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 2og9_1_B DATA FIRST_RESID 11 DATA SEQUENCE PSDRITWVRI SSCYLPLATP IXXXXXXXXX XXXXTEIAIL FAEIETAGGH DATA SEQUENCE QGLGFSYSKR AGGPGQFAHA REIAPALIGE DPSDIAKLWD KLCWAGASAG DATA SEQUENCE RSGLSTQAIG AFDVALWDLK AKRAGLSLAK LLGSYRDSVR CYNTSGGFLH DATA SEQUENCE TPIDQLXVNA SASIERGIGG IKLKVGQPDG ALDIARVTAV RKHLGDAVPL DATA SEQUENCE XVDANQQWDR PTAQRXCRIF EPFNLVWIEE PLDAYDHEGH AALALQFDTP DATA SEQUENCE IATGEXLTSA AEHGDLIRHR AADYLXPDAP RVGGITPFLK IASLAEHAGL DATA SEQUENCE XLAPHFAXEL HVHLAAAYPR EPWVEHFEWL EPLFNERIEI RDGRXLVPTR DATA SEQUENCE PGLGLTLSGQ VKAWTREEAQ VGTRP 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.295 177.300 -0.008 0.000 1.155 11 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 11 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 12 S N -0.534 115.156 115.700 -0.017 0.000 2.447 12 S HA 0.073 4.542 4.470 -0.000 0.000 0.233 12 S C 0.542 175.136 174.600 -0.010 0.000 1.006 12 S CA 1.837 60.024 58.200 -0.022 0.000 0.957 12 S CB -0.126 63.047 63.200 -0.046 0.000 0.773 12 S HN 0.718 nan 8.310 nan 0.000 0.507 13 D N -0.122 120.276 120.400 -0.003 0.000 2.893 13 D HA 0.321 4.961 4.640 -0.000 0.000 0.346 13 D C -1.755 174.557 176.300 0.019 0.000 1.402 13 D CA -0.591 53.423 54.000 0.023 0.000 0.815 13 D CB 0.779 41.595 40.800 0.027 0.000 1.403 13 D HN 0.456 nan 8.370 nan 0.000 0.484 14 R N 0.892 121.414 120.500 0.036 0.000 2.536 14 R HA 0.560 4.899 4.340 -0.000 0.000 0.269 14 R C -0.998 175.330 176.300 0.047 0.000 1.113 14 R CA -0.771 55.346 56.100 0.029 0.000 0.948 14 R CB 0.444 30.757 30.300 0.022 0.000 1.237 14 R HN 0.333 nan 8.270 nan 0.000 0.441 15 I N 3.462 124.054 120.570 0.037 0.000 2.618 15 I HA 0.046 4.216 4.170 -0.000 0.000 0.284 15 I C 1.051 177.209 176.117 0.067 0.000 1.146 15 I CA 0.236 61.569 61.300 0.055 0.000 1.425 15 I CB 1.528 39.540 38.000 0.020 0.000 1.383 15 I HN 0.980 nan 8.210 nan 0.000 0.562 16 T N 0.870 115.495 114.554 0.118 0.000 2.958 16 T HA 0.106 4.456 4.350 -0.000 0.000 0.256 16 T C -0.437 174.406 174.700 0.238 0.000 0.983 16 T CA -0.440 61.742 62.100 0.137 0.000 0.924 16 T CB 0.197 69.138 68.868 0.121 0.000 1.136 16 T HN 0.593 nan 8.240 nan 0.000 0.506 17 W N 0.846 122.161 121.300 0.025 0.000 3.256 17 W HA 0.640 5.300 4.660 -0.000 0.000 0.324 17 W C -2.515 174.037 176.519 0.055 0.000 1.196 17 W CA -0.928 56.439 57.345 0.037 0.000 1.206 17 W CB 1.826 31.311 29.460 0.042 0.000 1.385 17 W HN -0.018 nan 8.180 nan 0.000 0.522 18 V N 5.621 125.134 119.914 -0.669 0.000 2.777 18 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 18 V C -0.940 174.591 176.094 -0.939 0.000 1.112 18 V CA -1.053 60.873 62.300 -0.624 0.000 0.917 18 V CB 1.920 33.595 31.823 -0.246 0.000 1.018 18 V HN 0.528 nan 8.190 nan 0.000 0.426 19 R N 4.722 124.734 120.500 -0.815 0.000 2.532 19 R HA 0.799 5.139 4.340 -0.000 0.000 0.297 19 R C -1.257 174.992 176.300 -0.086 0.000 0.984 19 R CA -0.563 55.241 56.100 -0.493 0.000 0.884 19 R CB 1.705 31.679 30.300 -0.544 0.000 1.182 19 R HN 0.851 nan 8.270 nan 0.000 0.442 20 I N 0.309 120.911 120.570 0.052 0.000 2.530 20 I HA 0.632 4.802 4.170 -0.000 0.000 0.297 20 I C -0.948 175.385 176.117 0.360 0.000 1.011 20 I CA -0.722 60.682 61.300 0.173 0.000 1.107 20 I CB 2.498 40.551 38.000 0.089 0.000 1.285 20 I HN 0.412 nan 8.210 nan 0.000 0.436 21 S N 3.150 119.074 115.700 0.373 0.000 2.547 21 S HA 0.425 4.895 4.470 -0.000 0.000 0.281 21 S C -0.614 174.151 174.600 0.276 0.000 1.118 21 S CA -0.678 57.719 58.200 0.328 0.000 0.947 21 S CB 1.841 65.217 63.200 0.294 0.000 1.053 21 S HN 0.720 nan 8.310 nan 0.000 0.482 22 S N 1.619 117.349 115.700 0.050 0.000 2.474 22 S HA 0.394 4.864 4.470 -0.000 0.000 0.320 22 S C -0.467 174.155 174.600 0.036 0.000 1.067 22 S CA -0.483 57.699 58.200 -0.030 0.000 1.127 22 S CB -0.235 62.825 63.200 -0.233 0.000 0.971 22 S HN 0.829 nan 8.310 nan 0.000 0.472 23 C N 7.199 126.524 119.300 0.043 0.000 2.281 23 C HA 0.590 5.049 4.460 -0.000 0.000 0.325 23 C C -0.861 174.106 174.990 -0.039 0.000 1.282 23 C CA -0.738 58.377 59.018 0.162 0.000 1.640 23 C CB -1.094 26.874 27.740 0.380 0.000 2.288 23 C HN 0.877 nan 8.230 nan 0.000 0.507 24 Y N 5.937 126.276 120.300 0.064 0.000 2.454 24 Y HA 0.418 4.967 4.550 -0.000 0.000 0.345 24 Y C 0.328 176.063 175.900 -0.275 0.000 0.970 24 Y CA -0.439 57.622 58.100 -0.065 0.000 1.204 24 Y CB 0.734 39.149 38.460 -0.076 0.000 1.122 24 Y HN 0.643 nan 8.280 nan 0.000 0.514 25 L N 8.395 129.481 121.223 -0.228 0.000 2.325 25 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 25 L C -2.485 174.070 176.870 -0.525 0.000 1.089 25 L CA -2.087 52.442 54.840 -0.518 0.000 0.836 25 L CB 0.236 42.156 42.059 -0.232 0.000 1.184 25 L HN 0.276 nan 8.230 nan 0.000 0.444 26 P HA 0.166 nan 4.420 nan 0.000 0.279 26 P C -1.053 176.014 177.300 -0.387 0.000 1.239 26 P CA -0.300 62.506 63.100 -0.490 0.000 0.789 26 P CB 1.062 32.465 31.700 -0.495 0.000 0.933 27 L N 2.626 123.665 121.223 -0.306 0.000 2.289 27 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 27 L C 1.900 178.596 176.870 -0.291 0.000 1.049 27 L CA -0.756 53.864 54.840 -0.368 0.000 0.804 27 L CB 1.166 42.940 42.059 -0.475 0.000 1.195 27 L HN 0.382 nan 8.230 nan 0.000 0.428 28 A N 2.157 124.811 122.820 -0.276 0.000 1.986 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 28 A C 1.106 178.603 177.584 -0.145 0.000 1.171 28 A CA 1.942 53.880 52.037 -0.166 0.000 0.640 28 A CB -0.225 18.699 19.000 -0.126 0.000 0.811 28 A HN 0.685 nan 8.150 nan 0.000 0.451 29 T N -0.942 113.491 114.554 -0.202 0.000 2.971 29 T HA 0.536 4.886 4.350 -0.000 0.000 0.304 29 T C -3.239 171.351 174.700 -0.183 0.000 1.038 29 T CA -1.838 60.186 62.100 -0.128 0.000 1.007 29 T CB 1.437 70.298 68.868 -0.013 0.000 1.055 29 T HN -0.064 nan 8.240 nan 0.000 0.451 30 P HA 0.267 nan 4.420 nan 0.000 0.267 30 P C -0.421 176.756 177.300 -0.206 0.000 1.200 30 P CA -0.425 62.575 63.100 -0.166 0.000 0.772 30 P CB 0.341 31.961 31.700 -0.134 0.000 0.855 46 E N 0.610 120.771 120.200 -0.066 0.000 2.429 46 E HA 0.743 5.093 4.350 -0.000 0.000 0.280 46 E C -1.853 174.764 176.600 0.029 0.000 1.068 46 E CA -1.397 54.971 56.400 -0.053 0.000 0.837 46 E CB 1.438 31.126 29.700 -0.019 0.000 1.357 46 E HN 0.291 nan 8.360 nan 0.000 0.455 47 I N 0.822 121.409 120.570 0.028 0.000 2.499 47 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 47 I C -0.755 175.337 176.117 -0.042 0.000 1.048 47 I CA -1.071 60.278 61.300 0.081 0.000 1.062 47 I CB 2.042 40.161 38.000 0.199 0.000 1.238 47 I HN 0.745 nan 8.210 nan 0.000 0.426 48 A N 7.869 130.617 122.820 -0.120 0.000 2.354 48 A HA 0.636 4.955 4.320 -0.000 0.000 0.281 48 A C -0.408 177.047 177.584 -0.215 0.000 1.174 48 A CA -0.171 51.590 52.037 -0.459 0.000 0.828 48 A CB 0.028 18.723 19.000 -0.508 0.000 1.099 48 A HN 0.506 nan 8.150 nan 0.000 0.516 49 I N 3.510 123.918 120.570 -0.270 0.000 2.378 49 I HA 0.264 4.433 4.170 -0.000 0.000 0.291 49 I C -0.505 175.438 176.117 -0.290 0.000 0.992 49 I CA -0.644 60.512 61.300 -0.239 0.000 1.154 49 I CB 1.363 39.104 38.000 -0.430 0.000 1.315 49 I HN 0.582 nan 8.210 nan 0.000 0.448 50 L N 7.468 128.578 121.223 -0.189 0.000 2.262 50 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 50 L C -1.209 175.595 176.870 -0.111 0.000 1.035 50 L CA 0.162 54.955 54.840 -0.079 0.000 0.820 50 L CB 0.376 42.430 42.059 -0.008 0.000 1.204 50 L HN 0.184 nan 8.230 nan 0.000 0.424 51 F N 4.122 124.160 119.950 0.147 0.000 2.399 51 F HA 0.749 5.276 4.527 -0.000 0.000 0.334 51 F C 0.585 176.430 175.800 0.074 0.000 1.097 51 F CA -0.260 57.837 58.000 0.161 0.000 1.076 51 F CB 1.738 40.832 39.000 0.157 0.000 1.162 51 F HN 0.625 nan 8.300 nan 0.000 0.495 52 A N 3.025 126.003 122.820 0.264 0.000 2.343 52 A HA 0.714 5.034 4.320 -0.000 0.000 0.308 52 A C -0.958 176.743 177.584 0.194 0.000 1.092 52 A CA -0.658 51.441 52.037 0.102 0.000 0.751 52 A CB 0.815 19.723 19.000 -0.153 0.000 1.203 52 A HN 0.775 nan 8.150 nan 0.000 0.452 53 E N 1.646 121.930 120.200 0.140 0.000 2.187 53 E HA 0.630 4.979 4.350 -0.000 0.000 0.268 53 E C -1.290 175.377 176.600 0.111 0.000 0.896 53 E CA -0.338 56.160 56.400 0.163 0.000 0.766 53 E CB 2.352 32.173 29.700 0.201 0.000 1.142 53 E HN 0.606 nan 8.360 nan 0.000 0.408 54 I N 2.099 122.796 120.570 0.210 0.000 2.533 54 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 54 I C -0.426 175.866 176.117 0.291 0.000 1.056 54 I CA -0.563 60.860 61.300 0.206 0.000 1.057 54 I CB 2.000 40.102 38.000 0.170 0.000 1.240 54 I HN 0.421 nan 8.210 nan 0.000 0.423 55 E N 3.171 123.586 120.200 0.358 0.000 2.317 55 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 55 E C -0.996 175.741 176.600 0.230 0.000 0.885 55 E CA -0.733 55.854 56.400 0.312 0.000 0.760 55 E CB 2.937 32.856 29.700 0.365 0.000 1.227 55 E HN 0.681 nan 8.360 nan 0.000 0.434 56 T N -2.103 112.555 114.554 0.173 0.000 2.940 56 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 56 T C 0.953 175.712 174.700 0.100 0.000 1.045 56 T CA -0.224 61.959 62.100 0.138 0.000 1.018 56 T CB 1.610 70.569 68.868 0.153 0.000 1.151 56 T HN 0.420 nan 8.240 nan 0.000 0.529 57 A N 0.411 123.280 122.820 0.081 0.000 2.019 57 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 57 A C 2.220 179.828 177.584 0.041 0.000 1.164 57 A CA 1.544 53.612 52.037 0.052 0.000 0.644 57 A CB -1.444 17.582 19.000 0.044 0.000 0.805 57 A HN 1.151 nan 8.150 nan 0.000 0.449 58 G N -1.900 106.947 108.800 0.077 0.000 2.848 58 G HA2 0.342 4.302 3.960 -0.000 0.000 0.208 58 G HA3 0.342 4.302 3.960 -0.000 0.000 0.208 58 G C 1.150 176.001 174.900 -0.082 0.000 1.152 58 G CA 0.514 45.651 45.100 0.062 0.000 0.789 58 G HN 1.631 nan 8.290 nan 0.000 0.531 59 G N -0.585 108.181 108.800 -0.056 0.000 2.136 59 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 59 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 59 G C 0.220 175.014 174.900 -0.177 0.000 0.989 59 G CA 0.083 45.110 45.100 -0.122 0.000 0.682 59 G HN 0.611 nan 8.290 nan 0.000 0.522 60 H N 0.660 119.751 119.070 0.036 0.000 2.505 60 H HA 0.524 5.079 4.556 -0.000 0.000 0.351 60 H C 0.513 175.883 175.328 0.070 0.000 1.151 60 H CA 0.390 56.464 56.048 0.043 0.000 1.339 60 H CB 0.940 30.723 29.762 0.035 0.000 1.483 60 H HN 0.558 nan 8.280 nan 0.000 0.558 61 Q N 0.844 120.762 119.800 0.197 0.000 2.389 61 Q HA 0.600 4.940 4.340 -0.000 0.000 0.277 61 Q C -0.565 175.535 176.000 0.166 0.000 1.082 61 Q CA -1.281 54.630 55.803 0.178 0.000 0.810 61 Q CB 3.272 32.099 28.738 0.149 0.000 1.374 61 Q HN 0.778 nan 8.270 nan 0.000 0.422 62 G N 0.848 109.755 108.800 0.178 0.000 2.612 62 G HA2 0.637 4.597 3.960 -0.000 0.000 0.298 62 G HA3 0.637 4.597 3.960 -0.000 0.000 0.298 62 G C -2.064 172.949 174.900 0.188 0.000 1.336 62 G CA -0.483 44.715 45.100 0.163 0.000 0.953 62 G HN 0.345 nan 8.290 nan 0.000 0.482 63 L N 1.126 122.460 121.223 0.185 0.000 2.410 63 L HA 0.940 5.280 4.340 -0.000 0.000 0.270 63 L C 0.143 177.170 176.870 0.262 0.000 0.983 63 L CA -0.184 54.795 54.840 0.232 0.000 0.822 63 L CB 1.921 44.111 42.059 0.219 0.000 1.285 63 L HN 0.971 nan 8.230 nan 0.000 0.409 64 G N 2.886 111.877 108.800 0.319 0.000 2.708 64 G HA2 0.757 4.717 3.960 -0.000 0.000 0.289 64 G HA3 0.757 4.717 3.960 -0.000 0.000 0.289 64 G C -1.788 173.355 174.900 0.404 0.000 1.416 64 G CA -0.345 44.917 45.100 0.270 0.000 0.829 64 G HN 0.874 nan 8.290 nan 0.000 0.480 65 F N -1.623 118.394 119.950 0.111 0.000 2.741 65 F HA 0.873 5.400 4.527 -0.000 0.000 0.311 65 F C -0.595 175.213 175.800 0.014 0.000 1.149 65 F CA -1.108 56.894 58.000 0.004 0.000 0.930 65 F CB 1.540 40.479 39.000 -0.101 0.000 1.312 65 F HN 0.740 nan 8.300 nan 0.000 0.450 66 S N 0.397 116.198 115.700 0.168 0.000 2.732 66 S HA 0.897 5.367 4.470 -0.000 0.000 0.293 66 S C -1.805 172.992 174.600 0.328 0.000 1.159 66 S CA -0.379 57.916 58.200 0.159 0.000 0.847 66 S CB 1.716 64.922 63.200 0.010 0.000 1.169 66 S HN 1.375 nan 8.310 nan 0.000 0.501 67 Y N -1.212 119.157 120.300 0.116 0.000 2.689 67 Y HA 0.794 5.344 4.550 -0.000 0.000 0.333 67 Y C -1.363 174.548 175.900 0.018 0.000 1.208 67 Y CA -0.855 57.296 58.100 0.084 0.000 1.055 67 Y CB 0.966 39.566 38.460 0.233 0.000 1.304 67 Y HN 0.429 nan 8.280 nan 0.000 0.455 68 S N 1.583 117.265 115.700 -0.031 0.000 2.614 68 S HA 0.443 4.912 4.470 -0.000 0.000 0.288 68 S C -1.443 173.202 174.600 0.075 0.000 1.137 68 S CA -1.104 57.023 58.200 -0.121 0.000 0.992 68 S CB 1.346 64.500 63.200 -0.077 0.000 1.026 68 S HN 0.518 nan 8.310 nan 0.000 0.486 69 K N 2.831 123.274 120.400 0.071 0.000 2.253 69 K HA 0.564 4.884 4.320 -0.000 0.000 0.277 69 K C 0.200 176.837 176.600 0.061 0.000 1.053 69 K CA -0.443 55.918 56.287 0.123 0.000 0.892 69 K CB 0.775 33.357 32.500 0.136 0.000 1.102 69 K HN 0.628 nan 8.250 nan 0.000 0.469 70 R N 0.034 120.574 120.500 0.068 0.000 4.104 70 R HA -0.211 4.129 4.340 -0.000 0.000 0.321 70 R C -0.431 175.896 176.300 0.044 0.000 0.241 70 R CA 0.558 56.688 56.100 0.049 0.000 1.068 70 R CB -1.160 29.160 30.300 0.033 0.000 1.113 70 R HN 0.764 nan 8.270 nan 0.000 0.505 71 A N 0.588 123.427 122.820 0.032 0.000 2.540 71 A HA 0.407 4.726 4.320 -0.000 0.000 0.239 71 A C 1.291 178.884 177.584 0.015 0.000 1.061 71 A CA 1.395 53.451 52.037 0.032 0.000 0.758 71 A CB -0.035 18.977 19.000 0.020 0.000 0.991 71 A HN 1.242 nan 8.150 nan 0.000 0.502 72 G N 1.209 110.025 108.800 0.028 0.000 3.302 72 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 72 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 72 G C 1.242 176.155 174.900 0.023 0.000 1.008 72 G CA 0.627 45.730 45.100 0.005 0.000 0.852 72 G HN 1.567 nan 8.290 nan 0.000 0.485 73 G N 2.019 110.842 108.800 0.039 0.000 2.514 73 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 73 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 73 G C 0.131 175.105 174.900 0.124 0.000 1.198 73 G CA 2.142 47.259 45.100 0.029 0.000 0.780 73 G HN 0.491 nan 8.290 nan 0.000 0.565 74 P HA -0.047 nan 4.420 nan 0.000 0.215 74 P C 2.126 179.542 177.300 0.193 0.000 1.153 74 P CA 1.799 65.019 63.100 0.201 0.000 0.853 74 P CB -0.440 31.353 31.700 0.155 0.000 0.788 75 G N -0.431 108.443 108.800 0.123 0.000 2.418 75 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 75 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 75 G C 1.563 176.525 174.900 0.103 0.000 1.158 75 G CA 0.543 45.699 45.100 0.094 0.000 0.771 75 G HN 0.292 nan 8.290 nan 0.000 0.545 76 Q N -0.894 118.958 119.800 0.088 0.000 2.084 76 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 76 Q C 2.232 178.302 176.000 0.115 0.000 0.978 76 Q CA 1.287 57.134 55.803 0.074 0.000 0.844 76 Q CB -0.267 28.488 28.738 0.030 0.000 0.898 76 Q HN 0.528 nan 8.270 nan 0.000 0.426 77 F N 1.012 120.984 119.950 0.036 0.000 2.102 77 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 77 F C 2.144 177.986 175.800 0.070 0.000 1.105 77 F CA 1.337 59.365 58.000 0.046 0.000 1.239 77 F CB -0.414 38.621 39.000 0.059 0.000 0.991 77 F HN 0.002 nan 8.300 nan 0.000 0.474 78 A N -0.681 122.201 122.820 0.103 0.000 1.908 78 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 78 A C 2.052 179.604 177.584 -0.053 0.000 1.181 78 A CA 2.177 54.223 52.037 0.016 0.000 0.627 78 A CB -1.418 17.661 19.000 0.131 0.000 0.818 78 A HN 0.650 nan 8.150 nan 0.000 0.445 79 H N -0.376 118.654 119.070 -0.067 0.000 2.357 79 H HA 0.119 4.675 4.556 -0.000 0.000 0.301 79 H C 2.256 177.548 175.328 -0.061 0.000 1.082 79 H CA 1.687 57.702 56.048 -0.055 0.000 1.342 79 H CB -0.263 29.479 29.762 -0.033 0.000 1.389 79 H HN 0.401 nan 8.280 nan 0.000 0.511 80 A N 0.798 123.594 122.820 -0.039 0.000 1.908 80 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 80 A C 2.410 179.953 177.584 -0.069 0.000 1.181 80 A CA 1.869 53.914 52.037 0.013 0.000 0.627 80 A CB -0.704 18.222 19.000 -0.123 0.000 0.818 80 A HN 0.503 nan 8.150 nan 0.000 0.445 81 R N -0.352 119.949 120.500 -0.333 0.000 2.081 81 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 81 R C 2.195 178.373 176.300 -0.204 0.000 1.131 81 R CA 1.788 57.691 56.100 -0.328 0.000 0.960 81 R CB -0.274 29.725 30.300 -0.501 0.000 0.856 81 R HN 0.725 nan 8.270 nan 0.000 0.436 82 E N 0.623 120.693 120.200 -0.218 0.000 2.106 82 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 82 E C 1.900 178.366 176.600 -0.223 0.000 0.984 82 E CA 1.492 57.772 56.400 -0.200 0.000 0.806 82 E CB -0.079 29.494 29.700 -0.211 0.000 0.750 82 E HN 0.645 nan 8.360 nan 0.000 0.458 83 I N -2.995 117.407 120.570 -0.281 0.000 3.603 83 I HA 0.270 4.440 4.170 -0.000 0.000 0.297 83 I C 2.224 178.172 176.117 -0.281 0.000 1.269 83 I CA 0.532 61.675 61.300 -0.262 0.000 1.361 83 I CB 0.011 37.838 38.000 -0.289 0.000 1.063 83 I HN -0.023 nan 8.210 nan 0.000 0.448 84 A N 2.732 125.392 122.820 -0.266 0.000 1.927 84 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 84 A C 0.246 177.648 177.584 -0.304 0.000 1.185 84 A CA 2.084 53.893 52.037 -0.380 0.000 0.639 84 A CB -2.066 16.834 19.000 -0.166 0.000 0.820 84 A HN 0.408 nan 8.150 nan 0.000 0.451 85 P HA -0.119 nan 4.420 nan 0.000 0.218 85 P C 1.437 178.652 177.300 -0.143 0.000 1.146 85 P CA 1.617 64.632 63.100 -0.142 0.000 0.813 85 P CB -0.104 31.536 31.700 -0.101 0.000 0.778 86 A N -1.199 121.518 122.820 -0.172 0.000 2.172 86 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 86 A C 1.979 179.472 177.584 -0.151 0.000 1.154 86 A CA 1.042 52.994 52.037 -0.142 0.000 0.701 86 A CB -1.351 17.567 19.000 -0.137 0.000 0.789 86 A HN 0.185 nan 8.150 nan 0.000 0.465 87 L N -0.540 120.556 121.223 -0.212 0.000 2.307 87 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 87 L C 0.351 177.155 176.870 -0.109 0.000 1.099 87 L CA -0.138 54.589 54.840 -0.189 0.000 0.816 87 L CB -0.232 41.649 42.059 -0.295 0.000 0.952 87 L HN 0.260 nan 8.230 nan 0.000 0.455 88 I N 0.719 121.232 120.570 -0.095 0.000 2.752 88 I HA -0.022 4.147 4.170 -0.000 0.000 0.289 88 I C 1.475 177.576 176.117 -0.027 0.000 1.197 88 I CA 1.004 62.278 61.300 -0.043 0.000 1.432 88 I CB 0.238 38.218 38.000 -0.032 0.000 1.359 88 I HN 0.357 nan 8.210 nan 0.000 0.571 89 G N 3.831 112.628 108.800 -0.007 0.000 2.225 89 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 89 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 89 G C 0.227 175.122 174.900 -0.008 0.000 0.988 89 G CA -0.402 44.696 45.100 -0.003 0.000 0.625 89 G HN 0.580 nan 8.290 nan 0.000 0.527 90 E N 1.102 121.292 120.200 -0.018 0.000 2.349 90 E HA 0.326 4.676 4.350 -0.000 0.000 0.265 90 E C -0.434 176.157 176.600 -0.015 0.000 1.064 90 E CA -0.551 55.837 56.400 -0.020 0.000 0.886 90 E CB 0.909 30.589 29.700 -0.032 0.000 1.036 90 E HN 0.252 nan 8.360 nan 0.000 0.413 91 D N 3.215 123.604 120.400 -0.017 0.000 2.338 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.255 91 D C -1.461 174.817 176.300 -0.037 0.000 1.237 91 D CA -1.883 52.103 54.000 -0.023 0.000 0.883 91 D CB 0.892 41.677 40.800 -0.025 0.000 1.087 91 D HN 0.059 nan 8.370 nan 0.000 0.485 92 P HA -0.104 nan 4.420 nan 0.000 0.223 92 P C 1.000 178.234 177.300 -0.109 0.000 1.144 92 P CA 0.525 63.591 63.100 -0.056 0.000 0.783 92 P CB 0.436 32.116 31.700 -0.035 0.000 0.771 93 S N -0.202 115.430 115.700 -0.114 0.000 2.453 93 S HA -0.034 4.435 4.470 -0.000 0.000 0.231 93 S C 0.795 175.301 174.600 -0.157 0.000 1.005 93 S CA 0.738 58.844 58.200 -0.155 0.000 0.949 93 S CB -0.546 62.580 63.200 -0.124 0.000 0.774 93 S HN 0.216 nan 8.310 nan 0.000 0.510 94 D N 1.726 122.065 120.400 -0.101 0.000 2.845 94 D HA 0.254 4.894 4.640 -0.000 0.000 0.235 94 D C 1.069 177.331 176.300 -0.062 0.000 1.158 94 D CA -0.045 53.913 54.000 -0.070 0.000 0.990 94 D CB -0.167 40.615 40.800 -0.029 0.000 1.094 94 D HN 0.324 nan 8.370 nan 0.000 0.486 95 I N 0.682 121.167 120.570 -0.142 0.000 2.127 95 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 95 I C 2.419 178.572 176.117 0.060 0.000 1.075 95 I CA 1.139 62.367 61.300 -0.120 0.000 1.334 95 I CB -0.178 37.567 38.000 -0.425 0.000 1.040 95 I HN 0.169 nan 8.210 nan 0.000 0.405 96 A N 0.651 123.508 122.820 0.061 0.000 1.902 96 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 96 A C 2.416 180.115 177.584 0.190 0.000 1.181 96 A CA 1.841 53.960 52.037 0.136 0.000 0.623 96 A CB -0.548 18.499 19.000 0.079 0.000 0.818 96 A HN 0.361 nan 8.150 nan 0.000 0.443 97 K N -0.294 120.181 120.400 0.124 0.000 2.063 97 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 97 K C 1.834 178.530 176.600 0.160 0.000 1.048 97 K CA 1.530 57.896 56.287 0.131 0.000 0.928 97 K CB -0.301 32.241 32.500 0.071 0.000 0.713 97 K HN 0.494 nan 8.250 nan 0.000 0.442 98 L N -0.758 120.544 121.223 0.130 0.000 2.156 98 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 98 L C 2.253 179.223 176.870 0.168 0.000 1.095 98 L CA 0.858 55.762 54.840 0.107 0.000 0.770 98 L CB -0.412 41.677 42.059 0.049 0.000 0.914 98 L HN 0.407 nan 8.230 nan 0.000 0.439 99 W N 1.645 122.984 121.300 0.064 0.000 2.355 99 W HA -0.226 4.434 4.660 -0.000 0.000 0.309 99 W C 2.198 178.764 176.519 0.079 0.000 1.206 99 W CA 1.701 59.098 57.345 0.086 0.000 1.284 99 W CB 0.058 29.579 29.460 0.102 0.000 1.145 99 W HN 0.149 nan 8.180 nan 0.000 0.502 100 D N -0.097 120.596 120.400 0.488 0.000 2.117 100 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 100 D C 1.942 178.437 176.300 0.326 0.000 0.987 100 D CA 1.617 55.855 54.000 0.397 0.000 0.829 100 D CB -0.579 40.470 40.800 0.416 0.000 0.961 100 D HN 0.231 nan 8.370 nan 0.000 0.460 101 K N 0.577 121.131 120.400 0.257 0.000 2.057 101 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 101 K C 2.191 178.859 176.600 0.112 0.000 1.049 101 K CA 0.660 57.072 56.287 0.208 0.000 0.931 101 K CB -0.087 32.472 32.500 0.099 0.000 0.714 101 K HN 0.115 nan 8.250 nan 0.000 0.440 102 L N 0.494 121.713 121.223 -0.006 0.000 2.141 102 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 102 L C 2.817 179.618 176.870 -0.114 0.000 1.094 102 L CA 0.768 55.552 54.840 -0.094 0.000 0.763 102 L CB -0.487 41.472 42.059 -0.166 0.000 0.908 102 L HN 0.452 nan 8.230 nan 0.000 0.437 103 C N -0.435 118.737 119.300 -0.212 0.000 2.446 103 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 103 C C 2.576 177.470 174.990 -0.160 0.000 1.275 103 C CA 0.242 59.079 59.018 -0.301 0.000 1.727 103 C CB -0.989 26.479 27.740 -0.454 0.000 2.010 103 C HN 0.634 nan 8.230 nan 0.000 0.486 104 W N 0.725 122.010 121.300 -0.024 0.000 2.402 104 W HA -0.001 4.659 4.660 -0.000 0.000 0.286 104 W C 2.576 179.088 176.519 -0.012 0.000 1.221 104 W CA 1.066 58.410 57.345 -0.002 0.000 1.257 104 W CB -0.395 29.071 29.460 0.009 0.000 1.120 104 W HN 0.374 nan 8.180 nan 0.000 0.551 105 A N -0.170 122.761 122.820 0.185 0.000 2.076 105 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 105 A C 1.781 179.409 177.584 0.073 0.000 1.160 105 A CA 1.615 53.705 52.037 0.087 0.000 0.653 105 A CB -0.898 18.104 19.000 0.003 0.000 0.801 105 A HN 0.240 nan 8.150 nan 0.000 0.455 106 G N -2.045 106.806 108.800 0.085 0.000 4.716 106 G HA2 0.451 4.411 3.960 -0.000 0.000 0.282 106 G HA3 0.451 4.411 3.960 -0.000 0.000 0.282 106 G C 0.833 175.763 174.900 0.049 0.000 1.173 106 G CA 0.723 45.894 45.100 0.118 0.000 0.913 106 G HN 0.518 nan 8.290 nan 0.000 0.566 107 A N 0.993 123.848 122.820 0.058 0.000 1.948 107 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 107 A C 2.627 180.206 177.584 -0.008 0.000 1.177 107 A CA 2.496 54.535 52.037 0.004 0.000 0.636 107 A CB -0.418 18.674 19.000 0.153 0.000 0.815 107 A HN 1.125 nan 8.150 nan 0.000 0.449 108 S N -0.682 115.034 115.700 0.027 0.000 2.555 108 S HA 0.297 4.767 4.470 -0.000 0.000 0.230 108 S C 1.581 176.172 174.600 -0.016 0.000 0.978 108 S CA 0.901 59.109 58.200 0.013 0.000 0.934 108 S CB -0.280 62.937 63.200 0.027 0.000 0.766 108 S HN 0.870 nan 8.310 nan 0.000 0.533 109 A N 0.866 123.664 122.820 -0.036 0.000 2.178 109 A HA 0.600 4.919 4.320 -0.000 0.000 0.211 109 A C 1.409 178.936 177.584 -0.095 0.000 1.157 109 A CA 0.425 52.412 52.037 -0.084 0.000 0.780 109 A CB -0.935 17.973 19.000 -0.153 0.000 0.828 109 A HN 1.538 nan 8.150 nan 0.000 0.476 110 G N -0.759 107.989 108.800 -0.086 0.000 2.698 110 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 110 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 110 G C 0.033 174.879 174.900 -0.090 0.000 1.345 110 G CA -0.161 44.891 45.100 -0.081 0.000 0.871 110 G HN 0.388 nan 8.290 nan 0.000 0.540 111 R N 0.270 120.747 120.500 -0.038 0.000 2.552 111 R HA 0.468 4.808 4.340 -0.000 0.000 0.314 111 R C 0.651 177.010 176.300 0.099 0.000 1.041 111 R CA 0.653 56.775 56.100 0.037 0.000 1.076 111 R CB 0.343 30.690 30.300 0.079 0.000 1.290 111 R HN 1.028 nan 8.270 nan 0.000 0.563 112 S N -1.915 113.806 115.700 0.036 0.000 2.615 112 S HA 0.787 5.257 4.470 -0.000 0.000 0.269 112 S C 0.100 174.699 174.600 -0.002 0.000 1.161 112 S CA -0.260 57.973 58.200 0.054 0.000 0.817 112 S CB 2.176 65.416 63.200 0.067 0.000 1.131 112 S HN 0.304 nan 8.310 nan 0.000 0.467 113 G N 0.518 109.320 108.800 0.003 0.000 2.545 113 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 113 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 113 G C 0.413 175.273 174.900 -0.066 0.000 1.314 113 G CA -0.186 44.892 45.100 -0.035 0.000 0.906 113 G HN 1.325 nan 8.290 nan 0.000 0.563 114 L N 1.150 122.317 121.223 -0.094 0.000 2.043 114 L HA -0.146 4.193 4.340 -0.000 0.000 0.212 114 L C 3.404 180.180 176.870 -0.156 0.000 1.075 114 L CA 2.912 57.687 54.840 -0.109 0.000 0.752 114 L CB -0.863 41.134 42.059 -0.103 0.000 0.891 114 L HN 0.877 nan 8.230 nan 0.000 0.432 115 S N -0.830 114.700 115.700 -0.282 0.000 2.368 115 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 115 S C 1.993 176.500 174.600 -0.154 0.000 1.029 115 S CA 1.527 59.476 58.200 -0.418 0.000 0.988 115 S CB -1.020 61.794 63.200 -0.643 0.000 0.838 115 S HN 0.577 nan 8.310 nan 0.000 0.462 116 T N -0.326 114.147 114.554 -0.136 0.000 3.023 116 T HA 0.062 4.411 4.350 -0.000 0.000 0.266 116 T C 1.856 176.556 174.700 0.001 0.000 1.093 116 T CA 0.818 62.852 62.100 -0.110 0.000 1.129 116 T CB -0.468 68.415 68.868 0.024 0.000 0.899 116 T HN 0.519 nan 8.240 nan 0.000 0.491 117 Q N 0.851 120.646 119.800 -0.007 0.000 2.123 117 Q HA 0.191 4.530 4.340 -0.000 0.000 0.199 117 Q C 2.758 178.746 176.000 -0.019 0.000 0.966 117 Q CA 1.185 56.988 55.803 -0.001 0.000 0.845 117 Q CB -0.345 28.364 28.738 -0.050 0.000 0.907 117 Q HN 0.708 nan 8.270 nan 0.000 0.439 118 A N 1.008 123.816 122.820 -0.019 0.000 1.898 118 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 118 A C 2.022 179.583 177.584 -0.039 0.000 1.181 118 A CA 0.974 52.992 52.037 -0.031 0.000 0.620 118 A CB -0.563 18.492 19.000 0.093 0.000 0.819 118 A HN 0.284 nan 8.150 nan 0.000 0.442 119 I N -0.147 120.451 120.570 0.046 0.000 2.264 119 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 119 I C 2.659 178.848 176.117 0.120 0.000 1.111 119 I CA 1.088 62.437 61.300 0.082 0.000 1.382 119 I CB -0.604 37.199 38.000 -0.329 0.000 1.060 119 I HN 0.413 nan 8.210 nan 0.000 0.418 120 G N 0.572 109.435 108.800 0.105 0.000 2.442 120 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 120 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 120 G C 1.860 176.800 174.900 0.066 0.000 1.141 120 G CA 0.863 46.067 45.100 0.173 0.000 0.763 120 G HN 0.504 nan 8.290 nan 0.000 0.554 121 A N 0.517 123.291 122.820 -0.077 0.000 1.902 121 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 121 A C 2.140 179.669 177.584 -0.091 0.000 1.181 121 A CA 1.509 53.455 52.037 -0.151 0.000 0.623 121 A CB -0.519 18.296 19.000 -0.308 0.000 0.818 121 A HN 0.282 nan 8.150 nan 0.000 0.443 122 F N 0.040 120.039 119.950 0.081 0.000 2.146 122 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 122 F C 2.047 177.919 175.800 0.119 0.000 1.096 122 F CA 1.313 59.358 58.000 0.075 0.000 1.275 122 F CB -0.898 38.118 39.000 0.026 0.000 1.008 122 F HN 0.355 nan 8.300 nan 0.000 0.480 123 D N 0.272 120.884 120.400 0.354 0.000 2.104 123 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 123 D C 2.174 178.701 176.300 0.379 0.000 0.994 123 D CA 1.292 55.526 54.000 0.389 0.000 0.830 123 D CB -0.062 41.048 40.800 0.516 0.000 0.959 123 D HN 0.033 nan 8.370 nan 0.000 0.452 124 V N 0.602 120.667 119.914 0.251 0.000 2.407 124 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 124 V C 2.514 178.731 176.094 0.205 0.000 1.055 124 V CA 1.683 64.090 62.300 0.179 0.000 1.049 124 V CB -0.886 30.919 31.823 -0.030 0.000 0.662 124 V HN 0.354 nan 8.190 nan 0.000 0.455 125 A N -0.136 122.801 122.820 0.195 0.000 1.902 125 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 125 A C 2.213 179.898 177.584 0.169 0.000 1.181 125 A CA 1.769 53.921 52.037 0.192 0.000 0.623 125 A CB -0.532 18.597 19.000 0.215 0.000 0.818 125 A HN 0.502 nan 8.150 nan 0.000 0.443 126 L N -2.796 118.519 121.223 0.154 0.000 2.083 126 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 126 L C 2.573 179.428 176.870 -0.024 0.000 1.083 126 L CA 1.223 56.085 54.840 0.037 0.000 0.752 126 L CB -0.459 41.584 42.059 -0.027 0.000 0.899 126 L HN 0.606 nan 8.230 nan 0.000 0.433 127 W N 0.538 121.862 121.300 0.040 0.000 2.381 127 W HA -0.205 4.455 4.660 -0.000 0.000 0.301 127 W C 2.417 178.926 176.519 -0.016 0.000 1.205 127 W CA 1.328 58.676 57.345 0.005 0.000 1.285 127 W CB -0.232 29.220 29.460 -0.013 0.000 1.133 127 W HN 0.216 nan 8.180 nan 0.000 0.521 128 D N 0.255 120.786 120.400 0.219 0.000 2.123 128 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 128 D C 2.070 178.425 176.300 0.092 0.000 0.992 128 D CA 1.476 55.545 54.000 0.116 0.000 0.833 128 D CB -0.417 40.446 40.800 0.106 0.000 0.954 128 D HN 0.139 nan 8.370 nan 0.000 0.455 129 L N 0.011 121.287 121.223 0.088 0.000 2.046 129 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 129 L C 2.382 179.254 176.870 0.003 0.000 1.077 129 L CA 1.496 56.374 54.840 0.063 0.000 0.747 129 L CB -0.327 41.770 42.059 0.063 0.000 0.896 129 L HN 0.007 nan 8.230 nan 0.000 0.432 130 K N -0.263 120.116 120.400 -0.034 0.000 2.057 130 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 130 K C 1.988 178.583 176.600 -0.008 0.000 1.050 130 K CA 1.226 57.466 56.287 -0.079 0.000 0.935 130 K CB -0.162 32.241 32.500 -0.162 0.000 0.715 130 K HN 0.443 nan 8.250 nan 0.000 0.439 131 A N 1.594 124.448 122.820 0.057 0.000 1.877 131 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 131 A C 1.923 179.531 177.584 0.040 0.000 1.186 131 A CA 1.809 53.883 52.037 0.062 0.000 0.620 131 A CB -0.414 18.622 19.000 0.061 0.000 0.822 131 A HN 0.328 nan 8.150 nan 0.000 0.443 132 K N -0.842 119.587 120.400 0.047 0.000 2.097 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 132 K C 2.324 178.971 176.600 0.078 0.000 1.049 132 K CA 1.372 57.698 56.287 0.064 0.000 0.933 132 K CB -0.190 32.363 32.500 0.088 0.000 0.717 132 K HN 0.472 nan 8.250 nan 0.000 0.442 133 R N 0.746 121.274 120.500 0.046 0.000 2.127 133 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 133 R C 1.726 178.043 176.300 0.028 0.000 1.134 133 R CA 1.572 57.678 56.100 0.011 0.000 0.975 133 R CB -0.098 30.082 30.300 -0.199 0.000 0.865 133 R HN 0.184 nan 8.270 nan 0.000 0.447 134 A N -0.527 122.304 122.820 0.019 0.000 2.275 134 A HA 0.241 4.561 4.320 -0.000 0.000 0.212 134 A C 1.186 178.789 177.584 0.032 0.000 1.201 134 A CA 0.589 52.640 52.037 0.022 0.000 0.843 134 A CB 0.079 19.090 19.000 0.019 0.000 0.873 134 A HN 0.529 nan 8.150 nan 0.000 0.492 135 G N -0.748 108.076 108.800 0.041 0.000 2.198 135 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 135 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 135 G C -0.097 174.823 174.900 0.033 0.000 1.025 135 G CA 0.687 45.810 45.100 0.038 0.000 0.769 135 G HN 0.505 nan 8.290 nan 0.000 0.507 136 L N 0.362 121.605 121.223 0.033 0.000 2.341 136 L HA 0.683 5.023 4.340 -0.000 0.000 0.267 136 L C 1.142 178.028 176.870 0.027 0.000 1.009 136 L CA -0.675 54.184 54.840 0.032 0.000 0.819 136 L CB 1.990 44.070 42.059 0.034 0.000 1.323 136 L HN 0.330 nan 8.230 nan 0.000 0.425 137 S N 0.566 116.287 115.700 0.035 0.000 2.596 137 S HA 0.102 4.572 4.470 -0.000 0.000 0.260 137 S C 0.789 175.370 174.600 -0.032 0.000 1.336 137 S CA -0.556 57.656 58.200 0.021 0.000 0.993 137 S CB 0.904 64.182 63.200 0.130 0.000 0.923 137 S HN 0.587 nan 8.310 nan 0.000 0.567 138 L N 1.499 122.585 121.223 -0.228 0.000 2.083 138 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 138 L C 2.560 179.413 176.870 -0.028 0.000 1.083 138 L CA 2.294 57.017 54.840 -0.195 0.000 0.752 138 L CB -1.635 40.151 42.059 -0.454 0.000 0.899 138 L HN 0.928 nan 8.230 nan 0.000 0.433 139 A N -0.677 122.231 122.820 0.146 0.000 1.908 139 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 139 A C 2.235 179.869 177.584 0.082 0.000 1.181 139 A CA 1.750 53.889 52.037 0.170 0.000 0.627 139 A CB -0.479 18.663 19.000 0.236 0.000 0.818 139 A HN 0.405 nan 8.150 nan 0.000 0.445 140 K N -0.791 119.652 120.400 0.072 0.000 2.228 140 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 140 K C 1.846 178.469 176.600 0.038 0.000 1.051 140 K CA 0.892 57.204 56.287 0.041 0.000 0.960 140 K CB -0.591 31.931 32.500 0.038 0.000 0.743 140 K HN 0.474 nan 8.250 nan 0.000 0.458 141 L N 1.163 122.419 121.223 0.054 0.000 2.027 141 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 141 L C 1.955 178.880 176.870 0.092 0.000 1.074 141 L CA 1.489 56.378 54.840 0.082 0.000 0.745 141 L CB -0.432 41.703 42.059 0.127 0.000 0.898 141 L HN 0.023 nan 8.230 nan 0.000 0.433 142 L N -0.160 121.104 121.223 0.069 0.000 2.156 142 L HA 0.196 4.535 4.340 -0.000 0.000 0.208 142 L C 0.894 177.782 176.870 0.030 0.000 1.095 142 L CA 0.466 55.335 54.840 0.048 0.000 0.770 142 L CB -0.948 41.103 42.059 -0.012 0.000 0.914 142 L HN 0.529 nan 8.230 nan 0.000 0.439 143 G N 0.421 109.227 108.800 0.010 0.000 3.355 143 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.686 143 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.686 143 G C -0.306 174.554 174.900 -0.066 0.000 1.097 143 G CA -0.267 44.805 45.100 -0.047 0.000 0.881 143 G HN 0.296 nan 8.290 nan 0.000 0.550 144 S N 1.550 117.199 115.700 -0.085 0.000 2.681 144 S HA 0.813 5.283 4.470 -0.000 0.000 0.299 144 S C 0.444 174.943 174.600 -0.169 0.000 1.113 144 S CA -0.659 57.518 58.200 -0.038 0.000 1.013 144 S CB 1.974 65.190 63.200 0.026 0.000 1.076 144 S HN 0.795 nan 8.310 nan 0.000 0.534 145 Y N 0.429 120.742 120.300 0.020 0.000 2.430 145 Y HA 0.372 4.922 4.550 -0.000 0.000 0.248 145 Y C 1.028 176.932 175.900 0.006 0.000 1.108 145 Y CA -0.325 57.780 58.100 0.009 0.000 1.264 145 Y CB 0.548 39.012 38.460 0.006 0.000 1.172 145 Y HN 0.740 nan 8.280 nan 0.000 0.520 146 R N -1.560 119.023 120.500 0.138 0.000 2.692 146 R HA 0.323 4.663 4.340 -0.000 0.000 0.269 146 R C -1.193 175.131 176.300 0.040 0.000 1.030 146 R CA -0.641 55.504 56.100 0.075 0.000 0.882 146 R CB 0.886 31.227 30.300 0.068 0.000 1.250 146 R HN -0.183 nan 8.270 nan 0.000 0.465 147 D N 0.567 120.978 120.400 0.018 0.000 2.369 147 D HA 0.077 4.717 4.640 -0.000 0.000 0.211 147 D C -0.205 176.090 176.300 -0.010 0.000 1.077 147 D CA 0.627 54.630 54.000 0.004 0.000 0.842 147 D CB 0.746 41.548 40.800 0.003 0.000 0.947 147 D HN 0.574 nan 8.370 nan 0.000 0.509 148 S N -0.791 114.902 115.700 -0.011 0.000 2.550 148 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 148 S C -0.920 173.663 174.600 -0.028 0.000 1.145 148 S CA -0.788 57.398 58.200 -0.024 0.000 0.852 148 S CB 2.418 65.603 63.200 -0.024 0.000 1.119 148 S HN -0.186 nan 8.310 nan 0.000 0.465 149 V N 1.990 121.883 119.914 -0.035 0.000 2.604 149 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 149 V C 0.229 176.277 176.094 -0.077 0.000 1.043 149 V CA -1.021 61.253 62.300 -0.044 0.000 0.888 149 V CB 1.807 33.627 31.823 -0.006 0.000 0.995 149 V HN 0.946 nan 8.190 nan 0.000 0.429 150 R N 2.074 122.454 120.500 -0.200 0.000 2.538 150 R HA 0.276 4.616 4.340 -0.000 0.000 0.282 150 R C -0.039 176.249 176.300 -0.020 0.000 1.009 150 R CA 0.099 55.985 56.100 -0.356 0.000 1.063 150 R CB 0.116 29.746 30.300 -1.117 0.000 0.945 150 R HN 0.958 nan 8.270 nan 0.000 0.414 151 C N 2.187 121.578 119.300 0.152 0.000 2.971 151 C HA 0.899 5.359 4.460 -0.000 0.000 0.310 151 C C -0.981 174.311 174.990 0.503 0.000 1.285 151 C CA -1.204 58.003 59.018 0.315 0.000 1.593 151 C CB 1.126 28.949 27.740 0.138 0.000 2.076 151 C HN 0.934 nan 8.230 nan 0.000 0.472 152 Y N 0.227 120.686 120.300 0.266 0.000 2.638 152 Y HA 0.854 5.403 4.550 -0.000 0.000 0.335 152 Y C -0.931 175.018 175.900 0.082 0.000 1.155 152 Y CA -0.742 57.430 58.100 0.121 0.000 1.046 152 Y CB 1.008 39.436 38.460 -0.054 0.000 1.303 152 Y HN 1.032 nan 8.280 nan 0.000 0.460 153 N N -1.407 117.356 118.700 0.105 0.000 2.853 153 N HA 0.300 5.040 4.740 -0.000 0.000 0.258 153 N C -0.321 175.227 175.510 0.064 0.000 1.444 153 N CA -0.255 52.812 53.050 0.029 0.000 0.837 153 N CB 1.298 39.805 38.487 0.033 0.000 1.489 153 N HN 0.911 nan 8.380 nan 0.000 0.529 154 T N -4.041 110.524 114.554 0.017 0.000 3.044 154 T HA 0.164 4.514 4.350 -0.000 0.000 0.250 154 T C 0.046 174.704 174.700 -0.071 0.000 1.081 154 T CA 0.570 62.647 62.100 -0.038 0.000 1.040 154 T CB -0.619 68.193 68.868 -0.094 0.000 0.962 154 T HN 0.621 nan 8.240 nan 0.000 0.506 155 S N 0.622 116.301 115.700 -0.036 0.000 3.641 155 S HA -0.069 4.401 4.470 -0.000 0.000 0.346 155 S C 1.275 175.837 174.600 -0.063 0.000 1.074 155 S CA 0.825 59.006 58.200 -0.032 0.000 1.026 155 S CB -2.048 61.136 63.200 -0.027 0.000 0.908 155 S HN 1.912 nan 8.310 nan 0.000 0.479 156 G N -0.443 108.301 108.800 -0.093 0.000 2.249 156 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.273 156 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.273 156 G C 0.238 174.928 174.900 -0.350 0.000 1.036 156 G CA 0.310 45.312 45.100 -0.164 0.000 0.824 156 G HN 1.500 nan 8.290 nan 0.000 0.504 157 G N -1.079 107.466 108.800 -0.424 0.000 2.356 157 G HA2 0.736 4.696 3.960 -0.000 0.000 0.322 157 G HA3 0.736 4.696 3.960 -0.000 0.000 0.322 157 G C -0.671 173.852 174.900 -0.627 0.000 1.125 157 G CA -0.820 44.044 45.100 -0.394 0.000 0.885 157 G HN 0.223 nan 8.290 nan 0.000 0.467 158 F N -0.063 119.786 119.950 -0.168 0.000 2.664 158 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 158 F C 1.302 176.933 175.800 -0.282 0.000 1.090 158 F CA -1.024 56.812 58.000 -0.274 0.000 0.978 158 F CB 1.649 40.296 39.000 -0.588 0.000 1.378 158 F HN 0.278 nan 8.300 nan 0.000 0.495 159 L N 0.353 121.599 121.223 0.037 0.000 2.127 159 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 159 L C 1.905 178.803 176.870 0.046 0.000 1.089 159 L CA 1.611 56.475 54.840 0.039 0.000 0.757 159 L CB -0.590 41.518 42.059 0.081 0.000 0.899 159 L HN 0.741 nan 8.230 nan 0.000 0.434 160 H N -3.626 115.534 119.070 0.149 0.000 2.539 160 H HA 0.130 4.686 4.556 -0.000 0.000 0.267 160 H C 0.379 175.774 175.328 0.112 0.000 0.982 160 H CA -0.221 55.891 56.048 0.107 0.000 1.146 160 H CB -0.869 28.940 29.762 0.078 0.000 1.382 160 H HN -0.067 nan 8.280 nan 0.000 0.577 161 T N 3.851 118.408 114.554 0.004 0.000 2.737 161 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 161 T C -2.430 172.303 174.700 0.054 0.000 0.922 161 T CA -1.278 60.861 62.100 0.065 0.000 1.079 161 T CB 0.979 69.840 68.868 -0.013 0.000 0.892 161 T HN 0.218 nan 8.240 nan 0.000 0.514 162 P HA 0.122 nan 4.420 nan 0.000 0.263 162 P C 1.037 178.345 177.300 0.014 0.000 1.195 162 P CA -0.034 63.091 63.100 0.042 0.000 0.762 162 P CB 0.237 31.962 31.700 0.042 0.000 0.799 163 I N 2.050 122.624 120.570 0.006 0.000 2.229 163 I HA -0.370 3.800 4.170 -0.000 0.000 0.250 163 I C 1.542 177.633 176.117 -0.043 0.000 1.096 163 I CA 1.614 62.905 61.300 -0.014 0.000 1.358 163 I CB -0.612 37.383 38.000 -0.008 0.000 1.047 163 I HN 0.442 nan 8.210 nan 0.000 0.422 164 D N 0.913 121.289 120.400 -0.040 0.000 2.116 164 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 164 D C 2.121 178.384 176.300 -0.061 0.000 0.998 164 D CA 1.571 55.533 54.000 -0.064 0.000 0.836 164 D CB -0.489 40.290 40.800 -0.035 0.000 0.951 164 D HN 0.584 nan 8.370 nan 0.000 0.449 165 Q N 0.386 120.171 119.800 -0.025 0.000 2.079 165 Q HA 0.030 4.370 4.340 -0.000 0.000 0.200 165 Q C 1.649 177.639 176.000 -0.016 0.000 0.974 165 Q CA 0.103 55.900 55.803 -0.010 0.000 0.840 165 Q CB 0.152 28.899 28.738 0.015 0.000 0.898 165 Q HN 0.295 nan 8.270 nan 0.000 0.430 169 N N 1.820 120.538 118.700 0.030 0.000 2.171 169 N HA 0.087 4.827 4.740 -0.000 0.000 0.184 169 N C 1.934 177.456 175.510 0.021 0.000 1.021 169 N CA 1.468 54.530 53.050 0.019 0.000 0.854 169 N CB -0.054 38.435 38.487 0.003 0.000 0.994 169 N HN 0.694 nan 8.380 nan 0.000 0.426 170 A N 0.826 123.665 122.820 0.031 0.000 1.933 170 A HA -0.099 4.220 4.320 -0.000 0.000 0.218 170 A C 2.335 179.941 177.584 0.036 0.000 1.175 170 A CA 1.383 53.437 52.037 0.029 0.000 0.628 170 A CB -0.513 18.512 19.000 0.041 0.000 0.814 170 A HN 0.158 nan 8.150 nan 0.000 0.444 171 S N -0.078 115.665 115.700 0.073 0.000 2.368 171 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 171 S C 2.291 176.900 174.600 0.016 0.000 1.030 171 S CA 1.190 59.414 58.200 0.041 0.000 0.999 171 S CB -0.441 62.811 63.200 0.087 0.000 0.844 171 S HN 0.797 nan 8.310 nan 0.000 0.459 172 A N 1.397 124.230 122.820 0.022 0.000 1.898 172 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 172 A C 2.340 179.916 177.584 -0.013 0.000 1.181 172 A CA 1.804 53.844 52.037 0.005 0.000 0.620 172 A CB -0.932 18.074 19.000 0.009 0.000 0.819 172 A HN 0.437 nan 8.150 nan 0.000 0.442 173 S N 0.107 115.797 115.700 -0.017 0.000 2.359 173 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 173 S C 1.824 176.399 174.600 -0.041 0.000 1.035 173 S CA 1.524 59.699 58.200 -0.042 0.000 1.018 173 S CB -0.407 62.771 63.200 -0.037 0.000 0.876 173 S HN 0.473 nan 8.310 nan 0.000 0.448 174 I N 1.990 122.548 120.570 -0.021 0.000 2.208 174 I HA -0.128 4.041 4.170 -0.000 0.000 0.245 174 I C 2.395 178.499 176.117 -0.022 0.000 1.097 174 I CA 1.321 62.611 61.300 -0.017 0.000 1.363 174 I CB -1.395 36.597 38.000 -0.015 0.000 1.051 174 I HN 0.281 nan 8.210 nan 0.000 0.413 175 E N 0.981 121.168 120.200 -0.022 0.000 2.153 175 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 175 E C 1.986 178.571 176.600 -0.024 0.000 0.988 175 E CA 0.850 57.238 56.400 -0.020 0.000 0.811 175 E CB -0.287 29.404 29.700 -0.014 0.000 0.746 175 E HN 0.645 nan 8.360 nan 0.000 0.466 176 R N -0.502 119.976 120.500 -0.035 0.000 2.320 176 R HA 0.209 4.549 4.340 -0.000 0.000 0.211 176 R C 1.032 177.299 176.300 -0.055 0.000 0.931 176 R CA 0.756 56.829 56.100 -0.045 0.000 1.071 176 R CB 0.213 30.480 30.300 -0.056 0.000 1.025 176 R HN 0.114 nan 8.270 nan 0.000 0.495 177 G N 0.876 109.649 108.800 -0.046 0.000 2.184 177 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.206 177 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.206 177 G C 0.062 174.939 174.900 -0.038 0.000 0.995 177 G CA -0.376 44.700 45.100 -0.040 0.000 0.651 177 G HN 0.158 nan 8.290 nan 0.000 0.511 178 I N 1.862 122.400 120.570 -0.053 0.000 2.692 178 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 178 I C 1.799 177.944 176.117 0.046 0.000 1.159 178 I CA 1.198 62.485 61.300 -0.023 0.000 1.423 178 I CB 0.874 38.848 38.000 -0.044 0.000 1.380 178 I HN 0.146 nan 8.210 nan 0.000 0.580 179 G N 4.217 113.092 108.800 0.124 0.000 3.042 179 G HA2 0.429 4.389 3.960 -0.000 0.000 0.212 179 G HA3 0.429 4.389 3.960 -0.000 0.000 0.212 179 G C 0.533 175.606 174.900 0.290 0.000 1.166 179 G CA 0.427 45.639 45.100 0.187 0.000 0.767 179 G HN 0.895 nan 8.290 nan 0.000 0.546 180 G N -0.531 108.405 108.800 0.228 0.000 2.523 180 G HA2 0.449 4.409 3.960 -0.000 0.000 0.291 180 G HA3 0.449 4.409 3.960 -0.000 0.000 0.291 180 G C -1.942 172.976 174.900 0.031 0.000 1.450 180 G CA -0.676 44.472 45.100 0.079 0.000 0.790 180 G HN -0.010 nan 8.290 nan 0.000 0.496 181 I N 0.658 121.167 120.570 -0.102 0.000 2.466 181 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 181 I C -0.223 175.783 176.117 -0.186 0.000 1.026 181 I CA -0.891 60.360 61.300 -0.080 0.000 1.078 181 I CB 1.801 39.758 38.000 -0.071 0.000 1.249 181 I HN 0.520 nan 8.210 nan 0.000 0.429 182 K N 7.067 127.413 120.400 -0.091 0.000 2.240 182 K HA 0.644 4.964 4.320 -0.000 0.000 0.271 182 K C -1.307 175.223 176.600 -0.117 0.000 1.018 182 K CA -0.500 55.690 56.287 -0.162 0.000 0.874 182 K CB 1.173 33.676 32.500 0.006 0.000 1.098 182 K HN 0.524 nan 8.250 nan 0.000 0.458 183 L N 4.395 125.518 121.223 -0.167 0.000 2.309 183 L HA 0.399 4.739 4.340 -0.000 0.000 0.282 183 L C 0.079 176.886 176.870 -0.105 0.000 1.036 183 L CA -1.099 53.664 54.840 -0.128 0.000 0.806 183 L CB 1.432 43.405 42.059 -0.144 0.000 1.220 183 L HN 0.436 nan 8.230 nan 0.000 0.429 184 K N 3.309 123.673 120.400 -0.059 0.000 2.276 184 K HA 0.467 4.786 4.320 -0.000 0.000 0.283 184 K C -0.230 176.354 176.600 -0.026 0.000 1.044 184 K CA -0.124 56.147 56.287 -0.027 0.000 0.944 184 K CB 1.765 34.291 32.500 0.044 0.000 1.012 184 K HN 0.495 nan 8.250 nan 0.000 0.472 185 V N -2.213 117.668 119.914 -0.055 0.000 3.084 185 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 185 V C 0.527 176.570 176.094 -0.085 0.000 1.311 185 V CA -0.284 62.018 62.300 0.002 0.000 1.062 185 V CB 1.361 33.241 31.823 0.095 0.000 1.113 185 V HN 0.822 nan 8.190 nan 0.000 0.468 186 G N 0.647 109.454 108.800 0.011 0.000 2.145 186 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.176 186 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.176 186 G C -0.145 174.798 174.900 0.071 0.000 1.013 186 G CA 0.226 45.251 45.100 -0.124 0.000 0.689 186 G HN 1.457 nan 8.290 nan 0.000 0.506 187 Q N -0.568 119.325 119.800 0.154 0.000 2.222 187 Q HA 0.710 5.050 4.340 -0.000 0.000 0.252 187 Q C -1.530 174.561 176.000 0.152 0.000 0.926 187 Q CA -1.593 54.285 55.803 0.124 0.000 0.899 187 Q CB 1.916 30.715 28.738 0.101 0.000 1.250 187 Q HN 0.021 nan 8.270 nan 0.000 0.441 188 P HA -0.233 nan 4.420 nan 0.000 0.219 188 P C -0.191 177.159 177.300 0.082 0.000 1.153 188 P CA 1.669 64.828 63.100 0.097 0.000 0.865 188 P CB 0.110 31.850 31.700 0.067 0.000 0.788 189 D N -1.076 119.369 120.400 0.075 0.000 2.468 189 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 189 D C 1.495 177.832 176.300 0.062 0.000 1.155 189 D CA -0.022 54.011 54.000 0.054 0.000 0.924 189 D CB 0.214 41.041 40.800 0.046 0.000 1.029 189 D HN -0.007 nan 8.370 nan 0.000 0.515 190 G N 2.777 111.603 108.800 0.043 0.000 2.450 190 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.220 190 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.220 190 G C 1.467 176.361 174.900 -0.010 0.000 1.130 190 G CA 0.875 45.989 45.100 0.022 0.000 0.760 190 G HN 0.564 nan 8.290 nan 0.000 0.557 191 A N 0.352 123.164 122.820 -0.015 0.000 2.024 191 A HA 0.055 4.375 4.320 -0.000 0.000 0.220 191 A C 2.312 179.904 177.584 0.015 0.000 1.164 191 A CA 1.172 53.201 52.037 -0.014 0.000 0.643 191 A CB -0.298 18.698 19.000 -0.008 0.000 0.806 191 A HN 0.335 nan 8.150 nan 0.000 0.451 192 L N 0.127 121.370 121.223 0.034 0.000 2.005 192 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 192 L C 1.901 178.809 176.870 0.064 0.000 1.072 192 L CA 2.257 57.127 54.840 0.049 0.000 0.744 192 L CB -1.392 40.702 42.059 0.057 0.000 0.895 192 L HN 0.399 nan 8.230 nan 0.000 0.433 193 D N -0.141 120.313 120.400 0.090 0.000 2.104 193 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 193 D C 2.264 178.637 176.300 0.121 0.000 0.994 193 D CA 1.368 55.450 54.000 0.135 0.000 0.830 193 D CB -0.075 40.871 40.800 0.243 0.000 0.959 193 D HN 0.375 nan 8.370 nan 0.000 0.452 194 I N 1.319 121.916 120.570 0.045 0.000 2.208 194 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 194 I C 2.576 178.749 176.117 0.093 0.000 1.097 194 I CA 1.093 62.395 61.300 0.002 0.000 1.363 194 I CB -0.318 37.638 38.000 -0.073 0.000 1.051 194 I HN -0.072 nan 8.210 nan 0.000 0.413 195 A N 1.107 123.972 122.820 0.074 0.000 1.855 195 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 195 A C 2.414 180.047 177.584 0.082 0.000 1.191 195 A CA 1.466 53.551 52.037 0.081 0.000 0.613 195 A CB -0.576 18.457 19.000 0.055 0.000 0.829 195 A HN 0.297 nan 8.150 nan 0.000 0.442 196 R N -0.641 119.897 120.500 0.065 0.000 2.083 196 R HA -0.109 4.230 4.340 -0.000 0.000 0.237 196 R C 2.009 178.338 176.300 0.047 0.000 1.137 196 R CA 1.595 57.723 56.100 0.048 0.000 0.951 196 R CB -0.675 29.649 30.300 0.039 0.000 0.851 196 R HN 0.383 nan 8.270 nan 0.000 0.434 197 V N 0.495 120.434 119.914 0.042 0.000 2.358 197 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 197 V C 2.122 178.291 176.094 0.125 0.000 1.047 197 V CA 2.173 64.468 62.300 -0.010 0.000 1.035 197 V CB -0.573 31.149 31.823 -0.167 0.000 0.658 197 V HN 0.421 nan 8.190 nan 0.000 0.452 198 T N 0.460 115.157 114.554 0.239 0.000 2.746 198 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 198 T C 2.072 176.890 174.700 0.197 0.000 1.039 198 T CA 1.614 63.928 62.100 0.356 0.000 1.142 198 T CB -0.399 68.645 68.868 0.294 0.000 0.866 198 T HN 0.574 nan 8.240 nan 0.000 0.444 199 A N 0.949 123.846 122.820 0.128 0.000 1.902 199 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 199 A C 2.584 180.225 177.584 0.096 0.000 1.181 199 A CA 1.363 53.452 52.037 0.086 0.000 0.623 199 A CB -0.966 18.062 19.000 0.046 0.000 0.818 199 A HN 0.359 nan 8.150 nan 0.000 0.443 200 V N 0.271 120.237 119.914 0.087 0.000 2.358 200 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 200 V C 2.676 178.842 176.094 0.120 0.000 1.047 200 V CA 2.302 64.658 62.300 0.093 0.000 1.035 200 V CB -0.858 30.988 31.823 0.038 0.000 0.658 200 V HN 0.670 nan 8.190 nan 0.000 0.452 201 R N 1.330 121.907 120.500 0.129 0.000 2.081 201 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 201 R C 2.213 178.578 176.300 0.109 0.000 1.131 201 R CA 2.042 58.220 56.100 0.131 0.000 0.960 201 R CB -0.698 29.737 30.300 0.224 0.000 0.856 201 R HN 0.500 nan 8.270 nan 0.000 0.436 202 K N -1.278 119.195 120.400 0.121 0.000 2.148 202 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 202 K C 1.907 178.577 176.600 0.117 0.000 1.050 202 K CA 1.634 57.980 56.287 0.098 0.000 0.942 202 K CB -0.262 32.294 32.500 0.093 0.000 0.724 202 K HN 0.342 nan 8.250 nan 0.000 0.446 203 H N 0.619 119.706 119.070 0.028 0.000 2.284 203 H HA 0.001 4.557 4.556 -0.000 0.000 0.304 203 H C 1.802 177.138 175.328 0.013 0.000 1.069 203 H CA 1.898 57.958 56.048 0.018 0.000 1.327 203 H CB -0.153 29.619 29.762 0.016 0.000 1.387 203 H HN 0.092 nan 8.280 nan 0.000 0.498 204 L N -0.758 120.451 121.223 -0.023 0.000 2.156 204 L HA 0.163 4.503 4.340 -0.000 0.000 0.208 204 L C 1.085 177.918 176.870 -0.061 0.000 1.095 204 L CA 0.432 55.217 54.840 -0.092 0.000 0.770 204 L CB -0.526 41.522 42.059 -0.018 0.000 0.914 204 L HN 0.609 nan 8.230 nan 0.000 0.439 205 G N -0.132 108.658 108.800 -0.016 0.000 2.619 205 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.686 205 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.686 205 G C -0.480 174.424 174.900 0.006 0.000 1.256 205 G CA -0.297 44.798 45.100 -0.009 0.000 0.826 205 G HN 0.057 nan 8.290 nan 0.000 0.619 206 D N 0.188 120.592 120.400 0.008 0.000 2.310 206 D HA 0.139 4.779 4.640 -0.000 0.000 0.212 206 D C 2.524 178.830 176.300 0.011 0.000 0.965 206 D CA 1.717 55.725 54.000 0.013 0.000 0.879 206 D CB -0.180 40.625 40.800 0.008 0.000 0.921 206 D HN 0.928 nan 8.370 nan 0.000 0.510 207 A N 0.118 122.942 122.820 0.006 0.000 2.167 207 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 207 A C 0.973 178.565 177.584 0.013 0.000 1.151 207 A CA 0.142 52.185 52.037 0.010 0.000 0.735 207 A CB 0.186 19.189 19.000 0.005 0.000 0.802 207 A HN 0.065 nan 8.150 nan 0.000 0.467 208 V N 2.035 121.951 119.914 0.003 0.000 2.385 208 V HA 0.227 4.347 4.120 -0.000 0.000 0.269 208 V C -2.386 173.697 176.094 -0.019 0.000 1.043 208 V CA -1.679 60.621 62.300 0.001 0.000 0.906 208 V CB 0.845 32.661 31.823 -0.011 0.000 0.995 208 V HN 0.197 nan 8.190 nan 0.000 0.467 209 P HA 0.192 nan 4.420 nan 0.000 0.265 209 P C -0.609 176.556 177.300 -0.225 0.000 1.193 209 P CA 0.114 63.155 63.100 -0.098 0.000 0.765 209 P CB 0.642 32.333 31.700 -0.015 0.000 0.823 213 D N 1.599 121.913 120.400 -0.144 0.000 2.542 213 D HA 0.794 5.434 4.640 -0.000 0.000 0.252 213 D C 0.490 176.653 176.300 -0.227 0.000 1.222 213 D CA 0.221 54.150 54.000 -0.119 0.000 0.895 213 D CB 2.097 42.876 40.800 -0.036 0.000 1.207 213 D HN 1.101 nan 8.370 nan 0.000 0.558 214 A N 3.689 126.278 122.820 -0.386 0.000 2.275 214 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 214 A C 0.860 178.175 177.584 -0.449 0.000 1.201 214 A CA -0.099 51.537 52.037 -0.669 0.000 0.843 214 A CB -0.281 17.829 19.000 -1.483 0.000 0.873 214 A HN 0.702 nan 8.150 nan 0.000 0.492 215 N N 0.452 118.994 118.700 -0.263 0.000 2.714 215 N HA -0.232 4.508 4.740 -0.000 0.000 0.252 215 N C -0.383 175.033 175.510 -0.157 0.000 1.014 215 N CA 1.304 54.254 53.050 -0.166 0.000 0.735 215 N CB -1.499 36.927 38.487 -0.101 0.000 0.924 215 N HN 0.786 nan 8.380 nan 0.000 0.540 216 Q N -2.647 117.055 119.800 -0.163 0.000 2.480 216 Q HA -0.288 4.052 4.340 -0.000 0.000 0.265 216 Q C 0.455 176.398 176.000 -0.095 0.000 1.072 216 Q CA 0.965 56.714 55.803 -0.090 0.000 1.018 216 Q CB -0.764 27.951 28.738 -0.038 0.000 1.433 216 Q HN 0.477 nan 8.270 nan 0.000 0.513 217 Q N -1.083 118.588 119.800 -0.215 0.000 2.424 217 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 217 Q C 0.184 176.214 176.000 0.049 0.000 0.933 217 Q CA 0.809 56.530 55.803 -0.136 0.000 0.929 217 Q CB 0.361 28.974 28.738 -0.208 0.000 1.037 217 Q HN 0.353 nan 8.270 nan 0.000 0.511 218 W N 2.436 123.746 121.300 0.016 0.000 2.512 218 W HA 0.247 4.907 4.660 -0.000 0.000 0.335 218 W C 0.173 176.687 176.519 -0.007 0.000 1.088 218 W CA -1.816 55.534 57.345 0.008 0.000 1.236 218 W CB 0.418 29.887 29.460 0.015 0.000 1.307 218 W HN -0.005 nan 8.180 nan 0.000 0.567 219 D N -0.126 120.406 120.400 0.219 0.000 2.432 219 D HA 0.283 4.923 4.640 -0.000 0.000 0.258 219 D C 1.176 177.526 176.300 0.084 0.000 1.146 219 D CA -0.532 53.531 54.000 0.104 0.000 1.015 219 D CB 1.043 41.880 40.800 0.062 0.000 1.107 219 D HN 0.218 nan 8.370 nan 0.000 0.529 220 R N -0.105 120.419 120.500 0.039 0.000 2.096 220 R HA -0.108 4.232 4.340 -0.000 0.000 0.240 220 R C -0.725 175.587 176.300 0.020 0.000 1.139 220 R CA 1.791 57.908 56.100 0.029 0.000 0.952 220 R CB -1.457 28.850 30.300 0.011 0.000 0.854 220 R HN 0.470 nan 8.270 nan 0.000 0.436 221 P HA -0.094 nan 4.420 nan 0.000 0.215 221 P C 1.110 178.370 177.300 -0.067 0.000 1.157 221 P CA 1.497 64.586 63.100 -0.018 0.000 0.868 221 P CB -0.021 31.670 31.700 -0.016 0.000 0.788 222 T N -0.567 113.935 114.554 -0.088 0.000 2.777 222 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 222 T C 1.912 176.353 174.700 -0.431 0.000 1.040 222 T CA 1.596 63.556 62.100 -0.232 0.000 1.141 222 T CB -1.016 67.744 68.868 -0.180 0.000 0.868 222 T HN 0.030 nan 8.240 nan 0.000 0.444 223 A N 1.287 123.973 122.820 -0.224 0.000 1.908 223 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 223 A C 2.285 179.751 177.584 -0.196 0.000 1.181 223 A CA 2.055 53.983 52.037 -0.180 0.000 0.627 223 A CB -0.814 18.309 19.000 0.204 0.000 0.818 223 A HN 0.433 nan 8.150 nan 0.000 0.445 224 Q N -0.002 119.766 119.800 -0.054 0.000 2.061 224 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 224 Q C 1.207 177.190 176.000 -0.028 0.000 0.984 224 Q CA 1.106 56.955 55.803 0.078 0.000 0.846 224 Q CB -0.129 28.669 28.738 0.100 0.000 0.902 224 Q HN 0.538 nan 8.270 nan 0.000 0.421 228 R N 2.315 122.492 120.500 -0.537 0.000 2.083 228 R HA 0.047 4.387 4.340 -0.000 0.000 0.237 228 R C 1.600 177.868 176.300 -0.053 0.000 1.137 228 R CA 2.158 58.211 56.100 -0.078 0.000 0.951 228 R CB -0.739 29.618 30.300 0.095 0.000 0.851 228 R HN 0.658 nan 8.270 nan 0.000 0.434 229 I N -0.368 120.106 120.570 -0.160 0.000 2.226 229 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 229 I C 1.461 177.592 176.117 0.023 0.000 1.100 229 I CA 1.065 62.279 61.300 -0.144 0.000 1.374 229 I CB -0.246 37.548 38.000 -0.343 0.000 1.057 229 I HN 0.089 nan 8.210 nan 0.000 0.413 230 F N 0.988 120.979 119.950 0.067 0.000 2.502 230 F HA -0.071 4.455 4.527 -0.000 0.000 0.298 230 F C 2.390 178.340 175.800 0.250 0.000 1.111 230 F CA 0.537 58.651 58.000 0.190 0.000 1.445 230 F CB -0.597 38.376 39.000 -0.046 0.000 1.081 230 F HN 0.041 nan 8.300 nan 0.000 0.558 231 E N 0.482 120.849 120.200 0.278 0.000 2.086 231 E HA -0.227 4.123 4.350 -0.000 0.000 0.200 231 E C -0.251 176.467 176.600 0.196 0.000 1.012 231 E CA 1.770 58.299 56.400 0.215 0.000 0.812 231 E CB -1.814 28.002 29.700 0.193 0.000 0.743 231 E HN 0.303 nan 8.360 nan 0.000 0.453 232 P HA -0.101 nan 4.420 nan 0.000 0.222 232 P C 1.059 178.345 177.300 -0.023 0.000 1.147 232 P CA 0.837 63.943 63.100 0.010 0.000 0.790 232 P CB -0.209 31.428 31.700 -0.104 0.000 0.780 233 F N -0.658 119.344 119.950 0.088 0.000 2.365 233 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 233 F C 0.900 176.714 175.800 0.024 0.000 1.090 233 F CA 0.745 58.788 58.000 0.070 0.000 1.408 233 F CB -0.822 38.251 39.000 0.123 0.000 1.060 233 F HN -0.086 nan 8.300 nan 0.000 0.534 234 N N 1.161 119.974 118.700 0.189 0.000 2.738 234 N HA -0.200 4.539 4.740 -0.000 0.000 0.249 234 N C -0.472 175.071 175.510 0.055 0.000 1.047 234 N CA 0.404 53.517 53.050 0.105 0.000 0.707 234 N CB -1.636 36.893 38.487 0.069 0.000 0.937 234 N HN 0.246 nan 8.380 nan 0.000 0.545 235 L N -0.448 120.793 121.223 0.029 0.000 2.473 235 L HA 0.089 4.429 4.340 -0.000 0.000 0.268 235 L C 2.205 178.979 176.870 -0.160 0.000 1.215 235 L CA -0.519 54.245 54.840 -0.128 0.000 0.823 235 L CB 0.451 42.371 42.059 -0.231 0.000 1.099 235 L HN -0.126 nan 8.230 nan 0.000 0.483 236 V N 0.394 120.086 119.914 -0.369 0.000 2.343 236 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 236 V C 0.046 176.012 176.094 -0.214 0.000 1.051 236 V CA 1.576 63.626 62.300 -0.417 0.000 1.036 236 V CB -0.624 30.589 31.823 -1.017 0.000 0.654 236 V HN 0.934 nan 8.190 nan 0.000 0.451 237 W N -2.890 118.208 121.300 -0.338 0.000 2.982 237 W HA 0.651 5.311 4.660 -0.000 0.000 0.344 237 W C -1.836 174.529 176.519 -0.257 0.000 1.215 237 W CA -1.868 55.327 57.345 -0.251 0.000 1.182 237 W CB 0.310 29.546 29.460 -0.374 0.000 1.437 237 W HN -0.248 nan 8.180 nan 0.000 0.570 238 I N 2.445 123.166 120.570 0.252 0.000 2.382 238 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 238 I C -0.188 176.001 176.117 0.119 0.000 1.007 238 I CA -0.784 60.594 61.300 0.130 0.000 1.142 238 I CB 1.571 39.645 38.000 0.123 0.000 1.289 238 I HN 0.552 nan 8.210 nan 0.000 0.453 239 E N 6.928 127.179 120.200 0.085 0.000 2.227 239 E HA 0.141 4.491 4.350 -0.000 0.000 0.282 239 E C -0.334 176.190 176.600 -0.127 0.000 1.015 239 E CA -0.321 56.020 56.400 -0.099 0.000 0.823 239 E CB 0.746 30.408 29.700 -0.063 0.000 1.081 239 E HN 0.421 nan 8.360 nan 0.000 0.396 240 E N 2.954 123.063 120.200 -0.151 0.000 2.199 240 E HA -0.177 4.173 4.350 -0.000 0.000 0.208 240 E C -1.883 174.702 176.600 -0.025 0.000 1.310 240 E CA 0.465 56.813 56.400 -0.087 0.000 0.709 240 E CB -0.698 28.914 29.700 -0.147 0.000 1.127 240 E HN 0.593 nan 8.360 nan 0.000 0.354 241 P HA -0.087 nan 4.420 nan 0.000 0.221 241 P C 0.923 178.330 177.300 0.178 0.000 1.150 241 P CA 1.094 64.288 63.100 0.157 0.000 0.800 241 P CB 0.422 32.382 31.700 0.433 0.000 0.787 242 L N -1.350 119.973 121.223 0.166 0.000 2.211 242 L HA 0.433 4.773 4.340 -0.000 0.000 0.259 242 L C 0.247 177.138 176.870 0.033 0.000 1.031 242 L CA -1.328 53.505 54.840 -0.010 0.000 0.877 242 L CB 0.485 42.344 42.059 -0.332 0.000 1.457 242 L HN -0.292 nan 8.230 nan 0.000 0.466 243 D N 0.093 120.488 120.400 -0.009 0.000 2.488 243 D HA 0.104 4.744 4.640 -0.000 0.000 0.238 243 D C 0.930 177.279 176.300 0.082 0.000 1.138 243 D CA 0.639 54.660 54.000 0.034 0.000 0.873 243 D CB 1.493 42.309 40.800 0.026 0.000 1.183 243 D HN 0.598 nan 8.370 nan 0.000 0.458 244 A N 3.510 126.355 122.820 0.041 0.000 2.084 244 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 244 A C 1.342 178.737 177.584 -0.314 0.000 1.161 244 A CA 1.308 53.274 52.037 -0.118 0.000 0.653 244 A CB -0.690 18.148 19.000 -0.270 0.000 0.802 244 A HN 0.776 nan 8.150 nan 0.000 0.457 245 Y N -1.201 119.033 120.300 -0.111 0.000 2.457 245 Y HA 0.152 4.702 4.550 -0.000 0.000 0.263 245 Y C 0.606 176.201 175.900 -0.508 0.000 1.164 245 Y CA -0.264 57.626 58.100 -0.350 0.000 1.274 245 Y CB 0.371 38.678 38.460 -0.254 0.000 1.097 245 Y HN 0.222 nan 8.280 nan 0.000 0.523 246 D N 0.036 120.335 120.400 -0.167 0.000 2.619 246 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 246 D C 0.815 177.044 176.300 -0.119 0.000 1.133 246 D CA 0.298 54.188 54.000 -0.185 0.000 1.017 246 D CB -0.323 40.368 40.800 -0.183 0.000 1.077 246 D HN 0.466 nan 8.370 nan 0.000 0.503 247 H N 0.761 119.743 119.070 -0.146 0.000 2.353 247 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 247 H C 1.471 176.677 175.328 -0.204 0.000 1.090 247 H CA 0.958 56.858 56.048 -0.248 0.000 1.327 247 H CB 0.595 29.947 29.762 -0.683 0.000 1.383 247 H HN 0.418 nan 8.280 nan 0.000 0.508 248 E N 0.309 120.454 120.200 -0.092 0.000 2.110 248 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 248 E C 2.602 179.227 176.600 0.041 0.000 0.988 248 E CA 0.670 57.103 56.400 0.057 0.000 0.804 248 E CB -0.148 29.593 29.700 0.069 0.000 0.745 248 E HN 0.549 nan 8.360 nan 0.000 0.458 249 G N 1.217 109.998 108.800 -0.032 0.000 2.421 249 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 249 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 249 G C 1.335 176.212 174.900 -0.039 0.000 1.171 249 G CA 0.816 45.874 45.100 -0.070 0.000 0.775 249 G HN 0.259 nan 8.290 nan 0.000 0.543 250 H N 0.813 119.918 119.070 0.058 0.000 2.353 250 H HA 0.028 4.584 4.556 -0.000 0.000 0.300 250 H C 2.963 178.339 175.328 0.080 0.000 1.090 250 H CA 1.225 57.315 56.048 0.070 0.000 1.327 250 H CB -0.520 29.268 29.762 0.043 0.000 1.383 250 H HN 0.379 nan 8.280 nan 0.000 0.508 251 A N 1.201 124.139 122.820 0.196 0.000 1.902 251 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 251 A C 2.713 180.366 177.584 0.116 0.000 1.181 251 A CA 1.815 53.941 52.037 0.148 0.000 0.623 251 A CB -0.809 18.289 19.000 0.164 0.000 0.818 251 A HN 0.437 nan 8.150 nan 0.000 0.443 252 A N -0.379 122.502 122.820 0.102 0.000 1.933 252 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 252 A C 2.177 179.815 177.584 0.090 0.000 1.175 252 A CA 1.481 53.561 52.037 0.071 0.000 0.628 252 A CB -0.558 18.474 19.000 0.055 0.000 0.814 252 A HN 0.475 nan 8.150 nan 0.000 0.444 253 L N -0.854 120.469 121.223 0.168 0.000 2.027 253 L HA -0.172 4.168 4.340 -0.000 0.000 0.206 253 L C 3.104 180.151 176.870 0.295 0.000 1.074 253 L CA 1.084 56.108 54.840 0.307 0.000 0.745 253 L CB -0.534 41.729 42.059 0.341 0.000 0.898 253 L HN 0.421 nan 8.230 nan 0.000 0.433 254 A N -0.209 122.736 122.820 0.210 0.000 1.933 254 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 254 A C 2.195 179.839 177.584 0.101 0.000 1.175 254 A CA 1.630 53.765 52.037 0.164 0.000 0.628 254 A CB -0.620 18.451 19.000 0.118 0.000 0.814 254 A HN 0.333 nan 8.150 nan 0.000 0.444 255 L N -0.747 120.512 121.223 0.059 0.000 2.093 255 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 255 L C 2.411 179.248 176.870 -0.055 0.000 1.085 255 L CA 2.572 57.416 54.840 0.007 0.000 0.755 255 L CB -0.559 41.500 42.059 -0.000 0.000 0.904 255 L HN 0.479 nan 8.230 nan 0.000 0.435 256 Q N -0.777 118.940 119.800 -0.138 0.000 2.096 256 Q HA 0.006 4.346 4.340 -0.000 0.000 0.197 256 Q C -0.041 175.665 176.000 -0.490 0.000 0.964 256 Q CA 1.197 56.759 55.803 -0.403 0.000 0.838 256 Q CB -0.066 28.252 28.738 -0.700 0.000 0.906 256 Q HN 0.374 nan 8.270 nan 0.000 0.444 257 F N 0.416 120.403 119.950 0.060 0.000 2.432 257 F HA 0.265 4.792 4.527 -0.000 0.000 0.329 257 F C 1.031 176.876 175.800 0.074 0.000 1.076 257 F CA -0.939 57.104 58.000 0.071 0.000 1.018 257 F CB 1.068 40.123 39.000 0.093 0.000 1.201 257 F HN -0.083 nan 8.300 nan 0.000 0.489 258 D N -0.068 120.503 120.400 0.285 0.000 2.149 258 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 258 D C 0.554 176.970 176.300 0.194 0.000 0.972 258 D CA 1.140 55.252 54.000 0.186 0.000 0.835 258 D CB -0.340 40.551 40.800 0.152 0.000 0.966 258 D HN 0.395 nan 8.370 nan 0.000 0.476 259 T N 3.287 117.976 114.554 0.225 0.000 2.867 259 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 259 T C -2.344 172.483 174.700 0.212 0.000 0.989 259 T CA -0.990 61.224 62.100 0.190 0.000 1.159 259 T CB 1.148 70.106 68.868 0.149 0.000 0.928 259 T HN -0.071 nan 8.240 nan 0.000 0.538 260 P HA 0.161 nan 4.420 nan 0.000 0.268 260 P C -0.492 176.963 177.300 0.259 0.000 1.205 260 P CA -0.340 62.926 63.100 0.277 0.000 0.771 260 P CB 0.394 32.382 31.700 0.479 0.000 0.858 261 I N 1.987 122.669 120.570 0.187 0.000 2.377 261 I HA 0.528 4.698 4.170 -0.000 0.000 0.293 261 I C 0.323 176.437 176.117 -0.006 0.000 0.987 261 I CA -1.009 60.358 61.300 0.111 0.000 1.185 261 I CB 0.880 38.955 38.000 0.125 0.000 1.341 261 I HN 0.304 nan 8.210 nan 0.000 0.455 262 A N 4.487 127.203 122.820 -0.174 0.000 2.343 262 A HA 0.836 5.156 4.320 -0.000 0.000 0.316 262 A C -0.203 177.133 177.584 -0.413 0.000 1.104 262 A CA -0.452 51.339 52.037 -0.409 0.000 0.768 262 A CB 1.775 20.153 19.000 -1.036 0.000 1.213 262 A HN 0.736 nan 8.150 nan 0.000 0.456 263 T N -0.140 114.177 114.554 -0.396 0.000 2.718 263 T HA 0.608 4.958 4.350 -0.000 0.000 0.306 263 T C 0.491 175.000 174.700 -0.319 0.000 1.485 263 T CA 0.717 62.570 62.100 -0.412 0.000 0.997 263 T CB 0.941 69.428 68.868 -0.635 0.000 1.504 263 T HN 2.414 nan 8.240 nan 0.000 0.497 264 G N 1.189 109.805 108.800 -0.307 0.000 2.336 264 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.194 264 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.194 264 G C 0.181 174.987 174.900 -0.157 0.000 0.999 264 G CA 0.591 45.544 45.100 -0.246 0.000 0.669 264 G HN 1.112 nan 8.290 nan 0.000 0.482 268 T N -3.095 111.493 114.554 0.058 0.000 3.200 268 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 268 T C -0.019 174.762 174.700 0.134 0.000 1.009 268 T CA 0.196 62.356 62.100 0.100 0.000 0.907 268 T CB 0.092 69.002 68.868 0.070 0.000 1.120 268 T HN 0.691 nan 8.240 nan 0.000 0.534 269 S N -0.792 115.002 115.700 0.158 0.000 2.567 269 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 269 S C 1.052 175.755 174.600 0.173 0.000 1.152 269 S CA -0.397 57.898 58.200 0.157 0.000 0.835 269 S CB 0.998 64.273 63.200 0.124 0.000 1.115 269 S HN 0.298 nan 8.310 nan 0.000 0.459 270 A N 1.308 124.185 122.820 0.095 0.000 1.972 270 A HA 0.300 4.620 4.320 -0.000 0.000 0.219 270 A C 2.281 179.903 177.584 0.063 0.000 1.169 270 A CA 1.996 54.060 52.037 0.046 0.000 0.635 270 A CB -1.523 17.451 19.000 -0.045 0.000 0.810 270 A HN 1.649 nan 8.150 nan 0.000 0.446 271 A N -0.020 122.835 122.820 0.058 0.000 1.902 271 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 271 A C 1.925 179.543 177.584 0.057 0.000 1.181 271 A CA 1.619 53.688 52.037 0.052 0.000 0.623 271 A CB -0.508 18.525 19.000 0.055 0.000 0.818 271 A HN 0.641 nan 8.150 nan 0.000 0.443 272 E N -1.074 119.161 120.200 0.058 0.000 2.072 272 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 272 E C 1.935 178.469 176.600 -0.110 0.000 0.985 272 E CA 1.096 57.508 56.400 0.019 0.000 0.801 272 E CB -0.333 29.366 29.700 -0.001 0.000 0.750 272 E HN 0.705 nan 8.360 nan 0.000 0.452 273 H N -0.217 118.810 119.070 -0.070 0.000 2.389 273 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 273 H C 2.284 177.536 175.328 -0.127 0.000 1.081 273 H CA 1.377 57.346 56.048 -0.132 0.000 1.345 273 H CB -0.205 29.471 29.762 -0.143 0.000 1.393 273 H HN 0.254 nan 8.280 nan 0.000 0.520 274 G N 0.473 109.292 108.800 0.032 0.000 2.422 274 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 274 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 274 G C 1.513 176.401 174.900 -0.019 0.000 1.146 274 G CA 1.058 46.160 45.100 0.003 0.000 0.769 274 G HN 0.360 nan 8.290 nan 0.000 0.547 275 D N -0.072 120.316 120.400 -0.021 0.000 2.117 275 D HA -0.064 4.575 4.640 -0.000 0.000 0.198 275 D C 2.394 178.622 176.300 -0.120 0.000 0.982 275 D CA 0.566 54.578 54.000 0.019 0.000 0.828 275 D CB -0.231 40.645 40.800 0.126 0.000 0.967 275 D HN 0.248 nan 8.370 nan 0.000 0.464 276 L N 0.016 120.960 121.223 -0.465 0.000 2.046 276 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 276 L C 2.221 178.972 176.870 -0.199 0.000 1.077 276 L CA 1.140 55.606 54.840 -0.624 0.000 0.747 276 L CB -0.190 41.531 42.059 -0.563 0.000 0.896 276 L HN 0.136 nan 8.230 nan 0.000 0.432 277 I N -0.506 119.995 120.570 -0.115 0.000 2.315 277 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 277 I C 2.724 178.826 176.117 -0.025 0.000 1.117 277 I CA 1.099 62.367 61.300 -0.052 0.000 1.404 277 I CB -0.358 37.622 38.000 -0.033 0.000 1.071 277 I HN 0.296 nan 8.210 nan 0.000 0.419 278 R N 0.272 120.758 120.500 -0.023 0.000 2.120 278 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 278 R C 2.150 178.399 176.300 -0.086 0.000 1.123 278 R CA 1.424 57.493 56.100 -0.052 0.000 0.975 278 R CB -0.205 30.053 30.300 -0.070 0.000 0.866 278 R HN 0.463 nan 8.270 nan 0.000 0.446 279 H N 0.073 119.114 119.070 -0.048 0.000 2.551 279 H HA 0.124 4.679 4.556 -0.000 0.000 0.266 279 H C 0.147 175.469 175.328 -0.010 0.000 0.977 279 H CA 0.537 56.578 56.048 -0.011 0.000 1.163 279 H CB 0.280 30.052 29.762 0.016 0.000 1.381 279 H HN 0.161 nan 8.280 nan 0.000 0.581 280 R N -0.287 120.252 120.500 0.065 0.000 3.336 280 R HA -0.167 4.173 4.340 -0.000 0.000 0.260 280 R C 0.768 177.100 176.300 0.053 0.000 1.032 280 R CA 0.350 56.469 56.100 0.030 0.000 0.693 280 R CB -1.687 28.626 30.300 0.021 0.000 1.134 280 R HN 0.333 nan 8.270 nan 0.000 0.433 281 A N -0.233 122.615 122.820 0.046 0.000 2.251 281 A HA 0.515 4.835 4.320 -0.000 0.000 0.209 281 A C 0.728 178.306 177.584 -0.010 0.000 1.187 281 A CA 0.967 53.040 52.037 0.059 0.000 0.823 281 A CB 0.480 19.510 19.000 0.050 0.000 0.846 281 A HN 0.538 nan 8.150 nan 0.000 0.486 282 A N -0.811 121.981 122.820 -0.047 0.000 2.517 282 A HA 0.540 4.859 4.320 -0.000 0.000 0.297 282 A C -0.233 177.309 177.584 -0.070 0.000 1.050 282 A CA -0.384 51.604 52.037 -0.082 0.000 0.694 282 A CB 0.787 19.696 19.000 -0.151 0.000 1.277 282 A HN 0.062 nan 8.150 nan 0.000 0.400 283 D N 0.210 120.577 120.400 -0.054 0.000 2.183 283 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 283 D C -0.591 175.554 176.300 -0.259 0.000 0.962 283 D CA 1.874 55.804 54.000 -0.117 0.000 0.849 283 D CB 0.213 40.986 40.800 -0.046 0.000 0.978 283 D HN 0.582 nan 8.370 nan 0.000 0.488 284 Y N 0.679 120.893 120.300 -0.145 0.000 2.328 284 Y HA 0.289 4.839 4.550 -0.000 0.000 0.333 284 Y C 0.173 175.895 175.900 -0.298 0.000 0.958 284 Y CA -0.861 57.102 58.100 -0.229 0.000 1.167 284 Y CB 1.406 39.623 38.460 -0.406 0.000 1.151 284 Y HN -0.182 nan 8.280 nan 0.000 0.470 288 D N 0.761 121.314 120.400 0.255 0.000 2.461 288 D HA 0.482 5.122 4.640 -0.000 0.000 0.240 288 D C 1.085 177.679 176.300 0.491 0.000 1.094 288 D CA -0.020 54.227 54.000 0.411 0.000 0.868 288 D CB 2.018 43.063 40.800 0.407 0.000 1.062 288 D HN 0.463 nan 8.370 nan 0.000 0.530 289 A N 5.693 128.910 122.820 0.662 0.000 1.869 289 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 289 A C -0.649 177.058 177.584 0.205 0.000 1.203 289 A CA 1.508 53.765 52.037 0.367 0.000 0.638 289 A CB -1.412 17.547 19.000 -0.068 0.000 0.831 289 A HN 0.501 nan 8.150 nan 0.000 0.450 290 P HA -0.168 nan 4.420 nan 0.000 0.215 290 P C 1.739 179.117 177.300 0.130 0.000 1.153 290 P CA 1.662 64.843 63.100 0.135 0.000 0.853 290 P CB -0.120 31.771 31.700 0.317 0.000 0.788 291 R N 0.232 120.839 120.500 0.178 0.000 2.148 291 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 291 R C 1.608 177.975 176.300 0.112 0.000 1.103 291 R CA 1.324 57.465 56.100 0.067 0.000 0.983 291 R CB -0.414 29.944 30.300 0.097 0.000 0.874 291 R HN 0.155 nan 8.270 nan 0.000 0.451 292 V N -3.724 116.299 119.914 0.182 0.000 3.649 292 V HA 0.428 4.548 4.120 -0.000 0.000 0.275 292 V C 0.822 177.059 176.094 0.237 0.000 1.281 292 V CA 0.681 63.096 62.300 0.193 0.000 1.143 292 V CB 0.555 32.488 31.823 0.183 0.000 0.892 292 V HN 0.383 nan 8.190 nan 0.000 0.441 293 G N -1.752 107.199 108.800 0.251 0.000 2.164 293 G HA2 0.384 4.344 3.960 -0.000 0.000 0.154 293 G HA3 0.384 4.344 3.960 -0.000 0.000 0.154 293 G C 0.875 176.043 174.900 0.447 0.000 1.014 293 G CA -0.034 45.307 45.100 0.401 0.000 0.683 293 G HN 2.183 nan 8.290 nan 0.000 0.500 294 G N -1.021 107.933 108.800 0.256 0.000 2.483 294 G HA2 0.075 4.035 3.960 -0.000 0.000 0.521 294 G HA3 0.075 4.035 3.960 -0.000 0.000 0.521 294 G C 0.785 175.756 174.900 0.119 0.000 1.278 294 G CA -0.081 45.132 45.100 0.187 0.000 0.965 294 G HN 0.876 nan 8.290 nan 0.000 0.504 295 I N 0.573 121.156 120.570 0.021 0.000 2.315 295 I HA -0.118 4.052 4.170 -0.000 0.000 0.248 295 I C 3.042 179.114 176.117 -0.076 0.000 1.117 295 I CA 2.066 63.257 61.300 -0.183 0.000 1.404 295 I CB -0.548 37.068 38.000 -0.639 0.000 1.071 295 I HN 0.660 nan 8.210 nan 0.000 0.419 296 T N 1.842 116.462 114.554 0.110 0.000 2.652 296 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 296 T C -0.416 174.204 174.700 -0.133 0.000 1.039 296 T CA 1.784 63.928 62.100 0.073 0.000 1.153 296 T CB -1.251 67.629 68.868 0.020 0.000 0.863 296 T HN 0.307 nan 8.240 nan 0.000 0.428 297 P HA -0.010 nan 4.420 nan 0.000 0.222 297 P C 1.411 178.660 177.300 -0.085 0.000 1.153 297 P CA 0.823 63.786 63.100 -0.229 0.000 0.798 297 P CB -0.223 31.350 31.700 -0.213 0.000 0.796 298 F N 1.134 121.002 119.950 -0.136 0.000 2.134 298 F HA -0.147 4.379 4.527 -0.000 0.000 0.299 298 F C 2.199 177.916 175.800 -0.139 0.000 1.097 298 F CA 1.328 59.247 58.000 -0.135 0.000 1.264 298 F CB -0.686 38.255 39.000 -0.098 0.000 1.001 298 F HN -0.300 nan 8.300 nan 0.000 0.479 299 L N 0.040 121.330 121.223 0.112 0.000 2.093 299 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 299 L C 2.338 179.180 176.870 -0.046 0.000 1.085 299 L CA 1.393 56.261 54.840 0.046 0.000 0.755 299 L CB -0.662 41.402 42.059 0.008 0.000 0.904 299 L HN 0.088 nan 8.230 nan 0.000 0.435 300 K N 0.271 120.620 120.400 -0.086 0.000 2.097 300 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 300 K C 2.057 178.577 176.600 -0.133 0.000 1.050 300 K CA 1.206 57.434 56.287 -0.099 0.000 0.938 300 K CB -0.128 32.301 32.500 -0.119 0.000 0.718 300 K HN 0.242 nan 8.250 nan 0.000 0.442 301 I N 1.030 121.464 120.570 -0.226 0.000 2.202 301 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 301 I C 2.501 178.440 176.117 -0.297 0.000 1.091 301 I CA 1.049 62.162 61.300 -0.312 0.000 1.368 301 I CB -0.364 37.296 38.000 -0.567 0.000 1.058 301 I HN 0.130 nan 8.210 nan 0.000 0.410 302 A N -0.254 122.365 122.820 -0.335 0.000 1.972 302 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 302 A C 2.482 180.102 177.584 0.060 0.000 1.169 302 A CA 2.155 54.110 52.037 -0.137 0.000 0.635 302 A CB -0.735 18.253 19.000 -0.020 0.000 0.810 302 A HN 0.412 nan 8.150 nan 0.000 0.446 303 S N -0.520 115.181 115.700 0.001 0.000 2.368 303 S HA -0.077 4.392 4.470 -0.000 0.000 0.224 303 S C 1.929 176.544 174.600 0.025 0.000 1.029 303 S CA 1.358 59.568 58.200 0.016 0.000 0.988 303 S CB -0.448 62.744 63.200 -0.013 0.000 0.838 303 S HN 0.506 nan 8.310 nan 0.000 0.462 304 L N 0.916 122.134 121.223 -0.008 0.000 2.056 304 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 304 L C 2.973 179.870 176.870 0.046 0.000 1.078 304 L CA 1.185 56.034 54.840 0.016 0.000 0.749 304 L CB -0.681 41.364 42.059 -0.022 0.000 0.901 304 L HN 0.427 nan 8.230 nan 0.000 0.433 305 A N -0.662 122.171 122.820 0.021 0.000 1.930 305 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 305 A C 2.297 179.958 177.584 0.128 0.000 1.175 305 A CA 1.387 53.451 52.037 0.045 0.000 0.627 305 A CB -0.381 18.610 19.000 -0.015 0.000 0.815 305 A HN 0.333 nan 8.150 nan 0.000 0.443 306 E N -0.173 120.124 120.200 0.161 0.000 2.051 306 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 306 E C 1.830 178.440 176.600 0.017 0.000 0.991 306 E CA 1.801 58.216 56.400 0.024 0.000 0.799 306 E CB -0.456 29.191 29.700 -0.089 0.000 0.748 306 E HN 0.777 nan 8.360 nan 0.000 0.449 307 H N -0.100 118.949 119.070 -0.037 0.000 2.421 307 H HA 0.038 4.594 4.556 -0.000 0.000 0.298 307 H C 1.508 176.817 175.328 -0.033 0.000 1.087 307 H CA 1.882 57.907 56.048 -0.038 0.000 1.330 307 H CB -0.114 29.631 29.762 -0.030 0.000 1.388 307 H HN 0.174 nan 8.280 nan 0.000 0.526 308 A N -0.629 122.171 122.820 -0.034 0.000 2.235 308 A HA 0.265 4.585 4.320 -0.000 0.000 0.208 308 A C 1.922 179.452 177.584 -0.091 0.000 1.172 308 A CA 0.829 52.814 52.037 -0.086 0.000 0.786 308 A CB -0.852 18.132 19.000 -0.026 0.000 0.804 308 A HN 0.740 nan 8.150 nan 0.000 0.479 309 G N -1.079 107.674 108.800 -0.079 0.000 2.160 309 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 309 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 309 G C 0.161 175.034 174.900 -0.044 0.000 1.008 309 G CA 0.537 45.593 45.100 -0.072 0.000 0.724 309 G HN 0.454 nan 8.290 nan 0.000 0.514 313 A N 4.599 127.409 122.820 -0.016 0.000 3.300 313 A HA 0.764 5.084 4.320 -0.000 0.000 0.300 313 A C -2.730 174.839 177.584 -0.026 0.000 1.099 313 A CA -1.089 50.980 52.037 0.054 0.000 0.846 313 A CB -0.024 18.864 19.000 -0.187 0.000 1.255 313 A HN 0.417 nan 8.150 nan 0.000 0.519 314 P HA -0.009 nan 4.420 nan 0.000 0.265 314 P C -0.328 176.872 177.300 -0.166 0.000 1.187 314 P CA 0.612 63.586 63.100 -0.211 0.000 0.766 314 P CB 0.228 31.690 31.700 -0.397 0.000 0.820 315 H N 4.116 123.036 119.070 -0.250 0.000 2.457 315 H HA 0.372 4.928 4.556 -0.000 0.000 0.335 315 H C 0.173 175.573 175.328 0.119 0.000 1.115 315 H CA -0.429 55.584 56.048 -0.059 0.000 1.219 315 H CB 0.407 30.152 29.762 -0.028 0.000 1.471 315 H HN 0.355 nan 8.280 nan 0.000 0.491 316 F N 1.792 121.246 119.950 -0.826 0.000 2.183 316 F HA -0.216 4.311 4.527 -0.000 0.000 0.318 316 F C 0.307 175.987 175.800 -0.201 0.000 0.255 316 F CA 1.445 58.987 58.000 -0.763 0.000 0.912 316 F CB -1.183 37.447 39.000 -0.617 0.000 4.135 316 F HN 1.066 nan 8.300 nan 0.000 0.137 320 L N 0.270 121.426 121.223 -0.113 0.000 2.362 320 L HA 0.271 4.611 4.340 -0.000 0.000 0.204 320 L C 1.607 178.344 176.870 -0.223 0.000 1.060 320 L CA 1.640 56.363 54.840 -0.194 0.000 0.827 320 L CB -0.160 41.635 42.059 -0.440 0.000 1.027 320 L HN 0.148 nan 8.230 nan 0.000 0.474 321 H N -0.763 118.218 119.070 -0.149 0.000 2.491 321 H HA -0.042 4.514 4.556 -0.000 0.000 0.290 321 H C 2.398 177.656 175.328 -0.118 0.000 1.050 321 H CA 1.523 57.463 56.048 -0.180 0.000 1.309 321 H CB -0.371 29.311 29.762 -0.134 0.000 1.392 321 H HN 0.304 nan 8.280 nan 0.000 0.554 322 V N 1.241 121.140 119.914 -0.025 0.000 2.407 322 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 322 V C 2.253 178.263 176.094 -0.140 0.000 1.055 322 V CA 1.767 64.007 62.300 -0.100 0.000 1.049 322 V CB -0.326 31.380 31.823 -0.195 0.000 0.662 322 V HN 0.474 nan 8.190 nan 0.000 0.455 323 H N -0.379 118.659 119.070 -0.053 0.000 2.363 323 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 323 H C 2.290 177.584 175.328 -0.056 0.000 1.074 323 H CA 2.017 58.030 56.048 -0.058 0.000 1.354 323 H CB -0.089 29.616 29.762 -0.095 0.000 1.397 323 H HN 0.398 nan 8.280 nan 0.000 0.516 324 L N 0.203 121.433 121.223 0.012 0.000 2.056 324 L HA -0.093 4.246 4.340 -0.000 0.000 0.207 324 L C 2.922 179.856 176.870 0.107 0.000 1.078 324 L CA 0.869 55.684 54.840 -0.041 0.000 0.749 324 L CB -0.478 41.359 42.059 -0.370 0.000 0.901 324 L HN 0.182 nan 8.230 nan 0.000 0.433 325 A N 0.225 123.104 122.820 0.098 0.000 1.902 325 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 325 A C 2.534 180.216 177.584 0.163 0.000 1.181 325 A CA 1.648 53.767 52.037 0.137 0.000 0.623 325 A CB -0.694 18.365 19.000 0.098 0.000 0.818 325 A HN 0.391 nan 8.150 nan 0.000 0.443 326 A N -0.373 122.517 122.820 0.116 0.000 2.024 326 A HA 0.172 4.492 4.320 -0.000 0.000 0.220 326 A C 2.228 179.939 177.584 0.212 0.000 1.164 326 A CA 1.853 53.966 52.037 0.126 0.000 0.643 326 A CB -0.680 18.361 19.000 0.067 0.000 0.806 326 A HN 1.104 nan 8.150 nan 0.000 0.451 327 A N -2.478 120.476 122.820 0.224 0.000 2.251 327 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 327 A C 0.572 178.398 177.584 0.403 0.000 1.187 327 A CA -0.129 52.078 52.037 0.284 0.000 0.823 327 A CB -0.348 18.755 19.000 0.172 0.000 0.846 327 A HN 0.467 nan 8.150 nan 0.000 0.486 328 Y N 0.351 120.755 120.300 0.173 0.000 2.304 328 Y HA 0.373 4.923 4.550 -0.000 0.000 0.328 328 Y C -1.793 173.956 175.900 -0.252 0.000 1.123 328 Y CA -2.123 55.994 58.100 0.029 0.000 1.218 328 Y CB 1.189 39.666 38.460 0.029 0.000 1.207 328 Y HN 0.063 nan 8.280 nan 0.000 0.495 329 P HA -0.150 nan 4.420 nan 0.000 0.215 329 P C -0.466 176.404 177.300 -0.716 0.000 1.157 329 P CA 1.801 64.107 63.100 -1.323 0.000 0.874 329 P CB 0.230 31.363 31.700 -0.944 0.000 0.790 330 R N 0.428 120.674 120.500 -0.423 0.000 2.486 330 R HA 0.208 4.548 4.340 -0.000 0.000 0.286 330 R C 0.129 176.488 176.300 0.099 0.000 0.999 330 R CA -0.806 55.242 56.100 -0.086 0.000 0.993 330 R CB 0.482 30.793 30.300 0.019 0.000 1.084 330 R HN 0.022 nan 8.270 nan 0.000 0.487 331 E N 4.507 124.735 120.200 0.047 0.000 2.603 331 E HA -0.015 4.335 4.350 -0.000 0.000 0.242 331 E C -1.840 174.821 176.600 0.103 0.000 1.083 331 E CA -0.626 55.797 56.400 0.039 0.000 0.950 331 E CB 0.075 29.759 29.700 -0.026 0.000 0.952 331 E HN 0.367 nan 8.360 nan 0.000 0.498 332 P HA 0.337 nan 4.420 nan 0.000 0.287 332 P C -0.824 176.559 177.300 0.139 0.000 1.296 332 P CA -0.698 62.516 63.100 0.190 0.000 0.811 332 P CB 0.888 32.677 31.700 0.147 0.000 1.211 333 W N -0.974 120.476 121.300 0.249 0.000 2.785 333 W HA 0.498 5.158 4.660 -0.000 0.000 0.333 333 W C -1.108 175.606 176.519 0.325 0.000 1.062 333 W CA -0.332 57.204 57.345 0.319 0.000 1.233 333 W CB 2.160 31.878 29.460 0.430 0.000 1.413 333 W HN -0.021 nan 8.180 nan 0.000 0.489 334 V N 2.290 122.505 119.914 0.503 0.000 2.656 334 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 334 V C -0.295 175.790 176.094 -0.014 0.000 1.051 334 V CA -1.270 61.174 62.300 0.239 0.000 0.893 334 V CB 1.817 33.703 31.823 0.105 0.000 0.999 334 V HN 0.500 nan 8.190 nan 0.000 0.426 335 E N 3.366 123.391 120.200 -0.293 0.000 2.289 335 E HA 0.114 4.464 4.350 -0.000 0.000 0.278 335 E C -0.564 175.840 176.600 -0.326 0.000 1.032 335 E CA -0.485 55.452 56.400 -0.773 0.000 0.854 335 E CB 0.511 29.832 29.700 -0.631 0.000 1.046 335 E HN 0.772 nan 8.360 nan 0.000 0.409 336 H N 6.044 124.919 119.070 -0.325 0.000 2.864 336 H HA 0.102 4.658 4.556 -0.000 0.000 0.281 336 H C -1.665 173.620 175.328 -0.070 0.000 1.093 336 H CA -0.010 55.957 56.048 -0.134 0.000 1.453 336 H CB -0.073 29.634 29.762 -0.092 0.000 1.462 336 H HN 0.394 nan 8.280 nan 0.000 0.480 337 F N 7.174 126.813 119.950 -0.518 0.000 2.499 337 F HA 0.152 4.679 4.527 -0.000 0.000 0.333 337 F C 0.627 176.180 175.800 -0.413 0.000 1.138 337 F CA -0.846 56.880 58.000 -0.455 0.000 0.945 337 F CB 1.178 39.873 39.000 -0.509 0.000 1.181 337 F HN 0.564 nan 8.300 nan 0.000 0.435 338 E N 4.492 124.359 120.200 -0.554 0.000 2.474 338 E HA -0.055 4.295 4.350 -0.000 0.000 0.195 338 E C 0.780 177.243 176.600 -0.228 0.000 1.039 338 E CA 0.232 56.446 56.400 -0.310 0.000 0.881 338 E CB -0.338 29.331 29.700 -0.052 0.000 0.970 338 E HN 0.715 nan 8.360 nan 0.000 0.486 339 W N 1.489 122.261 121.300 -0.880 0.000 2.350 339 W HA -0.002 4.658 4.660 -0.000 0.000 0.289 339 W C 2.001 178.343 176.519 -0.296 0.000 1.215 339 W CA 0.634 57.631 57.345 -0.580 0.000 1.236 339 W CB -0.791 28.258 29.460 -0.685 0.000 1.130 339 W HN 0.092 nan 8.180 nan 0.000 0.541 340 L N -0.217 120.980 121.223 -0.043 0.000 2.509 340 L HA 0.010 4.350 4.340 -0.000 0.000 0.222 340 L C 1.978 178.843 176.870 -0.009 0.000 1.123 340 L CA 0.505 55.345 54.840 0.000 0.000 0.856 340 L CB -0.765 41.313 42.059 0.032 0.000 0.985 340 L HN 0.012 nan 8.230 nan 0.000 0.456 341 E N 1.026 121.246 120.200 0.033 0.000 2.114 341 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 341 E C -0.628 175.995 176.600 0.038 0.000 1.008 341 E CA 1.471 57.920 56.400 0.081 0.000 0.810 341 E CB -1.060 28.671 29.700 0.051 0.000 0.739 341 E HN 0.458 nan 8.360 nan 0.000 0.456 342 P HA -0.149 nan 4.420 nan 0.000 0.221 342 P C 1.056 178.339 177.300 -0.029 0.000 1.145 342 P CA 1.057 64.201 63.100 0.073 0.000 0.795 342 P CB -0.004 31.860 31.700 0.275 0.000 0.775 343 L N -3.429 117.669 121.223 -0.208 0.000 2.313 343 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 343 L C 0.596 177.037 176.870 -0.715 0.000 1.119 343 L CA 0.585 55.116 54.840 -0.515 0.000 0.809 343 L CB -0.326 41.209 42.059 -0.874 0.000 0.933 343 L HN -0.078 nan 8.230 nan 0.000 0.449 344 F N -1.641 118.313 119.950 0.006 0.000 2.598 344 F HA 0.295 4.822 4.527 -0.000 0.000 0.327 344 F C 0.998 176.786 175.800 -0.020 0.000 1.057 344 F CA -1.125 56.862 58.000 -0.021 0.000 0.957 344 F CB 0.793 39.790 39.000 -0.006 0.000 1.278 344 F HN -0.272 nan 8.300 nan 0.000 0.484 345 N N -0.727 118.088 118.700 0.191 0.000 2.373 345 N HA 0.051 4.791 4.740 -0.000 0.000 0.181 345 N C -0.561 175.003 175.510 0.090 0.000 1.082 345 N CA 0.149 53.254 53.050 0.093 0.000 0.885 345 N CB 0.274 38.795 38.487 0.056 0.000 0.977 345 N HN 0.512 nan 8.380 nan 0.000 0.462 346 E N 0.337 120.608 120.200 0.117 0.000 2.232 346 E HA 0.429 4.779 4.350 -0.000 0.000 0.265 346 E C -0.188 176.458 176.600 0.076 0.000 1.001 346 E CA -0.440 56.002 56.400 0.070 0.000 0.870 346 E CB 1.096 30.817 29.700 0.034 0.000 1.175 346 E HN -0.062 nan 8.360 nan 0.000 0.407 347 R N 0.709 121.237 120.500 0.047 0.000 2.771 347 R HA 0.485 4.825 4.340 -0.000 0.000 0.274 347 R C -0.739 175.575 176.300 0.023 0.000 0.987 347 R CA -0.830 55.296 56.100 0.043 0.000 0.908 347 R CB 1.230 31.560 30.300 0.049 0.000 1.213 347 R HN 0.482 nan 8.270 nan 0.000 0.468 348 I N 2.110 122.691 120.570 0.018 0.000 2.428 348 I HA 0.216 4.386 4.170 -0.000 0.000 0.296 348 I C 0.791 176.938 176.117 0.050 0.000 0.985 348 I CA -0.343 60.963 61.300 0.010 0.000 1.260 348 I CB 1.393 39.383 38.000 -0.018 0.000 1.389 348 I HN 0.552 nan 8.210 nan 0.000 0.484 349 E N 6.575 126.796 120.200 0.035 0.000 2.195 349 E HA 0.706 5.056 4.350 -0.000 0.000 0.271 349 E C -0.941 175.681 176.600 0.038 0.000 0.923 349 E CA -0.802 55.623 56.400 0.041 0.000 0.790 349 E CB 2.489 32.202 29.700 0.021 0.000 1.155 349 E HN 0.547 nan 8.360 nan 0.000 0.402 350 I N -0.696 119.892 120.570 0.031 0.000 2.603 350 I HA 0.707 4.876 4.170 -0.000 0.000 0.300 350 I C -0.583 175.528 176.117 -0.009 0.000 1.017 350 I CA -1.179 60.127 61.300 0.010 0.000 1.098 350 I CB 1.963 39.950 38.000 -0.021 0.000 1.279 350 I HN 0.575 nan 8.210 nan 0.000 0.437 351 R N 3.671 124.164 120.500 -0.011 0.000 2.536 351 R HA 0.191 4.531 4.340 -0.000 0.000 0.269 351 R C -1.315 174.976 176.300 -0.014 0.000 1.113 351 R CA -0.385 55.707 56.100 -0.013 0.000 0.948 351 R CB 1.211 31.505 30.300 -0.009 0.000 1.237 351 R HN 0.898 nan 8.270 nan 0.000 0.441 352 D N 3.202 123.593 120.400 -0.014 0.000 2.686 352 D HA -0.197 4.443 4.640 -0.000 0.000 0.235 352 D C 0.687 176.980 176.300 -0.012 0.000 1.160 352 D CA 2.044 56.037 54.000 -0.012 0.000 0.645 352 D CB -0.900 39.892 40.800 -0.013 0.000 1.039 352 D HN 1.072 nan 8.370 nan 0.000 0.423 353 G N -0.700 108.096 108.800 -0.006 0.000 2.184 353 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 353 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 353 G C 0.485 175.380 174.900 -0.008 0.000 0.975 353 G CA 0.777 45.882 45.100 0.008 0.000 0.642 353 G HN 0.571 nan 8.290 nan 0.000 0.536 357 V N 2.668 122.535 119.914 -0.079 0.000 2.470 357 V HA 0.201 4.321 4.120 -0.000 0.000 0.276 357 V C -1.836 174.192 176.094 -0.110 0.000 1.040 357 V CA -1.099 61.110 62.300 -0.152 0.000 1.008 357 V CB 0.823 32.578 31.823 -0.113 0.000 0.990 357 V HN 0.550 nan 8.190 nan 0.000 0.477 358 P HA 0.076 nan 4.420 nan 0.000 0.267 358 P C 0.845 178.189 177.300 0.072 0.000 1.200 358 P CA 0.174 63.270 63.100 -0.007 0.000 0.772 358 P CB 0.458 32.184 31.700 0.044 0.000 0.855 359 T N -0.941 113.648 114.554 0.059 0.000 3.040 359 T HA 0.169 4.518 4.350 -0.000 0.000 0.250 359 T C 0.702 175.440 174.700 0.063 0.000 1.058 359 T CA -0.219 61.917 62.100 0.060 0.000 0.988 359 T CB 0.014 68.903 68.868 0.035 0.000 0.993 359 T HN 0.185 nan 8.240 nan 0.000 0.519 360 R N 2.154 122.693 120.500 0.065 0.000 2.738 360 R HA 0.325 4.665 4.340 -0.000 0.000 0.268 360 R C -2.650 173.678 176.300 0.047 0.000 1.062 360 R CA -1.618 54.512 56.100 0.050 0.000 1.158 360 R CB -0.427 29.899 30.300 0.044 0.000 1.046 360 R HN 0.186 nan 8.270 nan 0.000 0.493 361 P HA -0.011 nan 4.420 nan 0.000 0.268 361 P C 0.359 177.659 177.300 0.001 0.000 1.205 361 P CA 0.866 63.981 63.100 0.024 0.000 0.771 361 P CB 0.730 32.450 31.700 0.033 0.000 0.858 362 G N 1.797 110.583 108.800 -0.024 0.000 2.564 362 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.273 362 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.273 362 G C 0.550 175.329 174.900 -0.202 0.000 1.242 362 G CA 0.023 45.084 45.100 -0.065 0.000 0.951 362 G HN 0.435 nan 8.290 nan 0.000 0.564 363 L N 2.342 123.463 121.223 -0.169 0.000 2.275 363 L HA 0.338 4.677 4.340 -0.000 0.000 0.215 363 L C 2.632 179.466 176.870 -0.061 0.000 1.119 363 L CA 2.457 57.165 54.840 -0.220 0.000 0.790 363 L CB -0.785 41.218 42.059 -0.093 0.000 0.919 363 L HN 2.336 nan 8.230 nan 0.000 0.443 364 G N -0.303 108.480 108.800 -0.029 0.000 2.198 364 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 364 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 364 G C -0.044 174.839 174.900 -0.027 0.000 1.042 364 G CA 0.254 45.360 45.100 0.010 0.000 0.791 364 G HN 0.257 nan 8.290 nan 0.000 0.502 365 L N 0.137 121.328 121.223 -0.054 0.000 2.381 365 L HA 0.874 5.214 4.340 -0.000 0.000 0.268 365 L C 0.336 177.221 176.870 0.024 0.000 0.997 365 L CA -0.513 54.264 54.840 -0.106 0.000 0.818 365 L CB 2.618 44.444 42.059 -0.387 0.000 1.310 365 L HN 0.377 nan 8.230 nan 0.000 0.416 366 T N -0.609 114.004 114.554 0.098 0.000 2.909 366 T HA 0.599 4.949 4.350 -0.000 0.000 0.299 366 T C -0.569 174.223 174.700 0.153 0.000 1.073 366 T CA -0.852 61.311 62.100 0.105 0.000 0.999 366 T CB 1.357 70.262 68.868 0.061 0.000 1.098 366 T HN 0.326 nan 8.240 nan 0.000 0.477 367 L N 3.254 124.497 121.223 0.034 0.000 2.410 367 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 367 L C 1.388 178.206 176.870 -0.087 0.000 1.152 367 L CA -0.659 54.120 54.840 -0.102 0.000 0.855 367 L CB 0.598 42.492 42.059 -0.274 0.000 1.129 367 L HN 0.997 nan 8.230 nan 0.000 0.463 368 S N 1.690 117.316 115.700 -0.123 0.000 2.608 368 S HA 0.176 4.646 4.470 -0.000 0.000 0.261 368 S C 1.251 175.757 174.600 -0.157 0.000 1.314 368 S CA -0.232 57.898 58.200 -0.117 0.000 0.992 368 S CB 1.387 64.505 63.200 -0.137 0.000 0.935 368 S HN 0.766 nan 8.310 nan 0.000 0.564 369 G N -0.235 108.477 108.800 -0.148 0.000 2.534 369 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.217 369 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.217 369 G C 1.279 176.033 174.900 -0.242 0.000 1.128 369 G CA 0.623 45.628 45.100 -0.157 0.000 0.784 369 G HN 0.716 nan 8.290 nan 0.000 0.542 370 Q N 0.234 119.826 119.800 -0.346 0.000 2.297 370 Q HA 0.046 4.386 4.340 -0.000 0.000 0.204 370 Q C 2.431 178.036 176.000 -0.657 0.000 0.962 370 Q CA 0.719 56.144 55.803 -0.630 0.000 0.879 370 Q CB -0.210 28.015 28.738 -0.855 0.000 0.947 370 Q HN 0.237 nan 8.270 nan 0.000 0.462 371 V N 0.748 120.457 119.914 -0.342 0.000 2.332 371 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 371 V C 2.083 178.143 176.094 -0.057 0.000 1.055 371 V CA 2.153 64.380 62.300 -0.122 0.000 1.038 371 V CB -0.473 31.253 31.823 -0.161 0.000 0.651 371 V HN 0.388 nan 8.190 nan 0.000 0.450 372 K N 0.237 120.570 120.400 -0.111 0.000 2.009 372 K HA -0.192 4.127 4.320 -0.000 0.000 0.210 372 K C 2.284 178.862 176.600 -0.036 0.000 1.049 372 K CA 1.662 57.918 56.287 -0.050 0.000 0.929 372 K CB -0.496 31.966 32.500 -0.064 0.000 0.714 372 K HN 0.482 nan 8.250 nan 0.000 0.440 373 A N 0.380 123.116 122.820 -0.141 0.000 2.019 373 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 373 A C 1.196 178.835 177.584 0.093 0.000 1.164 373 A CA 1.064 53.039 52.037 -0.104 0.000 0.644 373 A CB -0.478 18.367 19.000 -0.259 0.000 0.805 373 A HN 0.419 nan 8.150 nan 0.000 0.449 374 W N 0.128 121.447 121.300 0.031 0.000 3.278 374 W HA 0.234 4.894 4.660 -0.000 0.000 0.308 374 W C -0.168 176.415 176.519 0.108 0.000 1.253 374 W CA -0.220 57.164 57.345 0.065 0.000 1.759 374 W CB -1.085 28.416 29.460 0.068 0.000 1.093 374 W HN 0.024 nan 8.180 nan 0.000 0.648 375 T N 1.865 116.581 114.554 0.270 0.000 2.761 375 T HA 0.199 4.549 4.350 -0.000 0.000 0.296 375 T C 1.268 176.051 174.700 0.138 0.000 0.934 375 T CA 0.018 62.238 62.100 0.199 0.000 1.091 375 T CB 1.362 70.311 68.868 0.135 0.000 0.896 375 T HN 0.028 nan 8.240 nan 0.000 0.515 376 R N 1.492 122.075 120.500 0.138 0.000 2.282 376 R HA 0.217 4.557 4.340 -0.000 0.000 0.195 376 R C 0.378 176.637 176.300 -0.068 0.000 0.909 376 R CA 0.327 56.450 56.100 0.038 0.000 1.039 376 R CB 0.798 31.102 30.300 0.007 0.000 1.015 376 R HN 0.613 nan 8.270 nan 0.000 0.513 377 E N 0.601 120.693 120.200 -0.180 0.000 2.366 377 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 377 E C -1.352 175.001 176.600 -0.413 0.000 0.923 377 E CA -0.581 55.548 56.400 -0.453 0.000 0.761 377 E CB 2.730 31.787 29.700 -1.071 0.000 1.231 377 E HN 0.115 nan 8.360 nan 0.000 0.443 378 E N 0.368 120.503 120.200 -0.109 0.000 2.388 378 E HA 0.807 5.157 4.350 -0.000 0.000 0.280 378 E C -1.793 175.051 176.600 0.406 0.000 1.019 378 E CA -1.089 55.453 56.400 0.237 0.000 0.806 378 E CB 1.786 31.580 29.700 0.156 0.000 1.246 378 E HN 0.498 nan 8.360 nan 0.000 0.443 379 A N 1.509 124.550 122.820 0.369 0.000 2.608 379 A HA 0.661 4.981 4.320 -0.000 0.000 0.292 379 A C -1.684 175.951 177.584 0.084 0.000 1.066 379 A CA -0.518 51.647 52.037 0.213 0.000 0.676 379 A CB 1.943 21.045 19.000 0.171 0.000 1.277 379 A HN 0.799 nan 8.150 nan 0.000 0.413 380 Q N -0.220 119.599 119.800 0.033 0.000 2.482 380 Q HA 0.831 5.171 4.340 -0.000 0.000 0.286 380 Q C -1.919 174.046 176.000 -0.059 0.000 1.007 380 Q CA -0.961 54.789 55.803 -0.089 0.000 0.801 380 Q CB 2.176 30.899 28.738 -0.024 0.000 1.455 380 Q HN 1.574 nan 8.270 nan 0.000 0.398 381 V N 0.133 119.958 119.914 -0.147 0.000 3.012 381 V HA 0.846 4.966 4.120 -0.000 0.000 0.307 381 V C -0.270 175.827 176.094 0.005 0.000 1.166 381 V CA 0.794 63.066 62.300 -0.046 0.000 0.974 381 V CB 1.542 33.322 31.823 -0.072 0.000 1.040 381 V HN 1.463 nan 8.190 nan 0.000 0.428 382 G N 3.803 112.661 108.800 0.097 0.000 2.685 382 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.387 382 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.387 382 G C -0.396 174.676 174.900 0.287 0.000 1.324 382 G CA -0.205 44.995 45.100 0.166 0.000 0.878 382 G HN 1.294 nan 8.290 nan 0.000 0.527 383 T N 0.770 115.468 114.554 0.241 0.000 2.786 383 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 383 T C 0.601 175.360 174.700 0.098 0.000 0.992 383 T CA -0.477 61.719 62.100 0.160 0.000 0.954 383 T CB 1.430 70.343 68.868 0.075 0.000 0.934 383 T HN 0.713 nan 8.240 nan 0.000 0.440 384 R N 4.183 124.598 120.500 -0.142 0.000 2.489 384 R HA 0.242 4.582 4.340 -0.000 0.000 0.287 384 R C -1.663 174.502 176.300 -0.225 0.000 1.053 384 R CA -1.086 54.739 56.100 -0.459 0.000 1.036 384 R CB 0.324 30.020 30.300 -1.007 0.000 0.966 384 R HN 0.421 nan 8.270 nan 0.000 0.432 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.045 63.100 -0.092 0.000 0.800 385 P CB 0.000 31.674 31.700 -0.043 0.000 0.726