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 3eck_1_B 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 29.699 29.700 -0.001 0.000 0.812 5 I N 5.100 125.667 120.570 -0.005 0.000 2.325 5 I HA 0.299 4.469 4.170 -0.001 0.000 0.291 5 I C -1.918 174.197 176.117 -0.005 0.000 1.019 5 I CA -1.742 59.547 61.300 -0.018 0.000 1.302 5 I CB 0.829 38.821 38.000 -0.015 0.000 1.401 5 I HN 0.270 nan 8.210 nan 0.000 0.485 6 P HA 0.037 nan 4.420 nan 0.000 0.271 6 P C -0.888 176.376 177.300 -0.059 0.000 1.218 6 P CA -0.565 62.508 63.100 -0.044 0.000 0.780 6 P CB 0.784 32.445 31.700 -0.065 0.000 0.901 7 K N 3.620 123.993 120.400 -0.046 0.000 2.316 7 K HA 0.275 4.595 4.320 -0.001 0.000 0.289 7 K C -2.106 174.422 176.600 -0.121 0.000 1.070 7 K CA -1.681 54.574 56.287 -0.053 0.000 0.928 7 K CB -0.335 32.161 32.500 -0.008 0.000 1.039 7 K HN 0.286 nan 8.250 nan 0.000 0.480 8 P HA -0.078 nan 4.420 nan 0.000 0.268 8 P C 0.583 177.803 177.300 -0.133 0.000 1.208 8 P CA -0.457 62.468 63.100 -0.292 0.000 0.777 8 P CB 0.793 32.090 31.700 -0.673 0.000 0.875 9 V N 0.938 120.791 119.914 -0.100 0.000 2.453 9 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 9 V C 1.235 177.316 176.094 -0.023 0.000 1.048 9 V CA 1.650 63.921 62.300 -0.048 0.000 1.049 9 V CB -1.273 30.526 31.823 -0.041 0.000 0.672 9 V HN 0.685 nan 8.190 nan 0.000 0.457 10 A N 2.547 125.345 122.820 -0.036 0.000 2.540 10 A HA 0.294 4.613 4.320 -0.001 0.000 0.239 10 A C -1.855 175.801 177.584 0.121 0.000 1.061 10 A CA -0.680 51.372 52.037 0.025 0.000 0.758 10 A CB -0.591 18.419 19.000 0.017 0.000 0.991 10 A HN 0.343 nan 8.150 nan 0.000 0.502 11 P HA 0.279 nan 4.420 nan 0.000 0.271 11 P C -0.103 177.240 177.300 0.071 0.000 1.218 11 P CA 0.089 63.234 63.100 0.076 0.000 0.780 11 P CB 0.720 32.426 31.700 0.010 0.000 0.901 12 A N 5.046 127.819 122.820 -0.078 0.000 2.462 12 A HA 0.391 4.710 4.320 -0.001 0.000 0.243 12 A C -1.863 175.506 177.584 -0.359 0.000 1.076 12 A CA -1.211 50.526 52.037 -0.500 0.000 0.773 12 A CB -1.200 17.506 19.000 -0.489 0.000 1.010 12 A HN 0.448 nan 8.150 nan 0.000 0.493 13 P HA 0.032 nan 4.420 nan 0.000 0.268 13 P C -0.766 176.389 177.300 -0.241 0.000 1.205 13 P CA -0.080 62.847 63.100 -0.289 0.000 0.771 13 P CB 0.517 31.991 31.700 -0.376 0.000 0.858 14 D N 3.102 123.408 120.400 -0.156 0.000 2.359 14 D HA 0.148 4.787 4.640 -0.001 0.000 0.250 14 D C -0.131 176.100 176.300 -0.115 0.000 1.264 14 D CA -0.146 53.771 54.000 -0.140 0.000 0.911 14 D CB -0.496 40.246 40.800 -0.098 0.000 1.056 14 D HN 0.201 nan 8.370 nan 0.000 0.499 15 I N 4.942 125.407 120.570 -0.175 0.000 2.371 15 I HA 0.048 4.217 4.170 -0.001 0.000 0.290 15 I C 1.619 177.649 176.117 -0.145 0.000 1.028 15 I CA -0.572 60.644 61.300 -0.140 0.000 1.345 15 I CB 1.555 39.395 38.000 -0.267 0.000 1.407 15 I HN 0.315 nan 8.210 nan 0.000 0.501 16 L N 6.091 127.281 121.223 -0.054 0.000 2.102 16 L HA 0.144 4.484 4.340 -0.001 0.000 0.202 16 L C 0.689 177.542 176.870 -0.029 0.000 1.076 16 L CA 0.764 55.584 54.840 -0.033 0.000 0.761 16 L CB -0.143 41.919 42.059 0.005 0.000 0.921 16 L HN 0.708 nan 8.230 nan 0.000 0.444 17 R N -1.536 118.974 120.500 0.016 0.000 3.033 17 R HA 0.225 4.565 4.340 -0.001 0.000 0.284 17 R C -0.841 175.533 176.300 0.123 0.000 0.997 17 R CA -0.842 55.286 56.100 0.048 0.000 0.851 17 R CB 0.035 30.328 30.300 -0.012 0.000 1.297 17 R HN 0.042 nan 8.270 nan 0.000 0.518 18 C N 0.224 119.534 119.300 0.016 0.000 2.657 18 C HA 0.713 5.173 4.460 -0.001 0.000 0.420 18 C C 1.310 176.133 174.990 -0.279 0.000 1.323 18 C CA 0.348 59.144 59.018 -0.371 0.000 1.894 18 C CB 0.195 27.355 27.740 -0.967 0.000 2.681 18 C HN 0.943 nan 8.230 nan 0.000 0.613 19 A N 2.505 125.207 122.820 -0.196 0.000 1.964 19 A HA 0.593 4.912 4.320 -0.001 0.000 0.198 19 A C 0.247 177.933 177.584 0.170 0.000 1.599 19 A CA 0.626 52.680 52.037 0.029 0.000 0.968 19 A CB 0.086 19.238 19.000 0.252 0.000 1.029 19 A HN 1.669 nan 8.150 nan 0.000 0.508 20 Y N -3.125 117.222 120.300 0.078 0.000 2.641 20 Y HA 0.731 5.281 4.550 -0.001 0.000 0.333 20 Y C -0.834 175.127 175.900 0.101 0.000 1.174 20 Y CA -1.204 56.962 58.100 0.110 0.000 1.057 20 Y CB 0.566 39.127 38.460 0.168 0.000 1.322 20 Y HN 0.402 nan 8.280 nan 0.000 0.457 21 A N 1.770 124.688 122.820 0.164 0.000 2.350 21 A HA 0.620 4.939 4.320 -0.001 0.000 0.324 21 A C -1.221 176.396 177.584 0.055 0.000 1.118 21 A CA -0.785 51.194 52.037 -0.097 0.000 0.783 21 A CB 1.517 20.443 19.000 -0.124 0.000 1.236 21 A HN 0.794 nan 8.150 nan 0.000 0.457 22 E N 2.500 122.661 120.200 -0.064 0.000 2.092 22 E HA 0.527 4.877 4.350 -0.001 0.000 0.271 22 E C -1.448 175.060 176.600 -0.153 0.000 0.919 22 E CA -0.301 56.061 56.400 -0.064 0.000 0.760 22 E CB 0.555 30.247 29.700 -0.012 0.000 1.106 22 E HN 0.618 nan 8.360 nan 0.000 0.408 23 L N 4.399 125.514 121.223 -0.181 0.000 2.307 23 L HA 0.417 4.757 4.340 -0.001 0.000 0.284 23 L C -0.359 176.443 176.870 -0.112 0.000 1.023 23 L CA -1.206 53.500 54.840 -0.224 0.000 0.810 23 L CB 1.758 43.607 42.059 -0.349 0.000 1.231 23 L HN 0.326 nan 8.230 nan 0.000 0.423 24 V N 4.008 123.896 119.914 -0.043 0.000 2.488 24 V HA 0.274 4.394 4.120 -0.001 0.000 0.277 24 V C 0.251 176.424 176.094 0.132 0.000 1.046 24 V CA -0.458 61.857 62.300 0.025 0.000 0.986 24 V CB 1.385 33.219 31.823 0.018 0.000 0.989 24 V HN 0.553 nan 8.190 nan 0.000 0.475 25 V N 1.965 121.928 119.914 0.081 0.000 2.864 25 V HA 0.640 4.759 4.120 -0.001 0.000 0.314 25 V C 0.768 176.882 176.094 0.034 0.000 1.073 25 V CA 0.162 62.515 62.300 0.088 0.000 0.956 25 V CB 1.627 33.511 31.823 0.102 0.000 1.023 25 V HN 0.831 nan 8.190 nan 0.000 0.435 26 T N -2.165 112.395 114.554 0.010 0.000 3.009 26 T HA 0.115 4.464 4.350 -0.001 0.000 0.258 26 T C 0.450 175.150 174.700 -0.001 0.000 1.063 26 T CA 1.152 63.249 62.100 -0.005 0.000 1.139 26 T CB -0.055 68.799 68.868 -0.024 0.000 0.890 26 T HN 0.809 nan 8.240 nan 0.000 0.471 27 D N 0.385 120.788 120.400 0.005 0.000 2.440 27 D HA 0.262 4.902 4.640 -0.001 0.000 0.252 27 D C 0.599 176.915 176.300 0.025 0.000 1.180 27 D CA -0.595 53.410 54.000 0.009 0.000 0.894 27 D CB 1.688 42.488 40.800 0.000 0.000 1.111 27 D HN 0.034 nan 8.370 nan 0.000 0.544 28 L N 4.444 125.681 121.223 0.024 0.000 2.083 28 L HA -0.018 4.321 4.340 -0.001 0.000 0.209 28 L C 2.173 179.069 176.870 0.042 0.000 1.083 28 L CA 2.201 57.060 54.840 0.032 0.000 0.752 28 L CB -0.356 41.713 42.059 0.018 0.000 0.899 28 L HN 0.528 nan 8.230 nan 0.000 0.433 29 A N -0.872 121.966 122.820 0.030 0.000 1.898 29 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 29 A C 2.322 179.934 177.584 0.046 0.000 1.181 29 A CA 1.795 53.850 52.037 0.031 0.000 0.620 29 A CB -0.443 18.567 19.000 0.017 0.000 0.819 29 A HN 0.453 nan 8.150 nan 0.000 0.442 30 K N -0.038 120.387 120.400 0.042 0.000 2.057 30 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 30 K C 2.333 178.988 176.600 0.090 0.000 1.049 30 K CA 1.514 57.829 56.287 0.047 0.000 0.931 30 K CB -0.204 32.307 32.500 0.018 0.000 0.714 30 K HN 0.429 nan 8.250 nan 0.000 0.440 31 S N 0.821 116.592 115.700 0.118 0.000 2.368 31 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 31 S C 1.886 176.677 174.600 0.319 0.000 1.030 31 S CA 0.953 59.299 58.200 0.243 0.000 0.999 31 S CB -0.149 63.203 63.200 0.253 0.000 0.844 31 S HN 0.290 nan 8.310 nan 0.000 0.459 32 R N 1.464 122.075 120.500 0.185 0.000 2.091 32 R HA -0.132 4.208 4.340 -0.001 0.000 0.238 32 R C 2.172 178.541 176.300 0.116 0.000 1.136 32 R CA 1.680 57.865 56.100 0.142 0.000 0.959 32 R CB -0.391 29.950 30.300 0.068 0.000 0.856 32 R HN 0.359 nan 8.270 nan 0.000 0.437 33 N N -0.252 118.504 118.700 0.093 0.000 2.104 33 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 33 N C 1.501 177.043 175.510 0.052 0.000 1.024 33 N CA 1.530 54.613 53.050 0.056 0.000 0.853 33 N CB -0.257 38.260 38.487 0.051 0.000 1.008 33 N HN 0.211 nan 8.380 nan 0.000 0.424 34 F N -0.346 119.559 119.950 -0.075 0.000 2.098 34 F HA -0.057 4.469 4.527 -0.002 0.000 0.294 34 F C 1.532 177.187 175.800 -0.242 0.000 1.107 34 F CA 1.395 59.272 58.000 -0.205 0.000 1.234 34 F CB -0.539 38.259 39.000 -0.336 0.000 1.002 34 F HN 0.073 nan 8.300 nan 0.000 0.472 35 Y N -0.878 119.452 120.300 0.049 0.000 2.337 35 Y HA -0.065 4.484 4.550 -0.002 0.000 0.293 35 Y C 2.212 178.002 175.900 -0.183 0.000 1.123 35 Y CA 1.254 59.297 58.100 -0.096 0.000 1.201 35 Y CB -0.577 37.899 38.460 0.026 0.000 1.011 35 Y HN -0.074 nan 8.280 nan 0.000 0.545 36 V N -0.807 119.113 119.914 0.010 0.000 2.490 36 V HA -0.114 4.005 4.120 -0.001 0.000 0.238 36 V C 1.593 177.615 176.094 -0.120 0.000 1.056 36 V CA 1.448 63.708 62.300 -0.066 0.000 1.075 36 V CB -0.329 31.477 31.823 -0.027 0.000 0.746 36 V HN 0.180 nan 8.190 nan 0.000 0.479 37 D N 0.355 120.699 120.400 -0.093 0.000 2.123 37 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 37 D C 2.090 178.300 176.300 -0.151 0.000 0.976 37 D CA 1.228 55.168 54.000 -0.101 0.000 0.831 37 D CB -0.069 40.696 40.800 -0.059 0.000 0.974 37 D HN 0.289 nan 8.370 nan 0.000 0.469 38 V N 0.820 120.603 119.914 -0.218 0.000 2.300 38 V HA -0.083 4.036 4.120 -0.001 0.000 0.241 38 V C 2.465 178.352 176.094 -0.345 0.000 1.034 38 V CA 0.956 63.078 62.300 -0.296 0.000 1.021 38 V CB -0.303 31.270 31.823 -0.417 0.000 0.662 38 V HN 0.122 nan 8.190 nan 0.000 0.458 39 L N 0.182 121.142 121.223 -0.437 0.000 2.446 39 L HA 0.302 4.642 4.340 -0.001 0.000 0.219 39 L C 1.778 178.463 176.870 -0.308 0.000 1.116 39 L CA 0.937 55.542 54.840 -0.392 0.000 0.844 39 L CB -0.366 41.415 42.059 -0.463 0.000 0.970 39 L HN 0.619 nan 8.230 nan 0.000 0.457 40 G N 0.611 109.243 108.800 -0.280 0.000 2.143 40 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 40 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 40 G C 0.269 174.912 174.900 -0.429 0.000 0.981 40 G CA -0.189 44.722 45.100 -0.315 0.000 0.665 40 G HN 0.195 nan 8.290 nan 0.000 0.528 41 L N 1.128 122.157 121.223 -0.323 0.000 2.483 41 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 41 L C 0.953 177.625 176.870 -0.330 0.000 1.220 41 L CA -0.472 54.197 54.840 -0.284 0.000 0.833 41 L CB 0.357 42.309 42.059 -0.178 0.000 1.102 41 L HN 0.191 nan 8.230 nan 0.000 0.490 42 H N 1.326 120.390 119.070 -0.010 0.000 2.467 42 H HA 0.245 4.801 4.556 -0.000 0.000 0.326 42 H C -0.634 174.696 175.328 0.003 0.000 1.094 42 H CA -0.692 55.363 56.048 0.011 0.000 1.253 42 H CB 1.701 31.485 29.762 0.037 0.000 1.439 42 H HN 0.204 nan 8.280 nan 0.000 0.479 43 V N 3.359 123.329 119.914 0.092 0.000 2.455 43 V HA -0.041 4.079 4.120 -0.001 0.000 0.273 43 V C 1.046 177.172 176.094 0.053 0.000 1.045 43 V CA 0.221 62.555 62.300 0.058 0.000 0.976 43 V CB 1.147 32.987 31.823 0.027 0.000 0.993 43 V HN 0.838 nan 8.190 nan 0.000 0.475 44 S N 3.383 119.100 115.700 0.029 0.000 2.439 44 S HA 0.158 4.628 4.470 -0.001 0.000 0.224 44 S C -0.111 174.540 174.600 0.085 0.000 1.029 44 S CA 0.523 58.684 58.200 -0.064 0.000 0.946 44 S CB 0.080 63.039 63.200 -0.402 0.000 0.797 44 S HN 0.753 nan 8.310 nan 0.000 0.504 45 Y N 0.968 121.280 120.300 0.019 0.000 2.583 45 Y HA 0.401 4.951 4.550 0.001 0.000 0.330 45 Y C -1.948 174.039 175.900 0.146 0.000 1.185 45 Y CA -1.064 57.061 58.100 0.042 0.000 1.107 45 Y CB 0.741 39.157 38.460 -0.073 0.000 1.344 45 Y HN 0.189 nan 8.280 nan 0.000 0.463 46 E N 3.008 122.845 120.200 -0.605 0.000 2.392 46 E HA 0.636 4.985 4.350 -0.001 0.000 0.279 46 E C -1.973 174.291 176.600 -0.560 0.000 0.964 46 E CA -0.921 55.280 56.400 -0.333 0.000 0.777 46 E CB 3.131 32.753 29.700 -0.129 0.000 1.249 46 E HN 0.487 nan 8.360 nan 0.000 0.449 47 D N 0.006 120.297 120.400 -0.182 0.000 2.958 47 D HA 0.062 4.701 4.640 -0.001 0.000 0.306 47 D C 0.645 176.934 176.300 -0.019 0.000 1.226 47 D CA -0.545 53.399 54.000 -0.094 0.000 1.032 47 D CB -0.070 40.748 40.800 0.029 0.000 1.400 47 D HN 0.454 nan 8.370 nan 0.000 0.587 48 E N -0.207 119.997 120.200 0.006 0.000 2.418 48 E HA -0.070 4.279 4.350 -0.001 0.000 0.197 48 E C 0.105 176.718 176.600 0.021 0.000 1.026 48 E CA 0.780 57.186 56.400 0.010 0.000 0.862 48 E CB -0.363 29.344 29.700 0.011 0.000 0.799 48 E HN 0.383 nan 8.360 nan 0.000 0.518 49 N N 0.102 118.827 118.700 0.041 0.000 2.460 49 N HA 0.082 4.821 4.740 -0.001 0.000 0.193 49 N C 0.129 175.658 175.510 0.032 0.000 1.080 49 N CA 0.243 53.317 53.050 0.041 0.000 0.869 49 N CB 0.792 39.313 38.487 0.056 0.000 1.201 49 N HN 0.181 nan 8.380 nan 0.000 0.457 50 Q N 0.128 119.964 119.800 0.059 0.000 2.416 50 Q HA 0.575 4.915 4.340 -0.001 0.000 0.281 50 Q C -1.220 174.803 176.000 0.038 0.000 1.067 50 Q CA -0.477 55.335 55.803 0.015 0.000 0.809 50 Q CB 3.102 31.875 28.738 0.059 0.000 1.418 50 Q HN 0.002 nan 8.270 nan 0.000 0.411 51 I N 1.586 122.111 120.570 -0.076 0.000 2.466 51 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 51 I C -1.401 174.636 176.117 -0.134 0.000 1.026 51 I CA -0.674 60.617 61.300 -0.014 0.000 1.078 51 I CB 1.326 39.309 38.000 -0.028 0.000 1.249 51 I HN 0.523 nan 8.210 nan 0.000 0.429 52 Y N 6.582 126.866 120.300 -0.028 0.000 2.331 52 Y HA 0.651 5.200 4.550 -0.002 0.000 0.338 52 Y C -0.288 175.582 175.900 -0.051 0.000 0.976 52 Y CA -0.638 57.417 58.100 -0.075 0.000 1.137 52 Y CB 1.285 39.752 38.460 0.012 0.000 1.172 52 Y HN 0.283 nan 8.280 nan 0.000 0.478 53 L N 4.827 126.088 121.223 0.063 0.000 2.354 53 L HA 0.747 5.087 4.340 -0.001 0.000 0.264 53 L C -0.624 176.310 176.870 0.107 0.000 1.008 53 L CA -1.137 53.735 54.840 0.054 0.000 0.819 53 L CB 2.591 44.638 42.059 -0.020 0.000 1.339 53 L HN 0.633 nan 8.230 nan 0.000 0.420 54 R N -0.031 120.535 120.500 0.110 0.000 2.774 54 R HA 0.723 5.062 4.340 -0.001 0.000 0.272 54 R C -0.872 175.537 176.300 0.182 0.000 1.000 54 R CA -0.702 55.479 56.100 0.134 0.000 0.906 54 R CB 1.843 32.181 30.300 0.064 0.000 1.227 54 R HN 0.638 nan 8.270 nan 0.000 0.468 55 S N 0.814 116.634 115.700 0.200 0.000 2.655 55 S HA 0.165 4.634 4.470 -0.001 0.000 0.265 55 S C 0.643 175.393 174.600 0.250 0.000 1.240 55 S CA -0.746 57.599 58.200 0.241 0.000 0.986 55 S CB 0.444 63.810 63.200 0.276 0.000 0.985 55 S HN 0.595 nan 8.310 nan 0.000 0.562 56 F N 1.206 121.218 119.950 0.104 0.000 2.202 56 F HA -0.006 4.520 4.527 -0.001 0.000 0.301 56 F C 2.040 177.857 175.800 0.029 0.000 1.082 56 F CA 1.708 59.719 58.000 0.018 0.000 1.313 56 F CB -0.258 38.802 39.000 0.100 0.000 1.024 56 F HN 0.755 nan 8.300 nan 0.000 0.495 57 E N -0.608 119.662 120.200 0.118 0.000 2.501 57 E HA 0.008 4.358 4.350 -0.001 0.000 0.201 57 E C 0.067 176.682 176.600 0.024 0.000 1.016 57 E CA -0.177 56.250 56.400 0.045 0.000 0.920 57 E CB 0.192 29.985 29.700 0.154 0.000 1.023 57 E HN 0.157 nan 8.360 nan 0.000 0.474 58 E N 0.511 120.720 120.200 0.016 0.000 2.354 58 E HA 0.028 4.377 4.350 -0.001 0.000 0.269 58 E C 0.033 176.617 176.600 -0.026 0.000 1.036 58 E CA -0.181 56.203 56.400 -0.027 0.000 0.876 58 E CB 0.417 30.095 29.700 -0.036 0.000 1.009 58 E HN 0.152 nan 8.360 nan 0.000 0.416 59 F N 4.299 124.168 119.950 -0.134 0.000 2.727 59 F HA 0.327 4.854 4.527 -0.000 0.000 0.302 59 F C 0.589 176.267 175.800 -0.204 0.000 1.107 59 F CA -0.675 57.215 58.000 -0.182 0.000 1.277 59 F CB -0.447 38.403 39.000 -0.250 0.000 1.079 59 F HN 0.367 nan 8.300 nan 0.000 0.594 60 I N -0.645 119.406 120.570 -0.865 0.000 3.079 60 I HA 0.119 4.289 4.170 -0.001 0.000 0.295 60 I C 2.089 178.067 176.117 -0.233 0.000 1.094 60 I CA -0.397 60.586 61.300 -0.530 0.000 1.295 60 I CB 0.335 38.022 38.000 -0.521 0.000 1.443 60 I HN 0.143 nan 8.210 nan 0.000 0.607 61 H N 2.615 121.529 119.070 -0.261 0.000 2.319 61 H HA -0.155 4.400 4.556 -0.001 0.000 0.297 61 H C -0.115 175.178 175.328 -0.058 0.000 1.097 61 H CA 2.193 58.150 56.048 -0.152 0.000 1.285 61 H CB 0.147 29.826 29.762 -0.138 0.000 1.368 61 H HN 0.825 nan 8.280 nan 0.000 0.495 62 H N -3.018 116.017 119.070 -0.059 0.000 3.042 62 H HA 0.179 4.735 4.556 0.000 0.000 0.346 62 H C -0.659 174.676 175.328 0.013 0.000 1.294 62 H CA -0.603 55.417 56.048 -0.046 0.000 1.141 62 H CB 0.578 30.360 29.762 0.033 0.000 1.872 62 H HN 0.064 nan 8.280 nan 0.000 0.541 63 N N -0.292 118.555 118.700 0.246 0.000 2.227 63 N HA 0.191 4.931 4.740 -0.001 0.000 0.196 63 N C -0.716 175.019 175.510 0.375 0.000 1.142 63 N CA 0.013 53.241 53.050 0.296 0.000 0.887 63 N CB 1.084 39.766 38.487 0.325 0.000 1.022 63 N HN 0.257 nan 8.380 nan 0.000 0.500 64 L N 0.887 122.289 121.223 0.298 0.000 2.543 64 L HA 0.454 4.793 4.340 -0.001 0.000 0.265 64 L C -1.832 174.979 176.870 -0.098 0.000 0.945 64 L CA -0.725 54.200 54.840 0.142 0.000 0.869 64 L CB 1.908 44.029 42.059 0.104 0.000 1.294 64 L HN -0.303 nan 8.230 nan 0.000 0.405 65 V N 5.887 125.677 119.914 -0.208 0.000 2.409 65 V HA 0.495 4.615 4.120 -0.001 0.000 0.291 65 V C -0.225 175.656 176.094 -0.355 0.000 1.020 65 V CA -0.529 61.469 62.300 -0.505 0.000 0.848 65 V CB 1.615 33.025 31.823 -0.689 0.000 0.990 65 V HN 0.580 nan 8.190 nan 0.000 0.430 66 L N 4.499 125.511 121.223 -0.352 0.000 2.265 66 L HA 0.537 4.876 4.340 -0.001 0.000 0.289 66 L C 0.152 176.911 176.870 -0.186 0.000 1.033 66 L CA -0.019 54.684 54.840 -0.228 0.000 0.814 66 L CB 1.406 43.362 42.059 -0.173 0.000 1.203 66 L HN 0.580 nan 8.230 nan 0.000 0.423 67 T N 3.015 117.492 114.554 -0.129 0.000 2.770 67 T HA 0.199 4.548 4.350 -0.001 0.000 0.283 67 T C -0.048 174.633 174.700 -0.031 0.000 0.988 67 T CA -0.626 61.425 62.100 -0.083 0.000 0.957 67 T CB 1.490 70.310 68.868 -0.080 0.000 0.930 67 T HN 0.398 nan 8.240 nan 0.000 0.443 68 K N 2.240 122.631 120.400 -0.015 0.000 2.448 68 K HA 0.448 4.768 4.320 -0.001 0.000 0.278 68 K C 0.276 176.877 176.600 0.002 0.000 1.009 68 K CA 0.023 56.311 56.287 0.001 0.000 0.995 68 K CB 0.139 32.642 32.500 0.006 0.000 0.917 68 K HN 0.853 nan 8.250 nan 0.000 0.481 69 G N 3.136 111.939 108.800 0.005 0.000 2.608 69 G HA2 0.277 4.237 3.960 -0.001 0.000 0.291 69 G HA3 0.277 4.237 3.960 -0.001 0.000 0.291 69 G C -2.492 172.408 174.900 0.000 0.000 1.425 69 G CA -0.886 44.215 45.100 0.003 0.000 0.787 69 G HN 0.443 nan 8.290 nan 0.000 0.484 70 P HA 0.126 nan 4.420 nan 0.000 0.224 70 P C 0.196 177.489 177.300 -0.013 0.000 1.157 70 P CA 0.525 63.620 63.100 -0.008 0.000 0.799 70 P CB 0.669 32.364 31.700 -0.009 0.000 0.809 71 V N 0.693 120.601 119.914 -0.010 0.000 2.482 71 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 71 V C 0.095 176.190 176.094 0.000 0.000 1.026 71 V CA -1.414 60.877 62.300 -0.015 0.000 0.856 71 V CB 1.344 33.155 31.823 -0.019 0.000 1.001 71 V HN 0.086 nan 8.190 nan 0.000 0.424 72 A N 4.083 126.898 122.820 -0.009 0.000 2.520 72 A HA 0.786 5.105 4.320 -0.001 0.000 0.245 72 A C 0.452 178.096 177.584 0.100 0.000 1.072 72 A CA 0.807 52.864 52.037 0.034 0.000 0.761 72 A CB 0.139 19.063 19.000 -0.126 0.000 1.004 72 A HN 1.891 nan 8.150 nan 0.000 0.499 73 A N 1.819 124.769 122.820 0.217 0.000 2.567 73 A HA 0.530 4.849 4.320 -0.001 0.000 0.291 73 A C -1.005 176.590 177.584 0.019 0.000 1.048 73 A CA -0.638 51.484 52.037 0.142 0.000 0.661 73 A CB 0.216 19.230 19.000 0.024 0.000 1.288 73 A HN 1.919 nan 8.150 nan 0.000 0.424 74 L N 0.924 122.114 121.223 -0.056 0.000 2.410 74 L HA 0.462 4.801 4.340 -0.001 0.000 0.273 74 L C 1.139 177.942 176.870 -0.113 0.000 1.144 74 L CA 0.631 55.388 54.840 -0.139 0.000 0.863 74 L CB 0.478 42.463 42.059 -0.124 0.000 1.140 74 L HN 0.871 nan 8.230 nan 0.000 0.463 75 K N 3.962 124.285 120.400 -0.129 0.000 2.168 75 K HA 0.437 4.757 4.320 -0.001 0.000 0.201 75 K C -0.111 176.398 176.600 -0.152 0.000 1.049 75 K CA 0.712 56.931 56.287 -0.114 0.000 0.974 75 K CB 0.316 32.764 32.500 -0.088 0.000 0.792 75 K HN 0.772 nan 8.250 nan 0.000 0.463 76 A N 1.186 123.884 122.820 -0.203 0.000 2.566 76 A HA 0.447 4.766 4.320 -0.001 0.000 0.297 76 A C -1.257 176.059 177.584 -0.447 0.000 1.059 76 A CA -0.943 50.926 52.037 -0.280 0.000 0.691 76 A CB 0.963 19.785 19.000 -0.296 0.000 1.282 76 A HN 0.268 nan 8.150 nan 0.000 0.401 77 M N 1.856 121.122 119.600 -0.556 0.000 2.072 77 M HA 0.793 5.273 4.480 -0.001 0.000 0.331 77 M C -0.259 175.434 176.300 -1.010 0.000 1.004 77 M CA -0.443 54.237 55.300 -1.033 0.000 0.952 77 M CB 1.500 33.207 32.600 -1.488 0.000 1.511 77 M HN 0.934 nan 8.290 nan 0.000 0.422 78 A N 4.140 126.365 122.820 -0.992 0.000 2.305 78 A HA 0.845 5.165 4.320 -0.001 0.000 0.322 78 A C -1.406 175.765 177.584 -0.689 0.000 1.187 78 A CA -0.497 51.069 52.037 -0.783 0.000 0.825 78 A CB 0.444 18.841 19.000 -1.006 0.000 1.164 78 A HN 0.827 nan 8.150 nan 0.000 0.498 79 F N 1.033 120.793 119.950 -0.317 0.000 2.458 79 F HA 0.532 5.059 4.527 -0.000 0.000 0.336 79 F C 0.744 176.324 175.800 -0.367 0.000 1.114 79 F CA -0.457 57.398 58.000 -0.242 0.000 0.987 79 F CB 1.769 40.637 39.000 -0.221 0.000 1.130 79 F HN 0.642 nan 8.300 nan 0.000 0.458 80 R N 2.648 122.970 120.500 -0.297 0.000 2.390 80 R HA 0.601 4.940 4.340 -0.001 0.000 0.291 80 R C -0.794 175.402 176.300 -0.173 0.000 1.070 80 R CA -0.504 55.217 56.100 -0.633 0.000 1.014 80 R CB 0.864 30.829 30.300 -0.558 0.000 1.007 80 R HN 0.643 nan 8.270 nan 0.000 0.466 81 V N 1.865 121.725 119.914 -0.089 0.000 2.966 81 V HA 0.412 4.532 4.120 -0.001 0.000 0.317 81 V C 1.237 177.423 176.094 0.154 0.000 1.070 81 V CA -0.759 61.581 62.300 0.066 0.000 1.008 81 V CB 1.762 33.651 31.823 0.110 0.000 1.070 81 V HN 0.924 nan 8.190 nan 0.000 0.457 82 R N 0.690 121.236 120.500 0.076 0.000 2.092 82 R HA 0.042 4.382 4.340 -0.001 0.000 0.231 82 R C 0.853 177.124 176.300 -0.049 0.000 1.119 82 R CA 1.622 57.768 56.100 0.077 0.000 0.970 82 R CB -0.060 30.240 30.300 0.001 0.000 0.864 82 R HN 1.046 nan 8.270 nan 0.000 0.440 83 T N -4.417 110.009 114.554 -0.212 0.000 2.896 83 T HA 0.380 4.729 4.350 -0.001 0.000 0.297 83 T C -2.387 172.036 174.700 -0.461 0.000 1.108 83 T CA -2.060 59.699 62.100 -0.568 0.000 1.004 83 T CB 2.204 70.886 68.868 -0.309 0.000 1.159 83 T HN -0.228 nan 8.240 nan 0.000 0.499 84 P HA -0.062 nan 4.420 nan 0.000 0.216 84 P C 1.025 178.305 177.300 -0.035 0.000 1.150 84 P CA 1.103 64.129 63.100 -0.122 0.000 0.843 84 P CB 0.036 31.688 31.700 -0.080 0.000 0.787 85 E N -0.707 119.444 120.200 -0.083 0.000 2.265 85 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 85 E C 1.552 178.140 176.600 -0.020 0.000 0.996 85 E CA 0.827 57.204 56.400 -0.037 0.000 0.832 85 E CB -0.846 28.822 29.700 -0.053 0.000 0.756 85 E HN 0.343 nan 8.360 nan 0.000 0.491 86 D N -0.363 120.019 120.400 -0.029 0.000 2.269 86 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 86 D C 1.666 177.980 176.300 0.024 0.000 0.963 86 D CA 0.532 54.520 54.000 -0.020 0.000 0.864 86 D CB 0.329 41.112 40.800 -0.029 0.000 0.936 86 D HN 0.102 nan 8.370 nan 0.000 0.505 87 V N 1.439 121.405 119.914 0.087 0.000 2.307 87 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 87 V C 1.996 178.157 176.094 0.112 0.000 1.045 87 V CA 1.478 63.867 62.300 0.148 0.000 1.024 87 V CB -0.329 31.622 31.823 0.213 0.000 0.651 87 V HN 0.011 nan 8.190 nan 0.000 0.449 88 D N 0.266 120.715 120.400 0.083 0.000 2.123 88 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 88 D C 2.258 178.592 176.300 0.058 0.000 0.992 88 D CA 1.270 55.312 54.000 0.071 0.000 0.833 88 D CB -0.181 40.649 40.800 0.050 0.000 0.954 88 D HN 0.420 nan 8.370 nan 0.000 0.455 89 K N 0.489 120.904 120.400 0.026 0.000 2.057 89 K HA -0.047 4.272 4.320 -0.001 0.000 0.207 89 K C 2.110 178.717 176.600 0.012 0.000 1.049 89 K CA 1.171 57.462 56.287 0.008 0.000 0.931 89 K CB -0.071 32.406 32.500 -0.038 0.000 0.714 89 K HN 0.026 nan 8.250 nan 0.000 0.440 90 A N 1.327 124.127 122.820 -0.034 0.000 1.902 90 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 90 A C 2.078 179.790 177.584 0.213 0.000 1.181 90 A CA 1.652 53.663 52.037 -0.044 0.000 0.623 90 A CB -0.444 18.375 19.000 -0.302 0.000 0.818 90 A HN 0.389 nan 8.150 nan 0.000 0.443 91 E N -0.149 120.157 120.200 0.177 0.000 2.038 91 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 91 E C 2.187 178.898 176.600 0.185 0.000 1.000 91 E CA 1.237 57.756 56.400 0.199 0.000 0.803 91 E CB -0.283 29.507 29.700 0.151 0.000 0.750 91 E HN 0.536 nan 8.360 nan 0.000 0.448 92 A N 0.067 122.968 122.820 0.135 0.000 1.908 92 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 92 A C 2.060 179.701 177.584 0.096 0.000 1.181 92 A CA 1.592 53.688 52.037 0.097 0.000 0.627 92 A CB -0.976 18.066 19.000 0.071 0.000 0.818 92 A HN 0.566 nan 8.150 nan 0.000 0.445 93 Y N -1.175 119.107 120.300 -0.031 0.000 2.114 93 Y HA -0.266 4.284 4.550 -0.001 0.000 0.284 93 Y C 2.232 178.028 175.900 -0.173 0.000 1.143 93 Y CA 2.271 60.287 58.100 -0.141 0.000 1.135 93 Y CB -0.416 37.892 38.460 -0.253 0.000 0.980 93 Y HN 0.386 nan 8.280 nan 0.000 0.499 94 Y N -0.181 120.237 120.300 0.196 0.000 2.314 94 Y HA -0.210 4.340 4.550 -0.000 0.000 0.293 94 Y C 2.519 178.446 175.900 0.045 0.000 1.129 94 Y CA 1.264 59.443 58.100 0.131 0.000 1.201 94 Y CB -0.361 38.211 38.460 0.186 0.000 0.999 94 Y HN 0.160 nan 8.280 nan 0.000 0.541 95 Q N 0.357 120.260 119.800 0.171 0.000 2.084 95 Q HA -0.251 4.089 4.340 -0.001 0.000 0.202 95 Q C 2.160 178.169 176.000 0.015 0.000 0.978 95 Q CA 1.627 57.482 55.803 0.088 0.000 0.844 95 Q CB -0.368 28.416 28.738 0.077 0.000 0.898 95 Q HN 0.617 nan 8.270 nan 0.000 0.426 96 E N 0.426 120.601 120.200 -0.042 0.000 2.110 96 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 96 E C 1.885 178.410 176.600 -0.126 0.000 0.988 96 E CA 0.459 56.799 56.400 -0.101 0.000 0.804 96 E CB -0.013 29.589 29.700 -0.164 0.000 0.745 96 E HN 0.273 nan 8.360 nan 0.000 0.458 97 L N -0.251 120.878 121.223 -0.157 0.000 2.549 97 L HA 0.009 4.349 4.340 -0.001 0.000 0.229 97 L C 1.410 178.252 176.870 -0.048 0.000 1.158 97 L CA 0.566 55.330 54.840 -0.127 0.000 0.842 97 L CB -0.289 41.683 42.059 -0.146 0.000 0.952 97 L HN 0.452 nan 8.230 nan 0.000 0.452 98 G N -0.655 108.136 108.800 -0.015 0.000 2.176 98 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 98 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 98 G C 0.174 175.088 174.900 0.024 0.000 1.024 98 G CA 0.052 45.153 45.100 0.001 0.000 0.755 98 G HN 0.352 nan 8.290 nan 0.000 0.507 99 C N -0.089 119.254 119.300 0.071 0.000 2.405 99 C HA 0.650 5.109 4.460 -0.001 0.000 0.365 99 C C 1.275 176.313 174.990 0.080 0.000 1.233 99 C CA -0.893 58.177 59.018 0.087 0.000 2.230 99 C CB 1.033 28.884 27.740 0.184 0.000 2.443 99 C HN 0.671 nan 8.230 nan 0.000 0.556 100 R N 1.648 122.176 120.500 0.046 0.000 2.401 100 R HA 0.362 4.702 4.340 -0.001 0.000 0.299 100 R C 0.139 176.474 176.300 0.058 0.000 1.064 100 R CA 0.495 56.622 56.100 0.045 0.000 1.000 100 R CB 0.425 30.738 30.300 0.022 0.000 0.973 100 R HN 0.977 nan 8.270 nan 0.000 0.438 101 T N 0.498 115.102 114.554 0.083 0.000 2.908 101 T HA 0.404 4.753 4.350 -0.001 0.000 0.290 101 T C -0.732 174.045 174.700 0.129 0.000 1.034 101 T CA -0.940 61.224 62.100 0.106 0.000 1.010 101 T CB 1.955 70.908 68.868 0.143 0.000 1.068 101 T HN 0.677 nan 8.240 nan 0.000 0.481 102 E N 0.652 120.962 120.200 0.184 0.000 2.275 102 E HA 0.529 4.879 4.350 -0.001 0.000 0.270 102 E C -1.244 175.580 176.600 0.374 0.000 0.882 102 E CA -0.873 55.684 56.400 0.262 0.000 0.758 102 E CB 1.759 31.657 29.700 0.329 0.000 1.195 102 E HN 0.607 nan 8.360 nan 0.000 0.419 103 R N 3.087 123.733 120.500 0.243 0.000 2.445 103 R HA 0.441 4.781 4.340 -0.001 0.000 0.308 103 R C -1.136 175.189 176.300 0.042 0.000 0.961 103 R CA -0.419 55.805 56.100 0.205 0.000 0.862 103 R CB 1.008 31.397 30.300 0.149 0.000 1.144 103 R HN 0.452 nan 8.270 nan 0.000 0.447 104 R N 4.152 124.629 120.500 -0.037 0.000 2.435 104 R HA 0.244 4.583 4.340 -0.001 0.000 0.308 104 R C 0.257 176.517 176.300 -0.067 0.000 0.975 104 R CA -0.902 55.063 56.100 -0.225 0.000 0.867 104 R CB 1.550 31.422 30.300 -0.713 0.000 1.171 104 R HN 0.477 nan 8.270 nan 0.000 0.470 105 K N 0.930 121.310 120.400 -0.033 0.000 2.211 105 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 105 K C 0.217 176.819 176.600 0.003 0.000 1.047 105 K CA 1.438 57.731 56.287 0.011 0.000 0.935 105 K CB 0.289 32.793 32.500 0.006 0.000 0.728 105 K HN 0.539 nan 8.250 nan 0.000 0.452 106 D N -0.221 120.152 120.400 -0.045 0.000 2.462 106 D HA 0.162 4.802 4.640 -0.001 0.000 0.221 106 D C 0.454 176.714 176.300 -0.066 0.000 1.173 106 D CA 0.248 54.218 54.000 -0.049 0.000 0.831 106 D CB 0.646 41.408 40.800 -0.064 0.000 1.001 106 D HN 0.222 nan 8.370 nan 0.000 0.499 107 G N 0.350 109.114 108.800 -0.059 0.000 2.758 107 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.686 107 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.686 107 G C 0.115 174.952 174.900 -0.106 0.000 1.389 107 G CA -0.770 44.329 45.100 -0.001 0.000 0.845 107 G HN 0.175 nan 8.290 nan 0.000 0.572 108 F N 0.050 120.022 119.950 0.037 0.000 2.619 108 F HA 0.374 4.900 4.527 -0.002 0.000 0.293 108 F C 1.718 177.537 175.800 0.033 0.000 1.119 108 F CA 1.063 59.087 58.000 0.040 0.000 1.445 108 F CB 0.606 39.644 39.000 0.063 0.000 1.119 108 F HN 0.700 nan 8.300 nan 0.000 0.573 109 V N -2.685 117.354 119.914 0.208 0.000 3.040 109 V HA 0.463 4.582 4.120 -0.001 0.000 0.312 109 V C -0.450 175.666 176.094 0.038 0.000 1.115 109 V CA -1.814 60.579 62.300 0.154 0.000 0.998 109 V CB 1.575 33.479 31.823 0.135 0.000 1.042 109 V HN -0.117 nan 8.190 nan 0.000 0.433 110 K N 1.329 121.708 120.400 -0.036 0.000 2.414 110 K HA 0.452 4.772 4.320 -0.001 0.000 0.272 110 K C 1.199 177.463 176.600 -0.560 0.000 0.993 110 K CA 0.869 56.893 56.287 -0.437 0.000 0.964 110 K CB 0.423 32.410 32.500 -0.855 0.000 0.925 110 K HN 1.690 nan 8.250 nan 0.000 0.487 111 G N 1.535 109.933 108.800 -0.670 0.000 2.162 111 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 111 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 111 G C -0.005 174.673 174.900 -0.370 0.000 0.976 111 G CA -0.162 44.493 45.100 -0.742 0.000 0.655 111 G HN 0.421 nan 8.290 nan 0.000 0.533 112 I N 0.909 121.319 120.570 -0.267 0.000 2.474 112 I HA 0.585 4.755 4.170 -0.001 0.000 0.294 112 I C 1.277 177.340 176.117 -0.091 0.000 1.005 112 I CA -0.100 61.057 61.300 -0.238 0.000 1.113 112 I CB 1.024 38.841 38.000 -0.305 0.000 1.289 112 I HN 0.098 nan 8.210 nan 0.000 0.436 113 G N 3.773 112.570 108.800 -0.006 0.000 2.928 113 G HA2 0.024 3.984 3.960 -0.001 0.000 0.163 113 G HA3 0.024 3.984 3.960 -0.001 0.000 0.163 113 G C -0.397 174.578 174.900 0.124 0.000 1.573 113 G CA -0.117 45.017 45.100 0.056 0.000 1.084 113 G HN 0.585 nan 8.290 nan 0.000 0.569 114 D N 0.634 121.132 120.400 0.162 0.000 2.520 114 D HA 0.402 5.041 4.640 -0.001 0.000 0.243 114 D C 0.068 176.540 176.300 0.287 0.000 1.160 114 D CA 0.756 54.868 54.000 0.186 0.000 0.877 114 D CB 0.264 41.172 40.800 0.180 0.000 1.150 114 D HN 0.533 nan 8.370 nan 0.000 0.494 115 A N 3.716 126.720 122.820 0.307 0.000 2.449 115 A HA 0.612 4.931 4.320 -0.001 0.000 0.302 115 A C -1.604 176.279 177.584 0.498 0.000 1.048 115 A CA -0.849 51.456 52.037 0.447 0.000 0.708 115 A CB 1.421 20.736 19.000 0.524 0.000 1.274 115 A HN 0.555 nan 8.150 nan 0.000 0.410 116 L N 1.730 123.226 121.223 0.454 0.000 2.333 116 L HA 0.699 5.039 4.340 -0.001 0.000 0.280 116 L C -0.212 176.821 176.870 0.271 0.000 1.004 116 L CA -0.124 54.955 54.840 0.397 0.000 0.820 116 L CB 1.335 43.607 42.059 0.355 0.000 1.247 116 L HN 0.769 nan 8.230 nan 0.000 0.416 117 R N 3.851 124.422 120.500 0.118 0.000 2.532 117 R HA 0.825 5.164 4.340 -0.001 0.000 0.295 117 R C -1.215 175.076 176.300 -0.015 0.000 0.968 117 R CA -0.803 55.222 56.100 -0.125 0.000 0.916 117 R CB 2.160 32.106 30.300 -0.590 0.000 1.124 117 R HN 0.576 nan 8.270 nan 0.000 0.463 118 V N -1.208 118.675 119.914 -0.052 0.000 2.876 118 V HA 0.471 4.591 4.120 -0.001 0.000 0.312 118 V C -0.648 175.390 176.094 -0.093 0.000 1.085 118 V CA -1.059 61.191 62.300 -0.084 0.000 0.945 118 V CB 2.197 33.846 31.823 -0.290 0.000 1.017 118 V HN 0.725 nan 8.190 nan 0.000 0.428 119 E N 3.482 123.642 120.200 -0.067 0.000 2.001 119 E HA 0.270 4.620 4.350 -0.001 0.000 0.279 119 E C -0.662 175.892 176.600 -0.077 0.000 1.045 119 E CA -0.443 55.912 56.400 -0.076 0.000 0.833 119 E CB 0.780 30.443 29.700 -0.061 0.000 1.077 119 E HN 0.924 nan 8.360 nan 0.000 0.397 120 D N 3.296 123.624 120.400 -0.120 0.000 2.398 120 D HA 0.047 4.687 4.640 -0.001 0.000 0.247 120 D C -1.729 174.489 176.300 -0.138 0.000 1.227 120 D CA -2.006 51.940 54.000 -0.091 0.000 0.980 120 D CB 0.558 41.245 40.800 -0.188 0.000 1.106 120 D HN 0.025 nan 8.370 nan 0.000 0.493 121 P HA -0.011 nan 4.420 nan 0.000 0.221 121 P C 0.920 178.076 177.300 -0.241 0.000 1.145 121 P CA 1.050 63.966 63.100 -0.307 0.000 0.795 121 P CB 0.076 31.454 31.700 -0.536 0.000 0.775 122 L N -2.997 118.108 121.223 -0.196 0.000 2.607 122 L HA 0.341 4.681 4.340 -0.001 0.000 0.228 122 L C 1.388 178.218 176.870 -0.065 0.000 1.123 122 L CA 0.495 55.326 54.840 -0.016 0.000 0.890 122 L CB -0.629 41.546 42.059 0.193 0.000 1.103 122 L HN 0.095 nan 8.230 nan 0.000 0.468 123 G N -0.081 108.633 108.800 -0.143 0.000 2.141 123 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.242 123 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.242 123 G C 0.011 174.696 174.900 -0.359 0.000 0.982 123 G CA -0.449 44.494 45.100 -0.261 0.000 0.662 123 G HN 0.173 nan 8.290 nan 0.000 0.527 124 F N 1.806 121.642 119.950 -0.192 0.000 2.385 124 F HA 0.509 5.036 4.527 -0.001 0.000 0.336 124 F C -1.541 174.163 175.800 -0.160 0.000 1.100 124 F CA -2.309 55.589 58.000 -0.170 0.000 1.116 124 F CB 1.607 40.505 39.000 -0.170 0.000 1.166 124 F HN -0.143 nan 8.300 nan 0.000 0.511 125 P HA 0.058 nan 4.420 nan 0.000 0.274 125 P C -1.275 176.085 177.300 0.100 0.000 1.470 125 P CA 0.029 63.130 63.100 0.002 0.000 1.001 125 P CB -0.056 31.597 31.700 -0.078 0.000 1.332 126 Y N 1.452 121.671 120.300 -0.134 0.000 2.310 126 Y HA 0.377 4.927 4.550 -0.001 0.000 0.326 126 Y C 1.066 176.769 175.900 -0.330 0.000 1.151 126 Y CA -1.314 56.654 58.100 -0.221 0.000 1.195 126 Y CB 1.228 39.615 38.460 -0.120 0.000 1.210 126 Y HN 0.388 nan 8.280 nan 0.000 0.483 127 E N 2.702 122.690 120.200 -0.355 0.000 2.212 127 E HA 0.521 4.870 4.350 -0.001 0.000 0.268 127 E C -1.945 174.396 176.600 -0.432 0.000 0.902 127 E CA -0.556 55.677 56.400 -0.279 0.000 0.779 127 E CB 1.007 30.585 29.700 -0.202 0.000 1.172 127 E HN 0.392 nan 8.360 nan 0.000 0.409 128 F N 4.609 124.694 119.950 0.225 0.000 2.493 128 F HA 0.509 5.036 4.527 -0.000 0.000 0.329 128 F C -0.482 175.515 175.800 0.328 0.000 1.126 128 F CA -0.763 57.374 58.000 0.229 0.000 0.937 128 F CB 1.126 40.237 39.000 0.186 0.000 1.146 128 F HN 0.373 nan 8.300 nan 0.000 0.442 129 F N 1.314 121.455 119.950 0.319 0.000 2.645 129 F HA 0.610 5.137 4.527 0.000 0.000 0.310 129 F C -0.946 175.035 175.800 0.302 0.000 1.102 129 F CA -1.219 56.952 58.000 0.284 0.000 0.952 129 F CB 1.203 40.344 39.000 0.235 0.000 1.326 129 F HN 0.377 nan 8.300 nan 0.000 0.456 130 F N 0.833 120.924 119.950 0.235 0.000 2.532 130 F HA 0.424 4.951 4.527 -0.000 0.000 0.278 130 F C 0.778 176.796 175.800 0.362 0.000 0.975 130 F CA 0.473 58.556 58.000 0.138 0.000 1.292 130 F CB 0.121 39.186 39.000 0.108 0.000 1.112 130 F HN 0.362 nan 8.300 nan 0.000 0.703 131 E N 2.164 122.567 120.200 0.339 0.000 2.366 131 E HA 0.189 4.538 4.350 -0.001 0.000 0.266 131 E C -0.404 176.270 176.600 0.125 0.000 1.015 131 E CA 0.379 56.868 56.400 0.150 0.000 0.906 131 E CB 0.630 30.462 29.700 0.219 0.000 0.979 131 E HN 0.167 nan 8.360 nan 0.000 0.443 132 T N 1.552 116.119 114.554 0.022 0.000 2.982 132 T HA 0.197 4.546 4.350 -0.001 0.000 0.321 132 T C -0.825 173.912 174.700 0.062 0.000 1.229 132 T CA -0.639 61.457 62.100 -0.006 0.000 1.044 132 T CB 1.087 69.956 68.868 0.001 0.000 1.184 132 T HN 0.241 nan 8.240 nan 0.000 0.477 133 T N 4.776 119.334 114.554 0.006 0.000 2.817 133 T HA 0.210 4.559 4.350 -0.001 0.000 0.295 133 T C 0.249 175.083 174.700 0.224 0.000 0.958 133 T CA 0.127 62.268 62.100 0.068 0.000 1.157 133 T CB -0.330 68.531 68.868 -0.011 0.000 0.898 133 T HN 0.511 nan 8.240 nan 0.000 0.536 134 H N 1.172 120.280 119.070 0.064 0.000 2.707 134 H HA 0.429 4.984 4.556 -0.001 0.000 0.359 134 H C 0.608 175.993 175.328 0.094 0.000 1.113 134 H CA -0.837 55.284 56.048 0.121 0.000 1.422 134 H CB 0.883 30.746 29.762 0.168 0.000 1.443 134 H HN 0.449 nan 8.280 nan 0.000 0.591 135 V N -0.241 119.785 119.914 0.186 0.000 3.164 135 V HA 0.279 4.399 4.120 -0.001 0.000 0.313 135 V C 0.005 176.146 176.094 0.078 0.000 1.188 135 V CA -1.257 61.103 62.300 0.100 0.000 1.058 135 V CB 1.854 33.693 31.823 0.026 0.000 1.110 135 V HN 0.797 nan 8.190 nan 0.000 0.453 136 E N 1.279 121.500 120.200 0.035 0.000 2.328 136 E HA 0.110 4.459 4.350 -0.001 0.000 0.265 136 E C 0.079 176.668 176.600 -0.019 0.000 1.057 136 E CA -0.269 56.138 56.400 0.012 0.000 0.916 136 E CB 0.460 30.155 29.700 -0.008 0.000 0.993 136 E HN 0.605 nan 8.360 nan 0.000 0.446 137 R N 5.151 125.652 120.500 0.002 0.000 2.351 137 R HA 0.047 4.387 4.340 -0.001 0.000 0.318 137 R C 0.531 176.788 176.300 -0.072 0.000 1.055 137 R CA -0.097 55.991 56.100 -0.019 0.000 0.968 137 R CB 0.297 30.585 30.300 -0.019 0.000 0.974 137 R HN 0.675 nan 8.270 nan 0.000 0.439 138 L N 5.375 126.442 121.223 -0.260 0.000 2.645 138 L HA 0.016 4.355 4.340 -0.001 0.000 0.234 138 L C 1.725 177.980 176.870 -1.024 0.000 1.165 138 L CA -0.250 54.266 54.840 -0.539 0.000 0.944 138 L CB -0.535 41.138 42.059 -0.645 0.000 1.149 138 L HN 0.724 nan 8.230 nan 0.000 0.446 139 H N -0.376 118.226 119.070 -0.780 0.000 2.491 139 H HA -0.076 4.479 4.556 -0.001 0.000 0.290 139 H C 1.358 176.316 175.328 -0.615 0.000 1.050 139 H CA 0.984 56.594 56.048 -0.730 0.000 1.309 139 H CB -0.068 29.554 29.762 -0.232 0.000 1.392 139 H HN 0.425 nan 8.280 nan 0.000 0.554 140 M N 0.723 119.737 119.600 -0.976 0.000 2.484 140 M HA 0.217 4.696 4.480 -0.001 0.000 0.307 140 M C 0.101 176.107 176.300 -0.490 0.000 1.149 140 M CA -0.191 54.653 55.300 -0.759 0.000 0.972 140 M CB 0.900 33.185 32.600 -0.525 0.000 1.400 140 M HN -0.120 nan 8.290 nan 0.000 0.508 141 R N 0.496 120.729 120.500 -0.445 0.000 4.496 141 R HA 0.104 4.443 4.340 -0.001 0.000 0.211 141 R C -0.022 176.398 176.300 0.200 0.000 1.738 141 R CA 0.078 56.123 56.100 -0.091 0.000 1.528 141 R CB -0.929 29.306 30.300 -0.108 0.000 1.414 141 R HN 0.385 nan 8.270 nan 0.000 0.812 142 Y N 0.524 120.977 120.300 0.256 0.000 2.497 142 Y HA -0.173 4.377 4.550 -0.001 0.000 0.292 142 Y C 1.955 177.973 175.900 0.197 0.000 1.137 142 Y CA 1.060 59.299 58.100 0.232 0.000 1.285 142 Y CB 0.018 38.513 38.460 0.059 0.000 0.991 142 Y HN 0.383 nan 8.280 nan 0.000 0.556 143 D N -0.007 120.562 120.400 0.282 0.000 2.309 143 D HA -0.157 4.483 4.640 -0.001 0.000 0.212 143 D C 1.374 177.796 176.300 0.204 0.000 0.968 143 D CA 1.147 55.266 54.000 0.199 0.000 0.882 143 D CB -0.421 40.461 40.800 0.136 0.000 0.918 143 D HN 0.395 nan 8.370 nan 0.000 0.503 144 L N -1.426 119.960 121.223 0.272 0.000 2.638 144 L HA 0.166 4.506 4.340 -0.001 0.000 0.232 144 L C 0.417 177.456 176.870 0.281 0.000 1.099 144 L CA -0.604 54.408 54.840 0.287 0.000 0.883 144 L CB -0.196 42.078 42.059 0.358 0.000 1.136 144 L HN -0.120 nan 8.230 nan 0.000 0.492 145 Y N 2.924 123.291 120.300 0.110 0.000 2.650 145 Y HA 0.014 4.564 4.550 -0.000 0.000 0.331 145 Y C 1.056 176.917 175.900 -0.066 0.000 1.165 145 Y CA -0.650 57.358 58.100 -0.152 0.000 1.473 145 Y CB 0.498 38.892 38.460 -0.110 0.000 1.224 145 Y HN 0.098 nan 8.280 nan 0.000 0.533 146 S N 3.781 119.218 115.700 -0.437 0.000 2.654 146 S HA 0.601 5.070 4.470 -0.001 0.000 0.283 146 S C 1.044 175.415 174.600 -0.382 0.000 1.180 146 S CA -0.516 57.507 58.200 -0.295 0.000 1.021 146 S CB 1.626 64.671 63.200 -0.258 0.000 1.018 146 S HN 0.919 nan 8.310 nan 0.000 0.532 147 A N 1.336 124.066 122.820 -0.151 0.000 2.076 147 A HA 0.200 4.520 4.320 -0.001 0.000 0.220 147 A C 1.641 179.168 177.584 -0.095 0.000 1.160 147 A CA 1.234 53.239 52.037 -0.054 0.000 0.653 147 A CB -1.174 17.827 19.000 0.002 0.000 0.801 147 A HN 1.258 nan 8.150 nan 0.000 0.455 148 G N -0.668 108.018 108.800 -0.190 0.000 3.805 148 G HA2 0.380 4.340 3.960 -0.001 0.000 0.290 148 G HA3 0.380 4.340 3.960 -0.001 0.000 0.290 148 G C -0.076 174.660 174.900 -0.273 0.000 1.077 148 G CA -0.091 44.900 45.100 -0.181 0.000 0.852 148 G HN 0.359 nan 8.290 nan 0.000 0.531 149 E N 1.075 120.991 120.200 -0.472 0.000 2.480 149 E HA 0.124 4.474 4.350 -0.001 0.000 0.258 149 E C 0.236 176.652 176.600 -0.307 0.000 0.984 149 E CA 0.055 56.126 56.400 -0.550 0.000 0.930 149 E CB 0.246 29.228 29.700 -1.197 0.000 0.936 149 E HN 0.188 nan 8.360 nan 0.000 0.466 150 L N 5.831 126.937 121.223 -0.195 0.000 2.278 150 L HA 0.148 4.488 4.340 -0.001 0.000 0.287 150 L C 1.202 178.097 176.870 0.042 0.000 1.072 150 L CA -0.574 54.222 54.840 -0.074 0.000 0.819 150 L CB 0.819 42.781 42.059 -0.161 0.000 1.176 150 L HN 0.608 nan 8.230 nan 0.000 0.435 151 V N 0.674 120.623 119.914 0.060 0.000 3.085 151 V HA 0.285 4.405 4.120 -0.001 0.000 0.245 151 V C 0.835 177.037 176.094 0.179 0.000 1.114 151 V CA 0.189 62.561 62.300 0.121 0.000 1.108 151 V CB -0.129 31.619 31.823 -0.126 0.000 0.798 151 V HN 0.801 nan 8.190 nan 0.000 0.471 152 R N -0.035 120.577 120.500 0.186 0.000 2.707 152 R HA 0.603 4.943 4.340 -0.001 0.000 0.272 152 R C -1.762 174.637 176.300 0.165 0.000 1.011 152 R CA -0.887 55.308 56.100 0.159 0.000 0.893 152 R CB 2.459 32.818 30.300 0.098 0.000 1.233 152 R HN 0.250 nan 8.270 nan 0.000 0.464 153 L N 1.446 122.679 121.223 0.017 0.000 2.319 153 L HA 0.170 4.509 4.340 -0.001 0.000 0.280 153 L C 0.267 176.935 176.870 -0.337 0.000 1.099 153 L CA 0.738 55.365 54.840 -0.355 0.000 0.828 153 L CB 0.968 42.800 42.059 -0.377 0.000 1.150 153 L HN 0.736 nan 8.230 nan 0.000 0.442 154 D N 2.027 122.157 120.400 -0.451 0.000 2.490 154 D HA 0.088 4.728 4.640 -0.001 0.000 0.244 154 D C -0.197 175.823 176.300 -0.468 0.000 0.979 154 D CA 0.992 54.779 54.000 -0.354 0.000 0.924 154 D CB 0.318 40.957 40.800 -0.269 0.000 1.075 154 D HN 0.763 nan 8.370 nan 0.000 0.488 155 H N -3.026 115.621 119.070 -0.706 0.000 2.967 155 H HA 0.281 4.837 4.556 -0.000 0.000 0.318 155 H C -1.451 173.430 175.328 -0.745 0.000 1.375 155 H CA -0.875 54.693 56.048 -0.801 0.000 1.132 155 H CB -0.061 29.169 29.762 -0.887 0.000 1.848 155 H HN -0.104 nan 8.280 nan 0.000 0.524 156 F N 0.360 120.224 119.950 -0.144 0.000 2.497 156 F HA 0.440 4.966 4.527 -0.001 0.000 0.331 156 F C 0.595 176.315 175.800 -0.133 0.000 1.060 156 F CA -0.900 56.983 58.000 -0.195 0.000 0.989 156 F CB 1.259 40.111 39.000 -0.246 0.000 1.245 156 F HN 0.500 nan 8.300 nan 0.000 0.486 157 N N 1.106 119.733 118.700 -0.123 0.000 2.371 157 N HA 0.238 4.977 4.740 -0.001 0.000 0.291 157 N C -1.787 173.585 175.510 -0.231 0.000 1.053 157 N CA -0.442 52.432 53.050 -0.294 0.000 0.870 157 N CB 1.788 39.845 38.487 -0.716 0.000 1.503 157 N HN 0.699 nan 8.380 nan 0.000 0.485 158 Q N 1.392 121.047 119.800 -0.241 0.000 2.316 158 Q HA 0.463 4.803 4.340 -0.001 0.000 0.264 158 Q C -0.485 175.473 176.000 -0.070 0.000 0.987 158 Q CA -0.927 54.732 55.803 -0.240 0.000 0.852 158 Q CB 2.645 30.966 28.738 -0.694 0.000 1.287 158 Q HN 0.288 nan 8.270 nan 0.000 0.448 159 V N 2.105 122.100 119.914 0.135 0.000 2.432 159 V HA 0.419 4.539 4.120 -0.001 0.000 0.275 159 V C 0.061 176.288 176.094 0.220 0.000 1.043 159 V CA -0.115 62.262 62.300 0.129 0.000 0.925 159 V CB 1.278 33.169 31.823 0.112 0.000 0.985 159 V HN 0.766 nan 8.190 nan 0.000 0.466 160 T N 6.413 121.040 114.554 0.122 0.000 2.933 160 T HA 0.465 4.815 4.350 -0.001 0.000 0.305 160 T C -2.043 172.688 174.700 0.050 0.000 1.092 160 T CA -1.400 60.777 62.100 0.128 0.000 1.008 160 T CB 2.369 71.337 68.868 0.165 0.000 1.102 160 T HN 0.443 nan 8.240 nan 0.000 0.469 161 P HA 0.059 nan 4.420 nan 0.000 0.219 161 P C 0.054 177.349 177.300 -0.009 0.000 1.150 161 P CA 0.929 64.032 63.100 0.005 0.000 0.814 161 P CB 0.272 31.968 31.700 -0.006 0.000 0.787 162 D N -0.330 120.067 120.400 -0.005 0.000 2.438 162 D HA 0.139 4.778 4.640 -0.001 0.000 0.257 162 D C 1.148 177.443 176.300 -0.009 0.000 1.148 162 D CA -0.586 53.405 54.000 -0.015 0.000 0.902 162 D CB 1.228 42.020 40.800 -0.013 0.000 1.062 162 D HN -0.298 nan 8.370 nan 0.000 0.518 163 V N 4.855 124.755 119.914 -0.024 0.000 2.307 163 V HA -0.095 4.024 4.120 -0.001 0.000 0.245 163 V C -0.809 175.285 176.094 -0.001 0.000 1.045 163 V CA 1.332 63.621 62.300 -0.018 0.000 1.024 163 V CB -1.150 30.655 31.823 -0.031 0.000 0.651 163 V HN 0.465 nan 8.190 nan 0.000 0.449 164 P HA -0.188 nan 4.420 nan 0.000 0.216 164 P C 1.748 179.064 177.300 0.027 0.000 1.150 164 P CA 1.501 64.610 63.100 0.014 0.000 0.843 164 P CB -0.104 31.599 31.700 0.006 0.000 0.787 165 R N -0.272 120.241 120.500 0.022 0.000 2.073 165 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 165 R C 2.346 178.693 176.300 0.078 0.000 1.134 165 R CA 2.036 58.157 56.100 0.035 0.000 0.952 165 R CB -1.221 29.087 30.300 0.014 0.000 0.850 165 R HN 0.168 nan 8.270 nan 0.000 0.433 166 G N 0.463 109.311 108.800 0.079 0.000 2.408 166 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 166 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 166 G C 1.487 176.460 174.900 0.122 0.000 1.150 166 G CA 0.553 45.741 45.100 0.147 0.000 0.776 166 G HN 0.333 nan 8.290 nan 0.000 0.542 167 R N 0.465 120.995 120.500 0.050 0.000 2.091 167 R HA -0.076 4.263 4.340 -0.001 0.000 0.238 167 R C 2.447 178.767 176.300 0.035 0.000 1.136 167 R CA 1.664 57.776 56.100 0.021 0.000 0.959 167 R CB -0.263 30.052 30.300 0.026 0.000 0.856 167 R HN 0.216 nan 8.270 nan 0.000 0.437 168 K N 0.048 120.487 120.400 0.065 0.000 2.057 168 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 168 K C 2.072 178.731 176.600 0.099 0.000 1.049 168 K CA 1.627 57.956 56.287 0.070 0.000 0.931 168 K CB -0.524 32.016 32.500 0.067 0.000 0.714 168 K HN 0.283 nan 8.250 nan 0.000 0.440 169 Y N 1.731 122.042 120.300 0.019 0.000 2.097 169 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 169 Y C 1.968 177.906 175.900 0.064 0.000 1.152 169 Y CA 1.674 59.795 58.100 0.036 0.000 1.136 169 Y CB -0.629 37.845 38.460 0.023 0.000 0.975 169 Y HN 0.000 nan 8.280 nan 0.000 0.498 170 L N 0.141 121.125 121.223 -0.397 0.000 2.093 170 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 170 L C 2.441 179.258 176.870 -0.089 0.000 1.085 170 L CA 1.638 56.215 54.840 -0.437 0.000 0.755 170 L CB -0.551 41.239 42.059 -0.448 0.000 0.904 170 L HN 0.304 nan 8.230 nan 0.000 0.435 171 E N 0.033 120.214 120.200 -0.031 0.000 2.077 171 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 171 E C 1.691 178.296 176.600 0.008 0.000 0.989 171 E CA 1.254 57.665 56.400 0.018 0.000 0.800 171 E CB -0.049 29.666 29.700 0.025 0.000 0.746 171 E HN 0.446 nan 8.360 nan 0.000 0.452 172 D N 0.763 121.174 120.400 0.017 0.000 2.182 172 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 172 D C 1.858 178.176 176.300 0.030 0.000 0.986 172 D CA 0.674 54.708 54.000 0.056 0.000 0.847 172 D CB -0.102 40.771 40.800 0.122 0.000 0.942 172 D HN 0.157 nan 8.370 nan 0.000 0.467 173 L N -0.605 120.591 121.223 -0.044 0.000 2.456 173 L HA -0.020 4.320 4.340 -0.001 0.000 0.224 173 L C 1.530 178.301 176.870 -0.166 0.000 1.148 173 L CA 0.971 55.716 54.840 -0.159 0.000 0.825 173 L CB -0.023 41.982 42.059 -0.091 0.000 0.937 173 L HN 0.245 nan 8.230 nan 0.000 0.450 174 G N -1.311 107.425 108.800 -0.106 0.000 2.201 174 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.212 174 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.212 174 G C 0.188 174.936 174.900 -0.253 0.000 0.994 174 G CA -0.506 44.478 45.100 -0.193 0.000 0.644 174 G HN 0.148 nan 8.290 nan 0.000 0.508 175 F N 1.936 121.756 119.950 -0.218 0.000 2.518 175 F HA 0.532 5.058 4.527 -0.001 0.000 0.359 175 F C 1.460 177.148 175.800 -0.185 0.000 1.118 175 F CA 0.097 57.964 58.000 -0.223 0.000 1.287 175 F CB 0.588 39.479 39.000 -0.181 0.000 1.132 175 F HN -0.098 nan 8.300 nan 0.000 0.587 176 R N 1.998 122.458 120.500 -0.068 0.000 2.437 176 R HA 0.466 4.806 4.340 -0.001 0.000 0.310 176 R C -1.277 175.102 176.300 0.132 0.000 0.955 176 R CA -1.006 55.088 56.100 -0.009 0.000 0.851 176 R CB 1.904 32.156 30.300 -0.081 0.000 1.161 176 R HN 0.353 nan 8.270 nan 0.000 0.446 177 V N 3.009 123.002 119.914 0.132 0.000 2.572 177 V HA -0.014 4.106 4.120 -0.001 0.000 0.291 177 V C 1.534 177.742 176.094 0.191 0.000 1.039 177 V CA 0.552 62.952 62.300 0.167 0.000 1.055 177 V CB 1.159 33.064 31.823 0.136 0.000 0.969 177 V HN 0.987 nan 8.190 nan 0.000 0.482 178 T N 1.212 115.899 114.554 0.221 0.000 3.056 178 T HA 0.299 4.648 4.350 -0.001 0.000 0.241 178 T C 0.379 175.182 174.700 0.173 0.000 1.006 178 T CA -0.074 62.139 62.100 0.188 0.000 1.115 178 T CB 0.438 69.396 68.868 0.149 0.000 0.939 178 T HN 0.631 nan 8.240 nan 0.000 0.462 179 E N 1.313 121.628 120.200 0.191 0.000 2.408 179 E HA 0.544 4.893 4.350 -0.001 0.000 0.275 179 E C -1.764 175.040 176.600 0.341 0.000 0.935 179 E CA -0.856 55.647 56.400 0.170 0.000 0.775 179 E CB 2.250 31.901 29.700 -0.082 0.000 1.277 179 E HN 0.504 nan 8.360 nan 0.000 0.455 180 D N 0.061 120.667 120.400 0.344 0.000 2.615 180 D HA 0.462 5.101 4.640 -0.001 0.000 0.267 180 D C -0.913 175.644 176.300 0.429 0.000 1.236 180 D CA -0.615 53.655 54.000 0.451 0.000 0.839 180 D CB 0.805 41.795 40.800 0.317 0.000 1.380 180 D HN 0.333 nan 8.370 nan 0.000 0.433 181 I N 0.254 121.090 120.570 0.443 0.000 2.436 181 I HA 0.347 4.517 4.170 -0.001 0.000 0.289 181 I C -0.276 176.079 176.117 0.397 0.000 1.010 181 I CA -0.503 61.029 61.300 0.387 0.000 1.098 181 I CB 1.666 39.872 38.000 0.344 0.000 1.266 181 I HN 0.194 nan 8.210 nan 0.000 0.434 182 Q N 3.862 123.880 119.800 0.364 0.000 2.544 182 Q HA 0.419 4.759 4.340 -0.001 0.000 0.291 182 Q C -1.565 174.661 176.000 0.377 0.000 1.068 182 Q CA -1.009 55.016 55.803 0.371 0.000 0.785 182 Q CB 2.884 31.763 28.738 0.235 0.000 1.481 182 Q HN 0.665 nan 8.270 nan 0.000 0.430 183 D N -1.137 119.504 120.400 0.401 0.000 2.592 183 D HA 0.101 4.741 4.640 -0.001 0.000 0.259 183 D C 0.060 176.509 176.300 0.248 0.000 1.144 183 D CA -0.497 53.707 54.000 0.341 0.000 1.080 183 D CB 0.283 41.329 40.800 0.411 0.000 1.225 183 D HN 0.539 nan 8.370 nan 0.000 0.619 184 D N -1.718 118.823 120.400 0.235 0.000 2.336 184 D HA -0.055 4.585 4.640 -0.001 0.000 0.229 184 D C 0.261 176.638 176.300 0.128 0.000 1.061 184 D CA 0.354 54.450 54.000 0.161 0.000 0.875 184 D CB -0.232 40.651 40.800 0.139 0.000 0.904 184 D HN 0.575 nan 8.370 nan 0.000 0.525 185 E N -0.694 119.592 120.200 0.143 0.000 2.624 185 E HA 0.353 4.702 4.350 -0.001 0.000 0.210 185 E C 0.855 177.502 176.600 0.078 0.000 0.997 185 E CA 0.064 56.527 56.400 0.104 0.000 0.999 185 E CB 0.673 30.441 29.700 0.113 0.000 1.040 185 E HN 0.312 nan 8.360 nan 0.000 0.469 186 G N 1.263 110.112 108.800 0.082 0.000 2.175 186 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 186 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 186 G C 0.435 175.344 174.900 0.016 0.000 0.982 186 G CA 0.295 45.425 45.100 0.050 0.000 0.641 186 G HN 0.242 nan 8.290 nan 0.000 0.527 187 T N 1.845 116.400 114.554 0.001 0.000 2.856 187 T HA 0.554 4.903 4.350 -0.001 0.000 0.292 187 T C 0.275 174.859 174.700 -0.193 0.000 0.980 187 T CA 0.488 62.489 62.100 -0.164 0.000 1.091 187 T CB 1.567 70.244 68.868 -0.319 0.000 0.936 187 T HN 0.184 nan 8.240 nan 0.000 0.503 188 T N 3.372 117.789 114.554 -0.228 0.000 2.767 188 T HA 0.330 4.679 4.350 -0.001 0.000 0.284 188 T C 0.076 174.624 174.700 -0.254 0.000 0.973 188 T CA -0.429 61.608 62.100 -0.105 0.000 0.996 188 T CB 0.705 69.569 68.868 -0.008 0.000 0.927 188 T HN 0.568 nan 8.240 nan 0.000 0.456 189 Y N 1.403 121.742 120.300 0.065 0.000 2.524 189 Y HA 0.584 5.134 4.550 -0.001 0.000 0.270 189 Y C 1.190 177.111 175.900 0.036 0.000 1.094 189 Y CA -0.171 57.959 58.100 0.050 0.000 1.276 189 Y CB 0.661 39.155 38.460 0.056 0.000 1.130 189 Y HN 0.753 nan 8.280 nan 0.000 0.536 190 A N -0.272 122.663 122.820 0.191 0.000 2.599 190 A HA 0.831 5.151 4.320 -0.001 0.000 0.294 190 A C -1.648 175.963 177.584 0.045 0.000 1.055 190 A CA -0.180 51.856 52.037 -0.003 0.000 0.683 190 A CB 0.492 19.443 19.000 -0.081 0.000 1.278 190 A HN 0.156 nan 8.150 nan 0.000 0.412 191 A N 0.968 123.675 122.820 -0.187 0.000 2.515 191 A HA 0.785 5.104 4.320 -0.001 0.000 0.298 191 A C -1.507 175.967 177.584 -0.183 0.000 1.059 191 A CA -0.364 51.700 52.037 0.044 0.000 0.698 191 A CB 1.080 20.113 19.000 0.054 0.000 1.289 191 A HN 0.950 nan 8.150 nan 0.000 0.404 192 W N 2.752 124.015 121.300 -0.062 0.000 2.632 192 W HA 0.625 5.284 4.660 -0.001 0.000 0.328 192 W C -0.521 175.999 176.519 0.003 0.000 1.044 192 W CA -0.536 56.735 57.345 -0.123 0.000 1.225 192 W CB 2.071 31.354 29.460 -0.295 0.000 1.396 192 W HN 0.777 nan 8.180 nan 0.000 0.499 193 M N 2.211 121.956 119.600 0.241 0.000 2.421 193 M HA 0.430 4.910 4.480 -0.001 0.000 0.287 193 M C -1.568 174.985 176.300 0.422 0.000 1.183 193 M CA -0.735 54.730 55.300 0.274 0.000 0.916 193 M CB 2.059 34.753 32.600 0.156 0.000 1.701 193 M HN 0.583 nan 8.290 nan 0.000 0.470 194 H N 0.296 119.536 119.070 0.283 0.000 2.797 194 H HA 0.769 5.324 4.556 -0.001 0.000 0.372 194 H C -0.502 174.828 175.328 0.005 0.000 1.168 194 H CA -0.784 55.380 56.048 0.193 0.000 1.163 194 H CB 2.002 31.810 29.762 0.077 0.000 1.778 194 H HN 0.665 nan 8.280 nan 0.000 0.551 195 R N 0.873 121.256 120.500 -0.196 0.000 2.276 195 R HA 0.038 4.377 4.340 -0.001 0.000 0.195 195 R C 1.322 177.638 176.300 0.027 0.000 0.908 195 R CA 0.960 56.844 56.100 -0.360 0.000 1.083 195 R CB -0.087 29.908 30.300 -0.508 0.000 1.182 195 R HN 0.805 nan 8.270 nan 0.000 0.608 196 K N 0.003 120.499 120.400 0.159 0.000 2.487 196 K HA 0.118 4.438 4.320 -0.001 0.000 0.192 196 K C 0.679 177.361 176.600 0.137 0.000 1.027 196 K CA 1.006 57.368 56.287 0.124 0.000 1.054 196 K CB 0.363 32.901 32.500 0.063 0.000 0.824 196 K HN 0.152 nan 8.250 nan 0.000 0.510 197 G N 1.236 110.129 108.800 0.156 0.000 2.131 197 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.223 197 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.223 197 G C 0.176 174.913 174.900 -0.272 0.000 0.990 197 G CA 0.367 45.333 45.100 -0.223 0.000 0.671 197 G HN 0.630 nan 8.290 nan 0.000 0.521 198 T N -3.574 110.867 114.554 -0.188 0.000 2.889 198 T HA 0.664 5.013 4.350 -0.001 0.000 0.278 198 T C 1.501 176.063 174.700 -0.229 0.000 0.995 198 T CA 0.244 62.257 62.100 -0.144 0.000 0.966 198 T CB 1.596 70.470 68.868 0.009 0.000 1.237 198 T HN 0.505 nan 8.240 nan 0.000 0.591 199 V N 1.406 121.227 119.914 -0.154 0.000 2.407 199 V HA 0.042 4.162 4.120 -0.001 0.000 0.248 199 V C 1.000 177.220 176.094 0.210 0.000 1.055 199 V CA 1.948 64.174 62.300 -0.123 0.000 1.049 199 V CB -1.487 30.232 31.823 -0.172 0.000 0.662 199 V HN 1.098 nan 8.190 nan 0.000 0.455 200 H N -3.275 115.800 119.070 0.009 0.000 3.037 200 H HA 0.377 4.933 4.556 -0.001 0.000 0.336 200 H C -0.581 174.791 175.328 0.074 0.000 1.323 200 H CA -1.033 55.070 56.048 0.092 0.000 1.159 200 H CB 0.956 30.765 29.762 0.077 0.000 1.882 200 H HN -0.063 nan 8.280 nan 0.000 0.535 201 D N 0.048 120.570 120.400 0.202 0.000 2.431 201 D HA 0.062 4.701 4.640 -0.001 0.000 0.227 201 D C 0.111 176.479 176.300 0.113 0.000 1.030 201 D CA 0.806 54.876 54.000 0.117 0.000 0.897 201 D CB 1.533 42.530 40.800 0.329 0.000 1.058 201 D HN 0.482 nan 8.370 nan 0.000 0.500 202 T N -0.548 114.121 114.554 0.193 0.000 2.841 202 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 202 T C -1.868 172.843 174.700 0.018 0.000 1.166 202 T CA -0.519 61.635 62.100 0.091 0.000 1.007 202 T CB 2.087 71.001 68.868 0.077 0.000 1.253 202 T HN -0.000 nan 8.240 nan 0.000 0.511 203 A N 1.678 124.431 122.820 -0.112 0.000 2.587 203 A HA 0.828 5.147 4.320 -0.001 0.000 0.293 203 A C -1.917 175.449 177.584 -0.363 0.000 1.087 203 A CA -0.674 51.160 52.037 -0.338 0.000 0.692 203 A CB 1.272 19.893 19.000 -0.632 0.000 1.291 203 A HN 0.757 nan 8.150 nan 0.000 0.407 204 L N 1.169 122.149 121.223 -0.405 0.000 2.333 204 L HA 0.597 4.936 4.340 -0.001 0.000 0.280 204 L C -0.439 176.232 176.870 -0.333 0.000 1.004 204 L CA -0.450 54.214 54.840 -0.293 0.000 0.820 204 L CB 2.170 44.119 42.059 -0.182 0.000 1.247 204 L HN 0.708 nan 8.230 nan 0.000 0.416 205 T N 1.399 115.811 114.554 -0.237 0.000 2.779 205 T HA 0.383 4.733 4.350 -0.001 0.000 0.280 205 T C 0.438 175.116 174.700 -0.037 0.000 0.987 205 T CA -0.557 61.445 62.100 -0.163 0.000 0.966 205 T CB 1.656 70.387 68.868 -0.228 0.000 0.933 205 T HN 0.736 nan 8.240 nan 0.000 0.442 206 G N 1.572 110.385 108.800 0.022 0.000 2.313 206 G HA2 0.507 4.467 3.960 -0.001 0.000 0.250 206 G HA3 0.507 4.467 3.960 -0.001 0.000 0.250 206 G C 0.290 175.231 174.900 0.068 0.000 1.281 206 G CA 0.132 45.256 45.100 0.039 0.000 0.917 206 G HN 1.034 nan 8.290 nan 0.000 0.501 207 G N 1.771 110.601 108.800 0.049 0.000 2.320 207 G HA2 0.301 4.260 3.960 -0.001 0.000 0.296 207 G HA3 0.301 4.260 3.960 -0.001 0.000 0.296 207 G C -0.940 173.980 174.900 0.034 0.000 1.306 207 G CA -1.132 44.001 45.100 0.055 0.000 0.836 207 G HN 0.639 nan 8.290 nan 0.000 0.517 208 N N 0.225 118.940 118.700 0.024 0.000 2.454 208 N HA 0.527 5.266 4.740 -0.001 0.000 0.260 208 N C 0.470 175.978 175.510 -0.004 0.000 1.218 208 N CA 1.074 54.125 53.050 0.002 0.000 0.904 208 N CB 1.445 39.929 38.487 -0.005 0.000 1.065 208 N HN 1.143 nan 8.380 nan 0.000 0.462 209 G N 0.921 109.705 108.800 -0.027 0.000 2.645 209 G HA2 0.452 4.412 3.960 -0.001 0.000 0.292 209 G HA3 0.452 4.412 3.960 -0.001 0.000 0.292 209 G C -3.198 171.615 174.900 -0.144 0.000 1.415 209 G CA -0.901 44.164 45.100 -0.059 0.000 0.785 209 G HN 0.287 nan 8.290 nan 0.000 0.483 210 P HA 0.345 nan 4.420 nan 0.000 0.276 210 P C -0.756 176.318 177.300 -0.377 0.000 1.243 210 P CA 0.074 62.811 63.100 -0.606 0.000 0.768 210 P CB 1.154 32.056 31.700 -1.331 0.000 0.856 211 R N 1.873 122.320 120.500 -0.088 0.000 2.771 211 R HA 0.533 4.872 4.340 -0.001 0.000 0.274 211 R C -0.834 175.597 176.300 0.219 0.000 0.987 211 R CA -1.280 54.825 56.100 0.009 0.000 0.908 211 R CB 1.750 32.043 30.300 -0.011 0.000 1.213 211 R HN 0.338 nan 8.270 nan 0.000 0.468 212 L N 2.885 124.192 121.223 0.140 0.000 2.260 212 L HA 0.210 4.549 4.340 -0.001 0.000 0.289 212 L C 1.115 178.000 176.870 0.024 0.000 1.057 212 L CA 0.217 55.126 54.840 0.116 0.000 0.811 212 L CB 0.533 42.615 42.059 0.040 0.000 1.184 212 L HN 0.638 nan 8.230 nan 0.000 0.429 213 H N 5.104 124.122 119.070 -0.087 0.000 2.307 213 H HA 0.052 4.608 4.556 -0.000 0.000 0.303 213 H C -0.332 174.990 175.328 -0.010 0.000 1.073 213 H CA 1.708 57.668 56.048 -0.146 0.000 1.338 213 H CB 0.411 30.005 29.762 -0.280 0.000 1.389 213 H HN 0.804 nan 8.280 nan 0.000 0.503 214 H N -2.993 116.175 119.070 0.163 0.000 2.967 214 H HA 0.360 4.916 4.556 -0.001 0.000 0.318 214 H C -1.570 173.851 175.328 0.156 0.000 1.375 214 H CA -0.775 55.381 56.048 0.179 0.000 1.132 214 H CB 0.826 30.787 29.762 0.332 0.000 1.848 214 H HN -0.060 nan 8.280 nan 0.000 0.524 215 V N 0.586 120.669 119.914 0.282 0.000 2.513 215 V HA 0.690 4.810 4.120 -0.001 0.000 0.299 215 V C 0.176 176.284 176.094 0.023 0.000 1.035 215 V CA -0.373 61.998 62.300 0.117 0.000 0.889 215 V CB 1.184 33.076 31.823 0.116 0.000 0.988 215 V HN 0.998 nan 8.190 nan 0.000 0.440 216 A N 4.205 126.783 122.820 -0.403 0.000 2.342 216 A HA 0.915 5.235 4.320 -0.001 0.000 0.323 216 A C -1.209 176.009 177.584 -0.609 0.000 1.125 216 A CA -0.341 51.404 52.037 -0.487 0.000 0.785 216 A CB 0.761 19.098 19.000 -1.105 0.000 1.221 216 A HN 0.604 nan 8.150 nan 0.000 0.463 217 F N 0.903 120.797 119.950 -0.095 0.000 2.522 217 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 217 F C 0.820 176.645 175.800 0.041 0.000 1.077 217 F CA -0.133 57.847 58.000 -0.032 0.000 0.944 217 F CB 2.511 41.518 39.000 0.012 0.000 1.175 217 F HN 0.489 nan 8.300 nan 0.000 0.468 218 S N 0.263 116.110 115.700 0.245 0.000 2.617 218 S HA 0.647 5.117 4.470 -0.001 0.000 0.283 218 S C -0.087 174.594 174.600 0.136 0.000 1.189 218 S CA -0.807 57.529 58.200 0.227 0.000 1.036 218 S CB 1.496 64.821 63.200 0.208 0.000 1.014 218 S HN 0.697 nan 8.310 nan 0.000 0.522 219 T N -1.468 113.143 114.554 0.094 0.000 2.927 219 T HA 0.484 4.834 4.350 -0.001 0.000 0.286 219 T C 0.512 175.219 174.700 0.012 0.000 1.040 219 T CA -0.637 61.458 62.100 -0.009 0.000 1.010 219 T CB 0.710 69.570 68.868 -0.012 0.000 1.177 219 T HN 0.606 nan 8.240 nan 0.000 0.546 220 H N -0.122 119.005 119.070 0.095 0.000 2.333 220 H HA 0.226 4.781 4.556 -0.001 0.000 0.302 220 H C 0.702 176.034 175.328 0.007 0.000 1.075 220 H CA 0.955 57.061 56.048 0.096 0.000 1.348 220 H CB 0.347 30.201 29.762 0.155 0.000 1.393 220 H HN 0.577 nan 8.280 nan 0.000 0.509 221 E N -0.437 119.770 120.200 0.011 0.000 2.392 221 E HA 0.184 4.534 4.350 -0.001 0.000 0.269 221 E C 0.130 176.560 176.600 -0.284 0.000 0.924 221 E CA -0.639 55.660 56.400 -0.169 0.000 0.784 221 E CB 2.117 31.660 29.700 -0.261 0.000 1.292 221 E HN 0.107 nan 8.360 nan 0.000 0.447 222 K N 0.337 120.561 120.400 -0.294 0.000 2.097 222 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 222 K C 1.889 178.331 176.600 -0.262 0.000 1.049 222 K CA 1.829 57.850 56.287 -0.443 0.000 0.933 222 K CB -0.324 31.641 32.500 -0.892 0.000 0.717 222 K HN 0.521 nan 8.250 nan 0.000 0.442 223 H N 0.002 119.012 119.070 -0.099 0.000 2.489 223 H HA -0.002 4.554 4.556 -0.001 0.000 0.293 223 H C 1.218 176.556 175.328 0.017 0.000 1.066 223 H CA 1.618 57.648 56.048 -0.030 0.000 1.305 223 H CB -0.542 29.210 29.762 -0.018 0.000 1.386 223 H HN 0.243 nan 8.280 nan 0.000 0.551 224 N N 0.471 118.989 118.700 -0.304 0.000 2.166 224 N HA -0.049 4.691 4.740 -0.001 0.000 0.186 224 N C 1.496 176.995 175.510 -0.018 0.000 1.019 224 N CA 1.587 54.574 53.050 -0.105 0.000 0.856 224 N CB -0.030 38.359 38.487 -0.164 0.000 0.993 224 N HN 0.355 nan 8.380 nan 0.000 0.426 225 I N 0.544 121.133 120.570 0.031 0.000 2.252 225 I HA -0.181 3.989 4.170 -0.001 0.000 0.245 225 I C 1.564 177.749 176.117 0.113 0.000 1.102 225 I CA 0.595 61.956 61.300 0.102 0.000 1.385 225 I CB -0.174 37.968 38.000 0.236 0.000 1.064 225 I HN 0.135 nan 8.210 nan 0.000 0.414 226 I N 0.802 121.465 120.570 0.156 0.000 2.208 226 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 226 I C 2.622 178.782 176.117 0.072 0.000 1.097 226 I CA 1.634 63.013 61.300 0.131 0.000 1.363 226 I CB -1.418 36.666 38.000 0.140 0.000 1.051 226 I HN 0.349 nan 8.210 nan 0.000 0.413 227 Q N 1.497 121.335 119.800 0.064 0.000 2.135 227 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 227 Q C 2.110 178.107 176.000 -0.006 0.000 0.981 227 Q CA 1.732 57.553 55.803 0.031 0.000 0.856 227 Q CB -0.501 28.258 28.738 0.035 0.000 0.902 227 Q HN 0.563 nan 8.270 nan 0.000 0.425 228 I N -0.459 120.101 120.570 -0.017 0.000 2.179 228 I HA -0.367 3.803 4.170 -0.001 0.000 0.242 228 I C 2.295 178.395 176.117 -0.029 0.000 1.088 228 I CA 1.023 62.294 61.300 -0.048 0.000 1.357 228 I CB -0.455 37.510 38.000 -0.058 0.000 1.051 228 I HN 0.320 nan 8.210 nan 0.000 0.409 229 C N 0.636 119.936 119.300 -0.001 0.000 2.413 229 C HA -0.191 4.268 4.460 -0.001 0.000 0.276 229 C C 2.502 177.495 174.990 0.006 0.000 1.236 229 C CA 0.855 59.878 59.018 0.008 0.000 1.735 229 C CB -1.051 26.702 27.740 0.022 0.000 2.031 229 C HN 0.528 nan 8.230 nan 0.000 0.474 230 D N 0.452 120.858 120.400 0.009 0.000 2.123 230 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 230 D C 2.149 178.445 176.300 -0.007 0.000 0.992 230 D CA 1.232 55.236 54.000 0.006 0.000 0.833 230 D CB -0.476 40.330 40.800 0.011 0.000 0.954 230 D HN 0.555 nan 8.370 nan 0.000 0.455 231 K N 0.130 120.518 120.400 -0.020 0.000 2.057 231 K HA -0.067 4.253 4.320 -0.001 0.000 0.206 231 K C 2.226 178.806 176.600 -0.032 0.000 1.050 231 K CA 0.786 57.052 56.287 -0.035 0.000 0.935 231 K CB -0.037 32.427 32.500 -0.060 0.000 0.715 231 K HN 0.047 nan 8.250 nan 0.000 0.439 232 M N -0.062 119.520 119.600 -0.030 0.000 2.149 232 M HA -0.112 4.367 4.480 -0.001 0.000 0.261 232 M C 2.240 178.540 176.300 -0.000 0.000 1.064 232 M CA 1.785 57.078 55.300 -0.013 0.000 1.102 232 M CB -0.464 32.137 32.600 0.002 0.000 1.369 232 M HN 0.390 nan 8.290 nan 0.000 0.408 233 G N -0.054 108.747 108.800 0.001 0.000 2.418 233 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.217 233 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.217 233 G C 1.631 176.530 174.900 -0.000 0.000 1.158 233 G CA 0.915 46.017 45.100 0.004 0.000 0.771 233 G HN 0.543 nan 8.290 nan 0.000 0.545 234 A N 0.416 123.233 122.820 -0.005 0.000 1.972 234 A HA 0.160 4.479 4.320 -0.001 0.000 0.219 234 A C 2.234 179.813 177.584 -0.008 0.000 1.169 234 A CA 0.934 52.966 52.037 -0.007 0.000 0.635 234 A CB -0.288 18.705 19.000 -0.012 0.000 0.810 234 A HN 0.356 nan 8.150 nan 0.000 0.446 235 L N -1.520 119.697 121.223 -0.010 0.000 2.599 235 L HA 0.086 4.426 4.340 -0.001 0.000 0.230 235 L C 0.462 177.333 176.870 0.000 0.000 1.141 235 L CA -0.245 54.590 54.840 -0.008 0.000 0.877 235 L CB -0.065 41.986 42.059 -0.013 0.000 1.009 235 L HN 0.273 nan 8.230 nan 0.000 0.447 236 R N 1.078 121.579 120.500 0.002 0.000 3.422 236 R HA -0.177 4.163 4.340 -0.001 0.000 0.267 236 R C 0.359 176.665 176.300 0.009 0.000 1.074 236 R CA 0.983 57.086 56.100 0.005 0.000 0.718 236 R CB -2.204 28.097 30.300 0.003 0.000 1.157 236 R HN 0.603 nan 8.270 nan 0.000 0.440 237 I N -2.965 117.614 120.570 0.015 0.000 3.569 237 I HA 0.162 4.331 4.170 -0.001 0.000 0.334 237 I C 1.423 177.559 176.117 0.031 0.000 1.570 237 I CA 0.089 61.404 61.300 0.026 0.000 1.082 237 I CB 0.890 38.918 38.000 0.046 0.000 1.323 237 I HN 0.023 nan 8.210 nan 0.000 0.489 238 S N 0.723 116.435 115.700 0.021 0.000 2.469 238 S HA -0.228 4.242 4.470 -0.001 0.000 0.238 238 S C 1.525 176.138 174.600 0.023 0.000 0.998 238 S CA 1.377 59.590 58.200 0.022 0.000 0.957 238 S CB -0.612 62.597 63.200 0.015 0.000 0.764 238 S HN 0.737 nan 8.310 nan 0.000 0.514 239 D N 1.494 121.904 120.400 0.016 0.000 2.310 239 D HA -0.133 4.506 4.640 -0.001 0.000 0.212 239 D C 1.530 177.840 176.300 0.015 0.000 0.965 239 D CA 0.503 54.509 54.000 0.010 0.000 0.879 239 D CB -0.353 40.447 40.800 0.000 0.000 0.921 239 D HN 0.318 nan 8.370 nan 0.000 0.510 240 R N 0.245 120.764 120.500 0.031 0.000 2.317 240 R HA 0.291 4.630 4.340 -0.001 0.000 0.208 240 R C 0.532 176.881 176.300 0.082 0.000 0.914 240 R CA -0.282 55.844 56.100 0.044 0.000 1.060 240 R CB -0.062 30.276 30.300 0.063 0.000 1.015 240 R HN 0.322 nan 8.270 nan 0.000 0.498 241 I N 1.537 122.150 120.570 0.072 0.000 2.322 241 I HA 0.031 4.200 4.170 -0.001 0.000 0.292 241 I C 1.652 177.820 176.117 0.085 0.000 1.060 241 I CA 0.047 61.399 61.300 0.085 0.000 1.309 241 I CB 1.143 39.177 38.000 0.058 0.000 1.415 241 I HN 0.102 nan 8.210 nan 0.000 0.492 242 E N 6.718 126.997 120.200 0.133 0.000 2.075 242 E HA 0.067 4.417 4.350 -0.001 0.000 0.190 242 E C 0.685 177.365 176.600 0.134 0.000 0.969 242 E CA 0.413 56.891 56.400 0.129 0.000 0.815 242 E CB 0.643 30.446 29.700 0.170 0.000 0.776 242 E HN 0.553 nan 8.360 nan 0.000 0.457 243 R N -1.089 119.538 120.500 0.211 0.000 2.536 243 R HA 0.426 4.765 4.340 -0.001 0.000 0.269 243 R C -0.858 175.581 176.300 0.231 0.000 1.113 243 R CA 0.354 56.573 56.100 0.198 0.000 0.948 243 R CB 1.591 32.005 30.300 0.191 0.000 1.237 243 R HN 0.303 nan 8.270 nan 0.000 0.441 244 G N 3.315 112.155 108.800 0.067 0.000 2.466 244 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.316 244 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.316 244 G C -2.777 172.037 174.900 -0.144 0.000 1.270 244 G CA -0.609 44.391 45.100 -0.167 0.000 0.982 244 G HN 0.556 nan 8.290 nan 0.000 0.506 245 P HA 0.611 nan 4.420 nan 0.000 0.274 245 P C 0.408 177.189 177.300 -0.865 0.000 1.246 245 P CA 0.747 63.476 63.100 -0.618 0.000 0.795 245 P CB 1.408 32.852 31.700 -0.427 0.000 1.006 246 G N -0.214 107.515 108.800 -1.785 0.000 2.606 246 G HA2 0.522 4.481 3.960 -0.001 0.000 0.300 246 G HA3 0.522 4.481 3.960 -0.001 0.000 0.300 246 G C -1.660 172.103 174.900 -1.896 0.000 1.360 246 G CA -0.800 43.219 45.100 -1.803 0.000 0.783 246 G HN 0.609 nan 8.290 nan 0.000 0.484 247 R N 0.193 119.676 120.500 -1.695 0.000 2.338 247 R HA 0.496 4.836 4.340 -0.001 0.000 0.317 247 R C -0.452 175.648 176.300 -0.332 0.000 0.968 247 R CA -0.607 55.033 56.100 -0.767 0.000 0.849 247 R CB 0.109 30.045 30.300 -0.607 0.000 1.128 247 R HN 0.547 nan 8.270 nan 0.000 0.448 248 H N 2.287 121.324 119.070 -0.054 0.000 2.707 248 H HA 0.139 4.695 4.556 -0.001 0.000 0.359 248 H C 0.982 176.146 175.328 -0.273 0.000 1.113 248 H CA 0.919 56.846 56.048 -0.201 0.000 1.422 248 H CB 1.627 31.239 29.762 -0.251 0.000 1.443 248 H HN 0.900 nan 8.280 nan 0.000 0.591 249 G N 2.258 110.920 108.800 -0.229 0.000 2.551 249 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.214 249 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.214 249 G C 0.183 174.713 174.900 -0.617 0.000 1.250 249 G CA 0.017 44.831 45.100 -0.476 0.000 0.825 249 G HN 0.458 nan 8.290 nan 0.000 0.549 250 V N 2.075 121.345 119.914 -1.073 0.000 2.509 250 V HA 0.261 4.380 4.120 -0.001 0.000 0.297 250 V C 1.401 177.120 176.094 -0.624 0.000 1.014 250 V CA 1.564 63.307 62.300 -0.929 0.000 1.127 250 V CB 0.321 31.249 31.823 -1.492 0.000 0.925 250 V HN 1.367 nan 8.190 nan 0.000 0.480 251 S N 3.210 118.719 115.700 -0.319 0.000 1.762 251 S HA -0.300 4.170 4.470 -0.001 0.000 0.244 251 S C 1.023 175.652 174.600 0.047 0.000 0.965 251 S CA 1.276 59.391 58.200 -0.142 0.000 1.348 251 S CB -1.764 61.332 63.200 -0.173 0.000 1.653 251 S HN 1.856 nan 8.310 nan 0.000 0.536 252 N N 1.056 119.744 118.700 -0.020 0.000 2.815 252 N HA -0.174 4.565 4.740 -0.001 0.000 0.247 252 N C 0.027 175.512 175.510 -0.041 0.000 1.030 252 N CA 2.138 55.155 53.050 -0.055 0.000 0.881 252 N CB -1.671 36.822 38.487 0.011 0.000 1.134 252 N HN 1.918 nan 8.380 nan 0.000 0.582 253 A N -0.205 122.578 122.820 -0.061 0.000 2.371 253 A HA 0.483 4.802 4.320 -0.001 0.000 0.257 253 A C 0.083 177.633 177.584 -0.056 0.000 1.089 253 A CA -0.323 51.594 52.037 -0.200 0.000 0.794 253 A CB 0.103 18.613 19.000 -0.816 0.000 1.029 253 A HN 0.316 nan 8.150 nan 0.000 0.488 254 F N 2.304 122.135 119.950 -0.199 0.000 2.443 254 F HA 0.517 5.044 4.527 -0.001 0.000 0.353 254 F C -0.082 175.619 175.800 -0.165 0.000 1.101 254 F CA 0.334 58.219 58.000 -0.191 0.000 1.226 254 F CB 0.501 39.430 39.000 -0.118 0.000 1.140 254 F HN 0.605 nan 8.300 nan 0.000 0.557 255 Y N 4.542 124.378 120.300 -0.773 0.000 2.625 255 Y HA 0.783 5.332 4.550 -0.001 0.000 0.338 255 Y C -2.363 173.192 175.900 -0.575 0.000 1.123 255 Y CA -1.852 55.913 58.100 -0.558 0.000 1.046 255 Y CB 1.256 39.303 38.460 -0.689 0.000 1.299 255 Y HN 0.675 nan 8.280 nan 0.000 0.464 256 L N 1.993 123.064 121.223 -0.254 0.000 2.505 256 L HA 0.603 4.943 4.340 -0.001 0.000 0.259 256 L C -2.406 174.331 176.870 -0.220 0.000 0.952 256 L CA -0.929 53.790 54.840 -0.201 0.000 0.840 256 L CB 2.079 44.062 42.059 -0.126 0.000 1.358 256 L HN 0.716 nan 8.230 nan 0.000 0.409 257 Y N 5.246 125.669 120.300 0.204 0.000 2.341 257 Y HA 0.752 5.301 4.550 -0.001 0.000 0.338 257 Y C 0.203 176.201 175.900 0.164 0.000 0.965 257 Y CA -0.641 57.587 58.100 0.214 0.000 1.108 257 Y CB 1.620 40.266 38.460 0.310 0.000 1.180 257 Y HN 0.581 nan 8.280 nan 0.000 0.458 258 I N 0.721 121.471 120.570 0.300 0.000 3.002 258 I HA 0.731 4.900 4.170 -0.001 0.000 0.310 258 I C -1.595 174.649 176.117 0.212 0.000 1.087 258 I CA -1.369 60.078 61.300 0.245 0.000 1.017 258 I CB 2.587 40.744 38.000 0.262 0.000 1.226 258 I HN 0.401 nan 8.210 nan 0.000 0.443 259 L N 3.065 124.347 121.223 0.099 0.000 2.333 259 L HA 0.419 4.758 4.340 -0.001 0.000 0.280 259 L C -0.505 176.100 176.870 -0.442 0.000 1.004 259 L CA -0.782 54.014 54.840 -0.073 0.000 0.820 259 L CB 1.597 43.612 42.059 -0.073 0.000 1.247 259 L HN 0.712 nan 8.230 nan 0.000 0.416 260 D N 3.791 123.817 120.400 -0.623 0.000 2.398 260 D HA 0.143 4.783 4.640 -0.001 0.000 0.247 260 D C -2.036 173.852 176.300 -0.687 0.000 1.227 260 D CA -1.862 51.387 54.000 -1.252 0.000 0.980 260 D CB 0.628 40.975 40.800 -0.755 0.000 1.106 260 D HN 0.149 nan 8.370 nan 0.000 0.493 261 P HA -0.050 nan 4.420 nan 0.000 0.221 261 P C 0.193 177.359 177.300 -0.223 0.000 1.145 261 P CA 1.046 63.972 63.100 -0.290 0.000 0.795 261 P CB 0.152 31.752 31.700 -0.166 0.000 0.775 262 D N -1.100 119.149 120.400 -0.252 0.000 2.342 262 D HA 0.060 4.700 4.640 -0.001 0.000 0.221 262 D C 0.207 176.263 176.300 -0.407 0.000 1.101 262 D CA 0.043 53.849 54.000 -0.323 0.000 0.837 262 D CB -0.226 40.334 40.800 -0.399 0.000 0.938 262 D HN 0.033 nan 8.370 nan 0.000 0.508 263 N N 0.988 119.505 118.700 -0.304 0.000 2.828 263 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 263 N C -0.300 175.102 175.510 -0.181 0.000 1.044 263 N CA 0.620 53.534 53.050 -0.226 0.000 0.851 263 N CB -1.672 36.705 38.487 -0.184 0.000 1.136 263 N HN 0.481 nan 8.380 nan 0.000 0.572 264 H N 1.000 120.024 119.070 -0.076 0.000 2.964 264 H HA 0.115 4.670 4.556 -0.001 0.000 0.328 264 H C 1.176 176.512 175.328 0.013 0.000 1.030 264 H CA 0.260 56.299 56.048 -0.015 0.000 1.445 264 H CB 0.656 30.453 29.762 0.058 0.000 1.449 264 H HN 0.156 nan 8.280 nan 0.000 0.581 265 R N 3.724 124.328 120.500 0.174 0.000 2.254 265 R HA 0.248 4.587 4.340 -0.001 0.000 0.318 265 R C -0.746 175.746 176.300 0.319 0.000 1.031 265 R CA -0.612 55.600 56.100 0.187 0.000 0.905 265 R CB 0.295 30.647 30.300 0.086 0.000 1.050 265 R HN 0.401 nan 8.270 nan 0.000 0.456 266 I N 3.530 124.307 120.570 0.346 0.000 2.433 266 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 266 I C -0.024 176.280 176.117 0.312 0.000 1.001 266 I CA -0.573 60.958 61.300 0.385 0.000 1.119 266 I CB 1.618 39.887 38.000 0.447 0.000 1.289 266 I HN 0.721 nan 8.210 nan 0.000 0.438 267 E N 6.079 126.417 120.200 0.230 0.000 2.191 267 E HA 0.496 4.846 4.350 -0.001 0.000 0.278 267 E C -1.189 175.468 176.600 0.094 0.000 0.972 267 E CA -0.672 55.729 56.400 0.001 0.000 0.804 267 E CB 1.461 31.067 29.700 -0.156 0.000 1.110 267 E HN 0.310 nan 8.360 nan 0.000 0.394 268 I N 4.127 124.731 120.570 0.057 0.000 2.412 268 I HA 0.347 4.517 4.170 -0.001 0.000 0.296 268 I C -0.692 175.546 176.117 0.202 0.000 0.987 268 I CA -0.669 60.714 61.300 0.139 0.000 1.180 268 I CB 0.672 38.722 38.000 0.084 0.000 1.340 268 I HN 0.602 nan 8.210 nan 0.000 0.455 269 Y N 3.570 123.926 120.300 0.094 0.000 2.513 269 Y HA 0.586 5.136 4.550 -0.001 0.000 0.340 269 Y C -0.686 175.309 175.900 0.158 0.000 1.055 269 Y CA -0.319 57.872 58.100 0.151 0.000 1.020 269 Y CB 2.164 40.740 38.460 0.194 0.000 1.301 269 Y HN 0.683 nan 8.280 nan 0.000 0.453 270 T N 4.665 119.186 114.554 -0.054 0.000 2.942 270 T HA 0.312 4.661 4.350 -0.001 0.000 0.327 270 T C -1.551 173.082 174.700 -0.111 0.000 1.360 270 T CA -0.274 61.823 62.100 -0.005 0.000 1.055 270 T CB 1.322 70.236 68.868 0.077 0.000 1.261 270 T HN 0.818 nan 8.240 nan 0.000 0.485 271 Q N 1.506 121.291 119.800 -0.024 0.000 2.470 271 Q HA -0.138 4.202 4.340 -0.001 0.000 0.290 271 Q C -0.442 175.549 176.000 -0.016 0.000 1.353 271 Q CA 0.973 56.781 55.803 0.008 0.000 0.787 271 Q CB -1.197 27.555 28.738 0.023 0.000 1.158 271 Q HN 0.865 nan 8.270 nan 0.000 0.426 272 D N -0.163 120.211 120.400 -0.044 0.000 2.376 272 D HA 0.304 4.944 4.640 -0.001 0.000 0.268 272 D C 0.334 176.679 176.300 0.075 0.000 1.252 272 D CA 0.052 54.048 54.000 -0.007 0.000 1.041 272 D CB 0.260 41.044 40.800 -0.027 0.000 1.109 272 D HN 0.258 nan 8.370 nan 0.000 0.552 273 Y N -3.573 116.764 120.300 0.062 0.000 2.650 273 Y HA 0.512 5.062 4.550 -0.001 0.000 0.331 273 Y C -0.671 175.286 175.900 0.095 0.000 1.082 273 Y CA -1.969 56.176 58.100 0.075 0.000 1.171 273 Y CB 0.366 38.852 38.460 0.044 0.000 1.326 273 Y HN 0.406 nan 8.280 nan 0.000 0.513 274 Y N 1.429 121.836 120.300 0.177 0.000 2.335 274 Y HA 0.390 4.940 4.550 -0.001 0.000 0.331 274 Y C 0.762 176.713 175.900 0.084 0.000 1.094 274 Y CA 0.375 58.514 58.100 0.065 0.000 1.253 274 Y CB 1.416 39.920 38.460 0.074 0.000 1.203 274 Y HN 0.861 nan 8.280 nan 0.000 0.508 275 T N 0.217 114.296 114.554 -0.792 0.000 3.111 275 T HA 0.198 4.548 4.350 -0.001 0.000 0.284 275 T C 1.484 175.688 174.700 -0.826 0.000 0.983 275 T CA 0.205 61.896 62.100 -0.680 0.000 0.900 275 T CB -0.055 68.394 68.868 -0.698 0.000 1.132 275 T HN 0.758 nan 8.240 nan 0.000 0.531 276 G N 1.320 109.262 108.800 -1.429 0.000 2.498 276 G HA2 0.003 3.962 3.960 -0.001 0.000 0.219 276 G HA3 0.003 3.962 3.960 -0.001 0.000 0.219 276 G C 0.127 174.940 174.900 -0.146 0.000 1.119 276 G CA 0.066 44.825 45.100 -0.569 0.000 0.766 276 G HN 0.460 nan 8.290 nan 0.000 0.552 277 D N 0.357 120.666 120.400 -0.151 0.000 2.389 277 D HA 0.216 4.855 4.640 -0.001 0.000 0.247 277 D C -0.978 175.348 176.300 0.043 0.000 1.128 277 D CA -1.859 52.179 54.000 0.063 0.000 0.884 277 D CB 1.744 42.624 40.800 0.134 0.000 1.194 277 D HN 0.048 nan 8.370 nan 0.000 0.441 278 P HA -0.089 nan 4.420 nan 0.000 0.223 278 P C 0.241 177.570 177.300 0.047 0.000 1.151 278 P CA 0.815 63.944 63.100 0.047 0.000 0.787 278 P CB 0.296 32.017 31.700 0.035 0.000 0.788 279 D N -1.430 118.999 120.400 0.048 0.000 2.427 279 D HA 0.001 4.641 4.640 -0.001 0.000 0.224 279 D C 0.199 176.528 176.300 0.048 0.000 1.157 279 D CA -0.894 53.133 54.000 0.045 0.000 0.828 279 D CB -1.555 39.269 40.800 0.039 0.000 0.974 279 D HN -0.040 nan 8.370 nan 0.000 0.498 280 N N 2.119 120.850 118.700 0.051 0.000 2.217 280 N HA -0.020 4.720 4.740 -0.001 0.000 0.268 280 N C -2.342 173.203 175.510 0.058 0.000 1.290 280 N CA -0.558 52.522 53.050 0.050 0.000 0.831 280 N CB 0.397 38.904 38.487 0.033 0.000 1.057 280 N HN -0.030 nan 8.380 nan 0.000 0.481 281 P HA 0.033 nan 4.420 nan 0.000 0.267 281 P C -0.500 176.830 177.300 0.051 0.000 1.209 281 P CA -0.090 63.029 63.100 0.032 0.000 0.763 281 P CB 0.762 32.462 31.700 -0.000 0.000 0.816 282 T N 3.798 118.386 114.554 0.057 0.000 2.907 282 T HA 0.404 4.753 4.350 -0.001 0.000 0.298 282 T C -0.124 174.606 174.700 0.050 0.000 1.017 282 T CA -0.302 61.844 62.100 0.077 0.000 1.118 282 T CB -0.230 68.688 68.868 0.083 0.000 0.948 282 T HN 0.148 nan 8.240 nan 0.000 0.531 283 I N 3.909 124.522 120.570 0.071 0.000 2.436 283 I HA 0.294 4.464 4.170 -0.001 0.000 0.289 283 I C 0.057 176.220 176.117 0.076 0.000 1.010 283 I CA -0.706 60.601 61.300 0.010 0.000 1.098 283 I CB 2.276 40.278 38.000 0.004 0.000 1.266 283 I HN 0.547 nan 8.210 nan 0.000 0.434 284 T N 4.646 119.207 114.554 0.013 0.000 2.770 284 T HA 0.385 4.734 4.350 -0.001 0.000 0.283 284 T C -0.975 173.758 174.700 0.056 0.000 0.988 284 T CA -0.384 61.787 62.100 0.118 0.000 0.957 284 T CB 0.505 69.440 68.868 0.111 0.000 0.930 284 T HN 0.264 nan 8.240 nan 0.000 0.443 285 W N 2.553 123.899 121.300 0.075 0.000 2.512 285 W HA 0.431 5.091 4.660 -0.000 0.000 0.335 285 W C 0.759 177.346 176.519 0.114 0.000 1.088 285 W CA -0.872 56.523 57.345 0.083 0.000 1.236 285 W CB 0.591 30.072 29.460 0.035 0.000 1.307 285 W HN 0.475 nan 8.180 nan 0.000 0.567 286 N N 1.459 120.380 118.700 0.368 0.000 2.520 286 N HA -0.012 4.727 4.740 -0.001 0.000 0.273 286 N C 0.833 176.450 175.510 0.178 0.000 1.155 286 N CA -0.015 53.221 53.050 0.309 0.000 0.967 286 N CB 1.761 40.499 38.487 0.417 0.000 1.092 286 N HN 0.496 nan 8.380 nan 0.000 0.457 287 V N 4.434 124.354 119.914 0.010 0.000 2.568 287 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 287 V C 1.505 177.363 176.094 -0.393 0.000 1.072 287 V CA 1.702 63.805 62.300 -0.328 0.000 1.084 287 V CB -0.791 30.520 31.823 -0.854 0.000 0.676 287 V HN 0.691 nan 8.190 nan 0.000 0.469 288 H N -1.184 117.880 119.070 -0.011 0.000 2.539 288 H HA 0.152 4.707 4.556 -0.001 0.000 0.267 288 H C 0.539 175.491 175.328 -0.626 0.000 0.982 288 H CA 0.311 56.307 56.048 -0.086 0.000 1.146 288 H CB 0.018 29.971 29.762 0.318 0.000 1.382 288 H HN 0.433 nan 8.280 nan 0.000 0.577 289 D N 1.531 121.599 120.400 -0.555 0.000 2.338 289 D HA -0.076 4.564 4.640 -0.001 0.000 0.255 289 D C 1.013 177.054 176.300 -0.432 0.000 1.237 289 D CA -0.060 53.410 54.000 -0.883 0.000 0.883 289 D CB 0.394 41.124 40.800 -0.116 0.000 1.087 289 D HN 0.068 nan 8.370 nan 0.000 0.485 290 N N 2.857 121.284 118.700 -0.455 0.000 2.609 290 N HA -0.109 4.631 4.740 -0.001 0.000 0.190 290 N C 0.863 176.310 175.510 -0.104 0.000 1.157 290 N CA 0.848 53.777 53.050 -0.201 0.000 0.918 290 N CB 0.208 38.640 38.487 -0.091 0.000 0.978 290 N HN 0.491 nan 8.380 nan 0.000 0.448 291 Q N -0.868 118.901 119.800 -0.051 0.000 2.247 291 Q HA 0.099 4.438 4.340 -0.001 0.000 0.204 291 Q C 1.497 177.528 176.000 0.052 0.000 0.872 291 Q CA -0.237 55.594 55.803 0.048 0.000 0.951 291 Q CB 0.471 29.217 28.738 0.014 0.000 1.099 291 Q HN 0.480 nan 8.270 nan 0.000 0.501 292 R N 0.239 120.656 120.500 -0.138 0.000 2.090 292 R HA -0.003 4.337 4.340 -0.001 0.000 0.228 292 R C 1.641 177.548 176.300 -0.655 0.000 1.110 292 R CA 0.871 56.599 56.100 -0.620 0.000 0.973 292 R CB 0.071 30.182 30.300 -0.316 0.000 0.869 292 R HN 0.055 nan 8.270 nan 0.000 0.440 293 R N 0.012 120.301 120.500 -0.351 0.000 2.121 293 R HA 0.096 4.436 4.340 -0.001 0.000 0.206 293 R C -0.184 175.994 176.300 -0.203 0.000 1.094 293 R CA 0.708 56.616 56.100 -0.320 0.000 1.055 293 R CB 0.205 30.305 30.300 -0.332 0.000 0.964 293 R HN 0.172 nan 8.270 nan 0.000 0.473 294 D N -0.270 120.042 120.400 -0.147 0.000 2.381 294 D HA 0.020 4.659 4.640 -0.001 0.000 0.235 294 D C 0.313 176.602 176.300 -0.018 0.000 1.068 294 D CA -0.446 53.508 54.000 -0.077 0.000 0.832 294 D CB 0.726 41.500 40.800 -0.044 0.000 1.101 294 D HN 0.173 nan 8.370 nan 0.000 0.515 295 W N 4.636 125.764 121.300 -0.288 0.000 2.421 295 W HA -0.107 4.552 4.660 -0.001 0.000 0.270 295 W C -0.070 176.504 176.519 0.093 0.000 1.233 295 W CA 0.176 57.446 57.345 -0.126 0.000 1.226 295 W CB 0.139 29.506 29.460 -0.155 0.000 1.121 295 W HN 0.618 nan 8.180 nan 0.000 0.579 296 W N 0.284 121.631 121.300 0.078 0.000 3.290 296 W HA 0.292 4.951 4.660 -0.001 0.000 0.287 296 W C 1.816 178.304 176.519 -0.052 0.000 1.288 296 W CA 0.497 57.821 57.345 -0.035 0.000 1.725 296 W CB -1.354 28.123 29.460 0.030 0.000 1.103 296 W HN 0.197 nan 8.180 nan 0.000 0.670 297 G N 1.134 110.002 108.800 0.114 0.000 2.162 297 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 297 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 297 G C 0.369 175.290 174.900 0.035 0.000 0.976 297 G CA -0.048 45.079 45.100 0.045 0.000 0.655 297 G HN 0.152 nan 8.290 nan 0.000 0.533 298 N N 1.794 120.545 118.700 0.084 0.000 2.479 298 N HA 0.333 5.073 4.740 -0.001 0.000 0.257 298 N C -1.958 173.548 175.510 -0.007 0.000 1.232 298 N CA -0.735 52.354 53.050 0.066 0.000 0.920 298 N CB 0.832 39.387 38.487 0.113 0.000 1.105 298 N HN 0.243 nan 8.380 nan 0.000 0.444 299 P HA 0.059 nan 4.420 nan 0.000 0.275 299 P C -0.444 176.812 177.300 -0.074 0.000 1.228 299 P CA -0.243 62.831 63.100 -0.044 0.000 0.786 299 P CB 0.711 32.414 31.700 0.005 0.000 0.927 300 V N 4.015 123.873 119.914 -0.093 0.000 2.427 300 V HA 0.036 4.155 4.120 -0.001 0.000 0.268 300 V C 1.012 177.036 176.094 -0.116 0.000 1.046 300 V CA -0.532 61.645 62.300 -0.204 0.000 0.970 300 V CB 0.843 32.474 31.823 -0.320 0.000 1.001 300 V HN 0.441 nan 8.190 nan 0.000 0.476 301 V N 5.057 124.898 119.914 -0.121 0.000 2.694 301 V HA 0.146 4.266 4.120 -0.001 0.000 0.306 301 V C -1.291 174.822 176.094 0.031 0.000 1.054 301 V CA -0.677 61.600 62.300 -0.038 0.000 1.161 301 V CB 0.328 32.141 31.823 -0.018 0.000 0.916 301 V HN 0.690 nan 8.190 nan 0.000 0.490 302 P HA -0.120 nan 4.420 nan 0.000 0.216 302 P C 1.973 179.369 177.300 0.160 0.000 1.150 302 P CA 1.956 65.162 63.100 0.175 0.000 0.837 302 P CB -0.053 31.721 31.700 0.122 0.000 0.786 303 S N -2.368 113.385 115.700 0.089 0.000 2.419 303 S HA -0.204 4.266 4.470 -0.001 0.000 0.235 303 S C 1.924 176.552 174.600 0.047 0.000 1.019 303 S CA 0.533 58.765 58.200 0.054 0.000 0.982 303 S CB -1.772 61.438 63.200 0.017 0.000 0.789 303 S HN 0.212 nan 8.310 nan 0.000 0.490 304 W N 1.215 122.434 121.300 -0.135 0.000 2.374 304 W HA -0.062 4.597 4.660 -0.001 0.000 0.288 304 W C 1.529 178.009 176.519 -0.065 0.000 1.218 304 W CA 1.211 58.440 57.345 -0.194 0.000 1.245 304 W CB -0.244 28.969 29.460 -0.412 0.000 1.126 304 W HN 0.318 nan 8.180 nan 0.000 0.545 305 Y N -1.043 119.437 120.300 0.299 0.000 2.420 305 Y HA -0.037 4.512 4.550 -0.001 0.000 0.292 305 Y C 2.750 178.698 175.900 0.080 0.000 1.119 305 Y CA 1.711 59.935 58.100 0.206 0.000 1.229 305 Y CB -0.987 37.587 38.460 0.189 0.000 1.026 305 Y HN 0.003 nan 8.280 nan 0.000 0.554 306 T N -3.642 111.017 114.554 0.176 0.000 3.000 306 T HA 0.124 4.473 4.350 -0.001 0.000 0.248 306 T C 0.394 175.093 174.700 -0.003 0.000 1.034 306 T CA 0.055 62.206 62.100 0.086 0.000 1.060 306 T CB 0.159 69.074 68.868 0.079 0.000 0.983 306 T HN -0.142 nan 8.240 nan 0.000 0.482 307 E N 1.511 121.669 120.200 -0.071 0.000 2.179 307 E HA 0.793 5.142 4.350 -0.001 0.000 0.275 307 E C -0.639 175.806 176.600 -0.257 0.000 0.945 307 E CA -0.587 55.733 56.400 -0.134 0.000 0.792 307 E CB 1.862 31.487 29.700 -0.125 0.000 1.125 307 E HN 0.551 nan 8.360 nan 0.000 0.397 308 A N 1.529 124.233 122.820 -0.193 0.000 2.601 308 A HA 0.557 4.876 4.320 -0.001 0.000 0.291 308 A C -0.757 176.771 177.584 -0.094 0.000 1.075 308 A CA -0.704 51.205 52.037 -0.213 0.000 0.671 308 A CB 1.211 20.103 19.000 -0.180 0.000 1.277 308 A HN 0.397 nan 8.150 nan 0.000 0.417 309 S N 0.752 116.432 115.700 -0.033 0.000 2.584 309 S HA 0.354 4.823 4.470 -0.001 0.000 0.273 309 S C 0.158 174.763 174.600 0.008 0.000 1.311 309 S CA -0.442 57.784 58.200 0.043 0.000 1.034 309 S CB 0.645 63.964 63.200 0.200 0.000 0.939 309 S HN 0.556 nan 8.310 nan 0.000 0.513 310 K N 1.216 121.616 120.400 -0.001 0.000 2.440 310 K HA 0.240 4.560 4.320 -0.001 0.000 0.270 310 K C 0.035 176.610 176.600 -0.042 0.000 0.980 310 K CA -0.239 56.026 56.287 -0.036 0.000 0.953 310 K CB 0.243 32.723 32.500 -0.034 0.000 0.925 310 K HN 0.447 nan 8.250 nan 0.000 0.497 311 V N 0.041 119.893 119.914 -0.103 0.000 2.864 311 V HA 0.564 4.684 4.120 -0.001 0.000 0.314 311 V C -0.715 175.306 176.094 -0.122 0.000 1.073 311 V CA -1.137 61.092 62.300 -0.119 0.000 0.956 311 V CB 1.343 33.054 31.823 -0.187 0.000 1.023 311 V HN 0.558 nan 8.190 nan 0.000 0.435 312 L N 2.752 123.914 121.223 -0.102 0.000 2.344 312 L HA 0.589 4.928 4.340 -0.001 0.000 0.272 312 L C 0.051 176.862 176.870 -0.098 0.000 1.035 312 L CA -0.763 54.025 54.840 -0.088 0.000 0.807 312 L CB 1.609 43.629 42.059 -0.065 0.000 1.237 312 L HN 0.990 nan 8.230 nan 0.000 0.442 313 D N 0.834 121.184 120.400 -0.083 0.000 2.447 313 D HA 0.120 4.759 4.640 -0.001 0.000 0.265 313 D C 0.860 177.129 176.300 -0.052 0.000 1.250 313 D CA -0.406 53.550 54.000 -0.073 0.000 1.046 313 D CB 0.697 41.459 40.800 -0.064 0.000 1.095 313 D HN 0.364 nan 8.370 nan 0.000 0.555 314 L N -0.772 120.429 121.223 -0.036 0.000 2.465 314 L HA -0.025 4.315 4.340 -0.001 0.000 0.224 314 L C 0.886 177.767 176.870 0.018 0.000 1.145 314 L CA 0.796 55.630 54.840 -0.010 0.000 0.834 314 L CB -0.327 41.740 42.059 0.012 0.000 0.944 314 L HN 0.348 nan 8.230 nan 0.000 0.451 315 D N -0.004 120.398 120.400 0.004 0.000 2.339 315 D HA 0.078 4.717 4.640 -0.001 0.000 0.217 315 D C 1.614 177.915 176.300 0.002 0.000 1.050 315 D CA 0.931 54.936 54.000 0.009 0.000 0.856 315 D CB 0.708 41.509 40.800 0.002 0.000 0.922 315 D HN 0.331 nan 8.370 nan 0.000 0.518 316 G N 1.200 109.994 108.800 -0.009 0.000 2.143 316 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.249 316 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.249 316 G C 0.190 175.077 174.900 -0.023 0.000 0.981 316 G CA -0.351 44.741 45.100 -0.014 0.000 0.665 316 G HN 0.201 nan 8.290 nan 0.000 0.528 317 N N -0.050 118.633 118.700 -0.029 0.000 2.509 317 N HA 0.463 5.202 4.740 -0.001 0.000 0.287 317 N C 0.553 176.034 175.510 -0.050 0.000 1.121 317 N CA -0.357 52.673 53.050 -0.035 0.000 0.977 317 N CB 1.874 40.342 38.487 -0.032 0.000 1.167 317 N HN 0.052 nan 8.380 nan 0.000 0.476 318 V N 2.329 122.213 119.914 -0.051 0.000 2.585 318 V HA -0.049 4.071 4.120 -0.001 0.000 0.296 318 V C 0.877 176.922 176.094 -0.082 0.000 1.035 318 V CA -0.093 62.167 62.300 -0.066 0.000 1.084 318 V CB 0.371 32.159 31.823 -0.058 0.000 0.953 318 V HN 0.454 nan 8.190 nan 0.000 0.483 319 Q N 3.473 123.206 119.800 -0.112 0.000 2.337 319 Q HA 0.100 4.439 4.340 -0.001 0.000 0.270 319 Q C 0.462 176.390 176.000 -0.120 0.000 1.002 319 Q CA 0.019 55.742 55.803 -0.133 0.000 0.888 319 Q CB 0.784 29.401 28.738 -0.202 0.000 1.222 319 Q HN 0.959 nan 8.270 nan 0.000 0.400 320 E N 1.695 121.833 120.200 -0.102 0.000 2.415 320 E HA 0.103 4.452 4.350 -0.001 0.000 0.262 320 E C -0.461 176.078 176.600 -0.101 0.000 1.038 320 E CA -0.310 56.038 56.400 -0.087 0.000 0.921 320 E CB 0.543 30.201 29.700 -0.070 0.000 0.950 320 E HN 0.283 nan 8.360 nan 0.000 0.438 321 I N 3.759 124.280 120.570 -0.083 0.000 2.325 321 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 321 I C 0.107 176.186 176.117 -0.064 0.000 1.019 321 I CA -0.690 60.562 61.300 -0.080 0.000 1.302 321 I CB 0.273 38.234 38.000 -0.064 0.000 1.401 321 I HN 0.609 nan 8.210 nan 0.000 0.485 322 I N 6.728 127.258 120.570 -0.066 0.000 2.331 322 I HA 0.245 4.414 4.170 -0.001 0.000 0.292 322 I C 0.245 176.341 176.117 -0.035 0.000 0.998 322 I CA -0.498 60.772 61.300 -0.050 0.000 1.267 322 I CB 0.991 38.959 38.000 -0.054 0.000 1.386 322 I HN 0.255 nan 8.210 nan 0.000 0.476 323 L N 6.264 127.471 121.223 -0.026 0.000 2.416 323 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 323 L C 0.801 177.664 176.870 -0.012 0.000 1.161 323 L CA -0.282 54.549 54.840 -0.016 0.000 0.845 323 L CB 0.322 42.373 42.059 -0.012 0.000 1.119 323 L HN 0.616 nan 8.230 nan 0.000 0.464 324 R N 1.208 121.705 120.500 -0.004 0.000 2.489 324 R HA 0.045 4.385 4.340 -0.001 0.000 0.287 324 R C 0.832 177.129 176.300 -0.005 0.000 1.053 324 R CA 0.439 56.536 56.100 -0.004 0.000 1.036 324 R CB 0.792 31.095 30.300 0.005 0.000 0.966 324 R HN 0.838 nan 8.270 nan 0.000 0.432 325 T N -0.860 113.688 114.554 -0.011 0.000 2.990 325 T HA 0.088 4.438 4.350 -0.001 0.000 0.249 325 T C 0.304 174.996 174.700 -0.013 0.000 1.039 325 T CA -0.327 61.768 62.100 -0.009 0.000 1.036 325 T CB 0.188 69.049 68.868 -0.011 0.000 0.994 325 T HN 0.468 nan 8.240 nan 0.000 0.489 326 D N 2.815 123.196 120.400 -0.032 0.000 2.362 326 D HA 0.192 4.831 4.640 -0.001 0.000 0.238 326 D C -0.059 176.221 176.300 -0.033 0.000 1.212 326 D CA 0.020 53.985 54.000 -0.059 0.000 0.902 326 D CB 0.232 40.959 40.800 -0.123 0.000 1.180 326 D HN 0.249 nan 8.370 nan 0.000 0.445 327 D N -0.413 119.970 120.400 -0.028 0.000 2.449 327 D HA 0.006 4.645 4.640 -0.001 0.000 0.236 327 D C 0.115 176.507 176.300 0.153 0.000 1.149 327 D CA 0.337 54.386 54.000 0.081 0.000 0.878 327 D CB 0.407 41.312 40.800 0.174 0.000 1.198 327 D HN 0.056 nan 8.370 nan 0.000 0.446 328 S N 0.879 116.668 115.700 0.149 0.000 2.475 328 S HA 0.047 4.516 4.470 -0.001 0.000 0.281 328 S C 1.116 175.760 174.600 0.073 0.000 1.198 328 S CA -0.611 57.654 58.200 0.108 0.000 1.063 328 S CB 1.018 64.237 63.200 0.033 0.000 0.972 328 S HN 0.442 nan 8.310 nan 0.000 0.486 329 E N 3.816 124.033 120.200 0.028 0.000 2.097 329 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 329 E C 1.782 178.038 176.600 -0.573 0.000 1.000 329 E CA 1.622 57.818 56.400 -0.341 0.000 0.804 329 E CB -0.173 29.342 29.700 -0.309 0.000 0.740 329 E HN 0.858 nan 8.360 nan 0.000 0.454 330 L N 0.867 121.646 121.223 -0.741 0.000 1.989 330 L HA -0.241 4.098 4.340 -0.001 0.000 0.211 330 L C 2.338 179.090 176.870 -0.197 0.000 1.071 330 L CA 1.744 56.242 54.840 -0.569 0.000 0.749 330 L CB -0.246 41.648 42.059 -0.275 0.000 0.890 330 L HN 0.145 nan 8.230 nan 0.000 0.431 331 E N -0.232 119.907 120.200 -0.101 0.000 2.077 331 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 331 E C 2.177 178.790 176.600 0.021 0.000 0.989 331 E CA 1.815 58.211 56.400 -0.007 0.000 0.800 331 E CB -0.548 29.168 29.700 0.027 0.000 0.746 331 E HN 0.657 nan 8.360 nan 0.000 0.452 332 V N -0.605 119.308 119.914 -0.003 0.000 3.041 332 V HA -0.030 4.090 4.120 -0.001 0.000 0.260 332 V C 2.002 178.149 176.094 0.089 0.000 1.105 332 V CA 1.842 64.186 62.300 0.073 0.000 1.125 332 V CB -0.586 31.274 31.823 0.061 0.000 0.730 332 V HN 0.266 nan 8.190 nan 0.000 0.479 333 T N -0.802 113.732 114.554 -0.033 0.000 3.056 333 T HA 0.270 4.619 4.350 -0.001 0.000 0.243 333 T C 1.556 176.268 174.700 0.020 0.000 0.995 333 T CA 0.994 63.084 62.100 -0.016 0.000 1.091 333 T CB 0.065 68.856 68.868 -0.129 0.000 0.990 333 T HN 0.684 nan 8.240 nan 0.000 0.464 334 I N -1.137 119.441 120.570 0.012 0.000 4.338 334 I HA 0.584 4.753 4.170 -0.001 0.000 0.329 334 I C 1.005 177.159 176.117 0.063 0.000 1.378 334 I CA -0.893 60.433 61.300 0.044 0.000 1.170 334 I CB 0.092 38.127 38.000 0.059 0.000 1.206 334 I HN 0.206 nan 8.210 nan 0.000 0.432 335 G N 0.963 109.796 108.800 0.055 0.000 2.683 335 G HA2 0.380 4.339 3.960 -0.001 0.000 0.260 335 G HA3 0.380 4.339 3.960 -0.001 0.000 0.260 335 G C 1.011 175.963 174.900 0.086 0.000 1.238 335 G CA 0.174 45.313 45.100 0.065 0.000 0.934 335 G HN 0.320 nan 8.290 nan 0.000 0.534 336 A N -0.917 121.952 122.820 0.082 0.000 2.019 336 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 336 A C 1.549 179.197 177.584 0.107 0.000 1.164 336 A CA 1.779 53.869 52.037 0.090 0.000 0.644 336 A CB -0.033 19.011 19.000 0.073 0.000 0.805 336 A HN 0.481 nan 8.150 nan 0.000 0.449 337 D N -0.581 119.883 120.400 0.107 0.000 2.424 337 D HA 0.217 4.857 4.640 -0.001 0.000 0.220 337 D C 0.860 177.255 176.300 0.159 0.000 1.150 337 D CA 0.441 54.514 54.000 0.123 0.000 0.831 337 D CB 0.255 41.114 40.800 0.098 0.000 0.981 337 D HN 0.366 nan 8.370 nan 0.000 0.500 338 G N 0.352 109.252 108.800 0.166 0.000 2.588 338 G HA2 0.443 4.402 3.960 -0.001 0.000 0.281 338 G HA3 0.443 4.402 3.960 -0.001 0.000 0.281 338 G C -1.009 174.068 174.900 0.294 0.000 1.236 338 G CA -0.279 44.943 45.100 0.203 0.000 0.969 338 G HN 0.081 nan 8.290 nan 0.000 0.504 339 F N 0.174 120.201 119.950 0.129 0.000 2.650 339 F HA 0.569 5.096 4.527 -0.001 0.000 0.310 339 F C -0.341 175.560 175.800 0.168 0.000 1.112 339 F CA -0.734 57.302 58.000 0.060 0.000 0.986 339 F CB 1.969 40.937 39.000 -0.053 0.000 1.285 339 F HN 0.785 nan 8.300 nan 0.000 0.440 340 S N 4.598 119.839 115.700 -0.766 0.000 2.556 340 S HA 0.870 5.339 4.470 -0.001 0.000 0.271 340 S C -1.327 172.799 174.600 -0.790 0.000 1.135 340 S CA -0.713 57.143 58.200 -0.573 0.000 0.858 340 S CB 1.909 64.985 63.200 -0.207 0.000 1.114 340 S HN 0.963 nan 8.310 nan 0.000 0.468 341 F N -0.944 118.766 119.950 -0.399 0.000 2.579 341 F HA 0.818 5.344 4.527 -0.000 0.000 0.324 341 F C 0.828 176.590 175.800 -0.063 0.000 1.058 341 F CA -0.946 56.898 58.000 -0.260 0.000 0.944 341 F CB 1.120 40.080 39.000 -0.067 0.000 1.245 341 F HN 0.490 nan 8.300 nan 0.000 0.477 342 T N -0.340 114.326 114.554 0.187 0.000 2.953 342 T HA 0.221 4.571 4.350 -0.001 0.000 0.247 342 T C 0.467 175.347 174.700 0.300 0.000 1.029 342 T CA 0.582 62.773 62.100 0.151 0.000 1.144 342 T CB -0.107 68.797 68.868 0.060 0.000 0.870 342 T HN 0.450 nan 8.240 nan 0.000 0.446 343 R N 1.073 121.750 120.500 0.293 0.000 2.480 343 R HA 0.681 5.021 4.340 -0.001 0.000 0.306 343 R C -0.708 175.604 176.300 0.020 0.000 0.958 343 R CA -0.576 55.639 56.100 0.190 0.000 0.861 343 R CB 1.522 31.864 30.300 0.069 0.000 1.171 343 R HN 0.257 nan 8.270 nan 0.000 0.445 344 A N 1.557 124.235 122.820 -0.238 0.000 2.546 344 A HA 0.372 4.691 4.320 -0.001 0.000 0.243 344 A C 1.343 178.735 177.584 -0.320 0.000 1.063 344 A CA 1.002 52.602 52.037 -0.728 0.000 0.757 344 A CB -0.356 18.304 19.000 -0.566 0.000 0.991 344 A HN 1.011 nan 8.150 nan 0.000 0.503 345 G N 1.452 110.078 108.800 -0.289 0.000 2.162 345 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.260 345 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.260 345 G C -0.022 174.847 174.900 -0.050 0.000 0.976 345 G CA 0.601 45.626 45.100 -0.126 0.000 0.655 345 G HN 1.084 nan 8.290 nan 0.000 0.533 346 D N -0.211 120.173 120.400 -0.027 0.000 2.344 346 D HA 0.513 5.153 4.640 -0.001 0.000 0.239 346 D C 1.212 177.548 176.300 0.059 0.000 1.064 346 D CA -0.545 53.463 54.000 0.013 0.000 0.829 346 D CB 1.411 42.216 40.800 0.009 0.000 1.129 346 D HN 0.084 nan 8.370 nan 0.000 0.506 347 E N 2.624 122.865 120.200 0.069 0.000 2.150 347 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 347 E C -0.323 176.309 176.600 0.053 0.000 0.985 347 E CA 0.846 57.315 56.400 0.115 0.000 0.814 347 E CB 0.013 29.774 29.700 0.103 0.000 0.752 347 E HN 0.402 nan 8.360 nan 0.000 0.466 348 D N -0.114 120.294 120.400 0.014 0.000 2.417 348 D HA 0.286 4.925 4.640 -0.001 0.000 0.250 348 D C 0.793 177.052 176.300 -0.069 0.000 1.166 348 D CA 1.329 55.314 54.000 -0.025 0.000 0.881 348 D CB 0.747 41.539 40.800 -0.014 0.000 1.164 348 D HN 0.380 nan 8.370 nan 0.000 0.467 349 G N 1.817 110.523 108.800 -0.157 0.000 2.148 349 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 349 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 349 G C 0.396 174.982 174.900 -0.523 0.000 0.981 349 G CA 0.318 45.257 45.100 -0.268 0.000 0.670 349 G HN 0.488 nan 8.290 nan 0.000 0.528 350 S N -0.864 114.541 115.700 -0.491 0.000 2.651 350 S HA 0.811 5.281 4.470 -0.001 0.000 0.291 350 S C -0.779 173.319 174.600 -0.837 0.000 1.141 350 S CA -0.397 57.449 58.200 -0.591 0.000 1.027 350 S CB 1.175 64.260 63.200 -0.191 0.000 1.043 350 S HN 0.340 nan 8.310 nan 0.000 0.530 351 Y N 0.701 120.786 120.300 -0.358 0.000 2.373 351 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 351 Y C 0.113 175.863 175.900 -0.250 0.000 0.979 351 Y CA -0.727 57.264 58.100 -0.181 0.000 1.080 351 Y CB 1.181 39.554 38.460 -0.145 0.000 1.190 351 Y HN 0.608 nan 8.280 nan 0.000 0.446 352 H N 1.823 121.027 119.070 0.224 0.000 2.587 352 H HA 0.366 4.921 4.556 -0.001 0.000 0.325 352 H C 0.761 176.203 175.328 0.189 0.000 1.012 352 H CA -0.288 55.916 56.048 0.259 0.000 1.213 352 H CB 1.773 31.675 29.762 0.232 0.000 1.431 352 H HN 1.002 nan 8.280 nan 0.000 0.492 353 G N 3.683 112.641 108.800 0.263 0.000 2.249 353 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.273 353 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.273 353 G C 0.023 175.014 174.900 0.151 0.000 1.036 353 G CA 0.884 46.095 45.100 0.186 0.000 0.824 353 G HN 0.777 nan 8.290 nan 0.000 0.504 354 Q N -2.311 117.577 119.800 0.146 0.000 2.630 354 Q HA 0.795 5.134 4.340 -0.001 0.000 0.295 354 Q C -0.243 175.789 176.000 0.052 0.000 0.944 354 Q CA -0.624 55.246 55.803 0.110 0.000 0.766 354 Q CB 0.729 29.544 28.738 0.128 0.000 1.471 354 Q HN 1.279 nan 8.270 nan 0.000 0.416 355 A N 1.042 123.870 122.820 0.013 0.000 2.246 355 A HA 0.673 4.993 4.320 -0.001 0.000 0.291 355 A C 0.239 177.614 177.584 -0.349 0.000 1.103 355 A CA 0.034 52.018 52.037 -0.089 0.000 0.844 355 A CB 0.520 19.530 19.000 0.017 0.000 1.136 355 A HN 0.848 nan 8.150 nan 0.000 0.500 356 S N -0.119 115.230 115.700 -0.585 0.000 2.608 356 S HA 0.355 4.824 4.470 -0.001 0.000 0.261 356 S C 0.086 174.459 174.600 -0.378 0.000 1.314 356 S CA 0.183 57.771 58.200 -1.020 0.000 0.992 356 S CB 0.354 63.119 63.200 -0.726 0.000 0.935 356 S HN 0.761 nan 8.310 nan 0.000 0.564 357 K N -0.466 119.764 120.400 -0.283 0.000 3.407 357 K HA -0.190 4.130 4.320 -0.001 0.000 0.312 357 K C 0.924 177.308 176.600 -0.361 0.000 1.302 357 K CA 1.209 57.405 56.287 -0.151 0.000 0.931 357 K CB -2.366 30.127 32.500 -0.013 0.000 1.257 357 K HN 1.940 nan 8.250 nan 0.000 0.454 358 G N -0.560 108.057 108.800 -0.305 0.000 2.163 358 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.213 358 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.213 358 G C -0.107 174.546 174.900 -0.413 0.000 0.991 358 G CA 0.026 44.919 45.100 -0.346 0.000 0.653 358 G HN 0.138 nan 8.290 nan 0.000 0.518 359 F N 0.658 120.591 119.950 -0.028 0.000 2.432 359 F HA 0.789 5.316 4.527 -0.000 0.000 0.329 359 F C 0.733 176.527 175.800 -0.009 0.000 1.076 359 F CA -0.726 57.263 58.000 -0.017 0.000 1.018 359 F CB 1.544 40.527 39.000 -0.027 0.000 1.201 359 F HN -0.083 nan 8.300 nan 0.000 0.489 360 K N 0.922 121.463 120.400 0.235 0.000 2.352 360 K HA 0.616 4.935 4.320 -0.001 0.000 0.240 360 K C -1.116 175.555 176.600 0.118 0.000 1.017 360 K CA -1.001 55.371 56.287 0.141 0.000 0.851 360 K CB 1.853 34.420 32.500 0.111 0.000 1.261 360 K HN 0.434 nan 8.250 nan 0.000 0.451 361 L N 1.705 122.980 121.223 0.088 0.000 2.499 361 L HA 0.099 4.439 4.340 -0.001 0.000 0.273 361 L C 1.029 177.933 176.870 0.057 0.000 1.195 361 L CA -0.077 54.803 54.840 0.067 0.000 0.882 361 L CB 0.165 42.265 42.059 0.068 0.000 1.133 361 L HN 0.727 nan 8.230 nan 0.000 0.483 362 G N 0.000 108.823 108.800 0.038 0.000 5.446 362 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.118 45.100 0.030 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925