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 2o25_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANIAVQRIK REFKEVLKSE ETSKNQIKVD LVDENFTELR GEIAGPPDTP DATA SEQUENCE YEGGRYQLEI KIPETYPFNP PKVRFITKIW HPNISSVTGA ICLDILKDQW DATA SEQUENCE AAAMTLRTVL LSLQALLAAA EPDDPQDAVV ANQYKQNPEM FKQTARLWAH DATA SEQUENCE VYAGAPVSSP EYTKKIENLC AMGFDRNAVI VALSSKSWDV ETATELLLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 A N 2.050 124.904 122.820 0.057 0.000 2.347 2 A HA 0.430 4.757 4.320 0.011 0.000 0.287 2 A C 0.554 178.161 177.584 0.038 0.000 1.199 2 A CA 0.097 52.163 52.037 0.050 0.000 0.851 2 A CB -0.042 18.993 19.000 0.058 0.000 1.118 2 A HN 0.755 nan 8.150 nan 0.000 0.525 3 N N 2.617 121.335 118.700 0.031 0.000 2.157 3 N HA -0.278 4.469 4.740 0.011 0.000 0.198 3 N C 1.537 177.047 175.510 0.001 0.000 0.987 3 N CA 2.522 55.581 53.050 0.016 0.000 0.899 3 N CB -0.264 38.234 38.487 0.020 0.000 1.077 3 N HN 0.770 nan 8.380 nan 0.000 0.586 4 I N 0.103 120.680 120.570 0.013 0.000 2.099 4 I HA -0.271 3.905 4.170 0.011 0.000 0.239 4 I C 1.939 178.055 176.117 -0.001 0.000 1.066 4 I CA 2.129 63.433 61.300 0.006 0.000 1.324 4 I CB -1.115 36.897 38.000 0.021 0.000 1.037 4 I HN 0.251 nan 8.210 nan 0.000 0.401 5 A N 0.406 123.240 122.820 0.023 0.000 1.972 5 A HA -0.135 4.192 4.320 0.011 0.000 0.219 5 A C 2.350 179.935 177.584 0.002 0.000 1.169 5 A CA 1.833 53.912 52.037 0.070 0.000 0.635 5 A CB -1.064 18.028 19.000 0.152 0.000 0.810 5 A HN 0.433 nan 8.150 nan 0.000 0.446 6 V N -0.033 119.841 119.914 -0.067 0.000 2.343 6 V HA -0.255 3.872 4.120 0.011 0.000 0.247 6 V C 2.646 178.533 176.094 -0.344 0.000 1.051 6 V CA 2.023 64.173 62.300 -0.251 0.000 1.036 6 V CB -0.653 31.070 31.823 -0.167 0.000 0.654 6 V HN 0.549 nan 8.190 nan 0.000 0.451 7 Q N -0.677 119.019 119.800 -0.173 0.000 2.230 7 Q HA -0.054 4.293 4.340 0.011 0.000 0.202 7 Q C 2.416 178.359 176.000 -0.094 0.000 0.963 7 Q CA 0.835 56.557 55.803 -0.135 0.000 0.866 7 Q CB -0.313 28.384 28.738 -0.067 0.000 0.931 7 Q HN 0.514 nan 8.270 nan 0.000 0.452 8 R N 0.574 121.041 120.500 -0.053 0.000 2.070 8 R HA -0.075 4.271 4.340 0.011 0.000 0.233 8 R C 2.256 178.561 176.300 0.008 0.000 1.137 8 R CA 0.918 57.025 56.100 0.011 0.000 0.945 8 R CB -0.562 29.797 30.300 0.098 0.000 0.845 8 R HN 0.253 nan 8.270 nan 0.000 0.430 9 I N 1.497 122.037 120.570 -0.051 0.000 2.127 9 I HA -0.287 3.889 4.170 0.011 0.000 0.241 9 I C 2.167 178.280 176.117 -0.007 0.000 1.075 9 I CA 1.470 62.736 61.300 -0.057 0.000 1.334 9 I CB -1.131 36.778 38.000 -0.151 0.000 1.040 9 I HN 0.159 nan 8.210 nan 0.000 0.405 10 K N 0.451 120.759 120.400 -0.154 0.000 2.152 10 K HA -0.153 4.173 4.320 0.011 0.000 0.206 10 K C 2.259 178.899 176.600 0.067 0.000 1.048 10 K CA 1.117 57.413 56.287 0.014 0.000 0.933 10 K CB -0.151 32.285 32.500 -0.107 0.000 0.721 10 K HN 0.376 nan 8.250 nan 0.000 0.447 11 R N 0.850 121.358 120.500 0.013 0.000 2.073 11 R HA -0.097 4.249 4.340 0.011 0.000 0.229 11 R C 2.158 178.476 176.300 0.030 0.000 1.120 11 R CA 1.239 57.346 56.100 0.011 0.000 0.967 11 R CB -0.051 30.249 30.300 0.001 0.000 0.862 11 R HN 0.314 nan 8.270 nan 0.000 0.436 12 E N 0.089 120.331 120.200 0.069 0.000 2.046 12 E HA -0.165 4.192 4.350 0.011 0.000 0.190 12 E C 1.730 178.404 176.600 0.123 0.000 0.982 12 E CA 0.882 57.335 56.400 0.088 0.000 0.800 12 E CB -0.178 29.589 29.700 0.111 0.000 0.756 12 E HN 0.252 nan 8.360 nan 0.000 0.449 13 F N 2.367 122.327 119.950 0.017 0.000 2.120 13 F HA -0.323 4.209 4.527 0.007 0.000 0.300 13 F C 2.344 178.159 175.800 0.026 0.000 1.095 13 F CA 1.760 59.778 58.000 0.030 0.000 1.249 13 F CB 0.107 39.144 39.000 0.061 0.000 0.995 13 F HN -0.157 nan 8.300 nan 0.000 0.480 14 K N 0.745 120.984 120.400 -0.269 0.000 2.057 14 K HA -0.240 4.086 4.320 0.011 0.000 0.206 14 K C 2.144 178.642 176.600 -0.171 0.000 1.050 14 K CA 1.717 57.815 56.287 -0.316 0.000 0.935 14 K CB -0.441 31.957 32.500 -0.170 0.000 0.715 14 K HN 0.522 nan 8.250 nan 0.000 0.439 15 E N -0.089 120.066 120.200 -0.075 0.000 2.058 15 E HA -0.192 4.165 4.350 0.011 0.000 0.194 15 E C 1.749 178.326 176.600 -0.038 0.000 0.997 15 E CA 1.664 58.040 56.400 -0.039 0.000 0.801 15 E CB 0.029 29.727 29.700 -0.004 0.000 0.746 15 E HN 0.173 nan 8.360 nan 0.000 0.450 16 V N 1.370 121.270 119.914 -0.025 0.000 2.295 16 V HA -0.257 3.870 4.120 0.011 0.000 0.246 16 V C 2.508 178.579 176.094 -0.039 0.000 1.049 16 V CA 1.536 63.834 62.300 -0.003 0.000 1.024 16 V CB -0.453 31.402 31.823 0.053 0.000 0.648 16 V HN 0.362 nan 8.190 nan 0.000 0.447 17 L N -0.533 120.619 121.223 -0.120 0.000 2.187 17 L HA -0.172 4.174 4.340 0.011 0.000 0.213 17 L C 2.233 179.047 176.870 -0.093 0.000 1.100 17 L CA 1.487 56.241 54.840 -0.143 0.000 0.765 17 L CB -0.420 41.450 42.059 -0.316 0.000 0.904 17 L HN 0.305 nan 8.230 nan 0.000 0.437 18 K N -0.584 119.766 120.400 -0.083 0.000 2.358 18 K HA 0.110 4.437 4.320 0.011 0.000 0.200 18 K C 0.865 177.446 176.600 -0.031 0.000 1.030 18 K CA -0.006 56.247 56.287 -0.056 0.000 1.097 18 K CB 0.638 33.101 32.500 -0.061 0.000 0.862 18 K HN 0.280 nan 8.250 nan 0.000 0.534 19 S N 0.321 116.007 115.700 -0.023 0.000 2.614 19 S HA 0.110 4.586 4.470 0.011 0.000 0.265 19 S C 1.079 175.678 174.600 -0.001 0.000 1.303 19 S CA -0.463 57.732 58.200 -0.008 0.000 1.000 19 S CB 1.736 64.937 63.200 0.001 0.000 0.935 19 S HN -0.007 nan 8.310 nan 0.000 0.551 20 E N 0.950 121.153 120.200 0.005 0.000 2.046 20 E HA -0.055 4.301 4.350 0.011 0.000 0.190 20 E C 1.776 178.386 176.600 0.016 0.000 0.982 20 E CA 1.474 57.880 56.400 0.009 0.000 0.800 20 E CB -0.525 29.181 29.700 0.011 0.000 0.756 20 E HN 0.823 nan 8.360 nan 0.000 0.449 21 E N -0.729 119.483 120.200 0.019 0.000 2.130 21 E HA -0.182 4.174 4.350 0.011 0.000 0.196 21 E C 2.019 178.636 176.600 0.028 0.000 0.998 21 E CA 1.778 58.194 56.400 0.027 0.000 0.806 21 E CB -0.409 29.309 29.700 0.030 0.000 0.738 21 E HN 0.144 nan 8.360 nan 0.000 0.459 22 T N -0.426 114.141 114.554 0.022 0.000 2.851 22 T HA -0.105 4.252 4.350 0.011 0.000 0.262 22 T C 1.950 176.662 174.700 0.019 0.000 1.043 22 T CA 1.276 63.389 62.100 0.022 0.000 1.140 22 T CB -0.277 68.600 68.868 0.016 0.000 0.872 22 T HN 0.360 nan 8.240 nan 0.000 0.446 23 S N 0.658 116.366 115.700 0.013 0.000 2.442 23 S HA -0.033 4.443 4.470 0.011 0.000 0.236 23 S C 1.605 176.216 174.600 0.018 0.000 1.007 23 S CA 1.021 59.229 58.200 0.012 0.000 0.965 23 S CB -0.239 62.966 63.200 0.007 0.000 0.773 23 S HN 0.252 nan 8.310 nan 0.000 0.504 24 K N 0.988 121.402 120.400 0.023 0.000 2.397 24 K HA 0.370 4.697 4.320 0.011 0.000 0.202 24 K C -0.089 176.533 176.600 0.036 0.000 1.022 24 K CA -0.010 56.294 56.287 0.028 0.000 1.141 24 K CB -0.285 32.233 32.500 0.029 0.000 0.857 24 K HN 0.490 nan 8.250 nan 0.000 0.514 25 N N 0.264 118.985 118.700 0.035 0.000 2.741 25 N HA -0.217 4.529 4.740 0.011 0.000 0.250 25 N C 0.467 176.009 175.510 0.053 0.000 1.115 25 N CA 0.644 53.719 53.050 0.041 0.000 0.724 25 N CB -0.465 38.046 38.487 0.039 0.000 1.090 25 N HN 0.256 nan 8.380 nan 0.000 0.558 26 Q N -0.345 119.487 119.800 0.054 0.000 2.204 26 Q HA 0.201 4.547 4.340 0.011 0.000 0.198 26 Q C 1.166 177.206 176.000 0.067 0.000 0.946 26 Q CA 0.996 56.839 55.803 0.066 0.000 0.859 26 Q CB 0.571 29.345 28.738 0.060 0.000 0.946 26 Q HN 0.766 nan 8.270 nan 0.000 0.474 27 I N -1.801 118.801 120.570 0.054 0.000 2.894 27 I HA 0.594 4.770 4.170 0.011 0.000 0.302 27 I C -1.422 174.723 176.117 0.047 0.000 1.188 27 I CA -1.244 60.086 61.300 0.050 0.000 1.014 27 I CB 2.634 40.660 38.000 0.043 0.000 1.242 27 I HN -0.133 nan 8.210 nan 0.000 0.430 28 K N 3.273 123.702 120.400 0.049 0.000 2.536 28 K HA 0.831 5.157 4.320 0.011 0.000 0.269 28 K C -2.144 174.498 176.600 0.069 0.000 0.965 28 K CA -0.968 55.355 56.287 0.059 0.000 0.860 28 K CB 2.879 35.413 32.500 0.056 0.000 1.423 28 K HN 0.489 nan 8.250 nan 0.000 0.438 29 V N 0.697 120.680 119.914 0.115 0.000 2.888 29 V HA 0.471 4.597 4.120 0.011 0.000 0.309 29 V C -1.887 174.335 176.094 0.213 0.000 1.114 29 V CA -0.335 62.047 62.300 0.137 0.000 0.940 29 V CB 2.185 34.108 31.823 0.167 0.000 1.021 29 V HN 0.950 nan 8.190 nan 0.000 0.426 30 D N 3.091 123.537 120.400 0.077 0.000 2.732 30 D HA 0.548 5.194 4.640 0.011 0.000 0.229 30 D C -0.619 175.535 176.300 -0.243 0.000 1.152 30 D CA -0.318 53.673 54.000 -0.016 0.000 0.854 30 D CB 2.116 42.921 40.800 0.008 0.000 1.590 30 D HN 0.482 nan 8.370 nan 0.000 0.468 31 L N 1.534 122.459 121.223 -0.497 0.000 2.466 31 L HA 0.368 4.715 4.340 0.011 0.000 0.257 31 L C 1.162 177.860 176.870 -0.287 0.000 1.189 31 L CA -0.664 53.899 54.840 -0.462 0.000 0.813 31 L CB 0.819 42.506 42.059 -0.619 0.000 1.118 31 L HN 0.271 nan 8.230 nan 0.000 0.471 32 V N -1.397 118.355 119.914 -0.270 0.000 2.784 32 V HA 0.110 4.236 4.120 0.011 0.000 0.231 32 V C 0.447 176.400 176.094 -0.235 0.000 1.128 32 V CA 0.531 62.707 62.300 -0.206 0.000 1.178 32 V CB 0.009 31.735 31.823 -0.162 0.000 0.943 32 V HN 0.719 nan 8.190 nan 0.000 0.500 33 D N -0.026 120.200 120.400 -0.290 0.000 2.478 33 D HA 0.239 4.886 4.640 0.011 0.000 0.263 33 D C 0.880 176.907 176.300 -0.454 0.000 1.153 33 D CA -0.264 53.559 54.000 -0.295 0.000 1.038 33 D CB 1.252 41.905 40.800 -0.246 0.000 1.120 33 D HN 0.194 nan 8.370 nan 0.000 0.564 34 E N -0.176 119.814 120.200 -0.349 0.000 2.204 34 E HA -0.120 4.236 4.350 0.011 0.000 0.194 34 E C 1.053 177.354 176.600 -0.499 0.000 0.989 34 E CA 1.065 57.245 56.400 -0.367 0.000 0.824 34 E CB -0.199 29.410 29.700 -0.153 0.000 0.756 34 E HN 0.368 nan 8.360 nan 0.000 0.477 35 N N -0.534 117.939 118.700 -0.379 0.000 2.373 35 N HA 0.097 4.843 4.740 0.011 0.000 0.181 35 N C -0.430 175.073 175.510 -0.012 0.000 1.082 35 N CA 0.101 53.068 53.050 -0.137 0.000 0.885 35 N CB 0.127 38.565 38.487 -0.082 0.000 0.977 35 N HN -0.019 nan 8.380 nan 0.000 0.462 36 F N -0.879 119.017 119.950 -0.090 0.000 3.006 36 F HA -0.284 4.249 4.527 0.010 0.000 0.289 36 F C 1.766 177.491 175.800 -0.124 0.000 0.772 36 F CA 1.056 58.987 58.000 -0.114 0.000 1.162 36 F CB -2.645 36.300 39.000 -0.091 0.000 1.382 36 F HN 0.184 nan 8.300 nan 0.000 0.406 37 T N -2.976 111.572 114.554 -0.009 0.000 3.085 37 T HA 0.082 4.438 4.350 0.011 0.000 0.263 37 T C 0.483 175.132 174.700 -0.085 0.000 1.127 37 T CA 1.409 63.482 62.100 -0.046 0.000 1.103 37 T CB 0.376 69.217 68.868 -0.046 0.000 0.921 37 T HN 0.522 nan 8.240 nan 0.000 0.510 38 E N -0.058 120.081 120.200 -0.103 0.000 2.321 38 E HA 0.509 4.865 4.350 0.011 0.000 0.281 38 E C -1.754 174.765 176.600 -0.134 0.000 0.910 38 E CA -0.874 55.457 56.400 -0.116 0.000 0.770 38 E CB 1.386 31.022 29.700 -0.107 0.000 1.225 38 E HN 0.061 nan 8.360 nan 0.000 0.417 39 L N 2.312 123.461 121.223 -0.122 0.000 2.333 39 L HA 0.621 4.967 4.340 0.011 0.000 0.263 39 L C -0.440 176.369 176.870 -0.102 0.000 1.014 39 L CA -0.917 53.849 54.840 -0.124 0.000 0.820 39 L CB 1.760 43.757 42.059 -0.102 0.000 1.352 39 L HN 0.557 nan 8.230 nan 0.000 0.421 40 R N -0.299 120.147 120.500 -0.090 0.000 2.343 40 R HA 0.669 5.015 4.340 0.011 0.000 0.320 40 R C -0.210 176.064 176.300 -0.043 0.000 0.956 40 R CA -0.203 55.857 56.100 -0.065 0.000 0.836 40 R CB 1.732 31.998 30.300 -0.056 0.000 1.151 40 R HN 0.838 nan 8.270 nan 0.000 0.450 41 G N 1.477 110.245 108.800 -0.053 0.000 2.454 41 G HA2 0.508 4.474 3.960 0.011 0.000 0.329 41 G HA3 0.508 4.474 3.960 0.011 0.000 0.329 41 G C -1.296 173.583 174.900 -0.036 0.000 1.177 41 G CA -0.300 44.776 45.100 -0.041 0.000 0.951 41 G HN 0.518 nan 8.290 nan 0.000 0.485 42 E N -0.248 119.948 120.200 -0.007 0.000 2.308 42 E HA 0.506 4.862 4.350 0.011 0.000 0.275 42 E C -0.962 175.663 176.600 0.042 0.000 0.890 42 E CA -0.730 55.681 56.400 0.018 0.000 0.754 42 E CB 2.286 32.006 29.700 0.034 0.000 1.207 42 E HN 0.601 nan 8.360 nan 0.000 0.426 43 I N -0.104 120.519 120.570 0.089 0.000 2.689 43 I HA 0.825 5.002 4.170 0.011 0.000 0.299 43 I C -0.637 175.609 176.117 0.215 0.000 1.059 43 I CA -1.094 60.279 61.300 0.121 0.000 1.055 43 I CB 2.004 40.053 38.000 0.082 0.000 1.243 43 I HN 0.514 nan 8.210 nan 0.000 0.425 44 A N 3.512 126.439 122.820 0.179 0.000 2.331 44 A HA 0.669 4.995 4.320 0.011 0.000 0.283 44 A C 0.584 178.332 177.584 0.274 0.000 1.142 44 A CA -0.091 52.071 52.037 0.209 0.000 0.812 44 A CB 0.442 19.527 19.000 0.143 0.000 1.074 44 A HN 1.104 nan 8.150 nan 0.000 0.497 45 G N 2.906 111.942 108.800 0.394 0.000 2.305 45 G HA2 0.429 4.396 3.960 0.011 0.000 0.243 45 G HA3 0.429 4.396 3.960 0.011 0.000 0.243 45 G C -2.275 172.787 174.900 0.269 0.000 1.288 45 G CA -0.619 44.723 45.100 0.404 0.000 0.901 45 G HN 0.582 nan 8.290 nan 0.000 0.516 46 P HA 0.191 nan 4.420 nan 0.000 0.272 46 P C -2.529 174.875 177.300 0.173 0.000 1.223 46 P CA -1.387 61.819 63.100 0.177 0.000 0.784 46 P CB 0.435 32.230 31.700 0.158 0.000 0.923 47 P HA -0.053 nan 4.420 nan 0.000 0.269 47 P C 0.016 177.379 177.300 0.106 0.000 1.211 47 P CA 0.835 64.000 63.100 0.108 0.000 0.781 47 P CB -0.069 31.681 31.700 0.082 0.000 0.877 48 D N -2.100 118.352 120.400 0.086 0.000 3.077 48 D HA -0.130 4.517 4.640 0.011 0.000 0.217 48 D C -0.256 176.096 176.300 0.086 0.000 1.162 48 D CA 1.465 55.508 54.000 0.073 0.000 0.943 48 D CB -2.136 38.703 40.800 0.065 0.000 1.122 48 D HN 0.370 nan 8.370 nan 0.000 0.413 49 T N -1.199 113.422 114.554 0.112 0.000 2.950 49 T HA 0.463 4.819 4.350 0.011 0.000 0.288 49 T C -1.808 172.907 174.700 0.025 0.000 1.035 49 T CA -1.509 60.666 62.100 0.125 0.000 1.028 49 T CB 2.326 71.359 68.868 0.275 0.000 1.109 49 T HN -0.347 nan 8.240 nan 0.000 0.514 50 P HA -0.028 nan 4.420 nan 0.000 0.223 50 P C 0.241 177.387 177.300 -0.258 0.000 1.144 50 P CA 1.025 63.943 63.100 -0.302 0.000 0.783 50 P CB -0.153 31.195 31.700 -0.587 0.000 0.771 51 Y N -1.023 119.402 120.300 0.208 0.000 2.461 51 Y HA 0.173 4.728 4.550 0.008 0.000 0.277 51 Y C 1.092 177.157 175.900 0.275 0.000 1.182 51 Y CA -0.570 57.708 58.100 0.296 0.000 1.276 51 Y CB -0.563 38.077 38.460 0.300 0.000 1.087 51 Y HN -0.020 nan 8.280 nan 0.000 0.519 52 E N 0.639 120.998 120.200 0.265 0.000 2.413 52 E HA 0.194 4.550 4.350 0.011 0.000 0.263 52 E C 1.306 178.016 176.600 0.183 0.000 1.015 52 E CA 0.963 57.486 56.400 0.206 0.000 0.916 52 E CB 0.273 30.052 29.700 0.131 0.000 0.947 52 E HN 0.572 nan 8.360 nan 0.000 0.440 53 G N 2.743 111.640 108.800 0.162 0.000 2.220 53 G HA2 -0.292 3.674 3.960 0.011 0.000 0.269 53 G HA3 -0.292 3.674 3.960 0.011 0.000 0.269 53 G C 0.518 175.491 174.900 0.122 0.000 0.977 53 G CA 0.175 45.350 45.100 0.125 0.000 0.634 53 G HN 0.869 nan 8.290 nan 0.000 0.539 54 G N -0.598 108.312 108.800 0.185 0.000 2.606 54 G HA2 0.562 4.528 3.960 0.011 0.000 0.252 54 G HA3 0.562 4.528 3.960 0.011 0.000 0.252 54 G C -0.019 174.858 174.900 -0.039 0.000 1.206 54 G CA -0.452 44.681 45.100 0.056 0.000 0.861 54 G HN 0.512 nan 8.290 nan 0.000 0.561 55 R N -0.042 120.277 120.500 -0.301 0.000 2.538 55 R HA 0.260 4.607 4.340 0.011 0.000 0.292 55 R C -1.780 174.322 176.300 -0.330 0.000 1.008 55 R CA -0.605 55.405 56.100 -0.151 0.000 0.896 55 R CB 2.149 32.425 30.300 -0.039 0.000 1.187 55 R HN 0.575 nan 8.270 nan 0.000 0.440 56 Y N 1.453 121.829 120.300 0.127 0.000 2.328 56 Y HA 0.234 4.807 4.550 0.039 0.000 0.333 56 Y C 0.360 176.267 175.900 0.013 0.000 0.958 56 Y CA -0.753 57.431 58.100 0.139 0.000 1.167 56 Y CB 1.893 40.514 38.460 0.269 0.000 1.151 56 Y HN 0.269 nan 8.280 nan 0.000 0.470 57 Q N 4.155 124.030 119.800 0.125 0.000 2.296 57 Q HA 0.427 4.773 4.340 0.011 0.000 0.262 57 Q C -1.112 174.853 176.000 -0.057 0.000 0.981 57 Q CA -0.216 55.604 55.803 0.028 0.000 0.905 57 Q CB 0.972 29.730 28.738 0.034 0.000 1.186 57 Q HN 0.600 nan 8.270 nan 0.000 0.399 58 L N 2.156 123.298 121.223 -0.134 0.000 2.341 58 L HA 0.406 4.752 4.340 0.011 0.000 0.278 58 L C -0.048 176.741 176.870 -0.135 0.000 1.005 58 L CA -0.568 54.132 54.840 -0.233 0.000 0.818 58 L CB 1.751 43.615 42.059 -0.325 0.000 1.259 58 L HN 0.561 nan 8.230 nan 0.000 0.418 59 E N 4.573 124.702 120.200 -0.119 0.000 2.115 59 E HA 0.340 4.696 4.350 0.011 0.000 0.282 59 E C -1.150 175.390 176.600 -0.100 0.000 0.987 59 E CA -0.588 55.760 56.400 -0.086 0.000 0.797 59 E CB 0.937 30.605 29.700 -0.054 0.000 1.086 59 E HN 0.413 nan 8.360 nan 0.000 0.397 60 I N 4.849 125.358 120.570 -0.101 0.000 2.355 60 I HA 0.313 4.490 4.170 0.011 0.000 0.288 60 I C -0.024 176.025 176.117 -0.114 0.000 0.999 60 I CA -0.634 60.600 61.300 -0.110 0.000 1.163 60 I CB 1.246 39.181 38.000 -0.109 0.000 1.316 60 I HN 0.397 nan 8.210 nan 0.000 0.454 61 K N 6.289 126.619 120.400 -0.117 0.000 2.221 61 K HA 0.617 4.944 4.320 0.011 0.000 0.258 61 K C -0.884 175.622 176.600 -0.157 0.000 0.944 61 K CA -0.868 55.347 56.287 -0.119 0.000 0.823 61 K CB 2.806 35.253 32.500 -0.089 0.000 1.113 61 K HN 0.370 nan 8.250 nan 0.000 0.431 62 I N 4.571 125.039 120.570 -0.171 0.000 2.354 62 I HA 0.282 4.459 4.170 0.011 0.000 0.286 62 I C -2.194 173.856 176.117 -0.113 0.000 1.007 62 I CA -2.809 58.351 61.300 -0.233 0.000 1.167 62 I CB 0.503 38.304 38.000 -0.332 0.000 1.320 62 I HN 0.312 nan 8.210 nan 0.000 0.458 63 P HA 0.253 nan 4.420 nan 0.000 0.276 63 P C 0.847 178.167 177.300 0.034 0.000 1.261 63 P CA -0.443 62.649 63.100 -0.014 0.000 0.800 63 P CB 1.064 32.755 31.700 -0.014 0.000 1.066 64 E N -0.040 120.181 120.200 0.035 0.000 2.219 64 E HA -0.154 4.202 4.350 0.011 0.000 0.198 64 E C 1.099 177.751 176.600 0.087 0.000 0.998 64 E CA 1.982 58.415 56.400 0.055 0.000 0.818 64 E CB -0.626 29.099 29.700 0.042 0.000 0.741 64 E HN 0.621 nan 8.360 nan 0.000 0.477 65 T N -2.485 112.124 114.554 0.091 0.000 3.163 65 T HA 0.009 4.365 4.350 0.011 0.000 0.252 65 T C 0.331 175.107 174.700 0.126 0.000 1.056 65 T CA -0.520 61.654 62.100 0.122 0.000 0.947 65 T CB -0.513 68.422 68.868 0.112 0.000 1.016 65 T HN 0.044 nan 8.240 nan 0.000 0.554 66 Y N 3.778 124.059 120.300 -0.032 0.000 2.511 66 Y HA 0.313 4.871 4.550 0.014 0.000 0.332 66 Y C -1.525 174.283 175.900 -0.153 0.000 1.177 66 Y CA -1.963 56.086 58.100 -0.085 0.000 1.422 66 Y CB 1.251 39.656 38.460 -0.091 0.000 1.271 66 Y HN -0.006 nan 8.280 nan 0.000 0.550 67 P HA 0.005 nan 4.420 nan 0.000 0.245 67 P C 0.741 177.759 177.300 -0.470 0.000 1.206 67 P CA 0.937 63.316 63.100 -1.201 0.000 0.781 67 P CB -0.011 30.989 31.700 -1.166 0.000 0.994 68 F N 0.142 120.119 119.950 0.045 0.000 2.293 68 F HA 0.002 4.537 4.527 0.012 0.000 0.297 68 F C 1.055 177.007 175.800 0.253 0.000 1.089 68 F CA 0.209 58.309 58.000 0.166 0.000 1.377 68 F CB -0.707 38.336 39.000 0.071 0.000 1.051 68 F HN -0.123 nan 8.300 nan 0.000 0.511 69 N N 1.424 120.237 118.700 0.189 0.000 2.487 69 N HA 0.214 4.961 4.740 0.011 0.000 0.292 69 N C -2.539 172.686 175.510 -0.475 0.000 1.108 69 N CA -1.814 51.200 53.050 -0.059 0.000 0.956 69 N CB 0.781 39.249 38.487 -0.031 0.000 1.176 69 N HN -0.221 nan 8.380 nan 0.000 0.484 70 P HA 0.122 nan 4.420 nan 0.000 0.272 70 P C -2.680 174.249 177.300 -0.618 0.000 1.240 70 P CA -0.993 61.145 63.100 -1.603 0.000 0.791 70 P CB -0.163 30.772 31.700 -1.274 0.000 0.978 71 P HA 0.204 nan 4.420 nan 0.000 0.274 71 P C -0.573 176.600 177.300 -0.213 0.000 1.231 71 P CA -0.058 62.889 63.100 -0.254 0.000 0.790 71 P CB 0.531 32.098 31.700 -0.223 0.000 0.951 72 K N 1.335 121.641 120.400 -0.158 0.000 2.267 72 K HA 0.370 4.696 4.320 0.011 0.000 0.282 72 K C -0.638 175.903 176.600 -0.098 0.000 1.078 72 K CA -0.541 55.676 56.287 -0.116 0.000 0.903 72 K CB 0.555 33.001 32.500 -0.091 0.000 1.111 72 K HN 0.208 nan 8.250 nan 0.000 0.475 73 V N 4.002 123.865 119.914 -0.084 0.000 2.459 73 V HA 0.474 4.601 4.120 0.011 0.000 0.295 73 V C -0.095 175.971 176.094 -0.046 0.000 1.029 73 V CA -0.863 61.387 62.300 -0.083 0.000 0.874 73 V CB 1.456 33.223 31.823 -0.094 0.000 0.985 73 V HN 0.680 nan 8.190 nan 0.000 0.438 74 R N 2.890 123.358 120.500 -0.054 0.000 2.725 74 R HA 0.548 4.894 4.340 0.011 0.000 0.277 74 R C -1.682 174.613 176.300 -0.007 0.000 0.987 74 R CA -0.737 55.375 56.100 0.021 0.000 0.901 74 R CB 1.813 32.124 30.300 0.019 0.000 1.207 74 R HN 0.546 nan 8.270 nan 0.000 0.463 75 F N 4.067 124.009 119.950 -0.013 0.000 2.445 75 F HA 0.224 4.752 4.527 0.003 0.000 0.359 75 F C 1.376 177.197 175.800 0.035 0.000 1.101 75 F CA -0.089 57.921 58.000 0.017 0.000 1.177 75 F CB 0.921 39.930 39.000 0.014 0.000 1.110 75 F HN 0.499 nan 8.300 nan 0.000 0.522 76 I N 0.986 121.647 120.570 0.152 0.000 2.339 76 I HA -0.091 4.085 4.170 0.011 0.000 0.245 76 I C 0.961 177.185 176.117 0.178 0.000 1.096 76 I CA 0.705 62.078 61.300 0.122 0.000 1.408 76 I CB -0.245 37.791 38.000 0.059 0.000 1.092 76 I HN 0.400 nan 8.210 nan 0.000 0.423 77 T N 3.883 118.591 114.554 0.256 0.000 2.799 77 T HA 0.089 4.445 4.350 0.011 0.000 0.296 77 T C 0.151 175.069 174.700 0.363 0.000 0.947 77 T CA -0.280 61.996 62.100 0.294 0.000 1.141 77 T CB 0.067 69.137 68.868 0.336 0.000 0.891 77 T HN 0.119 nan 8.240 nan 0.000 0.533 78 K N 2.945 123.447 120.400 0.171 0.000 2.414 78 K HA 0.388 4.714 4.320 0.011 0.000 0.272 78 K C -0.156 176.685 176.600 0.401 0.000 0.993 78 K CA 0.038 56.404 56.287 0.133 0.000 0.964 78 K CB 0.672 32.999 32.500 -0.287 0.000 0.925 78 K HN 0.551 nan 8.250 nan 0.000 0.487 79 I N 1.248 122.039 120.570 0.369 0.000 2.841 79 I HA 0.225 4.401 4.170 0.011 0.000 0.298 79 I C -1.659 174.508 176.117 0.084 0.000 1.304 79 I CA -0.803 60.692 61.300 0.325 0.000 1.019 79 I CB 1.719 39.635 38.000 -0.140 0.000 1.282 79 I HN 0.739 nan 8.210 nan 0.000 0.432 80 W N 7.952 129.152 121.300 -0.167 0.000 2.298 80 W HA 0.434 5.096 4.660 0.004 0.000 0.327 80 W C -1.635 174.929 176.519 0.074 0.000 0.988 80 W CA -0.331 56.753 57.345 -0.436 0.000 1.448 80 W CB 0.657 29.590 29.460 -0.879 0.000 1.243 80 W HN 0.648 nan 8.180 nan 0.000 0.388 81 H N 5.682 124.638 119.070 -0.190 0.000 3.029 81 H HA 0.264 4.828 4.556 0.012 0.000 0.358 81 H C -2.073 173.105 175.328 -0.250 0.000 1.129 81 H CA -1.362 54.674 56.048 -0.021 0.000 1.230 81 H CB 2.686 32.333 29.762 -0.191 0.000 1.827 81 H HN -0.022 nan 8.280 nan 0.000 0.530 82 P HA -0.014 nan 4.420 nan 0.000 0.225 82 P C -0.061 177.102 177.300 -0.228 0.000 1.148 82 P CA 1.134 63.974 63.100 -0.433 0.000 0.779 82 P CB 0.262 31.561 31.700 -0.669 0.000 0.780 83 N N -1.579 117.149 118.700 0.047 0.000 2.203 83 N HA 0.181 4.927 4.740 0.011 0.000 0.207 83 N C -0.335 175.153 175.510 -0.037 0.000 1.130 83 N CA -0.065 53.008 53.050 0.037 0.000 0.861 83 N CB 0.238 38.778 38.487 0.088 0.000 1.005 83 N HN 0.059 nan 8.380 nan 0.000 0.507 84 I N -0.441 120.074 120.570 -0.092 0.000 2.545 84 I HA 0.167 4.343 4.170 0.011 0.000 0.292 84 I C -0.068 175.940 176.117 -0.183 0.000 1.040 84 I CA -0.821 60.360 61.300 -0.199 0.000 1.068 84 I CB 2.027 39.752 38.000 -0.460 0.000 1.251 84 I HN -0.194 nan 8.210 nan 0.000 0.424 85 S N 2.924 118.550 115.700 -0.123 0.000 2.509 85 S HA 0.021 4.497 4.470 0.011 0.000 0.287 85 S C 1.469 176.015 174.600 -0.090 0.000 1.248 85 S CA 0.198 58.337 58.200 -0.101 0.000 1.089 85 S CB 0.266 63.440 63.200 -0.044 0.000 0.900 85 S HN 0.791 nan 8.310 nan 0.000 0.496 86 S N 4.300 119.925 115.700 -0.124 0.000 2.465 86 S HA -0.072 4.404 4.470 0.011 0.000 0.241 86 S C 1.358 176.051 174.600 0.155 0.000 1.000 86 S CA 1.080 59.266 58.200 -0.023 0.000 0.964 86 S CB -0.221 62.916 63.200 -0.105 0.000 0.763 86 S HN 0.571 nan 8.310 nan 0.000 0.512 87 V N 1.768 121.733 119.914 0.085 0.000 2.627 87 V HA 0.031 4.157 4.120 0.011 0.000 0.239 87 V C 2.847 178.981 176.094 0.067 0.000 1.077 87 V CA 1.632 63.989 62.300 0.095 0.000 1.103 87 V CB -0.282 31.582 31.823 0.069 0.000 0.802 87 V HN 0.791 nan 8.190 nan 0.000 0.482 88 T N -3.072 111.509 114.554 0.045 0.000 3.014 88 T HA 0.286 4.642 4.350 0.011 0.000 0.250 88 T C 1.573 176.311 174.700 0.064 0.000 1.060 88 T CA 1.022 63.148 62.100 0.044 0.000 1.040 88 T CB 0.775 69.659 68.868 0.027 0.000 0.971 88 T HN 0.988 nan 8.240 nan 0.000 0.497 89 G N 1.728 110.568 108.800 0.066 0.000 2.162 89 G HA2 -0.083 3.884 3.960 0.011 0.000 0.260 89 G HA3 -0.083 3.884 3.960 0.011 0.000 0.260 89 G C 0.381 175.352 174.900 0.117 0.000 0.976 89 G CA 0.036 45.208 45.100 0.118 0.000 0.655 89 G HN 1.250 nan 8.290 nan 0.000 0.533 90 A N -0.317 122.534 122.820 0.051 0.000 2.531 90 A HA 0.552 4.878 4.320 0.011 0.000 0.236 90 A C 0.628 178.230 177.584 0.029 0.000 1.062 90 A CA 0.674 52.731 52.037 0.034 0.000 0.760 90 A CB 0.198 19.201 19.000 0.006 0.000 0.995 90 A HN 0.901 nan 8.150 nan 0.000 0.501 91 I N 0.829 121.423 120.570 0.039 0.000 2.562 91 I HA 0.364 4.540 4.170 0.011 0.000 0.301 91 I C -0.219 175.897 176.117 -0.002 0.000 1.003 91 I CA -0.428 60.890 61.300 0.031 0.000 1.127 91 I CB 1.960 40.014 38.000 0.090 0.000 1.304 91 I HN 0.637 nan 8.210 nan 0.000 0.446 92 C N 7.705 126.994 119.300 -0.019 0.000 2.409 92 C HA 0.672 5.138 4.460 0.011 0.000 0.297 92 C C -0.881 174.102 174.990 -0.012 0.000 1.083 92 C CA -0.411 58.595 59.018 -0.019 0.000 1.515 92 C CB -0.577 27.142 27.740 -0.034 0.000 1.869 92 C HN 0.618 nan 8.230 nan 0.000 0.413 93 L N 6.511 127.736 121.223 0.003 0.000 2.386 93 L HA 0.564 4.910 4.340 0.011 0.000 0.271 93 L C 1.242 178.131 176.870 0.033 0.000 0.993 93 L CA 0.239 55.088 54.840 0.015 0.000 0.819 93 L CB 1.354 43.427 42.059 0.023 0.000 1.294 93 L HN 0.726 nan 8.230 nan 0.000 0.414 94 D N 4.277 124.698 120.400 0.035 0.000 2.133 94 D HA -0.283 4.363 4.640 0.011 0.000 0.195 94 D C 1.444 177.797 176.300 0.088 0.000 0.997 94 D CA 2.532 56.561 54.000 0.049 0.000 0.840 94 D CB -0.444 40.379 40.800 0.037 0.000 0.947 94 D HN 0.767 nan 8.370 nan 0.000 0.452 95 I N -2.763 117.871 120.570 0.108 0.000 3.291 95 I HA 0.102 4.278 4.170 0.011 0.000 0.279 95 I C 1.600 177.891 176.117 0.290 0.000 1.294 95 I CA 0.349 61.761 61.300 0.186 0.000 1.428 95 I CB -0.189 37.909 38.000 0.164 0.000 1.070 95 I HN -0.128 nan 8.210 nan 0.000 0.478 96 L N 0.234 121.552 121.223 0.159 0.000 2.818 96 L HA 0.375 4.721 4.340 0.011 0.000 0.243 96 L C 1.167 178.053 176.870 0.027 0.000 1.185 96 L CA 0.130 55.007 54.840 0.062 0.000 0.988 96 L CB -0.027 42.032 42.059 0.000 0.000 1.292 96 L HN 0.229 nan 8.230 nan 0.000 0.519 97 K N 0.069 120.528 120.400 0.100 0.000 3.668 97 K HA 0.125 4.451 4.320 0.011 0.000 0.305 97 K C -0.208 176.463 176.600 0.118 0.000 1.158 97 K CA 0.274 56.602 56.287 0.069 0.000 1.442 97 K CB 0.437 32.965 32.500 0.046 0.000 3.241 97 K HN 0.089 nan 8.250 nan 0.000 0.985 98 D N -0.006 120.453 120.400 0.099 0.000 2.463 98 D HA 0.079 4.725 4.640 0.011 0.000 0.224 98 D C 0.653 177.011 176.300 0.096 0.000 1.174 98 D CA -0.009 54.050 54.000 0.098 0.000 0.829 98 D CB 1.128 41.964 40.800 0.060 0.000 0.993 98 D HN 0.072 nan 8.370 nan 0.000 0.497 99 Q N -0.346 119.526 119.800 0.121 0.000 2.164 99 Q HA 0.156 4.502 4.340 0.011 0.000 0.226 99 Q C -0.838 175.231 176.000 0.115 0.000 0.813 99 Q CA -0.586 55.269 55.803 0.087 0.000 0.978 99 Q CB 0.230 29.006 28.738 0.063 0.000 1.149 99 Q HN 0.480 nan 8.270 nan 0.000 0.489 100 W N 1.363 122.672 121.300 0.015 0.000 2.223 100 W HA 0.418 5.085 4.660 0.011 0.000 0.334 100 W C -1.047 175.482 176.519 0.017 0.000 1.334 100 W CA 0.580 57.935 57.345 0.017 0.000 1.246 100 W CB 0.246 29.721 29.460 0.024 0.000 1.184 100 W HN 0.150 nan 8.180 nan 0.000 0.563 101 A N 4.809 126.988 122.820 -1.068 0.000 2.393 101 A HA 0.595 4.921 4.320 0.011 0.000 0.306 101 A C 0.445 177.095 177.584 -1.557 0.000 1.050 101 A CA -0.015 51.410 52.037 -1.020 0.000 0.724 101 A CB 1.442 20.157 19.000 -0.474 0.000 1.248 101 A HN 1.093 nan 8.150 nan 0.000 0.424 102 A N 1.552 123.823 122.820 -0.915 0.000 2.084 102 A HA 0.127 4.453 4.320 0.011 0.000 0.221 102 A C 1.934 179.247 177.584 -0.453 0.000 1.161 102 A CA 2.329 54.029 52.037 -0.562 0.000 0.653 102 A CB -0.486 18.399 19.000 -0.191 0.000 0.802 102 A HN 1.904 nan 8.150 nan 0.000 0.457 103 A N -1.320 121.268 122.820 -0.388 0.000 2.235 103 A HA 0.375 4.702 4.320 0.011 0.000 0.208 103 A C 0.965 178.416 177.584 -0.220 0.000 1.172 103 A CA 0.001 51.897 52.037 -0.236 0.000 0.786 103 A CB -0.445 18.454 19.000 -0.168 0.000 0.804 103 A HN 0.522 nan 8.150 nan 0.000 0.479 104 M N 1.962 121.346 119.600 -0.360 0.000 2.143 104 M HA 0.162 4.648 4.480 0.011 0.000 0.348 104 M C 0.924 177.247 176.300 0.039 0.000 1.375 104 M CA -0.225 54.961 55.300 -0.191 0.000 1.124 104 M CB 1.014 33.442 32.600 -0.286 0.000 1.669 104 M HN 0.449 nan 8.290 nan 0.000 0.469 105 T N 0.389 114.983 114.554 0.067 0.000 2.698 105 T HA 0.271 4.627 4.350 0.011 0.000 0.295 105 T C 1.125 175.927 174.700 0.170 0.000 1.007 105 T CA -0.653 61.521 62.100 0.123 0.000 0.980 105 T CB 0.638 69.548 68.868 0.071 0.000 1.036 105 T HN 0.661 nan 8.240 nan 0.000 0.526 106 L N -0.319 120.994 121.223 0.150 0.000 2.217 106 L HA 0.077 4.423 4.340 0.011 0.000 0.211 106 L C 3.147 180.070 176.870 0.088 0.000 1.107 106 L CA 0.983 55.895 54.840 0.120 0.000 0.783 106 L CB -0.592 41.525 42.059 0.097 0.000 0.919 106 L HN 0.747 nan 8.230 nan 0.000 0.442 107 R N 0.102 120.649 120.500 0.077 0.000 2.062 107 R HA -0.142 4.204 4.340 0.011 0.000 0.231 107 R C 2.253 178.586 176.300 0.054 0.000 1.136 107 R CA 1.967 58.101 56.100 0.057 0.000 0.948 107 R CB -0.308 30.018 30.300 0.043 0.000 0.845 107 R HN 0.128 nan 8.270 nan 0.000 0.430 108 T N 0.629 115.218 114.554 0.059 0.000 2.720 108 T HA -0.121 4.235 4.350 0.011 0.000 0.268 108 T C 1.794 176.539 174.700 0.074 0.000 1.037 108 T CA 1.538 63.671 62.100 0.056 0.000 1.144 108 T CB -0.148 68.745 68.868 0.042 0.000 0.864 108 T HN 0.058 nan 8.240 nan 0.000 0.444 109 V N 1.277 121.254 119.914 0.105 0.000 2.295 109 V HA -0.139 3.987 4.120 0.011 0.000 0.246 109 V C 2.458 178.586 176.094 0.055 0.000 1.049 109 V CA 1.597 63.962 62.300 0.107 0.000 1.024 109 V CB -0.598 31.304 31.823 0.132 0.000 0.648 109 V HN 0.438 nan 8.190 nan 0.000 0.447 110 L N -0.892 120.356 121.223 0.041 0.000 2.093 110 L HA -0.160 4.186 4.340 0.011 0.000 0.208 110 L C 2.346 179.230 176.870 0.024 0.000 1.085 110 L CA 1.375 56.225 54.840 0.016 0.000 0.755 110 L CB -0.476 41.594 42.059 0.019 0.000 0.904 110 L HN 0.292 nan 8.230 nan 0.000 0.435 111 L N -1.274 119.970 121.223 0.035 0.000 2.093 111 L HA -0.148 4.198 4.340 0.011 0.000 0.208 111 L C 2.668 179.559 176.870 0.035 0.000 1.085 111 L CA 0.864 55.726 54.840 0.037 0.000 0.755 111 L CB -0.483 41.598 42.059 0.037 0.000 0.904 111 L HN 0.188 nan 8.230 nan 0.000 0.435 112 S N 0.227 115.950 115.700 0.038 0.000 2.368 112 S HA -0.120 4.356 4.470 0.011 0.000 0.225 112 S C 1.993 176.608 174.600 0.024 0.000 1.030 112 S CA 1.116 59.338 58.200 0.037 0.000 0.999 112 S CB -0.273 62.957 63.200 0.050 0.000 0.844 112 S HN 0.287 nan 8.310 nan 0.000 0.459 113 L N 1.307 122.540 121.223 0.017 0.000 2.083 113 L HA -0.163 4.184 4.340 0.011 0.000 0.209 113 L C 2.772 179.636 176.870 -0.010 0.000 1.083 113 L CA 1.185 56.026 54.840 0.002 0.000 0.752 113 L CB -0.461 41.591 42.059 -0.012 0.000 0.899 113 L HN 0.369 nan 8.230 nan 0.000 0.433 114 Q N -0.669 119.137 119.800 0.011 0.000 2.170 114 Q HA -0.185 4.161 4.340 0.011 0.000 0.203 114 Q C 2.370 178.390 176.000 0.033 0.000 0.976 114 Q CA 1.491 57.309 55.803 0.025 0.000 0.858 114 Q CB -0.116 28.653 28.738 0.052 0.000 0.907 114 Q HN 0.583 nan 8.270 nan 0.000 0.433 115 A N 0.612 123.452 122.820 0.034 0.000 1.929 115 A HA -0.132 4.194 4.320 0.011 0.000 0.216 115 A C 1.969 179.582 177.584 0.049 0.000 1.176 115 A CA 0.768 52.834 52.037 0.048 0.000 0.628 115 A CB -0.449 18.576 19.000 0.043 0.000 0.816 115 A HN 0.341 nan 8.150 nan 0.000 0.444 116 L N 0.026 121.257 121.223 0.013 0.000 2.083 116 L HA -0.070 4.277 4.340 0.011 0.000 0.209 116 L C 2.076 178.957 176.870 0.020 0.000 1.083 116 L CA 1.519 56.359 54.840 0.000 0.000 0.752 116 L CB -0.509 41.512 42.059 -0.064 0.000 0.899 116 L HN 0.392 nan 8.230 nan 0.000 0.433 117 L N -0.604 120.572 121.223 -0.079 0.000 2.265 117 L HA -0.133 4.214 4.340 0.011 0.000 0.215 117 L C 2.114 179.163 176.870 0.297 0.000 1.117 117 L CA 1.033 55.857 54.840 -0.027 0.000 0.782 117 L CB -0.731 41.203 42.059 -0.209 0.000 0.914 117 L HN 0.438 nan 8.230 nan 0.000 0.441 118 A N -0.839 122.111 122.820 0.217 0.000 2.348 118 A HA 0.572 4.898 4.320 0.011 0.000 0.224 118 A C 0.865 178.566 177.584 0.195 0.000 1.227 118 A CA 0.543 52.716 52.037 0.226 0.000 0.885 118 A CB 0.183 19.280 19.000 0.162 0.000 0.933 118 A HN 0.212 nan 8.150 nan 0.000 0.506 119 A N 0.094 123.027 122.820 0.189 0.000 2.839 119 A HA 0.652 4.978 4.320 0.011 0.000 0.303 119 A C 0.120 177.761 177.584 0.095 0.000 1.181 119 A CA 0.184 52.298 52.037 0.128 0.000 0.808 119 A CB -0.419 18.633 19.000 0.087 0.000 1.391 119 A HN 1.179 nan 8.150 nan 0.000 0.433 120 A N 1.036 123.866 122.820 0.017 0.000 2.425 120 A HA 0.588 4.914 4.320 0.011 0.000 0.242 120 A C 0.225 177.675 177.584 -0.223 0.000 1.077 120 A CA 0.118 52.019 52.037 -0.227 0.000 0.781 120 A CB 0.191 18.705 19.000 -0.811 0.000 1.020 120 A HN 0.652 nan 8.150 nan 0.000 0.494 121 E N 1.338 121.400 120.200 -0.229 0.000 2.969 121 E HA 0.257 4.613 4.350 0.011 0.000 0.213 121 E C -1.930 174.520 176.600 -0.250 0.000 1.107 121 E CA -1.584 54.707 56.400 -0.182 0.000 1.007 121 E CB 0.940 30.586 29.700 -0.090 0.000 1.326 121 E HN 0.448 nan 8.360 nan 0.000 0.432 122 P HA -0.077 nan 4.420 nan 0.000 0.230 122 P C -0.060 177.136 177.300 -0.174 0.000 1.158 122 P CA 0.724 63.617 63.100 -0.345 0.000 0.769 122 P CB 0.513 31.992 31.700 -0.369 0.000 0.807 123 D N -0.520 119.806 120.400 -0.123 0.000 2.328 123 D HA 0.004 4.650 4.640 0.011 0.000 0.226 123 D C 0.286 176.543 176.300 -0.072 0.000 1.066 123 D CA 0.827 54.781 54.000 -0.077 0.000 0.861 123 D CB -0.204 40.566 40.800 -0.050 0.000 0.912 123 D HN 0.148 nan 8.370 nan 0.000 0.521 124 D N 0.593 120.939 120.400 -0.091 0.000 2.586 124 D HA 0.126 4.772 4.640 0.011 0.000 0.254 124 D C -2.887 173.358 176.300 -0.092 0.000 1.248 124 D CA -1.451 52.504 54.000 -0.074 0.000 0.843 124 D CB 1.654 42.422 40.800 -0.054 0.000 1.332 124 D HN -0.048 nan 8.370 nan 0.000 0.523 125 P HA 0.278 nan 4.420 nan 0.000 0.290 125 P C 0.304 177.543 177.300 -0.103 0.000 1.275 125 P CA -0.324 62.700 63.100 -0.127 0.000 0.841 125 P CB 2.414 34.031 31.700 -0.140 0.000 1.042 126 Q N 0.833 120.565 119.800 -0.113 0.000 2.250 126 Q HA 0.056 4.403 4.340 0.011 0.000 0.200 126 Q C -0.036 175.893 176.000 -0.118 0.000 0.941 126 Q CA 1.318 57.062 55.803 -0.098 0.000 0.872 126 Q CB 0.104 28.789 28.738 -0.088 0.000 0.965 126 Q HN 0.416 nan 8.270 nan 0.000 0.480 127 D N -0.638 119.661 120.400 -0.168 0.000 2.440 127 D HA 0.316 4.962 4.640 0.011 0.000 0.239 127 D C 0.040 176.227 176.300 -0.189 0.000 1.084 127 D CA 0.197 54.079 54.000 -0.196 0.000 0.843 127 D CB 1.632 42.251 40.800 -0.302 0.000 1.097 127 D HN 0.235 nan 8.370 nan 0.000 0.531 128 A N 3.481 126.225 122.820 -0.127 0.000 1.851 128 A HA -0.154 4.172 4.320 0.011 0.000 0.216 128 A C 2.180 179.708 177.584 -0.094 0.000 1.195 128 A CA 1.512 53.492 52.037 -0.095 0.000 0.622 128 A CB -0.621 18.343 19.000 -0.059 0.000 0.831 128 A HN 0.507 nan 8.150 nan 0.000 0.444 129 V N -0.301 119.560 119.914 -0.088 0.000 2.332 129 V HA -0.259 3.867 4.120 0.011 0.000 0.248 129 V C 2.562 178.609 176.094 -0.078 0.000 1.055 129 V CA 2.118 64.393 62.300 -0.041 0.000 1.038 129 V CB -0.916 30.916 31.823 0.014 0.000 0.651 129 V HN 0.386 nan 8.190 nan 0.000 0.450 130 V N 0.176 119.909 119.914 -0.301 0.000 2.323 130 V HA -0.187 3.939 4.120 0.011 0.000 0.244 130 V C 2.737 178.715 176.094 -0.193 0.000 1.041 130 V CA 1.810 63.836 62.300 -0.457 0.000 1.025 130 V CB -1.225 29.976 31.823 -1.037 0.000 0.656 130 V HN 0.537 nan 8.190 nan 0.000 0.451 131 A N 0.731 123.416 122.820 -0.226 0.000 1.917 131 A HA -0.341 3.985 4.320 0.011 0.000 0.219 131 A C 2.072 179.624 177.584 -0.053 0.000 1.182 131 A CA 2.637 54.560 52.037 -0.190 0.000 0.633 131 A CB -0.949 17.935 19.000 -0.192 0.000 0.819 131 A HN 0.626 nan 8.150 nan 0.000 0.448 132 N N -0.749 117.937 118.700 -0.024 0.000 2.188 132 N HA -0.175 4.571 4.740 0.011 0.000 0.184 132 N C 1.889 177.448 175.510 0.082 0.000 1.018 132 N CA 1.712 54.777 53.050 0.025 0.000 0.858 132 N CB -0.316 38.182 38.487 0.020 0.000 0.989 132 N HN 0.632 nan 8.380 nan 0.000 0.426 133 Q N -1.368 118.514 119.800 0.138 0.000 2.167 133 Q HA -0.193 4.153 4.340 0.011 0.000 0.202 133 Q C 1.541 177.689 176.000 0.247 0.000 0.970 133 Q CA 1.073 57.026 55.803 0.250 0.000 0.855 133 Q CB -0.146 28.852 28.738 0.434 0.000 0.911 133 Q HN 0.576 nan 8.270 nan 0.000 0.438 134 Y N 0.953 121.240 120.300 -0.020 0.000 2.089 134 Y HA -0.247 4.308 4.550 0.009 0.000 0.282 134 Y C 2.362 178.172 175.900 -0.149 0.000 1.139 134 Y CA 1.731 59.663 58.100 -0.281 0.000 1.123 134 Y CB 0.046 38.103 38.460 -0.671 0.000 0.980 134 Y HN -0.114 nan 8.280 nan 0.000 0.493 135 K N -0.046 120.411 120.400 0.096 0.000 1.984 135 K HA -0.155 4.171 4.320 0.011 0.000 0.209 135 K C 1.988 178.588 176.600 -0.000 0.000 1.046 135 K CA 1.628 57.941 56.287 0.043 0.000 0.934 135 K CB -0.346 32.189 32.500 0.059 0.000 0.717 135 K HN 0.408 nan 8.250 nan 0.000 0.438 136 Q N 0.205 120.021 119.800 0.028 0.000 2.124 136 Q HA -0.112 4.235 4.340 0.011 0.000 0.202 136 Q C 0.522 176.542 176.000 0.032 0.000 0.977 136 Q CA 0.955 56.776 55.803 0.031 0.000 0.850 136 Q CB -0.133 28.634 28.738 0.048 0.000 0.901 136 Q HN 0.155 nan 8.270 nan 0.000 0.429 137 N N -0.743 117.985 118.700 0.047 0.000 2.722 137 N HA 0.164 4.910 4.740 0.011 0.000 0.242 137 N C -2.372 173.173 175.510 0.058 0.000 1.398 137 N CA -1.646 51.440 53.050 0.061 0.000 0.755 137 N CB 1.217 39.771 38.487 0.111 0.000 1.268 137 N HN -0.243 nan 8.380 nan 0.000 0.522 138 P HA -0.159 nan 4.420 nan 0.000 0.216 138 P C 1.081 178.404 177.300 0.038 0.000 1.153 138 P CA 1.172 64.207 63.100 -0.109 0.000 0.858 138 P CB 0.557 32.151 31.700 -0.176 0.000 0.789 139 E N -0.708 119.510 120.200 0.029 0.000 2.072 139 E HA -0.165 4.191 4.350 0.011 0.000 0.191 139 E C 2.020 178.654 176.600 0.056 0.000 0.985 139 E CA 1.165 57.580 56.400 0.025 0.000 0.801 139 E CB -1.019 28.680 29.700 -0.002 0.000 0.750 139 E HN 0.105 nan 8.360 nan 0.000 0.452 140 M N -0.791 118.880 119.600 0.119 0.000 2.159 140 M HA -0.109 4.378 4.480 0.011 0.000 0.263 140 M C 1.919 178.369 176.300 0.250 0.000 1.063 140 M CA 1.474 56.891 55.300 0.194 0.000 1.110 140 M CB -0.204 32.552 32.600 0.261 0.000 1.374 140 M HN 0.267 nan 8.290 nan 0.000 0.411 141 F N 1.032 121.072 119.950 0.150 0.000 2.134 141 F HA -0.181 4.353 4.527 0.012 0.000 0.299 141 F C 1.955 177.856 175.800 0.168 0.000 1.097 141 F CA 1.776 59.915 58.000 0.231 0.000 1.264 141 F CB -0.233 38.870 39.000 0.172 0.000 1.001 141 F HN 0.027 nan 8.300 nan 0.000 0.479 142 K N -0.248 120.183 120.400 0.053 0.000 2.057 142 K HA -0.193 4.133 4.320 0.011 0.000 0.207 142 K C 2.155 178.640 176.600 -0.191 0.000 1.049 142 K CA 1.536 57.760 56.287 -0.105 0.000 0.931 142 K CB -0.210 32.292 32.500 0.004 0.000 0.714 142 K HN 0.289 nan 8.250 nan 0.000 0.440 143 Q N 0.020 119.735 119.800 -0.142 0.000 2.079 143 Q HA -0.089 4.257 4.340 0.011 0.000 0.200 143 Q C 2.201 178.150 176.000 -0.086 0.000 0.974 143 Q CA 1.610 57.276 55.803 -0.227 0.000 0.840 143 Q CB -0.602 27.837 28.738 -0.498 0.000 0.898 143 Q HN 0.314 nan 8.270 nan 0.000 0.430 144 T N 1.516 116.101 114.554 0.052 0.000 2.708 144 T HA -0.132 4.224 4.350 0.011 0.000 0.266 144 T C 1.864 176.497 174.700 -0.111 0.000 1.037 144 T CA 1.617 63.748 62.100 0.052 0.000 1.146 144 T CB -0.326 68.462 68.868 -0.134 0.000 0.865 144 T HN 0.416 nan 8.240 nan 0.000 0.435 145 A N 1.427 124.078 122.820 -0.281 0.000 1.902 145 A HA -0.101 4.225 4.320 0.011 0.000 0.217 145 A C 2.350 179.945 177.584 0.017 0.000 1.181 145 A CA 1.536 53.475 52.037 -0.163 0.000 0.623 145 A CB -0.553 18.123 19.000 -0.541 0.000 0.818 145 A HN 0.361 nan 8.150 nan 0.000 0.443 146 R N -1.115 119.341 120.500 -0.074 0.000 2.096 146 R HA -0.092 4.255 4.340 0.011 0.000 0.235 146 R C 2.139 178.520 176.300 0.135 0.000 1.127 146 R CA 1.432 57.529 56.100 -0.004 0.000 0.968 146 R CB -0.391 29.855 30.300 -0.090 0.000 0.861 146 R HN 0.557 nan 8.270 nan 0.000 0.440 147 L N -0.322 121.007 121.223 0.177 0.000 2.017 147 L HA -0.145 4.201 4.340 0.011 0.000 0.208 147 L C 1.603 178.681 176.870 0.347 0.000 1.073 147 L CA 1.661 56.652 54.840 0.252 0.000 0.745 147 L CB -0.358 41.879 42.059 0.296 0.000 0.894 147 L HN 0.161 nan 8.230 nan 0.000 0.432 148 W N -0.033 121.389 121.300 0.205 0.000 2.358 148 W HA -0.104 4.559 4.660 0.004 0.000 0.303 148 W C 2.704 179.439 176.519 0.360 0.000 1.208 148 W CA 1.779 59.345 57.345 0.369 0.000 1.274 148 W CB -1.175 28.572 29.460 0.478 0.000 1.138 148 W HN 0.295 nan 8.180 nan 0.000 0.515 149 A N -0.515 122.645 122.820 0.567 0.000 1.917 149 A HA -0.318 4.008 4.320 0.011 0.000 0.219 149 A C 1.804 179.541 177.584 0.255 0.000 1.182 149 A CA 2.356 54.661 52.037 0.448 0.000 0.633 149 A CB -1.303 17.949 19.000 0.420 0.000 0.819 149 A HN 0.489 nan 8.150 nan 0.000 0.448 150 H N -0.563 118.583 119.070 0.126 0.000 2.293 150 H HA -0.068 4.501 4.556 0.021 0.000 0.300 150 H C 2.049 177.350 175.328 -0.046 0.000 1.082 150 H CA 2.394 58.460 56.048 0.030 0.000 1.308 150 H CB -0.377 29.386 29.762 0.002 0.000 1.375 150 H HN 0.212 nan 8.280 nan 0.000 0.495 151 V N -0.362 119.364 119.914 -0.314 0.000 2.379 151 V HA -0.154 3.973 4.120 0.011 0.000 0.245 151 V C 1.543 177.285 176.094 -0.587 0.000 1.044 151 V CA 1.810 63.741 62.300 -0.616 0.000 1.036 151 V CB -0.620 30.766 31.823 -0.729 0.000 0.664 151 V HN 0.554 nan 8.190 nan 0.000 0.453 152 Y N 0.324 120.585 120.300 -0.065 0.000 2.436 152 Y HA 0.492 5.036 4.550 -0.010 0.000 0.288 152 Y C 2.354 178.227 175.900 -0.045 0.000 1.112 152 Y CA 0.807 58.894 58.100 -0.022 0.000 1.220 152 Y CB -0.106 38.407 38.460 0.088 0.000 1.073 152 Y HN 0.321 nan 8.280 nan 0.000 0.552 153 A N -0.375 122.485 122.820 0.067 0.000 2.430 153 A HA 0.497 4.823 4.320 0.011 0.000 0.243 153 A C 1.653 179.162 177.584 -0.124 0.000 1.254 153 A CA 0.468 52.415 52.037 -0.150 0.000 0.914 153 A CB -0.726 17.944 19.000 -0.550 0.000 0.998 153 A HN 0.499 nan 8.150 nan 0.000 0.515 154 G N -0.918 107.829 108.800 -0.088 0.000 2.176 154 G HA2 0.080 4.046 3.960 0.011 0.000 0.252 154 G HA3 0.080 4.046 3.960 0.011 0.000 0.252 154 G C 0.397 175.305 174.900 0.013 0.000 1.024 154 G CA 0.437 45.496 45.100 -0.068 0.000 0.755 154 G HN 1.596 nan 8.290 nan 0.000 0.507 155 A N 0.038 122.903 122.820 0.074 0.000 2.340 155 A HA 0.784 5.110 4.320 0.011 0.000 0.268 155 A C -1.341 176.382 177.584 0.232 0.000 1.100 155 A CA -1.252 50.871 52.037 0.144 0.000 0.803 155 A CB 0.592 19.695 19.000 0.171 0.000 1.043 155 A HN 0.175 nan 8.150 nan 0.000 0.488 156 P HA 0.009 nan 4.420 nan 0.000 0.266 156 P C 0.262 177.549 177.300 -0.022 0.000 1.186 156 P CA 0.135 63.285 63.100 0.083 0.000 0.767 156 P CB 0.362 32.081 31.700 0.031 0.000 0.820 157 V N 3.001 122.775 119.914 -0.233 0.000 3.032 157 V HA -0.001 4.126 4.120 0.011 0.000 0.307 157 V C 0.996 176.842 176.094 -0.414 0.000 1.097 157 V CA 0.883 62.745 62.300 -0.730 0.000 1.191 157 V CB 1.094 32.556 31.823 -0.603 0.000 0.964 157 V HN 0.712 nan 8.190 nan 0.000 0.494 158 S N 3.495 118.936 115.700 -0.432 0.000 2.337 158 S HA 0.296 4.773 4.470 0.011 0.000 0.258 158 S C 0.475 174.928 174.600 -0.246 0.000 1.178 158 S CA 0.313 58.367 58.200 -0.245 0.000 1.023 158 S CB 1.129 64.235 63.200 -0.155 0.000 1.136 158 S HN 1.042 nan 8.310 nan 0.000 0.458 159 S N 1.906 117.429 115.700 -0.295 0.000 2.474 159 S HA 0.360 4.837 4.470 0.011 0.000 0.276 159 S C -1.787 172.660 174.600 -0.255 0.000 1.227 159 S CA -1.608 56.381 58.200 -0.351 0.000 1.050 159 S CB 0.730 63.538 63.200 -0.653 0.000 0.939 159 S HN 0.416 nan 8.310 nan 0.000 0.490 160 P HA -0.176 nan 4.420 nan 0.000 0.218 160 P C 1.020 178.273 177.300 -0.079 0.000 1.154 160 P CA 1.317 64.350 63.100 -0.112 0.000 0.872 160 P CB 0.154 31.796 31.700 -0.097 0.000 0.790 161 E N -1.610 118.521 120.200 -0.115 0.000 2.033 161 E HA -0.221 4.135 4.350 0.011 0.000 0.199 161 E C 2.133 178.793 176.600 0.101 0.000 1.011 161 E CA 1.425 57.810 56.400 -0.025 0.000 0.815 161 E CB -1.031 28.625 29.700 -0.074 0.000 0.755 161 E HN 0.306 nan 8.360 nan 0.000 0.451 162 Y N 0.174 120.291 120.300 -0.306 0.000 2.181 162 Y HA -0.164 4.391 4.550 0.008 0.000 0.288 162 Y C 2.754 178.622 175.900 -0.052 0.000 1.146 162 Y CA 1.450 59.292 58.100 -0.430 0.000 1.164 162 Y CB -1.283 36.633 38.460 -0.907 0.000 0.982 162 Y HN 0.168 nan 8.280 nan 0.000 0.515 163 T N -0.582 114.033 114.554 0.103 0.000 2.857 163 T HA -0.113 4.243 4.350 0.011 0.000 0.266 163 T C 2.086 176.837 174.700 0.084 0.000 1.048 163 T CA 1.108 63.262 62.100 0.089 0.000 1.139 163 T CB -0.008 68.878 68.868 0.030 0.000 0.874 163 T HN 0.065 nan 8.240 nan 0.000 0.455 164 K N 1.107 121.547 120.400 0.067 0.000 2.044 164 K HA -0.101 4.226 4.320 0.011 0.000 0.210 164 K C 2.387 179.042 176.600 0.091 0.000 1.049 164 K CA 1.543 57.868 56.287 0.062 0.000 0.927 164 K CB -0.295 32.234 32.500 0.048 0.000 0.713 164 K HN 0.484 nan 8.250 nan 0.000 0.443 165 K N 0.340 120.822 120.400 0.137 0.000 2.097 165 K HA -0.085 4.241 4.320 0.011 0.000 0.206 165 K C 2.300 178.987 176.600 0.145 0.000 1.049 165 K CA 1.195 57.578 56.287 0.160 0.000 0.933 165 K CB -0.204 32.445 32.500 0.247 0.000 0.717 165 K HN 0.106 nan 8.250 nan 0.000 0.442 166 I N 1.271 121.941 120.570 0.167 0.000 2.133 166 I HA -0.231 3.945 4.170 0.011 0.000 0.238 166 I C 2.343 178.510 176.117 0.083 0.000 1.074 166 I CA 1.163 62.534 61.300 0.119 0.000 1.342 166 I CB -0.234 37.839 38.000 0.121 0.000 1.053 166 I HN 0.096 nan 8.210 nan 0.000 0.404 167 E N 0.836 121.079 120.200 0.071 0.000 2.209 167 E HA -0.206 4.151 4.350 0.011 0.000 0.196 167 E C 1.805 178.436 176.600 0.053 0.000 0.993 167 E CA 1.092 57.522 56.400 0.050 0.000 0.819 167 E CB -0.485 29.237 29.700 0.037 0.000 0.745 167 E HN 0.593 nan 8.360 nan 0.000 0.477 168 N N 0.148 118.888 118.700 0.066 0.000 2.142 168 N HA -0.089 4.657 4.740 0.011 0.000 0.186 168 N C 2.008 177.571 175.510 0.089 0.000 1.023 168 N CA 0.596 53.685 53.050 0.067 0.000 0.852 168 N CB 0.017 38.547 38.487 0.071 0.000 0.998 168 N HN 0.086 nan 8.380 nan 0.000 0.424 169 L N 0.206 121.501 121.223 0.119 0.000 2.179 169 L HA -0.061 4.285 4.340 0.011 0.000 0.208 169 L C 2.287 179.295 176.870 0.230 0.000 1.096 169 L CA 0.532 55.499 54.840 0.212 0.000 0.779 169 L CB -0.036 42.129 42.059 0.176 0.000 0.922 169 L HN 0.292 nan 8.230 nan 0.000 0.443 170 C N -0.494 118.882 119.300 0.127 0.000 2.446 170 C HA -0.019 4.447 4.460 0.011 0.000 0.279 170 C C 3.010 178.007 174.990 0.013 0.000 1.366 170 C CA 0.581 59.645 59.018 0.076 0.000 1.763 170 C CB -0.972 26.797 27.740 0.049 0.000 1.929 170 C HN 0.584 nan 8.230 nan 0.000 0.509 171 A N -0.197 122.631 122.820 0.014 0.000 1.968 171 A HA -0.105 4.221 4.320 0.011 0.000 0.217 171 A C 1.996 179.544 177.584 -0.060 0.000 1.169 171 A CA 1.325 53.352 52.037 -0.017 0.000 0.638 171 A CB -0.498 18.501 19.000 -0.001 0.000 0.812 171 A HN 0.510 nan 8.150 nan 0.000 0.446 172 M N -1.297 118.263 119.600 -0.067 0.000 2.539 172 M HA 0.062 4.548 4.480 0.011 0.000 0.261 172 M C 1.416 177.445 176.300 -0.452 0.000 1.069 172 M CA 1.423 56.608 55.300 -0.192 0.000 1.081 172 M CB 0.084 32.630 32.600 -0.090 0.000 1.412 172 M HN 0.677 nan 8.290 nan 0.000 0.482 173 G N -1.663 106.922 108.800 -0.359 0.000 2.211 173 G HA2 -0.203 3.764 3.960 0.011 0.000 0.201 173 G HA3 -0.203 3.764 3.960 0.011 0.000 0.201 173 G C 0.054 174.758 174.900 -0.326 0.000 0.997 173 G CA -0.536 44.351 45.100 -0.355 0.000 0.652 173 G HN 0.314 nan 8.290 nan 0.000 0.500 174 F N 1.705 121.649 119.950 -0.010 0.000 2.440 174 F HA 0.513 5.046 4.527 0.009 0.000 0.323 174 F C 0.925 176.716 175.800 -0.015 0.000 1.192 174 F CA -0.449 57.543 58.000 -0.013 0.000 1.252 174 F CB 0.348 39.338 39.000 -0.016 0.000 1.214 174 F HN 0.096 nan 8.300 nan 0.000 0.578 175 D N 0.561 121.079 120.400 0.197 0.000 2.390 175 D HA 0.150 4.796 4.640 0.011 0.000 0.249 175 D C 1.052 177.393 176.300 0.069 0.000 1.144 175 D CA -0.206 53.850 54.000 0.094 0.000 0.880 175 D CB 0.813 41.658 40.800 0.074 0.000 1.182 175 D HN 0.448 nan 8.370 nan 0.000 0.451 176 R N 3.072 123.593 120.500 0.034 0.000 2.103 176 R HA -0.196 4.150 4.340 0.011 0.000 0.234 176 R C 1.556 177.846 176.300 -0.016 0.000 1.132 176 R CA 1.399 57.501 56.100 0.003 0.000 0.925 176 R CB -0.695 29.589 30.300 -0.027 0.000 0.842 176 R HN 0.496 nan 8.270 nan 0.000 0.430 177 N N 0.909 119.607 118.700 -0.004 0.000 2.094 177 N HA -0.186 4.560 4.740 0.011 0.000 0.191 177 N C 1.794 177.296 175.510 -0.013 0.000 1.023 177 N CA 1.767 54.820 53.050 0.005 0.000 0.857 177 N CB -0.545 37.969 38.487 0.045 0.000 1.013 177 N HN 0.343 nan 8.380 nan 0.000 0.426 178 A N 0.773 123.593 122.820 -0.000 0.000 1.877 178 A HA -0.097 4.229 4.320 0.011 0.000 0.216 178 A C 2.572 180.121 177.584 -0.060 0.000 1.186 178 A CA 1.519 53.546 52.037 -0.016 0.000 0.620 178 A CB -0.906 18.094 19.000 0.000 0.000 0.822 178 A HN 0.108 nan 8.150 nan 0.000 0.443 179 V N 0.289 120.172 119.914 -0.051 0.000 2.255 179 V HA -0.307 3.819 4.120 0.011 0.000 0.247 179 V C 2.458 178.466 176.094 -0.142 0.000 1.051 179 V CA 2.216 64.463 62.300 -0.088 0.000 1.018 179 V CB -0.717 31.098 31.823 -0.012 0.000 0.641 179 V HN 0.586 nan 8.190 nan 0.000 0.445 180 I N -0.530 119.967 120.570 -0.122 0.000 2.151 180 I HA -0.267 3.909 4.170 0.011 0.000 0.243 180 I C 2.431 178.442 176.117 -0.176 0.000 1.080 180 I CA 1.506 62.702 61.300 -0.174 0.000 1.339 180 I CB -0.514 37.356 38.000 -0.217 0.000 1.039 180 I HN 0.148 nan 8.210 nan 0.000 0.409 181 V N 1.026 120.898 119.914 -0.070 0.000 2.252 181 V HA -0.370 3.757 4.120 0.011 0.000 0.249 181 V C 2.721 178.782 176.094 -0.056 0.000 1.056 181 V CA 2.200 64.542 62.300 0.070 0.000 1.022 181 V CB -1.061 30.826 31.823 0.107 0.000 0.641 181 V HN 0.542 nan 8.190 nan 0.000 0.445 182 A N -0.322 122.415 122.820 -0.138 0.000 1.859 182 A HA -0.234 4.093 4.320 0.011 0.000 0.217 182 A C 2.210 179.593 177.584 -0.335 0.000 1.198 182 A CA 2.306 54.228 52.037 -0.193 0.000 0.629 182 A CB -0.719 18.156 19.000 -0.208 0.000 0.830 182 A HN 0.500 nan 8.150 nan 0.000 0.446 183 L N -0.470 120.434 121.223 -0.532 0.000 2.012 183 L HA -0.196 4.151 4.340 0.011 0.000 0.210 183 L C 2.918 178.974 176.870 -1.358 0.000 1.073 183 L CA 1.598 55.853 54.840 -0.974 0.000 0.748 183 L CB -0.510 40.741 42.059 -1.347 0.000 0.891 183 L HN 0.352 nan 8.230 nan 0.000 0.431 184 S N -0.817 114.227 115.700 -1.094 0.000 2.370 184 S HA -0.181 4.295 4.470 0.011 0.000 0.226 184 S C 2.216 176.601 174.600 -0.359 0.000 1.033 184 S CA 1.650 59.349 58.200 -0.836 0.000 1.011 184 S CB -0.146 62.677 63.200 -0.628 0.000 0.852 184 S HN 0.341 nan 8.310 nan 0.000 0.457 185 S N 0.742 116.362 115.700 -0.133 0.000 2.371 185 S HA 0.066 4.542 4.470 0.011 0.000 0.224 185 S C 1.404 175.994 174.600 -0.017 0.000 1.029 185 S CA 0.856 59.101 58.200 0.076 0.000 0.978 185 S CB -0.048 63.205 63.200 0.089 0.000 0.833 185 S HN 0.258 nan 8.310 nan 0.000 0.466 186 K N 1.939 122.255 120.400 -0.139 0.000 2.551 186 K HA 0.307 4.633 4.320 0.011 0.000 0.204 186 K C 0.202 176.731 176.600 -0.118 0.000 1.033 186 K CA -0.047 56.175 56.287 -0.109 0.000 1.187 186 K CB -0.277 32.150 32.500 -0.122 0.000 0.900 186 K HN 0.184 nan 8.250 nan 0.000 0.499 187 S N 0.373 115.993 115.700 -0.132 0.000 3.559 187 S HA -0.171 4.305 4.470 0.011 0.000 0.369 187 S C -0.330 174.300 174.600 0.051 0.000 0.987 187 S CA 0.805 58.999 58.200 -0.010 0.000 1.187 187 S CB -1.852 61.413 63.200 0.109 0.000 0.914 187 S HN 0.670 nan 8.310 nan 0.000 0.480 188 W N -1.378 119.839 121.300 -0.139 0.000 3.207 188 W HA -0.221 4.442 4.660 0.006 0.000 0.291 188 W C 0.238 176.702 176.519 -0.091 0.000 1.105 188 W CA 0.760 57.986 57.345 -0.199 0.000 0.612 188 W CB -1.667 27.574 29.460 -0.366 0.000 2.140 188 W HN 0.680 nan 8.180 nan 0.000 1.420 189 D N 0.834 121.257 120.400 0.039 0.000 2.325 189 D HA 0.247 4.894 4.640 0.011 0.000 0.251 189 D C 1.059 177.352 176.300 -0.010 0.000 1.196 189 D CA 0.358 54.378 54.000 0.033 0.000 0.866 189 D CB 1.701 42.514 40.800 0.021 0.000 1.101 189 D HN -0.043 nan 8.370 nan 0.000 0.476 190 V N 4.583 124.508 119.914 0.018 0.000 2.295 190 V HA -0.211 3.915 4.120 0.011 0.000 0.246 190 V C 2.455 178.538 176.094 -0.019 0.000 1.049 190 V CA 1.667 63.968 62.300 0.002 0.000 1.024 190 V CB -0.702 31.141 31.823 0.034 0.000 0.648 190 V HN 0.674 nan 8.190 nan 0.000 0.447 191 E N -0.010 120.187 120.200 -0.004 0.000 2.049 191 E HA -0.297 4.059 4.350 0.011 0.000 0.198 191 E C 2.389 178.971 176.600 -0.029 0.000 1.007 191 E CA 2.101 58.495 56.400 -0.008 0.000 0.809 191 E CB -0.214 29.488 29.700 0.003 0.000 0.749 191 E HN 0.622 nan 8.360 nan 0.000 0.450 192 T N -0.666 113.867 114.554 -0.035 0.000 2.770 192 T HA -0.031 4.325 4.350 0.011 0.000 0.263 192 T C 1.832 176.484 174.700 -0.081 0.000 1.039 192 T CA 1.487 63.559 62.100 -0.048 0.000 1.142 192 T CB -0.242 68.604 68.868 -0.036 0.000 0.868 192 T HN 0.266 nan 8.240 nan 0.000 0.435 193 A N 0.708 123.463 122.820 -0.108 0.000 1.908 193 A HA -0.096 4.230 4.320 0.011 0.000 0.218 193 A C 2.602 180.076 177.584 -0.183 0.000 1.181 193 A CA 2.562 54.504 52.037 -0.158 0.000 0.627 193 A CB -1.482 17.395 19.000 -0.204 0.000 0.818 193 A HN 0.582 nan 8.150 nan 0.000 0.445 194 T N 0.418 114.879 114.554 -0.155 0.000 2.720 194 T HA -0.149 4.207 4.350 0.011 0.000 0.268 194 T C 1.784 176.385 174.700 -0.165 0.000 1.037 194 T CA 1.889 63.880 62.100 -0.181 0.000 1.144 194 T CB -0.325 68.498 68.868 -0.074 0.000 0.864 194 T HN 0.923 nan 8.240 nan 0.000 0.444 195 E N 1.314 121.453 120.200 -0.101 0.000 2.274 195 E HA -0.015 4.341 4.350 0.011 0.000 0.194 195 E C 2.009 178.556 176.600 -0.089 0.000 0.996 195 E CA 0.545 56.901 56.400 -0.073 0.000 0.840 195 E CB -0.612 29.063 29.700 -0.041 0.000 0.772 195 E HN 0.386 nan 8.360 nan 0.000 0.491 196 L N 0.514 121.669 121.223 -0.113 0.000 2.072 196 L HA 0.055 4.401 4.340 0.011 0.000 0.205 196 L C 2.051 178.834 176.870 -0.145 0.000 1.079 196 L CA 1.568 56.342 54.840 -0.109 0.000 0.752 196 L CB -0.392 41.603 42.059 -0.106 0.000 0.906 196 L HN 0.247 nan 8.230 nan 0.000 0.436 197 L N -1.186 119.889 121.223 -0.246 0.000 2.265 197 L HA -0.200 4.146 4.340 0.011 0.000 0.215 197 L C 2.232 178.954 176.870 -0.247 0.000 1.117 197 L CA 0.894 55.523 54.840 -0.352 0.000 0.782 197 L CB -0.416 41.184 42.059 -0.765 0.000 0.914 197 L HN 0.360 nan 8.230 nan 0.000 0.441 198 L N -1.629 119.495 121.223 -0.165 0.000 2.051 198 L HA 0.015 4.361 4.340 0.011 0.000 0.202 198 L C 1.588 178.443 176.870 -0.025 0.000 1.097 198 L CA 0.352 55.168 54.840 -0.040 0.000 0.762 198 L CB -0.635 41.423 42.059 -0.002 0.000 0.913 198 L HN 0.259 nan 8.230 nan 0.000 0.447 199 S N 0.000 115.681 115.700 -0.031 0.000 2.498 199 S HA 0.000 4.476 4.470 0.011 0.000 0.327 199 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 199 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517