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 2wnl_1_F DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.184 176.300 -0.194 0.000 2.045 -2 D CA 0.000 53.803 54.000 -0.327 0.000 0.868 -2 D CB 0.000 40.735 40.800 -0.109 0.000 0.688 -1 K N 0.785 121.088 120.400 -0.161 0.000 2.167 -1 K HA 0.161 4.480 4.320 -0.000 0.000 0.203 -1 K C 2.066 178.616 176.600 -0.084 0.000 1.052 -1 K CA 0.479 56.717 56.287 -0.082 0.000 0.956 -1 K CB 0.491 32.955 32.500 -0.060 0.000 0.735 -1 K HN 0.080 nan 8.250 nan 0.000 0.451 0 L N 0.954 122.085 121.223 -0.153 0.000 2.191 0 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 0 L C 1.964 178.826 176.870 -0.013 0.000 1.103 0 L CA 1.530 56.307 54.840 -0.104 0.000 0.769 0 L CB -0.160 41.820 42.059 -0.130 0.000 0.908 0 L HN 0.258 nan 8.230 nan 0.000 0.438 1 H N -1.516 117.546 119.070 -0.012 0.000 2.343 1 H HA -0.096 4.459 4.556 -0.000 0.000 0.303 1 H C 2.460 177.779 175.328 -0.015 0.000 1.068 1 H CA 1.048 57.087 56.048 -0.015 0.000 1.359 1 H CB -0.024 29.731 29.762 -0.012 0.000 1.402 1 H HN 0.468 nan 8.280 nan 0.000 0.515 2 S N 1.381 117.146 115.700 0.108 0.000 2.359 2 S HA -0.288 4.182 4.470 -0.000 0.000 0.223 2 S C 1.993 176.605 174.600 0.019 0.000 1.039 2 S CA 1.382 59.614 58.200 0.053 0.000 1.042 2 S CB -0.543 62.680 63.200 0.037 0.000 0.915 2 S HN 0.453 nan 8.310 nan 0.000 0.439 3 Q N 1.356 121.161 119.800 0.008 0.000 2.062 3 Q HA -0.174 4.165 4.340 -0.000 0.000 0.209 3 Q C 2.642 178.630 176.000 -0.020 0.000 0.996 3 Q CA 1.774 57.571 55.803 -0.012 0.000 0.859 3 Q CB -0.605 28.126 28.738 -0.011 0.000 0.920 3 Q HN 0.758 nan 8.270 nan 0.000 0.415 4 A N 1.031 123.856 122.820 0.009 0.000 1.930 4 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 4 A C 1.759 179.333 177.584 -0.017 0.000 1.175 4 A CA 1.428 53.467 52.037 0.002 0.000 0.627 4 A CB -0.443 18.579 19.000 0.037 0.000 0.815 4 A HN 0.303 nan 8.150 nan 0.000 0.443 5 N N -0.090 118.611 118.700 0.001 0.000 2.084 5 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 5 N C 1.593 177.069 175.510 -0.057 0.000 1.030 5 N CA 1.548 54.603 53.050 0.009 0.000 0.849 5 N CB -0.570 37.940 38.487 0.038 0.000 1.012 5 N HN 0.415 nan 8.380 nan 0.000 0.423 6 L N 0.563 121.716 121.223 -0.118 0.000 2.131 6 L HA 0.043 4.383 4.340 -0.000 0.000 0.210 6 L C 2.160 178.828 176.870 -0.336 0.000 1.092 6 L CA 1.304 55.985 54.840 -0.265 0.000 0.759 6 L CB -0.520 41.424 42.059 -0.192 0.000 0.903 6 L HN 0.095 nan 8.230 nan 0.000 0.435 7 M N -1.388 118.090 119.600 -0.203 0.000 2.132 7 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 7 M C 2.348 178.529 176.300 -0.198 0.000 1.065 7 M CA 1.356 56.544 55.300 -0.187 0.000 1.122 7 M CB -0.222 32.318 32.600 -0.101 0.000 1.365 7 M HN 0.101 nan 8.290 nan 0.000 0.411 8 R N 0.059 120.478 120.500 -0.135 0.000 2.092 8 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 8 R C 2.068 178.285 176.300 -0.140 0.000 1.119 8 R CA 1.115 57.169 56.100 -0.076 0.000 0.970 8 R CB -0.827 29.482 30.300 0.014 0.000 0.864 8 R HN 0.337 nan 8.270 nan 0.000 0.440 9 L N 1.695 122.726 121.223 -0.320 0.000 1.970 9 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 9 L C 1.844 178.226 176.870 -0.812 0.000 1.071 9 L CA 1.993 56.351 54.840 -0.802 0.000 0.751 9 L CB -0.492 40.862 42.059 -1.175 0.000 0.889 9 L HN -0.027 nan 8.230 nan 0.000 0.432 10 K N -1.010 118.859 120.400 -0.885 0.000 2.097 10 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 10 K C 2.333 178.506 176.600 -0.712 0.000 1.049 10 K CA 1.337 56.971 56.287 -1.088 0.000 0.933 10 K CB -0.367 31.589 32.500 -0.907 0.000 0.717 10 K HN 0.393 nan 8.250 nan 0.000 0.442 11 S N 1.346 116.819 115.700 -0.378 0.000 2.353 11 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 11 S C 1.442 175.962 174.600 -0.132 0.000 1.035 11 S CA 1.737 59.835 58.200 -0.171 0.000 1.025 11 S CB -0.265 62.872 63.200 -0.104 0.000 0.902 11 S HN 0.213 nan 8.310 nan 0.000 0.440 12 D N 0.943 121.250 120.400 -0.155 0.000 2.178 12 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 12 D C 1.905 178.160 176.300 -0.075 0.000 0.974 12 D CA 0.737 54.695 54.000 -0.071 0.000 0.841 12 D CB -0.284 40.514 40.800 -0.004 0.000 0.953 12 D HN 0.392 nan 8.370 nan 0.000 0.478 13 L N -0.815 120.277 121.223 -0.218 0.000 2.131 13 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 13 L C 2.155 179.117 176.870 0.153 0.000 1.087 13 L CA 0.694 55.468 54.840 -0.110 0.000 0.767 13 L CB -0.186 41.701 42.059 -0.286 0.000 0.917 13 L HN -0.003 nan 8.230 nan 0.000 0.441 14 F N -1.022 118.935 119.950 0.011 0.000 2.530 14 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 14 F C 1.988 177.809 175.800 0.035 0.000 1.109 14 F CA -0.128 57.894 58.000 0.037 0.000 1.450 14 F CB 0.185 39.199 39.000 0.023 0.000 1.114 14 F HN 0.131 nan 8.300 nan 0.000 0.560 15 N N -0.065 118.748 118.700 0.188 0.000 2.407 15 N HA 0.079 4.819 4.740 -0.000 0.000 0.182 15 N C 1.608 177.170 175.510 0.086 0.000 1.079 15 N CA 0.161 53.283 53.050 0.119 0.000 0.882 15 N CB -0.038 38.499 38.487 0.084 0.000 1.106 15 N HN 0.175 nan 8.380 nan 0.000 0.461 16 R N 0.253 120.800 120.500 0.077 0.000 2.092 16 R HA 0.137 4.477 4.340 -0.000 0.000 0.231 16 R C 0.330 176.673 176.300 0.071 0.000 1.119 16 R CA 0.752 56.890 56.100 0.064 0.000 0.970 16 R CB 0.110 30.446 30.300 0.059 0.000 0.864 16 R HN -0.055 nan 8.270 nan 0.000 0.440 17 S N -0.329 115.426 115.700 0.091 0.000 2.634 17 S HA 0.414 4.884 4.470 -0.000 0.000 0.296 17 S C -2.579 172.081 174.600 0.099 0.000 1.104 17 S CA -1.372 56.882 58.200 0.089 0.000 0.920 17 S CB 2.029 65.284 63.200 0.093 0.000 1.111 17 S HN -0.015 nan 8.310 nan 0.000 0.493 18 P HA 0.142 nan 4.420 nan 0.000 0.271 18 P C -0.342 177.019 177.300 0.102 0.000 1.220 18 P CA -0.315 62.831 63.100 0.077 0.000 0.768 18 P CB 0.175 31.907 31.700 0.053 0.000 0.848 19 M N 4.087 123.753 119.600 0.110 0.000 2.234 19 M HA -0.056 4.424 4.480 -0.000 0.000 0.326 19 M C -0.252 176.145 176.300 0.161 0.000 1.077 19 M CA -0.073 55.317 55.300 0.151 0.000 1.052 19 M CB -0.030 32.646 32.600 0.128 0.000 1.607 19 M HN 0.342 nan 8.290 nan 0.000 0.445 20 Y N 7.315 127.646 120.300 0.053 0.000 2.916 20 Y HA 0.003 4.553 4.550 -0.000 0.000 0.344 20 Y C -1.728 174.135 175.900 -0.062 0.000 1.282 20 Y CA -0.753 57.324 58.100 -0.039 0.000 1.604 20 Y CB 0.112 38.526 38.460 -0.076 0.000 1.207 20 Y HN 0.488 nan 8.280 nan 0.000 0.561 21 P HA 0.220 nan 4.420 nan 0.000 0.257 21 P C 0.184 177.189 177.300 -0.491 0.000 1.281 21 P CA 1.102 64.029 63.100 -0.289 0.000 0.826 21 P CB 0.029 31.610 31.700 -0.198 0.000 1.237 22 G N 1.067 109.099 108.800 -1.280 0.000 2.603 22 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 22 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 22 G C -3.259 170.905 174.900 -1.227 0.000 1.286 22 G CA -0.894 43.392 45.100 -1.357 0.000 0.871 22 G HN -0.002 nan 8.290 nan 0.000 0.568 23 P HA 0.503 nan 4.420 nan 0.000 0.274 23 P C 0.221 177.347 177.300 -0.291 0.000 1.237 23 P CA 0.541 63.356 63.100 -0.474 0.000 0.793 23 P CB 1.321 32.741 31.700 -0.466 0.000 0.977 24 T N -3.136 111.322 114.554 -0.161 0.000 2.812 24 T HA 0.340 4.690 4.350 -0.000 0.000 0.294 24 T C 0.997 175.680 174.700 -0.029 0.000 1.159 24 T CA -0.742 61.322 62.100 -0.059 0.000 1.008 24 T CB 1.551 70.379 68.868 -0.066 0.000 1.289 24 T HN 0.188 nan 8.240 nan 0.000 0.514 25 K N 0.329 120.726 120.400 -0.005 0.000 2.113 25 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 25 K C 1.325 177.881 176.600 -0.074 0.000 1.047 25 K CA 2.235 58.496 56.287 -0.044 0.000 0.928 25 K CB -0.512 31.938 32.500 -0.083 0.000 0.716 25 K HN 0.591 nan 8.250 nan 0.000 0.446 26 D N -0.535 119.829 120.400 -0.060 0.000 2.271 26 D HA -0.041 4.599 4.640 -0.000 0.000 0.206 26 D C -0.140 176.136 176.300 -0.040 0.000 0.967 26 D CA 0.864 54.831 54.000 -0.055 0.000 0.867 26 D CB 0.106 40.878 40.800 -0.048 0.000 0.960 26 D HN 0.273 nan 8.370 nan 0.000 0.509 27 D N 0.619 120.995 120.400 -0.040 0.000 2.502 27 D HA 0.173 4.813 4.640 -0.000 0.000 0.301 27 D C -2.643 173.640 176.300 -0.028 0.000 1.202 27 D CA -2.066 51.920 54.000 -0.022 0.000 0.878 27 D CB 1.231 42.026 40.800 -0.009 0.000 1.062 27 D HN -0.099 nan 8.370 nan 0.000 0.499 28 P HA 0.257 nan 4.420 nan 0.000 0.277 28 P C -0.851 176.441 177.300 -0.014 0.000 1.240 28 P CA -0.765 62.321 63.100 -0.023 0.000 0.798 28 P CB 1.476 33.181 31.700 0.008 0.000 0.979 29 L N 1.586 122.790 121.223 -0.030 0.000 2.346 29 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 29 L C -0.417 176.471 176.870 0.030 0.000 1.007 29 L CA -0.072 54.763 54.840 -0.008 0.000 0.818 29 L CB 1.942 43.965 42.059 -0.061 0.000 1.284 29 L HN 0.268 nan 8.230 nan 0.000 0.424 30 T N 3.673 118.266 114.554 0.065 0.000 2.771 30 T HA 0.615 4.965 4.350 -0.000 0.000 0.281 30 T C -0.813 173.967 174.700 0.134 0.000 0.982 30 T CA -0.328 61.821 62.100 0.081 0.000 0.978 30 T CB 1.207 70.114 68.868 0.065 0.000 0.930 30 T HN 0.331 nan 8.240 nan 0.000 0.447 31 V N 4.070 124.064 119.914 0.133 0.000 2.417 31 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 31 V C 0.357 176.532 176.094 0.134 0.000 1.024 31 V CA -0.756 61.654 62.300 0.183 0.000 0.861 31 V CB 1.900 33.816 31.823 0.154 0.000 0.985 31 V HN 0.936 nan 8.190 nan 0.000 0.436 32 T N 6.714 121.349 114.554 0.136 0.000 2.837 32 T HA 0.700 5.049 4.350 -0.000 0.000 0.285 32 T C -0.326 174.396 174.700 0.037 0.000 0.984 32 T CA -0.249 61.893 62.100 0.070 0.000 1.049 32 T CB 0.872 69.769 68.868 0.048 0.000 0.947 32 T HN 0.344 nan 8.240 nan 0.000 0.472 33 L N 1.780 122.990 121.223 -0.021 0.000 2.354 33 L HA 0.876 5.216 4.340 -0.000 0.000 0.269 33 L C 0.406 177.170 176.870 -0.176 0.000 1.005 33 L CA -0.913 53.843 54.840 -0.141 0.000 0.819 33 L CB 2.262 44.220 42.059 -0.170 0.000 1.311 33 L HN 0.823 nan 8.230 nan 0.000 0.423 34 G N 1.056 109.654 108.800 -0.338 0.000 2.759 34 G HA2 0.657 4.616 3.960 -0.000 0.000 0.297 34 G HA3 0.657 4.616 3.960 -0.000 0.000 0.297 34 G C -1.849 172.776 174.900 -0.457 0.000 1.434 34 G CA -0.332 44.618 45.100 -0.249 0.000 0.980 34 G HN 0.214 nan 8.290 nan 0.000 0.531 35 F N 0.602 120.439 119.950 -0.188 0.000 2.469 35 F HA 0.565 5.092 4.527 -0.000 0.000 0.332 35 F C 0.577 176.257 175.800 -0.200 0.000 1.103 35 F CA -0.595 57.261 58.000 -0.239 0.000 0.979 35 F CB 2.998 41.774 39.000 -0.375 0.000 1.137 35 F HN 0.234 nan 8.300 nan 0.000 0.463 36 T N 4.873 119.364 114.554 -0.104 0.000 2.947 36 T HA 0.279 4.629 4.350 -0.000 0.000 0.337 36 T C -0.632 173.969 174.700 -0.165 0.000 1.139 36 T CA -0.404 61.542 62.100 -0.256 0.000 0.992 36 T CB 0.241 68.679 68.868 -0.716 0.000 1.043 36 T HN 0.296 nan 8.240 nan 0.000 0.498 37 L N 3.993 125.222 121.223 0.010 0.000 2.418 37 L HA 0.251 4.591 4.340 -0.000 0.000 0.274 37 L C 1.201 178.182 176.870 0.184 0.000 1.135 37 L CA 0.670 55.592 54.840 0.136 0.000 0.870 37 L CB 0.529 42.675 42.059 0.144 0.000 1.154 37 L HN 0.602 nan 8.230 nan 0.000 0.462 38 Q N 2.020 121.884 119.800 0.105 0.000 2.304 38 Q HA 0.168 4.508 4.340 -0.000 0.000 0.204 38 Q C -0.398 175.459 176.000 -0.238 0.000 0.936 38 Q CA 0.521 56.312 55.803 -0.019 0.000 0.878 38 Q CB 0.700 29.420 28.738 -0.030 0.000 0.983 38 Q HN 0.711 nan 8.270 nan 0.000 0.516 39 D N -0.920 119.424 120.400 -0.094 0.000 2.787 39 D HA 0.242 4.882 4.640 -0.000 0.000 0.215 39 D C -1.594 174.769 176.300 0.104 0.000 1.246 39 D CA -0.353 53.549 54.000 -0.164 0.000 0.798 39 D CB 1.395 42.113 40.800 -0.136 0.000 1.649 39 D HN -0.049 nan 8.370 nan 0.000 0.507 40 I N 3.779 124.479 120.570 0.218 0.000 2.312 40 I HA 0.152 4.321 4.170 -0.000 0.000 0.291 40 I C 1.311 177.554 176.117 0.211 0.000 1.031 40 I CA -0.504 60.868 61.300 0.119 0.000 1.293 40 I CB 1.498 39.444 38.000 -0.090 0.000 1.403 40 I HN 0.276 nan 8.210 nan 0.000 0.484 41 V N 5.116 125.112 119.914 0.137 0.000 2.825 41 V HA 0.069 4.189 4.120 -0.000 0.000 0.246 41 V C 0.661 176.882 176.094 0.212 0.000 1.068 41 V CA 0.950 63.343 62.300 0.155 0.000 1.088 41 V CB -0.344 31.524 31.823 0.075 0.000 0.733 41 V HN 0.721 nan 8.190 nan 0.000 0.468 42 K N -0.075 120.417 120.400 0.153 0.000 2.561 42 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 42 K C -1.751 174.860 176.600 0.019 0.000 0.942 42 K CA -0.173 56.200 56.287 0.143 0.000 0.818 42 K CB 2.077 34.628 32.500 0.086 0.000 1.306 42 K HN 0.090 nan 8.250 nan 0.000 0.435 43 A N 3.391 126.239 122.820 0.047 0.000 2.409 43 A HA 0.306 4.626 4.320 -0.000 0.000 0.300 43 A C -1.439 176.166 177.584 0.036 0.000 1.273 43 A CA -0.589 51.431 52.037 -0.028 0.000 0.774 43 A CB 0.921 19.860 19.000 -0.100 0.000 1.144 43 A HN 0.636 nan 8.150 nan 0.000 0.472 44 D N 2.423 122.821 120.400 -0.003 0.000 2.359 44 D HA 0.287 4.927 4.640 -0.000 0.000 0.230 44 D C 1.231 177.527 176.300 -0.007 0.000 1.118 44 D CA 0.375 54.379 54.000 0.007 0.000 0.844 44 D CB 1.290 42.088 40.800 -0.004 0.000 1.059 44 D HN 0.408 nan 8.370 nan 0.000 0.493 45 S N 1.216 116.921 115.700 0.008 0.000 2.558 45 S HA -0.079 4.391 4.470 -0.000 0.000 0.217 45 S C 1.626 176.224 174.600 -0.005 0.000 0.975 45 S CA 0.388 58.587 58.200 -0.002 0.000 0.912 45 S CB -0.075 63.130 63.200 0.008 0.000 0.776 45 S HN 0.352 nan 8.310 nan 0.000 0.526 46 S N 1.786 117.486 115.700 -0.001 0.000 2.446 46 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 46 S C 1.707 176.303 174.600 -0.008 0.000 1.016 46 S CA 0.845 59.043 58.200 -0.002 0.000 0.943 46 S CB -0.787 62.414 63.200 0.003 0.000 0.786 46 S HN 0.714 nan 8.310 nan 0.000 0.508 47 T N -2.254 112.292 114.554 -0.014 0.000 3.003 47 T HA 0.285 4.635 4.350 -0.000 0.000 0.261 47 T C 0.108 174.788 174.700 -0.033 0.000 1.003 47 T CA -0.234 61.854 62.100 -0.020 0.000 0.917 47 T CB -0.438 68.419 68.868 -0.019 0.000 1.084 47 T HN 0.200 nan 8.240 nan 0.000 0.522 48 N N 2.310 120.985 118.700 -0.041 0.000 2.696 48 N HA -0.128 4.612 4.740 -0.000 0.000 0.256 48 N C -1.023 174.423 175.510 -0.108 0.000 1.031 48 N CA 0.791 53.802 53.050 -0.065 0.000 0.730 48 N CB -1.173 37.283 38.487 -0.051 0.000 0.894 48 N HN 0.760 nan 8.380 nan 0.000 0.544 49 E N -0.713 119.414 120.200 -0.122 0.000 2.272 49 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 49 E C -0.684 175.783 176.600 -0.222 0.000 0.877 49 E CA -0.849 55.442 56.400 -0.182 0.000 0.755 49 E CB 2.339 31.981 29.700 -0.097 0.000 1.192 49 E HN -0.031 nan 8.360 nan 0.000 0.422 50 V N 2.487 122.152 119.914 -0.415 0.000 2.604 50 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 50 V C -0.997 174.999 176.094 -0.164 0.000 1.043 50 V CA -0.865 61.233 62.300 -0.336 0.000 0.888 50 V CB 2.082 33.641 31.823 -0.439 0.000 0.995 50 V HN 0.635 nan 8.190 nan 0.000 0.429 51 D N 4.384 124.772 120.400 -0.020 0.000 2.303 51 D HA 0.602 5.242 4.640 -0.000 0.000 0.236 51 D C -0.501 175.875 176.300 0.126 0.000 1.068 51 D CA -0.024 54.030 54.000 0.089 0.000 0.830 51 D CB 1.603 42.434 40.800 0.053 0.000 1.109 51 D HN 0.281 nan 8.370 nan 0.000 0.496 52 L N 1.154 122.510 121.223 0.222 0.000 2.334 52 L HA 0.670 5.009 4.340 -0.000 0.000 0.272 52 L C -0.342 176.596 176.870 0.114 0.000 1.020 52 L CA -1.228 53.739 54.840 0.213 0.000 0.812 52 L CB 1.887 44.159 42.059 0.356 0.000 1.264 52 L HN -0.030 nan 8.230 nan 0.000 0.439 53 V N 2.029 121.987 119.914 0.073 0.000 2.487 53 V HA 0.533 4.653 4.120 -0.000 0.000 0.298 53 V C -1.099 175.006 176.094 0.020 0.000 1.028 53 V CA -0.499 61.760 62.300 -0.069 0.000 0.860 53 V CB 1.457 33.242 31.823 -0.063 0.000 0.991 53 V HN 0.685 nan 8.190 nan 0.000 0.427 54 Y N 3.638 123.968 120.300 0.049 0.000 2.670 54 Y HA 0.836 5.386 4.550 -0.000 0.000 0.334 54 Y C -1.270 174.673 175.900 0.071 0.000 1.185 54 Y CA -2.135 55.972 58.100 0.012 0.000 1.053 54 Y CB 1.313 39.810 38.460 0.061 0.000 1.298 54 Y HN 0.609 nan 8.280 nan 0.000 0.459 55 Y N -0.815 119.625 120.300 0.235 0.000 2.468 55 Y HA 0.717 5.267 4.550 -0.000 0.000 0.342 55 Y C -0.628 175.328 175.900 0.094 0.000 1.021 55 Y CA -1.523 56.646 58.100 0.115 0.000 1.079 55 Y CB 2.055 40.495 38.460 -0.032 0.000 1.226 55 Y HN 0.779 nan 8.280 nan 0.000 0.460 56 E N 3.053 123.321 120.200 0.114 0.000 2.141 56 E HA 0.173 4.523 4.350 -0.000 0.000 0.259 56 E C -1.300 175.160 176.600 -0.234 0.000 0.883 56 E CA -0.737 55.482 56.400 -0.302 0.000 0.744 56 E CB 1.142 30.634 29.700 -0.346 0.000 1.150 56 E HN 0.844 nan 8.360 nan 0.000 0.420 57 Q N 3.733 123.393 119.800 -0.233 0.000 2.295 57 Q HA 0.115 4.455 4.340 -0.000 0.000 0.259 57 Q C -0.905 175.036 176.000 -0.098 0.000 0.976 57 Q CA 0.017 55.751 55.803 -0.116 0.000 0.923 57 Q CB 0.894 29.590 28.738 -0.069 0.000 1.185 57 Q HN 0.568 nan 8.270 nan 0.000 0.410 58 Q N 3.565 123.386 119.800 0.035 0.000 2.337 58 Q HA 0.568 4.908 4.340 -0.000 0.000 0.266 58 Q C -1.019 175.133 176.000 0.253 0.000 1.023 58 Q CA -0.652 55.272 55.803 0.202 0.000 0.829 58 Q CB 2.428 31.405 28.738 0.399 0.000 1.306 58 Q HN 0.433 nan 8.270 nan 0.000 0.449 59 R N 1.901 122.576 120.500 0.290 0.000 2.574 59 R HA 0.567 4.906 4.340 -0.000 0.000 0.288 59 R C -1.619 174.891 176.300 0.350 0.000 1.004 59 R CA -0.588 55.594 56.100 0.136 0.000 0.895 59 R CB 1.707 32.017 30.300 0.016 0.000 1.191 59 R HN 0.773 nan 8.270 nan 0.000 0.444 60 W N 1.114 122.426 121.300 0.020 0.000 3.025 60 W HA 0.594 5.254 4.660 -0.000 0.000 0.343 60 W C -1.756 174.743 176.519 -0.034 0.000 1.246 60 W CA -1.071 56.281 57.345 0.011 0.000 1.178 60 W CB 1.122 30.624 29.460 0.071 0.000 1.463 60 W HN 0.271 nan 8.180 nan 0.000 0.578 61 K N 1.843 122.315 120.400 0.119 0.000 2.471 61 K HA 0.643 4.963 4.320 -0.000 0.000 0.252 61 K C -1.768 174.827 176.600 -0.009 0.000 0.938 61 K CA -0.589 55.676 56.287 -0.035 0.000 0.796 61 K CB 1.489 33.955 32.500 -0.058 0.000 1.161 61 K HN 0.696 nan 8.250 nan 0.000 0.425 62 L N 4.318 125.502 121.223 -0.065 0.000 2.356 62 L HA 0.355 4.695 4.340 -0.000 0.000 0.277 62 L C 0.858 177.688 176.870 -0.067 0.000 0.996 62 L CA -0.673 54.090 54.840 -0.128 0.000 0.822 62 L CB 1.791 43.718 42.059 -0.220 0.000 1.256 62 L HN 0.813 nan 8.230 nan 0.000 0.413 63 N N 0.470 119.143 118.700 -0.045 0.000 2.272 63 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 63 N C 1.467 176.998 175.510 0.035 0.000 1.014 63 N CA 1.302 54.350 53.050 -0.003 0.000 0.870 63 N CB 0.169 38.664 38.487 0.012 0.000 0.975 63 N HN 0.691 nan 8.380 nan 0.000 0.433 64 S N 0.031 115.757 115.700 0.042 0.000 2.562 64 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 64 S C 1.342 176.025 174.600 0.139 0.000 0.975 64 S CA 0.293 58.552 58.200 0.098 0.000 0.918 64 S CB -0.003 63.271 63.200 0.124 0.000 0.772 64 S HN 0.246 nan 8.310 nan 0.000 0.531 65 L N 0.197 121.494 121.223 0.123 0.000 2.728 65 L HA 0.443 4.783 4.340 -0.000 0.000 0.238 65 L C 0.495 177.515 176.870 0.250 0.000 1.143 65 L CA -0.174 54.789 54.840 0.206 0.000 0.937 65 L CB -0.067 42.085 42.059 0.155 0.000 1.225 65 L HN 0.261 nan 8.230 nan 0.000 0.507 66 M N 0.426 120.118 119.600 0.153 0.000 2.242 66 M HA 0.207 4.687 4.480 -0.000 0.000 0.344 66 M C -0.673 175.803 176.300 0.293 0.000 1.140 66 M CA 0.346 55.705 55.300 0.097 0.000 1.160 66 M CB 0.737 33.360 32.600 0.038 0.000 1.491 66 M HN 0.160 nan 8.290 nan 0.000 0.459 67 W N 1.766 123.124 121.300 0.096 0.000 3.066 67 W HA 0.497 5.156 4.660 -0.000 0.000 0.330 67 W C -2.041 174.572 176.519 0.157 0.000 1.253 67 W CA -1.016 56.394 57.345 0.108 0.000 1.187 67 W CB 0.492 29.945 29.460 -0.011 0.000 1.434 67 W HN 0.380 nan 8.180 nan 0.000 0.572 68 D N 2.275 122.928 120.400 0.421 0.000 2.359 68 D HA 0.365 5.005 4.640 -0.000 0.000 0.230 68 D C -1.565 174.974 176.300 0.399 0.000 1.118 68 D CA -2.503 51.639 54.000 0.236 0.000 0.844 68 D CB 2.015 42.926 40.800 0.185 0.000 1.059 68 D HN 0.060 nan 8.370 nan 0.000 0.493 69 P HA -0.098 nan 4.420 nan 0.000 0.219 69 P C 0.853 178.264 177.300 0.184 0.000 1.146 69 P CA 0.984 64.234 63.100 0.249 0.000 0.808 69 P CB 0.242 31.909 31.700 -0.055 0.000 0.779 70 N N -0.294 118.462 118.700 0.094 0.000 2.166 70 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 70 N C 1.387 176.911 175.510 0.023 0.000 1.019 70 N CA 0.830 53.906 53.050 0.044 0.000 0.856 70 N CB -0.238 38.258 38.487 0.015 0.000 0.993 70 N HN 0.339 nan 8.380 nan 0.000 0.426 71 E N -0.473 119.750 120.200 0.037 0.000 2.482 71 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 71 E C -0.275 176.069 176.600 -0.427 0.000 1.047 71 E CA 0.574 56.866 56.400 -0.179 0.000 0.869 71 E CB 0.252 29.835 29.700 -0.194 0.000 0.836 71 E HN 0.464 nan 8.360 nan 0.000 0.520 72 Y N -0.292 120.032 120.300 0.040 0.000 2.555 72 Y HA 0.288 4.838 4.550 -0.000 0.000 0.317 72 Y C 0.827 176.730 175.900 0.005 0.000 0.928 72 Y CA -0.378 57.713 58.100 -0.015 0.000 1.116 72 Y CB 1.224 39.630 38.460 -0.090 0.000 1.169 72 Y HN 0.022 nan 8.280 nan 0.000 0.627 73 G N 1.722 110.573 108.800 0.085 0.000 2.258 73 G HA2 -0.447 3.512 3.960 -0.000 0.000 0.274 73 G HA3 -0.447 3.512 3.960 -0.000 0.000 0.274 73 G C 0.593 175.551 174.900 0.097 0.000 1.021 73 G CA 0.879 46.021 45.100 0.071 0.000 0.798 73 G HN 0.757 nan 8.290 nan 0.000 0.507 74 N N -1.858 116.915 118.700 0.120 0.000 2.747 74 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 74 N C 0.281 175.885 175.510 0.157 0.000 1.107 74 N CA 1.275 54.393 53.050 0.114 0.000 0.707 74 N CB -1.477 37.048 38.487 0.063 0.000 1.054 74 N HN 0.814 nan 8.380 nan 0.000 0.555 75 I N 0.872 121.584 120.570 0.238 0.000 2.436 75 I HA 0.025 4.194 4.170 -0.000 0.000 0.289 75 I C 1.690 178.103 176.117 0.493 0.000 1.083 75 I CA 0.478 61.952 61.300 0.290 0.000 1.372 75 I CB 0.653 38.771 38.000 0.197 0.000 1.408 75 I HN 0.319 nan 8.210 nan 0.000 0.516 76 T N 0.797 115.562 114.554 0.350 0.000 3.051 76 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 76 T C -0.058 174.882 174.700 0.400 0.000 1.085 76 T CA 0.029 62.307 62.100 0.297 0.000 1.109 76 T CB -0.232 68.736 68.868 0.166 0.000 0.921 76 T HN 0.736 nan 8.240 nan 0.000 0.488 77 D N 0.426 121.119 120.400 0.487 0.000 2.694 77 D HA 0.500 5.139 4.640 -0.000 0.000 0.260 77 D C -1.144 175.399 176.300 0.406 0.000 1.250 77 D CA -1.174 53.083 54.000 0.428 0.000 0.763 77 D CB 0.460 41.342 40.800 0.137 0.000 1.311 77 D HN 0.275 nan 8.370 nan 0.000 0.420 78 F N -2.257 117.817 119.950 0.206 0.000 2.631 78 F HA 0.831 5.358 4.527 -0.000 0.000 0.308 78 F C -0.973 174.869 175.800 0.070 0.000 1.097 78 F CA -1.246 56.800 58.000 0.077 0.000 0.952 78 F CB 1.484 40.462 39.000 -0.036 0.000 1.307 78 F HN 0.185 nan 8.300 nan 0.000 0.450 79 R N 1.037 121.686 120.500 0.248 0.000 2.404 79 R HA 0.729 5.069 4.340 -0.000 0.000 0.291 79 R C -0.682 175.797 176.300 0.297 0.000 1.025 79 R CA -0.426 55.771 56.100 0.162 0.000 0.991 79 R CB 1.517 31.887 30.300 0.116 0.000 1.053 79 R HN 0.902 nan 8.270 nan 0.000 0.479 80 T N 0.306 114.993 114.554 0.222 0.000 2.932 80 T HA 0.259 4.609 4.350 -0.000 0.000 0.318 80 T C -0.882 173.909 174.700 0.151 0.000 1.265 80 T CA -0.576 61.689 62.100 0.276 0.000 1.036 80 T CB 1.079 70.250 68.868 0.505 0.000 1.209 80 T HN 0.537 nan 8.240 nan 0.000 0.484 81 S N 2.296 118.069 115.700 0.122 0.000 2.558 81 S HA 0.324 4.793 4.470 -0.000 0.000 0.288 81 S C 1.675 176.271 174.600 -0.007 0.000 1.318 81 S CA 0.321 58.556 58.200 0.058 0.000 1.056 81 S CB 0.279 63.505 63.200 0.043 0.000 0.853 81 S HN 0.949 nan 8.310 nan 0.000 0.505 82 A N 4.334 127.113 122.820 -0.068 0.000 2.121 82 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 82 A C 2.213 179.694 177.584 -0.172 0.000 1.154 82 A CA 1.378 53.277 52.037 -0.230 0.000 0.679 82 A CB -0.987 17.731 19.000 -0.470 0.000 0.795 82 A HN 1.238 nan 8.150 nan 0.000 0.458 83 A N -0.359 122.400 122.820 -0.102 0.000 2.119 83 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 83 A C 1.477 178.992 177.584 -0.114 0.000 1.152 83 A CA 1.332 53.315 52.037 -0.091 0.000 0.708 83 A CB -0.223 18.745 19.000 -0.055 0.000 0.805 83 A HN 0.389 nan 8.150 nan 0.000 0.460 84 D N -0.091 120.219 120.400 -0.149 0.000 2.277 84 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 84 D C 0.997 177.053 176.300 -0.408 0.000 0.962 84 D CA 0.807 54.617 54.000 -0.318 0.000 0.865 84 D CB 0.027 40.616 40.800 -0.351 0.000 0.939 84 D HN 0.717 nan 8.370 nan 0.000 0.510 85 I N -4.366 116.100 120.570 -0.173 0.000 3.133 85 I HA 0.521 4.691 4.170 -0.000 0.000 0.311 85 I C -0.616 175.572 176.117 0.119 0.000 1.072 85 I CA -1.433 59.866 61.300 -0.002 0.000 1.015 85 I CB 1.490 39.566 38.000 0.127 0.000 1.233 85 I HN -0.243 nan 8.210 nan 0.000 0.473 86 W N 2.810 124.166 121.300 0.092 0.000 2.272 86 W HA 0.578 5.238 4.660 -0.000 0.000 0.318 86 W C -0.448 176.102 176.519 0.051 0.000 1.255 86 W CA 0.314 57.715 57.345 0.095 0.000 1.200 86 W CB 1.144 30.741 29.460 0.229 0.000 1.170 86 W HN 0.756 nan 8.180 nan 0.000 0.549 87 T N 4.504 118.555 114.554 -0.840 0.000 2.906 87 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 87 T C -2.677 170.987 174.700 -1.726 0.000 1.061 87 T CA -2.158 59.351 62.100 -0.985 0.000 1.000 87 T CB 1.783 70.339 68.868 -0.520 0.000 1.103 87 T HN 0.306 nan 8.240 nan 0.000 0.486 88 P HA 0.264 nan 4.420 nan 0.000 0.277 88 P C -0.459 176.622 177.300 -0.365 0.000 1.240 88 P CA -0.260 62.311 63.100 -0.882 0.000 0.798 88 P CB 0.626 32.041 31.700 -0.475 0.000 0.979 89 D N 1.859 122.201 120.400 -0.097 0.000 3.060 89 D HA 0.063 4.703 4.640 -0.000 0.000 0.245 89 D C 0.174 176.565 176.300 0.153 0.000 1.274 89 D CA -0.318 53.708 54.000 0.042 0.000 0.864 89 D CB -0.509 40.371 40.800 0.132 0.000 1.073 89 D HN 0.084 nan 8.370 nan 0.000 0.473 90 I N 1.416 122.058 120.570 0.119 0.000 2.587 90 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 90 I C 0.540 176.795 176.117 0.230 0.000 1.134 90 I CA 0.352 61.764 61.300 0.187 0.000 1.410 90 I CB 0.092 38.182 38.000 0.150 0.000 1.392 90 I HN -0.010 nan 8.210 nan 0.000 0.545 91 T N 5.172 119.890 114.554 0.274 0.000 2.907 91 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 91 T C -0.018 174.754 174.700 0.120 0.000 1.043 91 T CA -0.614 61.635 62.100 0.247 0.000 1.003 91 T CB 2.137 71.207 68.868 0.337 0.000 1.084 91 T HN 0.669 nan 8.240 nan 0.000 0.483 92 A N 1.316 124.137 122.820 0.002 0.000 2.320 92 A HA 0.523 4.843 4.320 -0.000 0.000 0.287 92 A C 0.052 177.620 177.584 -0.026 0.000 1.181 92 A CA -0.346 51.441 52.037 -0.417 0.000 0.831 92 A CB 0.003 18.745 19.000 -0.430 0.000 1.102 92 A HN 0.893 nan 8.150 nan 0.000 0.513 93 Y N 1.494 121.687 120.300 -0.178 0.000 2.544 93 Y HA 0.015 4.565 4.550 -0.000 0.000 0.286 93 Y C 1.686 177.602 175.900 0.025 0.000 1.141 93 Y CA 0.747 58.864 58.100 0.028 0.000 1.299 93 Y CB -0.043 38.433 38.460 0.026 0.000 1.030 93 Y HN 0.695 nan 8.280 nan 0.000 0.543 94 S N -1.518 114.251 115.700 0.116 0.000 2.809 94 S HA 0.189 4.659 4.470 -0.000 0.000 0.248 94 S C 0.262 174.942 174.600 0.132 0.000 1.071 94 S CA -0.546 57.728 58.200 0.123 0.000 1.059 94 S CB -0.511 62.772 63.200 0.139 0.000 0.923 94 S HN 0.163 nan 8.310 nan 0.000 0.516 95 S N 1.539 117.293 115.700 0.090 0.000 2.562 95 S HA 0.271 4.741 4.470 -0.000 0.000 0.281 95 S C 1.054 175.700 174.600 0.076 0.000 1.333 95 S CA 0.313 58.574 58.200 0.102 0.000 1.052 95 S CB 0.822 64.056 63.200 0.056 0.000 0.884 95 S HN 0.579 nan 8.310 nan 0.000 0.506 96 T N -0.735 113.865 114.554 0.076 0.000 3.023 96 T HA 0.394 4.744 4.350 -0.000 0.000 0.253 96 T C 0.336 175.051 174.700 0.024 0.000 1.038 96 T CA -0.409 61.714 62.100 0.039 0.000 0.962 96 T CB -0.113 68.770 68.868 0.026 0.000 1.018 96 T HN 0.638 nan 8.240 nan 0.000 0.521 97 R N 1.027 121.546 120.500 0.032 0.000 2.707 97 R HA 0.603 4.943 4.340 -0.000 0.000 0.272 97 R C -3.208 173.102 176.300 0.016 0.000 1.011 97 R CA -1.796 54.316 56.100 0.020 0.000 0.893 97 R CB 1.274 31.592 30.300 0.029 0.000 1.233 97 R HN -0.006 nan 8.270 nan 0.000 0.464 98 P HA 0.053 nan 4.420 nan 0.000 0.268 98 P C -0.702 176.606 177.300 0.012 0.000 1.204 98 P CA -0.335 62.763 63.100 -0.005 0.000 0.768 98 P CB 0.584 32.275 31.700 -0.014 0.000 0.842 99 V N 4.241 124.169 119.914 0.022 0.000 2.673 99 V HA -0.065 4.055 4.120 -0.000 0.000 0.303 99 V C 0.752 176.852 176.094 0.009 0.000 1.046 99 V CA 0.532 62.853 62.300 0.034 0.000 1.126 99 V CB -0.081 31.781 31.823 0.064 0.000 0.934 99 V HN 0.515 nan 8.190 nan 0.000 0.487 100 Q N 2.934 122.730 119.800 -0.007 0.000 2.290 100 Q HA 0.452 4.792 4.340 -0.000 0.000 0.259 100 Q C -0.921 175.058 176.000 -0.035 0.000 0.941 100 Q CA -0.629 55.163 55.803 -0.019 0.000 0.912 100 Q CB 2.101 30.826 28.738 -0.021 0.000 1.244 100 Q HN 0.612 nan 8.270 nan 0.000 0.441 101 V N 4.999 124.899 119.914 -0.024 0.000 2.488 101 V HA 0.076 4.196 4.120 -0.000 0.000 0.277 101 V C 0.804 176.873 176.094 -0.041 0.000 1.046 101 V CA 0.187 62.470 62.300 -0.029 0.000 0.986 101 V CB 0.721 32.543 31.823 -0.002 0.000 0.989 101 V HN 0.788 nan 8.190 nan 0.000 0.475 102 L N 3.772 124.958 121.223 -0.061 0.000 2.664 102 L HA 0.247 4.587 4.340 -0.000 0.000 0.233 102 L C 0.784 177.615 176.870 -0.065 0.000 1.113 102 L CA 0.190 54.993 54.840 -0.062 0.000 0.896 102 L CB 0.424 42.439 42.059 -0.073 0.000 1.163 102 L HN 0.774 nan 8.230 nan 0.000 0.497 103 S N -1.358 114.300 115.700 -0.071 0.000 2.599 103 S HA 0.718 5.188 4.470 -0.000 0.000 0.294 103 S C -2.764 171.812 174.600 -0.040 0.000 1.094 103 S CA -1.426 56.725 58.200 -0.081 0.000 0.931 103 S CB 1.501 64.617 63.200 -0.141 0.000 1.093 103 S HN -0.216 nan 8.310 nan 0.000 0.488 104 P HA 0.203 nan 4.420 nan 0.000 0.267 104 P C -0.902 176.452 177.300 0.089 0.000 1.200 104 P CA -0.137 62.978 63.100 0.025 0.000 0.772 104 P CB 0.115 31.827 31.700 0.020 0.000 0.855 105 Q N 1.710 121.599 119.800 0.148 0.000 2.963 105 Q HA 0.375 4.715 4.340 -0.000 0.000 0.262 105 Q C -0.389 175.764 176.000 0.256 0.000 1.318 105 Q CA -0.003 55.985 55.803 0.308 0.000 1.089 105 Q CB -0.207 28.668 28.738 0.229 0.000 1.424 105 Q HN 0.432 nan 8.270 nan 0.000 0.560 106 I N 0.583 121.331 120.570 0.297 0.000 2.465 106 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 106 I C -0.281 176.005 176.117 0.281 0.000 1.014 106 I CA -0.915 60.500 61.300 0.192 0.000 1.093 106 I CB 1.887 39.960 38.000 0.120 0.000 1.267 106 I HN 0.282 nan 8.210 nan 0.000 0.431 107 A N 5.600 128.517 122.820 0.162 0.000 2.269 107 A HA 0.872 5.192 4.320 -0.000 0.000 0.327 107 A C -0.772 176.826 177.584 0.023 0.000 1.112 107 A CA -0.554 51.569 52.037 0.143 0.000 0.865 107 A CB 1.417 20.413 19.000 -0.006 0.000 1.227 107 A HN 0.424 nan 8.150 nan 0.000 0.498 108 V N 0.969 120.850 119.914 -0.054 0.000 2.409 108 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 108 V C -0.523 175.418 176.094 -0.256 0.000 1.020 108 V CA -0.459 61.762 62.300 -0.132 0.000 0.848 108 V CB 1.286 33.057 31.823 -0.088 0.000 0.990 108 V HN 0.595 nan 8.190 nan 0.000 0.430 109 V N 4.158 123.817 119.914 -0.425 0.000 2.394 109 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 109 V C 0.428 176.345 176.094 -0.295 0.000 1.031 109 V CA -0.173 61.850 62.300 -0.462 0.000 0.881 109 V CB 1.818 33.185 31.823 -0.760 0.000 0.982 109 V HN 0.922 nan 8.190 nan 0.000 0.451 110 T N 2.583 116.988 114.554 -0.248 0.000 2.925 110 T HA 0.289 4.639 4.350 -0.000 0.000 0.285 110 T C 1.090 175.418 174.700 -0.621 0.000 1.021 110 T CA -0.085 61.844 62.100 -0.286 0.000 1.042 110 T CB 1.146 69.835 68.868 -0.298 0.000 1.037 110 T HN 1.002 nan 8.240 nan 0.000 0.481 111 H N 0.915 119.383 119.070 -1.005 0.000 2.489 111 H HA -0.076 4.480 4.556 -0.000 0.000 0.293 111 H C 1.382 176.138 175.328 -0.953 0.000 1.066 111 H CA 1.876 56.768 56.048 -1.926 0.000 1.305 111 H CB -0.137 28.628 29.762 -1.662 0.000 1.386 111 H HN 0.545 nan 8.280 nan 0.000 0.551 112 D N -0.356 119.398 120.400 -1.077 0.000 2.363 112 D HA 0.060 4.700 4.640 -0.000 0.000 0.226 112 D C 1.634 177.729 176.300 -0.342 0.000 1.020 112 D CA 0.642 54.283 54.000 -0.598 0.000 0.892 112 D CB -0.507 39.958 40.800 -0.558 0.000 0.900 112 D HN 0.689 nan 8.370 nan 0.000 0.531 113 G N 0.169 108.775 108.800 -0.323 0.000 2.176 113 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 113 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 113 G C 0.302 175.078 174.900 -0.206 0.000 0.986 113 G CA 0.267 45.266 45.100 -0.168 0.000 0.643 113 G HN 0.763 nan 8.290 nan 0.000 0.522 114 S N -0.717 114.815 115.700 -0.279 0.000 2.601 114 S HA 0.774 5.244 4.470 -0.000 0.000 0.271 114 S C -0.037 174.315 174.600 -0.412 0.000 1.305 114 S CA -0.195 57.815 58.200 -0.317 0.000 1.022 114 S CB 2.740 65.776 63.200 -0.274 0.000 0.940 114 S HN 1.126 nan 8.310 nan 0.000 0.525 115 V N 2.970 122.498 119.914 -0.644 0.000 2.656 115 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 115 V C -0.460 175.176 176.094 -0.764 0.000 1.051 115 V CA -0.702 61.115 62.300 -0.806 0.000 0.893 115 V CB 1.674 32.695 31.823 -1.337 0.000 0.999 115 V HN 1.035 nan 8.190 nan 0.000 0.426 116 M N 5.370 124.704 119.600 -0.444 0.000 2.190 116 M HA 0.684 5.164 4.480 -0.000 0.000 0.312 116 M C -2.246 174.029 176.300 -0.041 0.000 0.990 116 M CA -0.509 54.650 55.300 -0.236 0.000 0.927 116 M CB 1.554 34.064 32.600 -0.151 0.000 1.571 116 M HN 0.658 nan 8.290 nan 0.000 0.427 117 F N 6.927 126.803 119.950 -0.124 0.000 2.536 117 F HA 0.592 5.119 4.527 -0.000 0.000 0.322 117 F C -1.610 174.202 175.800 0.020 0.000 1.144 117 F CA -1.021 56.977 58.000 -0.005 0.000 0.924 117 F CB 1.259 40.347 39.000 0.147 0.000 1.181 117 F HN 0.495 nan 8.300 nan 0.000 0.438 118 I N 8.390 128.710 120.570 -0.418 0.000 2.697 118 I HA 0.257 4.427 4.170 -0.000 0.000 0.279 118 I C -2.439 173.383 176.117 -0.492 0.000 1.171 118 I CA -1.680 59.410 61.300 -0.351 0.000 1.135 118 I CB 0.735 38.621 38.000 -0.190 0.000 1.445 118 I HN 0.306 nan 8.210 nan 0.000 0.541 119 P HA 0.225 nan 4.420 nan 0.000 0.276 119 P C -0.380 176.820 177.300 -0.168 0.000 1.235 119 P CA -0.092 62.733 63.100 -0.458 0.000 0.772 119 P CB 1.565 33.010 31.700 -0.425 0.000 0.871 120 A N 4.421 127.160 122.820 -0.135 0.000 2.274 120 A HA 0.459 4.779 4.320 -0.000 0.000 0.309 120 A C -0.012 177.490 177.584 -0.138 0.000 1.226 120 A CA -0.364 51.638 52.037 -0.059 0.000 0.853 120 A CB 0.430 19.398 19.000 -0.053 0.000 1.146 120 A HN 0.579 nan 8.150 nan 0.000 0.518 121 Q N 1.303 120.927 119.800 -0.294 0.000 2.423 121 Q HA 0.507 4.846 4.340 -0.000 0.000 0.278 121 Q C -0.816 174.919 176.000 -0.441 0.000 1.097 121 Q CA -0.888 54.708 55.803 -0.346 0.000 0.809 121 Q CB 2.718 31.258 28.738 -0.331 0.000 1.391 121 Q HN 0.738 nan 8.270 nan 0.000 0.428 122 R N 1.773 122.139 120.500 -0.224 0.000 2.295 122 R HA 0.495 4.834 4.340 -0.000 0.000 0.324 122 R C -1.621 174.651 176.300 -0.047 0.000 0.968 122 R CA -0.621 55.395 56.100 -0.141 0.000 0.837 122 R CB 0.804 31.066 30.300 -0.064 0.000 1.133 122 R HN 0.559 nan 8.270 nan 0.000 0.450 123 L N 2.712 123.963 121.223 0.047 0.000 2.356 123 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 123 L C -1.103 175.913 176.870 0.244 0.000 0.996 123 L CA -0.004 54.949 54.840 0.188 0.000 0.822 123 L CB 2.313 44.594 42.059 0.370 0.000 1.256 123 L HN 0.469 nan 8.230 nan 0.000 0.413 124 S N 5.370 121.188 115.700 0.197 0.000 2.442 124 S HA 0.763 5.233 4.470 -0.000 0.000 0.297 124 S C -0.827 173.927 174.600 0.257 0.000 1.131 124 S CA -0.326 57.980 58.200 0.178 0.000 1.092 124 S CB 0.275 63.522 63.200 0.078 0.000 0.998 124 S HN 0.508 nan 8.310 nan 0.000 0.478 125 F N 0.273 120.233 119.950 0.016 0.000 2.643 125 F HA 0.660 5.187 4.527 -0.000 0.000 0.314 125 F C -0.815 174.987 175.800 0.003 0.000 1.096 125 F CA -1.636 56.365 58.000 0.003 0.000 0.953 125 F CB 0.962 39.954 39.000 -0.014 0.000 1.345 125 F HN 0.258 nan 8.300 nan 0.000 0.468 126 M N 3.201 122.796 119.600 -0.008 0.000 2.356 126 M HA 0.309 4.789 4.480 -0.000 0.000 0.348 126 M C -0.699 175.475 176.300 -0.210 0.000 1.595 126 M CA 0.273 55.519 55.300 -0.091 0.000 1.095 126 M CB 0.189 32.809 32.600 0.033 0.000 1.963 126 M HN 0.714 nan 8.290 nan 0.000 0.459 127 c N 3.971 122.403 118.600 -0.280 0.000 2.871 127 c HA 0.326 4.896 4.570 -0.000 0.000 0.378 127 c C -1.274 172.739 174.090 -0.128 0.000 1.052 127 c CA -1.001 55.187 56.329 -0.235 0.000 1.250 127 c CB 1.461 43.672 42.510 -0.498 0.000 1.689 127 c HN 0.867 nan 8.230 nan 0.000 0.506 128 D N 6.671 127.036 120.400 -0.059 0.000 2.380 128 D HA 0.373 5.013 4.640 -0.000 0.000 0.230 128 D C -1.334 174.938 176.300 -0.047 0.000 1.154 128 D CA -1.807 52.165 54.000 -0.046 0.000 0.859 128 D CB 1.442 42.224 40.800 -0.031 0.000 1.045 128 D HN 0.551 nan 8.370 nan 0.000 0.495 129 P HA 0.044 nan 4.420 nan 0.000 0.255 129 P C -0.137 177.106 177.300 -0.095 0.000 1.357 129 P CA -0.236 62.825 63.100 -0.067 0.000 0.839 129 P CB -0.222 31.469 31.700 -0.016 0.000 1.356 130 T N 0.804 115.314 114.554 -0.072 0.000 2.871 130 T HA 0.313 4.663 4.350 -0.000 0.000 0.296 130 T C 1.492 176.137 174.700 -0.092 0.000 0.998 130 T CA 1.545 63.608 62.100 -0.063 0.000 1.162 130 T CB -0.063 68.779 68.868 -0.044 0.000 0.947 130 T HN 0.388 nan 8.240 nan 0.000 0.536 131 G N 2.210 110.963 108.800 -0.079 0.000 2.176 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 131 G C 1.095 175.926 174.900 -0.116 0.000 0.986 131 G CA 0.177 45.224 45.100 -0.089 0.000 0.643 131 G HN 0.708 nan 8.290 nan 0.000 0.522 132 V N 1.967 121.800 119.914 -0.134 0.000 2.568 132 V HA -0.050 4.070 4.120 -0.000 0.000 0.253 132 V C 2.131 178.220 176.094 -0.007 0.000 1.072 132 V CA 2.965 65.189 62.300 -0.128 0.000 1.084 132 V CB -0.179 31.608 31.823 -0.060 0.000 0.676 132 V HN 0.661 nan 8.190 nan 0.000 0.469 133 D N -0.242 120.159 120.400 0.001 0.000 2.325 133 D HA 0.083 4.722 4.640 -0.000 0.000 0.225 133 D C 0.886 177.183 176.300 -0.005 0.000 1.096 133 D CA 0.699 54.707 54.000 0.014 0.000 0.844 133 D CB -0.040 40.771 40.800 0.019 0.000 0.925 133 D HN 0.596 nan 8.370 nan 0.000 0.513 134 S N -1.069 114.618 115.700 -0.022 0.000 2.767 134 S HA 0.289 4.759 4.470 -0.000 0.000 0.300 134 S C 0.897 175.483 174.600 -0.024 0.000 1.123 134 S CA -0.703 57.483 58.200 -0.024 0.000 0.992 134 S CB 2.512 65.692 63.200 -0.033 0.000 1.138 134 S HN -0.025 nan 8.310 nan 0.000 0.550 135 E N -0.164 120.024 120.200 -0.021 0.000 2.230 135 E HA -0.062 4.287 4.350 -0.000 0.000 0.192 135 E C 1.292 177.878 176.600 -0.024 0.000 0.987 135 E CA 0.768 57.158 56.400 -0.017 0.000 0.841 135 E CB -0.025 29.667 29.700 -0.012 0.000 0.783 135 E HN 0.756 nan 8.360 nan 0.000 0.481 136 E N -0.255 119.926 120.200 -0.032 0.000 2.158 136 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 136 E C 0.912 177.475 176.600 -0.062 0.000 0.982 136 E CA 0.684 57.061 56.400 -0.039 0.000 0.823 136 E CB 0.043 29.721 29.700 -0.037 0.000 0.766 136 E HN 0.342 nan 8.360 nan 0.000 0.468 137 G N 0.101 108.850 108.800 -0.084 0.000 2.698 137 G HA2 0.033 3.993 3.960 -0.000 0.000 0.225 137 G HA3 0.033 3.993 3.960 -0.000 0.000 0.225 137 G C -0.310 174.452 174.900 -0.230 0.000 1.345 137 G CA -0.647 44.361 45.100 -0.152 0.000 0.871 137 G HN 0.561 nan 8.290 nan 0.000 0.540 138 A N -1.133 121.418 122.820 -0.449 0.000 2.281 138 A HA 0.953 5.273 4.320 -0.000 0.000 0.329 138 A C 0.288 177.646 177.584 -0.377 0.000 1.122 138 A CA 0.627 52.364 52.037 -0.500 0.000 0.850 138 A CB 1.547 20.054 19.000 -0.822 0.000 1.207 138 A HN 1.657 nan 8.150 nan 0.000 0.495 139 T N 0.271 114.730 114.554 -0.159 0.000 2.881 139 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 139 T C -0.964 173.807 174.700 0.117 0.000 1.000 139 T CA -0.194 61.916 62.100 0.017 0.000 0.978 139 T CB 0.867 69.742 68.868 0.012 0.000 0.997 139 T HN 0.751 nan 8.240 nan 0.000 0.443 140 c N 2.170 120.921 118.600 0.252 0.000 2.889 140 c HA 1.005 5.575 4.570 -0.000 0.000 0.307 140 c C -0.367 173.873 174.090 0.249 0.000 1.251 140 c CA -0.543 55.954 56.329 0.280 0.000 1.593 140 c CB 1.378 44.120 42.510 0.386 0.000 2.104 140 c HN 1.085 nan 8.230 nan 0.000 0.476 141 A N 0.941 123.921 122.820 0.268 0.000 2.520 141 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 141 A C -1.525 176.113 177.584 0.090 0.000 1.051 141 A CA -0.438 51.672 52.037 0.122 0.000 0.690 141 A CB 1.596 20.640 19.000 0.073 0.000 1.281 141 A HN 1.472 nan 8.150 nan 0.000 0.402 142 V N 2.202 122.033 119.914 -0.137 0.000 2.777 142 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 142 V C -0.996 174.903 176.094 -0.326 0.000 1.112 142 V CA -0.671 61.451 62.300 -0.296 0.000 0.917 142 V CB 1.907 33.280 31.823 -0.750 0.000 1.018 142 V HN 0.941 nan 8.190 nan 0.000 0.426 143 K N 5.138 125.357 120.400 -0.302 0.000 2.118 143 K HA 0.679 4.999 4.320 -0.000 0.000 0.267 143 K C -1.407 174.764 176.600 -0.716 0.000 0.991 143 K CA -0.052 56.064 56.287 -0.286 0.000 0.916 143 K CB 1.359 33.813 32.500 -0.076 0.000 1.041 143 K HN 0.573 nan 8.250 nan 0.000 0.455 144 F N 0.274 119.982 119.950 -0.404 0.000 2.540 144 F HA 0.672 5.199 4.527 -0.000 0.000 0.317 144 F C 0.659 176.196 175.800 -0.438 0.000 1.104 144 F CA -0.376 57.382 58.000 -0.403 0.000 0.913 144 F CB 2.573 41.543 39.000 -0.051 0.000 1.170 144 F HN 0.635 nan 8.300 nan 0.000 0.450 145 G N 0.286 108.921 108.800 -0.275 0.000 2.430 145 G HA2 0.352 4.312 3.960 -0.000 0.000 0.300 145 G HA3 0.352 4.312 3.960 -0.000 0.000 0.300 145 G C -1.623 173.466 174.900 0.315 0.000 1.330 145 G CA -0.905 44.232 45.100 0.062 0.000 0.813 145 G HN 0.602 nan 8.290 nan 0.000 0.487 146 S N -0.553 115.373 115.700 0.377 0.000 2.560 146 S HA 0.133 4.603 4.470 -0.000 0.000 0.284 146 S C 0.977 175.879 174.600 0.503 0.000 1.327 146 S CA 0.097 58.550 58.200 0.421 0.000 1.055 146 S CB 0.253 63.709 63.200 0.427 0.000 0.868 146 S HN 0.579 nan 8.310 nan 0.000 0.506 147 W N 4.502 125.943 121.300 0.235 0.000 2.494 147 W HA -0.003 4.657 4.660 -0.000 0.000 0.286 147 W C 1.409 177.957 176.519 0.048 0.000 1.218 147 W CA 1.395 58.819 57.345 0.132 0.000 1.313 147 W CB 0.002 29.509 29.460 0.079 0.000 1.105 147 W HN 0.718 nan 8.180 nan 0.000 0.561 148 V N -2.837 117.138 119.914 0.102 0.000 3.645 148 V HA 0.237 4.356 4.120 -0.000 0.000 0.275 148 V C -0.187 175.802 176.094 -0.176 0.000 1.356 148 V CA -0.054 62.174 62.300 -0.120 0.000 1.051 148 V CB -0.868 30.840 31.823 -0.191 0.000 0.828 148 V HN -0.060 nan 8.190 nan 0.000 0.441 149 Y N 2.154 122.550 120.300 0.160 0.000 2.376 149 Y HA 0.730 5.280 4.550 -0.000 0.000 0.325 149 Y C 0.986 176.958 175.900 0.119 0.000 1.199 149 Y CA 0.026 58.207 58.100 0.135 0.000 1.206 149 Y CB 1.666 40.215 38.460 0.150 0.000 1.229 149 Y HN 0.297 nan 8.280 nan 0.000 0.480 150 S N -0.304 115.497 115.700 0.168 0.000 2.758 150 S HA 0.479 4.949 4.470 -0.000 0.000 0.292 150 S C 1.323 175.847 174.600 -0.128 0.000 1.131 150 S CA -0.266 57.795 58.200 -0.231 0.000 0.997 150 S CB 1.124 63.951 63.200 -0.621 0.000 1.111 150 S HN 0.888 nan 8.310 nan 0.000 0.552 151 G N -0.096 108.517 108.800 -0.312 0.000 2.470 151 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 151 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 151 G C 0.797 175.702 174.900 0.008 0.000 1.121 151 G CA 0.370 45.381 45.100 -0.149 0.000 0.766 151 G HN 0.573 nan 8.290 nan 0.000 0.553 152 F N 0.955 120.857 119.950 -0.080 0.000 2.293 152 F HA 0.115 4.642 4.527 -0.000 0.000 0.300 152 F C 2.446 178.229 175.800 -0.029 0.000 1.086 152 F CA 0.915 58.888 58.000 -0.045 0.000 1.375 152 F CB -0.134 38.840 39.000 -0.044 0.000 1.045 152 F HN 0.238 nan 8.300 nan 0.000 0.516 153 E N -0.840 119.460 120.200 0.167 0.000 2.256 153 E HA 0.251 4.601 4.350 -0.000 0.000 0.198 153 E C 0.273 176.842 176.600 -0.051 0.000 0.908 153 E CA 0.423 56.846 56.400 0.039 0.000 0.915 153 E CB 0.760 30.500 29.700 0.067 0.000 0.890 153 E HN 0.080 nan 8.360 nan 0.000 0.484 154 I N 1.367 121.942 120.570 0.008 0.000 2.466 154 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 154 I C -1.116 175.037 176.117 0.061 0.000 1.026 154 I CA -0.984 60.327 61.300 0.018 0.000 1.078 154 I CB 1.881 39.914 38.000 0.056 0.000 1.249 154 I HN -0.057 nan 8.210 nan 0.000 0.429 155 D N 6.412 126.846 120.400 0.058 0.000 2.252 155 D HA 0.635 5.275 4.640 -0.000 0.000 0.245 155 D C -1.017 175.326 176.300 0.072 0.000 1.009 155 D CA -0.192 53.845 54.000 0.061 0.000 0.870 155 D CB 1.736 42.568 40.800 0.054 0.000 1.251 155 D HN 0.294 nan 8.370 nan 0.000 0.460 156 L N 2.050 123.316 121.223 0.072 0.000 2.322 156 L HA 0.625 4.965 4.340 -0.000 0.000 0.269 156 L C 0.217 177.124 176.870 0.061 0.000 1.012 156 L CA -0.838 54.047 54.840 0.075 0.000 0.815 156 L CB 1.670 43.780 42.059 0.085 0.000 1.295 156 L HN 0.257 nan 8.230 nan 0.000 0.438 157 K N -0.047 120.387 120.400 0.057 0.000 2.551 157 K HA 0.522 4.842 4.320 -0.000 0.000 0.269 157 K C -1.371 175.251 176.600 0.035 0.000 0.949 157 K CA -0.568 55.746 56.287 0.044 0.000 0.849 157 K CB 2.684 35.209 32.500 0.042 0.000 1.411 157 K HN 0.753 nan 8.250 nan 0.000 0.432 158 T N -1.883 112.688 114.554 0.029 0.000 2.908 158 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 158 T C 0.179 174.888 174.700 0.014 0.000 1.034 158 T CA -0.731 61.380 62.100 0.019 0.000 1.010 158 T CB 1.521 70.405 68.868 0.027 0.000 1.068 158 T HN 0.376 nan 8.240 nan 0.000 0.481 159 D N 0.552 120.956 120.400 0.006 0.000 2.162 159 D HA 0.111 4.751 4.640 -0.000 0.000 0.203 159 D C 0.885 177.188 176.300 0.005 0.000 0.967 159 D CA 1.198 55.200 54.000 0.004 0.000 0.840 159 D CB 0.446 41.244 40.800 -0.003 0.000 0.972 159 D HN 0.690 nan 8.370 nan 0.000 0.482 160 T N -1.126 113.432 114.554 0.007 0.000 2.865 160 T HA 0.230 4.580 4.350 -0.000 0.000 0.294 160 T C -0.881 173.826 174.700 0.011 0.000 1.119 160 T CA -0.707 61.397 62.100 0.007 0.000 1.007 160 T CB 1.700 70.571 68.868 0.005 0.000 1.225 160 T HN -0.359 nan 8.240 nan 0.000 0.515 161 D N 1.018 121.423 120.400 0.009 0.000 2.369 161 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 161 D C -0.032 176.271 176.300 0.004 0.000 1.077 161 D CA 0.216 54.222 54.000 0.010 0.000 0.842 161 D CB 0.487 41.292 40.800 0.008 0.000 0.947 161 D HN 0.336 nan 8.370 nan 0.000 0.509 162 Q N 1.045 120.847 119.800 0.003 0.000 2.331 162 Q HA 0.256 4.595 4.340 -0.000 0.000 0.257 162 Q C -0.008 175.992 176.000 -0.001 0.000 0.957 162 Q CA -0.472 55.330 55.803 -0.003 0.000 0.923 162 Q CB 2.224 30.960 28.738 -0.003 0.000 1.212 162 Q HN -0.073 nan 8.270 nan 0.000 0.443 163 V N 2.614 122.523 119.914 -0.008 0.000 2.655 163 V HA -0.060 4.059 4.120 -0.000 0.000 0.300 163 V C 0.672 176.762 176.094 -0.007 0.000 1.044 163 V CA -0.073 62.225 62.300 -0.004 0.000 1.095 163 V CB 0.754 32.557 31.823 -0.032 0.000 0.952 163 V HN 0.640 nan 8.190 nan 0.000 0.485 164 D N 4.269 124.667 120.400 -0.004 0.000 2.346 164 D HA 0.119 4.758 4.640 -0.000 0.000 0.260 164 D C 0.402 176.704 176.300 0.003 0.000 1.252 164 D CA 0.204 54.200 54.000 -0.006 0.000 0.895 164 D CB 0.842 41.630 40.800 -0.019 0.000 1.097 164 D HN 0.473 nan 8.370 nan 0.000 0.489 165 L N 3.060 124.293 121.223 0.016 0.000 2.818 165 L HA 0.025 4.365 4.340 -0.000 0.000 0.243 165 L C 2.036 178.958 176.870 0.087 0.000 1.185 165 L CA -0.121 54.748 54.840 0.048 0.000 0.988 165 L CB 0.111 42.163 42.059 -0.013 0.000 1.292 165 L HN 0.313 nan 8.230 nan 0.000 0.519 166 S N -2.389 113.348 115.700 0.061 0.000 2.522 166 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 166 S C 1.404 176.057 174.600 0.087 0.000 0.986 166 S CA 0.444 58.684 58.200 0.068 0.000 0.929 166 S CB 0.040 63.269 63.200 0.049 0.000 0.769 166 S HN 0.269 nan 8.310 nan 0.000 0.529 167 S N 0.368 116.123 115.700 0.091 0.000 2.602 167 S HA 0.336 4.806 4.470 -0.000 0.000 0.240 167 S C -0.409 174.263 174.600 0.120 0.000 0.992 167 S CA -0.712 57.546 58.200 0.096 0.000 0.971 167 S CB -0.257 62.988 63.200 0.076 0.000 0.855 167 S HN 0.628 nan 8.310 nan 0.000 0.481 168 Y N 2.376 122.709 120.300 0.055 0.000 2.425 168 Y HA 0.213 4.762 4.550 -0.000 0.000 0.331 168 Y C 0.037 176.025 175.900 0.148 0.000 1.157 168 Y CA -0.875 57.277 58.100 0.086 0.000 1.372 168 Y CB 0.216 38.712 38.460 0.060 0.000 1.253 168 Y HN 0.290 nan 8.280 nan 0.000 0.536 169 Y N 6.347 126.287 120.300 -0.601 0.000 2.697 169 Y HA 0.237 4.787 4.550 -0.000 0.000 0.349 169 Y C 0.940 176.779 175.900 -0.103 0.000 1.120 169 Y CA -0.595 57.316 58.100 -0.316 0.000 1.468 169 Y CB 0.342 38.576 38.460 -0.377 0.000 1.182 169 Y HN 0.795 nan 8.280 nan 0.000 0.525 170 A N 3.527 126.257 122.820 -0.150 0.000 2.019 170 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 170 A C 1.750 179.109 177.584 -0.375 0.000 1.164 170 A CA 1.764 53.709 52.037 -0.154 0.000 0.644 170 A CB -0.353 18.611 19.000 -0.059 0.000 0.805 170 A HN 0.623 nan 8.150 nan 0.000 0.449 171 S N -0.120 115.027 115.700 -0.922 0.000 2.537 171 S HA 0.247 4.717 4.470 -0.000 0.000 0.246 171 S C 0.490 174.543 174.600 -0.912 0.000 1.036 171 S CA 0.086 57.807 58.200 -0.799 0.000 1.041 171 S CB -0.132 62.748 63.200 -0.534 0.000 0.799 171 S HN 0.538 nan 8.310 nan 0.000 0.456 172 S N 1.539 116.792 115.700 -0.745 0.000 2.584 172 S HA 0.176 4.646 4.470 -0.000 0.000 0.270 172 S C 1.354 175.916 174.600 -0.062 0.000 1.346 172 S CA -0.340 57.788 58.200 -0.119 0.000 1.018 172 S CB 0.482 63.740 63.200 0.096 0.000 0.899 172 S HN 0.193 nan 8.310 nan 0.000 0.542 173 K N 1.473 121.837 120.400 -0.060 0.000 2.288 173 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 173 K C -0.378 175.912 176.600 -0.515 0.000 1.048 173 K CA 1.040 57.128 56.287 -0.331 0.000 0.956 173 K CB -0.238 31.965 32.500 -0.495 0.000 0.746 173 K HN 0.650 nan 8.250 nan 0.000 0.461 174 Y N 1.246 121.657 120.300 0.185 0.000 2.393 174 Y HA 0.195 4.745 4.550 -0.000 0.000 0.341 174 Y C 0.288 176.341 175.900 0.255 0.000 0.988 174 Y CA -1.514 56.731 58.100 0.243 0.000 1.078 174 Y CB 1.314 39.968 38.460 0.324 0.000 1.203 174 Y HN -0.011 nan 8.280 nan 0.000 0.453 175 E N 2.690 123.076 120.200 0.310 0.000 2.214 175 E HA 0.507 4.856 4.350 -0.000 0.000 0.274 175 E C -1.154 175.507 176.600 0.101 0.000 0.977 175 E CA -0.782 55.719 56.400 0.168 0.000 0.827 175 E CB 1.426 31.183 29.700 0.095 0.000 1.130 175 E HN 0.401 nan 8.360 nan 0.000 0.394 176 I N 4.468 124.963 120.570 -0.125 0.000 2.325 176 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 176 I C 0.995 177.076 176.117 -0.060 0.000 1.019 176 I CA -0.291 60.919 61.300 -0.149 0.000 1.302 176 I CB 0.821 38.554 38.000 -0.444 0.000 1.401 176 I HN 0.822 nan 8.210 nan 0.000 0.485 177 L N 4.466 125.697 121.223 0.012 0.000 2.168 177 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 177 L C 0.797 177.662 176.870 -0.009 0.000 1.078 177 L CA 0.692 55.534 54.840 0.004 0.000 0.780 177 L CB -0.102 41.967 42.059 0.017 0.000 0.939 177 L HN 0.790 nan 8.230 nan 0.000 0.451 178 S N -1.140 114.559 115.700 -0.002 0.000 2.547 178 S HA 0.763 5.233 4.470 -0.000 0.000 0.270 178 S C -1.100 173.490 174.600 -0.017 0.000 1.150 178 S CA -0.404 57.788 58.200 -0.014 0.000 0.850 178 S CB 2.323 65.521 63.200 -0.004 0.000 1.118 178 S HN 0.080 nan 8.310 nan 0.000 0.461 179 A N 1.912 124.711 122.820 -0.035 0.000 2.446 179 A HA 0.812 5.132 4.320 -0.000 0.000 0.282 179 A C -0.128 177.429 177.584 -0.045 0.000 1.102 179 A CA -0.272 51.735 52.037 -0.049 0.000 0.737 179 A CB 0.917 19.872 19.000 -0.075 0.000 1.212 179 A HN 1.714 nan 8.150 nan 0.000 0.434 180 T N -0.066 114.460 114.554 -0.047 0.000 2.924 180 T HA 0.758 5.108 4.350 -0.000 0.000 0.291 180 T C -0.729 173.938 174.700 -0.055 0.000 1.045 180 T CA -0.664 61.414 62.100 -0.036 0.000 1.015 180 T CB 1.607 70.464 68.868 -0.019 0.000 1.103 180 T HN 0.868 nan 8.240 nan 0.000 0.496 181 Q N 0.707 120.492 119.800 -0.025 0.000 2.337 181 Q HA 0.541 4.881 4.340 -0.000 0.000 0.260 181 Q C -1.521 174.490 176.000 0.019 0.000 0.982 181 Q CA -0.882 54.916 55.803 -0.008 0.000 0.734 181 Q CB 1.452 30.223 28.738 0.055 0.000 1.272 181 Q HN 0.609 nan 8.270 nan 0.000 0.461 182 T N 2.132 116.697 114.554 0.018 0.000 2.815 182 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 182 T C -0.455 174.266 174.700 0.034 0.000 1.000 182 T CA -0.684 61.430 62.100 0.023 0.000 0.958 182 T CB 1.316 70.193 68.868 0.014 0.000 0.944 182 T HN 0.532 nan 8.240 nan 0.000 0.442 183 R N 3.022 123.544 120.500 0.037 0.000 2.538 183 R HA 0.116 4.456 4.340 -0.000 0.000 0.282 183 R C -0.481 175.838 176.300 0.031 0.000 1.009 183 R CA 0.551 56.675 56.100 0.040 0.000 1.063 183 R CB 0.376 30.699 30.300 0.038 0.000 0.945 183 R HN 0.640 nan 8.270 nan 0.000 0.414 184 Q N 2.461 122.280 119.800 0.032 0.000 2.389 184 Q HA 0.403 4.743 4.340 -0.000 0.000 0.277 184 Q C -1.417 174.581 176.000 -0.004 0.000 1.082 184 Q CA -1.042 54.770 55.803 0.016 0.000 0.810 184 Q CB 3.000 31.751 28.738 0.020 0.000 1.374 184 Q HN 0.384 nan 8.270 nan 0.000 0.422 185 V N 1.801 121.686 119.914 -0.049 0.000 2.513 185 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 185 V C -0.494 175.425 176.094 -0.292 0.000 1.035 185 V CA -0.805 61.404 62.300 -0.151 0.000 0.889 185 V CB 1.761 33.488 31.823 -0.161 0.000 0.988 185 V HN 0.649 nan 8.190 nan 0.000 0.440 186 Q N 3.214 122.779 119.800 -0.392 0.000 2.330 186 Q HA 0.482 4.821 4.340 -0.000 0.000 0.269 186 Q C -1.318 174.237 176.000 -0.741 0.000 1.022 186 Q CA -0.564 54.932 55.803 -0.511 0.000 0.796 186 Q CB 2.432 30.943 28.738 -0.377 0.000 1.271 186 Q HN 0.753 nan 8.270 nan 0.000 0.450 187 H N 2.511 121.336 119.070 -0.408 0.000 2.511 187 H HA 0.355 4.911 4.556 -0.000 0.000 0.328 187 H C -0.945 174.146 175.328 -0.394 0.000 1.044 187 H CA -0.303 55.572 56.048 -0.288 0.000 1.212 187 H CB 0.793 30.471 29.762 -0.140 0.000 1.428 187 H HN 0.478 nan 8.280 nan 0.000 0.483 188 Y N 0.415 120.793 120.300 0.131 0.000 2.364 188 Y HA 0.085 4.635 4.550 -0.000 0.000 0.340 188 Y C 1.738 177.672 175.900 0.057 0.000 0.975 188 Y CA -0.648 57.487 58.100 0.059 0.000 1.089 188 Y CB 1.902 40.366 38.460 0.007 0.000 1.192 188 Y HN 0.576 nan 8.280 nan 0.000 0.454 189 S N 0.954 116.766 115.700 0.188 0.000 2.400 189 S HA -0.292 4.178 4.470 -0.000 0.000 0.234 189 S C 1.990 176.649 174.600 0.098 0.000 1.049 189 S CA 2.229 60.495 58.200 0.110 0.000 1.039 189 S CB -0.486 62.760 63.200 0.078 0.000 0.856 189 S HN 0.968 nan 8.310 nan 0.000 0.465 190 C N -0.365 118.997 119.300 0.104 0.000 2.432 190 C HA 0.241 4.701 4.460 -0.000 0.000 0.282 190 C C 1.007 176.049 174.990 0.087 0.000 1.388 190 C CA -1.314 57.745 59.018 0.068 0.000 1.777 190 C CB -1.758 25.998 27.740 0.027 0.000 1.882 190 C HN 0.515 nan 8.230 nan 0.000 0.520 191 C N 0.514 119.894 119.300 0.134 0.000 2.516 191 C HA 0.447 4.907 4.460 -0.000 0.000 0.338 191 C C -1.386 173.681 174.990 0.129 0.000 1.132 191 C CA -0.508 58.597 59.018 0.145 0.000 1.310 191 C CB 1.246 29.117 27.740 0.217 0.000 1.898 191 C HN 0.231 nan 8.230 nan 0.000 0.452 192 P HA -0.090 nan 4.420 nan 0.000 0.218 192 P C 0.473 177.769 177.300 -0.007 0.000 1.149 192 P CA 1.145 64.305 63.100 0.099 0.000 0.817 192 P CB 0.076 31.871 31.700 0.157 0.000 0.785 193 E N 1.518 121.618 120.200 -0.167 0.000 2.392 193 E HA 0.097 4.447 4.350 -0.000 0.000 0.264 193 E C -2.359 173.884 176.600 -0.594 0.000 1.024 193 E CA -1.949 53.975 56.400 -0.793 0.000 0.903 193 E CB -0.287 28.943 29.700 -0.784 0.000 0.963 193 E HN 0.172 nan 8.360 nan 0.000 0.432 194 P HA 0.221 nan 4.420 nan 0.000 0.277 194 P C -1.194 175.739 177.300 -0.611 0.000 1.271 194 P CA -0.428 62.405 63.100 -0.446 0.000 0.795 194 P CB 0.385 31.889 31.700 -0.327 0.000 1.101 195 Y N -0.545 119.638 120.300 -0.195 0.000 2.386 195 Y HA 0.342 4.892 4.550 -0.000 0.000 0.334 195 Y C 0.106 175.973 175.900 -0.054 0.000 1.002 195 Y CA -0.808 57.254 58.100 -0.063 0.000 1.068 195 Y CB 1.584 40.077 38.460 0.056 0.000 1.203 195 Y HN 0.076 nan 8.280 nan 0.000 0.443 196 I N 3.560 124.214 120.570 0.141 0.000 2.412 196 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 196 I C -0.480 175.738 176.117 0.168 0.000 0.987 196 I CA -0.923 60.440 61.300 0.104 0.000 1.180 196 I CB 1.233 39.275 38.000 0.069 0.000 1.340 196 I HN 0.709 nan 8.210 nan 0.000 0.455 197 D N 4.091 124.568 120.400 0.129 0.000 2.559 197 D HA 0.613 5.253 4.640 -0.000 0.000 0.250 197 D C -1.203 175.145 176.300 0.081 0.000 1.135 197 D CA -0.636 53.429 54.000 0.108 0.000 0.955 197 D CB 1.983 42.855 40.800 0.120 0.000 1.442 197 D HN 0.126 nan 8.370 nan 0.000 0.471 198 V N 0.829 120.797 119.914 0.090 0.000 2.417 198 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 198 V C -0.433 175.724 176.094 0.105 0.000 1.024 198 V CA -0.876 61.488 62.300 0.107 0.000 0.861 198 V CB 1.274 33.188 31.823 0.152 0.000 0.985 198 V HN 0.680 nan 8.190 nan 0.000 0.436 199 N N 4.160 122.892 118.700 0.052 0.000 2.501 199 N HA 0.369 5.109 4.740 -0.000 0.000 0.245 199 N C -1.022 174.468 175.510 -0.033 0.000 0.974 199 N CA -0.690 52.368 53.050 0.014 0.000 0.941 199 N CB 1.231 39.725 38.487 0.013 0.000 1.122 199 N HN 0.556 nan 8.380 nan 0.000 0.507 200 L N 5.528 126.697 121.223 -0.089 0.000 2.278 200 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 200 L C -1.181 175.602 176.870 -0.145 0.000 1.072 200 L CA -0.247 54.460 54.840 -0.222 0.000 0.819 200 L CB 0.962 42.736 42.059 -0.476 0.000 1.176 200 L HN 0.186 nan 8.230 nan 0.000 0.435 201 V N 6.104 125.962 119.914 -0.093 0.000 2.448 201 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 201 V C -0.411 175.676 176.094 -0.012 0.000 1.025 201 V CA -0.627 61.658 62.300 -0.024 0.000 0.859 201 V CB 1.801 33.624 31.823 0.000 0.000 0.988 201 V HN 0.515 nan 8.190 nan 0.000 0.431 202 V N 4.987 124.932 119.914 0.051 0.000 2.540 202 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 202 V C -0.237 176.005 176.094 0.246 0.000 1.035 202 V CA -0.985 61.369 62.300 0.090 0.000 0.873 202 V CB 2.027 33.867 31.823 0.028 0.000 0.992 202 V HN 0.773 nan 8.190 nan 0.000 0.428 203 K N 4.932 125.456 120.400 0.208 0.000 2.244 203 K HA 0.792 5.112 4.320 -0.000 0.000 0.260 203 K C -1.144 175.625 176.600 0.283 0.000 0.951 203 K CA -0.327 56.079 56.287 0.199 0.000 0.826 203 K CB 2.293 34.830 32.500 0.062 0.000 1.108 203 K HN 0.694 nan 8.250 nan 0.000 0.433 204 F N -0.436 119.510 119.950 -0.007 0.000 2.741 204 F HA 0.644 5.170 4.527 -0.000 0.000 0.313 204 F C -1.289 174.546 175.800 0.057 0.000 1.153 204 F CA -1.401 56.611 58.000 0.019 0.000 0.931 204 F CB 1.368 40.382 39.000 0.024 0.000 1.335 204 F HN 0.514 nan 8.300 nan 0.000 0.460 205 R N -0.131 120.479 120.500 0.184 0.000 2.716 205 R HA 0.424 4.764 4.340 -0.000 0.000 0.271 205 R C -1.813 174.669 176.300 0.304 0.000 1.028 205 R CA -1.093 55.077 56.100 0.117 0.000 0.883 205 R CB 1.561 31.875 30.300 0.023 0.000 1.250 205 R HN 0.756 nan 8.270 nan 0.000 0.465 206 E N 1.632 121.977 120.200 0.241 0.000 2.529 206 E HA -0.060 4.290 4.350 -0.000 0.000 0.259 206 E C -0.388 176.237 176.600 0.041 0.000 0.966 206 E CA 0.286 56.748 56.400 0.104 0.000 0.937 206 E CB 0.698 30.426 29.700 0.046 0.000 0.923 206 E HN 0.230 nan 8.360 nan 0.000 0.468 207 R N 2.624 123.109 120.500 -0.025 0.000 2.490 207 R HA 0.163 4.503 4.340 -0.000 0.000 0.280 207 R C -0.121 176.163 176.300 -0.026 0.000 1.077 207 R CA 0.043 56.135 56.100 -0.013 0.000 1.065 207 R CB 0.572 30.851 30.300 -0.034 0.000 1.003 207 R HN 0.425 nan 8.270 nan 0.000 0.470 208 R N 0.000 120.492 120.500 -0.013 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535