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 2w3r_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEIAFLLNGE TRRVRIEDPT QSLLEWLRAE GLTGTKEGCN EGDCGACTVM DATA SEQUENCE IRDAAGSRAV NACLMMLPQI AGKALRTIEG IAAPDGRLHP VQQAMIDHHG DATA SEQUENCE SQCGFCTPGF IVSMAAAHDR DRKDYDDLLA GNLCRCTGYA PILRAAEAAA DATA SEQUENCE GEPPADWLQA DAAFTLXXXX XXXXXXXXPA FLPETSDALA DWYLAHPEAT DATA SEQUENCE LIAGGTDVSL WVTKALRDLP EVAFLSHCKD LAQIRETPDG YGIGAGVTIA DATA SEQUENCE ALRAFAEGPH PALAGLLRRF ASEQVRQVAT IGGNIANGSP IGDGPPALIA DATA SEQUENCE MGASLTLRRG QERRRMPLED FFLEYRKQDR RPGEFVESVT LPKSAPGLRC DATA SEQUENCE YKLSKRFDQD ISAVCGCLNL TLKGSKIETA RIAFGGMAGV PKRAAAFEAA DATA SEQUENCE LIGQDFREDT IAAALPLLAQ DFTPLSDMRA SAAYRMNAAQ AMALRYVREL DATA SEQUENCE SGEAVAVLEV MP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 E N 3.609 123.809 120.200 0.000 0.000 2.321 2 E HA 0.688 5.038 4.350 -0.000 0.000 0.281 2 E C -1.900 174.691 176.600 -0.016 0.000 0.910 2 E CA -0.712 55.688 56.400 -0.001 0.000 0.770 2 E CB 1.984 31.685 29.700 0.003 0.000 1.225 2 E HN 0.653 nan 8.360 nan 0.000 0.417 3 I N 0.236 120.803 120.570 -0.005 0.000 2.957 3 I HA 0.969 5.139 4.170 -0.000 0.000 0.310 3 I C -0.901 175.230 176.117 0.022 0.000 1.063 3 I CA -1.006 60.298 61.300 0.006 0.000 1.033 3 I CB 2.204 40.210 38.000 0.009 0.000 1.230 3 I HN 0.486 nan 8.210 nan 0.000 0.447 4 A N 3.311 126.161 122.820 0.050 0.000 2.386 4 A HA 0.923 5.243 4.320 -0.000 0.000 0.311 4 A C -1.047 176.626 177.584 0.148 0.000 1.068 4 A CA -0.487 51.551 52.037 0.001 0.000 0.743 4 A CB 1.073 20.095 19.000 0.036 0.000 1.258 4 A HN 0.881 nan 8.150 nan 0.000 0.429 5 F N -0.388 119.559 119.950 -0.006 0.000 2.686 5 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 5 F C -1.428 174.203 175.800 -0.281 0.000 1.128 5 F CA -1.291 56.603 58.000 -0.177 0.000 0.946 5 F CB 1.435 40.305 39.000 -0.217 0.000 1.336 5 F HN 0.401 nan 8.300 nan 0.000 0.457 6 L N 3.125 124.099 121.223 -0.415 0.000 2.270 6 L HA 0.555 4.895 4.340 -0.000 0.000 0.286 6 L C -1.137 175.710 176.870 -0.039 0.000 1.059 6 L CA -0.610 54.014 54.840 -0.361 0.000 0.839 6 L CB 0.773 42.407 42.059 -0.710 0.000 1.221 6 L HN 0.719 nan 8.230 nan 0.000 0.431 7 L N 5.892 127.167 121.223 0.086 0.000 2.261 7 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 7 L C 0.284 177.216 176.870 0.103 0.000 1.059 7 L CA 0.235 55.186 54.840 0.185 0.000 0.816 7 L CB 0.115 42.375 42.059 0.334 0.000 1.191 7 L HN 0.712 nan 8.230 nan 0.000 0.431 8 N N 4.447 123.200 118.700 0.088 0.000 2.727 8 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 8 N C 0.934 176.491 175.510 0.079 0.000 1.048 8 N CA 1.232 54.333 53.050 0.085 0.000 0.714 8 N CB -1.256 37.281 38.487 0.084 0.000 0.959 8 N HN 1.132 nan 8.380 nan 0.000 0.544 9 G N -1.283 107.555 108.800 0.064 0.000 2.179 9 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 9 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 9 G C -0.232 174.705 174.900 0.061 0.000 0.977 9 G CA 0.588 45.731 45.100 0.072 0.000 0.641 9 G HN 0.551 nan 8.290 nan 0.000 0.533 10 E N 1.105 121.332 120.200 0.044 0.000 2.222 10 E HA 0.492 4.842 4.350 -0.000 0.000 0.267 10 E C 0.336 176.945 176.600 0.015 0.000 0.884 10 E CA -0.229 56.194 56.400 0.039 0.000 0.764 10 E CB 1.309 31.029 29.700 0.033 0.000 1.169 10 E HN 0.321 nan 8.360 nan 0.000 0.413 11 T N 0.994 115.575 114.554 0.046 0.000 2.930 11 T HA 0.388 4.738 4.350 -0.000 0.000 0.306 11 T C 0.059 174.709 174.700 -0.083 0.000 1.045 11 T CA -0.538 61.587 62.100 0.042 0.000 1.134 11 T CB 0.856 69.796 68.868 0.120 0.000 0.961 11 T HN 0.283 nan 8.240 nan 0.000 0.545 12 R N 0.946 121.301 120.500 -0.242 0.000 2.522 12 R HA 0.414 4.754 4.340 -0.000 0.000 0.283 12 R C -1.194 174.786 176.300 -0.532 0.000 1.074 12 R CA -0.555 55.292 56.100 -0.421 0.000 0.925 12 R CB 1.445 31.352 30.300 -0.654 0.000 1.205 12 R HN 0.739 nan 8.270 nan 0.000 0.436 13 R N 2.839 123.170 120.500 -0.281 0.000 2.437 13 R HA 0.642 4.982 4.340 -0.000 0.000 0.310 13 R C -0.992 175.255 176.300 -0.088 0.000 0.955 13 R CA -0.997 54.995 56.100 -0.180 0.000 0.851 13 R CB 2.127 32.379 30.300 -0.079 0.000 1.161 13 R HN 0.265 nan 8.270 nan 0.000 0.446 14 V N 3.293 123.188 119.914 -0.032 0.000 2.531 14 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 14 V C 0.057 176.190 176.094 0.065 0.000 1.034 14 V CA -0.939 61.412 62.300 0.085 0.000 0.865 14 V CB 2.072 34.004 31.823 0.180 0.000 0.995 14 V HN 0.635 nan 8.190 nan 0.000 0.424 15 R N 3.811 124.357 120.500 0.077 0.000 2.248 15 R HA 0.493 4.833 4.340 -0.000 0.000 0.328 15 R C -0.678 175.662 176.300 0.067 0.000 1.067 15 R CA -0.276 55.859 56.100 0.058 0.000 0.924 15 R CB 0.508 30.841 30.300 0.055 0.000 1.013 15 R HN 0.641 nan 8.270 nan 0.000 0.454 16 I N 4.323 124.920 120.570 0.045 0.000 2.337 16 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 16 I C 0.978 177.129 176.117 0.056 0.000 1.046 16 I CA 0.297 61.623 61.300 0.043 0.000 1.324 16 I CB 1.292 39.300 38.000 0.012 0.000 1.409 16 I HN 0.686 nan 8.210 nan 0.000 0.494 17 E N 2.783 123.025 120.200 0.069 0.000 2.399 17 E HA 0.018 4.368 4.350 -0.000 0.000 0.205 17 E C -0.292 176.353 176.600 0.075 0.000 0.906 17 E CA 0.231 56.672 56.400 0.070 0.000 0.998 17 E CB 0.670 30.412 29.700 0.069 0.000 1.002 17 E HN 0.488 nan 8.360 nan 0.000 0.501 18 D N 1.038 121.487 120.400 0.082 0.000 2.438 18 D HA 0.106 4.746 4.640 -0.000 0.000 0.257 18 D C -1.812 174.543 176.300 0.090 0.000 1.148 18 D CA -2.263 51.789 54.000 0.087 0.000 0.902 18 D CB 1.340 42.195 40.800 0.091 0.000 1.062 18 D HN -0.121 nan 8.370 nan 0.000 0.518 19 P HA -0.061 nan 4.420 nan 0.000 0.226 19 P C 1.119 178.543 177.300 0.206 0.000 1.153 19 P CA 0.600 63.796 63.100 0.160 0.000 0.777 19 P CB 0.470 32.302 31.700 0.221 0.000 0.794 20 T N -1.742 112.905 114.554 0.155 0.000 3.065 20 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 20 T C 0.924 175.686 174.700 0.104 0.000 1.099 20 T CA -0.091 62.097 62.100 0.147 0.000 1.063 20 T CB -0.359 68.579 68.868 0.116 0.000 0.948 20 T HN 0.069 nan 8.240 nan 0.000 0.506 21 Q N 2.380 122.233 119.800 0.088 0.000 2.361 21 Q HA 0.130 4.470 4.340 -0.000 0.000 0.276 21 Q C -0.047 175.984 176.000 0.051 0.000 1.022 21 Q CA -0.088 55.763 55.803 0.080 0.000 0.898 21 Q CB 0.607 29.408 28.738 0.104 0.000 1.246 21 Q HN 0.520 nan 8.270 nan 0.000 0.410 22 S N 2.864 118.598 115.700 0.057 0.000 2.610 22 S HA 0.100 4.570 4.470 -0.000 0.000 0.273 22 S C 0.905 175.532 174.600 0.045 0.000 1.274 22 S CA -0.851 57.365 58.200 0.027 0.000 1.023 22 S CB 1.117 64.334 63.200 0.028 0.000 0.962 22 S HN 0.725 nan 8.310 nan 0.000 0.523 23 L N 2.060 123.274 121.223 -0.015 0.000 2.042 23 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 23 L C 2.177 179.115 176.870 0.113 0.000 1.076 23 L CA 1.806 56.647 54.840 0.001 0.000 0.749 23 L CB -1.285 40.712 42.059 -0.104 0.000 0.893 23 L HN 0.892 nan 8.230 nan 0.000 0.432 24 L N -0.523 120.736 121.223 0.060 0.000 2.012 24 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 24 L C 2.442 179.360 176.870 0.081 0.000 1.073 24 L CA 1.789 56.664 54.840 0.059 0.000 0.748 24 L CB -0.847 41.230 42.059 0.029 0.000 0.891 24 L HN 0.328 nan 8.230 nan 0.000 0.431 25 E N -0.974 119.281 120.200 0.092 0.000 2.085 25 E HA -0.301 4.048 4.350 -0.000 0.000 0.194 25 E C 1.908 178.580 176.600 0.119 0.000 0.994 25 E CA 1.920 58.376 56.400 0.093 0.000 0.801 25 E CB -0.668 29.091 29.700 0.098 0.000 0.743 25 E HN 0.757 nan 8.360 nan 0.000 0.453 26 W N 1.514 122.807 121.300 -0.011 0.000 2.379 26 W HA -0.104 4.556 4.660 -0.000 0.000 0.307 26 W C 2.120 178.642 176.519 0.004 0.000 1.200 26 W CA 1.152 58.495 57.345 -0.003 0.000 1.297 26 W CB -0.371 29.078 29.460 -0.018 0.000 1.140 26 W HN -0.052 nan 8.180 nan 0.000 0.507 27 L N 0.439 121.774 121.223 0.187 0.000 2.046 27 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 27 L C 2.667 179.455 176.870 -0.136 0.000 1.077 27 L CA 1.667 56.508 54.840 0.003 0.000 0.747 27 L CB -0.873 41.268 42.059 0.136 0.000 0.896 27 L HN -0.065 nan 8.230 nan 0.000 0.432 28 R N -0.285 120.174 120.500 -0.068 0.000 2.115 28 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 28 R C 2.416 178.650 176.300 -0.110 0.000 1.100 28 R CA 1.037 57.096 56.100 -0.068 0.000 0.980 28 R CB -0.400 29.887 30.300 -0.021 0.000 0.875 28 R HN 0.340 nan 8.270 nan 0.000 0.445 29 A N 1.354 124.084 122.820 -0.150 0.000 1.933 29 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 29 A C 1.880 179.303 177.584 -0.268 0.000 1.175 29 A CA 1.185 53.114 52.037 -0.181 0.000 0.628 29 A CB -0.162 18.733 19.000 -0.176 0.000 0.814 29 A HN 0.122 nan 8.150 nan 0.000 0.444 30 E N -1.369 118.572 120.200 -0.431 0.000 2.051 30 E HA -0.020 4.329 4.350 -0.000 0.000 0.192 30 E C 1.566 178.030 176.600 -0.227 0.000 0.991 30 E CA 1.404 57.547 56.400 -0.428 0.000 0.799 30 E CB -0.308 29.009 29.700 -0.639 0.000 0.748 30 E HN 0.810 nan 8.360 nan 0.000 0.449 31 G N -0.268 108.428 108.800 -0.174 0.000 2.273 31 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.162 31 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.162 31 G C 0.256 175.111 174.900 -0.076 0.000 1.006 31 G CA -0.018 45.020 45.100 -0.102 0.000 0.704 31 G HN 0.155 nan 8.290 nan 0.000 0.487 32 L N 2.618 123.790 121.223 -0.086 0.000 2.416 32 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 32 L C 1.898 178.746 176.870 -0.037 0.000 1.373 32 L CA 0.521 55.334 54.840 -0.046 0.000 1.227 32 L CB 0.344 42.388 42.059 -0.024 0.000 1.428 32 L HN 0.209 nan 8.230 nan 0.000 0.425 33 T N -0.089 114.444 114.554 -0.035 0.000 3.227 33 T HA -0.012 4.338 4.350 -0.000 0.000 0.257 33 T C 1.717 176.395 174.700 -0.038 0.000 1.162 33 T CA 0.970 63.053 62.100 -0.030 0.000 1.051 33 T CB -0.001 68.857 68.868 -0.017 0.000 0.953 33 T HN 0.708 nan 8.240 nan 0.000 0.535 34 G N 0.525 109.302 108.800 -0.039 0.000 2.511 34 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 34 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 34 G C 0.693 175.540 174.900 -0.088 0.000 1.133 34 G CA 0.261 45.328 45.100 -0.056 0.000 0.792 34 G HN 0.520 nan 8.290 nan 0.000 0.539 35 T N 2.700 117.214 114.554 -0.068 0.000 2.729 35 T HA 0.402 4.752 4.350 -0.000 0.000 0.296 35 T C -0.032 174.604 174.700 -0.107 0.000 0.928 35 T CA -0.416 61.639 62.100 -0.076 0.000 1.045 35 T CB 1.545 70.394 68.868 -0.031 0.000 0.902 35 T HN -0.062 nan 8.240 nan 0.000 0.500 36 K N 2.538 122.826 120.400 -0.185 0.000 2.098 36 K HA 0.359 4.679 4.320 -0.000 0.000 0.257 36 K C 0.209 176.764 176.600 -0.075 0.000 0.999 36 K CA -0.604 55.532 56.287 -0.252 0.000 0.924 36 K CB 1.249 33.325 32.500 -0.707 0.000 1.028 36 K HN 0.642 nan 8.250 nan 0.000 0.466 37 E N 0.113 120.341 120.200 0.046 0.000 2.145 37 E HA 0.357 4.707 4.350 -0.000 0.000 0.270 37 E C 0.022 176.754 176.600 0.220 0.000 0.906 37 E CA -0.404 56.060 56.400 0.107 0.000 0.761 37 E CB 0.992 30.751 29.700 0.098 0.000 1.116 37 E HN 0.759 nan 8.360 nan 0.000 0.408 38 G N 2.219 111.122 108.800 0.172 0.000 2.747 38 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.202 38 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.202 38 G C 0.952 175.922 174.900 0.117 0.000 1.090 38 G CA 0.723 45.946 45.100 0.205 0.000 0.779 38 G HN 0.690 nan 8.290 nan 0.000 0.535 39 C N -3.181 116.168 119.300 0.083 0.000 4.417 39 C HA 0.420 4.880 4.460 -0.000 0.000 0.542 39 C C 1.124 176.144 174.990 0.050 0.000 1.448 39 C CA 0.469 59.522 59.018 0.059 0.000 2.438 39 C CB -0.480 27.289 27.740 0.049 0.000 3.588 39 C HN 0.381 nan 8.230 nan 0.000 0.564 40 N N 1.557 120.285 118.700 0.047 0.000 2.741 40 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 40 N C 0.347 175.876 175.510 0.032 0.000 1.115 40 N CA 1.262 54.335 53.050 0.039 0.000 0.724 40 N CB -0.652 37.862 38.487 0.045 0.000 1.090 40 N HN 0.844 nan 8.380 nan 0.000 0.558 41 E N -1.062 119.154 120.200 0.028 0.000 2.601 41 E HA 0.170 4.520 4.350 -0.000 0.000 0.219 41 E C 1.045 177.651 176.600 0.010 0.000 0.964 41 E CA 0.556 56.970 56.400 0.022 0.000 1.050 41 E CB 0.603 30.320 29.700 0.028 0.000 1.068 41 E HN 0.465 nan 8.360 nan 0.000 0.496 42 G N 1.908 110.711 108.800 0.006 0.000 2.137 42 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 42 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 42 G C 0.495 175.393 174.900 -0.004 0.000 1.002 42 G CA 0.574 45.672 45.100 -0.004 0.000 0.702 42 G HN 0.277 nan 8.290 nan 0.000 0.515 43 D N -0.917 119.486 120.400 0.005 0.000 2.394 43 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 43 D C 2.667 178.973 176.300 0.010 0.000 0.990 43 D CA 1.361 55.366 54.000 0.008 0.000 0.902 43 D CB 0.047 40.858 40.800 0.018 0.000 1.038 43 D HN 0.640 nan 8.370 nan 0.000 0.499 44 C N -1.294 118.016 119.300 0.018 0.000 2.518 44 C HA 0.547 5.007 4.460 -0.000 0.000 0.283 44 C C 1.951 176.930 174.990 -0.019 0.000 1.351 44 C CA 0.820 59.856 59.018 0.029 0.000 1.745 44 C CB 0.206 27.986 27.740 0.067 0.000 2.107 44 C HN 0.402 nan 8.230 nan 0.000 0.502 45 G N 0.507 109.281 108.800 -0.043 0.000 2.194 45 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.236 45 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.236 45 G C 1.170 176.010 174.900 -0.100 0.000 0.987 45 G CA 0.600 45.639 45.100 -0.102 0.000 0.635 45 G HN 1.412 nan 8.290 nan 0.000 0.520 46 A N 0.021 122.812 122.820 -0.049 0.000 2.186 46 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 46 A C 2.307 179.833 177.584 -0.096 0.000 1.159 46 A CA 2.448 54.446 52.037 -0.065 0.000 0.680 46 A CB -0.906 18.081 19.000 -0.021 0.000 0.787 46 A HN 1.898 nan 8.150 nan 0.000 0.467 47 C N -2.291 116.969 119.300 -0.067 0.000 2.760 47 C HA 0.414 4.874 4.460 -0.000 0.000 0.293 47 C C 0.636 175.592 174.990 -0.057 0.000 1.383 47 C CA -0.502 58.481 59.018 -0.059 0.000 1.771 47 C CB -1.912 25.808 27.740 -0.033 0.000 2.353 47 C HN 0.282 nan 8.230 nan 0.000 0.578 48 T N 3.141 117.652 114.554 -0.071 0.000 2.831 48 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 48 T C 0.450 175.118 174.700 -0.054 0.000 0.981 48 T CA 0.729 62.788 62.100 -0.069 0.000 1.174 48 T CB 0.398 69.212 68.868 -0.089 0.000 0.929 48 T HN 0.863 nan 8.240 nan 0.000 0.532 49 V N 1.753 121.637 119.914 -0.051 0.000 3.046 49 V HA 0.749 4.869 4.120 -0.000 0.000 0.316 49 V C -0.391 175.674 176.094 -0.048 0.000 1.104 49 V CA -1.463 60.811 62.300 -0.043 0.000 1.006 49 V CB 2.222 34.018 31.823 -0.045 0.000 1.058 49 V HN 0.850 nan 8.190 nan 0.000 0.440 50 M N 3.662 123.238 119.600 -0.040 0.000 2.227 50 M HA 0.683 5.163 4.480 -0.000 0.000 0.335 50 M C -1.054 175.215 176.300 -0.052 0.000 1.053 50 M CA -0.805 54.470 55.300 -0.041 0.000 0.973 50 M CB 1.307 33.892 32.600 -0.026 0.000 1.623 50 M HN 0.873 nan 8.290 nan 0.000 0.434 51 I N 1.849 122.381 120.570 -0.064 0.000 2.441 51 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 51 I C -0.911 175.170 176.117 -0.060 0.000 0.994 51 I CA -0.796 60.458 61.300 -0.077 0.000 1.144 51 I CB 1.761 39.700 38.000 -0.103 0.000 1.314 51 I HN 0.758 nan 8.210 nan 0.000 0.445 52 R N 3.907 124.372 120.500 -0.058 0.000 2.670 52 R HA 0.549 4.889 4.340 -0.000 0.000 0.289 52 R C -1.531 174.754 176.300 -0.025 0.000 0.965 52 R CA -0.327 55.752 56.100 -0.036 0.000 0.899 52 R CB 1.683 31.969 30.300 -0.023 0.000 1.173 52 R HN 1.011 nan 8.270 nan 0.000 0.456 53 D N 2.038 122.436 120.400 -0.003 0.000 3.236 53 D HA 0.140 4.780 4.640 -0.000 0.000 0.325 53 D C 0.294 176.612 176.300 0.030 0.000 1.352 53 D CA -0.219 53.798 54.000 0.028 0.000 0.979 53 D CB -0.018 40.791 40.800 0.014 0.000 1.410 53 D HN 0.380 nan 8.370 nan 0.000 0.588 54 A N 0.023 122.862 122.820 0.032 0.000 1.933 54 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 54 A C 2.069 179.654 177.584 0.002 0.000 1.175 54 A CA 2.680 54.729 52.037 0.020 0.000 0.628 54 A CB -1.218 17.792 19.000 0.018 0.000 0.814 54 A HN 0.739 nan 8.150 nan 0.000 0.444 55 A N -1.760 121.054 122.820 -0.009 0.000 2.209 55 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 55 A C 1.537 179.108 177.584 -0.021 0.000 1.158 55 A CA 1.597 53.621 52.037 -0.021 0.000 0.742 55 A CB -0.850 18.129 19.000 -0.034 0.000 0.790 55 A HN 2.004 nan 8.150 nan 0.000 0.472 56 G N -1.243 107.548 108.800 -0.016 0.000 2.358 56 G HA2 0.228 4.188 3.960 -0.000 0.000 0.198 56 G HA3 0.228 4.188 3.960 -0.000 0.000 0.198 56 G C -0.126 174.761 174.900 -0.022 0.000 1.220 56 G CA 0.075 45.164 45.100 -0.018 0.000 1.187 56 G HN 1.628 nan 8.290 nan 0.000 0.544 57 S N -0.131 115.553 115.700 -0.026 0.000 2.542 57 S HA 0.915 5.385 4.470 -0.000 0.000 0.293 57 S C -0.400 174.180 174.600 -0.033 0.000 1.089 57 S CA 0.127 58.310 58.200 -0.030 0.000 0.961 57 S CB 2.471 65.657 63.200 -0.024 0.000 1.062 57 S HN 1.594 nan 8.310 nan 0.000 0.483 58 R N 0.205 120.682 120.500 -0.038 0.000 2.692 58 R HA 0.772 5.112 4.340 -0.000 0.000 0.269 58 R C -1.475 174.800 176.300 -0.042 0.000 1.030 58 R CA -1.190 54.887 56.100 -0.039 0.000 0.882 58 R CB 1.254 31.527 30.300 -0.045 0.000 1.250 58 R HN 0.807 nan 8.270 nan 0.000 0.465 59 A N 1.399 124.196 122.820 -0.039 0.000 2.290 59 A HA 0.639 4.959 4.320 -0.000 0.000 0.310 59 A C 0.073 177.627 177.584 -0.049 0.000 1.202 59 A CA -0.521 51.491 52.037 -0.043 0.000 0.837 59 A CB 0.838 19.815 19.000 -0.038 0.000 1.139 59 A HN 0.726 nan 8.150 nan 0.000 0.509 60 V N 0.341 120.221 119.914 -0.057 0.000 3.114 60 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 60 V C -0.687 175.371 176.094 -0.060 0.000 1.168 60 V CA -1.507 60.757 62.300 -0.059 0.000 1.015 60 V CB 1.997 33.778 31.823 -0.070 0.000 1.050 60 V HN 0.740 nan 8.190 nan 0.000 0.433 61 N N 1.738 120.406 118.700 -0.054 0.000 2.442 61 N HA 0.346 5.086 4.740 -0.000 0.000 0.265 61 N C 1.104 176.583 175.510 -0.051 0.000 1.138 61 N CA 0.455 53.475 53.050 -0.049 0.000 0.956 61 N CB 1.927 40.391 38.487 -0.038 0.000 1.067 61 N HN 1.031 nan 8.380 nan 0.000 0.474 62 A N 1.906 124.698 122.820 -0.047 0.000 2.015 62 A HA -0.163 4.156 4.320 -0.000 0.000 0.219 62 A C 2.313 179.878 177.584 -0.032 0.000 1.163 62 A CA 1.203 53.213 52.037 -0.045 0.000 0.646 62 A CB -0.604 18.379 19.000 -0.028 0.000 0.806 62 A HN 0.900 nan 8.150 nan 0.000 0.448 63 C N -1.332 117.956 119.300 -0.020 0.000 2.466 63 C HA 0.139 4.599 4.460 -0.000 0.000 0.278 63 C C 2.113 177.093 174.990 -0.017 0.000 1.288 63 C CA 0.672 59.686 59.018 -0.007 0.000 1.722 63 C CB -1.616 26.126 27.740 0.003 0.000 2.017 63 C HN 0.429 nan 8.230 nan 0.000 0.488 64 L N 0.099 121.304 121.223 -0.030 0.000 2.627 64 L HA 0.272 4.611 4.340 -0.000 0.000 0.233 64 L C 0.840 177.680 176.870 -0.050 0.000 1.144 64 L CA 0.286 55.103 54.840 -0.039 0.000 0.892 64 L CB -0.472 41.565 42.059 -0.037 0.000 1.039 64 L HN 0.512 nan 8.230 nan 0.000 0.442 65 M N 0.455 120.019 119.600 -0.060 0.000 2.395 65 M HA 0.469 4.949 4.480 -0.000 0.000 0.307 65 M C -1.031 175.206 176.300 -0.105 0.000 1.091 65 M CA -0.315 54.929 55.300 -0.093 0.000 0.919 65 M CB 2.258 34.783 32.600 -0.125 0.000 1.662 65 M HN -0.068 nan 8.290 nan 0.000 0.440 66 M N 3.546 123.064 119.600 -0.137 0.000 2.537 66 M HA 0.347 4.827 4.480 -0.000 0.000 0.324 66 M C 0.691 176.785 176.300 -0.344 0.000 1.187 66 M CA -0.596 54.602 55.300 -0.169 0.000 0.993 66 M CB 1.722 34.299 32.600 -0.039 0.000 1.666 66 M HN 0.777 nan 8.290 nan 0.000 0.461 67 L N 1.739 122.761 121.223 -0.335 0.000 1.990 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 67 L C -0.662 175.933 176.870 -0.458 0.000 1.072 67 L CA 1.896 56.470 54.840 -0.444 0.000 0.755 67 L CB -1.442 40.363 42.059 -0.424 0.000 0.889 67 L HN 0.587 nan 8.230 nan 0.000 0.432 68 P HA -0.212 nan 4.420 nan 0.000 0.218 68 P C 1.271 178.325 177.300 -0.411 0.000 1.146 68 P CA 1.285 64.092 63.100 -0.487 0.000 0.813 68 P CB -0.029 31.254 31.700 -0.695 0.000 0.778 69 Q N -0.732 118.744 119.800 -0.541 0.000 2.291 69 Q HA -0.061 4.279 4.340 -0.000 0.000 0.205 69 Q C 1.769 177.645 176.000 -0.206 0.000 0.970 69 Q CA 0.825 56.414 55.803 -0.357 0.000 0.876 69 Q CB -0.478 28.026 28.738 -0.391 0.000 0.935 69 Q HN 0.429 nan 8.270 nan 0.000 0.455 70 I N -3.238 117.179 120.570 -0.254 0.000 3.861 70 I HA 0.370 4.540 4.170 -0.000 0.000 0.329 70 I C 0.292 176.347 176.117 -0.103 0.000 1.321 70 I CA -0.734 60.420 61.300 -0.242 0.000 1.126 70 I CB 0.066 37.790 38.000 -0.461 0.000 1.018 70 I HN -0.203 nan 8.210 nan 0.000 0.407 71 A N 1.755 124.574 122.820 -0.002 0.000 2.548 71 A HA 0.414 4.734 4.320 -0.000 0.000 0.247 71 A C 1.554 179.200 177.584 0.103 0.000 1.067 71 A CA 0.607 52.659 52.037 0.024 0.000 0.757 71 A CB -0.708 18.201 19.000 -0.151 0.000 0.996 71 A HN 1.186 nan 8.150 nan 0.000 0.504 72 G N 1.984 110.892 108.800 0.180 0.000 2.198 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 72 G C 0.105 175.183 174.900 0.297 0.000 1.025 72 G CA 1.047 46.340 45.100 0.321 0.000 0.769 72 G HN 0.898 nan 8.290 nan 0.000 0.507 73 K N -0.533 119.922 120.400 0.091 0.000 2.340 73 K HA 0.750 5.070 4.320 -0.000 0.000 0.244 73 K C 0.009 176.465 176.600 -0.240 0.000 0.973 73 K CA -0.350 55.914 56.287 -0.038 0.000 0.828 73 K CB 2.093 34.567 32.500 -0.043 0.000 1.226 73 K HN 0.459 nan 8.250 nan 0.000 0.437 74 A N 2.415 125.099 122.820 -0.228 0.000 2.316 74 A HA 0.308 4.628 4.320 -0.000 0.000 0.311 74 A C -0.902 176.606 177.584 -0.127 0.000 1.339 74 A CA -0.420 51.464 52.037 -0.255 0.000 0.960 74 A CB -0.217 18.675 19.000 -0.180 0.000 1.152 74 A HN 0.520 nan 8.150 nan 0.000 0.547 75 L N 2.836 124.003 121.223 -0.094 0.000 2.275 75 L HA 0.741 5.081 4.340 -0.000 0.000 0.288 75 L C -0.031 176.837 176.870 -0.004 0.000 1.046 75 L CA -0.194 54.609 54.840 -0.062 0.000 0.805 75 L CB 1.112 43.111 42.059 -0.100 0.000 1.193 75 L HN 0.666 nan 8.230 nan 0.000 0.426 76 R N 2.511 123.009 120.500 -0.004 0.000 2.513 76 R HA 0.677 5.017 4.340 -0.000 0.000 0.301 76 R C -0.580 175.735 176.300 0.024 0.000 0.968 76 R CA -0.059 56.059 56.100 0.030 0.000 0.872 76 R CB 1.330 31.653 30.300 0.038 0.000 1.177 76 R HN 0.855 nan 8.270 nan 0.000 0.444 77 T N 0.627 115.206 114.554 0.042 0.000 2.889 77 T HA 0.279 4.629 4.350 -0.000 0.000 0.278 77 T C 1.125 175.845 174.700 0.032 0.000 0.995 77 T CA -0.618 61.499 62.100 0.029 0.000 0.966 77 T CB 0.589 69.480 68.868 0.037 0.000 1.237 77 T HN 0.414 nan 8.240 nan 0.000 0.591 78 I N 1.530 122.110 120.570 0.016 0.000 2.226 78 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 78 I C 2.301 178.437 176.117 0.032 0.000 1.100 78 I CA 1.590 62.901 61.300 0.017 0.000 1.374 78 I CB -0.719 37.278 38.000 -0.004 0.000 1.057 78 I HN 0.790 nan 8.210 nan 0.000 0.413 79 E N -0.262 119.954 120.200 0.027 0.000 2.515 79 E HA -0.059 4.291 4.350 -0.000 0.000 0.201 79 E C 1.596 178.221 176.600 0.043 0.000 1.071 79 E CA 0.920 57.335 56.400 0.026 0.000 0.880 79 E CB -0.537 29.173 29.700 0.016 0.000 0.828 79 E HN 0.621 nan 8.360 nan 0.000 0.540 80 G N 0.628 109.470 108.800 0.070 0.000 3.441 80 G HA2 0.152 4.112 3.960 -0.000 0.000 0.263 80 G HA3 0.152 4.112 3.960 -0.000 0.000 0.263 80 G C 1.219 176.235 174.900 0.193 0.000 1.014 80 G CA -0.338 44.825 45.100 0.105 0.000 0.833 80 G HN 0.035 nan 8.290 nan 0.000 0.514 81 I N 1.619 122.299 120.570 0.182 0.000 2.500 81 I HA 0.133 4.303 4.170 -0.000 0.000 0.252 81 I C 1.939 178.336 176.117 0.466 0.000 1.142 81 I CA 0.248 61.718 61.300 0.283 0.000 1.451 81 I CB -0.967 37.110 38.000 0.129 0.000 1.093 81 I HN 0.146 nan 8.210 nan 0.000 0.430 82 A N 1.231 124.191 122.820 0.233 0.000 2.366 82 A HA 0.555 4.874 4.320 -0.000 0.000 0.249 82 A C 0.652 178.064 177.584 -0.286 0.000 1.084 82 A CA 0.066 52.155 52.037 0.087 0.000 0.794 82 A CB 0.114 19.108 19.000 -0.010 0.000 1.034 82 A HN 0.310 nan 8.150 nan 0.000 0.491 83 A N 1.976 124.272 122.820 -0.873 0.000 2.406 83 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 83 A C -1.343 175.827 177.584 -0.690 0.000 1.082 83 A CA -0.816 50.280 52.037 -1.568 0.000 0.786 83 A CB -0.475 17.540 19.000 -1.641 0.000 1.029 83 A HN 0.601 nan 8.150 nan 0.000 0.495 84 P HA -0.131 nan 4.420 nan 0.000 0.218 84 P C 0.457 177.633 177.300 -0.205 0.000 1.149 84 P CA 1.748 64.693 63.100 -0.258 0.000 0.817 84 P CB -0.086 31.514 31.700 -0.166 0.000 0.785 85 D N -2.490 117.769 120.400 -0.235 0.000 2.363 85 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 85 D C 1.359 177.569 176.300 -0.150 0.000 1.020 85 D CA 0.702 54.606 54.000 -0.159 0.000 0.892 85 D CB -0.611 40.108 40.800 -0.134 0.000 0.900 85 D HN 0.193 nan 8.370 nan 0.000 0.531 86 G N 0.329 109.013 108.800 -0.193 0.000 2.201 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.212 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.212 86 G C 0.269 175.084 174.900 -0.143 0.000 0.994 86 G CA -0.227 44.787 45.100 -0.142 0.000 0.644 86 G HN 0.487 nan 8.290 nan 0.000 0.508 87 R N 1.054 121.433 120.500 -0.202 0.000 2.401 87 R HA 0.536 4.876 4.340 -0.000 0.000 0.299 87 R C 0.902 177.132 176.300 -0.117 0.000 1.064 87 R CA -0.448 55.563 56.100 -0.148 0.000 1.000 87 R CB 0.073 30.282 30.300 -0.152 0.000 0.973 87 R HN 0.288 nan 8.270 nan 0.000 0.438 88 L N 3.170 124.390 121.223 -0.005 0.000 2.473 88 L HA 0.091 4.431 4.340 -0.000 0.000 0.268 88 L C 1.111 178.109 176.870 0.212 0.000 1.215 88 L CA -0.198 54.693 54.840 0.084 0.000 0.823 88 L CB 0.246 42.344 42.059 0.065 0.000 1.099 88 L HN 0.577 nan 8.230 nan 0.000 0.483 89 H N 3.071 122.264 119.070 0.205 0.000 2.732 89 H HA 0.071 4.627 4.556 -0.000 0.000 0.351 89 H C -1.705 173.661 175.328 0.064 0.000 1.090 89 H CA -1.557 54.625 56.048 0.223 0.000 1.431 89 H CB 1.717 31.575 29.762 0.161 0.000 1.447 89 H HN 0.310 nan 8.280 nan 0.000 0.582 90 P HA -0.222 nan 4.420 nan 0.000 0.218 90 P C 1.721 179.063 177.300 0.070 0.000 1.154 90 P CA 1.071 64.162 63.100 -0.015 0.000 0.872 90 P CB 0.219 31.808 31.700 -0.186 0.000 0.790 91 V N -0.153 119.885 119.914 0.206 0.000 2.307 91 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 91 V C 2.705 178.829 176.094 0.051 0.000 1.045 91 V CA 1.872 64.200 62.300 0.047 0.000 1.024 91 V CB -1.407 30.355 31.823 -0.102 0.000 0.651 91 V HN 0.149 nan 8.190 nan 0.000 0.449 92 Q N -0.484 119.373 119.800 0.095 0.000 2.135 92 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 92 Q C 2.349 178.376 176.000 0.046 0.000 0.981 92 Q CA 1.969 57.814 55.803 0.070 0.000 0.856 92 Q CB -0.215 28.587 28.738 0.108 0.000 0.902 92 Q HN 0.568 nan 8.270 nan 0.000 0.425 93 Q N 0.401 120.233 119.800 0.053 0.000 2.172 93 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 93 Q C 1.809 177.813 176.000 0.007 0.000 0.964 93 Q CA 1.532 57.347 55.803 0.021 0.000 0.855 93 Q CB -0.286 28.467 28.738 0.024 0.000 0.918 93 Q HN 0.361 nan 8.270 nan 0.000 0.444 94 A N 0.095 122.938 122.820 0.038 0.000 1.902 94 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 94 A C 1.996 179.630 177.584 0.083 0.000 1.181 94 A CA 1.660 53.751 52.037 0.090 0.000 0.623 94 A CB -0.492 18.561 19.000 0.088 0.000 0.818 94 A HN 0.420 nan 8.150 nan 0.000 0.443 95 M N -0.519 119.095 119.600 0.023 0.000 2.159 95 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 95 M C 2.110 178.380 176.300 -0.050 0.000 1.063 95 M CA 1.288 56.585 55.300 -0.006 0.000 1.110 95 M CB -1.050 31.543 32.600 -0.013 0.000 1.374 95 M HN 0.453 nan 8.290 nan 0.000 0.411 96 I N 0.071 120.599 120.570 -0.070 0.000 2.202 96 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 96 I C 1.984 177.932 176.117 -0.282 0.000 1.091 96 I CA 1.032 62.254 61.300 -0.130 0.000 1.368 96 I CB -0.681 37.269 38.000 -0.084 0.000 1.058 96 I HN 0.196 nan 8.210 nan 0.000 0.410 97 D N 0.442 120.688 120.400 -0.257 0.000 2.116 97 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 97 D C 1.806 177.739 176.300 -0.611 0.000 0.998 97 D CA 1.854 55.608 54.000 -0.411 0.000 0.836 97 D CB -0.475 40.093 40.800 -0.387 0.000 0.951 97 D HN 0.520 nan 8.370 nan 0.000 0.449 98 H N -0.853 118.068 119.070 -0.249 0.000 2.529 98 H HA 0.138 4.694 4.556 -0.000 0.000 0.277 98 H C -0.233 175.072 175.328 -0.037 0.000 1.004 98 H CA -0.022 55.952 56.048 -0.123 0.000 1.167 98 H CB -0.097 29.631 29.762 -0.057 0.000 1.445 98 H HN 0.200 nan 8.280 nan 0.000 0.554 99 H N -1.296 117.792 119.070 0.031 0.000 2.756 99 H HA -0.127 4.429 4.556 -0.000 0.000 0.315 99 H C 1.346 176.663 175.328 -0.019 0.000 1.210 99 H CA 0.593 56.640 56.048 -0.001 0.000 1.150 99 H CB -1.589 28.169 29.762 -0.008 0.000 1.463 99 H HN 0.679 nan 8.280 nan 0.000 0.427 100 G N 0.511 109.328 108.800 0.028 0.000 3.210 100 G HA2 0.223 4.183 3.960 -0.000 0.000 0.220 100 G HA3 0.223 4.183 3.960 -0.000 0.000 0.220 100 G C 0.503 175.352 174.900 -0.084 0.000 1.200 100 G CA 0.614 45.683 45.100 -0.051 0.000 0.834 100 G HN 0.579 nan 8.290 nan 0.000 0.524 101 S N -1.880 113.805 115.700 -0.026 0.000 2.536 101 S HA 0.519 4.989 4.470 -0.000 0.000 0.271 101 S C -0.114 174.492 174.600 0.009 0.000 1.134 101 S CA -0.746 57.444 58.200 -0.018 0.000 0.897 101 S CB 2.283 65.484 63.200 0.003 0.000 1.094 101 S HN 0.126 nan 8.310 nan 0.000 0.473 102 Q N 0.699 120.501 119.800 0.004 0.000 2.652 102 Q HA 0.117 4.457 4.340 -0.000 0.000 0.211 102 Q C 2.201 178.215 176.000 0.024 0.000 0.858 102 Q CA 0.886 56.695 55.803 0.009 0.000 0.895 102 Q CB -0.152 28.579 28.738 -0.012 0.000 1.194 102 Q HN 0.988 nan 8.270 nan 0.000 0.645 103 C N -0.633 118.688 119.300 0.034 0.000 2.485 103 C HA 0.466 4.926 4.460 -0.000 0.000 0.277 103 C C 1.711 176.762 174.990 0.101 0.000 1.376 103 C CA 0.591 59.642 59.018 0.056 0.000 1.759 103 C CB -0.522 27.246 27.740 0.047 0.000 1.970 103 C HN 0.793 nan 8.230 nan 0.000 0.509 104 G N -0.431 108.433 108.800 0.107 0.000 2.176 104 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 104 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 104 G C 0.360 175.354 174.900 0.158 0.000 0.979 104 G CA 0.493 45.660 45.100 0.111 0.000 0.641 104 G HN 0.567 nan 8.290 nan 0.000 0.530 105 F N 1.160 121.136 119.950 0.044 0.000 2.293 105 F HA 0.069 4.596 4.527 -0.000 0.000 0.297 105 F C 2.768 178.614 175.800 0.077 0.000 1.089 105 F CA 2.172 60.202 58.000 0.050 0.000 1.377 105 F CB -0.151 38.872 39.000 0.039 0.000 1.051 105 F HN 0.580 nan 8.300 nan 0.000 0.511 106 C N -1.661 117.774 119.300 0.225 0.000 2.594 106 C HA 0.122 4.582 4.460 -0.000 0.000 0.265 106 C C 2.414 177.564 174.990 0.267 0.000 1.351 106 C CA 0.634 59.789 59.018 0.228 0.000 1.744 106 C CB -1.501 26.459 27.740 0.365 0.000 1.890 106 C HN 0.357 nan 8.230 nan 0.000 0.551 107 T N 3.102 117.766 114.554 0.183 0.000 2.652 107 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 107 T C -0.322 174.450 174.700 0.121 0.000 1.039 107 T CA 2.559 64.755 62.100 0.160 0.000 1.153 107 T CB -1.396 67.518 68.868 0.076 0.000 0.863 107 T HN 0.435 nan 8.240 nan 0.000 0.428 108 P HA -0.061 nan 4.420 nan 0.000 0.216 108 P C 1.751 179.052 177.300 0.002 0.000 1.150 108 P CA 1.256 64.354 63.100 -0.004 0.000 0.837 108 P CB -0.530 31.128 31.700 -0.070 0.000 0.786 109 G N -1.383 107.411 108.800 -0.011 0.000 2.446 109 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 109 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 109 G C 1.350 176.218 174.900 -0.055 0.000 1.168 109 G CA 0.496 45.562 45.100 -0.057 0.000 0.771 109 G HN 0.175 nan 8.290 nan 0.000 0.551 110 F N 0.648 120.601 119.950 0.005 0.000 2.075 110 F HA -0.014 4.513 4.527 0.000 0.000 0.297 110 F C 2.722 178.519 175.800 -0.005 0.000 1.113 110 F CA 0.632 58.643 58.000 0.018 0.000 1.218 110 F CB -0.098 38.924 39.000 0.036 0.000 0.984 110 F HN -0.016 nan 8.300 nan 0.000 0.472 111 I N -0.051 120.623 120.570 0.174 0.000 2.087 111 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 111 I C 2.441 178.556 176.117 -0.003 0.000 1.054 111 I CA 1.499 62.833 61.300 0.056 0.000 1.311 111 I CB -1.517 36.498 38.000 0.026 0.000 1.024 111 I HN -0.018 nan 8.210 nan 0.000 0.402 112 V N 0.535 120.446 119.914 -0.006 0.000 2.287 112 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 112 V C 2.604 178.683 176.094 -0.024 0.000 1.053 112 V CA 2.091 64.374 62.300 -0.029 0.000 1.027 112 V CB -0.861 30.945 31.823 -0.028 0.000 0.646 112 V HN 0.371 nan 8.190 nan 0.000 0.447 113 S N -0.545 115.146 115.700 -0.016 0.000 2.382 113 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 113 S C 1.920 176.550 174.600 0.050 0.000 1.027 113 S CA 1.863 60.058 58.200 -0.007 0.000 0.991 113 S CB -0.318 62.849 63.200 -0.055 0.000 0.823 113 S HN 0.492 nan 8.310 nan 0.000 0.469 114 M N 0.885 120.532 119.600 0.079 0.000 2.098 114 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 114 M C 2.604 178.938 176.300 0.056 0.000 1.072 114 M CA 1.343 56.709 55.300 0.110 0.000 1.133 114 M CB -0.597 32.060 32.600 0.095 0.000 1.344 114 M HN 0.375 nan 8.290 nan 0.000 0.414 115 A N 0.666 123.441 122.820 -0.076 0.000 1.917 115 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 115 A C 2.357 179.935 177.584 -0.011 0.000 1.182 115 A CA 2.138 54.065 52.037 -0.184 0.000 0.633 115 A CB -1.030 17.762 19.000 -0.347 0.000 0.819 115 A HN 0.521 nan 8.150 nan 0.000 0.448 116 A N -0.313 122.505 122.820 -0.004 0.000 1.902 116 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 116 A C 2.497 180.099 177.584 0.030 0.000 1.181 116 A CA 2.183 54.225 52.037 0.008 0.000 0.623 116 A CB -0.961 18.034 19.000 -0.008 0.000 0.818 116 A HN 1.095 nan 8.150 nan 0.000 0.443 117 A N -1.716 121.140 122.820 0.060 0.000 1.929 117 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 117 A C 2.119 179.758 177.584 0.091 0.000 1.176 117 A CA 1.549 53.625 52.037 0.064 0.000 0.628 117 A CB -0.881 18.179 19.000 0.100 0.000 0.816 117 A HN 0.732 nan 8.150 nan 0.000 0.444 118 H N -0.631 118.472 119.070 0.055 0.000 2.423 118 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 118 H C 1.670 177.023 175.328 0.042 0.000 1.075 118 H CA 1.820 57.915 56.048 0.078 0.000 1.342 118 H CB 0.001 29.843 29.762 0.135 0.000 1.395 118 H HN 0.508 nan 8.280 nan 0.000 0.530 119 D N 0.263 120.713 120.400 0.084 0.000 2.144 119 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 119 D C 1.506 177.777 176.300 -0.050 0.000 0.978 119 D CA 0.860 54.864 54.000 0.007 0.000 0.833 119 D CB 0.060 40.870 40.800 0.016 0.000 0.961 119 D HN 0.226 nan 8.370 nan 0.000 0.470 120 R N 0.089 120.565 120.500 -0.041 0.000 2.515 120 R HA 0.077 4.417 4.340 -0.000 0.000 0.294 120 R C -0.227 176.030 176.300 -0.072 0.000 1.021 120 R CA 0.051 56.119 56.100 -0.054 0.000 1.081 120 R CB 0.301 30.576 30.300 -0.041 0.000 1.263 120 R HN 0.002 nan 8.270 nan 0.000 0.557 121 D N 1.771 122.111 120.400 -0.101 0.000 2.702 121 D HA -0.185 4.455 4.640 -0.000 0.000 0.233 121 D C -0.623 175.621 176.300 -0.093 0.000 1.164 121 D CA 0.804 54.735 54.000 -0.115 0.000 0.638 121 D CB -0.157 40.572 40.800 -0.117 0.000 1.041 121 D HN 0.048 nan 8.370 nan 0.000 0.422 122 R N 0.235 120.682 120.500 -0.089 0.000 2.441 122 R HA 0.361 4.701 4.340 -0.000 0.000 0.284 122 R C 1.307 177.440 176.300 -0.279 0.000 1.070 122 R CA -0.146 55.869 56.100 -0.142 0.000 1.047 122 R CB 0.774 31.006 30.300 -0.113 0.000 1.016 122 R HN 0.240 nan 8.270 nan 0.000 0.477 123 K N 0.567 120.731 120.400 -0.393 0.000 2.517 123 K HA 0.035 4.355 4.320 -0.000 0.000 0.210 123 K C -0.449 175.685 176.600 -0.776 0.000 1.166 123 K CA -0.007 55.861 56.287 -0.698 0.000 1.030 123 K CB 0.856 33.183 32.500 -0.288 0.000 0.974 123 K HN 0.533 nan 8.250 nan 0.000 0.585 124 D N 0.764 120.876 120.400 -0.481 0.000 2.563 124 D HA -0.004 4.636 4.640 -0.000 0.000 0.222 124 D C 0.389 176.560 176.300 -0.215 0.000 1.145 124 D CA -0.335 53.500 54.000 -0.274 0.000 1.001 124 D CB -0.160 40.555 40.800 -0.142 0.000 1.049 124 D HN 0.127 nan 8.370 nan 0.000 0.515 125 Y N 0.538 120.846 120.300 0.013 0.000 2.242 125 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 125 Y C 1.918 177.829 175.900 0.019 0.000 1.137 125 Y CA 0.744 58.860 58.100 0.028 0.000 1.181 125 Y CB 0.015 38.499 38.460 0.039 0.000 0.989 125 Y HN 0.202 nan 8.280 nan 0.000 0.527 126 D N 0.027 120.509 120.400 0.136 0.000 2.178 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 126 D C 1.340 177.657 176.300 0.028 0.000 0.980 126 D CA 1.378 55.414 54.000 0.060 0.000 0.842 126 D CB -0.178 40.639 40.800 0.029 0.000 0.948 126 D HN 0.432 nan 8.370 nan 0.000 0.472 127 D N -0.532 119.879 120.400 0.019 0.000 2.259 127 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 127 D C 2.138 178.444 176.300 0.011 0.000 0.961 127 D CA 0.011 54.016 54.000 0.008 0.000 0.878 127 D CB -0.092 40.704 40.800 -0.007 0.000 1.009 127 D HN 0.085 nan 8.370 nan 0.000 0.490 128 L N 0.429 121.662 121.223 0.017 0.000 2.083 128 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 128 L C 2.097 178.991 176.870 0.039 0.000 1.083 128 L CA 1.375 56.231 54.840 0.027 0.000 0.752 128 L CB -0.651 41.433 42.059 0.042 0.000 0.899 128 L HN 0.041 nan 8.230 nan 0.000 0.433 129 L N -1.975 119.295 121.223 0.078 0.000 2.693 129 L HA 0.232 4.572 4.340 -0.000 0.000 0.235 129 L C 2.264 179.128 176.870 -0.010 0.000 1.127 129 L CA 0.241 55.119 54.840 0.063 0.000 0.914 129 L CB -0.442 41.784 42.059 0.279 0.000 1.193 129 L HN 0.083 nan 8.230 nan 0.000 0.502 130 A N 1.064 123.875 122.820 -0.016 0.000 1.892 130 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 130 A C 2.280 179.835 177.584 -0.049 0.000 1.188 130 A CA 1.985 53.999 52.037 -0.038 0.000 0.631 130 A CB -1.146 17.848 19.000 -0.010 0.000 0.822 130 A HN 0.424 nan 8.150 nan 0.000 0.447 131 G N -0.856 107.910 108.800 -0.058 0.000 2.653 131 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 131 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 131 G C 0.198 175.016 174.900 -0.136 0.000 1.138 131 G CA 0.442 45.500 45.100 -0.071 0.000 0.782 131 G HN 0.593 nan 8.290 nan 0.000 0.535 132 N N -0.215 118.343 118.700 -0.237 0.000 2.424 132 N HA 0.554 5.294 4.740 -0.000 0.000 0.271 132 N C -0.875 174.589 175.510 -0.078 0.000 0.985 132 N CA -0.359 52.415 53.050 -0.461 0.000 0.921 132 N CB 2.179 39.813 38.487 -1.422 0.000 1.149 132 N HN -0.042 nan 8.380 nan 0.000 0.492 133 L N 1.459 122.747 121.223 0.109 0.000 2.307 133 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 133 L C -0.597 176.554 176.870 0.470 0.000 1.023 133 L CA -0.851 54.209 54.840 0.368 0.000 0.810 133 L CB 1.430 43.621 42.059 0.221 0.000 1.231 133 L HN 0.522 nan 8.230 nan 0.000 0.423 134 C N 3.088 122.663 119.300 0.458 0.000 2.396 134 C HA 0.468 4.928 4.460 -0.000 0.000 0.321 134 C C 1.146 176.062 174.990 -0.123 0.000 1.233 134 C CA -0.596 58.478 59.018 0.092 0.000 1.440 134 C CB 1.444 29.114 27.740 -0.117 0.000 2.110 134 C HN 0.964 nan 8.230 nan 0.000 0.473 135 R N 2.339 122.820 120.500 -0.032 0.000 2.210 135 R HA 0.181 4.521 4.340 -0.000 0.000 0.203 135 R C 1.599 177.847 176.300 -0.086 0.000 1.010 135 R CA 1.588 57.662 56.100 -0.043 0.000 1.008 135 R CB -0.604 29.699 30.300 0.005 0.000 0.923 135 R HN 0.887 nan 8.270 nan 0.000 0.469 136 C N -1.351 117.890 119.300 -0.099 0.000 2.564 136 C HA 0.094 4.554 4.460 -0.000 0.000 0.281 136 C C 2.530 177.446 174.990 -0.124 0.000 1.314 136 C CA 0.996 59.962 59.018 -0.087 0.000 1.706 136 C CB -0.545 27.164 27.740 -0.052 0.000 2.109 136 C HN 0.648 nan 8.230 nan 0.000 0.502 137 T N -1.828 112.613 114.554 -0.189 0.000 2.896 137 T HA 0.271 4.621 4.350 -0.000 0.000 0.263 137 T C 1.624 176.215 174.700 -0.182 0.000 1.050 137 T CA 1.735 63.729 62.100 -0.176 0.000 1.140 137 T CB -0.458 68.292 68.868 -0.197 0.000 0.877 137 T HN 1.126 nan 8.240 nan 0.000 0.457 138 G N 0.158 108.775 108.800 -0.304 0.000 2.131 138 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.223 138 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.223 138 G C 0.558 175.412 174.900 -0.076 0.000 0.990 138 G CA 0.300 45.286 45.100 -0.190 0.000 0.671 138 G HN 0.652 nan 8.290 nan 0.000 0.521 139 Y N -2.610 117.668 120.300 -0.037 0.000 3.035 139 Y HA -0.408 4.142 4.550 -0.000 0.000 0.474 139 Y C 2.881 178.736 175.900 -0.076 0.000 1.222 139 Y CA 2.798 60.860 58.100 -0.064 0.000 2.575 139 Y CB -1.887 36.577 38.460 0.007 0.000 0.874 139 Y HN 1.272 nan 8.280 nan 0.000 0.516 140 A N 0.454 123.326 122.820 0.087 0.000 1.915 140 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 140 A C 0.005 177.582 177.584 -0.012 0.000 1.198 140 A CA 2.631 54.689 52.037 0.034 0.000 0.647 140 A CB -1.837 17.180 19.000 0.028 0.000 0.825 140 A HN 0.528 nan 8.150 nan 0.000 0.456 141 P HA -0.111 nan 4.420 nan 0.000 0.217 141 P C 1.469 178.723 177.300 -0.076 0.000 1.150 141 P CA 1.109 64.199 63.100 -0.017 0.000 0.832 141 P CB -0.230 31.477 31.700 0.012 0.000 0.787 142 I N -0.679 119.821 120.570 -0.118 0.000 2.315 142 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 142 I C 2.686 178.695 176.117 -0.180 0.000 1.117 142 I CA 0.919 62.107 61.300 -0.186 0.000 1.404 142 I CB -0.599 37.199 38.000 -0.338 0.000 1.071 142 I HN -0.112 nan 8.210 nan 0.000 0.419 143 L N 0.825 121.964 121.223 -0.139 0.000 2.012 143 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 143 L C 2.880 179.593 176.870 -0.262 0.000 1.073 143 L CA 1.749 56.475 54.840 -0.189 0.000 0.748 143 L CB -0.329 41.678 42.059 -0.086 0.000 0.891 143 L HN 0.245 nan 8.230 nan 0.000 0.431 144 R N -0.375 119.979 120.500 -0.243 0.000 2.080 144 R HA -0.178 4.162 4.340 -0.000 0.000 0.236 144 R C 2.301 178.263 176.300 -0.563 0.000 1.137 144 R CA 1.491 57.354 56.100 -0.395 0.000 0.943 144 R CB -0.600 29.449 30.300 -0.419 0.000 0.846 144 R HN 0.440 nan 8.270 nan 0.000 0.431 145 A N 1.371 123.940 122.820 -0.418 0.000 1.940 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 145 A C 2.401 179.875 177.584 -0.183 0.000 1.176 145 A CA 1.776 53.688 52.037 -0.209 0.000 0.631 145 A CB -0.670 18.298 19.000 -0.053 0.000 0.814 145 A HN 0.429 nan 8.150 nan 0.000 0.446 146 A N -0.209 122.446 122.820 -0.274 0.000 1.877 146 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 146 A C 1.933 179.331 177.584 -0.311 0.000 1.186 146 A CA 1.665 53.481 52.037 -0.369 0.000 0.620 146 A CB -0.532 18.006 19.000 -0.771 0.000 0.822 146 A HN 0.633 nan 8.150 nan 0.000 0.443 147 E N -0.285 119.723 120.200 -0.320 0.000 2.106 147 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 147 E C 2.302 178.885 176.600 -0.027 0.000 0.984 147 E CA 0.766 57.102 56.400 -0.106 0.000 0.806 147 E CB -0.261 29.384 29.700 -0.092 0.000 0.750 147 E HN 0.616 nan 8.360 nan 0.000 0.458 148 A N 1.661 124.433 122.820 -0.079 0.000 1.858 148 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 148 A C 2.409 180.030 177.584 0.062 0.000 1.190 148 A CA 1.668 53.708 52.037 0.006 0.000 0.617 148 A CB -0.737 18.291 19.000 0.047 0.000 0.827 148 A HN 0.285 nan 8.150 nan 0.000 0.443 149 A N -0.423 122.429 122.820 0.053 0.000 2.125 149 A HA 0.242 4.562 4.320 -0.000 0.000 0.219 149 A C 2.308 180.019 177.584 0.212 0.000 1.156 149 A CA 1.678 53.761 52.037 0.076 0.000 0.671 149 A CB -0.783 18.218 19.000 0.001 0.000 0.794 149 A HN 1.036 nan 8.150 nan 0.000 0.459 150 A N -0.320 122.636 122.820 0.226 0.000 1.972 150 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 150 A C 2.323 180.017 177.584 0.185 0.000 1.169 150 A CA 1.715 53.919 52.037 0.278 0.000 0.635 150 A CB -1.173 17.974 19.000 0.245 0.000 0.810 150 A HN 0.670 nan 8.150 nan 0.000 0.446 151 G N -0.165 108.718 108.800 0.140 0.000 2.418 151 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 151 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 151 G C 0.692 175.655 174.900 0.106 0.000 1.158 151 G CA 0.443 45.602 45.100 0.097 0.000 0.771 151 G HN 0.512 nan 8.290 nan 0.000 0.545 152 E N 1.357 121.649 120.200 0.153 0.000 2.404 152 E HA 0.165 4.514 4.350 -0.000 0.000 0.261 152 E C -2.065 174.637 176.600 0.170 0.000 1.074 152 E CA -1.580 54.905 56.400 0.141 0.000 0.917 152 E CB 0.501 30.269 29.700 0.113 0.000 0.965 152 E HN 0.174 nan 8.360 nan 0.000 0.433 153 P HA 0.192 nan 4.420 nan 0.000 0.272 153 P C -2.509 174.841 177.300 0.083 0.000 1.223 153 P CA -1.311 61.813 63.100 0.039 0.000 0.784 153 P CB -0.378 31.329 31.700 0.011 0.000 0.923 154 P HA 0.082 nan 4.420 nan 0.000 0.268 154 P C -0.279 176.928 177.300 -0.155 0.000 1.208 154 P CA 0.161 63.244 63.100 -0.027 0.000 0.777 154 P CB 0.174 31.804 31.700 -0.117 0.000 0.875 155 A N 2.108 124.715 122.820 -0.355 0.000 2.440 155 A HA 0.160 4.480 4.320 -0.000 0.000 0.251 155 A C 0.918 178.178 177.584 -0.539 0.000 1.089 155 A CA -0.127 51.429 52.037 -0.802 0.000 0.779 155 A CB -0.157 17.794 19.000 -1.749 0.000 1.022 155 A HN 0.658 nan 8.150 nan 0.000 0.492 156 D N 0.872 121.072 120.400 -0.334 0.000 2.194 156 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 156 D C 1.327 177.616 176.300 -0.020 0.000 0.964 156 D CA 1.343 55.288 54.000 -0.092 0.000 0.846 156 D CB -0.457 40.370 40.800 0.045 0.000 0.962 156 D HN 0.823 nan 8.370 nan 0.000 0.490 157 W N 1.233 122.551 121.300 0.030 0.000 2.402 157 W HA 0.146 4.805 4.660 -0.000 0.000 0.286 157 W C 1.424 177.973 176.519 0.049 0.000 1.221 157 W CA 0.222 57.589 57.345 0.036 0.000 1.257 157 W CB -0.631 28.849 29.460 0.032 0.000 1.120 157 W HN -0.081 nan 8.180 nan 0.000 0.551 158 L N 0.711 121.712 121.223 -0.370 0.000 2.109 158 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 158 L C 2.818 179.646 176.870 -0.070 0.000 1.086 158 L CA 1.330 56.070 54.840 -0.166 0.000 0.760 158 L CB -0.840 41.062 42.059 -0.261 0.000 0.910 158 L HN 0.106 nan 8.230 nan 0.000 0.437 159 Q N -0.212 119.529 119.800 -0.098 0.000 2.297 159 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 159 Q C 2.411 178.416 176.000 0.008 0.000 0.962 159 Q CA 0.971 56.749 55.803 -0.041 0.000 0.879 159 Q CB -0.072 28.632 28.738 -0.056 0.000 0.947 159 Q HN 0.521 nan 8.270 nan 0.000 0.462 160 A N 1.569 124.411 122.820 0.036 0.000 1.986 160 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 160 A C 1.309 178.941 177.584 0.080 0.000 1.171 160 A CA 1.840 53.919 52.037 0.070 0.000 0.640 160 A CB -0.426 18.638 19.000 0.107 0.000 0.811 160 A HN 0.264 nan 8.150 nan 0.000 0.451 161 D N -0.012 120.432 120.400 0.073 0.000 2.384 161 D HA 0.039 4.679 4.640 -0.000 0.000 0.222 161 D C 1.943 178.298 176.300 0.092 0.000 0.976 161 D CA 0.979 55.025 54.000 0.076 0.000 0.915 161 D CB -0.292 40.529 40.800 0.035 0.000 0.896 161 D HN 0.500 nan 8.370 nan 0.000 0.523 162 A N 0.895 123.758 122.820 0.071 0.000 1.933 162 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 162 A C 1.937 179.578 177.584 0.095 0.000 1.175 162 A CA 1.426 53.503 52.037 0.067 0.000 0.628 162 A CB -0.377 18.645 19.000 0.037 0.000 0.814 162 A HN 0.213 nan 8.150 nan 0.000 0.444 163 A N -1.133 121.746 122.820 0.099 0.000 2.916 163 A HA 0.489 4.809 4.320 -0.000 0.000 0.254 163 A C -0.065 177.594 177.584 0.125 0.000 1.544 163 A CA -0.380 51.708 52.037 0.085 0.000 1.224 163 A CB -0.996 18.037 19.000 0.055 0.000 1.012 163 A HN 0.395 nan 8.150 nan 0.000 0.636 164 F N -0.229 119.727 119.950 0.010 0.000 2.421 164 F HA 0.409 4.936 4.527 -0.000 0.000 0.337 164 F C 1.442 177.244 175.800 0.004 0.000 1.105 164 F CA 0.444 58.450 58.000 0.010 0.000 1.049 164 F CB 1.330 40.342 39.000 0.019 0.000 1.139 164 F HN 0.233 nan 8.300 nan 0.000 0.479 165 T N 4.246 118.347 114.554 -0.756 0.000 3.866 165 T HA -0.236 4.114 4.350 -0.000 0.000 0.344 165 T C 0.141 174.731 174.700 -0.183 0.000 0.760 165 T CA 1.066 62.872 62.100 -0.489 0.000 1.852 165 T CB -1.504 67.111 68.868 -0.422 0.000 1.891 165 T HN 0.467 nan 8.240 nan 0.000 0.783 180 A N 0.283 123.172 122.820 0.115 0.000 2.488 180 A HA 0.639 4.959 4.320 -0.000 0.000 0.298 180 A C -1.691 175.942 177.584 0.081 0.000 1.044 180 A CA -0.455 51.654 52.037 0.120 0.000 0.693 180 A CB 1.009 20.128 19.000 0.199 0.000 1.272 180 A HN 0.025 nan 8.150 nan 0.000 0.402 181 F N 2.360 122.179 119.950 -0.218 0.000 2.438 181 F HA 0.630 5.157 4.527 -0.000 0.000 0.356 181 F C -0.824 174.768 175.800 -0.347 0.000 1.099 181 F CA -0.839 56.903 58.000 -0.429 0.000 1.185 181 F CB 0.876 39.217 39.000 -1.097 0.000 1.115 181 F HN 0.299 nan 8.300 nan 0.000 0.526 182 L N 9.097 129.744 121.223 -0.960 0.000 2.408 182 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 182 L C -2.113 174.160 176.870 -0.994 0.000 1.053 182 L CA -1.756 52.642 54.840 -0.737 0.000 0.922 182 L CB 0.697 42.550 42.059 -0.342 0.000 1.261 182 L HN 0.468 nan 8.230 nan 0.000 0.458 183 P HA 0.101 nan 4.420 nan 0.000 0.269 183 P C -0.077 177.042 177.300 -0.301 0.000 1.215 183 P CA -0.104 62.583 63.100 -0.687 0.000 0.780 183 P CB 1.364 32.856 31.700 -0.346 0.000 0.898 184 E N 0.152 120.255 120.200 -0.162 0.000 2.201 184 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 184 E C 0.778 177.354 176.600 -0.041 0.000 0.957 184 E CA 1.090 57.439 56.400 -0.085 0.000 0.858 184 E CB 0.009 29.674 29.700 -0.058 0.000 0.816 184 E HN 0.643 nan 8.360 nan 0.000 0.475 185 T N -2.479 112.066 114.554 -0.015 0.000 2.901 185 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 185 T C 0.892 175.610 174.700 0.030 0.000 1.084 185 T CA -0.617 61.489 62.100 0.011 0.000 1.008 185 T CB 1.768 70.654 68.868 0.030 0.000 1.170 185 T HN -0.253 nan 8.240 nan 0.000 0.509 186 S N 0.434 116.163 115.700 0.047 0.000 2.465 186 S HA -0.093 4.377 4.470 -0.000 0.000 0.241 186 S C 1.103 175.794 174.600 0.152 0.000 1.000 186 S CA 1.432 59.686 58.200 0.091 0.000 0.964 186 S CB -0.541 62.746 63.200 0.144 0.000 0.763 186 S HN 0.774 nan 8.310 nan 0.000 0.512 187 D N 2.042 122.518 120.400 0.127 0.000 2.091 187 D HA 0.097 4.737 4.640 -0.000 0.000 0.199 187 D C 2.233 178.635 176.300 0.170 0.000 0.980 187 D CA 1.194 55.279 54.000 0.141 0.000 0.831 187 D CB -0.552 40.310 40.800 0.103 0.000 0.987 187 D HN 0.345 nan 8.370 nan 0.000 0.460 188 A N 0.387 123.307 122.820 0.166 0.000 1.986 188 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 188 A C 2.062 179.864 177.584 0.363 0.000 1.171 188 A CA 1.180 53.368 52.037 0.251 0.000 0.640 188 A CB -0.677 18.464 19.000 0.235 0.000 0.811 188 A HN 0.259 nan 8.150 nan 0.000 0.451 189 L N -0.631 120.753 121.223 0.269 0.000 2.049 189 L HA 0.121 4.461 4.340 -0.000 0.000 0.203 189 L C 2.677 179.730 176.870 0.306 0.000 1.074 189 L CA 2.121 57.120 54.840 0.265 0.000 0.749 189 L CB -0.873 41.149 42.059 -0.060 0.000 0.907 189 L HN 0.285 nan 8.230 nan 0.000 0.439 190 A N -0.489 122.510 122.820 0.298 0.000 1.948 190 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 190 A C 1.894 179.684 177.584 0.343 0.000 1.177 190 A CA 2.117 54.447 52.037 0.488 0.000 0.636 190 A CB -0.971 18.312 19.000 0.472 0.000 0.815 190 A HN 0.584 nan 8.150 nan 0.000 0.449 191 D N -1.599 118.956 120.400 0.258 0.000 2.077 191 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 191 D C 1.559 177.954 176.300 0.159 0.000 0.986 191 D CA 1.307 55.409 54.000 0.170 0.000 0.829 191 D CB -0.558 40.329 40.800 0.144 0.000 0.983 191 D HN 0.735 nan 8.370 nan 0.000 0.453 192 W N 0.196 121.506 121.300 0.017 0.000 2.358 192 W HA -0.261 4.399 4.660 -0.000 0.000 0.303 192 W C 2.090 178.675 176.519 0.110 0.000 1.208 192 W CA 1.150 58.459 57.345 -0.060 0.000 1.274 192 W CB -0.415 28.801 29.460 -0.406 0.000 1.138 192 W HN 0.025 nan 8.180 nan 0.000 0.515 193 Y N 0.214 120.704 120.300 0.316 0.000 2.516 193 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 193 Y C 1.995 177.924 175.900 0.047 0.000 1.131 193 Y CA 1.268 59.482 58.100 0.191 0.000 1.281 193 Y CB -0.610 38.064 38.460 0.357 0.000 1.013 193 Y HN 0.030 nan 8.280 nan 0.000 0.554 194 L N 0.193 121.409 121.223 -0.012 0.000 2.156 194 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 194 L C 2.270 178.972 176.870 -0.280 0.000 1.095 194 L CA 1.976 56.736 54.840 -0.134 0.000 0.770 194 L CB -0.782 41.261 42.059 -0.026 0.000 0.914 194 L HN 0.159 nan 8.230 nan 0.000 0.439 195 A N -2.017 120.567 122.820 -0.394 0.000 1.975 195 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 195 A C 0.601 177.642 177.584 -0.905 0.000 1.170 195 A CA 0.647 52.295 52.037 -0.648 0.000 0.656 195 A CB -0.407 18.120 19.000 -0.789 0.000 0.821 195 A HN 0.576 nan 8.150 nan 0.000 0.449 196 H N -0.525 118.205 119.070 -0.567 0.000 2.418 196 H HA 0.216 4.772 4.556 -0.000 0.000 0.238 196 H C -2.173 172.894 175.328 -0.436 0.000 1.403 196 H CA -1.659 54.060 56.048 -0.549 0.000 1.419 196 H CB 0.691 29.916 29.762 -0.896 0.000 1.463 196 H HN 0.339 nan 8.280 nan 0.000 0.515 197 P HA -0.122 nan 4.420 nan 0.000 0.223 197 P C 1.115 178.351 177.300 -0.107 0.000 1.151 197 P CA 0.936 63.806 63.100 -0.383 0.000 0.787 197 P CB 0.481 32.021 31.700 -0.266 0.000 0.788 198 E N 0.151 120.339 120.200 -0.020 0.000 2.403 198 E HA 0.172 4.522 4.350 -0.000 0.000 0.188 198 E C 0.279 176.965 176.600 0.144 0.000 1.056 198 E CA -0.470 55.967 56.400 0.061 0.000 0.892 198 E CB -0.742 28.974 29.700 0.026 0.000 1.049 198 E HN 0.021 nan 8.360 nan 0.000 0.465 199 A N 0.911 123.879 122.820 0.247 0.000 2.440 199 A HA 0.302 4.622 4.320 -0.000 0.000 0.251 199 A C 0.197 177.971 177.584 0.317 0.000 1.089 199 A CA -0.283 51.956 52.037 0.336 0.000 0.779 199 A CB 0.079 19.405 19.000 0.543 0.000 1.022 199 A HN 0.147 nan 8.150 nan 0.000 0.492 200 T N 4.429 119.118 114.554 0.225 0.000 2.987 200 T HA 0.303 4.653 4.350 -0.000 0.000 0.288 200 T C 0.191 174.919 174.700 0.046 0.000 0.981 200 T CA 0.217 62.413 62.100 0.159 0.000 1.031 200 T CB -0.845 68.103 68.868 0.134 0.000 0.976 200 T HN 0.412 nan 8.240 nan 0.000 0.612 201 L N 4.198 125.437 121.223 0.027 0.000 2.410 201 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 201 L C 0.197 176.973 176.870 -0.157 0.000 1.152 201 L CA -0.169 54.603 54.840 -0.113 0.000 0.855 201 L CB 0.413 42.356 42.059 -0.194 0.000 1.129 201 L HN 0.507 nan 8.230 nan 0.000 0.463 202 I N 2.583 122.999 120.570 -0.258 0.000 2.468 202 I HA 0.346 4.515 4.170 -0.000 0.000 0.285 202 I C 0.460 176.511 176.117 -0.110 0.000 1.039 202 I CA -0.186 60.974 61.300 -0.233 0.000 1.074 202 I CB 1.887 39.641 38.000 -0.410 0.000 1.228 202 I HN 0.766 nan 8.210 nan 0.000 0.436 203 A N 4.838 127.616 122.820 -0.071 0.000 2.536 203 A HA 0.398 4.718 4.320 -0.000 0.000 0.219 203 A C 1.872 179.443 177.584 -0.021 0.000 1.926 203 A CA 0.993 53.003 52.037 -0.045 0.000 0.710 203 A CB -1.152 17.817 19.000 -0.052 0.000 1.364 203 A HN 0.728 nan 8.150 nan 0.000 0.522 204 G N -1.720 107.058 108.800 -0.037 0.000 2.494 204 G HA2 0.345 4.305 3.960 -0.000 0.000 0.216 204 G HA3 0.345 4.305 3.960 -0.000 0.000 0.216 204 G C 1.198 176.076 174.900 -0.036 0.000 1.140 204 G CA 0.840 45.917 45.100 -0.040 0.000 0.801 204 G HN 1.952 nan 8.290 nan 0.000 0.536 205 G N 0.078 108.845 108.800 -0.055 0.000 2.221 205 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 205 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 205 G C 0.993 175.824 174.900 -0.114 0.000 1.041 205 G CA 1.429 46.472 45.100 -0.096 0.000 0.807 205 G HN 1.240 nan 8.290 nan 0.000 0.502 206 T N -4.275 110.226 114.554 -0.088 0.000 3.107 206 T HA 0.349 4.699 4.350 -0.000 0.000 0.249 206 T C 1.111 175.756 174.700 -0.091 0.000 1.096 206 T CA 1.111 63.173 62.100 -0.064 0.000 1.012 206 T CB 0.509 69.373 68.868 -0.006 0.000 0.977 206 T HN 0.130 nan 8.240 nan 0.000 0.527 207 D N 0.224 120.515 120.400 -0.181 0.000 2.504 207 D HA 0.209 4.849 4.640 -0.000 0.000 0.276 207 D C 2.085 177.950 176.300 -0.724 0.000 1.073 207 D CA 0.205 54.057 54.000 -0.248 0.000 0.905 207 D CB 0.435 41.172 40.800 -0.105 0.000 1.350 207 D HN 0.222 nan 8.370 nan 0.000 0.496 208 V N 1.824 121.213 119.914 -0.875 0.000 2.358 208 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 208 V C 2.450 178.066 176.094 -0.797 0.000 1.047 208 V CA 2.116 63.584 62.300 -1.387 0.000 1.035 208 V CB -0.682 30.672 31.823 -0.782 0.000 0.658 208 V HN 0.226 nan 8.190 nan 0.000 0.452 209 S N 0.019 115.487 115.700 -0.387 0.000 2.474 209 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 209 S C 1.827 176.376 174.600 -0.086 0.000 0.997 209 S CA 1.094 59.200 58.200 -0.157 0.000 0.949 209 S CB -0.577 62.571 63.200 -0.087 0.000 0.766 209 S HN 0.528 nan 8.310 nan 0.000 0.517 210 L N -0.547 120.596 121.223 -0.133 0.000 2.291 210 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 210 L C 2.364 179.355 176.870 0.202 0.000 1.120 210 L CA 0.568 55.425 54.840 0.028 0.000 0.799 210 L CB -0.460 41.628 42.059 0.047 0.000 0.925 210 L HN 0.387 nan 8.230 nan 0.000 0.446 211 W N -1.343 119.978 121.300 0.036 0.000 2.418 211 W HA -0.021 4.638 4.660 -0.000 0.000 0.292 211 W C 2.410 178.950 176.519 0.036 0.000 1.213 211 W CA 0.248 57.614 57.345 0.034 0.000 1.283 211 W CB -1.184 28.296 29.460 0.033 0.000 1.119 211 W HN -0.062 nan 8.180 nan 0.000 0.542 212 V N 1.079 121.132 119.914 0.231 0.000 2.488 212 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 212 V C 2.349 178.510 176.094 0.113 0.000 1.046 212 V CA 2.818 65.209 62.300 0.152 0.000 1.053 212 V CB -0.533 31.356 31.823 0.110 0.000 0.679 212 V HN 0.278 nan 8.190 nan 0.000 0.458 213 T N -3.287 111.326 114.554 0.097 0.000 2.983 213 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 213 T C 1.904 176.652 174.700 0.080 0.000 1.037 213 T CA 0.436 62.582 62.100 0.076 0.000 1.142 213 T CB -0.100 68.802 68.868 0.057 0.000 0.876 213 T HN 0.269 nan 8.240 nan 0.000 0.455 214 K N 1.457 121.915 120.400 0.097 0.000 2.190 214 K HA 0.467 4.787 4.320 -0.000 0.000 0.202 214 K C 2.476 179.132 176.600 0.093 0.000 1.045 214 K CA 1.011 57.351 56.287 0.089 0.000 0.976 214 K CB -0.642 31.912 32.500 0.090 0.000 0.849 214 K HN 0.402 nan 8.250 nan 0.000 0.468 215 A N 1.291 124.186 122.820 0.125 0.000 2.235 215 A HA 0.093 4.413 4.320 -0.000 0.000 0.208 215 A C 0.924 178.562 177.584 0.090 0.000 1.172 215 A CA 0.156 52.256 52.037 0.104 0.000 0.786 215 A CB -0.576 18.495 19.000 0.119 0.000 0.804 215 A HN 0.381 nan 8.150 nan 0.000 0.479 216 L N -1.040 120.242 121.223 0.098 0.000 3.781 216 L HA -0.254 4.086 4.340 -0.000 0.000 0.426 216 L C 0.271 177.192 176.870 0.086 0.000 1.197 216 L CA 0.222 55.113 54.840 0.084 0.000 0.907 216 L CB -1.322 40.774 42.059 0.062 0.000 1.812 216 L HN 0.504 nan 8.230 nan 0.000 0.956 217 R N 0.275 120.844 120.500 0.114 0.000 2.459 217 R HA 0.327 4.667 4.340 -0.000 0.000 0.281 217 R C 0.089 176.459 176.300 0.117 0.000 1.050 217 R CA -0.718 55.446 56.100 0.106 0.000 1.055 217 R CB 1.210 31.579 30.300 0.115 0.000 1.045 217 R HN 0.025 nan 8.270 nan 0.000 0.495 218 D N 2.388 122.843 120.400 0.093 0.000 2.192 218 D HA 0.337 4.977 4.640 -0.000 0.000 0.246 218 D C -0.976 175.384 176.300 0.099 0.000 1.042 218 D CA -0.483 53.572 54.000 0.092 0.000 0.847 218 D CB 1.201 42.043 40.800 0.070 0.000 1.186 218 D HN 0.258 nan 8.370 nan 0.000 0.461 219 L N 4.681 125.969 121.223 0.108 0.000 2.362 219 L HA 0.518 4.858 4.340 -0.000 0.000 0.275 219 L C -2.048 174.877 176.870 0.092 0.000 0.998 219 L CA -1.471 53.438 54.840 0.114 0.000 0.820 219 L CB 2.030 44.177 42.059 0.147 0.000 1.270 219 L HN 0.282 nan 8.230 nan 0.000 0.415 220 P HA 0.345 nan 4.420 nan 0.000 0.288 220 P C -1.030 176.327 177.300 0.094 0.000 1.297 220 P CA -0.724 62.424 63.100 0.079 0.000 0.864 220 P CB 1.019 32.758 31.700 0.064 0.000 1.237 221 E N -1.102 119.157 120.200 0.098 0.000 2.513 221 E HA -0.086 4.263 4.350 -0.000 0.000 0.156 221 E C -1.397 175.337 176.600 0.224 0.000 1.740 221 E CA 0.310 56.799 56.400 0.149 0.000 0.646 221 E CB -1.370 28.385 29.700 0.092 0.000 1.080 221 E HN 0.179 nan 8.360 nan 0.000 0.345 222 V N 1.457 121.470 119.914 0.165 0.000 2.513 222 V HA 0.873 4.993 4.120 -0.000 0.000 0.299 222 V C 0.343 176.363 176.094 -0.123 0.000 1.035 222 V CA -0.088 62.205 62.300 -0.010 0.000 0.889 222 V CB 1.850 33.601 31.823 -0.120 0.000 0.988 222 V HN 0.590 nan 8.190 nan 0.000 0.440 223 A N 4.388 127.036 122.820 -0.288 0.000 2.359 223 A HA 0.852 5.172 4.320 -0.000 0.000 0.303 223 A C -1.215 176.071 177.584 -0.496 0.000 1.066 223 A CA -0.392 51.411 52.037 -0.390 0.000 0.730 223 A CB 0.868 19.647 19.000 -0.369 0.000 1.211 223 A HN 0.623 nan 8.150 nan 0.000 0.439 224 F N 2.665 122.489 119.950 -0.211 0.000 2.391 224 F HA 0.340 4.867 4.527 -0.000 0.000 0.359 224 F C 1.136 176.816 175.800 -0.200 0.000 1.122 224 F CA -0.316 57.582 58.000 -0.171 0.000 1.120 224 F CB 1.500 40.426 39.000 -0.123 0.000 1.142 224 F HN 0.531 nan 8.300 nan 0.000 0.483 225 L N 1.515 122.717 121.223 -0.035 0.000 2.446 225 L HA -0.028 4.311 4.340 -0.000 0.000 0.219 225 L C 2.136 178.953 176.870 -0.089 0.000 1.116 225 L CA 0.462 55.239 54.840 -0.104 0.000 0.844 225 L CB -0.505 41.471 42.059 -0.138 0.000 0.970 225 L HN 0.681 nan 8.230 nan 0.000 0.457 226 S N -1.606 114.040 115.700 -0.089 0.000 2.537 226 S HA -0.143 4.326 4.470 -0.000 0.000 0.240 226 S C 1.164 175.563 174.600 -0.335 0.000 0.981 226 S CA 0.647 58.723 58.200 -0.207 0.000 0.948 226 S CB -0.550 62.497 63.200 -0.255 0.000 0.759 226 S HN 0.463 nan 8.310 nan 0.000 0.531 227 H N -0.077 118.931 119.070 -0.102 0.000 2.539 227 H HA 0.416 4.972 4.556 -0.000 0.000 0.293 227 H C -0.873 174.388 175.328 -0.111 0.000 1.156 227 H CA -0.542 55.439 56.048 -0.112 0.000 1.012 227 H CB -0.241 29.440 29.762 -0.136 0.000 1.600 227 H HN 0.330 nan 8.280 nan 0.000 0.538 228 C N 1.345 120.626 119.300 -0.031 0.000 2.437 228 C HA 0.173 4.633 4.460 -0.000 0.000 0.307 228 C C 1.754 176.722 174.990 -0.037 0.000 1.093 228 C CA -0.875 58.120 59.018 -0.039 0.000 1.463 228 C CB 0.711 28.415 27.740 -0.061 0.000 1.926 228 C HN 0.563 nan 8.230 nan 0.000 0.420 229 K N 1.406 121.791 120.400 -0.024 0.000 2.103 229 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 229 K C 1.666 178.252 176.600 -0.024 0.000 1.048 229 K CA 1.939 58.210 56.287 -0.026 0.000 0.930 229 K CB 0.131 32.620 32.500 -0.017 0.000 0.716 229 K HN 0.801 nan 8.250 nan 0.000 0.444 230 D N 0.714 121.105 120.400 -0.014 0.000 2.269 230 D HA -0.165 4.475 4.640 -0.000 0.000 0.208 230 D C 1.795 178.094 176.300 -0.002 0.000 0.963 230 D CA 0.720 54.717 54.000 -0.005 0.000 0.864 230 D CB -0.271 40.534 40.800 0.009 0.000 0.936 230 D HN 0.185 nan 8.370 nan 0.000 0.505 231 L N -0.081 121.137 121.223 -0.008 0.000 2.270 231 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 231 L C 1.093 177.949 176.870 -0.022 0.000 1.104 231 L CA 0.499 55.337 54.840 -0.002 0.000 0.804 231 L CB -0.011 42.037 42.059 -0.018 0.000 0.937 231 L HN -0.002 nan 8.230 nan 0.000 0.450 232 A N 0.506 123.302 122.820 -0.040 0.000 3.016 232 A HA 0.367 4.687 4.320 -0.000 0.000 0.303 232 A C -0.597 176.950 177.584 -0.062 0.000 1.507 232 A CA -0.300 51.704 52.037 -0.056 0.000 1.196 232 A CB -0.112 18.848 19.000 -0.066 0.000 1.169 232 A HN 0.200 nan 8.150 nan 0.000 0.544 233 Q N 1.021 120.781 119.800 -0.066 0.000 2.304 233 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 233 Q C -1.150 174.776 176.000 -0.124 0.000 1.035 233 Q CA -0.167 55.588 55.803 -0.080 0.000 0.781 233 Q CB 2.237 30.944 28.738 -0.053 0.000 1.261 233 Q HN 0.668 nan 8.270 nan 0.000 0.444 234 I N 2.897 123.360 120.570 -0.179 0.000 2.306 234 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 234 I C 0.121 176.113 176.117 -0.210 0.000 1.036 234 I CA -0.232 60.884 61.300 -0.306 0.000 1.221 234 I CB 0.761 38.416 38.000 -0.575 0.000 1.385 234 I HN 0.187 nan 8.210 nan 0.000 0.472 235 R N 4.138 124.564 120.500 -0.123 0.000 2.807 235 R HA 0.459 4.799 4.340 -0.000 0.000 0.276 235 R C -0.776 175.547 176.300 0.038 0.000 0.979 235 R CA -0.910 55.169 56.100 -0.035 0.000 0.928 235 R CB 2.634 32.918 30.300 -0.027 0.000 1.191 235 R HN 0.500 nan 8.270 nan 0.000 0.471 236 E N 0.950 121.189 120.200 0.065 0.000 2.266 236 E HA 0.224 4.574 4.350 -0.000 0.000 0.277 236 E C -1.059 175.532 176.600 -0.016 0.000 1.018 236 E CA -0.157 56.280 56.400 0.062 0.000 0.840 236 E CB 1.549 31.302 29.700 0.089 0.000 1.082 236 E HN 0.465 nan 8.360 nan 0.000 0.395 237 T N 2.590 117.099 114.554 -0.075 0.000 2.916 237 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 237 T C -2.144 172.494 174.700 -0.104 0.000 1.119 237 T CA -1.973 60.086 62.100 -0.069 0.000 1.008 237 T CB 1.507 70.347 68.868 -0.046 0.000 1.129 237 T HN 0.261 nan 8.240 nan 0.000 0.480 238 P HA -0.138 nan 4.420 nan 0.000 0.217 238 P C 0.690 177.941 177.300 -0.081 0.000 1.148 238 P CA 1.793 64.851 63.100 -0.071 0.000 0.828 238 P CB -0.038 31.636 31.700 -0.044 0.000 0.783 239 D N -0.997 119.360 120.400 -0.072 0.000 2.103 239 D HA 0.089 4.729 4.640 -0.000 0.000 0.199 239 D C 1.548 177.795 176.300 -0.089 0.000 0.978 239 D CA 1.427 55.391 54.000 -0.061 0.000 0.829 239 D CB -0.617 40.162 40.800 -0.036 0.000 0.981 239 D HN 0.297 nan 8.370 nan 0.000 0.464 240 G N -1.672 107.045 108.800 -0.137 0.000 2.619 240 G HA2 0.365 4.325 3.960 -0.000 0.000 0.146 240 G HA3 0.365 4.325 3.960 -0.000 0.000 0.146 240 G C -1.715 172.984 174.900 -0.335 0.000 1.192 240 G CA -0.940 44.028 45.100 -0.220 0.000 1.063 240 G HN 0.107 nan 8.290 nan 0.000 0.538 241 Y N 1.015 121.386 120.300 0.118 0.000 2.328 241 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 241 Y C 0.806 176.717 175.900 0.019 0.000 0.960 241 Y CA -0.313 57.849 58.100 0.104 0.000 1.134 241 Y CB 2.190 40.818 38.460 0.280 0.000 1.166 241 Y HN 0.632 nan 8.280 nan 0.000 0.464 242 G N 4.959 113.817 108.800 0.096 0.000 2.394 242 G HA2 0.474 4.434 3.960 -0.000 0.000 0.298 242 G HA3 0.474 4.434 3.960 -0.000 0.000 0.298 242 G C -0.575 174.305 174.900 -0.033 0.000 1.087 242 G CA -0.299 44.813 45.100 0.021 0.000 1.035 242 G HN 0.630 nan 8.290 nan 0.000 0.420 243 I N 2.833 123.382 120.570 -0.034 0.000 2.355 243 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 243 I C 1.129 177.212 176.117 -0.056 0.000 0.999 243 I CA -0.683 60.566 61.300 -0.085 0.000 1.163 243 I CB 1.747 39.700 38.000 -0.080 0.000 1.316 243 I HN 0.471 nan 8.210 nan 0.000 0.454 244 G N 3.462 112.225 108.800 -0.062 0.000 2.636 244 G HA2 0.339 4.299 3.960 -0.000 0.000 0.246 244 G HA3 0.339 4.299 3.960 -0.000 0.000 0.246 244 G C 0.949 175.829 174.900 -0.033 0.000 1.216 244 G CA 0.052 45.130 45.100 -0.036 0.000 0.854 244 G HN 0.801 nan 8.290 nan 0.000 0.572 245 A N 0.427 123.240 122.820 -0.011 0.000 2.015 245 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 245 A C 2.373 179.942 177.584 -0.025 0.000 1.163 245 A CA 1.839 53.870 52.037 -0.009 0.000 0.646 245 A CB -0.353 18.661 19.000 0.023 0.000 0.806 245 A HN 1.023 nan 8.150 nan 0.000 0.448 246 G N -0.810 107.969 108.800 -0.035 0.000 2.920 246 G HA2 0.307 4.266 3.960 -0.000 0.000 0.208 246 G HA3 0.307 4.266 3.960 -0.000 0.000 0.208 246 G C 0.381 175.241 174.900 -0.065 0.000 1.159 246 G CA 0.195 45.263 45.100 -0.054 0.000 0.784 246 G HN 0.224 nan 8.290 nan 0.000 0.535 247 V N 2.442 122.317 119.914 -0.066 0.000 2.529 247 V HA 0.217 4.337 4.120 -0.000 0.000 0.292 247 V C 1.169 177.214 176.094 -0.081 0.000 1.028 247 V CA -0.072 62.182 62.300 -0.078 0.000 1.074 247 V CB 0.502 32.272 31.823 -0.088 0.000 0.958 247 V HN 0.405 nan 8.190 nan 0.000 0.481 248 T N 3.653 118.157 114.554 -0.083 0.000 2.899 248 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 248 T C 1.312 175.943 174.700 -0.115 0.000 1.033 248 T CA -0.711 61.334 62.100 -0.091 0.000 1.084 248 T CB 0.753 69.573 68.868 -0.080 0.000 0.979 248 T HN 0.288 nan 8.240 nan 0.000 0.532 249 I N 1.853 122.323 120.570 -0.167 0.000 2.208 249 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 249 I C 2.959 178.980 176.117 -0.161 0.000 1.097 249 I CA 1.826 62.971 61.300 -0.260 0.000 1.363 249 I CB -2.246 35.446 38.000 -0.513 0.000 1.051 249 I HN 0.910 nan 8.210 nan 0.000 0.413 250 A N 1.089 123.846 122.820 -0.104 0.000 1.892 250 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 250 A C 2.593 180.148 177.584 -0.047 0.000 1.188 250 A CA 2.499 54.499 52.037 -0.062 0.000 0.631 250 A CB -0.900 18.072 19.000 -0.047 0.000 0.822 250 A HN 0.442 nan 8.150 nan 0.000 0.447 251 A N -0.841 121.951 122.820 -0.047 0.000 1.898 251 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 251 A C 2.138 179.732 177.584 0.016 0.000 1.181 251 A CA 1.686 53.709 52.037 -0.023 0.000 0.620 251 A CB -0.577 18.398 19.000 -0.042 0.000 0.819 251 A HN 0.752 nan 8.150 nan 0.000 0.442 252 L N -0.195 121.023 121.223 -0.008 0.000 2.093 252 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 252 L C 2.393 179.297 176.870 0.057 0.000 1.085 252 L CA 2.220 57.090 54.840 0.050 0.000 0.755 252 L CB -0.531 41.514 42.059 -0.023 0.000 0.904 252 L HN 0.451 nan 8.230 nan 0.000 0.435 253 R N -0.572 119.918 120.500 -0.017 0.000 2.075 253 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 253 R C 2.158 178.444 176.300 -0.023 0.000 1.126 253 R CA 1.261 57.343 56.100 -0.030 0.000 0.963 253 R CB -0.358 29.916 30.300 -0.043 0.000 0.858 253 R HN 0.491 nan 8.270 nan 0.000 0.435 254 A N 0.687 123.505 122.820 -0.003 0.000 1.883 254 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 254 A C 1.966 179.560 177.584 0.017 0.000 1.186 254 A CA 1.438 53.475 52.037 -0.001 0.000 0.624 254 A CB -0.811 18.193 19.000 0.007 0.000 0.822 254 A HN 0.562 nan 8.150 nan 0.000 0.444 255 F N 1.033 120.932 119.950 -0.085 0.000 2.186 255 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 255 F C 2.304 178.031 175.800 -0.122 0.000 1.090 255 F CA 1.050 58.985 58.000 -0.109 0.000 1.307 255 F CB -0.411 38.518 39.000 -0.118 0.000 1.019 255 F HN 0.211 nan 8.300 nan 0.000 0.489 256 A N -0.107 122.521 122.820 -0.321 0.000 2.067 256 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 256 A C 1.973 179.386 177.584 -0.286 0.000 1.158 256 A CA 1.376 53.196 52.037 -0.362 0.000 0.661 256 A CB -0.882 18.049 19.000 -0.116 0.000 0.801 256 A HN 0.475 nan 8.150 nan 0.000 0.452 257 E N -0.088 119.985 120.200 -0.212 0.000 2.169 257 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 257 E C 1.854 178.346 176.600 -0.180 0.000 1.016 257 E CA 1.790 58.098 56.400 -0.152 0.000 0.817 257 E CB -0.404 29.230 29.700 -0.111 0.000 0.736 257 E HN 0.549 nan 8.360 nan 0.000 0.462 258 G N -0.338 108.304 108.800 -0.262 0.000 2.664 258 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 258 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 258 G C -0.844 173.873 174.900 -0.306 0.000 1.243 258 G CA 0.415 45.366 45.100 -0.248 0.000 0.859 258 G HN 0.246 nan 8.290 nan 0.000 0.574 259 P HA 0.025 nan 4.420 nan 0.000 0.219 259 P C 0.042 176.919 177.300 -0.705 0.000 1.150 259 P CA 0.922 63.682 63.100 -0.566 0.000 0.814 259 P CB 0.169 31.401 31.700 -0.779 0.000 0.787 260 H N -2.421 116.486 119.070 -0.272 0.000 2.448 260 H HA 0.240 4.796 4.556 -0.000 0.000 0.237 260 H C -1.998 173.245 175.328 -0.142 0.000 1.391 260 H CA -1.656 54.293 56.048 -0.165 0.000 1.477 260 H CB 1.209 30.884 29.762 -0.145 0.000 1.520 260 H HN 0.039 nan 8.280 nan 0.000 0.502 261 P HA -0.147 nan 4.420 nan 0.000 0.216 261 P C 1.640 178.931 177.300 -0.015 0.000 1.150 261 P CA 1.509 64.583 63.100 -0.044 0.000 0.837 261 P CB 0.407 32.079 31.700 -0.046 0.000 0.786 262 A N -0.403 122.420 122.820 0.005 0.000 1.865 262 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 262 A C 2.185 179.765 177.584 -0.006 0.000 1.191 262 A CA 1.780 53.816 52.037 -0.002 0.000 0.623 262 A CB -1.732 17.267 19.000 -0.002 0.000 0.826 262 A HN 0.180 nan 8.150 nan 0.000 0.444 263 L N -0.348 120.874 121.223 -0.001 0.000 2.046 263 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 263 L C 2.697 179.559 176.870 -0.013 0.000 1.077 263 L CA 2.195 57.026 54.840 -0.014 0.000 0.747 263 L CB -0.647 41.392 42.059 -0.033 0.000 0.896 263 L HN 0.363 nan 8.230 nan 0.000 0.432 264 A N -0.634 122.173 122.820 -0.021 0.000 1.902 264 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 264 A C 2.339 179.917 177.584 -0.010 0.000 1.181 264 A CA 1.551 53.571 52.037 -0.029 0.000 0.623 264 A CB -1.569 17.399 19.000 -0.053 0.000 0.818 264 A HN 0.525 nan 8.150 nan 0.000 0.443 265 G N -0.084 108.714 108.800 -0.003 0.000 2.433 265 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 265 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 265 G C 1.507 176.429 174.900 0.035 0.000 1.186 265 G CA 1.241 46.348 45.100 0.012 0.000 0.779 265 G HN 0.501 nan 8.290 nan 0.000 0.543 266 L N 0.683 121.929 121.223 0.038 0.000 1.970 266 L HA 0.031 4.371 4.340 -0.000 0.000 0.212 266 L C 2.650 179.582 176.870 0.103 0.000 1.071 266 L CA 1.571 56.452 54.840 0.069 0.000 0.751 266 L CB -0.656 41.435 42.059 0.053 0.000 0.889 266 L HN 0.202 nan 8.230 nan 0.000 0.432 267 L N -0.372 120.899 121.223 0.079 0.000 2.447 267 L HA -0.193 4.147 4.340 -0.000 0.000 0.225 267 L C 2.684 179.620 176.870 0.110 0.000 1.148 267 L CA 0.912 55.808 54.840 0.093 0.000 0.808 267 L CB -0.614 41.426 42.059 -0.032 0.000 0.928 267 L HN 0.404 nan 8.230 nan 0.000 0.448 268 R N 0.797 121.343 120.500 0.078 0.000 2.092 268 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 268 R C 1.694 178.053 176.300 0.097 0.000 1.119 268 R CA 1.140 57.279 56.100 0.065 0.000 0.970 268 R CB 0.077 30.398 30.300 0.034 0.000 0.864 268 R HN 0.280 nan 8.270 nan 0.000 0.440 269 R N -0.427 120.145 120.500 0.120 0.000 2.449 269 R HA 0.057 4.397 4.340 -0.000 0.000 0.262 269 R C -0.588 175.797 176.300 0.142 0.000 1.006 269 R CA -0.290 55.883 56.100 0.122 0.000 1.104 269 R CB 0.108 30.483 30.300 0.124 0.000 1.206 269 R HN 0.061 nan 8.270 nan 0.000 0.538 270 F N 1.488 121.454 119.950 0.027 0.000 2.368 270 F HA 0.288 4.815 4.527 -0.000 0.000 0.362 270 F C 0.919 176.729 175.800 0.016 0.000 1.137 270 F CA 0.058 58.072 58.000 0.023 0.000 1.161 270 F CB 0.158 39.168 39.000 0.016 0.000 1.265 270 F HN 0.256 nan 8.300 nan 0.000 0.530 271 A N 3.099 125.866 122.820 -0.089 0.000 5.295 271 A HA -0.256 4.064 4.320 -0.000 0.000 0.313 271 A C 0.474 178.087 177.584 0.048 0.000 1.912 271 A CA 1.375 53.392 52.037 -0.034 0.000 0.714 271 A CB -2.104 16.907 19.000 0.018 0.000 1.319 271 A HN 1.529 nan 8.150 nan 0.000 0.375 272 S N -1.816 113.928 115.700 0.073 0.000 2.732 272 S HA 0.665 5.135 4.470 -0.000 0.000 0.293 272 S C 0.339 174.969 174.600 0.050 0.000 1.159 272 S CA 0.632 58.858 58.200 0.044 0.000 0.847 272 S CB 1.705 64.910 63.200 0.008 0.000 1.169 272 S HN 1.169 nan 8.310 nan 0.000 0.501 273 E N 0.569 120.779 120.200 0.018 0.000 2.047 273 E HA -0.098 4.251 4.350 -0.000 0.000 0.191 273 E C 1.887 178.486 176.600 -0.002 0.000 0.987 273 E CA 1.833 58.237 56.400 0.006 0.000 0.799 273 E CB -0.552 29.143 29.700 -0.008 0.000 0.752 273 E HN 0.678 nan 8.360 nan 0.000 0.449 274 Q N -0.697 119.094 119.800 -0.015 0.000 2.226 274 Q HA -0.062 4.278 4.340 -0.000 0.000 0.204 274 Q C 2.135 178.128 176.000 -0.011 0.000 0.975 274 Q CA 1.284 57.072 55.803 -0.025 0.000 0.866 274 Q CB -0.041 28.671 28.738 -0.043 0.000 0.915 274 Q HN 0.169 nan 8.270 nan 0.000 0.440 275 V N 0.080 120.004 119.914 0.016 0.000 2.379 275 V HA -0.144 3.976 4.120 -0.000 0.000 0.243 275 V C 2.070 178.201 176.094 0.062 0.000 1.035 275 V CA 1.426 63.752 62.300 0.044 0.000 1.035 275 V CB -0.356 31.511 31.823 0.073 0.000 0.673 275 V HN 0.237 nan 8.190 nan 0.000 0.457 276 R N -0.168 120.379 120.500 0.078 0.000 2.159 276 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 276 R C 2.380 178.669 176.300 -0.018 0.000 1.131 276 R CA 1.162 57.285 56.100 0.039 0.000 0.982 276 R CB -0.215 30.107 30.300 0.037 0.000 0.868 276 R HN 0.479 nan 8.270 nan 0.000 0.453 277 Q N -0.350 119.439 119.800 -0.019 0.000 2.226 277 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 277 Q C 2.058 178.026 176.000 -0.052 0.000 0.975 277 Q CA 1.604 57.383 55.803 -0.040 0.000 0.866 277 Q CB 0.204 28.917 28.738 -0.042 0.000 0.915 277 Q HN 0.417 nan 8.270 nan 0.000 0.440 278 V N -3.753 116.135 119.914 -0.043 0.000 3.359 278 V HA 0.445 4.565 4.120 -0.000 0.000 0.245 278 V C 1.000 177.068 176.094 -0.043 0.000 1.247 278 V CA 0.200 62.467 62.300 -0.055 0.000 1.145 278 V CB -0.663 31.124 31.823 -0.061 0.000 0.906 278 V HN 0.030 nan 8.190 nan 0.000 0.464 279 A N 2.622 125.435 122.820 -0.013 0.000 2.511 279 A HA 0.510 4.830 4.320 -0.000 0.000 0.242 279 A C 0.680 178.240 177.584 -0.040 0.000 1.069 279 A CA 0.911 52.954 52.037 0.010 0.000 0.763 279 A CB -0.400 18.665 19.000 0.109 0.000 1.001 279 A HN 0.865 nan 8.150 nan 0.000 0.498 280 T N -0.296 114.240 114.554 -0.030 0.000 2.952 280 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 280 T C 0.882 175.558 174.700 -0.040 0.000 1.024 280 T CA -0.258 61.811 62.100 -0.051 0.000 1.029 280 T CB 0.828 69.672 68.868 -0.041 0.000 1.094 280 T HN 0.430 nan 8.240 nan 0.000 0.515 281 I N 0.424 120.962 120.570 -0.054 0.000 2.716 281 I HA 0.215 4.385 4.170 -0.000 0.000 0.259 281 I C 2.689 178.818 176.117 0.020 0.000 1.172 281 I CA 0.597 61.881 61.300 -0.027 0.000 1.478 281 I CB -0.890 37.085 38.000 -0.042 0.000 1.104 281 I HN 0.823 nan 8.210 nan 0.000 0.439 282 G N 1.515 110.318 108.800 0.005 0.000 2.480 282 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.216 282 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.216 282 G C 1.787 176.717 174.900 0.050 0.000 1.200 282 G CA 0.902 46.012 45.100 0.016 0.000 0.782 282 G HN 0.475 nan 8.290 nan 0.000 0.554 283 G N 0.414 109.239 108.800 0.042 0.000 2.442 283 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 283 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 283 G C 1.657 176.629 174.900 0.121 0.000 1.141 283 G CA 1.193 46.331 45.100 0.064 0.000 0.763 283 G HN 0.516 nan 8.290 nan 0.000 0.554 284 N N 0.271 119.050 118.700 0.132 0.000 2.080 284 N HA -0.065 4.675 4.740 -0.000 0.000 0.189 284 N C 2.336 177.998 175.510 0.253 0.000 1.036 284 N CA 1.122 54.292 53.050 0.200 0.000 0.846 284 N CB -0.126 38.483 38.487 0.203 0.000 1.015 284 N HN 0.349 nan 8.380 nan 0.000 0.423 285 I N 1.141 121.862 120.570 0.252 0.000 2.252 285 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 285 I C 2.274 178.668 176.117 0.462 0.000 1.102 285 I CA 0.924 62.462 61.300 0.396 0.000 1.385 285 I CB -0.213 37.929 38.000 0.237 0.000 1.064 285 I HN 0.147 nan 8.210 nan 0.000 0.414 286 A N 0.147 123.145 122.820 0.296 0.000 2.209 286 A HA -0.138 4.182 4.320 -0.000 0.000 0.212 286 A C 1.884 179.658 177.584 0.316 0.000 1.158 286 A CA 1.255 53.493 52.037 0.335 0.000 0.742 286 A CB -0.655 18.469 19.000 0.206 0.000 0.790 286 A HN 0.411 nan 8.150 nan 0.000 0.472 287 N N -0.042 118.836 118.700 0.298 0.000 2.376 287 N HA 0.057 4.797 4.740 -0.000 0.000 0.177 287 N C 1.185 176.845 175.510 0.250 0.000 1.024 287 N CA 1.265 54.471 53.050 0.259 0.000 0.893 287 N CB -0.189 38.432 38.487 0.225 0.000 0.980 287 N HN 0.522 nan 8.380 nan 0.000 0.439 288 G N 0.046 109.071 108.800 0.375 0.000 2.249 288 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 288 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 288 G C -0.086 174.923 174.900 0.182 0.000 1.036 288 G CA 0.773 46.121 45.100 0.413 0.000 0.824 288 G HN 0.522 nan 8.290 nan 0.000 0.504 289 S N 0.396 116.179 115.700 0.140 0.000 2.528 289 S HA 0.529 4.999 4.470 -0.000 0.000 0.277 289 S C 0.171 174.793 174.600 0.036 0.000 1.297 289 S CA -0.684 57.572 58.200 0.093 0.000 1.052 289 S CB 1.183 64.444 63.200 0.101 0.000 0.917 289 S HN 0.192 nan 8.310 nan 0.000 0.492 290 P HA -0.009 nan 4.420 nan 0.000 0.226 290 P C 0.848 178.161 177.300 0.021 0.000 1.153 290 P CA 0.954 64.088 63.100 0.057 0.000 0.777 290 P CB -0.108 31.679 31.700 0.145 0.000 0.794 291 I N -1.794 118.799 120.570 0.038 0.000 3.603 291 I HA 0.191 4.361 4.170 -0.000 0.000 0.297 291 I C 1.432 177.548 176.117 -0.002 0.000 1.269 291 I CA -0.161 61.148 61.300 0.015 0.000 1.361 291 I CB -0.918 37.095 38.000 0.022 0.000 1.063 291 I HN -0.204 nan 8.210 nan 0.000 0.448 292 G N 1.537 110.343 108.800 0.010 0.000 2.265 292 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.240 292 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.240 292 G C 0.247 175.174 174.900 0.045 0.000 1.270 292 G CA -0.071 45.050 45.100 0.034 0.000 0.901 292 G HN 0.208 nan 8.290 nan 0.000 0.507 293 D N 1.975 122.438 120.400 0.106 0.000 2.346 293 D HA -0.021 4.619 4.640 -0.000 0.000 0.206 293 D C 2.356 178.779 176.300 0.205 0.000 1.001 293 D CA 0.883 54.971 54.000 0.145 0.000 0.871 293 D CB 0.268 41.155 40.800 0.146 0.000 0.943 293 D HN 0.513 nan 8.370 nan 0.000 0.518 294 G N 2.425 111.386 108.800 0.268 0.000 2.484 294 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 294 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 294 G C -0.766 174.193 174.900 0.099 0.000 1.219 294 G CA 0.480 45.678 45.100 0.163 0.000 0.791 294 G HN 0.210 nan 8.290 nan 0.000 0.550 295 P HA -0.161 nan 4.420 nan 0.000 0.214 295 P C -1.246 176.065 177.300 0.018 0.000 1.164 295 P CA 2.598 65.728 63.100 0.050 0.000 0.942 295 P CB -1.105 30.477 31.700 -0.197 0.000 0.791 296 P HA -0.204 nan 4.420 nan 0.000 0.216 296 P C 1.510 178.785 177.300 -0.041 0.000 1.153 296 P CA 2.438 65.515 63.100 -0.038 0.000 0.858 296 P CB -0.718 30.949 31.700 -0.055 0.000 0.789 297 A N -0.283 122.521 122.820 -0.027 0.000 1.841 297 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 297 A C 2.251 179.814 177.584 -0.036 0.000 1.199 297 A CA 1.844 53.857 52.037 -0.040 0.000 0.621 297 A CB -1.732 17.255 19.000 -0.021 0.000 0.835 297 A HN 0.098 nan 8.150 nan 0.000 0.445 298 L N -0.688 120.529 121.223 -0.010 0.000 2.042 298 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 298 L C 2.536 179.414 176.870 0.014 0.000 1.076 298 L CA 1.398 56.235 54.840 -0.006 0.000 0.749 298 L CB -0.764 41.313 42.059 0.030 0.000 0.893 298 L HN 0.378 nan 8.230 nan 0.000 0.432 299 I N 0.314 120.908 120.570 0.039 0.000 2.226 299 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 299 I C 2.857 178.983 176.117 0.015 0.000 1.100 299 I CA 1.178 62.510 61.300 0.053 0.000 1.374 299 I CB -0.461 37.588 38.000 0.080 0.000 1.057 299 I HN 0.194 nan 8.210 nan 0.000 0.413 300 A N 1.424 124.231 122.820 -0.022 0.000 1.933 300 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 300 A C 2.231 179.795 177.584 -0.034 0.000 1.175 300 A CA 1.962 53.969 52.037 -0.050 0.000 0.628 300 A CB -0.669 18.270 19.000 -0.101 0.000 0.814 300 A HN 0.616 nan 8.150 nan 0.000 0.444 301 M N -2.411 117.171 119.600 -0.030 0.000 2.494 301 M HA 0.473 4.953 4.480 -0.000 0.000 0.232 301 M C 0.919 177.218 176.300 -0.001 0.000 1.137 301 M CA 0.547 55.836 55.300 -0.018 0.000 1.012 301 M CB -0.137 32.433 32.600 -0.050 0.000 1.567 301 M HN 0.596 nan 8.290 nan 0.000 0.486 302 G N 1.506 110.311 108.800 0.008 0.000 2.298 302 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.287 302 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.287 302 G C 0.055 174.970 174.900 0.024 0.000 1.075 302 G CA 0.094 45.208 45.100 0.022 0.000 0.960 302 G HN 1.008 nan 8.290 nan 0.000 0.502 303 A N -0.055 122.779 122.820 0.023 0.000 2.351 303 A HA 0.836 5.156 4.320 -0.000 0.000 0.257 303 A C 0.890 178.493 177.584 0.032 0.000 1.087 303 A CA 0.650 52.701 52.037 0.024 0.000 0.798 303 A CB 0.671 19.681 19.000 0.016 0.000 1.033 303 A HN 2.035 nan 8.150 nan 0.000 0.488 304 S N 1.173 116.885 115.700 0.020 0.000 2.501 304 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 304 S C -0.600 173.992 174.600 -0.014 0.000 1.096 304 S CA -0.681 57.524 58.200 0.009 0.000 1.063 304 S CB 1.187 64.389 63.200 0.004 0.000 1.042 304 S HN 0.985 nan 8.310 nan 0.000 0.494 305 L N 2.040 123.240 121.223 -0.040 0.000 2.360 305 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 305 L C -0.454 176.350 176.870 -0.111 0.000 1.057 305 L CA 0.235 55.014 54.840 -0.100 0.000 0.803 305 L CB 1.926 43.873 42.059 -0.187 0.000 1.207 305 L HN 0.882 nan 8.230 nan 0.000 0.445 306 T N 5.404 119.879 114.554 -0.132 0.000 2.864 306 T HA 0.526 4.876 4.350 -0.000 0.000 0.299 306 T C -0.439 174.154 174.700 -0.179 0.000 1.011 306 T CA -0.304 61.721 62.100 -0.126 0.000 0.975 306 T CB 0.475 69.292 68.868 -0.085 0.000 0.962 306 T HN 0.410 nan 8.240 nan 0.000 0.448 307 L N 2.976 124.080 121.223 -0.198 0.000 2.343 307 L HA 0.692 5.032 4.340 -0.000 0.000 0.275 307 L C 0.427 177.116 176.870 -0.302 0.000 1.056 307 L CA -0.956 53.732 54.840 -0.254 0.000 0.804 307 L CB 1.325 43.266 42.059 -0.196 0.000 1.203 307 L HN 0.379 nan 8.230 nan 0.000 0.440 308 R N 2.171 122.343 120.500 -0.547 0.000 2.575 308 R HA 0.405 4.745 4.340 -0.000 0.000 0.293 308 R C -0.903 175.026 176.300 -0.617 0.000 0.983 308 R CA -0.748 54.991 56.100 -0.603 0.000 0.887 308 R CB 1.411 31.288 30.300 -0.706 0.000 1.184 308 R HN 0.500 nan 8.270 nan 0.000 0.445 309 R N 3.411 123.763 120.500 -0.247 0.000 2.477 309 R HA 0.231 4.571 4.340 -0.000 0.000 0.285 309 R C 0.137 176.441 176.300 0.006 0.000 1.415 309 R CA 0.759 56.812 56.100 -0.078 0.000 1.446 309 R CB 0.725 30.992 30.300 -0.056 0.000 1.110 309 R HN 1.049 nan 8.270 nan 0.000 0.590 310 G N 2.340 111.209 108.800 0.115 0.000 4.825 310 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.224 310 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.224 310 G C 0.674 175.630 174.900 0.093 0.000 1.356 310 G CA 0.891 46.072 45.100 0.135 0.000 0.966 310 G HN 0.514 nan 8.290 nan 0.000 0.690 311 Q N 0.198 120.019 119.800 0.035 0.000 2.360 311 Q HA 0.253 4.593 4.340 -0.000 0.000 0.261 311 Q C 0.708 176.701 176.000 -0.012 0.000 0.802 311 Q CA 0.752 56.567 55.803 0.020 0.000 0.983 311 Q CB 0.314 29.064 28.738 0.020 0.000 1.211 311 Q HN 0.670 nan 8.270 nan 0.000 0.523 312 E N 1.077 121.261 120.200 -0.026 0.000 2.459 312 E HA -0.006 4.344 4.350 -0.000 0.000 0.264 312 E C -0.399 176.159 176.600 -0.071 0.000 1.055 312 E CA 0.467 56.841 56.400 -0.043 0.000 0.957 312 E CB 0.575 30.248 29.700 -0.045 0.000 0.952 312 E HN 0.080 nan 8.360 nan 0.000 0.448 313 R N 1.849 122.310 120.500 -0.065 0.000 2.625 313 R HA 0.201 4.541 4.340 -0.000 0.000 0.286 313 R C -0.595 175.663 176.300 -0.069 0.000 1.406 313 R CA -0.335 55.716 56.100 -0.082 0.000 1.052 313 R CB 0.835 31.096 30.300 -0.065 0.000 1.203 313 R HN 0.382 nan 8.270 nan 0.000 0.502 314 R N 1.705 122.157 120.500 -0.080 0.000 2.528 314 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 314 R C -0.285 175.977 176.300 -0.065 0.000 1.056 314 R CA -0.491 55.573 56.100 -0.060 0.000 1.117 314 R CB 1.218 31.487 30.300 -0.052 0.000 1.085 314 R HN 0.313 nan 8.270 nan 0.000 0.530 315 R N 3.110 123.583 120.500 -0.045 0.000 2.522 315 R HA 0.330 4.670 4.340 -0.000 0.000 0.283 315 R C -1.325 174.961 176.300 -0.023 0.000 1.074 315 R CA -0.434 55.641 56.100 -0.042 0.000 0.925 315 R CB 1.444 31.723 30.300 -0.034 0.000 1.205 315 R HN 0.720 nan 8.270 nan 0.000 0.436 316 M N 2.433 122.021 119.600 -0.020 0.000 2.721 316 M HA 0.586 5.066 4.480 -0.000 0.000 0.271 316 M C -3.041 173.268 176.300 0.015 0.000 1.259 316 M CA -2.159 53.144 55.300 0.005 0.000 0.835 316 M CB 2.189 34.802 32.600 0.021 0.000 1.689 316 M HN 0.165 nan 8.290 nan 0.000 0.470 317 P HA 0.120 nan 4.420 nan 0.000 0.268 317 P C 0.757 178.109 177.300 0.086 0.000 1.204 317 P CA -0.273 62.859 63.100 0.054 0.000 0.768 317 P CB 0.438 32.173 31.700 0.059 0.000 0.842 318 L N 4.191 125.477 121.223 0.104 0.000 2.051 318 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 318 L C 2.128 179.181 176.870 0.306 0.000 1.076 318 L CA 1.953 56.896 54.840 0.172 0.000 0.758 318 L CB -0.992 41.189 42.059 0.203 0.000 0.890 318 L HN 0.470 nan 8.230 nan 0.000 0.433 319 E N -1.391 118.980 120.200 0.284 0.000 2.265 319 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 319 E C 0.906 177.679 176.600 0.287 0.000 0.996 319 E CA 1.496 58.101 56.400 0.341 0.000 0.832 319 E CB -0.693 29.136 29.700 0.215 0.000 0.756 319 E HN 0.598 nan 8.360 nan 0.000 0.491 320 D N -0.184 120.329 120.400 0.188 0.000 2.336 320 D HA -0.003 4.637 4.640 -0.000 0.000 0.229 320 D C 0.939 177.307 176.300 0.114 0.000 1.061 320 D CA 0.110 54.188 54.000 0.129 0.000 0.875 320 D CB -0.184 40.670 40.800 0.090 0.000 0.904 320 D HN 0.194 nan 8.370 nan 0.000 0.525 321 F N 0.361 120.244 119.950 -0.112 0.000 2.530 321 F HA 0.163 4.689 4.527 -0.000 0.000 0.292 321 F C 0.159 175.737 175.800 -0.369 0.000 1.109 321 F CA -0.136 57.676 58.000 -0.313 0.000 1.450 321 F CB 0.143 38.825 39.000 -0.531 0.000 1.114 321 F HN -0.305 nan 8.300 nan 0.000 0.560 322 F N 2.123 122.040 119.950 -0.056 0.000 2.368 322 F HA 0.289 4.816 4.527 -0.000 0.000 0.362 322 F C 0.731 176.489 175.800 -0.070 0.000 1.137 322 F CA -0.493 57.428 58.000 -0.132 0.000 1.161 322 F CB 0.429 39.437 39.000 0.012 0.000 1.265 322 F HN -0.140 nan 8.300 nan 0.000 0.530 323 L N 1.010 122.233 121.223 -0.001 0.000 2.117 323 L HA 0.215 4.555 4.340 -0.000 0.000 0.200 323 L C 0.626 177.532 176.870 0.059 0.000 1.110 323 L CA 0.820 55.670 54.840 0.016 0.000 0.774 323 L CB -0.158 41.878 42.059 -0.039 0.000 0.934 323 L HN 0.425 nan 8.230 nan 0.000 0.456 324 E N -2.062 118.167 120.200 0.048 0.000 2.423 324 E HA 0.236 4.585 4.350 -0.000 0.000 0.269 324 E C -1.627 175.042 176.600 0.114 0.000 0.948 324 E CA -0.951 55.502 56.400 0.089 0.000 0.802 324 E CB 1.624 31.366 29.700 0.070 0.000 1.339 324 E HN -0.025 nan 8.360 nan 0.000 0.445 325 Y N 1.898 122.218 120.300 0.034 0.000 2.632 325 Y HA -0.057 4.493 4.550 -0.000 0.000 0.329 325 Y C 0.651 176.566 175.900 0.024 0.000 1.174 325 Y CA 0.755 58.876 58.100 0.034 0.000 1.469 325 Y CB 0.231 38.708 38.460 0.028 0.000 1.242 325 Y HN 0.502 nan 8.280 nan 0.000 0.540 326 R N 2.086 122.253 120.500 -0.555 0.000 3.951 326 R HA -0.238 4.102 4.340 -0.000 0.000 0.352 326 R C -0.840 175.359 176.300 -0.168 0.000 1.178 326 R CA 1.197 57.060 56.100 -0.396 0.000 0.949 326 R CB -1.432 28.657 30.300 -0.351 0.000 1.452 326 R HN 0.639 nan 8.270 nan 0.000 0.540 327 K N 1.098 121.425 120.400 -0.122 0.000 2.613 327 K HA 0.328 4.648 4.320 -0.000 0.000 0.248 327 K C -1.070 175.429 176.600 -0.168 0.000 0.959 327 K CA -0.429 55.798 56.287 -0.099 0.000 0.855 327 K CB 1.394 33.866 32.500 -0.047 0.000 1.143 327 K HN -0.096 nan 8.250 nan 0.000 0.437 328 Q N 1.481 121.132 119.800 -0.249 0.000 2.345 328 Q HA 0.281 4.621 4.340 -0.000 0.000 0.268 328 Q C -1.207 174.536 176.000 -0.428 0.000 1.054 328 Q CA -0.680 54.785 55.803 -0.562 0.000 0.835 328 Q CB 1.855 30.164 28.738 -0.715 0.000 1.339 328 Q HN 0.510 nan 8.270 nan 0.000 0.447 329 D N 1.851 121.917 120.400 -0.558 0.000 2.671 329 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 329 D C -0.893 175.489 176.300 0.138 0.000 1.102 329 D CA 0.121 54.048 54.000 -0.122 0.000 1.044 329 D CB -0.062 40.733 40.800 -0.010 0.000 1.113 329 D HN 0.275 nan 8.370 nan 0.000 0.480 330 R N 1.830 122.392 120.500 0.103 0.000 2.538 330 R HA 0.311 4.651 4.340 -0.000 0.000 0.292 330 R C -0.304 176.059 176.300 0.105 0.000 1.008 330 R CA -0.804 55.420 56.100 0.207 0.000 0.896 330 R CB 1.202 31.691 30.300 0.315 0.000 1.187 330 R HN 0.018 nan 8.270 nan 0.000 0.440 331 R N 3.260 123.810 120.500 0.084 0.000 2.577 331 R HA 0.294 4.634 4.340 -0.000 0.000 0.269 331 R C -2.306 174.014 176.300 0.034 0.000 1.084 331 R CA -2.098 54.025 56.100 0.038 0.000 1.163 331 R CB 0.236 30.544 30.300 0.012 0.000 1.100 331 R HN 0.466 nan 8.270 nan 0.000 0.547 332 P HA 0.070 nan 4.420 nan 0.000 0.266 332 P C 0.549 177.775 177.300 -0.123 0.000 1.215 332 P CA 0.800 63.865 63.100 -0.058 0.000 0.763 332 P CB 0.383 32.043 31.700 -0.066 0.000 0.806 333 G N 2.095 110.739 108.800 -0.259 0.000 2.194 333 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 333 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 333 G C 0.125 174.997 174.900 -0.047 0.000 0.987 333 G CA -0.303 44.552 45.100 -0.409 0.000 0.635 333 G HN 0.569 nan 8.290 nan 0.000 0.520 334 E N 0.140 120.425 120.200 0.142 0.000 2.266 334 E HA 0.647 4.997 4.350 -0.000 0.000 0.277 334 E C -0.036 176.844 176.600 0.466 0.000 1.018 334 E CA -1.030 55.493 56.400 0.205 0.000 0.840 334 E CB 0.500 30.241 29.700 0.069 0.000 1.082 334 E HN 0.503 nan 8.360 nan 0.000 0.395 335 F N 0.838 120.940 119.950 0.253 0.000 2.603 335 F HA 0.555 5.082 4.527 -0.000 0.000 0.317 335 F C -1.141 174.661 175.800 0.004 0.000 1.066 335 F CA -1.387 56.684 58.000 0.118 0.000 0.941 335 F CB 0.464 39.468 39.000 0.007 0.000 1.291 335 F HN 0.049 nan 8.300 nan 0.000 0.472 336 V N 1.937 121.951 119.914 0.168 0.000 2.508 336 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 336 V C 0.597 176.786 176.094 0.158 0.000 1.041 336 V CA 0.302 62.601 62.300 -0.002 0.000 1.016 336 V CB 0.848 32.627 31.823 -0.072 0.000 0.984 336 V HN 1.059 nan 8.190 nan 0.000 0.478 337 E N 3.026 123.241 120.200 0.025 0.000 2.306 337 E HA 0.153 4.503 4.350 -0.000 0.000 0.201 337 E C 0.353 176.974 176.600 0.036 0.000 0.874 337 E CA 0.737 57.201 56.400 0.106 0.000 0.972 337 E CB 0.911 30.618 29.700 0.011 0.000 0.957 337 E HN 0.836 nan 8.360 nan 0.000 0.492 338 S N -0.281 115.403 115.700 -0.026 0.000 2.565 338 S HA 0.455 4.924 4.470 -0.000 0.000 0.274 338 S C -0.737 173.834 174.600 -0.047 0.000 1.144 338 S CA -0.737 57.445 58.200 -0.029 0.000 0.849 338 S CB 1.528 64.716 63.200 -0.020 0.000 1.103 338 S HN 0.142 nan 8.310 nan 0.000 0.455 339 V N -0.987 118.907 119.914 -0.032 0.000 2.881 339 V HA 0.966 5.086 4.120 -0.000 0.000 0.316 339 V C -0.504 175.592 176.094 0.004 0.000 1.070 339 V CA -0.624 61.663 62.300 -0.021 0.000 0.976 339 V CB 1.484 33.301 31.823 -0.009 0.000 1.038 339 V HN 1.036 nan 8.190 nan 0.000 0.446 340 T N 4.282 118.845 114.554 0.016 0.000 2.879 340 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 340 T C -0.444 174.293 174.700 0.061 0.000 0.993 340 T CA -0.369 61.757 62.100 0.045 0.000 0.975 340 T CB 1.173 70.055 68.868 0.024 0.000 0.981 340 T HN 0.671 nan 8.240 nan 0.000 0.439 341 L N 3.974 125.269 121.223 0.120 0.000 2.352 341 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 341 L C -2.069 174.902 176.870 0.169 0.000 1.034 341 L CA -2.703 52.205 54.840 0.112 0.000 0.806 341 L CB 0.720 42.823 42.059 0.074 0.000 1.244 341 L HN 0.322 nan 8.230 nan 0.000 0.447 342 P HA 0.084 nan 4.420 nan 0.000 0.272 342 P C -0.213 177.265 177.300 0.297 0.000 1.230 342 P CA -0.444 62.747 63.100 0.152 0.000 0.788 342 P CB 0.960 32.734 31.700 0.124 0.000 0.949 343 K N -0.131 120.337 120.400 0.113 0.000 2.063 343 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 343 K C 1.074 177.780 176.600 0.175 0.000 1.048 343 K CA 1.416 57.758 56.287 0.090 0.000 0.928 343 K CB -0.281 32.162 32.500 -0.096 0.000 0.713 343 K HN 0.417 nan 8.250 nan 0.000 0.442 344 S N -1.424 114.350 115.700 0.123 0.000 2.547 344 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 344 S C -1.615 173.069 174.600 0.140 0.000 1.118 344 S CA -0.595 57.632 58.200 0.045 0.000 0.947 344 S CB 1.880 65.082 63.200 0.003 0.000 1.053 344 S HN 0.174 nan 8.310 nan 0.000 0.482 345 A N 5.642 128.547 122.820 0.141 0.000 3.453 345 A HA 0.553 4.873 4.320 -0.000 0.000 0.262 345 A C -2.371 175.266 177.584 0.088 0.000 1.026 345 A CA -0.901 51.227 52.037 0.152 0.000 0.938 345 A CB 0.240 19.380 19.000 0.233 0.000 1.246 345 A HN 0.613 nan 8.150 nan 0.000 0.546 346 P HA -0.072 nan 4.420 nan 0.000 0.218 346 P C 1.686 178.997 177.300 0.019 0.000 1.149 346 P CA 1.865 64.972 63.100 0.011 0.000 0.817 346 P CB 0.283 31.978 31.700 -0.008 0.000 0.785 347 G N -0.631 108.190 108.800 0.035 0.000 2.534 347 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 347 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 347 G C 0.446 175.435 174.900 0.149 0.000 1.128 347 G CA -0.147 44.995 45.100 0.069 0.000 0.784 347 G HN 0.233 nan 8.290 nan 0.000 0.542 348 L N 1.617 122.897 121.223 0.095 0.000 2.455 348 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 348 L C -0.158 176.752 176.870 0.066 0.000 1.174 348 L CA -0.229 54.656 54.840 0.074 0.000 0.869 348 L CB 0.428 42.508 42.059 0.035 0.000 1.130 348 L HN -0.047 nan 8.230 nan 0.000 0.474 349 R N 3.705 124.231 120.500 0.043 0.000 2.854 349 R HA 0.620 4.960 4.340 -0.000 0.000 0.271 349 R C -1.415 174.668 176.300 -0.362 0.000 0.994 349 R CA -0.573 55.443 56.100 -0.140 0.000 0.945 349 R CB 1.575 31.803 30.300 -0.121 0.000 1.194 349 R HN 0.668 nan 8.270 nan 0.000 0.476 350 C N 2.106 121.149 119.300 -0.428 0.000 2.442 350 C HA 0.511 4.971 4.460 -0.000 0.000 0.335 350 C C -0.977 173.884 174.990 -0.215 0.000 1.134 350 C CA -0.960 57.872 59.018 -0.309 0.000 1.344 350 C CB -0.269 27.408 27.740 -0.105 0.000 1.956 350 C HN 0.686 nan 8.230 nan 0.000 0.438 351 Y N 1.738 122.061 120.300 0.038 0.000 2.328 351 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 351 Y C 0.277 176.208 175.900 0.052 0.000 0.966 351 Y CA -0.685 57.449 58.100 0.057 0.000 1.136 351 Y CB 1.213 39.712 38.460 0.064 0.000 1.170 351 Y HN 0.549 nan 8.280 nan 0.000 0.470 352 K N 3.881 124.421 120.400 0.233 0.000 2.206 352 K HA 0.587 4.907 4.320 -0.000 0.000 0.264 352 K C -1.926 174.764 176.600 0.151 0.000 0.967 352 K CA -0.861 55.520 56.287 0.158 0.000 0.844 352 K CB 1.155 33.737 32.500 0.136 0.000 1.099 352 K HN 0.592 nan 8.250 nan 0.000 0.441 353 L N 3.747 125.032 121.223 0.105 0.000 2.376 353 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 353 L C -1.320 175.585 176.870 0.059 0.000 0.987 353 L CA 0.226 55.116 54.840 0.082 0.000 0.828 353 L CB 1.493 43.594 42.059 0.071 0.000 1.249 353 L HN 0.861 nan 8.230 nan 0.000 0.409 354 S N 3.088 118.795 115.700 0.012 0.000 2.752 354 S HA 0.540 5.010 4.470 -0.000 0.000 0.284 354 S C 0.451 174.992 174.600 -0.098 0.000 1.189 354 S CA -0.889 57.298 58.200 -0.021 0.000 0.835 354 S CB 1.386 64.569 63.200 -0.028 0.000 1.192 354 S HN 0.521 nan 8.310 nan 0.000 0.506 355 K N 0.033 120.371 120.400 -0.103 0.000 2.025 355 K HA 0.050 4.370 4.320 -0.000 0.000 0.207 355 K C 0.889 177.365 176.600 -0.207 0.000 1.049 355 K CA 0.994 57.196 56.287 -0.142 0.000 0.933 355 K CB -0.054 32.385 32.500 -0.102 0.000 0.714 355 K HN 0.459 nan 8.250 nan 0.000 0.438 356 R N -0.346 120.049 120.500 -0.174 0.000 2.637 356 R HA 0.188 4.528 4.340 -0.000 0.000 0.291 356 R C 0.485 176.693 176.300 -0.153 0.000 0.963 356 R CA -0.377 55.618 56.100 -0.174 0.000 0.901 356 R CB 0.864 31.134 30.300 -0.051 0.000 1.160 356 R HN -0.107 nan 8.270 nan 0.000 0.457 357 F N 0.425 120.386 119.950 0.017 0.000 2.102 357 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 357 F C 0.635 176.443 175.800 0.013 0.000 1.105 357 F CA 0.913 58.925 58.000 0.020 0.000 1.239 357 F CB 0.180 39.192 39.000 0.020 0.000 0.991 357 F HN 0.424 nan 8.300 nan 0.000 0.474 358 D N -0.650 119.865 120.400 0.191 0.000 2.193 358 D HA 0.255 4.895 4.640 -0.000 0.000 0.249 358 D C 0.707 177.038 176.300 0.051 0.000 1.034 358 D CA -0.100 53.961 54.000 0.102 0.000 0.902 358 D CB 1.519 42.362 40.800 0.071 0.000 1.182 358 D HN 0.002 nan 8.370 nan 0.000 0.436 359 Q N 0.456 120.274 119.800 0.030 0.000 2.454 359 Q HA -0.278 4.062 4.340 -0.000 0.000 0.167 359 Q C -0.304 175.685 176.000 -0.019 0.000 2.377 359 Q CA 2.013 57.818 55.803 0.003 0.000 0.877 359 Q CB -1.165 27.576 28.738 0.006 0.000 0.837 359 Q HN 0.565 nan 8.270 nan 0.000 0.783 360 D N 0.462 120.857 120.400 -0.009 0.000 2.423 360 D HA 0.292 4.932 4.640 -0.000 0.000 0.238 360 D C 0.578 176.852 176.300 -0.043 0.000 1.142 360 D CA 0.630 54.616 54.000 -0.023 0.000 0.884 360 D CB 0.220 41.006 40.800 -0.023 0.000 1.199 360 D HN 0.484 nan 8.370 nan 0.000 0.438 361 I N -0.861 119.679 120.570 -0.051 0.000 2.783 361 I HA 0.421 4.591 4.170 -0.000 0.000 0.312 361 I C 0.001 176.097 176.117 -0.034 0.000 0.988 361 I CA -0.764 60.496 61.300 -0.068 0.000 1.182 361 I CB 1.441 39.394 38.000 -0.078 0.000 1.368 361 I HN 0.072 nan 8.210 nan 0.000 0.511 362 S N 2.685 118.368 115.700 -0.029 0.000 2.572 362 S HA 0.380 4.850 4.470 -0.000 0.000 0.279 362 S C 0.821 175.427 174.600 0.009 0.000 1.341 362 S CA -0.083 58.117 58.200 0.001 0.000 1.043 362 S CB 1.488 64.693 63.200 0.008 0.000 0.887 362 S HN 0.830 nan 8.310 nan 0.000 0.516 363 A N 2.865 125.703 122.820 0.030 0.000 1.909 363 A HA 0.425 4.745 4.320 -0.000 0.000 0.210 363 A C 0.422 178.015 177.584 0.015 0.000 1.273 363 A CA 0.357 52.418 52.037 0.040 0.000 0.654 363 A CB 0.003 19.065 19.000 0.104 0.000 0.945 363 A HN 0.591 nan 8.150 nan 0.000 0.471 364 V N -0.939 118.986 119.914 0.018 0.000 2.604 364 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 364 V C -0.837 175.295 176.094 0.064 0.000 1.043 364 V CA -0.775 61.529 62.300 0.006 0.000 0.888 364 V CB 1.083 32.876 31.823 -0.050 0.000 0.995 364 V HN 0.418 nan 8.190 nan 0.000 0.429 365 C N 4.184 123.541 119.300 0.095 0.000 2.801 365 C HA 0.771 5.231 4.460 -0.000 0.000 0.296 365 C C 0.605 175.622 174.990 0.045 0.000 1.054 365 C CA -0.283 58.783 59.018 0.080 0.000 1.442 365 C CB -0.658 27.106 27.740 0.040 0.000 1.860 365 C HN 1.133 nan 8.230 nan 0.000 0.459 366 G N 4.009 112.828 108.800 0.031 0.000 2.335 366 G HA2 0.553 4.513 3.960 -0.000 0.000 0.314 366 G HA3 0.553 4.513 3.960 -0.000 0.000 0.314 366 G C -0.532 174.171 174.900 -0.329 0.000 1.129 366 G CA -0.127 44.771 45.100 -0.336 0.000 0.912 366 G HN 0.844 nan 8.290 nan 0.000 0.443 367 C N 3.269 122.290 119.300 -0.467 0.000 2.281 367 C HA 0.607 5.067 4.460 -0.000 0.000 0.323 367 C C -0.095 174.664 174.990 -0.384 0.000 1.270 367 C CA -0.676 58.128 59.018 -0.357 0.000 1.559 367 C CB -0.334 27.266 27.740 -0.233 0.000 2.239 367 C HN 0.603 nan 8.230 nan 0.000 0.488 368 L N 4.115 125.102 121.223 -0.393 0.000 2.334 368 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 368 L C -0.051 176.580 176.870 -0.399 0.000 1.014 368 L CA 0.024 54.562 54.840 -0.504 0.000 0.815 368 L CB 0.870 42.394 42.059 -0.891 0.000 1.268 368 L HN 0.541 nan 8.230 nan 0.000 0.428 369 N N 3.045 121.570 118.700 -0.291 0.000 2.581 369 N HA 0.487 5.227 4.740 -0.000 0.000 0.279 369 N C -1.734 173.738 175.510 -0.063 0.000 1.124 369 N CA -0.231 52.767 53.050 -0.087 0.000 0.833 369 N CB 0.992 39.452 38.487 -0.045 0.000 1.338 369 N HN 0.493 nan 8.380 nan 0.000 0.533 370 L N 1.601 122.842 121.223 0.029 0.000 2.334 370 L HA 0.588 4.928 4.340 -0.000 0.000 0.276 370 L C 0.175 177.024 176.870 -0.036 0.000 1.014 370 L CA -0.693 54.139 54.840 -0.014 0.000 0.815 370 L CB 2.026 44.073 42.059 -0.020 0.000 1.268 370 L HN 0.296 nan 8.230 nan 0.000 0.428 371 T N 3.647 118.168 114.554 -0.055 0.000 2.794 371 T HA 0.611 4.961 4.350 -0.000 0.000 0.280 371 T C -0.230 174.420 174.700 -0.082 0.000 0.987 371 T CA -0.442 61.624 62.100 -0.056 0.000 0.993 371 T CB 1.377 70.227 68.868 -0.030 0.000 0.939 371 T HN 0.267 nan 8.240 nan 0.000 0.449 372 L N 2.711 123.880 121.223 -0.091 0.000 2.334 372 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 372 L C 0.415 177.259 176.870 -0.043 0.000 1.014 372 L CA -0.948 53.841 54.840 -0.086 0.000 0.815 372 L CB 1.789 43.772 42.059 -0.126 0.000 1.268 372 L HN 0.455 nan 8.230 nan 0.000 0.428 373 K N 1.795 122.181 120.400 -0.024 0.000 3.109 373 K HA 0.384 4.704 4.320 -0.000 0.000 0.214 373 K C -0.078 176.522 176.600 -0.001 0.000 1.196 373 K CA -0.051 56.229 56.287 -0.011 0.000 1.115 373 K CB 0.259 32.756 32.500 -0.006 0.000 1.103 373 K HN 0.734 nan 8.250 nan 0.000 0.467 374 G N 0.998 109.797 108.800 -0.002 0.000 3.144 374 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 374 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 374 G C 0.267 175.184 174.900 0.028 0.000 0.899 374 G CA 0.369 45.476 45.100 0.012 0.000 0.822 374 G HN 0.697 nan 8.290 nan 0.000 0.362 375 S N -0.069 115.661 115.700 0.049 0.000 2.450 375 S HA -0.245 4.225 4.470 -0.000 0.000 0.248 375 S C 0.873 175.528 174.600 0.093 0.000 1.240 375 S CA 2.730 60.978 58.200 0.079 0.000 1.532 375 S CB -1.048 62.187 63.200 0.058 0.000 1.941 375 S HN 1.407 nan 8.310 nan 0.000 0.623 376 K N 0.633 121.069 120.400 0.060 0.000 2.371 376 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 376 K C -0.495 176.122 176.600 0.029 0.000 0.934 376 K CA -0.705 55.615 56.287 0.055 0.000 0.798 376 K CB 1.612 34.133 32.500 0.035 0.000 1.204 376 K HN 0.353 nan 8.250 nan 0.000 0.427 377 I N 2.848 123.441 120.570 0.038 0.000 2.436 377 I HA -0.020 4.150 4.170 -0.000 0.000 0.289 377 I C 1.616 177.727 176.117 -0.010 0.000 1.083 377 I CA 0.031 61.331 61.300 0.000 0.000 1.372 377 I CB 0.456 38.474 38.000 0.030 0.000 1.408 377 I HN 0.567 nan 8.210 nan 0.000 0.516 378 E N 3.800 123.985 120.200 -0.025 0.000 2.014 378 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 378 E C 0.193 176.783 176.600 -0.017 0.000 0.980 378 E CA 1.198 57.587 56.400 -0.018 0.000 0.807 378 E CB 0.316 30.003 29.700 -0.020 0.000 0.770 378 E HN 0.603 nan 8.360 nan 0.000 0.451 379 T N 0.199 114.740 114.554 -0.023 0.000 2.841 379 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 379 T C -0.796 173.888 174.700 -0.026 0.000 1.000 379 T CA -0.656 61.433 62.100 -0.019 0.000 0.977 379 T CB 1.968 70.828 68.868 -0.013 0.000 0.979 379 T HN 0.123 nan 8.240 nan 0.000 0.446 380 A N 2.958 125.764 122.820 -0.023 0.000 2.285 380 A HA 0.656 4.976 4.320 -0.000 0.000 0.310 380 A C 0.043 177.618 177.584 -0.016 0.000 1.266 380 A CA -0.762 51.257 52.037 -0.030 0.000 0.832 380 A CB 0.498 19.474 19.000 -0.039 0.000 1.163 380 A HN 0.738 nan 8.150 nan 0.000 0.499 381 R N 3.054 123.534 120.500 -0.033 0.000 2.505 381 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 381 R C -1.364 174.901 176.300 -0.059 0.000 1.324 381 R CA -0.085 56.000 56.100 -0.025 0.000 1.432 381 R CB 0.607 30.893 30.300 -0.023 0.000 1.107 381 R HN 0.715 nan 8.270 nan 0.000 0.587 382 I N 2.010 122.571 120.570 -0.014 0.000 2.354 382 I HA 0.409 4.579 4.170 -0.000 0.000 0.286 382 I C -0.047 176.054 176.117 -0.026 0.000 1.007 382 I CA -0.509 60.760 61.300 -0.051 0.000 1.167 382 I CB 1.840 39.906 38.000 0.110 0.000 1.320 382 I HN 0.370 nan 8.210 nan 0.000 0.458 383 A N 6.485 129.190 122.820 -0.193 0.000 2.355 383 A HA 0.897 5.217 4.320 -0.000 0.000 0.324 383 A C -1.236 176.128 177.584 -0.367 0.000 1.117 383 A CA -0.355 51.621 52.037 -0.102 0.000 0.785 383 A CB 0.971 19.945 19.000 -0.043 0.000 1.254 383 A HN 0.529 nan 8.150 nan 0.000 0.453 384 F N 0.234 120.193 119.950 0.015 0.000 2.563 384 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 384 F C 0.803 176.528 175.800 -0.124 0.000 1.076 384 F CA -0.275 57.642 58.000 -0.138 0.000 0.921 384 F CB 2.836 41.565 39.000 -0.452 0.000 1.209 384 F HN 0.736 nan 8.300 nan 0.000 0.462 385 G N -0.138 108.705 108.800 0.072 0.000 2.513 385 G HA2 0.480 4.440 3.960 -0.000 0.000 0.317 385 G HA3 0.480 4.440 3.960 -0.000 0.000 0.317 385 G C 0.366 175.262 174.900 -0.006 0.000 1.277 385 G CA -0.355 44.752 45.100 0.011 0.000 0.955 385 G HN 1.243 nan 8.290 nan 0.000 0.484 386 G N 1.284 110.072 108.800 -0.021 0.000 2.143 386 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 386 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 386 G C 1.012 175.860 174.900 -0.087 0.000 0.981 386 G CA 0.724 45.804 45.100 -0.033 0.000 0.665 386 G HN 0.532 nan 8.290 nan 0.000 0.528 387 M N -0.503 119.007 119.600 -0.150 0.000 2.414 387 M HA 0.559 5.038 4.480 -0.000 0.000 0.251 387 M C 1.190 177.468 176.300 -0.037 0.000 1.116 387 M CA 1.214 56.350 55.300 -0.274 0.000 1.056 387 M CB 0.201 32.270 32.600 -0.884 0.000 1.388 387 M HN 0.845 nan 8.290 nan 0.000 0.487 388 A N -1.041 121.809 122.820 0.050 0.000 2.733 388 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 388 A C 0.807 178.431 177.584 0.066 0.000 1.252 388 A CA 0.064 52.168 52.037 0.111 0.000 0.677 388 A CB -0.386 18.750 19.000 0.226 0.000 1.361 388 A HN 0.206 nan 8.150 nan 0.000 0.528 389 G N -1.203 107.650 108.800 0.088 0.000 2.985 389 G HA2 0.443 4.403 3.960 -0.000 0.000 0.209 389 G HA3 0.443 4.403 3.960 -0.000 0.000 0.209 389 G C -0.018 175.039 174.900 0.263 0.000 1.165 389 G CA 1.014 46.208 45.100 0.156 0.000 0.776 389 G HN 1.675 nan 8.290 nan 0.000 0.541 390 V N -0.419 119.592 119.914 0.162 0.000 2.924 390 V HA 0.565 4.685 4.120 -0.000 0.000 0.300 390 V C -2.840 173.292 176.094 0.063 0.000 1.227 390 V CA -2.101 60.269 62.300 0.116 0.000 0.954 390 V CB 2.931 34.849 31.823 0.157 0.000 1.055 390 V HN -0.041 nan 8.190 nan 0.000 0.429 391 P HA 0.387 nan 4.420 nan 0.000 0.271 391 P C -1.485 175.855 177.300 0.067 0.000 1.233 391 P CA 0.109 63.164 63.100 -0.076 0.000 0.764 391 P CB 0.080 31.576 31.700 -0.340 0.000 0.825 392 K N 1.851 122.369 120.400 0.198 0.000 2.508 392 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 392 K C -0.673 176.122 176.600 0.324 0.000 0.949 392 K CA -1.222 55.209 56.287 0.241 0.000 0.834 392 K CB 2.065 34.699 32.500 0.224 0.000 1.365 392 K HN 0.106 nan 8.250 nan 0.000 0.437 393 R N 0.636 121.273 120.500 0.229 0.000 2.490 393 R HA 0.334 4.674 4.340 -0.000 0.000 0.278 393 R C -0.163 176.290 176.300 0.256 0.000 1.069 393 R CA -0.520 55.721 56.100 0.235 0.000 1.080 393 R CB 1.053 31.436 30.300 0.137 0.000 1.030 393 R HN 0.763 nan 8.270 nan 0.000 0.491 394 A N 2.486 125.529 122.820 0.371 0.000 2.785 394 A HA 0.262 4.582 4.320 -0.000 0.000 0.294 394 A C 1.385 179.071 177.584 0.170 0.000 1.597 394 A CA 0.276 52.499 52.037 0.311 0.000 1.283 394 A CB -0.395 18.967 19.000 0.604 0.000 1.088 394 A HN 0.951 nan 8.150 nan 0.000 0.568 395 A N 2.902 125.741 122.820 0.032 0.000 1.859 395 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 395 A C 2.452 180.066 177.584 0.050 0.000 1.209 395 A CA 2.437 54.489 52.037 0.026 0.000 0.639 395 A CB -1.042 17.943 19.000 -0.025 0.000 0.835 395 A HN 1.549 nan 8.150 nan 0.000 0.450 396 A N -2.340 120.506 122.820 0.043 0.000 1.969 396 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 396 A C 2.041 179.703 177.584 0.131 0.000 1.169 396 A CA 1.572 53.648 52.037 0.065 0.000 0.635 396 A CB -0.592 18.435 19.000 0.046 0.000 0.810 396 A HN 0.638 nan 8.150 nan 0.000 0.445 397 F N 0.726 120.697 119.950 0.036 0.000 2.163 397 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 397 F C 2.185 178.029 175.800 0.074 0.000 1.094 397 F CA 1.780 59.824 58.000 0.074 0.000 1.290 397 F CB -0.211 38.868 39.000 0.132 0.000 1.017 397 F HN 0.331 nan 8.300 nan 0.000 0.483 398 E N 0.022 120.285 120.200 0.106 0.000 2.051 398 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 398 E C 2.354 178.924 176.600 -0.050 0.000 0.991 398 E CA 1.149 57.551 56.400 0.004 0.000 0.799 398 E CB -0.408 29.330 29.700 0.064 0.000 0.748 398 E HN 0.462 nan 8.360 nan 0.000 0.449 399 A N 1.442 124.253 122.820 -0.015 0.000 1.858 399 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 399 A C 2.279 179.839 177.584 -0.041 0.000 1.190 399 A CA 1.560 53.586 52.037 -0.018 0.000 0.617 399 A CB -0.602 18.399 19.000 0.001 0.000 0.827 399 A HN 0.277 nan 8.150 nan 0.000 0.443 400 A N -1.778 121.011 122.820 -0.051 0.000 2.263 400 A HA 0.303 4.623 4.320 -0.000 0.000 0.205 400 A C 1.632 179.156 177.584 -0.099 0.000 1.226 400 A CA 1.032 53.036 52.037 -0.055 0.000 0.810 400 A CB -0.393 18.591 19.000 -0.028 0.000 0.784 400 A HN 0.449 nan 8.150 nan 0.000 0.486 401 L N -1.123 120.021 121.223 -0.132 0.000 2.642 401 L HA 0.412 4.752 4.340 -0.000 0.000 0.233 401 L C 0.432 177.267 176.870 -0.059 0.000 1.077 401 L CA 0.287 55.042 54.840 -0.142 0.000 0.879 401 L CB 0.158 42.061 42.059 -0.259 0.000 1.151 401 L HN 0.306 nan 8.230 nan 0.000 0.495 402 I N 0.476 121.019 120.570 -0.046 0.000 2.598 402 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 402 I C 1.531 177.643 176.117 -0.008 0.000 1.140 402 I CA 0.859 62.146 61.300 -0.021 0.000 1.420 402 I CB -0.014 37.975 38.000 -0.018 0.000 1.387 402 I HN 0.391 nan 8.210 nan 0.000 0.553 403 G N 3.640 112.442 108.800 0.002 0.000 2.179 403 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 403 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 403 G C 0.315 175.227 174.900 0.019 0.000 0.977 403 G CA -0.381 44.725 45.100 0.010 0.000 0.641 403 G HN 0.562 nan 8.290 nan 0.000 0.533 404 Q N 0.926 120.741 119.800 0.024 0.000 2.260 404 Q HA 0.297 4.637 4.340 -0.000 0.000 0.238 404 Q C -0.077 175.965 176.000 0.071 0.000 0.948 404 Q CA -0.359 55.465 55.803 0.035 0.000 0.895 404 Q CB 0.634 29.385 28.738 0.021 0.000 1.218 404 Q HN 0.449 nan 8.270 nan 0.000 0.470 405 D N 1.588 122.028 120.400 0.066 0.000 2.383 405 D HA -0.002 4.638 4.640 -0.000 0.000 0.252 405 D C -0.318 176.064 176.300 0.137 0.000 1.166 405 D CA 0.175 54.229 54.000 0.090 0.000 0.879 405 D CB 0.298 41.130 40.800 0.052 0.000 1.164 405 D HN 0.302 nan 8.370 nan 0.000 0.462 406 F N 4.410 124.374 119.950 0.024 0.000 2.600 406 F HA 0.151 4.678 4.527 -0.000 0.000 0.345 406 F C 0.288 176.113 175.800 0.040 0.000 1.271 406 F CA -0.028 57.995 58.000 0.040 0.000 1.138 406 F CB -0.220 38.809 39.000 0.049 0.000 1.449 406 F HN 0.101 nan 8.300 nan 0.000 0.645 407 R N 2.846 123.189 120.500 -0.262 0.000 2.855 407 R HA 0.159 4.499 4.340 -0.000 0.000 0.266 407 R C 0.993 177.142 176.300 -0.252 0.000 1.034 407 R CA -0.756 55.182 56.100 -0.271 0.000 0.944 407 R CB 1.650 31.888 30.300 -0.103 0.000 1.219 407 R HN 0.533 nan 8.270 nan 0.000 0.474 408 E N 1.141 121.227 120.200 -0.189 0.000 2.051 408 E HA -0.238 4.111 4.350 -0.000 0.000 0.192 408 E C 0.834 177.406 176.600 -0.046 0.000 0.991 408 E CA 2.232 58.567 56.400 -0.108 0.000 0.799 408 E CB 0.081 29.737 29.700 -0.073 0.000 0.748 408 E HN 0.635 nan 8.360 nan 0.000 0.449 409 D N 0.120 120.497 120.400 -0.038 0.000 2.144 409 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 409 D C 2.034 178.335 176.300 0.001 0.000 0.984 409 D CA 1.938 55.931 54.000 -0.011 0.000 0.834 409 D CB -0.776 40.018 40.800 -0.011 0.000 0.955 409 D HN 0.384 nan 8.370 nan 0.000 0.465 410 T N -0.076 114.472 114.554 -0.010 0.000 2.777 410 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 410 T C 2.269 176.983 174.700 0.023 0.000 1.040 410 T CA 0.515 62.618 62.100 0.004 0.000 1.141 410 T CB -0.384 68.485 68.868 0.001 0.000 0.868 410 T HN 0.045 nan 8.240 nan 0.000 0.444 411 I N 2.601 123.187 120.570 0.026 0.000 2.286 411 I HA -0.077 4.093 4.170 -0.000 0.000 0.248 411 I C 3.178 179.387 176.117 0.153 0.000 1.115 411 I CA 1.299 62.658 61.300 0.100 0.000 1.392 411 I CB -1.770 36.304 38.000 0.124 0.000 1.065 411 I HN 0.372 nan 8.210 nan 0.000 0.418 412 A N 1.145 124.019 122.820 0.091 0.000 1.908 412 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 412 A C 2.550 180.186 177.584 0.087 0.000 1.181 412 A CA 2.119 54.205 52.037 0.081 0.000 0.627 412 A CB -0.709 18.316 19.000 0.042 0.000 0.818 412 A HN 0.435 nan 8.150 nan 0.000 0.445 413 A N -0.647 122.217 122.820 0.073 0.000 2.014 413 A HA 0.313 4.633 4.320 -0.000 0.000 0.218 413 A C 2.305 179.948 177.584 0.099 0.000 1.163 413 A CA 1.587 53.664 52.037 0.067 0.000 0.652 413 A CB -0.658 18.368 19.000 0.043 0.000 0.808 413 A HN 1.023 nan 8.150 nan 0.000 0.449 414 A N -0.426 122.479 122.820 0.142 0.000 2.119 414 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 414 A C 1.961 179.801 177.584 0.426 0.000 1.152 414 A CA 0.664 52.829 52.037 0.213 0.000 0.708 414 A CB -0.462 18.581 19.000 0.073 0.000 0.805 414 A HN 0.455 nan 8.150 nan 0.000 0.460 415 L N -0.268 121.151 121.223 0.327 0.000 2.013 415 L HA -0.160 4.179 4.340 -0.000 0.000 0.212 415 L C -0.481 176.436 176.870 0.078 0.000 1.073 415 L CA 1.691 56.642 54.840 0.185 0.000 0.753 415 L CB -1.497 40.614 42.059 0.086 0.000 0.890 415 L HN 0.231 nan 8.230 nan 0.000 0.432 416 P HA -0.168 nan 4.420 nan 0.000 0.219 416 P C 1.792 179.124 177.300 0.053 0.000 1.146 416 P CA 1.204 64.330 63.100 0.043 0.000 0.808 416 P CB 0.023 31.749 31.700 0.043 0.000 0.779 417 L N -1.687 119.608 121.223 0.119 0.000 2.265 417 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 417 L C 2.306 179.230 176.870 0.090 0.000 1.117 417 L CA 1.066 55.985 54.840 0.132 0.000 0.782 417 L CB -0.824 41.371 42.059 0.226 0.000 0.914 417 L HN -0.021 nan 8.230 nan 0.000 0.441 418 L N -0.681 120.559 121.223 0.028 0.000 2.131 418 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 418 L C 2.628 179.497 176.870 -0.002 0.000 1.092 418 L CA 0.968 55.782 54.840 -0.043 0.000 0.759 418 L CB -0.507 41.403 42.059 -0.249 0.000 0.903 418 L HN 0.261 nan 8.230 nan 0.000 0.435 419 A N -1.120 121.689 122.820 -0.018 0.000 2.168 419 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 419 A C 2.087 179.662 177.584 -0.015 0.000 1.152 419 A CA 1.007 53.036 52.037 -0.012 0.000 0.716 419 A CB -0.197 18.793 19.000 -0.017 0.000 0.794 419 A HN 0.509 nan 8.150 nan 0.000 0.465 420 Q N -1.096 118.690 119.800 -0.024 0.000 2.391 420 Q HA -0.027 4.312 4.340 -0.000 0.000 0.211 420 Q C 0.665 176.598 176.000 -0.112 0.000 0.908 420 Q CA 0.593 56.370 55.803 -0.044 0.000 0.920 420 Q CB 0.218 28.944 28.738 -0.020 0.000 1.056 420 Q HN 0.502 nan 8.270 nan 0.000 0.523 421 D N -0.416 119.873 120.400 -0.185 0.000 2.249 421 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 421 D C -0.338 175.469 176.300 -0.823 0.000 0.962 421 D CA 0.868 54.567 54.000 -0.501 0.000 0.860 421 D CB 0.431 40.878 40.800 -0.588 0.000 0.955 421 D HN 0.015 nan 8.370 nan 0.000 0.505 422 F N -0.663 119.239 119.950 -0.080 0.000 2.578 422 F HA 0.336 4.863 4.527 -0.000 0.000 0.311 422 F C -0.114 175.633 175.800 -0.089 0.000 1.094 422 F CA -0.935 57.008 58.000 -0.096 0.000 0.923 422 F CB 2.128 41.028 39.000 -0.168 0.000 1.230 422 F HN -0.512 nan 8.300 nan 0.000 0.450 423 T N 2.986 117.607 114.554 0.111 0.000 3.154 423 T HA 0.381 4.731 4.350 -0.000 0.000 0.381 423 T C -2.505 172.214 174.700 0.031 0.000 1.368 423 T CA -1.319 60.807 62.100 0.044 0.000 1.155 423 T CB 0.322 69.199 68.868 0.015 0.000 1.120 423 T HN 0.126 nan 8.240 nan 0.000 0.570 424 P HA 0.319 nan 4.420 nan 0.000 0.270 424 P C -0.370 176.913 177.300 -0.028 0.000 1.223 424 P CA -0.750 62.331 63.100 -0.032 0.000 0.785 424 P CB 0.588 32.242 31.700 -0.077 0.000 0.923 425 L N 0.461 121.663 121.223 -0.035 0.000 2.347 425 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 425 L C 0.026 176.881 176.870 -0.025 0.000 1.019 425 L CA -0.235 54.584 54.840 -0.035 0.000 0.806 425 L CB 1.437 43.465 42.059 -0.052 0.000 1.339 425 L HN 0.279 nan 8.230 nan 0.000 0.463 426 S N -0.117 115.569 115.700 -0.024 0.000 2.513 426 S HA 0.749 5.219 4.470 -0.000 0.000 0.299 426 S C -1.457 173.130 174.600 -0.021 0.000 1.087 426 S CA -0.665 57.525 58.200 -0.016 0.000 1.012 426 S CB 1.715 64.907 63.200 -0.013 0.000 1.044 426 S HN 0.679 nan 8.310 nan 0.000 0.485 427 D N 0.808 121.198 120.400 -0.017 0.000 2.895 427 D HA 0.199 4.839 4.640 -0.000 0.000 0.320 427 D C 1.115 177.403 176.300 -0.020 0.000 1.249 427 D CA -0.731 53.258 54.000 -0.019 0.000 0.997 427 D CB -0.379 40.411 40.800 -0.018 0.000 1.430 427 D HN 0.406 nan 8.370 nan 0.000 0.558 428 M N -0.485 119.103 119.600 -0.020 0.000 2.374 428 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 428 M C 1.206 177.485 176.300 -0.035 0.000 1.067 428 M CA 1.282 56.567 55.300 -0.026 0.000 1.103 428 M CB -1.029 31.560 32.600 -0.019 0.000 1.402 428 M HN 0.355 nan 8.290 nan 0.000 0.444 429 R N 1.246 121.730 120.500 -0.028 0.000 2.075 429 R HA 0.418 4.758 4.340 -0.000 0.000 0.226 429 R C 0.649 176.921 176.300 -0.046 0.000 1.114 429 R CA 1.073 57.154 56.100 -0.032 0.000 0.972 429 R CB -0.014 30.279 30.300 -0.013 0.000 0.869 429 R HN 0.528 nan 8.270 nan 0.000 0.437 430 A N 0.340 123.147 122.820 -0.021 0.000 2.605 430 A HA 0.400 4.720 4.320 -0.000 0.000 0.294 430 A C -0.645 176.951 177.584 0.020 0.000 1.062 430 A CA -0.789 51.245 52.037 -0.004 0.000 0.682 430 A CB 1.271 20.369 19.000 0.164 0.000 1.278 430 A HN 0.168 nan 8.150 nan 0.000 0.410 431 S N 0.679 116.396 115.700 0.028 0.000 2.632 431 S HA 0.579 5.049 4.470 -0.000 0.000 0.267 431 S C 1.326 175.964 174.600 0.064 0.000 1.276 431 S CA 0.126 58.346 58.200 0.034 0.000 0.998 431 S CB 1.348 64.561 63.200 0.022 0.000 0.953 431 S HN 2.093 nan 8.310 nan 0.000 0.547 432 A N 1.701 124.536 122.820 0.025 0.000 1.902 432 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 432 A C 2.411 179.998 177.584 0.005 0.000 1.181 432 A CA 1.723 53.763 52.037 0.005 0.000 0.623 432 A CB -1.727 17.267 19.000 -0.009 0.000 0.818 432 A HN 1.366 nan 8.150 nan 0.000 0.443 433 A N -1.353 121.480 122.820 0.022 0.000 1.908 433 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 433 A C 2.166 179.771 177.584 0.035 0.000 1.181 433 A CA 1.849 53.898 52.037 0.020 0.000 0.627 433 A CB -0.879 18.138 19.000 0.029 0.000 0.818 433 A HN 0.762 nan 8.150 nan 0.000 0.445 434 Y N 0.343 120.613 120.300 -0.050 0.000 2.181 434 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 434 Y C 2.516 178.376 175.900 -0.067 0.000 1.146 434 Y CA 2.025 60.094 58.100 -0.052 0.000 1.164 434 Y CB -0.314 38.118 38.460 -0.047 0.000 0.982 434 Y HN 0.262 nan 8.280 nan 0.000 0.515 435 R N -1.001 119.448 120.500 -0.085 0.000 2.073 435 R HA -0.208 4.132 4.340 -0.000 0.000 0.234 435 R C 2.256 178.397 176.300 -0.265 0.000 1.134 435 R CA 1.843 57.828 56.100 -0.193 0.000 0.952 435 R CB -0.439 29.801 30.300 -0.099 0.000 0.850 435 R HN 0.355 nan 8.270 nan 0.000 0.433 436 M N 1.129 120.611 119.600 -0.196 0.000 2.067 436 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 436 M C 1.839 178.007 176.300 -0.220 0.000 1.069 436 M CA 1.665 56.843 55.300 -0.203 0.000 1.117 436 M CB -0.619 31.910 32.600 -0.119 0.000 1.334 436 M HN 0.080 nan 8.290 nan 0.000 0.407 437 N N -0.156 118.429 118.700 -0.191 0.000 2.149 437 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 437 N C 1.554 176.921 175.510 -0.239 0.000 1.019 437 N CA 1.711 54.653 53.050 -0.179 0.000 0.857 437 N CB -0.053 38.356 38.487 -0.130 0.000 0.997 437 N HN 0.467 nan 8.380 nan 0.000 0.426 438 A N 0.855 123.452 122.820 -0.371 0.000 1.902 438 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 438 A C 2.400 179.858 177.584 -0.210 0.000 1.181 438 A CA 1.750 53.560 52.037 -0.377 0.000 0.623 438 A CB -0.834 17.810 19.000 -0.593 0.000 0.818 438 A HN 0.451 nan 8.150 nan 0.000 0.443 439 A N -0.697 121.969 122.820 -0.257 0.000 1.933 439 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 439 A C 2.092 179.593 177.584 -0.138 0.000 1.175 439 A CA 1.652 53.539 52.037 -0.250 0.000 0.628 439 A CB -0.493 18.021 19.000 -0.810 0.000 0.814 439 A HN 0.658 nan 8.150 nan 0.000 0.444 440 Q N -0.824 118.859 119.800 -0.195 0.000 2.245 440 Q HA 0.084 4.424 4.340 -0.000 0.000 0.201 440 Q C 2.288 178.256 176.000 -0.053 0.000 0.955 440 Q CA 0.920 56.636 55.803 -0.146 0.000 0.870 440 Q CB -0.282 28.370 28.738 -0.144 0.000 0.945 440 Q HN 0.675 nan 8.270 nan 0.000 0.461 441 A N 0.666 123.447 122.820 -0.065 0.000 1.969 441 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 441 A C 1.978 179.554 177.584 -0.012 0.000 1.169 441 A CA 1.059 53.070 52.037 -0.045 0.000 0.635 441 A CB -0.355 18.595 19.000 -0.083 0.000 0.810 441 A HN 0.280 nan 8.150 nan 0.000 0.445 442 M N -0.596 119.023 119.600 0.031 0.000 2.296 442 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 442 M C 2.407 178.852 176.300 0.243 0.000 1.064 442 M CA 1.039 56.408 55.300 0.115 0.000 1.109 442 M CB -0.290 32.477 32.600 0.277 0.000 1.396 442 M HN 0.498 nan 8.290 nan 0.000 0.430 443 A N 0.790 123.736 122.820 0.210 0.000 1.855 443 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 443 A C 2.051 179.806 177.584 0.285 0.000 1.191 443 A CA 1.310 53.522 52.037 0.292 0.000 0.613 443 A CB -0.890 18.268 19.000 0.263 0.000 0.829 443 A HN 0.429 nan 8.150 nan 0.000 0.442 444 L N -0.744 120.580 121.223 0.167 0.000 2.042 444 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 444 L C 2.776 179.706 176.870 0.100 0.000 1.076 444 L CA 1.849 56.754 54.840 0.108 0.000 0.749 444 L CB -0.508 41.581 42.059 0.049 0.000 0.893 444 L HN 0.509 nan 8.230 nan 0.000 0.432 445 R N -0.546 119.998 120.500 0.073 0.000 2.105 445 R HA -0.260 4.080 4.340 -0.000 0.000 0.239 445 R C 2.430 178.823 176.300 0.155 0.000 1.135 445 R CA 1.780 57.878 56.100 -0.003 0.000 0.967 445 R CB -0.463 29.678 30.300 -0.265 0.000 0.861 445 R HN 0.335 nan 8.270 nan 0.000 0.442 446 Y N 0.612 121.047 120.300 0.225 0.000 2.242 446 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 446 Y C 1.901 177.986 175.900 0.309 0.000 1.137 446 Y CA 1.501 59.818 58.100 0.361 0.000 1.181 446 Y CB 0.068 38.770 38.460 0.402 0.000 0.989 446 Y HN -0.112 nan 8.280 nan 0.000 0.527 447 V N 0.727 120.811 119.914 0.283 0.000 2.270 447 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 447 V C 2.316 178.401 176.094 -0.016 0.000 1.043 447 V CA 2.290 64.598 62.300 0.012 0.000 1.014 447 V CB -0.716 30.983 31.823 -0.206 0.000 0.645 447 V HN 0.297 nan 8.190 nan 0.000 0.447 448 R N -0.025 120.477 120.500 0.004 0.000 2.081 448 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 448 R C 2.410 178.714 176.300 0.008 0.000 1.131 448 R CA 1.748 57.845 56.100 -0.005 0.000 0.960 448 R CB -0.358 29.940 30.300 -0.004 0.000 0.856 448 R HN 0.638 nan 8.270 nan 0.000 0.436 449 E N 1.031 121.244 120.200 0.022 0.000 2.072 449 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 449 E C 1.962 178.557 176.600 -0.008 0.000 0.985 449 E CA 0.810 57.222 56.400 0.019 0.000 0.801 449 E CB 0.086 29.827 29.700 0.068 0.000 0.750 449 E HN 0.290 nan 8.360 nan 0.000 0.452 450 L N 0.736 121.940 121.223 -0.031 0.000 2.217 450 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 450 L C 2.535 179.439 176.870 0.057 0.000 1.107 450 L CA 1.170 56.003 54.840 -0.012 0.000 0.783 450 L CB -0.268 41.789 42.059 -0.003 0.000 0.919 450 L HN 0.210 nan 8.230 nan 0.000 0.442 451 S N -0.854 114.880 115.700 0.057 0.000 2.603 451 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 451 S C 1.435 176.047 174.600 0.020 0.000 0.967 451 S CA 0.450 58.675 58.200 0.042 0.000 0.920 451 S CB 0.304 63.511 63.200 0.012 0.000 0.773 451 S HN 0.532 nan 8.310 nan 0.000 0.529 452 G N 0.602 109.410 108.800 0.013 0.000 2.130 452 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 452 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 452 G C -0.278 174.625 174.900 0.004 0.000 0.999 452 G CA 0.140 45.244 45.100 0.007 0.000 0.686 452 G HN 0.698 nan 8.290 nan 0.000 0.515 453 E N 0.275 120.478 120.200 0.003 0.000 2.319 453 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 453 E C 0.778 177.379 176.600 0.002 0.000 1.050 453 E CA -0.191 56.209 56.400 0.001 0.000 0.878 453 E CB 0.907 30.605 29.700 -0.003 0.000 1.066 453 E HN 0.723 nan 8.360 nan 0.000 0.406 454 A N 2.942 125.762 122.820 0.000 0.000 2.404 454 A HA 0.314 4.634 4.320 -0.000 0.000 0.273 454 A C 0.220 177.803 177.584 -0.002 0.000 1.144 454 A CA -0.318 51.719 52.037 0.000 0.000 0.806 454 A CB 0.545 19.546 19.000 0.000 0.000 1.080 454 A HN 0.481 nan 8.150 nan 0.000 0.509 455 V N 2.025 121.937 119.914 -0.003 0.000 3.161 455 V HA 0.224 4.344 4.120 -0.000 0.000 0.228 455 V C 1.278 177.364 176.094 -0.012 0.000 1.415 455 V CA 0.665 62.957 62.300 -0.014 0.000 1.285 455 V CB -0.920 30.885 31.823 -0.029 0.000 1.100 455 V HN 0.997 nan 8.190 nan 0.000 0.478 456 A N 0.866 123.686 122.820 -0.001 0.000 2.454 456 A HA 0.419 4.739 4.320 -0.000 0.000 0.260 456 A C 1.124 178.703 177.584 -0.008 0.000 1.106 456 A CA 0.208 52.246 52.037 0.002 0.000 0.780 456 A CB 0.690 19.696 19.000 0.011 0.000 1.044 456 A HN 0.225 nan 8.150 nan 0.000 0.498 457 V N 3.411 123.325 119.914 0.000 0.000 2.719 457 V HA -0.150 3.970 4.120 -0.000 0.000 0.252 457 V C 1.921 177.955 176.094 -0.100 0.000 1.065 457 V CA 1.412 63.711 62.300 -0.003 0.000 1.086 457 V CB -0.841 31.045 31.823 0.104 0.000 0.700 457 V HN 0.837 nan 8.190 nan 0.000 0.467 458 L N -0.217 120.895 121.223 -0.186 0.000 2.554 458 L HA 0.087 4.427 4.340 -0.000 0.000 0.226 458 L C 1.730 178.517 176.870 -0.138 0.000 1.137 458 L CA 0.817 55.497 54.840 -0.268 0.000 0.863 458 L CB -0.219 41.618 42.059 -0.370 0.000 0.985 458 L HN 0.374 nan 8.230 nan 0.000 0.451 459 E N -0.378 119.774 120.200 -0.081 0.000 2.451 459 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 459 E C -0.381 176.198 176.600 -0.034 0.000 1.027 459 E CA -0.238 56.133 56.400 -0.048 0.000 0.914 459 E CB 0.816 30.500 29.700 -0.027 0.000 1.054 459 E HN 0.110 nan 8.360 nan 0.000 0.461 460 V N 2.076 121.968 119.914 -0.038 0.000 2.439 460 V HA 0.177 4.297 4.120 -0.000 0.000 0.282 460 V C 0.507 176.591 176.094 -0.018 0.000 1.039 460 V CA -0.594 61.694 62.300 -0.021 0.000 0.913 460 V CB 1.344 33.159 31.823 -0.013 0.000 0.983 460 V HN 0.295 nan 8.190 nan 0.000 0.460 461 M N 5.155 124.749 119.600 -0.010 0.000 2.248 461 M HA 0.196 4.676 4.480 -0.000 0.000 0.345 461 M C -1.541 174.758 176.300 -0.002 0.000 1.243 461 M CA -0.843 54.453 55.300 -0.006 0.000 1.090 461 M CB -0.080 32.518 32.600 -0.003 0.000 1.683 461 M HN 0.533 nan 8.290 nan 0.000 0.450 462 P HA 0.000 nan 4.420 nan 0.000 0.216 462 P CA 0.000 63.103 63.100 0.005 0.000 0.800 462 P CB 0.000 31.704 31.700 0.007 0.000 0.726