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 3ofy_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 Q N 0.355 120.146 119.800 -0.014 0.000 2.105 2 Q HA -0.236 4.104 4.340 -0.000 0.000 0.217 2 Q C 0.498 176.481 176.000 -0.027 0.000 1.029 2 Q CA 1.628 57.417 55.803 -0.023 0.000 0.899 2 Q CB -0.287 28.427 28.738 -0.040 0.000 1.000 2 Q HN 0.441 nan 8.270 nan 0.000 0.414 3 K N 0.873 121.249 120.400 -0.040 0.000 2.183 3 K HA 0.414 4.734 4.320 -0.000 0.000 0.274 3 K C -0.778 175.800 176.600 -0.036 0.000 1.009 3 K CA -0.431 55.814 56.287 -0.070 0.000 0.888 3 K CB 2.336 34.765 32.500 -0.118 0.000 1.078 3 K HN -0.072 nan 8.250 nan 0.000 0.459 4 V N 3.388 123.272 119.914 -0.050 0.000 2.834 4 V HA 0.008 4.128 4.120 -0.000 0.000 0.301 4 V C 0.066 176.154 176.094 -0.010 0.000 1.066 4 V CA -0.412 61.885 62.300 -0.005 0.000 1.052 4 V CB 0.977 32.796 31.823 -0.006 0.000 1.021 4 V HN 0.760 nan 8.190 nan 0.000 0.480 5 H N 7.766 126.813 119.070 -0.039 0.000 3.091 5 H HA 0.113 4.669 4.556 0.000 0.000 0.289 5 H C -1.576 173.699 175.328 -0.088 0.000 0.995 5 H CA -0.821 55.196 56.048 -0.050 0.000 1.461 5 H CB 1.430 31.209 29.762 0.028 0.000 1.510 5 H HN 0.544 nan 8.280 nan 0.000 0.546 6 P HA -0.152 nan 4.420 nan 0.000 0.223 6 P C 0.902 178.126 177.300 -0.127 0.000 1.144 6 P CA 1.043 63.984 63.100 -0.265 0.000 0.783 6 P CB 0.540 32.055 31.700 -0.307 0.000 0.771 7 N N 0.257 118.918 118.700 -0.064 0.000 2.240 7 N HA -0.034 4.706 4.740 -0.000 0.000 0.187 7 N C 2.186 177.743 175.510 0.078 0.000 1.042 7 N CA 1.579 54.696 53.050 0.111 0.000 0.861 7 N CB -1.134 37.536 38.487 0.305 0.000 1.026 7 N HN -0.068 nan 8.380 nan 0.000 0.441 8 G N 0.957 109.877 108.800 0.200 0.000 2.476 8 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 8 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 8 G C 1.539 176.433 174.900 -0.011 0.000 1.164 8 G CA 1.080 46.200 45.100 0.032 0.000 0.768 8 G HN 0.372 nan 8.290 nan 0.000 0.560 9 I N 0.457 121.041 120.570 0.023 0.000 2.248 9 I HA -0.110 4.060 4.170 -0.000 0.000 0.248 9 I C 2.154 178.252 176.117 -0.032 0.000 1.107 9 I CA 1.124 62.422 61.300 -0.004 0.000 1.373 9 I CB 0.020 38.010 38.000 -0.016 0.000 1.055 9 I HN 0.037 nan 8.210 nan 0.000 0.418 10 R N -0.383 120.085 120.500 -0.052 0.000 2.702 10 R HA 0.225 4.565 4.340 -0.000 0.000 0.314 10 R C 1.359 177.568 176.300 -0.151 0.000 1.152 10 R CA -0.133 55.925 56.100 -0.069 0.000 1.097 10 R CB 0.155 30.430 30.300 -0.042 0.000 1.343 10 R HN 0.395 nan 8.270 nan 0.000 0.575 11 L N -1.042 120.036 121.223 -0.241 0.000 2.062 11 L HA 0.056 4.396 4.340 -0.000 0.000 0.202 11 L C 2.326 178.929 176.870 -0.445 0.000 1.079 11 L CA 1.285 55.788 54.840 -0.563 0.000 0.755 11 L CB -0.786 40.766 42.059 -0.846 0.000 0.913 11 L HN 0.375 nan 8.230 nan 0.000 0.445 12 G N 0.716 109.433 108.800 -0.138 0.000 2.532 12 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.222 12 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.222 12 G C 0.723 175.669 174.900 0.077 0.000 1.102 12 G CA 0.654 45.830 45.100 0.128 0.000 0.742 12 G HN 0.219 nan 8.290 nan 0.000 0.577 13 I N -0.277 120.288 120.570 -0.008 0.000 2.512 13 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 13 I C 0.319 176.426 176.117 -0.016 0.000 1.069 13 I CA -1.069 60.237 61.300 0.010 0.000 1.056 13 I CB 1.458 39.470 38.000 0.019 0.000 1.229 13 I HN -0.120 nan 8.210 nan 0.000 0.429 14 V N 4.076 123.992 119.914 0.004 0.000 5.961 14 V HA -0.276 3.844 4.120 -0.000 0.000 0.311 14 V C 0.077 176.154 176.094 -0.028 0.000 0.552 14 V CA 1.163 63.464 62.300 0.002 0.000 0.641 14 V CB -1.949 29.884 31.823 0.017 0.000 0.286 14 V HN 1.006 nan 8.190 nan 0.000 0.939 15 K N 0.345 120.708 120.400 -0.062 0.000 2.688 15 K HA 0.514 4.833 4.320 -0.000 0.000 0.270 15 K C -2.959 173.544 176.600 -0.162 0.000 1.013 15 K CA -0.721 55.505 56.287 -0.103 0.000 0.924 15 K CB 2.509 34.929 32.500 -0.132 0.000 1.378 15 K HN 0.143 nan 8.250 nan 0.000 0.402 16 P HA 0.305 nan 4.420 nan 0.000 0.287 16 P C -0.318 176.957 177.300 -0.041 0.000 1.270 16 P CA -0.626 62.487 63.100 0.022 0.000 0.844 16 P CB 0.736 32.475 31.700 0.064 0.000 1.068 17 W N 1.293 122.588 121.300 -0.009 0.000 1.833 17 W HA 0.142 4.802 4.660 0.000 0.000 0.390 17 W C 1.144 177.644 176.519 -0.032 0.000 1.680 17 W CA 0.023 57.354 57.345 -0.024 0.000 1.828 17 W CB 0.207 29.635 29.460 -0.053 0.000 1.357 17 W HN 0.483 nan 8.180 nan 0.000 0.720 18 N N -1.261 117.571 118.700 0.219 0.000 2.211 18 N HA -0.002 4.738 4.740 -0.000 0.000 0.216 18 N C -0.425 175.115 175.510 0.050 0.000 1.240 18 N CA 0.023 53.138 53.050 0.107 0.000 0.895 18 N CB 0.555 39.090 38.487 0.080 0.000 1.102 18 N HN -0.035 nan 8.380 nan 0.000 0.498 19 S N 0.425 116.108 115.700 -0.029 0.000 2.217 19 S HA 0.092 4.562 4.470 -0.000 0.000 0.168 19 S C 0.362 174.632 174.600 -0.551 0.000 1.526 19 S CA -0.295 57.695 58.200 -0.350 0.000 1.150 19 S CB 0.949 63.833 63.200 -0.526 0.000 1.158 19 S HN 0.073 nan 8.310 nan 0.000 0.473 20 T N 3.264 117.678 114.554 -0.233 0.000 3.366 20 T HA 0.147 4.497 4.350 -0.000 0.000 0.249 20 T C 0.407 175.068 174.700 -0.065 0.000 1.028 20 T CA -0.475 61.541 62.100 -0.141 0.000 0.938 20 T CB -0.304 68.587 68.868 0.039 0.000 1.046 20 T HN 0.716 nan 8.240 nan 0.000 0.587 21 W N -0.168 121.149 121.300 0.028 0.000 2.767 21 W HA 0.667 5.327 4.660 -0.000 0.000 0.375 21 W C -1.041 175.568 176.519 0.150 0.000 1.461 21 W CA -1.679 55.703 57.345 0.062 0.000 1.415 21 W CB 0.300 29.771 29.460 0.017 0.000 1.581 21 W HN 0.059 nan 8.180 nan 0.000 0.672 22 F N 1.235 121.573 119.950 0.647 0.000 2.540 22 F HA 0.721 5.248 4.527 -0.000 0.000 0.317 22 F C -1.033 175.078 175.800 0.518 0.000 1.104 22 F CA -1.182 57.121 58.000 0.506 0.000 0.913 22 F CB 1.476 40.602 39.000 0.211 0.000 1.170 22 F HN 0.618 nan 8.300 nan 0.000 0.450 23 A N 4.975 127.544 122.820 -0.418 0.000 2.604 23 A HA 0.484 4.804 4.320 -0.000 0.000 0.295 23 A C -0.971 176.344 177.584 -0.448 0.000 1.067 23 A CA -0.994 50.745 52.037 -0.496 0.000 0.683 23 A CB 1.110 20.080 19.000 -0.050 0.000 1.281 23 A HN 0.764 nan 8.150 nan 0.000 0.407 24 N N 0.165 118.651 118.700 -0.357 0.000 2.179 24 N HA 0.151 4.891 4.740 -0.000 0.000 0.247 24 N C 0.686 176.169 175.510 -0.046 0.000 1.293 24 N CA 1.427 54.377 53.050 -0.167 0.000 0.943 24 N CB -0.138 38.303 38.487 -0.078 0.000 1.064 24 N HN 0.646 nan 8.380 nan 0.000 0.416 25 T N 0.178 114.728 114.554 -0.006 0.000 2.969 25 T HA 0.188 4.538 4.350 -0.000 0.000 0.258 25 T C 1.249 175.984 174.700 0.057 0.000 0.962 25 T CA -0.111 62.005 62.100 0.027 0.000 0.903 25 T CB 0.700 69.564 68.868 -0.008 0.000 1.177 25 T HN 0.141 nan 8.240 nan 0.000 0.511 26 K N 1.956 122.374 120.400 0.030 0.000 2.365 26 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 26 K C 1.533 178.143 176.600 0.017 0.000 1.042 26 K CA 0.825 57.123 56.287 0.019 0.000 0.987 26 K CB 0.282 32.782 32.500 0.001 0.000 0.779 26 K HN 0.544 nan 8.250 nan 0.000 0.484 27 E N -1.350 118.865 120.200 0.024 0.000 2.743 27 E HA 0.018 4.368 4.350 -0.000 0.000 0.222 27 E C 1.022 177.625 176.600 0.005 0.000 0.959 27 E CA -0.293 56.098 56.400 -0.014 0.000 1.198 27 E CB -0.737 28.916 29.700 -0.079 0.000 1.100 27 E HN 0.030 nan 8.360 nan 0.000 0.518 28 F N 2.504 122.429 119.950 -0.041 0.000 2.451 28 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 28 F C 2.113 177.964 175.800 0.085 0.000 1.101 28 F CA 1.235 59.260 58.000 0.041 0.000 1.436 28 F CB 0.223 39.265 39.000 0.071 0.000 1.074 28 F HN 0.181 nan 8.300 nan 0.000 0.553 29 A N -0.207 122.701 122.820 0.147 0.000 1.929 29 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 29 A C 1.790 179.379 177.584 0.008 0.000 1.176 29 A CA 1.913 54.007 52.037 0.095 0.000 0.628 29 A CB -0.708 18.346 19.000 0.090 0.000 0.816 29 A HN 0.375 nan 8.150 nan 0.000 0.444 30 D N -0.138 120.236 120.400 -0.043 0.000 2.120 30 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 30 D C 1.567 177.768 176.300 -0.165 0.000 0.972 30 D CA 1.232 55.181 54.000 -0.086 0.000 0.837 30 D CB -0.534 40.209 40.800 -0.094 0.000 0.989 30 D HN 0.567 nan 8.370 nan 0.000 0.469 31 N N -0.031 118.497 118.700 -0.285 0.000 2.513 31 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 31 N C 1.440 176.797 175.510 -0.255 0.000 1.056 31 N CA 0.144 52.899 53.050 -0.491 0.000 0.907 31 N CB 0.148 38.022 38.487 -1.021 0.000 0.954 31 N HN 0.146 nan 8.380 nan 0.000 0.445 32 L N -0.072 121.053 121.223 -0.163 0.000 2.130 32 L HA -0.064 4.276 4.340 -0.000 0.000 0.200 32 L C 1.938 178.790 176.870 -0.031 0.000 1.075 32 L CA 0.837 55.633 54.840 -0.074 0.000 0.768 32 L CB -0.224 41.874 42.059 0.066 0.000 0.933 32 L HN 0.074 nan 8.230 nan 0.000 0.451 33 D N -0.208 120.221 120.400 0.050 0.000 2.117 33 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 33 D C 2.313 178.627 176.300 0.024 0.000 0.987 33 D CA 1.590 55.655 54.000 0.108 0.000 0.829 33 D CB 0.164 40.999 40.800 0.059 0.000 0.961 33 D HN 0.227 nan 8.370 nan 0.000 0.460 34 S N -0.767 114.892 115.700 -0.069 0.000 2.481 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 34 S C 1.611 176.143 174.600 -0.114 0.000 0.996 34 S CA 1.039 59.184 58.200 -0.093 0.000 0.942 34 S CB 0.002 63.124 63.200 -0.131 0.000 0.768 34 S HN 0.037 nan 8.310 nan 0.000 0.520 35 D N 0.274 120.552 120.400 -0.203 0.000 2.194 35 D HA 0.129 4.769 4.640 -0.000 0.000 0.204 35 D C 0.848 176.956 176.300 -0.320 0.000 0.964 35 D CA 0.830 54.653 54.000 -0.295 0.000 0.846 35 D CB -0.119 40.422 40.800 -0.433 0.000 0.962 35 D HN 0.511 nan 8.370 nan 0.000 0.490 36 F N -0.037 119.939 119.950 0.043 0.000 2.776 36 F HA 0.228 4.755 4.527 -0.000 0.000 0.300 36 F C 2.038 177.853 175.800 0.025 0.000 1.116 36 F CA 0.107 58.128 58.000 0.036 0.000 1.375 36 F CB 0.146 39.162 39.000 0.027 0.000 1.109 36 F HN -0.206 nan 8.300 nan 0.000 0.585 37 K N 0.554 121.026 120.400 0.121 0.000 2.067 37 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 37 K C 2.416 179.042 176.600 0.043 0.000 1.048 37 K CA 1.518 57.835 56.287 0.050 0.000 0.954 37 K CB -0.975 31.512 32.500 -0.021 0.000 0.737 37 K HN 0.287 nan 8.250 nan 0.000 0.444 38 V N -0.439 119.497 119.914 0.037 0.000 2.594 38 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 38 V C 2.137 178.320 176.094 0.148 0.000 1.069 38 V CA 1.385 63.740 62.300 0.092 0.000 1.082 38 V CB -0.546 31.310 31.823 0.055 0.000 0.680 38 V HN 0.123 nan 8.190 nan 0.000 0.469 39 R N -0.137 120.441 120.500 0.130 0.000 2.115 39 R HA -0.053 4.287 4.340 -0.000 0.000 0.226 39 R C 2.423 178.819 176.300 0.159 0.000 1.100 39 R CA 1.401 57.589 56.100 0.148 0.000 0.980 39 R CB -0.349 30.061 30.300 0.183 0.000 0.875 39 R HN 0.549 nan 8.270 nan 0.000 0.445 40 Q N -0.763 119.138 119.800 0.167 0.000 2.500 40 Q HA -0.106 4.234 4.340 -0.000 0.000 0.213 40 Q C 0.732 176.872 176.000 0.234 0.000 0.974 40 Q CA 1.315 57.213 55.803 0.158 0.000 0.918 40 Q CB 0.101 28.912 28.738 0.121 0.000 0.980 40 Q HN 0.504 nan 8.270 nan 0.000 0.505 41 Y N -2.232 118.092 120.300 0.040 0.000 2.576 41 Y HA -0.003 4.547 4.550 0.000 0.000 0.282 41 Y C 1.430 177.346 175.900 0.026 0.000 1.139 41 Y CA -0.286 57.830 58.100 0.027 0.000 1.265 41 Y CB 0.395 38.867 38.460 0.021 0.000 1.376 41 Y HN 0.025 nan 8.280 nan 0.000 0.511 42 L N 0.498 121.804 121.223 0.137 0.000 2.013 42 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 42 L C 2.607 179.487 176.870 0.017 0.000 1.073 42 L CA 2.788 57.655 54.840 0.045 0.000 0.753 42 L CB -1.831 40.270 42.059 0.071 0.000 0.890 42 L HN 0.437 nan 8.230 nan 0.000 0.432 43 T N -3.479 111.101 114.554 0.045 0.000 2.951 43 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 43 T C 1.947 176.656 174.700 0.013 0.000 1.073 43 T CA 0.749 62.868 62.100 0.031 0.000 1.134 43 T CB -0.051 68.843 68.868 0.044 0.000 0.884 43 T HN 0.081 nan 8.240 nan 0.000 0.479 44 K N 1.220 121.628 120.400 0.014 0.000 2.062 44 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 44 K C 2.168 178.729 176.600 -0.065 0.000 1.051 44 K CA 1.217 57.500 56.287 -0.006 0.000 0.941 44 K CB -0.135 32.382 32.500 0.029 0.000 0.719 44 K HN 0.566 nan 8.250 nan 0.000 0.440 45 E N 0.260 120.380 120.200 -0.132 0.000 2.014 45 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 45 E C 1.359 177.905 176.600 -0.089 0.000 0.980 45 E CA 0.584 56.886 56.400 -0.164 0.000 0.807 45 E CB 0.059 29.592 29.700 -0.278 0.000 0.770 45 E HN 0.146 nan 8.360 nan 0.000 0.451 46 L N 1.413 122.597 121.223 -0.065 0.000 2.777 46 L HA 0.115 4.455 4.340 -0.000 0.000 0.244 46 L C 1.572 178.431 176.870 -0.019 0.000 1.235 46 L CA -0.560 54.259 54.840 -0.035 0.000 1.062 46 L CB -0.131 41.915 42.059 -0.022 0.000 1.340 46 L HN 0.166 nan 8.230 nan 0.000 0.439 47 A N 0.483 123.291 122.820 -0.020 0.000 1.845 47 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 47 A C 2.376 179.957 177.584 -0.006 0.000 1.195 47 A CA 1.702 53.734 52.037 -0.008 0.000 0.616 47 A CB -0.281 18.716 19.000 -0.005 0.000 0.832 47 A HN 0.442 nan 8.150 nan 0.000 0.443 48 K N -0.257 120.137 120.400 -0.010 0.000 2.152 48 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 48 K C 1.917 178.513 176.600 -0.007 0.000 1.048 48 K CA 1.220 57.502 56.287 -0.008 0.000 0.933 48 K CB -0.323 32.171 32.500 -0.010 0.000 0.721 48 K HN 0.385 nan 8.250 nan 0.000 0.447 49 A N 0.541 123.356 122.820 -0.008 0.000 2.178 49 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 49 A C 0.309 177.893 177.584 -0.001 0.000 1.157 49 A CA 1.116 53.149 52.037 -0.006 0.000 0.689 49 A CB -0.235 18.761 19.000 -0.007 0.000 0.787 49 A HN 0.333 nan 8.150 nan 0.000 0.465 50 S N -1.657 114.043 115.700 -0.000 0.000 3.823 50 S HA -0.120 4.350 4.470 -0.000 0.000 0.560 50 S C -0.296 174.310 174.600 0.009 0.000 0.724 50 S CA 0.416 58.617 58.200 0.002 0.000 1.394 50 S CB -1.899 61.302 63.200 0.001 0.000 0.856 50 S HN 1.394 nan 8.310 nan 0.000 0.768 51 V N 3.296 123.217 119.914 0.011 0.000 2.488 51 V HA 0.563 4.683 4.120 -0.000 0.000 0.277 51 V C 1.016 177.126 176.094 0.027 0.000 1.046 51 V CA 0.618 62.932 62.300 0.024 0.000 0.986 51 V CB 1.703 33.541 31.823 0.025 0.000 0.989 51 V HN 0.802 nan 8.190 nan 0.000 0.475 52 S N 5.978 121.707 115.700 0.047 0.000 2.646 52 S HA 0.357 4.827 4.470 -0.000 0.000 0.192 52 S C 0.403 175.024 174.600 0.035 0.000 1.218 52 S CA -0.003 58.221 58.200 0.039 0.000 1.545 52 S CB 0.034 63.273 63.200 0.064 0.000 0.737 52 S HN 0.991 nan 8.310 nan 0.000 0.467 53 R N 0.906 121.417 120.500 0.018 0.000 2.726 53 R HA 0.525 4.865 4.340 -0.000 0.000 0.272 53 R C -0.551 175.797 176.300 0.080 0.000 1.097 53 R CA -0.164 55.925 56.100 -0.017 0.000 1.198 53 R CB 0.196 30.394 30.300 -0.169 0.000 1.114 53 R HN 0.579 nan 8.270 nan 0.000 0.550 54 I N 2.776 123.395 120.570 0.080 0.000 2.649 54 I HA 0.201 4.371 4.170 -0.000 0.000 0.275 54 I C -0.739 175.451 176.117 0.122 0.000 1.153 54 I CA -1.027 60.349 61.300 0.128 0.000 1.069 54 I CB 1.305 39.366 38.000 0.100 0.000 1.227 54 I HN 0.676 nan 8.210 nan 0.000 0.505 55 V N 4.767 124.781 119.914 0.167 0.000 3.336 55 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 55 V C 0.042 176.215 176.094 0.133 0.000 1.073 55 V CA -0.282 62.103 62.300 0.141 0.000 1.074 55 V CB 1.658 33.588 31.823 0.177 0.000 1.161 55 V HN 0.541 nan 8.190 nan 0.000 0.460 56 I N 0.511 121.165 120.570 0.140 0.000 2.775 56 I HA 0.543 4.713 4.170 -0.000 0.000 0.295 56 I C -1.062 175.217 176.117 0.270 0.000 1.287 56 I CA -0.430 60.977 61.300 0.178 0.000 1.029 56 I CB 2.565 40.679 38.000 0.190 0.000 1.282 56 I HN 0.796 nan 8.210 nan 0.000 0.426 57 E N 5.092 125.426 120.200 0.223 0.000 2.274 57 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 57 E C -1.296 175.368 176.600 0.107 0.000 0.891 57 E CA -0.883 55.659 56.400 0.236 0.000 0.784 57 E CB 2.390 32.185 29.700 0.159 0.000 1.225 57 E HN 0.520 nan 8.360 nan 0.000 0.412 58 R N 2.335 122.856 120.500 0.034 0.000 2.402 58 R HA 0.358 4.698 4.340 -0.000 0.000 0.290 58 R C -2.333 173.926 176.300 -0.068 0.000 1.321 58 R CA -1.460 54.572 56.100 -0.114 0.000 1.283 58 R CB 0.504 30.597 30.300 -0.344 0.000 1.111 58 R HN 0.232 nan 8.270 nan 0.000 0.578 59 P HA -0.083 nan 4.420 nan 0.000 0.309 59 P C 0.041 177.337 177.300 -0.007 0.000 1.423 59 P CA -0.139 62.975 63.100 0.024 0.000 0.814 59 P CB 0.145 31.863 31.700 0.029 0.000 1.900 60 A N 0.159 122.980 122.820 0.002 0.000 2.993 60 A HA 0.050 4.370 4.320 -0.000 0.000 0.281 60 A C 0.413 177.978 177.584 -0.032 0.000 1.847 60 A CA 0.097 52.129 52.037 -0.009 0.000 1.470 60 A CB -1.465 17.535 19.000 0.002 0.000 1.028 60 A HN 0.361 nan 8.150 nan 0.000 0.604 61 K N -0.163 120.201 120.400 -0.059 0.000 3.150 61 K HA -0.144 4.176 4.320 -0.000 0.000 0.267 61 K C 0.225 176.784 176.600 -0.069 0.000 1.028 61 K CA 1.174 57.415 56.287 -0.076 0.000 0.753 61 K CB -1.815 30.650 32.500 -0.059 0.000 1.288 61 K HN 0.838 nan 8.250 nan 0.000 0.473 62 S N -0.338 115.317 115.700 -0.075 0.000 3.081 62 S HA 0.880 5.350 4.470 -0.000 0.000 0.316 62 S C -1.101 173.454 174.600 -0.076 0.000 1.089 62 S CA -0.419 57.745 58.200 -0.058 0.000 0.897 62 S CB 1.678 64.860 63.200 -0.031 0.000 1.358 62 S HN 0.400 nan 8.310 nan 0.000 0.678 63 I N 1.470 122.012 120.570 -0.046 0.000 2.733 63 I HA 0.248 4.418 4.170 -0.000 0.000 0.267 63 I C 0.328 176.442 176.117 -0.004 0.000 1.506 63 I CA -0.337 60.939 61.300 -0.039 0.000 1.231 63 I CB 0.623 38.585 38.000 -0.063 0.000 1.596 63 I HN 0.722 nan 8.210 nan 0.000 0.413 64 R N 4.036 124.547 120.500 0.019 0.000 2.056 64 R HA 0.188 4.528 4.340 -0.000 0.000 0.227 64 R C 0.197 176.516 176.300 0.032 0.000 1.149 64 R CA 1.136 57.252 56.100 0.027 0.000 0.937 64 R CB -0.068 30.255 30.300 0.039 0.000 0.835 64 R HN 0.501 nan 8.270 nan 0.000 0.430 65 V N 2.284 122.229 119.914 0.052 0.000 3.964 65 V HA -0.179 3.941 4.120 -0.000 0.000 0.444 65 V C -0.562 175.561 176.094 0.047 0.000 0.680 65 V CA 0.727 63.062 62.300 0.058 0.000 1.854 65 V CB -1.513 30.337 31.823 0.046 0.000 2.264 65 V HN 0.456 nan 8.190 nan 0.000 0.491 66 T N 6.379 120.969 114.554 0.060 0.000 2.845 66 T HA 0.626 4.976 4.350 -0.000 0.000 0.288 66 T C 0.388 175.112 174.700 0.040 0.000 0.980 66 T CA -0.474 61.633 62.100 0.012 0.000 1.071 66 T CB 1.583 70.436 68.868 -0.025 0.000 0.941 66 T HN 0.471 nan 8.240 nan 0.000 0.487 67 I N 3.687 124.245 120.570 -0.020 0.000 2.692 67 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 67 I C 0.633 176.758 176.117 0.013 0.000 1.191 67 I CA -0.591 60.727 61.300 0.029 0.000 1.128 67 I CB -0.588 37.423 38.000 0.018 0.000 1.585 67 I HN 0.646 nan 8.210 nan 0.000 0.558 68 H N 2.867 121.949 119.070 0.021 0.000 3.216 68 H HA 0.021 4.577 4.556 -0.000 0.000 0.283 68 H C 0.563 175.897 175.328 0.010 0.000 0.921 68 H CA 0.915 56.973 56.048 0.016 0.000 1.419 68 H CB 0.690 30.463 29.762 0.018 0.000 1.460 68 H HN 0.377 nan 8.280 nan 0.000 0.553 69 T N 0.805 115.406 114.554 0.078 0.000 2.868 69 T HA 0.474 4.824 4.350 -0.000 0.000 0.306 69 T C 0.731 175.450 174.700 0.032 0.000 1.224 69 T CA 0.020 62.149 62.100 0.048 0.000 1.012 69 T CB 1.483 70.366 68.868 0.024 0.000 1.221 69 T HN 0.540 nan 8.240 nan 0.000 0.499 70 A N 2.556 125.390 122.820 0.023 0.000 1.878 70 A HA 0.280 4.600 4.320 -0.000 0.000 0.213 70 A C 1.087 178.675 177.584 0.008 0.000 1.192 70 A CA 0.558 52.604 52.037 0.015 0.000 0.619 70 A CB -0.100 18.907 19.000 0.011 0.000 0.837 70 A HN 0.734 nan 8.150 nan 0.000 0.446 71 R N 0.449 120.952 120.500 0.005 0.000 2.471 71 R HA 0.239 4.579 4.340 -0.000 0.000 0.292 71 R C -2.193 174.106 176.300 -0.003 0.000 1.192 71 R CA -1.673 54.428 56.100 0.000 0.000 1.257 71 R CB 0.704 31.003 30.300 -0.001 0.000 1.130 71 R HN 0.328 nan 8.270 nan 0.000 0.558 72 P HA -0.123 nan 4.420 nan 0.000 0.223 72 P C 1.225 178.520 177.300 -0.008 0.000 1.151 72 P CA 1.003 64.098 63.100 -0.008 0.000 0.787 72 P CB 0.364 32.057 31.700 -0.010 0.000 0.788 73 G N 0.682 109.478 108.800 -0.007 0.000 2.408 73 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 73 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 73 G C 1.423 176.318 174.900 -0.008 0.000 1.150 73 G CA 0.098 45.193 45.100 -0.007 0.000 0.776 73 G HN 0.348 nan 8.290 nan 0.000 0.542 74 I N 0.510 121.076 120.570 -0.008 0.000 3.684 74 I HA 0.157 4.327 4.170 -0.000 0.000 0.304 74 I C 1.667 177.777 176.117 -0.012 0.000 1.278 74 I CA 0.034 61.329 61.300 -0.010 0.000 1.272 74 I CB 0.327 38.321 38.000 -0.009 0.000 1.029 74 I HN 0.022 nan 8.210 nan 0.000 0.458 75 V N 0.602 120.509 119.914 -0.012 0.000 2.922 75 V HA 0.023 4.143 4.120 -0.000 0.000 0.242 75 V C 1.826 177.912 176.094 -0.013 0.000 1.094 75 V CA 1.130 63.422 62.300 -0.013 0.000 1.106 75 V CB 0.548 32.364 31.823 -0.012 0.000 0.799 75 V HN 0.259 nan 8.190 nan 0.000 0.474 76 I N -0.924 119.639 120.570 -0.011 0.000 3.325 76 I HA 0.386 4.556 4.170 -0.000 0.000 0.237 76 I C 2.160 178.272 176.117 -0.009 0.000 1.068 76 I CA 1.084 62.378 61.300 -0.010 0.000 1.511 76 I CB -0.755 37.239 38.000 -0.010 0.000 1.409 76 I HN 0.374 nan 8.210 nan 0.000 0.464 77 G N 1.687 110.482 108.800 -0.009 0.000 3.024 77 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.339 77 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.339 77 G C 0.848 175.744 174.900 -0.007 0.000 1.200 77 G CA 0.742 45.837 45.100 -0.008 0.000 0.968 77 G HN 0.400 nan 8.290 nan 0.000 0.593 78 K N 1.583 121.979 120.400 -0.007 0.000 2.686 78 K HA 0.254 4.574 4.320 -0.000 0.000 0.244 78 K C 0.310 176.907 176.600 -0.006 0.000 1.262 78 K CA 0.537 56.821 56.287 -0.006 0.000 1.199 78 K CB -0.487 32.009 32.500 -0.007 0.000 1.428 78 K HN 0.332 nan 8.250 nan 0.000 0.247 79 K N 0.478 120.875 120.400 -0.005 0.000 3.012 79 K HA -0.237 4.083 4.320 -0.000 0.000 0.259 79 K C 0.614 177.211 176.600 -0.005 0.000 0.989 79 K CA 1.065 57.349 56.287 -0.005 0.000 0.728 79 K CB -1.888 30.610 32.500 -0.004 0.000 1.260 79 K HN 0.932 nan 8.250 nan 0.000 0.480 80 G N -0.986 107.810 108.800 -0.006 0.000 2.217 80 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.246 80 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.246 80 G C 0.746 175.642 174.900 -0.006 0.000 0.990 80 G CA 0.389 45.485 45.100 -0.006 0.000 0.627 80 G HN 0.360 nan 8.290 nan 0.000 0.522 81 E N 1.002 121.198 120.200 -0.006 0.000 2.171 81 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 81 E C 1.612 178.207 176.600 -0.009 0.000 0.997 81 E CA 1.894 58.290 56.400 -0.006 0.000 0.810 81 E CB -0.196 29.500 29.700 -0.006 0.000 0.738 81 E HN 0.595 nan 8.360 nan 0.000 0.467 82 D N -0.781 119.612 120.400 -0.010 0.000 2.347 82 D HA -0.085 4.555 4.640 -0.000 0.000 0.213 82 D C 1.738 178.028 176.300 -0.015 0.000 0.985 82 D CA 0.808 54.799 54.000 -0.014 0.000 0.879 82 D CB 0.287 41.078 40.800 -0.015 0.000 0.919 82 D HN 0.230 nan 8.370 nan 0.000 0.526 83 V N -1.772 118.135 119.914 -0.011 0.000 3.608 83 V HA 0.126 4.246 4.120 -0.000 0.000 0.269 83 V C 1.736 177.827 176.094 -0.005 0.000 1.245 83 V CA 0.550 62.844 62.300 -0.009 0.000 1.138 83 V CB 0.322 32.140 31.823 -0.008 0.000 0.841 83 V HN -0.066 nan 8.190 nan 0.000 0.451 84 E N 1.295 121.492 120.200 -0.005 0.000 2.170 84 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 84 E C 1.615 178.216 176.600 0.001 0.000 0.981 84 E CA 0.584 56.983 56.400 -0.000 0.000 0.830 84 E CB -0.015 29.684 29.700 -0.001 0.000 0.775 84 E HN 0.510 nan 8.360 nan 0.000 0.470 85 K N 0.550 120.946 120.400 -0.008 0.000 2.633 85 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 85 K C 1.581 178.170 176.600 -0.019 0.000 1.033 85 K CA 0.419 56.697 56.287 -0.015 0.000 0.980 85 K CB 0.161 32.642 32.500 -0.033 0.000 0.800 85 K HN 0.271 nan 8.250 nan 0.000 0.493 86 L N -1.772 119.449 121.223 -0.003 0.000 2.806 86 L HA 0.146 4.486 4.340 -0.000 0.000 0.242 86 L C 2.140 179.028 176.870 0.030 0.000 1.068 86 L CA -0.183 54.662 54.840 0.009 0.000 0.923 86 L CB -0.019 42.037 42.059 -0.004 0.000 1.364 86 L HN -0.081 nan 8.230 nan 0.000 0.511 87 R N 0.807 121.319 120.500 0.019 0.000 2.107 87 R HA -0.116 4.224 4.340 -0.000 0.000 0.223 87 R C 2.169 178.484 176.300 0.026 0.000 1.138 87 R CA 1.349 57.461 56.100 0.019 0.000 0.900 87 R CB -0.266 30.040 30.300 0.010 0.000 0.814 87 R HN -0.015 nan 8.270 nan 0.000 0.437 88 K N 1.097 121.511 120.400 0.024 0.000 2.147 88 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 88 K C 1.939 178.566 176.600 0.045 0.000 1.049 88 K CA 1.168 57.470 56.287 0.025 0.000 0.936 88 K CB -0.138 32.373 32.500 0.019 0.000 0.722 88 K HN 0.059 nan 8.250 nan 0.000 0.446 89 V N 1.188 121.144 119.914 0.070 0.000 2.343 89 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 89 V C 2.285 178.481 176.094 0.170 0.000 1.051 89 V CA 1.897 64.281 62.300 0.140 0.000 1.036 89 V CB -0.332 31.586 31.823 0.158 0.000 0.654 89 V HN 0.361 nan 8.190 nan 0.000 0.451 90 V N -2.552 117.440 119.914 0.130 0.000 3.578 90 V HA 0.500 4.620 4.120 -0.000 0.000 0.290 90 V C 1.742 177.857 176.094 0.034 0.000 1.376 90 V CA 0.897 63.258 62.300 0.102 0.000 1.083 90 V CB 0.113 32.009 31.823 0.122 0.000 0.911 90 V HN 0.293 nan 8.190 nan 0.000 0.433 91 A N -0.316 122.520 122.820 0.026 0.000 2.275 91 A HA 0.233 4.553 4.320 -0.000 0.000 0.212 91 A C 1.508 179.088 177.584 -0.008 0.000 1.201 91 A CA 1.038 53.076 52.037 0.003 0.000 0.843 91 A CB -0.187 18.816 19.000 0.005 0.000 0.873 91 A HN 0.563 nan 8.150 nan 0.000 0.492 92 D N -1.107 119.290 120.400 -0.005 0.000 2.856 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.283 92 D C 1.294 177.570 176.300 -0.041 0.000 1.051 92 D CA 0.192 54.182 54.000 -0.018 0.000 0.965 92 D CB 0.042 40.839 40.800 -0.005 0.000 1.201 92 D HN 0.177 nan 8.370 nan 0.000 0.474 93 I N 0.544 121.080 120.570 -0.056 0.000 3.334 93 I HA 0.185 4.355 4.170 -0.000 0.000 0.282 93 I C 1.298 177.361 176.117 -0.090 0.000 1.313 93 I CA 0.541 61.781 61.300 -0.100 0.000 1.396 93 I CB -0.388 37.496 38.000 -0.193 0.000 1.054 93 I HN 0.039 nan 8.210 nan 0.000 0.495 94 A N -0.727 122.053 122.820 -0.068 0.000 2.252 94 A HA 0.586 4.906 4.320 -0.000 0.000 0.213 94 A C 1.996 179.531 177.584 -0.082 0.000 1.188 94 A CA 0.586 52.578 52.037 -0.076 0.000 0.863 94 A CB -0.413 18.549 19.000 -0.063 0.000 0.893 94 A HN 0.615 nan 8.150 nan 0.000 0.495 95 G N -0.662 108.098 108.800 -0.067 0.000 4.526 95 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 95 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 95 G C 0.798 175.664 174.900 -0.058 0.000 1.428 95 G CA 0.864 45.925 45.100 -0.064 0.000 0.928 95 G HN 1.724 nan 8.290 nan 0.000 0.639 96 V N -0.265 119.608 119.914 -0.068 0.000 3.170 96 V HA 0.739 4.859 4.120 -0.000 0.000 0.309 96 V C -1.860 174.206 176.094 -0.048 0.000 1.071 96 V CA -1.668 60.596 62.300 -0.061 0.000 1.063 96 V CB 0.739 32.516 31.823 -0.077 0.000 1.123 96 V HN 0.366 nan 8.190 nan 0.000 0.464 97 P HA 0.317 nan 4.420 nan 0.000 0.265 97 P C -0.719 176.566 177.300 -0.026 0.000 1.187 97 P CA 0.470 63.554 63.100 -0.027 0.000 0.766 97 P CB 0.355 32.042 31.700 -0.022 0.000 0.820 98 A N 2.909 125.720 122.820 -0.016 0.000 2.273 98 A HA 0.303 4.623 4.320 -0.000 0.000 0.315 98 A C 0.058 177.639 177.584 -0.003 0.000 1.256 98 A CA -0.454 51.577 52.037 -0.010 0.000 0.851 98 A CB 0.379 19.378 19.000 -0.003 0.000 1.172 98 A HN 0.533 nan 8.150 nan 0.000 0.508 99 Q N 3.193 122.992 119.800 -0.002 0.000 3.150 99 Q HA 0.268 4.608 4.340 -0.000 0.000 0.297 99 Q C -0.033 175.970 176.000 0.005 0.000 1.382 99 Q CA -0.623 55.181 55.803 0.002 0.000 1.059 99 Q CB -0.362 28.378 28.738 0.003 0.000 1.559 99 Q HN 0.789 nan 8.270 nan 0.000 0.548 100 I N 2.174 122.747 120.570 0.004 0.000 3.163 100 I HA -0.219 3.951 4.170 -0.000 0.000 0.332 100 I C -1.129 174.989 176.117 0.000 0.000 1.205 100 I CA 1.241 62.544 61.300 0.005 0.000 1.473 100 I CB 0.101 38.103 38.000 0.003 0.000 1.300 100 I HN 0.540 nan 8.210 nan 0.000 0.532 101 N N 7.039 125.738 118.700 -0.002 0.000 2.484 101 N HA 0.669 5.409 4.740 -0.000 0.000 0.269 101 N C -1.200 174.293 175.510 -0.028 0.000 1.237 101 N CA -0.347 52.695 53.050 -0.014 0.000 0.838 101 N CB 1.874 40.355 38.487 -0.011 0.000 1.593 101 N HN 0.646 nan 8.380 nan 0.000 0.485 102 I N -2.351 118.190 120.570 -0.049 0.000 2.894 102 I HA 0.946 5.116 4.170 -0.000 0.000 0.302 102 I C -1.211 174.833 176.117 -0.122 0.000 1.188 102 I CA -1.087 60.168 61.300 -0.075 0.000 1.014 102 I CB 2.309 40.281 38.000 -0.046 0.000 1.242 102 I HN 0.465 nan 8.210 nan 0.000 0.430 103 A N 3.564 126.263 122.820 -0.203 0.000 2.371 103 A HA 0.625 4.945 4.320 -0.000 0.000 0.311 103 A C -0.668 176.832 177.584 -0.139 0.000 1.068 103 A CA -0.557 51.332 52.037 -0.248 0.000 0.744 103 A CB 1.632 20.284 19.000 -0.580 0.000 1.239 103 A HN 0.904 nan 8.150 nan 0.000 0.435 104 E N 0.889 121.050 120.200 -0.065 0.000 2.322 104 E HA 0.604 4.954 4.350 -0.000 0.000 0.257 104 E C -1.319 175.295 176.600 0.023 0.000 1.155 104 E CA -0.433 55.959 56.400 -0.015 0.000 0.936 104 E CB 1.214 30.908 29.700 -0.010 0.000 1.130 104 E HN 0.365 nan 8.360 nan 0.000 0.465 105 V N 4.154 124.086 119.914 0.030 0.000 2.439 105 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 105 V C -0.443 175.667 176.094 0.026 0.000 1.008 105 V CA -0.907 61.419 62.300 0.044 0.000 0.846 105 V CB 0.971 32.826 31.823 0.053 0.000 1.031 105 V HN 0.622 nan 8.190 nan 0.000 0.441 106 R N 4.392 124.905 120.500 0.023 0.000 2.442 106 R HA 0.284 4.624 4.340 -0.000 0.000 0.291 106 R C -0.136 176.171 176.300 0.011 0.000 1.069 106 R CA -0.198 55.910 56.100 0.014 0.000 1.022 106 R CB -0.246 30.061 30.300 0.012 0.000 0.976 106 R HN 0.729 nan 8.270 nan 0.000 0.443 107 K N 2.487 122.892 120.400 0.007 0.000 4.326 107 K HA -0.091 4.229 4.320 -0.000 0.000 0.299 107 K C -1.937 174.666 176.600 0.006 0.000 1.005 107 K CA 0.497 56.787 56.287 0.005 0.000 0.935 107 K CB -0.797 31.704 32.500 0.003 0.000 1.551 107 K HN 0.579 nan 8.250 nan 0.000 0.438 108 P HA -0.170 nan 4.420 nan 0.000 0.223 108 P C 0.885 178.186 177.300 0.002 0.000 1.151 108 P CA 1.172 64.275 63.100 0.006 0.000 0.787 108 P CB 0.334 32.037 31.700 0.005 0.000 0.788 109 E N -0.283 119.918 120.200 0.002 0.000 2.516 109 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 109 E C 1.652 178.255 176.600 0.006 0.000 1.069 109 E CA 0.236 56.637 56.400 0.002 0.000 0.876 109 E CB -0.880 28.822 29.700 0.003 0.000 0.843 109 E HN 0.231 nan 8.360 nan 0.000 0.530 110 L N -0.622 120.604 121.223 0.004 0.000 2.664 110 L HA 0.206 4.546 4.340 -0.000 0.000 0.233 110 L C 0.167 177.039 176.870 0.004 0.000 1.113 110 L CA -0.021 54.823 54.840 0.006 0.000 0.896 110 L CB 0.525 42.584 42.059 -0.000 0.000 1.163 110 L HN -0.127 nan 8.230 nan 0.000 0.497 111 D N 0.644 121.043 120.400 -0.002 0.000 2.338 111 D HA 0.141 4.781 4.640 -0.000 0.000 0.255 111 D C 1.207 177.493 176.300 -0.023 0.000 1.237 111 D CA 0.648 54.643 54.000 -0.009 0.000 0.883 111 D CB 1.983 42.779 40.800 -0.006 0.000 1.087 111 D HN 0.321 nan 8.370 nan 0.000 0.485 112 A N 5.384 128.188 122.820 -0.028 0.000 1.896 112 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 112 A C 2.024 179.547 177.584 -0.102 0.000 1.206 112 A CA 1.934 53.935 52.037 -0.060 0.000 0.647 112 A CB -0.386 18.576 19.000 -0.064 0.000 0.828 112 A HN 0.670 nan 8.150 nan 0.000 0.455 113 K N -0.833 119.511 120.400 -0.094 0.000 2.148 113 K HA 0.043 4.363 4.320 -0.000 0.000 0.204 113 K C 1.942 178.499 176.600 -0.072 0.000 1.050 113 K CA 0.899 57.125 56.287 -0.101 0.000 0.942 113 K CB -0.204 32.249 32.500 -0.078 0.000 0.724 113 K HN 0.508 nan 8.250 nan 0.000 0.446 114 L N 0.087 121.283 121.223 -0.046 0.000 2.044 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 114 L C 2.331 179.181 176.870 -0.034 0.000 1.075 114 L CA 0.836 55.657 54.840 -0.030 0.000 0.747 114 L CB -0.363 41.688 42.059 -0.014 0.000 0.903 114 L HN 0.102 nan 8.230 nan 0.000 0.435 115 V N -0.023 119.870 119.914 -0.034 0.000 2.594 115 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 115 V C 2.490 178.561 176.094 -0.039 0.000 1.069 115 V CA 1.699 63.983 62.300 -0.027 0.000 1.082 115 V CB 0.035 31.849 31.823 -0.014 0.000 0.680 115 V HN 0.438 nan 8.190 nan 0.000 0.469 116 A N -0.659 122.121 122.820 -0.068 0.000 1.898 116 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 116 A C 1.935 179.480 177.584 -0.066 0.000 1.183 116 A CA 1.478 53.464 52.037 -0.085 0.000 0.622 116 A CB -0.574 18.335 19.000 -0.152 0.000 0.824 116 A HN 0.568 nan 8.150 nan 0.000 0.444 117 D N -0.168 120.196 120.400 -0.062 0.000 2.218 117 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 117 D C 2.174 178.457 176.300 -0.029 0.000 0.976 117 D CA 1.473 55.446 54.000 -0.045 0.000 0.853 117 D CB -0.297 40.481 40.800 -0.036 0.000 0.939 117 D HN 0.441 nan 8.370 nan 0.000 0.481 118 S N 0.188 115.873 115.700 -0.025 0.000 2.368 118 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 118 S C 1.998 176.591 174.600 -0.012 0.000 1.030 118 S CA 0.741 58.931 58.200 -0.016 0.000 0.999 118 S CB -0.186 63.005 63.200 -0.015 0.000 0.844 118 S HN 0.237 nan 8.310 nan 0.000 0.459 119 I N 0.604 121.165 120.570 -0.014 0.000 2.876 119 I HA -0.003 4.167 4.170 -0.000 0.000 0.264 119 I C 1.704 177.819 176.117 -0.004 0.000 1.204 119 I CA 0.829 62.127 61.300 -0.004 0.000 1.485 119 I CB -0.476 37.525 38.000 0.002 0.000 1.103 119 I HN 0.236 nan 8.210 nan 0.000 0.446 120 T N -0.178 114.363 114.554 -0.021 0.000 3.252 120 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 120 T C 1.397 176.089 174.700 -0.015 0.000 1.123 120 T CA 0.610 62.693 62.100 -0.030 0.000 1.006 120 T CB -0.034 68.802 68.868 -0.054 0.000 0.992 120 T HN 0.164 nan 8.240 nan 0.000 0.547 121 S N 0.416 116.113 115.700 -0.004 0.000 2.787 121 S HA 0.079 4.549 4.470 -0.000 0.000 0.255 121 S C 1.635 176.241 174.600 0.009 0.000 1.051 121 S CA -0.539 57.663 58.200 0.004 0.000 1.124 121 S CB 0.487 63.687 63.200 0.001 0.000 1.104 121 S HN 0.677 nan 8.310 nan 0.000 0.623 122 Q N 0.047 119.853 119.800 0.010 0.000 2.342 122 Q HA 0.389 4.729 4.340 -0.000 0.000 0.261 122 Q C 1.642 177.659 176.000 0.027 0.000 0.841 122 Q CA -0.084 55.727 55.803 0.014 0.000 0.969 122 Q CB -0.363 28.378 28.738 0.006 0.000 1.136 122 Q HN 0.320 nan 8.270 nan 0.000 0.528 123 L N 1.217 122.461 121.223 0.035 0.000 2.201 123 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 123 L C 0.859 177.765 176.870 0.061 0.000 1.105 123 L CA 1.264 56.140 54.840 0.061 0.000 0.775 123 L CB 0.256 42.352 42.059 0.063 0.000 0.913 123 L HN 0.210 nan 8.230 nan 0.000 0.440 124 E N -0.690 119.536 120.200 0.043 0.000 2.489 124 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 124 E C 1.307 177.932 176.600 0.041 0.000 1.057 124 E CA 0.189 56.617 56.400 0.046 0.000 0.866 124 E CB 0.161 29.889 29.700 0.046 0.000 0.916 124 E HN 0.222 nan 8.360 nan 0.000 0.500 125 R N 0.521 121.044 120.500 0.037 0.000 2.397 125 R HA 0.252 4.592 4.340 -0.000 0.000 0.241 125 R C -0.131 176.190 176.300 0.034 0.000 0.914 125 R CA -0.155 55.962 56.100 0.029 0.000 1.071 125 R CB 0.322 30.633 30.300 0.019 0.000 1.116 125 R HN -0.032 nan 8.270 nan 0.000 0.524 126 R N 0.166 120.696 120.500 0.050 0.000 3.407 126 R HA -0.071 4.269 4.340 -0.000 0.000 0.277 126 R C 0.761 177.083 176.300 0.038 0.000 1.119 126 R CA 0.912 57.047 56.100 0.059 0.000 0.750 126 R CB -2.960 27.373 30.300 0.055 0.000 1.258 126 R HN 0.267 nan 8.270 nan 0.000 0.432 127 V N -2.576 117.356 119.914 0.030 0.000 3.577 127 V HA 0.312 4.432 4.120 -0.000 0.000 0.294 127 V C 1.082 177.157 176.094 -0.032 0.000 1.317 127 V CA 0.413 62.713 62.300 -0.001 0.000 1.169 127 V CB -0.284 31.537 31.823 -0.004 0.000 1.011 127 V HN 0.403 nan 8.190 nan 0.000 0.426 128 M N 0.538 120.128 119.600 -0.016 0.000 4.038 128 M HA -0.223 4.257 4.480 -0.000 0.000 0.157 128 M C 0.763 176.940 176.300 -0.205 0.000 1.531 128 M CA 0.605 55.825 55.300 -0.132 0.000 1.094 128 M CB -0.952 31.512 32.600 -0.227 0.000 1.345 128 M HN 0.659 nan 8.290 nan 0.000 0.202 129 F N 2.093 122.041 119.950 -0.003 0.000 2.063 129 F HA -0.320 4.207 4.527 0.000 0.000 0.297 129 F C 1.831 177.603 175.800 -0.047 0.000 1.099 129 F CA 2.124 60.116 58.000 -0.013 0.000 1.220 129 F CB -0.889 38.117 39.000 0.010 0.000 0.972 129 F HN 0.609 nan 8.300 nan 0.000 0.487 130 R N 0.840 120.832 120.500 -0.847 0.000 2.292 130 R HA -0.270 4.070 4.340 -0.000 0.000 0.223 130 R C 2.321 178.439 176.300 -0.303 0.000 1.088 130 R CA 2.597 58.387 56.100 -0.517 0.000 0.849 130 R CB -0.915 29.026 30.300 -0.599 0.000 0.852 130 R HN 0.361 nan 8.270 nan 0.000 0.424 131 R N 0.138 120.483 120.500 -0.260 0.000 2.119 131 R HA -0.215 4.125 4.340 -0.000 0.000 0.246 131 R C 2.447 178.663 176.300 -0.140 0.000 1.146 131 R CA 1.605 57.600 56.100 -0.174 0.000 0.962 131 R CB -0.701 29.521 30.300 -0.130 0.000 0.863 131 R HN 0.411 nan 8.270 nan 0.000 0.442 132 A N 2.360 125.115 122.820 -0.108 0.000 1.873 132 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 132 A C 2.356 179.902 177.584 -0.064 0.000 1.193 132 A CA 2.122 54.125 52.037 -0.057 0.000 0.629 132 A CB -0.645 18.351 19.000 -0.007 0.000 0.826 132 A HN 0.425 nan 8.150 nan 0.000 0.447 133 M N -1.670 117.882 119.600 -0.079 0.000 2.099 133 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 133 M C 2.087 178.277 176.300 -0.184 0.000 1.067 133 M CA 2.275 57.518 55.300 -0.095 0.000 1.124 133 M CB -0.744 31.811 32.600 -0.076 0.000 1.353 133 M HN 0.238 nan 8.290 nan 0.000 0.410 134 K N 1.413 121.613 120.400 -0.333 0.000 2.015 134 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 134 K C 2.143 178.661 176.600 -0.136 0.000 1.052 134 K CA 2.227 58.318 56.287 -0.327 0.000 0.937 134 K CB -0.569 31.736 32.500 -0.324 0.000 0.719 134 K HN 0.459 nan 8.250 nan 0.000 0.446 135 R N -0.085 120.351 120.500 -0.106 0.000 2.097 135 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 135 R C 2.274 178.553 176.300 -0.036 0.000 1.135 135 R CA 1.888 57.953 56.100 -0.058 0.000 0.934 135 R CB -0.557 29.712 30.300 -0.051 0.000 0.846 135 R HN 0.361 nan 8.270 nan 0.000 0.431 136 A N -0.168 122.631 122.820 -0.035 0.000 2.148 136 A HA -0.141 4.179 4.320 -0.000 0.000 0.222 136 A C 2.062 179.651 177.584 0.009 0.000 1.161 136 A CA 1.727 53.757 52.037 -0.011 0.000 0.662 136 A CB -0.285 18.712 19.000 -0.005 0.000 0.799 136 A HN 0.265 nan 8.150 nan 0.000 0.466 137 V N -1.608 118.310 119.914 0.005 0.000 2.436 137 V HA -0.163 3.957 4.120 -0.000 0.000 0.240 137 V C 2.452 178.565 176.094 0.032 0.000 1.040 137 V CA 1.670 63.992 62.300 0.037 0.000 1.052 137 V CB -0.881 30.977 31.823 0.058 0.000 0.707 137 V HN 0.495 nan 8.190 nan 0.000 0.469 138 Q N 1.846 121.656 119.800 0.017 0.000 2.029 138 Q HA -0.188 4.152 4.340 -0.000 0.000 0.209 138 Q C 1.192 177.201 176.000 0.015 0.000 0.999 138 Q CA 1.860 57.672 55.803 0.016 0.000 0.857 138 Q CB -0.512 28.229 28.738 0.004 0.000 0.926 138 Q HN 0.876 nan 8.270 nan 0.000 0.415 139 N N -0.717 117.988 118.700 0.008 0.000 2.971 139 N HA 0.232 4.972 4.740 -0.000 0.000 0.294 139 N C -0.147 175.372 175.510 0.016 0.000 1.210 139 N CA 0.426 53.481 53.050 0.009 0.000 1.157 139 N CB 0.887 39.375 38.487 0.002 0.000 1.450 139 N HN 0.226 nan 8.380 nan 0.000 0.527 140 A N 1.333 124.167 122.820 0.023 0.000 1.790 140 A HA 0.018 4.338 4.320 -0.000 0.000 0.174 140 A C 1.354 178.960 177.584 0.035 0.000 2.050 140 A CA -0.162 51.895 52.037 0.032 0.000 1.622 140 A CB 0.085 19.114 19.000 0.047 0.000 1.619 140 A HN 0.294 nan 8.150 nan 0.000 0.280 141 M N 0.165 119.787 119.600 0.037 0.000 2.428 141 M HA 0.276 4.756 4.480 -0.000 0.000 0.239 141 M C 1.677 177.992 176.300 0.024 0.000 1.121 141 M CA 0.704 56.025 55.300 0.036 0.000 1.019 141 M CB -0.381 32.246 32.600 0.044 0.000 1.485 141 M HN 0.598 nan 8.290 nan 0.000 0.484 142 R N 0.636 121.147 120.500 0.018 0.000 2.055 142 R HA 0.065 4.405 4.340 -0.000 0.000 0.221 142 R C 0.394 176.699 176.300 0.008 0.000 1.154 142 R CA 0.579 56.686 56.100 0.012 0.000 0.975 142 R CB 0.071 30.376 30.300 0.010 0.000 0.869 142 R HN 0.124 nan 8.270 nan 0.000 0.437 143 L N 2.380 123.608 121.223 0.007 0.000 2.511 143 L HA 0.223 4.563 4.340 -0.000 0.000 0.239 143 L C 0.795 177.665 176.870 0.000 0.000 1.400 143 L CA 1.039 55.881 54.840 0.003 0.000 1.226 143 L CB 0.056 42.117 42.059 0.003 0.000 1.475 143 L HN 0.652 nan 8.230 nan 0.000 0.428 144 G N 0.696 109.496 108.800 -0.001 0.000 2.528 144 G HA2 0.134 4.094 3.960 -0.000 0.000 0.262 144 G HA3 0.134 4.094 3.960 -0.000 0.000 0.262 144 G C 0.193 175.088 174.900 -0.008 0.000 1.200 144 G CA -0.356 44.738 45.100 -0.009 0.000 0.951 144 G HN 1.517 nan 8.290 nan 0.000 0.566 145 A N -1.965 120.837 122.820 -0.030 0.000 2.435 145 A HA 0.125 4.445 4.320 -0.000 0.000 0.686 145 A C 0.759 178.336 177.584 -0.012 0.000 0.139 145 A CA 2.108 54.123 52.037 -0.036 0.000 0.032 145 A CB -0.948 18.055 19.000 0.004 0.000 3.974 145 A HN 1.725 nan 8.150 nan 0.000 0.548 146 K N 0.647 121.035 120.400 -0.021 0.000 2.412 146 K HA 0.373 4.693 4.320 -0.000 0.000 0.202 146 K C 0.785 177.550 176.600 0.275 0.000 1.102 146 K CA 0.766 57.111 56.287 0.097 0.000 1.027 146 K CB 1.323 33.868 32.500 0.074 0.000 0.931 146 K HN 1.509 nan 8.250 nan 0.000 0.557 147 G N 1.522 110.518 108.800 0.327 0.000 2.753 147 G HA2 0.593 4.553 3.960 -0.000 0.000 0.297 147 G HA3 0.593 4.553 3.960 -0.000 0.000 0.297 147 G C -1.996 173.062 174.900 0.264 0.000 1.430 147 G CA -0.377 44.938 45.100 0.358 0.000 1.040 147 G HN 0.017 nan 8.290 nan 0.000 0.530 148 I N 0.341 121.036 120.570 0.208 0.000 2.743 148 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 148 I C -1.791 174.459 176.117 0.221 0.000 1.343 148 I CA -1.092 60.332 61.300 0.208 0.000 1.038 148 I CB 2.329 40.420 38.000 0.152 0.000 1.311 148 I HN 0.412 nan 8.210 nan 0.000 0.426 149 K N 7.619 128.202 120.400 0.305 0.000 2.695 149 K HA 0.491 4.811 4.320 -0.000 0.000 0.255 149 K C -1.724 175.180 176.600 0.506 0.000 1.016 149 K CA -0.430 56.071 56.287 0.357 0.000 0.928 149 K CB 1.563 34.242 32.500 0.298 0.000 1.235 149 K HN 0.672 nan 8.250 nan 0.000 0.467 150 V N 0.145 120.279 119.914 0.368 0.000 2.863 150 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 150 V C -0.275 176.074 176.094 0.425 0.000 1.061 150 V CA -0.341 62.154 62.300 0.325 0.000 1.024 150 V CB 1.613 33.537 31.823 0.170 0.000 1.049 150 V HN 0.839 nan 8.190 nan 0.000 0.471 151 E N 2.403 122.825 120.200 0.371 0.000 2.542 151 E HA 0.354 4.704 4.350 -0.000 0.000 0.298 151 E C -1.239 175.501 176.600 0.232 0.000 0.980 151 E CA -0.551 56.087 56.400 0.398 0.000 0.792 151 E CB 2.026 32.060 29.700 0.557 0.000 1.463 151 E HN 1.140 nan 8.360 nan 0.000 0.389 152 V N 2.079 122.105 119.914 0.186 0.000 2.649 152 V HA 0.813 4.933 4.120 -0.000 0.000 0.292 152 V C -0.453 175.667 176.094 0.045 0.000 1.055 152 V CA 0.182 62.533 62.300 0.086 0.000 1.023 152 V CB 1.295 33.159 31.823 0.068 0.000 0.992 152 V HN 0.589 nan 8.190 nan 0.000 0.480 153 S N 2.805 118.502 115.700 -0.005 0.000 2.572 153 S HA 0.982 5.452 4.470 -0.000 0.000 0.274 153 S C -0.093 174.474 174.600 -0.056 0.000 1.150 153 S CA -0.015 58.169 58.200 -0.027 0.000 0.944 153 S CB 1.155 64.367 63.200 0.019 0.000 1.071 153 S HN 2.452 nan 8.310 nan 0.000 0.479 154 G N 2.008 110.756 108.800 -0.086 0.000 2.291 154 G HA2 0.131 4.091 3.960 -0.000 0.000 0.249 154 G HA3 0.131 4.091 3.960 -0.000 0.000 0.249 154 G C -1.461 173.377 174.900 -0.103 0.000 1.340 154 G CA -1.173 43.884 45.100 -0.071 0.000 1.017 154 G HN 0.638 nan 8.290 nan 0.000 0.470 155 R N 1.178 121.638 120.500 -0.067 0.000 4.045 155 R HA 0.125 4.465 4.340 -0.000 0.000 0.174 155 R C 0.421 176.656 176.300 -0.107 0.000 1.805 155 R CA -0.074 55.980 56.100 -0.075 0.000 1.368 155 R CB -1.240 29.043 30.300 -0.029 0.000 1.362 155 R HN 0.390 nan 8.270 nan 0.000 0.777 156 L N 1.314 122.395 121.223 -0.238 0.000 2.597 156 L HA -0.022 4.318 4.340 -0.000 0.000 0.271 156 L C 1.474 178.350 176.870 0.010 0.000 1.157 156 L CA 0.630 55.188 54.840 -0.470 0.000 0.928 156 L CB 0.066 41.358 42.059 -1.277 0.000 1.216 156 L HN 0.766 nan 8.230 nan 0.000 0.481 157 G N 2.544 111.485 108.800 0.234 0.000 2.184 157 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 157 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 157 G C 0.801 175.762 174.900 0.102 0.000 0.975 157 G CA 0.133 45.398 45.100 0.274 0.000 0.642 157 G HN 1.448 nan 8.290 nan 0.000 0.536 158 G N -1.433 107.361 108.800 -0.010 0.000 2.215 158 G HA2 0.355 4.315 3.960 -0.000 0.000 0.198 158 G HA3 0.355 4.315 3.960 -0.000 0.000 0.198 158 G C 0.392 175.117 174.900 -0.291 0.000 1.047 158 G CA 0.903 45.842 45.100 -0.269 0.000 0.747 158 G HN 2.208 nan 8.290 nan 0.000 0.495 159 A N -0.397 122.328 122.820 -0.157 0.000 2.363 159 A HA 0.766 5.086 4.320 -0.000 0.000 0.270 159 A C 1.175 178.678 177.584 -0.134 0.000 1.121 159 A CA 0.958 52.927 52.037 -0.113 0.000 0.800 159 A CB 0.622 19.593 19.000 -0.048 0.000 1.052 159 A HN 0.619 nan 8.150 nan 0.000 0.493 160 E N 1.454 121.588 120.200 -0.111 0.000 2.048 160 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 160 E C 0.939 177.505 176.600 -0.058 0.000 1.021 160 E CA 1.901 58.250 56.400 -0.085 0.000 0.825 160 E CB -0.126 29.542 29.700 -0.052 0.000 0.756 160 E HN 0.730 nan 8.360 nan 0.000 0.454 161 I N -0.711 119.834 120.570 -0.042 0.000 2.365 161 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 161 I C -0.159 175.938 176.117 -0.035 0.000 1.004 161 I CA -0.860 60.422 61.300 -0.029 0.000 1.311 161 I CB 0.348 38.337 38.000 -0.018 0.000 1.401 161 I HN 0.049 nan 8.210 nan 0.000 0.491 162 A N 7.443 130.244 122.820 -0.032 0.000 2.371 162 A HA 0.682 5.002 4.320 -0.000 0.000 0.257 162 A C 0.592 178.155 177.584 -0.035 0.000 1.089 162 A CA -0.400 51.613 52.037 -0.040 0.000 0.794 162 A CB 0.578 19.559 19.000 -0.031 0.000 1.029 162 A HN 0.991 nan 8.150 nan 0.000 0.488 163 R N -0.164 120.308 120.500 -0.047 0.000 3.147 163 R HA 0.853 5.193 4.340 -0.000 0.000 0.139 163 R C -0.751 175.529 176.300 -0.032 0.000 0.919 163 R CA 0.098 56.180 56.100 -0.030 0.000 0.577 163 R CB 0.790 31.084 30.300 -0.009 0.000 0.955 163 R HN 0.873 nan 8.270 nan 0.000 0.377 164 T N 0.309 114.861 114.554 -0.003 0.000 4.124 164 T HA 0.113 4.463 4.350 -0.000 0.000 0.292 164 T C -1.814 172.992 174.700 0.176 0.000 0.676 164 T CA -0.520 61.600 62.100 0.033 0.000 0.903 164 T CB 0.306 69.177 68.868 0.005 0.000 1.257 164 T HN 0.567 nan 8.240 nan 0.000 0.466 165 E N 2.705 123.067 120.200 0.270 0.000 2.283 165 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 165 E C 0.382 177.404 176.600 0.705 0.000 1.045 165 E CA -0.635 56.114 56.400 0.580 0.000 0.884 165 E CB 1.236 31.206 29.700 0.450 0.000 1.106 165 E HN 0.805 nan 8.360 nan 0.000 0.408 166 W N 0.160 121.601 121.300 0.236 0.000 4.441 166 W HA 0.338 4.998 4.660 0.000 0.000 0.179 166 W C -0.806 175.962 176.519 0.415 0.000 2.822 166 W CA -0.503 56.997 57.345 0.257 0.000 2.030 166 W CB 0.356 29.914 29.460 0.163 0.000 1.760 166 W HN 0.451 nan 8.180 nan 0.000 0.574 167 Y N 1.918 121.870 120.300 -0.580 0.000 2.601 167 Y HA -0.103 4.447 4.550 -0.000 0.000 0.022 167 Y C -0.059 175.777 175.900 -0.106 0.000 1.818 167 Y CA -0.232 57.644 58.100 -0.374 0.000 1.355 167 Y CB -0.586 37.789 38.460 -0.141 0.000 2.008 167 Y HN 0.537 nan 8.280 nan 0.000 0.266 168 R N 2.207 122.697 120.500 -0.017 0.000 2.771 168 R HA 0.820 5.160 4.340 -0.000 0.000 0.274 168 R C -1.718 174.614 176.300 0.054 0.000 0.987 168 R CA -0.934 55.217 56.100 0.085 0.000 0.908 168 R CB 2.327 32.678 30.300 0.086 0.000 1.213 168 R HN 0.508 nan 8.270 nan 0.000 0.468 169 E N 1.632 121.885 120.200 0.087 0.000 2.281 169 E HA 0.520 4.870 4.350 -0.000 0.000 0.266 169 E C -0.641 176.009 176.600 0.083 0.000 0.893 169 E CA 0.535 56.978 56.400 0.072 0.000 0.798 169 E CB 1.712 31.464 29.700 0.087 0.000 1.245 169 E HN 0.965 nan 8.360 nan 0.000 0.410 170 G N 3.463 112.300 108.800 0.061 0.000 2.545 170 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 170 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 170 G C -1.031 173.894 174.900 0.041 0.000 1.314 170 G CA -0.282 44.863 45.100 0.075 0.000 0.906 170 G HN 0.722 nan 8.290 nan 0.000 0.563 171 R N -1.044 119.475 120.500 0.031 0.000 2.338 171 R HA 0.669 5.009 4.340 -0.000 0.000 0.317 171 R C -0.720 175.428 176.300 -0.253 0.000 0.968 171 R CA -0.803 55.228 56.100 -0.115 0.000 0.849 171 R CB 1.939 32.134 30.300 -0.174 0.000 1.128 171 R HN 0.695 nan 8.270 nan 0.000 0.448 172 V N 3.529 123.312 119.914 -0.218 0.000 2.446 172 V HA 0.221 4.341 4.120 -0.000 0.000 0.257 172 V C -2.041 173.901 176.094 -0.253 0.000 1.036 172 V CA -1.615 60.563 62.300 -0.204 0.000 1.196 172 V CB 0.749 32.528 31.823 -0.073 0.000 1.446 172 V HN 0.822 nan 8.190 nan 0.000 0.558 173 P HA -0.013 nan 4.420 nan 0.000 0.248 173 P C 0.911 178.110 177.300 -0.168 0.000 1.254 173 P CA 0.194 63.156 63.100 -0.230 0.000 1.252 173 P CB 0.573 32.110 31.700 -0.272 0.000 1.465 174 L N 1.767 122.873 121.223 -0.196 0.000 2.633 174 L HA -0.104 4.236 4.340 -0.000 0.000 0.235 174 L C 1.273 177.920 176.870 -0.372 0.000 1.163 174 L CA 1.557 56.215 54.840 -0.303 0.000 0.859 174 L CB -1.224 40.576 42.059 -0.431 0.000 0.973 174 L HN 0.438 nan 8.230 nan 0.000 0.451 175 H N -2.336 116.668 119.070 -0.111 0.000 3.017 175 H HA 0.113 4.669 4.556 -0.000 0.000 0.255 175 H C 0.563 175.855 175.328 -0.060 0.000 0.990 175 H CA -0.033 55.966 56.048 -0.081 0.000 1.205 175 H CB 0.603 30.318 29.762 -0.079 0.000 1.460 175 H HN 0.012 nan 8.280 nan 0.000 0.478 176 T N 2.901 117.477 114.554 0.037 0.000 2.775 176 T HA 0.108 4.458 4.350 -0.000 0.000 0.281 176 T C 0.226 174.937 174.700 0.019 0.000 0.908 176 T CA -0.176 61.935 62.100 0.019 0.000 1.123 176 T CB -0.114 68.750 68.868 -0.005 0.000 0.879 176 T HN 0.170 nan 8.240 nan 0.000 0.547 177 L N 5.307 126.543 121.223 0.023 0.000 2.416 177 L HA 0.281 4.621 4.340 -0.000 0.000 0.243 177 L C 1.306 178.194 176.870 0.029 0.000 1.373 177 L CA 0.082 54.932 54.840 0.018 0.000 1.227 177 L CB -0.902 41.166 42.059 0.015 0.000 1.428 177 L HN 0.704 nan 8.230 nan 0.000 0.425 178 R N -1.035 119.493 120.500 0.046 0.000 2.374 178 R HA 0.113 4.453 4.340 -0.000 0.000 0.064 178 R C 0.557 176.917 176.300 0.100 0.000 0.519 178 R CA 0.483 56.618 56.100 0.058 0.000 0.886 178 R CB -1.054 29.276 30.300 0.050 0.000 0.970 178 R HN 0.057 nan 8.270 nan 0.000 0.542 179 A N 2.326 125.234 122.820 0.146 0.000 2.327 179 A HA 0.149 4.469 4.320 -0.000 0.000 0.228 179 A C 0.000 177.772 177.584 0.312 0.000 1.275 179 A CA 0.365 52.591 52.037 0.314 0.000 0.875 179 A CB -0.561 18.640 19.000 0.335 0.000 0.925 179 A HN 0.512 nan 8.150 nan 0.000 0.493 180 D N -0.234 120.255 120.400 0.149 0.000 3.218 180 D HA -0.219 4.421 4.640 -0.000 0.000 0.213 180 D C -0.549 175.831 176.300 0.134 0.000 1.192 180 D CA 0.890 54.944 54.000 0.089 0.000 0.940 180 D CB -1.315 39.497 40.800 0.020 0.000 0.841 180 D HN 0.492 nan 8.370 nan 0.000 0.391 181 I N 1.264 121.931 120.570 0.162 0.000 2.620 181 I HA 0.058 4.228 4.170 -0.000 0.000 0.280 181 I C 0.661 176.874 176.117 0.161 0.000 1.143 181 I CA -0.781 60.642 61.300 0.206 0.000 1.163 181 I CB 0.609 38.763 38.000 0.255 0.000 1.461 181 I HN 0.098 nan 8.210 nan 0.000 0.530 182 D N 4.159 124.624 120.400 0.108 0.000 2.488 182 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 182 D C -0.960 175.410 176.300 0.116 0.000 1.138 182 D CA 0.894 54.942 54.000 0.081 0.000 0.873 182 D CB 0.692 41.507 40.800 0.025 0.000 1.183 182 D HN 0.391 nan 8.370 nan 0.000 0.458 183 Y N 2.048 122.287 120.300 -0.103 0.000 2.441 183 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 183 Y C -1.741 174.023 175.900 -0.226 0.000 1.061 183 Y CA -0.999 56.952 58.100 -0.249 0.000 1.032 183 Y CB 1.252 39.469 38.460 -0.404 0.000 1.266 183 Y HN 0.246 nan 8.280 nan 0.000 0.441 184 N N 3.026 121.248 118.700 -0.797 0.000 2.310 184 N HA 0.456 5.196 4.740 -0.000 0.000 0.292 184 N C -1.226 173.858 175.510 -0.710 0.000 1.049 184 N CA -0.437 52.233 53.050 -0.634 0.000 0.849 184 N CB 2.125 40.438 38.487 -0.289 0.000 1.532 184 N HN 0.718 nan 8.380 nan 0.000 0.479 185 T N 0.728 114.951 114.554 -0.552 0.000 2.748 185 T HA 0.433 4.783 4.350 -0.000 0.000 0.304 185 T C -0.264 174.290 174.700 -0.242 0.000 1.041 185 T CA -0.239 61.638 62.100 -0.372 0.000 1.033 185 T CB 0.711 69.463 68.868 -0.195 0.000 0.995 185 T HN 0.392 nan 8.240 nan 0.000 0.536 186 S N -0.173 115.417 115.700 -0.182 0.000 2.596 186 S HA 0.242 4.712 4.470 -0.000 0.000 0.305 186 S C -1.004 173.523 174.600 -0.121 0.000 1.086 186 S CA -0.755 57.363 58.200 -0.136 0.000 0.909 186 S CB 0.895 64.016 63.200 -0.132 0.000 1.106 186 S HN 0.731 nan 8.310 nan 0.000 0.450 187 E N 1.799 121.921 120.200 -0.129 0.000 3.552 187 E HA 0.881 5.231 4.350 -0.000 0.000 0.264 187 E C -0.458 176.028 176.600 -0.190 0.000 1.170 187 E CA -0.846 55.458 56.400 -0.161 0.000 1.313 187 E CB 1.184 30.762 29.700 -0.203 0.000 1.522 187 E HN 0.913 nan 8.360 nan 0.000 0.653 188 A N 1.030 123.679 122.820 -0.284 0.000 2.401 188 A HA 0.170 4.490 4.320 -0.000 0.000 0.313 188 A C -1.645 175.801 177.584 -0.230 0.000 1.013 188 A CA -0.709 51.192 52.037 -0.227 0.000 1.034 188 A CB 0.093 19.042 19.000 -0.085 0.000 1.324 188 A HN 0.584 nan 8.150 nan 0.000 0.366 189 H N 3.163 122.236 119.070 0.005 0.000 3.045 189 H HA 0.182 4.738 4.556 -0.000 0.000 0.254 189 H C 0.904 176.233 175.328 0.003 0.000 1.747 189 H CA 0.806 56.855 56.048 0.002 0.000 1.444 189 H CB -0.475 29.283 29.762 -0.006 0.000 1.778 189 H HN 0.679 nan 8.280 nan 0.000 0.544 190 T N 0.689 115.293 114.554 0.084 0.000 2.732 190 T HA -0.037 4.313 4.350 -0.000 0.000 0.365 190 T C 1.660 176.373 174.700 0.023 0.000 1.077 190 T CA 0.124 62.269 62.100 0.075 0.000 1.044 190 T CB 0.552 69.488 68.868 0.114 0.000 1.220 190 T HN 0.431 nan 8.240 nan 0.000 0.517 191 T N -0.326 114.199 114.554 -0.048 0.000 3.054 191 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 191 T C 0.460 174.858 174.700 -0.503 0.000 1.092 191 T CA 0.888 62.775 62.100 -0.355 0.000 1.121 191 T CB -0.183 68.295 68.868 -0.649 0.000 0.912 191 T HN 0.584 nan 8.240 nan 0.000 0.489 192 Y N 0.808 121.124 120.300 0.028 0.000 2.719 192 Y HA 0.579 5.129 4.550 -0.000 0.000 0.251 192 Y C 1.016 176.928 175.900 0.019 0.000 1.159 192 Y CA -0.885 57.228 58.100 0.021 0.000 1.166 192 Y CB 0.607 39.078 38.460 0.018 0.000 1.219 192 Y HN 0.256 nan 8.280 nan 0.000 0.551 193 G N -0.129 108.750 108.800 0.131 0.000 2.334 193 G HA2 0.206 4.166 3.960 -0.000 0.000 0.566 193 G HA3 0.206 4.166 3.960 -0.000 0.000 0.566 193 G C -1.164 173.780 174.900 0.074 0.000 1.413 193 G CA -0.795 44.361 45.100 0.093 0.000 0.993 193 G HN 0.403 nan 8.290 nan 0.000 0.642 194 V N -0.943 119.000 119.914 0.049 0.000 2.572 194 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 194 V C 0.844 176.930 176.094 -0.013 0.000 1.039 194 V CA -0.491 61.810 62.300 0.000 0.000 1.055 194 V CB 0.978 32.786 31.823 -0.025 0.000 0.969 194 V HN 0.678 nan 8.190 nan 0.000 0.482 195 I N 5.254 125.806 120.570 -0.031 0.000 2.347 195 I HA 0.432 4.602 4.170 -0.000 0.000 0.283 195 I C 1.159 177.247 176.117 -0.048 0.000 1.058 195 I CA -0.074 61.207 61.300 -0.031 0.000 1.202 195 I CB 0.864 38.852 38.000 -0.019 0.000 1.386 195 I HN 0.900 nan 8.210 nan 0.000 0.475 196 G N 5.402 114.177 108.800 -0.042 0.000 2.483 196 G HA2 0.442 4.402 3.960 -0.000 0.000 0.248 196 G HA3 0.442 4.402 3.960 -0.000 0.000 0.248 196 G C -0.498 174.383 174.900 -0.032 0.000 1.248 196 G CA -0.108 44.964 45.100 -0.046 0.000 0.838 196 G HN 0.353 nan 8.290 nan 0.000 0.566 197 V N 2.252 122.133 119.914 -0.054 0.000 2.569 197 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 197 V C -0.260 175.759 176.094 -0.124 0.000 1.044 197 V CA -0.912 61.360 62.300 -0.047 0.000 0.874 197 V CB 1.794 33.592 31.823 -0.042 0.000 1.002 197 V HN 0.801 nan 8.190 nan 0.000 0.424 198 K N 3.282 123.609 120.400 -0.121 0.000 2.156 198 K HA 0.869 5.189 4.320 -0.000 0.000 0.254 198 K C -0.850 175.483 176.600 -0.446 0.000 0.950 198 K CA -0.783 55.270 56.287 -0.390 0.000 0.849 198 K CB 2.379 34.668 32.500 -0.351 0.000 1.100 198 K HN 0.599 nan 8.250 nan 0.000 0.434 199 V N -1.582 117.916 119.914 -0.693 0.000 2.686 199 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 199 V C -1.476 174.434 176.094 -0.308 0.000 1.065 199 V CA -0.936 61.173 62.300 -0.318 0.000 0.894 199 V CB 1.250 32.971 31.823 -0.170 0.000 1.004 199 V HN 0.732 nan 8.190 nan 0.000 0.424 200 W N 4.455 125.877 121.300 0.203 0.000 2.600 200 W HA 0.751 5.411 4.660 -0.000 0.000 0.325 200 W C -0.993 175.612 176.519 0.143 0.000 1.034 200 W CA -0.822 56.643 57.345 0.200 0.000 1.226 200 W CB 2.360 31.908 29.460 0.148 0.000 1.379 200 W HN 0.535 nan 8.180 nan 0.000 0.466 201 I N 4.541 125.298 120.570 0.311 0.000 2.468 201 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 201 I C -0.974 175.284 176.117 0.235 0.000 1.038 201 I CA -0.804 60.633 61.300 0.229 0.000 1.083 201 I CB 1.629 39.704 38.000 0.125 0.000 1.223 201 I HN 0.173 nan 8.210 nan 0.000 0.443 202 F N 7.665 127.676 119.950 0.101 0.000 2.391 202 F HA 0.427 4.954 4.527 -0.000 0.000 0.359 202 F C 0.677 176.508 175.800 0.050 0.000 1.122 202 F CA -0.047 57.995 58.000 0.069 0.000 1.120 202 F CB 0.979 40.014 39.000 0.058 0.000 1.142 202 F HN 0.368 nan 8.300 nan 0.000 0.483 203 K N 3.675 123.718 120.400 -0.594 0.000 2.102 203 K HA 0.374 4.694 4.320 -0.000 0.000 0.208 203 K C 0.847 176.936 176.600 -0.852 0.000 1.027 203 K CA 0.564 56.519 56.287 -0.553 0.000 0.958 203 K CB -0.198 32.150 32.500 -0.253 0.000 0.819 203 K HN 0.776 nan 8.250 nan 0.000 0.453 204 G N -0.393 107.985 108.800 -0.704 0.000 3.042 204 G HA2 0.178 4.138 3.960 -0.000 0.000 0.278 204 G HA3 0.178 4.138 3.960 -0.000 0.000 0.278 204 G C -0.182 174.619 174.900 -0.163 0.000 1.371 204 G CA -0.423 44.422 45.100 -0.425 0.000 1.009 204 G HN -0.025 nan 8.290 nan 0.000 0.523 205 E N -0.689 119.544 120.200 0.055 0.000 2.013 205 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 205 E C 1.139 177.815 176.600 0.127 0.000 0.973 205 E CA 0.049 56.562 56.400 0.188 0.000 0.842 205 E CB -0.034 29.749 29.700 0.138 0.000 0.801 205 E HN 0.369 nan 8.360 nan 0.000 0.476 206 I N 0.000 120.612 120.570 0.070 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.332 61.300 0.054 0.000 1.566 206 I CB 0.000 38.023 38.000 0.038 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494