REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ecj_1_A DATA FIRST_RESID 3 DATA SEQUENCE NEIPKPVAPA PDILRCAYAE LVVTDLAKSR NFYVDVLGLH VSYEDENQIY DATA SEQUENCE LRSFEEFIHH NLVLTKGPVA ALKAMAFRVR TPEDVDKAEA YYQELGCRTE DATA SEQUENCE RRKDGFVKGI GDALRVEDPL GFPYEFFFET THVERLHMRY DLYSAGELVR DATA SEQUENCE LDHFNQVTPD VPRGRKYLED LGFRVTEDIQ DDEGTTYAAW MHRKGTVHDT DATA SEQUENCE ALTGGNGPRL HHVAFSTHEK HNIIQICDKM GALRISDRIE RGPGRHGVSN DATA SEQUENCE AFYLYILDPD NHRIEIYTQD YYTGDPDNPT ITWNVHDNQR RDWWGNPVVP DATA SEQUENCE SWYTEASKVL DLDGNVQEII LRTDDSELEV TIGADGFSFT RAGDEDGSYH DATA SEQUENCE GQASKGFKLG 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.497 175.510 -0.021 0.000 1.280 3 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 3 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 4 E N 1.406 121.598 120.200 -0.014 0.000 2.442 4 E HA 0.044 4.395 4.350 0.001 0.000 0.262 4 E C -0.466 176.126 176.600 -0.013 0.000 1.004 4 E CA 0.124 56.520 56.400 -0.007 0.000 0.928 4 E CB 0.445 30.144 29.700 -0.002 0.000 0.937 4 E HN 0.295 nan 8.360 nan 0.000 0.446 5 I N 7.361 127.931 120.570 -0.001 0.000 2.337 5 I HA 0.161 4.331 4.170 0.001 0.000 0.291 5 I C -1.818 174.300 176.117 0.002 0.000 1.046 5 I CA -1.933 59.362 61.300 -0.009 0.000 1.324 5 I CB 0.913 38.914 38.000 0.001 0.000 1.409 5 I HN 0.382 nan 8.210 nan 0.000 0.494 6 P HA 0.025 nan 4.420 nan 0.000 0.271 6 P C -0.821 176.445 177.300 -0.056 0.000 1.218 6 P CA -0.541 62.535 63.100 -0.041 0.000 0.780 6 P CB 0.758 32.421 31.700 -0.062 0.000 0.901 7 K N 3.595 123.966 120.400 -0.048 0.000 2.310 7 K HA 0.263 4.583 4.320 0.001 0.000 0.290 7 K C -2.080 174.439 176.600 -0.134 0.000 1.077 7 K CA -1.680 54.570 56.287 -0.061 0.000 0.922 7 K CB -0.330 32.161 32.500 -0.014 0.000 1.057 7 K HN 0.297 nan 8.250 nan 0.000 0.479 8 P HA -0.083 nan 4.420 nan 0.000 0.269 8 P C 0.603 177.799 177.300 -0.172 0.000 1.217 8 P CA -0.432 62.471 63.100 -0.330 0.000 0.783 8 P CB 0.726 31.982 31.700 -0.739 0.000 0.898 9 V N 0.573 120.411 119.914 -0.126 0.000 2.453 9 V HA -0.113 4.007 4.120 0.001 0.000 0.247 9 V C 1.235 177.305 176.094 -0.040 0.000 1.048 9 V CA 1.603 63.864 62.300 -0.064 0.000 1.049 9 V CB -1.309 30.484 31.823 -0.050 0.000 0.672 9 V HN 0.673 nan 8.190 nan 0.000 0.457 10 A N 2.490 125.276 122.820 -0.057 0.000 2.540 10 A HA 0.320 4.641 4.320 0.001 0.000 0.239 10 A C -1.886 175.762 177.584 0.107 0.000 1.061 10 A CA -0.693 51.350 52.037 0.009 0.000 0.758 10 A CB -0.582 18.422 19.000 0.006 0.000 0.991 10 A HN 0.340 nan 8.150 nan 0.000 0.502 11 P HA 0.296 nan 4.420 nan 0.000 0.271 11 P C -0.118 177.249 177.300 0.112 0.000 1.218 11 P CA 0.081 63.235 63.100 0.090 0.000 0.780 11 P CB 0.747 32.458 31.700 0.019 0.000 0.901 12 A N 5.289 128.099 122.820 -0.017 0.000 2.445 12 A HA 0.386 4.706 4.320 0.001 0.000 0.242 12 A C -1.852 175.536 177.584 -0.328 0.000 1.075 12 A CA -1.165 50.605 52.037 -0.445 0.000 0.777 12 A CB -1.225 17.487 19.000 -0.480 0.000 1.013 12 A HN 0.453 nan 8.150 nan 0.000 0.493 13 P HA 0.035 nan 4.420 nan 0.000 0.268 13 P C -0.779 176.375 177.300 -0.243 0.000 1.205 13 P CA -0.092 62.837 63.100 -0.284 0.000 0.771 13 P CB 0.511 31.984 31.700 -0.378 0.000 0.858 14 D N 2.922 123.228 120.400 -0.157 0.000 2.359 14 D HA 0.162 4.803 4.640 0.001 0.000 0.250 14 D C -0.137 176.093 176.300 -0.117 0.000 1.264 14 D CA -0.160 53.757 54.000 -0.139 0.000 0.911 14 D CB -0.452 40.292 40.800 -0.093 0.000 1.056 14 D HN 0.201 nan 8.370 nan 0.000 0.499 15 I N 4.992 125.455 120.570 -0.178 0.000 2.371 15 I HA 0.054 4.225 4.170 0.001 0.000 0.290 15 I C 1.597 177.634 176.117 -0.133 0.000 1.028 15 I CA -0.609 60.607 61.300 -0.141 0.000 1.345 15 I CB 1.597 39.430 38.000 -0.278 0.000 1.407 15 I HN 0.313 nan 8.210 nan 0.000 0.501 16 L N 6.070 127.263 121.223 -0.050 0.000 2.102 16 L HA 0.133 4.474 4.340 0.001 0.000 0.202 16 L C 0.657 177.515 176.870 -0.020 0.000 1.076 16 L CA 0.804 55.628 54.840 -0.028 0.000 0.761 16 L CB -0.155 41.904 42.059 0.000 0.000 0.921 16 L HN 0.703 nan 8.230 nan 0.000 0.444 17 R N -1.561 118.950 120.500 0.019 0.000 2.828 17 R HA 0.248 4.588 4.340 0.001 0.000 0.280 17 R C -0.834 175.525 176.300 0.098 0.000 1.020 17 R CA -0.853 55.274 56.100 0.045 0.000 0.855 17 R CB 0.060 30.351 30.300 -0.015 0.000 1.278 17 R HN 0.050 nan 8.270 nan 0.000 0.495 18 C N 0.232 119.525 119.300 -0.011 0.000 2.657 18 C HA 0.688 5.148 4.460 0.001 0.000 0.420 18 C C 1.296 176.104 174.990 -0.303 0.000 1.323 18 C CA 0.346 59.117 59.018 -0.411 0.000 1.894 18 C CB 0.100 27.234 27.740 -1.011 0.000 2.681 18 C HN 0.942 nan 8.230 nan 0.000 0.613 19 A N 2.706 125.398 122.820 -0.212 0.000 1.964 19 A HA 0.591 4.911 4.320 0.001 0.000 0.198 19 A C 0.266 177.940 177.584 0.150 0.000 1.599 19 A CA 0.620 52.666 52.037 0.014 0.000 0.968 19 A CB 0.061 19.201 19.000 0.232 0.000 1.029 19 A HN 1.628 nan 8.150 nan 0.000 0.508 20 Y N -3.034 117.310 120.300 0.074 0.000 2.656 20 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 20 Y C -0.807 175.161 175.900 0.114 0.000 1.179 20 Y CA -1.239 56.925 58.100 0.107 0.000 1.050 20 Y CB 0.658 39.230 38.460 0.187 0.000 1.308 20 Y HN 0.398 nan 8.280 nan 0.000 0.456 21 A N 1.648 124.590 122.820 0.204 0.000 2.365 21 A HA 0.614 4.935 4.320 0.001 0.000 0.318 21 A C -1.277 176.360 177.584 0.089 0.000 1.091 21 A CA -0.777 51.227 52.037 -0.054 0.000 0.763 21 A CB 1.517 20.475 19.000 -0.070 0.000 1.248 21 A HN 0.801 nan 8.150 nan 0.000 0.442 22 E N 2.532 122.710 120.200 -0.037 0.000 2.109 22 E HA 0.542 4.892 4.350 0.001 0.000 0.278 22 E C -1.462 175.051 176.600 -0.146 0.000 0.954 22 E CA -0.323 56.049 56.400 -0.047 0.000 0.779 22 E CB 0.604 30.307 29.700 0.005 0.000 1.093 22 E HN 0.621 nan 8.360 nan 0.000 0.401 23 L N 4.555 125.669 121.223 -0.181 0.000 2.307 23 L HA 0.421 4.761 4.340 0.001 0.000 0.284 23 L C -0.405 176.390 176.870 -0.125 0.000 1.023 23 L CA -1.231 53.469 54.840 -0.233 0.000 0.810 23 L CB 1.770 43.608 42.059 -0.368 0.000 1.231 23 L HN 0.354 nan 8.230 nan 0.000 0.423 24 V N 4.075 123.956 119.914 -0.055 0.000 2.488 24 V HA 0.279 4.400 4.120 0.001 0.000 0.277 24 V C 0.262 176.430 176.094 0.124 0.000 1.046 24 V CA -0.439 61.872 62.300 0.017 0.000 0.986 24 V CB 1.428 33.260 31.823 0.014 0.000 0.989 24 V HN 0.557 nan 8.190 nan 0.000 0.475 25 V N 1.960 121.922 119.914 0.080 0.000 2.960 25 V HA 0.653 4.773 4.120 0.001 0.000 0.315 25 V C 0.723 176.841 176.094 0.041 0.000 1.087 25 V CA 0.169 62.528 62.300 0.097 0.000 0.982 25 V CB 1.688 33.577 31.823 0.110 0.000 1.039 25 V HN 0.828 nan 8.190 nan 0.000 0.437 26 T N -2.243 112.323 114.554 0.020 0.000 3.031 26 T HA 0.138 4.488 4.350 0.001 0.000 0.254 26 T C 0.430 175.133 174.700 0.004 0.000 1.060 26 T CA 1.154 63.255 62.100 0.001 0.000 1.135 26 T CB -0.049 68.808 68.868 -0.019 0.000 0.896 26 T HN 0.810 nan 8.240 nan 0.000 0.472 27 D N 0.387 120.792 120.400 0.010 0.000 2.440 27 D HA 0.269 4.909 4.640 0.001 0.000 0.252 27 D C 0.616 176.934 176.300 0.029 0.000 1.180 27 D CA -0.607 53.400 54.000 0.012 0.000 0.894 27 D CB 1.646 42.448 40.800 0.003 0.000 1.111 27 D HN 0.028 nan 8.370 nan 0.000 0.544 28 L N 4.403 125.643 121.223 0.028 0.000 2.046 28 L HA -0.038 4.303 4.340 0.001 0.000 0.208 28 L C 2.174 179.072 176.870 0.047 0.000 1.077 28 L CA 2.285 57.147 54.840 0.037 0.000 0.747 28 L CB -0.386 41.687 42.059 0.023 0.000 0.896 28 L HN 0.526 nan 8.230 nan 0.000 0.432 29 A N -1.032 121.809 122.820 0.034 0.000 1.902 29 A HA -0.184 4.136 4.320 0.001 0.000 0.217 29 A C 2.300 179.911 177.584 0.045 0.000 1.181 29 A CA 1.560 53.616 52.037 0.033 0.000 0.623 29 A CB -0.445 18.567 19.000 0.019 0.000 0.818 29 A HN 0.345 nan 8.150 nan 0.000 0.443 30 K N 0.166 120.590 120.400 0.041 0.000 2.097 30 K HA -0.055 4.266 4.320 0.001 0.000 0.206 30 K C 2.293 178.943 176.600 0.084 0.000 1.049 30 K CA 1.466 57.779 56.287 0.044 0.000 0.933 30 K CB -0.408 32.101 32.500 0.016 0.000 0.717 30 K HN 0.470 nan 8.250 nan 0.000 0.442 31 S N 0.810 116.578 115.700 0.113 0.000 2.383 31 S HA -0.101 4.370 4.470 0.001 0.000 0.227 31 S C 1.960 176.745 174.600 0.307 0.000 1.026 31 S CA 0.855 59.191 58.200 0.227 0.000 0.981 31 S CB -0.090 63.255 63.200 0.242 0.000 0.818 31 S HN 0.319 nan 8.310 nan 0.000 0.472 32 R N 1.641 122.250 120.500 0.183 0.000 2.091 32 R HA -0.113 4.228 4.340 0.001 0.000 0.238 32 R C 1.781 178.148 176.300 0.112 0.000 1.136 32 R CA 1.551 57.736 56.100 0.142 0.000 0.959 32 R CB -0.312 30.031 30.300 0.071 0.000 0.856 32 R HN 0.276 nan 8.270 nan 0.000 0.437 33 N N 0.284 119.038 118.700 0.089 0.000 2.061 33 N HA -0.222 4.518 4.740 0.001 0.000 0.193 33 N C 1.472 177.009 175.510 0.046 0.000 1.030 33 N CA 1.527 54.609 53.050 0.053 0.000 0.856 33 N CB -0.574 37.944 38.487 0.051 0.000 1.023 33 N HN 0.193 nan 8.380 nan 0.000 0.424 34 F N 0.516 120.414 119.950 -0.086 0.000 2.051 34 F HA -0.170 4.358 4.527 0.001 0.000 0.296 34 F C 1.945 177.591 175.800 -0.256 0.000 1.122 34 F CA 1.398 59.269 58.000 -0.215 0.000 1.201 34 F CB -0.550 38.244 39.000 -0.343 0.000 0.978 34 F HN -0.000 nan 8.300 nan 0.000 0.472 35 Y N -0.747 119.577 120.300 0.039 0.000 2.314 35 Y HA -0.092 4.458 4.550 0.000 0.000 0.293 35 Y C 2.246 178.030 175.900 -0.194 0.000 1.129 35 Y CA 1.343 59.376 58.100 -0.112 0.000 1.201 35 Y CB -0.696 37.769 38.460 0.010 0.000 0.999 35 Y HN -0.069 nan 8.280 nan 0.000 0.541 36 V N -0.787 119.129 119.914 0.004 0.000 2.490 36 V HA -0.117 4.003 4.120 0.001 0.000 0.238 36 V C 1.586 177.606 176.094 -0.123 0.000 1.056 36 V CA 1.514 63.771 62.300 -0.072 0.000 1.075 36 V CB -0.373 31.431 31.823 -0.031 0.000 0.746 36 V HN 0.186 nan 8.190 nan 0.000 0.479 37 D N 0.365 120.707 120.400 -0.096 0.000 2.149 37 D HA -0.074 4.566 4.640 0.001 0.000 0.201 37 D C 2.098 178.309 176.300 -0.149 0.000 0.972 37 D CA 1.129 55.069 54.000 -0.101 0.000 0.835 37 D CB -0.013 40.752 40.800 -0.059 0.000 0.966 37 D HN 0.296 nan 8.370 nan 0.000 0.476 38 V N 0.748 120.532 119.914 -0.217 0.000 2.331 38 V HA -0.069 4.051 4.120 0.001 0.000 0.242 38 V C 2.429 178.317 176.094 -0.343 0.000 1.034 38 V CA 0.936 63.062 62.300 -0.290 0.000 1.027 38 V CB -0.236 31.351 31.823 -0.394 0.000 0.667 38 V HN 0.124 nan 8.190 nan 0.000 0.457 39 L N 0.171 121.133 121.223 -0.435 0.000 2.477 39 L HA 0.322 4.662 4.340 0.001 0.000 0.220 39 L C 1.738 178.416 176.870 -0.320 0.000 1.106 39 L CA 0.900 55.499 54.840 -0.400 0.000 0.851 39 L CB -0.328 41.442 42.059 -0.481 0.000 0.994 39 L HN 0.602 nan 8.230 nan 0.000 0.462 40 G N 0.906 109.531 108.800 -0.291 0.000 2.143 40 G HA2 -0.273 3.688 3.960 0.001 0.000 0.248 40 G HA3 -0.273 3.688 3.960 0.001 0.000 0.248 40 G C 0.245 174.872 174.900 -0.455 0.000 0.991 40 G CA -0.137 44.768 45.100 -0.324 0.000 0.689 40 G HN 0.201 nan 8.290 nan 0.000 0.522 41 L N 0.836 121.849 121.223 -0.351 0.000 2.473 41 L HA 0.325 4.666 4.340 0.001 0.000 0.268 41 L C 0.959 177.607 176.870 -0.369 0.000 1.215 41 L CA -0.534 54.111 54.840 -0.324 0.000 0.823 41 L CB 0.379 42.318 42.059 -0.200 0.000 1.099 41 L HN 0.202 nan 8.230 nan 0.000 0.483 42 H N 1.286 120.352 119.070 -0.007 0.000 2.467 42 H HA 0.234 4.790 4.556 0.001 0.000 0.326 42 H C -0.635 174.697 175.328 0.007 0.000 1.094 42 H CA -0.667 55.389 56.048 0.014 0.000 1.253 42 H CB 1.669 31.456 29.762 0.040 0.000 1.439 42 H HN 0.194 nan 8.280 nan 0.000 0.479 43 V N 3.435 123.407 119.914 0.096 0.000 2.427 43 V HA -0.045 4.075 4.120 0.001 0.000 0.268 43 V C 1.111 177.240 176.094 0.058 0.000 1.046 43 V CA 0.250 62.587 62.300 0.061 0.000 0.970 43 V CB 1.078 32.918 31.823 0.028 0.000 1.001 43 V HN 0.838 nan 8.190 nan 0.000 0.476 44 S N 3.448 119.175 115.700 0.045 0.000 2.439 44 S HA 0.139 4.609 4.470 0.001 0.000 0.224 44 S C -0.096 174.558 174.600 0.090 0.000 1.029 44 S CA 0.610 58.784 58.200 -0.043 0.000 0.946 44 S CB 0.053 63.064 63.200 -0.315 0.000 0.797 44 S HN 0.742 nan 8.310 nan 0.000 0.504 45 Y N 0.855 121.170 120.300 0.024 0.000 2.521 45 Y HA 0.393 4.944 4.550 0.000 0.000 0.326 45 Y C -1.846 174.136 175.900 0.135 0.000 1.176 45 Y CA -1.074 57.050 58.100 0.039 0.000 1.079 45 Y CB 0.805 39.222 38.460 -0.073 0.000 1.341 45 Y HN 0.178 nan 8.280 nan 0.000 0.456 46 E N 3.101 122.954 120.200 -0.578 0.000 2.392 46 E HA 0.618 4.969 4.350 0.001 0.000 0.279 46 E C -1.935 174.400 176.600 -0.442 0.000 0.964 46 E CA -0.891 55.350 56.400 -0.265 0.000 0.777 46 E CB 3.064 32.707 29.700 -0.095 0.000 1.249 46 E HN 0.488 nan 8.360 nan 0.000 0.449 47 D N 0.270 120.611 120.400 -0.098 0.000 2.989 47 D HA 0.087 4.728 4.640 0.001 0.000 0.284 47 D C 0.703 177.007 176.300 0.007 0.000 1.212 47 D CA -0.482 53.493 54.000 -0.042 0.000 1.055 47 D CB -0.083 40.763 40.800 0.077 0.000 1.351 47 D HN 0.454 nan 8.370 nan 0.000 0.611 48 E N -0.285 119.930 120.200 0.025 0.000 2.427 48 E HA -0.034 4.317 4.350 0.001 0.000 0.196 48 E C 0.247 176.865 176.600 0.030 0.000 1.028 48 E CA 0.669 57.082 56.400 0.021 0.000 0.864 48 E CB -0.329 29.382 29.700 0.019 0.000 0.813 48 E HN 0.360 nan 8.360 nan 0.000 0.514 49 N N 0.235 118.965 118.700 0.050 0.000 2.407 49 N HA 0.085 4.826 4.740 0.001 0.000 0.182 49 N C 0.072 175.602 175.510 0.034 0.000 1.079 49 N CA 0.283 53.360 53.050 0.044 0.000 0.882 49 N CB 0.840 39.360 38.487 0.055 0.000 1.106 49 N HN 0.204 nan 8.380 nan 0.000 0.461 50 Q N 0.061 119.898 119.800 0.061 0.000 2.418 50 Q HA 0.543 4.883 4.340 0.001 0.000 0.282 50 Q C -1.254 174.778 176.000 0.052 0.000 1.044 50 Q CA -0.459 55.352 55.803 0.013 0.000 0.813 50 Q CB 2.992 31.749 28.738 0.031 0.000 1.428 50 Q HN -0.007 nan 8.270 nan 0.000 0.402 51 I N 1.663 122.194 120.570 -0.065 0.000 2.447 51 I HA 0.364 4.534 4.170 0.001 0.000 0.287 51 I C -1.337 174.704 176.117 -0.127 0.000 1.023 51 I CA -0.712 60.588 61.300 -0.000 0.000 1.083 51 I CB 1.210 39.201 38.000 -0.015 0.000 1.245 51 I HN 0.519 nan 8.210 nan 0.000 0.434 52 Y N 6.554 126.845 120.300 -0.015 0.000 2.328 52 Y HA 0.629 5.179 4.550 0.000 0.000 0.337 52 Y C -0.203 175.679 175.900 -0.031 0.000 1.008 52 Y CA -0.619 57.447 58.100 -0.058 0.000 1.129 52 Y CB 1.238 39.724 38.460 0.043 0.000 1.185 52 Y HN 0.290 nan 8.280 nan 0.000 0.476 53 L N 5.012 126.279 121.223 0.072 0.000 2.370 53 L HA 0.718 5.059 4.340 0.001 0.000 0.266 53 L C -0.614 176.323 176.870 0.111 0.000 1.002 53 L CA -1.101 53.774 54.840 0.058 0.000 0.818 53 L CB 2.500 44.546 42.059 -0.022 0.000 1.325 53 L HN 0.651 nan 8.230 nan 0.000 0.418 54 R N 0.170 120.737 120.500 0.112 0.000 2.837 54 R HA 0.732 5.073 4.340 0.001 0.000 0.271 54 R C -0.718 175.693 176.300 0.185 0.000 0.993 54 R CA -0.723 55.460 56.100 0.138 0.000 0.931 54 R CB 1.807 32.149 30.300 0.070 0.000 1.206 54 R HN 0.621 nan 8.270 nan 0.000 0.474 55 S N 0.618 116.444 115.700 0.209 0.000 2.655 55 S HA 0.142 4.612 4.470 0.001 0.000 0.265 55 S C 0.680 175.451 174.600 0.284 0.000 1.240 55 S CA -0.735 57.615 58.200 0.251 0.000 0.986 55 S CB 0.335 63.703 63.200 0.281 0.000 0.985 55 S HN 0.587 nan 8.310 nan 0.000 0.562 56 F N 1.297 121.328 119.950 0.136 0.000 2.161 56 F HA -0.024 4.503 4.527 0.000 0.000 0.300 56 F C 2.090 177.923 175.800 0.055 0.000 1.089 56 F CA 1.768 59.805 58.000 0.062 0.000 1.282 56 F CB -0.331 38.740 39.000 0.119 0.000 1.010 56 F HN 0.746 nan 8.300 nan 0.000 0.485 57 E N -0.650 119.625 120.200 0.125 0.000 2.476 57 E HA 0.006 4.356 4.350 0.001 0.000 0.196 57 E C 0.072 176.691 176.600 0.033 0.000 1.029 57 E CA -0.165 56.265 56.400 0.050 0.000 0.896 57 E CB 0.185 29.976 29.700 0.152 0.000 1.012 57 E HN 0.171 nan 8.360 nan 0.000 0.475 58 E N 0.540 120.756 120.200 0.028 0.000 2.338 58 E HA 0.030 4.380 4.350 0.001 0.000 0.272 58 E C 0.092 176.684 176.600 -0.013 0.000 1.029 58 E CA -0.197 56.195 56.400 -0.013 0.000 0.872 58 E CB 0.416 30.099 29.700 -0.027 0.000 1.015 58 E HN 0.140 nan 8.360 nan 0.000 0.417 59 F N 4.738 124.614 119.950 -0.123 0.000 2.694 59 F HA 0.308 4.835 4.527 0.001 0.000 0.292 59 F C 0.670 176.362 175.800 -0.181 0.000 1.121 59 F CA -0.615 57.285 58.000 -0.168 0.000 1.352 59 F CB -0.540 38.317 39.000 -0.239 0.000 1.107 59 F HN 0.391 nan 8.300 nan 0.000 0.597 60 I N -0.360 119.626 120.570 -0.974 0.000 3.194 60 I HA 0.042 4.213 4.170 0.001 0.000 0.283 60 I C 2.124 178.093 176.117 -0.245 0.000 1.199 60 I CA -0.263 60.698 61.300 -0.565 0.000 1.328 60 I CB 0.225 37.903 38.000 -0.537 0.000 1.404 60 I HN 0.164 nan 8.210 nan 0.000 0.618 61 H N 2.617 121.526 119.070 -0.268 0.000 2.352 61 H HA -0.139 4.417 4.556 0.001 0.000 0.299 61 H C -0.127 175.164 175.328 -0.062 0.000 1.097 61 H CA 2.094 58.044 56.048 -0.164 0.000 1.311 61 H CB 0.136 29.798 29.762 -0.168 0.000 1.377 61 H HN 0.822 nan 8.280 nan 0.000 0.504 62 H N -3.097 115.948 119.070 -0.042 0.000 3.068 62 H HA 0.152 4.709 4.556 0.001 0.000 0.342 62 H C -0.695 174.647 175.328 0.023 0.000 1.284 62 H CA -0.570 55.462 56.048 -0.027 0.000 1.181 62 H CB 0.447 30.240 29.762 0.051 0.000 1.898 62 H HN 0.039 nan 8.280 nan 0.000 0.540 63 N N -0.064 118.783 118.700 0.246 0.000 2.250 63 N HA 0.180 4.921 4.740 0.001 0.000 0.190 63 N C -0.600 175.125 175.510 0.359 0.000 1.116 63 N CA 0.021 53.243 53.050 0.287 0.000 0.881 63 N CB 1.005 39.670 38.487 0.297 0.000 1.006 63 N HN 0.252 nan 8.380 nan 0.000 0.491 64 L N 0.772 122.162 121.223 0.279 0.000 2.526 64 L HA 0.476 4.817 4.340 0.001 0.000 0.263 64 L C -1.783 175.015 176.870 -0.119 0.000 0.943 64 L CA -0.785 54.129 54.840 0.124 0.000 0.859 64 L CB 2.022 44.127 42.059 0.077 0.000 1.313 64 L HN -0.303 nan 8.230 nan 0.000 0.406 65 V N 5.800 125.574 119.914 -0.234 0.000 2.409 65 V HA 0.501 4.621 4.120 0.001 0.000 0.291 65 V C -0.291 175.584 176.094 -0.364 0.000 1.020 65 V CA -0.533 61.450 62.300 -0.529 0.000 0.848 65 V CB 1.616 33.009 31.823 -0.717 0.000 0.990 65 V HN 0.576 nan 8.190 nan 0.000 0.430 66 L N 4.383 125.394 121.223 -0.352 0.000 2.272 66 L HA 0.604 4.945 4.340 0.001 0.000 0.289 66 L C 0.097 176.856 176.870 -0.185 0.000 1.032 66 L CA -0.048 54.657 54.840 -0.224 0.000 0.810 66 L CB 1.567 43.528 42.059 -0.163 0.000 1.205 66 L HN 0.563 nan 8.230 nan 0.000 0.422 67 T N 2.999 117.478 114.554 -0.124 0.000 2.809 67 T HA 0.196 4.547 4.350 0.001 0.000 0.284 67 T C -0.162 174.519 174.700 -0.032 0.000 0.992 67 T CA -0.643 61.406 62.100 -0.085 0.000 0.957 67 T CB 1.581 70.398 68.868 -0.085 0.000 0.942 67 T HN 0.396 nan 8.240 nan 0.000 0.439 68 K N 2.330 122.721 120.400 -0.014 0.000 2.401 68 K HA 0.483 4.803 4.320 0.001 0.000 0.278 68 K C 0.168 176.769 176.600 0.002 0.000 1.018 68 K CA 0.026 56.314 56.287 0.002 0.000 0.981 68 K CB 0.253 32.758 32.500 0.007 0.000 0.933 68 K HN 0.858 nan 8.250 nan 0.000 0.477 69 G N 3.282 112.085 108.800 0.005 0.000 2.576 69 G HA2 0.283 4.243 3.960 0.001 0.000 0.290 69 G HA3 0.283 4.243 3.960 0.001 0.000 0.290 69 G C -2.461 172.440 174.900 0.001 0.000 1.442 69 G CA -0.882 44.219 45.100 0.003 0.000 0.792 69 G HN 0.408 nan 8.290 nan 0.000 0.491 70 P HA 0.096 nan 4.420 nan 0.000 0.220 70 P C 0.304 177.597 177.300 -0.012 0.000 1.152 70 P CA 0.611 63.706 63.100 -0.007 0.000 0.812 70 P CB 0.520 32.215 31.700 -0.008 0.000 0.792 71 V N 0.551 120.459 119.914 -0.010 0.000 2.443 71 V HA 0.537 4.657 4.120 0.001 0.000 0.293 71 V C 0.088 176.182 176.094 0.000 0.000 1.021 71 V CA -1.430 60.861 62.300 -0.015 0.000 0.848 71 V CB 1.318 33.130 31.823 -0.020 0.000 0.998 71 V HN 0.078 nan 8.190 nan 0.000 0.424 72 A N 4.088 126.903 122.820 -0.008 0.000 2.492 72 A HA 0.805 5.125 4.320 0.001 0.000 0.254 72 A C 0.431 178.071 177.584 0.094 0.000 1.091 72 A CA 0.746 52.805 52.037 0.037 0.000 0.768 72 A CB 0.158 19.093 19.000 -0.107 0.000 1.028 72 A HN 1.813 nan 8.150 nan 0.000 0.498 73 A N 1.876 124.823 122.820 0.212 0.000 2.586 73 A HA 0.549 4.869 4.320 0.001 0.000 0.291 73 A C -1.043 176.564 177.584 0.038 0.000 1.062 73 A CA -0.637 51.487 52.037 0.144 0.000 0.666 73 A CB 0.325 19.340 19.000 0.024 0.000 1.281 73 A HN 1.892 nan 8.150 nan 0.000 0.421 74 L N 0.875 122.080 121.223 -0.031 0.000 2.361 74 L HA 0.470 4.811 4.340 0.001 0.000 0.278 74 L C 1.105 177.912 176.870 -0.106 0.000 1.113 74 L CA 0.521 55.290 54.840 -0.118 0.000 0.849 74 L CB 0.462 42.460 42.059 -0.102 0.000 1.155 74 L HN 0.858 nan 8.230 nan 0.000 0.452 75 K N 3.955 124.281 120.400 -0.124 0.000 2.202 75 K HA 0.430 4.751 4.320 0.001 0.000 0.201 75 K C -0.097 176.414 176.600 -0.147 0.000 1.051 75 K CA 0.712 56.932 56.287 -0.111 0.000 0.977 75 K CB 0.314 32.763 32.500 -0.086 0.000 0.792 75 K HN 0.778 nan 8.250 nan 0.000 0.469 76 A N 0.635 123.338 122.820 -0.196 0.000 2.577 76 A HA 0.499 4.819 4.320 0.001 0.000 0.297 76 A C -1.529 175.794 177.584 -0.434 0.000 1.060 76 A CA -0.782 51.093 52.037 -0.269 0.000 0.697 76 A CB 1.122 19.952 19.000 -0.283 0.000 1.281 76 A HN 0.130 nan 8.150 nan 0.000 0.402 77 M N 2.037 121.313 119.600 -0.540 0.000 2.101 77 M HA 0.578 5.058 4.480 0.001 0.000 0.340 77 M C 0.144 175.873 176.300 -0.950 0.000 1.057 77 M CA -0.128 54.553 55.300 -1.032 0.000 0.984 77 M CB 1.822 33.654 32.600 -1.281 0.000 1.560 77 M HN 0.914 nan 8.290 nan 0.000 0.435 78 A N 3.810 126.054 122.820 -0.959 0.000 2.317 78 A HA 0.869 5.189 4.320 0.001 0.000 0.327 78 A C -1.276 175.932 177.584 -0.626 0.000 1.178 78 A CA -0.425 51.171 52.037 -0.734 0.000 0.817 78 A CB 0.458 18.877 19.000 -0.968 0.000 1.189 78 A HN 0.717 nan 8.150 nan 0.000 0.489 79 F N 1.018 120.801 119.950 -0.278 0.000 2.469 79 F HA 0.537 5.064 4.527 0.000 0.000 0.332 79 F C 0.757 176.384 175.800 -0.289 0.000 1.103 79 F CA -0.421 57.459 58.000 -0.200 0.000 0.979 79 F CB 1.840 40.716 39.000 -0.207 0.000 1.137 79 F HN 0.614 nan 8.300 nan 0.000 0.463 80 R N 2.533 122.891 120.500 -0.237 0.000 2.357 80 R HA 0.625 4.965 4.340 0.001 0.000 0.296 80 R C -0.851 175.344 176.300 -0.176 0.000 1.052 80 R CA -0.537 55.201 56.100 -0.605 0.000 0.988 80 R CB 1.013 30.972 30.300 -0.569 0.000 1.025 80 R HN 0.634 nan 8.270 nan 0.000 0.469 81 V N 1.694 121.548 119.914 -0.100 0.000 2.966 81 V HA 0.406 4.527 4.120 0.001 0.000 0.317 81 V C 1.250 177.431 176.094 0.145 0.000 1.070 81 V CA -0.781 61.551 62.300 0.054 0.000 1.008 81 V CB 1.777 33.657 31.823 0.095 0.000 1.070 81 V HN 0.901 nan 8.190 nan 0.000 0.457 82 R N 0.800 121.349 120.500 0.082 0.000 2.092 82 R HA 0.027 4.367 4.340 0.001 0.000 0.231 82 R C 0.863 177.171 176.300 0.015 0.000 1.119 82 R CA 1.675 57.832 56.100 0.095 0.000 0.970 82 R CB -0.057 30.251 30.300 0.013 0.000 0.864 82 R HN 1.059 nan 8.270 nan 0.000 0.440 83 T N -4.777 109.680 114.554 -0.163 0.000 2.883 83 T HA 0.373 4.724 4.350 0.001 0.000 0.296 83 T C -2.430 171.985 174.700 -0.476 0.000 1.117 83 T CA -1.955 59.812 62.100 -0.555 0.000 1.006 83 T CB 2.199 70.880 68.868 -0.311 0.000 1.191 83 T HN -0.233 nan 8.240 nan 0.000 0.508 84 P HA -0.085 nan 4.420 nan 0.000 0.218 84 P C 1.374 178.645 177.300 -0.048 0.000 1.148 84 P CA 0.955 63.961 63.100 -0.156 0.000 0.822 84 P CB 0.053 31.689 31.700 -0.108 0.000 0.784 85 E N -0.404 119.741 120.200 -0.092 0.000 2.338 85 E HA -0.158 4.192 4.350 0.001 0.000 0.197 85 E C 1.070 177.655 176.600 -0.025 0.000 1.007 85 E CA 0.855 57.229 56.400 -0.042 0.000 0.849 85 E CB -1.064 28.604 29.700 -0.053 0.000 0.774 85 E HN 0.370 nan 8.360 nan 0.000 0.506 86 D N 1.100 121.480 120.400 -0.034 0.000 2.269 86 D HA -0.045 4.595 4.640 0.001 0.000 0.208 86 D C 1.977 178.283 176.300 0.010 0.000 0.963 86 D CA 0.499 54.483 54.000 -0.028 0.000 0.864 86 D CB 0.378 41.156 40.800 -0.036 0.000 0.936 86 D HN 0.085 nan 8.370 nan 0.000 0.505 87 V N 1.598 121.557 119.914 0.075 0.000 2.358 87 V HA -0.191 3.930 4.120 0.001 0.000 0.246 87 V C 2.001 178.156 176.094 0.101 0.000 1.047 87 V CA 1.456 63.837 62.300 0.135 0.000 1.035 87 V CB -0.314 31.630 31.823 0.201 0.000 0.658 87 V HN 0.051 nan 8.190 nan 0.000 0.452 88 D N 0.382 120.825 120.400 0.070 0.000 2.117 88 D HA -0.160 4.480 4.640 0.001 0.000 0.197 88 D C 2.233 178.564 176.300 0.052 0.000 0.987 88 D CA 1.289 55.326 54.000 0.062 0.000 0.829 88 D CB -0.159 40.665 40.800 0.041 0.000 0.961 88 D HN 0.426 nan 8.370 nan 0.000 0.460 89 K N 0.881 121.294 120.400 0.021 0.000 2.063 89 K HA -0.083 4.238 4.320 0.001 0.000 0.208 89 K C 2.173 178.781 176.600 0.014 0.000 1.048 89 K CA 1.242 57.534 56.287 0.008 0.000 0.928 89 K CB -0.118 32.359 32.500 -0.038 0.000 0.713 89 K HN 0.021 nan 8.250 nan 0.000 0.442 90 A N 1.344 124.137 122.820 -0.046 0.000 1.908 90 A HA -0.264 4.057 4.320 0.001 0.000 0.218 90 A C 2.115 179.812 177.584 0.189 0.000 1.181 90 A CA 1.812 53.806 52.037 -0.073 0.000 0.627 90 A CB -0.507 18.307 19.000 -0.311 0.000 0.818 90 A HN 0.403 nan 8.150 nan 0.000 0.445 91 E N -0.313 119.986 120.200 0.165 0.000 2.051 91 E HA -0.142 4.208 4.350 0.001 0.000 0.192 91 E C 2.189 178.899 176.600 0.184 0.000 0.991 91 E CA 1.118 57.634 56.400 0.194 0.000 0.799 91 E CB -0.272 29.517 29.700 0.149 0.000 0.748 91 E HN 0.543 nan 8.360 nan 0.000 0.449 92 A N 0.046 122.947 122.820 0.135 0.000 1.933 92 A HA -0.213 4.108 4.320 0.001 0.000 0.218 92 A C 2.022 179.668 177.584 0.103 0.000 1.175 92 A CA 1.509 53.605 52.037 0.099 0.000 0.628 92 A CB -0.883 18.158 19.000 0.070 0.000 0.814 92 A HN 0.553 nan 8.150 nan 0.000 0.444 93 Y N -1.244 119.047 120.300 -0.014 0.000 2.133 93 Y HA -0.243 4.308 4.550 0.001 0.000 0.287 93 Y C 2.218 178.032 175.900 -0.143 0.000 1.134 93 Y CA 2.205 60.237 58.100 -0.113 0.000 1.133 93 Y CB -0.394 37.943 38.460 -0.204 0.000 0.987 93 Y HN 0.376 nan 8.280 nan 0.000 0.502 94 Y N 0.323 120.754 120.300 0.219 0.000 2.352 94 Y HA -0.209 4.341 4.550 0.000 0.000 0.292 94 Y C 2.392 178.328 175.900 0.061 0.000 1.136 94 Y CA 1.521 59.713 58.100 0.153 0.000 1.227 94 Y CB -0.256 38.322 38.460 0.198 0.000 0.991 94 Y HN 0.258 nan 8.280 nan 0.000 0.545 95 Q N -0.168 119.734 119.800 0.169 0.000 2.245 95 Q HA -0.180 4.160 4.340 0.001 0.000 0.201 95 Q C 1.877 177.888 176.000 0.017 0.000 0.955 95 Q CA 1.061 56.918 55.803 0.091 0.000 0.870 95 Q CB -0.071 28.719 28.738 0.088 0.000 0.945 95 Q HN 0.615 nan 8.270 nan 0.000 0.461 96 E N 0.611 120.788 120.200 -0.037 0.000 2.152 96 E HA -0.142 4.208 4.350 0.001 0.000 0.192 96 E C 1.457 177.982 176.600 -0.124 0.000 0.983 96 E CA 0.297 56.638 56.400 -0.098 0.000 0.818 96 E CB 0.255 29.860 29.700 -0.159 0.000 0.758 96 E HN 0.113 nan 8.360 nan 0.000 0.467 97 L N 0.088 121.223 121.223 -0.146 0.000 2.551 97 L HA 0.105 4.445 4.340 0.001 0.000 0.228 97 L C 1.518 178.363 176.870 -0.042 0.000 1.153 97 L CA 1.609 56.376 54.840 -0.122 0.000 0.851 97 L CB -0.453 41.517 42.059 -0.149 0.000 0.959 97 L HN 0.380 nan 8.230 nan 0.000 0.451 98 G N -1.700 107.094 108.800 -0.009 0.000 2.143 98 G HA2 -0.292 3.668 3.960 0.001 0.000 0.248 98 G HA3 -0.292 3.668 3.960 0.001 0.000 0.248 98 G C 0.507 175.427 174.900 0.033 0.000 0.991 98 G CA 0.273 45.377 45.100 0.007 0.000 0.689 98 G HN 0.348 nan 8.290 nan 0.000 0.522 99 C N 0.308 119.657 119.300 0.083 0.000 2.466 99 C HA 0.608 5.068 4.460 0.001 0.000 0.379 99 C C 1.358 176.405 174.990 0.095 0.000 1.251 99 C CA -0.834 58.248 59.018 0.107 0.000 2.263 99 C CB 0.872 28.752 27.740 0.233 0.000 2.511 99 C HN 0.623 nan 8.230 nan 0.000 0.573 100 R N 1.647 122.181 120.500 0.058 0.000 2.489 100 R HA 0.330 4.671 4.340 0.001 0.000 0.287 100 R C 0.168 176.507 176.300 0.064 0.000 1.053 100 R CA 0.584 56.715 56.100 0.051 0.000 1.036 100 R CB 0.417 30.732 30.300 0.025 0.000 0.966 100 R HN 0.982 nan 8.270 nan 0.000 0.432 101 T N 0.405 115.010 114.554 0.085 0.000 2.906 101 T HA 0.406 4.757 4.350 0.001 0.000 0.295 101 T C -0.804 173.972 174.700 0.126 0.000 1.061 101 T CA -0.948 61.215 62.100 0.106 0.000 1.000 101 T CB 2.052 71.005 68.868 0.143 0.000 1.103 101 T HN 0.649 nan 8.240 nan 0.000 0.486 102 E N 0.693 121.000 120.200 0.177 0.000 2.263 102 E HA 0.508 4.858 4.350 0.001 0.000 0.268 102 E C -1.287 175.531 176.600 0.363 0.000 0.884 102 E CA -0.808 55.746 56.400 0.257 0.000 0.766 102 E CB 1.776 31.672 29.700 0.327 0.000 1.196 102 E HN 0.612 nan 8.360 nan 0.000 0.416 103 R N 3.210 123.854 120.500 0.240 0.000 2.387 103 R HA 0.432 4.772 4.340 0.001 0.000 0.314 103 R C -1.099 175.234 176.300 0.056 0.000 0.958 103 R CA -0.386 55.837 56.100 0.204 0.000 0.846 103 R CB 0.941 31.329 30.300 0.148 0.000 1.147 103 R HN 0.427 nan 8.270 nan 0.000 0.447 104 R N 3.942 124.423 120.500 -0.033 0.000 2.451 104 R HA 0.184 4.524 4.340 0.001 0.000 0.307 104 R C 0.320 176.575 176.300 -0.075 0.000 0.965 104 R CA -0.740 55.229 56.100 -0.219 0.000 0.865 104 R CB 1.775 31.660 30.300 -0.691 0.000 1.174 104 R HN 0.622 nan 8.270 nan 0.000 0.455 105 K N 1.777 122.151 120.400 -0.042 0.000 2.209 105 K HA -0.130 4.191 4.320 0.001 0.000 0.204 105 K C -0.206 176.392 176.600 -0.004 0.000 1.048 105 K CA 1.448 57.738 56.287 0.005 0.000 0.940 105 K CB 0.420 32.921 32.500 0.002 0.000 0.729 105 K HN 0.492 nan 8.250 nan 0.000 0.451 106 D N 0.172 120.540 120.400 -0.054 0.000 2.538 106 D HA 0.173 4.813 4.640 0.001 0.000 0.231 106 D C 0.135 176.387 176.300 -0.080 0.000 1.229 106 D CA 0.544 54.509 54.000 -0.058 0.000 0.828 106 D CB 0.778 41.536 40.800 -0.070 0.000 1.035 106 D HN 0.429 nan 8.370 nan 0.000 0.495 107 G N 0.306 109.058 108.800 -0.081 0.000 2.758 107 G HA2 -0.284 3.676 3.960 0.001 0.000 0.686 107 G HA3 -0.284 3.676 3.960 0.001 0.000 0.686 107 G C 0.158 174.968 174.900 -0.149 0.000 1.389 107 G CA -0.735 44.345 45.100 -0.033 0.000 0.845 107 G HN 0.184 nan 8.290 nan 0.000 0.572 108 F N 0.049 120.019 119.950 0.033 0.000 2.656 108 F HA 0.385 4.912 4.527 0.001 0.000 0.291 108 F C 1.683 177.500 175.800 0.027 0.000 1.122 108 F CA 0.991 59.013 58.000 0.036 0.000 1.427 108 F CB 0.607 39.642 39.000 0.058 0.000 1.125 108 F HN 0.698 nan 8.300 nan 0.000 0.583 109 V N -2.899 117.132 119.914 0.196 0.000 3.102 109 V HA 0.458 4.578 4.120 0.001 0.000 0.312 109 V C -0.455 175.655 176.094 0.027 0.000 1.135 109 V CA -1.847 60.537 62.300 0.140 0.000 1.022 109 V CB 1.550 33.441 31.823 0.114 0.000 1.056 109 V HN -0.136 nan 8.190 nan 0.000 0.436 110 K N 1.057 121.424 120.400 -0.056 0.000 2.414 110 K HA 0.444 4.764 4.320 0.001 0.000 0.272 110 K C 1.176 177.442 176.600 -0.556 0.000 0.993 110 K CA 0.819 56.830 56.287 -0.459 0.000 0.964 110 K CB 0.421 32.372 32.500 -0.915 0.000 0.925 110 K HN 1.685 nan 8.250 nan 0.000 0.487 111 G N 1.432 109.826 108.800 -0.677 0.000 2.179 111 G HA2 -0.205 3.756 3.960 0.001 0.000 0.260 111 G HA3 -0.205 3.756 3.960 0.001 0.000 0.260 111 G C -0.010 174.664 174.900 -0.378 0.000 0.977 111 G CA -0.233 44.394 45.100 -0.788 0.000 0.641 111 G HN 0.432 nan 8.290 nan 0.000 0.533 112 I N 0.885 121.294 120.570 -0.268 0.000 2.509 112 I HA 0.609 4.780 4.170 0.001 0.000 0.293 112 I C 1.229 177.293 176.117 -0.087 0.000 1.020 112 I CA -0.063 61.098 61.300 -0.230 0.000 1.088 112 I CB 1.076 38.902 38.000 -0.290 0.000 1.267 112 I HN 0.106 nan 8.210 nan 0.000 0.430 113 G N 3.721 112.523 108.800 0.004 0.000 3.137 113 G HA2 0.038 3.999 3.960 0.001 0.000 0.163 113 G HA3 0.038 3.999 3.960 0.001 0.000 0.163 113 G C -0.435 174.536 174.900 0.118 0.000 1.602 113 G CA -0.053 45.079 45.100 0.054 0.000 1.067 113 G HN 0.558 nan 8.290 nan 0.000 0.568 114 D N 0.838 121.334 120.400 0.160 0.000 2.472 114 D HA 0.426 5.067 4.640 0.001 0.000 0.248 114 D C 0.032 176.502 176.300 0.282 0.000 1.174 114 D CA 0.621 54.729 54.000 0.181 0.000 0.883 114 D CB 0.399 41.304 40.800 0.174 0.000 1.149 114 D HN 0.515 nan 8.370 nan 0.000 0.488 115 A N 3.758 126.757 122.820 0.299 0.000 2.449 115 A HA 0.593 4.913 4.320 0.001 0.000 0.302 115 A C -1.565 176.316 177.584 0.494 0.000 1.048 115 A CA -0.846 51.457 52.037 0.442 0.000 0.708 115 A CB 1.364 20.677 19.000 0.522 0.000 1.274 115 A HN 0.561 nan 8.150 nan 0.000 0.410 116 L N 1.933 123.426 121.223 0.451 0.000 2.313 116 L HA 0.687 5.027 4.340 0.001 0.000 0.283 116 L C -0.092 176.939 176.870 0.269 0.000 1.013 116 L CA -0.118 54.958 54.840 0.394 0.000 0.816 116 L CB 1.191 43.462 42.059 0.354 0.000 1.236 116 L HN 0.771 nan 8.230 nan 0.000 0.419 117 R N 3.884 124.452 120.500 0.113 0.000 2.604 117 R HA 0.828 5.169 4.340 0.001 0.000 0.287 117 R C -1.245 175.039 176.300 -0.027 0.000 0.970 117 R CA -0.818 55.204 56.100 -0.130 0.000 0.946 117 R CB 2.162 32.114 30.300 -0.579 0.000 1.127 117 R HN 0.575 nan 8.270 nan 0.000 0.473 118 V N -1.429 118.442 119.914 -0.070 0.000 2.925 118 V HA 0.447 4.567 4.120 0.001 0.000 0.311 118 V C -0.712 175.325 176.094 -0.095 0.000 1.104 118 V CA -1.059 61.184 62.300 -0.094 0.000 0.954 118 V CB 2.225 33.862 31.823 -0.310 0.000 1.022 118 V HN 0.735 nan 8.190 nan 0.000 0.427 119 E N 3.544 123.707 120.200 -0.062 0.000 2.001 119 E HA 0.255 4.606 4.350 0.001 0.000 0.279 119 E C -0.630 175.937 176.600 -0.056 0.000 1.045 119 E CA -0.438 55.922 56.400 -0.067 0.000 0.833 119 E CB 0.719 30.387 29.700 -0.054 0.000 1.077 119 E HN 0.921 nan 8.360 nan 0.000 0.397 120 D N 3.243 123.586 120.400 -0.095 0.000 2.384 120 D HA 0.032 4.672 4.640 0.001 0.000 0.244 120 D C -1.698 174.531 176.300 -0.118 0.000 1.251 120 D CA -1.903 52.071 54.000 -0.044 0.000 0.961 120 D CB 0.548 41.273 40.800 -0.125 0.000 1.116 120 D HN 0.025 nan 8.370 nan 0.000 0.484 121 P HA -0.023 nan 4.420 nan 0.000 0.221 121 P C 0.955 178.106 177.300 -0.249 0.000 1.145 121 P CA 1.091 64.007 63.100 -0.307 0.000 0.795 121 P CB 0.063 31.440 31.700 -0.537 0.000 0.775 122 L N -2.811 118.278 121.223 -0.223 0.000 2.628 122 L HA 0.339 4.680 4.340 0.001 0.000 0.229 122 L C 1.383 178.228 176.870 -0.042 0.000 1.137 122 L CA 0.487 55.307 54.840 -0.033 0.000 0.909 122 L CB -0.748 41.401 42.059 0.150 0.000 1.137 122 L HN 0.101 nan 8.230 nan 0.000 0.470 123 G N -0.129 108.597 108.800 -0.123 0.000 2.157 123 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 123 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 123 G C 0.014 174.710 174.900 -0.340 0.000 0.979 123 G CA -0.429 44.530 45.100 -0.235 0.000 0.650 123 G HN 0.187 nan 8.290 nan 0.000 0.529 124 F N 1.757 121.595 119.950 -0.187 0.000 2.385 124 F HA 0.518 5.046 4.527 0.001 0.000 0.336 124 F C -1.600 174.104 175.800 -0.160 0.000 1.100 124 F CA -2.320 55.580 58.000 -0.166 0.000 1.116 124 F CB 1.691 40.591 39.000 -0.168 0.000 1.166 124 F HN -0.144 nan 8.300 nan 0.000 0.511 125 P HA 0.074 nan 4.420 nan 0.000 0.274 125 P C -1.290 176.075 177.300 0.109 0.000 1.470 125 P CA 0.001 63.103 63.100 0.005 0.000 1.001 125 P CB -0.063 31.592 31.700 -0.076 0.000 1.332 126 Y N 1.395 121.612 120.300 -0.137 0.000 2.320 126 Y HA 0.409 4.959 4.550 0.001 0.000 0.324 126 Y C 1.059 176.751 175.900 -0.346 0.000 1.190 126 Y CA -1.359 56.603 58.100 -0.230 0.000 1.215 126 Y CB 1.269 39.631 38.460 -0.164 0.000 1.221 126 Y HN 0.384 nan 8.280 nan 0.000 0.486 127 E N 2.468 122.456 120.200 -0.354 0.000 2.238 127 E HA 0.549 4.899 4.350 0.001 0.000 0.267 127 E C -1.975 174.378 176.600 -0.413 0.000 0.887 127 E CA -0.543 55.693 56.400 -0.274 0.000 0.769 127 E CB 1.097 30.677 29.700 -0.199 0.000 1.187 127 E HN 0.392 nan 8.360 nan 0.000 0.416 128 F N 4.219 124.304 119.950 0.226 0.000 2.507 128 F HA 0.541 5.068 4.527 0.000 0.000 0.325 128 F C -0.507 175.496 175.800 0.338 0.000 1.116 128 F CA -0.773 57.368 58.000 0.235 0.000 0.930 128 F CB 1.275 40.380 39.000 0.175 0.000 1.146 128 F HN 0.392 nan 8.300 nan 0.000 0.447 129 F N 1.224 121.367 119.950 0.322 0.000 2.654 129 F HA 0.580 5.108 4.527 0.001 0.000 0.308 129 F C -1.000 174.975 175.800 0.292 0.000 1.108 129 F CA -1.230 56.939 58.000 0.281 0.000 0.957 129 F CB 1.153 40.293 39.000 0.233 0.000 1.309 129 F HN 0.394 nan 8.300 nan 0.000 0.446 130 F N 0.947 121.019 119.950 0.203 0.000 2.480 130 F HA 0.423 4.950 4.527 0.000 0.000 0.280 130 F C 0.756 176.752 175.800 0.326 0.000 1.002 130 F CA 0.480 58.543 58.000 0.104 0.000 1.325 130 F CB 0.150 39.203 39.000 0.090 0.000 1.134 130 F HN 0.373 nan 8.300 nan 0.000 0.646 131 E N 2.170 122.568 120.200 0.331 0.000 2.366 131 E HA 0.194 4.545 4.350 0.001 0.000 0.266 131 E C -0.440 176.248 176.600 0.145 0.000 1.015 131 E CA 0.328 56.821 56.400 0.155 0.000 0.906 131 E CB 0.809 30.649 29.700 0.234 0.000 0.979 131 E HN 0.165 nan 8.360 nan 0.000 0.443 132 T N 1.407 115.989 114.554 0.045 0.000 2.932 132 T HA 0.199 4.549 4.350 0.001 0.000 0.318 132 T C -0.821 173.921 174.700 0.071 0.000 1.265 132 T CA -0.634 61.476 62.100 0.018 0.000 1.036 132 T CB 1.254 70.150 68.868 0.047 0.000 1.209 132 T HN 0.232 nan 8.240 nan 0.000 0.484 133 T N 4.528 119.093 114.554 0.018 0.000 2.769 133 T HA 0.224 4.574 4.350 0.001 0.000 0.293 133 T C 0.224 175.068 174.700 0.240 0.000 0.931 133 T CA 0.086 62.234 62.100 0.079 0.000 1.139 133 T CB -0.399 68.471 68.868 0.003 0.000 0.881 133 T HN 0.512 nan 8.240 nan 0.000 0.532 134 H N 1.372 120.488 119.070 0.077 0.000 2.732 134 H HA 0.400 4.956 4.556 0.001 0.000 0.351 134 H C 0.615 176.005 175.328 0.103 0.000 1.090 134 H CA -0.781 55.349 56.048 0.136 0.000 1.431 134 H CB 0.788 30.658 29.762 0.180 0.000 1.447 134 H HN 0.441 nan 8.280 nan 0.000 0.582 135 V N -0.096 119.929 119.914 0.186 0.000 3.164 135 V HA 0.277 4.397 4.120 0.001 0.000 0.313 135 V C 0.019 176.158 176.094 0.075 0.000 1.188 135 V CA -1.278 61.079 62.300 0.096 0.000 1.058 135 V CB 1.906 33.737 31.823 0.014 0.000 1.110 135 V HN 0.789 nan 8.190 nan 0.000 0.453 136 E N 1.137 121.356 120.200 0.033 0.000 2.406 136 E HA 0.108 4.459 4.350 0.001 0.000 0.258 136 E C 0.081 176.673 176.600 -0.013 0.000 1.043 136 E CA -0.273 56.133 56.400 0.011 0.000 0.929 136 E CB 0.472 30.164 29.700 -0.013 0.000 0.969 136 E HN 0.616 nan 8.360 nan 0.000 0.462 137 R N 4.488 124.996 120.500 0.013 0.000 2.421 137 R HA 0.011 4.352 4.340 0.001 0.000 0.305 137 R C 0.301 176.561 176.300 -0.068 0.000 1.039 137 R CA 0.252 56.355 56.100 0.006 0.000 1.003 137 R CB 0.227 30.548 30.300 0.035 0.000 0.959 137 R HN 0.651 nan 8.270 nan 0.000 0.427 138 L N 5.410 126.483 121.223 -0.250 0.000 2.653 138 L HA 0.065 4.406 4.340 0.001 0.000 0.232 138 L C 1.445 177.682 176.870 -1.056 0.000 1.169 138 L CA -0.274 54.237 54.840 -0.548 0.000 0.951 138 L CB -0.508 41.168 42.059 -0.638 0.000 1.181 138 L HN 0.789 nan 8.230 nan 0.000 0.460 139 H N -0.283 118.315 119.070 -0.785 0.000 2.491 139 H HA -0.063 4.493 4.556 0.000 0.000 0.290 139 H C 1.355 176.306 175.328 -0.627 0.000 1.050 139 H CA 0.971 56.575 56.048 -0.740 0.000 1.309 139 H CB -0.017 29.601 29.762 -0.240 0.000 1.392 139 H HN 0.424 nan 8.280 nan 0.000 0.554 140 M N 0.728 119.720 119.600 -1.012 0.000 2.484 140 M HA 0.211 4.691 4.480 0.001 0.000 0.307 140 M C 0.129 176.122 176.300 -0.511 0.000 1.149 140 M CA -0.179 54.661 55.300 -0.767 0.000 0.972 140 M CB 0.875 33.148 32.600 -0.545 0.000 1.400 140 M HN -0.110 nan 8.290 nan 0.000 0.508 141 R N 0.489 120.714 120.500 -0.458 0.000 4.496 141 R HA 0.102 4.442 4.340 0.001 0.000 0.211 141 R C -0.005 176.416 176.300 0.203 0.000 1.738 141 R CA 0.051 56.096 56.100 -0.093 0.000 1.528 141 R CB -0.901 29.332 30.300 -0.112 0.000 1.414 141 R HN 0.368 nan 8.270 nan 0.000 0.812 142 Y N 0.611 121.069 120.300 0.264 0.000 2.574 142 Y HA -0.181 4.369 4.550 0.001 0.000 0.294 142 Y C 1.912 177.923 175.900 0.184 0.000 1.142 142 Y CA 1.114 59.348 58.100 0.223 0.000 1.314 142 Y CB -0.025 38.467 38.460 0.053 0.000 0.991 142 Y HN 0.379 nan 8.280 nan 0.000 0.555 143 D N -0.268 120.294 120.400 0.271 0.000 2.310 143 D HA -0.138 4.502 4.640 0.001 0.000 0.212 143 D C 1.387 177.803 176.300 0.194 0.000 0.965 143 D CA 1.051 55.165 54.000 0.190 0.000 0.879 143 D CB -0.416 40.461 40.800 0.129 0.000 0.921 143 D HN 0.389 nan 8.370 nan 0.000 0.510 144 L N -1.371 120.007 121.223 0.258 0.000 2.638 144 L HA 0.170 4.510 4.340 0.001 0.000 0.232 144 L C 0.363 177.395 176.870 0.271 0.000 1.099 144 L CA -0.594 54.412 54.840 0.275 0.000 0.883 144 L CB -0.140 42.116 42.059 0.328 0.000 1.136 144 L HN -0.120 nan 8.230 nan 0.000 0.492 145 Y N 2.853 123.204 120.300 0.085 0.000 2.650 145 Y HA 0.010 4.561 4.550 0.001 0.000 0.331 145 Y C 1.065 176.922 175.900 -0.072 0.000 1.165 145 Y CA -0.592 57.406 58.100 -0.170 0.000 1.473 145 Y CB 0.514 38.897 38.460 -0.128 0.000 1.224 145 Y HN 0.097 nan 8.280 nan 0.000 0.533 146 S N 3.718 119.158 115.700 -0.432 0.000 2.687 146 S HA 0.611 5.082 4.470 0.001 0.000 0.283 146 S C 0.996 175.377 174.600 -0.365 0.000 1.170 146 S CA -0.506 57.522 58.200 -0.287 0.000 1.008 146 S CB 1.639 64.686 63.200 -0.255 0.000 1.026 146 S HN 0.905 nan 8.310 nan 0.000 0.541 147 A N 1.206 123.943 122.820 -0.138 0.000 2.125 147 A HA 0.233 4.553 4.320 0.001 0.000 0.219 147 A C 1.641 179.169 177.584 -0.092 0.000 1.156 147 A CA 1.129 53.143 52.037 -0.040 0.000 0.671 147 A CB -1.149 17.857 19.000 0.011 0.000 0.794 147 A HN 1.239 nan 8.150 nan 0.000 0.459 148 G N -0.629 108.057 108.800 -0.189 0.000 3.805 148 G HA2 0.371 4.331 3.960 0.001 0.000 0.290 148 G HA3 0.371 4.331 3.960 0.001 0.000 0.290 148 G C -0.039 174.690 174.900 -0.284 0.000 1.077 148 G CA -0.108 44.879 45.100 -0.189 0.000 0.852 148 G HN 0.361 nan 8.290 nan 0.000 0.531 149 E N 1.030 120.937 120.200 -0.489 0.000 2.558 149 E HA 0.092 4.442 4.350 0.001 0.000 0.255 149 E C 0.201 176.606 176.600 -0.325 0.000 0.968 149 E CA 0.126 56.179 56.400 -0.578 0.000 0.939 149 E CB 0.229 29.166 29.700 -1.272 0.000 0.921 149 E HN 0.177 nan 8.360 nan 0.000 0.477 150 L N 5.904 127.000 121.223 -0.211 0.000 2.260 150 L HA 0.146 4.486 4.340 0.001 0.000 0.289 150 L C 1.198 178.092 176.870 0.040 0.000 1.057 150 L CA -0.574 54.216 54.840 -0.083 0.000 0.811 150 L CB 0.870 42.825 42.059 -0.174 0.000 1.184 150 L HN 0.613 nan 8.230 nan 0.000 0.429 151 V N 0.575 120.522 119.914 0.055 0.000 2.949 151 V HA 0.284 4.405 4.120 0.001 0.000 0.245 151 V C 0.794 176.994 176.094 0.177 0.000 1.086 151 V CA 0.255 62.625 62.300 0.116 0.000 1.097 151 V CB -0.172 31.570 31.823 -0.134 0.000 0.762 151 V HN 0.789 nan 8.190 nan 0.000 0.470 152 R N 0.093 120.703 120.500 0.184 0.000 2.668 152 R HA 0.538 4.879 4.340 0.001 0.000 0.272 152 R C -1.777 174.611 176.300 0.146 0.000 1.019 152 R CA -0.868 55.324 56.100 0.153 0.000 0.894 152 R CB 2.414 32.769 30.300 0.092 0.000 1.228 152 R HN 0.246 nan 8.270 nan 0.000 0.460 153 L N 1.455 122.675 121.223 -0.005 0.000 2.367 153 L HA 0.126 4.466 4.340 0.001 0.000 0.275 153 L C 0.467 177.126 176.870 -0.352 0.000 1.129 153 L CA 0.886 55.492 54.840 -0.390 0.000 0.839 153 L CB 0.731 42.548 42.059 -0.402 0.000 1.133 153 L HN 0.752 nan 8.230 nan 0.000 0.453 154 D N 1.954 122.070 120.400 -0.474 0.000 2.615 154 D HA 0.101 4.742 4.640 0.001 0.000 0.259 154 D C -0.257 175.762 176.300 -0.468 0.000 0.999 154 D CA 0.883 54.661 54.000 -0.369 0.000 0.938 154 D CB 0.313 40.947 40.800 -0.277 0.000 1.121 154 D HN 0.769 nan 8.370 nan 0.000 0.487 155 H N -2.981 115.669 119.070 -0.701 0.000 2.967 155 H HA 0.276 4.832 4.556 0.001 0.000 0.318 155 H C -1.499 173.397 175.328 -0.720 0.000 1.375 155 H CA -0.869 54.712 56.048 -0.777 0.000 1.132 155 H CB -0.033 29.195 29.762 -0.889 0.000 1.848 155 H HN -0.104 nan 8.280 nan 0.000 0.524 156 F N 0.369 120.241 119.950 -0.130 0.000 2.541 156 F HA 0.448 4.975 4.527 0.001 0.000 0.331 156 F C 0.547 176.276 175.800 -0.118 0.000 1.057 156 F CA -0.887 57.005 58.000 -0.181 0.000 0.975 156 F CB 1.335 40.197 39.000 -0.231 0.000 1.246 156 F HN 0.508 nan 8.300 nan 0.000 0.484 157 N N 1.083 119.716 118.700 -0.111 0.000 2.371 157 N HA 0.242 4.982 4.740 0.001 0.000 0.291 157 N C -1.830 173.552 175.510 -0.212 0.000 1.053 157 N CA -0.442 52.433 53.050 -0.291 0.000 0.870 157 N CB 1.803 39.842 38.487 -0.748 0.000 1.503 157 N HN 0.702 nan 8.380 nan 0.000 0.485 158 Q N 1.404 121.068 119.800 -0.226 0.000 2.316 158 Q HA 0.473 4.813 4.340 0.001 0.000 0.264 158 Q C -0.522 175.444 176.000 -0.056 0.000 0.987 158 Q CA -0.953 54.725 55.803 -0.208 0.000 0.852 158 Q CB 2.709 31.038 28.738 -0.681 0.000 1.287 158 Q HN 0.284 nan 8.270 nan 0.000 0.448 159 V N 2.038 122.042 119.914 0.150 0.000 2.406 159 V HA 0.423 4.543 4.120 0.001 0.000 0.272 159 V C 0.054 176.275 176.094 0.212 0.000 1.043 159 V CA -0.144 62.233 62.300 0.128 0.000 0.915 159 V CB 1.246 33.136 31.823 0.113 0.000 0.988 159 V HN 0.762 nan 8.190 nan 0.000 0.466 160 T N 6.403 121.026 114.554 0.115 0.000 2.933 160 T HA 0.483 4.833 4.350 0.001 0.000 0.305 160 T C -2.048 172.679 174.700 0.045 0.000 1.092 160 T CA -1.473 60.699 62.100 0.120 0.000 1.008 160 T CB 2.387 71.345 68.868 0.151 0.000 1.102 160 T HN 0.442 nan 8.240 nan 0.000 0.469 161 P HA 0.080 nan 4.420 nan 0.000 0.219 161 P C 0.020 177.313 177.300 -0.012 0.000 1.150 161 P CA 0.867 63.969 63.100 0.002 0.000 0.814 161 P CB 0.250 31.946 31.700 -0.008 0.000 0.787 162 D N -0.330 120.065 120.400 -0.009 0.000 2.454 162 D HA 0.139 4.779 4.640 0.001 0.000 0.247 162 D C 1.115 177.408 176.300 -0.013 0.000 1.129 162 D CA -0.625 53.364 54.000 -0.019 0.000 0.877 162 D CB 1.308 42.098 40.800 -0.016 0.000 1.082 162 D HN -0.304 nan 8.370 nan 0.000 0.537 163 V N 5.130 125.028 119.914 -0.027 0.000 2.307 163 V HA -0.072 4.048 4.120 0.001 0.000 0.245 163 V C -0.857 175.234 176.094 -0.004 0.000 1.045 163 V CA 1.266 63.553 62.300 -0.022 0.000 1.024 163 V CB -1.157 30.645 31.823 -0.034 0.000 0.651 163 V HN 0.483 nan 8.190 nan 0.000 0.449 164 P HA -0.179 nan 4.420 nan 0.000 0.216 164 P C 1.747 179.062 177.300 0.025 0.000 1.150 164 P CA 1.462 64.569 63.100 0.012 0.000 0.837 164 P CB -0.094 31.609 31.700 0.005 0.000 0.786 165 R N -0.247 120.265 120.500 0.020 0.000 2.081 165 R HA -0.073 4.267 4.340 0.001 0.000 0.235 165 R C 2.332 178.675 176.300 0.073 0.000 1.131 165 R CA 1.939 58.059 56.100 0.032 0.000 0.960 165 R CB -1.210 29.096 30.300 0.010 0.000 0.856 165 R HN 0.151 nan 8.270 nan 0.000 0.436 166 G N 0.869 109.711 108.800 0.070 0.000 2.408 166 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 166 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 166 G C 1.494 176.468 174.900 0.122 0.000 1.150 166 G CA 0.576 45.755 45.100 0.133 0.000 0.776 166 G HN 0.321 nan 8.290 nan 0.000 0.542 167 R N 0.576 121.105 120.500 0.049 0.000 2.083 167 R HA -0.079 4.261 4.340 0.001 0.000 0.237 167 R C 2.415 178.737 176.300 0.037 0.000 1.137 167 R CA 1.671 57.784 56.100 0.021 0.000 0.951 167 R CB -0.365 29.950 30.300 0.024 0.000 0.851 167 R HN 0.230 nan 8.270 nan 0.000 0.434 168 K N 0.129 120.569 120.400 0.066 0.000 2.057 168 K HA -0.222 4.098 4.320 0.001 0.000 0.207 168 K C 2.117 178.776 176.600 0.097 0.000 1.049 168 K CA 1.724 58.053 56.287 0.070 0.000 0.931 168 K CB -0.561 31.980 32.500 0.067 0.000 0.714 168 K HN 0.304 nan 8.250 nan 0.000 0.440 169 Y N 1.552 121.863 120.300 0.018 0.000 2.145 169 Y HA -0.179 4.371 4.550 0.001 0.000 0.286 169 Y C 1.945 177.885 175.900 0.066 0.000 1.145 169 Y CA 1.511 59.632 58.100 0.035 0.000 1.148 169 Y CB -0.547 37.925 38.460 0.020 0.000 0.981 169 Y HN -0.008 nan 8.280 nan 0.000 0.507 170 L N 0.166 121.165 121.223 -0.373 0.000 2.093 170 L HA -0.162 4.178 4.340 0.001 0.000 0.208 170 L C 2.411 179.241 176.870 -0.066 0.000 1.085 170 L CA 1.635 56.236 54.840 -0.400 0.000 0.755 170 L CB -0.536 41.274 42.059 -0.415 0.000 0.904 170 L HN 0.297 nan 8.230 nan 0.000 0.435 171 E N 0.016 120.201 120.200 -0.025 0.000 2.077 171 E HA -0.213 4.137 4.350 0.001 0.000 0.193 171 E C 1.660 178.264 176.600 0.005 0.000 0.989 171 E CA 1.174 57.585 56.400 0.018 0.000 0.800 171 E CB -0.013 29.701 29.700 0.024 0.000 0.746 171 E HN 0.444 nan 8.360 nan 0.000 0.452 172 D N 0.580 120.988 120.400 0.013 0.000 2.178 172 D HA -0.130 4.511 4.640 0.001 0.000 0.201 172 D C 1.733 178.050 176.300 0.027 0.000 0.980 172 D CA 0.589 54.620 54.000 0.052 0.000 0.842 172 D CB -0.031 40.839 40.800 0.116 0.000 0.948 172 D HN 0.079 nan 8.370 nan 0.000 0.472 173 L N -0.502 120.685 121.223 -0.059 0.000 2.552 173 L HA 0.158 4.498 4.340 0.001 0.000 0.227 173 L C 1.504 178.253 176.870 -0.202 0.000 1.146 173 L CA 1.265 55.990 54.840 -0.191 0.000 0.858 173 L CB -0.075 41.889 42.059 -0.158 0.000 0.969 173 L HN 0.215 nan 8.230 nan 0.000 0.451 174 G N -2.513 106.211 108.800 -0.127 0.000 2.184 174 G HA2 -0.260 3.700 3.960 0.001 0.000 0.206 174 G HA3 -0.260 3.700 3.960 0.001 0.000 0.206 174 G C 0.315 175.059 174.900 -0.261 0.000 0.995 174 G CA -0.122 44.852 45.100 -0.210 0.000 0.651 174 G HN 0.198 nan 8.290 nan 0.000 0.511 175 F N 1.236 121.059 119.950 -0.211 0.000 2.471 175 F HA 0.634 5.161 4.527 0.000 0.000 0.353 175 F C 1.209 176.899 175.800 -0.182 0.000 1.113 175 F CA -0.044 57.828 58.000 -0.214 0.000 1.262 175 F CB 0.677 39.572 39.000 -0.174 0.000 1.146 175 F HN -0.052 nan 8.300 nan 0.000 0.578 176 R N 1.467 121.928 120.500 -0.066 0.000 2.343 176 R HA 0.484 4.825 4.340 0.001 0.000 0.320 176 R C -1.275 175.098 176.300 0.121 0.000 0.956 176 R CA -0.723 55.363 56.100 -0.024 0.000 0.836 176 R CB 1.287 31.517 30.300 -0.117 0.000 1.151 176 R HN 0.360 nan 8.270 nan 0.000 0.450 177 V N 3.001 122.991 119.914 0.126 0.000 2.585 177 V HA 0.016 4.136 4.120 0.001 0.000 0.296 177 V C 1.183 177.392 176.094 0.192 0.000 1.035 177 V CA 0.824 63.222 62.300 0.163 0.000 1.084 177 V CB 1.054 32.956 31.823 0.132 0.000 0.953 177 V HN 1.078 nan 8.190 nan 0.000 0.483 178 T N 1.263 115.952 114.554 0.224 0.000 3.056 178 T HA 0.308 4.658 4.350 0.001 0.000 0.241 178 T C 0.359 175.167 174.700 0.180 0.000 1.006 178 T CA -0.123 62.095 62.100 0.198 0.000 1.115 178 T CB 0.452 69.421 68.868 0.169 0.000 0.939 178 T HN 0.630 nan 8.240 nan 0.000 0.462 179 E N 1.325 121.642 120.200 0.195 0.000 2.408 179 E HA 0.548 4.899 4.350 0.001 0.000 0.275 179 E C -1.772 175.040 176.600 0.353 0.000 0.935 179 E CA -0.881 55.625 56.400 0.177 0.000 0.775 179 E CB 2.231 31.897 29.700 -0.057 0.000 1.277 179 E HN 0.504 nan 8.360 nan 0.000 0.455 180 D N 0.144 120.758 120.400 0.357 0.000 2.615 180 D HA 0.478 5.118 4.640 0.001 0.000 0.267 180 D C -0.937 175.628 176.300 0.442 0.000 1.236 180 D CA -0.619 53.659 54.000 0.463 0.000 0.839 180 D CB 0.831 41.820 40.800 0.315 0.000 1.380 180 D HN 0.337 nan 8.370 nan 0.000 0.433 181 I N 0.188 121.026 120.570 0.446 0.000 2.436 181 I HA 0.357 4.528 4.170 0.001 0.000 0.289 181 I C -0.287 176.066 176.117 0.394 0.000 1.010 181 I CA -0.469 61.064 61.300 0.389 0.000 1.098 181 I CB 1.706 39.912 38.000 0.344 0.000 1.266 181 I HN 0.200 nan 8.210 nan 0.000 0.434 182 Q N 3.857 123.875 119.800 0.363 0.000 2.544 182 Q HA 0.426 4.766 4.340 0.001 0.000 0.291 182 Q C -1.651 174.574 176.000 0.376 0.000 1.068 182 Q CA -1.001 55.023 55.803 0.368 0.000 0.785 182 Q CB 2.976 31.856 28.738 0.237 0.000 1.481 182 Q HN 0.676 nan 8.270 nan 0.000 0.430 183 D N -1.181 119.456 120.400 0.394 0.000 2.621 183 D HA 0.110 4.750 4.640 0.001 0.000 0.255 183 D C 0.024 176.476 176.300 0.253 0.000 1.122 183 D CA -0.495 53.715 54.000 0.350 0.000 1.096 183 D CB 0.315 41.376 40.800 0.435 0.000 1.282 183 D HN 0.535 nan 8.370 nan 0.000 0.619 184 D N -1.628 118.915 120.400 0.237 0.000 2.349 184 D HA -0.058 4.582 4.640 0.001 0.000 0.224 184 D C 0.279 176.655 176.300 0.126 0.000 1.029 184 D CA 0.391 54.487 54.000 0.160 0.000 0.879 184 D CB -0.212 40.669 40.800 0.135 0.000 0.906 184 D HN 0.580 nan 8.370 nan 0.000 0.528 185 E N -0.659 119.626 120.200 0.143 0.000 2.548 185 E HA 0.346 4.696 4.350 0.001 0.000 0.206 185 E C 0.839 177.486 176.600 0.079 0.000 1.005 185 E CA 0.065 56.527 56.400 0.103 0.000 0.951 185 E CB 0.646 30.412 29.700 0.111 0.000 1.035 185 E HN 0.313 nan 8.360 nan 0.000 0.470 186 G N 1.399 110.251 108.800 0.086 0.000 2.157 186 G HA2 -0.250 3.710 3.960 0.001 0.000 0.248 186 G HA3 -0.250 3.710 3.960 0.001 0.000 0.248 186 G C 0.391 175.303 174.900 0.021 0.000 0.979 186 G CA 0.314 45.448 45.100 0.055 0.000 0.650 186 G HN 0.237 nan 8.290 nan 0.000 0.529 187 T N 1.736 116.294 114.554 0.007 0.000 2.856 187 T HA 0.554 4.904 4.350 0.001 0.000 0.292 187 T C 0.347 174.945 174.700 -0.169 0.000 0.980 187 T CA 0.487 62.495 62.100 -0.153 0.000 1.091 187 T CB 1.533 70.211 68.868 -0.317 0.000 0.936 187 T HN 0.191 nan 8.240 nan 0.000 0.503 188 T N 3.277 117.711 114.554 -0.201 0.000 2.795 188 T HA 0.333 4.684 4.350 0.001 0.000 0.282 188 T C 0.082 174.648 174.700 -0.223 0.000 0.980 188 T CA -0.427 61.625 62.100 -0.080 0.000 1.012 188 T CB 0.736 69.605 68.868 0.003 0.000 0.936 188 T HN 0.576 nan 8.240 nan 0.000 0.457 189 Y N 1.281 121.619 120.300 0.063 0.000 2.524 189 Y HA 0.588 5.138 4.550 0.001 0.000 0.270 189 Y C 1.165 177.083 175.900 0.030 0.000 1.094 189 Y CA -0.199 57.929 58.100 0.046 0.000 1.276 189 Y CB 0.683 39.175 38.460 0.052 0.000 1.130 189 Y HN 0.757 nan 8.280 nan 0.000 0.536 190 A N -0.224 122.705 122.820 0.181 0.000 2.599 190 A HA 0.838 5.158 4.320 0.001 0.000 0.294 190 A C -1.661 175.931 177.584 0.014 0.000 1.055 190 A CA -0.183 51.841 52.037 -0.020 0.000 0.683 190 A CB 0.517 19.467 19.000 -0.084 0.000 1.278 190 A HN 0.150 nan 8.150 nan 0.000 0.412 191 A N 0.806 123.484 122.820 -0.237 0.000 2.549 191 A HA 0.791 5.112 4.320 0.001 0.000 0.297 191 A C -1.546 175.908 177.584 -0.218 0.000 1.061 191 A CA -0.362 51.679 52.037 0.008 0.000 0.690 191 A CB 1.085 20.102 19.000 0.028 0.000 1.287 191 A HN 0.965 nan 8.150 nan 0.000 0.402 192 W N 2.611 123.869 121.300 -0.071 0.000 2.702 192 W HA 0.628 5.289 4.660 0.001 0.000 0.331 192 W C -0.578 175.934 176.519 -0.012 0.000 1.049 192 W CA -0.577 56.685 57.345 -0.137 0.000 1.230 192 W CB 2.128 31.404 29.460 -0.307 0.000 1.408 192 W HN 0.783 nan 8.180 nan 0.000 0.492 193 M N 2.115 121.851 119.600 0.227 0.000 2.421 193 M HA 0.419 4.899 4.480 0.001 0.000 0.287 193 M C -1.525 175.010 176.300 0.393 0.000 1.183 193 M CA -0.720 54.734 55.300 0.255 0.000 0.916 193 M CB 1.943 34.624 32.600 0.135 0.000 1.701 193 M HN 0.584 nan 8.290 nan 0.000 0.470 194 H N 0.425 119.656 119.070 0.269 0.000 2.771 194 H HA 0.780 5.336 4.556 0.001 0.000 0.367 194 H C -0.437 174.935 175.328 0.072 0.000 1.172 194 H CA -0.746 55.428 56.048 0.210 0.000 1.186 194 H CB 1.984 31.802 29.762 0.092 0.000 1.790 194 H HN 0.661 nan 8.280 nan 0.000 0.556 195 R N 0.633 121.079 120.500 -0.090 0.000 2.243 195 R HA 0.038 4.379 4.340 0.001 0.000 0.193 195 R C 1.334 177.684 176.300 0.084 0.000 0.933 195 R CA 0.984 56.927 56.100 -0.262 0.000 1.105 195 R CB -0.186 29.881 30.300 -0.389 0.000 1.169 195 R HN 0.811 nan 8.270 nan 0.000 0.599 196 K N 0.151 120.658 120.400 0.180 0.000 2.487 196 K HA 0.113 4.434 4.320 0.001 0.000 0.192 196 K C 0.609 177.292 176.600 0.138 0.000 1.027 196 K CA 0.988 57.356 56.287 0.134 0.000 1.054 196 K CB 0.313 32.855 32.500 0.070 0.000 0.824 196 K HN 0.182 nan 8.250 nan 0.000 0.510 197 G N 1.212 110.101 108.800 0.148 0.000 2.131 197 G HA2 -0.281 3.679 3.960 0.001 0.000 0.223 197 G HA3 -0.281 3.679 3.960 0.001 0.000 0.223 197 G C 0.161 174.900 174.900 -0.268 0.000 0.990 197 G CA 0.384 45.350 45.100 -0.223 0.000 0.671 197 G HN 0.634 nan 8.290 nan 0.000 0.521 198 T N -3.707 110.730 114.554 -0.194 0.000 2.889 198 T HA 0.670 5.020 4.350 0.001 0.000 0.278 198 T C 1.466 176.032 174.700 -0.223 0.000 0.995 198 T CA 0.218 62.229 62.100 -0.149 0.000 0.966 198 T CB 1.648 70.516 68.868 -0.000 0.000 1.237 198 T HN 0.498 nan 8.240 nan 0.000 0.591 199 V N 1.402 121.223 119.914 -0.156 0.000 2.407 199 V HA 0.042 4.163 4.120 0.001 0.000 0.248 199 V C 0.993 177.216 176.094 0.216 0.000 1.055 199 V CA 1.961 64.185 62.300 -0.127 0.000 1.049 199 V CB -1.451 30.257 31.823 -0.191 0.000 0.662 199 V HN 1.097 nan 8.190 nan 0.000 0.455 200 H N -3.278 115.797 119.070 0.009 0.000 3.037 200 H HA 0.370 4.926 4.556 0.000 0.000 0.336 200 H C -0.539 174.833 175.328 0.072 0.000 1.323 200 H CA -1.016 55.087 56.048 0.092 0.000 1.159 200 H CB 0.921 30.730 29.762 0.080 0.000 1.882 200 H HN -0.061 nan 8.280 nan 0.000 0.535 201 D N 0.066 120.587 120.400 0.201 0.000 2.431 201 D HA 0.054 4.694 4.640 0.001 0.000 0.227 201 D C 0.172 176.544 176.300 0.121 0.000 1.030 201 D CA 0.858 54.928 54.000 0.117 0.000 0.897 201 D CB 1.450 42.452 40.800 0.336 0.000 1.058 201 D HN 0.479 nan 8.370 nan 0.000 0.500 202 T N -0.634 114.034 114.554 0.191 0.000 2.812 202 T HA 0.669 5.019 4.350 0.001 0.000 0.294 202 T C -1.875 172.834 174.700 0.014 0.000 1.159 202 T CA -0.526 61.633 62.100 0.098 0.000 1.008 202 T CB 2.098 71.019 68.868 0.088 0.000 1.289 202 T HN 0.010 nan 8.240 nan 0.000 0.514 203 A N 1.497 124.243 122.820 -0.124 0.000 2.606 203 A HA 0.789 5.110 4.320 0.001 0.000 0.293 203 A C -1.972 175.384 177.584 -0.380 0.000 1.082 203 A CA -0.656 51.167 52.037 -0.358 0.000 0.685 203 A CB 1.210 19.812 19.000 -0.663 0.000 1.284 203 A HN 0.753 nan 8.150 nan 0.000 0.408 204 L N 1.298 122.267 121.223 -0.423 0.000 2.313 204 L HA 0.595 4.935 4.340 0.001 0.000 0.283 204 L C -0.392 176.273 176.870 -0.343 0.000 1.013 204 L CA -0.439 54.218 54.840 -0.306 0.000 0.816 204 L CB 2.145 44.087 42.059 -0.194 0.000 1.236 204 L HN 0.725 nan 8.230 nan 0.000 0.419 205 T N 1.490 115.899 114.554 -0.243 0.000 2.779 205 T HA 0.380 4.730 4.350 0.001 0.000 0.280 205 T C 0.417 175.091 174.700 -0.043 0.000 0.987 205 T CA -0.547 61.451 62.100 -0.170 0.000 0.966 205 T CB 1.636 70.360 68.868 -0.240 0.000 0.933 205 T HN 0.727 nan 8.240 nan 0.000 0.442 206 G N 1.575 110.385 108.800 0.016 0.000 2.343 206 G HA2 0.524 4.485 3.960 0.001 0.000 0.254 206 G HA3 0.524 4.485 3.960 0.001 0.000 0.254 206 G C 0.252 175.189 174.900 0.062 0.000 1.277 206 G CA 0.034 45.154 45.100 0.033 0.000 0.909 206 G HN 1.021 nan 8.290 nan 0.000 0.502 207 G N 1.761 110.588 108.800 0.045 0.000 2.320 207 G HA2 0.308 4.268 3.960 0.001 0.000 0.296 207 G HA3 0.308 4.268 3.960 0.001 0.000 0.296 207 G C -0.897 174.022 174.900 0.031 0.000 1.306 207 G CA -1.146 43.984 45.100 0.051 0.000 0.836 207 G HN 0.609 nan 8.290 nan 0.000 0.517 208 N N 0.308 119.022 118.700 0.022 0.000 2.412 208 N HA 0.483 5.223 4.740 0.001 0.000 0.258 208 N C 0.489 175.996 175.510 -0.005 0.000 1.236 208 N CA 1.230 54.281 53.050 0.001 0.000 0.882 208 N CB 1.313 39.797 38.487 -0.005 0.000 1.066 208 N HN 1.142 nan 8.380 nan 0.000 0.465 209 G N 1.258 110.042 108.800 -0.026 0.000 2.600 209 G HA2 0.473 4.434 3.960 0.001 0.000 0.293 209 G HA3 0.473 4.434 3.960 0.001 0.000 0.293 209 G C -3.212 171.606 174.900 -0.137 0.000 1.408 209 G CA -0.854 44.210 45.100 -0.059 0.000 0.782 209 G HN 0.285 nan 8.290 nan 0.000 0.482 210 P HA 0.422 nan 4.420 nan 0.000 0.281 210 P C -0.784 176.294 177.300 -0.370 0.000 1.252 210 P CA -0.069 62.694 63.100 -0.561 0.000 0.778 210 P CB 1.309 32.222 31.700 -1.312 0.000 0.895 211 R N 1.554 121.990 120.500 -0.107 0.000 2.740 211 R HA 0.528 4.868 4.340 0.001 0.000 0.273 211 R C -0.928 175.499 176.300 0.212 0.000 0.998 211 R CA -1.247 54.850 56.100 -0.005 0.000 0.900 211 R CB 1.730 32.022 30.300 -0.014 0.000 1.223 211 R HN 0.333 nan 8.270 nan 0.000 0.466 212 L N 2.936 124.246 121.223 0.145 0.000 2.260 212 L HA 0.211 4.551 4.340 0.001 0.000 0.289 212 L C 1.151 178.050 176.870 0.049 0.000 1.057 212 L CA 0.226 55.149 54.840 0.139 0.000 0.811 212 L CB 0.533 42.633 42.059 0.070 0.000 1.184 212 L HN 0.641 nan 8.230 nan 0.000 0.429 213 H N 5.095 124.128 119.070 -0.062 0.000 2.307 213 H HA 0.040 4.596 4.556 0.001 0.000 0.303 213 H C -0.329 175.015 175.328 0.027 0.000 1.073 213 H CA 1.728 57.706 56.048 -0.118 0.000 1.338 213 H CB 0.408 30.023 29.762 -0.245 0.000 1.389 213 H HN 0.800 nan 8.280 nan 0.000 0.503 214 H N -3.029 116.143 119.070 0.170 0.000 2.967 214 H HA 0.359 4.916 4.556 0.001 0.000 0.318 214 H C -1.610 173.818 175.328 0.166 0.000 1.375 214 H CA -0.775 55.386 56.048 0.188 0.000 1.132 214 H CB 0.837 30.803 29.762 0.340 0.000 1.848 214 H HN -0.060 nan 8.280 nan 0.000 0.524 215 V N 0.635 120.719 119.914 0.283 0.000 2.555 215 V HA 0.684 4.805 4.120 0.001 0.000 0.302 215 V C 0.132 176.244 176.094 0.029 0.000 1.038 215 V CA -0.359 62.008 62.300 0.112 0.000 0.887 215 V CB 1.187 33.081 31.823 0.118 0.000 0.991 215 V HN 1.000 nan 8.190 nan 0.000 0.434 216 A N 4.326 126.913 122.820 -0.389 0.000 2.342 216 A HA 0.917 5.237 4.320 0.001 0.000 0.323 216 A C -1.221 176.015 177.584 -0.579 0.000 1.125 216 A CA -0.338 51.426 52.037 -0.455 0.000 0.785 216 A CB 0.789 19.112 19.000 -1.128 0.000 1.221 216 A HN 0.602 nan 8.150 nan 0.000 0.463 217 F N 1.073 120.966 119.950 -0.096 0.000 2.538 217 F HA 0.596 5.124 4.527 0.000 0.000 0.325 217 F C 0.972 176.791 175.800 0.032 0.000 1.066 217 F CA -0.127 57.849 58.000 -0.039 0.000 0.946 217 F CB 2.471 41.473 39.000 0.004 0.000 1.199 217 F HN 0.621 nan 8.300 nan 0.000 0.473 218 S N -0.037 115.806 115.700 0.238 0.000 2.593 218 S HA 0.810 5.280 4.470 0.001 0.000 0.297 218 S C -0.381 174.296 174.600 0.129 0.000 1.112 218 S CA -0.552 57.780 58.200 0.221 0.000 1.043 218 S CB 1.587 64.920 63.200 0.222 0.000 1.054 218 S HN 0.723 nan 8.310 nan 0.000 0.516 219 T N -1.083 113.523 114.554 0.087 0.000 2.949 219 T HA 0.481 4.832 4.350 0.001 0.000 0.287 219 T C 0.584 175.288 174.700 0.007 0.000 1.034 219 T CA -0.622 61.469 62.100 -0.014 0.000 1.018 219 T CB 0.650 69.504 68.868 -0.023 0.000 1.135 219 T HN 0.725 nan 8.240 nan 0.000 0.532 220 H N -0.032 119.098 119.070 0.100 0.000 2.326 220 H HA 0.194 4.750 4.556 0.001 0.000 0.301 220 H C 0.754 176.089 175.328 0.012 0.000 1.081 220 H CA 1.114 57.223 56.048 0.101 0.000 1.334 220 H CB 0.325 30.186 29.762 0.166 0.000 1.385 220 H HN 0.592 nan 8.280 nan 0.000 0.504 221 E N -0.691 119.518 120.200 0.014 0.000 2.416 221 E HA 0.186 4.536 4.350 0.001 0.000 0.273 221 E C 0.135 176.558 176.600 -0.295 0.000 0.935 221 E CA -0.659 55.645 56.400 -0.161 0.000 0.784 221 E CB 2.074 31.637 29.700 -0.228 0.000 1.301 221 E HN 0.087 nan 8.360 nan 0.000 0.454 222 K N 0.302 120.514 120.400 -0.313 0.000 2.097 222 K HA -0.185 4.135 4.320 0.001 0.000 0.206 222 K C 1.900 178.311 176.600 -0.314 0.000 1.049 222 K CA 1.789 57.778 56.287 -0.495 0.000 0.933 222 K CB -0.308 31.638 32.500 -0.924 0.000 0.717 222 K HN 0.519 nan 8.250 nan 0.000 0.442 223 H N 0.037 119.034 119.070 -0.122 0.000 2.456 223 H HA -0.007 4.549 4.556 0.000 0.000 0.296 223 H C 1.234 176.565 175.328 0.005 0.000 1.079 223 H CA 1.639 57.660 56.048 -0.044 0.000 1.322 223 H CB -0.535 29.212 29.762 -0.026 0.000 1.388 223 H HN 0.237 nan 8.280 nan 0.000 0.538 224 N N 0.431 118.921 118.700 -0.351 0.000 2.188 224 N HA -0.042 4.699 4.740 0.001 0.000 0.184 224 N C 1.489 176.976 175.510 -0.038 0.000 1.018 224 N CA 1.577 54.544 53.050 -0.137 0.000 0.858 224 N CB -0.013 38.361 38.487 -0.188 0.000 0.989 224 N HN 0.364 nan 8.380 nan 0.000 0.426 225 I N 0.500 121.076 120.570 0.009 0.000 2.286 225 I HA -0.174 3.997 4.170 0.001 0.000 0.245 225 I C 1.734 177.915 176.117 0.106 0.000 1.104 225 I CA 0.870 62.224 61.300 0.091 0.000 1.397 225 I CB -0.213 37.924 38.000 0.228 0.000 1.072 225 I HN 0.114 nan 8.210 nan 0.000 0.417 226 I N 0.707 121.364 120.570 0.145 0.000 2.208 226 I HA -0.337 3.833 4.170 0.001 0.000 0.245 226 I C 2.688 178.846 176.117 0.069 0.000 1.097 226 I CA 1.416 62.791 61.300 0.124 0.000 1.363 226 I CB -0.367 37.712 38.000 0.131 0.000 1.051 226 I HN 0.296 nan 8.210 nan 0.000 0.413 227 Q N 1.601 121.436 119.800 0.058 0.000 2.124 227 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 227 Q C 1.980 177.976 176.000 -0.006 0.000 0.977 227 Q CA 1.828 57.648 55.803 0.029 0.000 0.850 227 Q CB -0.426 28.332 28.738 0.033 0.000 0.901 227 Q HN 0.544 nan 8.270 nan 0.000 0.429 228 I N -0.303 120.256 120.570 -0.018 0.000 2.163 228 I HA -0.394 3.776 4.170 0.001 0.000 0.243 228 I C 2.303 178.405 176.117 -0.026 0.000 1.085 228 I CA 1.163 62.435 61.300 -0.047 0.000 1.347 228 I CB -0.502 37.464 38.000 -0.057 0.000 1.044 228 I HN 0.325 nan 8.210 nan 0.000 0.408 229 C N 0.623 119.924 119.300 0.002 0.000 2.413 229 C HA -0.191 4.270 4.460 0.001 0.000 0.276 229 C C 2.499 177.494 174.990 0.008 0.000 1.236 229 C CA 0.788 59.813 59.018 0.011 0.000 1.735 229 C CB -1.102 26.653 27.740 0.025 0.000 2.031 229 C HN 0.531 nan 8.230 nan 0.000 0.474 230 D N 0.554 120.960 120.400 0.011 0.000 2.123 230 D HA -0.160 4.480 4.640 0.001 0.000 0.196 230 D C 2.120 178.417 176.300 -0.005 0.000 0.992 230 D CA 1.317 55.322 54.000 0.007 0.000 0.833 230 D CB -0.491 40.316 40.800 0.012 0.000 0.954 230 D HN 0.562 nan 8.370 nan 0.000 0.455 231 K N 0.059 120.448 120.400 -0.018 0.000 2.057 231 K HA -0.067 4.253 4.320 0.001 0.000 0.206 231 K C 2.230 178.813 176.600 -0.029 0.000 1.050 231 K CA 0.795 57.062 56.287 -0.032 0.000 0.935 231 K CB -0.028 32.438 32.500 -0.058 0.000 0.715 231 K HN 0.049 nan 8.250 nan 0.000 0.439 232 M N -0.147 119.438 119.600 -0.025 0.000 2.159 232 M HA -0.096 4.384 4.480 0.001 0.000 0.263 232 M C 2.233 178.534 176.300 0.002 0.000 1.063 232 M CA 1.749 57.044 55.300 -0.008 0.000 1.110 232 M CB -0.436 32.168 32.600 0.007 0.000 1.374 232 M HN 0.385 nan 8.290 nan 0.000 0.411 233 G N 0.093 108.894 108.800 0.003 0.000 2.421 233 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 233 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 233 G C 1.640 176.540 174.900 0.001 0.000 1.171 233 G CA 1.010 46.113 45.100 0.005 0.000 0.775 233 G HN 0.541 nan 8.290 nan 0.000 0.543 234 A N 0.486 123.304 122.820 -0.004 0.000 1.940 234 A HA 0.070 4.390 4.320 0.001 0.000 0.219 234 A C 2.291 179.871 177.584 -0.007 0.000 1.176 234 A CA 1.243 53.276 52.037 -0.006 0.000 0.631 234 A CB -0.362 18.632 19.000 -0.010 0.000 0.814 234 A HN 0.370 nan 8.150 nan 0.000 0.446 235 L N -1.693 119.525 121.223 -0.008 0.000 2.599 235 L HA 0.072 4.412 4.340 0.001 0.000 0.230 235 L C 0.478 177.349 176.870 0.001 0.000 1.141 235 L CA -0.206 54.630 54.840 -0.006 0.000 0.877 235 L CB -0.097 41.956 42.059 -0.011 0.000 1.009 235 L HN 0.286 nan 8.230 nan 0.000 0.447 236 R N 1.065 121.566 120.500 0.003 0.000 3.422 236 R HA -0.173 4.167 4.340 0.001 0.000 0.267 236 R C 0.313 176.618 176.300 0.009 0.000 1.074 236 R CA 0.960 57.063 56.100 0.005 0.000 0.718 236 R CB -2.227 28.075 30.300 0.003 0.000 1.157 236 R HN 0.597 nan 8.270 nan 0.000 0.440 237 I N -2.953 117.626 120.570 0.015 0.000 3.569 237 I HA 0.165 4.335 4.170 0.001 0.000 0.334 237 I C 1.425 177.559 176.117 0.029 0.000 1.570 237 I CA 0.056 61.371 61.300 0.024 0.000 1.082 237 I CB 0.929 38.954 38.000 0.042 0.000 1.323 237 I HN 0.026 nan 8.210 nan 0.000 0.489 238 S N 0.636 116.348 115.700 0.020 0.000 2.469 238 S HA -0.220 4.250 4.470 0.001 0.000 0.238 238 S C 1.535 176.147 174.600 0.021 0.000 0.998 238 S CA 1.304 59.517 58.200 0.022 0.000 0.957 238 S CB -0.582 62.627 63.200 0.015 0.000 0.764 238 S HN 0.734 nan 8.310 nan 0.000 0.514 239 D N 1.429 121.838 120.400 0.014 0.000 2.350 239 D HA -0.131 4.510 4.640 0.001 0.000 0.216 239 D C 1.495 177.803 176.300 0.013 0.000 0.968 239 D CA 0.457 54.462 54.000 0.008 0.000 0.894 239 D CB -0.332 40.467 40.800 -0.002 0.000 0.909 239 D HN 0.318 nan 8.370 nan 0.000 0.520 240 R N 0.257 120.774 120.500 0.028 0.000 2.317 240 R HA 0.291 4.631 4.340 0.001 0.000 0.208 240 R C 0.562 176.908 176.300 0.077 0.000 0.914 240 R CA -0.297 55.827 56.100 0.039 0.000 1.060 240 R CB -0.031 30.300 30.300 0.051 0.000 1.015 240 R HN 0.315 nan 8.270 nan 0.000 0.498 241 I N 1.714 122.326 120.570 0.070 0.000 2.363 241 I HA 0.014 4.185 4.170 0.001 0.000 0.292 241 I C 1.692 177.860 176.117 0.084 0.000 1.075 241 I CA 0.085 61.435 61.300 0.084 0.000 1.333 241 I CB 1.002 39.036 38.000 0.058 0.000 1.415 241 I HN 0.116 nan 8.210 nan 0.000 0.502 242 E N 6.800 127.078 120.200 0.130 0.000 2.060 242 E HA 0.038 4.389 4.350 0.001 0.000 0.189 242 E C 0.726 177.407 176.600 0.135 0.000 0.974 242 E CA 0.491 56.968 56.400 0.127 0.000 0.808 242 E CB 0.607 30.406 29.700 0.165 0.000 0.768 242 E HN 0.557 nan 8.360 nan 0.000 0.453 243 R N -1.195 119.433 120.500 0.214 0.000 2.561 243 R HA 0.428 4.768 4.340 0.001 0.000 0.266 243 R C -0.856 175.581 176.300 0.230 0.000 1.091 243 R CA 0.331 56.550 56.100 0.197 0.000 0.927 243 R CB 1.630 32.046 30.300 0.194 0.000 1.240 243 R HN 0.297 nan 8.270 nan 0.000 0.449 244 G N 3.234 112.079 108.800 0.075 0.000 2.466 244 G HA2 -0.117 3.844 3.960 0.001 0.000 0.316 244 G HA3 -0.117 3.844 3.960 0.001 0.000 0.316 244 G C -2.779 172.042 174.900 -0.131 0.000 1.270 244 G CA -0.589 44.425 45.100 -0.144 0.000 0.982 244 G HN 0.559 nan 8.290 nan 0.000 0.506 245 P HA 0.602 nan 4.420 nan 0.000 0.274 245 P C 0.386 177.179 177.300 -0.846 0.000 1.246 245 P CA 0.761 63.503 63.100 -0.596 0.000 0.795 245 P CB 1.451 32.918 31.700 -0.390 0.000 1.006 246 G N -0.065 107.675 108.800 -1.768 0.000 2.663 246 G HA2 0.533 4.493 3.960 0.001 0.000 0.299 246 G HA3 0.533 4.493 3.960 0.001 0.000 0.299 246 G C -1.652 172.057 174.900 -1.985 0.000 1.372 246 G CA -0.812 43.198 45.100 -1.816 0.000 0.781 246 G HN 0.625 nan 8.290 nan 0.000 0.491 247 R N 0.067 119.523 120.500 -1.740 0.000 2.338 247 R HA 0.515 4.855 4.340 0.001 0.000 0.317 247 R C -0.555 175.541 176.300 -0.340 0.000 0.968 247 R CA -0.611 55.001 56.100 -0.814 0.000 0.849 247 R CB 0.263 30.182 30.300 -0.635 0.000 1.128 247 R HN 0.538 nan 8.270 nan 0.000 0.448 248 H N 2.262 121.290 119.070 -0.069 0.000 2.629 248 H HA 0.166 4.722 4.556 0.000 0.000 0.357 248 H C 0.958 176.113 175.328 -0.289 0.000 1.121 248 H CA 0.832 56.760 56.048 -0.200 0.000 1.406 248 H CB 1.723 31.336 29.762 -0.248 0.000 1.456 248 H HN 0.904 nan 8.280 nan 0.000 0.579 249 G N 2.353 111.009 108.800 -0.240 0.000 2.551 249 G HA2 -0.095 3.865 3.960 0.001 0.000 0.214 249 G HA3 -0.095 3.865 3.960 0.001 0.000 0.214 249 G C 0.186 174.696 174.900 -0.650 0.000 1.250 249 G CA 0.029 44.832 45.100 -0.496 0.000 0.825 249 G HN 0.456 nan 8.290 nan 0.000 0.549 250 V N 1.999 121.264 119.914 -1.082 0.000 2.557 250 V HA 0.268 4.389 4.120 0.001 0.000 0.301 250 V C 1.405 177.119 176.094 -0.634 0.000 1.026 250 V CA 1.537 63.287 62.300 -0.917 0.000 1.137 250 V CB 0.448 31.386 31.823 -1.474 0.000 0.917 250 V HN 1.369 nan 8.190 nan 0.000 0.484 251 S N 3.182 118.678 115.700 -0.341 0.000 1.762 251 S HA -0.303 4.167 4.470 0.001 0.000 0.244 251 S C 1.015 175.632 174.600 0.027 0.000 0.965 251 S CA 1.247 59.347 58.200 -0.165 0.000 1.348 251 S CB -1.720 61.384 63.200 -0.160 0.000 1.653 251 S HN 1.881 nan 8.310 nan 0.000 0.536 252 N N 1.135 119.816 118.700 -0.032 0.000 2.828 252 N HA -0.164 4.576 4.740 0.001 0.000 0.248 252 N C -0.031 175.448 175.510 -0.052 0.000 1.044 252 N CA 2.119 55.132 53.050 -0.063 0.000 0.851 252 N CB -1.666 36.834 38.487 0.021 0.000 1.136 252 N HN 1.914 nan 8.380 nan 0.000 0.572 253 A N -0.158 122.622 122.820 -0.068 0.000 2.316 253 A HA 0.523 4.843 4.320 0.001 0.000 0.284 253 A C 0.049 177.587 177.584 -0.077 0.000 1.115 253 A CA -0.399 51.511 52.037 -0.211 0.000 0.812 253 A CB 0.157 18.657 19.000 -0.833 0.000 1.064 253 A HN 0.310 nan 8.150 nan 0.000 0.489 254 F N 2.284 122.108 119.950 -0.210 0.000 2.429 254 F HA 0.505 5.033 4.527 0.001 0.000 0.348 254 F C -0.062 175.625 175.800 -0.188 0.000 1.109 254 F CA 0.551 58.426 58.000 -0.209 0.000 1.232 254 F CB 0.477 39.401 39.000 -0.127 0.000 1.157 254 F HN 0.612 nan 8.300 nan 0.000 0.564 255 Y N 4.490 124.351 120.300 -0.733 0.000 2.625 255 Y HA 0.774 5.325 4.550 0.000 0.000 0.338 255 Y C -2.359 173.205 175.900 -0.560 0.000 1.123 255 Y CA -1.821 55.947 58.100 -0.554 0.000 1.046 255 Y CB 1.251 39.258 38.460 -0.754 0.000 1.299 255 Y HN 0.690 nan 8.280 nan 0.000 0.464 256 L N 1.956 123.037 121.223 -0.236 0.000 2.545 256 L HA 0.610 4.950 4.340 0.001 0.000 0.258 256 L C -2.424 174.318 176.870 -0.214 0.000 0.942 256 L CA -0.909 53.819 54.840 -0.187 0.000 0.855 256 L CB 2.127 44.117 42.059 -0.114 0.000 1.374 256 L HN 0.718 nan 8.230 nan 0.000 0.411 257 Y N 5.203 125.623 120.300 0.201 0.000 2.341 257 Y HA 0.758 5.308 4.550 0.001 0.000 0.338 257 Y C 0.176 176.173 175.900 0.162 0.000 0.965 257 Y CA -0.630 57.596 58.100 0.211 0.000 1.108 257 Y CB 1.646 40.290 38.460 0.305 0.000 1.180 257 Y HN 0.592 nan 8.280 nan 0.000 0.458 258 I N 0.686 121.434 120.570 0.297 0.000 3.042 258 I HA 0.735 4.905 4.170 0.001 0.000 0.310 258 I C -1.660 174.582 176.117 0.208 0.000 1.117 258 I CA -1.375 60.068 61.300 0.238 0.000 1.003 258 I CB 2.621 40.771 38.000 0.251 0.000 1.228 258 I HN 0.409 nan 8.210 nan 0.000 0.443 259 L N 3.160 124.442 121.223 0.099 0.000 2.333 259 L HA 0.421 4.761 4.340 0.001 0.000 0.280 259 L C -0.507 176.115 176.870 -0.413 0.000 1.004 259 L CA -0.770 54.029 54.840 -0.068 0.000 0.820 259 L CB 1.575 43.591 42.059 -0.072 0.000 1.247 259 L HN 0.708 nan 8.230 nan 0.000 0.416 260 D N 3.782 123.831 120.400 -0.584 0.000 2.398 260 D HA 0.144 4.784 4.640 0.001 0.000 0.247 260 D C -2.039 173.855 176.300 -0.677 0.000 1.227 260 D CA -1.892 51.375 54.000 -1.222 0.000 0.980 260 D CB 0.729 41.083 40.800 -0.744 0.000 1.106 260 D HN 0.135 nan 8.370 nan 0.000 0.493 261 P HA -0.094 nan 4.420 nan 0.000 0.218 261 P C 0.239 177.409 177.300 -0.217 0.000 1.146 261 P CA 1.239 64.166 63.100 -0.289 0.000 0.813 261 P CB 0.134 31.732 31.700 -0.171 0.000 0.778 262 D N -1.761 118.499 120.400 -0.234 0.000 2.342 262 D HA 0.077 4.717 4.640 0.001 0.000 0.221 262 D C 0.090 176.155 176.300 -0.392 0.000 1.101 262 D CA 0.048 53.870 54.000 -0.296 0.000 0.837 262 D CB -0.573 40.021 40.800 -0.344 0.000 0.938 262 D HN 0.022 nan 8.370 nan 0.000 0.508 263 N N 0.767 119.288 118.700 -0.298 0.000 2.741 263 N HA -0.174 4.567 4.740 0.001 0.000 0.251 263 N C -0.572 174.821 175.510 -0.196 0.000 1.112 263 N CA 0.516 53.428 53.050 -0.230 0.000 0.750 263 N CB -1.154 37.222 38.487 -0.185 0.000 1.119 263 N HN 0.385 nan 8.380 nan 0.000 0.561 264 H N 0.665 119.693 119.070 -0.070 0.000 2.848 264 H HA 0.143 4.699 4.556 0.001 0.000 0.317 264 H C 1.020 176.361 175.328 0.021 0.000 1.046 264 H CA 0.111 56.155 56.048 -0.007 0.000 1.470 264 H CB 0.536 30.338 29.762 0.067 0.000 1.483 264 H HN 0.211 nan 8.280 nan 0.000 0.548 265 R N 3.779 124.380 120.500 0.169 0.000 2.308 265 R HA 0.239 4.580 4.340 0.001 0.000 0.305 265 R C -0.756 175.734 176.300 0.317 0.000 1.053 265 R CA -0.570 55.640 56.100 0.184 0.000 0.957 265 R CB 0.296 30.643 30.300 0.077 0.000 1.022 265 R HN 0.406 nan 8.270 nan 0.000 0.461 266 I N 3.555 124.332 120.570 0.346 0.000 2.433 266 I HA 0.265 4.435 4.170 0.001 0.000 0.292 266 I C -0.051 176.254 176.117 0.312 0.000 1.001 266 I CA -0.552 60.980 61.300 0.386 0.000 1.119 266 I CB 1.612 39.885 38.000 0.455 0.000 1.289 266 I HN 0.735 nan 8.210 nan 0.000 0.438 267 E N 6.122 126.465 120.200 0.237 0.000 2.204 267 E HA 0.508 4.858 4.350 0.001 0.000 0.276 267 E C -1.191 175.468 176.600 0.097 0.000 0.974 267 E CA -0.674 55.733 56.400 0.011 0.000 0.815 267 E CB 1.558 31.173 29.700 -0.143 0.000 1.119 267 E HN 0.318 nan 8.360 nan 0.000 0.393 268 I N 3.984 124.588 120.570 0.058 0.000 2.412 268 I HA 0.357 4.527 4.170 0.001 0.000 0.296 268 I C -0.700 175.536 176.117 0.199 0.000 0.987 268 I CA -0.683 60.700 61.300 0.137 0.000 1.180 268 I CB 0.751 38.800 38.000 0.082 0.000 1.340 268 I HN 0.607 nan 8.210 nan 0.000 0.455 269 Y N 3.537 123.894 120.300 0.094 0.000 2.479 269 Y HA 0.562 5.113 4.550 0.001 0.000 0.338 269 Y C -0.754 175.237 175.900 0.152 0.000 1.055 269 Y CA -0.299 57.891 58.100 0.151 0.000 1.023 269 Y CB 2.126 40.705 38.460 0.199 0.000 1.287 269 Y HN 0.693 nan 8.280 nan 0.000 0.447 270 T N 4.727 119.254 114.554 -0.046 0.000 2.942 270 T HA 0.313 4.663 4.350 0.001 0.000 0.327 270 T C -1.505 173.134 174.700 -0.102 0.000 1.360 270 T CA -0.246 61.855 62.100 0.003 0.000 1.055 270 T CB 1.372 70.283 68.868 0.072 0.000 1.261 270 T HN 0.826 nan 8.240 nan 0.000 0.485 271 Q N 1.362 121.153 119.800 -0.015 0.000 2.481 271 Q HA -0.143 4.197 4.340 0.001 0.000 0.283 271 Q C -0.400 175.590 176.000 -0.016 0.000 1.292 271 Q CA 0.989 56.798 55.803 0.011 0.000 0.819 271 Q CB -1.302 27.452 28.738 0.026 0.000 1.202 271 Q HN 0.871 nan 8.270 nan 0.000 0.446 272 D N -0.023 120.347 120.400 -0.049 0.000 2.376 272 D HA 0.285 4.926 4.640 0.001 0.000 0.268 272 D C 0.350 176.693 176.300 0.072 0.000 1.252 272 D CA 0.102 54.094 54.000 -0.014 0.000 1.041 272 D CB 0.252 41.027 40.800 -0.042 0.000 1.109 272 D HN 0.273 nan 8.370 nan 0.000 0.552 273 Y N -3.748 116.592 120.300 0.067 0.000 2.630 273 Y HA 0.509 5.059 4.550 0.001 0.000 0.337 273 Y C -0.723 175.234 175.900 0.095 0.000 1.051 273 Y CA -1.969 56.178 58.100 0.078 0.000 1.121 273 Y CB 0.460 38.948 38.460 0.046 0.000 1.299 273 Y HN 0.396 nan 8.280 nan 0.000 0.498 274 Y N 1.592 122.012 120.300 0.199 0.000 2.335 274 Y HA 0.375 4.926 4.550 0.001 0.000 0.331 274 Y C 0.743 176.703 175.900 0.099 0.000 1.094 274 Y CA 0.286 58.434 58.100 0.081 0.000 1.253 274 Y CB 1.360 39.869 38.460 0.081 0.000 1.203 274 Y HN 0.848 nan 8.280 nan 0.000 0.508 275 T N 0.445 114.552 114.554 -0.745 0.000 3.145 275 T HA 0.218 4.568 4.350 0.001 0.000 0.281 275 T C 1.410 175.619 174.700 -0.820 0.000 1.003 275 T CA 0.171 61.866 62.100 -0.675 0.000 0.901 275 T CB -0.008 68.442 68.868 -0.696 0.000 1.112 275 T HN 0.759 nan 8.240 nan 0.000 0.535 276 G N 1.137 109.066 108.800 -1.452 0.000 2.534 276 G HA2 0.044 4.004 3.960 0.001 0.000 0.217 276 G HA3 0.044 4.004 3.960 0.001 0.000 0.217 276 G C 0.131 174.944 174.900 -0.145 0.000 1.128 276 G CA -0.072 44.685 45.100 -0.571 0.000 0.784 276 G HN 0.443 nan 8.290 nan 0.000 0.542 277 D N 0.526 120.837 120.400 -0.148 0.000 2.389 277 D HA 0.204 4.844 4.640 0.001 0.000 0.247 277 D C -0.991 175.337 176.300 0.048 0.000 1.128 277 D CA -1.817 52.227 54.000 0.073 0.000 0.884 277 D CB 1.792 42.680 40.800 0.147 0.000 1.194 277 D HN 0.057 nan 8.370 nan 0.000 0.441 278 P HA -0.088 nan 4.420 nan 0.000 0.223 278 P C 0.244 177.575 177.300 0.051 0.000 1.151 278 P CA 0.800 63.931 63.100 0.052 0.000 0.787 278 P CB 0.300 32.023 31.700 0.039 0.000 0.788 279 D N -1.389 119.042 120.400 0.051 0.000 2.427 279 D HA -0.001 4.640 4.640 0.001 0.000 0.224 279 D C 0.191 176.521 176.300 0.050 0.000 1.157 279 D CA -0.899 53.130 54.000 0.047 0.000 0.828 279 D CB -1.568 39.257 40.800 0.041 0.000 0.974 279 D HN -0.041 nan 8.370 nan 0.000 0.498 280 N N 2.106 120.838 118.700 0.054 0.000 2.301 280 N HA -0.015 4.726 4.740 0.001 0.000 0.267 280 N C -2.332 173.214 175.510 0.059 0.000 1.304 280 N CA -0.581 52.501 53.050 0.052 0.000 0.851 280 N CB 0.399 38.909 38.487 0.039 0.000 1.070 280 N HN -0.029 nan 8.380 nan 0.000 0.483 281 P HA 0.036 nan 4.420 nan 0.000 0.266 281 P C -0.500 176.828 177.300 0.047 0.000 1.215 281 P CA -0.071 63.047 63.100 0.029 0.000 0.763 281 P CB 0.833 32.531 31.700 -0.004 0.000 0.806 282 T N 3.739 118.326 114.554 0.054 0.000 2.913 282 T HA 0.454 4.804 4.350 0.001 0.000 0.297 282 T C -0.125 174.603 174.700 0.047 0.000 1.029 282 T CA -0.318 61.827 62.100 0.076 0.000 1.104 282 T CB -0.152 68.766 68.868 0.084 0.000 0.964 282 T HN 0.147 nan 8.240 nan 0.000 0.532 283 I N 3.649 124.261 120.570 0.070 0.000 2.418 283 I HA 0.303 4.473 4.170 0.001 0.000 0.287 283 I C 0.026 176.188 176.117 0.075 0.000 1.008 283 I CA -0.670 60.636 61.300 0.010 0.000 1.104 283 I CB 2.302 40.303 38.000 0.003 0.000 1.264 283 I HN 0.517 nan 8.210 nan 0.000 0.438 284 T N 4.512 119.069 114.554 0.005 0.000 2.779 284 T HA 0.416 4.766 4.350 0.001 0.000 0.280 284 T C -1.052 173.671 174.700 0.037 0.000 0.987 284 T CA -0.392 61.775 62.100 0.112 0.000 0.966 284 T CB 0.593 69.526 68.868 0.108 0.000 0.933 284 T HN 0.270 nan 8.240 nan 0.000 0.442 285 W N 2.410 123.757 121.300 0.079 0.000 2.570 285 W HA 0.448 5.109 4.660 0.001 0.000 0.337 285 W C 0.667 177.256 176.519 0.117 0.000 1.067 285 W CA -0.892 56.505 57.345 0.086 0.000 1.229 285 W CB 0.659 30.141 29.460 0.038 0.000 1.355 285 W HN 0.477 nan 8.180 nan 0.000 0.555 286 N N 1.355 120.278 118.700 0.373 0.000 2.530 286 N HA -0.003 4.737 4.740 0.001 0.000 0.273 286 N C 0.787 176.406 175.510 0.181 0.000 1.173 286 N CA -0.006 53.233 53.050 0.314 0.000 0.967 286 N CB 1.813 40.555 38.487 0.426 0.000 1.109 286 N HN 0.500 nan 8.380 nan 0.000 0.453 287 V N 4.346 124.264 119.914 0.006 0.000 2.594 287 V HA -0.164 3.956 4.120 0.001 0.000 0.253 287 V C 1.480 177.338 176.094 -0.394 0.000 1.069 287 V CA 1.633 63.731 62.300 -0.336 0.000 1.082 287 V CB -0.776 30.516 31.823 -0.885 0.000 0.680 287 V HN 0.684 nan 8.190 nan 0.000 0.469 288 H N -1.134 117.921 119.070 -0.026 0.000 2.539 288 H HA 0.158 4.715 4.556 0.000 0.000 0.269 288 H C 0.473 175.406 175.328 -0.659 0.000 0.980 288 H CA 0.280 56.267 56.048 -0.101 0.000 1.152 288 H CB 0.060 30.008 29.762 0.311 0.000 1.407 288 H HN 0.426 nan 8.280 nan 0.000 0.564 289 D N 1.588 121.638 120.400 -0.583 0.000 2.338 289 D HA -0.076 4.564 4.640 0.001 0.000 0.255 289 D C 0.992 177.039 176.300 -0.421 0.000 1.237 289 D CA -0.041 53.425 54.000 -0.889 0.000 0.883 289 D CB 0.370 41.110 40.800 -0.100 0.000 1.087 289 D HN 0.089 nan 8.370 nan 0.000 0.485 290 N N 2.843 121.283 118.700 -0.434 0.000 2.571 290 N HA -0.092 4.648 4.740 0.001 0.000 0.189 290 N C 0.818 176.274 175.510 -0.089 0.000 1.154 290 N CA 0.753 53.690 53.050 -0.188 0.000 0.907 290 N CB 0.210 38.649 38.487 -0.080 0.000 0.977 290 N HN 0.477 nan 8.380 nan 0.000 0.449 291 Q N -0.797 118.985 119.800 -0.030 0.000 2.247 291 Q HA 0.102 4.443 4.340 0.001 0.000 0.204 291 Q C 1.427 177.466 176.000 0.065 0.000 0.872 291 Q CA -0.224 55.623 55.803 0.072 0.000 0.951 291 Q CB 0.475 29.245 28.738 0.054 0.000 1.099 291 Q HN 0.491 nan 8.270 nan 0.000 0.501 292 R N 0.013 120.431 120.500 -0.137 0.000 2.119 292 R HA 0.032 4.372 4.340 0.001 0.000 0.222 292 R C 1.634 177.539 176.300 -0.657 0.000 1.088 292 R CA 0.728 56.447 56.100 -0.634 0.000 0.984 292 R CB 0.105 30.203 30.300 -0.337 0.000 0.884 292 R HN 0.044 nan 8.270 nan 0.000 0.447 293 R N 0.044 120.332 120.500 -0.354 0.000 2.121 293 R HA 0.104 4.444 4.340 0.001 0.000 0.206 293 R C -0.213 175.971 176.300 -0.193 0.000 1.094 293 R CA 0.615 56.522 56.100 -0.322 0.000 1.055 293 R CB 0.230 30.326 30.300 -0.340 0.000 0.964 293 R HN 0.147 nan 8.270 nan 0.000 0.473 294 D N -0.131 120.186 120.400 -0.139 0.000 2.414 294 D HA 0.021 4.661 4.640 0.001 0.000 0.232 294 D C 0.331 176.627 176.300 -0.008 0.000 1.070 294 D CA -0.408 53.553 54.000 -0.065 0.000 0.839 294 D CB 0.683 41.460 40.800 -0.039 0.000 1.079 294 D HN 0.176 nan 8.370 nan 0.000 0.521 295 W N 4.536 125.664 121.300 -0.287 0.000 2.364 295 W HA -0.131 4.529 4.660 0.000 0.000 0.281 295 W C 0.002 176.573 176.519 0.086 0.000 1.219 295 W CA 0.214 57.479 57.345 -0.134 0.000 1.220 295 W CB 0.134 29.495 29.460 -0.166 0.000 1.127 295 W HN 0.621 nan 8.180 nan 0.000 0.556 296 W N 0.179 121.530 121.300 0.085 0.000 3.256 296 W HA 0.286 4.946 4.660 0.000 0.000 0.269 296 W C 1.817 178.307 176.519 -0.048 0.000 1.310 296 W CA 0.566 57.891 57.345 -0.033 0.000 1.673 296 W CB -1.360 28.115 29.460 0.024 0.000 1.115 296 W HN 0.195 nan 8.180 nan 0.000 0.686 297 G N 1.125 109.998 108.800 0.122 0.000 2.148 297 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 297 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 297 G C 0.361 175.282 174.900 0.035 0.000 0.981 297 G CA -0.088 45.042 45.100 0.050 0.000 0.670 297 G HN 0.153 nan 8.290 nan 0.000 0.528 298 N N 1.763 120.513 118.700 0.083 0.000 2.441 298 N HA 0.321 5.062 4.740 0.001 0.000 0.251 298 N C -1.982 173.522 175.510 -0.010 0.000 1.242 298 N CA -0.663 52.425 53.050 0.063 0.000 0.898 298 N CB 0.828 39.381 38.487 0.110 0.000 1.100 298 N HN 0.247 nan 8.380 nan 0.000 0.443 299 P HA 0.062 nan 4.420 nan 0.000 0.275 299 P C -0.447 176.808 177.300 -0.074 0.000 1.228 299 P CA -0.229 62.843 63.100 -0.046 0.000 0.786 299 P CB 0.728 32.433 31.700 0.008 0.000 0.927 300 V N 4.104 123.962 119.914 -0.093 0.000 2.432 300 V HA 0.046 4.167 4.120 0.001 0.000 0.271 300 V C 0.997 177.028 176.094 -0.106 0.000 1.046 300 V CA -0.580 61.601 62.300 -0.199 0.000 0.945 300 V CB 0.955 32.578 31.823 -0.333 0.000 0.992 300 V HN 0.444 nan 8.190 nan 0.000 0.471 301 V N 5.648 125.492 119.914 -0.117 0.000 2.599 301 V HA 0.171 4.291 4.120 0.001 0.000 0.300 301 V C -0.872 175.246 176.094 0.041 0.000 1.034 301 V CA -0.765 61.515 62.300 -0.033 0.000 1.115 301 V CB 0.374 32.184 31.823 -0.022 0.000 0.934 301 V HN 0.707 nan 8.190 nan 0.000 0.485 302 P HA -0.187 nan 4.420 nan 0.000 0.216 302 P C 1.922 179.322 177.300 0.167 0.000 1.150 302 P CA 2.232 65.444 63.100 0.186 0.000 0.843 302 P CB -0.076 31.699 31.700 0.125 0.000 0.787 303 S N -2.232 113.524 115.700 0.093 0.000 2.419 303 S HA -0.189 4.281 4.470 0.001 0.000 0.233 303 S C 1.967 176.595 174.600 0.047 0.000 1.016 303 S CA 0.560 58.793 58.200 0.055 0.000 0.974 303 S CB -1.719 61.492 63.200 0.018 0.000 0.786 303 S HN 0.197 nan 8.310 nan 0.000 0.492 304 W N 1.094 122.312 121.300 -0.137 0.000 2.374 304 W HA -0.033 4.627 4.660 0.001 0.000 0.288 304 W C 1.522 177.999 176.519 -0.069 0.000 1.218 304 W CA 1.166 58.390 57.345 -0.202 0.000 1.245 304 W CB -0.217 28.992 29.460 -0.419 0.000 1.126 304 W HN 0.320 nan 8.180 nan 0.000 0.545 305 Y N -0.929 119.548 120.300 0.296 0.000 2.365 305 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 305 Y C 2.796 178.742 175.900 0.075 0.000 1.119 305 Y CA 1.793 60.017 58.100 0.206 0.000 1.203 305 Y CB -1.022 37.553 38.460 0.192 0.000 1.026 305 Y HN -0.008 nan 8.280 nan 0.000 0.549 306 T N -3.462 111.196 114.554 0.174 0.000 3.023 306 T HA 0.103 4.453 4.350 0.001 0.000 0.249 306 T C 0.441 175.139 174.700 -0.003 0.000 1.050 306 T CA 0.108 62.259 62.100 0.085 0.000 1.088 306 T CB 0.098 69.012 68.868 0.076 0.000 0.946 306 T HN -0.136 nan 8.240 nan 0.000 0.480 307 E N 1.606 121.765 120.200 -0.069 0.000 2.191 307 E HA 0.782 5.132 4.350 0.001 0.000 0.278 307 E C -0.606 175.843 176.600 -0.251 0.000 0.972 307 E CA -0.537 55.783 56.400 -0.133 0.000 0.804 307 E CB 1.783 31.405 29.700 -0.129 0.000 1.110 307 E HN 0.568 nan 8.360 nan 0.000 0.394 308 A N 1.552 124.259 122.820 -0.189 0.000 2.601 308 A HA 0.532 4.853 4.320 0.001 0.000 0.291 308 A C -0.779 176.748 177.584 -0.095 0.000 1.075 308 A CA -0.722 51.194 52.037 -0.202 0.000 0.671 308 A CB 1.167 20.070 19.000 -0.161 0.000 1.277 308 A HN 0.399 nan 8.150 nan 0.000 0.417 309 S N 0.960 116.638 115.700 -0.035 0.000 2.565 309 S HA 0.351 4.821 4.470 0.001 0.000 0.274 309 S C 0.156 174.758 174.600 0.004 0.000 1.309 309 S CA -0.469 57.750 58.200 0.032 0.000 1.043 309 S CB 0.643 63.969 63.200 0.210 0.000 0.939 309 S HN 0.568 nan 8.310 nan 0.000 0.504 310 K N 1.197 121.591 120.400 -0.010 0.000 2.397 310 K HA 0.265 4.586 4.320 0.001 0.000 0.265 310 K C 0.065 176.638 176.600 -0.045 0.000 0.982 310 K CA -0.308 55.953 56.287 -0.043 0.000 0.931 310 K CB 0.204 32.679 32.500 -0.042 0.000 0.943 310 K HN 0.448 nan 8.250 nan 0.000 0.501 311 V N -0.267 119.582 119.914 -0.108 0.000 2.914 311 V HA 0.570 4.690 4.120 0.001 0.000 0.314 311 V C -0.785 175.233 176.094 -0.126 0.000 1.084 311 V CA -1.147 61.078 62.300 -0.125 0.000 0.963 311 V CB 1.372 33.071 31.823 -0.207 0.000 1.025 311 V HN 0.572 nan 8.190 nan 0.000 0.432 312 L N 2.754 123.913 121.223 -0.105 0.000 2.344 312 L HA 0.607 4.948 4.340 0.001 0.000 0.272 312 L C -0.026 176.784 176.870 -0.099 0.000 1.035 312 L CA -0.750 54.036 54.840 -0.090 0.000 0.807 312 L CB 1.683 43.703 42.059 -0.066 0.000 1.237 312 L HN 0.995 nan 8.230 nan 0.000 0.442 313 D N 0.789 121.138 120.400 -0.084 0.000 2.478 313 D HA 0.140 4.780 4.640 0.001 0.000 0.269 313 D C 0.883 177.150 176.300 -0.055 0.000 1.232 313 D CA -0.458 53.497 54.000 -0.075 0.000 1.059 313 D CB 0.704 41.465 40.800 -0.066 0.000 1.104 313 D HN 0.361 nan 8.370 nan 0.000 0.566 314 L N -0.733 120.467 121.223 -0.040 0.000 2.456 314 L HA -0.052 4.288 4.340 0.001 0.000 0.224 314 L C 0.892 177.769 176.870 0.011 0.000 1.148 314 L CA 0.935 55.766 54.840 -0.016 0.000 0.825 314 L CB -0.316 41.747 42.059 0.006 0.000 0.937 314 L HN 0.358 nan 8.230 nan 0.000 0.450 315 D N -0.233 120.167 120.400 -0.000 0.000 2.339 315 D HA 0.079 4.719 4.640 0.001 0.000 0.217 315 D C 1.560 177.860 176.300 0.000 0.000 1.050 315 D CA 0.937 54.941 54.000 0.007 0.000 0.856 315 D CB 0.707 41.507 40.800 0.000 0.000 0.922 315 D HN 0.322 nan 8.370 nan 0.000 0.518 316 G N 1.308 110.101 108.800 -0.012 0.000 2.132 316 G HA2 -0.235 3.725 3.960 0.001 0.000 0.234 316 G HA3 -0.235 3.725 3.960 0.001 0.000 0.234 316 G C 0.072 174.958 174.900 -0.024 0.000 0.989 316 G CA -0.403 44.687 45.100 -0.016 0.000 0.676 316 G HN 0.183 nan 8.290 nan 0.000 0.522 317 N N -0.087 118.594 118.700 -0.030 0.000 2.473 317 N HA 0.473 5.213 4.740 0.001 0.000 0.291 317 N C 0.560 176.039 175.510 -0.051 0.000 1.083 317 N CA -0.416 52.612 53.050 -0.036 0.000 0.951 317 N CB 1.951 40.418 38.487 -0.033 0.000 1.164 317 N HN 0.050 nan 8.380 nan 0.000 0.480 318 V N 2.391 122.273 119.914 -0.052 0.000 2.617 318 V HA -0.074 4.047 4.120 0.001 0.000 0.304 318 V C 0.887 176.931 176.094 -0.083 0.000 1.040 318 V CA 0.065 62.325 62.300 -0.067 0.000 1.149 318 V CB 0.156 31.944 31.823 -0.059 0.000 0.914 318 V HN 0.450 nan 8.190 nan 0.000 0.487 319 Q N 3.290 123.021 119.800 -0.114 0.000 2.337 319 Q HA 0.125 4.465 4.340 0.001 0.000 0.270 319 Q C 0.357 176.284 176.000 -0.121 0.000 1.002 319 Q CA 0.115 55.837 55.803 -0.134 0.000 0.888 319 Q CB 0.702 29.319 28.738 -0.203 0.000 1.222 319 Q HN 0.754 nan 8.270 nan 0.000 0.400 320 E N 2.027 122.165 120.200 -0.102 0.000 2.413 320 E HA -0.014 4.336 4.350 0.001 0.000 0.263 320 E C -0.601 175.939 176.600 -0.100 0.000 1.015 320 E CA -0.279 56.069 56.400 -0.087 0.000 0.916 320 E CB 0.551 30.209 29.700 -0.071 0.000 0.947 320 E HN 0.316 nan 8.360 nan 0.000 0.440 321 I N 4.988 125.508 120.570 -0.083 0.000 2.371 321 I HA 0.143 4.314 4.170 0.001 0.000 0.290 321 I C 0.112 176.191 176.117 -0.064 0.000 1.028 321 I CA 0.150 61.402 61.300 -0.080 0.000 1.345 321 I CB 0.855 38.816 38.000 -0.065 0.000 1.407 321 I HN 0.372 nan 8.210 nan 0.000 0.501 322 I N 6.943 127.475 120.570 -0.064 0.000 2.353 322 I HA 0.278 4.448 4.170 0.001 0.000 0.293 322 I C -0.268 175.829 176.117 -0.033 0.000 0.992 322 I CA -0.658 60.614 61.300 -0.047 0.000 1.268 322 I CB 0.799 38.769 38.000 -0.050 0.000 1.387 322 I HN 0.264 nan 8.210 nan 0.000 0.478 323 L N 5.957 127.165 121.223 -0.025 0.000 2.380 323 L HA 0.335 4.676 4.340 0.001 0.000 0.273 323 L C 0.718 177.580 176.870 -0.013 0.000 1.138 323 L CA -0.336 54.494 54.840 -0.016 0.000 0.832 323 L CB 0.458 42.510 42.059 -0.012 0.000 1.124 323 L HN 0.613 nan 8.230 nan 0.000 0.454 324 R N 1.075 121.571 120.500 -0.006 0.000 2.491 324 R HA 0.076 4.416 4.340 0.001 0.000 0.283 324 R C 0.767 177.063 176.300 -0.008 0.000 1.072 324 R CA 0.375 56.471 56.100 -0.007 0.000 1.048 324 R CB 0.871 31.172 30.300 0.001 0.000 0.983 324 R HN 0.839 nan 8.270 nan 0.000 0.450 325 T N -0.931 113.615 114.554 -0.015 0.000 2.990 325 T HA 0.092 4.442 4.350 0.001 0.000 0.249 325 T C 0.296 174.986 174.700 -0.017 0.000 1.039 325 T CA -0.317 61.776 62.100 -0.012 0.000 1.036 325 T CB 0.190 69.050 68.868 -0.013 0.000 0.994 325 T HN 0.468 nan 8.240 nan 0.000 0.489 326 D N 2.791 123.169 120.400 -0.037 0.000 2.362 326 D HA 0.204 4.844 4.640 0.001 0.000 0.238 326 D C -0.059 176.214 176.300 -0.045 0.000 1.212 326 D CA -0.008 53.952 54.000 -0.067 0.000 0.902 326 D CB 0.269 40.992 40.800 -0.129 0.000 1.180 326 D HN 0.239 nan 8.370 nan 0.000 0.445 327 D N -0.408 119.966 120.400 -0.044 0.000 2.449 327 D HA 0.002 4.643 4.640 0.001 0.000 0.236 327 D C 0.115 176.493 176.300 0.130 0.000 1.149 327 D CA 0.348 54.386 54.000 0.064 0.000 0.878 327 D CB 0.412 41.307 40.800 0.159 0.000 1.198 327 D HN 0.055 nan 8.370 nan 0.000 0.446 328 S N 0.789 116.573 115.700 0.140 0.000 2.475 328 S HA 0.056 4.526 4.470 0.001 0.000 0.281 328 S C 1.091 175.739 174.600 0.080 0.000 1.198 328 S CA -0.612 57.649 58.200 0.102 0.000 1.063 328 S CB 1.054 64.272 63.200 0.030 0.000 0.972 328 S HN 0.442 nan 8.310 nan 0.000 0.486 329 E N 3.839 124.062 120.200 0.038 0.000 2.085 329 E HA -0.189 4.161 4.350 0.001 0.000 0.194 329 E C 1.798 178.052 176.600 -0.577 0.000 0.994 329 E CA 1.542 57.751 56.400 -0.319 0.000 0.801 329 E CB -0.171 29.352 29.700 -0.295 0.000 0.743 329 E HN 0.858 nan 8.360 nan 0.000 0.453 330 L N 0.914 121.682 121.223 -0.760 0.000 1.990 330 L HA -0.250 4.091 4.340 0.001 0.000 0.213 330 L C 2.332 179.081 176.870 -0.202 0.000 1.072 330 L CA 1.770 56.265 54.840 -0.575 0.000 0.755 330 L CB -0.248 41.645 42.059 -0.276 0.000 0.889 330 L HN 0.154 nan 8.230 nan 0.000 0.432 331 E N -0.291 119.847 120.200 -0.104 0.000 2.110 331 E HA -0.188 4.162 4.350 0.001 0.000 0.193 331 E C 2.142 178.752 176.600 0.018 0.000 0.988 331 E CA 1.793 58.187 56.400 -0.010 0.000 0.804 331 E CB -0.465 29.250 29.700 0.025 0.000 0.745 331 E HN 0.667 nan 8.360 nan 0.000 0.458 332 V N -0.867 119.041 119.914 -0.009 0.000 3.129 332 V HA -0.001 4.119 4.120 0.001 0.000 0.259 332 V C 2.004 178.142 176.094 0.073 0.000 1.116 332 V CA 1.722 64.061 62.300 0.066 0.000 1.127 332 V CB -0.464 31.394 31.823 0.058 0.000 0.742 332 V HN 0.249 nan 8.190 nan 0.000 0.474 333 T N -0.658 113.867 114.554 -0.049 0.000 3.056 333 T HA 0.259 4.609 4.350 0.001 0.000 0.241 333 T C 1.590 176.298 174.700 0.013 0.000 1.006 333 T CA 1.042 63.125 62.100 -0.029 0.000 1.115 333 T CB 0.017 68.802 68.868 -0.138 0.000 0.939 333 T HN 0.662 nan 8.240 nan 0.000 0.462 334 I N -1.048 119.525 120.570 0.005 0.000 4.439 334 I HA 0.576 4.747 4.170 0.001 0.000 0.331 334 I C 1.065 177.218 176.117 0.059 0.000 1.345 334 I CA -0.883 60.440 61.300 0.039 0.000 1.193 334 I CB 0.011 38.045 38.000 0.058 0.000 1.221 334 I HN 0.215 nan 8.210 nan 0.000 0.429 335 G N 0.955 109.786 108.800 0.052 0.000 2.611 335 G HA2 0.395 4.355 3.960 0.001 0.000 0.273 335 G HA3 0.395 4.355 3.960 0.001 0.000 0.273 335 G C 1.034 175.985 174.900 0.085 0.000 1.305 335 G CA 0.181 45.319 45.100 0.063 0.000 1.010 335 G HN 0.290 nan 8.290 nan 0.000 0.509 336 A N -0.989 121.880 122.820 0.080 0.000 2.019 336 A HA -0.006 4.314 4.320 0.001 0.000 0.219 336 A C 1.592 179.240 177.584 0.107 0.000 1.164 336 A CA 1.856 53.947 52.037 0.089 0.000 0.644 336 A CB -0.068 18.975 19.000 0.072 0.000 0.805 336 A HN 0.478 nan 8.150 nan 0.000 0.449 337 D N -0.626 119.839 120.400 0.107 0.000 2.424 337 D HA 0.224 4.864 4.640 0.001 0.000 0.220 337 D C 0.838 177.235 176.300 0.161 0.000 1.150 337 D CA 0.430 54.505 54.000 0.124 0.000 0.831 337 D CB 0.245 41.105 40.800 0.100 0.000 0.981 337 D HN 0.371 nan 8.370 nan 0.000 0.500 338 G N 0.348 109.249 108.800 0.167 0.000 2.580 338 G HA2 0.435 4.395 3.960 0.001 0.000 0.278 338 G HA3 0.435 4.395 3.960 0.001 0.000 0.278 338 G C -0.995 174.083 174.900 0.297 0.000 1.212 338 G CA -0.268 44.953 45.100 0.202 0.000 0.939 338 G HN 0.084 nan 8.290 nan 0.000 0.513 339 F N -0.620 119.412 119.950 0.137 0.000 2.628 339 F HA 0.610 5.138 4.527 0.000 0.000 0.309 339 F C -0.528 175.376 175.800 0.172 0.000 1.108 339 F CA -0.672 57.373 58.000 0.075 0.000 0.971 339 F CB 1.963 40.948 39.000 -0.026 0.000 1.279 339 F HN 0.539 nan 8.300 nan 0.000 0.441 340 S N 4.096 119.313 115.700 -0.805 0.000 2.564 340 S HA 0.781 5.252 4.470 0.001 0.000 0.274 340 S C -1.469 172.647 174.600 -0.807 0.000 1.124 340 S CA -0.625 57.231 58.200 -0.573 0.000 0.869 340 S CB 1.844 64.924 63.200 -0.200 0.000 1.105 340 S HN 0.626 nan 8.310 nan 0.000 0.472 341 F N -1.272 118.462 119.950 -0.360 0.000 2.593 341 F HA 0.746 5.273 4.527 0.000 0.000 0.320 341 F C 0.829 176.600 175.800 -0.050 0.000 1.060 341 F CA -0.885 56.976 58.000 -0.232 0.000 0.940 341 F CB 0.767 39.757 39.000 -0.017 0.000 1.268 341 F HN 0.446 nan 8.300 nan 0.000 0.475 342 T N -0.297 114.379 114.554 0.203 0.000 2.953 342 T HA 0.212 4.562 4.350 0.001 0.000 0.247 342 T C 0.481 175.370 174.700 0.315 0.000 1.029 342 T CA 0.612 62.815 62.100 0.172 0.000 1.144 342 T CB -0.116 68.794 68.868 0.070 0.000 0.870 342 T HN 0.453 nan 8.240 nan 0.000 0.446 343 R N 1.060 121.738 120.500 0.297 0.000 2.480 343 R HA 0.677 5.017 4.340 0.001 0.000 0.306 343 R C -0.695 175.601 176.300 -0.006 0.000 0.958 343 R CA -0.574 55.636 56.100 0.184 0.000 0.861 343 R CB 1.490 31.829 30.300 0.066 0.000 1.171 343 R HN 0.255 nan 8.270 nan 0.000 0.445 344 A N 1.631 124.276 122.820 -0.291 0.000 2.567 344 A HA 0.362 4.683 4.320 0.001 0.000 0.240 344 A C 1.364 178.731 177.584 -0.361 0.000 1.053 344 A CA 1.081 52.631 52.037 -0.813 0.000 0.755 344 A CB -0.429 18.230 19.000 -0.568 0.000 0.978 344 A HN 1.015 nan 8.150 nan 0.000 0.507 345 G N 1.582 110.191 108.800 -0.320 0.000 2.179 345 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 345 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 345 G C 0.014 174.879 174.900 -0.058 0.000 0.977 345 G CA 0.565 45.581 45.100 -0.140 0.000 0.641 345 G HN 1.065 nan 8.290 nan 0.000 0.533 346 D N -0.046 120.334 120.400 -0.033 0.000 2.349 346 D HA 0.539 5.180 4.640 0.001 0.000 0.232 346 D C 1.189 177.526 176.300 0.061 0.000 1.071 346 D CA -0.597 53.409 54.000 0.011 0.000 0.832 346 D CB 1.396 42.200 40.800 0.008 0.000 1.086 346 D HN 0.065 nan 8.370 nan 0.000 0.504 347 E N 2.427 122.668 120.200 0.069 0.000 2.106 347 E HA -0.132 4.218 4.350 0.001 0.000 0.192 347 E C -0.166 176.466 176.600 0.054 0.000 0.984 347 E CA 0.635 57.103 56.400 0.113 0.000 0.806 347 E CB -0.034 29.724 29.700 0.097 0.000 0.750 347 E HN 0.463 nan 8.360 nan 0.000 0.458 348 D N -0.887 119.522 120.400 0.015 0.000 2.450 348 D HA 0.234 4.874 4.640 0.001 0.000 0.247 348 D C 0.722 176.981 176.300 -0.068 0.000 1.162 348 D CA 1.422 55.408 54.000 -0.023 0.000 0.879 348 D CB 0.350 41.142 40.800 -0.013 0.000 1.163 348 D HN 0.341 nan 8.370 nan 0.000 0.472 349 G N 2.509 111.216 108.800 -0.154 0.000 2.143 349 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 349 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 349 G C 0.323 174.908 174.900 -0.523 0.000 0.991 349 G CA 0.581 45.521 45.100 -0.266 0.000 0.689 349 G HN 0.887 nan 8.290 nan 0.000 0.522 350 S N -0.792 114.613 115.700 -0.492 0.000 2.690 350 S HA 0.848 5.318 4.470 0.001 0.000 0.291 350 S C -0.656 173.428 174.600 -0.859 0.000 1.138 350 S CA -0.851 56.983 58.200 -0.610 0.000 1.013 350 S CB 1.887 64.957 63.200 -0.217 0.000 1.053 350 S HN 0.579 nan 8.310 nan 0.000 0.539 351 Y N -0.235 119.836 120.300 -0.380 0.000 2.373 351 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 351 Y C 0.102 175.844 175.900 -0.263 0.000 0.979 351 Y CA -0.769 57.211 58.100 -0.200 0.000 1.080 351 Y CB 1.613 39.976 38.460 -0.162 0.000 1.190 351 Y HN 0.697 nan 8.280 nan 0.000 0.446 352 H N 1.815 121.008 119.070 0.205 0.000 2.587 352 H HA 0.380 4.936 4.556 0.001 0.000 0.325 352 H C 0.768 176.206 175.328 0.184 0.000 1.012 352 H CA -0.236 55.961 56.048 0.249 0.000 1.213 352 H CB 1.789 31.689 29.762 0.230 0.000 1.431 352 H HN 0.997 nan 8.280 nan 0.000 0.492 353 G N 3.538 112.495 108.800 0.262 0.000 2.179 353 G HA2 -0.262 3.698 3.960 0.001 0.000 0.257 353 G HA3 -0.262 3.698 3.960 0.001 0.000 0.257 353 G C 0.059 175.048 174.900 0.147 0.000 1.010 353 G CA 0.901 46.112 45.100 0.185 0.000 0.736 353 G HN 0.797 nan 8.290 nan 0.000 0.513 354 Q N -2.269 117.616 119.800 0.142 0.000 2.738 354 Q HA 0.779 5.120 4.340 0.001 0.000 0.301 354 Q C -0.278 175.753 176.000 0.052 0.000 0.901 354 Q CA -0.493 55.374 55.803 0.106 0.000 0.756 354 Q CB 0.489 29.298 28.738 0.118 0.000 1.463 354 Q HN 1.413 nan 8.270 nan 0.000 0.432 355 A N 1.036 123.865 122.820 0.014 0.000 2.272 355 A HA 0.671 4.992 4.320 0.001 0.000 0.275 355 A C 0.218 177.601 177.584 -0.334 0.000 1.096 355 A CA 0.025 52.008 52.037 -0.089 0.000 0.822 355 A CB 0.487 19.495 19.000 0.013 0.000 1.088 355 A HN 0.889 nan 8.150 nan 0.000 0.495 356 S N 0.205 115.546 115.700 -0.599 0.000 2.596 356 S HA 0.344 4.814 4.470 0.001 0.000 0.260 356 S C 0.094 174.463 174.600 -0.384 0.000 1.336 356 S CA 0.174 57.742 58.200 -1.052 0.000 0.993 356 S CB 0.350 63.070 63.200 -0.800 0.000 0.923 356 S HN 0.763 nan 8.310 nan 0.000 0.567 357 K N -0.320 119.905 120.400 -0.290 0.000 3.341 357 K HA -0.186 4.135 4.320 0.001 0.000 0.305 357 K C 0.912 177.283 176.600 -0.381 0.000 1.270 357 K CA 1.063 57.257 56.287 -0.156 0.000 0.897 357 K CB -2.374 30.121 32.500 -0.010 0.000 1.264 357 K HN 1.930 nan 8.250 nan 0.000 0.468 358 G N -0.547 108.067 108.800 -0.310 0.000 2.159 358 G HA2 -0.260 3.701 3.960 0.001 0.000 0.227 358 G HA3 -0.260 3.701 3.960 0.001 0.000 0.227 358 G C -0.109 174.541 174.900 -0.417 0.000 0.986 358 G CA 0.096 44.980 45.100 -0.360 0.000 0.651 358 G HN 0.156 nan 8.290 nan 0.000 0.523 359 F N 0.739 120.672 119.950 -0.028 0.000 2.470 359 F HA 0.756 5.284 4.527 0.000 0.000 0.329 359 F C 0.761 176.556 175.800 -0.008 0.000 1.072 359 F CA -0.746 57.244 58.000 -0.016 0.000 0.989 359 F CB 1.507 40.491 39.000 -0.026 0.000 1.193 359 F HN -0.119 nan 8.300 nan 0.000 0.481 360 K N 1.117 121.653 120.400 0.228 0.000 2.280 360 K HA 0.587 4.908 4.320 0.001 0.000 0.234 360 K C -0.951 175.719 176.600 0.118 0.000 1.028 360 K CA -1.060 55.310 56.287 0.139 0.000 0.882 360 K CB 1.744 34.309 32.500 0.108 0.000 1.194 360 K HN 0.449 nan 8.250 nan 0.000 0.458 361 L N 1.785 123.060 121.223 0.088 0.000 2.499 361 L HA 0.059 4.400 4.340 0.001 0.000 0.273 361 L C 1.075 177.980 176.870 0.058 0.000 1.195 361 L CA -0.154 54.727 54.840 0.068 0.000 0.882 361 L CB 0.163 42.262 42.059 0.068 0.000 1.133 361 L HN 0.751 nan 8.230 nan 0.000 0.483 362 G N 0.000 108.824 108.800 0.040 0.000 5.446 362 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 362 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 362 G CA 0.000 45.118 45.100 0.031 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925