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 3df3_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 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 Q N 1.368 121.178 119.800 0.017 0.000 2.665 2 Q HA 0.842 5.182 4.340 0.000 0.000 0.176 2 Q C -0.024 175.984 176.000 0.013 0.000 1.025 2 Q CA -0.842 54.968 55.803 0.012 0.000 0.953 2 Q CB 0.427 29.168 28.738 0.005 0.000 2.143 2 Q HN 0.665 nan 8.270 nan 0.000 0.464 3 K N -1.391 119.008 120.400 -0.003 0.000 7.330 3 K HA -0.076 4.244 4.320 0.000 0.000 0.618 3 K C -1.401 175.191 176.600 -0.013 0.000 2.584 3 K CA 0.214 56.487 56.287 -0.022 0.000 1.988 3 K CB -0.789 31.704 32.500 -0.013 0.000 2.207 3 K HN 0.372 nan 8.250 nan 0.000 0.233 4 V N 3.324 123.215 119.914 -0.038 0.000 2.547 4 V HA 0.229 4.349 4.120 0.000 0.000 0.299 4 V C -0.125 175.990 176.094 0.034 0.000 1.040 4 V CA -0.516 61.784 62.300 0.001 0.000 0.913 4 V CB 1.461 33.267 31.823 -0.027 0.000 0.992 4 V HN 0.688 nan 8.190 nan 0.000 0.449 5 H N 8.657 127.717 119.070 -0.018 0.000 3.184 5 H HA 0.134 4.690 4.556 0.000 0.000 0.274 5 H C -1.418 173.898 175.328 -0.020 0.000 0.962 5 H CA -0.753 55.295 56.048 0.001 0.000 1.441 5 H CB 1.240 31.044 29.762 0.070 0.000 1.518 5 H HN 0.577 nan 8.280 nan 0.000 0.539 6 P HA -0.221 nan 4.420 nan 0.000 0.214 6 P C 1.106 178.517 177.300 0.184 0.000 1.163 6 P CA 1.487 64.678 63.100 0.152 0.000 0.883 6 P CB 0.309 32.087 31.700 0.130 0.000 0.788 7 N N -0.195 118.720 118.700 0.357 0.000 2.443 7 N HA -0.085 4.655 4.740 0.000 0.000 0.184 7 N C 1.872 177.289 175.510 -0.156 0.000 1.037 7 N CA 1.503 54.622 53.050 0.115 0.000 0.896 7 N CB -0.712 37.901 38.487 0.209 0.000 0.959 7 N HN 0.140 nan 8.380 nan 0.000 0.442 8 G N -0.242 108.421 108.800 -0.227 0.000 2.497 8 G HA2 -0.090 3.870 3.960 0.000 0.000 0.210 8 G HA3 -0.090 3.870 3.960 0.000 0.000 0.210 8 G C 1.311 176.101 174.900 -0.182 0.000 1.177 8 G CA 0.206 45.117 45.100 -0.315 0.000 0.822 8 G HN 0.323 nan 8.290 nan 0.000 0.550 9 I N 0.726 121.247 120.570 -0.083 0.000 2.567 9 I HA 0.005 4.175 4.170 0.000 0.000 0.257 9 I C 2.169 178.241 176.117 -0.076 0.000 1.184 9 I CA 0.784 62.046 61.300 -0.064 0.000 1.451 9 I CB 0.002 37.978 38.000 -0.041 0.000 1.089 9 I HN 0.017 nan 8.210 nan 0.000 0.441 10 R N -0.631 119.817 120.500 -0.086 0.000 2.393 10 R HA 0.241 4.581 4.340 0.000 0.000 0.244 10 R C 1.747 177.949 176.300 -0.163 0.000 0.920 10 R CA -0.087 55.964 56.100 -0.082 0.000 1.076 10 R CB -0.028 30.253 30.300 -0.031 0.000 1.119 10 R HN 0.345 nan 8.270 nan 0.000 0.524 11 L N -0.107 120.942 121.223 -0.291 0.000 2.447 11 L HA -0.112 4.228 4.340 0.000 0.000 0.225 11 L C 2.066 178.670 176.870 -0.443 0.000 1.148 11 L CA 1.131 55.622 54.840 -0.581 0.000 0.808 11 L CB -0.300 41.216 42.059 -0.905 0.000 0.928 11 L HN 0.360 nan 8.230 nan 0.000 0.448 12 G N 0.307 109.006 108.800 -0.168 0.000 2.417 12 G HA2 0.044 4.004 3.960 0.000 0.000 0.212 12 G HA3 0.044 4.004 3.960 0.000 0.000 0.212 12 G C 0.817 175.735 174.900 0.030 0.000 1.187 12 G CA 0.452 45.551 45.100 -0.001 0.000 0.804 12 G HN 0.187 nan 8.290 nan 0.000 0.534 13 I N -2.304 118.266 120.570 0.001 0.000 3.145 13 I HA 0.516 4.686 4.170 0.000 0.000 0.313 13 I C 1.409 177.531 176.117 0.008 0.000 1.122 13 I CA -0.412 60.900 61.300 0.020 0.000 0.987 13 I CB 1.241 39.257 38.000 0.026 0.000 1.236 13 I HN 0.906 nan 8.210 nan 0.000 0.453 14 V N -1.236 118.691 119.914 0.021 0.000 1.811 14 V HA -0.289 3.831 4.120 0.000 0.000 0.070 14 V C -0.177 175.924 176.094 0.011 0.000 0.464 14 V CA 2.377 64.690 62.300 0.022 0.000 1.436 14 V CB -2.496 29.346 31.823 0.032 0.000 1.695 14 V HN 1.132 nan 8.190 nan 0.000 0.836 15 K N 1.371 121.768 120.400 -0.006 0.000 2.513 15 K HA 0.753 5.073 4.320 0.000 0.000 0.251 15 K C -2.560 174.023 176.600 -0.028 0.000 0.939 15 K CA -1.309 54.961 56.287 -0.029 0.000 0.793 15 K CB 2.412 34.872 32.500 -0.067 0.000 1.241 15 K HN 0.426 nan 8.250 nan 0.000 0.431 16 P HA 0.137 nan 4.420 nan 0.000 0.276 16 P C -0.626 176.707 177.300 0.055 0.000 1.244 16 P CA -0.529 62.609 63.100 0.064 0.000 0.801 16 P CB 0.624 32.361 31.700 0.062 0.000 1.006 17 W N 2.506 123.812 121.300 0.010 0.000 2.311 17 W HA 0.090 4.750 4.660 0.000 0.000 0.310 17 W C 0.858 177.391 176.519 0.022 0.000 1.274 17 W CA -0.026 57.322 57.345 0.006 0.000 1.215 17 W CB 0.420 29.878 29.460 -0.004 0.000 1.227 17 W HN 0.463 nan 8.180 nan 0.000 0.523 18 N N 1.895 120.720 118.700 0.210 0.000 2.635 18 N HA -0.132 4.608 4.740 0.000 0.000 0.191 18 N C -0.453 175.216 175.510 0.265 0.000 1.155 18 N CA 0.926 54.082 53.050 0.176 0.000 0.927 18 N CB 0.113 38.662 38.487 0.103 0.000 0.976 18 N HN 0.164 nan 8.380 nan 0.000 0.448 19 S N -1.299 114.619 115.700 0.363 0.000 2.388 19 S HA 0.093 4.563 4.470 0.000 0.000 0.279 19 S C -1.270 173.426 174.600 0.159 0.000 0.987 19 S CA -0.820 57.589 58.200 0.347 0.000 0.993 19 S CB 0.176 63.637 63.200 0.436 0.000 1.207 19 S HN 0.094 nan 8.310 nan 0.000 0.425 20 T N 6.423 121.096 114.554 0.198 0.000 2.772 20 T HA 0.811 5.161 4.350 0.000 0.000 0.288 20 T C -1.036 173.773 174.700 0.182 0.000 0.994 20 T CA -0.196 61.904 62.100 -0.000 0.000 0.951 20 T CB 0.330 69.234 68.868 0.061 0.000 0.933 20 T HN 0.786 nan 8.240 nan 0.000 0.447 21 W N 3.608 124.908 121.300 0.000 0.000 3.524 21 W HA 0.411 5.071 4.660 0.000 0.000 0.287 21 W C -2.581 174.008 176.519 0.116 0.000 1.247 21 W CA -1.862 55.519 57.345 0.060 0.000 1.197 21 W CB 0.001 29.489 29.460 0.046 0.000 1.323 21 W HN 0.602 nan 8.180 nan 0.000 0.567 22 F N 2.698 122.803 119.950 0.259 0.000 2.403 22 F HA 0.796 5.323 4.527 0.000 0.000 0.326 22 F C -0.326 175.715 175.800 0.401 0.000 1.081 22 F CA 0.098 58.199 58.000 0.168 0.000 1.041 22 F CB 1.586 40.625 39.000 0.065 0.000 1.234 22 F HN 0.686 nan 8.300 nan 0.000 0.503 23 A N 4.324 126.673 122.820 -0.785 0.000 2.528 23 A HA 0.254 4.574 4.320 0.000 0.000 0.306 23 A C -1.316 175.948 177.584 -0.534 0.000 1.042 23 A CA -0.979 50.891 52.037 -0.277 0.000 0.950 23 A CB 0.079 19.344 19.000 0.441 0.000 1.374 23 A HN 0.709 nan 8.150 nan 0.000 0.387 24 N N 1.042 119.489 118.700 -0.421 0.000 2.307 24 N HA 0.068 4.808 4.740 0.000 0.000 0.230 24 N C 1.620 177.085 175.510 -0.076 0.000 1.297 24 N CA 1.055 53.968 53.050 -0.229 0.000 0.884 24 N CB 0.620 39.110 38.487 0.005 0.000 1.115 24 N HN 0.686 nan 8.380 nan 0.000 0.436 25 T N 1.648 116.155 114.554 -0.078 0.000 2.649 25 T HA -0.295 4.056 4.350 0.000 0.000 0.268 25 T C 1.782 176.525 174.700 0.072 0.000 1.036 25 T CA 2.226 64.327 62.100 0.003 0.000 1.157 25 T CB -0.204 68.654 68.868 -0.017 0.000 0.861 25 T HN 0.666 nan 8.240 nan 0.000 0.445 26 K N 1.732 122.161 120.400 0.048 0.000 2.077 26 K HA -0.257 4.063 4.320 0.000 0.000 0.213 26 K C 1.840 178.481 176.600 0.067 0.000 1.051 26 K CA 2.206 58.525 56.287 0.052 0.000 0.929 26 K CB -0.355 32.171 32.500 0.042 0.000 0.715 26 K HN 0.467 nan 8.250 nan 0.000 0.451 27 E N -0.605 119.647 120.200 0.086 0.000 2.473 27 E HA 0.101 4.451 4.350 0.000 0.000 0.204 27 E C 1.525 178.208 176.600 0.138 0.000 0.994 27 E CA -0.241 56.209 56.400 0.083 0.000 0.945 27 E CB -0.306 29.428 29.700 0.055 0.000 0.990 27 E HN 0.195 nan 8.360 nan 0.000 0.493 28 F N 2.496 122.464 119.950 0.029 0.000 2.120 28 F HA -0.226 4.301 4.527 0.000 0.000 0.300 28 F C 2.241 178.099 175.800 0.097 0.000 1.095 28 F CA 1.611 59.662 58.000 0.085 0.000 1.249 28 F CB -0.398 38.585 39.000 -0.027 0.000 0.995 28 F HN 0.126 nan 8.300 nan 0.000 0.480 29 A N -0.348 122.567 122.820 0.158 0.000 1.933 29 A HA -0.205 4.115 4.320 0.000 0.000 0.218 29 A C 1.739 179.328 177.584 0.007 0.000 1.175 29 A CA 2.205 54.282 52.037 0.067 0.000 0.628 29 A CB -0.918 18.131 19.000 0.081 0.000 0.814 29 A HN 0.495 nan 8.150 nan 0.000 0.444 30 D N -0.808 119.598 120.400 0.010 0.000 2.201 30 D HA -0.033 4.607 4.640 0.000 0.000 0.209 30 D C 1.588 177.855 176.300 -0.056 0.000 0.961 30 D CA 0.871 54.862 54.000 -0.014 0.000 0.861 30 D CB -0.338 40.457 40.800 -0.008 0.000 0.997 30 D HN 0.351 nan 8.370 nan 0.000 0.486 31 N N 0.132 118.782 118.700 -0.083 0.000 2.258 31 N HA -0.082 4.658 4.740 0.000 0.000 0.187 31 N C 1.478 176.871 175.510 -0.195 0.000 1.012 31 N CA 0.525 53.443 53.050 -0.220 0.000 0.870 31 N CB -0.049 38.269 38.487 -0.281 0.000 0.977 31 N HN 0.174 nan 8.380 nan 0.000 0.434 32 L N -0.278 120.896 121.223 -0.081 0.000 2.072 32 L HA -0.116 4.224 4.340 0.000 0.000 0.205 32 L C 1.948 178.833 176.870 0.025 0.000 1.079 32 L CA 0.965 55.795 54.840 -0.017 0.000 0.752 32 L CB -0.312 41.684 42.059 -0.105 0.000 0.906 32 L HN 0.144 nan 8.230 nan 0.000 0.436 33 D N -0.204 120.205 120.400 0.015 0.000 2.104 33 D HA -0.185 4.455 4.640 0.000 0.000 0.194 33 D C 2.321 178.682 176.300 0.101 0.000 0.994 33 D CA 1.702 55.753 54.000 0.085 0.000 0.830 33 D CB 0.077 40.912 40.800 0.057 0.000 0.959 33 D HN 0.309 nan 8.370 nan 0.000 0.452 34 S N 0.009 115.709 115.700 0.000 0.000 2.374 34 S HA -0.224 4.246 4.470 0.000 0.000 0.227 34 S C 1.786 176.370 174.600 -0.027 0.000 1.037 34 S CA 1.628 59.801 58.200 -0.044 0.000 1.024 34 S CB -0.613 62.511 63.200 -0.127 0.000 0.861 34 S HN 0.127 nan 8.310 nan 0.000 0.456 35 D N 0.582 120.970 120.400 -0.020 0.000 2.158 35 D HA -0.043 4.597 4.640 0.000 0.000 0.197 35 D C 1.434 177.815 176.300 0.135 0.000 0.995 35 D CA 1.219 55.241 54.000 0.037 0.000 0.846 35 D CB -0.352 40.515 40.800 0.111 0.000 0.941 35 D HN 0.452 nan 8.370 nan 0.000 0.456 36 F N 1.579 121.534 119.950 0.008 0.000 2.074 36 F HA -0.040 4.487 4.527 0.000 0.000 0.293 36 F C 1.899 177.722 175.800 0.039 0.000 1.116 36 F CA 1.274 59.291 58.000 0.028 0.000 1.212 36 F CB -0.302 38.713 39.000 0.025 0.000 0.998 36 F HN -0.212 nan 8.300 nan 0.000 0.471 37 K N 0.234 120.604 120.400 -0.050 0.000 2.052 37 K HA -0.248 4.072 4.320 0.000 0.000 0.215 37 K C 1.983 178.530 176.600 -0.088 0.000 1.053 37 K CA 2.706 58.920 56.287 -0.121 0.000 0.934 37 K CB -1.125 31.362 32.500 -0.021 0.000 0.717 37 K HN 0.438 nan 8.250 nan 0.000 0.450 38 V N -1.005 118.870 119.914 -0.065 0.000 2.379 38 V HA -0.139 3.982 4.120 0.000 0.000 0.245 38 V C 2.202 178.291 176.094 -0.009 0.000 1.044 38 V CA 1.095 63.371 62.300 -0.041 0.000 1.036 38 V CB -0.662 31.124 31.823 -0.063 0.000 0.664 38 V HN 0.184 nan 8.190 nan 0.000 0.453 39 R N 1.270 121.755 120.500 -0.026 0.000 2.094 39 R HA -0.268 4.072 4.340 0.000 0.000 0.239 39 R C 2.648 178.918 176.300 -0.050 0.000 1.137 39 R CA 2.664 58.761 56.100 -0.005 0.000 0.943 39 R CB -0.566 29.766 30.300 0.053 0.000 0.850 39 R HN 0.904 nan 8.270 nan 0.000 0.433 40 Q N -1.008 118.682 119.800 -0.182 0.000 2.124 40 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 40 Q C 1.796 177.722 176.000 -0.124 0.000 0.977 40 Q CA 1.614 57.290 55.803 -0.212 0.000 0.850 40 Q CB -0.621 27.841 28.738 -0.460 0.000 0.901 40 Q HN 0.345 nan 8.270 nan 0.000 0.429 41 Y N 1.095 121.291 120.300 -0.173 0.000 2.097 41 Y HA -0.205 4.345 4.550 0.000 0.000 0.282 41 Y C 2.090 177.942 175.900 -0.079 0.000 1.152 41 Y CA 1.446 59.477 58.100 -0.115 0.000 1.136 41 Y CB -0.078 38.318 38.460 -0.106 0.000 0.975 41 Y HN 0.130 nan 8.280 nan 0.000 0.498 42 L N -0.664 120.631 121.223 0.120 0.000 2.131 42 L HA -0.224 4.116 4.340 0.000 0.000 0.210 42 L C 2.187 179.065 176.870 0.013 0.000 1.092 42 L CA 2.029 56.906 54.840 0.062 0.000 0.759 42 L CB -1.873 40.212 42.059 0.043 0.000 0.903 42 L HN 0.310 nan 8.230 nan 0.000 0.435 43 T N -0.501 114.046 114.554 -0.012 0.000 2.684 43 T HA -0.239 4.112 4.350 0.000 0.000 0.267 43 T C 1.978 176.647 174.700 -0.051 0.000 1.036 43 T CA 1.588 63.669 62.100 -0.031 0.000 1.148 43 T CB -0.001 68.842 68.868 -0.042 0.000 0.863 43 T HN 0.282 nan 8.240 nan 0.000 0.436 44 K N 1.000 121.349 120.400 -0.086 0.000 2.025 44 K HA -0.099 4.221 4.320 0.000 0.000 0.207 44 K C 2.160 178.715 176.600 -0.074 0.000 1.049 44 K CA 1.388 57.612 56.287 -0.105 0.000 0.933 44 K CB -0.066 32.324 32.500 -0.183 0.000 0.714 44 K HN 0.370 nan 8.250 nan 0.000 0.438 45 E N 0.017 120.185 120.200 -0.054 0.000 2.204 45 E HA -0.102 4.248 4.350 0.000 0.000 0.195 45 E C 0.303 176.897 176.600 -0.009 0.000 0.990 45 E CA 0.490 56.881 56.400 -0.015 0.000 0.821 45 E CB 0.244 29.968 29.700 0.039 0.000 0.750 45 E HN 0.169 nan 8.360 nan 0.000 0.477 46 L N 0.085 121.301 121.223 -0.012 0.000 3.096 46 L HA 0.345 4.685 4.340 0.000 0.000 0.272 46 L C 0.965 177.825 176.870 -0.017 0.000 1.311 46 L CA -0.040 54.795 54.840 -0.009 0.000 0.943 46 L CB -0.319 41.740 42.059 0.001 0.000 1.348 46 L HN -0.006 nan 8.230 nan 0.000 0.562 47 A N 1.779 124.583 122.820 -0.027 0.000 1.829 47 A HA -0.166 4.154 4.320 0.000 0.000 0.216 47 A C 2.026 179.594 177.584 -0.027 0.000 1.207 47 A CA 1.616 53.633 52.037 -0.033 0.000 0.622 47 A CB -0.222 18.754 19.000 -0.040 0.000 0.846 47 A HN 0.512 nan 8.150 nan 0.000 0.447 48 K N 0.520 120.906 120.400 -0.024 0.000 2.555 48 K HA 0.190 4.510 4.320 0.000 0.000 0.193 48 K C 1.542 178.133 176.600 -0.015 0.000 1.032 48 K CA 1.174 57.449 56.287 -0.020 0.000 1.004 48 K CB -0.594 31.895 32.500 -0.018 0.000 0.804 48 K HN 0.330 nan 8.250 nan 0.000 0.496 49 A N 1.399 124.212 122.820 -0.013 0.000 2.131 49 A HA -0.098 4.222 4.320 0.000 0.000 0.220 49 A C 0.972 178.553 177.584 -0.005 0.000 1.158 49 A CA 1.224 53.256 52.037 -0.007 0.000 0.665 49 A CB -0.462 18.536 19.000 -0.004 0.000 0.795 49 A HN 0.502 nan 8.150 nan 0.000 0.460 50 S N -2.408 113.287 115.700 -0.009 0.000 3.672 50 S HA -0.154 4.316 4.470 0.000 0.000 0.319 50 S C 0.207 174.807 174.600 0.000 0.000 1.151 50 S CA 0.518 58.713 58.200 -0.008 0.000 0.911 50 S CB -2.607 60.590 63.200 -0.006 0.000 0.939 50 S HN 1.358 nan 8.310 nan 0.000 0.524 51 V N 0.967 120.883 119.914 0.004 0.000 2.963 51 V HA 0.531 4.651 4.120 0.000 0.000 0.306 51 V C 1.174 177.277 176.094 0.015 0.000 1.077 51 V CA 1.220 63.532 62.300 0.020 0.000 1.124 51 V CB 1.851 33.688 31.823 0.025 0.000 0.987 51 V HN 0.585 nan 8.190 nan 0.000 0.487 52 S N 4.915 120.634 115.700 0.032 0.000 2.783 52 S HA 0.351 4.821 4.470 0.000 0.000 0.205 52 S C 0.967 175.567 174.600 -0.001 0.000 0.910 52 S CA 0.104 58.308 58.200 0.007 0.000 0.861 52 S CB 0.009 63.212 63.200 0.006 0.000 0.830 52 S HN 0.832 nan 8.310 nan 0.000 0.630 53 R N -0.046 120.458 120.500 0.007 0.000 2.873 53 R HA 0.697 5.037 4.340 0.000 0.000 0.264 53 R C -1.616 174.740 176.300 0.093 0.000 1.026 53 R CA -0.646 55.441 56.100 -0.021 0.000 1.002 53 R CB 1.606 31.799 30.300 -0.179 0.000 1.174 53 R HN 0.509 nan 8.270 nan 0.000 0.488 54 I N 3.172 123.799 120.570 0.095 0.000 2.603 54 I HA 0.225 4.395 4.170 0.000 0.000 0.276 54 I C -1.339 174.866 176.117 0.147 0.000 1.133 54 I CA -0.721 60.670 61.300 0.151 0.000 1.070 54 I CB 1.366 39.426 38.000 0.100 0.000 1.215 54 I HN 0.299 nan 8.210 nan 0.000 0.487 55 V N 7.298 127.331 119.914 0.198 0.000 2.924 55 V HA 0.313 4.433 4.120 0.000 0.000 0.305 55 V C 0.360 176.553 176.094 0.164 0.000 1.073 55 V CA -0.012 62.403 62.300 0.192 0.000 1.098 55 V CB 1.466 33.429 31.823 0.233 0.000 1.000 55 V HN 0.502 nan 8.190 nan 0.000 0.484 56 I N 3.012 123.692 120.570 0.185 0.000 2.493 56 I HA 0.363 4.533 4.170 0.000 0.000 0.279 56 I C -0.250 175.964 176.117 0.162 0.000 1.045 56 I CA -0.249 61.127 61.300 0.126 0.000 1.106 56 I CB 1.302 39.351 38.000 0.081 0.000 1.216 56 I HN 0.647 nan 8.210 nan 0.000 0.459 57 E N 6.220 126.488 120.200 0.112 0.000 2.197 57 E HA 0.447 4.797 4.350 0.000 0.000 0.281 57 E C -0.534 176.069 176.600 0.005 0.000 0.995 57 E CA -0.770 55.714 56.400 0.140 0.000 0.808 57 E CB 1.662 31.441 29.700 0.130 0.000 1.093 57 E HN 0.418 nan 8.360 nan 0.000 0.394 58 R N 3.878 124.367 120.500 -0.018 0.000 2.505 58 R HA 0.221 4.561 4.340 0.000 0.000 0.284 58 R C -1.989 174.324 176.300 0.021 0.000 1.324 58 R CA -1.340 54.686 56.100 -0.123 0.000 1.432 58 R CB 0.610 30.648 30.300 -0.438 0.000 1.107 58 R HN 0.445 nan 8.270 nan 0.000 0.587 59 P HA -0.003 nan 4.420 nan 0.000 0.330 59 P C -0.225 177.099 177.300 0.040 0.000 1.434 59 P CA -0.193 62.941 63.100 0.057 0.000 0.873 59 P CB 0.357 32.082 31.700 0.041 0.000 2.146 60 A N 0.146 122.984 122.820 0.030 0.000 2.797 60 A HA 0.157 4.477 4.320 0.000 0.000 0.296 60 A C 0.498 178.084 177.584 0.003 0.000 1.580 60 A CA -0.119 51.932 52.037 0.023 0.000 1.277 60 A CB -1.190 17.822 19.000 0.020 0.000 1.101 60 A HN 0.397 nan 8.150 nan 0.000 0.562 61 K N -0.124 120.271 120.400 -0.008 0.000 3.160 61 K HA -0.152 4.168 4.320 0.000 0.000 0.280 61 K C 0.040 176.616 176.600 -0.039 0.000 1.154 61 K CA 1.397 57.667 56.287 -0.028 0.000 0.822 61 K CB -2.447 30.041 32.500 -0.019 0.000 1.239 61 K HN 0.976 nan 8.250 nan 0.000 0.489 62 S N -0.356 115.320 115.700 -0.040 0.000 2.671 62 S HA 0.873 5.343 4.470 0.000 0.000 0.299 62 S C 0.078 174.640 174.600 -0.063 0.000 1.116 62 S CA -1.132 57.042 58.200 -0.043 0.000 0.912 62 S CB 2.454 65.641 63.200 -0.023 0.000 1.130 62 S HN 0.208 nan 8.310 nan 0.000 0.501 63 I N 0.993 121.528 120.570 -0.060 0.000 2.497 63 I HA 0.452 4.622 4.170 0.000 0.000 0.284 63 I C 0.767 176.864 176.117 -0.035 0.000 1.060 63 I CA -0.805 60.453 61.300 -0.069 0.000 1.071 63 I CB 1.898 39.840 38.000 -0.096 0.000 1.216 63 I HN 0.493 nan 8.210 nan 0.000 0.442 64 R N 3.874 124.368 120.500 -0.010 0.000 2.070 64 R HA -0.027 4.313 4.340 0.000 0.000 0.233 64 R C 1.013 177.316 176.300 0.006 0.000 1.137 64 R CA 1.741 57.846 56.100 0.008 0.000 0.945 64 R CB -0.169 30.153 30.300 0.037 0.000 0.845 64 R HN 0.604 nan 8.270 nan 0.000 0.430 65 V N 0.498 120.422 119.914 0.016 0.000 5.487 65 V HA -0.277 3.843 4.120 0.000 0.000 0.302 65 V C -0.248 175.863 176.094 0.028 0.000 0.511 65 V CA 1.250 63.562 62.300 0.021 0.000 0.684 65 V CB -3.046 28.774 31.823 -0.005 0.000 0.458 65 V HN 0.416 nan 8.190 nan 0.000 1.195 66 T N 2.672 117.252 114.554 0.043 0.000 2.902 66 T HA 0.470 4.820 4.350 0.000 0.000 0.301 66 T C 0.212 174.926 174.700 0.023 0.000 1.012 66 T CA 0.394 62.495 62.100 0.001 0.000 1.151 66 T CB 0.738 69.613 68.868 0.011 0.000 0.946 66 T HN 0.480 nan 8.240 nan 0.000 0.542 67 I N 2.989 123.518 120.570 -0.067 0.000 2.530 67 I HA 0.332 4.502 4.170 0.000 0.000 0.297 67 I C 0.298 176.335 176.117 -0.133 0.000 1.011 67 I CA -0.945 60.361 61.300 0.011 0.000 1.107 67 I CB 1.600 39.609 38.000 0.014 0.000 1.285 67 I HN 0.643 nan 8.210 nan 0.000 0.436 68 H N 3.449 122.528 119.070 0.014 0.000 2.418 68 H HA 0.215 4.771 4.556 0.000 0.000 0.238 68 H C -0.313 175.017 175.328 0.003 0.000 1.403 68 H CA -0.294 55.760 56.048 0.010 0.000 1.419 68 H CB 1.292 31.062 29.762 0.013 0.000 1.463 68 H HN 0.533 nan 8.280 nan 0.000 0.515 69 T N -0.114 114.483 114.554 0.073 0.000 2.934 69 T HA 0.423 4.773 4.350 0.000 0.000 0.283 69 T C 1.318 176.036 174.700 0.030 0.000 1.005 69 T CA 0.049 62.175 62.100 0.043 0.000 1.041 69 T CB 1.460 70.341 68.868 0.020 0.000 1.042 69 T HN 0.544 nan 8.240 nan 0.000 0.505 70 A N 3.484 126.315 122.820 0.019 0.000 1.872 70 A HA 0.180 4.500 4.320 0.000 0.000 0.214 70 A C 1.717 179.304 177.584 0.005 0.000 1.187 70 A CA 0.756 52.800 52.037 0.011 0.000 0.614 70 A CB -0.210 18.792 19.000 0.004 0.000 0.826 70 A HN 0.745 nan 8.150 nan 0.000 0.442 71 R N 0.670 121.172 120.500 0.002 0.000 2.666 71 R HA 0.204 4.544 4.340 0.000 0.000 0.275 71 R C -2.036 174.263 176.300 -0.002 0.000 1.266 71 R CA -1.699 54.400 56.100 -0.001 0.000 1.401 71 R CB 0.782 31.080 30.300 -0.003 0.000 1.145 71 R HN 0.285 nan 8.270 nan 0.000 0.581 72 P HA -0.088 nan 4.420 nan 0.000 0.217 72 P C 1.215 178.510 177.300 -0.008 0.000 1.151 72 P CA 1.279 64.374 63.100 -0.007 0.000 0.828 72 P CB 0.195 31.889 31.700 -0.011 0.000 0.788 73 G N 0.601 109.397 108.800 -0.007 0.000 2.503 73 G HA2 -0.277 3.683 3.960 0.000 0.000 0.221 73 G HA3 -0.277 3.683 3.960 0.000 0.000 0.221 73 G C 1.502 176.398 174.900 -0.006 0.000 1.131 73 G CA 0.705 45.801 45.100 -0.007 0.000 0.756 73 G HN 0.281 nan 8.290 nan 0.000 0.572 74 I N 0.688 121.255 120.570 -0.006 0.000 2.716 74 I HA 0.040 4.210 4.170 0.000 0.000 0.259 74 I C 2.314 178.428 176.117 -0.006 0.000 1.172 74 I CA 0.364 61.661 61.300 -0.006 0.000 1.478 74 I CB 0.247 38.244 38.000 -0.006 0.000 1.104 74 I HN 0.011 nan 8.210 nan 0.000 0.439 75 V N 1.399 121.309 119.914 -0.006 0.000 3.444 75 V HA -0.115 4.005 4.120 0.000 0.000 0.271 75 V C 1.924 178.014 176.094 -0.007 0.000 1.188 75 V CA 0.789 63.086 62.300 -0.005 0.000 1.168 75 V CB -1.004 30.816 31.823 -0.006 0.000 0.810 75 V HN 0.267 nan 8.190 nan 0.000 0.500 76 I N -0.210 120.355 120.570 -0.008 0.000 3.649 76 I HA 0.582 4.752 4.170 0.000 0.000 0.234 76 I C 1.276 177.388 176.117 -0.007 0.000 1.053 76 I CA 1.483 62.778 61.300 -0.008 0.000 1.538 76 I CB -1.267 36.727 38.000 -0.009 0.000 1.445 76 I HN 0.388 nan 8.210 nan 0.000 0.464 77 G N 1.693 110.489 108.800 -0.006 0.000 2.466 77 G HA2 -0.152 3.808 3.960 0.000 0.000 0.316 77 G HA3 -0.152 3.808 3.960 0.000 0.000 0.316 77 G C -0.506 174.390 174.900 -0.006 0.000 1.270 77 G CA -0.323 44.773 45.100 -0.006 0.000 0.982 77 G HN 0.570 nan 8.290 nan 0.000 0.506 78 K N 0.486 120.883 120.400 -0.005 0.000 2.319 78 K HA 0.417 4.737 4.320 0.000 0.000 0.277 78 K C 0.780 177.377 176.600 -0.006 0.000 1.111 78 K CA 0.739 57.023 56.287 -0.005 0.000 1.093 78 K CB -0.077 32.420 32.500 -0.005 0.000 0.910 78 K HN 0.875 nan 8.250 nan 0.000 0.452 79 K N 1.221 121.618 120.400 -0.006 0.000 3.495 79 K HA -0.259 4.061 4.320 0.000 0.000 0.315 79 K C 0.529 177.124 176.600 -0.007 0.000 1.301 79 K CA 1.182 57.465 56.287 -0.006 0.000 0.985 79 K CB -1.633 30.864 32.500 -0.006 0.000 1.244 79 K HN 1.118 nan 8.250 nan 0.000 0.433 80 G N 0.685 109.481 108.800 -0.007 0.000 2.398 80 G HA2 -0.049 3.911 3.960 0.000 0.000 0.221 80 G HA3 -0.049 3.911 3.960 0.000 0.000 0.221 80 G C 0.115 175.010 174.900 -0.008 0.000 1.112 80 G CA 0.293 45.388 45.100 -0.008 0.000 0.823 80 G HN 0.187 nan 8.290 nan 0.000 0.487 81 E N 0.713 120.909 120.200 -0.007 0.000 1.992 81 E HA -0.120 4.230 4.350 0.000 0.000 0.202 81 E C 1.918 178.515 176.600 -0.006 0.000 1.007 81 E CA 1.913 58.309 56.400 -0.006 0.000 0.857 81 E CB -0.087 29.610 29.700 -0.005 0.000 0.796 81 E HN 0.282 nan 8.360 nan 0.000 0.486 82 D N 0.028 120.425 120.400 -0.005 0.000 2.228 82 D HA -0.147 4.493 4.640 0.000 0.000 0.203 82 D C 2.088 178.384 176.300 -0.007 0.000 0.988 82 D CA 1.140 55.138 54.000 -0.003 0.000 0.864 82 D CB -0.223 40.575 40.800 -0.002 0.000 0.928 82 D HN 0.115 nan 8.370 nan 0.000 0.469 83 V N 1.748 121.657 119.914 -0.009 0.000 2.220 83 V HA -0.266 3.854 4.120 0.000 0.000 0.250 83 V C 2.457 178.542 176.094 -0.014 0.000 1.053 83 V CA 1.889 64.181 62.300 -0.012 0.000 1.019 83 V CB -0.399 31.417 31.823 -0.012 0.000 0.646 83 V HN 0.137 nan 8.190 nan 0.000 0.455 84 E N -0.507 119.685 120.200 -0.013 0.000 2.208 84 E HA -0.158 4.192 4.350 0.000 0.000 0.193 84 E C 2.099 178.689 176.600 -0.017 0.000 0.988 84 E CA 0.906 57.296 56.400 -0.016 0.000 0.828 84 E CB -0.187 29.504 29.700 -0.014 0.000 0.763 84 E HN 0.609 nan 8.360 nan 0.000 0.478 85 K N 0.942 121.335 120.400 -0.012 0.000 1.963 85 K HA -0.127 4.193 4.320 0.000 0.000 0.216 85 K C 2.314 178.906 176.600 -0.012 0.000 1.045 85 K CA 1.185 57.466 56.287 -0.010 0.000 0.954 85 K CB -0.258 32.240 32.500 -0.002 0.000 0.732 85 K HN 0.007 nan 8.250 nan 0.000 0.442 86 L N 1.246 122.465 121.223 -0.007 0.000 2.013 86 L HA -0.251 4.089 4.340 0.000 0.000 0.212 86 L C 2.936 179.789 176.870 -0.028 0.000 1.073 86 L CA 1.569 56.405 54.840 -0.007 0.000 0.753 86 L CB -0.884 41.175 42.059 0.001 0.000 0.890 86 L HN 0.391 nan 8.230 nan 0.000 0.432 87 R N 1.227 121.711 120.500 -0.028 0.000 2.096 87 R HA -0.235 4.105 4.340 0.000 0.000 0.240 87 R C 2.233 178.503 176.300 -0.050 0.000 1.139 87 R CA 1.966 58.044 56.100 -0.037 0.000 0.952 87 R CB -0.503 29.779 30.300 -0.029 0.000 0.854 87 R HN 0.274 nan 8.270 nan 0.000 0.436 88 K N 0.776 121.148 120.400 -0.046 0.000 2.032 88 K HA -0.114 4.206 4.320 0.000 0.000 0.209 88 K C 2.166 178.716 176.600 -0.082 0.000 1.048 88 K CA 1.935 58.189 56.287 -0.055 0.000 0.927 88 K CB -0.466 32.008 32.500 -0.043 0.000 0.712 88 K HN 0.178 nan 8.250 nan 0.000 0.441 89 V N 1.338 121.194 119.914 -0.096 0.000 2.220 89 V HA -0.307 3.813 4.120 0.000 0.000 0.250 89 V C 2.690 178.662 176.094 -0.204 0.000 1.056 89 V CA 2.183 64.382 62.300 -0.169 0.000 1.016 89 V CB -1.005 30.705 31.823 -0.187 0.000 0.639 89 V HN 0.079 nan 8.190 nan 0.000 0.446 90 V N 0.811 120.628 119.914 -0.162 0.000 2.231 90 V HA -0.365 3.755 4.120 0.000 0.000 0.250 90 V C 2.845 178.860 176.094 -0.132 0.000 1.058 90 V CA 2.575 64.787 62.300 -0.148 0.000 1.022 90 V CB -1.591 30.174 31.823 -0.097 0.000 0.640 90 V HN 0.609 nan 8.190 nan 0.000 0.445 91 A N -0.548 122.210 122.820 -0.104 0.000 1.986 91 A HA -0.340 3.980 4.320 0.000 0.000 0.220 91 A C 2.201 179.728 177.584 -0.096 0.000 1.171 91 A CA 2.256 54.240 52.037 -0.089 0.000 0.640 91 A CB -0.626 18.332 19.000 -0.069 0.000 0.811 91 A HN 0.677 nan 8.150 nan 0.000 0.451 92 D N -0.319 120.013 120.400 -0.113 0.000 2.162 92 D HA -0.039 4.601 4.640 0.000 0.000 0.205 92 D C 1.880 178.100 176.300 -0.133 0.000 0.964 92 D CA 0.984 54.917 54.000 -0.113 0.000 0.847 92 D CB -0.093 40.637 40.800 -0.117 0.000 0.988 92 D HN 0.477 nan 8.370 nan 0.000 0.480 93 I N 0.964 121.422 120.570 -0.187 0.000 2.361 93 I HA -0.194 3.976 4.170 0.000 0.000 0.251 93 I C 2.247 178.283 176.117 -0.134 0.000 1.133 93 I CA 1.110 62.291 61.300 -0.199 0.000 1.413 93 I CB -0.041 37.780 38.000 -0.299 0.000 1.073 93 I HN -0.000 nan 8.210 nan 0.000 0.424 94 A N -0.463 122.281 122.820 -0.126 0.000 2.348 94 A HA 0.455 4.775 4.320 0.000 0.000 0.224 94 A C 1.790 179.317 177.584 -0.094 0.000 1.227 94 A CA 0.682 52.652 52.037 -0.112 0.000 0.885 94 A CB -0.082 18.842 19.000 -0.127 0.000 0.933 94 A HN 0.490 nan 8.150 nan 0.000 0.506 95 G N -0.408 108.340 108.800 -0.086 0.000 4.655 95 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 95 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 95 G C 0.886 175.748 174.900 -0.063 0.000 1.403 95 G CA 0.833 45.892 45.100 -0.068 0.000 0.931 95 G HN 1.808 nan 8.290 nan 0.000 0.654 96 V N 1.198 121.072 119.914 -0.066 0.000 3.287 96 V HA 0.552 4.672 4.120 0.000 0.000 0.306 96 V C -1.427 174.631 176.094 -0.060 0.000 1.103 96 V CA -0.739 61.526 62.300 -0.058 0.000 1.159 96 V CB 0.596 32.382 31.823 -0.062 0.000 1.036 96 V HN 0.671 nan 8.190 nan 0.000 0.487 97 P HA 0.350 nan 4.420 nan 0.000 0.267 97 P C -0.471 176.798 177.300 -0.051 0.000 1.205 97 P CA 0.321 63.393 63.100 -0.045 0.000 0.765 97 P CB 0.936 32.616 31.700 -0.034 0.000 0.828 98 A N 3.694 126.481 122.820 -0.054 0.000 2.350 98 A HA 0.655 4.975 4.320 0.000 0.000 0.318 98 A C -0.215 177.344 177.584 -0.042 0.000 1.132 98 A CA -0.394 51.610 52.037 -0.055 0.000 0.811 98 A CB 1.285 20.243 19.000 -0.069 0.000 1.313 98 A HN 0.470 nan 8.150 nan 0.000 0.454 99 Q N -0.762 119.017 119.800 -0.036 0.000 3.304 99 Q HA 0.859 5.200 4.340 0.000 0.000 0.269 99 Q C -0.913 175.072 176.000 -0.026 0.000 1.025 99 Q CA -0.490 55.296 55.803 -0.027 0.000 0.836 99 Q CB 1.782 30.508 28.738 -0.019 0.000 1.831 99 Q HN 0.884 nan 8.270 nan 0.000 0.455 100 I N 0.257 120.814 120.570 -0.021 0.000 2.718 100 I HA 0.295 4.465 4.170 0.000 0.000 0.285 100 I C -2.283 173.820 176.117 -0.023 0.000 1.680 100 I CA -0.395 60.893 61.300 -0.020 0.000 1.068 100 I CB 1.106 39.094 38.000 -0.020 0.000 1.544 100 I HN 0.602 nan 8.210 nan 0.000 0.443 101 N N 7.012 125.694 118.700 -0.031 0.000 2.312 101 N HA 0.704 5.444 4.740 0.000 0.000 0.296 101 N C -1.357 174.110 175.510 -0.073 0.000 1.193 101 N CA -0.516 52.505 53.050 -0.047 0.000 0.773 101 N CB 2.436 40.892 38.487 -0.050 0.000 1.435 101 N HN 0.361 nan 8.380 nan 0.000 0.484 102 I N 0.598 121.120 120.570 -0.080 0.000 2.603 102 I HA 0.664 4.834 4.170 0.000 0.000 0.300 102 I C -0.171 175.865 176.117 -0.133 0.000 1.017 102 I CA -0.743 60.500 61.300 -0.095 0.000 1.098 102 I CB 1.800 39.768 38.000 -0.053 0.000 1.279 102 I HN 0.634 nan 8.210 nan 0.000 0.437 103 A N 4.016 126.735 122.820 -0.167 0.000 2.371 103 A HA 0.638 4.958 4.320 0.000 0.000 0.311 103 A C -0.191 177.364 177.584 -0.049 0.000 1.068 103 A CA -0.561 51.382 52.037 -0.157 0.000 0.744 103 A CB 1.073 19.855 19.000 -0.365 0.000 1.239 103 A HN 0.738 nan 8.150 nan 0.000 0.435 104 E N 0.094 120.283 120.200 -0.019 0.000 3.473 104 E HA 0.402 4.752 4.350 0.000 0.000 0.309 104 E C -0.623 175.994 176.600 0.028 0.000 1.502 104 E CA 0.431 56.833 56.400 0.003 0.000 1.525 104 E CB 0.503 30.204 29.700 0.003 0.000 1.183 104 E HN 0.974 nan 8.360 nan 0.000 0.757 105 V N -0.094 119.834 119.914 0.024 0.000 2.610 105 V HA 0.321 4.441 4.120 0.000 0.000 0.288 105 V C -0.698 175.406 176.094 0.017 0.000 1.055 105 V CA -1.047 61.270 62.300 0.029 0.000 0.902 105 V CB 1.070 32.908 31.823 0.025 0.000 1.030 105 V HN 0.694 nan 8.190 nan 0.000 0.448 106 R N 3.242 123.752 120.500 0.017 0.000 2.606 106 R HA 0.409 4.749 4.340 0.000 0.000 0.276 106 R C -0.291 176.010 176.300 0.002 0.000 1.416 106 R CA -0.306 55.798 56.100 0.007 0.000 1.064 106 R CB -0.429 29.874 30.300 0.006 0.000 1.117 106 R HN 0.822 nan 8.270 nan 0.000 0.543 107 K N 1.490 121.891 120.400 0.001 0.000 6.536 107 K HA -0.111 4.209 4.320 0.000 0.000 0.703 107 K C -2.006 174.592 176.600 -0.003 0.000 1.892 107 K CA 0.267 56.552 56.287 -0.003 0.000 1.651 107 K CB -0.429 32.067 32.500 -0.006 0.000 1.852 107 K HN 0.412 nan 8.250 nan 0.000 0.324 108 P HA -0.203 nan 4.420 nan 0.000 0.218 108 P C 0.436 177.730 177.300 -0.010 0.000 1.149 108 P CA 1.368 64.465 63.100 -0.005 0.000 0.817 108 P CB 0.226 31.923 31.700 -0.005 0.000 0.785 109 E N -0.383 119.812 120.200 -0.009 0.000 2.463 109 E HA -0.030 4.321 4.350 0.000 0.000 0.201 109 E C 0.916 177.508 176.600 -0.012 0.000 1.045 109 E CA 0.467 56.861 56.400 -0.010 0.000 0.872 109 E CB -0.462 29.234 29.700 -0.007 0.000 0.797 109 E HN 0.327 nan 8.360 nan 0.000 0.538 110 L N 1.079 122.295 121.223 -0.013 0.000 2.999 110 L HA 0.329 4.669 4.340 0.000 0.000 0.263 110 L C -0.730 176.130 176.870 -0.017 0.000 1.320 110 L CA -0.435 54.396 54.840 -0.015 0.000 0.913 110 L CB 0.513 42.562 42.059 -0.017 0.000 1.296 110 L HN -0.039 nan 8.230 nan 0.000 0.546 111 D N -0.827 119.560 120.400 -0.021 0.000 2.927 111 D HA 0.522 5.162 4.640 0.000 0.000 0.219 111 D C 0.535 176.807 176.300 -0.046 0.000 1.248 111 D CA -0.101 53.882 54.000 -0.029 0.000 0.861 111 D CB 1.815 42.600 40.800 -0.026 0.000 1.677 111 D HN 0.074 nan 8.370 nan 0.000 0.511 112 A N 3.626 126.410 122.820 -0.061 0.000 1.848 112 A HA -0.117 4.203 4.320 0.000 0.000 0.211 112 A C 1.837 179.348 177.584 -0.121 0.000 1.225 112 A CA 2.128 54.099 52.037 -0.109 0.000 0.637 112 A CB -0.833 18.083 19.000 -0.141 0.000 0.867 112 A HN 0.700 nan 8.150 nan 0.000 0.463 113 K N -0.344 119.981 120.400 -0.125 0.000 2.081 113 K HA -0.245 4.075 4.320 0.000 0.000 0.222 113 K C 1.801 178.352 176.600 -0.082 0.000 1.055 113 K CA 2.425 58.646 56.287 -0.110 0.000 0.954 113 K CB -0.916 31.535 32.500 -0.081 0.000 0.732 113 K HN 0.485 nan 8.250 nan 0.000 0.458 114 L N -0.380 120.808 121.223 -0.059 0.000 1.951 114 L HA -0.275 4.065 4.340 0.000 0.000 0.222 114 L C 2.380 179.222 176.870 -0.047 0.000 1.078 114 L CA 1.949 56.764 54.840 -0.042 0.000 0.778 114 L CB -0.878 41.164 42.059 -0.028 0.000 0.893 114 L HN 0.114 nan 8.230 nan 0.000 0.436 115 V N -0.030 119.856 119.914 -0.047 0.000 2.380 115 V HA -0.348 3.772 4.120 0.000 0.000 0.251 115 V C 2.623 178.684 176.094 -0.055 0.000 1.063 115 V CA 1.854 64.128 62.300 -0.043 0.000 1.055 115 V CB -1.060 30.739 31.823 -0.040 0.000 0.657 115 V HN 0.543 nan 8.190 nan 0.000 0.455 116 A N 0.131 122.901 122.820 -0.084 0.000 1.821 116 A HA -0.261 4.059 4.320 0.000 0.000 0.215 116 A C 2.014 179.552 177.584 -0.077 0.000 1.216 116 A CA 1.979 53.955 52.037 -0.103 0.000 0.615 116 A CB -1.042 17.860 19.000 -0.163 0.000 0.862 116 A HN 0.474 nan 8.150 nan 0.000 0.450 117 D N -0.618 119.734 120.400 -0.080 0.000 2.280 117 D HA -0.121 4.519 4.640 0.000 0.000 0.206 117 D C 2.135 178.403 176.300 -0.052 0.000 0.988 117 D CA 1.432 55.391 54.000 -0.068 0.000 0.886 117 D CB -0.170 40.592 40.800 -0.064 0.000 0.914 117 D HN 0.392 nan 8.370 nan 0.000 0.473 118 S N -0.690 114.984 115.700 -0.044 0.000 2.348 118 S HA -0.077 4.393 4.470 0.000 0.000 0.219 118 S C 1.941 176.527 174.600 -0.022 0.000 1.033 118 S CA 0.145 58.326 58.200 -0.031 0.000 0.974 118 S CB -0.224 62.961 63.200 -0.026 0.000 0.868 118 S HN 0.111 nan 8.310 nan 0.000 0.459 119 I N 2.206 122.764 120.570 -0.020 0.000 2.185 119 I HA -0.222 3.948 4.170 0.000 0.000 0.246 119 I C 2.623 178.744 176.117 0.006 0.000 1.088 119 I CA 2.285 63.584 61.300 -0.003 0.000 1.347 119 I CB -0.774 37.227 38.000 0.001 0.000 1.041 119 I HN 0.605 nan 8.210 nan 0.000 0.415 120 T N -2.836 111.713 114.554 -0.008 0.000 2.746 120 T HA -0.162 4.188 4.350 0.000 0.000 0.267 120 T C 2.038 176.729 174.700 -0.014 0.000 1.039 120 T CA 1.550 63.645 62.100 -0.007 0.000 1.142 120 T CB -0.998 67.849 68.868 -0.035 0.000 0.866 120 T HN 0.321 nan 8.240 nan 0.000 0.444 121 S N 2.117 117.801 115.700 -0.026 0.000 2.380 121 S HA -0.241 4.229 4.470 0.000 0.000 0.229 121 S C 2.260 176.854 174.600 -0.010 0.000 1.043 121 S CA 1.596 59.781 58.200 -0.026 0.000 1.038 121 S CB -0.554 62.630 63.200 -0.027 0.000 0.872 121 S HN 0.643 nan 8.310 nan 0.000 0.456 122 Q N 0.691 120.492 119.800 0.001 0.000 2.050 122 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 122 Q C 2.314 178.331 176.000 0.029 0.000 0.980 122 Q CA 1.196 57.007 55.803 0.014 0.000 0.840 122 Q CB -0.561 28.187 28.738 0.017 0.000 0.898 122 Q HN 0.518 nan 8.270 nan 0.000 0.424 123 L N 0.732 121.980 121.223 0.042 0.000 1.971 123 L HA -0.251 4.089 4.340 0.000 0.000 0.215 123 L C 2.239 179.128 176.870 0.032 0.000 1.072 123 L CA 1.631 56.511 54.840 0.068 0.000 0.758 123 L CB -0.750 41.357 42.059 0.079 0.000 0.889 123 L HN 0.225 nan 8.230 nan 0.000 0.433 124 E N -0.156 120.041 120.200 -0.005 0.000 2.209 124 E HA -0.225 4.125 4.350 0.000 0.000 0.196 124 E C 2.136 178.726 176.600 -0.016 0.000 0.993 124 E CA 0.690 57.070 56.400 -0.033 0.000 0.819 124 E CB -0.129 29.544 29.700 -0.045 0.000 0.745 124 E HN 0.290 nan 8.360 nan 0.000 0.477 125 R N 0.842 121.341 120.500 -0.001 0.000 2.328 125 R HA -0.020 4.320 4.340 0.000 0.000 0.206 125 R C -0.428 175.883 176.300 0.019 0.000 0.990 125 R CA 0.067 56.169 56.100 0.004 0.000 1.085 125 R CB 0.026 30.328 30.300 0.004 0.000 0.998 125 R HN -0.054 nan 8.270 nan 0.000 0.484 126 R N -0.482 120.036 120.500 0.030 0.000 3.144 126 R HA -0.121 4.219 4.340 0.000 0.000 0.255 126 R C -0.579 175.758 176.300 0.061 0.000 0.949 126 R CA 0.995 57.127 56.100 0.053 0.000 0.649 126 R CB -2.724 27.602 30.300 0.043 0.000 1.229 126 R HN 0.280 nan 8.270 nan 0.000 0.440 127 V N -2.412 117.546 119.914 0.073 0.000 3.046 127 V HA 0.733 4.853 4.120 0.000 0.000 0.316 127 V C 0.865 177.020 176.094 0.102 0.000 1.104 127 V CA -1.549 60.791 62.300 0.067 0.000 1.006 127 V CB 2.077 33.926 31.823 0.043 0.000 1.058 127 V HN 0.149 nan 8.190 nan 0.000 0.440 128 M N 3.693 123.339 119.600 0.076 0.000 2.474 128 M HA 0.201 4.681 4.480 0.000 0.000 0.352 128 M C 0.640 176.981 176.300 0.069 0.000 1.690 128 M CA 0.185 55.542 55.300 0.094 0.000 1.112 128 M CB -0.646 31.960 32.600 0.010 0.000 2.062 128 M HN 0.825 nan 8.290 nan 0.000 0.461 129 F N 1.989 121.969 119.950 0.049 0.000 2.147 129 F HA -0.257 4.270 4.527 0.000 0.000 0.301 129 F C 2.001 177.830 175.800 0.048 0.000 1.084 129 F CA 1.645 59.681 58.000 0.060 0.000 1.268 129 F CB -0.531 38.514 39.000 0.075 0.000 1.009 129 F HN 0.494 nan 8.300 nan 0.000 0.486 130 R N 0.489 120.187 120.500 -1.336 0.000 2.093 130 R HA 0.024 4.364 4.340 0.000 0.000 0.224 130 R C 2.261 178.306 176.300 -0.424 0.000 1.101 130 R CA 1.077 56.542 56.100 -1.057 0.000 0.979 130 R CB -0.652 28.993 30.300 -1.092 0.000 0.877 130 R HN 0.222 nan 8.270 nan 0.000 0.441 131 R N 0.338 120.671 120.500 -0.277 0.000 2.115 131 R HA -0.137 4.203 4.340 0.000 0.000 0.239 131 R C 2.039 178.288 176.300 -0.084 0.000 1.133 131 R CA 2.344 58.363 56.100 -0.134 0.000 0.935 131 R CB -1.070 29.188 30.300 -0.070 0.000 0.853 131 R HN 0.340 nan 8.270 nan 0.000 0.433 132 A N 0.020 122.804 122.820 -0.060 0.000 1.884 132 A HA -0.295 4.026 4.320 0.000 0.000 0.219 132 A C 2.309 179.893 177.584 -0.000 0.000 1.197 132 A CA 2.190 54.217 52.037 -0.017 0.000 0.637 132 A CB -0.668 18.336 19.000 0.005 0.000 0.827 132 A HN 0.435 nan 8.150 nan 0.000 0.450 133 M N -0.992 118.600 119.600 -0.013 0.000 2.163 133 M HA -0.267 4.213 4.480 0.000 0.000 0.258 133 M C 2.399 178.790 176.300 0.152 0.000 1.071 133 M CA 2.528 57.865 55.300 0.062 0.000 1.093 133 M CB -0.349 32.276 32.600 0.042 0.000 1.285 133 M HN 0.514 nan 8.290 nan 0.000 0.420 134 K N -0.217 120.263 120.400 0.134 0.000 2.063 134 K HA -0.243 4.077 4.320 0.000 0.000 0.208 134 K C 2.005 178.692 176.600 0.145 0.000 1.048 134 K CA 1.680 58.134 56.287 0.278 0.000 0.928 134 K CB -0.079 32.476 32.500 0.091 0.000 0.713 134 K HN 0.113 nan 8.250 nan 0.000 0.442 135 R N 0.426 120.962 120.500 0.061 0.000 2.103 135 R HA -0.177 4.163 4.340 0.000 0.000 0.234 135 R C 2.204 178.523 176.300 0.032 0.000 1.132 135 R CA 2.098 58.219 56.100 0.034 0.000 0.925 135 R CB -0.751 29.557 30.300 0.013 0.000 0.842 135 R HN 0.323 nan 8.270 nan 0.000 0.430 136 A N -0.252 122.584 122.820 0.028 0.000 1.903 136 A HA -0.217 4.103 4.320 0.000 0.000 0.219 136 A C 2.345 179.933 177.584 0.007 0.000 1.191 136 A CA 2.232 54.277 52.037 0.013 0.000 0.638 136 A CB -0.996 18.011 19.000 0.011 0.000 0.823 136 A HN 0.246 nan 8.150 nan 0.000 0.451 137 V N -0.565 119.356 119.914 0.012 0.000 2.237 137 V HA -0.309 3.811 4.120 0.000 0.000 0.245 137 V C 2.716 178.797 176.094 -0.022 0.000 1.046 137 V CA 2.300 64.579 62.300 -0.036 0.000 1.007 137 V CB -0.998 30.753 31.823 -0.121 0.000 0.638 137 V HN 0.541 nan 8.190 nan 0.000 0.445 138 Q N 0.696 120.503 119.800 0.013 0.000 1.998 138 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 138 Q C 2.058 178.061 176.000 0.004 0.000 1.002 138 Q CA 2.380 58.192 55.803 0.014 0.000 0.858 138 Q CB -1.008 27.751 28.738 0.035 0.000 0.932 138 Q HN 0.759 nan 8.270 nan 0.000 0.416 139 N N -0.483 118.220 118.700 0.006 0.000 2.137 139 N HA -0.200 4.540 4.740 0.000 0.000 0.190 139 N C 1.542 177.049 175.510 -0.005 0.000 1.017 139 N CA 0.871 53.921 53.050 0.001 0.000 0.859 139 N CB -0.142 38.346 38.487 0.001 0.000 1.002 139 N HN 0.290 nan 8.380 nan 0.000 0.428 140 A N 1.076 123.891 122.820 -0.008 0.000 1.840 140 A HA -0.080 4.240 4.320 0.000 0.000 0.214 140 A C 2.109 179.685 177.584 -0.013 0.000 1.198 140 A CA 1.097 53.127 52.037 -0.011 0.000 0.608 140 A CB -0.509 18.484 19.000 -0.012 0.000 0.839 140 A HN 0.133 nan 8.150 nan 0.000 0.443 141 M N -0.362 119.228 119.600 -0.017 0.000 2.346 141 M HA -0.086 4.394 4.480 0.000 0.000 0.263 141 M C 1.927 178.221 176.300 -0.011 0.000 1.064 141 M CA 1.355 56.645 55.300 -0.017 0.000 1.083 141 M CB -0.559 32.023 32.600 -0.030 0.000 1.399 141 M HN 0.512 nan 8.290 nan 0.000 0.435 142 R N -0.927 119.568 120.500 -0.008 0.000 2.052 142 R HA 0.015 4.355 4.340 0.000 0.000 0.224 142 R C 1.563 177.859 176.300 -0.007 0.000 1.149 142 R CA 0.747 56.844 56.100 -0.005 0.000 0.962 142 R CB -0.226 30.073 30.300 -0.002 0.000 0.856 142 R HN 0.256 nan 8.270 nan 0.000 0.433 143 L N 0.771 121.989 121.223 -0.008 0.000 2.642 143 L HA 0.025 4.365 4.340 0.000 0.000 0.236 143 L C 1.093 177.955 176.870 -0.014 0.000 1.169 143 L CA 1.718 56.552 54.840 -0.010 0.000 0.851 143 L CB -0.931 41.122 42.059 -0.009 0.000 0.968 143 L HN 0.664 nan 8.230 nan 0.000 0.453 144 G N -2.109 106.681 108.800 -0.016 0.000 2.247 144 G HA2 0.350 4.310 3.960 0.000 0.000 0.229 144 G HA3 0.350 4.310 3.960 0.000 0.000 0.229 144 G C -0.588 174.296 174.900 -0.026 0.000 1.345 144 G CA -0.227 44.859 45.100 -0.023 0.000 1.100 144 G HN 0.750 nan 8.290 nan 0.000 0.473 145 A N -1.290 121.502 122.820 -0.047 0.000 2.435 145 A HA 0.108 4.428 4.320 0.000 0.000 0.686 145 A C 0.690 178.258 177.584 -0.027 0.000 0.138 145 A CA 1.688 53.690 52.037 -0.058 0.000 0.025 145 A CB -1.052 17.933 19.000 -0.024 0.000 3.974 145 A HN 1.604 nan 8.150 nan 0.000 0.548 146 K N 0.622 121.003 120.400 -0.032 0.000 2.361 146 K HA 0.371 4.691 4.320 0.000 0.000 0.194 146 K C 0.911 177.675 176.600 0.274 0.000 1.032 146 K CA 0.890 57.249 56.287 0.120 0.000 1.048 146 K CB 0.651 33.248 32.500 0.161 0.000 0.842 146 K HN 1.579 nan 8.250 nan 0.000 0.526 147 G N 0.961 109.917 108.800 0.260 0.000 2.667 147 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 147 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 147 G C -2.050 172.935 174.900 0.142 0.000 1.467 147 G CA -0.547 44.676 45.100 0.205 0.000 0.852 147 G HN 0.064 nan 8.290 nan 0.000 0.521 148 I N 0.153 120.754 120.570 0.052 0.000 2.710 148 I HA 0.660 4.830 4.170 0.000 0.000 0.290 148 I C -1.710 174.396 176.117 -0.017 0.000 1.318 148 I CA -0.946 60.381 61.300 0.045 0.000 1.045 148 I CB 2.158 40.158 38.000 0.000 0.000 1.307 148 I HN 0.491 nan 8.210 nan 0.000 0.424 149 K N 7.390 127.843 120.400 0.090 0.000 2.572 149 K HA 0.576 4.896 4.320 0.000 0.000 0.244 149 K C -1.869 174.846 176.600 0.190 0.000 0.965 149 K CA -0.502 55.802 56.287 0.028 0.000 0.943 149 K CB 1.604 34.092 32.500 -0.019 0.000 1.154 149 K HN 0.459 nan 8.250 nan 0.000 0.447 150 V N 3.181 123.100 119.914 0.009 0.000 2.539 150 V HA 0.428 4.548 4.120 0.000 0.000 0.292 150 V C -0.235 175.934 176.094 0.126 0.000 1.045 150 V CA -0.474 61.870 62.300 0.074 0.000 0.945 150 V CB 1.478 33.337 31.823 0.059 0.000 0.993 150 V HN 0.801 nan 8.190 nan 0.000 0.464 151 E N 2.843 123.176 120.200 0.222 0.000 2.321 151 E HA 0.525 4.875 4.350 0.000 0.000 0.281 151 E C -2.238 174.534 176.600 0.286 0.000 0.910 151 E CA -0.441 56.178 56.400 0.366 0.000 0.770 151 E CB 2.497 32.572 29.700 0.625 0.000 1.225 151 E HN 0.428 nan 8.360 nan 0.000 0.417 152 V N 3.474 123.570 119.914 0.303 0.000 2.409 152 V HA 0.274 4.394 4.120 0.000 0.000 0.291 152 V C 0.756 176.996 176.094 0.243 0.000 1.020 152 V CA -0.649 61.800 62.300 0.249 0.000 0.848 152 V CB 1.099 33.088 31.823 0.277 0.000 0.990 152 V HN 0.819 nan 8.190 nan 0.000 0.430 153 S N 4.282 120.096 115.700 0.190 0.000 2.647 153 S HA 0.369 4.839 4.470 0.000 0.000 0.251 153 S C 1.008 175.679 174.600 0.118 0.000 1.320 153 S CA 0.140 58.431 58.200 0.152 0.000 0.968 153 S CB -0.045 63.230 63.200 0.125 0.000 1.005 153 S HN 1.232 nan 8.310 nan 0.000 0.576 154 G N -1.181 107.667 108.800 0.081 0.000 2.680 154 G HA2 0.282 4.242 3.960 0.000 0.000 0.274 154 G HA3 0.282 4.242 3.960 0.000 0.000 0.274 154 G C 0.244 175.172 174.900 0.046 0.000 1.292 154 G CA -0.279 44.847 45.100 0.043 0.000 1.007 154 G HN 0.722 nan 8.290 nan 0.000 0.578 155 R N -2.659 117.842 120.500 0.002 0.000 3.989 155 R HA -0.148 4.192 4.340 0.000 0.000 0.377 155 R C 0.587 176.846 176.300 -0.069 0.000 1.158 155 R CA 0.587 56.689 56.100 0.004 0.000 1.035 155 R CB -2.396 28.023 30.300 0.197 0.000 1.557 155 R HN 0.519 nan 8.270 nan 0.000 0.551 156 L N 0.690 121.814 121.223 -0.165 0.000 2.559 156 L HA 0.077 4.417 4.340 0.000 0.000 0.274 156 L C 1.782 178.320 176.870 -0.553 0.000 1.205 156 L CA 1.346 55.934 54.840 -0.421 0.000 0.907 156 L CB 0.169 41.786 42.059 -0.735 0.000 1.153 156 L HN 0.550 nan 8.230 nan 0.000 0.490 157 G N 2.381 110.925 108.800 -0.427 0.000 2.168 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 157 G C 0.921 175.523 174.900 -0.496 0.000 0.977 157 G CA 0.384 45.285 45.100 -0.332 0.000 0.659 157 G HN 1.522 nan 8.290 nan 0.000 0.533 158 G N -1.014 107.270 108.800 -0.859 0.000 2.198 158 G HA2 0.179 4.139 3.960 0.000 0.000 0.260 158 G HA3 0.179 4.139 3.960 0.000 0.000 0.260 158 G C 0.777 175.308 174.900 -0.614 0.000 1.025 158 G CA 1.063 45.308 45.100 -1.425 0.000 0.769 158 G HN 2.321 nan 8.290 nan 0.000 0.507 159 A N -0.480 122.102 122.820 -0.396 0.000 2.483 159 A HA 0.556 4.876 4.320 0.000 0.000 0.238 159 A C 1.289 178.765 177.584 -0.178 0.000 1.070 159 A CA 1.021 52.914 52.037 -0.240 0.000 0.770 159 A CB 0.248 19.130 19.000 -0.197 0.000 1.008 159 A HN 0.540 nan 8.150 nan 0.000 0.497 160 E N 0.144 120.269 120.200 -0.125 0.000 2.160 160 E HA -0.180 4.170 4.350 0.000 0.000 0.195 160 E C -0.452 176.108 176.600 -0.066 0.000 0.991 160 E CA 1.036 57.386 56.400 -0.083 0.000 0.810 160 E CB -0.157 29.506 29.700 -0.061 0.000 0.742 160 E HN 0.614 nan 8.360 nan 0.000 0.466 161 I N 0.805 121.332 120.570 -0.071 0.000 2.359 161 I HA 0.157 4.327 4.170 0.000 0.000 0.284 161 I C -0.074 176.006 176.117 -0.061 0.000 1.018 161 I CA -0.367 60.901 61.300 -0.054 0.000 1.173 161 I CB 1.283 39.256 38.000 -0.046 0.000 1.326 161 I HN -0.122 nan 8.210 nan 0.000 0.462 162 A N 6.646 129.439 122.820 -0.044 0.000 2.561 162 A HA 0.562 4.882 4.320 0.000 0.000 0.234 162 A C 0.282 177.847 177.584 -0.031 0.000 1.055 162 A CA 0.095 52.111 52.037 -0.036 0.000 0.756 162 A CB 0.002 19.000 19.000 -0.003 0.000 0.986 162 A HN 0.768 nan 8.150 nan 0.000 0.505 163 R N 0.398 120.879 120.500 -0.032 0.000 2.566 163 R HA 0.575 4.915 4.340 0.000 0.000 0.271 163 R C -0.653 175.660 176.300 0.022 0.000 1.071 163 R CA -0.242 55.848 56.100 -0.016 0.000 0.915 163 R CB 0.442 30.721 30.300 -0.036 0.000 1.228 163 R HN 0.460 nan 8.270 nan 0.000 0.449 164 T N 0.864 115.448 114.554 0.049 0.000 2.897 164 T HA 0.265 4.615 4.350 0.000 0.000 0.294 164 T C -0.133 174.663 174.700 0.160 0.000 1.004 164 T CA -0.120 62.049 62.100 0.114 0.000 1.106 164 T CB 0.778 69.710 68.868 0.107 0.000 0.949 164 T HN 0.638 nan 8.240 nan 0.000 0.520 165 E N 2.769 123.134 120.200 0.276 0.000 3.837 165 E HA 0.564 4.914 4.350 0.000 0.000 0.280 165 E C -0.213 176.705 176.600 0.530 0.000 1.282 165 E CA -0.404 56.214 56.400 0.364 0.000 1.431 165 E CB 0.641 30.610 29.700 0.449 0.000 1.509 165 E HN 0.760 nan 8.360 nan 0.000 0.728 166 W N -1.789 119.626 121.300 0.191 0.000 4.427 166 W HA 0.219 4.879 4.660 0.000 0.000 0.398 166 W C -0.976 175.711 176.519 0.280 0.000 3.353 166 W CA -0.260 57.204 57.345 0.198 0.000 1.165 166 W CB 0.310 29.861 29.460 0.153 0.000 2.071 166 W HN 0.244 nan 8.180 nan 0.000 0.407 167 Y N 2.728 123.034 120.300 0.009 0.000 2.590 167 Y HA -0.022 4.528 4.550 0.000 0.000 0.022 167 Y C -0.571 175.141 175.900 -0.313 0.000 1.799 167 Y CA 0.683 58.710 58.100 -0.122 0.000 1.361 167 Y CB -0.418 38.029 38.460 -0.021 0.000 2.013 167 Y HN 0.322 nan 8.280 nan 0.000 0.265 168 R N 4.486 124.655 120.500 -0.551 0.000 2.736 168 R HA 0.499 4.839 4.340 0.000 0.000 0.250 168 R C -1.683 174.370 176.300 -0.412 0.000 1.098 168 R CA -0.338 55.460 56.100 -0.503 0.000 0.978 168 R CB 1.630 31.620 30.300 -0.516 0.000 1.263 168 R HN 0.785 nan 8.270 nan 0.000 0.460 169 E N 0.874 120.874 120.200 -0.333 0.000 2.320 169 E HA 0.701 5.052 4.350 0.000 0.000 0.264 169 E C -0.475 176.056 176.600 -0.115 0.000 0.923 169 E CA -0.217 56.053 56.400 -0.217 0.000 0.796 169 E CB 1.740 31.307 29.700 -0.221 0.000 1.262 169 E HN 0.957 nan 8.360 nan 0.000 0.428 170 G N 1.132 109.891 108.800 -0.069 0.000 2.860 170 G HA2 -0.266 3.694 3.960 0.000 0.000 0.553 170 G HA3 -0.266 3.694 3.960 0.000 0.000 0.553 170 G C -0.732 174.147 174.900 -0.035 0.000 1.439 170 G CA -0.352 44.739 45.100 -0.016 0.000 0.879 170 G HN 0.598 nan 8.290 nan 0.000 0.545 171 R N -0.842 119.645 120.500 -0.021 0.000 2.248 171 R HA 0.497 4.837 4.340 0.000 0.000 0.328 171 R C -0.344 175.797 176.300 -0.265 0.000 1.067 171 R CA -0.669 55.348 56.100 -0.139 0.000 0.924 171 R CB 1.135 31.338 30.300 -0.162 0.000 1.013 171 R HN 0.513 nan 8.270 nan 0.000 0.454 172 V N 4.826 124.589 119.914 -0.252 0.000 2.233 172 V HA 0.193 4.313 4.120 0.000 0.000 0.261 172 V C -1.775 174.141 176.094 -0.297 0.000 1.076 172 V CA -1.456 60.693 62.300 -0.251 0.000 1.001 172 V CB 0.777 32.513 31.823 -0.144 0.000 1.206 172 V HN 0.834 nan 8.190 nan 0.000 0.468 173 P HA 0.129 nan 4.420 nan 0.000 0.249 173 P C 0.975 178.189 177.300 -0.142 0.000 1.737 173 P CA 0.021 62.958 63.100 -0.272 0.000 1.128 173 P CB 0.911 32.406 31.700 -0.341 0.000 1.942 174 L N 1.127 122.284 121.223 -0.110 0.000 2.450 174 L HA -0.194 4.146 4.340 0.000 0.000 0.224 174 L C 1.986 178.836 176.870 -0.033 0.000 1.149 174 L CA 1.297 56.090 54.840 -0.078 0.000 0.816 174 L CB -0.328 41.611 42.059 -0.199 0.000 0.932 174 L HN 0.301 nan 8.230 nan 0.000 0.449 175 H N -0.927 118.083 119.070 -0.100 0.000 2.287 175 H HA 0.017 4.573 4.556 0.000 0.000 0.309 175 H C 0.591 175.893 175.328 -0.044 0.000 1.059 175 H CA 0.969 56.977 56.048 -0.067 0.000 1.357 175 H CB -0.266 29.453 29.762 -0.072 0.000 1.409 175 H HN 0.088 nan 8.280 nan 0.000 0.515 176 T N 2.782 117.388 114.554 0.087 0.000 2.704 176 T HA -0.074 4.276 4.350 0.000 0.000 0.271 176 T C 1.556 176.282 174.700 0.044 0.000 1.000 176 T CA 0.116 62.243 62.100 0.045 0.000 1.216 176 T CB -0.083 68.792 68.868 0.011 0.000 0.961 176 T HN 0.207 nan 8.240 nan 0.000 0.515 177 L N 2.619 123.864 121.223 0.036 0.000 2.017 177 L HA -0.034 4.306 4.340 0.000 0.000 0.208 177 L C 2.348 179.252 176.870 0.056 0.000 1.073 177 L CA 1.215 56.075 54.840 0.033 0.000 0.745 177 L CB -0.280 41.790 42.059 0.019 0.000 0.894 177 L HN 0.504 nan 8.230 nan 0.000 0.432 178 R N 0.592 121.129 120.500 0.060 0.000 4.576 178 R HA 0.157 4.497 4.340 0.000 0.000 0.185 178 R C 0.286 176.662 176.300 0.126 0.000 1.837 178 R CA 0.592 56.737 56.100 0.075 0.000 1.520 178 R CB 0.021 30.357 30.300 0.059 0.000 1.403 178 R HN 0.317 nan 8.270 nan 0.000 0.831 179 A N 1.730 124.653 122.820 0.172 0.000 2.167 179 A HA 0.052 4.372 4.320 0.000 0.000 0.184 179 A C -0.191 177.617 177.584 0.372 0.000 1.675 179 A CA 0.410 52.667 52.037 0.367 0.000 1.215 179 A CB 0.110 19.274 19.000 0.273 0.000 1.427 179 A HN 0.779 nan 8.150 nan 0.000 0.457 180 D N -0.960 119.564 120.400 0.208 0.000 9.054 180 D HA -0.037 4.603 4.640 0.000 0.000 0.288 180 D C -0.751 175.673 176.300 0.207 0.000 2.510 180 D CA 0.918 55.002 54.000 0.140 0.000 2.292 180 D CB -1.105 39.723 40.800 0.048 0.000 0.976 180 D HN 0.439 nan 8.370 nan 0.000 0.698 181 I N 1.988 122.670 120.570 0.187 0.000 2.802 181 I HA 0.363 4.533 4.170 0.000 0.000 0.298 181 I C -0.664 175.558 176.117 0.176 0.000 1.176 181 I CA -0.753 60.686 61.300 0.231 0.000 1.025 181 I CB 2.127 40.316 38.000 0.315 0.000 1.243 181 I HN 0.392 nan 8.210 nan 0.000 0.424 182 D N 3.688 124.175 120.400 0.145 0.000 2.456 182 D HA 0.206 4.846 4.640 0.000 0.000 0.219 182 D C -1.506 174.842 176.300 0.079 0.000 1.126 182 D CA 0.053 54.103 54.000 0.082 0.000 0.890 182 D CB 0.288 41.104 40.800 0.026 0.000 1.025 182 D HN 0.333 nan 8.370 nan 0.000 0.511 183 Y N 2.960 123.219 120.300 -0.068 0.000 2.377 183 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 183 Y C -0.726 175.044 175.900 -0.217 0.000 1.011 183 Y CA -0.589 57.360 58.100 -0.252 0.000 1.093 183 Y CB 0.927 39.247 38.460 -0.233 0.000 1.201 183 Y HN 0.336 nan 8.280 nan 0.000 0.455 184 N N 1.216 119.265 118.700 -1.086 0.000 3.116 184 N HA 0.506 5.246 4.740 0.000 0.000 0.244 184 N C -1.684 173.327 175.510 -0.832 0.000 1.485 184 N CA -0.642 51.886 53.050 -0.869 0.000 0.884 184 N CB 2.056 40.306 38.487 -0.395 0.000 1.415 184 N HN 0.711 nan 8.380 nan 0.000 0.524 185 T N -1.829 112.415 114.554 -0.516 0.000 2.831 185 T HA 0.832 5.182 4.350 0.000 0.000 0.287 185 T C -1.211 173.377 174.700 -0.186 0.000 1.070 185 T CA -0.669 61.231 62.100 -0.332 0.000 1.010 185 T CB 1.488 70.204 68.868 -0.254 0.000 1.264 185 T HN 0.533 nan 8.240 nan 0.000 0.532 186 S N -0.551 115.079 115.700 -0.116 0.000 2.605 186 S HA 0.396 4.866 4.470 0.000 0.000 0.279 186 S C -1.405 173.171 174.600 -0.040 0.000 1.166 186 S CA -1.018 57.134 58.200 -0.080 0.000 0.975 186 S CB 0.905 64.054 63.200 -0.084 0.000 1.111 186 S HN 0.817 nan 8.310 nan 0.000 0.465 187 E N 1.967 122.148 120.200 -0.031 0.000 2.152 187 E HA 0.487 4.837 4.350 0.000 0.000 0.285 187 E C -0.222 176.346 176.600 -0.055 0.000 1.043 187 E CA -0.532 55.887 56.400 0.032 0.000 0.839 187 E CB 1.296 31.099 29.700 0.172 0.000 1.069 187 E HN 0.777 nan 8.360 nan 0.000 0.399 188 A N 4.474 127.311 122.820 0.027 0.000 2.774 188 A HA 0.144 4.464 4.320 0.000 0.000 0.326 188 A C -0.467 177.167 177.584 0.083 0.000 1.478 188 A CA -0.509 51.523 52.037 -0.009 0.000 1.099 188 A CB -0.501 18.506 19.000 0.012 0.000 1.148 188 A HN 0.707 nan 8.150 nan 0.000 0.519 189 H N 2.398 121.442 119.070 -0.043 0.000 3.629 189 H HA 0.069 4.625 4.556 0.000 0.000 0.245 189 H C 0.400 175.664 175.328 -0.108 0.000 1.599 189 H CA -0.246 55.767 56.048 -0.058 0.000 1.557 189 H CB -0.186 29.550 29.762 -0.042 0.000 1.823 189 H HN 0.559 nan 8.280 nan 0.000 0.614 190 T N 0.494 115.010 114.554 -0.064 0.000 2.766 190 T HA -0.072 4.278 4.350 0.000 0.000 0.295 190 T C 2.036 176.555 174.700 -0.301 0.000 1.024 190 T CA 0.075 62.005 62.100 -0.285 0.000 1.018 190 T CB 1.204 69.697 68.868 -0.624 0.000 1.002 190 T HN 0.705 nan 8.240 nan 0.000 0.532 191 T N -0.484 113.849 114.554 -0.369 0.000 2.720 191 T HA -0.221 4.129 4.350 0.000 0.000 0.268 191 T C 1.580 176.203 174.700 -0.128 0.000 1.037 191 T CA 1.582 63.564 62.100 -0.197 0.000 1.144 191 T CB -0.777 68.017 68.868 -0.123 0.000 0.864 191 T HN 0.756 nan 8.240 nan 0.000 0.444 192 Y N 1.470 121.777 120.300 0.011 0.000 2.470 192 Y HA 0.638 5.188 4.550 0.000 0.000 0.284 192 Y C 0.847 176.747 175.900 0.001 0.000 1.188 192 Y CA -1.370 56.731 58.100 0.002 0.000 1.269 192 Y CB -0.750 37.708 38.460 -0.004 0.000 1.094 192 Y HN 0.591 nan 8.280 nan 0.000 0.518 193 G N -0.824 107.998 108.800 0.036 0.000 2.340 193 G HA2 0.157 4.117 3.960 0.000 0.000 0.527 193 G HA3 0.157 4.117 3.960 0.000 0.000 0.527 193 G C -1.524 173.391 174.900 0.024 0.000 1.381 193 G CA -0.756 44.383 45.100 0.066 0.000 1.001 193 G HN 0.174 nan 8.290 nan 0.000 0.626 194 V N 0.491 120.424 119.914 0.031 0.000 2.924 194 V HA 0.546 4.666 4.120 0.000 0.000 0.305 194 V C 0.793 176.946 176.094 0.099 0.000 1.073 194 V CA 0.038 62.378 62.300 0.066 0.000 1.098 194 V CB 1.297 33.135 31.823 0.026 0.000 1.000 194 V HN 0.610 nan 8.190 nan 0.000 0.484 195 I N 2.914 123.553 120.570 0.116 0.000 2.517 195 I HA 0.396 4.566 4.170 0.000 0.000 0.280 195 I C 0.737 176.916 176.117 0.104 0.000 1.061 195 I CA -0.260 61.109 61.300 0.116 0.000 1.091 195 I CB 1.463 39.539 38.000 0.127 0.000 1.205 195 I HN 0.753 nan 8.210 nan 0.000 0.459 196 G N 4.778 113.637 108.800 0.099 0.000 2.606 196 G HA2 0.540 4.500 3.960 0.000 0.000 0.252 196 G HA3 0.540 4.500 3.960 0.000 0.000 0.252 196 G C -0.515 174.433 174.900 0.080 0.000 1.206 196 G CA -0.073 45.076 45.100 0.081 0.000 0.861 196 G HN 0.336 nan 8.290 nan 0.000 0.561 197 V N 0.225 120.162 119.914 0.038 0.000 3.012 197 V HA 0.580 4.700 4.120 0.000 0.000 0.307 197 V C -0.618 175.435 176.094 -0.067 0.000 1.166 197 V CA -0.941 61.371 62.300 0.020 0.000 0.974 197 V CB 2.472 34.293 31.823 -0.003 0.000 1.040 197 V HN 0.850 nan 8.190 nan 0.000 0.428 198 K N 2.103 122.449 120.400 -0.091 0.000 2.513 198 K HA 0.787 5.107 4.320 0.000 0.000 0.251 198 K C -1.396 174.923 176.600 -0.468 0.000 0.939 198 K CA -0.725 55.356 56.287 -0.344 0.000 0.793 198 K CB 2.704 35.052 32.500 -0.253 0.000 1.241 198 K HN 0.624 nan 8.250 nan 0.000 0.431 199 V N -1.540 117.996 119.914 -0.630 0.000 2.735 199 V HA 0.654 4.774 4.120 0.000 0.000 0.310 199 V C -1.254 174.586 176.094 -0.424 0.000 1.061 199 V CA -0.726 61.351 62.300 -0.373 0.000 0.913 199 V CB 1.595 33.295 31.823 -0.206 0.000 1.005 199 V HN 0.757 nan 8.190 nan 0.000 0.428 200 W N 4.502 125.858 121.300 0.093 0.000 2.463 200 W HA 0.619 5.279 4.660 0.000 0.000 0.316 200 W C -1.082 175.474 176.519 0.061 0.000 1.004 200 W CA -0.816 56.592 57.345 0.104 0.000 1.309 200 W CB 2.029 31.513 29.460 0.040 0.000 1.288 200 W HN 0.556 nan 8.180 nan 0.000 0.423 201 I N 4.329 125.036 120.570 0.229 0.000 2.371 201 I HA 0.153 4.323 4.170 0.000 0.000 0.282 201 I C -0.420 175.814 176.117 0.196 0.000 1.031 201 I CA -0.773 60.623 61.300 0.160 0.000 1.180 201 I CB 0.684 38.724 38.000 0.066 0.000 1.336 201 I HN 0.107 nan 8.210 nan 0.000 0.467 202 F N 7.660 127.648 119.950 0.063 0.000 2.390 202 F HA 0.341 4.868 4.527 0.000 0.000 0.361 202 F C 0.862 176.676 175.800 0.024 0.000 1.124 202 F CA -0.321 57.706 58.000 0.045 0.000 1.149 202 F CB 0.663 39.682 39.000 0.031 0.000 1.160 202 F HN 0.352 nan 8.300 nan 0.000 0.501 203 K N 3.891 123.970 120.400 -0.536 0.000 2.029 203 K HA 0.388 4.708 4.320 0.000 0.000 0.205 203 K C 0.715 176.840 176.600 -0.790 0.000 1.042 203 K CA 0.668 56.660 56.287 -0.492 0.000 0.949 203 K CB -0.067 32.280 32.500 -0.255 0.000 0.740 203 K HN 0.714 nan 8.250 nan 0.000 0.442 204 G N -0.090 108.138 108.800 -0.953 0.000 2.703 204 G HA2 0.126 4.086 3.960 0.000 0.000 0.294 204 G HA3 0.126 4.086 3.960 0.000 0.000 0.294 204 G C -0.464 174.248 174.900 -0.313 0.000 1.451 204 G CA -0.602 44.090 45.100 -0.680 0.000 0.869 204 G HN -0.131 nan 8.290 nan 0.000 0.516 205 E N -0.076 120.180 120.200 0.093 0.000 1.969 205 E HA -0.168 4.182 4.350 0.000 0.000 0.222 205 E C 1.647 178.329 176.600 0.137 0.000 0.996 205 E CA 0.654 57.218 56.400 0.273 0.000 0.886 205 E CB -0.048 29.772 29.700 0.200 0.000 0.810 205 E HN 0.378 nan 8.360 nan 0.000 0.545 206 I N 0.000 120.616 120.570 0.077 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.330 61.300 0.050 0.000 1.566 206 I CB 0.000 38.019 38.000 0.032 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494