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 3g3e_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DIKVYADRFT PLTTTDVAAG DATA SEQUENCE LWQPYLSDPN NPQEADWSQQ TFDYLLSHVH SPNAENLGLF LISGYNLFHE DATA SEQUENCE AIPDPSWKDT VLGFRKLTPR ELDMFPDYGY GWFHTSLILE GKNYLQWLTE DATA SEQUENCE RLTERGVKFF QRKVESFEEV AREGADVIVN CTGVWAGALQ RDPLLQPGRG DATA SEQUENCE QIMKVDAPWM KHFILTHDPE RGIYNSPYII PGTQTVTLGG IFQLGNWSEL DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KNARIIGERT GFRPVRPQIR LEREQLRTGP DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEAAKLF GRILEEKKLS 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 R N 2.976 123.493 120.500 0.027 0.000 2.215 2 R HA 0.640 4.979 4.340 -0.001 0.000 0.336 2 R C -1.362 174.948 176.300 0.016 0.000 0.996 2 R CA -0.716 55.394 56.100 0.017 0.000 0.847 2 R CB 1.420 31.719 30.300 -0.002 0.000 1.127 2 R HN 0.477 nan 8.270 nan 0.000 0.465 3 V N 3.889 123.814 119.914 0.018 0.000 2.459 3 V HA 0.313 4.433 4.120 -0.001 0.000 0.295 3 V C -0.017 176.024 176.094 -0.087 0.000 1.029 3 V CA -0.852 61.453 62.300 0.008 0.000 0.874 3 V CB 2.171 34.024 31.823 0.050 0.000 0.985 3 V HN 0.424 nan 8.190 nan 0.000 0.438 4 V N 5.631 125.470 119.914 -0.125 0.000 2.350 4 V HA 0.358 4.477 4.120 -0.001 0.000 0.285 4 V C -0.120 175.871 176.094 -0.171 0.000 1.014 4 V CA -0.570 61.580 62.300 -0.249 0.000 0.831 4 V CB 1.865 33.471 31.823 -0.360 0.000 1.000 4 V HN 0.633 nan 8.190 nan 0.000 0.433 5 V N 6.965 126.772 119.914 -0.178 0.000 2.385 5 V HA 0.388 4.508 4.120 -0.001 0.000 0.269 5 V C 0.119 176.169 176.094 -0.074 0.000 1.043 5 V CA -0.213 62.024 62.300 -0.105 0.000 0.906 5 V CB 1.177 32.933 31.823 -0.113 0.000 0.995 5 V HN 0.664 nan 8.190 nan 0.000 0.467 6 I N 5.096 125.672 120.570 0.009 0.000 2.291 6 I HA 0.710 4.879 4.170 -0.001 0.000 0.290 6 I C 0.739 176.885 176.117 0.048 0.000 1.050 6 I CA 0.194 61.535 61.300 0.067 0.000 1.245 6 I CB 0.911 38.992 38.000 0.134 0.000 1.405 6 I HN 0.852 nan 8.210 nan 0.000 0.478 7 G N 4.327 113.123 108.800 -0.006 0.000 2.801 7 G HA2 0.261 4.220 3.960 -0.001 0.000 0.648 7 G HA3 0.261 4.220 3.960 -0.001 0.000 0.648 7 G C -0.537 174.315 174.900 -0.081 0.000 1.415 7 G CA -0.295 44.784 45.100 -0.034 0.000 0.887 7 G HN 0.791 nan 8.290 nan 0.000 0.627 8 A N 0.947 123.678 122.820 -0.149 0.000 2.616 8 A HA 0.795 5.115 4.320 -0.001 0.000 0.294 8 A C 1.261 178.831 177.584 -0.022 0.000 1.091 8 A CA 1.171 53.146 52.037 -0.103 0.000 0.971 8 A CB -0.036 18.773 19.000 -0.317 0.000 1.222 8 A HN 2.100 nan 8.150 nan 0.000 0.521 9 G N -1.199 107.598 108.800 -0.004 0.000 2.508 9 G HA2 0.346 4.305 3.960 -0.001 0.000 0.278 9 G HA3 0.346 4.305 3.960 -0.001 0.000 0.278 9 G C 1.140 176.051 174.900 0.018 0.000 1.389 9 G CA 0.421 45.539 45.100 0.030 0.000 1.050 9 G HN 0.501 nan 8.290 nan 0.000 0.522 10 V N -0.192 119.729 119.914 0.011 0.000 2.427 10 V HA -0.112 4.008 4.120 -0.001 0.000 0.248 10 V C 2.625 178.722 176.094 0.005 0.000 1.051 10 V CA 1.370 63.667 62.300 -0.005 0.000 1.048 10 V CB -0.555 31.262 31.823 -0.010 0.000 0.666 10 V HN 0.507 nan 8.190 nan 0.000 0.456 11 I N 1.226 121.778 120.570 -0.030 0.000 2.113 11 I HA -0.103 4.066 4.170 -0.001 0.000 0.238 11 I C 2.758 178.875 176.117 0.000 0.000 1.070 11 I CA 1.864 63.133 61.300 -0.053 0.000 1.332 11 I CB -2.226 35.673 38.000 -0.169 0.000 1.044 11 I HN 0.387 nan 8.210 nan 0.000 0.402 12 G N 1.341 110.145 108.800 0.006 0.000 2.545 12 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.217 12 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.217 12 G C 1.806 176.703 174.900 -0.004 0.000 1.218 12 G CA 0.686 45.786 45.100 0.001 0.000 0.787 12 G HN 0.322 nan 8.290 nan 0.000 0.571 13 L N 0.344 121.575 121.223 0.013 0.000 2.079 13 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 13 L C 3.196 180.090 176.870 0.040 0.000 1.081 13 L CA 1.190 56.048 54.840 0.030 0.000 0.752 13 L CB -0.553 41.537 42.059 0.051 0.000 0.896 13 L HN 0.244 nan 8.230 nan 0.000 0.433 14 S N -0.545 115.199 115.700 0.073 0.000 2.354 14 S HA -0.206 4.264 4.470 -0.001 0.000 0.219 14 S C 1.999 176.650 174.600 0.085 0.000 1.035 14 S CA 2.114 60.426 58.200 0.187 0.000 1.037 14 S CB -0.219 63.160 63.200 0.300 0.000 0.956 14 S HN 0.434 nan 8.310 nan 0.000 0.428 15 T N 2.286 116.846 114.554 0.009 0.000 2.720 15 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 15 T C 2.000 176.657 174.700 -0.072 0.000 1.037 15 T CA 1.315 63.374 62.100 -0.068 0.000 1.144 15 T CB -0.627 68.204 68.868 -0.061 0.000 0.864 15 T HN 0.461 nan 8.240 nan 0.000 0.444 16 A N 1.335 124.127 122.820 -0.047 0.000 1.873 16 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 16 A C 2.263 179.840 177.584 -0.011 0.000 1.193 16 A CA 1.688 53.690 52.037 -0.058 0.000 0.629 16 A CB -0.967 17.992 19.000 -0.069 0.000 0.826 16 A HN 0.414 nan 8.150 nan 0.000 0.447 17 L N -0.546 120.695 121.223 0.030 0.000 1.994 17 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 17 L C 2.583 179.514 176.870 0.102 0.000 1.071 17 L CA 2.224 57.111 54.840 0.079 0.000 0.745 17 L CB -1.041 41.099 42.059 0.134 0.000 0.892 17 L HN 0.488 nan 8.230 nan 0.000 0.431 18 C N -0.419 118.903 119.300 0.036 0.000 2.413 18 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 18 C C 2.764 177.724 174.990 -0.051 0.000 1.248 18 C CA 1.170 60.142 59.018 -0.076 0.000 1.742 18 C CB -0.909 26.643 27.740 -0.314 0.000 2.017 18 C HN 0.611 nan 8.230 nan 0.000 0.481 19 I N -0.908 119.620 120.570 -0.070 0.000 2.439 19 I HA -0.163 4.006 4.170 -0.001 0.000 0.251 19 I C 2.649 178.757 176.117 -0.015 0.000 1.139 19 I CA 1.337 62.570 61.300 -0.112 0.000 1.438 19 I CB -0.667 37.081 38.000 -0.421 0.000 1.085 19 I HN 0.527 nan 8.210 nan 0.000 0.427 20 H N 1.301 120.342 119.070 -0.049 0.000 2.363 20 H HA -0.097 4.459 4.556 -0.001 0.000 0.301 20 H C 1.916 177.319 175.328 0.126 0.000 1.074 20 H CA 1.514 57.578 56.048 0.027 0.000 1.354 20 H CB 0.237 29.993 29.762 -0.009 0.000 1.397 20 H HN 0.355 nan 8.280 nan 0.000 0.516 21 E N 0.102 120.459 120.200 0.263 0.000 2.070 21 E HA -0.232 4.118 4.350 -0.001 0.000 0.197 21 E C 2.404 179.058 176.600 0.090 0.000 1.004 21 E CA 1.628 58.174 56.400 0.245 0.000 0.805 21 E CB 0.034 29.843 29.700 0.181 0.000 0.744 21 E HN 0.261 nan 8.360 nan 0.000 0.451 22 R N -0.734 119.698 120.500 -0.112 0.000 2.246 22 R HA -0.049 4.290 4.340 -0.001 0.000 0.199 22 R C 0.811 176.678 176.300 -0.722 0.000 0.984 22 R CA 1.165 57.003 56.100 -0.436 0.000 1.015 22 R CB 0.138 30.089 30.300 -0.582 0.000 0.930 22 R HN 0.186 nan 8.270 nan 0.000 0.475 23 Y N -1.604 118.657 120.300 -0.066 0.000 2.432 23 Y HA 0.166 4.715 4.550 -0.001 0.000 0.252 23 Y C 1.412 177.238 175.900 -0.124 0.000 1.097 23 Y CA 0.055 58.124 58.100 -0.053 0.000 1.250 23 Y CB -0.029 38.482 38.460 0.085 0.000 1.245 23 Y HN 0.333 nan 8.280 nan 0.000 0.522 24 H N -0.964 118.021 119.070 -0.142 0.000 2.456 24 H HA -0.107 4.448 4.556 -0.001 0.000 0.296 24 H C 1.985 177.258 175.328 -0.092 0.000 1.079 24 H CA 1.607 57.504 56.048 -0.252 0.000 1.322 24 H CB -0.425 28.936 29.762 -0.667 0.000 1.388 24 H HN 0.120 nan 8.280 nan 0.000 0.538 25 S N 0.281 115.511 115.700 -0.784 0.000 2.527 25 S HA -0.026 4.443 4.470 -0.001 0.000 0.222 25 S C 1.659 176.155 174.600 -0.174 0.000 0.985 25 S CA 0.405 58.308 58.200 -0.496 0.000 0.921 25 S CB -0.204 62.683 63.200 -0.521 0.000 0.772 25 S HN 0.518 nan 8.310 nan 0.000 0.529 26 V N -2.300 117.555 119.914 -0.098 0.000 3.477 26 V HA 0.550 4.670 4.120 -0.001 0.000 0.297 26 V C 0.034 176.156 176.094 0.045 0.000 1.433 26 V CA -0.456 61.844 62.300 -0.001 0.000 1.052 26 V CB -0.290 31.559 31.823 0.043 0.000 0.895 26 V HN 0.364 nan 8.190 nan 0.000 0.438 27 L N 1.242 122.497 121.223 0.054 0.000 2.322 27 L HA 0.481 4.821 4.340 -0.001 0.000 0.281 27 L C 1.190 178.088 176.870 0.046 0.000 1.014 27 L CA -0.517 54.361 54.840 0.064 0.000 0.815 27 L CB 2.260 44.383 42.059 0.107 0.000 1.247 27 L HN 0.179 nan 8.230 nan 0.000 0.421 28 Q N 3.570 123.390 119.800 0.034 0.000 1.706 28 Q HA -0.134 4.206 4.340 -0.001 0.000 0.379 28 Q C -1.821 174.204 176.000 0.041 0.000 1.032 28 Q CA 1.340 57.160 55.803 0.030 0.000 0.883 28 Q CB -1.377 27.373 28.738 0.020 0.000 0.968 28 Q HN 0.442 nan 8.270 nan 0.000 0.403 29 P HA 0.268 nan 4.420 nan 0.000 0.304 29 P C -1.596 175.742 177.300 0.063 0.000 1.365 29 P CA -0.542 62.590 63.100 0.054 0.000 0.935 29 P CB 1.303 33.031 31.700 0.048 0.000 1.091 30 L N 3.266 124.534 121.223 0.076 0.000 2.272 30 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 30 L C -0.564 176.361 176.870 0.092 0.000 1.045 30 L CA -0.089 54.803 54.840 0.087 0.000 0.842 30 L CB 0.015 42.119 42.059 0.076 0.000 1.224 30 L HN 0.225 nan 8.230 nan 0.000 0.430 31 D N 5.842 126.289 120.400 0.078 0.000 2.359 31 D HA 0.337 4.976 4.640 -0.001 0.000 0.230 31 D C -0.709 175.622 176.300 0.052 0.000 1.118 31 D CA -0.042 54.000 54.000 0.070 0.000 0.844 31 D CB 0.606 41.438 40.800 0.053 0.000 1.059 31 D HN 0.505 nan 8.370 nan 0.000 0.493 32 I N 3.537 124.142 120.570 0.059 0.000 2.406 32 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 32 I C 0.102 176.217 176.117 -0.004 0.000 0.999 32 I CA -0.798 60.508 61.300 0.009 0.000 1.124 32 I CB 1.591 39.600 38.000 0.015 0.000 1.289 32 I HN 0.020 nan 8.210 nan 0.000 0.441 33 K N 5.336 125.697 120.400 -0.065 0.000 2.371 33 K HA 0.679 4.998 4.320 -0.001 0.000 0.251 33 K C -1.250 175.239 176.600 -0.184 0.000 0.934 33 K CA -0.841 55.426 56.287 -0.034 0.000 0.798 33 K CB 3.152 35.660 32.500 0.014 0.000 1.204 33 K HN 0.228 nan 8.250 nan 0.000 0.427 34 V N 3.490 123.305 119.914 -0.166 0.000 2.370 34 V HA 0.263 4.383 4.120 -0.001 0.000 0.283 34 V C -1.069 175.173 176.094 0.246 0.000 1.023 34 V CA -0.762 61.417 62.300 -0.203 0.000 0.857 34 V CB 0.256 31.695 31.823 -0.641 0.000 0.985 34 V HN 0.558 nan 8.190 nan 0.000 0.443 35 Y N 3.212 123.555 120.300 0.072 0.000 2.331 35 Y HA 0.806 5.355 4.550 -0.001 0.000 0.338 35 Y C 0.380 176.289 175.900 0.014 0.000 0.976 35 Y CA -1.460 56.720 58.100 0.134 0.000 1.137 35 Y CB 1.714 40.222 38.460 0.080 0.000 1.172 35 Y HN 0.722 nan 8.280 nan 0.000 0.478 36 A N 2.499 125.403 122.820 0.139 0.000 2.520 36 A HA 0.368 4.687 4.320 -0.001 0.000 0.298 36 A C 0.488 177.964 177.584 -0.180 0.000 1.051 36 A CA -0.475 51.417 52.037 -0.241 0.000 0.690 36 A CB 1.210 19.720 19.000 -0.817 0.000 1.281 36 A HN 0.710 nan 8.150 nan 0.000 0.402 37 D N 1.101 121.387 120.400 -0.190 0.000 2.249 37 D HA -0.011 4.629 4.640 -0.001 0.000 0.205 37 D C 0.060 176.297 176.300 -0.105 0.000 0.962 37 D CA 0.634 54.565 54.000 -0.115 0.000 0.860 37 D CB 0.339 41.052 40.800 -0.144 0.000 0.955 37 D HN 0.512 nan 8.370 nan 0.000 0.505 38 R N -0.128 120.234 120.500 -0.231 0.000 2.599 38 R HA 0.463 4.802 4.340 -0.001 0.000 0.295 38 R C -1.074 175.068 176.300 -0.264 0.000 0.963 38 R CA -0.636 55.383 56.100 -0.135 0.000 0.883 38 R CB 1.592 31.819 30.300 -0.122 0.000 1.171 38 R HN -0.028 nan 8.270 nan 0.000 0.450 39 F N -0.336 119.630 119.950 0.028 0.000 2.557 39 F HA 0.282 4.809 4.527 -0.001 0.000 0.336 39 F C 1.817 177.639 175.800 0.036 0.000 1.058 39 F CA -0.423 57.608 58.000 0.051 0.000 0.988 39 F CB 1.187 40.219 39.000 0.054 0.000 1.275 39 F HN 0.542 nan 8.300 nan 0.000 0.488 40 T N 1.105 115.807 114.554 0.247 0.000 1.881 40 T HA -0.286 4.064 4.350 -0.001 0.000 0.144 40 T C -1.044 173.716 174.700 0.101 0.000 1.872 40 T CA 2.445 64.627 62.100 0.137 0.000 0.930 40 T CB -2.038 66.894 68.868 0.105 0.000 0.811 40 T HN 0.473 nan 8.240 nan 0.000 0.402 41 P HA -0.090 nan 4.420 nan 0.000 0.219 41 P C 1.184 178.522 177.300 0.063 0.000 1.151 41 P CA 1.366 64.504 63.100 0.064 0.000 0.850 41 P CB -0.412 31.319 31.700 0.052 0.000 0.784 42 L N -1.854 119.413 121.223 0.072 0.000 2.653 42 L HA 0.189 4.528 4.340 -0.001 0.000 0.231 42 L C 1.062 177.973 176.870 0.070 0.000 1.153 42 L CA -0.167 54.711 54.840 0.063 0.000 0.933 42 L CB -0.895 41.196 42.059 0.054 0.000 1.175 42 L HN 0.028 nan 8.230 nan 0.000 0.473 43 T N -5.160 109.441 114.554 0.079 0.000 2.927 43 T HA 0.195 4.544 4.350 -0.001 0.000 0.281 43 T C 1.202 175.974 174.700 0.120 0.000 0.998 43 T CA -0.360 61.804 62.100 0.107 0.000 1.019 43 T CB 1.760 70.678 68.868 0.084 0.000 1.061 43 T HN -0.031 nan 8.240 nan 0.000 0.518 44 T N 1.374 116.033 114.554 0.174 0.000 2.803 44 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 44 T C 2.007 176.738 174.700 0.053 0.000 1.052 44 T CA 2.024 64.188 62.100 0.108 0.000 1.136 44 T CB -0.760 68.179 68.868 0.118 0.000 0.864 44 T HN 0.807 nan 8.240 nan 0.000 0.467 45 T N 1.806 116.400 114.554 0.066 0.000 2.915 45 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 45 T C 1.504 176.234 174.700 0.050 0.000 1.071 45 T CA 0.906 63.035 62.100 0.048 0.000 1.132 45 T CB -0.235 68.666 68.868 0.055 0.000 0.878 45 T HN 0.459 nan 8.240 nan 0.000 0.479 46 D N 0.594 121.028 120.400 0.057 0.000 2.355 46 D HA 0.051 4.690 4.640 -0.001 0.000 0.218 46 D C 1.716 178.041 176.300 0.042 0.000 1.004 46 D CA 0.385 54.418 54.000 0.055 0.000 0.880 46 D CB 0.359 41.195 40.800 0.060 0.000 0.911 46 D HN 0.267 nan 8.370 nan 0.000 0.528 47 V N 1.091 121.022 119.914 0.029 0.000 3.174 47 V HA 0.079 4.199 4.120 -0.001 0.000 0.254 47 V C 1.204 177.308 176.094 0.016 0.000 1.120 47 V CA 0.186 62.495 62.300 0.016 0.000 1.114 47 V CB -0.010 31.806 31.823 -0.013 0.000 0.756 47 V HN 0.081 nan 8.190 nan 0.000 0.467 48 A N 0.099 122.925 122.820 0.010 0.000 2.445 48 A HA 0.551 4.870 4.320 -0.001 0.000 0.242 48 A C 1.588 179.176 177.584 0.006 0.000 1.075 48 A CA 0.578 52.612 52.037 -0.006 0.000 0.777 48 A CB 0.494 19.484 19.000 -0.016 0.000 1.013 48 A HN 0.432 nan 8.150 nan 0.000 0.493 49 A N 1.446 124.263 122.820 -0.006 0.000 1.872 49 A HA 0.402 4.721 4.320 -0.001 0.000 0.214 49 A C 1.791 179.354 177.584 -0.034 0.000 1.187 49 A CA 1.669 53.707 52.037 0.001 0.000 0.614 49 A CB -0.735 18.263 19.000 -0.002 0.000 0.826 49 A HN 2.641 nan 8.150 nan 0.000 0.442 50 G N -2.357 106.401 108.800 -0.071 0.000 2.143 50 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.175 50 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.175 50 G C -0.109 174.718 174.900 -0.122 0.000 1.004 50 G CA 0.035 45.084 45.100 -0.086 0.000 0.671 50 G HN 0.841 nan 8.290 nan 0.000 0.512 51 L N 0.740 121.875 121.223 -0.147 0.000 2.367 51 L HA 0.673 5.012 4.340 -0.001 0.000 0.275 51 L C 0.481 177.290 176.870 -0.102 0.000 1.129 51 L CA -1.400 53.330 54.840 -0.183 0.000 0.839 51 L CB 0.370 42.239 42.059 -0.315 0.000 1.133 51 L HN 0.232 nan 8.230 nan 0.000 0.453 52 W N 7.164 128.351 121.300 -0.190 0.000 2.485 52 W HA 0.409 5.069 4.660 -0.001 0.000 0.315 52 W C -0.317 176.087 176.519 -0.192 0.000 1.304 52 W CA -0.036 57.245 57.345 -0.106 0.000 1.345 52 W CB 0.082 29.543 29.460 0.002 0.000 1.368 52 W HN 0.641 nan 8.180 nan 0.000 0.497 53 Q N 7.536 126.933 119.800 -0.671 0.000 2.380 53 Q HA 0.269 4.609 4.340 -0.001 0.000 0.245 53 Q C -2.587 172.910 176.000 -0.838 0.000 0.893 53 Q CA -1.596 53.666 55.803 -0.903 0.000 0.922 53 Q CB 1.959 30.434 28.738 -0.439 0.000 1.432 53 Q HN 0.162 nan 8.270 nan 0.000 0.434 54 P HA 0.131 nan 4.420 nan 0.000 0.275 54 P C -0.948 176.325 177.300 -0.044 0.000 1.266 54 P CA -0.315 62.434 63.100 -0.585 0.000 0.793 54 P CB 0.365 31.714 31.700 -0.585 0.000 1.074 55 Y N -0.257 119.927 120.300 -0.194 0.000 2.757 55 Y HA -0.061 4.488 4.550 -0.001 0.000 0.344 55 Y C 1.985 178.013 175.900 0.214 0.000 1.263 55 Y CA 0.034 58.119 58.100 -0.026 0.000 1.493 55 Y CB -0.737 37.655 38.460 -0.113 0.000 1.342 55 Y HN 0.239 nan 8.280 nan 0.000 0.627 56 L N 0.834 122.268 121.223 0.352 0.000 2.056 56 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 56 L C 1.024 177.966 176.870 0.119 0.000 1.078 56 L CA 1.333 56.364 54.840 0.319 0.000 0.749 56 L CB -0.548 41.662 42.059 0.253 0.000 0.901 56 L HN 0.556 nan 8.230 nan 0.000 0.433 57 S N -1.461 114.301 115.700 0.104 0.000 2.593 57 S HA 0.281 4.750 4.470 -0.001 0.000 0.297 57 S C -0.597 174.022 174.600 0.032 0.000 1.112 57 S CA -1.089 57.128 58.200 0.028 0.000 1.043 57 S CB 1.466 64.676 63.200 0.016 0.000 1.054 57 S HN 0.011 nan 8.310 nan 0.000 0.516 58 D N 3.840 124.230 120.400 -0.017 0.000 2.426 58 D HA 0.220 4.860 4.640 -0.001 0.000 0.261 58 D C -1.094 175.195 176.300 -0.018 0.000 1.245 58 D CA -0.552 53.430 54.000 -0.031 0.000 0.917 58 D CB -0.200 40.569 40.800 -0.052 0.000 1.123 58 D HN 0.465 nan 8.370 nan 0.000 0.508 59 P HA 0.082 nan 4.420 nan 0.000 0.306 59 P C 0.727 178.007 177.300 -0.033 0.000 1.301 59 P CA -0.490 62.595 63.100 -0.025 0.000 0.744 59 P CB 1.091 32.738 31.700 -0.088 0.000 1.400 60 N N -0.912 117.771 118.700 -0.028 0.000 2.148 60 N HA -0.073 4.666 4.740 -0.001 0.000 0.186 60 N C 0.604 176.079 175.510 -0.058 0.000 1.031 60 N CA 0.974 54.008 53.050 -0.027 0.000 0.848 60 N CB -0.603 37.879 38.487 -0.007 0.000 1.005 60 N HN 0.382 nan 8.380 nan 0.000 0.427 61 N N 1.752 120.402 118.700 -0.084 0.000 2.426 61 N HA 0.168 4.907 4.740 -0.001 0.000 0.257 61 N C -2.106 173.290 175.510 -0.190 0.000 1.002 61 N CA -1.908 51.058 53.050 -0.140 0.000 0.942 61 N CB 1.617 40.007 38.487 -0.161 0.000 1.112 61 N HN 0.051 nan 8.380 nan 0.000 0.499 62 P HA -0.003 nan 4.420 nan 0.000 0.249 62 P C 0.639 177.773 177.300 -0.276 0.000 1.229 62 P CA 0.461 63.451 63.100 -0.184 0.000 0.788 62 P CB 0.488 32.109 31.700 -0.131 0.000 1.072 63 Q N 0.565 120.115 119.800 -0.415 0.000 2.378 63 Q HA -0.082 4.258 4.340 -0.001 0.000 0.205 63 Q C 1.834 177.183 176.000 -1.085 0.000 0.954 63 Q CA 0.915 56.284 55.803 -0.723 0.000 0.901 63 Q CB -0.069 28.159 28.738 -0.851 0.000 0.981 63 Q HN 0.290 nan 8.270 nan 0.000 0.483 64 E N -0.378 119.418 120.200 -0.674 0.000 2.152 64 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 64 E C 1.807 178.325 176.600 -0.136 0.000 0.983 64 E CA 0.697 56.896 56.400 -0.335 0.000 0.818 64 E CB 0.016 29.623 29.700 -0.155 0.000 0.758 64 E HN 0.423 nan 8.360 nan 0.000 0.467 65 A N 1.663 124.385 122.820 -0.162 0.000 1.972 65 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 65 A C 1.600 179.195 177.584 0.019 0.000 1.169 65 A CA 1.565 53.576 52.037 -0.042 0.000 0.635 65 A CB -0.180 18.791 19.000 -0.048 0.000 0.810 65 A HN 0.084 nan 8.150 nan 0.000 0.446 66 D N -1.245 119.105 120.400 -0.083 0.000 2.137 66 D HA -0.108 4.532 4.640 -0.001 0.000 0.202 66 D C 1.706 178.110 176.300 0.173 0.000 0.970 66 D CA 0.727 54.724 54.000 -0.006 0.000 0.837 66 D CB -0.318 40.420 40.800 -0.104 0.000 0.981 66 D HN 0.646 nan 8.370 nan 0.000 0.475 67 W N 1.619 122.972 121.300 0.089 0.000 2.388 67 W HA -0.002 4.657 4.660 -0.001 0.000 0.294 67 W C 2.473 179.103 176.519 0.184 0.000 1.212 67 W CA 0.341 57.752 57.345 0.110 0.000 1.271 67 W CB -1.281 28.233 29.460 0.089 0.000 1.126 67 W HN -0.070 nan 8.180 nan 0.000 0.535 68 S N -0.332 115.619 115.700 0.419 0.000 2.383 68 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 68 S C 1.778 176.773 174.600 0.659 0.000 1.026 68 S CA 1.340 59.819 58.200 0.466 0.000 0.981 68 S CB -0.383 62.961 63.200 0.241 0.000 0.818 68 S HN 0.355 nan 8.310 nan 0.000 0.472 69 Q N 0.865 120.933 119.800 0.447 0.000 2.137 69 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 69 Q C 2.007 178.185 176.000 0.296 0.000 0.960 69 Q CA 0.939 56.943 55.803 0.336 0.000 0.847 69 Q CB -0.093 28.762 28.738 0.196 0.000 0.915 69 Q HN 0.587 nan 8.270 nan 0.000 0.448 70 Q N -0.621 119.364 119.800 0.308 0.000 2.170 70 Q HA -0.120 4.219 4.340 -0.001 0.000 0.203 70 Q C 1.837 178.059 176.000 0.369 0.000 0.976 70 Q CA 1.884 57.872 55.803 0.309 0.000 0.858 70 Q CB 0.134 29.054 28.738 0.303 0.000 0.907 70 Q HN 0.361 nan 8.270 nan 0.000 0.433 71 T N 0.197 114.982 114.554 0.385 0.000 2.809 71 T HA -0.092 4.258 4.350 -0.001 0.000 0.260 71 T C 1.311 176.118 174.700 0.177 0.000 1.039 71 T CA 0.689 62.992 62.100 0.337 0.000 1.141 71 T CB -0.363 68.701 68.868 0.327 0.000 0.869 71 T HN 0.232 nan 8.240 nan 0.000 0.437 72 F N 2.616 122.546 119.950 -0.033 0.000 2.065 72 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 72 F C 2.002 177.641 175.800 -0.268 0.000 1.112 72 F CA 1.644 59.344 58.000 -0.500 0.000 1.212 72 F CB -0.281 38.120 39.000 -0.997 0.000 0.975 72 F HN 0.040 nan 8.300 nan 0.000 0.476 73 D N -0.986 119.498 120.400 0.141 0.000 2.123 73 D HA -0.255 4.385 4.640 -0.001 0.000 0.196 73 D C 1.940 178.256 176.300 0.027 0.000 0.992 73 D CA 1.683 55.751 54.000 0.114 0.000 0.833 73 D CB -0.862 40.034 40.800 0.160 0.000 0.954 73 D HN 0.468 nan 8.370 nan 0.000 0.455 74 Y N 1.231 121.488 120.300 -0.073 0.000 2.181 74 Y HA -0.119 4.430 4.550 -0.001 0.000 0.288 74 Y C 2.075 177.793 175.900 -0.303 0.000 1.146 74 Y CA 1.260 59.255 58.100 -0.175 0.000 1.164 74 Y CB -0.429 37.834 38.460 -0.328 0.000 0.982 74 Y HN -0.077 nan 8.280 nan 0.000 0.515 75 L N -0.430 120.465 121.223 -0.548 0.000 2.072 75 L HA -0.189 4.150 4.340 -0.001 0.000 0.205 75 L C 2.601 179.153 176.870 -0.530 0.000 1.079 75 L CA 0.966 55.395 54.840 -0.686 0.000 0.752 75 L CB -0.601 41.119 42.059 -0.566 0.000 0.906 75 L HN 0.313 nan 8.230 nan 0.000 0.436 76 L N 0.005 120.918 121.223 -0.516 0.000 2.083 76 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 76 L C 2.656 179.380 176.870 -0.244 0.000 1.083 76 L CA 1.859 56.452 54.840 -0.411 0.000 0.752 76 L CB -0.175 41.669 42.059 -0.359 0.000 0.899 76 L HN 0.445 nan 8.230 nan 0.000 0.433 77 S N -2.660 112.935 115.700 -0.176 0.000 2.607 77 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 77 S C 1.259 175.792 174.600 -0.112 0.000 0.969 77 S CA 0.250 58.396 58.200 -0.090 0.000 0.927 77 S CB -0.424 62.776 63.200 0.000 0.000 0.772 77 S HN 0.607 nan 8.310 nan 0.000 0.533 78 H N -0.818 118.044 119.070 -0.348 0.000 2.923 78 H HA 0.345 4.900 4.556 -0.001 0.000 0.268 78 H C 1.230 176.412 175.328 -0.242 0.000 1.148 78 H CA -0.056 55.806 56.048 -0.309 0.000 1.146 78 H CB 0.710 30.201 29.762 -0.451 0.000 1.607 78 H HN 0.273 nan 8.280 nan 0.000 0.566 79 V N 0.372 120.220 119.914 -0.109 0.000 2.594 79 V HA -0.210 3.910 4.120 -0.001 0.000 0.253 79 V C 1.308 177.473 176.094 0.117 0.000 1.069 79 V CA 1.878 64.142 62.300 -0.060 0.000 1.082 79 V CB -0.383 31.370 31.823 -0.115 0.000 0.680 79 V HN 0.587 nan 8.190 nan 0.000 0.469 80 H N -1.138 117.874 119.070 -0.098 0.000 2.486 80 H HA 0.254 4.809 4.556 -0.001 0.000 0.284 80 H C 0.616 175.894 175.328 -0.084 0.000 1.103 80 H CA 0.037 56.040 56.048 -0.075 0.000 1.089 80 H CB 0.414 30.139 29.762 -0.062 0.000 1.603 80 H HN 0.492 nan 8.280 nan 0.000 0.557 81 S N 0.950 116.649 115.700 -0.003 0.000 2.508 81 S HA 0.279 4.749 4.470 -0.001 0.000 0.284 81 S C -2.741 171.830 174.600 -0.049 0.000 1.192 81 S CA -1.806 56.362 58.200 -0.053 0.000 1.070 81 S CB 1.884 65.017 63.200 -0.111 0.000 1.004 81 S HN 0.009 nan 8.310 nan 0.000 0.493 82 P HA 0.390 nan 4.420 nan 0.000 0.256 82 P C -0.546 176.746 177.300 -0.013 0.000 1.688 82 P CA 0.149 63.231 63.100 -0.029 0.000 1.162 82 P CB -0.533 31.155 31.700 -0.021 0.000 1.870 83 N N 0.102 118.782 118.700 -0.034 0.000 2.408 83 N HA -0.008 4.732 4.740 -0.001 0.000 0.332 83 N C 1.388 176.818 175.510 -0.133 0.000 0.852 83 N CA 0.401 53.422 53.050 -0.048 0.000 0.870 83 N CB -0.693 37.761 38.487 -0.055 0.000 2.360 83 N HN 0.122 nan 8.380 nan 0.000 1.062 84 A N 1.491 124.242 122.820 -0.115 0.000 1.908 84 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 84 A C 1.800 179.335 177.584 -0.082 0.000 1.181 84 A CA 2.161 54.121 52.037 -0.129 0.000 0.627 84 A CB -0.622 18.334 19.000 -0.072 0.000 0.818 84 A HN 0.616 nan 8.150 nan 0.000 0.445 85 E N -0.173 120.004 120.200 -0.037 0.000 2.268 85 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 85 E C 1.393 178.000 176.600 0.011 0.000 0.995 85 E CA 1.300 57.697 56.400 -0.004 0.000 0.836 85 E CB -0.440 29.255 29.700 -0.010 0.000 0.763 85 E HN 0.593 nan 8.360 nan 0.000 0.491 86 N N 0.989 119.691 118.700 0.003 0.000 2.270 86 N HA -0.058 4.682 4.740 -0.001 0.000 0.181 86 N C 1.748 177.296 175.510 0.063 0.000 1.016 86 N CA 1.360 54.452 53.050 0.069 0.000 0.870 86 N CB -0.132 38.444 38.487 0.148 0.000 0.979 86 N HN 0.390 nan 8.380 nan 0.000 0.431 87 L N -4.100 117.050 121.223 -0.123 0.000 2.558 87 L HA 0.481 4.820 4.340 -0.001 0.000 0.225 87 L C 0.972 177.831 176.870 -0.018 0.000 1.128 87 L CA 0.245 55.004 54.840 -0.134 0.000 0.868 87 L CB -0.411 41.339 42.059 -0.515 0.000 1.006 87 L HN 0.052 nan 8.230 nan 0.000 0.454 88 G N 1.472 110.276 108.800 0.006 0.000 2.225 88 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.264 88 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.264 88 G C -0.455 174.471 174.900 0.043 0.000 1.060 88 G CA 0.365 45.511 45.100 0.077 0.000 0.833 88 G HN 0.313 nan 8.290 nan 0.000 0.498 89 L N 1.250 122.464 121.223 -0.015 0.000 2.287 89 L HA 0.922 5.262 4.340 -0.001 0.000 0.287 89 L C -0.176 176.714 176.870 0.033 0.000 1.022 89 L CA -1.614 53.145 54.840 -0.135 0.000 0.814 89 L CB 0.526 42.429 42.059 -0.260 0.000 1.217 89 L HN 0.534 nan 8.230 nan 0.000 0.420 90 F N 3.258 123.143 119.950 -0.108 0.000 2.711 90 F HA 0.659 5.185 4.527 -0.001 0.000 0.313 90 F C -1.713 174.054 175.800 -0.055 0.000 1.141 90 F CA -1.389 56.572 58.000 -0.065 0.000 0.941 90 F CB 0.872 39.849 39.000 -0.037 0.000 1.349 90 F HN 0.283 nan 8.300 nan 0.000 0.464 91 L N 2.633 123.967 121.223 0.185 0.000 2.334 91 L HA 0.703 5.043 4.340 -0.001 0.000 0.277 91 L C -0.764 176.233 176.870 0.213 0.000 1.075 91 L CA -0.487 54.413 54.840 0.100 0.000 0.804 91 L CB 1.372 43.491 42.059 0.100 0.000 1.174 91 L HN 0.744 nan 8.230 nan 0.000 0.438 92 I N 2.088 122.757 120.570 0.165 0.000 2.710 92 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 92 I C -0.902 175.350 176.117 0.225 0.000 1.318 92 I CA 0.057 61.497 61.300 0.233 0.000 1.045 92 I CB 1.939 40.118 38.000 0.299 0.000 1.307 92 I HN 0.563 nan 8.210 nan 0.000 0.424 93 S N 3.879 119.616 115.700 0.061 0.000 2.690 93 S HA 1.020 5.490 4.470 -0.001 0.000 0.291 93 S C -0.034 174.029 174.600 -0.894 0.000 1.138 93 S CA -0.074 57.948 58.200 -0.298 0.000 1.013 93 S CB 1.803 64.953 63.200 -0.083 0.000 1.053 93 S HN 1.034 nan 8.310 nan 0.000 0.539 94 G N -0.006 107.622 108.800 -1.953 0.000 2.325 94 G HA2 0.438 4.397 3.960 -0.001 0.000 0.295 94 G HA3 0.438 4.397 3.960 -0.001 0.000 0.295 94 G C -2.472 171.301 174.900 -1.878 0.000 1.274 94 G CA -0.777 43.007 45.100 -2.193 0.000 0.857 94 G HN 0.485 nan 8.290 nan 0.000 0.499 95 Y N 0.465 120.284 120.300 -0.802 0.000 2.409 95 Y HA 0.610 5.160 4.550 -0.001 0.000 0.339 95 Y C 0.406 176.253 175.900 -0.089 0.000 1.033 95 Y CA -1.017 56.888 58.100 -0.325 0.000 1.094 95 Y CB 2.028 40.280 38.460 -0.346 0.000 1.210 95 Y HN 0.277 nan 8.280 nan 0.000 0.456 96 N N 3.726 122.522 118.700 0.160 0.000 2.407 96 N HA 0.472 5.211 4.740 -0.001 0.000 0.277 96 N C -1.592 173.694 175.510 -0.373 0.000 0.995 96 N CA -0.424 52.642 53.050 0.026 0.000 0.903 96 N CB 1.629 40.319 38.487 0.338 0.000 1.218 96 N HN 0.550 nan 8.380 nan 0.000 0.487 97 L N 3.179 124.015 121.223 -0.644 0.000 2.322 97 L HA 0.605 4.945 4.340 -0.001 0.000 0.281 97 L C -0.789 175.578 176.870 -0.839 0.000 1.014 97 L CA -0.716 53.689 54.840 -0.725 0.000 0.815 97 L CB 0.779 42.226 42.059 -1.021 0.000 1.247 97 L HN 0.308 nan 8.230 nan 0.000 0.421 98 F N 0.207 120.096 119.950 -0.101 0.000 2.579 98 F HA 0.427 4.954 4.527 -0.001 0.000 0.324 98 F C 1.324 177.182 175.800 0.097 0.000 1.058 98 F CA -0.792 57.226 58.000 0.030 0.000 0.944 98 F CB 1.048 40.041 39.000 -0.013 0.000 1.245 98 F HN 0.390 nan 8.300 nan 0.000 0.477 99 H N 0.013 119.323 119.070 0.399 0.000 2.470 99 H HA 0.068 4.624 4.556 -0.001 0.000 0.289 99 H C -0.124 175.296 175.328 0.154 0.000 1.033 99 H CA 1.179 57.351 56.048 0.207 0.000 1.331 99 H CB 0.419 30.232 29.762 0.084 0.000 1.414 99 H HN 0.729 nan 8.280 nan 0.000 0.545 100 E N -0.679 119.655 120.200 0.223 0.000 2.460 100 E HA 0.643 4.993 4.350 -0.001 0.000 0.277 100 E C -1.021 175.453 176.600 -0.210 0.000 1.010 100 E CA -1.125 55.300 56.400 0.043 0.000 0.838 100 E CB 1.333 31.033 29.700 0.000 0.000 1.448 100 E HN 0.003 nan 8.360 nan 0.000 0.462 101 A N 0.721 123.237 122.820 -0.506 0.000 2.406 101 A HA 0.541 4.860 4.320 -0.001 0.000 0.243 101 A C -0.153 177.028 177.584 -0.672 0.000 1.082 101 A CA -0.100 51.270 52.037 -1.111 0.000 0.786 101 A CB 0.169 18.656 19.000 -0.855 0.000 1.029 101 A HN 0.558 nan 8.150 nan 0.000 0.495 102 I N 0.285 120.443 120.570 -0.686 0.000 2.984 102 I HA 0.376 4.546 4.170 -0.001 0.000 0.303 102 I C -2.629 173.398 176.117 -0.149 0.000 1.381 102 I CA -2.068 58.994 61.300 -0.396 0.000 0.988 102 I CB 2.424 40.038 38.000 -0.644 0.000 1.307 102 I HN 0.480 nan 8.210 nan 0.000 0.460 103 P HA 0.226 nan 4.420 nan 0.000 0.275 103 P C -1.347 175.998 177.300 0.074 0.000 1.228 103 P CA -0.186 62.908 63.100 -0.010 0.000 0.786 103 P CB 0.335 31.995 31.700 -0.067 0.000 0.927 104 D N 3.124 123.521 120.400 -0.006 0.000 2.515 104 D HA 0.010 4.649 4.640 -0.001 0.000 0.232 104 D C -1.854 174.101 176.300 -0.576 0.000 1.157 104 D CA -0.310 53.500 54.000 -0.316 0.000 0.871 104 D CB -0.457 40.121 40.800 -0.370 0.000 1.200 104 D HN 0.286 nan 8.370 nan 0.000 0.466 105 P HA 0.042 nan 4.420 nan 0.000 0.274 105 P C 0.484 177.171 177.300 -1.022 0.000 1.237 105 P CA -0.352 62.050 63.100 -1.164 0.000 0.793 105 P CB 0.747 31.087 31.700 -2.267 0.000 0.977 106 S N 0.750 116.034 115.700 -0.693 0.000 2.370 106 S HA -0.151 4.319 4.470 -0.001 0.000 0.226 106 S C 1.473 175.834 174.600 -0.399 0.000 1.033 106 S CA 0.920 58.874 58.200 -0.410 0.000 1.011 106 S CB -1.294 61.796 63.200 -0.183 0.000 0.852 106 S HN 0.733 nan 8.310 nan 0.000 0.457 107 W N 3.408 124.555 121.300 -0.255 0.000 3.434 107 W HA 0.335 4.995 4.660 -0.001 0.000 0.297 107 W C 1.113 177.381 176.519 -0.418 0.000 1.295 107 W CA 0.031 57.243 57.345 -0.221 0.000 1.731 107 W CB -0.705 28.752 29.460 -0.006 0.000 1.070 107 W HN 0.512 nan 8.180 nan 0.000 0.726 108 K N 0.860 120.794 120.400 -0.777 0.000 2.211 108 K HA -0.195 4.125 4.320 -0.001 0.000 0.204 108 K C 0.916 177.206 176.600 -0.516 0.000 1.047 108 K CA 1.955 57.574 56.287 -1.112 0.000 0.935 108 K CB -0.317 31.287 32.500 -1.492 0.000 0.728 108 K HN -0.101 nan 8.250 nan 0.000 0.452 109 D N 0.151 120.359 120.400 -0.321 0.000 2.360 109 D HA 0.015 4.654 4.640 -0.001 0.000 0.210 109 D C 1.168 177.357 176.300 -0.185 0.000 1.047 109 D CA 0.587 54.472 54.000 -0.191 0.000 0.854 109 D CB 0.487 41.196 40.800 -0.152 0.000 0.936 109 D HN 0.251 nan 8.370 nan 0.000 0.514 110 T N 0.856 115.277 114.554 -0.222 0.000 2.851 110 T HA -0.022 4.327 4.350 -0.001 0.000 0.262 110 T C 1.430 175.666 174.700 -0.774 0.000 1.043 110 T CA 0.527 62.389 62.100 -0.396 0.000 1.140 110 T CB 0.118 68.779 68.868 -0.346 0.000 0.872 110 T HN 0.070 nan 8.240 nan 0.000 0.446 111 V N 0.399 119.938 119.914 -0.626 0.000 3.441 111 V HA 0.412 4.531 4.120 -0.001 0.000 0.300 111 V C 0.041 176.060 176.094 -0.125 0.000 1.091 111 V CA -1.181 60.800 62.300 -0.532 0.000 1.099 111 V CB 0.049 31.815 31.823 -0.096 0.000 1.138 111 V HN 0.012 nan 8.190 nan 0.000 0.471 112 L N 2.480 123.764 121.223 0.101 0.000 2.275 112 L HA 0.705 5.045 4.340 -0.001 0.000 0.288 112 L C 1.160 178.164 176.870 0.222 0.000 1.046 112 L CA 1.115 56.048 54.840 0.155 0.000 0.805 112 L CB 0.027 42.196 42.059 0.183 0.000 1.193 112 L HN 1.245 nan 8.230 nan 0.000 0.426 113 G N 3.154 112.063 108.800 0.180 0.000 2.273 113 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.280 113 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.280 113 G C 0.215 175.268 174.900 0.254 0.000 1.047 113 G CA 0.079 45.295 45.100 0.194 0.000 0.869 113 G HN 0.495 nan 8.290 nan 0.000 0.502 114 F N 1.338 121.350 119.950 0.102 0.000 2.607 114 F HA 0.507 5.033 4.527 -0.001 0.000 0.374 114 F C 1.047 176.880 175.800 0.054 0.000 1.104 114 F CA 0.622 58.668 58.000 0.076 0.000 1.296 114 F CB 0.484 39.424 39.000 -0.101 0.000 1.085 114 F HN 0.668 nan 8.300 nan 0.000 0.584 115 R N 2.869 122.987 120.500 -0.636 0.000 2.728 115 R HA 0.539 4.878 4.340 -0.001 0.000 0.274 115 R C -1.775 174.248 176.300 -0.463 0.000 1.030 115 R CA -1.462 54.378 56.100 -0.434 0.000 0.876 115 R CB 0.591 30.822 30.300 -0.114 0.000 1.259 115 R HN 0.254 nan 8.270 nan 0.000 0.468 116 K N 1.019 121.299 120.400 -0.200 0.000 2.237 116 K HA 0.339 4.658 4.320 -0.001 0.000 0.270 116 K C -0.345 176.223 176.600 -0.054 0.000 1.015 116 K CA -0.438 55.806 56.287 -0.072 0.000 0.949 116 K CB 0.553 33.040 32.500 -0.022 0.000 0.976 116 K HN 0.483 nan 8.250 nan 0.000 0.472 117 L N 2.585 123.775 121.223 -0.055 0.000 2.455 117 L HA 0.084 4.424 4.340 -0.001 0.000 0.272 117 L C 0.856 177.726 176.870 0.000 0.000 1.174 117 L CA -0.162 54.689 54.840 0.017 0.000 0.869 117 L CB 0.313 42.414 42.059 0.071 0.000 1.130 117 L HN 0.777 nan 8.230 nan 0.000 0.474 118 T N 0.079 114.643 114.554 0.017 0.000 2.828 118 T HA 0.221 4.571 4.350 -0.001 0.000 0.290 118 T C -1.850 172.871 174.700 0.034 0.000 1.019 118 T CA -1.692 60.417 62.100 0.014 0.000 1.031 118 T CB 1.234 70.099 68.868 -0.006 0.000 1.001 118 T HN 0.335 nan 8.240 nan 0.000 0.531 119 P HA -0.021 nan 4.420 nan 0.000 0.216 119 P C 1.540 178.856 177.300 0.026 0.000 1.150 119 P CA 1.054 64.176 63.100 0.038 0.000 0.837 119 P CB 0.060 31.778 31.700 0.031 0.000 0.786 120 R N -0.357 120.149 120.500 0.009 0.000 2.148 120 R HA -0.073 4.266 4.340 -0.001 0.000 0.227 120 R C 2.137 178.423 176.300 -0.023 0.000 1.103 120 R CA 1.035 57.128 56.100 -0.011 0.000 0.983 120 R CB -0.398 29.891 30.300 -0.018 0.000 0.874 120 R HN 0.368 nan 8.270 nan 0.000 0.451 121 E N 0.675 120.883 120.200 0.013 0.000 2.072 121 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 121 E C 1.877 178.512 176.600 0.058 0.000 0.982 121 E CA 0.796 57.222 56.400 0.044 0.000 0.803 121 E CB 0.018 29.815 29.700 0.162 0.000 0.755 121 E HN 0.245 nan 8.360 nan 0.000 0.453 122 L N 1.337 122.625 121.223 0.108 0.000 2.275 122 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 122 L C 1.509 178.430 176.870 0.085 0.000 1.119 122 L CA 0.587 55.529 54.840 0.170 0.000 0.790 122 L CB -0.182 41.962 42.059 0.142 0.000 0.919 122 L HN 0.062 nan 8.230 nan 0.000 0.443 123 D N -0.216 120.182 120.400 -0.003 0.000 2.310 123 D HA -0.132 4.508 4.640 -0.001 0.000 0.212 123 D C 2.178 178.393 176.300 -0.143 0.000 0.965 123 D CA 1.034 55.009 54.000 -0.042 0.000 0.879 123 D CB 0.040 40.815 40.800 -0.043 0.000 0.921 123 D HN 0.388 nan 8.370 nan 0.000 0.510 124 M N -0.712 118.701 119.600 -0.311 0.000 2.492 124 M HA -0.001 4.479 4.480 -0.001 0.000 0.262 124 M C -0.088 175.743 176.300 -0.782 0.000 1.090 124 M CA 0.707 55.622 55.300 -0.642 0.000 1.110 124 M CB 0.199 32.174 32.600 -1.041 0.000 1.407 124 M HN -0.138 nan 8.290 nan 0.000 0.470 125 F N -0.681 119.242 119.950 -0.044 0.000 2.550 125 F HA 0.358 4.884 4.527 -0.001 0.000 0.348 125 F C -1.911 173.930 175.800 0.068 0.000 1.219 125 F CA -2.409 55.599 58.000 0.014 0.000 1.203 125 F CB -0.103 38.898 39.000 0.002 0.000 1.436 125 F HN -0.174 nan 8.300 nan 0.000 0.541 126 P HA -0.187 nan 4.420 nan 0.000 0.217 126 P C 0.920 178.266 177.300 0.078 0.000 1.148 126 P CA 1.543 64.694 63.100 0.083 0.000 0.834 126 P CB 0.325 32.050 31.700 0.041 0.000 0.783 127 D N -3.189 117.255 120.400 0.072 0.000 2.349 127 D HA 0.021 4.661 4.640 -0.001 0.000 0.215 127 D C 0.146 176.219 176.300 -0.379 0.000 1.016 127 D CA 0.625 54.541 54.000 -0.141 0.000 0.870 127 D CB -0.088 40.562 40.800 -0.250 0.000 0.917 127 D HN 0.255 nan 8.370 nan 0.000 0.524 128 Y N -1.349 118.975 120.300 0.040 0.000 2.485 128 Y HA 0.554 5.103 4.550 -0.001 0.000 0.345 128 Y C 1.356 177.292 175.900 0.059 0.000 0.998 128 Y CA -0.987 57.076 58.100 -0.062 0.000 1.059 128 Y CB 2.454 40.792 38.460 -0.203 0.000 1.234 128 Y HN -0.217 nan 8.280 nan 0.000 0.461 129 G N 0.154 109.091 108.800 0.227 0.000 3.228 129 G HA2 0.131 4.090 3.960 -0.001 0.000 0.245 129 G HA3 0.131 4.090 3.960 -0.001 0.000 0.245 129 G C -1.097 173.970 174.900 0.279 0.000 1.051 129 G CA 0.247 45.475 45.100 0.214 0.000 0.809 129 G HN 0.511 nan 8.290 nan 0.000 0.531 130 Y N -0.553 119.828 120.300 0.135 0.000 2.638 130 Y HA 0.606 5.156 4.550 -0.001 0.000 0.335 130 Y C -0.023 175.956 175.900 0.132 0.000 1.155 130 Y CA -0.128 58.042 58.100 0.116 0.000 1.046 130 Y CB 1.855 40.363 38.460 0.081 0.000 1.303 130 Y HN 0.365 nan 8.280 nan 0.000 0.460 131 G N 0.862 109.335 108.800 -0.546 0.000 2.315 131 G HA2 0.334 4.293 3.960 -0.001 0.000 0.294 131 G HA3 0.334 4.293 3.960 -0.001 0.000 0.294 131 G C -2.427 172.281 174.900 -0.320 0.000 1.300 131 G CA -0.963 43.951 45.100 -0.311 0.000 0.843 131 G HN 0.506 nan 8.290 nan 0.000 0.527 132 W N -1.060 120.273 121.300 0.056 0.000 2.850 132 W HA 0.825 5.485 4.660 -0.001 0.000 0.349 132 W C -1.173 175.364 176.519 0.031 0.000 1.133 132 W CA -1.605 55.715 57.345 -0.043 0.000 1.117 132 W CB 1.682 31.200 29.460 0.095 0.000 1.442 132 W HN 0.460 nan 8.180 nan 0.000 0.575 133 F N 2.558 122.534 119.950 0.044 0.000 2.569 133 F HA 0.484 5.010 4.527 -0.001 0.000 0.312 133 F C -0.208 175.603 175.800 0.017 0.000 1.109 133 F CA -0.364 57.562 58.000 -0.122 0.000 0.919 133 F CB 1.129 39.983 39.000 -0.244 0.000 1.211 133 F HN 0.377 nan 8.300 nan 0.000 0.446 134 H N 1.138 119.973 119.070 -0.391 0.000 2.967 134 H HA 0.417 4.972 4.556 -0.001 0.000 0.318 134 H C -1.836 173.416 175.328 -0.126 0.000 1.375 134 H CA -1.017 55.022 56.048 -0.014 0.000 1.132 134 H CB 1.265 31.230 29.762 0.339 0.000 1.848 134 H HN 0.407 nan 8.280 nan 0.000 0.524 135 T N 1.340 116.026 114.554 0.221 0.000 2.795 135 T HA 0.460 4.809 4.350 -0.001 0.000 0.282 135 T C 0.064 175.020 174.700 0.428 0.000 0.980 135 T CA -0.309 61.920 62.100 0.215 0.000 1.012 135 T CB 1.540 70.530 68.868 0.203 0.000 0.936 135 T HN 0.603 nan 8.240 nan 0.000 0.457 136 S N 2.243 118.183 115.700 0.399 0.000 3.081 136 S HA 0.843 5.313 4.470 -0.001 0.000 0.316 136 S C -1.584 173.120 174.600 0.173 0.000 1.089 136 S CA -0.735 57.739 58.200 0.457 0.000 0.897 136 S CB 0.696 64.198 63.200 0.504 0.000 1.358 136 S HN 0.564 nan 8.310 nan 0.000 0.678 137 L N 1.428 122.680 121.223 0.049 0.000 2.388 137 L HA 0.651 4.991 4.340 -0.001 0.000 0.264 137 L C -1.233 175.500 176.870 -0.228 0.000 0.998 137 L CA -0.601 54.117 54.840 -0.204 0.000 0.817 137 L CB 1.958 43.746 42.059 -0.452 0.000 1.338 137 L HN 0.557 nan 8.230 nan 0.000 0.414 138 I N 3.012 123.292 120.570 -0.483 0.000 2.465 138 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 138 I C -1.283 174.511 176.117 -0.538 0.000 1.014 138 I CA -0.715 60.258 61.300 -0.545 0.000 1.093 138 I CB 2.428 39.903 38.000 -0.875 0.000 1.267 138 I HN 0.272 nan 8.210 nan 0.000 0.431 139 L N 7.052 128.078 121.223 -0.327 0.000 2.345 139 L HA 0.402 4.741 4.340 -0.001 0.000 0.274 139 L C -0.457 176.320 176.870 -0.155 0.000 0.999 139 L CA -0.159 54.510 54.840 -0.285 0.000 0.849 139 L CB 1.143 42.989 42.059 -0.355 0.000 1.220 139 L HN 0.465 nan 8.230 nan 0.000 0.422 140 E N 3.347 123.507 120.200 -0.066 0.000 2.180 140 E HA 0.231 4.581 4.350 -0.001 0.000 0.283 140 E C 0.872 177.522 176.600 0.084 0.000 1.061 140 E CA 0.272 56.690 56.400 0.030 0.000 0.861 140 E CB 1.192 30.950 29.700 0.096 0.000 1.056 140 E HN 0.882 nan 8.360 nan 0.000 0.407 141 G N 3.796 112.645 108.800 0.081 0.000 2.440 141 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.218 141 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.218 141 G C 1.451 176.426 174.900 0.125 0.000 1.154 141 G CA 0.682 45.853 45.100 0.118 0.000 0.767 141 G HN 0.426 nan 8.290 nan 0.000 0.552 142 K N 0.149 120.608 120.400 0.098 0.000 2.063 142 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 142 K C 2.432 179.097 176.600 0.109 0.000 1.048 142 K CA 1.429 57.770 56.287 0.090 0.000 0.928 142 K CB -0.105 32.438 32.500 0.072 0.000 0.713 142 K HN 0.262 nan 8.250 nan 0.000 0.442 143 N N -0.506 118.272 118.700 0.129 0.000 2.109 143 N HA -0.167 4.572 4.740 -0.001 0.000 0.188 143 N C 1.775 177.427 175.510 0.236 0.000 1.034 143 N CA 0.987 54.130 53.050 0.155 0.000 0.846 143 N CB -0.403 38.165 38.487 0.136 0.000 1.010 143 N HN 0.145 nan 8.380 nan 0.000 0.425 144 Y N 2.103 122.452 120.300 0.082 0.000 2.069 144 Y HA -0.205 4.344 4.550 -0.001 0.000 0.278 144 Y C 2.264 178.298 175.900 0.222 0.000 1.175 144 Y CA 1.186 59.356 58.100 0.116 0.000 1.134 144 Y CB -0.669 37.795 38.460 0.007 0.000 0.965 144 Y HN -0.038 nan 8.280 nan 0.000 0.498 145 L N 0.390 121.673 121.223 0.101 0.000 2.079 145 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 145 L C 2.638 179.525 176.870 0.028 0.000 1.081 145 L CA 2.209 57.057 54.840 0.015 0.000 0.752 145 L CB -1.344 40.754 42.059 0.065 0.000 0.896 145 L HN 0.425 nan 8.230 nan 0.000 0.433 146 Q N -1.430 118.416 119.800 0.076 0.000 2.083 146 Q HA -0.232 4.107 4.340 -0.001 0.000 0.198 146 Q C 2.226 178.251 176.000 0.042 0.000 0.969 146 Q CA 1.602 57.431 55.803 0.043 0.000 0.838 146 Q CB -0.444 28.333 28.738 0.065 0.000 0.900 146 Q HN 0.643 nan 8.270 nan 0.000 0.436 147 W N 1.136 122.410 121.300 -0.044 0.000 2.333 147 W HA -0.240 4.419 4.660 -0.001 0.000 0.316 147 W C 1.288 177.758 176.519 -0.081 0.000 1.215 147 W CA 1.155 58.477 57.345 -0.038 0.000 1.278 147 W CB -0.639 28.835 29.460 0.023 0.000 1.154 147 W HN 0.237 nan 8.180 nan 0.000 0.486 148 L N 1.082 122.134 121.223 -0.284 0.000 2.042 148 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 148 L C 2.641 179.350 176.870 -0.268 0.000 1.076 148 L CA 2.227 56.842 54.840 -0.375 0.000 0.749 148 L CB -1.280 40.653 42.059 -0.209 0.000 0.893 148 L HN -0.034 nan 8.230 nan 0.000 0.432 149 T N -0.935 113.512 114.554 -0.178 0.000 2.746 149 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 149 T C 1.734 176.251 174.700 -0.305 0.000 1.039 149 T CA 1.420 63.389 62.100 -0.217 0.000 1.142 149 T CB -0.155 68.549 68.868 -0.273 0.000 0.866 149 T HN 0.393 nan 8.240 nan 0.000 0.444 150 E N 0.404 120.419 120.200 -0.308 0.000 2.077 150 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 150 E C 2.665 179.055 176.600 -0.350 0.000 0.989 150 E CA 0.651 56.868 56.400 -0.303 0.000 0.800 150 E CB 0.044 29.586 29.700 -0.263 0.000 0.746 150 E HN 0.154 nan 8.360 nan 0.000 0.452 151 R N 0.345 120.542 120.500 -0.505 0.000 2.073 151 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 151 R C 2.286 178.408 176.300 -0.297 0.000 1.134 151 R CA 0.824 56.641 56.100 -0.472 0.000 0.952 151 R CB -0.911 29.025 30.300 -0.607 0.000 0.850 151 R HN 0.173 nan 8.270 nan 0.000 0.433 152 L N 0.722 121.811 121.223 -0.222 0.000 2.046 152 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 152 L C 2.261 179.081 176.870 -0.085 0.000 1.077 152 L CA 1.882 56.660 54.840 -0.103 0.000 0.747 152 L CB -1.450 40.697 42.059 0.145 0.000 0.896 152 L HN 0.191 nan 8.230 nan 0.000 0.432 153 T N -0.920 113.567 114.554 -0.112 0.000 2.833 153 T HA -0.171 4.178 4.350 -0.001 0.000 0.269 153 T C 1.685 176.309 174.700 -0.127 0.000 1.054 153 T CA 1.209 63.237 62.100 -0.119 0.000 1.135 153 T CB -0.117 68.623 68.868 -0.214 0.000 0.869 153 T HN 0.428 nan 8.240 nan 0.000 0.466 154 E N 0.642 120.746 120.200 -0.161 0.000 2.274 154 E HA -0.033 4.317 4.350 -0.001 0.000 0.194 154 E C 1.866 178.374 176.600 -0.154 0.000 0.996 154 E CA 0.480 56.794 56.400 -0.143 0.000 0.840 154 E CB 0.102 29.711 29.700 -0.151 0.000 0.772 154 E HN 0.271 nan 8.360 nan 0.000 0.491 155 R N -0.206 120.156 120.500 -0.230 0.000 2.356 155 R HA 0.137 4.476 4.340 -0.001 0.000 0.234 155 R C 1.043 177.208 176.300 -0.224 0.000 0.929 155 R CA 0.643 56.525 56.100 -0.362 0.000 1.084 155 R CB 0.399 30.170 30.300 -0.883 0.000 1.105 155 R HN 0.248 nan 8.270 nan 0.000 0.515 156 G N 0.803 109.539 108.800 -0.106 0.000 2.159 156 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.256 156 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.256 156 G C 0.197 175.108 174.900 0.017 0.000 0.977 156 G CA 0.200 45.288 45.100 -0.020 0.000 0.652 156 G HN 0.188 nan 8.290 nan 0.000 0.531 157 V N 2.312 122.223 119.914 -0.005 0.000 2.439 157 V HA 0.280 4.399 4.120 -0.001 0.000 0.271 157 V C 0.790 176.993 176.094 0.182 0.000 1.040 157 V CA -0.125 62.209 62.300 0.058 0.000 1.002 157 V CB 1.140 32.974 31.823 0.019 0.000 1.000 157 V HN 0.247 nan 8.190 nan 0.000 0.477 158 K N 4.520 125.013 120.400 0.154 0.000 2.174 158 K HA 0.525 4.845 4.320 -0.001 0.000 0.275 158 K C -0.971 175.704 176.600 0.125 0.000 1.015 158 K CA -0.276 56.110 56.287 0.165 0.000 0.933 158 K CB 1.386 34.030 32.500 0.240 0.000 1.025 158 K HN 0.385 nan 8.250 nan 0.000 0.463 159 F N 1.890 121.632 119.950 -0.347 0.000 2.495 159 F HA 0.456 4.982 4.527 -0.001 0.000 0.327 159 F C -0.422 175.005 175.800 -0.621 0.000 1.103 159 F CA -0.794 57.067 58.000 -0.233 0.000 0.949 159 F CB 1.039 39.894 39.000 -0.242 0.000 1.142 159 F HN 0.297 nan 8.300 nan 0.000 0.457 160 F N 0.691 120.853 119.950 0.354 0.000 2.569 160 F HA 0.415 4.942 4.527 -0.001 0.000 0.312 160 F C -0.560 175.429 175.800 0.315 0.000 1.109 160 F CA -1.127 57.002 58.000 0.214 0.000 0.919 160 F CB 2.088 41.154 39.000 0.110 0.000 1.211 160 F HN 0.347 nan 8.300 nan 0.000 0.446 161 Q N 4.393 124.387 119.800 0.325 0.000 2.360 161 Q HA 0.701 5.041 4.340 -0.001 0.000 0.254 161 Q C -0.937 175.170 176.000 0.177 0.000 0.975 161 Q CA -0.406 55.641 55.803 0.407 0.000 0.912 161 Q CB 1.163 30.094 28.738 0.322 0.000 1.212 161 Q HN 0.754 nan 8.270 nan 0.000 0.452 162 R N 1.202 121.772 120.500 0.116 0.000 2.634 162 R HA 0.432 4.771 4.340 -0.001 0.000 0.263 162 R C -1.611 174.668 176.300 -0.034 0.000 1.060 162 R CA -1.144 54.947 56.100 -0.015 0.000 0.898 162 R CB 0.913 31.128 30.300 -0.142 0.000 1.253 162 R HN 0.473 nan 8.270 nan 0.000 0.461 163 K N 2.215 122.578 120.400 -0.061 0.000 2.262 163 K HA 0.276 4.595 4.320 -0.001 0.000 0.282 163 K C -0.830 175.727 176.600 -0.072 0.000 1.066 163 K CA -0.568 55.671 56.287 -0.080 0.000 0.901 163 K CB 1.495 33.934 32.500 -0.101 0.000 1.089 163 K HN 0.458 nan 8.250 nan 0.000 0.476 164 V N 5.279 125.162 119.914 -0.051 0.000 2.455 164 V HA 0.039 4.159 4.120 -0.001 0.000 0.273 164 V C 0.894 176.939 176.094 -0.082 0.000 1.045 164 V CA -0.191 62.086 62.300 -0.037 0.000 0.976 164 V CB 1.221 33.062 31.823 0.030 0.000 0.993 164 V HN 0.895 nan 8.190 nan 0.000 0.475 165 E N 2.524 122.677 120.200 -0.079 0.000 2.318 165 E HA 0.059 4.408 4.350 -0.001 0.000 0.193 165 E C 0.715 177.240 176.600 -0.124 0.000 0.998 165 E CA 0.626 56.969 56.400 -0.095 0.000 0.859 165 E CB 0.589 30.247 29.700 -0.070 0.000 0.812 165 E HN 0.819 nan 8.360 nan 0.000 0.492 166 S N -1.441 114.186 115.700 -0.122 0.000 2.552 166 S HA 0.258 4.727 4.470 -0.001 0.000 0.272 166 S C 0.139 174.687 174.600 -0.088 0.000 1.150 166 S CA -0.730 57.378 58.200 -0.154 0.000 0.849 166 S CB -0.048 63.116 63.200 -0.061 0.000 1.113 166 S HN -0.145 nan 8.310 nan 0.000 0.458 167 F N 1.397 121.370 119.950 0.037 0.000 2.202 167 F HA 0.042 4.569 4.527 -0.001 0.000 0.301 167 F C 2.565 178.381 175.800 0.026 0.000 1.082 167 F CA 1.706 59.727 58.000 0.036 0.000 1.313 167 F CB -0.424 38.601 39.000 0.042 0.000 1.024 167 F HN 0.912 nan 8.300 nan 0.000 0.495 168 E N 0.816 121.124 120.200 0.180 0.000 2.072 168 E HA -0.251 4.099 4.350 -0.001 0.000 0.191 168 E C 2.193 178.838 176.600 0.075 0.000 0.985 168 E CA 1.342 57.807 56.400 0.108 0.000 0.801 168 E CB -0.193 29.551 29.700 0.073 0.000 0.750 168 E HN 0.655 nan 8.360 nan 0.000 0.452 169 E N 0.191 120.427 120.200 0.059 0.000 2.153 169 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 169 E C 2.015 178.656 176.600 0.067 0.000 0.988 169 E CA 1.382 57.807 56.400 0.043 0.000 0.811 169 E CB -0.027 29.684 29.700 0.019 0.000 0.746 169 E HN 0.161 nan 8.360 nan 0.000 0.466 170 V N 1.542 121.519 119.914 0.104 0.000 2.407 170 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 170 V C 2.633 178.775 176.094 0.080 0.000 1.041 170 V CA 1.583 63.959 62.300 0.126 0.000 1.040 170 V CB -0.591 31.330 31.823 0.163 0.000 0.671 170 V HN 0.479 nan 8.190 nan 0.000 0.455 171 A N 0.107 122.973 122.820 0.078 0.000 1.902 171 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 171 A C 2.369 179.971 177.584 0.031 0.000 1.181 171 A CA 1.615 53.678 52.037 0.044 0.000 0.623 171 A CB -0.521 18.506 19.000 0.045 0.000 0.818 171 A HN 0.453 nan 8.150 nan 0.000 0.443 172 R N -0.271 120.251 120.500 0.036 0.000 2.159 172 R HA -0.117 4.222 4.340 -0.001 0.000 0.237 172 R C 1.493 177.804 176.300 0.018 0.000 1.131 172 R CA 1.377 57.491 56.100 0.023 0.000 0.982 172 R CB -0.214 30.099 30.300 0.022 0.000 0.868 172 R HN 0.658 nan 8.270 nan 0.000 0.453 173 E N -0.760 119.456 120.200 0.027 0.000 2.502 173 E HA 0.009 4.358 4.350 -0.001 0.000 0.194 173 E C 0.625 177.233 176.600 0.013 0.000 1.062 173 E CA 0.396 56.809 56.400 0.022 0.000 0.867 173 E CB 0.493 30.219 29.700 0.043 0.000 0.888 173 E HN 0.533 nan 8.360 nan 0.000 0.510 174 G N 0.982 109.788 108.800 0.010 0.000 2.138 174 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.193 174 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.193 174 G C 0.223 175.119 174.900 -0.006 0.000 0.998 174 G CA -0.114 44.987 45.100 0.000 0.000 0.668 174 G HN 0.392 nan 8.290 nan 0.000 0.516 175 A N 0.064 122.880 122.820 -0.007 0.000 2.440 175 A HA 0.567 4.887 4.320 -0.001 0.000 0.251 175 A C 1.115 178.685 177.584 -0.023 0.000 1.089 175 A CA 0.742 52.766 52.037 -0.021 0.000 0.779 175 A CB 0.357 19.341 19.000 -0.026 0.000 1.022 175 A HN 0.208 nan 8.150 nan 0.000 0.492 176 D N 0.768 121.152 120.400 -0.027 0.000 2.277 176 D HA 0.121 4.760 4.640 -0.001 0.000 0.209 176 D C -0.096 176.170 176.300 -0.057 0.000 0.970 176 D CA 1.186 55.161 54.000 -0.042 0.000 0.874 176 D CB 0.467 41.241 40.800 -0.044 0.000 0.982 176 D HN 0.256 nan 8.370 nan 0.000 0.504 177 V N 1.847 121.742 119.914 -0.030 0.000 2.623 177 V HA 0.346 4.465 4.120 -0.001 0.000 0.304 177 V C -0.349 175.728 176.094 -0.029 0.000 1.054 177 V CA -0.718 61.565 62.300 -0.028 0.000 0.882 177 V CB 2.742 34.592 31.823 0.046 0.000 1.002 177 V HN -0.093 nan 8.190 nan 0.000 0.424 178 I N 4.530 125.058 120.570 -0.071 0.000 2.339 178 I HA 0.451 4.620 4.170 -0.001 0.000 0.290 178 I C -0.492 175.578 176.117 -0.078 0.000 0.994 178 I CA -0.845 60.417 61.300 -0.063 0.000 1.191 178 I CB 1.890 39.854 38.000 -0.059 0.000 1.343 178 I HN 0.285 nan 8.210 nan 0.000 0.458 179 V N 6.120 126.015 119.914 -0.032 0.000 2.350 179 V HA 0.187 4.307 4.120 -0.001 0.000 0.276 179 V C 0.312 176.437 176.094 0.050 0.000 1.028 179 V CA -0.636 61.655 62.300 -0.015 0.000 0.860 179 V CB 1.100 32.911 31.823 -0.018 0.000 0.990 179 V HN 0.745 nan 8.190 nan 0.000 0.453 180 N N 4.274 123.033 118.700 0.098 0.000 2.500 180 N HA 0.220 4.959 4.740 -0.001 0.000 0.236 180 N C -0.604 175.082 175.510 0.294 0.000 1.022 180 N CA -0.432 52.777 53.050 0.265 0.000 0.935 180 N CB 0.693 39.446 38.487 0.443 0.000 1.147 180 N HN 0.715 nan 8.380 nan 0.000 0.512 181 C N 2.901 122.328 119.300 0.212 0.000 2.975 181 C HA 0.187 4.647 4.460 -0.001 0.000 0.234 181 C C 1.576 176.673 174.990 0.178 0.000 1.666 181 C CA -0.599 58.536 59.018 0.195 0.000 1.534 181 C CB -1.248 26.553 27.740 0.102 0.000 2.642 181 C HN 0.744 nan 8.230 nan 0.000 0.516 182 T N -2.151 112.522 114.554 0.198 0.000 3.086 182 T HA 0.410 4.759 4.350 -0.001 0.000 0.250 182 T C 1.424 176.271 174.700 0.244 0.000 1.074 182 T CA 0.719 62.931 62.100 0.186 0.000 0.988 182 T CB 0.280 69.225 68.868 0.129 0.000 0.988 182 T HN 0.945 nan 8.240 nan 0.000 0.530 183 G N 1.582 110.501 108.800 0.198 0.000 2.596 183 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.295 183 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.295 183 G C 0.931 175.826 174.900 -0.008 0.000 1.240 183 G CA 0.250 45.437 45.100 0.145 0.000 0.985 183 G HN 0.577 nan 8.290 nan 0.000 0.555 184 V N 0.593 120.344 119.914 -0.272 0.000 2.688 184 V HA -0.044 4.076 4.120 -0.001 0.000 0.256 184 V C 1.930 177.825 176.094 -0.330 0.000 1.084 184 V CA 2.646 64.653 62.300 -0.488 0.000 1.103 184 V CB -0.400 30.878 31.823 -0.908 0.000 0.688 184 V HN 0.570 nan 8.190 nan 0.000 0.480 185 W N -1.094 120.263 121.300 0.094 0.000 3.330 185 W HA 0.387 5.046 4.660 -0.001 0.000 0.348 185 W C 2.004 178.474 176.519 -0.081 0.000 1.205 185 W CA 0.276 57.650 57.345 0.047 0.000 1.841 185 W CB -0.567 28.910 29.460 0.027 0.000 1.084 185 W HN 0.396 nan 8.180 nan 0.000 0.665 186 A N 0.655 123.446 122.820 -0.048 0.000 2.015 186 A HA -0.001 4.318 4.320 -0.001 0.000 0.219 186 A C 2.351 179.825 177.584 -0.184 0.000 1.163 186 A CA 1.824 53.701 52.037 -0.267 0.000 0.646 186 A CB -0.976 17.444 19.000 -0.967 0.000 0.806 186 A HN 0.250 nan 8.150 nan 0.000 0.448 187 G N -0.395 108.344 108.800 -0.102 0.000 2.448 187 G HA2 0.014 3.973 3.960 -0.001 0.000 0.219 187 G HA3 0.014 3.973 3.960 -0.001 0.000 0.219 187 G C 1.542 176.414 174.900 -0.048 0.000 1.127 187 G CA 1.099 46.173 45.100 -0.043 0.000 0.766 187 G HN 0.781 nan 8.290 nan 0.000 0.552 188 A N -0.141 122.646 122.820 -0.054 0.000 2.172 188 A HA 0.304 4.624 4.320 -0.001 0.000 0.216 188 A C 2.201 179.704 177.584 -0.135 0.000 1.154 188 A CA 0.731 52.718 52.037 -0.082 0.000 0.701 188 A CB -0.131 18.828 19.000 -0.068 0.000 0.789 188 A HN 0.391 nan 8.150 nan 0.000 0.465 189 L N -2.342 118.770 121.223 -0.186 0.000 2.470 189 L HA 0.217 4.556 4.340 -0.001 0.000 0.219 189 L C 0.907 177.645 176.870 -0.220 0.000 1.071 189 L CA 0.311 54.915 54.840 -0.394 0.000 0.850 189 L CB 0.375 41.973 42.059 -0.768 0.000 1.040 189 L HN 0.541 nan 8.230 nan 0.000 0.475 190 Q N 0.868 120.655 119.800 -0.023 0.000 2.418 190 Q HA 0.189 4.528 4.340 -0.001 0.000 0.240 190 Q C -0.795 175.242 176.000 0.062 0.000 0.859 190 Q CA -0.625 55.244 55.803 0.109 0.000 0.916 190 Q CB 1.589 30.516 28.738 0.316 0.000 1.448 190 Q HN 0.234 nan 8.270 nan 0.000 0.439 191 R N 2.060 122.586 120.500 0.044 0.000 2.585 191 R HA 0.146 4.485 4.340 -0.001 0.000 0.275 191 R C -0.972 175.359 176.300 0.052 0.000 1.018 191 R CA 0.451 56.570 56.100 0.032 0.000 1.072 191 R CB 0.543 30.857 30.300 0.024 0.000 0.953 191 R HN 0.408 nan 8.270 nan 0.000 0.419 192 D N 4.326 124.759 120.400 0.056 0.000 2.328 192 D HA 0.206 4.846 4.640 -0.001 0.000 0.243 192 D C -1.914 174.435 176.300 0.081 0.000 1.324 192 D CA -2.140 51.910 54.000 0.083 0.000 0.966 192 D CB 1.745 42.627 40.800 0.138 0.000 1.324 192 D HN 0.466 nan 8.370 nan 0.000 0.549 193 P HA -0.005 nan 4.420 nan 0.000 0.230 193 P C 1.393 178.737 177.300 0.073 0.000 1.158 193 P CA 0.275 63.415 63.100 0.066 0.000 0.769 193 P CB 0.580 32.312 31.700 0.053 0.000 0.807 194 L N -1.495 119.776 121.223 0.080 0.000 2.554 194 L HA 0.087 4.427 4.340 -0.001 0.000 0.226 194 L C 1.111 178.039 176.870 0.097 0.000 1.137 194 L CA -0.131 54.758 54.840 0.081 0.000 0.863 194 L CB -0.220 41.882 42.059 0.073 0.000 0.985 194 L HN 0.009 nan 8.230 nan 0.000 0.451 195 L N 1.467 122.756 121.223 0.110 0.000 2.282 195 L HA 0.345 4.684 4.340 -0.001 0.000 0.288 195 L C -0.247 176.661 176.870 0.062 0.000 1.033 195 L CA 0.138 55.045 54.840 0.112 0.000 0.807 195 L CB 0.910 43.063 42.059 0.157 0.000 1.209 195 L HN 0.113 nan 8.230 nan 0.000 0.423 196 Q N 5.159 124.964 119.800 0.008 0.000 2.511 196 Q HA 0.645 4.984 4.340 -0.001 0.000 0.289 196 Q C -3.049 172.793 176.000 -0.264 0.000 1.021 196 Q CA -2.156 53.593 55.803 -0.089 0.000 0.785 196 Q CB 2.183 30.898 28.738 -0.038 0.000 1.472 196 Q HN 0.344 nan 8.270 nan 0.000 0.411 197 P HA 0.201 nan 4.420 nan 0.000 0.284 197 P C -0.404 176.608 177.300 -0.481 0.000 1.253 197 P CA -0.030 62.652 63.100 -0.696 0.000 0.800 197 P CB 1.011 31.847 31.700 -1.440 0.000 0.961 198 G N 3.202 111.758 108.800 -0.407 0.000 3.102 198 G HA2 0.211 4.170 3.960 -0.001 0.000 0.345 198 G HA3 0.211 4.170 3.960 -0.001 0.000 0.345 198 G C 0.040 174.637 174.900 -0.504 0.000 1.200 198 G CA -0.548 44.114 45.100 -0.731 0.000 1.163 198 G HN 0.421 nan 8.290 nan 0.000 0.465 199 R N 1.633 121.905 120.500 -0.381 0.000 2.484 199 R HA 0.354 4.694 4.340 -0.001 0.000 0.293 199 R C 0.335 176.510 176.300 -0.209 0.000 1.023 199 R CA 0.360 56.357 56.100 -0.172 0.000 1.037 199 R CB 0.436 30.713 30.300 -0.038 0.000 0.951 199 R HN 0.447 nan 8.270 nan 0.000 0.418 200 G N 2.556 111.242 108.800 -0.190 0.000 2.533 200 G HA2 0.344 4.304 3.960 -0.001 0.000 0.304 200 G HA3 0.344 4.304 3.960 -0.001 0.000 0.304 200 G C -1.648 173.189 174.900 -0.104 0.000 1.263 200 G CA -0.475 44.568 45.100 -0.094 0.000 0.964 200 G HN 0.577 nan 8.290 nan 0.000 0.479 201 Q N -0.600 119.176 119.800 -0.041 0.000 2.397 201 Q HA 0.691 5.030 4.340 -0.001 0.000 0.275 201 Q C -1.240 174.752 176.000 -0.015 0.000 1.090 201 Q CA -0.836 54.948 55.803 -0.032 0.000 0.809 201 Q CB 2.497 31.227 28.738 -0.013 0.000 1.362 201 Q HN 0.721 nan 8.270 nan 0.000 0.431 202 I N -1.293 119.274 120.570 -0.005 0.000 2.994 202 I HA 0.580 4.750 4.170 -0.001 0.000 0.306 202 I C -1.280 174.843 176.117 0.010 0.000 1.195 202 I CA -0.969 60.332 61.300 0.001 0.000 1.001 202 I CB 2.295 40.325 38.000 0.051 0.000 1.244 202 I HN 0.542 nan 8.210 nan 0.000 0.437 203 M N 2.760 122.365 119.600 0.009 0.000 2.528 203 M HA 0.559 5.038 4.480 -0.001 0.000 0.321 203 M C -0.929 175.398 176.300 0.044 0.000 1.153 203 M CA -0.648 54.668 55.300 0.026 0.000 0.951 203 M CB 2.273 34.885 32.600 0.021 0.000 1.705 203 M HN 0.493 nan 8.290 nan 0.000 0.451 204 K N 1.845 122.272 120.400 0.045 0.000 2.274 204 K HA 0.727 5.046 4.320 -0.001 0.000 0.262 204 K C -1.394 175.235 176.600 0.048 0.000 0.961 204 K CA -0.695 55.619 56.287 0.045 0.000 0.833 204 K CB 2.621 35.145 32.500 0.039 0.000 1.102 204 K HN 0.400 nan 8.250 nan 0.000 0.436 205 V N 1.696 121.637 119.914 0.045 0.000 2.914 205 V HA 0.131 4.250 4.120 -0.001 0.000 0.314 205 V C -1.240 174.853 176.094 -0.002 0.000 1.084 205 V CA -0.782 61.550 62.300 0.054 0.000 0.963 205 V CB 2.384 34.279 31.823 0.119 0.000 1.025 205 V HN 0.735 nan 8.190 nan 0.000 0.432 206 D N 3.380 123.784 120.400 0.007 0.000 2.411 206 D HA 0.626 5.265 4.640 -0.001 0.000 0.225 206 D C -0.035 176.177 176.300 -0.148 0.000 1.156 206 D CA 0.232 54.211 54.000 -0.035 0.000 0.874 206 D CB 1.051 41.869 40.800 0.029 0.000 1.034 206 D HN 0.742 nan 8.370 nan 0.000 0.502 207 A N 4.984 127.572 122.820 -0.387 0.000 3.453 207 A HA 0.318 4.637 4.320 -0.001 0.000 0.262 207 A C -2.017 174.969 177.584 -0.998 0.000 1.026 207 A CA -0.768 50.602 52.037 -1.113 0.000 0.938 207 A CB 0.775 19.195 19.000 -0.968 0.000 1.246 207 A HN 0.426 nan 8.150 nan 0.000 0.546 208 P HA -0.091 nan 4.420 nan 0.000 0.234 208 P C 0.815 178.077 177.300 -0.065 0.000 1.167 208 P CA 0.626 63.623 63.100 -0.172 0.000 0.763 208 P CB -0.363 31.331 31.700 -0.010 0.000 0.835 209 W N -1.326 119.987 121.300 0.021 0.000 3.256 209 W HA 0.313 4.973 4.660 -0.001 0.000 0.269 209 W C 0.473 177.008 176.519 0.026 0.000 1.310 209 W CA -0.377 56.979 57.345 0.018 0.000 1.673 209 W CB -1.016 28.458 29.460 0.023 0.000 1.115 209 W HN -0.304 nan 8.180 nan 0.000 0.686 210 M N 2.754 122.150 119.600 -0.340 0.000 2.077 210 M HA 0.196 4.675 4.480 -0.001 0.000 0.348 210 M C 0.393 176.643 176.300 -0.082 0.000 1.252 210 M CA 0.220 55.411 55.300 -0.181 0.000 1.096 210 M CB 1.176 33.593 32.600 -0.306 0.000 1.568 210 M HN -0.065 nan 8.290 nan 0.000 0.456 211 K N 1.244 121.602 120.400 -0.071 0.000 2.373 211 K HA 0.235 4.555 4.320 -0.001 0.000 0.200 211 K C 0.283 176.715 176.600 -0.280 0.000 1.054 211 K CA 0.405 56.578 56.287 -0.189 0.000 1.065 211 K CB 0.644 32.973 32.500 -0.285 0.000 0.886 211 K HN 0.605 nan 8.250 nan 0.000 0.546 212 H N 0.098 119.237 119.070 0.114 0.000 2.731 212 H HA 0.295 4.851 4.556 -0.001 0.000 0.368 212 H C -0.227 175.163 175.328 0.104 0.000 1.168 212 H CA -1.075 55.005 56.048 0.053 0.000 1.181 212 H CB 1.282 31.120 29.762 0.128 0.000 1.743 212 H HN -0.110 nan 8.280 nan 0.000 0.547 213 F N 0.035 120.099 119.950 0.191 0.000 2.377 213 F HA 0.677 5.203 4.527 -0.001 0.000 0.328 213 F C -0.481 175.409 175.800 0.150 0.000 1.094 213 F CA -1.051 57.020 58.000 0.119 0.000 1.093 213 F CB 0.625 39.642 39.000 0.028 0.000 1.214 213 F HN 0.244 nan 8.300 nan 0.000 0.518 214 I N 3.939 124.714 120.570 0.342 0.000 2.529 214 I HA 0.291 4.461 4.170 -0.001 0.000 0.284 214 I C -1.298 174.884 176.117 0.108 0.000 1.088 214 I CA -0.515 60.872 61.300 0.144 0.000 1.062 214 I CB 1.813 39.807 38.000 -0.010 0.000 1.218 214 I HN 0.532 nan 8.210 nan 0.000 0.442 215 L N 5.598 126.859 121.223 0.063 0.000 2.313 215 L HA 0.572 4.911 4.340 -0.001 0.000 0.283 215 L C 0.327 176.973 176.870 -0.375 0.000 1.013 215 L CA -0.543 54.248 54.840 -0.082 0.000 0.816 215 L CB 2.007 44.056 42.059 -0.016 0.000 1.236 215 L HN 0.613 nan 8.230 nan 0.000 0.419 216 T N -1.687 112.584 114.554 -0.472 0.000 2.929 216 T HA 0.494 4.843 4.350 -0.001 0.000 0.284 216 T C -0.316 173.961 174.700 -0.706 0.000 1.014 216 T CA -0.689 61.018 62.100 -0.654 0.000 1.051 216 T CB 1.502 70.054 68.868 -0.527 0.000 1.028 216 T HN 0.457 nan 8.240 nan 0.000 0.485 217 H N 1.388 120.222 119.070 -0.394 0.000 2.609 217 H HA 0.494 5.049 4.556 -0.001 0.000 0.344 217 H C -1.290 174.085 175.328 0.079 0.000 1.040 217 H CA -0.655 55.284 56.048 -0.181 0.000 1.216 217 H CB 2.070 31.649 29.762 -0.305 0.000 1.529 217 H HN 0.684 nan 8.280 nan 0.000 0.519 218 D N 4.228 124.744 120.400 0.194 0.000 2.575 218 D HA 0.153 4.792 4.640 -0.001 0.000 0.250 218 D C -1.876 174.507 176.300 0.138 0.000 1.279 218 D CA -2.026 52.115 54.000 0.235 0.000 0.925 218 D CB 2.503 43.431 40.800 0.213 0.000 1.261 218 D HN 0.173 nan 8.370 nan 0.000 0.567 219 P HA -0.105 nan 4.420 nan 0.000 0.218 219 P C 0.965 178.289 177.300 0.040 0.000 1.149 219 P CA 0.797 63.939 63.100 0.070 0.000 0.817 219 P CB 0.727 32.467 31.700 0.066 0.000 0.785 220 E N 0.035 120.260 120.200 0.041 0.000 2.077 220 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 220 E C 2.173 178.793 176.600 0.033 0.000 0.989 220 E CA 0.996 57.412 56.400 0.026 0.000 0.800 220 E CB -0.145 29.562 29.700 0.011 0.000 0.746 220 E HN 0.353 nan 8.360 nan 0.000 0.452 221 R N -0.156 120.370 120.500 0.044 0.000 2.128 221 R HA 0.144 4.484 4.340 -0.001 0.000 0.211 221 R C 1.160 177.477 176.300 0.029 0.000 1.067 221 R CA 0.814 56.943 56.100 0.049 0.000 1.010 221 R CB 0.266 30.603 30.300 0.062 0.000 0.922 221 R HN 0.176 nan 8.270 nan 0.000 0.457 222 G N 1.700 110.498 108.800 -0.003 0.000 2.707 222 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.686 222 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.686 222 G C -0.342 174.459 174.900 -0.165 0.000 1.315 222 G CA -0.421 44.630 45.100 -0.082 0.000 0.832 222 G HN 0.244 nan 8.290 nan 0.000 0.573 223 I N 0.653 121.025 120.570 -0.330 0.000 3.075 223 I HA 0.136 4.306 4.170 -0.001 0.000 0.320 223 I C 1.514 177.339 176.117 -0.486 0.000 1.211 223 I CA 1.773 62.722 61.300 -0.585 0.000 1.463 223 I CB -0.315 37.124 38.000 -0.936 0.000 1.308 223 I HN 1.204 nan 8.210 nan 0.000 0.553 224 Y N 2.184 122.414 120.300 -0.116 0.000 4.819 224 Y HA -0.338 4.211 4.550 -0.001 0.000 0.230 224 Y C 1.189 177.201 175.900 0.186 0.000 1.009 224 Y CA 0.928 59.080 58.100 0.088 0.000 1.971 224 Y CB -1.898 36.664 38.460 0.170 0.000 1.587 224 Y HN 0.769 nan 8.280 nan 0.000 0.587 225 N N 0.427 119.233 118.700 0.177 0.000 2.235 225 N HA 0.168 4.907 4.740 -0.001 0.000 0.231 225 N C -0.452 175.115 175.510 0.094 0.000 1.177 225 N CA 0.525 53.676 53.050 0.168 0.000 0.874 225 N CB 0.568 39.151 38.487 0.161 0.000 1.097 225 N HN 0.309 nan 8.380 nan 0.000 0.518 226 S N -1.176 114.565 115.700 0.069 0.000 2.599 226 S HA 0.686 5.156 4.470 -0.001 0.000 0.287 226 S C -3.012 171.591 174.600 0.004 0.000 1.105 226 S CA -1.453 56.769 58.200 0.037 0.000 0.899 226 S CB 1.890 65.110 63.200 0.033 0.000 1.100 226 S HN -0.137 nan 8.310 nan 0.000 0.482 227 P HA 0.186 nan 4.420 nan 0.000 0.260 227 P C -1.169 176.100 177.300 -0.051 0.000 1.172 227 P CA 0.398 63.442 63.100 -0.093 0.000 0.760 227 P CB -0.362 31.314 31.700 -0.041 0.000 0.773 228 Y N 1.909 122.185 120.300 -0.041 0.000 2.545 228 Y HA 0.807 5.357 4.550 -0.001 0.000 0.348 228 Y C -1.069 174.831 175.900 -0.000 0.000 1.002 228 Y CA -1.824 56.254 58.100 -0.037 0.000 1.039 228 Y CB 1.218 39.657 38.460 -0.035 0.000 1.271 228 Y HN 0.131 nan 8.280 nan 0.000 0.467 229 I N 4.282 125.001 120.570 0.249 0.000 2.478 229 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 229 I C -1.200 175.062 176.117 0.241 0.000 1.042 229 I CA -0.714 60.696 61.300 0.184 0.000 1.067 229 I CB 2.038 40.103 38.000 0.108 0.000 1.233 229 I HN 0.613 nan 8.210 nan 0.000 0.431 230 I N 7.469 128.168 120.570 0.215 0.000 2.517 230 I HA 0.313 4.482 4.170 -0.001 0.000 0.280 230 I C -2.565 173.645 176.117 0.155 0.000 1.061 230 I CA -1.802 59.613 61.300 0.192 0.000 1.091 230 I CB 1.983 40.049 38.000 0.110 0.000 1.205 230 I HN 0.185 nan 8.210 nan 0.000 0.459 231 P HA 0.152 nan 4.420 nan 0.000 0.268 231 P C 0.191 177.613 177.300 0.203 0.000 1.204 231 P CA 0.121 63.292 63.100 0.119 0.000 0.768 231 P CB 0.982 32.737 31.700 0.092 0.000 0.842 232 G N 0.863 109.757 108.800 0.158 0.000 2.938 232 G HA2 0.408 4.368 3.960 -0.001 0.000 0.258 232 G HA3 0.408 4.368 3.960 -0.001 0.000 0.258 232 G C 0.917 175.853 174.900 0.060 0.000 1.356 232 G CA -0.182 45.062 45.100 0.240 0.000 1.052 232 G HN 0.407 nan 8.290 nan 0.000 0.550 233 T N -2.390 112.178 114.554 0.024 0.000 2.851 233 T HA -0.019 4.330 4.350 -0.001 0.000 0.262 233 T C 1.537 176.190 174.700 -0.079 0.000 1.043 233 T CA 1.213 63.229 62.100 -0.140 0.000 1.140 233 T CB 0.053 68.869 68.868 -0.086 0.000 0.872 233 T HN 0.290 nan 8.240 nan 0.000 0.446 234 Q N 0.128 119.916 119.800 -0.021 0.000 2.246 234 Q HA 0.402 4.742 4.340 -0.001 0.000 0.222 234 Q C -0.010 175.980 176.000 -0.016 0.000 0.851 234 Q CA 0.291 56.083 55.803 -0.019 0.000 0.945 234 Q CB 1.491 30.230 28.738 0.001 0.000 1.122 234 Q HN 0.455 nan 8.270 nan 0.000 0.508 235 T N -0.417 114.129 114.554 -0.012 0.000 2.831 235 T HA 0.303 4.653 4.350 -0.001 0.000 0.333 235 T C -1.524 173.172 174.700 -0.006 0.000 1.684 235 T CA -0.406 61.688 62.100 -0.011 0.000 1.049 235 T CB 1.980 70.855 68.868 0.012 0.000 1.518 235 T HN -0.240 nan 8.240 nan 0.000 0.491 236 V N 2.903 122.802 119.914 -0.025 0.000 2.394 236 V HA 0.440 4.560 4.120 -0.001 0.000 0.282 236 V C 0.455 176.570 176.094 0.034 0.000 1.031 236 V CA -0.434 61.861 62.300 -0.009 0.000 0.881 236 V CB 1.636 33.410 31.823 -0.082 0.000 0.982 236 V HN 1.007 nan 8.190 nan 0.000 0.451 237 T N 6.999 121.597 114.554 0.074 0.000 2.794 237 T HA 0.475 4.825 4.350 -0.001 0.000 0.296 237 T C -0.397 174.368 174.700 0.107 0.000 0.949 237 T CA -0.186 61.974 62.100 0.101 0.000 1.101 237 T CB 0.474 69.430 68.868 0.146 0.000 0.905 237 T HN 0.181 nan 8.240 nan 0.000 0.516 238 L N 3.674 124.927 121.223 0.050 0.000 2.313 238 L HA 0.767 5.107 4.340 -0.001 0.000 0.283 238 L C 0.653 177.426 176.870 -0.162 0.000 1.013 238 L CA 0.138 54.958 54.840 -0.033 0.000 0.816 238 L CB 1.244 43.304 42.059 0.002 0.000 1.236 238 L HN 0.868 nan 8.230 nan 0.000 0.419 239 G N 0.634 109.118 108.800 -0.527 0.000 2.911 239 G HA2 0.626 4.585 3.960 -0.001 0.000 0.299 239 G HA3 0.626 4.585 3.960 -0.001 0.000 0.299 239 G C -0.259 174.057 174.900 -0.973 0.000 1.283 239 G CA -0.204 44.396 45.100 -0.833 0.000 0.805 239 G HN 0.880 nan 8.290 nan 0.000 0.548 240 G N -0.886 107.460 108.800 -0.757 0.000 2.334 240 G HA2 0.171 4.130 3.960 -0.001 0.000 0.222 240 G HA3 0.171 4.130 3.960 -0.001 0.000 0.222 240 G C -0.586 174.306 174.900 -0.012 0.000 1.077 240 G CA -0.289 44.645 45.100 -0.276 0.000 0.861 240 G HN 0.686 nan 8.290 nan 0.000 0.508 241 I N 0.670 121.282 120.570 0.070 0.000 2.478 241 I HA 0.621 4.791 4.170 -0.001 0.000 0.287 241 I C -1.160 175.103 176.117 0.242 0.000 1.042 241 I CA -1.308 60.065 61.300 0.122 0.000 1.067 241 I CB 1.541 39.569 38.000 0.047 0.000 1.233 241 I HN 0.138 nan 8.210 nan 0.000 0.431 242 F N 6.087 126.094 119.950 0.095 0.000 2.579 242 F HA 0.460 4.987 4.527 -0.001 0.000 0.325 242 F C -0.764 175.080 175.800 0.073 0.000 1.162 242 F CA -0.171 57.894 58.000 0.108 0.000 0.946 242 F CB 1.406 40.520 39.000 0.190 0.000 1.211 242 F HN 0.422 nan 8.300 nan 0.000 0.447 243 Q N 6.723 126.296 119.800 -0.378 0.000 2.490 243 Q HA 0.321 4.660 4.340 -0.001 0.000 0.255 243 Q C -1.299 174.488 176.000 -0.356 0.000 0.997 243 Q CA -0.950 54.725 55.803 -0.214 0.000 0.709 243 Q CB 2.325 31.014 28.738 -0.081 0.000 1.255 243 Q HN 0.659 nan 8.270 nan 0.000 0.486 244 L N 1.521 122.580 121.223 -0.273 0.000 2.455 244 L HA 0.311 4.650 4.340 -0.001 0.000 0.272 244 L C 1.177 177.964 176.870 -0.139 0.000 1.174 244 L CA 1.903 56.617 54.840 -0.210 0.000 0.869 244 L CB 0.358 42.454 42.059 0.061 0.000 1.130 244 L HN 0.861 nan 8.230 nan 0.000 0.474 245 G N 2.763 111.434 108.800 -0.215 0.000 2.205 245 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 245 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 245 G C 0.412 175.190 174.900 -0.204 0.000 0.980 245 G CA 0.269 45.264 45.100 -0.175 0.000 0.632 245 G HN 0.802 nan 8.290 nan 0.000 0.533 246 N N 0.091 118.659 118.700 -0.219 0.000 2.411 246 N HA 0.352 5.092 4.740 -0.001 0.000 0.259 246 N C 0.306 175.727 175.510 -0.149 0.000 1.103 246 N CA -0.715 52.285 53.050 -0.083 0.000 0.954 246 N CB 0.191 38.670 38.487 -0.012 0.000 1.085 246 N HN 0.335 nan 8.380 nan 0.000 0.485 247 W N 1.891 123.154 121.300 -0.062 0.000 3.223 247 W HA 0.260 4.919 4.660 -0.001 0.000 0.389 247 W C 0.857 177.425 176.519 0.082 0.000 1.118 247 W CA -0.475 56.722 57.345 -0.247 0.000 1.902 247 W CB 0.338 29.644 29.460 -0.257 0.000 1.094 247 W HN 0.389 nan 8.180 nan 0.000 0.666 248 S N 1.713 117.659 115.700 0.410 0.000 2.422 248 S HA 0.046 4.516 4.470 -0.001 0.000 0.283 248 S C 0.250 175.106 174.600 0.428 0.000 1.163 248 S CA -0.313 58.103 58.200 0.361 0.000 1.054 248 S CB 0.288 63.611 63.200 0.205 0.000 0.967 248 S HN 0.256 nan 8.310 nan 0.000 0.499 249 E N 4.964 125.430 120.200 0.444 0.000 2.122 249 E HA 0.329 4.678 4.350 -0.001 0.000 0.288 249 E C -1.067 175.609 176.600 0.127 0.000 1.260 249 E CA -0.315 56.237 56.400 0.254 0.000 1.344 249 E CB 0.072 29.995 29.700 0.373 0.000 1.337 249 E HN 0.527 nan 8.360 nan 0.000 0.484 250 L N 2.411 123.683 121.223 0.081 0.000 2.526 250 L HA 0.389 4.729 4.340 -0.001 0.000 0.263 250 L C -1.547 175.343 176.870 0.033 0.000 0.943 250 L CA -0.742 54.132 54.840 0.057 0.000 0.859 250 L CB 1.721 43.824 42.059 0.072 0.000 1.313 250 L HN 0.034 nan 8.230 nan 0.000 0.406 251 N N 2.891 121.604 118.700 0.022 0.000 2.483 251 N HA 0.125 4.864 4.740 -0.001 0.000 0.264 251 N C -0.649 174.878 175.510 0.028 0.000 1.197 251 N CA 0.262 53.325 53.050 0.023 0.000 0.927 251 N CB 0.417 38.920 38.487 0.026 0.000 1.065 251 N HN 0.694 nan 8.380 nan 0.000 0.461 252 N N 2.320 121.043 118.700 0.038 0.000 2.419 252 N HA 0.190 4.929 4.740 -0.001 0.000 0.277 252 N C 1.251 176.792 175.510 0.052 0.000 1.006 252 N CA -0.570 52.504 53.050 0.040 0.000 0.923 252 N CB 0.728 39.242 38.487 0.045 0.000 1.140 252 N HN 0.329 nan 8.380 nan 0.000 0.488 253 I N 2.314 122.895 120.570 0.019 0.000 2.151 253 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 253 I C 1.802 177.958 176.117 0.065 0.000 1.080 253 I CA 1.587 62.886 61.300 -0.001 0.000 1.339 253 I CB -0.612 37.363 38.000 -0.043 0.000 1.039 253 I HN 0.738 nan 8.210 nan 0.000 0.409 254 Q N 0.215 120.050 119.800 0.060 0.000 2.096 254 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 254 Q C 1.808 177.868 176.000 0.099 0.000 0.982 254 Q CA 1.649 57.496 55.803 0.075 0.000 0.850 254 Q CB -0.762 28.011 28.738 0.057 0.000 0.901 254 Q HN 0.534 nan 8.270 nan 0.000 0.422 255 D N -0.222 120.234 120.400 0.094 0.000 2.144 255 D HA -0.127 4.512 4.640 -0.001 0.000 0.200 255 D C 1.891 178.260 176.300 0.115 0.000 0.978 255 D CA 1.246 55.298 54.000 0.086 0.000 0.833 255 D CB -0.423 40.413 40.800 0.061 0.000 0.961 255 D HN 0.515 nan 8.370 nan 0.000 0.470 256 H N 1.049 120.139 119.070 0.033 0.000 2.289 256 H HA -0.130 4.425 4.556 -0.001 0.000 0.296 256 H C 1.741 177.127 175.328 0.096 0.000 1.091 256 H CA 2.121 58.195 56.048 0.043 0.000 1.274 256 H CB 0.145 29.908 29.762 0.002 0.000 1.364 256 H HN -0.047 nan 8.280 nan 0.000 0.490 257 N N -0.384 118.510 118.700 0.323 0.000 2.120 257 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 257 N C 1.912 177.534 175.510 0.186 0.000 1.024 257 N CA 1.740 54.960 53.050 0.283 0.000 0.852 257 N CB -0.655 37.959 38.487 0.211 0.000 1.003 257 N HN 0.458 nan 8.380 nan 0.000 0.424 258 T N 1.762 116.390 114.554 0.123 0.000 2.708 258 T HA -0.007 4.343 4.350 -0.001 0.000 0.266 258 T C 2.136 176.864 174.700 0.046 0.000 1.037 258 T CA 0.736 62.882 62.100 0.077 0.000 1.146 258 T CB -0.172 68.731 68.868 0.058 0.000 0.865 258 T HN 0.170 nan 8.240 nan 0.000 0.435 259 I N -0.042 120.545 120.570 0.028 0.000 2.142 259 I HA -0.168 4.001 4.170 -0.001 0.000 0.240 259 I C 2.491 178.614 176.117 0.011 0.000 1.078 259 I CA 1.328 62.613 61.300 -0.025 0.000 1.343 259 I CB -0.338 37.628 38.000 -0.056 0.000 1.046 259 I HN 0.447 nan 8.210 nan 0.000 0.405 260 W N 2.215 123.417 121.300 -0.162 0.000 2.335 260 W HA -0.236 4.424 4.660 -0.001 0.000 0.311 260 W C 2.132 178.620 176.519 -0.052 0.000 1.213 260 W CA 1.799 59.058 57.345 -0.144 0.000 1.274 260 W CB -0.064 29.275 29.460 -0.202 0.000 1.148 260 W HN 0.193 nan 8.180 nan 0.000 0.498 261 E N -0.624 119.582 120.200 0.011 0.000 2.158 261 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 261 E C 2.430 178.976 176.600 -0.091 0.000 0.982 261 E CA 0.965 57.323 56.400 -0.070 0.000 0.823 261 E CB -0.595 29.140 29.700 0.059 0.000 0.766 261 E HN 0.315 nan 8.360 nan 0.000 0.468 262 G N 0.439 109.206 108.800 -0.056 0.000 2.394 262 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.215 262 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.215 262 G C 1.638 176.494 174.900 -0.073 0.000 1.165 262 G CA 0.704 45.782 45.100 -0.038 0.000 0.784 262 G HN 0.306 nan 8.290 nan 0.000 0.535 263 C N -0.160 119.060 119.300 -0.132 0.000 2.450 263 C HA 0.026 4.486 4.460 -0.001 0.000 0.279 263 C C 3.029 177.899 174.990 -0.200 0.000 1.335 263 C CA 0.305 59.235 59.018 -0.146 0.000 1.749 263 C CB -1.124 26.520 27.740 -0.159 0.000 1.963 263 C HN 0.563 nan 8.230 nan 0.000 0.501 264 C N -0.033 119.058 119.300 -0.348 0.000 2.432 264 C HA -0.056 4.404 4.460 -0.001 0.000 0.280 264 C C 2.977 177.868 174.990 -0.165 0.000 1.353 264 C CA 0.783 59.584 59.018 -0.362 0.000 1.766 264 C CB -1.333 26.069 27.740 -0.563 0.000 1.924 264 C HN 0.578 nan 8.230 nan 0.000 0.509 265 R N 0.332 120.767 120.500 -0.109 0.000 2.062 265 R HA -0.020 4.319 4.340 -0.001 0.000 0.229 265 R C 2.259 178.574 176.300 0.025 0.000 1.128 265 R CA 1.040 57.123 56.100 -0.028 0.000 0.960 265 R CB -0.543 29.757 30.300 0.001 0.000 0.855 265 R HN 0.486 nan 8.270 nan 0.000 0.432 266 L N 0.443 121.688 121.223 0.037 0.000 2.042 266 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 266 L C 0.212 177.160 176.870 0.130 0.000 1.076 266 L CA 1.493 56.399 54.840 0.109 0.000 0.749 266 L CB 0.027 42.117 42.059 0.052 0.000 0.893 266 L HN 0.178 nan 8.230 nan 0.000 0.432 267 E N -1.465 118.767 120.200 0.053 0.000 2.502 267 E HA 0.197 4.546 4.350 -0.001 0.000 0.261 267 E C -2.083 174.527 176.600 0.016 0.000 0.974 267 E CA -1.505 54.931 56.400 0.060 0.000 0.795 267 E CB 1.455 31.219 29.700 0.107 0.000 1.385 267 E HN -0.106 nan 8.360 nan 0.000 0.400 268 P HA -0.178 nan 4.420 nan 0.000 0.220 268 P C 1.061 178.369 177.300 0.014 0.000 1.144 268 P CA 1.558 64.647 63.100 -0.018 0.000 0.800 268 P CB 0.091 31.781 31.700 -0.018 0.000 0.772 269 T N -3.721 110.881 114.554 0.081 0.000 2.962 269 T HA -0.089 4.260 4.350 -0.001 0.000 0.270 269 T C 1.588 176.466 174.700 0.297 0.000 1.088 269 T CA 0.659 62.851 62.100 0.154 0.000 1.127 269 T CB -0.963 68.062 68.868 0.261 0.000 0.883 269 T HN -0.095 nan 8.240 nan 0.000 0.493 270 L N 1.055 122.386 121.223 0.180 0.000 2.191 270 L HA 0.115 4.455 4.340 -0.001 0.000 0.212 270 L C 2.545 179.442 176.870 0.046 0.000 1.103 270 L CA 1.217 56.112 54.840 0.092 0.000 0.769 270 L CB -0.794 41.166 42.059 -0.165 0.000 0.908 270 L HN 0.284 nan 8.230 nan 0.000 0.438 271 K N -0.183 120.219 120.400 0.003 0.000 2.127 271 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 271 K C 0.866 177.657 176.600 0.318 0.000 1.047 271 K CA 1.425 57.776 56.287 0.107 0.000 0.927 271 K CB -0.163 32.382 32.500 0.075 0.000 0.716 271 K HN 0.430 nan 8.250 nan 0.000 0.450 272 N N 0.173 119.031 118.700 0.262 0.000 2.279 272 N HA 0.091 4.830 4.740 -0.001 0.000 0.226 272 N C -0.703 175.007 175.510 0.333 0.000 1.126 272 N CA 0.011 53.217 53.050 0.259 0.000 0.846 272 N CB 0.951 39.528 38.487 0.149 0.000 1.050 272 N HN 0.055 nan 8.380 nan 0.000 0.502 273 A N 1.072 124.147 122.820 0.425 0.000 2.362 273 A HA 0.249 4.569 4.320 -0.001 0.000 0.276 273 A C 0.628 178.391 177.584 0.299 0.000 1.153 273 A CA -0.440 51.828 52.037 0.384 0.000 0.813 273 A CB 0.762 19.939 19.000 0.295 0.000 1.081 273 A HN 0.149 nan 8.150 nan 0.000 0.507 274 R N 2.405 123.025 120.500 0.199 0.000 2.491 274 R HA 0.254 4.593 4.340 -0.001 0.000 0.283 274 R C -0.588 175.765 176.300 0.089 0.000 1.072 274 R CA -0.054 56.118 56.100 0.121 0.000 1.048 274 R CB 0.244 30.600 30.300 0.093 0.000 0.983 274 R HN 0.718 nan 8.270 nan 0.000 0.450 275 I N 5.820 126.411 120.570 0.035 0.000 2.416 275 I HA 0.003 4.172 4.170 -0.001 0.000 0.288 275 I C 1.147 177.275 176.117 0.018 0.000 1.051 275 I CA 0.117 61.425 61.300 0.013 0.000 1.375 275 I CB 1.054 39.020 38.000 -0.058 0.000 1.407 275 I HN 0.669 nan 8.210 nan 0.000 0.516 276 I N 4.268 124.854 120.570 0.027 0.000 3.445 276 I HA 0.302 4.472 4.170 -0.001 0.000 0.288 276 I C 1.059 177.188 176.117 0.021 0.000 1.198 276 I CA 0.263 61.577 61.300 0.023 0.000 1.417 276 I CB 0.431 38.446 38.000 0.025 0.000 1.205 276 I HN 0.723 nan 8.210 nan 0.000 0.448 277 G N 0.049 108.864 108.800 0.026 0.000 2.506 277 G HA2 0.494 4.454 3.960 -0.001 0.000 0.292 277 G HA3 0.494 4.454 3.960 -0.001 0.000 0.292 277 G C -1.713 173.208 174.900 0.034 0.000 1.425 277 G CA -0.422 44.694 45.100 0.027 0.000 0.788 277 G HN -0.079 nan 8.290 nan 0.000 0.490 278 E N -0.132 120.089 120.200 0.034 0.000 2.304 278 E HA 0.523 4.873 4.350 -0.001 0.000 0.277 278 E C -1.043 175.572 176.600 0.025 0.000 0.898 278 E CA -0.815 55.609 56.400 0.040 0.000 0.764 278 E CB 2.490 32.231 29.700 0.068 0.000 1.216 278 E HN 0.366 nan 8.360 nan 0.000 0.419 279 R N 1.083 121.591 120.500 0.014 0.000 2.668 279 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 279 R C -0.939 175.339 176.300 -0.036 0.000 1.019 279 R CA -0.658 55.439 56.100 -0.006 0.000 0.894 279 R CB 2.346 32.645 30.300 -0.001 0.000 1.228 279 R HN 0.463 nan 8.270 nan 0.000 0.460 280 T N 0.040 114.548 114.554 -0.077 0.000 2.945 280 T HA 0.817 5.166 4.350 -0.001 0.000 0.286 280 T C -0.099 174.430 174.700 -0.286 0.000 1.025 280 T CA -0.592 61.405 62.100 -0.171 0.000 1.039 280 T CB 2.012 70.773 68.868 -0.178 0.000 1.068 280 T HN 0.714 nan 8.240 nan 0.000 0.497 281 G N 0.454 108.979 108.800 -0.458 0.000 2.623 281 G HA2 0.597 4.556 3.960 -0.001 0.000 0.290 281 G HA3 0.597 4.556 3.960 -0.001 0.000 0.290 281 G C -2.062 172.370 174.900 -0.781 0.000 1.437 281 G CA -0.731 44.036 45.100 -0.555 0.000 0.798 281 G HN 0.465 nan 8.290 nan 0.000 0.488 282 F N 1.068 120.933 119.950 -0.141 0.000 2.347 282 F HA 0.521 5.047 4.527 -0.001 0.000 0.366 282 F C 1.009 176.621 175.800 -0.313 0.000 1.107 282 F CA -0.914 56.894 58.000 -0.319 0.000 1.058 282 F CB 1.613 40.309 39.000 -0.507 0.000 1.236 282 F HN 0.108 nan 8.300 nan 0.000 0.456 283 R N 4.100 124.527 120.500 -0.122 0.000 2.489 283 R HA 0.164 4.503 4.340 -0.001 0.000 0.287 283 R C -2.342 173.881 176.300 -0.129 0.000 1.053 283 R CA -1.387 54.646 56.100 -0.112 0.000 1.036 283 R CB 0.075 30.339 30.300 -0.061 0.000 0.966 283 R HN 0.245 nan 8.270 nan 0.000 0.432 284 P HA 0.057 nan 4.420 nan 0.000 0.247 284 P C -0.508 176.797 177.300 0.008 0.000 1.756 284 P CA -0.122 62.933 63.100 -0.075 0.000 1.117 284 P CB 0.484 32.179 31.700 -0.008 0.000 1.869 285 V N 4.811 124.738 119.914 0.021 0.000 2.555 285 V HA 0.303 4.423 4.120 -0.001 0.000 0.286 285 V C 0.917 177.082 176.094 0.119 0.000 1.044 285 V CA 0.246 62.626 62.300 0.132 0.000 1.026 285 V CB 0.340 32.306 31.823 0.239 0.000 0.981 285 V HN 0.472 nan 8.190 nan 0.000 0.480 286 R N 3.858 124.443 120.500 0.142 0.000 2.663 286 R HA 0.370 4.709 4.340 -0.001 0.000 0.267 286 R C -2.215 174.162 176.300 0.128 0.000 1.038 286 R CA -1.210 54.960 56.100 0.116 0.000 0.886 286 R CB 2.288 32.639 30.300 0.085 0.000 1.249 286 R HN 0.383 nan 8.270 nan 0.000 0.463 287 P HA -0.040 nan 4.420 nan 0.000 0.221 287 P C -0.644 176.704 177.300 0.081 0.000 1.150 287 P CA 1.063 64.225 63.100 0.103 0.000 0.800 287 P CB 0.407 32.151 31.700 0.073 0.000 0.787 288 Q N -1.442 118.387 119.800 0.048 0.000 2.416 288 Q HA 0.400 4.740 4.340 -0.001 0.000 0.281 288 Q C -0.536 175.448 176.000 -0.027 0.000 1.067 288 Q CA -0.970 54.846 55.803 0.021 0.000 0.809 288 Q CB 2.282 31.021 28.738 0.001 0.000 1.418 288 Q HN -0.055 nan 8.270 nan 0.000 0.411 289 I N 1.451 121.995 120.570 -0.043 0.000 2.752 289 I HA 0.025 4.194 4.170 -0.001 0.000 0.287 289 I C 0.541 176.546 176.117 -0.188 0.000 1.188 289 I CA 0.486 61.664 61.300 -0.203 0.000 1.427 289 I CB 0.277 38.123 38.000 -0.257 0.000 1.365 289 I HN 0.268 nan 8.210 nan 0.000 0.585 290 R N 6.099 126.375 120.500 -0.374 0.000 2.230 290 R HA 0.371 4.711 4.340 -0.001 0.000 0.337 290 R C -1.412 174.733 176.300 -0.259 0.000 1.063 290 R CA -0.710 55.162 56.100 -0.380 0.000 0.935 290 R CB 0.469 30.318 30.300 -0.751 0.000 1.121 290 R HN 0.381 nan 8.270 nan 0.000 0.486 291 L N 5.696 126.874 121.223 -0.075 0.000 2.417 291 L HA 0.372 4.712 4.340 -0.001 0.000 0.259 291 L C -1.163 175.730 176.870 0.038 0.000 1.023 291 L CA -0.067 54.760 54.840 -0.022 0.000 0.901 291 L CB 0.783 42.804 42.059 -0.065 0.000 1.227 291 L HN 0.759 nan 8.230 nan 0.000 0.454 292 E N 3.014 123.246 120.200 0.053 0.000 2.429 292 E HA 0.515 4.864 4.350 -0.001 0.000 0.280 292 E C -1.326 175.304 176.600 0.051 0.000 1.068 292 E CA -1.131 55.306 56.400 0.062 0.000 0.837 292 E CB 1.392 31.135 29.700 0.072 0.000 1.357 292 E HN 0.363 nan 8.360 nan 0.000 0.455 293 R N 0.324 120.834 120.500 0.017 0.000 2.532 293 R HA 0.518 4.858 4.340 -0.001 0.000 0.272 293 R C -0.414 175.876 176.300 -0.016 0.000 1.032 293 R CA -0.626 55.452 56.100 -0.038 0.000 1.089 293 R CB 1.131 31.403 30.300 -0.047 0.000 1.098 293 R HN 0.626 nan 8.270 nan 0.000 0.526 294 E N 1.234 121.384 120.200 -0.085 0.000 2.388 294 E HA 0.031 4.380 4.350 -0.001 0.000 0.289 294 E C -1.516 175.021 176.600 -0.105 0.000 0.944 294 E CA -0.611 55.757 56.400 -0.053 0.000 0.792 294 E CB 1.526 31.242 29.700 0.027 0.000 1.239 294 E HN 0.466 nan 8.360 nan 0.000 0.412 295 Q N 4.379 124.140 119.800 -0.065 0.000 2.331 295 Q HA 0.325 4.664 4.340 -0.001 0.000 0.257 295 Q C -0.018 175.950 176.000 -0.053 0.000 0.957 295 Q CA -0.732 55.028 55.803 -0.072 0.000 0.923 295 Q CB 1.506 30.211 28.738 -0.055 0.000 1.212 295 Q HN 0.395 nan 8.270 nan 0.000 0.443 296 L N 2.968 124.148 121.223 -0.072 0.000 2.397 296 L HA 0.131 4.471 4.340 -0.001 0.000 0.271 296 L C 1.461 178.323 176.870 -0.013 0.000 1.148 296 L CA 0.296 55.117 54.840 -0.032 0.000 0.825 296 L CB 1.058 43.096 42.059 -0.036 0.000 1.117 296 L HN 0.684 nan 8.230 nan 0.000 0.456 297 R N 1.446 121.952 120.500 0.009 0.000 2.055 297 R HA -0.050 4.289 4.340 -0.001 0.000 0.226 297 R C 0.419 176.725 176.300 0.009 0.000 1.135 297 R CA 0.976 57.080 56.100 0.007 0.000 0.959 297 R CB -0.448 29.861 30.300 0.015 0.000 0.854 297 R HN 0.869 nan 8.270 nan 0.000 0.431 298 T N -0.604 113.963 114.554 0.021 0.000 2.334 298 T HA -0.016 4.334 4.350 -0.001 0.000 0.575 298 T C 0.646 175.354 174.700 0.013 0.000 1.026 298 T CA 0.672 62.786 62.100 0.023 0.000 3.786 298 T CB -1.647 67.243 68.868 0.037 0.000 0.850 298 T HN 0.756 nan 8.240 nan 0.000 0.237 299 G N 4.935 113.741 108.800 0.010 0.000 2.632 299 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.224 299 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.224 299 G C -1.174 173.726 174.900 0.001 0.000 1.341 299 G CA -0.302 44.801 45.100 0.005 0.000 0.880 299 G HN 0.796 nan 8.290 nan 0.000 0.566 300 P HA 0.153 nan 4.420 nan 0.000 0.237 300 P C 0.665 177.960 177.300 -0.009 0.000 1.178 300 P CA 1.582 64.679 63.100 -0.005 0.000 0.766 300 P CB -0.064 31.633 31.700 -0.005 0.000 0.876 301 S N -0.877 114.818 115.700 -0.009 0.000 2.502 301 S HA 0.401 4.871 4.470 -0.001 0.000 0.304 301 S C -0.382 174.208 174.600 -0.016 0.000 1.097 301 S CA -0.929 57.263 58.200 -0.015 0.000 1.045 301 S CB 1.233 64.424 63.200 -0.015 0.000 1.019 301 S HN -0.085 nan 8.310 nan 0.000 0.481 302 N N 1.422 120.107 118.700 -0.024 0.000 2.498 302 N HA 0.375 5.114 4.740 -0.001 0.000 0.287 302 N C -0.818 174.667 175.510 -0.042 0.000 1.097 302 N CA -0.328 52.704 53.050 -0.029 0.000 0.973 302 N CB 1.296 39.764 38.487 -0.032 0.000 1.153 302 N HN 0.579 nan 8.380 nan 0.000 0.472 303 T N 1.582 116.108 114.554 -0.047 0.000 2.824 303 T HA 0.188 4.538 4.350 -0.001 0.000 0.280 303 T C -0.223 174.417 174.700 -0.100 0.000 0.995 303 T CA -0.682 61.379 62.100 -0.065 0.000 1.009 303 T CB 1.497 70.336 68.868 -0.049 0.000 0.955 303 T HN 0.284 nan 8.240 nan 0.000 0.452 304 E N 2.096 122.227 120.200 -0.115 0.000 2.313 304 E HA 0.423 4.773 4.350 -0.001 0.000 0.276 304 E C -0.691 175.798 176.600 -0.186 0.000 1.031 304 E CA -0.297 56.016 56.400 -0.144 0.000 0.857 304 E CB 1.685 31.296 29.700 -0.148 0.000 1.040 304 E HN 0.281 nan 8.360 nan 0.000 0.408 305 V N 4.611 124.375 119.914 -0.250 0.000 2.638 305 V HA 0.401 4.521 4.120 -0.001 0.000 0.306 305 V C -0.021 175.858 176.094 -0.359 0.000 1.052 305 V CA -0.696 61.371 62.300 -0.387 0.000 0.885 305 V CB 1.666 33.091 31.823 -0.664 0.000 0.999 305 V HN 0.490 nan 8.190 nan 0.000 0.424 306 I N 4.011 124.414 120.570 -0.278 0.000 2.328 306 I HA 0.430 4.600 4.170 -0.001 0.000 0.287 306 I C -0.322 175.692 176.117 -0.172 0.000 1.012 306 I CA -0.466 60.729 61.300 -0.176 0.000 1.195 306 I CB 0.873 38.843 38.000 -0.050 0.000 1.350 306 I HN 0.644 nan 8.210 nan 0.000 0.464 307 H N 4.692 123.773 119.070 0.018 0.000 2.580 307 H HA 0.291 4.846 4.556 -0.001 0.000 0.322 307 H C -0.100 175.267 175.328 0.065 0.000 1.082 307 H CA -0.202 55.910 56.048 0.107 0.000 1.383 307 H CB 0.788 30.614 29.762 0.107 0.000 1.450 307 H HN 0.421 nan 8.280 nan 0.000 0.505 308 N N 3.331 122.210 118.700 0.299 0.000 2.675 308 N HA 0.114 4.854 4.740 -0.001 0.000 0.254 308 N C -1.931 173.829 175.510 0.417 0.000 1.224 308 N CA -0.630 52.551 53.050 0.219 0.000 0.777 308 N CB 0.174 38.740 38.487 0.133 0.000 1.256 308 N HN 0.572 nan 8.380 nan 0.000 0.531 309 Y N -0.904 119.557 120.300 0.270 0.000 2.689 309 Y HA 0.689 5.238 4.550 -0.001 0.000 0.333 309 Y C 0.469 176.436 175.900 0.111 0.000 1.208 309 Y CA -0.915 57.353 58.100 0.280 0.000 1.055 309 Y CB 0.743 39.320 38.460 0.196 0.000 1.304 309 Y HN 0.282 nan 8.280 nan 0.000 0.455 310 G N 1.304 110.367 108.800 0.438 0.000 2.325 310 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.248 310 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.248 310 G C -0.677 174.195 174.900 -0.047 0.000 1.108 310 G CA 0.191 45.396 45.100 0.175 0.000 0.881 310 G HN 1.070 nan 8.290 nan 0.000 0.494 311 H N -0.201 118.804 119.070 -0.109 0.000 2.517 311 H HA 0.448 5.003 4.556 -0.001 0.000 0.282 311 H C 2.074 176.976 175.328 -0.710 0.000 1.023 311 H CA 1.077 56.902 56.048 -0.372 0.000 1.169 311 H CB 0.316 29.932 29.762 -0.243 0.000 1.454 311 H HN 1.308 nan 8.280 nan 0.000 0.556 312 G N 0.672 109.324 108.800 -0.247 0.000 2.634 312 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.309 312 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.309 312 G C 1.305 176.118 174.900 -0.145 0.000 1.265 312 G CA 0.220 45.254 45.100 -0.110 0.000 0.998 312 G HN 0.585 nan 8.290 nan 0.000 0.551 313 G N -0.586 108.196 108.800 -0.031 0.000 3.609 313 G HA2 0.522 4.481 3.960 -0.001 0.000 0.280 313 G HA3 0.522 4.481 3.960 -0.001 0.000 0.280 313 G C 0.344 175.295 174.900 0.085 0.000 1.155 313 G CA 1.067 46.045 45.100 -0.203 0.000 0.876 313 G HN 1.482 nan 8.290 nan 0.000 0.535 314 Y N -3.676 116.658 120.300 0.056 0.000 2.750 314 Y HA 0.445 4.995 4.550 -0.001 0.000 0.247 314 Y C 1.379 177.306 175.900 0.044 0.000 1.098 314 Y CA -0.975 57.127 58.100 0.004 0.000 1.120 314 Y CB 0.044 38.475 38.460 -0.048 0.000 1.210 314 Y HN -0.075 nan 8.280 nan 0.000 0.601 315 G N 1.241 110.009 108.800 -0.054 0.000 2.403 315 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 315 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 315 G C 1.261 176.231 174.900 0.118 0.000 1.154 315 G CA 1.014 46.113 45.100 -0.003 0.000 0.784 315 G HN 0.442 nan 8.290 nan 0.000 0.538 316 L N 0.553 121.838 121.223 0.103 0.000 2.056 316 L HA -0.040 4.299 4.340 -0.001 0.000 0.207 316 L C 3.149 180.212 176.870 0.322 0.000 1.078 316 L CA 1.470 56.426 54.840 0.193 0.000 0.749 316 L CB -0.655 41.441 42.059 0.061 0.000 0.901 316 L HN 0.118 nan 8.230 nan 0.000 0.433 317 T N -0.398 114.241 114.554 0.141 0.000 2.822 317 T HA -0.225 4.124 4.350 -0.001 0.000 0.270 317 T C 1.717 176.531 174.700 0.189 0.000 1.064 317 T CA 1.601 63.687 62.100 -0.023 0.000 1.131 317 T CB -0.068 68.559 68.868 -0.401 0.000 0.858 317 T HN 0.279 nan 8.240 nan 0.000 0.483 318 I N 0.033 120.774 120.570 0.285 0.000 4.323 318 I HA 0.048 4.217 4.170 -0.001 0.000 0.328 318 I C 2.334 178.604 176.117 0.255 0.000 1.310 318 I CA -0.076 61.427 61.300 0.338 0.000 1.186 318 I CB 0.157 38.441 38.000 0.473 0.000 1.130 318 I HN 0.345 nan 8.210 nan 0.000 0.411 319 H N 0.170 119.385 119.070 0.241 0.000 2.426 319 H HA -0.303 4.252 4.556 -0.001 0.000 0.298 319 H C 1.815 177.264 175.328 0.203 0.000 1.107 319 H CA 1.708 57.859 56.048 0.172 0.000 1.298 319 H CB -0.755 29.126 29.762 0.198 0.000 1.377 319 H HN 0.618 nan 8.280 nan 0.000 0.519 320 W N 2.477 123.392 121.300 -0.641 0.000 2.494 320 W HA 0.050 4.709 4.660 -0.001 0.000 0.286 320 W C 2.302 178.680 176.519 -0.236 0.000 1.218 320 W CA 1.072 58.146 57.345 -0.450 0.000 1.313 320 W CB -0.116 29.028 29.460 -0.526 0.000 1.105 320 W HN 0.323 nan 8.180 nan 0.000 0.561 321 G N 0.248 108.976 108.800 -0.121 0.000 2.422 321 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 321 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 321 G C 1.405 175.909 174.900 -0.661 0.000 1.140 321 G CA 1.302 46.286 45.100 -0.194 0.000 0.775 321 G HN 0.298 nan 8.290 nan 0.000 0.545 322 C N 0.808 119.744 119.300 -0.607 0.000 2.440 322 C HA 0.251 4.710 4.460 -0.001 0.000 0.278 322 C C 3.489 178.174 174.990 -0.508 0.000 1.295 322 C CA 0.713 59.270 59.018 -0.769 0.000 1.738 322 C CB -0.770 26.797 27.740 -0.289 0.000 1.987 322 C HN 0.552 nan 8.230 nan 0.000 0.492 323 A N 0.166 122.740 122.820 -0.409 0.000 1.969 323 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 323 A C 2.053 179.355 177.584 -0.470 0.000 1.169 323 A CA 1.268 53.076 52.037 -0.382 0.000 0.635 323 A CB -0.447 18.328 19.000 -0.374 0.000 0.810 323 A HN 0.602 nan 8.150 nan 0.000 0.445 324 L N -1.026 119.835 121.223 -0.602 0.000 2.131 324 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 324 L C 2.539 179.251 176.870 -0.264 0.000 1.087 324 L CA 1.412 55.973 54.840 -0.466 0.000 0.767 324 L CB -0.276 41.485 42.059 -0.496 0.000 0.917 324 L HN 0.470 nan 8.230 nan 0.000 0.441 325 E N 0.856 120.865 120.200 -0.317 0.000 2.072 325 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 325 E C 2.138 178.657 176.600 -0.135 0.000 0.985 325 E CA 1.472 57.756 56.400 -0.192 0.000 0.801 325 E CB -0.097 29.395 29.700 -0.347 0.000 0.750 325 E HN 0.332 nan 8.360 nan 0.000 0.452 326 A N 0.663 123.367 122.820 -0.194 0.000 1.972 326 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 326 A C 2.390 179.960 177.584 -0.023 0.000 1.169 326 A CA 1.912 53.889 52.037 -0.101 0.000 0.635 326 A CB -0.864 18.065 19.000 -0.118 0.000 0.810 326 A HN 0.404 nan 8.150 nan 0.000 0.446 327 A N -0.028 122.768 122.820 -0.040 0.000 1.968 327 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 327 A C 2.080 179.797 177.584 0.223 0.000 1.169 327 A CA 1.429 53.524 52.037 0.097 0.000 0.638 327 A CB -0.285 18.729 19.000 0.024 0.000 0.812 327 A HN 0.538 nan 8.150 nan 0.000 0.446 328 K N -0.019 120.448 120.400 0.112 0.000 2.057 328 K HA 0.000 4.320 4.320 -0.001 0.000 0.206 328 K C 1.798 178.454 176.600 0.093 0.000 1.050 328 K CA 1.206 57.569 56.287 0.127 0.000 0.935 328 K CB -0.490 32.057 32.500 0.078 0.000 0.715 328 K HN 0.439 nan 8.250 nan 0.000 0.439 329 L N 0.284 121.543 121.223 0.061 0.000 2.127 329 L HA -0.184 4.155 4.340 -0.001 0.000 0.211 329 L C 2.464 179.334 176.870 0.001 0.000 1.089 329 L CA 1.172 56.027 54.840 0.024 0.000 0.757 329 L CB -0.411 41.657 42.059 0.014 0.000 0.899 329 L HN 0.095 nan 8.230 nan 0.000 0.434 330 F N 0.589 120.461 119.950 -0.131 0.000 2.206 330 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 330 F C 2.216 177.785 175.800 -0.385 0.000 1.090 330 F CA 1.298 59.153 58.000 -0.242 0.000 1.323 330 F CB -0.320 38.523 39.000 -0.262 0.000 1.028 330 F HN -0.046 nan 8.300 nan 0.000 0.492 331 G N -0.033 108.649 108.800 -0.196 0.000 2.422 331 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 331 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 331 G C 1.758 176.560 174.900 -0.163 0.000 1.140 331 G CA 0.452 45.407 45.100 -0.242 0.000 0.775 331 G HN 0.281 nan 8.290 nan 0.000 0.545 332 R N -0.327 120.104 120.500 -0.115 0.000 2.090 332 R HA 0.177 4.516 4.340 -0.001 0.000 0.228 332 R C 2.504 178.704 176.300 -0.167 0.000 1.110 332 R CA 0.619 56.659 56.100 -0.100 0.000 0.973 332 R CB -0.262 30.005 30.300 -0.055 0.000 0.869 332 R HN 0.363 nan 8.270 nan 0.000 0.440 333 I N 0.609 121.026 120.570 -0.255 0.000 2.286 333 I HA -0.302 3.867 4.170 -0.001 0.000 0.248 333 I C 1.995 177.911 176.117 -0.335 0.000 1.115 333 I CA 1.257 62.373 61.300 -0.305 0.000 1.392 333 I CB -0.175 37.571 38.000 -0.423 0.000 1.065 333 I HN 0.195 nan 8.210 nan 0.000 0.418 334 L N 0.039 121.003 121.223 -0.431 0.000 2.056 334 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 334 L C 2.441 179.196 176.870 -0.191 0.000 1.078 334 L CA 1.099 55.728 54.840 -0.351 0.000 0.749 334 L CB -0.600 41.228 42.059 -0.386 0.000 0.901 334 L HN 0.213 nan 8.230 nan 0.000 0.433 335 E N 0.166 120.277 120.200 -0.149 0.000 2.338 335 E HA -0.173 4.176 4.350 -0.001 0.000 0.197 335 E C 1.868 178.419 176.600 -0.082 0.000 1.007 335 E CA 0.765 57.114 56.400 -0.085 0.000 0.849 335 E CB 0.024 29.692 29.700 -0.053 0.000 0.774 335 E HN 0.539 nan 8.360 nan 0.000 0.506 336 E N 0.061 120.197 120.200 -0.107 0.000 2.190 336 E HA 0.024 4.373 4.350 -0.001 0.000 0.191 336 E C 1.474 178.021 176.600 -0.089 0.000 0.978 336 E CA 0.324 56.670 56.400 -0.090 0.000 0.839 336 E CB 0.189 29.831 29.700 -0.098 0.000 0.787 336 E HN 0.046 nan 8.360 nan 0.000 0.473 337 K N 0.822 121.155 120.400 -0.113 0.000 2.487 337 K HA 0.027 4.347 4.320 -0.001 0.000 0.192 337 K C -0.208 176.345 176.600 -0.078 0.000 1.027 337 K CA 0.204 56.431 56.287 -0.100 0.000 1.054 337 K CB 0.150 32.573 32.500 -0.129 0.000 0.824 337 K HN -0.045 nan 8.250 nan 0.000 0.510 338 K N 0.593 120.949 120.400 -0.073 0.000 3.148 338 K HA -0.172 4.147 4.320 -0.001 0.000 0.267 338 K C -0.321 176.248 176.600 -0.051 0.000 0.996 338 K CA 0.038 56.293 56.287 -0.053 0.000 0.737 338 K CB -0.915 31.560 32.500 -0.040 0.000 1.308 338 K HN 0.029 nan 8.250 nan 0.000 0.470 339 L N -0.195 120.988 121.223 -0.067 0.000 2.928 339 L HA 0.269 4.609 4.340 -0.001 0.000 0.246 339 L C 0.196 177.044 176.870 -0.037 0.000 1.239 339 L CA 0.441 55.246 54.840 -0.058 0.000 1.035 339 L CB 0.991 42.998 42.059 -0.087 0.000 1.360 339 L HN 0.372 nan 8.230 nan 0.000 0.529 340 S N 0.000 115.684 115.700 -0.027 0.000 2.498 340 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 340 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 340 S CB 0.000 63.213 63.200 0.022 0.000 0.593 340 S HN 0.000 nan 8.310 nan 0.000 0.517