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 3bza_1_A DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE 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 -0.016 0.000 1.382 4 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 5 I N 5.452 126.018 120.570 -0.006 0.000 2.352 5 I HA 0.283 4.453 4.170 -0.001 0.000 0.290 5 I C -1.891 174.222 176.117 -0.007 0.000 1.036 5 I CA -1.736 59.553 61.300 -0.018 0.000 1.336 5 I CB 0.829 38.821 38.000 -0.014 0.000 1.407 5 I HN 0.252 nan 8.210 nan 0.000 0.497 6 P HA 0.052 nan 4.420 nan 0.000 0.274 6 P C -0.921 176.345 177.300 -0.057 0.000 1.231 6 P CA -0.616 62.458 63.100 -0.042 0.000 0.790 6 P CB 0.799 32.463 31.700 -0.060 0.000 0.951 7 K N 3.097 123.470 120.400 -0.045 0.000 2.316 7 K HA 0.297 4.617 4.320 -0.001 0.000 0.289 7 K C -2.129 174.401 176.600 -0.116 0.000 1.070 7 K CA -1.697 54.560 56.287 -0.051 0.000 0.928 7 K CB -0.383 32.114 32.500 -0.006 0.000 1.039 7 K HN 0.274 nan 8.250 nan 0.000 0.480 8 P HA -0.080 nan 4.420 nan 0.000 0.268 8 P C 0.506 177.723 177.300 -0.139 0.000 1.208 8 P CA -0.475 62.447 63.100 -0.297 0.000 0.777 8 P CB 0.804 32.084 31.700 -0.700 0.000 0.875 9 V N 0.832 120.684 119.914 -0.103 0.000 2.453 9 V HA -0.106 4.014 4.120 -0.001 0.000 0.247 9 V C 1.227 177.309 176.094 -0.019 0.000 1.048 9 V CA 1.606 63.878 62.300 -0.046 0.000 1.049 9 V CB -1.205 30.595 31.823 -0.039 0.000 0.672 9 V HN 0.682 nan 8.190 nan 0.000 0.457 10 A N 2.507 125.310 122.820 -0.029 0.000 2.540 10 A HA 0.295 4.614 4.320 -0.001 0.000 0.239 10 A C -1.878 175.792 177.584 0.143 0.000 1.061 10 A CA -0.639 51.420 52.037 0.036 0.000 0.758 10 A CB -0.573 18.446 19.000 0.031 0.000 0.991 10 A HN 0.339 nan 8.150 nan 0.000 0.502 11 P HA 0.303 nan 4.420 nan 0.000 0.271 11 P C -0.127 177.212 177.300 0.065 0.000 1.218 11 P CA 0.066 63.217 63.100 0.086 0.000 0.780 11 P CB 0.800 32.508 31.700 0.013 0.000 0.901 12 A N 4.980 127.732 122.820 -0.113 0.000 2.445 12 A HA 0.404 4.723 4.320 -0.001 0.000 0.242 12 A C -1.875 175.489 177.584 -0.366 0.000 1.075 12 A CA -1.197 50.502 52.037 -0.563 0.000 0.777 12 A CB -1.176 17.493 19.000 -0.552 0.000 1.013 12 A HN 0.456 nan 8.150 nan 0.000 0.493 13 P HA 0.067 nan 4.420 nan 0.000 0.271 13 P C -0.837 176.319 177.300 -0.240 0.000 1.216 13 P CA -0.169 62.764 63.100 -0.277 0.000 0.776 13 P CB 0.590 32.087 31.700 -0.338 0.000 0.881 14 D N 3.010 123.317 120.400 -0.155 0.000 2.359 14 D HA 0.141 4.781 4.640 -0.001 0.000 0.250 14 D C -0.119 176.113 176.300 -0.113 0.000 1.264 14 D CA -0.109 53.808 54.000 -0.138 0.000 0.911 14 D CB -0.548 40.197 40.800 -0.092 0.000 1.056 14 D HN 0.208 nan 8.370 nan 0.000 0.499 15 I N 4.989 125.454 120.570 -0.175 0.000 2.371 15 I HA 0.038 4.208 4.170 -0.001 0.000 0.290 15 I C 1.654 177.686 176.117 -0.142 0.000 1.028 15 I CA -0.596 60.621 61.300 -0.137 0.000 1.345 15 I CB 1.519 39.359 38.000 -0.267 0.000 1.407 15 I HN 0.315 nan 8.210 nan 0.000 0.501 16 L N 6.137 127.327 121.223 -0.055 0.000 2.049 16 L HA 0.096 4.435 4.340 -0.001 0.000 0.203 16 L C 0.663 177.517 176.870 -0.027 0.000 1.074 16 L CA 0.932 55.753 54.840 -0.032 0.000 0.749 16 L CB -0.174 41.885 42.059 0.001 0.000 0.907 16 L HN 0.712 nan 8.230 nan 0.000 0.439 17 R N -1.800 118.708 120.500 0.014 0.000 3.033 17 R HA 0.240 4.580 4.340 -0.001 0.000 0.284 17 R C -0.818 175.552 176.300 0.116 0.000 0.997 17 R CA -0.835 55.292 56.100 0.044 0.000 0.851 17 R CB 0.026 30.322 30.300 -0.007 0.000 1.297 17 R HN 0.052 nan 8.270 nan 0.000 0.518 18 C N 0.074 119.385 119.300 0.018 0.000 2.657 18 C HA 0.702 5.162 4.460 -0.001 0.000 0.420 18 C C 1.312 176.149 174.990 -0.256 0.000 1.323 18 C CA 0.344 59.156 59.018 -0.342 0.000 1.894 18 C CB 0.179 27.325 27.740 -0.990 0.000 2.681 18 C HN 0.945 nan 8.230 nan 0.000 0.613 19 A N 2.493 125.214 122.820 -0.165 0.000 1.964 19 A HA 0.600 4.919 4.320 -0.001 0.000 0.198 19 A C 0.257 177.957 177.584 0.193 0.000 1.599 19 A CA 0.651 52.718 52.037 0.049 0.000 0.968 19 A CB 0.085 19.240 19.000 0.258 0.000 1.029 19 A HN 1.672 nan 8.150 nan 0.000 0.508 20 Y N -3.259 117.105 120.300 0.106 0.000 2.677 20 Y HA 0.726 5.276 4.550 -0.001 0.000 0.334 20 Y C -0.840 175.120 175.900 0.101 0.000 1.196 20 Y CA -1.187 56.990 58.100 0.129 0.000 1.059 20 Y CB 0.544 39.121 38.460 0.195 0.000 1.315 20 Y HN 0.419 nan 8.280 nan 0.000 0.455 21 A N 1.568 124.488 122.820 0.167 0.000 2.374 21 A HA 0.633 4.953 4.320 -0.001 0.000 0.317 21 A C -1.299 176.321 177.584 0.059 0.000 1.094 21 A CA -0.778 51.185 52.037 -0.124 0.000 0.765 21 A CB 1.612 20.515 19.000 -0.162 0.000 1.268 21 A HN 0.797 nan 8.150 nan 0.000 0.438 22 E N 2.291 122.452 120.200 -0.065 0.000 2.113 22 E HA 0.547 4.897 4.350 -0.001 0.000 0.273 22 E C -1.523 174.983 176.600 -0.156 0.000 0.924 22 E CA -0.316 56.048 56.400 -0.060 0.000 0.764 22 E CB 0.646 30.343 29.700 -0.005 0.000 1.104 22 E HN 0.613 nan 8.360 nan 0.000 0.406 23 L N 4.615 125.728 121.223 -0.184 0.000 2.307 23 L HA 0.409 4.748 4.340 -0.001 0.000 0.284 23 L C -0.437 176.359 176.870 -0.124 0.000 1.023 23 L CA -1.190 53.510 54.840 -0.234 0.000 0.810 23 L CB 1.815 43.660 42.059 -0.357 0.000 1.231 23 L HN 0.361 nan 8.230 nan 0.000 0.423 24 V N 4.155 124.036 119.914 -0.055 0.000 2.488 24 V HA 0.272 4.391 4.120 -0.001 0.000 0.277 24 V C 0.228 176.394 176.094 0.120 0.000 1.046 24 V CA -0.428 61.880 62.300 0.014 0.000 0.986 24 V CB 1.409 33.238 31.823 0.011 0.000 0.989 24 V HN 0.547 nan 8.190 nan 0.000 0.475 25 V N 1.941 121.900 119.914 0.074 0.000 2.914 25 V HA 0.647 4.766 4.120 -0.001 0.000 0.314 25 V C 0.696 176.810 176.094 0.034 0.000 1.084 25 V CA 0.154 62.507 62.300 0.088 0.000 0.963 25 V CB 1.687 33.570 31.823 0.100 0.000 1.025 25 V HN 0.830 nan 8.190 nan 0.000 0.432 26 T N -2.194 112.367 114.554 0.012 0.000 3.044 26 T HA 0.146 4.495 4.350 -0.001 0.000 0.255 26 T C 0.411 175.110 174.700 -0.001 0.000 1.073 26 T CA 1.126 63.224 62.100 -0.004 0.000 1.125 26 T CB -0.051 68.803 68.868 -0.024 0.000 0.908 26 T HN 0.820 nan 8.240 nan 0.000 0.480 27 D N 0.366 120.769 120.400 0.005 0.000 2.421 27 D HA 0.259 4.899 4.640 -0.001 0.000 0.254 27 D C 0.625 176.941 176.300 0.026 0.000 1.238 27 D CA -0.617 53.388 54.000 0.009 0.000 0.919 27 D CB 1.620 42.420 40.800 0.001 0.000 1.152 27 D HN 0.020 nan 8.370 nan 0.000 0.552 28 L N 4.397 125.634 121.223 0.024 0.000 2.046 28 L HA -0.038 4.302 4.340 -0.001 0.000 0.208 28 L C 2.194 179.090 176.870 0.043 0.000 1.077 28 L CA 2.322 57.181 54.840 0.032 0.000 0.747 28 L CB -0.404 41.666 42.059 0.018 0.000 0.896 28 L HN 0.529 nan 8.230 nan 0.000 0.432 29 A N -0.832 122.006 122.820 0.031 0.000 1.902 29 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 29 A C 2.303 179.914 177.584 0.046 0.000 1.181 29 A CA 1.860 53.916 52.037 0.032 0.000 0.623 29 A CB -0.454 18.558 19.000 0.018 0.000 0.818 29 A HN 0.474 nan 8.150 nan 0.000 0.443 30 K N -0.094 120.331 120.400 0.043 0.000 2.097 30 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 30 K C 2.295 178.949 176.600 0.091 0.000 1.050 30 K CA 1.404 57.720 56.287 0.048 0.000 0.938 30 K CB -0.228 32.283 32.500 0.019 0.000 0.718 30 K HN 0.429 nan 8.250 nan 0.000 0.442 31 S N 1.136 116.907 115.700 0.118 0.000 2.368 31 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 31 S C 1.928 176.719 174.600 0.318 0.000 1.029 31 S CA 0.943 59.288 58.200 0.242 0.000 0.988 31 S CB -0.153 63.195 63.200 0.248 0.000 0.838 31 S HN 0.297 nan 8.310 nan 0.000 0.462 32 R N 1.547 122.158 120.500 0.185 0.000 2.083 32 R HA -0.098 4.242 4.340 -0.001 0.000 0.237 32 R C 1.973 178.345 176.300 0.120 0.000 1.137 32 R CA 1.801 57.986 56.100 0.143 0.000 0.951 32 R CB -0.453 29.889 30.300 0.069 0.000 0.851 32 R HN 0.511 nan 8.270 nan 0.000 0.434 33 N N -0.661 118.096 118.700 0.095 0.000 2.094 33 N HA -0.229 4.511 4.740 -0.001 0.000 0.191 33 N C 1.675 177.219 175.510 0.056 0.000 1.023 33 N CA 1.479 54.564 53.050 0.059 0.000 0.857 33 N CB -0.238 38.282 38.487 0.056 0.000 1.013 33 N HN 0.145 nan 8.380 nan 0.000 0.426 34 F N 0.735 120.641 119.950 -0.072 0.000 2.084 34 F HA -0.145 4.382 4.527 -0.001 0.000 0.296 34 F C 1.726 177.381 175.800 -0.241 0.000 1.111 34 F CA 1.365 59.245 58.000 -0.200 0.000 1.224 34 F CB -0.320 38.484 39.000 -0.327 0.000 0.991 34 F HN 0.001 nan 8.300 nan 0.000 0.471 35 Y N -0.971 119.370 120.300 0.069 0.000 2.337 35 Y HA -0.051 4.498 4.550 -0.001 0.000 0.293 35 Y C 2.201 177.998 175.900 -0.170 0.000 1.123 35 Y CA 1.239 59.297 58.100 -0.071 0.000 1.201 35 Y CB -0.528 37.957 38.460 0.041 0.000 1.011 35 Y HN -0.090 nan 8.280 nan 0.000 0.545 36 V N -0.826 119.099 119.914 0.018 0.000 2.490 36 V HA -0.117 4.002 4.120 -0.001 0.000 0.238 36 V C 1.598 177.620 176.094 -0.119 0.000 1.056 36 V CA 1.489 63.750 62.300 -0.065 0.000 1.075 36 V CB -0.343 31.463 31.823 -0.028 0.000 0.746 36 V HN 0.196 nan 8.190 nan 0.000 0.479 37 D N 0.432 120.777 120.400 -0.093 0.000 2.123 37 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 37 D C 2.128 178.338 176.300 -0.151 0.000 0.976 37 D CA 1.264 55.204 54.000 -0.101 0.000 0.831 37 D CB -0.056 40.709 40.800 -0.059 0.000 0.974 37 D HN 0.290 nan 8.370 nan 0.000 0.469 38 V N 0.962 120.746 119.914 -0.216 0.000 2.302 38 V HA -0.091 4.029 4.120 -0.001 0.000 0.243 38 V C 2.500 178.389 176.094 -0.341 0.000 1.036 38 V CA 0.958 63.084 62.300 -0.290 0.000 1.020 38 V CB -0.270 31.313 31.823 -0.401 0.000 0.657 38 V HN 0.137 nan 8.190 nan 0.000 0.453 39 L N 0.163 121.128 121.223 -0.429 0.000 2.446 39 L HA 0.272 4.611 4.340 -0.001 0.000 0.219 39 L C 1.827 178.512 176.870 -0.310 0.000 1.116 39 L CA 0.945 55.547 54.840 -0.397 0.000 0.844 39 L CB -0.492 41.278 42.059 -0.482 0.000 0.970 39 L HN 0.617 nan 8.230 nan 0.000 0.457 40 G N 0.948 109.579 108.800 -0.280 0.000 2.153 40 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 40 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 40 G C 0.328 174.969 174.900 -0.432 0.000 0.994 40 G CA -0.045 44.868 45.100 -0.312 0.000 0.698 40 G HN 0.227 nan 8.290 nan 0.000 0.521 41 L N 0.821 121.846 121.223 -0.330 0.000 2.492 41 L HA 0.244 4.583 4.340 -0.001 0.000 0.280 41 L C 1.037 177.696 176.870 -0.352 0.000 1.240 41 L CA -0.249 54.416 54.840 -0.291 0.000 0.831 41 L CB 0.309 42.260 42.059 -0.180 0.000 1.100 41 L HN 0.221 nan 8.230 nan 0.000 0.505 42 H N 1.323 120.391 119.070 -0.002 0.000 2.467 42 H HA 0.246 4.802 4.556 -0.001 0.000 0.326 42 H C -0.612 174.722 175.328 0.010 0.000 1.094 42 H CA -0.724 55.335 56.048 0.017 0.000 1.253 42 H CB 1.663 31.451 29.762 0.043 0.000 1.439 42 H HN 0.209 nan 8.280 nan 0.000 0.479 43 V N 3.347 123.317 119.914 0.094 0.000 2.427 43 V HA -0.042 4.078 4.120 -0.001 0.000 0.268 43 V C 1.033 177.162 176.094 0.058 0.000 1.046 43 V CA 0.226 62.563 62.300 0.061 0.000 0.970 43 V CB 1.141 32.980 31.823 0.026 0.000 1.001 43 V HN 0.841 nan 8.190 nan 0.000 0.476 44 S N 3.452 119.177 115.700 0.041 0.000 2.439 44 S HA 0.150 4.619 4.470 -0.001 0.000 0.224 44 S C -0.101 174.554 174.600 0.091 0.000 1.029 44 S CA 0.553 58.725 58.200 -0.046 0.000 0.946 44 S CB 0.078 63.060 63.200 -0.364 0.000 0.797 44 S HN 0.740 nan 8.310 nan 0.000 0.504 45 Y N 1.037 121.350 120.300 0.022 0.000 2.573 45 Y HA 0.413 4.962 4.550 -0.001 0.000 0.328 45 Y C -1.904 174.080 175.900 0.140 0.000 1.170 45 Y CA -1.097 57.027 58.100 0.040 0.000 1.078 45 Y CB 0.862 39.275 38.460 -0.079 0.000 1.341 45 Y HN 0.180 nan 8.280 nan 0.000 0.459 46 E N 3.041 122.801 120.200 -0.733 0.000 2.392 46 E HA 0.609 4.958 4.350 -0.001 0.000 0.279 46 E C -1.964 174.324 176.600 -0.518 0.000 0.964 46 E CA -0.902 55.284 56.400 -0.358 0.000 0.777 46 E CB 3.060 32.674 29.700 -0.143 0.000 1.249 46 E HN 0.491 nan 8.360 nan 0.000 0.449 47 D N 0.830 121.148 120.400 -0.137 0.000 3.076 47 D HA 0.148 4.788 4.640 -0.001 0.000 0.301 47 D C 0.382 176.680 176.300 -0.003 0.000 1.260 47 D CA -0.486 53.479 54.000 -0.057 0.000 1.027 47 D CB -0.083 40.761 40.800 0.075 0.000 1.370 47 D HN 0.445 nan 8.370 nan 0.000 0.602 48 E N -0.578 119.633 120.200 0.019 0.000 2.274 48 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 48 E C 0.853 177.469 176.600 0.026 0.000 0.996 48 E CA 0.985 57.395 56.400 0.017 0.000 0.840 48 E CB -0.302 29.409 29.700 0.018 0.000 0.772 48 E HN 0.263 nan 8.360 nan 0.000 0.491 49 N N -0.325 118.402 118.700 0.045 0.000 2.407 49 N HA 0.106 4.845 4.740 -0.001 0.000 0.182 49 N C -0.169 175.360 175.510 0.031 0.000 1.079 49 N CA 0.331 53.406 53.050 0.041 0.000 0.882 49 N CB 0.626 39.147 38.487 0.056 0.000 1.106 49 N HN 0.149 nan 8.380 nan 0.000 0.461 50 Q N -0.038 119.797 119.800 0.059 0.000 2.418 50 Q HA 0.543 4.882 4.340 -0.001 0.000 0.282 50 Q C -1.251 174.778 176.000 0.048 0.000 1.044 50 Q CA -0.458 55.353 55.803 0.012 0.000 0.813 50 Q CB 3.012 31.772 28.738 0.038 0.000 1.428 50 Q HN -0.006 nan 8.270 nan 0.000 0.402 51 I N 1.584 122.115 120.570 -0.064 0.000 2.466 51 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 51 I C -1.359 174.693 176.117 -0.108 0.000 1.026 51 I CA -0.728 60.572 61.300 0.001 0.000 1.078 51 I CB 1.296 39.284 38.000 -0.020 0.000 1.249 51 I HN 0.522 nan 8.210 nan 0.000 0.429 52 Y N 6.448 126.739 120.300 -0.015 0.000 2.331 52 Y HA 0.649 5.198 4.550 -0.001 0.000 0.338 52 Y C -0.286 175.595 175.900 -0.031 0.000 0.992 52 Y CA -0.625 57.445 58.100 -0.051 0.000 1.121 52 Y CB 1.431 39.919 38.460 0.047 0.000 1.184 52 Y HN 0.285 nan 8.280 nan 0.000 0.469 53 L N 4.918 126.191 121.223 0.082 0.000 2.370 53 L HA 0.725 5.064 4.340 -0.001 0.000 0.266 53 L C -0.631 176.312 176.870 0.122 0.000 1.002 53 L CA -1.086 53.795 54.840 0.069 0.000 0.818 53 L CB 2.501 44.557 42.059 -0.007 0.000 1.325 53 L HN 0.640 nan 8.230 nan 0.000 0.418 54 R N 0.196 120.769 120.500 0.121 0.000 2.808 54 R HA 0.744 5.083 4.340 -0.001 0.000 0.272 54 R C -0.768 175.649 176.300 0.194 0.000 0.995 54 R CA -0.704 55.484 56.100 0.146 0.000 0.917 54 R CB 1.853 32.197 30.300 0.072 0.000 1.217 54 R HN 0.628 nan 8.270 nan 0.000 0.471 55 S N 0.645 116.473 115.700 0.213 0.000 2.645 55 S HA 0.152 4.622 4.470 -0.001 0.000 0.266 55 S C 0.668 175.423 174.600 0.258 0.000 1.258 55 S CA -0.751 57.600 58.200 0.252 0.000 0.990 55 S CB 0.442 63.818 63.200 0.293 0.000 0.967 55 S HN 0.596 nan 8.310 nan 0.000 0.556 56 F N 1.255 121.271 119.950 0.110 0.000 2.161 56 F HA -0.022 4.505 4.527 -0.001 0.000 0.300 56 F C 2.038 177.859 175.800 0.035 0.000 1.089 56 F CA 1.773 59.786 58.000 0.022 0.000 1.282 56 F CB -0.270 38.793 39.000 0.105 0.000 1.010 56 F HN 0.762 nan 8.300 nan 0.000 0.485 57 E N -0.702 119.571 120.200 0.122 0.000 2.498 57 E HA 0.013 4.362 4.350 -0.001 0.000 0.203 57 E C 0.129 176.751 176.600 0.038 0.000 1.013 57 E CA -0.188 56.242 56.400 0.049 0.000 0.927 57 E CB 0.211 30.006 29.700 0.158 0.000 1.012 57 E HN 0.170 nan 8.360 nan 0.000 0.482 58 E N 0.527 120.752 120.200 0.042 0.000 2.373 58 E HA -0.001 4.349 4.350 -0.001 0.000 0.267 58 E C 0.080 176.697 176.600 0.028 0.000 1.032 58 E CA -0.092 56.322 56.400 0.023 0.000 0.889 58 E CB 0.402 30.102 29.700 0.000 0.000 0.984 58 E HN 0.147 nan 8.360 nan 0.000 0.425 59 F N 4.139 124.012 119.950 -0.128 0.000 2.727 59 F HA 0.316 4.843 4.527 -0.001 0.000 0.302 59 F C 0.568 176.253 175.800 -0.193 0.000 1.107 59 F CA -0.647 57.248 58.000 -0.174 0.000 1.277 59 F CB -0.565 38.288 39.000 -0.246 0.000 1.079 59 F HN 0.375 nan 8.300 nan 0.000 0.594 60 I N -0.584 119.431 120.570 -0.925 0.000 3.138 60 I HA 0.111 4.281 4.170 -0.001 0.000 0.288 60 I C 2.118 178.068 176.117 -0.278 0.000 1.148 60 I CA -0.344 60.580 61.300 -0.626 0.000 1.315 60 I CB 0.263 37.910 38.000 -0.589 0.000 1.426 60 I HN 0.145 nan 8.210 nan 0.000 0.615 61 H N 2.194 121.080 119.070 -0.307 0.000 2.387 61 H HA -0.106 4.450 4.556 -0.001 0.000 0.299 61 H C -0.167 175.120 175.328 -0.068 0.000 1.090 61 H CA 1.943 57.887 56.048 -0.173 0.000 1.332 61 H CB 0.162 29.830 29.762 -0.156 0.000 1.386 61 H HN 0.822 nan 8.280 nan 0.000 0.516 62 H N -2.996 116.038 119.070 -0.060 0.000 3.003 62 H HA 0.161 4.716 4.556 -0.001 0.000 0.327 62 H C -0.701 174.642 175.328 0.026 0.000 1.353 62 H CA -0.605 55.420 56.048 -0.037 0.000 1.142 62 H CB 0.508 30.301 29.762 0.051 0.000 1.864 62 H HN 0.030 nan 8.280 nan 0.000 0.529 63 N N -0.315 118.540 118.700 0.258 0.000 2.227 63 N HA 0.192 4.932 4.740 -0.001 0.000 0.196 63 N C -0.649 175.094 175.510 0.388 0.000 1.142 63 N CA 0.015 53.251 53.050 0.309 0.000 0.887 63 N CB 1.128 39.812 38.487 0.328 0.000 1.022 63 N HN 0.269 nan 8.380 nan 0.000 0.500 64 L N 0.802 122.211 121.223 0.310 0.000 2.543 64 L HA 0.478 4.818 4.340 -0.001 0.000 0.265 64 L C -1.844 174.978 176.870 -0.081 0.000 0.945 64 L CA -0.766 54.169 54.840 0.157 0.000 0.869 64 L CB 1.911 44.049 42.059 0.131 0.000 1.294 64 L HN -0.298 nan 8.230 nan 0.000 0.405 65 V N 5.891 125.685 119.914 -0.199 0.000 2.409 65 V HA 0.493 4.613 4.120 -0.001 0.000 0.291 65 V C -0.215 175.667 176.094 -0.353 0.000 1.020 65 V CA -0.538 61.461 62.300 -0.501 0.000 0.848 65 V CB 1.589 32.984 31.823 -0.714 0.000 0.990 65 V HN 0.592 nan 8.190 nan 0.000 0.430 66 L N 4.364 125.381 121.223 -0.344 0.000 2.264 66 L HA 0.575 4.915 4.340 -0.001 0.000 0.289 66 L C 0.154 176.909 176.870 -0.191 0.000 1.044 66 L CA -0.039 54.665 54.840 -0.227 0.000 0.807 66 L CB 1.387 43.343 42.059 -0.172 0.000 1.192 66 L HN 0.557 nan 8.230 nan 0.000 0.425 67 T N 2.980 117.455 114.554 -0.133 0.000 2.786 67 T HA 0.196 4.546 4.350 -0.001 0.000 0.283 67 T C -0.101 174.577 174.700 -0.037 0.000 0.992 67 T CA -0.638 61.408 62.100 -0.091 0.000 0.954 67 T CB 1.556 70.370 68.868 -0.089 0.000 0.934 67 T HN 0.411 nan 8.240 nan 0.000 0.440 68 K N 2.293 122.682 120.400 -0.019 0.000 2.448 68 K HA 0.458 4.778 4.320 -0.001 0.000 0.278 68 K C 0.236 176.836 176.600 -0.001 0.000 1.009 68 K CA 0.039 56.325 56.287 -0.003 0.000 0.995 68 K CB 0.157 32.659 32.500 0.004 0.000 0.917 68 K HN 0.855 nan 8.250 nan 0.000 0.481 69 G N 3.235 112.036 108.800 0.002 0.000 2.559 69 G HA2 0.272 4.232 3.960 -0.001 0.000 0.291 69 G HA3 0.272 4.232 3.960 -0.001 0.000 0.291 69 G C -2.501 172.398 174.900 -0.002 0.000 1.424 69 G CA -0.871 44.229 45.100 0.000 0.000 0.786 69 G HN 0.428 nan 8.290 nan 0.000 0.485 70 P HA 0.123 nan 4.420 nan 0.000 0.224 70 P C 0.218 177.509 177.300 -0.015 0.000 1.157 70 P CA 0.561 63.655 63.100 -0.010 0.000 0.799 70 P CB 0.629 32.323 31.700 -0.011 0.000 0.809 71 V N 0.615 120.521 119.914 -0.013 0.000 2.482 71 V HA 0.529 4.648 4.120 -0.001 0.000 0.295 71 V C 0.112 176.205 176.094 -0.003 0.000 1.026 71 V CA -1.459 60.830 62.300 -0.018 0.000 0.856 71 V CB 1.304 33.114 31.823 -0.022 0.000 1.001 71 V HN 0.090 nan 8.190 nan 0.000 0.424 72 A N 4.004 126.817 122.820 -0.011 0.000 2.520 72 A HA 0.765 5.084 4.320 -0.001 0.000 0.245 72 A C 0.473 178.120 177.584 0.105 0.000 1.072 72 A CA 0.843 52.902 52.037 0.037 0.000 0.761 72 A CB 0.118 19.035 19.000 -0.138 0.000 1.004 72 A HN 1.909 nan 8.150 nan 0.000 0.499 73 A N 1.775 124.728 122.820 0.222 0.000 2.567 73 A HA 0.539 4.859 4.320 -0.001 0.000 0.291 73 A C -1.043 176.547 177.584 0.011 0.000 1.048 73 A CA -0.642 51.476 52.037 0.134 0.000 0.661 73 A CB 0.260 19.271 19.000 0.019 0.000 1.288 73 A HN 1.846 nan 8.150 nan 0.000 0.424 74 L N 0.945 122.133 121.223 -0.059 0.000 2.361 74 L HA 0.452 4.792 4.340 -0.001 0.000 0.278 74 L C 1.175 177.976 176.870 -0.116 0.000 1.113 74 L CA 0.553 55.311 54.840 -0.137 0.000 0.849 74 L CB 0.496 42.482 42.059 -0.121 0.000 1.155 74 L HN 0.863 nan 8.230 nan 0.000 0.452 75 K N 3.842 124.162 120.400 -0.133 0.000 2.202 75 K HA 0.423 4.743 4.320 -0.001 0.000 0.201 75 K C -0.148 176.357 176.600 -0.158 0.000 1.051 75 K CA 0.704 56.918 56.287 -0.121 0.000 0.977 75 K CB 0.329 32.772 32.500 -0.095 0.000 0.792 75 K HN 0.762 nan 8.250 nan 0.000 0.469 76 A N 0.704 123.400 122.820 -0.207 0.000 2.555 76 A HA 0.492 4.811 4.320 -0.001 0.000 0.297 76 A C -1.524 175.787 177.584 -0.454 0.000 1.060 76 A CA -0.794 51.073 52.037 -0.283 0.000 0.710 76 A CB 1.075 19.901 19.000 -0.290 0.000 1.282 76 A HN 0.129 nan 8.150 nan 0.000 0.399 77 M N 2.023 121.285 119.600 -0.564 0.000 2.101 77 M HA 0.599 5.078 4.480 -0.001 0.000 0.340 77 M C 0.132 175.819 176.300 -1.021 0.000 1.057 77 M CA -0.141 54.513 55.300 -1.076 0.000 0.984 77 M CB 1.887 33.718 32.600 -1.282 0.000 1.560 77 M HN 0.917 nan 8.290 nan 0.000 0.435 78 A N 3.673 125.865 122.820 -1.046 0.000 2.317 78 A HA 0.899 5.218 4.320 -0.001 0.000 0.327 78 A C -1.321 175.869 177.584 -0.657 0.000 1.178 78 A CA -0.458 51.112 52.037 -0.779 0.000 0.817 78 A CB 0.554 18.962 19.000 -0.987 0.000 1.189 78 A HN 0.724 nan 8.150 nan 0.000 0.489 79 F N 0.977 120.738 119.950 -0.315 0.000 2.482 79 F HA 0.540 5.066 4.527 -0.001 0.000 0.331 79 F C 0.686 176.270 175.800 -0.360 0.000 1.115 79 F CA -0.458 57.401 58.000 -0.235 0.000 0.955 79 F CB 1.880 40.739 39.000 -0.234 0.000 1.136 79 F HN 0.644 nan 8.300 nan 0.000 0.452 80 R N 2.520 122.840 120.500 -0.299 0.000 2.390 80 R HA 0.617 4.956 4.340 -0.001 0.000 0.291 80 R C -0.752 175.434 176.300 -0.189 0.000 1.070 80 R CA -0.499 55.210 56.100 -0.653 0.000 1.014 80 R CB 0.949 30.907 30.300 -0.571 0.000 1.007 80 R HN 0.639 nan 8.270 nan 0.000 0.466 81 V N 1.674 121.525 119.914 -0.106 0.000 3.093 81 V HA 0.426 4.545 4.120 -0.001 0.000 0.320 81 V C 1.165 177.353 176.094 0.156 0.000 1.093 81 V CA -0.755 61.581 62.300 0.061 0.000 1.016 81 V CB 1.786 33.674 31.823 0.108 0.000 1.096 81 V HN 0.914 nan 8.190 nan 0.000 0.452 82 R N 0.530 121.087 120.500 0.095 0.000 2.090 82 R HA 0.075 4.415 4.340 -0.001 0.000 0.228 82 R C 0.829 177.161 176.300 0.054 0.000 1.110 82 R CA 1.550 57.717 56.100 0.112 0.000 0.973 82 R CB -0.019 30.296 30.300 0.024 0.000 0.869 82 R HN 1.047 nan 8.270 nan 0.000 0.440 83 T N -4.606 109.872 114.554 -0.126 0.000 2.883 83 T HA 0.374 4.723 4.350 -0.001 0.000 0.296 83 T C -2.400 172.050 174.700 -0.417 0.000 1.117 83 T CA -2.010 59.787 62.100 -0.506 0.000 1.006 83 T CB 2.196 70.890 68.868 -0.289 0.000 1.191 83 T HN -0.246 nan 8.240 nan 0.000 0.508 84 P HA -0.176 nan 4.420 nan 0.000 0.216 84 P C 1.528 178.803 177.300 -0.041 0.000 1.153 84 P CA 1.575 64.588 63.100 -0.143 0.000 0.858 84 P CB 0.008 31.631 31.700 -0.128 0.000 0.789 85 E N -0.218 119.932 120.200 -0.084 0.000 2.209 85 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 85 E C 1.126 177.714 176.600 -0.020 0.000 0.993 85 E CA 1.269 57.645 56.400 -0.040 0.000 0.819 85 E CB -0.857 28.810 29.700 -0.055 0.000 0.745 85 E HN 0.259 nan 8.360 nan 0.000 0.477 86 D N 0.733 121.117 120.400 -0.027 0.000 2.269 86 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 86 D C 2.054 178.366 176.300 0.020 0.000 0.963 86 D CA 0.846 54.835 54.000 -0.018 0.000 0.864 86 D CB 0.371 41.158 40.800 -0.021 0.000 0.936 86 D HN 0.177 nan 8.370 nan 0.000 0.505 87 V N 1.600 121.564 119.914 0.083 0.000 2.379 87 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 87 V C 1.974 178.131 176.094 0.104 0.000 1.044 87 V CA 1.410 63.794 62.300 0.140 0.000 1.036 87 V CB -0.326 31.623 31.823 0.210 0.000 0.664 87 V HN 0.037 nan 8.190 nan 0.000 0.453 88 D N 0.556 121.000 120.400 0.074 0.000 2.104 88 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 88 D C 2.205 178.537 176.300 0.053 0.000 0.994 88 D CA 1.359 55.397 54.000 0.063 0.000 0.830 88 D CB -0.225 40.600 40.800 0.042 0.000 0.959 88 D HN 0.438 nan 8.370 nan 0.000 0.452 89 K N 0.817 121.230 120.400 0.023 0.000 2.063 89 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 89 K C 2.180 178.791 176.600 0.018 0.000 1.048 89 K CA 1.299 57.591 56.287 0.009 0.000 0.928 89 K CB -0.130 32.347 32.500 -0.039 0.000 0.713 89 K HN 0.040 nan 8.250 nan 0.000 0.442 90 A N 1.369 124.170 122.820 -0.032 0.000 1.933 90 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 90 A C 2.096 179.794 177.584 0.189 0.000 1.175 90 A CA 1.616 53.621 52.037 -0.054 0.000 0.628 90 A CB -0.403 18.416 19.000 -0.301 0.000 0.814 90 A HN 0.395 nan 8.150 nan 0.000 0.444 91 E N -0.185 120.112 120.200 0.160 0.000 2.031 91 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 91 E C 2.205 178.911 176.600 0.177 0.000 0.994 91 E CA 1.009 57.522 56.400 0.188 0.000 0.800 91 E CB -0.263 29.525 29.700 0.146 0.000 0.752 91 E HN 0.526 nan 8.360 nan 0.000 0.447 92 A N 0.227 123.126 122.820 0.131 0.000 1.908 92 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 92 A C 2.050 179.696 177.584 0.104 0.000 1.181 92 A CA 1.612 53.708 52.037 0.099 0.000 0.627 92 A CB -0.955 18.088 19.000 0.073 0.000 0.818 92 A HN 0.569 nan 8.150 nan 0.000 0.445 93 Y N -1.374 118.917 120.300 -0.015 0.000 2.133 93 Y HA -0.235 4.315 4.550 -0.001 0.000 0.287 93 Y C 2.213 178.030 175.900 -0.138 0.000 1.134 93 Y CA 2.167 60.202 58.100 -0.108 0.000 1.133 93 Y CB -0.356 37.988 38.460 -0.193 0.000 0.987 93 Y HN 0.375 nan 8.280 nan 0.000 0.502 94 Y N 0.185 120.596 120.300 0.186 0.000 2.373 94 Y HA -0.201 4.349 4.550 -0.001 0.000 0.293 94 Y C 2.523 178.446 175.900 0.039 0.000 1.129 94 Y CA 1.545 59.718 58.100 0.122 0.000 1.226 94 Y CB -0.402 38.162 38.460 0.173 0.000 1.000 94 Y HN 0.221 nan 8.280 nan 0.000 0.549 95 Q N -0.020 119.879 119.800 0.166 0.000 2.050 95 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 95 Q C 2.177 178.185 176.000 0.013 0.000 0.980 95 Q CA 1.716 57.571 55.803 0.086 0.000 0.840 95 Q CB -0.165 28.620 28.738 0.078 0.000 0.898 95 Q HN 0.536 nan 8.270 nan 0.000 0.424 96 E N 0.706 120.881 120.200 -0.041 0.000 2.160 96 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 96 E C 1.748 178.270 176.600 -0.131 0.000 0.991 96 E CA 0.645 56.986 56.400 -0.099 0.000 0.810 96 E CB -0.011 29.597 29.700 -0.154 0.000 0.742 96 E HN 0.329 nan 8.360 nan 0.000 0.466 97 L N -0.412 120.712 121.223 -0.164 0.000 2.456 97 L HA -0.002 4.338 4.340 -0.001 0.000 0.224 97 L C 1.487 178.321 176.870 -0.059 0.000 1.148 97 L CA 0.644 55.398 54.840 -0.144 0.000 0.825 97 L CB -0.230 41.721 42.059 -0.179 0.000 0.937 97 L HN 0.473 nan 8.230 nan 0.000 0.450 98 G N -0.830 107.958 108.800 -0.020 0.000 2.137 98 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.237 98 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.237 98 G C 0.136 175.049 174.900 0.022 0.000 1.002 98 G CA -0.033 45.066 45.100 -0.002 0.000 0.702 98 G HN 0.325 nan 8.290 nan 0.000 0.515 99 C N 0.507 119.850 119.300 0.071 0.000 2.405 99 C HA 0.615 5.075 4.460 -0.001 0.000 0.365 99 C C 1.346 176.385 174.990 0.082 0.000 1.233 99 C CA -0.902 58.172 59.018 0.093 0.000 2.230 99 C CB 0.766 28.634 27.740 0.213 0.000 2.443 99 C HN 0.546 nan 8.230 nan 0.000 0.556 100 R N 1.634 122.163 120.500 0.047 0.000 2.522 100 R HA 0.332 4.672 4.340 -0.001 0.000 0.284 100 R C 0.378 176.712 176.300 0.056 0.000 1.032 100 R CA 0.596 56.722 56.100 0.042 0.000 1.049 100 R CB 0.500 30.810 30.300 0.018 0.000 0.956 100 R HN 0.949 nan 8.270 nan 0.000 0.422 101 T N -0.641 113.960 114.554 0.078 0.000 2.916 101 T HA 0.469 4.818 4.350 -0.001 0.000 0.292 101 T C -0.707 174.067 174.700 0.123 0.000 1.055 101 T CA -0.985 61.175 62.100 0.101 0.000 1.009 101 T CB 2.465 71.413 68.868 0.134 0.000 1.118 101 T HN 0.599 nan 8.240 nan 0.000 0.497 102 E N 0.490 120.796 120.200 0.178 0.000 2.278 102 E HA 0.517 4.866 4.350 -0.001 0.000 0.272 102 E C -1.358 175.455 176.600 0.355 0.000 0.890 102 E CA -0.791 55.762 56.400 0.254 0.000 0.770 102 E CB 1.819 31.717 29.700 0.329 0.000 1.212 102 E HN 0.634 nan 8.360 nan 0.000 0.415 103 R N 3.261 123.900 120.500 0.231 0.000 2.437 103 R HA 0.463 4.802 4.340 -0.001 0.000 0.310 103 R C -1.194 175.132 176.300 0.043 0.000 0.955 103 R CA -0.417 55.799 56.100 0.193 0.000 0.851 103 R CB 1.035 31.424 30.300 0.147 0.000 1.161 103 R HN 0.443 nan 8.270 nan 0.000 0.446 104 R N 4.171 124.645 120.500 -0.043 0.000 2.473 104 R HA 0.169 4.509 4.340 -0.001 0.000 0.303 104 R C 0.383 176.636 176.300 -0.079 0.000 1.002 104 R CA -0.659 55.317 56.100 -0.206 0.000 0.884 104 R CB 1.705 31.626 30.300 -0.631 0.000 1.173 104 R HN 0.765 nan 8.270 nan 0.000 0.464 105 K N 0.835 121.212 120.400 -0.039 0.000 2.280 105 K HA -0.106 4.214 4.320 -0.001 0.000 0.202 105 K C -0.007 176.589 176.600 -0.008 0.000 1.047 105 K CA 1.312 57.602 56.287 0.005 0.000 0.942 105 K CB 0.325 32.829 32.500 0.006 0.000 0.739 105 K HN 0.353 nan 8.250 nan 0.000 0.457 106 D N 0.812 121.177 120.400 -0.059 0.000 2.440 106 D HA 0.174 4.813 4.640 -0.001 0.000 0.216 106 D C 0.331 176.579 176.300 -0.087 0.000 1.150 106 D CA 0.687 54.648 54.000 -0.065 0.000 0.832 106 D CB 0.966 41.721 40.800 -0.076 0.000 0.992 106 D HN 0.453 nan 8.370 nan 0.000 0.502 107 G N 0.358 109.102 108.800 -0.094 0.000 2.730 107 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.686 107 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.686 107 G C 0.070 174.876 174.900 -0.157 0.000 1.343 107 G CA -0.762 44.310 45.100 -0.047 0.000 0.826 107 G HN 0.152 nan 8.290 nan 0.000 0.582 108 F N 0.042 120.012 119.950 0.033 0.000 2.656 108 F HA 0.392 4.919 4.527 -0.001 0.000 0.291 108 F C 1.669 177.486 175.800 0.028 0.000 1.122 108 F CA 0.997 59.019 58.000 0.036 0.000 1.427 108 F CB 0.687 39.723 39.000 0.061 0.000 1.125 108 F HN 0.718 nan 8.300 nan 0.000 0.583 109 V N -2.804 117.227 119.914 0.195 0.000 3.040 109 V HA 0.462 4.581 4.120 -0.001 0.000 0.312 109 V C -0.419 175.691 176.094 0.028 0.000 1.115 109 V CA -1.858 60.526 62.300 0.139 0.000 0.998 109 V CB 1.550 33.439 31.823 0.110 0.000 1.042 109 V HN -0.124 nan 8.190 nan 0.000 0.433 110 K N 1.265 121.641 120.400 -0.039 0.000 2.485 110 K HA 0.439 4.758 4.320 -0.001 0.000 0.277 110 K C 1.196 177.461 176.600 -0.558 0.000 0.990 110 K CA 1.098 57.119 56.287 -0.444 0.000 0.994 110 K CB 0.385 32.358 32.500 -0.878 0.000 0.906 110 K HN 1.685 nan 8.250 nan 0.000 0.488 111 G N 1.748 110.158 108.800 -0.650 0.000 2.179 111 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.260 111 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.260 111 G C -0.026 174.653 174.900 -0.368 0.000 0.977 111 G CA -0.262 44.394 45.100 -0.740 0.000 0.641 111 G HN 0.425 nan 8.290 nan 0.000 0.533 112 I N 0.846 121.252 120.570 -0.272 0.000 2.509 112 I HA 0.617 4.786 4.170 -0.001 0.000 0.293 112 I C 1.192 177.241 176.117 -0.113 0.000 1.020 112 I CA -0.042 61.100 61.300 -0.263 0.000 1.088 112 I CB 1.128 38.924 38.000 -0.340 0.000 1.267 112 I HN 0.110 nan 8.210 nan 0.000 0.430 113 G N 3.544 112.327 108.800 -0.028 0.000 2.975 113 G HA2 0.075 4.034 3.960 -0.001 0.000 0.159 113 G HA3 0.075 4.034 3.960 -0.001 0.000 0.159 113 G C -0.475 174.490 174.900 0.109 0.000 1.525 113 G CA -0.127 44.996 45.100 0.039 0.000 1.075 113 G HN 0.567 nan 8.290 nan 0.000 0.574 114 D N 0.579 121.069 120.400 0.149 0.000 2.531 114 D HA 0.399 5.039 4.640 -0.001 0.000 0.239 114 D C 0.069 176.533 176.300 0.274 0.000 1.144 114 D CA 0.890 54.994 54.000 0.173 0.000 0.869 114 D CB 0.378 41.279 40.800 0.169 0.000 1.160 114 D HN 0.554 nan 8.370 nan 0.000 0.484 115 A N 3.552 126.542 122.820 0.284 0.000 2.549 115 A HA 0.598 4.918 4.320 -0.001 0.000 0.297 115 A C -1.695 176.173 177.584 0.473 0.000 1.061 115 A CA -0.843 51.450 52.037 0.428 0.000 0.690 115 A CB 1.413 20.712 19.000 0.498 0.000 1.287 115 A HN 0.554 nan 8.150 nan 0.000 0.402 116 L N 1.553 123.054 121.223 0.463 0.000 2.325 116 L HA 0.716 5.056 4.340 -0.001 0.000 0.281 116 L C -0.220 176.837 176.870 0.313 0.000 1.004 116 L CA -0.107 54.978 54.840 0.409 0.000 0.823 116 L CB 1.328 43.601 42.059 0.358 0.000 1.236 116 L HN 0.764 nan 8.230 nan 0.000 0.415 117 R N 3.769 124.369 120.500 0.167 0.000 2.589 117 R HA 0.844 5.184 4.340 -0.001 0.000 0.293 117 R C -1.239 175.051 176.300 -0.016 0.000 0.963 117 R CA -0.777 55.264 56.100 -0.099 0.000 0.905 117 R CB 2.184 32.127 30.300 -0.596 0.000 1.144 117 R HN 0.584 nan 8.270 nan 0.000 0.459 118 V N -1.293 118.586 119.914 -0.057 0.000 3.007 118 V HA 0.473 4.593 4.120 -0.001 0.000 0.311 118 V C -0.707 175.331 176.094 -0.093 0.000 1.120 118 V CA -1.071 61.175 62.300 -0.090 0.000 0.980 118 V CB 2.237 33.880 31.823 -0.301 0.000 1.033 118 V HN 0.725 nan 8.190 nan 0.000 0.429 119 E N 3.350 123.510 120.200 -0.067 0.000 2.044 119 E HA 0.275 4.625 4.350 -0.001 0.000 0.282 119 E C -0.740 175.820 176.600 -0.067 0.000 1.031 119 E CA -0.446 55.912 56.400 -0.071 0.000 0.824 119 E CB 0.852 30.516 29.700 -0.059 0.000 1.076 119 E HN 0.915 nan 8.360 nan 0.000 0.395 120 D N 3.461 123.798 120.400 -0.104 0.000 2.398 120 D HA 0.058 4.698 4.640 -0.001 0.000 0.247 120 D C -1.730 174.486 176.300 -0.140 0.000 1.227 120 D CA -2.025 51.927 54.000 -0.081 0.000 0.980 120 D CB 0.654 41.333 40.800 -0.203 0.000 1.106 120 D HN 0.026 nan 8.370 nan 0.000 0.493 121 P HA -0.020 nan 4.420 nan 0.000 0.221 121 P C 0.956 178.114 177.300 -0.236 0.000 1.145 121 P CA 1.057 63.970 63.100 -0.313 0.000 0.795 121 P CB 0.068 31.446 31.700 -0.536 0.000 0.775 122 L N -2.907 118.202 121.223 -0.190 0.000 2.607 122 L HA 0.350 4.689 4.340 -0.001 0.000 0.228 122 L C 1.399 178.254 176.870 -0.025 0.000 1.123 122 L CA 0.507 55.344 54.840 -0.005 0.000 0.890 122 L CB -0.646 41.521 42.059 0.180 0.000 1.103 122 L HN 0.100 nan 8.230 nan 0.000 0.468 123 G N -0.155 108.576 108.800 -0.114 0.000 2.157 123 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.239 123 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.239 123 G C -0.003 174.693 174.900 -0.341 0.000 0.982 123 G CA -0.487 44.469 45.100 -0.241 0.000 0.650 123 G HN 0.173 nan 8.290 nan 0.000 0.527 124 F N 1.798 121.637 119.950 -0.184 0.000 2.399 124 F HA 0.531 5.057 4.527 -0.001 0.000 0.334 124 F C -1.651 174.063 175.800 -0.143 0.000 1.097 124 F CA -2.350 55.556 58.000 -0.156 0.000 1.076 124 F CB 1.817 40.728 39.000 -0.148 0.000 1.162 124 F HN -0.153 nan 8.300 nan 0.000 0.495 125 P HA 0.070 nan 4.420 nan 0.000 0.274 125 P C -1.276 176.090 177.300 0.109 0.000 1.470 125 P CA -0.025 63.081 63.100 0.010 0.000 1.001 125 P CB -0.104 31.548 31.700 -0.080 0.000 1.332 126 Y N 1.407 121.637 120.300 -0.117 0.000 2.310 126 Y HA 0.352 4.901 4.550 -0.001 0.000 0.326 126 Y C 1.117 176.831 175.900 -0.310 0.000 1.151 126 Y CA -1.257 56.724 58.100 -0.199 0.000 1.195 126 Y CB 1.102 39.502 38.460 -0.100 0.000 1.210 126 Y HN 0.384 nan 8.280 nan 0.000 0.483 127 E N 2.702 122.706 120.200 -0.327 0.000 2.212 127 E HA 0.544 4.894 4.350 -0.001 0.000 0.268 127 E C -1.940 174.424 176.600 -0.393 0.000 0.902 127 E CA -0.539 55.717 56.400 -0.239 0.000 0.779 127 E CB 0.990 30.593 29.700 -0.162 0.000 1.172 127 E HN 0.397 nan 8.360 nan 0.000 0.409 128 F N 4.382 124.477 119.950 0.241 0.000 2.529 128 F HA 0.519 5.046 4.527 -0.001 0.000 0.320 128 F C -0.534 175.468 175.800 0.337 0.000 1.118 128 F CA -0.760 57.382 58.000 0.237 0.000 0.915 128 F CB 1.226 40.336 39.000 0.185 0.000 1.161 128 F HN 0.395 nan 8.300 nan 0.000 0.445 129 F N 1.177 121.327 119.950 0.333 0.000 2.668 129 F HA 0.608 5.134 4.527 -0.001 0.000 0.309 129 F C -0.959 175.019 175.800 0.296 0.000 1.117 129 F CA -1.204 56.969 58.000 0.289 0.000 0.951 129 F CB 1.207 40.349 39.000 0.236 0.000 1.323 129 F HN 0.385 nan 8.300 nan 0.000 0.451 130 F N 0.751 120.854 119.950 0.255 0.000 2.532 130 F HA 0.447 4.974 4.527 -0.001 0.000 0.278 130 F C 0.519 176.545 175.800 0.377 0.000 0.975 130 F CA 0.370 58.469 58.000 0.165 0.000 1.292 130 F CB 0.104 39.175 39.000 0.118 0.000 1.112 130 F HN 0.511 nan 8.300 nan 0.000 0.703 131 E N 1.902 122.301 120.200 0.331 0.000 2.366 131 E HA 0.249 4.599 4.350 -0.001 0.000 0.266 131 E C -0.496 176.164 176.600 0.099 0.000 1.015 131 E CA 0.315 56.800 56.400 0.141 0.000 0.906 131 E CB 0.677 30.506 29.700 0.216 0.000 0.979 131 E HN 0.125 nan 8.360 nan 0.000 0.443 132 T N 1.891 116.444 114.554 -0.001 0.000 2.923 132 T HA 0.172 4.522 4.350 -0.001 0.000 0.311 132 T C -0.753 173.971 174.700 0.039 0.000 1.183 132 T CA -0.741 61.339 62.100 -0.033 0.000 1.020 132 T CB 1.494 70.336 68.868 -0.043 0.000 1.165 132 T HN 0.284 nan 8.240 nan 0.000 0.482 133 T N 4.525 119.074 114.554 -0.009 0.000 2.769 133 T HA 0.225 4.575 4.350 -0.001 0.000 0.293 133 T C 0.206 175.035 174.700 0.214 0.000 0.931 133 T CA 0.071 62.207 62.100 0.060 0.000 1.139 133 T CB -0.370 68.486 68.868 -0.020 0.000 0.881 133 T HN 0.510 nan 8.240 nan 0.000 0.532 134 H N 1.393 120.494 119.070 0.051 0.000 2.732 134 H HA 0.395 4.950 4.556 -0.001 0.000 0.351 134 H C 0.617 175.999 175.328 0.090 0.000 1.090 134 H CA -0.778 55.336 56.048 0.110 0.000 1.431 134 H CB 0.802 30.671 29.762 0.178 0.000 1.447 134 H HN 0.437 nan 8.280 nan 0.000 0.582 135 V N 0.007 120.024 119.914 0.172 0.000 3.164 135 V HA 0.272 4.392 4.120 -0.001 0.000 0.313 135 V C 0.086 176.227 176.094 0.078 0.000 1.188 135 V CA -1.277 61.079 62.300 0.094 0.000 1.058 135 V CB 1.892 33.723 31.823 0.014 0.000 1.110 135 V HN 0.801 nan 8.190 nan 0.000 0.453 136 E N 1.332 121.555 120.200 0.038 0.000 2.406 136 E HA 0.068 4.417 4.350 -0.001 0.000 0.258 136 E C 0.079 176.673 176.600 -0.010 0.000 1.043 136 E CA -0.187 56.222 56.400 0.015 0.000 0.929 136 E CB 0.429 30.125 29.700 -0.007 0.000 0.969 136 E HN 0.626 nan 8.360 nan 0.000 0.462 137 R N 5.044 125.553 120.500 0.013 0.000 2.296 137 R HA 0.079 4.419 4.340 -0.001 0.000 0.323 137 R C 0.424 176.693 176.300 -0.053 0.000 1.067 137 R CA -0.153 55.949 56.100 0.004 0.000 0.946 137 R CB 0.346 30.657 30.300 0.018 0.000 0.991 137 R HN 0.661 nan 8.270 nan 0.000 0.448 138 L N 5.488 126.563 121.223 -0.246 0.000 2.653 138 L HA 0.051 4.391 4.340 -0.001 0.000 0.232 138 L C 1.663 177.905 176.870 -1.047 0.000 1.169 138 L CA -0.322 54.194 54.840 -0.540 0.000 0.951 138 L CB -0.446 41.236 42.059 -0.628 0.000 1.181 138 L HN 0.739 nan 8.230 nan 0.000 0.460 139 H N -0.253 118.354 119.070 -0.772 0.000 2.489 139 H HA -0.085 4.470 4.556 -0.001 0.000 0.293 139 H C 1.322 176.265 175.328 -0.642 0.000 1.066 139 H CA 1.043 56.661 56.048 -0.717 0.000 1.305 139 H CB -0.051 29.573 29.762 -0.230 0.000 1.386 139 H HN 0.437 nan 8.280 nan 0.000 0.551 140 M N 0.753 119.771 119.600 -0.970 0.000 2.496 140 M HA 0.226 4.706 4.480 -0.001 0.000 0.330 140 M C 0.116 176.097 176.300 -0.531 0.000 1.133 140 M CA -0.185 54.659 55.300 -0.759 0.000 0.964 140 M CB 0.919 33.221 32.600 -0.497 0.000 1.401 140 M HN -0.108 nan 8.290 nan 0.000 0.520 141 R N 0.684 120.890 120.500 -0.490 0.000 4.556 141 R HA 0.087 4.427 4.340 -0.001 0.000 0.197 141 R C -0.022 176.398 176.300 0.199 0.000 1.791 141 R CA 0.111 56.146 56.100 -0.109 0.000 1.526 141 R CB -0.946 29.284 30.300 -0.117 0.000 1.410 141 R HN 0.397 nan 8.270 nan 0.000 0.826 142 Y N 0.667 121.127 120.300 0.267 0.000 2.574 142 Y HA -0.184 4.365 4.550 -0.000 0.000 0.294 142 Y C 1.978 177.997 175.900 0.198 0.000 1.142 142 Y CA 1.088 59.327 58.100 0.233 0.000 1.314 142 Y CB -0.055 38.434 38.460 0.049 0.000 0.991 142 Y HN 0.386 nan 8.280 nan 0.000 0.555 143 D N -0.007 120.560 120.400 0.279 0.000 2.310 143 D HA -0.153 4.487 4.640 -0.001 0.000 0.212 143 D C 1.367 177.788 176.300 0.202 0.000 0.965 143 D CA 1.119 55.237 54.000 0.196 0.000 0.879 143 D CB -0.438 40.442 40.800 0.134 0.000 0.921 143 D HN 0.398 nan 8.370 nan 0.000 0.510 144 L N -1.367 120.019 121.223 0.271 0.000 2.590 144 L HA 0.168 4.508 4.340 -0.001 0.000 0.227 144 L C 0.383 177.424 176.870 0.285 0.000 1.099 144 L CA -0.600 54.413 54.840 0.290 0.000 0.872 144 L CB -0.217 42.062 42.059 0.366 0.000 1.088 144 L HN -0.119 nan 8.230 nan 0.000 0.479 145 Y N 2.163 122.530 120.300 0.112 0.000 2.650 145 Y HA 0.017 4.567 4.550 -0.000 0.000 0.331 145 Y C 0.957 176.821 175.900 -0.061 0.000 1.165 145 Y CA -0.006 58.015 58.100 -0.130 0.000 1.473 145 Y CB 0.617 39.026 38.460 -0.084 0.000 1.224 145 Y HN -0.065 nan 8.280 nan 0.000 0.533 146 S N 4.287 119.720 115.700 -0.445 0.000 2.610 146 S HA 0.471 4.941 4.470 -0.001 0.000 0.273 146 S C 1.119 175.484 174.600 -0.391 0.000 1.274 146 S CA -0.274 57.731 58.200 -0.325 0.000 1.023 146 S CB 1.097 64.110 63.200 -0.312 0.000 0.962 146 S HN 0.940 nan 8.310 nan 0.000 0.523 147 A N 3.145 125.875 122.820 -0.151 0.000 2.125 147 A HA 0.171 4.490 4.320 -0.001 0.000 0.219 147 A C 1.521 179.046 177.584 -0.098 0.000 1.156 147 A CA 1.270 53.276 52.037 -0.052 0.000 0.671 147 A CB -0.797 18.208 19.000 0.009 0.000 0.794 147 A HN 1.078 nan 8.150 nan 0.000 0.459 148 G N -0.624 108.060 108.800 -0.194 0.000 3.899 148 G HA2 0.375 4.335 3.960 -0.001 0.000 0.293 148 G HA3 0.375 4.335 3.960 -0.001 0.000 0.293 148 G C -0.069 174.667 174.900 -0.275 0.000 1.054 148 G CA -0.108 44.882 45.100 -0.184 0.000 0.846 148 G HN 0.365 nan 8.290 nan 0.000 0.525 149 E N 1.126 121.045 120.200 -0.468 0.000 2.480 149 E HA 0.112 4.462 4.350 -0.001 0.000 0.258 149 E C 0.299 176.710 176.600 -0.314 0.000 0.984 149 E CA 0.017 56.089 56.400 -0.548 0.000 0.930 149 E CB 0.232 29.230 29.700 -1.170 0.000 0.936 149 E HN 0.180 nan 8.360 nan 0.000 0.466 150 L N 5.962 127.062 121.223 -0.205 0.000 2.315 150 L HA 0.118 4.458 4.340 -0.001 0.000 0.283 150 L C 1.231 178.124 176.870 0.039 0.000 1.089 150 L CA -0.530 54.260 54.840 -0.082 0.000 0.833 150 L CB 0.674 42.629 42.059 -0.173 0.000 1.170 150 L HN 0.619 nan 8.230 nan 0.000 0.442 151 V N 0.758 120.701 119.914 0.048 0.000 2.949 151 V HA 0.274 4.393 4.120 -0.001 0.000 0.245 151 V C 0.865 177.069 176.094 0.182 0.000 1.086 151 V CA 0.221 62.587 62.300 0.110 0.000 1.097 151 V CB -0.120 31.601 31.823 -0.171 0.000 0.762 151 V HN 0.806 nan 8.190 nan 0.000 0.470 152 R N -0.111 120.504 120.500 0.191 0.000 2.707 152 R HA 0.574 4.913 4.340 -0.001 0.000 0.272 152 R C -1.789 174.618 176.300 0.178 0.000 1.011 152 R CA -0.910 55.291 56.100 0.169 0.000 0.893 152 R CB 2.389 32.752 30.300 0.105 0.000 1.233 152 R HN 0.245 nan 8.270 nan 0.000 0.464 153 L N 1.490 122.731 121.223 0.029 0.000 2.360 153 L HA 0.145 4.485 4.340 -0.001 0.000 0.276 153 L C 0.332 177.004 176.870 -0.330 0.000 1.121 153 L CA 0.827 55.458 54.840 -0.349 0.000 0.845 153 L CB 0.916 42.757 42.059 -0.362 0.000 1.143 153 L HN 0.737 nan 8.230 nan 0.000 0.452 154 D N 2.064 122.191 120.400 -0.454 0.000 2.490 154 D HA 0.094 4.733 4.640 -0.001 0.000 0.244 154 D C -0.239 175.777 176.300 -0.473 0.000 0.979 154 D CA 0.985 54.771 54.000 -0.357 0.000 0.924 154 D CB 0.319 40.968 40.800 -0.252 0.000 1.075 154 D HN 0.767 nan 8.370 nan 0.000 0.488 155 H N -3.101 115.546 119.070 -0.705 0.000 2.950 155 H HA 0.262 4.817 4.556 -0.001 0.000 0.307 155 H C -1.457 173.435 175.328 -0.727 0.000 1.403 155 H CA -0.872 54.693 56.048 -0.804 0.000 1.145 155 H CB -0.124 29.099 29.762 -0.899 0.000 1.844 155 H HN -0.107 nan 8.280 nan 0.000 0.515 156 F N 0.383 120.251 119.950 -0.136 0.000 2.497 156 F HA 0.456 4.982 4.527 -0.000 0.000 0.331 156 F C 0.592 176.326 175.800 -0.111 0.000 1.060 156 F CA -0.885 57.006 58.000 -0.182 0.000 0.989 156 F CB 1.224 40.077 39.000 -0.246 0.000 1.245 156 F HN 0.508 nan 8.300 nan 0.000 0.486 157 N N 0.962 119.597 118.700 -0.109 0.000 2.371 157 N HA 0.245 4.985 4.740 -0.001 0.000 0.291 157 N C -1.837 173.535 175.510 -0.230 0.000 1.053 157 N CA -0.455 52.419 53.050 -0.293 0.000 0.870 157 N CB 1.851 39.902 38.487 -0.726 0.000 1.503 157 N HN 0.705 nan 8.380 nan 0.000 0.485 158 Q N 1.329 120.986 119.800 -0.238 0.000 2.312 158 Q HA 0.493 4.832 4.340 -0.001 0.000 0.263 158 Q C -0.548 175.408 176.000 -0.073 0.000 0.995 158 Q CA -0.961 54.711 55.803 -0.219 0.000 0.853 158 Q CB 2.723 31.051 28.738 -0.684 0.000 1.300 158 Q HN 0.278 nan 8.270 nan 0.000 0.448 159 V N 1.900 121.891 119.914 0.129 0.000 2.432 159 V HA 0.503 4.622 4.120 -0.001 0.000 0.275 159 V C -0.001 176.213 176.094 0.200 0.000 1.043 159 V CA -0.179 62.191 62.300 0.116 0.000 0.925 159 V CB 1.364 33.252 31.823 0.108 0.000 0.985 159 V HN 0.795 nan 8.190 nan 0.000 0.466 160 T N 6.191 120.810 114.554 0.107 0.000 2.956 160 T HA 0.471 4.820 4.350 -0.001 0.000 0.312 160 T C -2.202 172.524 174.700 0.042 0.000 1.151 160 T CA -1.288 60.882 62.100 0.117 0.000 1.024 160 T CB 2.421 71.382 68.868 0.154 0.000 1.140 160 T HN 0.436 nan 8.240 nan 0.000 0.473 161 P HA 0.115 nan 4.420 nan 0.000 0.222 161 P C 0.014 177.305 177.300 -0.014 0.000 1.153 161 P CA 0.805 63.907 63.100 0.002 0.000 0.798 161 P CB 0.248 31.944 31.700 -0.007 0.000 0.796 162 D N -0.244 120.150 120.400 -0.010 0.000 2.446 162 D HA 0.136 4.776 4.640 -0.001 0.000 0.251 162 D C 1.119 177.410 176.300 -0.016 0.000 1.137 162 D CA -0.613 53.374 54.000 -0.021 0.000 0.890 162 D CB 1.144 41.934 40.800 -0.016 0.000 1.071 162 D HN -0.304 nan 8.370 nan 0.000 0.528 163 V N 4.937 124.832 119.914 -0.031 0.000 2.307 163 V HA -0.076 4.043 4.120 -0.001 0.000 0.245 163 V C -0.817 175.272 176.094 -0.008 0.000 1.045 163 V CA 1.270 63.554 62.300 -0.026 0.000 1.024 163 V CB -1.131 30.669 31.823 -0.039 0.000 0.651 163 V HN 0.470 nan 8.190 nan 0.000 0.449 164 P HA -0.175 nan 4.420 nan 0.000 0.216 164 P C 1.757 179.070 177.300 0.022 0.000 1.150 164 P CA 1.451 64.556 63.100 0.009 0.000 0.837 164 P CB -0.072 31.629 31.700 0.003 0.000 0.786 165 R N -0.317 120.194 120.500 0.017 0.000 2.070 165 R HA -0.086 4.254 4.340 -0.001 0.000 0.233 165 R C 2.379 178.720 176.300 0.068 0.000 1.137 165 R CA 2.020 58.138 56.100 0.029 0.000 0.945 165 R CB -1.263 29.042 30.300 0.008 0.000 0.845 165 R HN 0.149 nan 8.270 nan 0.000 0.430 166 G N 0.685 109.525 108.800 0.066 0.000 2.418 166 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 166 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 166 G C 1.490 176.460 174.900 0.117 0.000 1.158 166 G CA 0.730 45.907 45.100 0.129 0.000 0.771 166 G HN 0.349 nan 8.290 nan 0.000 0.545 167 R N 0.465 120.992 120.500 0.045 0.000 2.083 167 R HA -0.093 4.246 4.340 -0.001 0.000 0.237 167 R C 2.461 178.780 176.300 0.032 0.000 1.137 167 R CA 1.709 57.820 56.100 0.018 0.000 0.951 167 R CB -0.296 30.017 30.300 0.022 0.000 0.851 167 R HN 0.232 nan 8.270 nan 0.000 0.434 168 K N 0.151 120.588 120.400 0.061 0.000 2.026 168 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 168 K C 2.088 178.743 176.600 0.091 0.000 1.048 168 K CA 1.759 58.085 56.287 0.065 0.000 0.929 168 K CB -0.587 31.951 32.500 0.063 0.000 0.713 168 K HN 0.313 nan 8.250 nan 0.000 0.439 169 Y N 1.614 121.922 120.300 0.013 0.000 2.128 169 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 169 Y C 1.963 177.899 175.900 0.059 0.000 1.154 169 Y CA 1.653 59.770 58.100 0.028 0.000 1.149 169 Y CB -0.584 37.883 38.460 0.011 0.000 0.976 169 Y HN 0.009 nan 8.280 nan 0.000 0.505 170 L N 0.156 121.135 121.223 -0.406 0.000 2.141 170 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 170 L C 2.425 179.237 176.870 -0.097 0.000 1.094 170 L CA 1.543 56.113 54.840 -0.450 0.000 0.763 170 L CB -0.515 41.288 42.059 -0.427 0.000 0.908 170 L HN 0.307 nan 8.230 nan 0.000 0.437 171 E N 0.024 120.199 120.200 -0.041 0.000 2.072 171 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 171 E C 1.682 178.280 176.600 -0.003 0.000 0.985 171 E CA 1.207 57.612 56.400 0.008 0.000 0.801 171 E CB -0.010 29.702 29.700 0.019 0.000 0.750 171 E HN 0.434 nan 8.360 nan 0.000 0.452 172 D N 0.679 121.084 120.400 0.009 0.000 2.144 172 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 172 D C 1.790 178.105 176.300 0.024 0.000 0.984 172 D CA 0.605 54.636 54.000 0.052 0.000 0.834 172 D CB -0.119 40.753 40.800 0.120 0.000 0.955 172 D HN 0.069 nan 8.370 nan 0.000 0.465 173 L N -0.472 120.718 121.223 -0.056 0.000 2.465 173 L HA 0.112 4.452 4.340 -0.001 0.000 0.224 173 L C 1.521 178.277 176.870 -0.191 0.000 1.145 173 L CA 1.541 56.267 54.840 -0.189 0.000 0.834 173 L CB -0.170 41.784 42.059 -0.175 0.000 0.944 173 L HN 0.237 nan 8.230 nan 0.000 0.451 174 G N -2.731 105.996 108.800 -0.121 0.000 2.192 174 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.193 174 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.193 174 G C 0.302 175.042 174.900 -0.266 0.000 0.999 174 G CA -0.122 44.853 45.100 -0.208 0.000 0.659 174 G HN 0.209 nan 8.290 nan 0.000 0.503 175 F N 1.321 121.140 119.950 -0.218 0.000 2.471 175 F HA 0.625 5.152 4.527 -0.001 0.000 0.353 175 F C 1.213 176.903 175.800 -0.183 0.000 1.113 175 F CA -0.053 57.816 58.000 -0.218 0.000 1.262 175 F CB 0.686 39.579 39.000 -0.178 0.000 1.146 175 F HN -0.059 nan 8.300 nan 0.000 0.578 176 R N 1.666 122.118 120.500 -0.080 0.000 2.343 176 R HA 0.488 4.828 4.340 -0.001 0.000 0.320 176 R C -1.237 175.137 176.300 0.122 0.000 0.956 176 R CA -0.703 55.379 56.100 -0.031 0.000 0.836 176 R CB 1.317 31.537 30.300 -0.134 0.000 1.151 176 R HN 0.363 nan 8.270 nan 0.000 0.450 177 V N 2.945 122.935 119.914 0.127 0.000 2.572 177 V HA 0.050 4.169 4.120 -0.001 0.000 0.291 177 V C 1.162 177.370 176.094 0.190 0.000 1.039 177 V CA 0.663 63.061 62.300 0.164 0.000 1.055 177 V CB 1.157 33.060 31.823 0.132 0.000 0.969 177 V HN 1.079 nan 8.190 nan 0.000 0.482 178 T N 1.150 115.835 114.554 0.219 0.000 3.085 178 T HA 0.318 4.667 4.350 -0.001 0.000 0.241 178 T C 0.355 175.163 174.700 0.181 0.000 0.988 178 T CA -0.147 62.068 62.100 0.192 0.000 1.117 178 T CB 0.461 69.421 68.868 0.154 0.000 0.978 178 T HN 0.610 nan 8.240 nan 0.000 0.454 179 E N 1.393 121.709 120.200 0.195 0.000 2.393 179 E HA 0.546 4.896 4.350 -0.001 0.000 0.273 179 E C -1.712 175.098 176.600 0.350 0.000 0.918 179 E CA -0.857 55.650 56.400 0.179 0.000 0.773 179 E CB 2.258 31.918 29.700 -0.068 0.000 1.275 179 E HN 0.533 nan 8.360 nan 0.000 0.451 180 D N 0.346 120.961 120.400 0.358 0.000 2.615 180 D HA 0.464 5.104 4.640 -0.001 0.000 0.267 180 D C -0.882 175.679 176.300 0.436 0.000 1.236 180 D CA -0.613 53.662 54.000 0.458 0.000 0.839 180 D CB 0.867 41.855 40.800 0.313 0.000 1.380 180 D HN 0.332 nan 8.370 nan 0.000 0.433 181 I N 0.232 121.064 120.570 0.435 0.000 2.466 181 I HA 0.327 4.496 4.170 -0.001 0.000 0.289 181 I C -0.299 176.050 176.117 0.385 0.000 1.026 181 I CA -0.474 61.057 61.300 0.385 0.000 1.078 181 I CB 1.759 39.968 38.000 0.348 0.000 1.249 181 I HN 0.200 nan 8.210 nan 0.000 0.429 182 Q N 3.811 123.824 119.800 0.355 0.000 2.605 182 Q HA 0.431 4.770 4.340 -0.001 0.000 0.296 182 Q C -1.585 174.640 176.000 0.375 0.000 1.056 182 Q CA -0.998 55.021 55.803 0.361 0.000 0.778 182 Q CB 2.860 31.738 28.738 0.234 0.000 1.497 182 Q HN 0.665 nan 8.270 nan 0.000 0.443 183 D N -1.168 119.470 120.400 0.397 0.000 2.621 183 D HA 0.096 4.735 4.640 -0.001 0.000 0.255 183 D C 0.018 176.471 176.300 0.255 0.000 1.122 183 D CA -0.489 53.719 54.000 0.348 0.000 1.096 183 D CB 0.281 41.339 40.800 0.429 0.000 1.282 183 D HN 0.539 nan 8.370 nan 0.000 0.619 184 D N -1.675 118.870 120.400 0.242 0.000 2.336 184 D HA -0.053 4.586 4.640 -0.001 0.000 0.229 184 D C 0.248 176.626 176.300 0.130 0.000 1.061 184 D CA 0.387 54.485 54.000 0.164 0.000 0.875 184 D CB -0.218 40.665 40.800 0.139 0.000 0.904 184 D HN 0.582 nan 8.370 nan 0.000 0.525 185 E N -0.786 119.502 120.200 0.147 0.000 2.603 185 E HA 0.356 4.706 4.350 -0.001 0.000 0.211 185 E C 0.878 177.528 176.600 0.082 0.000 0.995 185 E CA 0.073 56.537 56.400 0.107 0.000 0.990 185 E CB 0.777 30.546 29.700 0.115 0.000 1.036 185 E HN 0.296 nan 8.360 nan 0.000 0.475 186 G N 1.306 110.159 108.800 0.089 0.000 2.157 186 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.239 186 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.239 186 G C 0.417 175.331 174.900 0.022 0.000 0.982 186 G CA 0.235 45.369 45.100 0.057 0.000 0.650 186 G HN 0.232 nan 8.290 nan 0.000 0.527 187 T N 1.824 116.383 114.554 0.008 0.000 2.856 187 T HA 0.556 4.906 4.350 -0.001 0.000 0.292 187 T C 0.296 174.889 174.700 -0.179 0.000 0.980 187 T CA 0.540 62.545 62.100 -0.158 0.000 1.091 187 T CB 1.519 70.200 68.868 -0.312 0.000 0.936 187 T HN 0.184 nan 8.240 nan 0.000 0.503 188 T N 3.288 117.712 114.554 -0.216 0.000 2.794 188 T HA 0.343 4.692 4.350 -0.001 0.000 0.280 188 T C 0.077 174.641 174.700 -0.226 0.000 0.987 188 T CA -0.436 61.614 62.100 -0.084 0.000 0.993 188 T CB 0.765 69.632 68.868 -0.002 0.000 0.939 188 T HN 0.580 nan 8.240 nan 0.000 0.449 189 Y N 1.258 121.595 120.300 0.061 0.000 2.524 189 Y HA 0.590 5.139 4.550 -0.001 0.000 0.270 189 Y C 1.158 177.073 175.900 0.024 0.000 1.094 189 Y CA -0.245 57.881 58.100 0.044 0.000 1.276 189 Y CB 0.696 39.185 38.460 0.049 0.000 1.130 189 Y HN 0.745 nan 8.280 nan 0.000 0.536 190 A N -0.154 122.769 122.820 0.173 0.000 2.605 190 A HA 0.844 5.163 4.320 -0.001 0.000 0.294 190 A C -1.642 175.943 177.584 0.001 0.000 1.062 190 A CA -0.183 51.832 52.037 -0.037 0.000 0.682 190 A CB 0.589 19.524 19.000 -0.108 0.000 1.278 190 A HN 0.143 nan 8.150 nan 0.000 0.410 191 A N 0.863 123.537 122.820 -0.245 0.000 2.549 191 A HA 0.779 5.099 4.320 -0.001 0.000 0.297 191 A C -1.561 175.889 177.584 -0.223 0.000 1.061 191 A CA -0.359 51.676 52.037 -0.003 0.000 0.690 191 A CB 1.076 20.099 19.000 0.039 0.000 1.287 191 A HN 0.950 nan 8.150 nan 0.000 0.402 192 W N 2.741 123.999 121.300 -0.070 0.000 2.632 192 W HA 0.623 5.283 4.660 -0.000 0.000 0.328 192 W C -0.524 175.993 176.519 -0.003 0.000 1.044 192 W CA -0.536 56.730 57.345 -0.132 0.000 1.225 192 W CB 2.084 31.362 29.460 -0.303 0.000 1.396 192 W HN 0.786 nan 8.180 nan 0.000 0.499 193 M N 2.168 121.912 119.600 0.239 0.000 2.470 193 M HA 0.452 4.931 4.480 -0.001 0.000 0.285 193 M C -1.569 174.975 176.300 0.406 0.000 1.213 193 M CA -0.759 54.703 55.300 0.270 0.000 0.901 193 M CB 2.164 34.862 32.600 0.163 0.000 1.718 193 M HN 0.575 nan 8.290 nan 0.000 0.469 194 H N 0.112 119.341 119.070 0.266 0.000 2.865 194 H HA 0.766 5.322 4.556 -0.001 0.000 0.372 194 H C -0.569 174.763 175.328 0.006 0.000 1.173 194 H CA -0.740 55.416 56.048 0.180 0.000 1.147 194 H CB 1.992 31.797 29.762 0.071 0.000 1.805 194 H HN 0.665 nan 8.280 nan 0.000 0.553 195 R N 0.999 121.402 120.500 -0.161 0.000 2.243 195 R HA 0.041 4.380 4.340 -0.001 0.000 0.193 195 R C 1.334 177.657 176.300 0.039 0.000 0.933 195 R CA 1.007 56.916 56.100 -0.317 0.000 1.105 195 R CB -0.133 29.898 30.300 -0.447 0.000 1.169 195 R HN 0.810 nan 8.270 nan 0.000 0.599 196 K N 0.049 120.541 120.400 0.155 0.000 2.487 196 K HA 0.110 4.430 4.320 -0.001 0.000 0.192 196 K C 0.599 177.272 176.600 0.123 0.000 1.027 196 K CA 1.007 57.364 56.287 0.117 0.000 1.054 196 K CB 0.378 32.915 32.500 0.062 0.000 0.824 196 K HN 0.167 nan 8.250 nan 0.000 0.510 197 G N 1.266 110.151 108.800 0.142 0.000 2.131 197 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.223 197 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.223 197 G C 0.168 174.900 174.900 -0.280 0.000 0.990 197 G CA 0.389 45.351 45.100 -0.230 0.000 0.671 197 G HN 0.631 nan 8.290 nan 0.000 0.521 198 T N -3.657 110.782 114.554 -0.191 0.000 2.876 198 T HA 0.670 5.020 4.350 -0.001 0.000 0.277 198 T C 1.472 176.029 174.700 -0.238 0.000 0.997 198 T CA 0.240 62.244 62.100 -0.160 0.000 0.966 198 T CB 1.590 70.456 68.868 -0.003 0.000 1.312 198 T HN 0.486 nan 8.240 nan 0.000 0.598 199 V N 1.446 121.259 119.914 -0.168 0.000 2.407 199 V HA 0.045 4.165 4.120 -0.001 0.000 0.248 199 V C 1.009 177.220 176.094 0.196 0.000 1.055 199 V CA 1.914 64.126 62.300 -0.148 0.000 1.049 199 V CB -1.381 30.315 31.823 -0.212 0.000 0.662 199 V HN 1.081 nan 8.190 nan 0.000 0.455 200 H N -3.198 115.874 119.070 0.004 0.000 3.042 200 H HA 0.404 4.960 4.556 -0.001 0.000 0.346 200 H C -0.539 174.838 175.328 0.081 0.000 1.294 200 H CA -1.080 55.025 56.048 0.094 0.000 1.141 200 H CB 1.087 30.900 29.762 0.086 0.000 1.872 200 H HN -0.063 nan 8.280 nan 0.000 0.541 201 D N -0.090 120.439 120.400 0.214 0.000 2.470 201 D HA 0.058 4.698 4.640 -0.001 0.000 0.238 201 D C 0.149 176.527 176.300 0.131 0.000 1.054 201 D CA 0.767 54.842 54.000 0.126 0.000 0.896 201 D CB 1.550 42.550 40.800 0.332 0.000 1.118 201 D HN 0.482 nan 8.370 nan 0.000 0.497 202 T N -0.575 114.102 114.554 0.205 0.000 2.812 202 T HA 0.676 5.025 4.350 -0.001 0.000 0.294 202 T C -1.876 172.843 174.700 0.031 0.000 1.159 202 T CA -0.517 61.645 62.100 0.103 0.000 1.008 202 T CB 2.104 71.028 68.868 0.093 0.000 1.289 202 T HN 0.006 nan 8.240 nan 0.000 0.514 203 A N 1.447 124.202 122.820 -0.108 0.000 2.594 203 A HA 0.785 5.105 4.320 -0.001 0.000 0.295 203 A C -1.995 175.362 177.584 -0.378 0.000 1.071 203 A CA -0.659 51.172 52.037 -0.344 0.000 0.685 203 A CB 1.198 19.819 19.000 -0.633 0.000 1.285 203 A HN 0.753 nan 8.150 nan 0.000 0.405 204 L N 1.249 122.213 121.223 -0.432 0.000 2.313 204 L HA 0.604 4.943 4.340 -0.001 0.000 0.283 204 L C -0.408 176.246 176.870 -0.360 0.000 1.013 204 L CA -0.448 54.203 54.840 -0.316 0.000 0.816 204 L CB 2.178 44.117 42.059 -0.200 0.000 1.236 204 L HN 0.708 nan 8.230 nan 0.000 0.419 205 T N 1.528 115.925 114.554 -0.261 0.000 2.770 205 T HA 0.375 4.724 4.350 -0.001 0.000 0.283 205 T C 0.454 175.122 174.700 -0.053 0.000 0.988 205 T CA -0.562 61.425 62.100 -0.187 0.000 0.957 205 T CB 1.582 70.286 68.868 -0.273 0.000 0.930 205 T HN 0.734 nan 8.240 nan 0.000 0.443 206 G N 1.692 110.497 108.800 0.007 0.000 2.313 206 G HA2 0.512 4.471 3.960 -0.001 0.000 0.250 206 G HA3 0.512 4.471 3.960 -0.001 0.000 0.250 206 G C 0.308 175.245 174.900 0.061 0.000 1.281 206 G CA 0.152 45.269 45.100 0.029 0.000 0.917 206 G HN 1.036 nan 8.290 nan 0.000 0.501 207 G N 1.785 110.611 108.800 0.044 0.000 2.315 207 G HA2 0.284 4.244 3.960 -0.001 0.000 0.294 207 G HA3 0.284 4.244 3.960 -0.001 0.000 0.294 207 G C -0.942 173.977 174.900 0.032 0.000 1.300 207 G CA -1.139 43.991 45.100 0.050 0.000 0.843 207 G HN 0.645 nan 8.290 nan 0.000 0.527 208 N N 0.369 119.083 118.700 0.023 0.000 2.454 208 N HA 0.500 5.240 4.740 -0.001 0.000 0.260 208 N C 0.447 175.955 175.510 -0.002 0.000 1.218 208 N CA 1.061 54.112 53.050 0.003 0.000 0.904 208 N CB 1.366 39.849 38.487 -0.006 0.000 1.065 208 N HN 1.114 nan 8.380 nan 0.000 0.462 209 G N 1.102 109.890 108.800 -0.021 0.000 2.682 209 G HA2 0.520 4.479 3.960 -0.001 0.000 0.290 209 G HA3 0.520 4.479 3.960 -0.001 0.000 0.290 209 G C -3.171 171.651 174.900 -0.130 0.000 1.425 209 G CA -0.992 44.080 45.100 -0.047 0.000 0.807 209 G HN 0.283 nan 8.290 nan 0.000 0.482 210 P HA 0.408 nan 4.420 nan 0.000 0.280 210 P C -0.811 176.266 177.300 -0.371 0.000 1.244 210 P CA -0.124 62.641 63.100 -0.558 0.000 0.784 210 P CB 1.413 32.324 31.700 -1.316 0.000 0.913 211 R N 1.617 122.061 120.500 -0.093 0.000 2.740 211 R HA 0.497 4.836 4.340 -0.001 0.000 0.273 211 R C -0.902 175.527 176.300 0.215 0.000 0.998 211 R CA -1.246 54.854 56.100 0.000 0.000 0.900 211 R CB 1.858 32.152 30.300 -0.010 0.000 1.223 211 R HN 0.353 nan 8.270 nan 0.000 0.466 212 L N 3.107 124.416 121.223 0.144 0.000 2.281 212 L HA 0.203 4.542 4.340 -0.001 0.000 0.285 212 L C 1.162 178.054 176.870 0.037 0.000 1.074 212 L CA 0.234 55.152 54.840 0.130 0.000 0.817 212 L CB 0.512 42.604 42.059 0.054 0.000 1.168 212 L HN 0.640 nan 8.230 nan 0.000 0.434 213 H N 5.089 124.109 119.070 -0.084 0.000 2.307 213 H HA 0.049 4.605 4.556 -0.001 0.000 0.303 213 H C -0.324 174.998 175.328 -0.010 0.000 1.073 213 H CA 1.659 57.619 56.048 -0.146 0.000 1.338 213 H CB 0.403 29.994 29.762 -0.285 0.000 1.389 213 H HN 0.808 nan 8.280 nan 0.000 0.503 214 H N -3.121 116.051 119.070 0.171 0.000 2.950 214 H HA 0.331 4.886 4.556 -0.001 0.000 0.307 214 H C -1.650 173.775 175.328 0.161 0.000 1.403 214 H CA -0.759 55.398 56.048 0.182 0.000 1.145 214 H CB 0.781 30.738 29.762 0.325 0.000 1.844 214 H HN -0.073 nan 8.280 nan 0.000 0.515 215 V N 0.655 120.744 119.914 0.291 0.000 2.513 215 V HA 0.698 4.817 4.120 -0.001 0.000 0.299 215 V C 0.177 176.289 176.094 0.030 0.000 1.035 215 V CA -0.333 62.040 62.300 0.121 0.000 0.889 215 V CB 1.114 33.005 31.823 0.113 0.000 0.988 215 V HN 0.987 nan 8.190 nan 0.000 0.440 216 A N 4.269 126.854 122.820 -0.391 0.000 2.342 216 A HA 0.919 5.238 4.320 -0.001 0.000 0.323 216 A C -1.201 176.027 177.584 -0.593 0.000 1.125 216 A CA -0.362 51.404 52.037 -0.451 0.000 0.785 216 A CB 0.826 19.256 19.000 -0.950 0.000 1.221 216 A HN 0.606 nan 8.150 nan 0.000 0.463 217 F N 0.906 120.803 119.950 -0.088 0.000 2.492 217 F HA 0.550 5.076 4.527 -0.001 0.000 0.327 217 F C 0.895 176.719 175.800 0.039 0.000 1.079 217 F CA -0.127 57.855 58.000 -0.030 0.000 0.967 217 F CB 2.433 41.441 39.000 0.014 0.000 1.169 217 F HN 0.490 nan 8.300 nan 0.000 0.472 218 S N 0.219 116.063 115.700 0.240 0.000 2.646 218 S HA 0.628 5.098 4.470 -0.001 0.000 0.276 218 S C -0.054 174.618 174.600 0.120 0.000 1.222 218 S CA -0.773 57.555 58.200 0.213 0.000 1.014 218 S CB 1.439 64.751 63.200 0.187 0.000 0.991 218 S HN 0.708 nan 8.310 nan 0.000 0.533 219 T N -1.521 113.078 114.554 0.075 0.000 2.927 219 T HA 0.486 4.835 4.350 -0.001 0.000 0.286 219 T C 0.509 175.196 174.700 -0.022 0.000 1.040 219 T CA -0.635 61.443 62.100 -0.036 0.000 1.010 219 T CB 0.694 69.541 68.868 -0.035 0.000 1.177 219 T HN 0.601 nan 8.240 nan 0.000 0.546 220 H N -0.118 119.005 119.070 0.089 0.000 2.333 220 H HA 0.230 4.786 4.556 -0.000 0.000 0.302 220 H C 0.730 176.060 175.328 0.003 0.000 1.075 220 H CA 1.024 57.128 56.048 0.092 0.000 1.348 220 H CB 0.330 30.186 29.762 0.156 0.000 1.393 220 H HN 0.573 nan 8.280 nan 0.000 0.509 221 E N -0.543 119.658 120.200 0.001 0.000 2.392 221 E HA 0.191 4.541 4.350 -0.001 0.000 0.269 221 E C 0.134 176.549 176.600 -0.308 0.000 0.924 221 E CA -0.658 55.639 56.400 -0.171 0.000 0.784 221 E CB 2.084 31.641 29.700 -0.238 0.000 1.292 221 E HN 0.098 nan 8.360 nan 0.000 0.447 222 K N 0.316 120.518 120.400 -0.331 0.000 2.097 222 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 222 K C 1.900 178.305 176.600 -0.325 0.000 1.050 222 K CA 1.712 57.689 56.287 -0.516 0.000 0.938 222 K CB -0.299 31.634 32.500 -0.944 0.000 0.718 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.180 119.174 119.070 -0.126 0.000 2.489 223 H HA -0.007 4.548 4.556 -0.001 0.000 0.293 223 H C 1.219 176.548 175.328 0.001 0.000 1.066 223 H CA 1.635 57.655 56.048 -0.047 0.000 1.305 223 H CB -0.558 29.187 29.762 -0.028 0.000 1.386 223 H HN 0.237 nan 8.280 nan 0.000 0.551 224 N N 0.474 118.957 118.700 -0.361 0.000 2.166 224 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 224 N C 1.531 177.018 175.510 -0.038 0.000 1.019 224 N CA 1.612 54.580 53.050 -0.137 0.000 0.856 224 N CB -0.037 38.340 38.487 -0.185 0.000 0.993 224 N HN 0.349 nan 8.380 nan 0.000 0.426 225 I N 0.560 121.135 120.570 0.009 0.000 2.252 225 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 225 I C 1.597 177.778 176.117 0.106 0.000 1.102 225 I CA 0.606 61.962 61.300 0.094 0.000 1.385 225 I CB -0.192 37.955 38.000 0.245 0.000 1.064 225 I HN 0.132 nan 8.210 nan 0.000 0.414 226 I N 0.864 121.520 120.570 0.143 0.000 2.194 226 I HA -0.327 3.843 4.170 -0.001 0.000 0.246 226 I C 2.629 178.787 176.117 0.067 0.000 1.093 226 I CA 1.743 63.116 61.300 0.122 0.000 1.355 226 I CB -1.411 36.664 38.000 0.125 0.000 1.046 226 I HN 0.370 nan 8.210 nan 0.000 0.413 227 Q N 1.372 121.206 119.800 0.057 0.000 2.124 227 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 227 Q C 2.121 178.115 176.000 -0.009 0.000 0.977 227 Q CA 1.652 57.470 55.803 0.026 0.000 0.850 227 Q CB -0.455 28.302 28.738 0.032 0.000 0.901 227 Q HN 0.564 nan 8.270 nan 0.000 0.429 228 I N -0.308 120.249 120.570 -0.022 0.000 2.163 228 I HA -0.374 3.796 4.170 -0.001 0.000 0.243 228 I C 2.276 178.374 176.117 -0.032 0.000 1.085 228 I CA 1.038 62.307 61.300 -0.052 0.000 1.347 228 I CB -0.509 37.454 38.000 -0.062 0.000 1.044 228 I HN 0.332 nan 8.210 nan 0.000 0.408 229 C N 0.670 119.968 119.300 -0.003 0.000 2.413 229 C HA -0.190 4.270 4.460 -0.001 0.000 0.276 229 C C 2.501 177.493 174.990 0.004 0.000 1.236 229 C CA 0.837 59.858 59.018 0.006 0.000 1.735 229 C CB -1.061 26.691 27.740 0.021 0.000 2.031 229 C HN 0.529 nan 8.230 nan 0.000 0.474 230 D N 0.467 120.872 120.400 0.007 0.000 2.117 230 D HA -0.141 4.499 4.640 -0.001 0.000 0.197 230 D C 2.143 178.438 176.300 -0.009 0.000 0.987 230 D CA 1.210 55.212 54.000 0.004 0.000 0.829 230 D CB -0.478 40.328 40.800 0.009 0.000 0.961 230 D HN 0.547 nan 8.370 nan 0.000 0.460 231 K N 0.095 120.482 120.400 -0.022 0.000 2.057 231 K HA -0.060 4.260 4.320 -0.001 0.000 0.207 231 K C 2.171 178.751 176.600 -0.034 0.000 1.049 231 K CA 0.842 57.107 56.287 -0.037 0.000 0.931 231 K CB -0.009 32.453 32.500 -0.064 0.000 0.714 231 K HN 0.056 nan 8.250 nan 0.000 0.440 232 M N -0.312 119.270 119.600 -0.031 0.000 2.229 232 M HA -0.055 4.425 4.480 -0.001 0.000 0.264 232 M C 2.175 178.473 176.300 -0.002 0.000 1.063 232 M CA 1.505 56.796 55.300 -0.016 0.000 1.114 232 M CB -0.226 32.372 32.600 -0.003 0.000 1.387 232 M HN 0.362 nan 8.290 nan 0.000 0.420 233 G N 0.177 108.976 108.800 -0.001 0.000 2.404 233 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.215 233 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.215 233 G C 1.640 176.539 174.900 -0.001 0.000 1.174 233 G CA 0.911 46.013 45.100 0.002 0.000 0.780 233 G HN 0.523 nan 8.290 nan 0.000 0.537 234 A N 0.486 123.303 122.820 -0.006 0.000 1.933 234 A HA 0.152 4.471 4.320 -0.001 0.000 0.218 234 A C 2.285 179.864 177.584 -0.008 0.000 1.175 234 A CA 0.983 53.015 52.037 -0.008 0.000 0.628 234 A CB -0.332 18.661 19.000 -0.012 0.000 0.814 234 A HN 0.350 nan 8.150 nan 0.000 0.444 235 L N -1.624 119.592 121.223 -0.011 0.000 2.610 235 L HA 0.035 4.374 4.340 -0.001 0.000 0.232 235 L C 0.580 177.450 176.870 -0.000 0.000 1.149 235 L CA -0.087 54.748 54.840 -0.008 0.000 0.872 235 L CB -0.147 41.903 42.059 -0.014 0.000 0.992 235 L HN 0.300 nan 8.230 nan 0.000 0.447 236 R N 0.870 121.371 120.500 0.002 0.000 3.422 236 R HA -0.174 4.165 4.340 -0.001 0.000 0.267 236 R C 0.333 176.639 176.300 0.009 0.000 1.074 236 R CA 0.998 57.101 56.100 0.005 0.000 0.718 236 R CB -2.229 28.073 30.300 0.003 0.000 1.157 236 R HN 0.597 nan 8.270 nan 0.000 0.440 237 I N -2.907 117.672 120.570 0.014 0.000 3.569 237 I HA 0.172 4.341 4.170 -0.001 0.000 0.334 237 I C 1.421 177.557 176.117 0.031 0.000 1.570 237 I CA 0.076 61.392 61.300 0.026 0.000 1.082 237 I CB 0.927 38.953 38.000 0.044 0.000 1.323 237 I HN 0.023 nan 8.210 nan 0.000 0.489 238 S N 0.544 116.256 115.700 0.021 0.000 2.469 238 S HA -0.206 4.264 4.470 -0.001 0.000 0.238 238 S C 1.499 176.113 174.600 0.023 0.000 0.998 238 S CA 1.217 59.430 58.200 0.022 0.000 0.957 238 S CB -0.565 62.644 63.200 0.014 0.000 0.764 238 S HN 0.731 nan 8.310 nan 0.000 0.514 239 D N 1.140 121.551 120.400 0.018 0.000 2.348 239 D HA -0.093 4.546 4.640 -0.001 0.000 0.216 239 D C 1.493 177.805 176.300 0.019 0.000 0.970 239 D CA 0.349 54.357 54.000 0.012 0.000 0.889 239 D CB -0.284 40.518 40.800 0.003 0.000 0.912 239 D HN 0.289 nan 8.370 nan 0.000 0.524 240 R N 0.207 120.729 120.500 0.037 0.000 2.334 240 R HA 0.310 4.649 4.340 -0.001 0.000 0.216 240 R C 0.529 176.882 176.300 0.088 0.000 0.905 240 R CA -0.344 55.787 56.100 0.052 0.000 1.064 240 R CB 0.052 30.397 30.300 0.076 0.000 1.046 240 R HN 0.300 nan 8.270 nan 0.000 0.508 241 I N 1.683 122.298 120.570 0.075 0.000 2.363 241 I HA 0.006 4.176 4.170 -0.001 0.000 0.292 241 I C 1.708 177.878 176.117 0.089 0.000 1.075 241 I CA 0.140 61.492 61.300 0.087 0.000 1.333 241 I CB 0.956 38.991 38.000 0.057 0.000 1.415 241 I HN 0.113 nan 8.210 nan 0.000 0.502 242 E N 6.764 127.046 120.200 0.138 0.000 2.060 242 E HA 0.038 4.387 4.350 -0.001 0.000 0.189 242 E C 0.715 177.401 176.600 0.143 0.000 0.974 242 E CA 0.460 56.942 56.400 0.137 0.000 0.808 242 E CB 0.594 30.402 29.700 0.180 0.000 0.768 242 E HN 0.571 nan 8.360 nan 0.000 0.453 243 R N -1.208 119.423 120.500 0.219 0.000 2.536 243 R HA 0.421 4.760 4.340 -0.001 0.000 0.269 243 R C -0.808 175.630 176.300 0.229 0.000 1.113 243 R CA 0.326 56.552 56.100 0.210 0.000 0.948 243 R CB 1.546 31.984 30.300 0.230 0.000 1.237 243 R HN 0.292 nan 8.270 nan 0.000 0.441 244 G N 3.229 112.068 108.800 0.066 0.000 2.526 244 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.250 244 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.250 244 G C -2.727 172.085 174.900 -0.147 0.000 1.289 244 G CA -0.548 44.446 45.100 -0.178 0.000 0.947 244 G HN 0.575 nan 8.290 nan 0.000 0.517 245 P HA 0.593 nan 4.420 nan 0.000 0.274 245 P C 0.400 177.171 177.300 -0.880 0.000 1.246 245 P CA 0.787 63.527 63.100 -0.601 0.000 0.795 245 P CB 1.363 32.839 31.700 -0.373 0.000 1.006 246 G N -0.055 107.637 108.800 -1.847 0.000 2.663 246 G HA2 0.537 4.496 3.960 -0.001 0.000 0.299 246 G HA3 0.537 4.496 3.960 -0.001 0.000 0.299 246 G C -1.615 172.061 174.900 -2.040 0.000 1.372 246 G CA -0.802 43.172 45.100 -1.877 0.000 0.781 246 G HN 0.605 nan 8.290 nan 0.000 0.491 247 R N 0.154 119.567 120.500 -1.811 0.000 2.338 247 R HA 0.484 4.824 4.340 -0.001 0.000 0.317 247 R C -0.454 175.631 176.300 -0.358 0.000 0.968 247 R CA -0.615 54.976 56.100 -0.848 0.000 0.849 247 R CB 0.115 30.006 30.300 -0.683 0.000 1.128 247 R HN 0.544 nan 8.270 nan 0.000 0.448 248 H N 2.318 121.348 119.070 -0.067 0.000 2.707 248 H HA 0.131 4.686 4.556 -0.001 0.000 0.359 248 H C 0.991 176.143 175.328 -0.294 0.000 1.113 248 H CA 0.945 56.862 56.048 -0.219 0.000 1.422 248 H CB 1.577 31.173 29.762 -0.276 0.000 1.443 248 H HN 0.900 nan 8.280 nan 0.000 0.591 249 G N 2.359 111.013 108.800 -0.244 0.000 2.607 249 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.215 249 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.215 249 G C 0.190 174.662 174.900 -0.713 0.000 1.275 249 G CA 0.022 44.821 45.100 -0.503 0.000 0.842 249 G HN 0.470 nan 8.290 nan 0.000 0.555 250 V N 2.090 121.284 119.914 -1.201 0.000 2.539 250 V HA 0.220 4.340 4.120 -0.001 0.000 0.300 250 V C 1.475 177.167 176.094 -0.670 0.000 1.019 250 V CA 1.706 63.402 62.300 -1.008 0.000 1.160 250 V CB 0.332 31.248 31.823 -1.512 0.000 0.901 250 V HN 1.436 nan 8.190 nan 0.000 0.481 251 S N 3.090 118.573 115.700 -0.362 0.000 2.000 251 S HA -0.312 4.157 4.470 -0.001 0.000 0.243 251 S C 0.996 175.611 174.600 0.025 0.000 1.092 251 S CA 1.343 59.443 58.200 -0.167 0.000 1.426 251 S CB -1.810 61.274 63.200 -0.193 0.000 1.779 251 S HN 1.975 nan 8.310 nan 0.000 0.565 252 N N 1.011 119.682 118.700 -0.048 0.000 2.778 252 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 252 N C -0.027 175.447 175.510 -0.059 0.000 1.069 252 N CA 2.083 55.084 53.050 -0.081 0.000 0.831 252 N CB -1.637 36.845 38.487 -0.008 0.000 1.142 252 N HN 1.894 nan 8.380 nan 0.000 0.573 253 A N -0.238 122.540 122.820 -0.070 0.000 2.302 253 A HA 0.541 4.861 4.320 -0.001 0.000 0.285 253 A C -0.040 177.497 177.584 -0.078 0.000 1.105 253 A CA -0.417 51.491 52.037 -0.216 0.000 0.816 253 A CB 0.223 18.698 19.000 -0.874 0.000 1.067 253 A HN 0.321 nan 8.150 nan 0.000 0.489 254 F N 2.224 122.043 119.950 -0.218 0.000 2.412 254 F HA 0.548 5.074 4.527 -0.000 0.000 0.348 254 F C -0.174 175.516 175.800 -0.182 0.000 1.102 254 F CA 0.235 58.109 58.000 -0.210 0.000 1.196 254 F CB 0.597 39.517 39.000 -0.133 0.000 1.144 254 F HN 0.617 nan 8.300 nan 0.000 0.541 255 Y N 4.496 124.329 120.300 -0.779 0.000 2.644 255 Y HA 0.803 5.352 4.550 -0.001 0.000 0.338 255 Y C -2.341 173.205 175.900 -0.589 0.000 1.119 255 Y CA -1.853 55.904 58.100 -0.572 0.000 1.060 255 Y CB 1.286 39.289 38.460 -0.761 0.000 1.294 255 Y HN 0.693 nan 8.280 nan 0.000 0.472 256 L N 1.712 122.775 121.223 -0.266 0.000 2.545 256 L HA 0.588 4.928 4.340 -0.001 0.000 0.258 256 L C -2.429 174.299 176.870 -0.237 0.000 0.942 256 L CA -0.879 53.832 54.840 -0.216 0.000 0.855 256 L CB 2.072 44.053 42.059 -0.130 0.000 1.374 256 L HN 0.709 nan 8.230 nan 0.000 0.411 257 Y N 5.279 125.700 120.300 0.202 0.000 2.341 257 Y HA 0.751 5.301 4.550 -0.001 0.000 0.338 257 Y C 0.244 176.242 175.900 0.165 0.000 0.965 257 Y CA -0.641 57.586 58.100 0.212 0.000 1.108 257 Y CB 1.604 40.249 38.460 0.309 0.000 1.180 257 Y HN 0.586 nan 8.280 nan 0.000 0.458 258 I N 0.755 121.508 120.570 0.305 0.000 3.002 258 I HA 0.732 4.902 4.170 -0.001 0.000 0.310 258 I C -1.655 174.596 176.117 0.224 0.000 1.087 258 I CA -1.390 60.060 61.300 0.250 0.000 1.017 258 I CB 2.603 40.758 38.000 0.258 0.000 1.226 258 I HN 0.426 nan 8.210 nan 0.000 0.443 259 L N 3.241 124.538 121.223 0.123 0.000 2.333 259 L HA 0.406 4.745 4.340 -0.001 0.000 0.280 259 L C -0.433 176.194 176.870 -0.406 0.000 1.004 259 L CA -0.766 54.043 54.840 -0.051 0.000 0.820 259 L CB 1.543 43.566 42.059 -0.060 0.000 1.247 259 L HN 0.698 nan 8.230 nan 0.000 0.416 260 D N 3.866 123.903 120.400 -0.605 0.000 2.384 260 D HA 0.138 4.778 4.640 -0.001 0.000 0.244 260 D C -2.023 173.861 176.300 -0.693 0.000 1.251 260 D CA -1.860 51.383 54.000 -1.262 0.000 0.961 260 D CB 0.698 41.040 40.800 -0.763 0.000 1.116 260 D HN 0.136 nan 8.370 nan 0.000 0.484 261 P HA -0.093 nan 4.420 nan 0.000 0.218 261 P C 0.221 177.387 177.300 -0.222 0.000 1.146 261 P CA 1.256 64.181 63.100 -0.291 0.000 0.813 261 P CB 0.132 31.733 31.700 -0.167 0.000 0.778 262 D N -1.757 118.495 120.400 -0.246 0.000 2.358 262 D HA 0.086 4.725 4.640 -0.001 0.000 0.224 262 D C 0.068 176.125 176.300 -0.405 0.000 1.123 262 D CA -0.012 53.800 54.000 -0.313 0.000 0.833 262 D CB -0.621 39.949 40.800 -0.382 0.000 0.946 262 D HN 0.017 nan 8.370 nan 0.000 0.505 263 N N 0.838 119.359 118.700 -0.299 0.000 2.741 263 N HA -0.177 4.563 4.740 -0.001 0.000 0.251 263 N C -0.530 174.871 175.510 -0.182 0.000 1.112 263 N CA 0.530 53.446 53.050 -0.224 0.000 0.750 263 N CB -1.056 37.324 38.487 -0.178 0.000 1.119 263 N HN 0.383 nan 8.380 nan 0.000 0.561 264 H N 0.613 119.642 119.070 -0.069 0.000 2.886 264 H HA 0.148 4.704 4.556 -0.001 0.000 0.329 264 H C 1.033 176.375 175.328 0.024 0.000 1.044 264 H CA 0.164 56.208 56.048 -0.007 0.000 1.456 264 H CB 0.553 30.353 29.762 0.063 0.000 1.464 264 H HN 0.220 nan 8.280 nan 0.000 0.573 265 R N 3.607 124.217 120.500 0.184 0.000 2.297 265 R HA 0.290 4.629 4.340 -0.001 0.000 0.308 265 R C -0.867 175.626 176.300 0.322 0.000 1.029 265 R CA -0.597 55.617 56.100 0.190 0.000 0.929 265 R CB 0.386 30.735 30.300 0.082 0.000 1.046 265 R HN 0.403 nan 8.270 nan 0.000 0.461 266 I N 3.416 124.196 120.570 0.350 0.000 2.465 266 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 266 I C -0.136 176.177 176.117 0.326 0.000 1.014 266 I CA -0.581 60.954 61.300 0.392 0.000 1.093 266 I CB 1.675 39.950 38.000 0.457 0.000 1.267 266 I HN 0.750 nan 8.210 nan 0.000 0.431 267 E N 6.168 126.518 120.200 0.251 0.000 2.204 267 E HA 0.534 4.883 4.350 -0.001 0.000 0.276 267 E C -1.285 175.382 176.600 0.111 0.000 0.974 267 E CA -0.653 55.772 56.400 0.042 0.000 0.815 267 E CB 1.635 31.260 29.700 -0.126 0.000 1.119 267 E HN 0.316 nan 8.360 nan 0.000 0.393 268 I N 3.926 124.536 120.570 0.067 0.000 2.441 268 I HA 0.369 4.538 4.170 -0.001 0.000 0.295 268 I C -0.773 175.468 176.117 0.207 0.000 0.994 268 I CA -0.719 60.668 61.300 0.146 0.000 1.144 268 I CB 0.858 38.911 38.000 0.088 0.000 1.314 268 I HN 0.616 nan 8.210 nan 0.000 0.445 269 Y N 3.541 123.900 120.300 0.097 0.000 2.479 269 Y HA 0.572 5.121 4.550 -0.001 0.000 0.338 269 Y C -0.747 175.247 175.900 0.156 0.000 1.055 269 Y CA -0.291 57.901 58.100 0.154 0.000 1.023 269 Y CB 2.122 40.705 38.460 0.205 0.000 1.287 269 Y HN 0.695 nan 8.280 nan 0.000 0.447 270 T N 4.611 119.131 114.554 -0.057 0.000 2.885 270 T HA 0.314 4.663 4.350 -0.001 0.000 0.322 270 T C -1.525 173.113 174.700 -0.105 0.000 1.387 270 T CA -0.244 61.854 62.100 -0.004 0.000 1.041 270 T CB 1.405 70.314 68.868 0.068 0.000 1.287 270 T HN 0.829 nan 8.240 nan 0.000 0.491 271 Q N 1.416 121.207 119.800 -0.016 0.000 2.470 271 Q HA -0.141 4.198 4.340 -0.001 0.000 0.290 271 Q C -0.438 175.554 176.000 -0.014 0.000 1.353 271 Q CA 0.995 56.804 55.803 0.011 0.000 0.787 271 Q CB -1.294 27.458 28.738 0.023 0.000 1.158 271 Q HN 0.866 nan 8.270 nan 0.000 0.426 272 D N -0.136 120.238 120.400 -0.043 0.000 2.376 272 D HA 0.295 4.935 4.640 -0.001 0.000 0.268 272 D C 0.359 176.707 176.300 0.081 0.000 1.252 272 D CA 0.024 54.022 54.000 -0.004 0.000 1.041 272 D CB 0.257 41.033 40.800 -0.038 0.000 1.109 272 D HN 0.257 nan 8.370 nan 0.000 0.552 273 Y N -3.429 116.903 120.300 0.053 0.000 2.650 273 Y HA 0.510 5.059 4.550 -0.001 0.000 0.331 273 Y C -0.634 175.318 175.900 0.088 0.000 1.082 273 Y CA -1.962 56.179 58.100 0.068 0.000 1.171 273 Y CB 0.288 38.771 38.460 0.039 0.000 1.326 273 Y HN 0.394 nan 8.280 nan 0.000 0.513 274 Y N 1.488 121.892 120.300 0.173 0.000 2.335 274 Y HA 0.375 4.925 4.550 0.000 0.000 0.331 274 Y C 0.740 176.680 175.900 0.067 0.000 1.094 274 Y CA 0.256 58.392 58.100 0.060 0.000 1.253 274 Y CB 1.322 39.826 38.460 0.073 0.000 1.203 274 Y HN 0.846 nan 8.280 nan 0.000 0.508 275 T N 0.361 114.432 114.554 -0.805 0.000 3.145 275 T HA 0.208 4.557 4.350 -0.001 0.000 0.281 275 T C 1.456 175.647 174.700 -0.849 0.000 1.003 275 T CA 0.188 61.855 62.100 -0.722 0.000 0.901 275 T CB -0.016 68.412 68.868 -0.733 0.000 1.112 275 T HN 0.756 nan 8.240 nan 0.000 0.535 276 G N 1.183 109.118 108.800 -1.442 0.000 2.509 276 G HA2 0.027 3.987 3.960 -0.001 0.000 0.218 276 G HA3 0.027 3.987 3.960 -0.001 0.000 0.218 276 G C 0.115 174.939 174.900 -0.126 0.000 1.124 276 G CA 0.007 44.772 45.100 -0.558 0.000 0.776 276 G HN 0.450 nan 8.290 nan 0.000 0.547 277 D N 0.303 120.633 120.400 -0.116 0.000 2.350 277 D HA 0.231 4.871 4.640 -0.001 0.000 0.249 277 D C -1.033 175.299 176.300 0.053 0.000 1.119 277 D CA -1.917 52.136 54.000 0.088 0.000 0.886 277 D CB 1.831 42.729 40.800 0.163 0.000 1.195 277 D HN 0.034 nan 8.370 nan 0.000 0.437 278 P HA -0.079 nan 4.420 nan 0.000 0.226 278 P C 0.178 177.509 177.300 0.052 0.000 1.153 278 P CA 0.761 63.892 63.100 0.052 0.000 0.777 278 P CB 0.306 32.029 31.700 0.038 0.000 0.794 279 D N -1.466 118.966 120.400 0.054 0.000 2.427 279 D HA 0.002 4.641 4.640 -0.001 0.000 0.224 279 D C 0.211 176.544 176.300 0.055 0.000 1.157 279 D CA -0.907 53.123 54.000 0.050 0.000 0.828 279 D CB -1.569 39.258 40.800 0.044 0.000 0.974 279 D HN -0.040 nan 8.370 nan 0.000 0.498 280 N N 2.090 120.825 118.700 0.059 0.000 2.223 280 N HA -0.036 4.703 4.740 -0.001 0.000 0.271 280 N C -2.374 173.177 175.510 0.068 0.000 1.315 280 N CA -0.541 52.545 53.050 0.060 0.000 0.835 280 N CB 0.407 38.920 38.487 0.043 0.000 1.066 280 N HN -0.036 nan 8.380 nan 0.000 0.486 281 P HA 0.035 nan 4.420 nan 0.000 0.266 281 P C -0.519 176.817 177.300 0.059 0.000 1.215 281 P CA -0.141 62.982 63.100 0.040 0.000 0.763 281 P CB 0.313 32.017 31.700 0.006 0.000 0.806 282 T N 1.604 116.196 114.554 0.064 0.000 2.860 282 T HA 0.484 4.834 4.350 -0.001 0.000 0.299 282 T C 0.216 174.951 174.700 0.059 0.000 1.045 282 T CA -0.454 61.697 62.100 0.086 0.000 1.071 282 T CB 0.309 69.231 68.868 0.090 0.000 0.985 282 T HN 0.159 nan 8.240 nan 0.000 0.537 283 I N 1.410 122.032 120.570 0.086 0.000 2.499 283 I HA 0.318 4.488 4.170 -0.001 0.000 0.288 283 I C -0.219 175.962 176.117 0.105 0.000 1.048 283 I CA -0.837 60.485 61.300 0.036 0.000 1.062 283 I CB 2.395 40.419 38.000 0.040 0.000 1.238 283 I HN 0.665 nan 8.210 nan 0.000 0.426 284 T N 4.251 118.826 114.554 0.035 0.000 2.779 284 T HA 0.419 4.769 4.350 -0.001 0.000 0.280 284 T C -1.015 173.728 174.700 0.072 0.000 0.987 284 T CA -0.406 61.776 62.100 0.137 0.000 0.966 284 T CB 0.600 69.542 68.868 0.123 0.000 0.933 284 T HN 0.267 nan 8.240 nan 0.000 0.442 285 W N 2.300 123.649 121.300 0.083 0.000 2.512 285 W HA 0.439 5.098 4.660 -0.001 0.000 0.335 285 W C 0.717 177.309 176.519 0.121 0.000 1.088 285 W CA -0.950 56.450 57.345 0.091 0.000 1.236 285 W CB 0.579 30.065 29.460 0.044 0.000 1.307 285 W HN 0.484 nan 8.180 nan 0.000 0.567 286 N N 1.327 120.248 118.700 0.369 0.000 2.520 286 N HA -0.014 4.726 4.740 -0.001 0.000 0.273 286 N C 0.819 176.440 175.510 0.184 0.000 1.155 286 N CA -0.002 53.238 53.050 0.317 0.000 0.967 286 N CB 1.747 40.494 38.487 0.433 0.000 1.092 286 N HN 0.499 nan 8.380 nan 0.000 0.457 287 V N 4.439 124.361 119.914 0.013 0.000 2.594 287 V HA -0.170 3.949 4.120 -0.001 0.000 0.253 287 V C 1.478 177.335 176.094 -0.396 0.000 1.069 287 V CA 1.654 63.759 62.300 -0.324 0.000 1.082 287 V CB -0.766 30.540 31.823 -0.861 0.000 0.680 287 V HN 0.687 nan 8.190 nan 0.000 0.469 288 H N -1.172 117.884 119.070 -0.024 0.000 2.539 288 H HA 0.163 4.718 4.556 -0.001 0.000 0.269 288 H C 0.515 175.449 175.328 -0.658 0.000 0.980 288 H CA 0.260 56.244 56.048 -0.106 0.000 1.152 288 H CB 0.054 29.989 29.762 0.288 0.000 1.407 288 H HN 0.427 nan 8.280 nan 0.000 0.564 289 D N 1.647 121.691 120.400 -0.594 0.000 2.346 289 D HA -0.080 4.559 4.640 -0.001 0.000 0.260 289 D C 0.992 177.034 176.300 -0.430 0.000 1.252 289 D CA -0.011 53.447 54.000 -0.904 0.000 0.895 289 D CB 0.415 41.158 40.800 -0.094 0.000 1.097 289 D HN 0.088 nan 8.370 nan 0.000 0.489 290 N N 2.847 121.284 118.700 -0.439 0.000 2.571 290 N HA -0.093 4.647 4.740 -0.001 0.000 0.189 290 N C 0.840 176.302 175.510 -0.081 0.000 1.154 290 N CA 0.754 53.694 53.050 -0.183 0.000 0.907 290 N CB 0.212 38.656 38.487 -0.072 0.000 0.977 290 N HN 0.484 nan 8.380 nan 0.000 0.449 291 Q N -0.822 118.965 119.800 -0.022 0.000 2.247 291 Q HA 0.104 4.444 4.340 -0.001 0.000 0.204 291 Q C 1.444 177.504 176.000 0.100 0.000 0.872 291 Q CA -0.221 55.632 55.803 0.084 0.000 0.951 291 Q CB 0.485 29.259 28.738 0.060 0.000 1.099 291 Q HN 0.476 nan 8.270 nan 0.000 0.501 292 R N 0.047 120.493 120.500 -0.089 0.000 2.119 292 R HA 0.031 4.371 4.340 -0.001 0.000 0.222 292 R C 1.608 177.541 176.300 -0.612 0.000 1.088 292 R CA 0.738 56.510 56.100 -0.547 0.000 0.984 292 R CB 0.124 30.271 30.300 -0.255 0.000 0.884 292 R HN 0.048 nan 8.270 nan 0.000 0.447 293 R N -0.021 120.285 120.500 -0.324 0.000 2.121 293 R HA 0.097 4.437 4.340 -0.001 0.000 0.206 293 R C -0.249 175.936 176.300 -0.192 0.000 1.094 293 R CA 0.662 56.580 56.100 -0.304 0.000 1.055 293 R CB 0.263 30.376 30.300 -0.312 0.000 0.964 293 R HN 0.138 nan 8.270 nan 0.000 0.473 294 D N -0.279 120.045 120.400 -0.127 0.000 2.440 294 D HA 0.025 4.664 4.640 -0.001 0.000 0.239 294 D C 0.294 176.599 176.300 0.009 0.000 1.084 294 D CA -0.428 53.541 54.000 -0.052 0.000 0.843 294 D CB 0.672 41.459 40.800 -0.021 0.000 1.097 294 D HN 0.165 nan 8.370 nan 0.000 0.531 295 W N 4.523 125.662 121.300 -0.268 0.000 2.387 295 W HA -0.132 4.527 4.660 -0.001 0.000 0.272 295 W C -0.008 176.575 176.519 0.108 0.000 1.224 295 W CA 0.276 57.553 57.345 -0.112 0.000 1.210 295 W CB 0.129 29.500 29.460 -0.149 0.000 1.125 295 W HN 0.614 nan 8.180 nan 0.000 0.572 296 W N 0.135 121.485 121.300 0.083 0.000 3.256 296 W HA 0.282 4.942 4.660 -0.001 0.000 0.269 296 W C 1.843 178.333 176.519 -0.048 0.000 1.310 296 W CA 0.663 57.988 57.345 -0.034 0.000 1.673 296 W CB -1.342 28.131 29.460 0.023 0.000 1.115 296 W HN 0.206 nan 8.180 nan 0.000 0.686 297 G N 0.895 109.772 108.800 0.130 0.000 2.159 297 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.256 297 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.256 297 G C 0.358 175.283 174.900 0.042 0.000 0.977 297 G CA -0.144 44.992 45.100 0.060 0.000 0.652 297 G HN 0.145 nan 8.290 nan 0.000 0.531 298 N N 1.957 120.711 118.700 0.089 0.000 2.441 298 N HA 0.326 5.066 4.740 -0.001 0.000 0.251 298 N C -2.010 173.497 175.510 -0.006 0.000 1.242 298 N CA -0.641 52.448 53.050 0.065 0.000 0.898 298 N CB 0.862 39.415 38.487 0.110 0.000 1.100 298 N HN 0.250 nan 8.380 nan 0.000 0.443 299 P HA 0.052 nan 4.420 nan 0.000 0.275 299 P C -0.452 176.808 177.300 -0.067 0.000 1.227 299 P CA -0.237 62.837 63.100 -0.044 0.000 0.781 299 P CB 0.689 32.388 31.700 -0.001 0.000 0.906 300 V N 4.159 124.024 119.914 -0.082 0.000 2.427 300 V HA 0.026 4.146 4.120 -0.001 0.000 0.268 300 V C 1.056 177.101 176.094 -0.081 0.000 1.046 300 V CA -0.530 61.663 62.300 -0.178 0.000 0.970 300 V CB 0.678 32.326 31.823 -0.292 0.000 1.001 300 V HN 0.441 nan 8.190 nan 0.000 0.476 301 V N 5.668 125.527 119.914 -0.092 0.000 2.617 301 V HA 0.142 4.262 4.120 -0.001 0.000 0.304 301 V C -0.704 175.424 176.094 0.057 0.000 1.040 301 V CA -0.698 61.593 62.300 -0.016 0.000 1.149 301 V CB 0.300 32.119 31.823 -0.007 0.000 0.914 301 V HN 0.716 nan 8.190 nan 0.000 0.487 302 P HA -0.155 nan 4.420 nan 0.000 0.218 302 P C 1.811 179.216 177.300 0.174 0.000 1.148 302 P CA 2.027 65.245 63.100 0.196 0.000 0.822 302 P CB -0.019 31.764 31.700 0.138 0.000 0.784 303 S N -2.205 113.555 115.700 0.099 0.000 2.419 303 S HA -0.178 4.291 4.470 -0.001 0.000 0.233 303 S C 1.948 176.574 174.600 0.042 0.000 1.016 303 S CA 0.420 58.654 58.200 0.057 0.000 0.974 303 S CB -1.697 61.515 63.200 0.021 0.000 0.786 303 S HN 0.200 nan 8.310 nan 0.000 0.492 304 W N 1.266 122.485 121.300 -0.135 0.000 2.363 304 W HA -0.031 4.628 4.660 -0.001 0.000 0.296 304 W C 1.488 177.952 176.519 -0.092 0.000 1.212 304 W CA 1.125 58.342 57.345 -0.213 0.000 1.260 304 W CB -0.227 28.983 29.460 -0.416 0.000 1.131 304 W HN 0.313 nan 8.180 nan 0.000 0.530 305 Y N -0.858 119.624 120.300 0.303 0.000 2.420 305 Y HA -0.050 4.499 4.550 -0.001 0.000 0.292 305 Y C 2.754 178.695 175.900 0.068 0.000 1.119 305 Y CA 1.733 59.952 58.100 0.199 0.000 1.229 305 Y CB -1.022 37.555 38.460 0.196 0.000 1.026 305 Y HN 0.007 nan 8.280 nan 0.000 0.554 306 T N -3.655 110.998 114.554 0.165 0.000 3.023 306 T HA 0.116 4.465 4.350 -0.001 0.000 0.249 306 T C 0.423 175.118 174.700 -0.008 0.000 1.050 306 T CA 0.054 62.203 62.100 0.081 0.000 1.088 306 T CB 0.134 69.048 68.868 0.076 0.000 0.946 306 T HN -0.130 nan 8.240 nan 0.000 0.480 307 E N 1.575 121.728 120.200 -0.077 0.000 2.191 307 E HA 0.783 5.133 4.350 -0.001 0.000 0.278 307 E C -0.644 175.806 176.600 -0.250 0.000 0.972 307 E CA -0.569 55.750 56.400 -0.134 0.000 0.804 307 E CB 1.844 31.469 29.700 -0.126 0.000 1.110 307 E HN 0.559 nan 8.360 nan 0.000 0.394 308 A N 1.573 124.281 122.820 -0.187 0.000 2.601 308 A HA 0.551 4.871 4.320 -0.001 0.000 0.291 308 A C -0.775 176.754 177.584 -0.091 0.000 1.075 308 A CA -0.725 51.191 52.037 -0.202 0.000 0.671 308 A CB 1.203 20.102 19.000 -0.168 0.000 1.277 308 A HN 0.403 nan 8.150 nan 0.000 0.417 309 S N 0.880 116.562 115.700 -0.030 0.000 2.565 309 S HA 0.347 4.816 4.470 -0.001 0.000 0.274 309 S C 0.141 174.745 174.600 0.005 0.000 1.309 309 S CA -0.466 57.758 58.200 0.040 0.000 1.043 309 S CB 0.656 63.983 63.200 0.212 0.000 0.939 309 S HN 0.563 nan 8.310 nan 0.000 0.504 310 K N 1.244 121.640 120.400 -0.006 0.000 2.440 310 K HA 0.219 4.538 4.320 -0.001 0.000 0.270 310 K C 0.054 176.625 176.600 -0.049 0.000 0.980 310 K CA -0.179 56.083 56.287 -0.041 0.000 0.953 310 K CB 0.232 32.709 32.500 -0.038 0.000 0.925 310 K HN 0.457 nan 8.250 nan 0.000 0.497 311 V N 0.485 120.330 119.914 -0.114 0.000 2.864 311 V HA 0.558 4.678 4.120 -0.001 0.000 0.314 311 V C -0.746 175.267 176.094 -0.135 0.000 1.073 311 V CA -1.108 61.111 62.300 -0.135 0.000 0.956 311 V CB 1.375 33.069 31.823 -0.217 0.000 1.023 311 V HN 0.565 nan 8.190 nan 0.000 0.435 312 L N 2.906 124.062 121.223 -0.113 0.000 2.344 312 L HA 0.593 4.933 4.340 -0.001 0.000 0.272 312 L C 0.053 176.858 176.870 -0.107 0.000 1.035 312 L CA -0.767 54.014 54.840 -0.097 0.000 0.807 312 L CB 1.602 43.617 42.059 -0.074 0.000 1.237 312 L HN 0.988 nan 8.230 nan 0.000 0.442 313 D N 0.764 121.110 120.400 -0.091 0.000 2.447 313 D HA 0.138 4.778 4.640 -0.001 0.000 0.265 313 D C 0.875 177.137 176.300 -0.063 0.000 1.250 313 D CA -0.449 53.502 54.000 -0.081 0.000 1.046 313 D CB 0.653 41.411 40.800 -0.070 0.000 1.095 313 D HN 0.361 nan 8.370 nan 0.000 0.555 314 L N -0.842 120.353 121.223 -0.047 0.000 2.465 314 L HA -0.005 4.334 4.340 -0.001 0.000 0.224 314 L C 0.788 177.661 176.870 0.005 0.000 1.145 314 L CA 0.780 55.604 54.840 -0.026 0.000 0.834 314 L CB -0.361 41.697 42.059 -0.002 0.000 0.944 314 L HN 0.331 nan 8.230 nan 0.000 0.451 315 D N 0.059 120.456 120.400 -0.005 0.000 2.349 315 D HA 0.103 4.742 4.640 -0.001 0.000 0.214 315 D C 1.560 177.858 176.300 -0.003 0.000 1.063 315 D CA 0.883 54.885 54.000 0.004 0.000 0.847 315 D CB 0.819 41.618 40.800 -0.002 0.000 0.933 315 D HN 0.318 nan 8.370 nan 0.000 0.513 316 G N 1.295 110.085 108.800 -0.016 0.000 2.132 316 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.234 316 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.234 316 G C 0.095 174.979 174.900 -0.027 0.000 0.989 316 G CA -0.397 44.691 45.100 -0.020 0.000 0.676 316 G HN 0.196 nan 8.290 nan 0.000 0.522 317 N N -0.185 118.495 118.700 -0.034 0.000 2.456 317 N HA 0.482 5.222 4.740 -0.001 0.000 0.296 317 N C 0.455 175.932 175.510 -0.054 0.000 1.102 317 N CA -0.452 52.575 53.050 -0.039 0.000 0.924 317 N CB 2.000 40.466 38.487 -0.035 0.000 1.186 317 N HN 0.034 nan 8.380 nan 0.000 0.492 318 V N 2.289 122.170 119.914 -0.054 0.000 2.540 318 V HA -0.063 4.056 4.120 -0.001 0.000 0.297 318 V C 0.878 176.921 176.094 -0.084 0.000 1.024 318 V CA 0.005 62.264 62.300 -0.069 0.000 1.105 318 V CB 0.171 31.959 31.823 -0.059 0.000 0.938 318 V HN 0.449 nan 8.190 nan 0.000 0.482 319 Q N 3.403 123.134 119.800 -0.115 0.000 2.311 319 Q HA 0.086 4.425 4.340 -0.001 0.000 0.272 319 Q C 0.377 176.303 176.000 -0.123 0.000 1.012 319 Q CA 0.238 55.959 55.803 -0.137 0.000 0.891 319 Q CB 0.638 29.251 28.738 -0.208 0.000 1.201 319 Q HN 0.807 nan 8.270 nan 0.000 0.391 320 E N 2.649 122.786 120.200 -0.105 0.000 2.392 320 E HA 0.053 4.402 4.350 -0.001 0.000 0.264 320 E C -0.637 175.903 176.600 -0.100 0.000 1.024 320 E CA -0.173 56.175 56.400 -0.088 0.000 0.903 320 E CB 0.539 30.196 29.700 -0.071 0.000 0.963 320 E HN 0.425 nan 8.360 nan 0.000 0.432 321 I N 5.128 125.648 120.570 -0.083 0.000 2.365 321 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 321 I C -0.065 176.015 176.117 -0.062 0.000 1.004 321 I CA -0.334 60.918 61.300 -0.080 0.000 1.311 321 I CB 0.991 38.950 38.000 -0.067 0.000 1.401 321 I HN 0.428 nan 8.210 nan 0.000 0.491 322 I N 6.176 126.710 120.570 -0.061 0.000 2.354 322 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 322 I C 0.166 176.264 176.117 -0.031 0.000 0.989 322 I CA -0.585 60.687 61.300 -0.045 0.000 1.188 322 I CB 1.035 39.006 38.000 -0.049 0.000 1.342 322 I HN 0.515 nan 8.210 nan 0.000 0.457 323 E N 5.629 125.815 120.200 -0.024 0.000 2.338 323 E HA 0.150 4.499 4.350 -0.001 0.000 0.272 323 E C -0.113 176.480 176.600 -0.011 0.000 1.029 323 E CA -0.515 55.876 56.400 -0.014 0.000 0.872 323 E CB 1.115 30.809 29.700 -0.011 0.000 1.015 323 E HN 0.402 nan 8.360 nan 0.000 0.417 324 R N 1.410 121.908 120.500 -0.004 0.000 2.442 324 R HA 0.003 4.343 4.340 -0.001 0.000 0.291 324 R C 0.958 177.254 176.300 -0.006 0.000 1.069 324 R CA 0.461 56.557 56.100 -0.005 0.000 1.022 324 R CB 0.470 30.771 30.300 0.003 0.000 0.976 324 R HN 0.632 nan 8.270 nan 0.000 0.443 325 T N -0.707 113.840 114.554 -0.013 0.000 3.023 325 T HA 0.073 4.423 4.350 -0.001 0.000 0.249 325 T C 0.333 175.024 174.700 -0.015 0.000 1.050 325 T CA -0.261 61.833 62.100 -0.010 0.000 1.088 325 T CB 0.141 69.002 68.868 -0.012 0.000 0.946 325 T HN 0.475 nan 8.240 nan 0.000 0.480 326 D N 2.800 123.179 120.400 -0.035 0.000 2.364 326 D HA 0.175 4.814 4.640 -0.001 0.000 0.236 326 D C -0.049 176.228 176.300 -0.038 0.000 1.221 326 D CA 0.048 54.009 54.000 -0.064 0.000 0.891 326 D CB 0.204 40.926 40.800 -0.130 0.000 1.190 326 D HN 0.253 nan 8.370 nan 0.000 0.449 327 D N -0.388 119.994 120.400 -0.029 0.000 2.478 327 D HA -0.008 4.632 4.640 -0.001 0.000 0.234 327 D C 0.140 176.536 176.300 0.160 0.000 1.154 327 D CA 0.367 54.418 54.000 0.086 0.000 0.874 327 D CB 0.372 41.287 40.800 0.190 0.000 1.198 327 D HN 0.072 nan 8.370 nan 0.000 0.455 328 S N 0.958 116.750 115.700 0.154 0.000 2.489 328 S HA 0.048 4.517 4.470 -0.001 0.000 0.277 328 S C 1.116 175.762 174.600 0.077 0.000 1.230 328 S CA -0.609 57.657 58.200 0.110 0.000 1.053 328 S CB 1.022 64.243 63.200 0.034 0.000 0.955 328 S HN 0.451 nan 8.310 nan 0.000 0.488 329 E N 3.837 124.057 120.200 0.034 0.000 2.097 329 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 329 E C 1.755 178.012 176.600 -0.571 0.000 1.000 329 E CA 1.548 57.748 56.400 -0.334 0.000 0.804 329 E CB -0.167 29.359 29.700 -0.289 0.000 0.740 329 E HN 0.863 nan 8.360 nan 0.000 0.454 330 L N 0.786 121.584 121.223 -0.708 0.000 1.989 330 L HA -0.221 4.119 4.340 -0.001 0.000 0.211 330 L C 2.312 179.061 176.870 -0.202 0.000 1.071 330 L CA 1.672 56.170 54.840 -0.569 0.000 0.749 330 L CB -0.222 41.676 42.059 -0.267 0.000 0.890 330 L HN 0.143 nan 8.230 nan 0.000 0.431 331 E N -0.254 119.885 120.200 -0.103 0.000 2.110 331 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 331 E C 2.174 178.786 176.600 0.021 0.000 0.988 331 E CA 1.754 58.150 56.400 -0.007 0.000 0.804 331 E CB -0.436 29.281 29.700 0.028 0.000 0.745 331 E HN 0.646 nan 8.360 nan 0.000 0.458 332 V N -0.486 119.425 119.914 -0.005 0.000 3.041 332 V HA -0.042 4.078 4.120 -0.001 0.000 0.260 332 V C 2.017 178.162 176.094 0.086 0.000 1.105 332 V CA 1.863 64.206 62.300 0.072 0.000 1.125 332 V CB -0.553 31.304 31.823 0.056 0.000 0.730 332 V HN 0.261 nan 8.190 nan 0.000 0.479 333 T N -0.587 113.944 114.554 -0.038 0.000 3.085 333 T HA 0.256 4.605 4.350 -0.001 0.000 0.241 333 T C 1.583 176.296 174.700 0.023 0.000 0.988 333 T CA 1.016 63.106 62.100 -0.016 0.000 1.117 333 T CB -0.035 68.756 68.868 -0.128 0.000 0.978 333 T HN 0.667 nan 8.240 nan 0.000 0.454 334 I N -0.803 119.774 120.570 0.013 0.000 4.240 334 I HA 0.581 4.751 4.170 -0.001 0.000 0.331 334 I C 1.094 177.250 176.117 0.065 0.000 1.381 334 I CA -0.914 60.414 61.300 0.046 0.000 1.136 334 I CB -0.028 38.010 38.000 0.063 0.000 1.137 334 I HN 0.230 nan 8.210 nan 0.000 0.411 335 G N 0.987 109.821 108.800 0.056 0.000 2.683 335 G HA2 0.360 4.319 3.960 -0.001 0.000 0.260 335 G HA3 0.360 4.319 3.960 -0.001 0.000 0.260 335 G C 1.022 175.975 174.900 0.088 0.000 1.238 335 G CA 0.199 45.338 45.100 0.066 0.000 0.934 335 G HN 0.317 nan 8.290 nan 0.000 0.534 336 A N -1.062 121.807 122.820 0.083 0.000 2.019 336 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 336 A C 1.511 179.159 177.584 0.107 0.000 1.164 336 A CA 1.754 53.845 52.037 0.090 0.000 0.644 336 A CB 0.002 19.046 19.000 0.073 0.000 0.805 336 A HN 0.447 nan 8.150 nan 0.000 0.449 337 D N -0.668 119.797 120.400 0.109 0.000 2.501 337 D HA 0.246 4.886 4.640 -0.001 0.000 0.226 337 D C 0.738 177.135 176.300 0.161 0.000 1.198 337 D CA 0.377 54.451 54.000 0.125 0.000 0.830 337 D CB 0.289 41.149 40.800 0.099 0.000 1.014 337 D HN 0.350 nan 8.370 nan 0.000 0.496 338 G N 0.259 109.161 108.800 0.170 0.000 2.547 338 G HA2 0.467 4.427 3.960 -0.001 0.000 0.291 338 G HA3 0.467 4.427 3.960 -0.001 0.000 0.291 338 G C -1.055 174.026 174.900 0.302 0.000 1.211 338 G CA -0.296 44.929 45.100 0.208 0.000 0.950 338 G HN 0.071 nan 8.290 nan 0.000 0.504 339 F N -0.378 119.657 119.950 0.141 0.000 2.615 339 F HA 0.612 5.138 4.527 -0.001 0.000 0.312 339 F C -0.511 175.394 175.800 0.175 0.000 1.119 339 F CA -0.707 57.342 58.000 0.082 0.000 0.979 339 F CB 2.004 40.996 39.000 -0.015 0.000 1.266 339 F HN 0.516 nan 8.300 nan 0.000 0.444 340 S N 4.519 119.765 115.700 -0.756 0.000 2.564 340 S HA 0.785 5.255 4.470 -0.001 0.000 0.274 340 S C -1.411 172.722 174.600 -0.778 0.000 1.124 340 S CA -0.624 57.237 58.200 -0.564 0.000 0.869 340 S CB 1.812 64.895 63.200 -0.195 0.000 1.105 340 S HN 0.606 nan 8.310 nan 0.000 0.472 341 F N -1.240 118.490 119.950 -0.366 0.000 2.561 341 F HA 0.738 5.265 4.527 -0.001 0.000 0.321 341 F C 0.828 176.594 175.800 -0.058 0.000 1.065 341 F CA -0.884 56.974 58.000 -0.237 0.000 0.934 341 F CB 0.772 39.754 39.000 -0.029 0.000 1.215 341 F HN 0.444 nan 8.300 nan 0.000 0.471 342 T N -0.189 114.476 114.554 0.185 0.000 2.953 342 T HA 0.208 4.557 4.350 -0.001 0.000 0.247 342 T C 0.491 175.370 174.700 0.298 0.000 1.029 342 T CA 0.644 62.837 62.100 0.155 0.000 1.144 342 T CB -0.121 68.782 68.868 0.058 0.000 0.870 342 T HN 0.460 nan 8.240 nan 0.000 0.446 343 R N 1.028 121.704 120.500 0.293 0.000 2.480 343 R HA 0.665 5.004 4.340 -0.001 0.000 0.306 343 R C -0.738 175.570 176.300 0.015 0.000 0.958 343 R CA -0.572 55.639 56.100 0.185 0.000 0.861 343 R CB 1.521 31.860 30.300 0.065 0.000 1.171 343 R HN 0.253 nan 8.270 nan 0.000 0.445 344 A N 1.663 124.341 122.820 -0.237 0.000 2.566 344 A HA 0.351 4.671 4.320 -0.001 0.000 0.245 344 A C 1.365 178.729 177.584 -0.367 0.000 1.056 344 A CA 1.164 52.738 52.037 -0.772 0.000 0.757 344 A CB -0.455 18.231 19.000 -0.522 0.000 0.979 344 A HN 1.023 nan 8.150 nan 0.000 0.508 345 G N 1.648 110.240 108.800 -0.346 0.000 2.179 345 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 345 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 345 G C 0.017 174.876 174.900 -0.068 0.000 0.977 345 G CA 0.546 45.553 45.100 -0.156 0.000 0.641 345 G HN 1.080 nan 8.290 nan 0.000 0.533 346 D N 0.031 120.405 120.400 -0.042 0.000 2.349 346 D HA 0.539 5.179 4.640 -0.001 0.000 0.232 346 D C 1.183 177.517 176.300 0.056 0.000 1.071 346 D CA -0.572 53.432 54.000 0.006 0.000 0.832 346 D CB 1.420 42.223 40.800 0.004 0.000 1.086 346 D HN 0.076 nan 8.370 nan 0.000 0.504 347 E N 2.549 122.787 120.200 0.064 0.000 2.106 347 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 347 E C -0.157 176.474 176.600 0.052 0.000 0.984 347 E CA 0.628 57.094 56.400 0.110 0.000 0.806 347 E CB -0.033 29.727 29.700 0.099 0.000 0.750 347 E HN 0.480 nan 8.360 nan 0.000 0.458 348 D N -0.857 119.551 120.400 0.013 0.000 2.417 348 D HA 0.244 4.883 4.640 -0.001 0.000 0.250 348 D C 0.687 176.944 176.300 -0.070 0.000 1.166 348 D CA 1.389 55.375 54.000 -0.024 0.000 0.881 348 D CB 0.310 41.103 40.800 -0.012 0.000 1.164 348 D HN 0.337 nan 8.370 nan 0.000 0.467 349 G N 2.580 111.285 108.800 -0.158 0.000 2.136 349 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 349 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 349 G C 0.295 174.861 174.900 -0.557 0.000 0.989 349 G CA 0.493 45.429 45.100 -0.274 0.000 0.682 349 G HN 0.941 nan 8.290 nan 0.000 0.522 350 S N -0.742 114.639 115.700 -0.532 0.000 2.690 350 S HA 0.855 5.325 4.470 -0.001 0.000 0.291 350 S C -0.666 173.404 174.600 -0.884 0.000 1.138 350 S CA -0.846 56.970 58.200 -0.641 0.000 1.013 350 S CB 1.931 64.998 63.200 -0.222 0.000 1.053 350 S HN 0.602 nan 8.310 nan 0.000 0.539 351 Y N -0.100 119.955 120.300 -0.409 0.000 2.373 351 Y HA 0.437 4.986 4.550 -0.001 0.000 0.336 351 Y C 0.106 175.840 175.900 -0.277 0.000 0.979 351 Y CA -0.788 57.180 58.100 -0.220 0.000 1.080 351 Y CB 1.644 40.005 38.460 -0.164 0.000 1.190 351 Y HN 0.697 nan 8.280 nan 0.000 0.446 352 H N 1.800 121.003 119.070 0.222 0.000 2.587 352 H HA 0.387 4.943 4.556 -0.001 0.000 0.325 352 H C 0.769 176.211 175.328 0.189 0.000 1.012 352 H CA -0.238 55.966 56.048 0.261 0.000 1.213 352 H CB 1.775 31.680 29.762 0.238 0.000 1.431 352 H HN 0.995 nan 8.280 nan 0.000 0.492 353 G N 3.475 112.436 108.800 0.268 0.000 2.160 353 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.251 353 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.251 353 G C 0.064 175.054 174.900 0.150 0.000 1.008 353 G CA 0.843 46.057 45.100 0.189 0.000 0.724 353 G HN 0.793 nan 8.290 nan 0.000 0.514 354 Q N -2.090 117.797 119.800 0.146 0.000 2.738 354 Q HA 0.780 5.120 4.340 -0.001 0.000 0.301 354 Q C -0.268 175.768 176.000 0.059 0.000 0.901 354 Q CA -0.493 55.376 55.803 0.110 0.000 0.756 354 Q CB 0.579 29.390 28.738 0.121 0.000 1.463 354 Q HN 1.387 nan 8.270 nan 0.000 0.432 355 A N 1.040 123.872 122.820 0.021 0.000 2.257 355 A HA 0.663 4.982 4.320 -0.001 0.000 0.289 355 A C 0.215 177.605 177.584 -0.324 0.000 1.095 355 A CA 0.031 52.022 52.037 -0.076 0.000 0.836 355 A CB 0.519 19.530 19.000 0.018 0.000 1.111 355 A HN 0.875 nan 8.150 nan 0.000 0.497 356 S N 0.183 115.537 115.700 -0.576 0.000 2.596 356 S HA 0.332 4.802 4.470 -0.001 0.000 0.260 356 S C 0.063 174.407 174.600 -0.426 0.000 1.336 356 S CA 0.171 57.716 58.200 -1.092 0.000 0.993 356 S CB 0.309 63.041 63.200 -0.781 0.000 0.923 356 S HN 0.762 nan 8.310 nan 0.000 0.567 357 K N -0.233 119.963 120.400 -0.340 0.000 3.209 357 K HA -0.192 4.127 4.320 -0.001 0.000 0.289 357 K C 0.910 177.299 176.600 -0.351 0.000 1.191 357 K CA 0.964 57.162 56.287 -0.147 0.000 0.851 357 K CB -2.431 30.073 32.500 0.006 0.000 1.242 357 K HN 1.905 nan 8.250 nan 0.000 0.480 358 G N -0.630 107.987 108.800 -0.304 0.000 2.159 358 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.227 358 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.227 358 G C -0.110 174.517 174.900 -0.456 0.000 0.986 358 G CA 0.102 44.979 45.100 -0.372 0.000 0.651 358 G HN 0.171 nan 8.290 nan 0.000 0.523 359 F N 0.710 120.641 119.950 -0.032 0.000 2.470 359 F HA 0.760 5.286 4.527 -0.001 0.000 0.329 359 F C 0.733 176.528 175.800 -0.008 0.000 1.072 359 F CA -0.755 57.235 58.000 -0.017 0.000 0.989 359 F CB 1.575 40.559 39.000 -0.026 0.000 1.193 359 F HN -0.104 nan 8.300 nan 0.000 0.481 360 K N 1.238 121.778 120.400 0.232 0.000 2.280 360 K HA 0.615 4.934 4.320 -0.001 0.000 0.234 360 K C -0.980 175.696 176.600 0.126 0.000 1.028 360 K CA -0.981 55.393 56.287 0.145 0.000 0.882 360 K CB 1.611 34.178 32.500 0.111 0.000 1.194 360 K HN 0.441 nan 8.250 nan 0.000 0.458 361 L N 1.660 122.938 121.223 0.092 0.000 2.410 361 L HA 0.182 4.521 4.340 -0.001 0.000 0.273 361 L C 0.967 177.873 176.870 0.060 0.000 1.152 361 L CA -0.303 54.579 54.840 0.070 0.000 0.855 361 L CB 0.412 42.514 42.059 0.071 0.000 1.129 361 L HN 0.759 nan 8.230 nan 0.000 0.463 362 G N 0.000 108.825 108.800 0.042 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 45.120 45.100 0.034 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925