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 2z4k_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 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.124 45.100 0.039 0.000 0.502 2 Q N 1.149 120.971 119.800 0.037 0.000 3.317 2 Q HA 0.810 5.150 4.340 0.000 0.000 0.322 2 Q C -0.445 175.571 176.000 0.027 0.000 0.945 2 Q CA -0.992 54.827 55.803 0.027 0.000 0.793 2 Q CB 0.399 29.146 28.738 0.016 0.000 2.225 2 Q HN 0.592 nan 8.270 nan 0.000 0.392 3 K N -0.487 119.914 120.400 0.001 0.000 7.036 3 K HA -0.081 4.239 4.320 0.000 0.000 0.759 3 K C -1.023 175.568 176.600 -0.015 0.000 2.417 3 K CA 0.106 56.376 56.287 -0.029 0.000 1.750 3 K CB -1.104 31.382 32.500 -0.023 0.000 1.984 3 K HN 0.360 nan 8.250 nan 0.000 0.300 4 V N 3.358 123.248 119.914 -0.041 0.000 2.834 4 V HA 0.090 4.210 4.120 0.000 0.000 0.301 4 V C 0.359 176.458 176.094 0.007 0.000 1.066 4 V CA -0.197 62.103 62.300 0.000 0.000 1.052 4 V CB 1.039 32.854 31.823 -0.013 0.000 1.021 4 V HN 0.646 nan 8.190 nan 0.000 0.480 5 H N 8.308 127.364 119.070 -0.022 0.000 3.046 5 H HA 0.160 4.716 4.556 0.000 0.000 0.303 5 H C -1.430 173.872 175.328 -0.044 0.000 1.002 5 H CA -0.596 55.437 56.048 -0.024 0.000 1.460 5 H CB 1.206 31.003 29.762 0.059 0.000 1.493 5 H HN 0.535 nan 8.280 nan 0.000 0.559 6 P HA -0.200 nan 4.420 nan 0.000 0.215 6 P C 1.024 178.419 177.300 0.158 0.000 1.157 6 P CA 1.426 64.543 63.100 0.029 0.000 0.868 6 P CB 0.398 32.084 31.700 -0.023 0.000 0.788 7 N N -0.130 118.794 118.700 0.373 0.000 2.223 7 N HA -0.090 4.650 4.740 0.000 0.000 0.185 7 N C 2.031 177.580 175.510 0.065 0.000 1.016 7 N CA 1.657 54.851 53.050 0.240 0.000 0.863 7 N CB -0.854 37.833 38.487 0.334 0.000 0.983 7 N HN 0.118 nan 8.380 nan 0.000 0.429 8 G N -0.231 108.639 108.800 0.117 0.000 2.396 8 G HA2 -0.135 3.825 3.960 0.000 0.000 0.214 8 G HA3 -0.135 3.825 3.960 0.000 0.000 0.214 8 G C 1.282 176.162 174.900 -0.034 0.000 1.166 8 G CA 0.216 45.290 45.100 -0.043 0.000 0.793 8 G HN 0.329 nan 8.290 nan 0.000 0.533 9 I N 0.179 120.757 120.570 0.013 0.000 3.334 9 I HA 0.170 4.340 4.170 0.000 0.000 0.282 9 I C 1.889 177.981 176.117 -0.041 0.000 1.313 9 I CA 0.193 61.484 61.300 -0.014 0.000 1.396 9 I CB -0.029 37.962 38.000 -0.015 0.000 1.054 9 I HN 0.011 nan 8.210 nan 0.000 0.495 10 R N -1.083 119.378 120.500 -0.064 0.000 2.565 10 R HA 0.296 4.636 4.340 0.000 0.000 0.347 10 R C 1.551 177.721 176.300 -0.218 0.000 1.010 10 R CA -0.113 55.930 56.100 -0.095 0.000 1.126 10 R CB 0.165 30.437 30.300 -0.047 0.000 1.331 10 R HN 0.281 nan 8.270 nan 0.000 0.552 11 L N -0.215 120.808 121.223 -0.333 0.000 2.353 11 L HA -0.075 4.265 4.340 0.000 0.000 0.220 11 L C 1.989 178.364 176.870 -0.826 0.000 1.133 11 L CA 1.466 55.849 54.840 -0.762 0.000 0.798 11 L CB -0.164 41.387 42.059 -0.846 0.000 0.922 11 L HN 0.367 nan 8.230 nan 0.000 0.445 12 G N -0.209 108.386 108.800 -0.342 0.000 2.595 12 G HA2 0.122 4.082 3.960 0.000 0.000 0.213 12 G HA3 0.122 4.082 3.960 0.000 0.000 0.213 12 G C 0.742 175.596 174.900 -0.077 0.000 1.141 12 G CA 0.198 45.217 45.100 -0.134 0.000 0.806 12 G HN 0.200 nan 8.290 nan 0.000 0.530 13 I N -2.424 118.090 120.570 -0.094 0.000 3.095 13 I HA 0.465 4.635 4.170 0.000 0.000 0.310 13 I C 1.269 177.353 176.117 -0.054 0.000 1.196 13 I CA -0.563 60.709 61.300 -0.047 0.000 0.985 13 I CB 1.265 39.256 38.000 -0.015 0.000 1.250 13 I HN 0.727 nan 8.210 nan 0.000 0.446 14 V N -0.812 119.085 119.914 -0.028 0.000 1.760 14 V HA -0.292 3.828 4.120 0.000 0.000 0.061 14 V C -0.137 175.934 176.094 -0.038 0.000 0.458 14 V CA 2.381 64.668 62.300 -0.022 0.000 1.448 14 V CB -2.481 29.339 31.823 -0.005 0.000 1.714 14 V HN 1.110 nan 8.190 nan 0.000 0.815 15 K N 1.362 121.717 120.400 -0.075 0.000 2.565 15 K HA 0.704 5.024 4.320 0.000 0.000 0.249 15 K C -2.634 173.875 176.600 -0.152 0.000 0.958 15 K CA -1.264 54.961 56.287 -0.104 0.000 0.806 15 K CB 2.557 34.983 32.500 -0.124 0.000 1.194 15 K HN 0.423 nan 8.250 nan 0.000 0.434 16 P HA 0.200 nan 4.420 nan 0.000 0.281 16 P C -0.395 176.890 177.300 -0.025 0.000 1.249 16 P CA -0.574 62.517 63.100 -0.015 0.000 0.810 16 P CB 0.705 32.431 31.700 0.044 0.000 1.008 17 W N 1.823 123.134 121.300 0.018 0.000 2.184 17 W HA 0.065 4.725 4.660 0.000 0.000 0.338 17 W C 0.838 177.375 176.519 0.029 0.000 1.257 17 W CA 0.193 57.547 57.345 0.014 0.000 1.243 17 W CB 0.295 29.755 29.460 -0.001 0.000 1.122 17 W HN 0.414 nan 8.180 nan 0.000 0.585 18 N N 0.612 119.501 118.700 0.315 0.000 2.270 18 N HA -0.009 4.731 4.740 0.000 0.000 0.198 18 N C -0.544 175.114 175.510 0.246 0.000 1.117 18 N CA 0.346 53.522 53.050 0.209 0.000 0.845 18 N CB 0.391 38.964 38.487 0.143 0.000 0.980 18 N HN 0.038 nan 8.380 nan 0.000 0.486 19 S N -0.591 115.278 115.700 0.281 0.000 2.680 19 S HA 0.044 4.514 4.470 0.000 0.000 0.140 19 S C -0.680 173.975 174.600 0.092 0.000 1.357 19 S CA -0.650 57.743 58.200 0.322 0.000 1.201 19 S CB 0.395 63.851 63.200 0.427 0.000 1.547 19 S HN 0.115 nan 8.310 nan 0.000 0.411 20 T N 4.678 119.334 114.554 0.170 0.000 2.863 20 T HA 0.525 4.875 4.350 0.000 0.000 0.299 20 T C -0.596 174.192 174.700 0.147 0.000 0.973 20 T CA -0.217 61.896 62.100 0.021 0.000 0.994 20 T CB -0.290 68.645 68.868 0.111 0.000 0.961 20 T HN 0.633 nan 8.240 nan 0.000 0.552 21 W N 3.977 125.265 121.300 -0.019 0.000 3.363 21 W HA 0.514 5.174 4.660 0.000 0.000 0.306 21 W C -2.128 174.426 176.519 0.058 0.000 1.253 21 W CA -2.093 55.266 57.345 0.023 0.000 1.195 21 W CB 0.344 29.797 29.460 -0.011 0.000 1.366 21 W HN 0.405 nan 8.180 nan 0.000 0.551 22 F N 2.328 122.401 119.950 0.206 0.000 2.380 22 F HA 0.784 5.311 4.527 0.000 0.000 0.321 22 F C -0.210 175.787 175.800 0.328 0.000 1.103 22 F CA 0.169 58.248 58.000 0.132 0.000 1.067 22 F CB 1.494 40.543 39.000 0.082 0.000 1.265 22 F HN 0.689 nan 8.300 nan 0.000 0.517 23 A N 3.206 125.623 122.820 -0.672 0.000 2.581 23 A HA 0.406 4.726 4.320 0.000 0.000 0.294 23 A C -1.805 175.546 177.584 -0.388 0.000 1.035 23 A CA -1.008 50.933 52.037 -0.160 0.000 0.684 23 A CB 0.682 19.877 19.000 0.325 0.000 1.282 23 A HN 0.795 nan 8.150 nan 0.000 0.417 24 N N -0.060 118.605 118.700 -0.059 0.000 2.489 24 N HA 0.503 5.243 4.740 0.000 0.000 0.284 24 N C 1.270 176.808 175.510 0.047 0.000 1.158 24 N CA 0.165 53.195 53.050 -0.034 0.000 0.965 24 N CB 1.104 39.632 38.487 0.068 0.000 1.195 24 N HN 0.626 nan 8.380 nan 0.000 0.506 25 T N 0.758 115.293 114.554 -0.032 0.000 2.624 25 T HA -0.356 3.994 4.350 0.000 0.000 0.266 25 T C 1.628 176.371 174.700 0.071 0.000 1.050 25 T CA 2.123 64.209 62.100 -0.023 0.000 1.163 25 T CB -0.458 68.377 68.868 -0.056 0.000 0.861 25 T HN 0.666 nan 8.240 nan 0.000 0.443 26 K N 2.051 122.486 120.400 0.059 0.000 1.988 26 K HA -0.231 4.089 4.320 0.000 0.000 0.221 26 K C 1.962 178.613 176.600 0.086 0.000 1.053 26 K CA 2.132 58.456 56.287 0.062 0.000 0.959 26 K CB -0.433 32.097 32.500 0.049 0.000 0.728 26 K HN 0.451 nan 8.250 nan 0.000 0.447 27 E N -0.084 120.173 120.200 0.096 0.000 2.489 27 E HA 0.043 4.393 4.350 0.000 0.000 0.193 27 E C 1.527 178.201 176.600 0.123 0.000 1.057 27 E CA 0.023 56.473 56.400 0.083 0.000 0.866 27 E CB -0.431 29.298 29.700 0.049 0.000 0.916 27 E HN 0.394 nan 8.360 nan 0.000 0.500 28 F N 2.110 122.082 119.950 0.036 0.000 2.095 28 F HA -0.178 4.349 4.527 0.000 0.000 0.298 28 F C 2.284 178.145 175.800 0.101 0.000 1.104 28 F CA 1.708 59.756 58.000 0.081 0.000 1.232 28 F CB -0.447 38.540 39.000 -0.022 0.000 0.987 28 F HN 0.146 nan 8.300 nan 0.000 0.475 29 A N 0.415 123.401 122.820 0.276 0.000 1.859 29 A HA -0.303 4.017 4.320 0.000 0.000 0.217 29 A C 1.813 179.438 177.584 0.068 0.000 1.198 29 A CA 2.446 54.585 52.037 0.171 0.000 0.629 29 A CB -1.368 17.710 19.000 0.130 0.000 0.830 29 A HN 0.510 nan 8.150 nan 0.000 0.446 30 D N -0.477 119.949 120.400 0.044 0.000 2.178 30 D HA -0.115 4.525 4.640 0.000 0.000 0.201 30 D C 1.648 177.922 176.300 -0.044 0.000 0.980 30 D CA 1.262 55.266 54.000 0.007 0.000 0.842 30 D CB -0.376 40.425 40.800 0.002 0.000 0.948 30 D HN 0.488 nan 8.370 nan 0.000 0.472 31 N N -0.191 118.459 118.700 -0.085 0.000 2.205 31 N HA -0.069 4.671 4.740 0.000 0.000 0.186 31 N C 1.475 176.854 175.510 -0.218 0.000 1.015 31 N CA 0.526 53.434 53.050 -0.237 0.000 0.862 31 N CB -0.042 38.270 38.487 -0.292 0.000 0.986 31 N HN 0.197 nan 8.380 nan 0.000 0.429 32 L N -0.424 120.765 121.223 -0.056 0.000 2.179 32 L HA -0.077 4.263 4.340 0.000 0.000 0.208 32 L C 1.769 178.674 176.870 0.059 0.000 1.096 32 L CA 0.704 55.567 54.840 0.038 0.000 0.779 32 L CB -0.220 41.862 42.059 0.039 0.000 0.922 32 L HN 0.135 nan 8.230 nan 0.000 0.443 33 D N -0.118 120.310 120.400 0.047 0.000 2.104 33 D HA -0.192 4.448 4.640 0.000 0.000 0.194 33 D C 2.258 178.622 176.300 0.107 0.000 0.994 33 D CA 1.773 55.836 54.000 0.105 0.000 0.830 33 D CB 0.132 40.974 40.800 0.071 0.000 0.959 33 D HN 0.304 nan 8.370 nan 0.000 0.452 34 S N -0.321 115.382 115.700 0.004 0.000 2.382 34 S HA -0.161 4.309 4.470 0.000 0.000 0.228 34 S C 1.746 176.333 174.600 -0.022 0.000 1.027 34 S CA 1.259 59.436 58.200 -0.038 0.000 0.991 34 S CB -0.536 62.594 63.200 -0.117 0.000 0.823 34 S HN 0.154 nan 8.310 nan 0.000 0.469 35 D N 0.895 121.283 120.400 -0.020 0.000 2.133 35 D HA -0.074 4.566 4.640 0.000 0.000 0.195 35 D C 1.439 177.823 176.300 0.140 0.000 0.997 35 D CA 1.203 55.223 54.000 0.032 0.000 0.840 35 D CB -0.331 40.525 40.800 0.093 0.000 0.947 35 D HN 0.413 nan 8.370 nan 0.000 0.452 36 F N 1.531 121.487 119.950 0.010 0.000 2.074 36 F HA -0.030 4.497 4.527 0.000 0.000 0.293 36 F C 1.877 177.700 175.800 0.038 0.000 1.116 36 F CA 1.288 59.306 58.000 0.029 0.000 1.212 36 F CB -0.309 38.709 39.000 0.030 0.000 0.998 36 F HN -0.207 nan 8.300 nan 0.000 0.471 37 K N 0.336 120.660 120.400 -0.128 0.000 2.044 37 K HA -0.199 4.121 4.320 0.000 0.000 0.210 37 K C 2.055 178.599 176.600 -0.094 0.000 1.049 37 K CA 2.403 58.575 56.287 -0.192 0.000 0.927 37 K CB -0.975 31.495 32.500 -0.049 0.000 0.713 37 K HN 0.415 nan 8.250 nan 0.000 0.443 38 V N -0.569 119.312 119.914 -0.055 0.000 2.343 38 V HA -0.233 3.887 4.120 0.000 0.000 0.247 38 V C 2.211 178.304 176.094 -0.002 0.000 1.051 38 V CA 1.487 63.769 62.300 -0.029 0.000 1.036 38 V CB -0.672 31.124 31.823 -0.044 0.000 0.654 38 V HN 0.155 nan 8.190 nan 0.000 0.451 39 R N 1.192 121.684 120.500 -0.013 0.000 2.082 39 R HA -0.199 4.141 4.340 0.000 0.000 0.234 39 R C 2.690 178.972 176.300 -0.029 0.000 1.136 39 R CA 2.478 58.583 56.100 0.008 0.000 0.935 39 R CB -0.568 29.772 30.300 0.066 0.000 0.842 39 R HN 0.899 nan 8.270 nan 0.000 0.430 40 Q N -1.099 118.618 119.800 -0.139 0.000 2.030 40 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 40 Q C 1.774 177.710 176.000 -0.107 0.000 0.986 40 Q CA 1.846 57.547 55.803 -0.170 0.000 0.843 40 Q CB -0.768 27.752 28.738 -0.363 0.000 0.904 40 Q HN 0.336 nan 8.270 nan 0.000 0.420 41 Y N 0.927 121.137 120.300 -0.149 0.000 2.097 41 Y HA -0.211 4.339 4.550 0.000 0.000 0.282 41 Y C 2.244 178.102 175.900 -0.070 0.000 1.152 41 Y CA 1.394 59.433 58.100 -0.101 0.000 1.136 41 Y CB -0.230 38.171 38.460 -0.099 0.000 0.975 41 Y HN 0.147 nan 8.280 nan 0.000 0.498 42 L N -0.602 120.696 121.223 0.126 0.000 2.079 42 L HA -0.249 4.091 4.340 0.000 0.000 0.210 42 L C 2.140 179.029 176.870 0.031 0.000 1.081 42 L CA 2.214 57.093 54.840 0.065 0.000 0.752 42 L CB -1.576 40.507 42.059 0.040 0.000 0.896 42 L HN 0.325 nan 8.230 nan 0.000 0.433 43 T N -0.882 113.677 114.554 0.009 0.000 2.701 43 T HA -0.191 4.159 4.350 0.000 0.000 0.263 43 T C 2.001 176.685 174.700 -0.027 0.000 1.040 43 T CA 1.065 63.159 62.100 -0.010 0.000 1.147 43 T CB 0.024 68.880 68.868 -0.020 0.000 0.865 43 T HN 0.192 nan 8.240 nan 0.000 0.426 44 K N 0.951 121.318 120.400 -0.055 0.000 2.026 44 K HA -0.121 4.199 4.320 0.000 0.000 0.208 44 K C 2.273 178.849 176.600 -0.041 0.000 1.048 44 K CA 1.425 57.667 56.287 -0.074 0.000 0.929 44 K CB -0.151 32.262 32.500 -0.146 0.000 0.713 44 K HN 0.435 nan 8.250 nan 0.000 0.439 45 E N -0.112 120.082 120.200 -0.010 0.000 2.267 45 E HA -0.132 4.218 4.350 0.000 0.000 0.197 45 E C 0.285 176.890 176.600 0.008 0.000 0.998 45 E CA 0.528 56.940 56.400 0.019 0.000 0.830 45 E CB 0.203 29.944 29.700 0.069 0.000 0.751 45 E HN 0.106 nan 8.360 nan 0.000 0.491 46 L N 0.010 121.235 121.223 0.003 0.000 2.999 46 L HA 0.326 4.666 4.340 0.000 0.000 0.263 46 L C 0.952 177.817 176.870 -0.008 0.000 1.320 46 L CA -0.057 54.783 54.840 0.000 0.000 0.913 46 L CB -0.308 41.756 42.059 0.007 0.000 1.296 46 L HN -0.026 nan 8.230 nan 0.000 0.546 47 A N 1.967 124.777 122.820 -0.016 0.000 1.829 47 A HA -0.168 4.152 4.320 0.000 0.000 0.216 47 A C 1.961 179.533 177.584 -0.020 0.000 1.207 47 A CA 1.606 53.629 52.037 -0.024 0.000 0.622 47 A CB -0.211 18.771 19.000 -0.030 0.000 0.846 47 A HN 0.514 nan 8.150 nan 0.000 0.447 48 K N 0.653 121.042 120.400 -0.018 0.000 2.555 48 K HA 0.229 4.549 4.320 0.000 0.000 0.193 48 K C 1.437 178.031 176.600 -0.010 0.000 1.032 48 K CA 1.107 57.385 56.287 -0.015 0.000 1.004 48 K CB -0.800 31.692 32.500 -0.014 0.000 0.804 48 K HN 0.358 nan 8.250 nan 0.000 0.496 49 A N 1.307 124.122 122.820 -0.008 0.000 2.178 49 A HA -0.059 4.261 4.320 0.000 0.000 0.218 49 A C 0.991 178.575 177.584 -0.001 0.000 1.157 49 A CA 1.032 53.068 52.037 -0.003 0.000 0.689 49 A CB -0.412 18.589 19.000 0.001 0.000 0.787 49 A HN 0.449 nan 8.150 nan 0.000 0.465 50 S N -2.531 113.167 115.700 -0.004 0.000 3.490 50 S HA -0.162 4.308 4.470 0.000 0.000 0.301 50 S C 0.310 174.913 174.600 0.005 0.000 1.233 50 S CA 0.582 58.780 58.200 -0.003 0.000 0.914 50 S CB -2.532 60.667 63.200 -0.002 0.000 1.047 50 S HN 1.449 nan 8.310 nan 0.000 0.602 51 V N 2.110 122.030 119.914 0.010 0.000 2.763 51 V HA 0.422 4.542 4.120 0.000 0.000 0.306 51 V C 1.202 177.308 176.094 0.019 0.000 1.059 51 V CA 1.374 63.689 62.300 0.026 0.000 1.138 51 V CB 1.672 33.512 31.823 0.029 0.000 0.940 51 V HN 0.702 nan 8.190 nan 0.000 0.489 52 S N 5.797 121.517 115.700 0.033 0.000 2.891 52 S HA 0.330 4.800 4.470 0.000 0.000 0.247 52 S C 0.997 175.591 174.600 -0.009 0.000 1.063 52 S CA -0.195 58.007 58.200 0.003 0.000 0.857 52 S CB 0.045 63.245 63.200 -0.001 0.000 0.800 52 S HN 0.778 nan 8.310 nan 0.000 0.540 53 R N 0.239 120.738 120.500 -0.000 0.000 2.843 53 R HA 0.768 5.108 4.340 0.000 0.000 0.232 53 R C -1.390 174.947 176.300 0.060 0.000 1.305 53 R CA -0.728 55.331 56.100 -0.069 0.000 1.096 53 R CB 1.279 31.341 30.300 -0.397 0.000 1.455 53 R HN 0.432 nan 8.270 nan 0.000 0.520 54 I N 1.856 122.467 120.570 0.068 0.000 2.608 54 I HA 0.096 4.266 4.170 0.000 0.000 0.250 54 I C -1.445 174.754 176.117 0.137 0.000 1.626 54 I CA -0.520 60.865 61.300 0.142 0.000 0.913 54 I CB 0.795 38.851 38.000 0.094 0.000 1.540 54 I HN 0.257 nan 8.210 nan 0.000 0.488 55 V N 5.506 125.532 119.914 0.187 0.000 2.999 55 V HA 0.220 4.340 4.120 0.000 0.000 0.307 55 V C 0.460 176.648 176.094 0.157 0.000 1.084 55 V CA 0.439 62.847 62.300 0.181 0.000 1.155 55 V CB 1.263 33.225 31.823 0.230 0.000 0.975 55 V HN 0.420 nan 8.190 nan 0.000 0.490 56 I N 2.973 123.648 120.570 0.175 0.000 2.531 56 I HA 0.377 4.547 4.170 0.000 0.000 0.283 56 I C -0.435 175.791 176.117 0.181 0.000 1.083 56 I CA -0.255 61.123 61.300 0.130 0.000 1.071 56 I CB 1.454 39.512 38.000 0.097 0.000 1.210 56 I HN 0.653 nan 8.210 nan 0.000 0.450 57 E N 6.073 126.342 120.200 0.115 0.000 2.179 57 E HA 0.558 4.908 4.350 0.000 0.000 0.275 57 E C -0.737 175.872 176.600 0.015 0.000 0.945 57 E CA -0.927 55.560 56.400 0.144 0.000 0.792 57 E CB 1.967 31.745 29.700 0.130 0.000 1.125 57 E HN 0.406 nan 8.360 nan 0.000 0.397 58 R N 3.340 123.846 120.500 0.009 0.000 2.402 58 R HA 0.240 4.580 4.340 0.000 0.000 0.290 58 R C -2.126 174.188 176.300 0.023 0.000 1.321 58 R CA -1.330 54.711 56.100 -0.099 0.000 1.283 58 R CB 0.755 30.823 30.300 -0.387 0.000 1.111 58 R HN 0.429 nan 8.270 nan 0.000 0.578 59 P HA 0.014 nan 4.420 nan 0.000 0.341 59 P C -0.263 177.058 177.300 0.035 0.000 1.407 59 P CA -0.367 62.765 63.100 0.053 0.000 0.837 59 P CB 0.340 32.063 31.700 0.038 0.000 2.024 60 A N 0.258 123.096 122.820 0.029 0.000 2.729 60 A HA -0.011 4.309 4.320 0.000 0.000 0.291 60 A C 0.767 178.352 177.584 0.001 0.000 1.574 60 A CA 0.196 52.245 52.037 0.021 0.000 1.194 60 A CB -1.629 17.380 19.000 0.016 0.000 1.047 60 A HN 0.459 nan 8.150 nan 0.000 0.578 61 K N 0.029 120.425 120.400 -0.006 0.000 3.048 61 K HA -0.214 4.106 4.320 0.000 0.000 0.274 61 K C 0.251 176.823 176.600 -0.046 0.000 1.098 61 K CA 1.266 57.535 56.287 -0.030 0.000 0.807 61 K CB -2.577 29.910 32.500 -0.021 0.000 1.217 61 K HN 0.951 nan 8.250 nan 0.000 0.477 62 S N -0.199 115.475 115.700 -0.044 0.000 2.726 62 S HA 0.863 5.333 4.470 0.000 0.000 0.308 62 S C 0.275 174.832 174.600 -0.072 0.000 1.115 62 S CA -1.163 57.008 58.200 -0.050 0.000 0.965 62 S CB 2.183 65.366 63.200 -0.027 0.000 1.145 62 S HN 0.235 nan 8.310 nan 0.000 0.532 63 I N -0.261 120.269 120.570 -0.067 0.000 3.002 63 I HA 0.599 4.769 4.170 0.000 0.000 0.310 63 I C 0.671 176.763 176.117 -0.041 0.000 1.087 63 I CA -0.985 60.268 61.300 -0.079 0.000 1.017 63 I CB 2.177 40.118 38.000 -0.098 0.000 1.226 63 I HN 0.578 nan 8.210 nan 0.000 0.443 64 R N 1.462 121.946 120.500 -0.027 0.000 2.196 64 R HA 0.349 4.689 4.340 0.000 0.000 0.186 64 R C -0.204 176.097 176.300 0.003 0.000 1.163 64 R CA 0.602 56.702 56.100 0.000 0.000 1.146 64 R CB 0.109 30.427 30.300 0.030 0.000 1.113 64 R HN 0.418 nan 8.270 nan 0.000 0.513 65 V N 2.240 122.163 119.914 0.015 0.000 5.998 65 V HA -0.200 3.920 4.120 0.000 0.000 0.253 65 V C -0.934 175.181 176.094 0.034 0.000 0.630 65 V CA 1.273 63.588 62.300 0.025 0.000 0.750 65 V CB -2.333 29.491 31.823 0.001 0.000 0.744 65 V HN 0.453 nan 8.190 nan 0.000 0.481 66 T N 5.135 119.729 114.554 0.066 0.000 2.782 66 T HA 0.558 4.908 4.350 0.000 0.000 0.298 66 T C 0.339 175.085 174.700 0.077 0.000 0.944 66 T CA -0.165 61.956 62.100 0.035 0.000 1.001 66 T CB 0.342 69.246 68.868 0.060 0.000 0.932 66 T HN 0.471 nan 8.240 nan 0.000 0.524 67 I N 3.665 124.243 120.570 0.012 0.000 2.395 67 I HA 0.171 4.341 4.170 0.000 0.000 0.289 67 I C 0.781 176.886 176.117 -0.019 0.000 1.023 67 I CA -0.511 60.829 61.300 0.068 0.000 1.350 67 I CB 0.580 38.599 38.000 0.032 0.000 1.409 67 I HN 0.565 nan 8.210 nan 0.000 0.507 68 H N 4.439 123.517 119.070 0.013 0.000 2.486 68 H HA 0.176 4.732 4.556 0.000 0.000 0.239 68 H C -0.026 175.303 175.328 0.003 0.000 1.480 68 H CA -0.295 55.758 56.048 0.009 0.000 1.324 68 H CB 0.921 30.690 29.762 0.012 0.000 1.486 68 H HN 0.506 nan 8.280 nan 0.000 0.544 69 T N 0.057 114.653 114.554 0.070 0.000 2.875 69 T HA 0.389 4.739 4.350 0.000 0.000 0.284 69 T C 1.249 175.965 174.700 0.027 0.000 0.995 69 T CA -0.191 61.934 62.100 0.042 0.000 1.060 69 T CB 1.350 70.231 68.868 0.021 0.000 0.967 69 T HN 0.548 nan 8.240 nan 0.000 0.476 70 A N 4.628 127.461 122.820 0.021 0.000 2.016 70 A HA 0.194 4.514 4.320 0.000 0.000 0.217 70 A C 1.385 178.973 177.584 0.005 0.000 1.162 70 A CA 0.580 52.624 52.037 0.013 0.000 0.662 70 A CB 0.038 19.043 19.000 0.008 0.000 0.812 70 A HN 0.732 nan 8.150 nan 0.000 0.450 71 R N 0.084 120.586 120.500 0.003 0.000 2.664 71 R HA 0.200 4.540 4.340 0.000 0.000 0.281 71 R C -2.319 173.980 176.300 -0.002 0.000 1.383 71 R CA -1.551 54.548 56.100 -0.001 0.000 1.563 71 R CB 0.683 30.982 30.300 -0.002 0.000 1.131 71 R HN 0.351 nan 8.270 nan 0.000 0.599 72 P HA -0.113 nan 4.420 nan 0.000 0.223 72 P C 1.375 178.670 177.300 -0.007 0.000 1.151 72 P CA 0.933 64.028 63.100 -0.007 0.000 0.787 72 P CB 0.363 32.055 31.700 -0.012 0.000 0.788 73 G N 1.458 110.254 108.800 -0.006 0.000 2.553 73 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 73 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 73 G C 1.508 176.405 174.900 -0.006 0.000 1.195 73 G CA 1.166 46.262 45.100 -0.006 0.000 0.779 73 G HN 0.330 nan 8.290 nan 0.000 0.577 74 I N 0.733 121.300 120.570 -0.005 0.000 2.315 74 I HA -0.083 4.087 4.170 0.000 0.000 0.248 74 I C 2.619 178.733 176.117 -0.004 0.000 1.117 74 I CA 0.995 62.292 61.300 -0.005 0.000 1.404 74 I CB -0.159 37.839 38.000 -0.004 0.000 1.071 74 I HN 0.046 nan 8.210 nan 0.000 0.419 75 V N 1.062 120.974 119.914 -0.004 0.000 2.515 75 V HA -0.218 3.902 4.120 0.000 0.000 0.250 75 V C 2.452 178.542 176.094 -0.007 0.000 1.058 75 V CA 1.441 63.738 62.300 -0.004 0.000 1.064 75 V CB -0.816 31.004 31.823 -0.004 0.000 0.675 75 V HN 0.379 nan 8.190 nan 0.000 0.461 76 I N -0.136 120.429 120.570 -0.008 0.000 2.339 76 I HA 0.232 4.402 4.170 0.000 0.000 0.245 76 I C 1.539 177.651 176.117 -0.008 0.000 1.096 76 I CA 1.559 62.854 61.300 -0.010 0.000 1.408 76 I CB -1.659 36.335 38.000 -0.010 0.000 1.092 76 I HN 0.481 nan 8.210 nan 0.000 0.423 77 G N 1.950 110.746 108.800 -0.007 0.000 2.750 77 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 77 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 77 G C -0.026 174.870 174.900 -0.007 0.000 1.367 77 G CA -0.006 45.090 45.100 -0.006 0.000 0.871 77 G HN 0.579 nan 8.290 nan 0.000 0.560 78 K N 0.315 120.711 120.400 -0.006 0.000 2.361 78 K HA 0.426 4.746 4.320 0.000 0.000 0.283 78 K C 0.473 177.068 176.600 -0.007 0.000 1.078 78 K CA 0.624 56.907 56.287 -0.006 0.000 1.041 78 K CB -0.109 32.387 32.500 -0.006 0.000 0.932 78 K HN 0.819 nan 8.250 nan 0.000 0.462 79 K N 2.857 123.253 120.400 -0.007 0.000 3.689 79 K HA -0.247 4.073 4.320 0.000 0.000 0.276 79 K C 0.627 177.222 176.600 -0.009 0.000 0.932 79 K CA 0.448 56.730 56.287 -0.008 0.000 0.758 79 K CB -2.235 30.261 32.500 -0.007 0.000 1.500 79 K HN 1.175 nan 8.250 nan 0.000 0.448 80 G N 0.562 109.357 108.800 -0.010 0.000 2.179 80 G HA2 -0.393 3.567 3.960 0.000 0.000 0.257 80 G HA3 -0.393 3.567 3.960 0.000 0.000 0.257 80 G C 0.741 175.635 174.900 -0.011 0.000 1.010 80 G CA 1.075 46.168 45.100 -0.011 0.000 0.736 80 G HN 0.710 nan 8.290 nan 0.000 0.513 81 E N 0.692 120.886 120.200 -0.009 0.000 1.998 81 E HA -0.120 4.230 4.350 0.000 0.000 0.196 81 E C 1.911 178.506 176.600 -0.009 0.000 1.003 81 E CA 1.911 58.306 56.400 -0.009 0.000 0.829 81 E CB -0.474 29.221 29.700 -0.007 0.000 0.777 81 E HN 0.392 nan 8.360 nan 0.000 0.460 82 D N 0.014 120.409 120.400 -0.007 0.000 2.106 82 D HA -0.161 4.479 4.640 0.000 0.000 0.191 82 D C 2.162 178.457 176.300 -0.008 0.000 0.997 82 D CA 1.932 55.928 54.000 -0.006 0.000 0.834 82 D CB -0.245 40.552 40.800 -0.004 0.000 0.956 82 D HN 0.146 nan 8.370 nan 0.000 0.448 83 V N 1.683 121.591 119.914 -0.010 0.000 2.220 83 V HA -0.250 3.870 4.120 0.000 0.000 0.250 83 V C 2.567 178.652 176.094 -0.015 0.000 1.056 83 V CA 1.831 64.124 62.300 -0.013 0.000 1.016 83 V CB -0.501 31.313 31.823 -0.014 0.000 0.639 83 V HN 0.134 nan 8.190 nan 0.000 0.446 84 E N 0.170 120.360 120.200 -0.016 0.000 2.097 84 E HA -0.263 4.087 4.350 0.000 0.000 0.196 84 E C 2.269 178.857 176.600 -0.021 0.000 1.000 84 E CA 1.813 58.202 56.400 -0.018 0.000 0.804 84 E CB -0.342 29.348 29.700 -0.016 0.000 0.740 84 E HN 0.596 nan 8.360 nan 0.000 0.454 85 K N 0.207 120.597 120.400 -0.017 0.000 2.032 85 K HA -0.151 4.169 4.320 0.000 0.000 0.209 85 K C 2.412 178.998 176.600 -0.024 0.000 1.048 85 K CA 1.356 57.632 56.287 -0.018 0.000 0.927 85 K CB -0.191 32.303 32.500 -0.011 0.000 0.712 85 K HN 0.130 nan 8.250 nan 0.000 0.441 86 L N 0.547 121.758 121.223 -0.019 0.000 2.056 86 L HA -0.150 4.190 4.340 0.000 0.000 0.207 86 L C 2.880 179.727 176.870 -0.039 0.000 1.078 86 L CA 1.025 55.852 54.840 -0.023 0.000 0.749 86 L CB -0.619 41.433 42.059 -0.011 0.000 0.901 86 L HN 0.248 nan 8.230 nan 0.000 0.433 87 R N 0.832 121.311 120.500 -0.034 0.000 2.115 87 R HA -0.247 4.093 4.340 0.000 0.000 0.239 87 R C 2.421 178.689 176.300 -0.052 0.000 1.133 87 R CA 1.946 58.022 56.100 -0.040 0.000 0.935 87 R CB -0.321 29.959 30.300 -0.032 0.000 0.853 87 R HN 0.174 nan 8.270 nan 0.000 0.433 88 K N 0.552 120.921 120.400 -0.051 0.000 2.020 88 K HA -0.136 4.184 4.320 0.000 0.000 0.212 88 K C 2.117 178.668 176.600 -0.083 0.000 1.050 88 K CA 1.971 58.223 56.287 -0.059 0.000 0.929 88 K CB -0.647 31.823 32.500 -0.050 0.000 0.714 88 K HN 0.166 nan 8.250 nan 0.000 0.443 89 V N 1.255 121.111 119.914 -0.097 0.000 2.231 89 V HA -0.308 3.812 4.120 0.000 0.000 0.250 89 V C 2.666 178.657 176.094 -0.171 0.000 1.058 89 V CA 2.231 64.437 62.300 -0.156 0.000 1.022 89 V CB -0.981 30.738 31.823 -0.174 0.000 0.640 89 V HN 0.080 nan 8.190 nan 0.000 0.445 90 V N 0.775 120.609 119.914 -0.133 0.000 2.278 90 V HA -0.343 3.777 4.120 0.000 0.000 0.251 90 V C 2.822 178.847 176.094 -0.114 0.000 1.062 90 V CA 2.383 64.611 62.300 -0.120 0.000 1.038 90 V CB -1.630 30.143 31.823 -0.082 0.000 0.646 90 V HN 0.590 nan 8.190 nan 0.000 0.447 91 A N -0.244 122.519 122.820 -0.095 0.000 1.892 91 A HA -0.351 3.969 4.320 0.000 0.000 0.218 91 A C 2.247 179.776 177.584 -0.091 0.000 1.188 91 A CA 2.324 54.310 52.037 -0.084 0.000 0.631 91 A CB -0.762 18.197 19.000 -0.068 0.000 0.822 91 A HN 0.615 nan 8.150 nan 0.000 0.447 92 D N -0.278 120.061 120.400 -0.102 0.000 2.117 92 D HA -0.094 4.546 4.640 0.000 0.000 0.198 92 D C 1.955 178.184 176.300 -0.118 0.000 0.982 92 D CA 1.269 55.208 54.000 -0.103 0.000 0.828 92 D CB -0.139 40.595 40.800 -0.109 0.000 0.967 92 D HN 0.494 nan 8.370 nan 0.000 0.464 93 I N 0.982 121.458 120.570 -0.157 0.000 2.194 93 I HA -0.268 3.902 4.170 0.000 0.000 0.246 93 I C 2.420 178.468 176.117 -0.116 0.000 1.093 93 I CA 1.384 62.585 61.300 -0.165 0.000 1.355 93 I CB -0.127 37.742 38.000 -0.217 0.000 1.046 93 I HN 0.002 nan 8.210 nan 0.000 0.413 94 A N -0.483 122.270 122.820 -0.112 0.000 2.169 94 A HA 0.355 4.675 4.320 0.000 0.000 0.210 94 A C 1.939 179.468 177.584 -0.091 0.000 1.168 94 A CA 0.798 52.771 52.037 -0.105 0.000 0.813 94 A CB -0.122 18.804 19.000 -0.123 0.000 0.861 94 A HN 0.527 nan 8.150 nan 0.000 0.481 95 G N -1.207 107.544 108.800 -0.083 0.000 2.179 95 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 95 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 95 G C 0.439 175.302 174.900 -0.063 0.000 0.977 95 G CA 0.883 45.942 45.100 -0.067 0.000 0.641 95 G HN 1.739 nan 8.290 nan 0.000 0.533 96 V N -3.196 116.674 119.914 -0.072 0.000 3.113 96 V HA 0.914 5.034 4.120 0.000 0.000 0.316 96 V C -2.263 173.793 176.094 -0.063 0.000 1.125 96 V CA -2.427 59.834 62.300 -0.065 0.000 1.026 96 V CB 1.933 33.712 31.823 -0.074 0.000 1.080 96 V HN 0.107 nan 8.190 nan 0.000 0.444 97 P HA 0.257 nan 4.420 nan 0.000 0.259 97 P C -0.404 176.865 177.300 -0.052 0.000 1.211 97 P CA 0.688 63.761 63.100 -0.046 0.000 0.810 97 P CB 0.517 32.196 31.700 -0.035 0.000 0.815 98 A N 4.172 126.958 122.820 -0.055 0.000 2.330 98 A HA 0.556 4.876 4.320 0.000 0.000 0.327 98 A C 0.047 177.605 177.584 -0.044 0.000 1.155 98 A CA -0.422 51.581 52.037 -0.057 0.000 0.803 98 A CB 1.045 20.003 19.000 -0.070 0.000 1.208 98 A HN 0.397 nan 8.150 nan 0.000 0.477 99 Q N -0.061 119.716 119.800 -0.037 0.000 2.633 99 Q HA 0.815 5.155 4.340 0.000 0.000 0.208 99 Q C -0.737 175.248 176.000 -0.025 0.000 1.010 99 Q CA -0.435 55.351 55.803 -0.028 0.000 0.982 99 Q CB 1.723 30.449 28.738 -0.021 0.000 1.334 99 Q HN 0.828 nan 8.270 nan 0.000 0.508 100 I N 0.580 121.138 120.570 -0.020 0.000 2.710 100 I HA 0.359 4.529 4.170 0.000 0.000 0.283 100 I C -2.112 173.992 176.117 -0.021 0.000 1.355 100 I CA -0.455 60.834 61.300 -0.018 0.000 1.094 100 I CB 1.054 39.042 38.000 -0.019 0.000 1.365 100 I HN 0.483 nan 8.210 nan 0.000 0.435 101 N N 7.349 126.035 118.700 -0.024 0.000 2.361 101 N HA 0.644 5.384 4.740 0.000 0.000 0.302 101 N C -1.077 174.396 175.510 -0.061 0.000 1.074 101 N CA -0.438 52.589 53.050 -0.038 0.000 0.850 101 N CB 2.296 40.760 38.487 -0.038 0.000 1.228 101 N HN 0.411 nan 8.380 nan 0.000 0.491 102 I N 1.026 121.556 120.570 -0.066 0.000 2.437 102 I HA 0.591 4.761 4.170 0.000 0.000 0.298 102 I C -0.011 176.030 176.117 -0.126 0.000 0.984 102 I CA -0.767 60.483 61.300 -0.083 0.000 1.214 102 I CB 1.409 39.380 38.000 -0.049 0.000 1.365 102 I HN 0.595 nan 8.210 nan 0.000 0.469 103 A N 5.325 128.032 122.820 -0.188 0.000 2.335 103 A HA 0.569 4.889 4.320 0.000 0.000 0.304 103 A C -0.082 177.444 177.584 -0.097 0.000 1.118 103 A CA -0.596 51.310 52.037 -0.217 0.000 0.757 103 A CB 0.702 19.370 19.000 -0.554 0.000 1.188 103 A HN 0.730 nan 8.150 nan 0.000 0.460 104 E N 0.764 120.936 120.200 -0.047 0.000 2.718 104 E HA 0.370 4.720 4.350 0.000 0.000 0.263 104 E C -0.351 176.261 176.600 0.021 0.000 1.434 104 E CA 0.226 56.620 56.400 -0.010 0.000 1.106 104 E CB 0.611 30.306 29.700 -0.008 0.000 1.029 104 E HN 0.922 nan 8.360 nan 0.000 0.631 105 V N 0.144 120.072 119.914 0.024 0.000 2.623 105 V HA 0.431 4.551 4.120 0.000 0.000 0.304 105 V C -0.444 175.663 176.094 0.021 0.000 1.054 105 V CA -1.164 61.157 62.300 0.036 0.000 0.882 105 V CB 1.662 33.505 31.823 0.034 0.000 1.002 105 V HN 0.701 nan 8.190 nan 0.000 0.424 106 R N 2.942 123.456 120.500 0.022 0.000 3.641 106 R HA 0.278 4.618 4.340 0.000 0.000 0.189 106 R C -0.305 175.998 176.300 0.005 0.000 1.706 106 R CA -0.035 56.072 56.100 0.011 0.000 1.311 106 R CB -1.140 29.165 30.300 0.009 0.000 1.330 106 R HN 0.953 nan 8.270 nan 0.000 0.727 107 K N 0.874 121.276 120.400 0.005 0.000 6.826 107 K HA -0.090 4.230 4.320 0.000 0.000 0.788 107 K C -2.084 174.517 176.600 0.001 0.000 2.287 107 K CA 0.412 56.700 56.287 0.001 0.000 1.704 107 K CB -0.514 31.985 32.500 -0.001 0.000 2.053 107 K HN 0.286 nan 8.250 nan 0.000 0.296 108 P HA -0.173 nan 4.420 nan 0.000 0.223 108 P C 0.286 177.582 177.300 -0.007 0.000 1.151 108 P CA 1.306 64.404 63.100 -0.003 0.000 0.787 108 P CB 0.254 31.952 31.700 -0.003 0.000 0.788 109 E N -0.464 119.733 120.200 -0.005 0.000 2.515 109 E HA 0.024 4.374 4.350 0.000 0.000 0.201 109 E C 1.402 177.999 176.600 -0.005 0.000 1.071 109 E CA 0.502 56.899 56.400 -0.004 0.000 0.880 109 E CB -0.452 29.248 29.700 -0.001 0.000 0.828 109 E HN 0.338 nan 8.360 nan 0.000 0.540 110 L N -0.264 120.955 121.223 -0.007 0.000 3.135 110 L HA 0.251 4.591 4.340 0.000 0.000 0.279 110 L C 0.060 176.922 176.870 -0.014 0.000 1.200 110 L CA -0.360 54.475 54.840 -0.009 0.000 1.016 110 L CB 0.626 42.679 42.059 -0.011 0.000 1.391 110 L HN -0.013 nan 8.230 nan 0.000 0.588 111 D N -0.062 120.327 120.400 -0.018 0.000 2.175 111 D HA 0.481 5.121 4.640 0.000 0.000 0.248 111 D C 0.985 177.258 176.300 -0.045 0.000 1.047 111 D CA 0.236 54.220 54.000 -0.027 0.000 0.883 111 D CB 2.015 42.801 40.800 -0.022 0.000 1.180 111 D HN 0.086 nan 8.370 nan 0.000 0.438 112 A N 3.954 126.737 122.820 -0.061 0.000 1.827 112 A HA -0.156 4.164 4.320 0.000 0.000 0.215 112 A C 1.888 179.397 177.584 -0.126 0.000 1.212 112 A CA 1.852 53.825 52.037 -0.107 0.000 0.624 112 A CB -0.847 18.073 19.000 -0.134 0.000 0.853 112 A HN 0.675 nan 8.150 nan 0.000 0.450 113 K N -0.087 120.237 120.400 -0.126 0.000 2.044 113 K HA -0.227 4.093 4.320 0.000 0.000 0.224 113 K C 1.777 178.326 176.600 -0.086 0.000 1.056 113 K CA 2.359 58.578 56.287 -0.113 0.000 0.962 113 K CB -1.118 31.334 32.500 -0.080 0.000 0.730 113 K HN 0.490 nan 8.250 nan 0.000 0.453 114 L N -0.402 120.785 121.223 -0.060 0.000 1.941 114 L HA -0.287 4.053 4.340 0.000 0.000 0.224 114 L C 2.341 179.182 176.870 -0.048 0.000 1.081 114 L CA 2.002 56.816 54.840 -0.044 0.000 0.784 114 L CB -1.005 41.038 42.059 -0.028 0.000 0.894 114 L HN 0.075 nan 8.230 nan 0.000 0.436 115 V N 0.092 119.977 119.914 -0.047 0.000 2.311 115 V HA -0.407 3.713 4.120 0.000 0.000 0.256 115 V C 2.631 178.692 176.094 -0.054 0.000 1.077 115 V CA 2.102 64.376 62.300 -0.043 0.000 1.067 115 V CB -1.169 30.629 31.823 -0.042 0.000 0.659 115 V HN 0.585 nan 8.190 nan 0.000 0.451 116 A N -0.141 122.628 122.820 -0.084 0.000 1.821 116 A HA -0.221 4.099 4.320 0.000 0.000 0.215 116 A C 2.017 179.559 177.584 -0.070 0.000 1.214 116 A CA 1.753 53.732 52.037 -0.097 0.000 0.608 116 A CB -0.958 17.950 19.000 -0.154 0.000 0.862 116 A HN 0.486 nan 8.150 nan 0.000 0.448 117 D N 0.172 120.529 120.400 -0.072 0.000 2.191 117 D HA -0.195 4.445 4.640 0.000 0.000 0.195 117 D C 2.432 178.705 176.300 -0.044 0.000 1.003 117 D CA 1.976 55.941 54.000 -0.059 0.000 0.867 117 D CB -0.337 40.430 40.800 -0.055 0.000 0.926 117 D HN 0.584 nan 8.370 nan 0.000 0.450 118 S N 0.172 115.850 115.700 -0.037 0.000 2.345 118 S HA -0.118 4.352 4.470 0.000 0.000 0.219 118 S C 2.242 176.832 174.600 -0.017 0.000 1.031 118 S CA 0.495 58.680 58.200 -0.025 0.000 0.984 118 S CB -0.694 62.493 63.200 -0.021 0.000 0.874 118 S HN 0.319 nan 8.310 nan 0.000 0.451 119 I N 2.793 123.354 120.570 -0.015 0.000 2.264 119 I HA -0.220 3.950 4.170 0.000 0.000 0.248 119 I C 2.800 178.923 176.117 0.010 0.000 1.111 119 I CA 1.872 63.173 61.300 0.002 0.000 1.382 119 I CB -0.443 37.561 38.000 0.006 0.000 1.060 119 I HN 0.663 nan 8.210 nan 0.000 0.418 120 T N -3.136 111.415 114.554 -0.005 0.000 2.857 120 T HA -0.084 4.266 4.350 0.000 0.000 0.266 120 T C 1.992 176.687 174.700 -0.008 0.000 1.048 120 T CA 1.385 63.484 62.100 -0.001 0.000 1.139 120 T CB -0.448 68.406 68.868 -0.024 0.000 0.874 120 T HN 0.260 nan 8.240 nan 0.000 0.455 121 S N 1.581 117.269 115.700 -0.020 0.000 2.382 121 S HA -0.125 4.345 4.470 0.000 0.000 0.228 121 S C 2.263 176.857 174.600 -0.010 0.000 1.027 121 S CA 1.231 59.418 58.200 -0.023 0.000 0.991 121 S CB -0.457 62.726 63.200 -0.027 0.000 0.823 121 S HN 0.614 nan 8.310 nan 0.000 0.469 122 Q N 0.489 120.289 119.800 -0.001 0.000 2.135 122 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 122 Q C 2.158 178.169 176.000 0.018 0.000 0.981 122 Q CA 1.145 56.952 55.803 0.006 0.000 0.856 122 Q CB -0.433 28.311 28.738 0.010 0.000 0.902 122 Q HN 0.507 nan 8.270 nan 0.000 0.425 123 L N 0.528 121.770 121.223 0.031 0.000 1.989 123 L HA -0.226 4.114 4.340 0.000 0.000 0.211 123 L C 2.113 178.995 176.870 0.021 0.000 1.071 123 L CA 1.420 56.289 54.840 0.048 0.000 0.749 123 L CB -0.561 41.537 42.059 0.064 0.000 0.890 123 L HN 0.210 nan 8.230 nan 0.000 0.431 124 E N -0.262 119.940 120.200 0.004 0.000 2.333 124 E HA -0.245 4.105 4.350 0.000 0.000 0.200 124 E C 2.071 178.661 176.600 -0.018 0.000 1.010 124 E CA 0.633 57.024 56.400 -0.015 0.000 0.841 124 E CB -0.138 29.549 29.700 -0.021 0.000 0.757 124 E HN 0.291 nan 8.360 nan 0.000 0.508 125 R N 0.486 120.981 120.500 -0.008 0.000 2.310 125 R HA 0.009 4.349 4.340 0.000 0.000 0.202 125 R C -0.144 176.154 176.300 -0.003 0.000 0.933 125 R CA 0.097 56.192 56.100 -0.008 0.000 1.054 125 R CB 0.174 30.471 30.300 -0.005 0.000 0.985 125 R HN -0.059 nan 8.270 nan 0.000 0.489 126 R N -0.533 119.967 120.500 0.001 0.000 3.654 126 R HA -0.114 4.226 4.340 0.000 0.000 0.302 126 R C -0.202 176.115 176.300 0.029 0.000 1.166 126 R CA 0.996 57.103 56.100 0.010 0.000 0.810 126 R CB -2.952 27.347 30.300 -0.002 0.000 1.323 126 R HN 0.283 nan 8.270 nan 0.000 0.478 127 V N -1.689 118.245 119.914 0.034 0.000 2.686 127 V HA 0.552 4.672 4.120 0.000 0.000 0.295 127 V C 1.145 177.275 176.094 0.059 0.000 1.057 127 V CA -1.055 61.264 62.300 0.032 0.000 1.012 127 V CB 1.171 33.005 31.823 0.017 0.000 1.006 127 V HN 0.115 nan 8.190 nan 0.000 0.477 128 M N 5.563 125.184 119.600 0.036 0.000 2.474 128 M HA 0.163 4.643 4.480 0.000 0.000 0.352 128 M C 0.613 176.914 176.300 0.001 0.000 1.690 128 M CA 0.272 55.594 55.300 0.038 0.000 1.112 128 M CB -1.266 31.310 32.600 -0.040 0.000 2.062 128 M HN 0.819 nan 8.290 nan 0.000 0.461 129 F N 2.132 122.092 119.950 0.017 0.000 2.115 129 F HA -0.250 4.277 4.527 -0.000 0.000 0.300 129 F C 2.083 177.888 175.800 0.008 0.000 1.092 129 F CA 1.615 59.627 58.000 0.020 0.000 1.245 129 F CB -0.595 38.427 39.000 0.037 0.000 0.995 129 F HN 0.512 nan 8.300 nan 0.000 0.481 130 R N 0.733 120.355 120.500 -1.463 0.000 2.082 130 R HA -0.150 4.190 4.340 0.000 0.000 0.234 130 R C 2.306 178.311 176.300 -0.491 0.000 1.136 130 R CA 1.920 57.334 56.100 -1.143 0.000 0.935 130 R CB -0.841 28.899 30.300 -0.934 0.000 0.842 130 R HN 0.251 nan 8.270 nan 0.000 0.430 131 R N 0.003 120.307 120.500 -0.328 0.000 2.122 131 R HA -0.142 4.198 4.340 0.000 0.000 0.236 131 R C 2.235 178.460 176.300 -0.125 0.000 1.129 131 R CA 2.327 58.317 56.100 -0.184 0.000 0.925 131 R CB -1.121 29.110 30.300 -0.116 0.000 0.850 131 R HN 0.440 nan 8.270 nan 0.000 0.431 132 A N 0.476 123.243 122.820 -0.089 0.000 1.940 132 A HA -0.326 3.994 4.320 0.000 0.000 0.221 132 A C 2.159 179.733 177.584 -0.018 0.000 1.190 132 A CA 2.356 54.373 52.037 -0.033 0.000 0.647 132 A CB -0.672 18.329 19.000 0.001 0.000 0.821 132 A HN 0.329 nan 8.150 nan 0.000 0.457 133 M N -1.351 118.225 119.600 -0.040 0.000 2.200 133 M HA -0.191 4.289 4.480 0.000 0.000 0.261 133 M C 2.351 178.697 176.300 0.078 0.000 1.074 133 M CA 2.309 57.624 55.300 0.025 0.000 1.098 133 M CB -0.688 31.913 32.600 0.002 0.000 1.268 133 M HN 0.436 nan 8.290 nan 0.000 0.432 134 K N 0.162 120.564 120.400 0.003 0.000 2.089 134 K HA -0.260 4.060 4.320 0.000 0.000 0.210 134 K C 2.098 178.765 176.600 0.111 0.000 1.048 134 K CA 1.887 58.251 56.287 0.129 0.000 0.926 134 K CB -0.076 32.358 32.500 -0.111 0.000 0.714 134 K HN 0.051 nan 8.250 nan 0.000 0.448 135 R N 0.104 120.623 120.500 0.031 0.000 2.088 135 R HA -0.139 4.201 4.340 0.000 0.000 0.232 135 R C 2.137 178.459 176.300 0.036 0.000 1.136 135 R CA 1.969 58.083 56.100 0.024 0.000 0.926 135 R CB -0.704 29.596 30.300 0.000 0.000 0.837 135 R HN 0.330 nan 8.270 nan 0.000 0.429 136 A N -0.348 122.493 122.820 0.035 0.000 1.940 136 A HA -0.144 4.176 4.320 0.000 0.000 0.219 136 A C 2.321 179.928 177.584 0.038 0.000 1.176 136 A CA 1.853 53.907 52.037 0.029 0.000 0.631 136 A CB -0.714 18.300 19.000 0.023 0.000 0.814 136 A HN 0.227 nan 8.150 nan 0.000 0.446 137 V N -0.641 119.315 119.914 0.069 0.000 2.237 137 V HA -0.311 3.809 4.120 0.000 0.000 0.245 137 V C 2.697 178.812 176.094 0.035 0.000 1.046 137 V CA 2.394 64.726 62.300 0.053 0.000 1.007 137 V CB -0.874 31.004 31.823 0.093 0.000 0.638 137 V HN 0.589 nan 8.190 nan 0.000 0.445 138 Q N 0.473 120.307 119.800 0.058 0.000 2.014 138 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 138 Q C 2.035 178.049 176.000 0.023 0.000 0.993 138 Q CA 2.567 58.394 55.803 0.040 0.000 0.850 138 Q CB -0.606 28.160 28.738 0.047 0.000 0.916 138 Q HN 0.751 nan 8.270 nan 0.000 0.417 139 N N -0.690 118.022 118.700 0.021 0.000 2.007 139 N HA -0.265 4.475 4.740 0.000 0.000 0.197 139 N C 1.700 177.216 175.510 0.009 0.000 1.050 139 N CA 1.028 54.086 53.050 0.013 0.000 0.856 139 N CB -0.345 38.148 38.487 0.010 0.000 1.050 139 N HN 0.317 nan 8.380 nan 0.000 0.423 140 A N 1.311 124.137 122.820 0.009 0.000 1.884 140 A HA -0.231 4.089 4.320 0.000 0.000 0.219 140 A C 2.197 179.786 177.584 0.007 0.000 1.197 140 A CA 1.855 53.896 52.037 0.007 0.000 0.637 140 A CB -0.670 18.335 19.000 0.008 0.000 0.827 140 A HN 0.248 nan 8.150 nan 0.000 0.450 141 M N -0.760 118.845 119.600 0.008 0.000 2.279 141 M HA -0.075 4.405 4.480 0.000 0.000 0.264 141 M C 2.044 178.348 176.300 0.007 0.000 1.062 141 M CA 1.753 57.057 55.300 0.007 0.000 1.099 141 M CB -0.435 32.164 32.600 -0.002 0.000 1.394 141 M HN 0.517 nan 8.290 nan 0.000 0.426 142 R N -0.830 119.674 120.500 0.008 0.000 2.080 142 R HA -0.009 4.331 4.340 0.000 0.000 0.222 142 R C 1.551 177.853 176.300 0.004 0.000 1.107 142 R CA 0.791 56.895 56.100 0.007 0.000 0.980 142 R CB -0.149 30.156 30.300 0.008 0.000 0.879 142 R HN 0.291 nan 8.270 nan 0.000 0.439 143 L N 0.446 121.671 121.223 0.003 0.000 2.549 143 L HA 0.070 4.410 4.340 0.000 0.000 0.229 143 L C 1.192 178.061 176.870 -0.003 0.000 1.158 143 L CA 1.668 56.508 54.840 0.000 0.000 0.842 143 L CB -0.729 41.330 42.059 -0.000 0.000 0.952 143 L HN 0.618 nan 8.230 nan 0.000 0.452 144 G N -2.393 106.406 108.800 -0.002 0.000 2.292 144 G HA2 0.365 4.325 3.960 0.000 0.000 0.194 144 G HA3 0.365 4.325 3.960 0.000 0.000 0.194 144 G C -0.380 174.517 174.900 -0.006 0.000 1.329 144 G CA -0.184 44.912 45.100 -0.006 0.000 1.100 144 G HN 0.615 nan 8.290 nan 0.000 0.470 145 A N -1.306 121.501 122.820 -0.022 0.000 6.848 145 A HA 0.135 4.455 4.320 0.000 0.000 0.247 145 A C 0.664 178.251 177.584 0.005 0.000 2.199 145 A CA 1.878 53.898 52.037 -0.028 0.000 0.681 145 A CB -1.175 17.825 19.000 -0.000 0.000 1.069 145 A HN 1.623 nan 8.150 nan 0.000 0.381 146 K N -0.350 120.083 120.400 0.053 0.000 2.517 146 K HA 0.415 4.735 4.320 0.000 0.000 0.210 146 K C 0.485 177.258 176.600 0.287 0.000 1.166 146 K CA 0.728 57.127 56.287 0.186 0.000 1.030 146 K CB 1.387 34.053 32.500 0.277 0.000 0.974 146 K HN 1.759 nan 8.250 nan 0.000 0.585 147 G N 1.179 110.130 108.800 0.252 0.000 2.655 147 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 147 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 147 G C -2.121 172.858 174.900 0.132 0.000 1.485 147 G CA -0.522 44.687 45.100 0.181 0.000 0.869 147 G HN 0.046 nan 8.290 nan 0.000 0.540 148 I N 0.218 120.820 120.570 0.053 0.000 2.692 148 I HA 0.708 4.878 4.170 0.000 0.000 0.293 148 I C -1.424 174.690 176.117 -0.004 0.000 1.200 148 I CA -1.003 60.326 61.300 0.047 0.000 1.036 148 I CB 2.197 40.204 38.000 0.012 0.000 1.258 148 I HN 0.469 nan 8.210 nan 0.000 0.421 149 K N 7.489 127.938 120.400 0.083 0.000 2.675 149 K HA 0.486 4.806 4.320 0.000 0.000 0.224 149 K C -1.845 174.848 176.600 0.156 0.000 1.003 149 K CA -0.476 55.830 56.287 0.032 0.000 1.034 149 K CB 1.392 33.906 32.500 0.023 0.000 1.218 149 K HN 0.454 nan 8.250 nan 0.000 0.507 150 V N 2.621 122.546 119.914 0.018 0.000 2.732 150 V HA 0.322 4.442 4.120 0.000 0.000 0.297 150 V C -0.090 176.041 176.094 0.061 0.000 1.060 150 V CA -0.243 62.091 62.300 0.055 0.000 1.038 150 V CB 1.421 33.290 31.823 0.076 0.000 1.003 150 V HN 0.781 nan 8.190 nan 0.000 0.481 151 E N 2.659 122.931 120.200 0.120 0.000 2.367 151 E HA 0.412 4.762 4.350 0.000 0.000 0.292 151 E C -1.851 174.868 176.600 0.197 0.000 0.900 151 E CA -0.375 56.154 56.400 0.215 0.000 0.807 151 E CB 1.973 31.898 29.700 0.375 0.000 1.337 151 E HN 0.451 nan 8.360 nan 0.000 0.394 152 V N 2.846 122.898 119.914 0.229 0.000 2.644 152 V HA 0.314 4.434 4.120 0.000 0.000 0.295 152 V C 1.093 177.290 176.094 0.172 0.000 1.053 152 V CA -0.206 62.208 62.300 0.189 0.000 0.987 152 V CB 1.337 33.306 31.823 0.243 0.000 1.006 152 V HN 0.820 nan 8.190 nan 0.000 0.472 153 S N 3.405 119.175 115.700 0.117 0.000 2.298 153 S HA 0.489 4.959 4.470 0.000 0.000 0.245 153 S C 0.695 175.321 174.600 0.043 0.000 1.230 153 S CA 0.138 58.394 58.200 0.094 0.000 1.009 153 S CB 0.076 63.324 63.200 0.079 0.000 1.019 153 S HN 1.097 nan 8.310 nan 0.000 0.459 154 G N -1.742 107.073 108.800 0.024 0.000 2.525 154 G HA2 0.458 4.418 3.960 0.000 0.000 0.287 154 G HA3 0.458 4.418 3.960 0.000 0.000 0.287 154 G C -0.239 174.637 174.900 -0.041 0.000 1.350 154 G CA -0.785 44.305 45.100 -0.016 0.000 1.039 154 G HN 0.630 nan 8.290 nan 0.000 0.513 155 R N -2.199 118.265 120.500 -0.059 0.000 3.951 155 R HA -0.136 4.204 4.340 0.000 0.000 0.352 155 R C 0.410 176.652 176.300 -0.097 0.000 1.178 155 R CA 0.324 56.389 56.100 -0.057 0.000 0.949 155 R CB -2.405 27.904 30.300 0.015 0.000 1.452 155 R HN 0.485 nan 8.270 nan 0.000 0.540 156 L N 0.774 121.864 121.223 -0.222 0.000 2.601 156 L HA 0.014 4.354 4.340 0.000 0.000 0.277 156 L C 1.742 178.430 176.870 -0.303 0.000 1.219 156 L CA 1.447 55.998 54.840 -0.481 0.000 0.915 156 L CB 0.169 41.715 42.059 -0.856 0.000 1.160 156 L HN 0.590 nan 8.230 nan 0.000 0.494 157 G N 2.551 111.249 108.800 -0.168 0.000 2.168 157 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 157 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 157 G C 0.929 175.854 174.900 0.042 0.000 0.997 157 G CA 0.517 45.622 45.100 0.009 0.000 0.708 157 G HN 1.464 nan 8.290 nan 0.000 0.520 158 G N -1.153 107.677 108.800 0.050 0.000 2.258 158 G HA2 0.134 4.094 3.960 0.000 0.000 0.274 158 G HA3 0.134 4.094 3.960 0.000 0.000 0.274 158 G C 0.874 175.617 174.900 -0.262 0.000 1.021 158 G CA 1.177 46.213 45.100 -0.108 0.000 0.798 158 G HN 2.309 nan 8.290 nan 0.000 0.507 159 A N -0.724 122.004 122.820 -0.152 0.000 2.386 159 A HA 0.599 4.919 4.320 0.000 0.000 0.246 159 A C 1.238 178.730 177.584 -0.153 0.000 1.089 159 A CA 0.828 52.786 52.037 -0.131 0.000 0.790 159 A CB 0.305 19.250 19.000 -0.091 0.000 1.042 159 A HN 0.511 nan 8.150 nan 0.000 0.497 160 E N -0.436 119.692 120.200 -0.119 0.000 2.347 160 E HA -0.016 4.334 4.350 0.000 0.000 0.196 160 E C -0.487 176.064 176.600 -0.082 0.000 1.008 160 E CA 0.747 57.083 56.400 -0.106 0.000 0.852 160 E CB -0.111 29.542 29.700 -0.078 0.000 0.783 160 E HN 0.592 nan 8.360 nan 0.000 0.505 161 I N 1.119 121.646 120.570 -0.072 0.000 2.420 161 I HA 0.263 4.433 4.170 0.000 0.000 0.282 161 I C -0.245 175.837 176.117 -0.059 0.000 1.019 161 I CA -0.916 60.351 61.300 -0.055 0.000 1.130 161 I CB 1.575 39.550 38.000 -0.042 0.000 1.262 161 I HN -0.115 nan 8.210 nan 0.000 0.454 162 A N 6.965 129.752 122.820 -0.054 0.000 2.498 162 A HA 0.550 4.870 4.320 0.000 0.000 0.239 162 A C 0.180 177.740 177.584 -0.041 0.000 1.068 162 A CA 0.108 52.114 52.037 -0.052 0.000 0.766 162 A CB 0.205 19.186 19.000 -0.032 0.000 1.003 162 A HN 0.885 nan 8.150 nan 0.000 0.497 163 R N 0.660 121.130 120.500 -0.051 0.000 2.564 163 R HA 0.572 4.912 4.340 0.000 0.000 0.284 163 R C -1.251 175.046 176.300 -0.006 0.000 1.031 163 R CA -0.523 55.561 56.100 -0.028 0.000 0.904 163 R CB 0.873 31.153 30.300 -0.034 0.000 1.199 163 R HN 0.394 nan 8.270 nan 0.000 0.443 164 T N 2.087 116.668 114.554 0.046 0.000 2.794 164 T HA 0.116 4.466 4.350 0.000 0.000 0.296 164 T C -0.073 174.738 174.700 0.184 0.000 0.949 164 T CA -0.259 61.911 62.100 0.117 0.000 1.101 164 T CB 1.076 70.034 68.868 0.149 0.000 0.905 164 T HN 0.540 nan 8.240 nan 0.000 0.516 165 E N 1.672 122.024 120.200 0.254 0.000 2.322 165 E HA 0.429 4.779 4.350 0.000 0.000 0.257 165 E C -0.418 176.508 176.600 0.545 0.000 1.155 165 E CA -0.583 56.041 56.400 0.374 0.000 0.936 165 E CB 0.857 30.848 29.700 0.485 0.000 1.130 165 E HN 0.706 nan 8.360 nan 0.000 0.465 166 W N 0.458 121.886 121.300 0.215 0.000 3.845 166 W HA 0.300 4.960 4.660 0.000 0.000 0.619 166 W C -0.742 175.962 176.519 0.308 0.000 2.666 166 W CA -0.356 57.120 57.345 0.218 0.000 1.002 166 W CB 0.312 29.873 29.460 0.167 0.000 2.702 166 W HN 0.354 nan 8.180 nan 0.000 0.568 167 Y N 2.301 122.610 120.300 0.015 0.000 2.577 167 Y HA -0.063 4.487 4.550 0.000 0.000 0.021 167 Y C -0.487 175.247 175.900 -0.277 0.000 1.787 167 Y CA 0.467 58.518 58.100 -0.081 0.000 1.371 167 Y CB -0.430 38.035 38.460 0.007 0.000 2.023 167 Y HN 0.343 nan 8.280 nan 0.000 0.263 168 R N 4.631 124.785 120.500 -0.577 0.000 2.907 168 R HA 0.434 4.774 4.340 0.000 0.000 0.246 168 R C -1.814 174.245 176.300 -0.401 0.000 1.082 168 R CA -0.375 55.445 56.100 -0.466 0.000 1.003 168 R CB 1.542 31.584 30.300 -0.430 0.000 1.261 168 R HN 0.783 nan 8.270 nan 0.000 0.474 169 E N 1.140 121.153 120.200 -0.311 0.000 2.320 169 E HA 0.664 5.014 4.350 0.000 0.000 0.264 169 E C -0.309 176.228 176.600 -0.106 0.000 0.923 169 E CA -0.409 55.868 56.400 -0.206 0.000 0.796 169 E CB 1.856 31.437 29.700 -0.199 0.000 1.262 169 E HN 0.952 nan 8.360 nan 0.000 0.428 170 G N 1.295 110.054 108.800 -0.069 0.000 2.829 170 G HA2 -0.256 3.704 3.960 0.000 0.000 0.628 170 G HA3 -0.256 3.704 3.960 0.000 0.000 0.628 170 G C -0.713 174.154 174.900 -0.055 0.000 1.412 170 G CA -0.510 44.574 45.100 -0.026 0.000 0.864 170 G HN 0.590 nan 8.290 nan 0.000 0.544 171 R N -0.907 119.552 120.500 -0.067 0.000 2.234 171 R HA 0.550 4.890 4.340 0.000 0.000 0.324 171 R C -0.414 175.699 176.300 -0.311 0.000 1.054 171 R CA -0.747 55.238 56.100 -0.193 0.000 0.912 171 R CB 1.424 31.574 30.300 -0.249 0.000 1.030 171 R HN 0.556 nan 8.270 nan 0.000 0.455 172 V N 4.026 123.783 119.914 -0.261 0.000 2.271 172 V HA 0.207 4.327 4.120 0.000 0.000 0.259 172 V C -1.931 174.006 176.094 -0.262 0.000 1.030 172 V CA -1.489 60.676 62.300 -0.224 0.000 0.957 172 V CB 0.810 32.564 31.823 -0.116 0.000 1.186 172 V HN 0.825 nan 8.190 nan 0.000 0.471 173 P HA 0.198 nan 4.420 nan 0.000 0.252 173 P C 0.561 177.801 177.300 -0.101 0.000 1.727 173 P CA -0.193 62.772 63.100 -0.224 0.000 1.134 173 P CB 1.020 32.547 31.700 -0.288 0.000 1.876 174 L N 1.271 122.438 121.223 -0.093 0.000 2.456 174 L HA -0.078 4.262 4.340 0.000 0.000 0.224 174 L C 2.142 178.962 176.870 -0.083 0.000 1.148 174 L CA 1.447 56.230 54.840 -0.095 0.000 0.825 174 L CB -1.317 40.606 42.059 -0.227 0.000 0.937 174 L HN 0.336 nan 8.230 nan 0.000 0.450 175 H N -1.326 117.690 119.070 -0.091 0.000 2.415 175 H HA 0.078 4.634 4.556 0.000 0.000 0.297 175 H C 0.650 175.955 175.328 -0.037 0.000 1.048 175 H CA 0.642 56.652 56.048 -0.062 0.000 1.365 175 H CB 0.134 29.855 29.762 -0.068 0.000 1.421 175 H HN 0.102 nan 8.280 nan 0.000 0.533 176 T N 2.956 117.557 114.554 0.078 0.000 2.771 176 T HA 0.018 4.368 4.350 0.000 0.000 0.277 176 T C 1.579 176.311 174.700 0.054 0.000 0.919 176 T CA -0.065 62.068 62.100 0.055 0.000 1.163 176 T CB -0.009 68.882 68.868 0.040 0.000 0.876 176 T HN 0.252 nan 8.240 nan 0.000 0.545 177 L N 2.156 123.401 121.223 0.037 0.000 2.051 177 L HA -0.113 4.227 4.340 0.000 0.000 0.214 177 L C 2.204 179.101 176.870 0.044 0.000 1.076 177 L CA 1.293 56.149 54.840 0.027 0.000 0.758 177 L CB -0.419 41.649 42.059 0.015 0.000 0.890 177 L HN 0.481 nan 8.230 nan 0.000 0.433 178 R N 0.486 121.019 120.500 0.054 0.000 4.138 178 R HA 0.252 4.592 4.340 0.000 0.000 0.206 178 R C 0.299 176.670 176.300 0.118 0.000 1.667 178 R CA 0.535 56.674 56.100 0.065 0.000 1.481 178 R CB 0.167 30.499 30.300 0.052 0.000 1.388 178 R HN 0.295 nan 8.270 nan 0.000 0.776 179 A N 1.820 124.732 122.820 0.154 0.000 2.334 179 A HA 0.050 4.370 4.320 0.000 0.000 0.184 179 A C -0.160 177.561 177.584 0.230 0.000 1.594 179 A CA 0.270 52.509 52.037 0.337 0.000 1.162 179 A CB 0.270 19.488 19.000 0.365 0.000 1.426 179 A HN 0.750 nan 8.150 nan 0.000 0.494 180 D N 0.191 120.657 120.400 0.111 0.000 4.543 180 D HA -0.165 4.475 4.640 0.000 0.000 0.236 180 D C -1.327 175.013 176.300 0.068 0.000 1.047 180 D CA 0.931 54.952 54.000 0.036 0.000 1.254 180 D CB -0.650 40.119 40.800 -0.051 0.000 0.762 180 D HN 0.231 nan 8.370 nan 0.000 0.381 181 I N 3.623 124.265 120.570 0.120 0.000 2.478 181 I HA 0.192 4.362 4.170 0.000 0.000 0.287 181 I C 0.059 176.266 176.117 0.150 0.000 1.042 181 I CA -0.715 60.693 61.300 0.179 0.000 1.067 181 I CB 1.717 39.880 38.000 0.273 0.000 1.233 181 I HN 0.125 nan 8.210 nan 0.000 0.431 182 D N 5.419 125.884 120.400 0.109 0.000 2.402 182 D HA 0.056 4.696 4.640 0.000 0.000 0.235 182 D C -1.172 175.177 176.300 0.081 0.000 1.226 182 D CA 0.188 54.228 54.000 0.066 0.000 0.918 182 D CB 0.065 40.873 40.800 0.014 0.000 1.043 182 D HN 0.351 nan 8.370 nan 0.000 0.506 183 Y N 3.335 123.599 120.300 -0.059 0.000 2.420 183 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 183 Y C -0.502 175.281 175.900 -0.195 0.000 1.094 183 Y CA -0.677 57.297 58.100 -0.210 0.000 1.126 183 Y CB 1.023 39.348 38.460 -0.224 0.000 1.217 183 Y HN 0.425 nan 8.280 nan 0.000 0.462 184 N N 0.873 118.862 118.700 -1.185 0.000 3.355 184 N HA 0.508 5.248 4.740 0.000 0.000 0.238 184 N C -1.836 173.150 175.510 -0.874 0.000 1.466 184 N CA -0.329 52.191 53.050 -0.885 0.000 0.882 184 N CB 1.672 39.927 38.487 -0.386 0.000 1.406 184 N HN 0.783 nan 8.380 nan 0.000 0.500 185 T N -1.720 112.534 114.554 -0.500 0.000 2.754 185 T HA 0.819 5.169 4.350 0.000 0.000 0.296 185 T C -1.543 173.051 174.700 -0.177 0.000 1.205 185 T CA -0.613 61.288 62.100 -0.332 0.000 1.009 185 T CB 1.319 70.029 68.868 -0.262 0.000 1.368 185 T HN 0.676 nan 8.240 nan 0.000 0.509 186 S N -0.715 114.916 115.700 -0.115 0.000 2.586 186 S HA 0.414 4.884 4.470 0.000 0.000 0.296 186 S C -1.504 173.073 174.600 -0.038 0.000 1.120 186 S CA -1.063 57.093 58.200 -0.073 0.000 0.927 186 S CB 0.963 64.113 63.200 -0.082 0.000 1.114 186 S HN 0.871 nan 8.310 nan 0.000 0.453 187 E N 1.481 121.670 120.200 -0.018 0.000 2.229 187 E HA 0.523 4.873 4.350 0.000 0.000 0.283 187 E C -0.277 176.312 176.600 -0.017 0.000 1.030 187 E CA -0.559 55.865 56.400 0.040 0.000 0.836 187 E CB 1.377 31.168 29.700 0.152 0.000 1.068 187 E HN 0.783 nan 8.360 nan 0.000 0.401 188 A N 4.527 127.379 122.820 0.054 0.000 2.540 188 A HA 0.189 4.509 4.320 0.000 0.000 0.340 188 A C -0.692 176.979 177.584 0.145 0.000 1.424 188 A CA -0.540 51.515 52.037 0.030 0.000 0.940 188 A CB -0.286 18.734 19.000 0.034 0.000 1.149 188 A HN 0.703 nan 8.150 nan 0.000 0.505 189 H N 2.262 121.334 119.070 0.005 0.000 3.289 189 H HA 0.106 4.662 4.556 0.000 0.000 0.248 189 H C 0.381 175.703 175.328 -0.010 0.000 1.175 189 H CA -0.149 55.901 56.048 0.005 0.000 1.496 189 H CB 0.210 29.972 29.762 0.000 0.000 1.571 189 H HN 0.544 nan 8.280 nan 0.000 0.495 190 T N 1.291 115.910 114.554 0.108 0.000 2.849 190 T HA -0.058 4.292 4.350 0.000 0.000 0.284 190 T C 1.979 176.640 174.700 -0.065 0.000 1.004 190 T CA -0.062 62.042 62.100 0.006 0.000 1.021 190 T CB 1.111 69.994 68.868 0.026 0.000 1.013 190 T HN 0.768 nan 8.240 nan 0.000 0.527 191 T N -0.608 113.802 114.554 -0.240 0.000 2.760 191 T HA -0.238 4.112 4.350 0.000 0.000 0.269 191 T C 0.591 175.191 174.700 -0.168 0.000 1.047 191 T CA 1.481 63.415 62.100 -0.277 0.000 1.139 191 T CB -0.637 67.953 68.868 -0.463 0.000 0.855 191 T HN 0.745 nan 8.240 nan 0.000 0.471 192 Y N -0.037 120.270 120.300 0.010 0.000 2.490 192 Y HA 0.723 5.273 4.550 0.000 0.000 0.346 192 Y C 0.276 176.173 175.900 -0.005 0.000 1.023 192 Y CA -2.118 55.982 58.100 0.000 0.000 1.142 192 Y CB 0.085 38.544 38.460 -0.002 0.000 1.126 192 Y HN 0.515 nan 8.280 nan 0.000 0.647 193 G N -0.424 108.487 108.800 0.185 0.000 2.362 193 G HA2 0.254 4.214 3.960 0.000 0.000 0.656 193 G HA3 0.254 4.214 3.960 0.000 0.000 0.656 193 G C -1.881 173.073 174.900 0.091 0.000 1.376 193 G CA -0.715 44.453 45.100 0.115 0.000 0.971 193 G HN 0.383 nan 8.290 nan 0.000 0.636 194 V N 0.819 120.765 119.914 0.054 0.000 2.617 194 V HA 0.722 4.842 4.120 0.000 0.000 0.298 194 V C 0.629 176.778 176.094 0.092 0.000 1.048 194 V CA -0.522 61.831 62.300 0.087 0.000 0.964 194 V CB 1.623 33.473 31.823 0.046 0.000 1.004 194 V HN 0.660 nan 8.190 nan 0.000 0.466 195 I N 3.019 123.655 120.570 0.109 0.000 2.493 195 I HA 0.427 4.597 4.170 0.000 0.000 0.279 195 I C 0.713 176.875 176.117 0.076 0.000 1.045 195 I CA -0.282 61.066 61.300 0.080 0.000 1.106 195 I CB 1.541 39.585 38.000 0.073 0.000 1.216 195 I HN 0.743 nan 8.210 nan 0.000 0.459 196 G N 4.998 113.841 108.800 0.071 0.000 2.527 196 G HA2 0.541 4.501 3.960 0.000 0.000 0.248 196 G HA3 0.541 4.501 3.960 0.000 0.000 0.248 196 G C -0.584 174.346 174.900 0.051 0.000 1.231 196 G CA -0.115 45.021 45.100 0.059 0.000 0.838 196 G HN 0.334 nan 8.290 nan 0.000 0.570 197 V N 1.305 121.225 119.914 0.010 0.000 2.808 197 V HA 0.482 4.602 4.120 0.000 0.000 0.308 197 V C -0.584 175.440 176.094 -0.117 0.000 1.099 197 V CA -0.956 61.336 62.300 -0.013 0.000 0.920 197 V CB 2.281 34.096 31.823 -0.013 0.000 1.014 197 V HN 0.829 nan 8.190 nan 0.000 0.425 198 K N 3.111 123.412 120.400 -0.166 0.000 2.426 198 K HA 0.756 5.076 4.320 0.000 0.000 0.254 198 K C -0.977 175.289 176.600 -0.557 0.000 0.936 198 K CA -0.758 55.262 56.287 -0.445 0.000 0.801 198 K CB 2.565 34.784 32.500 -0.468 0.000 1.139 198 K HN 0.586 nan 8.250 nan 0.000 0.424 199 V N -1.020 118.535 119.914 -0.599 0.000 2.483 199 V HA 0.579 4.699 4.120 0.000 0.000 0.295 199 V C -0.950 174.932 176.094 -0.352 0.000 1.035 199 V CA -0.702 61.387 62.300 -0.352 0.000 0.896 199 V CB 0.950 32.647 31.823 -0.212 0.000 0.986 199 V HN 0.720 nan 8.190 nan 0.000 0.447 200 W N 5.098 126.445 121.300 0.078 0.000 2.424 200 W HA 0.645 5.305 4.660 0.000 0.000 0.318 200 W C -0.986 175.565 176.519 0.054 0.000 1.016 200 W CA -0.942 56.461 57.345 0.096 0.000 1.268 200 W CB 1.942 31.422 29.460 0.033 0.000 1.297 200 W HN 0.568 nan 8.180 nan 0.000 0.428 201 I N 4.486 125.201 120.570 0.242 0.000 2.390 201 I HA 0.169 4.340 4.170 0.000 0.000 0.283 201 I C -0.545 175.685 176.117 0.189 0.000 1.016 201 I CA -0.841 60.559 61.300 0.166 0.000 1.151 201 I CB 1.053 39.096 38.000 0.072 0.000 1.293 201 I HN 0.108 nan 8.210 nan 0.000 0.458 202 F N 7.906 127.893 119.950 0.062 0.000 2.375 202 F HA 0.361 4.888 4.527 0.000 0.000 0.362 202 F C 0.877 176.691 175.800 0.023 0.000 1.129 202 F CA -0.228 57.797 58.000 0.041 0.000 1.154 202 F CB 0.499 39.513 39.000 0.025 0.000 1.205 202 F HN 0.382 nan 8.300 nan 0.000 0.513 203 K N 3.916 124.008 120.400 -0.515 0.000 2.017 203 K HA 0.322 4.642 4.320 0.000 0.000 0.207 203 K C 0.751 176.913 176.600 -0.731 0.000 1.035 203 K CA 0.688 56.703 56.287 -0.454 0.000 0.947 203 K CB -0.212 32.139 32.500 -0.248 0.000 0.749 203 K HN 0.661 nan 8.250 nan 0.000 0.443 204 G N 0.265 108.599 108.800 -0.776 0.000 2.682 204 G HA2 0.159 4.119 3.960 0.000 0.000 0.300 204 G HA3 0.159 4.119 3.960 0.000 0.000 0.300 204 G C -0.262 174.390 174.900 -0.413 0.000 1.391 204 G CA -0.524 44.228 45.100 -0.579 0.000 0.990 204 G HN -0.046 nan 8.290 nan 0.000 0.501 205 E N 0.361 120.526 120.200 -0.058 0.000 1.987 205 E HA -0.159 4.191 4.350 0.000 0.000 0.214 205 E C 1.522 178.175 176.600 0.090 0.000 1.012 205 E CA 0.691 57.220 56.400 0.215 0.000 0.881 205 E CB -0.012 29.825 29.700 0.227 0.000 0.806 205 E HN 0.349 nan 8.360 nan 0.000 0.516 206 I N 0.000 120.603 120.570 0.054 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.319 61.300 0.032 0.000 1.566 206 I CB 0.000 38.013 38.000 0.022 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494