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 3ecj_1_D 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 LDGNVQEIIL RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG 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 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 5 I N 4.653 125.220 120.570 -0.004 0.000 2.352 5 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 5 I C -1.975 174.139 176.117 -0.004 0.000 1.036 5 I CA -2.127 59.163 61.300 -0.016 0.000 1.336 5 I CB 0.607 38.600 38.000 -0.011 0.000 1.407 5 I HN 0.008 nan 8.210 nan 0.000 0.497 6 P HA 0.056 nan 4.420 nan 0.000 0.274 6 P C -0.868 176.398 177.300 -0.056 0.000 1.231 6 P CA -0.607 62.468 63.100 -0.042 0.000 0.790 6 P CB 0.806 32.470 31.700 -0.060 0.000 0.951 7 K N 3.374 123.748 120.400 -0.043 0.000 2.316 7 K HA 0.266 4.585 4.320 -0.001 0.000 0.289 7 K C -2.104 174.427 176.600 -0.114 0.000 1.070 7 K CA -1.659 54.598 56.287 -0.049 0.000 0.928 7 K CB -0.301 32.197 32.500 -0.003 0.000 1.039 7 K HN 0.291 nan 8.250 nan 0.000 0.480 8 P HA -0.075 nan 4.420 nan 0.000 0.268 8 P C 0.678 177.902 177.300 -0.127 0.000 1.208 8 P CA -0.446 62.484 63.100 -0.284 0.000 0.777 8 P CB 0.767 32.071 31.700 -0.660 0.000 0.875 9 V N 1.023 120.880 119.914 -0.094 0.000 2.358 9 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 9 V C 1.242 177.327 176.094 -0.015 0.000 1.047 9 V CA 1.809 64.083 62.300 -0.042 0.000 1.035 9 V CB -1.206 30.595 31.823 -0.037 0.000 0.658 9 V HN 0.699 nan 8.190 nan 0.000 0.452 10 A N 2.365 125.171 122.820 -0.023 0.000 2.540 10 A HA 0.290 4.609 4.320 -0.001 0.000 0.239 10 A C -1.905 175.763 177.584 0.140 0.000 1.061 10 A CA -0.629 51.432 52.037 0.039 0.000 0.758 10 A CB -0.556 18.465 19.000 0.035 0.000 0.991 10 A HN 0.350 nan 8.150 nan 0.000 0.502 11 P HA 0.320 nan 4.420 nan 0.000 0.275 11 P C -0.100 177.226 177.300 0.043 0.000 1.228 11 P CA 0.034 63.179 63.100 0.075 0.000 0.786 11 P CB 0.841 32.545 31.700 0.006 0.000 0.927 12 A N 5.363 128.109 122.820 -0.123 0.000 2.483 12 A HA 0.346 4.665 4.320 -0.001 0.000 0.238 12 A C -1.846 175.507 177.584 -0.385 0.000 1.070 12 A CA -1.017 50.676 52.037 -0.573 0.000 0.770 12 A CB -1.299 17.375 19.000 -0.544 0.000 1.008 12 A HN 0.455 nan 8.150 nan 0.000 0.497 13 P HA 0.061 nan 4.420 nan 0.000 0.271 13 P C -0.800 176.344 177.300 -0.260 0.000 1.218 13 P CA -0.161 62.757 63.100 -0.303 0.000 0.780 13 P CB 0.546 32.020 31.700 -0.376 0.000 0.901 14 D N 2.728 123.025 120.400 -0.171 0.000 2.374 14 D HA 0.180 4.819 4.640 -0.001 0.000 0.240 14 D C -0.201 176.023 176.300 -0.127 0.000 1.229 14 D CA -0.163 53.747 54.000 -0.151 0.000 0.895 14 D CB -0.478 40.260 40.800 -0.102 0.000 1.046 14 D HN 0.200 nan 8.370 nan 0.000 0.498 15 I N 4.966 125.423 120.570 -0.188 0.000 2.342 15 I HA 0.064 4.234 4.170 -0.001 0.000 0.291 15 I C 1.593 177.622 176.117 -0.148 0.000 1.010 15 I CA -0.594 60.617 61.300 -0.148 0.000 1.308 15 I CB 1.673 39.505 38.000 -0.279 0.000 1.400 15 I HN 0.319 nan 8.210 nan 0.000 0.488 16 L N 6.120 127.308 121.223 -0.058 0.000 2.102 16 L HA 0.140 4.479 4.340 -0.001 0.000 0.202 16 L C 0.667 177.520 176.870 -0.028 0.000 1.076 16 L CA 0.811 55.630 54.840 -0.035 0.000 0.761 16 L CB -0.128 41.931 42.059 -0.000 0.000 0.921 16 L HN 0.698 nan 8.230 nan 0.000 0.444 17 R N -3.123 117.386 120.500 0.015 0.000 2.828 17 R HA 0.244 4.583 4.340 -0.001 0.000 0.280 17 R C -1.396 174.977 176.300 0.122 0.000 1.020 17 R CA -1.031 55.098 56.100 0.048 0.000 0.855 17 R CB 0.199 30.495 30.300 -0.007 0.000 1.278 17 R HN -0.239 nan 8.270 nan 0.000 0.495 18 C N 0.900 120.208 119.300 0.013 0.000 2.611 18 C HA 0.434 4.893 4.460 -0.001 0.000 0.416 18 C C 1.525 176.359 174.990 -0.260 0.000 1.366 18 C CA 0.948 59.749 59.018 -0.362 0.000 1.761 18 C CB 0.222 27.416 27.740 -0.910 0.000 2.619 18 C HN 0.871 nan 8.230 nan 0.000 0.606 19 A N 2.557 125.273 122.820 -0.173 0.000 1.964 19 A HA 0.512 4.831 4.320 -0.001 0.000 0.198 19 A C 0.034 177.730 177.584 0.185 0.000 1.599 19 A CA 0.379 52.447 52.037 0.051 0.000 0.968 19 A CB 0.223 19.391 19.000 0.280 0.000 1.029 19 A HN 1.087 nan 8.150 nan 0.000 0.508 20 Y N -3.174 117.183 120.300 0.095 0.000 2.656 20 Y HA 0.744 5.294 4.550 -0.001 0.000 0.334 20 Y C -0.813 175.142 175.900 0.092 0.000 1.179 20 Y CA -1.245 56.925 58.100 0.118 0.000 1.050 20 Y CB 0.590 39.170 38.460 0.199 0.000 1.308 20 Y HN 0.424 nan 8.280 nan 0.000 0.456 21 A N 1.550 124.462 122.820 0.154 0.000 2.374 21 A HA 0.636 4.955 4.320 -0.001 0.000 0.317 21 A C -1.321 176.290 177.584 0.045 0.000 1.094 21 A CA -0.791 51.169 52.037 -0.130 0.000 0.765 21 A CB 1.627 20.519 19.000 -0.180 0.000 1.268 21 A HN 0.803 nan 8.150 nan 0.000 0.438 22 E N 2.397 122.553 120.200 -0.074 0.000 2.092 22 E HA 0.541 4.891 4.350 -0.001 0.000 0.271 22 E C -1.490 175.011 176.600 -0.164 0.000 0.919 22 E CA -0.318 56.040 56.400 -0.069 0.000 0.760 22 E CB 0.621 30.314 29.700 -0.012 0.000 1.106 22 E HN 0.618 nan 8.360 nan 0.000 0.408 23 L N 4.479 125.587 121.223 -0.192 0.000 2.307 23 L HA 0.423 4.762 4.340 -0.001 0.000 0.284 23 L C -0.386 176.407 176.870 -0.128 0.000 1.023 23 L CA -1.193 53.504 54.840 -0.239 0.000 0.810 23 L CB 1.778 43.623 42.059 -0.356 0.000 1.231 23 L HN 0.352 nan 8.230 nan 0.000 0.423 24 V N 3.962 123.842 119.914 -0.058 0.000 2.498 24 V HA 0.329 4.448 4.120 -0.001 0.000 0.279 24 V C 0.205 176.374 176.094 0.125 0.000 1.048 24 V CA -0.477 61.831 62.300 0.014 0.000 0.967 24 V CB 1.486 33.315 31.823 0.010 0.000 0.988 24 V HN 0.555 nan 8.190 nan 0.000 0.473 25 V N 1.776 121.736 119.914 0.077 0.000 2.914 25 V HA 0.645 4.765 4.120 -0.001 0.000 0.314 25 V C 0.681 176.795 176.094 0.034 0.000 1.084 25 V CA 0.148 62.502 62.300 0.090 0.000 0.963 25 V CB 1.692 33.577 31.823 0.104 0.000 1.025 25 V HN 0.834 nan 8.190 nan 0.000 0.432 26 T N -2.287 112.274 114.554 0.011 0.000 3.044 26 T HA 0.151 4.501 4.350 -0.001 0.000 0.255 26 T C 0.401 175.100 174.700 -0.001 0.000 1.073 26 T CA 1.120 63.217 62.100 -0.004 0.000 1.125 26 T CB -0.051 68.803 68.868 -0.023 0.000 0.908 26 T HN 0.821 nan 8.240 nan 0.000 0.480 27 D N 0.387 120.790 120.400 0.005 0.000 2.421 27 D HA 0.254 4.893 4.640 -0.001 0.000 0.254 27 D C 0.620 176.935 176.300 0.025 0.000 1.238 27 D CA -0.604 53.401 54.000 0.008 0.000 0.919 27 D CB 1.651 42.451 40.800 -0.000 0.000 1.152 27 D HN 0.023 nan 8.370 nan 0.000 0.552 28 L N 4.472 125.709 121.223 0.023 0.000 2.046 28 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 28 L C 2.174 179.070 176.870 0.042 0.000 1.077 28 L CA 2.355 57.214 54.840 0.031 0.000 0.747 28 L CB -0.438 41.630 42.059 0.015 0.000 0.896 28 L HN 0.518 nan 8.230 nan 0.000 0.432 29 A N -0.846 121.991 122.820 0.030 0.000 1.902 29 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 29 A C 2.334 179.945 177.584 0.045 0.000 1.181 29 A CA 1.924 53.979 52.037 0.031 0.000 0.623 29 A CB -0.481 18.529 19.000 0.017 0.000 0.818 29 A HN 0.477 nan 8.150 nan 0.000 0.443 30 K N -0.111 120.314 120.400 0.041 0.000 2.097 30 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 30 K C 2.323 178.977 176.600 0.089 0.000 1.050 30 K CA 1.447 57.761 56.287 0.045 0.000 0.938 30 K CB -0.176 32.333 32.500 0.016 0.000 0.718 30 K HN 0.437 nan 8.250 nan 0.000 0.442 31 S N 0.821 116.591 115.700 0.117 0.000 2.368 31 S HA -0.115 4.354 4.470 -0.001 0.000 0.224 31 S C 1.879 176.669 174.600 0.317 0.000 1.029 31 S CA 0.888 59.232 58.200 0.240 0.000 0.988 31 S CB -0.125 63.225 63.200 0.249 0.000 0.838 31 S HN 0.290 nan 8.310 nan 0.000 0.462 32 R N 1.530 122.140 120.500 0.184 0.000 2.081 32 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 32 R C 2.169 178.540 176.300 0.119 0.000 1.131 32 R CA 1.686 57.873 56.100 0.145 0.000 0.960 32 R CB -0.403 29.939 30.300 0.069 0.000 0.856 32 R HN 0.389 nan 8.270 nan 0.000 0.436 33 N N -0.218 118.539 118.700 0.096 0.000 2.104 33 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 33 N C 1.543 177.084 175.510 0.053 0.000 1.024 33 N CA 1.541 54.626 53.050 0.057 0.000 0.853 33 N CB -0.280 38.238 38.487 0.052 0.000 1.008 33 N HN 0.207 nan 8.380 nan 0.000 0.424 34 F N -0.222 119.683 119.950 -0.076 0.000 2.060 34 F HA -0.070 4.456 4.527 -0.001 0.000 0.295 34 F C 1.517 177.171 175.800 -0.243 0.000 1.120 34 F CA 1.465 59.342 58.000 -0.204 0.000 1.205 34 F CB -0.586 38.213 39.000 -0.335 0.000 0.986 34 F HN 0.086 nan 8.300 nan 0.000 0.470 35 Y N -0.965 119.343 120.300 0.014 0.000 2.395 35 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 35 Y C 2.160 177.938 175.900 -0.203 0.000 1.123 35 Y CA 1.131 59.150 58.100 -0.135 0.000 1.227 35 Y CB -0.490 37.969 38.460 -0.000 0.000 1.012 35 Y HN -0.075 nan 8.280 nan 0.000 0.552 36 V N -0.899 119.014 119.914 -0.002 0.000 2.490 36 V HA -0.108 4.011 4.120 -0.001 0.000 0.238 36 V C 1.583 177.603 176.094 -0.123 0.000 1.056 36 V CA 1.392 63.647 62.300 -0.074 0.000 1.075 36 V CB -0.316 31.488 31.823 -0.030 0.000 0.746 36 V HN 0.172 nan 8.190 nan 0.000 0.479 37 D N 0.411 120.754 120.400 -0.095 0.000 2.123 37 D HA -0.083 4.556 4.640 -0.001 0.000 0.200 37 D C 2.109 178.321 176.300 -0.146 0.000 0.976 37 D CA 1.238 55.179 54.000 -0.098 0.000 0.831 37 D CB -0.027 40.740 40.800 -0.055 0.000 0.974 37 D HN 0.285 nan 8.370 nan 0.000 0.469 38 V N 0.972 120.759 119.914 -0.211 0.000 2.273 38 V HA -0.098 4.022 4.120 -0.001 0.000 0.242 38 V C 2.494 178.386 176.094 -0.335 0.000 1.035 38 V CA 0.985 63.116 62.300 -0.281 0.000 1.013 38 V CB -0.340 31.253 31.823 -0.384 0.000 0.652 38 V HN 0.129 nan 8.190 nan 0.000 0.452 39 L N 0.238 121.196 121.223 -0.441 0.000 2.446 39 L HA 0.286 4.625 4.340 -0.001 0.000 0.219 39 L C 1.789 178.465 176.870 -0.322 0.000 1.116 39 L CA 0.932 55.526 54.840 -0.409 0.000 0.844 39 L CB -0.492 41.264 42.059 -0.504 0.000 0.970 39 L HN 0.629 nan 8.230 nan 0.000 0.457 40 G N 0.772 109.398 108.800 -0.291 0.000 2.143 40 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 40 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 40 G C 0.289 174.918 174.900 -0.452 0.000 0.991 40 G CA -0.141 44.767 45.100 -0.320 0.000 0.689 40 G HN 0.211 nan 8.290 nan 0.000 0.522 41 L N 0.968 121.978 121.223 -0.354 0.000 2.483 41 L HA 0.286 4.626 4.340 -0.001 0.000 0.275 41 L C 0.957 177.592 176.870 -0.391 0.000 1.220 41 L CA -0.458 54.181 54.840 -0.334 0.000 0.833 41 L CB 0.333 42.272 42.059 -0.201 0.000 1.102 41 L HN 0.192 nan 8.230 nan 0.000 0.490 42 H N 1.424 120.491 119.070 -0.005 0.000 2.517 42 H HA 0.224 4.780 4.556 -0.001 0.000 0.317 42 H C -0.564 174.769 175.328 0.008 0.000 1.080 42 H CA -0.638 55.419 56.048 0.015 0.000 1.301 42 H CB 1.590 31.376 29.762 0.040 0.000 1.425 42 H HN 0.201 nan 8.280 nan 0.000 0.471 43 V N 3.470 123.439 119.914 0.092 0.000 2.455 43 V HA -0.042 4.077 4.120 -0.001 0.000 0.273 43 V C 1.048 177.177 176.094 0.059 0.000 1.045 43 V CA 0.261 62.598 62.300 0.061 0.000 0.976 43 V CB 1.119 32.961 31.823 0.032 0.000 0.993 43 V HN 0.834 nan 8.190 nan 0.000 0.475 44 S N 3.453 119.177 115.700 0.040 0.000 2.470 44 S HA 0.174 4.644 4.470 -0.001 0.000 0.222 44 S C -0.138 174.513 174.600 0.084 0.000 1.024 44 S CA 0.436 58.601 58.200 -0.058 0.000 0.931 44 S CB 0.098 63.066 63.200 -0.386 0.000 0.791 44 S HN 0.745 nan 8.310 nan 0.000 0.513 45 Y N 1.101 121.414 120.300 0.023 0.000 2.573 45 Y HA 0.411 4.960 4.550 -0.001 0.000 0.328 45 Y C -1.882 174.110 175.900 0.154 0.000 1.170 45 Y CA -1.085 57.045 58.100 0.051 0.000 1.078 45 Y CB 0.803 39.224 38.460 -0.066 0.000 1.341 45 Y HN 0.180 nan 8.280 nan 0.000 0.459 46 E N 3.170 123.005 120.200 -0.608 0.000 2.392 46 E HA 0.631 4.980 4.350 -0.001 0.000 0.279 46 E C -2.002 174.290 176.600 -0.513 0.000 0.964 46 E CA -0.887 55.312 56.400 -0.336 0.000 0.777 46 E CB 3.140 32.766 29.700 -0.123 0.000 1.249 46 E HN 0.501 nan 8.360 nan 0.000 0.449 47 D N 0.198 120.494 120.400 -0.174 0.000 3.009 47 D HA 0.064 4.703 4.640 -0.001 0.000 0.318 47 D C 0.627 176.917 176.300 -0.018 0.000 1.273 47 D CA -0.507 53.438 54.000 -0.091 0.000 1.001 47 D CB -0.052 40.756 40.800 0.014 0.000 1.411 47 D HN 0.444 nan 8.370 nan 0.000 0.577 48 E N -0.245 119.959 120.200 0.006 0.000 2.427 48 E HA -0.052 4.298 4.350 -0.001 0.000 0.196 48 E C 0.144 176.756 176.600 0.019 0.000 1.028 48 E CA 0.747 57.152 56.400 0.009 0.000 0.864 48 E CB -0.353 29.353 29.700 0.010 0.000 0.813 48 E HN 0.393 nan 8.360 nan 0.000 0.514 49 N N 0.105 118.827 118.700 0.037 0.000 2.332 49 N HA 0.088 4.827 4.740 -0.001 0.000 0.190 49 N C 0.031 175.555 175.510 0.023 0.000 1.117 49 N CA 0.202 53.272 53.050 0.034 0.000 0.883 49 N CB 0.915 39.430 38.487 0.047 0.000 1.089 49 N HN 0.183 nan 8.380 nan 0.000 0.480 50 Q N 0.192 120.021 119.800 0.048 0.000 2.416 50 Q HA 0.565 4.904 4.340 -0.001 0.000 0.281 50 Q C -1.223 174.790 176.000 0.023 0.000 1.067 50 Q CA -0.467 55.333 55.803 -0.005 0.000 0.809 50 Q CB 3.074 31.821 28.738 0.016 0.000 1.418 50 Q HN 0.001 nan 8.270 nan 0.000 0.411 51 I N 1.569 122.082 120.570 -0.095 0.000 2.466 51 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 51 I C -1.376 174.647 176.117 -0.156 0.000 1.026 51 I CA -0.712 60.572 61.300 -0.027 0.000 1.078 51 I CB 1.300 39.280 38.000 -0.033 0.000 1.249 51 I HN 0.520 nan 8.210 nan 0.000 0.429 52 Y N 6.487 126.775 120.300 -0.020 0.000 2.331 52 Y HA 0.644 5.194 4.550 -0.001 0.000 0.338 52 Y C -0.276 175.600 175.900 -0.039 0.000 0.976 52 Y CA -0.600 57.462 58.100 -0.063 0.000 1.137 52 Y CB 1.347 39.827 38.460 0.034 0.000 1.172 52 Y HN 0.287 nan 8.280 nan 0.000 0.478 53 L N 4.872 126.138 121.223 0.070 0.000 2.370 53 L HA 0.740 5.080 4.340 -0.001 0.000 0.266 53 L C -0.618 176.322 176.870 0.117 0.000 1.002 53 L CA -1.119 53.757 54.840 0.060 0.000 0.818 53 L CB 2.539 44.586 42.059 -0.021 0.000 1.325 53 L HN 0.640 nan 8.230 nan 0.000 0.418 54 R N -0.000 120.570 120.500 0.117 0.000 2.808 54 R HA 0.715 5.055 4.340 -0.001 0.000 0.272 54 R C -0.808 175.608 176.300 0.193 0.000 0.995 54 R CA -0.719 55.469 56.100 0.147 0.000 0.917 54 R CB 1.795 32.141 30.300 0.078 0.000 1.217 54 R HN 0.627 nan 8.270 nan 0.000 0.471 55 S N 0.727 116.557 115.700 0.216 0.000 2.634 55 S HA 0.139 4.608 4.470 -0.001 0.000 0.261 55 S C 0.636 175.407 174.600 0.285 0.000 1.271 55 S CA -0.732 57.621 58.200 0.256 0.000 0.985 55 S CB 0.384 63.757 63.200 0.288 0.000 0.968 55 S HN 0.594 nan 8.310 nan 0.000 0.568 56 F N 1.204 121.236 119.950 0.136 0.000 2.171 56 F HA 0.005 4.531 4.527 -0.001 0.000 0.300 56 F C 2.082 177.914 175.800 0.053 0.000 1.090 56 F CA 1.673 59.706 58.000 0.055 0.000 1.293 56 F CB -0.282 38.784 39.000 0.110 0.000 1.013 56 F HN 0.750 nan 8.300 nan 0.000 0.486 57 E N -0.559 119.722 120.200 0.137 0.000 2.481 57 E HA -0.002 4.347 4.350 -0.001 0.000 0.198 57 E C 0.121 176.745 176.600 0.041 0.000 1.027 57 E CA -0.166 56.273 56.400 0.065 0.000 0.900 57 E CB 0.157 29.961 29.700 0.173 0.000 0.993 57 E HN 0.165 nan 8.360 nan 0.000 0.482 58 E N 0.461 120.682 120.200 0.035 0.000 2.354 58 E HA 0.033 4.382 4.350 -0.001 0.000 0.269 58 E C 0.023 176.621 176.600 -0.004 0.000 1.036 58 E CA -0.196 56.202 56.400 -0.004 0.000 0.876 58 E CB 0.441 30.129 29.700 -0.020 0.000 1.009 58 E HN 0.136 nan 8.360 nan 0.000 0.416 59 F N 4.229 124.105 119.950 -0.123 0.000 2.727 59 F HA 0.328 4.854 4.527 -0.001 0.000 0.302 59 F C 0.625 176.316 175.800 -0.182 0.000 1.107 59 F CA -0.643 57.255 58.000 -0.170 0.000 1.277 59 F CB -0.486 38.367 39.000 -0.246 0.000 1.079 59 F HN 0.381 nan 8.300 nan 0.000 0.594 60 I N -0.403 119.597 120.570 -0.951 0.000 3.138 60 I HA 0.090 4.259 4.170 -0.001 0.000 0.288 60 I C 2.067 178.037 176.117 -0.245 0.000 1.148 60 I CA -0.321 60.641 61.300 -0.563 0.000 1.315 60 I CB 0.278 37.951 38.000 -0.545 0.000 1.426 60 I HN 0.153 nan 8.210 nan 0.000 0.615 61 H N 2.193 121.092 119.070 -0.286 0.000 2.387 61 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 61 H C -0.175 175.106 175.328 -0.079 0.000 1.090 61 H CA 1.933 57.875 56.048 -0.176 0.000 1.332 61 H CB 0.162 29.816 29.762 -0.181 0.000 1.386 61 H HN 0.816 nan 8.280 nan 0.000 0.516 62 H N -2.988 116.050 119.070 -0.053 0.000 3.037 62 H HA 0.146 4.701 4.556 -0.001 0.000 0.336 62 H C -0.741 174.601 175.328 0.024 0.000 1.323 62 H CA -0.590 55.438 56.048 -0.034 0.000 1.159 62 H CB 0.445 30.233 29.762 0.044 0.000 1.882 62 H HN 0.030 nan 8.280 nan 0.000 0.535 63 N N -0.138 118.718 118.700 0.259 0.000 2.250 63 N HA 0.189 4.929 4.740 -0.001 0.000 0.190 63 N C -0.648 175.093 175.510 0.384 0.000 1.116 63 N CA 0.021 53.257 53.050 0.310 0.000 0.881 63 N CB 1.018 39.696 38.487 0.319 0.000 1.006 63 N HN 0.251 nan 8.380 nan 0.000 0.491 64 L N 0.842 122.247 121.223 0.304 0.000 2.543 64 L HA 0.448 4.788 4.340 -0.001 0.000 0.265 64 L C -1.790 175.012 176.870 -0.113 0.000 0.945 64 L CA -0.758 54.164 54.840 0.137 0.000 0.869 64 L CB 1.912 44.035 42.059 0.108 0.000 1.294 64 L HN -0.292 nan 8.230 nan 0.000 0.405 65 V N 5.843 125.626 119.914 -0.218 0.000 2.409 65 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 65 V C -0.177 175.701 176.094 -0.359 0.000 1.020 65 V CA -0.568 61.428 62.300 -0.506 0.000 0.848 65 V CB 1.576 32.970 31.823 -0.715 0.000 0.990 65 V HN 0.573 nan 8.190 nan 0.000 0.430 66 L N 4.428 125.437 121.223 -0.356 0.000 2.257 66 L HA 0.550 4.890 4.340 -0.001 0.000 0.290 66 L C 0.186 176.936 176.870 -0.200 0.000 1.044 66 L CA 0.019 54.718 54.840 -0.235 0.000 0.810 66 L CB 1.270 43.222 42.059 -0.178 0.000 1.193 66 L HN 0.572 nan 8.230 nan 0.000 0.425 67 T N 2.939 117.410 114.554 -0.139 0.000 2.792 67 T HA 0.201 4.550 4.350 -0.001 0.000 0.280 67 T C -0.125 174.551 174.700 -0.040 0.000 0.990 67 T CA -0.641 61.401 62.100 -0.096 0.000 0.960 67 T CB 1.601 70.412 68.868 -0.094 0.000 0.939 67 T HN 0.420 nan 8.240 nan 0.000 0.439 68 K N 2.330 122.717 120.400 -0.022 0.000 2.412 68 K HA 0.487 4.807 4.320 -0.001 0.000 0.281 68 K C 0.208 176.807 176.600 -0.003 0.000 1.027 68 K CA -0.067 56.217 56.287 -0.004 0.000 0.989 68 K CB 0.106 32.607 32.500 0.001 0.000 0.935 68 K HN 0.827 nan 8.250 nan 0.000 0.475 69 G N 3.313 112.113 108.800 0.001 0.000 2.608 69 G HA2 0.288 4.247 3.960 -0.001 0.000 0.291 69 G HA3 0.288 4.247 3.960 -0.001 0.000 0.291 69 G C -2.452 172.446 174.900 -0.003 0.000 1.425 69 G CA -0.951 44.148 45.100 -0.001 0.000 0.787 69 G HN 0.447 nan 8.290 nan 0.000 0.484 70 P HA 0.077 nan 4.420 nan 0.000 0.220 70 P C 0.307 177.598 177.300 -0.015 0.000 1.152 70 P CA 0.657 63.750 63.100 -0.010 0.000 0.812 70 P CB 0.505 32.199 31.700 -0.011 0.000 0.792 71 V N 0.616 120.522 119.914 -0.013 0.000 2.443 71 V HA 0.528 4.647 4.120 -0.001 0.000 0.293 71 V C 0.173 176.266 176.094 -0.003 0.000 1.021 71 V CA -1.460 60.830 62.300 -0.018 0.000 0.848 71 V CB 1.223 33.032 31.823 -0.022 0.000 0.998 71 V HN 0.089 nan 8.190 nan 0.000 0.424 72 A N 4.072 126.886 122.820 -0.010 0.000 2.520 72 A HA 0.755 5.074 4.320 -0.001 0.000 0.245 72 A C 0.470 178.114 177.584 0.100 0.000 1.072 72 A CA 0.814 52.873 52.037 0.037 0.000 0.761 72 A CB 0.095 19.025 19.000 -0.117 0.000 1.004 72 A HN 1.866 nan 8.150 nan 0.000 0.499 73 A N 1.852 124.796 122.820 0.206 0.000 2.567 73 A HA 0.536 4.855 4.320 -0.001 0.000 0.291 73 A C -0.971 176.618 177.584 0.007 0.000 1.048 73 A CA -0.649 51.462 52.037 0.124 0.000 0.661 73 A CB 0.289 19.297 19.000 0.014 0.000 1.288 73 A HN 1.905 nan 8.150 nan 0.000 0.424 74 L N 0.952 122.136 121.223 -0.064 0.000 2.418 74 L HA 0.453 4.792 4.340 -0.001 0.000 0.274 74 L C 1.119 177.914 176.870 -0.124 0.000 1.135 74 L CA 0.705 55.457 54.840 -0.146 0.000 0.870 74 L CB 0.443 42.425 42.059 -0.127 0.000 1.154 74 L HN 0.871 nan 8.230 nan 0.000 0.462 75 K N 3.940 124.254 120.400 -0.143 0.000 2.244 75 K HA 0.470 4.790 4.320 -0.001 0.000 0.200 75 K C -0.153 176.348 176.600 -0.165 0.000 1.052 75 K CA 0.652 56.863 56.287 -0.127 0.000 0.980 75 K CB 0.360 32.800 32.500 -0.100 0.000 0.838 75 K HN 0.767 nan 8.250 nan 0.000 0.481 76 A N 0.702 123.394 122.820 -0.215 0.000 2.577 76 A HA 0.472 4.791 4.320 -0.001 0.000 0.297 76 A C -1.505 175.804 177.584 -0.457 0.000 1.060 76 A CA -0.748 51.115 52.037 -0.290 0.000 0.697 76 A CB 1.130 19.948 19.000 -0.303 0.000 1.281 76 A HN 0.147 nan 8.150 nan 0.000 0.402 77 M N 1.941 121.206 119.600 -0.558 0.000 2.129 77 M HA 0.569 5.048 4.480 -0.001 0.000 0.348 77 M C 0.172 175.903 176.300 -0.949 0.000 1.116 77 M CA -0.064 54.608 55.300 -1.047 0.000 1.022 77 M CB 1.642 33.485 32.600 -1.262 0.000 1.599 77 M HN 0.944 nan 8.290 nan 0.000 0.449 78 A N 4.210 126.436 122.820 -0.989 0.000 2.318 78 A HA 0.850 5.169 4.320 -0.001 0.000 0.324 78 A C -1.382 175.820 177.584 -0.637 0.000 1.170 78 A CA -0.468 51.113 52.037 -0.759 0.000 0.810 78 A CB 0.556 18.921 19.000 -1.058 0.000 1.198 78 A HN 0.726 nan 8.150 nan 0.000 0.484 79 F N 0.972 120.761 119.950 -0.269 0.000 2.469 79 F HA 0.564 5.090 4.527 -0.001 0.000 0.332 79 F C 0.723 176.347 175.800 -0.293 0.000 1.103 79 F CA -0.443 57.445 58.000 -0.188 0.000 0.979 79 F CB 1.854 40.746 39.000 -0.180 0.000 1.137 79 F HN 0.650 nan 8.300 nan 0.000 0.463 80 R N 2.485 122.844 120.500 -0.234 0.000 2.357 80 R HA 0.645 4.985 4.340 -0.001 0.000 0.296 80 R C -0.867 175.328 176.300 -0.176 0.000 1.052 80 R CA -0.538 55.191 56.100 -0.618 0.000 0.988 80 R CB 0.976 30.948 30.300 -0.547 0.000 1.025 80 R HN 0.639 nan 8.270 nan 0.000 0.469 81 V N 1.725 121.577 119.914 -0.104 0.000 3.093 81 V HA 0.433 4.553 4.120 -0.001 0.000 0.320 81 V C 1.143 177.324 176.094 0.145 0.000 1.093 81 V CA -0.782 61.550 62.300 0.052 0.000 1.016 81 V CB 1.778 33.657 31.823 0.093 0.000 1.096 81 V HN 0.928 nan 8.190 nan 0.000 0.452 82 R N 0.575 121.125 120.500 0.083 0.000 2.115 82 R HA 0.077 4.416 4.340 -0.001 0.000 0.226 82 R C 0.773 177.093 176.300 0.033 0.000 1.100 82 R CA 1.503 57.664 56.100 0.102 0.000 0.980 82 R CB -0.004 30.305 30.300 0.015 0.000 0.875 82 R HN 1.051 nan 8.270 nan 0.000 0.445 83 T N -4.833 109.633 114.554 -0.146 0.000 2.883 83 T HA 0.362 4.711 4.350 -0.001 0.000 0.301 83 T C -2.432 172.001 174.700 -0.445 0.000 1.158 83 T CA -1.982 59.791 62.100 -0.545 0.000 1.007 83 T CB 2.208 70.887 68.868 -0.315 0.000 1.186 83 T HN -0.265 nan 8.240 nan 0.000 0.499 84 P HA -0.107 nan 4.420 nan 0.000 0.216 84 P C 1.091 178.361 177.300 -0.050 0.000 1.154 84 P CA 1.252 64.261 63.100 -0.152 0.000 0.865 84 P CB 0.047 31.666 31.700 -0.134 0.000 0.789 85 E N -0.799 119.345 120.200 -0.094 0.000 2.204 85 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 85 E C 1.617 178.201 176.600 -0.027 0.000 0.990 85 E CA 0.938 57.310 56.400 -0.047 0.000 0.821 85 E CB -0.911 28.751 29.700 -0.062 0.000 0.750 85 E HN 0.347 nan 8.360 nan 0.000 0.477 86 D N -0.378 120.000 120.400 -0.037 0.000 2.264 86 D HA -0.080 4.560 4.640 -0.001 0.000 0.208 86 D C 1.698 178.004 176.300 0.011 0.000 0.966 86 D CA 0.559 54.541 54.000 -0.029 0.000 0.864 86 D CB 0.285 41.064 40.800 -0.036 0.000 0.933 86 D HN 0.094 nan 8.370 nan 0.000 0.499 87 V N 1.590 121.549 119.914 0.076 0.000 2.358 87 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 87 V C 1.987 178.144 176.094 0.104 0.000 1.047 87 V CA 1.463 63.845 62.300 0.137 0.000 1.035 87 V CB -0.318 31.629 31.823 0.206 0.000 0.658 87 V HN 0.054 nan 8.190 nan 0.000 0.452 88 D N 0.294 120.738 120.400 0.073 0.000 2.117 88 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 88 D C 2.226 178.557 176.300 0.053 0.000 0.987 88 D CA 1.250 55.289 54.000 0.064 0.000 0.829 88 D CB -0.154 40.672 40.800 0.043 0.000 0.961 88 D HN 0.434 nan 8.370 nan 0.000 0.460 89 K N 0.744 121.156 120.400 0.020 0.000 2.057 89 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 89 K C 2.172 178.779 176.600 0.010 0.000 1.049 89 K CA 1.149 57.437 56.287 0.002 0.000 0.931 89 K CB -0.070 32.401 32.500 -0.047 0.000 0.714 89 K HN 0.015 nan 8.250 nan 0.000 0.440 90 A N 1.385 124.183 122.820 -0.036 0.000 1.902 90 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 90 A C 2.082 179.792 177.584 0.210 0.000 1.181 90 A CA 1.729 53.742 52.037 -0.040 0.000 0.623 90 A CB -0.477 18.364 19.000 -0.265 0.000 0.818 90 A HN 0.395 nan 8.150 nan 0.000 0.443 91 E N -0.231 120.075 120.200 0.176 0.000 2.058 91 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 91 E C 2.149 178.860 176.600 0.185 0.000 0.997 91 E CA 1.162 57.682 56.400 0.201 0.000 0.801 91 E CB -0.266 29.526 29.700 0.154 0.000 0.746 91 E HN 0.546 nan 8.360 nan 0.000 0.450 92 A N -0.014 122.889 122.820 0.137 0.000 1.933 92 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 92 A C 2.015 179.661 177.584 0.103 0.000 1.175 92 A CA 1.418 53.515 52.037 0.101 0.000 0.628 92 A CB -0.864 18.180 19.000 0.072 0.000 0.814 92 A HN 0.542 nan 8.150 nan 0.000 0.444 93 Y N -1.130 119.158 120.300 -0.021 0.000 2.114 93 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 93 Y C 2.223 178.034 175.900 -0.148 0.000 1.143 93 Y CA 2.215 60.242 58.100 -0.123 0.000 1.135 93 Y CB -0.441 37.885 38.460 -0.224 0.000 0.980 93 Y HN 0.381 nan 8.280 nan 0.000 0.499 94 Y N -0.139 120.281 120.300 0.200 0.000 2.314 94 Y HA -0.229 4.320 4.550 -0.001 0.000 0.293 94 Y C 2.541 178.470 175.900 0.049 0.000 1.129 94 Y CA 1.319 59.501 58.100 0.137 0.000 1.201 94 Y CB -0.367 38.213 38.460 0.199 0.000 0.999 94 Y HN 0.164 nan 8.280 nan 0.000 0.541 95 Q N 0.384 120.286 119.800 0.171 0.000 2.061 95 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 95 Q C 2.203 178.211 176.000 0.014 0.000 0.984 95 Q CA 1.713 57.569 55.803 0.088 0.000 0.846 95 Q CB -0.454 28.331 28.738 0.078 0.000 0.902 95 Q HN 0.611 nan 8.270 nan 0.000 0.421 96 E N 0.290 120.465 120.200 -0.042 0.000 2.110 96 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 96 E C 1.884 178.407 176.600 -0.129 0.000 0.988 96 E CA 0.515 56.855 56.400 -0.101 0.000 0.804 96 E CB -0.030 29.573 29.700 -0.162 0.000 0.745 96 E HN 0.274 nan 8.360 nan 0.000 0.458 97 L N -0.406 120.719 121.223 -0.163 0.000 2.551 97 L HA 0.027 4.366 4.340 -0.001 0.000 0.228 97 L C 1.450 178.288 176.870 -0.054 0.000 1.153 97 L CA 0.569 55.326 54.840 -0.139 0.000 0.851 97 L CB -0.188 41.772 42.059 -0.166 0.000 0.959 97 L HN 0.462 nan 8.230 nan 0.000 0.451 98 G N -0.812 107.976 108.800 -0.019 0.000 2.147 98 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 98 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 98 G C 0.190 175.104 174.900 0.024 0.000 1.005 98 G CA 0.010 45.109 45.100 -0.001 0.000 0.713 98 G HN 0.338 nan 8.290 nan 0.000 0.515 99 C N 0.107 119.451 119.300 0.072 0.000 2.466 99 C HA 0.641 5.100 4.460 -0.001 0.000 0.379 99 C C 1.325 176.365 174.990 0.083 0.000 1.251 99 C CA -0.858 58.215 59.018 0.090 0.000 2.263 99 C CB 0.974 28.832 27.740 0.197 0.000 2.511 99 C HN 0.654 nan 8.230 nan 0.000 0.573 100 R N 1.620 122.149 120.500 0.049 0.000 2.449 100 R HA 0.335 4.675 4.340 -0.001 0.000 0.296 100 R C 0.153 176.490 176.300 0.062 0.000 1.047 100 R CA 0.580 56.707 56.100 0.046 0.000 1.018 100 R CB 0.390 30.702 30.300 0.021 0.000 0.962 100 R HN 0.980 nan 8.270 nan 0.000 0.428 101 T N 0.486 115.091 114.554 0.085 0.000 2.907 101 T HA 0.408 4.757 4.350 -0.001 0.000 0.292 101 T C -0.780 173.998 174.700 0.130 0.000 1.043 101 T CA -0.954 61.212 62.100 0.110 0.000 1.003 101 T CB 1.992 70.948 68.868 0.147 0.000 1.084 101 T HN 0.662 nan 8.240 nan 0.000 0.483 102 E N 0.656 120.966 120.200 0.183 0.000 2.278 102 E HA 0.494 4.843 4.350 -0.001 0.000 0.272 102 E C -1.259 175.551 176.600 0.350 0.000 0.890 102 E CA -0.802 55.750 56.400 0.252 0.000 0.770 102 E CB 1.796 31.688 29.700 0.321 0.000 1.212 102 E HN 0.620 nan 8.360 nan 0.000 0.415 103 R N 3.213 123.847 120.500 0.223 0.000 2.393 103 R HA 0.433 4.772 4.340 -0.001 0.000 0.310 103 R C -1.028 175.294 176.300 0.038 0.000 0.968 103 R CA -0.378 55.835 56.100 0.189 0.000 0.867 103 R CB 0.955 31.339 30.300 0.141 0.000 1.124 103 R HN 0.424 nan 8.270 nan 0.000 0.450 104 R N 4.227 124.699 120.500 -0.047 0.000 2.422 104 R HA 0.178 4.517 4.340 -0.001 0.000 0.307 104 R C 0.070 176.317 176.300 -0.088 0.000 1.004 104 R CA -0.882 55.079 56.100 -0.232 0.000 0.882 104 R CB 1.558 31.424 30.300 -0.724 0.000 1.164 104 R HN 0.481 nan 8.270 nan 0.000 0.489 105 K N 0.675 121.048 120.400 -0.044 0.000 2.211 105 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 105 K C 0.647 177.240 176.600 -0.013 0.000 1.047 105 K CA 1.389 57.675 56.287 -0.001 0.000 0.935 105 K CB 0.183 32.683 32.500 -0.001 0.000 0.728 105 K HN 0.472 nan 8.250 nan 0.000 0.452 106 D N -0.574 119.788 120.400 -0.063 0.000 2.363 106 D HA 0.161 4.800 4.640 -0.001 0.000 0.214 106 D C 0.472 176.724 176.300 -0.081 0.000 1.093 106 D CA 0.626 54.586 54.000 -0.067 0.000 0.837 106 D CB 0.535 41.286 40.800 -0.082 0.000 0.948 106 D HN 0.234 nan 8.370 nan 0.000 0.507 107 G N 0.507 109.256 108.800 -0.084 0.000 2.746 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.685 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.685 107 G C -0.034 174.793 174.900 -0.120 0.000 1.350 107 G CA -0.727 44.359 45.100 -0.024 0.000 0.837 107 G HN 0.164 nan 8.290 nan 0.000 0.564 108 F N -0.009 119.961 119.950 0.033 0.000 2.678 108 F HA 0.398 4.924 4.527 -0.001 0.000 0.291 108 F C 1.657 177.475 175.800 0.029 0.000 1.123 108 F CA 0.984 59.007 58.000 0.038 0.000 1.395 108 F CB 0.748 39.785 39.000 0.062 0.000 1.121 108 F HN 0.702 nan 8.300 nan 0.000 0.592 109 V N -2.662 117.371 119.914 0.199 0.000 3.102 109 V HA 0.472 4.591 4.120 -0.001 0.000 0.312 109 V C -0.407 175.701 176.094 0.024 0.000 1.135 109 V CA -1.785 60.604 62.300 0.148 0.000 1.022 109 V CB 1.525 33.428 31.823 0.132 0.000 1.056 109 V HN -0.128 nan 8.190 nan 0.000 0.436 110 K N 1.007 121.371 120.400 -0.060 0.000 2.414 110 K HA 0.446 4.765 4.320 -0.001 0.000 0.272 110 K C 1.190 177.441 176.600 -0.581 0.000 0.993 110 K CA 0.888 56.894 56.287 -0.468 0.000 0.964 110 K CB 0.423 32.382 32.500 -0.903 0.000 0.925 110 K HN 1.665 nan 8.250 nan 0.000 0.487 111 G N 1.533 109.917 108.800 -0.692 0.000 2.184 111 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.264 111 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.264 111 G C 0.005 174.665 174.900 -0.401 0.000 0.975 111 G CA -0.151 44.473 45.100 -0.793 0.000 0.642 111 G HN 0.431 nan 8.290 nan 0.000 0.536 112 I N 0.813 121.209 120.570 -0.291 0.000 2.465 112 I HA 0.587 4.757 4.170 -0.001 0.000 0.291 112 I C 1.196 177.249 176.117 -0.107 0.000 1.014 112 I CA -0.011 61.133 61.300 -0.260 0.000 1.093 112 I CB 1.130 38.933 38.000 -0.327 0.000 1.267 112 I HN 0.104 nan 8.210 nan 0.000 0.431 113 G N 3.787 112.577 108.800 -0.016 0.000 2.975 113 G HA2 0.049 4.008 3.960 -0.001 0.000 0.159 113 G HA3 0.049 4.008 3.960 -0.001 0.000 0.159 113 G C -0.415 174.553 174.900 0.113 0.000 1.525 113 G CA -0.105 45.019 45.100 0.039 0.000 1.075 113 G HN 0.564 nan 8.290 nan 0.000 0.574 114 D N 0.771 121.261 120.400 0.150 0.000 2.581 114 D HA 0.398 5.037 4.640 -0.001 0.000 0.238 114 D C 0.102 176.571 176.300 0.280 0.000 1.145 114 D CA 0.917 55.023 54.000 0.177 0.000 0.866 114 D CB 0.251 41.156 40.800 0.174 0.000 1.151 114 D HN 0.553 nan 8.370 nan 0.000 0.500 115 A N 3.492 126.487 122.820 0.292 0.000 2.572 115 A HA 0.621 4.940 4.320 -0.001 0.000 0.295 115 A C -1.720 176.150 177.584 0.476 0.000 1.072 115 A CA -0.842 51.456 52.037 0.435 0.000 0.691 115 A CB 1.457 20.763 19.000 0.511 0.000 1.291 115 A HN 0.532 nan 8.150 nan 0.000 0.404 116 L N 1.267 122.769 121.223 0.464 0.000 2.333 116 L HA 0.702 5.041 4.340 -0.001 0.000 0.280 116 L C -0.260 176.792 176.870 0.303 0.000 1.004 116 L CA -0.110 54.978 54.840 0.415 0.000 0.820 116 L CB 1.355 43.639 42.059 0.375 0.000 1.247 116 L HN 0.758 nan 8.230 nan 0.000 0.416 117 R N 3.934 124.530 120.500 0.161 0.000 2.532 117 R HA 0.837 5.176 4.340 -0.001 0.000 0.295 117 R C -1.183 175.112 176.300 -0.008 0.000 0.968 117 R CA -0.824 55.214 56.100 -0.103 0.000 0.916 117 R CB 2.178 32.136 30.300 -0.569 0.000 1.124 117 R HN 0.575 nan 8.270 nan 0.000 0.463 118 V N -1.385 118.497 119.914 -0.053 0.000 2.962 118 V HA 0.462 4.581 4.120 -0.001 0.000 0.313 118 V C -0.633 175.405 176.094 -0.093 0.000 1.099 118 V CA -1.076 61.176 62.300 -0.080 0.000 0.971 118 V CB 2.246 33.908 31.823 -0.268 0.000 1.028 118 V HN 0.726 nan 8.190 nan 0.000 0.430 119 E N 3.388 123.548 120.200 -0.067 0.000 2.001 119 E HA 0.260 4.609 4.350 -0.001 0.000 0.279 119 E C -0.718 175.839 176.600 -0.073 0.000 1.045 119 E CA -0.443 55.911 56.400 -0.077 0.000 0.833 119 E CB 0.790 30.453 29.700 -0.062 0.000 1.077 119 E HN 0.918 nan 8.360 nan 0.000 0.397 120 D N 3.344 123.674 120.400 -0.115 0.000 2.398 120 D HA 0.043 4.682 4.640 -0.001 0.000 0.247 120 D C -1.740 174.480 176.300 -0.134 0.000 1.227 120 D CA -2.006 51.947 54.000 -0.077 0.000 0.980 120 D CB 0.622 41.324 40.800 -0.164 0.000 1.106 120 D HN 0.025 nan 8.370 nan 0.000 0.493 121 P HA -0.005 nan 4.420 nan 0.000 0.223 121 P C 0.951 178.102 177.300 -0.247 0.000 1.144 121 P CA 0.986 63.904 63.100 -0.303 0.000 0.783 121 P CB 0.081 31.474 31.700 -0.511 0.000 0.771 122 L N -2.855 118.241 121.223 -0.211 0.000 2.607 122 L HA 0.323 4.662 4.340 -0.001 0.000 0.228 122 L C 1.389 178.228 176.870 -0.052 0.000 1.123 122 L CA 0.518 55.344 54.840 -0.023 0.000 0.890 122 L CB -0.652 41.511 42.059 0.174 0.000 1.103 122 L HN 0.102 nan 8.230 nan 0.000 0.468 123 G N -0.035 108.684 108.800 -0.135 0.000 2.141 123 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.242 123 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.242 123 G C 0.012 174.692 174.900 -0.367 0.000 0.982 123 G CA -0.410 44.539 45.100 -0.252 0.000 0.662 123 G HN 0.180 nan 8.290 nan 0.000 0.527 124 F N 1.750 121.578 119.950 -0.203 0.000 2.385 124 F HA 0.518 5.044 4.527 -0.001 0.000 0.336 124 F C -1.579 174.113 175.800 -0.179 0.000 1.100 124 F CA -2.321 55.568 58.000 -0.185 0.000 1.116 124 F CB 1.706 40.589 39.000 -0.195 0.000 1.166 124 F HN -0.139 nan 8.300 nan 0.000 0.511 125 P HA 0.082 nan 4.420 nan 0.000 0.280 125 P C -1.334 176.019 177.300 0.089 0.000 1.386 125 P CA -0.039 63.054 63.100 -0.012 0.000 0.899 125 P CB 0.031 31.676 31.700 -0.091 0.000 1.098 126 Y N 1.467 121.681 120.300 -0.144 0.000 2.323 126 Y HA 0.388 4.937 4.550 -0.001 0.000 0.331 126 Y C 1.036 176.726 175.900 -0.349 0.000 1.092 126 Y CA -1.361 56.600 58.100 -0.232 0.000 1.150 126 Y CB 1.315 39.689 38.460 -0.144 0.000 1.200 126 Y HN 0.393 nan 8.280 nan 0.000 0.472 127 E N 2.723 122.709 120.200 -0.356 0.000 2.212 127 E HA 0.563 4.913 4.350 -0.001 0.000 0.268 127 E C -1.938 174.412 176.600 -0.416 0.000 0.902 127 E CA -0.547 55.690 56.400 -0.271 0.000 0.779 127 E CB 1.053 30.636 29.700 -0.195 0.000 1.172 127 E HN 0.392 nan 8.360 nan 0.000 0.409 128 F N 4.191 124.284 119.950 0.239 0.000 2.529 128 F HA 0.516 5.042 4.527 -0.001 0.000 0.320 128 F C -0.600 175.403 175.800 0.339 0.000 1.118 128 F CA -0.777 57.367 58.000 0.241 0.000 0.915 128 F CB 1.269 40.382 39.000 0.188 0.000 1.161 128 F HN 0.385 nan 8.300 nan 0.000 0.445 129 F N 1.318 121.467 119.950 0.332 0.000 2.654 129 F HA 0.580 5.106 4.527 -0.001 0.000 0.308 129 F C -0.953 175.024 175.800 0.294 0.000 1.108 129 F CA -1.251 56.921 58.000 0.286 0.000 0.957 129 F CB 1.104 40.247 39.000 0.238 0.000 1.309 129 F HN 0.390 nan 8.300 nan 0.000 0.446 130 F N 1.094 121.158 119.950 0.191 0.000 2.479 130 F HA 0.417 4.943 4.527 -0.001 0.000 0.280 130 F C 0.816 176.810 175.800 0.322 0.000 0.982 130 F CA 0.569 58.631 58.000 0.104 0.000 1.276 130 F CB 0.119 39.173 39.000 0.091 0.000 1.137 130 F HN 0.374 nan 8.300 nan 0.000 0.660 131 E N 2.014 122.386 120.200 0.287 0.000 2.344 131 E HA 0.204 4.554 4.350 -0.001 0.000 0.270 131 E C -0.402 176.270 176.600 0.120 0.000 1.021 131 E CA 0.307 56.770 56.400 0.105 0.000 0.887 131 E CB 0.870 30.698 29.700 0.213 0.000 0.997 131 E HN 0.177 nan 8.360 nan 0.000 0.429 132 T N 1.171 115.735 114.554 0.016 0.000 2.932 132 T HA 0.214 4.563 4.350 -0.001 0.000 0.318 132 T C -0.861 173.863 174.700 0.040 0.000 1.265 132 T CA -0.641 61.454 62.100 -0.009 0.000 1.036 132 T CB 1.238 70.108 68.868 0.003 0.000 1.209 132 T HN 0.238 nan 8.240 nan 0.000 0.484 133 T N 4.324 118.869 114.554 -0.014 0.000 2.769 133 T HA 0.234 4.583 4.350 -0.001 0.000 0.293 133 T C 0.213 175.043 174.700 0.217 0.000 0.931 133 T CA 0.078 62.207 62.100 0.048 0.000 1.139 133 T CB -0.409 68.434 68.868 -0.043 0.000 0.881 133 T HN 0.512 nan 8.240 nan 0.000 0.532 134 H N 1.260 120.367 119.070 0.062 0.000 2.732 134 H HA 0.410 4.965 4.556 -0.001 0.000 0.351 134 H C 0.612 175.996 175.328 0.094 0.000 1.090 134 H CA -0.821 55.299 56.048 0.121 0.000 1.431 134 H CB 0.814 30.680 29.762 0.174 0.000 1.447 134 H HN 0.442 nan 8.280 nan 0.000 0.582 135 V N -0.204 119.820 119.914 0.182 0.000 3.155 135 V HA 0.268 4.387 4.120 -0.001 0.000 0.313 135 V C 0.032 176.171 176.094 0.076 0.000 1.162 135 V CA -1.289 61.068 62.300 0.095 0.000 1.048 135 V CB 1.880 33.711 31.823 0.013 0.000 1.092 135 V HN 0.800 nan 8.190 nan 0.000 0.447 136 E N 1.336 121.556 120.200 0.034 0.000 2.406 136 E HA 0.059 4.408 4.350 -0.001 0.000 0.258 136 E C 0.101 176.691 176.600 -0.017 0.000 1.043 136 E CA -0.174 56.232 56.400 0.010 0.000 0.929 136 E CB 0.427 30.119 29.700 -0.013 0.000 0.969 136 E HN 0.619 nan 8.360 nan 0.000 0.462 137 R N 5.187 125.690 120.500 0.004 0.000 2.296 137 R HA 0.060 4.400 4.340 -0.001 0.000 0.323 137 R C 0.544 176.804 176.300 -0.068 0.000 1.067 137 R CA -0.164 55.929 56.100 -0.011 0.000 0.946 137 R CB 0.311 30.610 30.300 -0.002 0.000 0.991 137 R HN 0.672 nan 8.270 nan 0.000 0.448 138 L N 5.348 126.417 121.223 -0.256 0.000 2.627 138 L HA 0.006 4.345 4.340 -0.001 0.000 0.232 138 L C 1.756 177.995 176.870 -1.052 0.000 1.150 138 L CA -0.229 54.276 54.840 -0.559 0.000 0.917 138 L CB -0.581 41.078 42.059 -0.667 0.000 1.104 138 L HN 0.732 nan 8.230 nan 0.000 0.445 139 H N -0.165 118.441 119.070 -0.774 0.000 2.489 139 H HA -0.103 4.452 4.556 -0.001 0.000 0.293 139 H C 1.345 176.314 175.328 -0.598 0.000 1.066 139 H CA 1.073 56.703 56.048 -0.697 0.000 1.305 139 H CB -0.081 29.554 29.762 -0.212 0.000 1.386 139 H HN 0.437 nan 8.280 nan 0.000 0.551 140 M N 0.660 119.688 119.600 -0.954 0.000 2.496 140 M HA 0.223 4.703 4.480 -0.001 0.000 0.330 140 M C 0.098 176.099 176.300 -0.498 0.000 1.133 140 M CA -0.199 54.651 55.300 -0.750 0.000 0.964 140 M CB 0.938 33.231 32.600 -0.512 0.000 1.401 140 M HN -0.115 nan 8.290 nan 0.000 0.520 141 R N 0.641 120.869 120.500 -0.453 0.000 4.164 141 R HA 0.096 4.436 4.340 -0.001 0.000 0.195 141 R C -0.031 176.392 176.300 0.204 0.000 1.712 141 R CA 0.097 56.139 56.100 -0.096 0.000 1.457 141 R CB -0.958 29.274 30.300 -0.113 0.000 1.387 141 R HN 0.386 nan 8.270 nan 0.000 0.785 142 Y N 0.579 121.039 120.300 0.267 0.000 2.574 142 Y HA -0.171 4.378 4.550 -0.001 0.000 0.294 142 Y C 1.949 177.965 175.900 0.192 0.000 1.142 142 Y CA 1.037 59.273 58.100 0.226 0.000 1.314 142 Y CB -0.016 38.472 38.460 0.046 0.000 0.991 142 Y HN 0.387 nan 8.280 nan 0.000 0.555 143 D N -0.115 120.450 120.400 0.276 0.000 2.310 143 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 143 D C 1.360 177.778 176.300 0.197 0.000 0.965 143 D CA 1.075 55.191 54.000 0.193 0.000 0.879 143 D CB -0.366 40.513 40.800 0.132 0.000 0.921 143 D HN 0.395 nan 8.370 nan 0.000 0.510 144 L N -1.304 120.078 121.223 0.263 0.000 2.664 144 L HA 0.176 4.515 4.340 -0.001 0.000 0.233 144 L C 0.314 177.351 176.870 0.277 0.000 1.113 144 L CA -0.589 54.419 54.840 0.280 0.000 0.896 144 L CB -0.086 42.173 42.059 0.334 0.000 1.163 144 L HN -0.105 nan 8.230 nan 0.000 0.497 145 Y N 1.950 122.304 120.300 0.091 0.000 2.544 145 Y HA 0.086 4.636 4.550 -0.001 0.000 0.330 145 Y C 0.888 176.745 175.900 -0.073 0.000 1.136 145 Y CA -0.131 57.867 58.100 -0.169 0.000 1.417 145 Y CB 0.792 39.173 38.460 -0.131 0.000 1.229 145 Y HN -0.059 nan 8.280 nan 0.000 0.532 146 S N 4.212 119.653 115.700 -0.432 0.000 2.632 146 S HA 0.509 4.978 4.470 -0.001 0.000 0.271 146 S C 1.109 175.494 174.600 -0.358 0.000 1.260 146 S CA -0.277 57.746 58.200 -0.296 0.000 1.010 146 S CB 1.222 64.255 63.200 -0.278 0.000 0.965 146 S HN 0.961 nan 8.310 nan 0.000 0.534 147 A N 2.769 125.509 122.820 -0.134 0.000 2.125 147 A HA 0.168 4.487 4.320 -0.001 0.000 0.219 147 A C 1.549 179.079 177.584 -0.089 0.000 1.156 147 A CA 1.347 53.360 52.037 -0.041 0.000 0.671 147 A CB -0.929 18.076 19.000 0.008 0.000 0.794 147 A HN 1.126 nan 8.150 nan 0.000 0.459 148 G N -0.637 108.052 108.800 -0.184 0.000 3.805 148 G HA2 0.377 4.337 3.960 -0.001 0.000 0.290 148 G HA3 0.377 4.337 3.960 -0.001 0.000 0.290 148 G C -0.073 174.658 174.900 -0.281 0.000 1.077 148 G CA -0.111 44.880 45.100 -0.182 0.000 0.852 148 G HN 0.361 nan 8.290 nan 0.000 0.531 149 E N 1.068 120.978 120.200 -0.484 0.000 2.558 149 E HA 0.091 4.440 4.350 -0.001 0.000 0.255 149 E C 0.269 176.669 176.600 -0.334 0.000 0.968 149 E CA 0.091 56.148 56.400 -0.572 0.000 0.939 149 E CB 0.208 29.172 29.700 -1.227 0.000 0.921 149 E HN 0.197 nan 8.360 nan 0.000 0.477 150 L N 5.803 126.894 121.223 -0.219 0.000 2.278 150 L HA 0.128 4.467 4.340 -0.001 0.000 0.287 150 L C 1.241 178.127 176.870 0.027 0.000 1.072 150 L CA -0.542 54.243 54.840 -0.092 0.000 0.819 150 L CB 0.780 42.730 42.059 -0.183 0.000 1.176 150 L HN 0.615 nan 8.230 nan 0.000 0.435 151 V N 0.763 120.705 119.914 0.047 0.000 3.125 151 V HA 0.283 4.402 4.120 -0.001 0.000 0.249 151 V C 0.814 177.021 176.094 0.189 0.000 1.113 151 V CA 0.207 62.576 62.300 0.115 0.000 1.106 151 V CB -0.134 31.608 31.823 -0.135 0.000 0.768 151 V HN 0.824 nan 8.190 nan 0.000 0.468 152 R N -0.123 120.496 120.500 0.199 0.000 2.680 152 R HA 0.587 4.927 4.340 -0.001 0.000 0.269 152 R C -1.819 174.594 176.300 0.188 0.000 1.026 152 R CA -0.911 55.294 56.100 0.175 0.000 0.889 152 R CB 2.242 32.609 30.300 0.112 0.000 1.241 152 R HN 0.219 nan 8.270 nan 0.000 0.463 153 L N 1.367 122.608 121.223 0.030 0.000 2.319 153 L HA 0.176 4.515 4.340 -0.001 0.000 0.280 153 L C 0.249 176.925 176.870 -0.323 0.000 1.099 153 L CA 0.770 55.401 54.840 -0.348 0.000 0.828 153 L CB 1.001 42.840 42.059 -0.367 0.000 1.150 153 L HN 0.756 nan 8.230 nan 0.000 0.442 154 D N 1.949 122.084 120.400 -0.441 0.000 2.490 154 D HA 0.098 4.737 4.640 -0.001 0.000 0.244 154 D C -0.259 175.771 176.300 -0.450 0.000 0.979 154 D CA 0.989 54.783 54.000 -0.343 0.000 0.924 154 D CB 0.328 40.966 40.800 -0.270 0.000 1.075 154 D HN 0.762 nan 8.370 nan 0.000 0.488 155 H N -3.025 115.632 119.070 -0.689 0.000 2.967 155 H HA 0.278 4.834 4.556 -0.001 0.000 0.318 155 H C -1.481 173.436 175.328 -0.685 0.000 1.375 155 H CA -0.861 54.718 56.048 -0.783 0.000 1.132 155 H CB -0.079 29.139 29.762 -0.906 0.000 1.848 155 H HN -0.100 nan 8.280 nan 0.000 0.524 156 F N 0.372 120.236 119.950 -0.144 0.000 2.541 156 F HA 0.467 4.993 4.527 -0.001 0.000 0.331 156 F C 0.524 176.241 175.800 -0.138 0.000 1.057 156 F CA -0.910 56.971 58.000 -0.198 0.000 0.975 156 F CB 1.336 40.192 39.000 -0.240 0.000 1.246 156 F HN 0.528 nan 8.300 nan 0.000 0.484 157 N N 1.073 119.703 118.700 -0.117 0.000 2.397 157 N HA 0.221 4.960 4.740 -0.001 0.000 0.291 157 N C -1.848 173.522 175.510 -0.233 0.000 1.065 157 N CA -0.423 52.450 53.050 -0.296 0.000 0.884 157 N CB 1.817 39.875 38.487 -0.715 0.000 1.551 157 N HN 0.711 nan 8.380 nan 0.000 0.487 158 Q N 1.377 121.032 119.800 -0.243 0.000 2.312 158 Q HA 0.492 4.832 4.340 -0.001 0.000 0.263 158 Q C -0.530 175.421 176.000 -0.083 0.000 0.995 158 Q CA -0.949 54.708 55.803 -0.244 0.000 0.853 158 Q CB 2.723 31.040 28.738 -0.700 0.000 1.300 158 Q HN 0.295 nan 8.270 nan 0.000 0.448 159 V N 1.939 121.930 119.914 0.129 0.000 2.432 159 V HA 0.493 4.612 4.120 -0.001 0.000 0.275 159 V C 0.020 176.244 176.094 0.216 0.000 1.043 159 V CA -0.184 62.189 62.300 0.122 0.000 0.925 159 V CB 1.373 33.261 31.823 0.107 0.000 0.985 159 V HN 0.781 nan 8.190 nan 0.000 0.466 160 T N 6.140 120.763 114.554 0.115 0.000 2.956 160 T HA 0.462 4.812 4.350 -0.001 0.000 0.312 160 T C -2.165 172.563 174.700 0.046 0.000 1.151 160 T CA -1.290 60.884 62.100 0.123 0.000 1.024 160 T CB 2.401 71.363 68.868 0.157 0.000 1.140 160 T HN 0.439 nan 8.240 nan 0.000 0.473 161 P HA 0.088 nan 4.420 nan 0.000 0.221 161 P C 0.041 177.335 177.300 -0.011 0.000 1.150 161 P CA 0.889 63.991 63.100 0.004 0.000 0.800 161 P CB 0.237 31.933 31.700 -0.006 0.000 0.787 162 D N -0.311 120.084 120.400 -0.008 0.000 2.438 162 D HA 0.133 4.773 4.640 -0.001 0.000 0.257 162 D C 1.125 177.416 176.300 -0.015 0.000 1.148 162 D CA -0.635 53.354 54.000 -0.019 0.000 0.902 162 D CB 1.042 41.833 40.800 -0.016 0.000 1.062 162 D HN -0.308 nan 8.370 nan 0.000 0.518 163 V N 4.868 124.763 119.914 -0.033 0.000 2.295 163 V HA -0.094 4.025 4.120 -0.001 0.000 0.246 163 V C -0.801 175.286 176.094 -0.013 0.000 1.049 163 V CA 1.403 63.684 62.300 -0.030 0.000 1.024 163 V CB -1.126 30.669 31.823 -0.047 0.000 0.648 163 V HN 0.480 nan 8.190 nan 0.000 0.447 164 P HA -0.177 nan 4.420 nan 0.000 0.216 164 P C 1.728 179.040 177.300 0.020 0.000 1.150 164 P CA 1.440 64.542 63.100 0.005 0.000 0.837 164 P CB -0.091 31.608 31.700 -0.002 0.000 0.786 165 R N -0.189 120.321 120.500 0.017 0.000 2.073 165 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 165 R C 2.340 178.684 176.300 0.073 0.000 1.134 165 R CA 2.051 58.170 56.100 0.031 0.000 0.952 165 R CB -1.236 29.070 30.300 0.010 0.000 0.850 165 R HN 0.159 nan 8.270 nan 0.000 0.433 166 G N 0.469 109.312 108.800 0.073 0.000 2.403 166 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 166 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 166 G C 1.474 176.445 174.900 0.118 0.000 1.154 166 G CA 0.534 45.719 45.100 0.142 0.000 0.784 166 G HN 0.337 nan 8.290 nan 0.000 0.538 167 R N 0.568 121.094 120.500 0.043 0.000 2.096 167 R HA -0.109 4.230 4.340 -0.001 0.000 0.240 167 R C 2.455 178.773 176.300 0.031 0.000 1.139 167 R CA 1.827 57.935 56.100 0.015 0.000 0.952 167 R CB -0.330 29.981 30.300 0.017 0.000 0.854 167 R HN 0.258 nan 8.270 nan 0.000 0.436 168 K N -0.142 120.294 120.400 0.060 0.000 2.032 168 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 168 K C 2.151 178.809 176.600 0.096 0.000 1.048 168 K CA 1.902 58.229 56.287 0.067 0.000 0.927 168 K CB -0.522 32.018 32.500 0.067 0.000 0.712 168 K HN 0.307 nan 8.250 nan 0.000 0.441 169 Y N 1.575 121.887 120.300 0.019 0.000 2.128 169 Y HA -0.201 4.348 4.550 -0.001 0.000 0.284 169 Y C 1.880 177.823 175.900 0.071 0.000 1.154 169 Y CA 1.577 59.701 58.100 0.039 0.000 1.149 169 Y CB -0.526 37.949 38.460 0.025 0.000 0.976 169 Y HN 0.020 nan 8.280 nan 0.000 0.505 170 L N 0.103 121.100 121.223 -0.376 0.000 2.141 170 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 170 L C 2.382 179.208 176.870 -0.073 0.000 1.094 170 L CA 1.473 56.064 54.840 -0.414 0.000 0.763 170 L CB -0.489 41.309 42.059 -0.435 0.000 0.908 170 L HN 0.292 nan 8.230 nan 0.000 0.437 171 E N 0.009 120.191 120.200 -0.030 0.000 2.072 171 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 171 E C 1.646 178.247 176.600 0.002 0.000 0.985 171 E CA 1.123 57.532 56.400 0.014 0.000 0.801 171 E CB 0.014 29.726 29.700 0.021 0.000 0.750 171 E HN 0.430 nan 8.360 nan 0.000 0.452 172 D N 0.833 121.242 120.400 0.014 0.000 2.144 172 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 172 D C 1.851 178.166 176.300 0.026 0.000 0.984 172 D CA 0.656 54.689 54.000 0.054 0.000 0.834 172 D CB -0.117 40.757 40.800 0.124 0.000 0.955 172 D HN 0.137 nan 8.370 nan 0.000 0.465 173 L N -0.642 120.553 121.223 -0.045 0.000 2.456 173 L HA -0.012 4.327 4.340 -0.001 0.000 0.224 173 L C 1.384 178.136 176.870 -0.198 0.000 1.148 173 L CA 1.045 55.777 54.840 -0.180 0.000 0.825 173 L CB 0.006 41.998 42.059 -0.112 0.000 0.937 173 L HN 0.269 nan 8.230 nan 0.000 0.450 174 G N -1.488 107.236 108.800 -0.128 0.000 2.192 174 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.193 174 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.193 174 G C 0.129 174.861 174.900 -0.279 0.000 0.999 174 G CA -0.529 44.440 45.100 -0.220 0.000 0.659 174 G HN 0.143 nan 8.290 nan 0.000 0.503 175 F N 1.091 120.907 119.950 -0.222 0.000 2.471 175 F HA 0.682 5.209 4.527 -0.001 0.000 0.353 175 F C 1.094 176.777 175.800 -0.195 0.000 1.113 175 F CA -0.181 57.682 58.000 -0.227 0.000 1.262 175 F CB 0.750 39.636 39.000 -0.189 0.000 1.146 175 F HN -0.106 nan 8.300 nan 0.000 0.578 176 R N 1.728 122.168 120.500 -0.100 0.000 2.338 176 R HA 0.457 4.796 4.340 -0.001 0.000 0.317 176 R C -1.248 175.115 176.300 0.104 0.000 0.968 176 R CA -0.750 55.319 56.100 -0.052 0.000 0.849 176 R CB 1.322 31.523 30.300 -0.165 0.000 1.128 176 R HN 0.391 nan 8.270 nan 0.000 0.448 177 V N 3.397 123.381 119.914 0.117 0.000 2.572 177 V HA 0.081 4.200 4.120 -0.001 0.000 0.291 177 V C 1.258 177.464 176.094 0.186 0.000 1.039 177 V CA 0.652 63.046 62.300 0.158 0.000 1.055 177 V CB 1.145 33.044 31.823 0.126 0.000 0.969 177 V HN 1.052 nan 8.190 nan 0.000 0.482 178 T N 1.209 115.895 114.554 0.221 0.000 3.056 178 T HA 0.309 4.658 4.350 -0.001 0.000 0.241 178 T C 0.371 175.176 174.700 0.175 0.000 1.006 178 T CA -0.105 62.111 62.100 0.193 0.000 1.115 178 T CB 0.442 69.406 68.868 0.160 0.000 0.939 178 T HN 0.626 nan 8.240 nan 0.000 0.462 179 E N 1.304 121.620 120.200 0.194 0.000 2.408 179 E HA 0.549 4.898 4.350 -0.001 0.000 0.275 179 E C -1.726 175.085 176.600 0.351 0.000 0.935 179 E CA -0.872 55.634 56.400 0.177 0.000 0.775 179 E CB 2.221 31.884 29.700 -0.061 0.000 1.277 179 E HN 0.503 nan 8.360 nan 0.000 0.455 180 D N 0.027 120.636 120.400 0.348 0.000 2.643 180 D HA 0.466 5.105 4.640 -0.001 0.000 0.283 180 D C -0.899 175.655 176.300 0.424 0.000 1.242 180 D CA -0.621 53.648 54.000 0.448 0.000 0.863 180 D CB 0.792 41.773 40.800 0.302 0.000 1.382 180 D HN 0.332 nan 8.370 nan 0.000 0.444 181 I N 0.250 121.072 120.570 0.420 0.000 2.447 181 I HA 0.339 4.508 4.170 -0.001 0.000 0.287 181 I C -0.311 176.020 176.117 0.358 0.000 1.023 181 I CA -0.470 61.050 61.300 0.366 0.000 1.083 181 I CB 1.666 39.865 38.000 0.332 0.000 1.245 181 I HN 0.201 nan 8.210 nan 0.000 0.434 182 Q N 3.851 123.843 119.800 0.320 0.000 2.587 182 Q HA 0.470 4.809 4.340 -0.001 0.000 0.293 182 Q C -1.615 174.576 176.000 0.318 0.000 1.083 182 Q CA -1.018 54.968 55.803 0.305 0.000 0.792 182 Q CB 2.791 31.644 28.738 0.192 0.000 1.484 182 Q HN 0.667 nan 8.270 nan 0.000 0.446 183 D N -1.544 119.045 120.400 0.314 0.000 2.553 183 D HA 0.189 4.828 4.640 -0.001 0.000 0.249 183 D C -0.236 176.195 176.300 0.219 0.000 1.062 183 D CA -0.523 53.646 54.000 0.282 0.000 1.085 183 D CB 0.570 41.574 40.800 0.339 0.000 1.350 183 D HN 0.270 nan 8.370 nan 0.000 0.575 184 D N -0.663 119.872 120.400 0.224 0.000 2.312 184 D HA -0.066 4.574 4.640 -0.001 0.000 0.211 184 D C 0.663 177.046 176.300 0.138 0.000 0.964 184 D CA 0.915 55.016 54.000 0.169 0.000 0.877 184 D CB 0.069 40.970 40.800 0.168 0.000 0.924 184 D HN 0.480 nan 8.370 nan 0.000 0.515 185 E N -0.489 119.804 120.200 0.154 0.000 2.476 185 E HA 0.273 4.623 4.350 -0.001 0.000 0.191 185 E C 1.327 177.979 176.600 0.086 0.000 1.064 185 E CA 0.352 56.824 56.400 0.119 0.000 0.866 185 E CB 0.169 29.951 29.700 0.137 0.000 0.952 185 E HN 0.195 nan 8.360 nan 0.000 0.492 186 G N 0.470 109.322 108.800 0.087 0.000 2.143 186 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.249 186 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.249 186 G C 0.353 175.258 174.900 0.009 0.000 0.981 186 G CA 0.336 45.467 45.100 0.053 0.000 0.665 186 G HN 0.279 nan 8.290 nan 0.000 0.528 187 T N 1.576 116.121 114.554 -0.017 0.000 2.856 187 T HA 0.548 4.898 4.350 -0.001 0.000 0.292 187 T C 0.402 174.959 174.700 -0.238 0.000 0.980 187 T CA 0.562 62.550 62.100 -0.187 0.000 1.091 187 T CB 1.434 70.100 68.868 -0.337 0.000 0.936 187 T HN 0.190 nan 8.240 nan 0.000 0.503 188 T N 3.273 117.667 114.554 -0.266 0.000 2.795 188 T HA 0.338 4.687 4.350 -0.001 0.000 0.282 188 T C 0.026 174.537 174.700 -0.315 0.000 0.980 188 T CA -0.415 61.593 62.100 -0.154 0.000 1.012 188 T CB 0.729 69.573 68.868 -0.040 0.000 0.936 188 T HN 0.567 nan 8.240 nan 0.000 0.457 189 Y N 1.320 121.645 120.300 0.041 0.000 2.524 189 Y HA 0.601 5.150 4.550 -0.001 0.000 0.270 189 Y C 1.140 177.049 175.900 0.014 0.000 1.094 189 Y CA -0.185 57.930 58.100 0.026 0.000 1.276 189 Y CB 0.692 39.167 38.460 0.026 0.000 1.130 189 Y HN 0.767 nan 8.280 nan 0.000 0.536 190 A N -0.258 122.653 122.820 0.150 0.000 2.590 190 A HA 0.819 5.139 4.320 -0.001 0.000 0.294 190 A C -1.675 175.908 177.584 -0.002 0.000 1.046 190 A CA -0.178 51.833 52.037 -0.043 0.000 0.684 190 A CB 0.360 19.294 19.000 -0.110 0.000 1.279 190 A HN 0.176 nan 8.150 nan 0.000 0.415 191 A N 0.997 123.670 122.820 -0.244 0.000 2.515 191 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 191 A C -1.494 175.956 177.584 -0.224 0.000 1.059 191 A CA -0.358 51.681 52.037 0.003 0.000 0.698 191 A CB 1.083 20.097 19.000 0.024 0.000 1.289 191 A HN 0.981 nan 8.150 nan 0.000 0.404 192 W N 2.729 123.988 121.300 -0.069 0.000 2.632 192 W HA 0.632 5.292 4.660 -0.001 0.000 0.328 192 W C -0.515 175.999 176.519 -0.008 0.000 1.044 192 W CA -0.540 56.726 57.345 -0.132 0.000 1.225 192 W CB 2.109 31.387 29.460 -0.302 0.000 1.396 192 W HN 0.788 nan 8.180 nan 0.000 0.499 193 M N 2.125 121.863 119.600 0.230 0.000 2.470 193 M HA 0.436 4.915 4.480 -0.001 0.000 0.285 193 M C -1.586 174.954 176.300 0.400 0.000 1.213 193 M CA -0.722 54.733 55.300 0.260 0.000 0.901 193 M CB 2.120 34.806 32.600 0.143 0.000 1.718 193 M HN 0.583 nan 8.290 nan 0.000 0.469 194 H N 0.200 119.435 119.070 0.274 0.000 2.834 194 H HA 0.777 5.333 4.556 -0.001 0.000 0.369 194 H C -0.521 174.821 175.328 0.024 0.000 1.174 194 H CA -0.746 55.420 56.048 0.197 0.000 1.165 194 H CB 1.976 31.784 29.762 0.077 0.000 1.820 194 H HN 0.667 nan 8.280 nan 0.000 0.558 195 R N 0.700 121.125 120.500 -0.125 0.000 2.243 195 R HA 0.041 4.381 4.340 -0.001 0.000 0.193 195 R C 1.339 177.676 176.300 0.061 0.000 0.933 195 R CA 0.984 56.907 56.100 -0.294 0.000 1.105 195 R CB -0.156 29.875 30.300 -0.449 0.000 1.169 195 R HN 0.807 nan 8.270 nan 0.000 0.599 196 K N 0.092 120.588 120.400 0.160 0.000 2.487 196 K HA 0.110 4.430 4.320 -0.001 0.000 0.192 196 K C 0.645 177.314 176.600 0.115 0.000 1.027 196 K CA 1.028 57.384 56.287 0.114 0.000 1.054 196 K CB 0.345 32.881 32.500 0.059 0.000 0.824 196 K HN 0.172 nan 8.250 nan 0.000 0.510 197 G N 1.193 110.057 108.800 0.108 0.000 2.141 197 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.231 197 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.231 197 G C 0.168 174.898 174.900 -0.283 0.000 0.984 197 G CA 0.372 45.328 45.100 -0.240 0.000 0.660 197 G HN 0.635 nan 8.290 nan 0.000 0.525 198 T N -3.507 110.925 114.554 -0.204 0.000 2.889 198 T HA 0.666 5.015 4.350 -0.001 0.000 0.278 198 T C 1.479 176.034 174.700 -0.242 0.000 0.995 198 T CA 0.208 62.211 62.100 -0.162 0.000 0.966 198 T CB 1.716 70.582 68.868 -0.004 0.000 1.237 198 T HN 0.509 nan 8.240 nan 0.000 0.591 199 V N 1.397 121.200 119.914 -0.184 0.000 2.392 199 V HA 0.025 4.144 4.120 -0.001 0.000 0.249 199 V C 1.027 177.242 176.094 0.201 0.000 1.059 199 V CA 2.065 64.276 62.300 -0.148 0.000 1.051 199 V CB -1.484 30.218 31.823 -0.201 0.000 0.658 199 V HN 1.109 nan 8.190 nan 0.000 0.455 200 H N -3.397 115.670 119.070 -0.005 0.000 3.037 200 H HA 0.366 4.921 4.556 -0.001 0.000 0.336 200 H C -0.543 174.819 175.328 0.057 0.000 1.323 200 H CA -0.987 55.108 56.048 0.080 0.000 1.159 200 H CB 0.895 30.701 29.762 0.074 0.000 1.882 200 H HN -0.060 nan 8.280 nan 0.000 0.535 201 D N -0.033 120.474 120.400 0.177 0.000 2.431 201 D HA 0.063 4.702 4.640 -0.001 0.000 0.227 201 D C 0.128 176.471 176.300 0.073 0.000 1.030 201 D CA 0.814 54.867 54.000 0.089 0.000 0.897 201 D CB 1.534 42.525 40.800 0.318 0.000 1.058 201 D HN 0.474 nan 8.370 nan 0.000 0.500 202 T N -0.552 114.095 114.554 0.154 0.000 2.841 202 T HA 0.673 5.022 4.350 -0.001 0.000 0.296 202 T C -1.865 172.839 174.700 0.008 0.000 1.166 202 T CA -0.521 61.620 62.100 0.069 0.000 1.007 202 T CB 2.101 71.005 68.868 0.059 0.000 1.253 202 T HN 0.011 nan 8.240 nan 0.000 0.511 203 A N 1.624 124.374 122.820 -0.117 0.000 2.606 203 A HA 0.806 5.126 4.320 -0.001 0.000 0.293 203 A C -1.962 175.397 177.584 -0.374 0.000 1.082 203 A CA -0.659 51.173 52.037 -0.342 0.000 0.685 203 A CB 1.238 19.871 19.000 -0.611 0.000 1.284 203 A HN 0.754 nan 8.150 nan 0.000 0.408 204 L N 1.192 122.162 121.223 -0.423 0.000 2.313 204 L HA 0.618 4.957 4.340 -0.001 0.000 0.283 204 L C -0.420 176.243 176.870 -0.345 0.000 1.013 204 L CA -0.429 54.225 54.840 -0.310 0.000 0.816 204 L CB 2.193 44.130 42.059 -0.203 0.000 1.236 204 L HN 0.718 nan 8.230 nan 0.000 0.419 205 T N 1.439 115.847 114.554 -0.244 0.000 2.792 205 T HA 0.390 4.739 4.350 -0.001 0.000 0.280 205 T C 0.379 175.052 174.700 -0.046 0.000 0.990 205 T CA -0.555 61.440 62.100 -0.174 0.000 0.960 205 T CB 1.691 70.414 68.868 -0.241 0.000 0.939 205 T HN 0.732 nan 8.240 nan 0.000 0.439 206 G N 1.522 110.331 108.800 0.014 0.000 2.313 206 G HA2 0.515 4.474 3.960 -0.001 0.000 0.250 206 G HA3 0.515 4.474 3.960 -0.001 0.000 0.250 206 G C 0.266 175.207 174.900 0.068 0.000 1.281 206 G CA 0.125 45.248 45.100 0.038 0.000 0.917 206 G HN 1.027 nan 8.290 nan 0.000 0.501 207 G N 1.769 110.598 108.800 0.048 0.000 2.322 207 G HA2 0.305 4.264 3.960 -0.001 0.000 0.295 207 G HA3 0.305 4.264 3.960 -0.001 0.000 0.295 207 G C -0.927 173.993 174.900 0.032 0.000 1.369 207 G CA -1.148 43.984 45.100 0.053 0.000 0.821 207 G HN 0.641 nan 8.290 nan 0.000 0.536 208 N N 0.130 118.842 118.700 0.021 0.000 2.458 208 N HA 0.523 5.262 4.740 -0.001 0.000 0.258 208 N C 0.497 176.004 175.510 -0.005 0.000 1.219 208 N CA 1.132 54.182 53.050 0.000 0.000 0.902 208 N CB 1.423 39.905 38.487 -0.009 0.000 1.076 208 N HN 1.190 nan 8.380 nan 0.000 0.455 209 G N 0.891 109.676 108.800 -0.026 0.000 2.600 209 G HA2 0.439 4.399 3.960 -0.001 0.000 0.293 209 G HA3 0.439 4.399 3.960 -0.001 0.000 0.293 209 G C -3.234 171.583 174.900 -0.138 0.000 1.408 209 G CA -0.871 44.194 45.100 -0.057 0.000 0.782 209 G HN 0.289 nan 8.290 nan 0.000 0.482 210 P HA 0.385 nan 4.420 nan 0.000 0.276 210 P C -0.718 176.356 177.300 -0.378 0.000 1.235 210 P CA 0.008 62.755 63.100 -0.587 0.000 0.772 210 P CB 1.260 32.120 31.700 -1.400 0.000 0.871 211 R N 1.595 122.040 120.500 -0.091 0.000 2.774 211 R HA 0.538 4.877 4.340 -0.001 0.000 0.272 211 R C -0.921 175.502 176.300 0.205 0.000 1.000 211 R CA -1.267 54.829 56.100 -0.006 0.000 0.906 211 R CB 1.682 31.972 30.300 -0.017 0.000 1.227 211 R HN 0.325 nan 8.270 nan 0.000 0.468 212 L N 2.733 124.033 121.223 0.128 0.000 2.260 212 L HA 0.218 4.558 4.340 -0.001 0.000 0.289 212 L C 1.149 178.034 176.870 0.024 0.000 1.057 212 L CA 0.209 55.118 54.840 0.115 0.000 0.811 212 L CB 0.571 42.655 42.059 0.041 0.000 1.184 212 L HN 0.632 nan 8.230 nan 0.000 0.429 213 H N 5.091 124.110 119.070 -0.084 0.000 2.307 213 H HA 0.035 4.590 4.556 -0.001 0.000 0.303 213 H C -0.331 174.999 175.328 0.004 0.000 1.073 213 H CA 1.798 57.761 56.048 -0.141 0.000 1.338 213 H CB 0.407 30.006 29.762 -0.273 0.000 1.389 213 H HN 0.796 nan 8.280 nan 0.000 0.503 214 H N -3.153 116.015 119.070 0.162 0.000 2.950 214 H HA 0.355 4.911 4.556 -0.001 0.000 0.307 214 H C -1.557 173.862 175.328 0.151 0.000 1.403 214 H CA -0.773 55.382 56.048 0.178 0.000 1.145 214 H CB 0.805 30.768 29.762 0.335 0.000 1.844 214 H HN -0.061 nan 8.280 nan 0.000 0.515 215 V N 0.615 120.699 119.914 0.282 0.000 2.555 215 V HA 0.687 4.806 4.120 -0.001 0.000 0.302 215 V C 0.176 176.289 176.094 0.032 0.000 1.038 215 V CA -0.386 61.983 62.300 0.114 0.000 0.887 215 V CB 1.160 33.047 31.823 0.107 0.000 0.991 215 V HN 0.999 nan 8.190 nan 0.000 0.434 216 A N 4.326 126.922 122.820 -0.373 0.000 2.342 216 A HA 0.918 5.237 4.320 -0.001 0.000 0.323 216 A C -1.190 176.062 177.584 -0.555 0.000 1.125 216 A CA -0.343 51.432 52.037 -0.436 0.000 0.785 216 A CB 0.764 19.137 19.000 -1.045 0.000 1.221 216 A HN 0.606 nan 8.150 nan 0.000 0.463 217 F N 1.110 121.011 119.950 -0.081 0.000 2.507 217 F HA 0.581 5.107 4.527 -0.001 0.000 0.327 217 F C 1.009 176.836 175.800 0.045 0.000 1.068 217 F CA -0.148 57.836 58.000 -0.026 0.000 0.965 217 F CB 2.426 41.435 39.000 0.014 0.000 1.192 217 F HN 0.622 nan 8.300 nan 0.000 0.476 218 S N -0.168 115.684 115.700 0.253 0.000 2.608 218 S HA 0.811 5.280 4.470 -0.001 0.000 0.291 218 S C -0.352 174.330 174.600 0.137 0.000 1.146 218 S CA -0.581 57.760 58.200 0.235 0.000 1.043 218 S CB 1.588 64.932 63.200 0.240 0.000 1.037 218 S HN 0.719 nan 8.310 nan 0.000 0.520 219 T N -1.480 113.130 114.554 0.092 0.000 2.949 219 T HA 0.489 4.838 4.350 -0.001 0.000 0.287 219 T C 0.535 175.244 174.700 0.015 0.000 1.034 219 T CA -0.671 61.418 62.100 -0.018 0.000 1.018 219 T CB 0.700 69.552 68.868 -0.026 0.000 1.135 219 T HN 0.714 nan 8.240 nan 0.000 0.532 220 H N -0.027 119.100 119.070 0.096 0.000 2.333 220 H HA 0.197 4.752 4.556 -0.001 0.000 0.302 220 H C 0.744 176.076 175.328 0.007 0.000 1.075 220 H CA 1.019 57.126 56.048 0.099 0.000 1.348 220 H CB 0.333 30.196 29.762 0.168 0.000 1.393 220 H HN 0.587 nan 8.280 nan 0.000 0.509 221 E N -0.551 119.651 120.200 0.004 0.000 2.392 221 E HA 0.189 4.538 4.350 -0.001 0.000 0.269 221 E C 0.155 176.560 176.600 -0.326 0.000 0.924 221 E CA -0.660 55.627 56.400 -0.189 0.000 0.784 221 E CB 2.088 31.622 29.700 -0.277 0.000 1.292 221 E HN 0.094 nan 8.360 nan 0.000 0.447 222 K N 0.305 120.497 120.400 -0.346 0.000 2.097 222 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 222 K C 1.929 178.318 176.600 -0.351 0.000 1.049 222 K CA 1.779 57.748 56.287 -0.530 0.000 0.933 222 K CB -0.313 31.637 32.500 -0.917 0.000 0.717 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.146 119.136 119.070 -0.134 0.000 2.456 223 H HA -0.029 4.527 4.556 -0.001 0.000 0.296 223 H C 1.259 176.586 175.328 -0.002 0.000 1.079 223 H CA 1.721 57.738 56.048 -0.052 0.000 1.322 223 H CB -0.611 29.134 29.762 -0.028 0.000 1.388 223 H HN 0.244 nan 8.280 nan 0.000 0.538 224 N N 0.485 118.983 118.700 -0.338 0.000 2.166 224 N HA -0.072 4.667 4.740 -0.001 0.000 0.186 224 N C 1.540 177.029 175.510 -0.035 0.000 1.019 224 N CA 1.685 54.661 53.050 -0.122 0.000 0.856 224 N CB -0.063 38.321 38.487 -0.171 0.000 0.993 224 N HN 0.359 nan 8.380 nan 0.000 0.426 225 I N 0.499 121.074 120.570 0.007 0.000 2.286 225 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 225 I C 1.618 177.800 176.117 0.108 0.000 1.104 225 I CA 0.567 61.924 61.300 0.095 0.000 1.397 225 I CB -0.174 37.973 38.000 0.245 0.000 1.072 225 I HN 0.125 nan 8.210 nan 0.000 0.417 226 I N 0.830 121.486 120.570 0.143 0.000 2.151 226 I HA -0.328 3.842 4.170 -0.001 0.000 0.243 226 I C 2.631 178.789 176.117 0.068 0.000 1.080 226 I CA 1.735 63.108 61.300 0.122 0.000 1.339 226 I CB -1.432 36.642 38.000 0.124 0.000 1.039 226 I HN 0.361 nan 8.210 nan 0.000 0.409 227 Q N 1.409 121.243 119.800 0.057 0.000 2.135 227 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 227 Q C 2.121 178.117 176.000 -0.005 0.000 0.981 227 Q CA 1.702 57.522 55.803 0.028 0.000 0.856 227 Q CB -0.502 28.255 28.738 0.031 0.000 0.902 227 Q HN 0.568 nan 8.270 nan 0.000 0.425 228 I N -0.388 120.171 120.570 -0.018 0.000 2.163 228 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 228 I C 2.296 178.399 176.117 -0.023 0.000 1.085 228 I CA 1.052 62.325 61.300 -0.045 0.000 1.347 228 I CB -0.477 37.489 38.000 -0.055 0.000 1.044 228 I HN 0.328 nan 8.210 nan 0.000 0.408 229 C N 0.662 119.964 119.300 0.004 0.000 2.413 229 C HA -0.192 4.267 4.460 -0.001 0.000 0.276 229 C C 2.507 177.503 174.990 0.011 0.000 1.236 229 C CA 0.891 59.918 59.018 0.014 0.000 1.735 229 C CB -1.048 26.710 27.740 0.029 0.000 2.031 229 C HN 0.532 nan 8.230 nan 0.000 0.474 230 D N 0.425 120.833 120.400 0.013 0.000 2.117 230 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 230 D C 2.142 178.440 176.300 -0.003 0.000 0.987 230 D CA 1.199 55.204 54.000 0.009 0.000 0.829 230 D CB -0.499 40.309 40.800 0.013 0.000 0.961 230 D HN 0.547 nan 8.370 nan 0.000 0.460 231 K N 0.148 120.538 120.400 -0.016 0.000 2.057 231 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 231 K C 2.221 178.805 176.600 -0.026 0.000 1.049 231 K CA 0.800 57.070 56.287 -0.029 0.000 0.931 231 K CB -0.013 32.455 32.500 -0.054 0.000 0.714 231 K HN 0.056 nan 8.250 nan 0.000 0.440 232 M N -0.229 119.358 119.600 -0.021 0.000 2.117 232 M HA -0.093 4.387 4.480 -0.001 0.000 0.262 232 M C 2.256 178.558 176.300 0.005 0.000 1.065 232 M CA 1.718 57.015 55.300 -0.005 0.000 1.114 232 M CB -0.464 32.142 32.600 0.010 0.000 1.361 232 M HN 0.374 nan 8.290 nan 0.000 0.408 233 G N 0.180 108.983 108.800 0.005 0.000 2.446 233 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 233 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 233 G C 1.634 176.536 174.900 0.003 0.000 1.168 233 G CA 1.076 46.180 45.100 0.007 0.000 0.771 233 G HN 0.542 nan 8.290 nan 0.000 0.551 234 A N 0.498 123.317 122.820 -0.002 0.000 1.908 234 A HA 0.097 4.417 4.320 -0.001 0.000 0.218 234 A C 2.287 179.868 177.584 -0.005 0.000 1.181 234 A CA 1.184 53.218 52.037 -0.004 0.000 0.627 234 A CB -0.367 18.628 19.000 -0.009 0.000 0.818 234 A HN 0.362 nan 8.150 nan 0.000 0.445 235 L N -1.456 119.764 121.223 -0.006 0.000 2.599 235 L HA 0.052 4.391 4.340 -0.001 0.000 0.230 235 L C 0.454 177.326 176.870 0.003 0.000 1.141 235 L CA -0.180 54.657 54.840 -0.004 0.000 0.877 235 L CB -0.149 41.905 42.059 -0.008 0.000 1.009 235 L HN 0.302 nan 8.230 nan 0.000 0.447 236 R N 1.034 121.536 120.500 0.004 0.000 3.416 236 R HA -0.182 4.157 4.340 -0.001 0.000 0.263 236 R C 0.385 176.691 176.300 0.010 0.000 1.053 236 R CA 1.003 57.107 56.100 0.006 0.000 0.705 236 R CB -2.204 28.099 30.300 0.004 0.000 1.124 236 R HN 0.600 nan 8.270 nan 0.000 0.444 237 I N -3.015 117.565 120.570 0.016 0.000 3.569 237 I HA 0.158 4.327 4.170 -0.001 0.000 0.334 237 I C 1.432 177.567 176.117 0.030 0.000 1.570 237 I CA 0.034 61.349 61.300 0.025 0.000 1.082 237 I CB 0.919 38.945 38.000 0.043 0.000 1.323 237 I HN 0.018 nan 8.210 nan 0.000 0.489 238 S N 0.711 116.423 115.700 0.021 0.000 2.442 238 S HA -0.231 4.238 4.470 -0.001 0.000 0.236 238 S C 1.578 176.191 174.600 0.022 0.000 1.007 238 S CA 1.349 59.563 58.200 0.023 0.000 0.965 238 S CB -0.613 62.597 63.200 0.017 0.000 0.773 238 S HN 0.743 nan 8.310 nan 0.000 0.504 239 D N 1.417 121.826 120.400 0.015 0.000 2.351 239 D HA -0.145 4.494 4.640 -0.001 0.000 0.216 239 D C 1.461 177.769 176.300 0.012 0.000 0.968 239 D CA 0.525 54.529 54.000 0.008 0.000 0.899 239 D CB -0.313 40.486 40.800 -0.001 0.000 0.907 239 D HN 0.309 nan 8.370 nan 0.000 0.514 240 R N 0.178 120.694 120.500 0.027 0.000 2.334 240 R HA 0.314 4.653 4.340 -0.001 0.000 0.216 240 R C 0.502 176.847 176.300 0.075 0.000 0.905 240 R CA -0.336 55.785 56.100 0.036 0.000 1.064 240 R CB 0.085 30.413 30.300 0.047 0.000 1.046 240 R HN 0.313 nan 8.270 nan 0.000 0.508 241 I N 1.658 122.270 120.570 0.070 0.000 2.322 241 I HA 0.025 4.195 4.170 -0.001 0.000 0.292 241 I C 1.673 177.841 176.117 0.086 0.000 1.060 241 I CA 0.058 61.410 61.300 0.086 0.000 1.309 241 I CB 1.073 39.109 38.000 0.060 0.000 1.415 241 I HN 0.118 nan 8.210 nan 0.000 0.492 242 E N 6.859 127.139 120.200 0.133 0.000 2.060 242 E HA 0.027 4.376 4.350 -0.001 0.000 0.189 242 E C 0.731 177.413 176.600 0.137 0.000 0.974 242 E CA 0.500 56.979 56.400 0.131 0.000 0.808 242 E CB 0.600 30.402 29.700 0.169 0.000 0.768 242 E HN 0.562 nan 8.360 nan 0.000 0.453 243 R N -1.115 119.514 120.500 0.216 0.000 2.536 243 R HA 0.430 4.769 4.340 -0.001 0.000 0.269 243 R C -0.852 175.594 176.300 0.243 0.000 1.113 243 R CA 0.330 56.551 56.100 0.202 0.000 0.948 243 R CB 1.604 32.021 30.300 0.195 0.000 1.237 243 R HN 0.301 nan 8.270 nan 0.000 0.441 244 G N 3.267 112.116 108.800 0.083 0.000 2.466 244 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.316 244 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.316 244 G C -2.784 172.040 174.900 -0.127 0.000 1.270 244 G CA -0.609 44.407 45.100 -0.142 0.000 0.982 244 G HN 0.565 nan 8.290 nan 0.000 0.506 245 P HA 0.608 nan 4.420 nan 0.000 0.274 245 P C 0.388 177.188 177.300 -0.834 0.000 1.246 245 P CA 0.736 63.480 63.100 -0.594 0.000 0.795 245 P CB 1.426 32.892 31.700 -0.390 0.000 1.006 246 G N -0.056 107.678 108.800 -1.778 0.000 2.663 246 G HA2 0.541 4.500 3.960 -0.001 0.000 0.299 246 G HA3 0.541 4.500 3.960 -0.001 0.000 0.299 246 G C -1.623 172.088 174.900 -1.983 0.000 1.372 246 G CA -0.830 43.202 45.100 -1.781 0.000 0.781 246 G HN 0.614 nan 8.290 nan 0.000 0.491 247 R N 0.113 119.549 120.500 -1.773 0.000 2.338 247 R HA 0.492 4.831 4.340 -0.001 0.000 0.317 247 R C -0.493 175.578 176.300 -0.382 0.000 0.968 247 R CA -0.590 54.985 56.100 -0.876 0.000 0.849 247 R CB 0.201 30.067 30.300 -0.724 0.000 1.128 247 R HN 0.542 nan 8.270 nan 0.000 0.448 248 H N 2.372 121.380 119.070 -0.103 0.000 2.707 248 H HA 0.141 4.696 4.556 -0.001 0.000 0.359 248 H C 0.972 176.119 175.328 -0.302 0.000 1.113 248 H CA 0.885 56.798 56.048 -0.225 0.000 1.422 248 H CB 1.689 31.289 29.762 -0.269 0.000 1.443 248 H HN 0.914 nan 8.280 nan 0.000 0.591 249 G N 2.424 111.078 108.800 -0.244 0.000 2.547 249 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.214 249 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.214 249 G C 0.228 174.734 174.900 -0.656 0.000 1.254 249 G CA 0.034 44.835 45.100 -0.499 0.000 0.817 249 G HN 0.458 nan 8.290 nan 0.000 0.551 250 V N 2.022 121.286 119.914 -1.083 0.000 2.557 250 V HA 0.250 4.369 4.120 -0.001 0.000 0.301 250 V C 1.449 177.165 176.094 -0.631 0.000 1.026 250 V CA 1.585 63.329 62.300 -0.926 0.000 1.137 250 V CB 0.422 31.364 31.823 -1.468 0.000 0.917 250 V HN 1.382 nan 8.190 nan 0.000 0.484 251 S N 3.229 118.725 115.700 -0.341 0.000 1.860 251 S HA -0.317 4.152 4.470 -0.001 0.000 0.241 251 S C 1.025 175.650 174.600 0.041 0.000 1.007 251 S CA 1.341 59.453 58.200 -0.146 0.000 1.412 251 S CB -1.755 61.337 63.200 -0.180 0.000 1.757 251 S HN 1.903 nan 8.310 nan 0.000 0.547 252 N N 1.086 119.761 118.700 -0.042 0.000 2.778 252 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 252 N C 0.004 175.475 175.510 -0.064 0.000 1.069 252 N CA 2.091 55.093 53.050 -0.080 0.000 0.831 252 N CB -1.664 36.816 38.487 -0.011 0.000 1.142 252 N HN 1.903 nan 8.380 nan 0.000 0.573 253 A N -0.178 122.593 122.820 -0.082 0.000 2.340 253 A HA 0.497 4.816 4.320 -0.001 0.000 0.268 253 A C 0.050 177.579 177.584 -0.090 0.000 1.100 253 A CA -0.347 51.551 52.037 -0.231 0.000 0.803 253 A CB 0.138 18.615 19.000 -0.872 0.000 1.043 253 A HN 0.326 nan 8.150 nan 0.000 0.488 254 F N 2.394 122.212 119.950 -0.221 0.000 2.412 254 F HA 0.536 5.062 4.527 -0.002 0.000 0.348 254 F C -0.136 175.552 175.800 -0.188 0.000 1.102 254 F CA 0.292 58.163 58.000 -0.215 0.000 1.196 254 F CB 0.559 39.478 39.000 -0.135 0.000 1.144 254 F HN 0.617 nan 8.300 nan 0.000 0.541 255 Y N 4.558 124.397 120.300 -0.769 0.000 2.655 255 Y HA 0.791 5.340 4.550 -0.002 0.000 0.336 255 Y C -2.362 173.200 175.900 -0.563 0.000 1.154 255 Y CA -1.868 55.901 58.100 -0.553 0.000 1.055 255 Y CB 1.266 39.299 38.460 -0.712 0.000 1.295 255 Y HN 0.683 nan 8.280 nan 0.000 0.465 256 L N 1.900 122.969 121.223 -0.257 0.000 2.513 256 L HA 0.594 4.934 4.340 -0.001 0.000 0.261 256 L C -2.430 174.310 176.870 -0.217 0.000 0.945 256 L CA -0.917 53.807 54.840 -0.192 0.000 0.848 256 L CB 2.021 44.011 42.059 -0.115 0.000 1.334 256 L HN 0.710 nan 8.230 nan 0.000 0.407 257 Y N 5.342 125.769 120.300 0.211 0.000 2.341 257 Y HA 0.754 5.303 4.550 -0.001 0.000 0.338 257 Y C 0.269 176.269 175.900 0.165 0.000 0.965 257 Y CA -0.598 57.632 58.100 0.217 0.000 1.108 257 Y CB 1.589 40.235 38.460 0.311 0.000 1.180 257 Y HN 0.601 nan 8.280 nan 0.000 0.458 258 I N 0.513 121.264 120.570 0.302 0.000 3.108 258 I HA 0.737 4.907 4.170 -0.001 0.000 0.312 258 I C -1.632 174.611 176.117 0.210 0.000 1.095 258 I CA -1.395 60.050 61.300 0.242 0.000 1.000 258 I CB 2.628 40.778 38.000 0.251 0.000 1.229 258 I HN 0.403 nan 8.210 nan 0.000 0.454 259 L N 2.867 124.149 121.223 0.099 0.000 2.356 259 L HA 0.417 4.756 4.340 -0.001 0.000 0.277 259 L C -0.604 176.016 176.870 -0.415 0.000 0.996 259 L CA -0.772 54.028 54.840 -0.067 0.000 0.822 259 L CB 1.639 43.653 42.059 -0.076 0.000 1.256 259 L HN 0.717 nan 8.230 nan 0.000 0.413 260 D N 3.693 123.750 120.400 -0.572 0.000 2.414 260 D HA 0.162 4.802 4.640 -0.001 0.000 0.251 260 D C -2.048 173.843 176.300 -0.682 0.000 1.252 260 D CA -1.894 51.375 54.000 -1.219 0.000 0.999 260 D CB 0.576 40.935 40.800 -0.736 0.000 1.093 260 D HN 0.134 nan 8.370 nan 0.000 0.515 261 P HA -0.072 nan 4.420 nan 0.000 0.219 261 P C 0.216 177.381 177.300 -0.225 0.000 1.146 261 P CA 1.182 64.104 63.100 -0.297 0.000 0.808 261 P CB 0.145 31.741 31.700 -0.174 0.000 0.779 262 D N -1.883 118.367 120.400 -0.250 0.000 2.368 262 D HA 0.088 4.728 4.640 -0.001 0.000 0.218 262 D C 0.143 176.194 176.300 -0.415 0.000 1.112 262 D CA -0.010 53.800 54.000 -0.316 0.000 0.834 262 D CB -0.392 40.181 40.800 -0.378 0.000 0.953 262 D HN -0.008 nan 8.370 nan 0.000 0.505 263 N N 0.532 119.044 118.700 -0.313 0.000 2.828 263 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 263 N C -0.499 174.900 175.510 -0.185 0.000 1.044 263 N CA 0.507 53.416 53.050 -0.236 0.000 0.851 263 N CB -1.147 37.225 38.487 -0.191 0.000 1.136 263 N HN 0.376 nan 8.380 nan 0.000 0.572 264 H N 0.748 119.777 119.070 -0.068 0.000 2.964 264 H HA 0.104 4.659 4.556 -0.001 0.000 0.328 264 H C 1.065 176.407 175.328 0.023 0.000 1.030 264 H CA 0.271 56.315 56.048 -0.007 0.000 1.445 264 H CB 0.442 30.244 29.762 0.067 0.000 1.449 264 H HN 0.217 nan 8.280 nan 0.000 0.581 265 R N 3.767 124.370 120.500 0.171 0.000 2.308 265 R HA 0.239 4.579 4.340 -0.001 0.000 0.305 265 R C -0.717 175.774 176.300 0.319 0.000 1.053 265 R CA -0.589 55.622 56.100 0.186 0.000 0.957 265 R CB 0.312 30.661 30.300 0.083 0.000 1.022 265 R HN 0.411 nan 8.270 nan 0.000 0.461 266 I N 3.540 124.319 120.570 0.348 0.000 2.433 266 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 266 I C -0.033 176.274 176.117 0.316 0.000 1.001 266 I CA -0.547 60.985 61.300 0.388 0.000 1.119 266 I CB 1.607 39.875 38.000 0.447 0.000 1.289 266 I HN 0.728 nan 8.210 nan 0.000 0.438 267 E N 6.032 126.377 120.200 0.241 0.000 2.191 267 E HA 0.499 4.849 4.350 -0.001 0.000 0.278 267 E C -1.198 175.465 176.600 0.105 0.000 0.972 267 E CA -0.683 55.729 56.400 0.019 0.000 0.804 267 E CB 1.519 31.147 29.700 -0.120 0.000 1.110 267 E HN 0.308 nan 8.360 nan 0.000 0.394 268 I N 4.127 124.735 120.570 0.063 0.000 2.412 268 I HA 0.342 4.511 4.170 -0.001 0.000 0.296 268 I C -0.706 175.535 176.117 0.207 0.000 0.987 268 I CA -0.665 60.721 61.300 0.143 0.000 1.180 268 I CB 0.689 38.739 38.000 0.083 0.000 1.340 268 I HN 0.594 nan 8.210 nan 0.000 0.455 269 Y N 3.715 124.077 120.300 0.103 0.000 2.513 269 Y HA 0.590 5.139 4.550 -0.001 0.000 0.340 269 Y C -0.710 175.287 175.900 0.162 0.000 1.055 269 Y CA -0.332 57.864 58.100 0.161 0.000 1.020 269 Y CB 2.161 40.749 38.460 0.213 0.000 1.301 269 Y HN 0.672 nan 8.280 nan 0.000 0.453 270 T N 4.731 119.261 114.554 -0.041 0.000 2.932 270 T HA 0.316 4.665 4.350 -0.001 0.000 0.318 270 T C -1.542 173.098 174.700 -0.101 0.000 1.265 270 T CA -0.274 61.831 62.100 0.008 0.000 1.036 270 T CB 1.291 70.204 68.868 0.074 0.000 1.209 270 T HN 0.826 nan 8.240 nan 0.000 0.484 271 Q N 1.501 121.294 119.800 -0.012 0.000 2.470 271 Q HA -0.140 4.199 4.340 -0.001 0.000 0.290 271 Q C -0.416 175.574 176.000 -0.016 0.000 1.353 271 Q CA 0.964 56.775 55.803 0.013 0.000 0.787 271 Q CB -1.264 27.489 28.738 0.025 0.000 1.158 271 Q HN 0.874 nan 8.270 nan 0.000 0.426 272 D N -0.066 120.308 120.400 -0.043 0.000 2.376 272 D HA 0.310 4.949 4.640 -0.001 0.000 0.268 272 D C 0.345 176.694 176.300 0.082 0.000 1.252 272 D CA 0.067 54.066 54.000 -0.000 0.000 1.041 272 D CB 0.237 41.014 40.800 -0.037 0.000 1.109 272 D HN 0.267 nan 8.370 nan 0.000 0.552 273 Y N -3.726 116.611 120.300 0.062 0.000 2.630 273 Y HA 0.513 5.063 4.550 -0.001 0.000 0.337 273 Y C -0.745 175.212 175.900 0.094 0.000 1.051 273 Y CA -1.979 56.165 58.100 0.074 0.000 1.121 273 Y CB 0.464 38.949 38.460 0.041 0.000 1.299 273 Y HN 0.400 nan 8.280 nan 0.000 0.498 274 Y N 1.582 121.981 120.300 0.166 0.000 2.335 274 Y HA 0.384 4.933 4.550 -0.001 0.000 0.331 274 Y C 0.761 176.704 175.900 0.072 0.000 1.094 274 Y CA 0.388 58.522 58.100 0.056 0.000 1.253 274 Y CB 1.384 39.886 38.460 0.069 0.000 1.203 274 Y HN 0.861 nan 8.280 nan 0.000 0.508 275 T N 0.314 114.402 114.554 -0.776 0.000 3.170 275 T HA 0.209 4.558 4.350 -0.001 0.000 0.288 275 T C 1.409 175.605 174.700 -0.840 0.000 0.992 275 T CA 0.190 61.886 62.100 -0.673 0.000 0.909 275 T CB -0.042 68.399 68.868 -0.711 0.000 1.133 275 T HN 0.755 nan 8.240 nan 0.000 0.530 276 G N 1.093 108.996 108.800 -1.495 0.000 2.598 276 G HA2 0.053 4.012 3.960 -0.001 0.000 0.215 276 G HA3 0.053 4.012 3.960 -0.001 0.000 0.215 276 G C 0.084 174.878 174.900 -0.177 0.000 1.131 276 G CA -0.059 44.661 45.100 -0.634 0.000 0.785 276 G HN 0.443 nan 8.290 nan 0.000 0.539 277 D N 0.387 120.687 120.400 -0.168 0.000 2.350 277 D HA 0.221 4.860 4.640 -0.001 0.000 0.249 277 D C -0.970 175.354 176.300 0.041 0.000 1.119 277 D CA -1.948 52.091 54.000 0.065 0.000 0.886 277 D CB 1.854 42.738 40.800 0.140 0.000 1.195 277 D HN 0.025 nan 8.370 nan 0.000 0.437 278 P HA -0.110 nan 4.420 nan 0.000 0.222 278 P C 0.283 177.610 177.300 0.045 0.000 1.147 278 P CA 0.903 64.030 63.100 0.044 0.000 0.790 278 P CB 0.287 32.006 31.700 0.032 0.000 0.780 279 D N -1.494 118.934 120.400 0.047 0.000 2.427 279 D HA -0.003 4.636 4.640 -0.001 0.000 0.224 279 D C 0.212 176.541 176.300 0.049 0.000 1.157 279 D CA -0.890 53.137 54.000 0.044 0.000 0.828 279 D CB -1.588 39.236 40.800 0.039 0.000 0.974 279 D HN -0.037 nan 8.370 nan 0.000 0.498 280 N N 2.184 120.915 118.700 0.052 0.000 2.223 280 N HA -0.032 4.707 4.740 -0.001 0.000 0.271 280 N C -2.363 173.183 175.510 0.059 0.000 1.315 280 N CA -0.570 52.511 53.050 0.052 0.000 0.835 280 N CB 0.393 38.904 38.487 0.039 0.000 1.066 280 N HN -0.021 nan 8.380 nan 0.000 0.486 281 P HA 0.043 nan 4.420 nan 0.000 0.267 281 P C -0.893 176.437 177.300 0.049 0.000 1.209 281 P CA 0.094 63.213 63.100 0.032 0.000 0.763 281 P CB 0.534 32.234 31.700 -0.000 0.000 0.816 282 T N 4.756 119.342 114.554 0.053 0.000 2.780 282 T HA 0.408 4.757 4.350 -0.001 0.000 0.294 282 T C 0.531 175.259 174.700 0.047 0.000 0.949 282 T CA -0.180 61.964 62.100 0.074 0.000 1.074 282 T CB 0.101 69.018 68.868 0.082 0.000 0.910 282 T HN 0.194 nan 8.240 nan 0.000 0.501 283 I N 3.079 123.687 120.570 0.062 0.000 2.339 283 I HA 0.286 4.455 4.170 -0.001 0.000 0.290 283 I C 0.343 176.497 176.117 0.061 0.000 0.994 283 I CA -0.584 60.715 61.300 -0.002 0.000 1.191 283 I CB 1.429 39.422 38.000 -0.012 0.000 1.343 283 I HN 0.500 nan 8.210 nan 0.000 0.458 284 T N 4.743 119.294 114.554 -0.006 0.000 2.779 284 T HA 0.399 4.748 4.350 -0.001 0.000 0.280 284 T C -0.952 173.761 174.700 0.023 0.000 0.987 284 T CA -0.409 61.749 62.100 0.098 0.000 0.966 284 T CB 0.603 69.529 68.868 0.097 0.000 0.933 284 T HN 0.282 nan 8.240 nan 0.000 0.442 285 W N 2.297 123.635 121.300 0.064 0.000 2.570 285 W HA 0.449 5.108 4.660 -0.001 0.000 0.337 285 W C 0.663 177.234 176.519 0.088 0.000 1.067 285 W CA -0.908 56.477 57.345 0.067 0.000 1.229 285 W CB 0.647 30.120 29.460 0.022 0.000 1.355 285 W HN 0.476 nan 8.180 nan 0.000 0.555 286 N N 1.339 120.238 118.700 0.333 0.000 2.520 286 N HA 0.001 4.740 4.740 -0.001 0.000 0.273 286 N C 0.793 176.361 175.510 0.098 0.000 1.155 286 N CA -0.012 53.189 53.050 0.253 0.000 0.967 286 N CB 1.823 40.527 38.487 0.362 0.000 1.092 286 N HN 0.497 nan 8.380 nan 0.000 0.457 287 V N 4.305 124.173 119.914 -0.076 0.000 2.568 287 V HA -0.176 3.943 4.120 -0.001 0.000 0.253 287 V C 1.483 177.228 176.094 -0.581 0.000 1.072 287 V CA 1.656 63.704 62.300 -0.419 0.000 1.084 287 V CB -0.796 30.516 31.823 -0.852 0.000 0.676 287 V HN 0.682 nan 8.190 nan 0.000 0.469 288 H N -1.024 117.867 119.070 -0.298 0.000 2.539 288 H HA 0.157 4.713 4.556 -0.001 0.000 0.267 288 H C 0.520 175.283 175.328 -0.942 0.000 0.982 288 H CA 0.313 56.020 56.048 -0.569 0.000 1.146 288 H CB -0.023 29.346 29.762 -0.655 0.000 1.382 288 H HN 0.438 nan 8.280 nan 0.000 0.577 289 D N 1.396 121.349 120.400 -0.745 0.000 2.338 289 D HA -0.076 4.563 4.640 -0.001 0.000 0.255 289 D C 1.004 177.026 176.300 -0.464 0.000 1.237 289 D CA -0.058 53.370 54.000 -0.954 0.000 0.883 289 D CB 0.428 41.150 40.800 -0.129 0.000 1.087 289 D HN 0.071 nan 8.370 nan 0.000 0.485 290 N N 2.821 121.264 118.700 -0.429 0.000 2.571 290 N HA -0.084 4.655 4.740 -0.001 0.000 0.189 290 N C 0.819 176.283 175.510 -0.076 0.000 1.154 290 N CA 0.737 53.690 53.050 -0.163 0.000 0.907 290 N CB 0.218 38.703 38.487 -0.002 0.000 0.977 290 N HN 0.478 nan 8.380 nan 0.000 0.449 291 Q N -0.799 118.981 119.800 -0.033 0.000 2.247 291 Q HA 0.102 4.441 4.340 -0.001 0.000 0.204 291 Q C 1.447 177.465 176.000 0.031 0.000 0.872 291 Q CA -0.208 55.630 55.803 0.058 0.000 0.951 291 Q CB 0.474 29.238 28.738 0.043 0.000 1.099 291 Q HN 0.484 nan 8.270 nan 0.000 0.501 292 R N 0.131 120.530 120.500 -0.169 0.000 2.119 292 R HA 0.027 4.366 4.340 -0.001 0.000 0.222 292 R C 1.629 177.529 176.300 -0.666 0.000 1.088 292 R CA 0.745 56.445 56.100 -0.666 0.000 0.984 292 R CB 0.108 30.197 30.300 -0.352 0.000 0.884 292 R HN 0.051 nan 8.270 nan 0.000 0.447 293 R N 0.067 120.352 120.500 -0.359 0.000 2.102 293 R HA 0.100 4.439 4.340 -0.001 0.000 0.208 293 R C -0.202 175.974 176.300 -0.207 0.000 1.131 293 R CA 0.643 56.550 56.100 -0.321 0.000 1.054 293 R CB 0.198 30.295 30.300 -0.338 0.000 0.954 293 R HN 0.147 nan 8.270 nan 0.000 0.465 294 D N -0.115 120.199 120.400 -0.143 0.000 2.381 294 D HA 0.019 4.658 4.640 -0.001 0.000 0.235 294 D C 0.384 176.681 176.300 -0.004 0.000 1.068 294 D CA -0.421 53.539 54.000 -0.067 0.000 0.832 294 D CB 0.688 41.473 40.800 -0.025 0.000 1.101 294 D HN 0.180 nan 8.370 nan 0.000 0.515 295 W N 4.538 125.668 121.300 -0.282 0.000 2.364 295 W HA -0.139 4.520 4.660 -0.001 0.000 0.281 295 W C 0.007 176.587 176.519 0.103 0.000 1.219 295 W CA 0.274 57.539 57.345 -0.132 0.000 1.220 295 W CB 0.114 29.465 29.460 -0.182 0.000 1.127 295 W HN 0.617 nan 8.180 nan 0.000 0.556 296 W N 0.169 121.521 121.300 0.086 0.000 3.256 296 W HA 0.273 4.932 4.660 -0.002 0.000 0.269 296 W C 1.880 178.377 176.519 -0.037 0.000 1.310 296 W CA 0.685 58.016 57.345 -0.025 0.000 1.673 296 W CB -1.333 28.148 29.460 0.035 0.000 1.115 296 W HN 0.211 nan 8.180 nan 0.000 0.686 297 G N 0.923 109.811 108.800 0.147 0.000 2.159 297 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.256 297 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.256 297 G C 0.405 175.340 174.900 0.059 0.000 0.977 297 G CA -0.058 45.089 45.100 0.078 0.000 0.652 297 G HN 0.151 nan 8.290 nan 0.000 0.531 298 N N 1.938 120.702 118.700 0.108 0.000 2.441 298 N HA 0.298 5.038 4.740 -0.001 0.000 0.251 298 N C -1.956 173.558 175.510 0.008 0.000 1.242 298 N CA -0.524 52.574 53.050 0.080 0.000 0.898 298 N CB 0.749 39.312 38.487 0.127 0.000 1.100 298 N HN 0.260 nan 8.380 nan 0.000 0.443 299 P HA 0.053 nan 4.420 nan 0.000 0.271 299 P C -0.446 176.817 177.300 -0.062 0.000 1.218 299 P CA -0.229 62.854 63.100 -0.028 0.000 0.780 299 P CB 0.694 32.407 31.700 0.022 0.000 0.901 300 V N 4.023 123.889 119.914 -0.079 0.000 2.408 300 V HA 0.040 4.159 4.120 -0.001 0.000 0.267 300 V C 1.023 177.060 176.094 -0.095 0.000 1.047 300 V CA -0.572 61.614 62.300 -0.189 0.000 0.937 300 V CB 0.840 32.471 31.823 -0.320 0.000 0.999 300 V HN 0.451 nan 8.190 nan 0.000 0.472 301 V N 4.892 124.743 119.914 -0.105 0.000 2.694 301 V HA 0.125 4.244 4.120 -0.001 0.000 0.306 301 V C -1.319 174.804 176.094 0.048 0.000 1.054 301 V CA -0.575 61.709 62.300 -0.026 0.000 1.161 301 V CB 0.254 32.069 31.823 -0.013 0.000 0.916 301 V HN 0.692 nan 8.190 nan 0.000 0.490 302 P HA -0.109 nan 4.420 nan 0.000 0.218 302 P C 1.969 179.370 177.300 0.169 0.000 1.149 302 P CA 1.896 65.107 63.100 0.185 0.000 0.817 302 P CB -0.045 31.730 31.700 0.125 0.000 0.785 303 S N -2.349 113.407 115.700 0.094 0.000 2.419 303 S HA -0.204 4.265 4.470 -0.001 0.000 0.233 303 S C 1.913 176.542 174.600 0.048 0.000 1.016 303 S CA 0.532 58.765 58.200 0.056 0.000 0.974 303 S CB -1.764 61.447 63.200 0.017 0.000 0.786 303 S HN 0.227 nan 8.310 nan 0.000 0.492 304 W N 1.170 122.391 121.300 -0.132 0.000 2.374 304 W HA -0.033 4.626 4.660 -0.000 0.000 0.288 304 W C 1.466 177.939 176.519 -0.076 0.000 1.218 304 W CA 1.095 58.320 57.345 -0.201 0.000 1.245 304 W CB -0.203 29.004 29.460 -0.422 0.000 1.126 304 W HN 0.314 nan 8.180 nan 0.000 0.545 305 Y N -1.011 119.462 120.300 0.287 0.000 2.490 305 Y HA -0.022 4.527 4.550 -0.001 0.000 0.285 305 Y C 2.731 178.673 175.900 0.070 0.000 1.117 305 Y CA 1.675 59.892 58.100 0.196 0.000 1.262 305 Y CB -0.885 37.682 38.460 0.178 0.000 1.043 305 Y HN -0.009 nan 8.280 nan 0.000 0.553 306 T N -3.672 110.986 114.554 0.174 0.000 3.034 306 T HA 0.112 4.462 4.350 -0.001 0.000 0.248 306 T C 0.465 175.160 174.700 -0.008 0.000 1.040 306 T CA 0.098 62.246 62.100 0.080 0.000 1.107 306 T CB 0.120 69.031 68.868 0.072 0.000 0.932 306 T HN -0.154 nan 8.240 nan 0.000 0.474 307 E N 1.627 121.783 120.200 -0.074 0.000 2.191 307 E HA 0.792 5.141 4.350 -0.001 0.000 0.278 307 E C -0.526 175.923 176.600 -0.252 0.000 0.972 307 E CA -0.521 55.798 56.400 -0.134 0.000 0.804 307 E CB 1.791 31.416 29.700 -0.126 0.000 1.110 307 E HN 0.586 nan 8.360 nan 0.000 0.394 308 A N 1.477 124.182 122.820 -0.191 0.000 2.566 308 A HA 0.554 4.873 4.320 -0.001 0.000 0.290 308 A C -0.840 176.685 177.584 -0.097 0.000 1.071 308 A CA -0.709 51.202 52.037 -0.210 0.000 0.658 308 A CB 1.111 20.002 19.000 -0.183 0.000 1.285 308 A HN 0.400 nan 8.150 nan 0.000 0.427 309 S N 0.673 116.352 115.700 -0.036 0.000 2.586 309 S HA 0.398 4.868 4.470 -0.001 0.000 0.274 309 S C 0.061 174.661 174.600 -0.000 0.000 1.281 309 S CA -0.543 57.677 58.200 0.033 0.000 1.035 309 S CB 0.813 64.131 63.200 0.197 0.000 0.962 309 S HN 0.563 nan 8.310 nan 0.000 0.512 310 K N 1.222 121.616 120.400 -0.010 0.000 2.440 310 K HA 0.244 4.564 4.320 -0.001 0.000 0.270 310 K C 0.036 176.604 176.600 -0.053 0.000 0.980 310 K CA -0.258 56.001 56.287 -0.046 0.000 0.953 310 K CB 0.236 32.711 32.500 -0.042 0.000 0.925 310 K HN 0.455 nan 8.250 nan 0.000 0.497 311 V N 0.090 119.935 119.914 -0.115 0.000 2.864 311 V HA 0.564 4.683 4.120 -0.001 0.000 0.314 311 V C -0.632 175.383 176.094 -0.132 0.000 1.073 311 V CA -1.130 61.090 62.300 -0.134 0.000 0.956 311 V CB 1.295 32.990 31.823 -0.213 0.000 1.023 311 V HN 0.555 nan 8.190 nan 0.000 0.435 312 L N 2.685 123.840 121.223 -0.113 0.000 2.344 312 L HA 0.604 4.943 4.340 -0.001 0.000 0.272 312 L C -0.014 176.792 176.870 -0.107 0.000 1.035 312 L CA -0.766 54.016 54.840 -0.097 0.000 0.807 312 L CB 1.639 43.654 42.059 -0.074 0.000 1.237 312 L HN 0.987 nan 8.230 nan 0.000 0.442 313 D N 0.655 121.001 120.400 -0.091 0.000 2.478 313 D HA 0.156 4.796 4.640 -0.001 0.000 0.269 313 D C 0.831 177.094 176.300 -0.061 0.000 1.232 313 D CA -0.470 53.481 54.000 -0.081 0.000 1.059 313 D CB 0.721 41.478 40.800 -0.071 0.000 1.104 313 D HN 0.365 nan 8.370 nan 0.000 0.566 314 L N -0.683 120.513 121.223 -0.045 0.000 2.465 314 L HA -0.032 4.307 4.340 -0.001 0.000 0.224 314 L C 0.928 177.803 176.870 0.009 0.000 1.145 314 L CA 0.820 55.649 54.840 -0.019 0.000 0.834 314 L CB -0.333 41.730 42.059 0.006 0.000 0.944 314 L HN 0.349 nan 8.230 nan 0.000 0.451 315 D N -0.059 120.339 120.400 -0.003 0.000 2.339 315 D HA 0.067 4.706 4.640 -0.001 0.000 0.217 315 D C 1.616 177.915 176.300 -0.002 0.000 1.050 315 D CA 0.978 54.981 54.000 0.004 0.000 0.856 315 D CB 0.711 41.510 40.800 -0.002 0.000 0.922 315 D HN 0.342 nan 8.370 nan 0.000 0.518 316 G N 1.180 109.971 108.800 -0.015 0.000 2.141 316 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.242 316 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.242 316 G C 0.153 175.037 174.900 -0.027 0.000 0.982 316 G CA -0.391 44.697 45.100 -0.019 0.000 0.662 316 G HN 0.184 nan 8.290 nan 0.000 0.527 317 N N -0.186 118.493 118.700 -0.034 0.000 2.492 317 N HA 0.505 5.245 4.740 -0.001 0.000 0.289 317 N C 0.436 175.913 175.510 -0.054 0.000 1.133 317 N CA -0.390 52.637 53.050 -0.038 0.000 0.961 317 N CB 1.902 40.368 38.487 -0.035 0.000 1.186 317 N HN 0.050 nan 8.380 nan 0.000 0.493 318 V N 2.147 122.027 119.914 -0.055 0.000 2.572 318 V HA -0.011 4.108 4.120 -0.001 0.000 0.291 318 V C 0.833 176.876 176.094 -0.086 0.000 1.039 318 V CA -0.229 62.029 62.300 -0.070 0.000 1.055 318 V CB 0.483 32.269 31.823 -0.062 0.000 0.969 318 V HN 0.444 nan 8.190 nan 0.000 0.482 319 Q N 2.861 122.591 119.800 -0.117 0.000 2.337 319 Q HA 0.130 4.469 4.340 -0.001 0.000 0.270 319 Q C -0.007 175.917 176.000 -0.127 0.000 1.002 319 Q CA -0.147 55.573 55.803 -0.138 0.000 0.888 319 Q CB 0.834 29.449 28.738 -0.206 0.000 1.222 319 Q HN 0.694 nan 8.270 nan 0.000 0.400 320 E N 1.521 121.656 120.200 -0.109 0.000 2.415 320 E HA 0.110 4.459 4.350 -0.001 0.000 0.262 320 E C -0.382 176.152 176.600 -0.110 0.000 1.038 320 E CA 0.351 56.695 56.400 -0.093 0.000 0.921 320 E CB 0.430 30.085 29.700 -0.075 0.000 0.950 320 E HN 0.358 nan 8.360 nan 0.000 0.438 321 I N 3.154 123.669 120.570 -0.091 0.000 2.377 321 I HA 0.304 4.473 4.170 -0.001 0.000 0.293 321 I C -0.279 175.797 176.117 -0.068 0.000 0.987 321 I CA -0.481 60.764 61.300 -0.091 0.000 1.185 321 I CB 0.945 38.898 38.000 -0.079 0.000 1.341 321 I HN 0.292 nan 8.210 nan 0.000 0.455 322 I N 6.503 127.034 120.570 -0.065 0.000 2.377 322 I HA 0.294 4.464 4.170 -0.001 0.000 0.293 322 I C -0.208 175.889 176.117 -0.033 0.000 0.987 322 I CA -0.725 60.547 61.300 -0.047 0.000 1.185 322 I CB 1.568 39.539 38.000 -0.048 0.000 1.341 322 I HN 0.344 nan 8.210 nan 0.000 0.455 323 L N 6.202 127.410 121.223 -0.024 0.000 2.462 323 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 323 L C 0.851 177.715 176.870 -0.011 0.000 1.166 323 L CA 0.066 54.897 54.840 -0.014 0.000 0.880 323 L CB 0.239 42.291 42.059 -0.011 0.000 1.142 323 L HN 0.578 nan 8.230 nan 0.000 0.473 324 R N 1.634 122.132 120.500 -0.004 0.000 2.522 324 R HA 0.000 4.339 4.340 -0.001 0.000 0.284 324 R C 0.879 177.178 176.300 -0.003 0.000 1.032 324 R CA 0.594 56.693 56.100 -0.003 0.000 1.049 324 R CB 0.694 30.998 30.300 0.007 0.000 0.956 324 R HN 0.810 nan 8.270 nan 0.000 0.422 325 T N -0.856 113.692 114.554 -0.009 0.000 2.990 325 T HA 0.084 4.433 4.350 -0.001 0.000 0.249 325 T C 0.315 175.010 174.700 -0.009 0.000 1.039 325 T CA -0.349 61.748 62.100 -0.006 0.000 1.036 325 T CB 0.203 69.067 68.868 -0.008 0.000 0.994 325 T HN 0.457 nan 8.240 nan 0.000 0.489 326 D N 2.809 123.193 120.400 -0.027 0.000 2.364 326 D HA 0.187 4.826 4.640 -0.001 0.000 0.236 326 D C -0.014 176.272 176.300 -0.023 0.000 1.221 326 D CA 0.034 54.003 54.000 -0.052 0.000 0.891 326 D CB 0.238 40.969 40.800 -0.115 0.000 1.190 326 D HN 0.237 nan 8.370 nan 0.000 0.449 327 D N -0.399 119.994 120.400 -0.012 0.000 2.449 327 D HA -0.008 4.631 4.640 -0.001 0.000 0.236 327 D C 0.135 176.538 176.300 0.172 0.000 1.149 327 D CA 0.336 54.394 54.000 0.098 0.000 0.878 327 D CB 0.431 41.347 40.800 0.195 0.000 1.198 327 D HN 0.065 nan 8.370 nan 0.000 0.446 328 S N 0.793 116.578 115.700 0.142 0.000 2.489 328 S HA 0.033 4.502 4.470 -0.001 0.000 0.277 328 S C 1.116 175.728 174.600 0.020 0.000 1.230 328 S CA -0.576 57.677 58.200 0.088 0.000 1.053 328 S CB 1.028 64.236 63.200 0.014 0.000 0.955 328 S HN 0.443 nan 8.310 nan 0.000 0.488 329 E N 3.804 123.973 120.200 -0.051 0.000 2.118 329 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 329 E C 1.766 177.975 176.600 -0.652 0.000 0.992 329 E CA 1.428 57.563 56.400 -0.442 0.000 0.804 329 E CB -0.144 29.337 29.700 -0.365 0.000 0.741 329 E HN 0.857 nan 8.360 nan 0.000 0.458 330 L N 0.794 121.552 121.223 -0.776 0.000 1.994 330 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 330 L C 2.304 179.019 176.870 -0.258 0.000 1.071 330 L CA 1.623 56.072 54.840 -0.652 0.000 0.745 330 L CB -0.229 41.620 42.059 -0.349 0.000 0.892 330 L HN 0.125 nan 8.230 nan 0.000 0.431 331 E N -0.111 119.999 120.200 -0.150 0.000 2.051 331 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 331 E C 2.175 178.763 176.600 -0.019 0.000 0.991 331 E CA 1.854 58.229 56.400 -0.042 0.000 0.799 331 E CB -0.617 29.085 29.700 0.004 0.000 0.748 331 E HN 0.641 nan 8.360 nan 0.000 0.449 332 V N -0.526 119.353 119.914 -0.058 0.000 3.217 332 V HA -0.038 4.081 4.120 -0.001 0.000 0.264 332 V C 1.983 178.053 176.094 -0.041 0.000 1.135 332 V CA 1.862 64.165 62.300 0.006 0.000 1.142 332 V CB -0.683 31.131 31.823 -0.015 0.000 0.754 332 V HN 0.278 nan 8.190 nan 0.000 0.484 333 T N -0.787 113.676 114.554 -0.152 0.000 3.056 333 T HA 0.266 4.615 4.350 -0.001 0.000 0.243 333 T C 1.543 176.220 174.700 -0.039 0.000 0.995 333 T CA 0.957 62.968 62.100 -0.149 0.000 1.091 333 T CB 0.005 68.723 68.868 -0.250 0.000 0.990 333 T HN 0.656 nan 8.240 nan 0.000 0.464 334 I N -0.831 119.721 120.570 -0.030 0.000 4.240 334 I HA 0.590 4.759 4.170 -0.001 0.000 0.331 334 I C 1.000 177.150 176.117 0.054 0.000 1.381 334 I CA -0.919 60.401 61.300 0.033 0.000 1.136 334 I CB 0.094 38.126 38.000 0.053 0.000 1.137 334 I HN 0.222 nan 8.210 nan 0.000 0.411 335 G N 0.873 109.696 108.800 0.039 0.000 2.621 335 G HA2 0.431 4.391 3.960 -0.001 0.000 0.271 335 G HA3 0.431 4.391 3.960 -0.001 0.000 0.271 335 G C 1.022 175.971 174.900 0.083 0.000 1.236 335 G CA 0.129 45.261 45.100 0.054 0.000 0.958 335 G HN 0.266 nan 8.290 nan 0.000 0.512 336 A N -0.744 122.124 122.820 0.079 0.000 1.978 336 A HA -0.031 4.288 4.320 -0.001 0.000 0.220 336 A C 1.556 179.204 177.584 0.107 0.000 1.170 336 A CA 1.966 54.056 52.037 0.088 0.000 0.636 336 A CB -0.117 18.926 19.000 0.072 0.000 0.810 336 A HN 0.456 nan 8.150 nan 0.000 0.448 337 D N -0.780 119.686 120.400 0.109 0.000 2.424 337 D HA 0.271 4.910 4.640 -0.001 0.000 0.220 337 D C 0.706 177.117 176.300 0.184 0.000 1.150 337 D CA 0.558 54.637 54.000 0.133 0.000 0.831 337 D CB 0.228 41.094 40.800 0.110 0.000 0.981 337 D HN 0.371 nan 8.370 nan 0.000 0.500 338 G N 0.463 109.373 108.800 0.183 0.000 2.521 338 G HA2 0.594 4.553 3.960 -0.001 0.000 0.323 338 G HA3 0.594 4.553 3.960 -0.001 0.000 0.323 338 G C -0.769 174.316 174.900 0.308 0.000 1.211 338 G CA -0.640 44.590 45.100 0.216 0.000 0.979 338 G HN 0.085 nan 8.290 nan 0.000 0.490 339 F N -0.831 119.173 119.950 0.090 0.000 2.693 339 F HA 0.783 5.310 4.527 -0.001 0.000 0.309 339 F C -0.487 175.371 175.800 0.097 0.000 1.129 339 F CA -1.145 56.842 58.000 -0.022 0.000 0.948 339 F CB 1.567 40.435 39.000 -0.219 0.000 1.315 339 F HN 0.784 nan 8.300 nan 0.000 0.447 340 S N 1.672 117.363 115.700 -0.014 0.000 2.627 340 S HA 0.903 5.372 4.470 -0.001 0.000 0.283 340 S C -1.286 173.411 174.600 0.161 0.000 1.127 340 S CA -0.724 57.418 58.200 -0.096 0.000 0.863 340 S CB 2.039 65.195 63.200 -0.072 0.000 1.121 340 S HN 1.319 nan 8.310 nan 0.000 0.479 341 F N -1.388 118.642 119.950 0.134 0.000 2.593 341 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 341 F C 0.793 176.659 175.800 0.111 0.000 1.060 341 F CA -0.967 57.104 58.000 0.118 0.000 0.940 341 F CB 1.138 40.235 39.000 0.161 0.000 1.268 341 F HN 0.491 nan 8.300 nan 0.000 0.475 342 T N -0.364 114.395 114.554 0.341 0.000 2.953 342 T HA 0.215 4.564 4.350 -0.001 0.000 0.247 342 T C 0.473 175.393 174.700 0.367 0.000 1.029 342 T CA 0.596 62.850 62.100 0.256 0.000 1.144 342 T CB -0.118 68.832 68.868 0.137 0.000 0.870 342 T HN 0.447 nan 8.240 nan 0.000 0.446 343 R N 1.138 121.836 120.500 0.330 0.000 2.437 343 R HA 0.671 5.011 4.340 -0.001 0.000 0.310 343 R C -0.662 175.606 176.300 -0.053 0.000 0.955 343 R CA -0.554 55.657 56.100 0.185 0.000 0.851 343 R CB 1.435 31.775 30.300 0.067 0.000 1.161 343 R HN 0.244 nan 8.270 nan 0.000 0.446 344 A N 1.780 124.356 122.820 -0.405 0.000 2.566 344 A HA 0.351 4.671 4.320 -0.001 0.000 0.245 344 A C 1.375 178.710 177.584 -0.416 0.000 1.056 344 A CA 1.157 52.622 52.037 -0.954 0.000 0.757 344 A CB -0.520 18.058 19.000 -0.704 0.000 0.979 344 A HN 1.019 nan 8.150 nan 0.000 0.508 345 G N 1.754 110.339 108.800 -0.359 0.000 2.199 345 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.254 345 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.254 345 G C 0.050 174.894 174.900 -0.093 0.000 0.982 345 G CA 0.471 45.471 45.100 -0.167 0.000 0.632 345 G HN 1.040 nan 8.290 nan 0.000 0.529 346 D N 0.273 120.630 120.400 -0.072 0.000 2.274 346 D HA 0.527 5.166 4.640 -0.001 0.000 0.239 346 D C 1.212 177.521 176.300 0.014 0.000 1.104 346 D CA -0.495 53.492 54.000 -0.022 0.000 0.840 346 D CB 1.365 42.160 40.800 -0.008 0.000 1.100 346 D HN 0.140 nan 8.370 nan 0.000 0.477 347 E N 2.438 122.644 120.200 0.009 0.000 2.150 347 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 347 E C -0.137 176.469 176.600 0.010 0.000 0.985 347 E CA 0.493 56.915 56.400 0.036 0.000 0.814 347 E CB 0.027 29.729 29.700 0.003 0.000 0.752 347 E HN 0.445 nan 8.360 nan 0.000 0.466 348 D N -0.744 119.650 120.400 -0.010 0.000 2.417 348 D HA 0.211 4.850 4.640 -0.001 0.000 0.250 348 D C 0.727 176.997 176.300 -0.049 0.000 1.166 348 D CA 1.285 55.268 54.000 -0.028 0.000 0.881 348 D CB 0.370 41.161 40.800 -0.016 0.000 1.164 348 D HN 0.325 nan 8.370 nan 0.000 0.467 349 G N 2.487 111.215 108.800 -0.121 0.000 2.148 349 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 349 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 349 G C 0.348 175.004 174.900 -0.408 0.000 0.981 349 G CA 0.408 45.386 45.100 -0.203 0.000 0.670 349 G HN 0.570 nan 8.290 nan 0.000 0.528 350 S N -0.801 114.675 115.700 -0.373 0.000 2.651 350 S HA 0.797 5.266 4.470 -0.001 0.000 0.291 350 S C -0.748 173.469 174.600 -0.638 0.000 1.141 350 S CA -0.399 57.594 58.200 -0.345 0.000 1.027 350 S CB 1.066 64.281 63.200 0.025 0.000 1.043 350 S HN 0.334 nan 8.310 nan 0.000 0.530 351 Y N 0.976 121.279 120.300 0.005 0.000 2.361 351 Y HA 0.424 4.974 4.550 -0.000 0.000 0.337 351 Y C 0.232 176.070 175.900 -0.103 0.000 0.965 351 Y CA -0.746 57.371 58.100 0.029 0.000 1.091 351 Y CB 1.189 39.675 38.460 0.042 0.000 1.182 351 Y HN 0.594 nan 8.280 nan 0.000 0.450 352 H N 1.498 120.723 119.070 0.259 0.000 2.589 352 H HA 0.384 4.939 4.556 -0.002 0.000 0.335 352 H C 0.758 176.191 175.328 0.176 0.000 1.019 352 H CA -0.368 55.808 56.048 0.213 0.000 1.213 352 H CB 1.977 31.811 29.762 0.120 0.000 1.472 352 H HN 0.971 nan 8.280 nan 0.000 0.508 353 G N 3.292 112.244 108.800 0.254 0.000 2.168 353 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.257 353 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.257 353 G C 0.109 175.102 174.900 0.153 0.000 0.997 353 G CA 0.996 46.204 45.100 0.181 0.000 0.708 353 G HN 0.785 nan 8.290 nan 0.000 0.520 354 Q N -2.225 117.674 119.800 0.166 0.000 2.737 354 Q HA 0.795 5.134 4.340 -0.001 0.000 0.307 354 Q C -0.173 175.892 176.000 0.108 0.000 0.905 354 Q CA -0.550 55.334 55.803 0.134 0.000 0.753 354 Q CB 0.562 29.381 28.738 0.135 0.000 1.463 354 Q HN 1.315 nan 8.270 nan 0.000 0.455 355 A N 0.996 123.854 122.820 0.064 0.000 2.259 355 A HA 0.644 4.964 4.320 -0.001 0.000 0.278 355 A C 0.238 177.666 177.584 -0.260 0.000 1.107 355 A CA 0.052 52.072 52.037 -0.029 0.000 0.828 355 A CB 0.403 19.429 19.000 0.043 0.000 1.111 355 A HN 0.832 nan 8.150 nan 0.000 0.498 356 S N -0.138 115.241 115.700 -0.535 0.000 2.608 356 S HA 0.371 4.840 4.470 -0.001 0.000 0.261 356 S C 0.040 174.393 174.600 -0.411 0.000 1.314 356 S CA 0.160 57.706 58.200 -1.090 0.000 0.992 356 S CB 0.394 63.116 63.200 -0.797 0.000 0.935 356 S HN 0.765 nan 8.310 nan 0.000 0.564 357 K N -0.395 119.803 120.400 -0.337 0.000 3.407 357 K HA -0.178 4.141 4.320 -0.001 0.000 0.312 357 K C 0.901 177.270 176.600 -0.385 0.000 1.302 357 K CA 1.102 57.290 56.287 -0.165 0.000 0.931 357 K CB -2.417 30.081 32.500 -0.004 0.000 1.257 357 K HN 1.965 nan 8.250 nan 0.000 0.454 358 G N -0.510 108.104 108.800 -0.311 0.000 2.144 358 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 358 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 358 G C -0.134 174.516 174.900 -0.417 0.000 0.988 358 G CA 0.092 44.984 45.100 -0.346 0.000 0.659 358 G HN 0.156 nan 8.290 nan 0.000 0.522 359 F N 0.758 120.697 119.950 -0.018 0.000 2.458 359 F HA 0.743 5.270 4.527 -0.001 0.000 0.330 359 F C 0.753 176.556 175.800 0.006 0.000 1.082 359 F CA -0.753 57.244 58.000 -0.005 0.000 0.995 359 F CB 1.541 40.530 39.000 -0.018 0.000 1.170 359 F HN -0.122 nan 8.300 nan 0.000 0.478 360 K N 1.404 121.948 120.400 0.240 0.000 2.258 360 K HA 0.599 4.918 4.320 -0.001 0.000 0.236 360 K C -0.962 175.716 176.600 0.130 0.000 1.008 360 K CA -1.032 55.346 56.287 0.152 0.000 0.869 360 K CB 1.820 34.391 32.500 0.117 0.000 1.171 360 K HN 0.462 nan 8.250 nan 0.000 0.447 361 L N 1.666 122.946 121.223 0.095 0.000 2.455 361 L HA 0.116 4.455 4.340 -0.001 0.000 0.272 361 L C 1.075 177.981 176.870 0.061 0.000 1.174 361 L CA -0.230 54.654 54.840 0.072 0.000 0.869 361 L CB 0.347 42.448 42.059 0.070 0.000 1.130 361 L HN 0.740 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.825 108.800 0.042 0.000 5.446 362 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.120 45.100 0.034 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925