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 3ojt_1_C DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASK 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.588 176.600 -0.021 0.000 1.382 4 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 4 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 5 I N 4.570 125.133 120.570 -0.012 0.000 2.379 5 I HA 0.295 4.467 4.170 0.003 0.000 0.290 5 I C -1.962 174.147 176.117 -0.012 0.000 1.063 5 I CA -2.182 59.102 61.300 -0.026 0.000 1.351 5 I CB 0.646 38.628 38.000 -0.030 0.000 1.410 5 I HN 0.039 nan 8.210 nan 0.000 0.505 6 P HA 0.038 nan 4.420 nan 0.000 0.271 6 P C -0.843 176.415 177.300 -0.071 0.000 1.216 6 P CA -0.516 62.553 63.100 -0.052 0.000 0.776 6 P CB 0.779 32.438 31.700 -0.069 0.000 0.881 7 K N 4.329 124.696 120.400 -0.055 0.000 2.349 7 K HA 0.251 4.572 4.320 0.003 0.000 0.289 7 K C -2.041 174.474 176.600 -0.142 0.000 1.064 7 K CA -1.678 54.567 56.287 -0.069 0.000 0.947 7 K CB -0.328 32.164 32.500 -0.014 0.000 1.007 7 K HN 0.313 nan 8.250 nan 0.000 0.478 8 P HA -0.109 nan 4.420 nan 0.000 0.268 8 P C 0.556 177.768 177.300 -0.146 0.000 1.208 8 P CA -0.328 62.585 63.100 -0.312 0.000 0.777 8 P CB 0.845 32.138 31.700 -0.678 0.000 0.875 9 V N 1.622 121.476 119.914 -0.100 0.000 2.548 9 V HA -0.038 4.084 4.120 0.003 0.000 0.249 9 V C 0.927 177.011 176.094 -0.017 0.000 1.055 9 V CA 1.540 63.813 62.300 -0.045 0.000 1.065 9 V CB -0.951 30.850 31.823 -0.036 0.000 0.681 9 V HN 0.702 nan 8.190 nan 0.000 0.462 10 A N 2.426 125.230 122.820 -0.025 0.000 2.498 10 A HA 0.410 4.731 4.320 0.003 0.000 0.239 10 A C -2.049 175.609 177.584 0.124 0.000 1.068 10 A CA -0.726 51.332 52.037 0.036 0.000 0.766 10 A CB -0.424 18.599 19.000 0.037 0.000 1.003 10 A HN 0.450 nan 8.150 nan 0.000 0.497 11 P HA 0.279 nan 4.420 nan 0.000 0.271 11 P C -0.081 177.253 177.300 0.056 0.000 1.216 11 P CA 0.119 63.261 63.100 0.070 0.000 0.776 11 P CB 0.715 32.419 31.700 0.008 0.000 0.881 12 A N 5.441 128.213 122.820 -0.080 0.000 2.483 12 A HA 0.342 4.664 4.320 0.003 0.000 0.238 12 A C -1.794 175.577 177.584 -0.354 0.000 1.070 12 A CA -0.986 50.761 52.037 -0.483 0.000 0.770 12 A CB -1.337 17.374 19.000 -0.481 0.000 1.008 12 A HN 0.460 nan 8.150 nan 0.000 0.497 13 P HA 0.060 nan 4.420 nan 0.000 0.269 13 P C -0.785 176.367 177.300 -0.246 0.000 1.209 13 P CA -0.131 62.794 63.100 -0.291 0.000 0.776 13 P CB 0.500 31.980 31.700 -0.366 0.000 0.876 14 D N 2.460 122.764 120.400 -0.160 0.000 2.393 14 D HA 0.202 4.843 4.640 0.003 0.000 0.232 14 D C -0.213 176.019 176.300 -0.113 0.000 1.192 14 D CA -0.249 53.667 54.000 -0.140 0.000 0.882 14 D CB -0.489 40.253 40.800 -0.097 0.000 1.038 14 D HN 0.188 nan 8.370 nan 0.000 0.499 15 I N 4.826 125.297 120.570 -0.165 0.000 2.395 15 I HA 0.066 4.238 4.170 0.003 0.000 0.289 15 I C 1.577 177.616 176.117 -0.130 0.000 1.023 15 I CA -0.575 60.652 61.300 -0.121 0.000 1.350 15 I CB 1.614 39.484 38.000 -0.218 0.000 1.409 15 I HN 0.314 nan 8.210 nan 0.000 0.507 16 L N 6.040 127.234 121.223 -0.048 0.000 2.102 16 L HA 0.145 4.487 4.340 0.003 0.000 0.202 16 L C 0.689 177.543 176.870 -0.026 0.000 1.076 16 L CA 0.794 55.614 54.840 -0.033 0.000 0.761 16 L CB -0.186 41.876 42.059 0.004 0.000 0.921 16 L HN 0.690 nan 8.230 nan 0.000 0.444 17 R N -1.384 119.129 120.500 0.022 0.000 2.828 17 R HA 0.275 4.616 4.340 0.003 0.000 0.280 17 R C -0.888 175.483 176.300 0.119 0.000 1.020 17 R CA -0.864 55.266 56.100 0.049 0.000 0.855 17 R CB 0.197 30.494 30.300 -0.006 0.000 1.278 17 R HN 0.044 nan 8.270 nan 0.000 0.495 18 C N 0.302 119.616 119.300 0.022 0.000 2.642 18 C HA 0.717 5.179 4.460 0.003 0.000 0.420 18 C C 1.244 176.065 174.990 -0.281 0.000 1.349 18 C CA 0.388 59.197 59.018 -0.347 0.000 1.821 18 C CB 0.102 27.321 27.740 -0.869 0.000 2.637 18 C HN 0.934 nan 8.230 nan 0.000 0.605 19 A N 2.902 125.598 122.820 -0.208 0.000 1.964 19 A HA 0.591 4.913 4.320 0.003 0.000 0.198 19 A C 0.259 177.936 177.584 0.156 0.000 1.599 19 A CA 0.609 52.656 52.037 0.016 0.000 0.968 19 A CB 0.051 19.185 19.000 0.222 0.000 1.029 19 A HN 1.620 nan 8.150 nan 0.000 0.508 20 Y N -3.105 117.239 120.300 0.072 0.000 2.656 20 Y HA 0.757 5.309 4.550 0.003 0.000 0.334 20 Y C -0.779 175.176 175.900 0.092 0.000 1.179 20 Y CA -1.257 56.908 58.100 0.108 0.000 1.050 20 Y CB 0.674 39.255 38.460 0.202 0.000 1.308 20 Y HN 0.397 nan 8.280 nan 0.000 0.456 21 A N 1.556 124.486 122.820 0.183 0.000 2.365 21 A HA 0.612 4.934 4.320 0.003 0.000 0.318 21 A C -1.283 176.346 177.584 0.076 0.000 1.091 21 A CA -0.790 51.203 52.037 -0.074 0.000 0.763 21 A CB 1.555 20.486 19.000 -0.115 0.000 1.248 21 A HN 0.797 nan 8.150 nan 0.000 0.442 22 E N 2.443 122.621 120.200 -0.036 0.000 2.109 22 E HA 0.541 4.893 4.350 0.003 0.000 0.278 22 E C -1.525 174.986 176.600 -0.149 0.000 0.954 22 E CA -0.314 56.053 56.400 -0.054 0.000 0.779 22 E CB 0.668 30.366 29.700 -0.003 0.000 1.093 22 E HN 0.623 nan 8.360 nan 0.000 0.401 23 L N 4.818 125.933 121.223 -0.179 0.000 2.313 23 L HA 0.396 4.738 4.340 0.003 0.000 0.283 23 L C -0.416 176.386 176.870 -0.113 0.000 1.013 23 L CA -1.151 53.553 54.840 -0.227 0.000 0.816 23 L CB 1.806 43.672 42.059 -0.323 0.000 1.236 23 L HN 0.369 nan 8.230 nan 0.000 0.419 24 V N 4.256 124.144 119.914 -0.045 0.000 2.555 24 V HA 0.262 4.384 4.120 0.003 0.000 0.286 24 V C 0.256 176.424 176.094 0.124 0.000 1.044 24 V CA -0.390 61.922 62.300 0.020 0.000 1.026 24 V CB 1.446 33.279 31.823 0.017 0.000 0.981 24 V HN 0.554 nan 8.190 nan 0.000 0.480 25 V N 1.862 121.820 119.914 0.075 0.000 3.001 25 V HA 0.641 4.763 4.120 0.003 0.000 0.314 25 V C 0.666 176.778 176.094 0.030 0.000 1.099 25 V CA 0.133 62.483 62.300 0.084 0.000 0.989 25 V CB 1.713 33.594 31.823 0.097 0.000 1.040 25 V HN 0.829 nan 8.190 nan 0.000 0.434 26 T N -2.307 112.251 114.554 0.008 0.000 3.044 26 T HA 0.156 4.508 4.350 0.003 0.000 0.255 26 T C 0.397 175.095 174.700 -0.003 0.000 1.073 26 T CA 1.127 63.223 62.100 -0.006 0.000 1.125 26 T CB -0.066 68.788 68.868 -0.024 0.000 0.908 26 T HN 0.825 nan 8.240 nan 0.000 0.480 27 D N 0.343 120.745 120.400 0.003 0.000 2.421 27 D HA 0.256 4.897 4.640 0.003 0.000 0.254 27 D C 0.528 176.841 176.300 0.022 0.000 1.238 27 D CA -0.581 53.422 54.000 0.006 0.000 0.919 27 D CB 1.713 42.512 40.800 -0.002 0.000 1.152 27 D HN 0.008 nan 8.370 nan 0.000 0.552 28 L N 4.401 125.636 121.223 0.021 0.000 2.046 28 L HA 0.018 4.360 4.340 0.003 0.000 0.208 28 L C 2.174 179.067 176.870 0.039 0.000 1.077 28 L CA 2.240 57.097 54.840 0.028 0.000 0.747 28 L CB -0.462 41.606 42.059 0.015 0.000 0.896 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 A N -0.868 121.969 122.820 0.028 0.000 1.902 29 A HA -0.212 4.110 4.320 0.003 0.000 0.217 29 A C 2.324 179.933 177.584 0.042 0.000 1.181 29 A CA 1.762 53.816 52.037 0.029 0.000 0.623 29 A CB -0.450 18.560 19.000 0.016 0.000 0.818 29 A HN 0.451 nan 8.150 nan 0.000 0.443 30 K N -0.064 120.358 120.400 0.037 0.000 2.057 30 K HA -0.081 4.241 4.320 0.003 0.000 0.207 30 K C 2.346 178.996 176.600 0.083 0.000 1.049 30 K CA 1.514 57.826 56.287 0.042 0.000 0.931 30 K CB -0.225 32.282 32.500 0.012 0.000 0.714 30 K HN 0.441 nan 8.250 nan 0.000 0.440 31 S N 0.882 116.648 115.700 0.108 0.000 2.368 31 S HA -0.136 4.335 4.470 0.003 0.000 0.225 31 S C 1.905 176.688 174.600 0.305 0.000 1.030 31 S CA 0.977 59.314 58.200 0.229 0.000 0.999 31 S CB -0.163 63.183 63.200 0.243 0.000 0.844 31 S HN 0.304 nan 8.310 nan 0.000 0.459 32 R N 1.555 122.162 120.500 0.178 0.000 2.091 32 R HA -0.152 4.190 4.340 0.003 0.000 0.238 32 R C 2.159 178.529 176.300 0.117 0.000 1.136 32 R CA 1.768 57.951 56.100 0.139 0.000 0.959 32 R CB -0.428 29.912 30.300 0.066 0.000 0.856 32 R HN 0.384 nan 8.270 nan 0.000 0.437 33 N N -0.244 118.512 118.700 0.094 0.000 2.104 33 N HA -0.229 4.513 4.740 0.003 0.000 0.190 33 N C 1.551 177.098 175.510 0.061 0.000 1.024 33 N CA 1.692 54.778 53.050 0.060 0.000 0.853 33 N CB -0.308 38.212 38.487 0.054 0.000 1.008 33 N HN 0.240 nan 8.380 nan 0.000 0.424 34 F N -0.372 119.533 119.950 -0.075 0.000 2.084 34 F HA -0.083 4.446 4.527 0.004 0.000 0.296 34 F C 1.539 177.194 175.800 -0.242 0.000 1.111 34 F CA 1.429 59.309 58.000 -0.200 0.000 1.224 34 F CB -0.493 38.313 39.000 -0.322 0.000 0.991 34 F HN 0.090 nan 8.300 nan 0.000 0.471 35 Y N -0.868 119.457 120.300 0.041 0.000 2.337 35 Y HA -0.054 4.498 4.550 0.003 0.000 0.293 35 Y C 2.198 177.986 175.900 -0.186 0.000 1.123 35 Y CA 1.261 59.300 58.100 -0.103 0.000 1.201 35 Y CB -0.522 37.950 38.460 0.021 0.000 1.011 35 Y HN -0.081 nan 8.280 nan 0.000 0.545 36 V N -0.911 119.008 119.914 0.009 0.000 2.490 36 V HA -0.107 4.015 4.120 0.003 0.000 0.238 36 V C 1.551 177.577 176.094 -0.113 0.000 1.056 36 V CA 1.481 63.741 62.300 -0.067 0.000 1.075 36 V CB -0.319 31.488 31.823 -0.026 0.000 0.746 36 V HN 0.182 nan 8.190 nan 0.000 0.479 37 D N 0.393 120.741 120.400 -0.085 0.000 2.137 37 D HA -0.065 4.577 4.640 0.003 0.000 0.202 37 D C 2.129 178.347 176.300 -0.137 0.000 0.970 37 D CA 1.177 55.124 54.000 -0.089 0.000 0.837 37 D CB -0.017 40.753 40.800 -0.049 0.000 0.981 37 D HN 0.284 nan 8.370 nan 0.000 0.475 38 V N 0.964 120.760 119.914 -0.197 0.000 2.302 38 V HA -0.094 4.028 4.120 0.003 0.000 0.243 38 V C 2.498 178.392 176.094 -0.333 0.000 1.036 38 V CA 0.995 63.134 62.300 -0.269 0.000 1.020 38 V CB -0.324 31.286 31.823 -0.356 0.000 0.657 38 V HN 0.125 nan 8.190 nan 0.000 0.453 39 L N 0.228 121.187 121.223 -0.439 0.000 2.446 39 L HA 0.282 4.624 4.340 0.003 0.000 0.219 39 L C 1.761 178.439 176.870 -0.320 0.000 1.116 39 L CA 0.922 55.518 54.840 -0.408 0.000 0.844 39 L CB -0.438 41.320 42.059 -0.501 0.000 0.970 39 L HN 0.621 nan 8.230 nan 0.000 0.457 40 G N 0.824 109.452 108.800 -0.287 0.000 2.147 40 G HA2 -0.273 3.689 3.960 0.003 0.000 0.244 40 G HA3 -0.273 3.689 3.960 0.003 0.000 0.244 40 G C 0.263 174.896 174.900 -0.445 0.000 1.005 40 G CA -0.160 44.753 45.100 -0.312 0.000 0.713 40 G HN 0.207 nan 8.290 nan 0.000 0.515 41 L N 0.918 121.928 121.223 -0.355 0.000 2.483 41 L HA 0.275 4.617 4.340 0.003 0.000 0.275 41 L C 0.981 177.613 176.870 -0.397 0.000 1.220 41 L CA -0.446 54.186 54.840 -0.346 0.000 0.833 41 L CB 0.334 42.270 42.059 -0.206 0.000 1.102 41 L HN 0.207 nan 8.230 nan 0.000 0.490 42 H N 1.452 120.523 119.070 0.002 0.000 2.489 42 H HA 0.217 4.775 4.556 0.003 0.000 0.322 42 H C -0.533 174.802 175.328 0.011 0.000 1.091 42 H CA -0.672 55.387 56.048 0.020 0.000 1.291 42 H CB 1.529 31.318 29.762 0.046 0.000 1.436 42 H HN 0.206 nan 8.280 nan 0.000 0.480 43 V N 3.427 123.400 119.914 0.098 0.000 2.439 43 V HA -0.048 4.074 4.120 0.003 0.000 0.271 43 V C 1.027 177.154 176.094 0.055 0.000 1.040 43 V CA 0.291 62.627 62.300 0.061 0.000 1.002 43 V CB 0.989 32.830 31.823 0.030 0.000 1.000 43 V HN 0.826 nan 8.190 nan 0.000 0.477 44 S N 3.398 119.121 115.700 0.039 0.000 2.492 44 S HA 0.200 4.672 4.470 0.003 0.000 0.218 44 S C -0.163 174.478 174.600 0.067 0.000 1.016 44 S CA 0.316 58.479 58.200 -0.061 0.000 0.916 44 S CB 0.107 63.098 63.200 -0.349 0.000 0.791 44 S HN 0.754 nan 8.310 nan 0.000 0.513 45 Y N 1.218 121.531 120.300 0.022 0.000 2.522 45 Y HA 0.400 4.952 4.550 0.003 0.000 0.326 45 Y C -1.941 174.047 175.900 0.146 0.000 1.198 45 Y CA -1.119 57.005 58.100 0.040 0.000 1.112 45 Y CB 0.730 39.138 38.460 -0.086 0.000 1.342 45 Y HN 0.183 nan 8.280 nan 0.000 0.460 46 E N 3.317 123.071 120.200 -0.743 0.000 2.392 46 E HA 0.637 4.989 4.350 0.003 0.000 0.279 46 E C -1.994 174.269 176.600 -0.562 0.000 0.964 46 E CA -0.883 55.275 56.400 -0.402 0.000 0.777 46 E CB 3.132 32.742 29.700 -0.151 0.000 1.249 46 E HN 0.494 nan 8.360 nan 0.000 0.449 47 D N 0.264 120.558 120.400 -0.178 0.000 3.009 47 D HA 0.068 4.710 4.640 0.003 0.000 0.318 47 D C 0.567 176.860 176.300 -0.011 0.000 1.273 47 D CA -0.569 53.383 54.000 -0.080 0.000 1.001 47 D CB -0.022 40.806 40.800 0.046 0.000 1.411 47 D HN 0.467 nan 8.370 nan 0.000 0.577 48 E N -0.374 119.833 120.200 0.012 0.000 2.482 48 E HA -0.032 4.320 4.350 0.003 0.000 0.196 48 E C 0.161 176.774 176.600 0.022 0.000 1.047 48 E CA 0.542 56.949 56.400 0.012 0.000 0.869 48 E CB -0.259 29.449 29.700 0.013 0.000 0.836 48 E HN 0.336 nan 8.360 nan 0.000 0.520 49 N N 0.237 118.962 118.700 0.041 0.000 2.332 49 N HA 0.088 4.829 4.740 0.003 0.000 0.190 49 N C 0.022 175.549 175.510 0.028 0.000 1.117 49 N CA 0.257 53.329 53.050 0.038 0.000 0.883 49 N CB 0.935 39.453 38.487 0.052 0.000 1.089 49 N HN 0.187 nan 8.380 nan 0.000 0.480 50 Q N 0.126 119.957 119.800 0.052 0.000 2.418 50 Q HA 0.550 4.892 4.340 0.003 0.000 0.282 50 Q C -1.228 174.788 176.000 0.028 0.000 1.044 50 Q CA -0.472 55.332 55.803 0.001 0.000 0.813 50 Q CB 3.018 31.772 28.738 0.028 0.000 1.428 50 Q HN -0.004 nan 8.270 nan 0.000 0.402 51 I N 1.467 121.985 120.570 -0.086 0.000 2.466 51 I HA 0.391 4.563 4.170 0.003 0.000 0.289 51 I C -1.368 174.654 176.117 -0.158 0.000 1.026 51 I CA -0.781 60.504 61.300 -0.025 0.000 1.078 51 I CB 1.296 39.275 38.000 -0.035 0.000 1.249 51 I HN 0.521 nan 8.210 nan 0.000 0.429 52 Y N 6.396 126.676 120.300 -0.032 0.000 2.331 52 Y HA 0.658 5.210 4.550 0.003 0.000 0.338 52 Y C -0.286 175.588 175.900 -0.044 0.000 0.976 52 Y CA -0.633 57.422 58.100 -0.075 0.000 1.137 52 Y CB 1.470 39.946 38.460 0.028 0.000 1.172 52 Y HN 0.288 nan 8.280 nan 0.000 0.478 53 L N 4.798 126.058 121.223 0.063 0.000 2.370 53 L HA 0.745 5.087 4.340 0.003 0.000 0.266 53 L C -0.626 176.314 176.870 0.116 0.000 1.002 53 L CA -1.128 53.746 54.840 0.057 0.000 0.818 53 L CB 2.578 44.626 42.059 -0.020 0.000 1.325 53 L HN 0.633 nan 8.230 nan 0.000 0.418 54 R N 0.103 120.675 120.500 0.119 0.000 2.808 54 R HA 0.724 5.066 4.340 0.003 0.000 0.272 54 R C -0.820 175.603 176.300 0.204 0.000 0.995 54 R CA -0.682 55.511 56.100 0.156 0.000 0.917 54 R CB 1.881 32.239 30.300 0.097 0.000 1.217 54 R HN 0.648 nan 8.270 nan 0.000 0.471 55 S N 0.916 116.755 115.700 0.231 0.000 2.645 55 S HA 0.147 4.619 4.470 0.003 0.000 0.266 55 S C 0.684 175.476 174.600 0.320 0.000 1.258 55 S CA -0.738 57.627 58.200 0.275 0.000 0.990 55 S CB 0.430 63.810 63.200 0.300 0.000 0.967 55 S HN 0.593 nan 8.310 nan 0.000 0.556 56 F N 1.230 121.283 119.950 0.172 0.000 2.161 56 F HA -0.029 4.499 4.527 0.001 0.000 0.300 56 F C 2.100 177.948 175.800 0.079 0.000 1.089 56 F CA 1.819 59.881 58.000 0.103 0.000 1.282 56 F CB -0.264 38.825 39.000 0.148 0.000 1.010 56 F HN 0.758 nan 8.300 nan 0.000 0.485 57 E N -0.600 119.703 120.200 0.172 0.000 2.476 57 E HA 0.007 4.359 4.350 0.003 0.000 0.196 57 E C 0.086 176.726 176.600 0.066 0.000 1.029 57 E CA -0.178 56.274 56.400 0.087 0.000 0.896 57 E CB 0.185 29.990 29.700 0.175 0.000 1.012 57 E HN 0.172 nan 8.360 nan 0.000 0.475 58 E N 0.452 120.688 120.200 0.061 0.000 2.354 58 E HA 0.029 4.381 4.350 0.003 0.000 0.269 58 E C 0.034 176.643 176.600 0.015 0.000 1.036 58 E CA -0.172 56.238 56.400 0.017 0.000 0.876 58 E CB 0.428 30.127 29.700 -0.003 0.000 1.009 58 E HN 0.130 nan 8.360 nan 0.000 0.416 59 F N 4.036 123.921 119.950 -0.110 0.000 2.752 59 F HA 0.328 4.856 4.527 0.003 0.000 0.310 59 F C 0.599 176.297 175.800 -0.170 0.000 1.097 59 F CA -0.664 57.242 58.000 -0.158 0.000 1.238 59 F CB -0.577 38.281 39.000 -0.238 0.000 1.061 59 F HN 0.382 nan 8.300 nan 0.000 0.591 60 I N -0.452 119.545 120.570 -0.954 0.000 3.269 60 I HA 0.101 4.273 4.170 0.003 0.000 0.287 60 I C 2.070 178.045 176.117 -0.237 0.000 1.152 60 I CA -0.310 60.656 61.300 -0.557 0.000 1.263 60 I CB 0.279 37.965 38.000 -0.523 0.000 1.439 60 I HN 0.151 nan 8.210 nan 0.000 0.637 61 H N 1.857 120.755 119.070 -0.287 0.000 2.387 61 H HA -0.079 4.479 4.556 0.003 0.000 0.299 61 H C -0.151 175.135 175.328 -0.069 0.000 1.090 61 H CA 1.872 57.814 56.048 -0.175 0.000 1.332 61 H CB 0.185 29.826 29.762 -0.202 0.000 1.386 61 H HN 0.815 nan 8.280 nan 0.000 0.516 62 H N -2.905 116.149 119.070 -0.027 0.000 3.003 62 H HA 0.162 4.720 4.556 0.003 0.000 0.327 62 H C -0.760 174.591 175.328 0.038 0.000 1.353 62 H CA -0.621 55.419 56.048 -0.014 0.000 1.142 62 H CB 0.557 30.360 29.762 0.069 0.000 1.864 62 H HN 0.039 nan 8.280 nan 0.000 0.529 63 N N -0.246 118.621 118.700 0.278 0.000 2.227 63 N HA 0.192 4.934 4.740 0.003 0.000 0.196 63 N C -0.723 175.006 175.510 0.365 0.000 1.142 63 N CA -0.005 53.230 53.050 0.308 0.000 0.887 63 N CB 1.113 39.783 38.487 0.305 0.000 1.022 63 N HN 0.251 nan 8.380 nan 0.000 0.500 64 L N 0.870 122.257 121.223 0.274 0.000 2.526 64 L HA 0.487 4.828 4.340 0.003 0.000 0.263 64 L C -1.786 175.003 176.870 -0.136 0.000 0.943 64 L CA -0.799 54.107 54.840 0.110 0.000 0.859 64 L CB 1.956 44.059 42.059 0.074 0.000 1.313 64 L HN -0.295 nan 8.230 nan 0.000 0.406 65 V N 5.777 125.545 119.914 -0.243 0.000 2.448 65 V HA 0.514 4.636 4.120 0.003 0.000 0.295 65 V C -0.307 175.565 176.094 -0.370 0.000 1.025 65 V CA -0.549 61.436 62.300 -0.524 0.000 0.859 65 V CB 1.653 33.033 31.823 -0.737 0.000 0.988 65 V HN 0.578 nan 8.190 nan 0.000 0.431 66 L N 4.353 125.355 121.223 -0.369 0.000 2.280 66 L HA 0.599 4.941 4.340 0.003 0.000 0.287 66 L C 0.025 176.778 176.870 -0.195 0.000 1.023 66 L CA -0.063 54.636 54.840 -0.236 0.000 0.819 66 L CB 1.618 43.568 42.059 -0.181 0.000 1.212 66 L HN 0.584 nan 8.230 nan 0.000 0.420 67 T N 2.682 117.156 114.554 -0.133 0.000 2.812 67 T HA 0.212 4.564 4.350 0.003 0.000 0.282 67 T C -0.201 174.476 174.700 -0.038 0.000 0.990 67 T CA -0.646 61.400 62.100 -0.091 0.000 0.960 67 T CB 1.708 70.524 68.868 -0.086 0.000 0.948 67 T HN 0.405 nan 8.240 nan 0.000 0.438 68 K N 2.314 122.702 120.400 -0.020 0.000 2.412 68 K HA 0.504 4.825 4.320 0.003 0.000 0.281 68 K C 0.211 176.811 176.600 -0.001 0.000 1.027 68 K CA -0.096 56.189 56.287 -0.003 0.000 0.989 68 K CB 0.110 32.611 32.500 0.002 0.000 0.935 68 K HN 0.821 nan 8.250 nan 0.000 0.475 69 G N 3.289 112.090 108.800 0.002 0.000 2.649 69 G HA2 0.305 4.267 3.960 0.003 0.000 0.290 69 G HA3 0.305 4.267 3.960 0.003 0.000 0.290 69 G C -2.406 172.494 174.900 -0.001 0.000 1.426 69 G CA -0.965 44.135 45.100 0.001 0.000 0.794 69 G HN 0.460 nan 8.290 nan 0.000 0.483 70 P HA 0.090 nan 4.420 nan 0.000 0.222 70 P C 0.206 177.499 177.300 -0.012 0.000 1.153 70 P CA 0.593 63.688 63.100 -0.008 0.000 0.798 70 P CB 0.593 32.288 31.700 -0.009 0.000 0.796 71 V N 0.465 120.373 119.914 -0.010 0.000 2.482 71 V HA 0.519 4.641 4.120 0.003 0.000 0.295 71 V C 0.025 176.120 176.094 0.002 0.000 1.026 71 V CA -1.398 60.894 62.300 -0.013 0.000 0.856 71 V CB 1.448 33.260 31.823 -0.017 0.000 1.001 71 V HN 0.077 nan 8.190 nan 0.000 0.424 72 A N 4.013 126.830 122.820 -0.005 0.000 2.488 72 A HA 0.817 5.139 4.320 0.003 0.000 0.249 72 A C 0.425 178.076 177.584 0.111 0.000 1.083 72 A CA 0.754 52.816 52.037 0.042 0.000 0.768 72 A CB 0.205 19.134 19.000 -0.118 0.000 1.017 72 A HN 1.917 nan 8.150 nan 0.000 0.496 73 A N 1.840 124.793 122.820 0.222 0.000 2.583 73 A HA 0.521 4.843 4.320 0.003 0.000 0.292 73 A C -1.016 176.567 177.584 -0.000 0.000 1.045 73 A CA -0.641 51.475 52.037 0.131 0.000 0.672 73 A CB 0.243 19.256 19.000 0.021 0.000 1.283 73 A HN 1.942 nan 8.150 nan 0.000 0.419 74 L N 1.033 122.213 121.223 -0.071 0.000 2.418 74 L HA 0.469 4.811 4.340 0.003 0.000 0.274 74 L C 1.100 177.900 176.870 -0.118 0.000 1.135 74 L CA 0.652 55.403 54.840 -0.148 0.000 0.870 74 L CB 0.440 42.420 42.059 -0.132 0.000 1.154 74 L HN 0.858 nan 8.230 nan 0.000 0.462 75 K N 3.917 124.239 120.400 -0.131 0.000 2.242 75 K HA 0.445 4.766 4.320 0.003 0.000 0.200 75 K C -0.151 176.361 176.600 -0.148 0.000 1.050 75 K CA 0.667 56.886 56.287 -0.114 0.000 0.981 75 K CB 0.350 32.797 32.500 -0.089 0.000 0.795 75 K HN 0.769 nan 8.250 nan 0.000 0.477 76 A N 0.808 123.513 122.820 -0.192 0.000 2.513 76 A HA 0.453 4.775 4.320 0.003 0.000 0.296 76 A C -1.424 175.905 177.584 -0.425 0.000 1.052 76 A CA -0.720 51.159 52.037 -0.264 0.000 0.714 76 A CB 1.111 19.951 19.000 -0.267 0.000 1.279 76 A HN 0.138 nan 8.150 nan 0.000 0.397 77 M N 2.192 121.478 119.600 -0.524 0.000 2.088 77 M HA 0.546 5.028 4.480 0.003 0.000 0.346 77 M C 0.176 175.922 176.300 -0.923 0.000 1.111 77 M CA -0.084 54.624 55.300 -0.987 0.000 1.017 77 M CB 1.535 33.447 32.600 -1.147 0.000 1.568 77 M HN 0.919 nan 8.290 nan 0.000 0.445 78 A N 4.387 126.629 122.820 -0.963 0.000 2.318 78 A HA 0.855 5.177 4.320 0.003 0.000 0.324 78 A C -1.341 175.827 177.584 -0.692 0.000 1.170 78 A CA -0.456 51.114 52.037 -0.779 0.000 0.810 78 A CB 0.564 18.896 19.000 -1.113 0.000 1.198 78 A HN 0.729 nan 8.150 nan 0.000 0.484 79 F N 0.882 120.658 119.950 -0.291 0.000 2.495 79 F HA 0.576 5.105 4.527 0.003 0.000 0.327 79 F C 0.699 176.321 175.800 -0.297 0.000 1.103 79 F CA -0.466 57.412 58.000 -0.203 0.000 0.949 79 F CB 1.894 40.778 39.000 -0.194 0.000 1.142 79 F HN 0.637 nan 8.300 nan 0.000 0.457 80 R N 2.310 122.671 120.500 -0.232 0.000 2.357 80 R HA 0.659 5.001 4.340 0.003 0.000 0.296 80 R C -0.868 175.331 176.300 -0.169 0.000 1.052 80 R CA -0.569 55.171 56.100 -0.600 0.000 0.988 80 R CB 1.068 31.051 30.300 -0.528 0.000 1.025 80 R HN 0.646 nan 8.270 nan 0.000 0.469 81 V N 1.717 121.569 119.914 -0.102 0.000 2.975 81 V HA 0.441 4.563 4.120 0.003 0.000 0.318 81 V C 1.088 177.272 176.094 0.149 0.000 1.077 81 V CA -0.739 61.594 62.300 0.055 0.000 1.000 81 V CB 1.816 33.697 31.823 0.096 0.000 1.066 81 V HN 0.927 nan 8.190 nan 0.000 0.452 82 R N 0.597 121.148 120.500 0.085 0.000 2.090 82 R HA 0.090 4.432 4.340 0.003 0.000 0.228 82 R C 0.839 177.139 176.300 -0.001 0.000 1.110 82 R CA 1.492 57.648 56.100 0.093 0.000 0.973 82 R CB -0.012 30.293 30.300 0.009 0.000 0.869 82 R HN 1.045 nan 8.270 nan 0.000 0.440 83 T N -4.529 109.927 114.554 -0.163 0.000 2.883 83 T HA 0.381 4.733 4.350 0.003 0.000 0.296 83 T C -2.403 172.036 174.700 -0.434 0.000 1.117 83 T CA -2.036 59.746 62.100 -0.530 0.000 1.006 83 T CB 2.190 70.872 68.868 -0.310 0.000 1.191 83 T HN -0.248 nan 8.240 nan 0.000 0.508 84 P HA -0.081 nan 4.420 nan 0.000 0.216 84 P C 0.983 178.261 177.300 -0.036 0.000 1.150 84 P CA 1.216 64.236 63.100 -0.133 0.000 0.843 84 P CB -0.017 31.615 31.700 -0.113 0.000 0.787 85 E N -0.609 119.542 120.200 -0.081 0.000 2.265 85 E HA -0.164 4.188 4.350 0.003 0.000 0.196 85 E C 1.558 178.145 176.600 -0.021 0.000 0.996 85 E CA 0.921 57.298 56.400 -0.039 0.000 0.832 85 E CB -0.908 28.760 29.700 -0.054 0.000 0.756 85 E HN 0.361 nan 8.360 nan 0.000 0.491 86 D N -0.061 120.321 120.400 -0.030 0.000 2.269 86 D HA -0.076 4.566 4.640 0.003 0.000 0.208 86 D C 1.715 178.025 176.300 0.017 0.000 0.963 86 D CA 0.609 54.595 54.000 -0.023 0.000 0.864 86 D CB 0.284 41.065 40.800 -0.031 0.000 0.936 86 D HN 0.110 nan 8.370 nan 0.000 0.505 87 V N 1.506 121.468 119.914 0.080 0.000 2.379 87 V HA -0.186 3.936 4.120 0.003 0.000 0.245 87 V C 2.019 178.177 176.094 0.105 0.000 1.044 87 V CA 1.430 63.813 62.300 0.139 0.000 1.036 87 V CB -0.327 31.618 31.823 0.204 0.000 0.664 87 V HN 0.029 nan 8.190 nan 0.000 0.453 88 D N 0.390 120.837 120.400 0.078 0.000 2.123 88 D HA -0.173 4.469 4.640 0.003 0.000 0.196 88 D C 2.238 178.570 176.300 0.054 0.000 0.992 88 D CA 1.342 55.381 54.000 0.066 0.000 0.833 88 D CB -0.188 40.639 40.800 0.044 0.000 0.954 88 D HN 0.439 nan 8.370 nan 0.000 0.455 89 K N 0.643 121.057 120.400 0.023 0.000 2.057 89 K HA -0.081 4.241 4.320 0.003 0.000 0.207 89 K C 2.184 178.792 176.600 0.013 0.000 1.049 89 K CA 1.157 57.448 56.287 0.007 0.000 0.931 89 K CB -0.104 32.371 32.500 -0.041 0.000 0.714 89 K HN 0.025 nan 8.250 nan 0.000 0.440 90 A N 1.521 124.320 122.820 -0.035 0.000 1.902 90 A HA -0.250 4.071 4.320 0.003 0.000 0.217 90 A C 2.085 179.785 177.584 0.193 0.000 1.181 90 A CA 1.743 53.747 52.037 -0.054 0.000 0.623 90 A CB -0.479 18.363 19.000 -0.262 0.000 0.818 90 A HN 0.400 nan 8.150 nan 0.000 0.443 91 E N -0.295 120.005 120.200 0.168 0.000 2.051 91 E HA -0.145 4.207 4.350 0.003 0.000 0.192 91 E C 2.166 178.874 176.600 0.180 0.000 0.991 91 E CA 1.131 57.646 56.400 0.192 0.000 0.799 91 E CB -0.260 29.528 29.700 0.147 0.000 0.748 91 E HN 0.548 nan 8.360 nan 0.000 0.449 92 A N -0.035 122.866 122.820 0.135 0.000 1.930 92 A HA -0.192 4.130 4.320 0.003 0.000 0.217 92 A C 2.009 179.656 177.584 0.105 0.000 1.175 92 A CA 1.365 53.462 52.037 0.101 0.000 0.627 92 A CB -0.836 18.207 19.000 0.071 0.000 0.815 92 A HN 0.548 nan 8.150 nan 0.000 0.443 93 Y N -1.229 119.061 120.300 -0.018 0.000 2.145 93 Y HA -0.244 4.308 4.550 0.003 0.000 0.286 93 Y C 2.147 177.963 175.900 -0.139 0.000 1.145 93 Y CA 2.171 60.202 58.100 -0.114 0.000 1.148 93 Y CB -0.329 38.007 38.460 -0.207 0.000 0.981 93 Y HN 0.379 nan 8.280 nan 0.000 0.507 94 Y N 0.034 120.454 120.300 0.200 0.000 2.457 94 Y HA -0.163 4.389 4.550 0.003 0.000 0.292 94 Y C 2.467 178.398 175.900 0.052 0.000 1.125 94 Y CA 1.363 59.546 58.100 0.139 0.000 1.254 94 Y CB -0.324 38.254 38.460 0.197 0.000 1.012 94 Y HN 0.217 nan 8.280 nan 0.000 0.555 95 Q N -0.107 119.791 119.800 0.164 0.000 2.119 95 Q HA -0.227 4.115 4.340 0.003 0.000 0.201 95 Q C 2.070 178.080 176.000 0.015 0.000 0.972 95 Q CA 1.529 57.385 55.803 0.087 0.000 0.847 95 Q CB -0.043 28.742 28.738 0.078 0.000 0.903 95 Q HN 0.548 nan 8.270 nan 0.000 0.433 96 E N 0.667 120.842 120.200 -0.041 0.000 2.150 96 E HA -0.142 4.210 4.350 0.003 0.000 0.193 96 E C 1.671 178.195 176.600 -0.127 0.000 0.985 96 E CA 0.459 56.798 56.400 -0.101 0.000 0.814 96 E CB 0.062 29.663 29.700 -0.166 0.000 0.752 96 E HN 0.308 nan 8.360 nan 0.000 0.466 97 L N -0.298 120.831 121.223 -0.157 0.000 2.549 97 L HA 0.011 4.353 4.340 0.003 0.000 0.229 97 L C 1.475 178.315 176.870 -0.050 0.000 1.158 97 L CA 0.660 55.422 54.840 -0.130 0.000 0.842 97 L CB -0.200 41.774 42.059 -0.143 0.000 0.952 97 L HN 0.480 nan 8.230 nan 0.000 0.452 98 G N -1.025 107.766 108.800 -0.016 0.000 2.143 98 G HA2 -0.263 3.699 3.960 0.003 0.000 0.248 98 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 98 G C 0.229 175.144 174.900 0.025 0.000 0.991 98 G CA 0.006 45.106 45.100 -0.000 0.000 0.689 98 G HN 0.331 nan 8.290 nan 0.000 0.522 99 C N 0.241 119.584 119.300 0.071 0.000 2.539 99 C HA 0.615 5.077 4.460 0.003 0.000 0.392 99 C C 1.342 176.381 174.990 0.081 0.000 1.269 99 C CA -0.752 58.321 59.018 0.092 0.000 2.250 99 C CB 0.862 28.722 27.740 0.200 0.000 2.584 99 C HN 0.617 nan 8.230 nan 0.000 0.589 100 R N 1.499 122.028 120.500 0.049 0.000 2.442 100 R HA 0.380 4.722 4.340 0.003 0.000 0.291 100 R C 0.194 176.529 176.300 0.058 0.000 1.069 100 R CA 0.449 56.575 56.100 0.045 0.000 1.022 100 R CB 0.484 30.796 30.300 0.020 0.000 0.976 100 R HN 0.984 nan 8.270 nan 0.000 0.443 101 T N 0.263 114.865 114.554 0.080 0.000 2.916 101 T HA 0.416 4.768 4.350 0.003 0.000 0.292 101 T C -0.801 173.971 174.700 0.121 0.000 1.055 101 T CA -0.938 61.222 62.100 0.101 0.000 1.009 101 T CB 2.018 70.968 68.868 0.137 0.000 1.118 101 T HN 0.641 nan 8.240 nan 0.000 0.497 102 E N 0.507 120.809 120.200 0.170 0.000 2.274 102 E HA 0.479 4.831 4.350 0.003 0.000 0.269 102 E C -1.245 175.561 176.600 0.344 0.000 0.891 102 E CA -0.774 55.772 56.400 0.243 0.000 0.784 102 E CB 1.734 31.622 29.700 0.313 0.000 1.225 102 E HN 0.620 nan 8.360 nan 0.000 0.412 103 R N 3.370 124.011 120.500 0.234 0.000 2.295 103 R HA 0.393 4.735 4.340 0.003 0.000 0.324 103 R C -0.935 175.405 176.300 0.067 0.000 0.968 103 R CA -0.331 55.892 56.100 0.206 0.000 0.837 103 R CB 0.815 31.202 30.300 0.146 0.000 1.133 103 R HN 0.412 nan 8.270 nan 0.000 0.450 104 R N 4.196 124.674 120.500 -0.036 0.000 2.337 104 R HA 0.230 4.571 4.340 0.003 0.000 0.319 104 R C 0.270 176.515 176.300 -0.092 0.000 0.954 104 R CA -0.860 55.095 56.100 -0.243 0.000 0.840 104 R CB 1.462 31.306 30.300 -0.760 0.000 1.164 104 R HN 0.495 nan 8.270 nan 0.000 0.472 105 K N 1.008 121.379 120.400 -0.048 0.000 2.280 105 K HA -0.104 4.217 4.320 0.003 0.000 0.202 105 K C 0.186 176.776 176.600 -0.017 0.000 1.047 105 K CA 1.232 57.518 56.287 -0.002 0.000 0.942 105 K CB 0.313 32.815 32.500 0.002 0.000 0.739 105 K HN 0.540 nan 8.250 nan 0.000 0.457 106 D N -0.055 120.304 120.400 -0.069 0.000 2.440 106 D HA 0.142 4.784 4.640 0.003 0.000 0.216 106 D C 0.590 176.835 176.300 -0.091 0.000 1.150 106 D CA 0.249 54.207 54.000 -0.071 0.000 0.832 106 D CB 0.777 41.529 40.800 -0.081 0.000 0.992 106 D HN 0.198 nan 8.370 nan 0.000 0.502 107 G N 0.466 109.206 108.800 -0.100 0.000 2.781 107 G HA2 -0.280 3.682 3.960 0.003 0.000 0.683 107 G HA3 -0.280 3.682 3.960 0.003 0.000 0.683 107 G C 0.080 174.880 174.900 -0.166 0.000 1.390 107 G CA -0.726 44.345 45.100 -0.048 0.000 0.850 107 G HN 0.163 nan 8.290 nan 0.000 0.557 108 F N 0.039 120.009 119.950 0.034 0.000 2.582 108 F HA 0.378 4.907 4.527 0.003 0.000 0.290 108 F C 1.725 177.543 175.800 0.031 0.000 1.115 108 F CA 1.088 59.111 58.000 0.038 0.000 1.445 108 F CB 0.560 39.597 39.000 0.063 0.000 1.126 108 F HN 0.706 nan 8.300 nan 0.000 0.574 109 V N -2.580 117.457 119.914 0.204 0.000 3.001 109 V HA 0.463 4.585 4.120 0.003 0.000 0.314 109 V C -0.408 175.702 176.094 0.026 0.000 1.099 109 V CA -1.773 60.621 62.300 0.157 0.000 0.989 109 V CB 1.573 33.485 31.823 0.149 0.000 1.040 109 V HN -0.119 nan 8.190 nan 0.000 0.434 110 K N 1.225 121.584 120.400 -0.069 0.000 2.436 110 K HA 0.438 4.759 4.320 0.003 0.000 0.275 110 K C 1.187 177.426 176.600 -0.601 0.000 0.999 110 K CA 0.870 56.877 56.287 -0.467 0.000 0.980 110 K CB 0.473 32.445 32.500 -0.881 0.000 0.919 110 K HN 1.663 nan 8.250 nan 0.000 0.484 111 G N 1.594 109.982 108.800 -0.687 0.000 2.179 111 G HA2 -0.210 3.752 3.960 0.003 0.000 0.260 111 G HA3 -0.210 3.752 3.960 0.003 0.000 0.260 111 G C 0.018 174.669 174.900 -0.415 0.000 0.977 111 G CA -0.204 44.418 45.100 -0.797 0.000 0.641 111 G HN 0.431 nan 8.290 nan 0.000 0.533 112 I N 0.799 121.185 120.570 -0.305 0.000 2.530 112 I HA 0.635 4.807 4.170 0.003 0.000 0.297 112 I C 1.179 177.226 176.117 -0.117 0.000 1.011 112 I CA -0.018 61.123 61.300 -0.264 0.000 1.107 112 I CB 1.151 38.961 38.000 -0.316 0.000 1.285 112 I HN 0.113 nan 8.210 nan 0.000 0.436 113 G N 3.228 112.014 108.800 -0.024 0.000 2.882 113 G HA2 0.089 4.051 3.960 0.003 0.000 0.164 113 G HA3 0.089 4.051 3.960 0.003 0.000 0.164 113 G C -0.517 174.446 174.900 0.104 0.000 1.429 113 G CA -0.164 44.956 45.100 0.034 0.000 1.059 113 G HN 0.554 nan 8.290 nan 0.000 0.581 114 D N 0.717 121.200 120.400 0.138 0.000 2.662 114 D HA 0.374 5.016 4.640 0.003 0.000 0.233 114 D C 0.117 176.578 176.300 0.267 0.000 1.129 114 D CA 0.969 55.069 54.000 0.167 0.000 0.851 114 D CB 0.136 41.036 40.800 0.167 0.000 1.152 114 D HN 0.568 nan 8.370 nan 0.000 0.507 115 A N 3.542 126.533 122.820 0.284 0.000 2.539 115 A HA 0.632 4.954 4.320 0.003 0.000 0.296 115 A C -1.679 176.184 177.584 0.465 0.000 1.073 115 A CA -0.848 51.443 52.037 0.423 0.000 0.700 115 A CB 1.488 20.788 19.000 0.499 0.000 1.296 115 A HN 0.534 nan 8.150 nan 0.000 0.405 116 L N 1.221 122.713 121.223 0.449 0.000 2.356 116 L HA 0.697 5.039 4.340 0.003 0.000 0.277 116 L C -0.244 176.796 176.870 0.284 0.000 0.996 116 L CA -0.116 54.962 54.840 0.397 0.000 0.822 116 L CB 1.436 43.709 42.059 0.357 0.000 1.256 116 L HN 0.771 nan 8.230 nan 0.000 0.413 117 R N 3.700 124.282 120.500 0.136 0.000 2.532 117 R HA 0.846 5.188 4.340 0.003 0.000 0.295 117 R C -1.229 175.066 176.300 -0.009 0.000 0.968 117 R CA -0.771 55.267 56.100 -0.103 0.000 0.916 117 R CB 2.139 32.107 30.300 -0.553 0.000 1.124 117 R HN 0.575 nan 8.270 nan 0.000 0.463 118 V N -1.255 118.630 119.914 -0.048 0.000 2.925 118 V HA 0.454 4.576 4.120 0.003 0.000 0.311 118 V C -0.718 175.326 176.094 -0.085 0.000 1.104 118 V CA -1.070 61.186 62.300 -0.073 0.000 0.954 118 V CB 2.230 33.907 31.823 -0.243 0.000 1.022 118 V HN 0.729 nan 8.190 nan 0.000 0.427 119 E N 3.415 123.579 120.200 -0.060 0.000 2.001 119 E HA 0.254 4.605 4.350 0.003 0.000 0.279 119 E C -0.629 175.934 176.600 -0.062 0.000 1.045 119 E CA -0.430 55.928 56.400 -0.070 0.000 0.833 119 E CB 0.686 30.351 29.700 -0.058 0.000 1.077 119 E HN 0.916 nan 8.360 nan 0.000 0.397 120 D N 3.416 123.754 120.400 -0.103 0.000 2.371 120 D HA 0.017 4.659 4.640 0.003 0.000 0.242 120 D C -1.714 174.513 176.300 -0.121 0.000 1.218 120 D CA -1.893 52.070 54.000 -0.062 0.000 0.945 120 D CB 0.726 41.422 40.800 -0.174 0.000 1.137 120 D HN 0.051 nan 8.370 nan 0.000 0.464 121 P HA -0.002 nan 4.420 nan 0.000 0.225 121 P C 1.019 178.172 177.300 -0.245 0.000 1.148 121 P CA 0.911 63.848 63.100 -0.273 0.000 0.779 121 P CB 0.080 31.517 31.700 -0.439 0.000 0.780 122 L N -2.606 118.487 121.223 -0.218 0.000 2.592 122 L HA 0.313 4.655 4.340 0.003 0.000 0.227 122 L C 1.431 178.252 176.870 -0.083 0.000 1.127 122 L CA 0.603 55.416 54.840 -0.046 0.000 0.884 122 L CB -0.736 41.413 42.059 0.151 0.000 1.065 122 L HN 0.118 nan 8.230 nan 0.000 0.457 123 G N -0.066 108.643 108.800 -0.151 0.000 2.157 123 G HA2 -0.283 3.679 3.960 0.003 0.000 0.239 123 G HA3 -0.283 3.679 3.960 0.003 0.000 0.239 123 G C 0.005 174.689 174.900 -0.360 0.000 0.982 123 G CA -0.446 44.498 45.100 -0.260 0.000 0.650 123 G HN 0.174 nan 8.290 nan 0.000 0.527 124 F N 1.926 121.762 119.950 -0.190 0.000 2.385 124 F HA 0.515 5.044 4.527 0.003 0.000 0.336 124 F C -1.564 174.136 175.800 -0.165 0.000 1.100 124 F CA -2.316 55.583 58.000 -0.168 0.000 1.116 124 F CB 1.674 40.576 39.000 -0.164 0.000 1.166 124 F HN -0.143 nan 8.300 nan 0.000 0.511 125 P HA 0.074 nan 4.420 nan 0.000 0.280 125 P C -1.326 176.036 177.300 0.105 0.000 1.386 125 P CA 0.028 63.130 63.100 0.004 0.000 0.899 125 P CB 0.049 31.704 31.700 -0.074 0.000 1.098 126 Y N 1.431 121.650 120.300 -0.136 0.000 2.334 126 Y HA 0.417 4.969 4.550 0.003 0.000 0.328 126 Y C 0.984 176.677 175.900 -0.344 0.000 1.130 126 Y CA -1.468 56.494 58.100 -0.230 0.000 1.163 126 Y CB 1.471 39.835 38.460 -0.161 0.000 1.207 126 Y HN 0.390 nan 8.280 nan 0.000 0.471 127 E N 2.567 122.556 120.200 -0.352 0.000 2.212 127 E HA 0.539 4.891 4.350 0.003 0.000 0.268 127 E C -1.967 174.389 176.600 -0.407 0.000 0.902 127 E CA -0.554 55.689 56.400 -0.262 0.000 0.779 127 E CB 1.059 30.649 29.700 -0.182 0.000 1.172 127 E HN 0.386 nan 8.360 nan 0.000 0.409 128 F N 4.581 124.672 119.950 0.235 0.000 2.493 128 F HA 0.506 5.034 4.527 0.003 0.000 0.329 128 F C -0.468 175.534 175.800 0.337 0.000 1.126 128 F CA -0.754 57.389 58.000 0.237 0.000 0.937 128 F CB 1.100 40.211 39.000 0.184 0.000 1.146 128 F HN 0.378 nan 8.300 nan 0.000 0.442 129 F N 1.309 121.448 119.950 0.316 0.000 2.645 129 F HA 0.633 5.162 4.527 0.003 0.000 0.310 129 F C -0.892 175.081 175.800 0.287 0.000 1.102 129 F CA -1.262 56.905 58.000 0.277 0.000 0.952 129 F CB 1.232 40.367 39.000 0.225 0.000 1.326 129 F HN 0.372 nan 8.300 nan 0.000 0.456 130 F N 0.617 120.680 119.950 0.188 0.000 2.532 130 F HA 0.454 4.983 4.527 0.003 0.000 0.278 130 F C 0.472 176.467 175.800 0.325 0.000 0.975 130 F CA 0.331 58.388 58.000 0.095 0.000 1.292 130 F CB 0.114 39.166 39.000 0.086 0.000 1.112 130 F HN 0.503 nan 8.300 nan 0.000 0.703 131 E N 1.845 122.213 120.200 0.280 0.000 2.366 131 E HA 0.275 4.627 4.350 0.003 0.000 0.266 131 E C -0.518 176.144 176.600 0.104 0.000 1.015 131 E CA 0.300 56.766 56.400 0.110 0.000 0.906 131 E CB 0.820 30.646 29.700 0.211 0.000 0.979 131 E HN 0.130 nan 8.360 nan 0.000 0.443 132 T N 1.731 116.286 114.554 0.001 0.000 2.932 132 T HA 0.172 4.524 4.350 0.003 0.000 0.318 132 T C -0.786 173.931 174.700 0.027 0.000 1.265 132 T CA -0.735 61.356 62.100 -0.015 0.000 1.036 132 T CB 1.490 70.365 68.868 0.011 0.000 1.209 132 T HN 0.295 nan 8.240 nan 0.000 0.484 133 T N 4.377 118.920 114.554 -0.018 0.000 2.799 133 T HA 0.230 4.582 4.350 0.003 0.000 0.296 133 T C 0.195 175.026 174.700 0.217 0.000 0.947 133 T CA 0.128 62.256 62.100 0.045 0.000 1.141 133 T CB -0.329 68.531 68.868 -0.013 0.000 0.891 133 T HN 0.514 nan 8.240 nan 0.000 0.533 134 H N 0.953 120.060 119.070 0.063 0.000 2.629 134 H HA 0.459 5.017 4.556 0.003 0.000 0.357 134 H C 0.593 175.977 175.328 0.094 0.000 1.121 134 H CA -0.958 55.160 56.048 0.117 0.000 1.406 134 H CB 0.908 30.778 29.762 0.180 0.000 1.456 134 H HN 0.449 nan 8.280 nan 0.000 0.579 135 V N -0.503 119.528 119.914 0.196 0.000 3.164 135 V HA 0.284 4.406 4.120 0.003 0.000 0.313 135 V C -0.011 176.135 176.094 0.086 0.000 1.188 135 V CA -1.262 61.099 62.300 0.103 0.000 1.058 135 V CB 1.855 33.689 31.823 0.018 0.000 1.110 135 V HN 0.800 nan 8.190 nan 0.000 0.453 136 E N 1.187 121.411 120.200 0.040 0.000 2.415 136 E HA 0.110 4.462 4.350 0.003 0.000 0.260 136 E C -0.006 176.591 176.600 -0.005 0.000 1.016 136 E CA -0.236 56.174 56.400 0.017 0.000 0.924 136 E CB 0.502 30.195 29.700 -0.012 0.000 0.961 136 E HN 0.612 nan 8.360 nan 0.000 0.459 137 R N 5.025 125.536 120.500 0.019 0.000 2.248 137 R HA 0.091 4.432 4.340 0.003 0.000 0.328 137 R C 0.537 176.808 176.300 -0.049 0.000 1.067 137 R CA -0.173 55.934 56.100 0.012 0.000 0.924 137 R CB 0.349 30.668 30.300 0.032 0.000 1.013 137 R HN 0.660 nan 8.270 nan 0.000 0.454 138 L N 5.319 126.397 121.223 -0.243 0.000 2.627 138 L HA 0.013 4.355 4.340 0.003 0.000 0.232 138 L C 1.744 178.011 176.870 -1.005 0.000 1.150 138 L CA -0.235 54.283 54.840 -0.536 0.000 0.917 138 L CB -0.542 41.139 42.059 -0.630 0.000 1.104 138 L HN 0.741 nan 8.230 nan 0.000 0.445 139 H N -0.131 118.485 119.070 -0.755 0.000 2.489 139 H HA -0.121 4.437 4.556 0.004 0.000 0.295 139 H C 1.362 176.322 175.328 -0.613 0.000 1.082 139 H CA 1.133 56.761 56.048 -0.699 0.000 1.295 139 H CB -0.120 29.513 29.762 -0.215 0.000 1.380 139 H HN 0.443 nan 8.280 nan 0.000 0.548 140 M N 0.650 119.636 119.600 -1.022 0.000 2.405 140 M HA 0.224 4.706 4.480 0.003 0.000 0.292 140 M C 0.101 176.060 176.300 -0.568 0.000 1.111 140 M CA -0.192 54.621 55.300 -0.813 0.000 0.979 140 M CB 0.903 33.171 32.600 -0.554 0.000 1.426 140 M HN -0.121 nan 8.290 nan 0.000 0.509 141 R N 0.705 120.900 120.500 -0.509 0.000 4.164 141 R HA 0.098 4.440 4.340 0.003 0.000 0.195 141 R C -0.045 176.345 176.300 0.149 0.000 1.712 141 R CA 0.085 56.098 56.100 -0.145 0.000 1.457 141 R CB -0.913 29.303 30.300 -0.141 0.000 1.387 141 R HN 0.377 nan 8.270 nan 0.000 0.785 142 Y N 0.617 121.060 120.300 0.238 0.000 2.497 142 Y HA -0.179 4.371 4.550 0.001 0.000 0.292 142 Y C 1.974 177.985 175.900 0.185 0.000 1.137 142 Y CA 1.081 59.306 58.100 0.208 0.000 1.285 142 Y CB -0.024 38.455 38.460 0.032 0.000 0.991 142 Y HN 0.406 nan 8.280 nan 0.000 0.556 143 D N 0.025 120.585 120.400 0.266 0.000 2.264 143 D HA -0.157 4.485 4.640 0.003 0.000 0.208 143 D C 1.354 177.771 176.300 0.195 0.000 0.966 143 D CA 1.153 55.265 54.000 0.188 0.000 0.864 143 D CB -0.458 40.417 40.800 0.124 0.000 0.933 143 D HN 0.392 nan 8.370 nan 0.000 0.499 144 L N -1.321 120.054 121.223 0.254 0.000 2.616 144 L HA 0.177 4.519 4.340 0.003 0.000 0.229 144 L C 0.317 177.372 176.870 0.307 0.000 1.110 144 L CA -0.608 54.395 54.840 0.273 0.000 0.884 144 L CB -0.184 42.049 42.059 0.289 0.000 1.115 144 L HN -0.106 nan 8.230 nan 0.000 0.481 145 Y N 2.600 122.981 120.300 0.135 0.000 2.465 145 Y HA 0.095 4.647 4.550 0.003 0.000 0.331 145 Y C 1.010 176.887 175.900 -0.038 0.000 1.102 145 Y CA -0.756 57.291 58.100 -0.088 0.000 1.358 145 Y CB 0.650 39.074 38.460 -0.061 0.000 1.213 145 Y HN 0.085 nan 8.280 nan 0.000 0.525 146 S N 3.820 119.279 115.700 -0.400 0.000 2.654 146 S HA 0.594 5.066 4.470 0.003 0.000 0.283 146 S C 1.019 175.391 174.600 -0.380 0.000 1.180 146 S CA -0.461 57.573 58.200 -0.278 0.000 1.021 146 S CB 1.597 64.654 63.200 -0.239 0.000 1.018 146 S HN 0.931 nan 8.310 nan 0.000 0.532 147 A N 1.439 124.167 122.820 -0.152 0.000 2.070 147 A HA 0.208 4.530 4.320 0.003 0.000 0.220 147 A C 1.637 179.158 177.584 -0.105 0.000 1.159 147 A CA 1.211 53.211 52.037 -0.062 0.000 0.656 147 A CB -1.174 17.828 19.000 0.003 0.000 0.800 147 A HN 1.267 nan 8.150 nan 0.000 0.453 148 G N -0.579 108.105 108.800 -0.193 0.000 3.936 148 G HA2 0.383 4.344 3.960 0.003 0.000 0.296 148 G HA3 0.383 4.344 3.960 0.003 0.000 0.296 148 G C -0.078 174.656 174.900 -0.277 0.000 1.121 148 G CA -0.113 44.875 45.100 -0.187 0.000 0.899 148 G HN 0.358 nan 8.290 nan 0.000 0.542 149 E N 0.993 120.913 120.200 -0.467 0.000 2.480 149 E HA 0.116 4.468 4.350 0.003 0.000 0.258 149 E C 0.190 176.605 176.600 -0.308 0.000 0.984 149 E CA 0.086 56.160 56.400 -0.542 0.000 0.930 149 E CB 0.265 29.278 29.700 -1.145 0.000 0.936 149 E HN 0.181 nan 8.360 nan 0.000 0.466 150 L N 5.791 126.890 121.223 -0.207 0.000 2.260 150 L HA 0.157 4.499 4.340 0.003 0.000 0.289 150 L C 1.147 178.042 176.870 0.041 0.000 1.057 150 L CA -0.555 54.234 54.840 -0.084 0.000 0.811 150 L CB 0.922 42.875 42.059 -0.177 0.000 1.184 150 L HN 0.622 nan 8.230 nan 0.000 0.429 151 V N 0.649 120.600 119.914 0.062 0.000 3.085 151 V HA 0.306 4.428 4.120 0.003 0.000 0.245 151 V C 0.810 177.016 176.094 0.187 0.000 1.114 151 V CA 0.132 62.505 62.300 0.121 0.000 1.108 151 V CB -0.051 31.695 31.823 -0.129 0.000 0.798 151 V HN 0.797 nan 8.190 nan 0.000 0.471 152 R N -0.149 120.466 120.500 0.191 0.000 2.739 152 R HA 0.613 4.955 4.340 0.003 0.000 0.271 152 R C -1.741 174.661 176.300 0.169 0.000 1.010 152 R CA -0.911 55.289 56.100 0.167 0.000 0.897 152 R CB 2.370 32.731 30.300 0.103 0.000 1.236 152 R HN 0.229 nan 8.270 nan 0.000 0.466 153 L N 1.352 122.579 121.223 0.007 0.000 2.360 153 L HA 0.150 4.492 4.340 0.003 0.000 0.276 153 L C 0.237 176.912 176.870 -0.326 0.000 1.121 153 L CA 0.792 55.407 54.840 -0.376 0.000 0.845 153 L CB 0.934 42.749 42.059 -0.406 0.000 1.143 153 L HN 0.735 nan 8.230 nan 0.000 0.452 154 D N 1.954 122.093 120.400 -0.435 0.000 2.566 154 D HA 0.093 4.735 4.640 0.003 0.000 0.253 154 D C -0.236 175.798 176.300 -0.442 0.000 0.992 154 D CA 0.978 54.776 54.000 -0.337 0.000 0.940 154 D CB 0.319 40.969 40.800 -0.250 0.000 1.095 154 D HN 0.761 nan 8.370 nan 0.000 0.480 155 H N -3.088 115.574 119.070 -0.681 0.000 2.932 155 H HA 0.274 4.832 4.556 0.003 0.000 0.307 155 H C -1.448 173.445 175.328 -0.725 0.000 1.391 155 H CA -0.867 54.717 56.048 -0.773 0.000 1.130 155 H CB -0.062 29.183 29.762 -0.862 0.000 1.836 155 H HN -0.098 nan 8.280 nan 0.000 0.522 156 F N 0.338 120.201 119.950 -0.144 0.000 2.541 156 F HA 0.454 4.983 4.527 0.003 0.000 0.331 156 F C 0.544 176.254 175.800 -0.150 0.000 1.057 156 F CA -0.902 56.979 58.000 -0.199 0.000 0.975 156 F CB 1.274 40.126 39.000 -0.247 0.000 1.246 156 F HN 0.512 nan 8.300 nan 0.000 0.484 157 N N 1.106 119.736 118.700 -0.116 0.000 2.454 157 N HA 0.222 4.964 4.740 0.003 0.000 0.291 157 N C -1.823 173.553 175.510 -0.224 0.000 1.079 157 N CA -0.427 52.445 53.050 -0.297 0.000 0.893 157 N CB 1.733 39.795 38.487 -0.708 0.000 1.512 157 N HN 0.704 nan 8.380 nan 0.000 0.497 158 Q N 1.387 121.044 119.800 -0.237 0.000 2.312 158 Q HA 0.500 4.842 4.340 0.003 0.000 0.263 158 Q C -0.555 175.404 176.000 -0.068 0.000 0.995 158 Q CA -0.953 54.708 55.803 -0.237 0.000 0.853 158 Q CB 2.711 31.033 28.738 -0.694 0.000 1.300 158 Q HN 0.290 nan 8.270 nan 0.000 0.448 159 V N 1.913 121.910 119.914 0.140 0.000 2.407 159 V HA 0.512 4.634 4.120 0.003 0.000 0.278 159 V C 0.005 176.222 176.094 0.205 0.000 1.037 159 V CA -0.232 62.141 62.300 0.120 0.000 0.900 159 V CB 1.425 33.313 31.823 0.109 0.000 0.983 159 V HN 0.776 nan 8.190 nan 0.000 0.459 160 T N 6.043 120.663 114.554 0.111 0.000 2.923 160 T HA 0.477 4.829 4.350 0.003 0.000 0.311 160 T C -2.182 172.541 174.700 0.039 0.000 1.183 160 T CA -1.327 60.840 62.100 0.113 0.000 1.020 160 T CB 2.435 71.393 68.868 0.150 0.000 1.165 160 T HN 0.433 nan 8.240 nan 0.000 0.482 161 P HA 0.109 nan 4.420 nan 0.000 0.220 161 P C -0.020 177.270 177.300 -0.017 0.000 1.152 161 P CA 0.845 63.943 63.100 -0.003 0.000 0.812 161 P CB 0.263 31.955 31.700 -0.013 0.000 0.792 162 D N -0.387 120.005 120.400 -0.014 0.000 2.454 162 D HA 0.140 4.782 4.640 0.003 0.000 0.247 162 D C 1.099 177.389 176.300 -0.017 0.000 1.129 162 D CA -0.615 53.370 54.000 -0.025 0.000 0.877 162 D CB 1.361 42.147 40.800 -0.023 0.000 1.082 162 D HN -0.317 nan 8.370 nan 0.000 0.537 163 V N 5.137 125.032 119.914 -0.031 0.000 2.307 163 V HA -0.072 4.050 4.120 0.003 0.000 0.245 163 V C -0.861 175.229 176.094 -0.007 0.000 1.045 163 V CA 1.296 63.581 62.300 -0.024 0.000 1.024 163 V CB -1.073 30.729 31.823 -0.035 0.000 0.651 163 V HN 0.482 nan 8.190 nan 0.000 0.449 164 P HA -0.181 nan 4.420 nan 0.000 0.216 164 P C 1.746 179.059 177.300 0.021 0.000 1.150 164 P CA 1.472 64.577 63.100 0.008 0.000 0.837 164 P CB -0.077 31.622 31.700 -0.001 0.000 0.786 165 R N -0.306 120.203 120.500 0.015 0.000 2.073 165 R HA -0.090 4.252 4.340 0.003 0.000 0.234 165 R C 2.330 178.668 176.300 0.063 0.000 1.134 165 R CA 2.080 58.195 56.100 0.025 0.000 0.952 165 R CB -1.224 29.078 30.300 0.002 0.000 0.850 165 R HN 0.158 nan 8.270 nan 0.000 0.433 166 G N 0.415 109.253 108.800 0.063 0.000 2.403 166 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 166 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 166 G C 1.469 176.444 174.900 0.125 0.000 1.154 166 G CA 0.478 45.654 45.100 0.127 0.000 0.784 166 G HN 0.318 nan 8.290 nan 0.000 0.538 167 R N 0.731 121.263 120.500 0.053 0.000 2.073 167 R HA -0.032 4.310 4.340 0.003 0.000 0.234 167 R C 2.385 178.709 176.300 0.041 0.000 1.134 167 R CA 1.678 57.794 56.100 0.026 0.000 0.952 167 R CB -0.386 29.929 30.300 0.025 0.000 0.850 167 R HN 0.301 nan 8.270 nan 0.000 0.433 168 K N -0.187 120.252 120.400 0.064 0.000 2.057 168 K HA -0.230 4.092 4.320 0.003 0.000 0.207 168 K C 2.133 178.792 176.600 0.097 0.000 1.049 168 K CA 1.698 58.025 56.287 0.068 0.000 0.931 168 K CB -0.406 32.131 32.500 0.063 0.000 0.714 168 K HN 0.273 nan 8.250 nan 0.000 0.440 169 Y N 1.484 121.792 120.300 0.013 0.000 2.181 169 Y HA -0.191 4.361 4.550 0.003 0.000 0.288 169 Y C 1.721 177.653 175.900 0.055 0.000 1.146 169 Y CA 1.483 59.601 58.100 0.029 0.000 1.164 169 Y CB -0.386 38.084 38.460 0.016 0.000 0.982 169 Y HN -0.003 nan 8.280 nan 0.000 0.515 170 L N 0.134 121.170 121.223 -0.312 0.000 2.093 170 L HA -0.155 4.187 4.340 0.003 0.000 0.208 170 L C 2.400 179.235 176.870 -0.058 0.000 1.085 170 L CA 1.557 56.176 54.840 -0.368 0.000 0.755 170 L CB -0.545 41.273 42.059 -0.401 0.000 0.904 170 L HN 0.265 nan 8.230 nan 0.000 0.435 171 E N 0.129 120.320 120.200 -0.015 0.000 2.118 171 E HA -0.232 4.120 4.350 0.003 0.000 0.195 171 E C 1.656 178.258 176.600 0.003 0.000 0.992 171 E CA 1.336 57.748 56.400 0.021 0.000 0.804 171 E CB -0.046 29.669 29.700 0.024 0.000 0.741 171 E HN 0.454 nan 8.360 nan 0.000 0.458 172 D N 0.562 120.966 120.400 0.005 0.000 2.178 172 D HA -0.115 4.526 4.640 0.003 0.000 0.201 172 D C 1.746 178.045 176.300 -0.002 0.000 0.980 172 D CA 0.722 54.744 54.000 0.036 0.000 0.842 172 D CB -0.062 40.800 40.800 0.103 0.000 0.948 172 D HN 0.165 nan 8.370 nan 0.000 0.472 173 L N -0.586 120.592 121.223 -0.074 0.000 2.610 173 L HA 0.076 4.418 4.340 0.003 0.000 0.232 173 L C 1.445 178.222 176.870 -0.155 0.000 1.149 173 L CA 0.594 55.331 54.840 -0.170 0.000 0.872 173 L CB -0.038 41.955 42.059 -0.110 0.000 0.992 173 L HN 0.199 nan 8.230 nan 0.000 0.447 174 G N -0.956 107.780 108.800 -0.107 0.000 2.176 174 G HA2 -0.275 3.687 3.960 0.003 0.000 0.232 174 G HA3 -0.275 3.687 3.960 0.003 0.000 0.232 174 G C 0.165 174.905 174.900 -0.267 0.000 0.986 174 G CA -0.570 44.414 45.100 -0.193 0.000 0.643 174 G HN 0.155 nan 8.290 nan 0.000 0.522 175 F N 1.390 121.212 119.950 -0.214 0.000 2.471 175 F HA 0.577 5.105 4.527 0.003 0.000 0.353 175 F C 1.427 177.109 175.800 -0.196 0.000 1.113 175 F CA 0.031 57.895 58.000 -0.226 0.000 1.262 175 F CB 0.645 39.537 39.000 -0.180 0.000 1.146 175 F HN -0.030 nan 8.300 nan 0.000 0.578 176 R N 1.724 122.160 120.500 -0.106 0.000 2.494 176 R HA 0.519 4.860 4.340 0.003 0.000 0.305 176 R C -1.332 175.031 176.300 0.105 0.000 0.959 176 R CA -1.054 55.028 56.100 -0.031 0.000 0.864 176 R CB 1.738 31.989 30.300 -0.082 0.000 1.159 176 R HN 0.338 nan 8.270 nan 0.000 0.446 177 V N 2.802 122.790 119.914 0.123 0.000 2.585 177 V HA -0.032 4.090 4.120 0.003 0.000 0.296 177 V C 1.410 177.618 176.094 0.190 0.000 1.035 177 V CA 0.675 63.074 62.300 0.165 0.000 1.084 177 V CB 1.086 32.991 31.823 0.135 0.000 0.953 177 V HN 1.043 nan 8.190 nan 0.000 0.483 178 T N 1.298 115.986 114.554 0.223 0.000 3.056 178 T HA 0.293 4.645 4.350 0.003 0.000 0.241 178 T C 0.381 175.179 174.700 0.163 0.000 1.006 178 T CA -0.068 62.146 62.100 0.190 0.000 1.115 178 T CB 0.416 69.379 68.868 0.159 0.000 0.939 178 T HN 0.642 nan 8.240 nan 0.000 0.462 179 E N 1.210 121.513 120.200 0.172 0.000 2.408 179 E HA 0.553 4.904 4.350 0.003 0.000 0.275 179 E C -1.771 175.010 176.600 0.302 0.000 0.935 179 E CA -0.901 55.583 56.400 0.140 0.000 0.775 179 E CB 2.193 31.829 29.700 -0.108 0.000 1.277 179 E HN 0.498 nan 8.360 nan 0.000 0.455 180 D N -0.004 120.576 120.400 0.300 0.000 2.615 180 D HA 0.445 5.087 4.640 0.003 0.000 0.267 180 D C -1.020 175.509 176.300 0.380 0.000 1.236 180 D CA -0.607 53.638 54.000 0.409 0.000 0.839 180 D CB 0.761 41.736 40.800 0.291 0.000 1.380 180 D HN 0.346 nan 8.370 nan 0.000 0.433 181 I N 0.225 121.032 120.570 0.394 0.000 2.436 181 I HA 0.379 4.550 4.170 0.003 0.000 0.289 181 I C -0.287 176.038 176.117 0.347 0.000 1.010 181 I CA -0.492 61.013 61.300 0.340 0.000 1.098 181 I CB 1.712 39.893 38.000 0.302 0.000 1.266 181 I HN 0.214 nan 8.210 nan 0.000 0.434 182 Q N 3.773 123.757 119.800 0.308 0.000 2.544 182 Q HA 0.429 4.771 4.340 0.003 0.000 0.291 182 Q C -1.667 174.510 176.000 0.295 0.000 1.068 182 Q CA -1.018 54.968 55.803 0.305 0.000 0.785 182 Q CB 2.968 31.823 28.738 0.195 0.000 1.481 182 Q HN 0.682 nan 8.270 nan 0.000 0.430 183 D N -1.397 119.187 120.400 0.307 0.000 2.467 183 D HA 0.197 4.839 4.640 0.003 0.000 0.245 183 D C -0.182 176.236 176.300 0.196 0.000 1.038 183 D CA -0.514 53.635 54.000 0.249 0.000 1.038 183 D CB 0.606 41.580 40.800 0.289 0.000 1.278 183 D HN 0.271 nan 8.370 nan 0.000 0.564 184 D N -0.619 119.901 120.400 0.200 0.000 2.218 184 D HA -0.156 4.486 4.640 0.003 0.000 0.204 184 D C 1.294 177.672 176.300 0.129 0.000 0.976 184 D CA 0.981 55.075 54.000 0.156 0.000 0.853 184 D CB -0.030 40.866 40.800 0.160 0.000 0.939 184 D HN 0.726 nan 8.370 nan 0.000 0.481 185 E N -0.198 120.087 120.200 0.142 0.000 2.478 185 E HA -0.025 4.327 4.350 0.003 0.000 0.198 185 E C 0.898 177.544 176.600 0.077 0.000 1.046 185 E CA 0.717 57.182 56.400 0.108 0.000 0.870 185 E CB 0.021 29.793 29.700 0.121 0.000 0.818 185 E HN 0.263 nan 8.360 nan 0.000 0.527 186 G N 0.602 109.450 108.800 0.081 0.000 2.144 186 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 186 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 186 G C 0.212 175.117 174.900 0.009 0.000 0.988 186 G CA 0.280 45.410 45.100 0.050 0.000 0.659 186 G HN 0.272 nan 8.290 nan 0.000 0.522 187 T N 1.966 116.511 114.554 -0.016 0.000 2.869 187 T HA 0.530 4.882 4.350 0.003 0.000 0.295 187 T C 0.423 174.995 174.700 -0.213 0.000 0.987 187 T CA 0.642 62.630 62.100 -0.186 0.000 1.109 187 T CB 1.393 70.041 68.868 -0.366 0.000 0.932 187 T HN 0.208 nan 8.240 nan 0.000 0.518 188 T N 3.458 117.874 114.554 -0.230 0.000 2.767 188 T HA 0.316 4.668 4.350 0.003 0.000 0.284 188 T C 0.107 174.657 174.700 -0.250 0.000 0.973 188 T CA -0.428 61.603 62.100 -0.115 0.000 0.996 188 T CB 0.675 69.532 68.868 -0.019 0.000 0.927 188 T HN 0.566 nan 8.240 nan 0.000 0.456 189 Y N 1.308 121.633 120.300 0.042 0.000 2.524 189 Y HA 0.581 5.133 4.550 0.003 0.000 0.270 189 Y C 1.192 177.105 175.900 0.022 0.000 1.094 189 Y CA -0.200 57.915 58.100 0.026 0.000 1.276 189 Y CB 0.658 39.130 38.460 0.020 0.000 1.130 189 Y HN 0.764 nan 8.280 nan 0.000 0.536 190 A N -0.216 122.717 122.820 0.187 0.000 2.605 190 A HA 0.845 5.167 4.320 0.003 0.000 0.294 190 A C -1.662 175.974 177.584 0.085 0.000 1.062 190 A CA -0.183 51.864 52.037 0.017 0.000 0.682 190 A CB 0.591 19.570 19.000 -0.036 0.000 1.278 190 A HN 0.162 nan 8.150 nan 0.000 0.410 191 A N 0.840 123.567 122.820 -0.154 0.000 2.520 191 A HA 0.735 5.057 4.320 0.003 0.000 0.298 191 A C -1.537 175.962 177.584 -0.142 0.000 1.051 191 A CA -0.306 51.781 52.037 0.085 0.000 0.690 191 A CB 1.028 20.069 19.000 0.067 0.000 1.281 191 A HN 0.935 nan 8.150 nan 0.000 0.402 192 W N 1.980 123.239 121.300 -0.069 0.000 2.529 192 W HA 0.665 5.327 4.660 0.003 0.000 0.321 192 W C -0.705 175.812 176.519 -0.004 0.000 1.047 192 W CA -0.382 56.883 57.345 -0.132 0.000 1.216 192 W CB 2.103 31.386 29.460 -0.297 0.000 1.357 192 W HN 0.593 nan 8.180 nan 0.000 0.489 193 M N 2.831 122.571 119.600 0.234 0.000 2.433 193 M HA 0.253 4.734 4.480 0.003 0.000 0.290 193 M C -0.880 175.662 176.300 0.404 0.000 1.173 193 M CA -0.745 54.710 55.300 0.259 0.000 0.905 193 M CB 3.065 35.740 32.600 0.125 0.000 1.692 193 M HN 0.490 nan 8.290 nan 0.000 0.462 194 H N -0.072 119.164 119.070 0.278 0.000 2.821 194 H HA 0.667 5.224 4.556 0.003 0.000 0.373 194 H C -0.571 174.748 175.328 -0.016 0.000 1.165 194 H CA -0.912 55.248 56.048 0.186 0.000 1.154 194 H CB 1.719 31.527 29.762 0.077 0.000 1.765 194 H HN 0.527 nan 8.280 nan 0.000 0.549 195 R N 1.180 121.551 120.500 -0.215 0.000 2.194 195 R HA 0.045 4.386 4.340 0.003 0.000 0.194 195 R C 1.278 177.594 176.300 0.027 0.000 0.985 195 R CA 1.076 56.972 56.100 -0.339 0.000 1.104 195 R CB -0.082 29.912 30.300 -0.511 0.000 1.092 195 R HN 0.813 nan 8.270 nan 0.000 0.555 196 K N -0.302 120.181 120.400 0.139 0.000 2.444 196 K HA 0.155 4.477 4.320 0.003 0.000 0.193 196 K C 0.635 177.296 176.600 0.101 0.000 1.024 196 K CA 0.942 57.288 56.287 0.099 0.000 1.077 196 K CB 0.522 33.055 32.500 0.055 0.000 0.833 196 K HN 0.149 nan 8.250 nan 0.000 0.517 197 G N 1.367 110.225 108.800 0.097 0.000 2.144 197 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 197 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 197 G C 0.191 174.918 174.900 -0.289 0.000 0.988 197 G CA 0.278 45.236 45.100 -0.236 0.000 0.659 197 G HN 0.608 nan 8.290 nan 0.000 0.522 198 T N -3.285 111.156 114.554 -0.189 0.000 2.893 198 T HA 0.662 5.014 4.350 0.003 0.000 0.279 198 T C 1.493 176.059 174.700 -0.222 0.000 0.991 198 T CA 0.254 62.268 62.100 -0.143 0.000 0.950 198 T CB 1.646 70.522 68.868 0.014 0.000 1.223 198 T HN 0.491 nan 8.240 nan 0.000 0.585 199 V N 1.360 121.190 119.914 -0.141 0.000 2.490 199 V HA 0.066 4.188 4.120 0.003 0.000 0.250 199 V C 0.921 177.146 176.094 0.219 0.000 1.061 199 V CA 1.835 64.064 62.300 -0.119 0.000 1.064 199 V CB -1.449 30.267 31.823 -0.178 0.000 0.670 199 V HN 1.090 nan 8.190 nan 0.000 0.461 200 H N -3.232 115.848 119.070 0.016 0.000 3.068 200 H HA 0.369 4.927 4.556 0.003 0.000 0.342 200 H C -0.570 174.795 175.328 0.062 0.000 1.284 200 H CA -1.067 55.033 56.048 0.087 0.000 1.181 200 H CB 0.871 30.665 29.762 0.053 0.000 1.898 200 H HN -0.065 nan 8.280 nan 0.000 0.540 201 D N 0.212 120.732 120.400 0.199 0.000 2.431 201 D HA 0.048 4.690 4.640 0.003 0.000 0.227 201 D C 0.104 176.453 176.300 0.083 0.000 1.030 201 D CA 0.843 54.906 54.000 0.104 0.000 0.897 201 D CB 1.401 42.387 40.800 0.310 0.000 1.058 201 D HN 0.466 nan 8.370 nan 0.000 0.500 202 T N -0.484 114.164 114.554 0.157 0.000 2.883 202 T HA 0.660 5.012 4.350 0.003 0.000 0.296 202 T C -1.832 172.862 174.700 -0.011 0.000 1.117 202 T CA -0.555 61.576 62.100 0.053 0.000 1.006 202 T CB 2.102 70.994 68.868 0.041 0.000 1.191 202 T HN -0.001 nan 8.240 nan 0.000 0.508 203 A N 2.134 124.875 122.820 -0.132 0.000 2.539 203 A HA 0.824 5.145 4.320 0.003 0.000 0.296 203 A C -1.768 175.592 177.584 -0.372 0.000 1.073 203 A CA -0.661 51.156 52.037 -0.366 0.000 0.700 203 A CB 1.284 19.854 19.000 -0.716 0.000 1.296 203 A HN 0.758 nan 8.150 nan 0.000 0.405 204 L N 1.615 122.596 121.223 -0.403 0.000 2.305 204 L HA 0.512 4.854 4.340 0.003 0.000 0.284 204 L C -0.371 176.306 176.870 -0.322 0.000 1.013 204 L CA -0.380 54.287 54.840 -0.288 0.000 0.819 204 L CB 1.965 43.917 42.059 -0.179 0.000 1.227 204 L HN 0.720 nan 8.230 nan 0.000 0.417 205 T N 1.654 116.062 114.554 -0.244 0.000 2.771 205 T HA 0.356 4.708 4.350 0.003 0.000 0.281 205 T C 0.514 175.183 174.700 -0.052 0.000 0.982 205 T CA -0.523 61.472 62.100 -0.176 0.000 0.978 205 T CB 1.575 70.298 68.868 -0.242 0.000 0.930 205 T HN 0.716 nan 8.240 nan 0.000 0.447 206 G N 1.682 110.483 108.800 0.002 0.000 2.334 206 G HA2 0.517 4.479 3.960 0.003 0.000 0.261 206 G HA3 0.517 4.479 3.960 0.003 0.000 0.261 206 G C 0.297 175.227 174.900 0.049 0.000 1.257 206 G CA 0.049 45.163 45.100 0.022 0.000 0.935 206 G HN 1.021 nan 8.290 nan 0.000 0.480 207 G N 1.895 110.716 108.800 0.036 0.000 2.341 207 G HA2 0.312 4.274 3.960 0.003 0.000 0.299 207 G HA3 0.312 4.274 3.960 0.003 0.000 0.299 207 G C -1.025 173.891 174.900 0.026 0.000 1.274 207 G CA -1.088 44.038 45.100 0.042 0.000 0.853 207 G HN 0.594 nan 8.290 nan 0.000 0.493 208 N N 0.529 119.241 118.700 0.019 0.000 2.475 208 N HA 0.545 5.286 4.740 0.003 0.000 0.267 208 N C 0.376 175.881 175.510 -0.008 0.000 1.169 208 N CA 0.891 53.940 53.050 -0.001 0.000 0.947 208 N CB 1.430 39.913 38.487 -0.007 0.000 1.061 208 N HN 1.095 nan 8.380 nan 0.000 0.466 209 G N 1.138 109.920 108.800 -0.030 0.000 2.645 209 G HA2 0.469 4.430 3.960 0.003 0.000 0.292 209 G HA3 0.469 4.430 3.960 0.003 0.000 0.292 209 G C -3.211 171.600 174.900 -0.148 0.000 1.415 209 G CA -0.912 44.148 45.100 -0.067 0.000 0.785 209 G HN 0.266 nan 8.290 nan 0.000 0.483 210 P HA 0.386 nan 4.420 nan 0.000 0.282 210 P C -0.799 176.262 177.300 -0.397 0.000 1.262 210 P CA -0.037 62.695 63.100 -0.612 0.000 0.773 210 P CB 1.176 32.090 31.700 -1.309 0.000 0.879 211 R N 1.942 122.382 120.500 -0.099 0.000 2.725 211 R HA 0.519 4.861 4.340 0.003 0.000 0.277 211 R C -0.813 175.631 176.300 0.240 0.000 0.987 211 R CA -1.279 54.831 56.100 0.017 0.000 0.901 211 R CB 1.859 32.158 30.300 -0.002 0.000 1.207 211 R HN 0.340 nan 8.270 nan 0.000 0.463 212 L N 3.153 124.474 121.223 0.165 0.000 2.281 212 L HA 0.189 4.531 4.340 0.003 0.000 0.285 212 L C 1.175 178.071 176.870 0.043 0.000 1.074 212 L CA 0.254 55.173 54.840 0.132 0.000 0.817 212 L CB 0.480 42.568 42.059 0.048 0.000 1.168 212 L HN 0.636 nan 8.230 nan 0.000 0.434 213 H N 5.100 124.130 119.070 -0.066 0.000 2.307 213 H HA 0.045 4.603 4.556 0.003 0.000 0.303 213 H C -0.312 175.037 175.328 0.035 0.000 1.073 213 H CA 1.719 57.702 56.048 -0.108 0.000 1.338 213 H CB 0.411 30.036 29.762 -0.227 0.000 1.389 213 H HN 0.805 nan 8.280 nan 0.000 0.503 214 H N -2.895 116.277 119.070 0.171 0.000 2.967 214 H HA 0.371 4.929 4.556 0.003 0.000 0.318 214 H C -1.506 173.919 175.328 0.162 0.000 1.375 214 H CA -0.795 55.363 56.048 0.183 0.000 1.132 214 H CB 0.892 30.856 29.762 0.335 0.000 1.848 214 H HN -0.063 nan 8.280 nan 0.000 0.524 215 V N 0.556 120.643 119.914 0.288 0.000 2.513 215 V HA 0.690 4.811 4.120 0.003 0.000 0.299 215 V C 0.206 176.334 176.094 0.057 0.000 1.035 215 V CA -0.392 61.985 62.300 0.130 0.000 0.889 215 V CB 1.129 33.033 31.823 0.135 0.000 0.988 215 V HN 1.001 nan 8.190 nan 0.000 0.440 216 A N 4.156 126.765 122.820 -0.351 0.000 2.342 216 A HA 0.918 5.240 4.320 0.003 0.000 0.323 216 A C -1.209 176.041 177.584 -0.558 0.000 1.125 216 A CA -0.352 51.423 52.037 -0.436 0.000 0.785 216 A CB 0.814 19.167 19.000 -1.079 0.000 1.221 216 A HN 0.604 nan 8.150 nan 0.000 0.463 217 F N 0.850 120.742 119.950 -0.097 0.000 2.507 217 F HA 0.560 5.089 4.527 0.003 0.000 0.327 217 F C 0.851 176.674 175.800 0.038 0.000 1.068 217 F CA -0.084 57.895 58.000 -0.035 0.000 0.965 217 F CB 2.497 41.501 39.000 0.006 0.000 1.192 217 F HN 0.519 nan 8.300 nan 0.000 0.476 218 S N -0.043 115.800 115.700 0.237 0.000 2.687 218 S HA 0.703 5.175 4.470 0.003 0.000 0.283 218 S C -0.151 174.528 174.600 0.131 0.000 1.170 218 S CA -0.798 57.535 58.200 0.223 0.000 1.008 218 S CB 1.610 64.936 63.200 0.210 0.000 1.026 218 S HN 0.697 nan 8.310 nan 0.000 0.541 219 T N -1.669 112.938 114.554 0.088 0.000 2.926 219 T HA 0.470 4.822 4.350 0.003 0.000 0.289 219 T C 0.505 175.213 174.700 0.013 0.000 1.054 219 T CA -0.742 61.350 62.100 -0.014 0.000 1.015 219 T CB 0.750 69.605 68.868 -0.021 0.000 1.167 219 T HN 0.543 nan 8.240 nan 0.000 0.526 220 H N 0.462 119.584 119.070 0.087 0.000 2.326 220 H HA 0.257 4.814 4.556 0.003 0.000 0.301 220 H C 0.581 175.909 175.328 0.000 0.000 1.081 220 H CA 1.157 57.258 56.048 0.089 0.000 1.334 220 H CB 0.369 30.221 29.762 0.149 0.000 1.385 220 H HN 0.657 nan 8.280 nan 0.000 0.504 221 E N -0.337 119.868 120.200 0.008 0.000 2.433 221 E HA 0.218 4.570 4.350 0.003 0.000 0.273 221 E C 0.527 176.957 176.600 -0.282 0.000 0.950 221 E CA -0.701 55.599 56.400 -0.167 0.000 0.796 221 E CB 2.203 31.747 29.700 -0.260 0.000 1.330 221 E HN -0.027 nan 8.360 nan 0.000 0.455 222 K N 0.290 120.511 120.400 -0.298 0.000 2.097 222 K HA -0.178 4.144 4.320 0.003 0.000 0.206 222 K C 1.928 178.369 176.600 -0.265 0.000 1.049 222 K CA 1.769 57.797 56.287 -0.432 0.000 0.933 222 K CB -0.296 31.714 32.500 -0.816 0.000 0.717 222 K HN 0.512 nan 8.250 nan 0.000 0.442 223 H N 0.048 119.061 119.070 -0.095 0.000 2.456 223 H HA -0.019 4.538 4.556 0.003 0.000 0.296 223 H C 1.222 176.555 175.328 0.009 0.000 1.079 223 H CA 1.720 57.748 56.048 -0.032 0.000 1.322 223 H CB -0.586 29.165 29.762 -0.018 0.000 1.388 223 H HN 0.245 nan 8.280 nan 0.000 0.538 224 N N 0.529 119.055 118.700 -0.290 0.000 2.166 224 N HA -0.054 4.688 4.740 0.003 0.000 0.186 224 N C 1.516 177.010 175.510 -0.027 0.000 1.019 224 N CA 1.594 54.580 53.050 -0.107 0.000 0.856 224 N CB -0.044 38.345 38.487 -0.163 0.000 0.993 224 N HN 0.365 nan 8.380 nan 0.000 0.426 225 I N 0.560 121.144 120.570 0.023 0.000 2.252 225 I HA -0.177 3.995 4.170 0.003 0.000 0.245 225 I C 1.531 177.712 176.117 0.106 0.000 1.102 225 I CA 0.653 62.011 61.300 0.096 0.000 1.385 225 I CB -0.183 37.955 38.000 0.230 0.000 1.064 225 I HN 0.132 nan 8.210 nan 0.000 0.414 226 I N 0.726 121.381 120.570 0.142 0.000 2.286 226 I HA -0.281 3.891 4.170 0.003 0.000 0.248 226 I C 2.588 178.745 176.117 0.066 0.000 1.115 226 I CA 1.525 62.897 61.300 0.120 0.000 1.392 226 I CB -1.416 36.660 38.000 0.128 0.000 1.065 226 I HN 0.340 nan 8.210 nan 0.000 0.418 227 Q N 1.528 121.363 119.800 0.057 0.000 2.124 227 Q HA -0.146 4.196 4.340 0.003 0.000 0.202 227 Q C 2.122 178.117 176.000 -0.008 0.000 0.977 227 Q CA 1.675 57.493 55.803 0.025 0.000 0.850 227 Q CB -0.423 28.331 28.738 0.027 0.000 0.901 227 Q HN 0.551 nan 8.270 nan 0.000 0.429 228 I N -0.515 120.044 120.570 -0.019 0.000 2.226 228 I HA -0.342 3.830 4.170 0.003 0.000 0.245 228 I C 2.210 178.311 176.117 -0.027 0.000 1.100 228 I CA 0.875 62.146 61.300 -0.048 0.000 1.374 228 I CB -0.381 37.584 38.000 -0.059 0.000 1.057 228 I HN 0.318 nan 8.210 nan 0.000 0.413 229 C N 0.643 119.943 119.300 0.000 0.000 2.432 229 C HA -0.178 4.284 4.460 0.003 0.000 0.277 229 C C 2.468 177.462 174.990 0.007 0.000 1.249 229 C CA 0.751 59.775 59.018 0.010 0.000 1.725 229 C CB -1.028 26.726 27.740 0.023 0.000 2.028 229 C HN 0.523 nan 8.230 nan 0.000 0.477 230 D N 0.500 120.905 120.400 0.009 0.000 2.144 230 D HA -0.140 4.502 4.640 0.003 0.000 0.199 230 D C 2.144 178.441 176.300 -0.005 0.000 0.984 230 D CA 1.191 55.195 54.000 0.006 0.000 0.834 230 D CB -0.445 40.361 40.800 0.010 0.000 0.955 230 D HN 0.553 nan 8.370 nan 0.000 0.465 231 K N 0.065 120.454 120.400 -0.018 0.000 2.057 231 K HA -0.034 4.288 4.320 0.003 0.000 0.206 231 K C 2.204 178.789 176.600 -0.026 0.000 1.050 231 K CA 0.670 56.939 56.287 -0.030 0.000 0.935 231 K CB -0.002 32.465 32.500 -0.055 0.000 0.715 231 K HN 0.031 nan 8.250 nan 0.000 0.439 232 M N -0.087 119.501 119.600 -0.021 0.000 2.159 232 M HA -0.098 4.384 4.480 0.003 0.000 0.263 232 M C 2.198 178.502 176.300 0.005 0.000 1.063 232 M CA 1.703 57.000 55.300 -0.005 0.000 1.110 232 M CB -0.405 32.201 32.600 0.010 0.000 1.374 232 M HN 0.389 nan 8.290 nan 0.000 0.411 233 G N 0.055 108.858 108.800 0.005 0.000 2.421 233 G HA2 -0.168 3.793 3.960 0.003 0.000 0.216 233 G HA3 -0.168 3.793 3.960 0.003 0.000 0.216 233 G C 1.617 176.518 174.900 0.002 0.000 1.171 233 G CA 0.995 46.099 45.100 0.006 0.000 0.775 233 G HN 0.544 nan 8.290 nan 0.000 0.543 234 A N 0.383 123.201 122.820 -0.002 0.000 1.933 234 A HA 0.149 4.471 4.320 0.003 0.000 0.218 234 A C 2.268 179.849 177.584 -0.004 0.000 1.175 234 A CA 1.021 53.055 52.037 -0.005 0.000 0.628 234 A CB -0.307 18.688 19.000 -0.008 0.000 0.814 234 A HN 0.359 nan 8.150 nan 0.000 0.444 235 L N -1.520 119.699 121.223 -0.005 0.000 2.599 235 L HA 0.072 4.414 4.340 0.003 0.000 0.230 235 L C 0.440 177.312 176.870 0.004 0.000 1.141 235 L CA -0.211 54.627 54.840 -0.003 0.000 0.877 235 L CB -0.097 41.958 42.059 -0.006 0.000 1.009 235 L HN 0.287 nan 8.230 nan 0.000 0.447 236 R N 1.073 121.576 120.500 0.005 0.000 3.422 236 R HA -0.175 4.167 4.340 0.003 0.000 0.267 236 R C 0.340 176.647 176.300 0.012 0.000 1.074 236 R CA 0.955 57.060 56.100 0.008 0.000 0.718 236 R CB -2.200 28.103 30.300 0.005 0.000 1.157 236 R HN 0.594 nan 8.270 nan 0.000 0.440 237 I N -2.932 117.649 120.570 0.019 0.000 3.569 237 I HA 0.162 4.334 4.170 0.003 0.000 0.334 237 I C 1.406 177.543 176.117 0.034 0.000 1.570 237 I CA 0.063 61.380 61.300 0.029 0.000 1.082 237 I CB 0.917 38.945 38.000 0.046 0.000 1.323 237 I HN 0.030 nan 8.210 nan 0.000 0.489 238 S N 0.575 116.290 115.700 0.026 0.000 2.474 238 S HA -0.206 4.266 4.470 0.003 0.000 0.235 238 S C 1.548 176.167 174.600 0.031 0.000 0.997 238 S CA 1.198 59.416 58.200 0.029 0.000 0.949 238 S CB -0.568 62.645 63.200 0.021 0.000 0.766 238 S HN 0.721 nan 8.310 nan 0.000 0.517 239 D N 1.643 122.058 120.400 0.025 0.000 2.309 239 D HA -0.151 4.490 4.640 0.003 0.000 0.212 239 D C 1.525 177.841 176.300 0.027 0.000 0.968 239 D CA 0.561 54.574 54.000 0.022 0.000 0.882 239 D CB -0.350 40.457 40.800 0.011 0.000 0.918 239 D HN 0.313 nan 8.370 nan 0.000 0.503 240 R N 0.209 120.731 120.500 0.037 0.000 2.317 240 R HA 0.287 4.629 4.340 0.003 0.000 0.208 240 R C 0.578 176.928 176.300 0.084 0.000 0.914 240 R CA -0.286 55.842 56.100 0.047 0.000 1.060 240 R CB -0.097 30.236 30.300 0.055 0.000 1.015 240 R HN 0.325 nan 8.270 nan 0.000 0.498 241 I N 1.594 122.211 120.570 0.078 0.000 2.379 241 I HA 0.018 4.190 4.170 0.003 0.000 0.290 241 I C 1.667 177.842 176.117 0.097 0.000 1.063 241 I CA 0.090 61.445 61.300 0.092 0.000 1.351 241 I CB 1.087 39.126 38.000 0.065 0.000 1.410 241 I HN 0.113 nan 8.210 nan 0.000 0.505 242 E N 6.824 127.110 120.200 0.144 0.000 2.075 242 E HA 0.077 4.429 4.350 0.003 0.000 0.190 242 E C 0.679 177.369 176.600 0.149 0.000 0.969 242 E CA 0.323 56.811 56.400 0.147 0.000 0.815 242 E CB 0.651 30.464 29.700 0.188 0.000 0.776 242 E HN 0.576 nan 8.360 nan 0.000 0.457 243 R N -1.052 119.573 120.500 0.208 0.000 2.561 243 R HA 0.434 4.776 4.340 0.003 0.000 0.266 243 R C -0.886 175.535 176.300 0.201 0.000 1.091 243 R CA 0.324 56.533 56.100 0.182 0.000 0.927 243 R CB 1.608 31.997 30.300 0.149 0.000 1.240 243 R HN 0.293 nan 8.270 nan 0.000 0.449 244 G N 3.154 111.976 108.800 0.037 0.000 2.466 244 G HA2 -0.105 3.857 3.960 0.003 0.000 0.316 244 G HA3 -0.105 3.857 3.960 0.003 0.000 0.316 244 G C -2.795 172.012 174.900 -0.154 0.000 1.270 244 G CA -0.621 44.351 45.100 -0.213 0.000 0.982 244 G HN 0.562 nan 8.290 nan 0.000 0.506 245 P HA 0.581 nan 4.420 nan 0.000 0.274 245 P C 0.384 177.195 177.300 -0.815 0.000 1.231 245 P CA 0.780 63.523 63.100 -0.595 0.000 0.790 245 P CB 1.426 32.899 31.700 -0.378 0.000 0.951 246 G N 0.487 108.263 108.800 -1.708 0.000 2.687 246 G HA2 0.550 4.512 3.960 0.003 0.000 0.291 246 G HA3 0.550 4.512 3.960 0.003 0.000 0.291 246 G C -1.533 172.265 174.900 -1.836 0.000 1.420 246 G CA -0.817 43.248 45.100 -1.724 0.000 0.796 246 G HN 0.565 nan 8.290 nan 0.000 0.485 247 R N 0.179 119.685 120.500 -1.657 0.000 2.294 247 R HA 0.460 4.802 4.340 0.003 0.000 0.319 247 R C -0.439 175.675 176.300 -0.310 0.000 0.984 247 R CA -0.593 55.047 56.100 -0.767 0.000 0.861 247 R CB 0.059 29.968 30.300 -0.652 0.000 1.104 247 R HN 0.537 nan 8.270 nan 0.000 0.451 248 H N 2.292 121.328 119.070 -0.056 0.000 2.707 248 H HA 0.144 4.702 4.556 0.003 0.000 0.359 248 H C 0.994 176.170 175.328 -0.254 0.000 1.113 248 H CA 0.859 56.795 56.048 -0.186 0.000 1.422 248 H CB 1.656 31.288 29.762 -0.216 0.000 1.443 248 H HN 0.896 nan 8.280 nan 0.000 0.591 249 G N 2.356 111.031 108.800 -0.207 0.000 2.547 249 G HA2 -0.107 3.855 3.960 0.003 0.000 0.214 249 G HA3 -0.107 3.855 3.960 0.003 0.000 0.214 249 G C 0.188 174.742 174.900 -0.576 0.000 1.254 249 G CA 0.050 44.882 45.100 -0.447 0.000 0.817 249 G HN 0.459 nan 8.290 nan 0.000 0.551 250 V N 2.064 121.366 119.914 -1.020 0.000 2.509 250 V HA 0.262 4.384 4.120 0.003 0.000 0.297 250 V C 1.382 177.111 176.094 -0.608 0.000 1.014 250 V CA 1.546 63.316 62.300 -0.884 0.000 1.127 250 V CB 0.271 31.227 31.823 -1.446 0.000 0.925 250 V HN 1.364 nan 8.190 nan 0.000 0.480 251 S N 3.184 118.688 115.700 -0.327 0.000 1.762 251 S HA -0.292 4.180 4.470 0.003 0.000 0.244 251 S C 0.977 175.604 174.600 0.045 0.000 0.965 251 S CA 1.214 59.327 58.200 -0.145 0.000 1.348 251 S CB -1.763 61.363 63.200 -0.123 0.000 1.653 251 S HN 1.928 nan 8.310 nan 0.000 0.536 252 N N 1.193 119.886 118.700 -0.011 0.000 2.753 252 N HA -0.159 4.583 4.740 0.003 0.000 0.251 252 N C -0.068 175.426 175.510 -0.026 0.000 1.097 252 N CA 2.065 55.089 53.050 -0.043 0.000 0.786 252 N CB -1.631 36.860 38.487 0.006 0.000 1.137 252 N HN 1.892 nan 8.380 nan 0.000 0.566 253 A N -0.167 122.635 122.820 -0.030 0.000 2.316 253 A HA 0.547 4.868 4.320 0.003 0.000 0.284 253 A C -0.045 177.519 177.584 -0.033 0.000 1.115 253 A CA -0.441 51.493 52.037 -0.172 0.000 0.812 253 A CB 0.223 18.759 19.000 -0.773 0.000 1.064 253 A HN 0.321 nan 8.150 nan 0.000 0.489 254 F N 2.462 122.302 119.950 -0.183 0.000 2.412 254 F HA 0.517 5.046 4.527 0.003 0.000 0.348 254 F C -0.142 175.568 175.800 -0.150 0.000 1.102 254 F CA 0.414 58.308 58.000 -0.177 0.000 1.196 254 F CB 0.481 39.414 39.000 -0.111 0.000 1.144 254 F HN 0.608 nan 8.300 nan 0.000 0.541 255 Y N 4.683 124.558 120.300 -0.707 0.000 2.615 255 Y HA 0.790 5.342 4.550 0.003 0.000 0.341 255 Y C -2.351 173.215 175.900 -0.557 0.000 1.089 255 Y CA -1.907 55.879 58.100 -0.523 0.000 1.049 255 Y CB 1.263 39.317 38.460 -0.678 0.000 1.296 255 Y HN 0.668 nan 8.280 nan 0.000 0.470 256 L N 2.006 123.070 121.223 -0.265 0.000 2.549 256 L HA 0.598 4.940 4.340 0.003 0.000 0.259 256 L C -2.450 174.297 176.870 -0.205 0.000 0.934 256 L CA -0.917 53.801 54.840 -0.204 0.000 0.865 256 L CB 2.024 44.004 42.059 -0.132 0.000 1.352 256 L HN 0.711 nan 8.230 nan 0.000 0.410 257 Y N 5.386 125.798 120.300 0.187 0.000 2.341 257 Y HA 0.748 5.300 4.550 0.003 0.000 0.338 257 Y C 0.238 176.233 175.900 0.159 0.000 0.965 257 Y CA -0.623 57.599 58.100 0.203 0.000 1.108 257 Y CB 1.619 40.259 38.460 0.300 0.000 1.180 257 Y HN 0.599 nan 8.280 nan 0.000 0.458 258 I N 0.829 121.577 120.570 0.297 0.000 3.002 258 I HA 0.736 4.907 4.170 0.003 0.000 0.310 258 I C -1.614 174.632 176.117 0.216 0.000 1.087 258 I CA -1.377 60.067 61.300 0.240 0.000 1.017 258 I CB 2.562 40.707 38.000 0.242 0.000 1.226 258 I HN 0.407 nan 8.210 nan 0.000 0.443 259 L N 3.061 124.353 121.223 0.116 0.000 2.333 259 L HA 0.428 4.770 4.340 0.003 0.000 0.280 259 L C -0.451 176.206 176.870 -0.355 0.000 1.004 259 L CA -0.793 54.025 54.840 -0.038 0.000 0.820 259 L CB 1.554 43.582 42.059 -0.051 0.000 1.247 259 L HN 0.705 nan 8.230 nan 0.000 0.416 260 D N 3.709 123.786 120.400 -0.538 0.000 2.414 260 D HA 0.153 4.795 4.640 0.003 0.000 0.251 260 D C -2.020 173.879 176.300 -0.668 0.000 1.252 260 D CA -1.855 51.429 54.000 -1.192 0.000 0.999 260 D CB 0.569 40.944 40.800 -0.709 0.000 1.093 260 D HN 0.147 nan 8.370 nan 0.000 0.515 261 P HA -0.054 nan 4.420 nan 0.000 0.221 261 P C 0.197 177.363 177.300 -0.223 0.000 1.145 261 P CA 1.115 64.038 63.100 -0.295 0.000 0.795 261 P CB 0.149 31.738 31.700 -0.185 0.000 0.775 262 D N -1.679 118.568 120.400 -0.254 0.000 2.368 262 D HA 0.082 4.724 4.640 0.003 0.000 0.218 262 D C 0.083 176.139 176.300 -0.406 0.000 1.112 262 D CA -0.014 53.794 54.000 -0.319 0.000 0.834 262 D CB -0.370 40.192 40.800 -0.396 0.000 0.953 262 D HN -0.013 nan 8.370 nan 0.000 0.505 263 N N 0.638 119.155 118.700 -0.306 0.000 2.850 263 N HA -0.162 4.580 4.740 0.003 0.000 0.249 263 N C -0.546 174.861 175.510 -0.172 0.000 1.060 263 N CA 0.476 53.393 53.050 -0.221 0.000 0.825 263 N CB -1.265 37.117 38.487 -0.176 0.000 1.132 263 N HN 0.385 nan 8.380 nan 0.000 0.564 264 H N 0.695 119.732 119.070 -0.055 0.000 2.886 264 H HA 0.119 4.676 4.556 0.003 0.000 0.329 264 H C 1.082 176.431 175.328 0.035 0.000 1.044 264 H CA 0.251 56.301 56.048 0.004 0.000 1.456 264 H CB 0.494 30.300 29.762 0.074 0.000 1.464 264 H HN 0.211 nan 8.280 nan 0.000 0.573 265 R N 3.766 124.377 120.500 0.184 0.000 2.254 265 R HA 0.239 4.581 4.340 0.003 0.000 0.318 265 R C -0.770 175.723 176.300 0.322 0.000 1.031 265 R CA -0.634 55.583 56.100 0.195 0.000 0.905 265 R CB 0.299 30.653 30.300 0.091 0.000 1.050 265 R HN 0.400 nan 8.270 nan 0.000 0.456 266 I N 3.693 124.472 120.570 0.348 0.000 2.378 266 I HA 0.254 4.425 4.170 0.003 0.000 0.291 266 I C 0.073 176.374 176.117 0.306 0.000 0.992 266 I CA -0.536 60.992 61.300 0.379 0.000 1.154 266 I CB 1.531 39.788 38.000 0.429 0.000 1.315 266 I HN 0.722 nan 8.210 nan 0.000 0.448 267 E N 6.285 126.626 120.200 0.235 0.000 2.216 267 E HA 0.477 4.829 4.350 0.003 0.000 0.279 267 E C -1.201 175.451 176.600 0.088 0.000 0.997 267 E CA -0.651 55.752 56.400 0.005 0.000 0.817 267 E CB 1.426 31.029 29.700 -0.161 0.000 1.096 267 E HN 0.316 nan 8.360 nan 0.000 0.393 268 I N 4.335 124.935 120.570 0.051 0.000 2.441 268 I HA 0.342 4.513 4.170 0.003 0.000 0.295 268 I C -0.753 175.481 176.117 0.195 0.000 0.994 268 I CA -0.676 60.704 61.300 0.133 0.000 1.144 268 I CB 0.811 38.858 38.000 0.078 0.000 1.314 268 I HN 0.605 nan 8.210 nan 0.000 0.445 269 Y N 3.854 124.208 120.300 0.090 0.000 2.513 269 Y HA 0.579 5.131 4.550 0.003 0.000 0.340 269 Y C -0.753 175.241 175.900 0.156 0.000 1.055 269 Y CA -0.313 57.875 58.100 0.147 0.000 1.020 269 Y CB 2.138 40.712 38.460 0.190 0.000 1.301 269 Y HN 0.664 nan 8.280 nan 0.000 0.453 270 T N 4.706 119.221 114.554 -0.064 0.000 2.932 270 T HA 0.326 4.678 4.350 0.003 0.000 0.318 270 T C -1.514 173.110 174.700 -0.127 0.000 1.265 270 T CA -0.246 61.840 62.100 -0.023 0.000 1.036 270 T CB 1.374 70.279 68.868 0.062 0.000 1.209 270 T HN 0.822 nan 8.240 nan 0.000 0.484 271 Q N 1.466 121.241 119.800 -0.042 0.000 2.464 271 Q HA -0.133 4.209 4.340 0.003 0.000 0.286 271 Q C -0.461 175.522 176.000 -0.028 0.000 1.343 271 Q CA 0.936 56.736 55.803 -0.005 0.000 0.772 271 Q CB -1.198 27.549 28.738 0.016 0.000 1.160 271 Q HN 0.868 nan 8.270 nan 0.000 0.422 272 D N -0.156 120.209 120.400 -0.060 0.000 2.376 272 D HA 0.296 4.937 4.640 0.003 0.000 0.268 272 D C 0.353 176.694 176.300 0.070 0.000 1.252 272 D CA 0.106 54.096 54.000 -0.017 0.000 1.041 272 D CB 0.262 41.040 40.800 -0.036 0.000 1.109 272 D HN 0.270 nan 8.370 nan 0.000 0.552 273 Y N -3.711 116.626 120.300 0.061 0.000 2.659 273 Y HA 0.506 5.058 4.550 0.003 0.000 0.333 273 Y C -0.705 175.250 175.900 0.092 0.000 1.064 273 Y CA -1.978 56.166 58.100 0.074 0.000 1.141 273 Y CB 0.413 38.899 38.460 0.043 0.000 1.316 273 Y HN 0.404 nan 8.280 nan 0.000 0.509 274 Y N 1.522 121.936 120.300 0.190 0.000 2.335 274 Y HA 0.378 4.930 4.550 0.003 0.000 0.331 274 Y C 0.757 176.708 175.900 0.086 0.000 1.094 274 Y CA 0.444 58.588 58.100 0.074 0.000 1.253 274 Y CB 1.349 39.853 38.460 0.073 0.000 1.203 274 Y HN 0.856 nan 8.280 nan 0.000 0.508 275 T N 0.332 114.408 114.554 -0.797 0.000 3.111 275 T HA 0.195 4.547 4.350 0.003 0.000 0.284 275 T C 1.553 175.766 174.700 -0.812 0.000 0.983 275 T CA 0.195 61.892 62.100 -0.672 0.000 0.900 275 T CB -0.008 68.448 68.868 -0.686 0.000 1.132 275 T HN 0.762 nan 8.240 nan 0.000 0.531 276 G N 1.486 109.444 108.800 -1.403 0.000 2.479 276 G HA2 -0.053 3.908 3.960 0.003 0.000 0.220 276 G HA3 -0.053 3.908 3.960 0.003 0.000 0.220 276 G C 0.210 175.020 174.900 -0.151 0.000 1.115 276 G CA 0.223 44.953 45.100 -0.617 0.000 0.757 276 G HN 0.474 nan 8.290 nan 0.000 0.560 277 D N 0.413 120.753 120.400 -0.100 0.000 2.389 277 D HA 0.202 4.844 4.640 0.003 0.000 0.247 277 D C -0.914 175.417 176.300 0.052 0.000 1.128 277 D CA -1.834 52.218 54.000 0.086 0.000 0.884 277 D CB 1.653 42.546 40.800 0.156 0.000 1.194 277 D HN 0.066 nan 8.370 nan 0.000 0.441 278 P HA -0.108 nan 4.420 nan 0.000 0.223 278 P C 0.243 177.572 177.300 0.049 0.000 1.151 278 P CA 0.877 64.006 63.100 0.048 0.000 0.787 278 P CB 0.310 32.031 31.700 0.035 0.000 0.788 279 D N -1.402 119.028 120.400 0.050 0.000 2.427 279 D HA -0.002 4.640 4.640 0.003 0.000 0.224 279 D C 0.214 176.544 176.300 0.051 0.000 1.157 279 D CA -0.893 53.135 54.000 0.046 0.000 0.828 279 D CB -1.590 39.234 40.800 0.040 0.000 0.974 279 D HN -0.039 nan 8.370 nan 0.000 0.498 280 N N 2.197 120.931 118.700 0.056 0.000 2.223 280 N HA -0.028 4.713 4.740 0.003 0.000 0.271 280 N C -2.370 173.176 175.510 0.060 0.000 1.315 280 N CA -0.574 52.510 53.050 0.056 0.000 0.835 280 N CB 0.402 38.915 38.487 0.044 0.000 1.066 280 N HN -0.023 nan 8.380 nan 0.000 0.486 281 P HA 0.045 nan 4.420 nan 0.000 0.267 281 P C -0.472 176.854 177.300 0.043 0.000 1.209 281 P CA -0.201 62.916 63.100 0.028 0.000 0.763 281 P CB 0.344 32.042 31.700 -0.003 0.000 0.816 282 T N 1.444 116.027 114.554 0.049 0.000 2.898 282 T HA 0.449 4.801 4.350 0.003 0.000 0.301 282 T C 0.186 174.904 174.700 0.030 0.000 1.049 282 T CA -0.420 61.718 62.100 0.065 0.000 1.095 282 T CB 0.195 69.106 68.868 0.072 0.000 0.976 282 T HN 0.163 nan 8.240 nan 0.000 0.539 283 I N 1.634 122.231 120.570 0.045 0.000 2.466 283 I HA 0.315 4.487 4.170 0.003 0.000 0.289 283 I C -0.076 176.058 176.117 0.029 0.000 1.026 283 I CA -0.777 60.506 61.300 -0.027 0.000 1.078 283 I CB 2.312 40.287 38.000 -0.041 0.000 1.249 283 I HN 0.670 nan 8.210 nan 0.000 0.429 284 T N 4.522 119.057 114.554 -0.032 0.000 2.770 284 T HA 0.391 4.743 4.350 0.003 0.000 0.283 284 T C -0.979 173.729 174.700 0.012 0.000 0.988 284 T CA -0.375 61.771 62.100 0.076 0.000 0.957 284 T CB 0.527 69.444 68.868 0.081 0.000 0.930 284 T HN 0.266 nan 8.240 nan 0.000 0.443 285 W N 2.519 123.843 121.300 0.040 0.000 2.449 285 W HA 0.429 5.090 4.660 0.003 0.000 0.331 285 W C 0.776 177.333 176.519 0.062 0.000 1.119 285 W CA -0.840 56.531 57.345 0.044 0.000 1.240 285 W CB 0.586 30.045 29.460 -0.001 0.000 1.251 285 W HN 0.465 nan 8.180 nan 0.000 0.576 286 N N 1.506 120.388 118.700 0.303 0.000 2.520 286 N HA -0.015 4.727 4.740 0.003 0.000 0.273 286 N C 0.819 176.368 175.510 0.064 0.000 1.155 286 N CA 0.018 53.196 53.050 0.213 0.000 0.967 286 N CB 1.760 40.428 38.487 0.302 0.000 1.092 286 N HN 0.495 nan 8.380 nan 0.000 0.457 287 V N 4.555 124.399 119.914 -0.116 0.000 2.568 287 V HA -0.189 3.933 4.120 0.003 0.000 0.253 287 V C 1.514 177.277 176.094 -0.551 0.000 1.072 287 V CA 1.685 63.727 62.300 -0.430 0.000 1.084 287 V CB -0.791 30.505 31.823 -0.879 0.000 0.676 287 V HN 0.684 nan 8.190 nan 0.000 0.469 288 H N -1.023 117.877 119.070 -0.283 0.000 2.539 288 H HA 0.146 4.704 4.556 0.003 0.000 0.267 288 H C 0.625 175.443 175.328 -0.851 0.000 0.982 288 H CA 0.384 56.130 56.048 -0.504 0.000 1.146 288 H CB -0.063 29.393 29.762 -0.511 0.000 1.382 288 H HN 0.446 nan 8.280 nan 0.000 0.577 289 D N 1.338 121.348 120.400 -0.651 0.000 2.338 289 D HA -0.075 4.567 4.640 0.003 0.000 0.255 289 D C 1.038 177.100 176.300 -0.398 0.000 1.237 289 D CA -0.085 53.420 54.000 -0.824 0.000 0.883 289 D CB 0.486 41.238 40.800 -0.080 0.000 1.087 289 D HN 0.047 nan 8.370 nan 0.000 0.485 290 N N 2.873 121.346 118.700 -0.379 0.000 2.573 290 N HA -0.108 4.634 4.740 0.003 0.000 0.187 290 N C 0.878 176.344 175.510 -0.073 0.000 1.107 290 N CA 0.883 53.847 53.050 -0.143 0.000 0.918 290 N CB 0.214 38.703 38.487 0.003 0.000 0.966 290 N HN 0.495 nan 8.380 nan 0.000 0.448 291 Q N -0.804 118.978 119.800 -0.029 0.000 2.282 291 Q HA 0.096 4.438 4.340 0.003 0.000 0.206 291 Q C 1.476 177.477 176.000 0.001 0.000 0.878 291 Q CA -0.210 55.622 55.803 0.049 0.000 0.944 291 Q CB 0.449 29.216 28.738 0.048 0.000 1.100 291 Q HN 0.493 nan 8.270 nan 0.000 0.509 292 R N 0.336 120.723 120.500 -0.188 0.000 2.090 292 R HA -0.009 4.333 4.340 0.003 0.000 0.228 292 R C 1.645 177.545 176.300 -0.667 0.000 1.110 292 R CA 0.865 56.546 56.100 -0.698 0.000 0.973 292 R CB 0.055 30.120 30.300 -0.391 0.000 0.869 292 R HN 0.066 nan 8.270 nan 0.000 0.440 293 R N 0.043 120.332 120.500 -0.351 0.000 2.102 293 R HA 0.102 4.444 4.340 0.003 0.000 0.208 293 R C -0.181 176.007 176.300 -0.188 0.000 1.131 293 R CA 0.678 56.600 56.100 -0.297 0.000 1.054 293 R CB 0.189 30.306 30.300 -0.304 0.000 0.954 293 R HN 0.165 nan 8.270 nan 0.000 0.465 294 D N -0.231 120.084 120.400 -0.142 0.000 2.425 294 D HA 0.028 4.670 4.640 0.003 0.000 0.240 294 D C 0.332 176.619 176.300 -0.021 0.000 1.080 294 D CA -0.452 53.499 54.000 -0.082 0.000 0.836 294 D CB 0.755 41.522 40.800 -0.056 0.000 1.125 294 D HN 0.166 nan 8.370 nan 0.000 0.525 295 W N 4.560 125.694 121.300 -0.276 0.000 2.392 295 W HA -0.125 4.536 4.660 0.003 0.000 0.279 295 W C -0.022 176.552 176.519 0.092 0.000 1.225 295 W CA 0.265 57.537 57.345 -0.121 0.000 1.233 295 W CB 0.123 29.495 29.460 -0.145 0.000 1.122 295 W HN 0.616 nan 8.180 nan 0.000 0.561 296 W N 0.164 121.508 121.300 0.072 0.000 3.256 296 W HA 0.282 4.944 4.660 0.003 0.000 0.269 296 W C 1.841 178.327 176.519 -0.054 0.000 1.310 296 W CA 0.678 58.000 57.345 -0.039 0.000 1.673 296 W CB -1.309 28.162 29.460 0.018 0.000 1.115 296 W HN 0.206 nan 8.180 nan 0.000 0.686 297 G N 0.927 109.800 108.800 0.123 0.000 2.157 297 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 297 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 297 G C 0.314 175.230 174.900 0.026 0.000 0.979 297 G CA -0.206 44.928 45.100 0.058 0.000 0.650 297 G HN 0.138 nan 8.290 nan 0.000 0.529 298 N N 1.992 120.728 118.700 0.059 0.000 2.492 298 N HA 0.344 5.086 4.740 0.003 0.000 0.260 298 N C -1.974 173.505 175.510 -0.051 0.000 1.215 298 N CA -0.669 52.392 53.050 0.017 0.000 0.923 298 N CB 0.896 39.423 38.487 0.066 0.000 1.092 298 N HN 0.251 nan 8.380 nan 0.000 0.448 299 P HA 0.048 nan 4.420 nan 0.000 0.271 299 P C -0.495 176.752 177.300 -0.088 0.000 1.218 299 P CA -0.211 62.833 63.100 -0.094 0.000 0.780 299 P CB 0.665 32.307 31.700 -0.096 0.000 0.901 300 V N 3.991 123.846 119.914 -0.097 0.000 2.368 300 V HA 0.058 4.180 4.120 0.003 0.000 0.266 300 V C 0.998 177.058 176.094 -0.057 0.000 1.045 300 V CA -0.721 61.471 62.300 -0.181 0.000 0.899 300 V CB 1.223 32.864 31.823 -0.304 0.000 1.006 300 V HN 0.395 nan 8.190 nan 0.000 0.470 301 V N 8.821 128.708 119.914 -0.046 0.000 2.673 301 V HA 0.118 4.240 4.120 0.003 0.000 0.303 301 V C -0.904 175.255 176.094 0.108 0.000 1.046 301 V CA -0.675 61.649 62.300 0.040 0.000 1.126 301 V CB 1.627 33.477 31.823 0.044 0.000 0.934 301 V HN 0.771 nan 8.190 nan 0.000 0.487 302 P HA -0.165 nan 4.420 nan 0.000 0.216 302 P C 1.886 179.308 177.300 0.203 0.000 1.150 302 P CA 1.997 65.234 63.100 0.228 0.000 0.843 302 P CB -0.014 31.777 31.700 0.151 0.000 0.787 303 S N -2.216 113.561 115.700 0.128 0.000 2.402 303 S HA -0.229 4.243 4.470 0.003 0.000 0.233 303 S C 1.937 176.584 174.600 0.078 0.000 1.030 303 S CA 0.834 59.085 58.200 0.085 0.000 1.003 303 S CB -1.817 61.414 63.200 0.052 0.000 0.813 303 S HN 0.255 nan 8.310 nan 0.000 0.477 304 W N 1.066 122.304 121.300 -0.103 0.000 2.374 304 W HA -0.014 4.648 4.660 0.003 0.000 0.288 304 W C 1.446 177.925 176.519 -0.065 0.000 1.218 304 W CA 1.080 58.318 57.345 -0.178 0.000 1.245 304 W CB -0.201 29.037 29.460 -0.370 0.000 1.126 304 W HN 0.332 nan 8.180 nan 0.000 0.545 305 Y N -1.020 119.446 120.300 0.276 0.000 2.490 305 Y HA -0.004 4.548 4.550 0.003 0.000 0.285 305 Y C 2.711 178.644 175.900 0.056 0.000 1.117 305 Y CA 1.666 59.867 58.100 0.168 0.000 1.262 305 Y CB -0.825 37.742 38.460 0.178 0.000 1.043 305 Y HN 0.000 nan 8.280 nan 0.000 0.553 306 T N -3.754 110.905 114.554 0.176 0.000 2.990 306 T HA 0.131 4.483 4.350 0.003 0.000 0.249 306 T C 0.387 175.091 174.700 0.006 0.000 1.039 306 T CA 0.030 62.184 62.100 0.091 0.000 1.036 306 T CB 0.166 69.087 68.868 0.088 0.000 0.994 306 T HN -0.148 nan 8.240 nan 0.000 0.489 307 E N 1.588 121.754 120.200 -0.056 0.000 2.191 307 E HA 0.786 5.138 4.350 0.003 0.000 0.278 307 E C -0.623 175.841 176.600 -0.227 0.000 0.972 307 E CA -0.541 55.792 56.400 -0.113 0.000 0.804 307 E CB 1.833 31.473 29.700 -0.100 0.000 1.110 307 E HN 0.554 nan 8.360 nan 0.000 0.394 308 A N 1.614 124.333 122.820 -0.169 0.000 2.601 308 A HA 0.548 4.870 4.320 0.003 0.000 0.291 308 A C -0.783 176.754 177.584 -0.079 0.000 1.075 308 A CA -0.723 51.203 52.037 -0.185 0.000 0.671 308 A CB 1.195 20.103 19.000 -0.154 0.000 1.277 308 A HN 0.397 nan 8.150 nan 0.000 0.417 309 S N 0.855 116.542 115.700 -0.022 0.000 2.565 309 S HA 0.348 4.820 4.470 0.003 0.000 0.274 309 S C 0.124 174.735 174.600 0.017 0.000 1.309 309 S CA -0.405 57.826 58.200 0.053 0.000 1.043 309 S CB 0.628 63.948 63.200 0.199 0.000 0.939 309 S HN 0.551 nan 8.310 nan 0.000 0.504 310 K N 1.336 121.741 120.400 0.007 0.000 2.380 310 K HA 0.257 4.579 4.320 0.003 0.000 0.267 310 K C 0.046 176.622 176.600 -0.040 0.000 0.990 310 K CA -0.298 55.970 56.287 -0.032 0.000 0.946 310 K CB 0.278 32.759 32.500 -0.031 0.000 0.937 310 K HN 0.457 nan 8.250 nan 0.000 0.491 311 V N 0.316 120.169 119.914 -0.101 0.000 2.715 311 V HA 0.543 4.665 4.120 0.003 0.000 0.310 311 V C -0.632 175.389 176.094 -0.122 0.000 1.054 311 V CA -1.103 61.125 62.300 -0.120 0.000 0.928 311 V CB 1.243 32.948 31.823 -0.196 0.000 1.007 311 V HN 0.552 nan 8.190 nan 0.000 0.437 312 L N 3.067 124.229 121.223 -0.101 0.000 2.360 312 L HA 0.572 4.914 4.340 0.003 0.000 0.271 312 L C 0.146 176.956 176.870 -0.100 0.000 1.057 312 L CA -0.741 54.046 54.840 -0.089 0.000 0.803 312 L CB 1.577 43.595 42.059 -0.068 0.000 1.207 312 L HN 0.992 nan 8.230 nan 0.000 0.445 313 D N 0.918 121.266 120.400 -0.086 0.000 2.447 313 D HA 0.080 4.721 4.640 0.003 0.000 0.265 313 D C 0.764 177.028 176.300 -0.061 0.000 1.250 313 D CA -0.518 53.435 54.000 -0.077 0.000 1.046 313 D CB 0.674 41.433 40.800 -0.068 0.000 1.095 313 D HN 0.122 nan 8.370 nan 0.000 0.555 314 L N -0.185 121.010 121.223 -0.046 0.000 2.291 314 L HA -0.006 4.336 4.340 0.003 0.000 0.214 314 L C 1.333 178.203 176.870 0.000 0.000 1.120 314 L CA 1.323 56.145 54.840 -0.030 0.000 0.799 314 L CB -1.081 40.974 42.059 -0.007 0.000 0.925 314 L HN 0.420 nan 8.230 nan 0.000 0.446 315 D N -0.714 119.683 120.400 -0.004 0.000 2.355 315 D HA 0.106 4.748 4.640 0.003 0.000 0.218 315 D C 1.685 177.984 176.300 -0.002 0.000 1.004 315 D CA 0.976 54.979 54.000 0.005 0.000 0.880 315 D CB 0.435 41.234 40.800 -0.001 0.000 0.911 315 D HN 0.344 nan 8.370 nan 0.000 0.528 316 G N 1.001 109.791 108.800 -0.016 0.000 2.157 316 G HA2 -0.236 3.726 3.960 0.003 0.000 0.239 316 G HA3 -0.236 3.726 3.960 0.003 0.000 0.239 316 G C 0.177 175.062 174.900 -0.026 0.000 0.982 316 G CA -0.394 44.693 45.100 -0.020 0.000 0.650 316 G HN 0.186 nan 8.290 nan 0.000 0.527 317 N N -0.039 118.642 118.700 -0.031 0.000 2.515 317 N HA 0.469 5.210 4.740 0.003 0.000 0.279 317 N C 0.566 176.046 175.510 -0.050 0.000 1.164 317 N CA -0.328 52.701 53.050 -0.035 0.000 0.982 317 N CB 1.707 40.175 38.487 -0.032 0.000 1.170 317 N HN 0.070 nan 8.380 nan 0.000 0.474 318 V N 2.049 121.932 119.914 -0.051 0.000 2.585 318 V HA -0.031 4.091 4.120 0.003 0.000 0.296 318 V C 0.833 176.880 176.094 -0.080 0.000 1.035 318 V CA -0.122 62.140 62.300 -0.064 0.000 1.084 318 V CB 0.374 32.164 31.823 -0.055 0.000 0.953 318 V HN 0.438 nan 8.190 nan 0.000 0.483 319 Q N 4.087 123.822 119.800 -0.109 0.000 2.313 319 Q HA 0.121 4.463 4.340 0.003 0.000 0.266 319 Q C 0.455 176.382 176.000 -0.121 0.000 0.989 319 Q CA -0.153 55.571 55.803 -0.131 0.000 0.890 319 Q CB 0.962 29.582 28.738 -0.197 0.000 1.200 319 Q HN 0.863 nan 8.270 nan 0.000 0.396 320 E N 2.637 122.775 120.200 -0.103 0.000 2.415 320 E HA 0.055 4.407 4.350 0.003 0.000 0.262 320 E C -0.195 176.342 176.600 -0.105 0.000 1.038 320 E CA -0.082 56.264 56.400 -0.089 0.000 0.921 320 E CB 0.812 30.469 29.700 -0.071 0.000 0.950 320 E HN 0.296 nan 8.360 nan 0.000 0.438 321 I N 2.619 123.137 120.570 -0.087 0.000 2.396 321 I HA 0.243 4.415 4.170 0.003 0.000 0.292 321 I C 0.286 176.362 176.117 -0.069 0.000 0.999 321 I CA -1.036 60.212 61.300 -0.086 0.000 1.310 321 I CB 0.625 38.584 38.000 -0.068 0.000 1.404 321 I HN 0.467 nan 8.210 nan 0.000 0.496 322 I N 5.504 126.033 120.570 -0.069 0.000 2.377 322 I HA 0.210 4.382 4.170 0.003 0.000 0.293 322 I C 0.375 176.470 176.117 -0.037 0.000 0.987 322 I CA -0.442 60.827 61.300 -0.051 0.000 1.185 322 I CB 1.021 38.988 38.000 -0.055 0.000 1.341 322 I HN 0.384 nan 8.210 nan 0.000 0.455 323 E N 5.514 125.697 120.200 -0.028 0.000 2.283 323 E HA 0.249 4.601 4.350 0.003 0.000 0.278 323 E C -0.123 176.469 176.600 -0.015 0.000 1.027 323 E CA -0.753 55.636 56.400 -0.018 0.000 0.843 323 E CB 1.000 30.692 29.700 -0.013 0.000 1.062 323 E HN 0.403 nan 8.360 nan 0.000 0.401 324 R N 1.215 121.710 120.500 -0.009 0.000 2.489 324 R HA 0.023 4.365 4.340 0.003 0.000 0.287 324 R C 0.820 177.115 176.300 -0.010 0.000 1.053 324 R CA 0.559 56.654 56.100 -0.010 0.000 1.036 324 R CB 0.368 30.666 30.300 -0.002 0.000 0.966 324 R HN 0.652 nan 8.270 nan 0.000 0.432 325 T N -0.860 113.685 114.554 -0.016 0.000 2.990 325 T HA 0.098 4.450 4.350 0.003 0.000 0.250 325 T C 0.272 174.961 174.700 -0.017 0.000 1.041 325 T CA -0.344 61.748 62.100 -0.013 0.000 1.010 325 T CB 0.212 69.072 68.868 -0.014 0.000 1.003 325 T HN 0.458 nan 8.240 nan 0.000 0.499 326 D N 2.797 123.176 120.400 -0.036 0.000 2.361 326 D HA 0.214 4.856 4.640 0.003 0.000 0.239 326 D C -0.088 176.188 176.300 -0.040 0.000 1.200 326 D CA -0.129 53.834 54.000 -0.062 0.000 0.915 326 D CB 0.341 41.067 40.800 -0.124 0.000 1.170 326 D HN 0.243 nan 8.370 nan 0.000 0.444 327 D N -0.322 120.058 120.400 -0.034 0.000 2.449 327 D HA 0.002 4.644 4.640 0.003 0.000 0.236 327 D C 0.190 176.574 176.300 0.139 0.000 1.149 327 D CA 0.374 54.414 54.000 0.066 0.000 0.878 327 D CB 0.379 41.270 40.800 0.153 0.000 1.198 327 D HN 0.060 nan 8.370 nan 0.000 0.446 328 S N 0.563 116.349 115.700 0.143 0.000 2.499 328 S HA 0.067 4.539 4.470 0.003 0.000 0.279 328 S C 1.038 175.674 174.600 0.059 0.000 1.219 328 S CA -0.647 57.613 58.200 0.100 0.000 1.062 328 S CB 1.251 64.462 63.200 0.018 0.000 0.978 328 S HN 0.454 nan 8.310 nan 0.000 0.489 329 E N 3.719 123.908 120.200 -0.019 0.000 2.077 329 E HA -0.152 4.200 4.350 0.003 0.000 0.193 329 E C 1.822 178.089 176.600 -0.555 0.000 0.989 329 E CA 1.255 57.424 56.400 -0.385 0.000 0.800 329 E CB -0.163 29.328 29.700 -0.349 0.000 0.746 329 E HN 0.849 nan 8.360 nan 0.000 0.452 330 L N 0.991 121.790 121.223 -0.706 0.000 1.990 330 L HA -0.245 4.096 4.340 0.003 0.000 0.213 330 L C 2.298 179.037 176.870 -0.218 0.000 1.072 330 L CA 1.748 56.253 54.840 -0.558 0.000 0.755 330 L CB -0.212 41.646 42.059 -0.334 0.000 0.889 330 L HN 0.158 nan 8.230 nan 0.000 0.432 331 E N -0.352 119.773 120.200 -0.126 0.000 2.106 331 E HA -0.170 4.181 4.350 0.003 0.000 0.192 331 E C 2.132 178.731 176.600 -0.002 0.000 0.984 331 E CA 1.741 58.124 56.400 -0.028 0.000 0.806 331 E CB -0.369 29.339 29.700 0.013 0.000 0.750 331 E HN 0.651 nan 8.360 nan 0.000 0.458 332 V N -0.629 119.262 119.914 -0.038 0.000 3.306 332 V HA 0.009 4.131 4.120 0.003 0.000 0.264 332 V C 1.940 178.022 176.094 -0.020 0.000 1.149 332 V CA 1.684 63.997 62.300 0.023 0.000 1.143 332 V CB -0.468 31.364 31.823 0.016 0.000 0.767 332 V HN 0.238 nan 8.190 nan 0.000 0.476 333 T N -0.705 113.778 114.554 -0.120 0.000 3.056 333 T HA 0.268 4.620 4.350 0.003 0.000 0.243 333 T C 1.520 176.209 174.700 -0.019 0.000 0.995 333 T CA 1.016 63.048 62.100 -0.112 0.000 1.091 333 T CB 0.026 68.775 68.868 -0.199 0.000 0.990 333 T HN 0.676 nan 8.240 nan 0.000 0.464 334 I N -1.019 119.543 120.570 -0.014 0.000 4.338 334 I HA 0.604 4.776 4.170 0.003 0.000 0.329 334 I C 1.006 177.152 176.117 0.049 0.000 1.378 334 I CA -0.922 60.397 61.300 0.031 0.000 1.170 334 I CB 0.177 38.202 38.000 0.042 0.000 1.206 334 I HN 0.213 nan 8.210 nan 0.000 0.432 335 G N 0.880 109.705 108.800 0.041 0.000 2.553 335 G HA2 0.433 4.395 3.960 0.003 0.000 0.278 335 G HA3 0.433 4.395 3.960 0.003 0.000 0.278 335 G C 1.012 175.960 174.900 0.079 0.000 1.349 335 G CA 0.112 45.244 45.100 0.053 0.000 1.037 335 G HN 0.272 nan 8.290 nan 0.000 0.508 336 A N -0.970 121.895 122.820 0.075 0.000 1.972 336 A HA 0.007 4.328 4.320 0.003 0.000 0.219 336 A C 1.462 179.109 177.584 0.105 0.000 1.169 336 A CA 1.854 53.940 52.037 0.082 0.000 0.635 336 A CB -0.076 18.963 19.000 0.065 0.000 0.810 336 A HN 0.477 nan 8.150 nan 0.000 0.446 337 D N -0.553 119.915 120.400 0.113 0.000 2.501 337 D HA 0.251 4.892 4.640 0.003 0.000 0.226 337 D C 0.662 177.086 176.300 0.207 0.000 1.198 337 D CA 0.378 54.464 54.000 0.143 0.000 0.830 337 D CB 0.252 41.123 40.800 0.118 0.000 1.014 337 D HN 0.352 nan 8.370 nan 0.000 0.496 338 G N 0.750 109.669 108.800 0.199 0.000 2.502 338 G HA2 0.556 4.518 3.960 0.003 0.000 0.305 338 G HA3 0.556 4.518 3.960 0.003 0.000 0.305 338 G C -0.554 174.553 174.900 0.346 0.000 1.190 338 G CA -0.474 44.759 45.100 0.221 0.000 0.933 338 G HN 0.122 nan 8.290 nan 0.000 0.503 339 F N -1.114 118.894 119.950 0.096 0.000 2.741 339 F HA 0.773 5.301 4.527 0.003 0.000 0.311 339 F C -0.526 175.325 175.800 0.085 0.000 1.149 339 F CA -1.013 56.987 58.000 0.000 0.000 0.930 339 F CB 1.415 40.335 39.000 -0.133 0.000 1.312 339 F HN 0.863 nan 8.300 nan 0.000 0.450 340 S N 1.119 116.837 115.700 0.029 0.000 2.607 340 S HA 0.902 5.374 4.470 0.003 0.000 0.273 340 S C -1.442 173.235 174.600 0.128 0.000 1.148 340 S CA -0.710 57.451 58.200 -0.066 0.000 0.833 340 S CB 2.071 65.242 63.200 -0.048 0.000 1.130 340 S HN 1.508 nan 8.310 nan 0.000 0.470 341 F N -1.489 118.532 119.950 0.119 0.000 2.603 341 F HA 0.796 5.325 4.527 0.003 0.000 0.317 341 F C 0.760 176.612 175.800 0.087 0.000 1.066 341 F CA -0.959 57.087 58.000 0.078 0.000 0.941 341 F CB 1.128 40.195 39.000 0.111 0.000 1.291 341 F HN 0.491 nan 8.300 nan 0.000 0.472 342 T N -0.243 114.488 114.554 0.296 0.000 2.901 342 T HA 0.196 4.548 4.350 0.003 0.000 0.252 342 T C 0.481 175.403 174.700 0.370 0.000 1.035 342 T CA 0.737 62.974 62.100 0.228 0.000 1.142 342 T CB -0.134 68.805 68.868 0.120 0.000 0.869 342 T HN 0.454 nan 8.240 nan 0.000 0.442 343 R N 1.048 121.750 120.500 0.337 0.000 2.439 343 R HA 0.658 5.000 4.340 0.003 0.000 0.310 343 R C -0.714 175.551 176.300 -0.058 0.000 0.955 343 R CA -0.561 55.648 56.100 0.181 0.000 0.853 343 R CB 1.488 31.826 30.300 0.063 0.000 1.171 343 R HN 0.258 nan 8.270 nan 0.000 0.449 344 A N 1.739 124.326 122.820 -0.389 0.000 2.566 344 A HA 0.337 4.659 4.320 0.003 0.000 0.245 344 A C 1.357 178.684 177.584 -0.428 0.000 1.056 344 A CA 1.180 52.658 52.037 -0.933 0.000 0.757 344 A CB -0.488 18.144 19.000 -0.614 0.000 0.979 344 A HN 1.032 nan 8.150 nan 0.000 0.508 345 G N 1.655 110.221 108.800 -0.390 0.000 2.179 345 G HA2 -0.200 3.762 3.960 0.003 0.000 0.260 345 G HA3 -0.200 3.762 3.960 0.003 0.000 0.260 345 G C -0.074 174.765 174.900 -0.102 0.000 0.977 345 G CA 0.502 45.493 45.100 -0.181 0.000 0.641 345 G HN 1.097 nan 8.290 nan 0.000 0.533 346 D N -0.228 120.122 120.400 -0.084 0.000 2.308 346 D HA 0.549 5.190 4.640 0.003 0.000 0.242 346 D C 1.195 177.497 176.300 0.004 0.000 1.059 346 D CA -0.736 53.246 54.000 -0.030 0.000 0.830 346 D CB 1.056 41.844 40.800 -0.019 0.000 1.161 346 D HN -0.018 nan 8.370 nan 0.000 0.494 347 E N 1.437 121.641 120.200 0.006 0.000 2.158 347 E HA -0.068 4.284 4.350 0.003 0.000 0.191 347 E C -0.057 176.540 176.600 -0.005 0.000 0.982 347 E CA 0.443 56.861 56.400 0.031 0.000 0.823 347 E CB 0.045 29.759 29.700 0.024 0.000 0.766 347 E HN 0.522 nan 8.360 nan 0.000 0.468 348 D N 0.114 120.504 120.400 -0.017 0.000 2.450 348 D HA 0.072 4.714 4.640 0.003 0.000 0.247 348 D C 0.992 177.253 176.300 -0.066 0.000 1.162 348 D CA 1.223 55.202 54.000 -0.035 0.000 0.879 348 D CB 0.352 41.142 40.800 -0.016 0.000 1.163 348 D HN 0.295 nan 8.370 nan 0.000 0.472 349 G N 2.545 111.259 108.800 -0.143 0.000 2.162 349 G HA2 -0.239 3.723 3.960 0.003 0.000 0.260 349 G HA3 -0.239 3.723 3.960 0.003 0.000 0.260 349 G C 0.440 175.024 174.900 -0.527 0.000 0.976 349 G CA 0.454 45.405 45.100 -0.249 0.000 0.655 349 G HN 0.587 nan 8.290 nan 0.000 0.533 350 S N -0.576 114.855 115.700 -0.450 0.000 2.617 350 S HA 0.759 5.231 4.470 0.003 0.000 0.283 350 S C -0.709 173.464 174.600 -0.712 0.000 1.189 350 S CA -0.331 57.615 58.200 -0.424 0.000 1.036 350 S CB 0.896 64.046 63.200 -0.083 0.000 1.014 350 S HN 0.320 nan 8.310 nan 0.000 0.522 351 Y N 1.340 121.588 120.300 -0.087 0.000 2.361 351 Y HA 0.418 4.970 4.550 0.003 0.000 0.337 351 Y C 0.254 176.046 175.900 -0.181 0.000 0.965 351 Y CA -0.752 57.314 58.100 -0.056 0.000 1.091 351 Y CB 1.161 39.620 38.460 -0.002 0.000 1.182 351 Y HN 0.587 nan 8.280 nan 0.000 0.450 352 H N 1.494 120.718 119.070 0.257 0.000 2.589 352 H HA 0.363 4.921 4.556 0.003 0.000 0.335 352 H C 0.794 176.221 175.328 0.166 0.000 1.019 352 H CA -0.376 55.794 56.048 0.204 0.000 1.213 352 H CB 1.932 31.757 29.762 0.106 0.000 1.472 352 H HN 0.950 nan 8.280 nan 0.000 0.508 353 G N 2.825 111.779 108.800 0.256 0.000 2.203 353 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 353 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 353 G C 0.176 175.159 174.900 0.138 0.000 1.012 353 G CA 0.925 46.129 45.100 0.174 0.000 0.749 353 G HN 0.656 nan 8.290 nan 0.000 0.512 354 Q N -1.474 118.412 119.800 0.144 0.000 2.479 354 Q HA 0.645 4.987 4.340 0.003 0.000 0.276 354 Q C -0.112 175.930 176.000 0.071 0.000 0.989 354 Q CA -0.208 55.662 55.803 0.111 0.000 0.864 354 Q CB 1.344 30.171 28.738 0.149 0.000 1.444 354 Q HN 1.059 nan 8.270 nan 0.000 0.388 355 A N 1.187 124.005 122.820 -0.002 0.000 2.272 355 A HA 0.688 5.010 4.320 0.003 0.000 0.275 355 A C 0.005 177.394 177.584 -0.324 0.000 1.096 355 A CA 0.079 52.053 52.037 -0.105 0.000 0.822 355 A CB 0.499 19.459 19.000 -0.068 0.000 1.088 355 A HN 0.802 nan 8.150 nan 0.000 0.495 356 S N 0.130 115.477 115.700 -0.589 0.000 2.608 356 S HA 0.501 4.973 4.470 0.003 0.000 0.261 356 S C -0.015 174.283 174.600 -0.504 0.000 1.314 356 S CA -0.057 57.456 58.200 -1.146 0.000 0.992 356 S CB 0.181 62.819 63.200 -0.937 0.000 0.935 356 S HN 0.849 nan 8.310 nan 0.000 0.564 357 K N 0.000 120.178 120.400 -0.371 0.000 2.780 357 K HA 0.000 4.322 4.320 0.003 0.000 0.191 357 K CA 0.000 56.232 56.287 -0.091 0.000 0.838 357 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543