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 2qrd_1_G DATA FIRST_RESID 1 DATA SEQUENCE AMDVQETQKG ALKEIQAFIR SRTSYDVLPT SFRLIVFDVT LFVKTSLSLL DATA SEQUENCE TLNNIVSAPL WDSEANKFAG LLTMADFVNV IKYYYQSSSF PEAIAEIDKF DATA SEQUENCE RLLGLREVER KIGAIPPETI YVHPMHSLMD ACLAMSKSRA RRIPLIDVDG DATA SEQUENCE ETGSEMIVSV LTQYRILKFI SMNCKETAML RVPLNQMTIG TWSNLATASM DATA SEQUENCE ETKVYDVIKM LAEKNISAVP IVNSEGTLLN VYESVDVMHL IQDGDYSNLD DATA SEQUENCE LSVGEALLKR PANFDGVHTC RATDRLDGIF DAIKHSRVHR LFVVDENLKL DATA SEQUENCE EGILSLADIL NYIIYDKTXX XXXXXXXDNF ESAV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 M N 0.650 120.251 119.600 0.001 0.000 2.508 2 M HA 0.163 4.598 4.480 -0.074 0.000 0.238 2 M C 1.233 177.534 176.300 0.002 0.000 1.210 2 M CA 1.211 56.511 55.300 0.001 0.000 1.231 2 M CB -1.142 31.459 32.600 0.002 0.000 1.201 2 M HN 0.734 nan 8.290 nan 0.000 0.491 3 D N 0.096 120.499 120.400 0.005 0.000 2.453 3 D HA 0.156 4.751 4.640 -0.074 0.000 0.282 3 D C 1.426 177.731 176.300 0.008 0.000 1.222 3 D CA -0.288 53.715 54.000 0.006 0.000 1.079 3 D CB 0.547 41.351 40.800 0.006 0.000 1.128 3 D HN 0.024 nan 8.370 nan 0.000 0.568 4 V N -0.335 119.585 119.914 0.010 0.000 2.270 4 V HA -0.255 3.820 4.120 -0.074 0.000 0.245 4 V C 2.791 178.898 176.094 0.021 0.000 1.043 4 V CA 2.243 64.552 62.300 0.014 0.000 1.014 4 V CB -1.118 30.714 31.823 0.015 0.000 0.645 4 V HN 0.524 nan 8.190 nan 0.000 0.447 5 Q N 0.596 120.410 119.800 0.024 0.000 2.124 5 Q HA -0.172 4.123 4.340 -0.074 0.000 0.202 5 Q C 2.212 178.230 176.000 0.031 0.000 0.977 5 Q CA 2.399 58.222 55.803 0.034 0.000 0.850 5 Q CB -0.386 28.370 28.738 0.031 0.000 0.901 5 Q HN 0.770 nan 8.270 nan 0.000 0.429 6 E N -1.032 119.180 120.200 0.020 0.000 2.112 6 E HA -0.097 4.209 4.350 -0.074 0.000 0.190 6 E C 1.962 178.569 176.600 0.013 0.000 0.979 6 E CA 1.435 57.844 56.400 0.015 0.000 0.814 6 E CB -1.136 28.570 29.700 0.010 0.000 0.762 6 E HN 0.507 nan 8.360 nan 0.000 0.460 7 T N 0.203 114.763 114.554 0.011 0.000 2.788 7 T HA -0.151 4.154 4.350 -0.074 0.000 0.268 7 T C 2.199 176.905 174.700 0.010 0.000 1.044 7 T CA 1.452 63.555 62.100 0.006 0.000 1.139 7 T CB -0.151 68.718 68.868 0.002 0.000 0.867 7 T HN 0.589 nan 8.240 nan 0.000 0.454 8 Q N 1.290 121.105 119.800 0.025 0.000 2.079 8 Q HA -0.092 4.203 4.340 -0.074 0.000 0.200 8 Q C 2.237 178.266 176.000 0.049 0.000 0.974 8 Q CA 1.575 57.404 55.803 0.043 0.000 0.840 8 Q CB -0.117 28.662 28.738 0.067 0.000 0.898 8 Q HN 0.469 nan 8.270 nan 0.000 0.430 9 K N -0.408 120.018 120.400 0.044 0.000 1.978 9 K HA -0.161 4.115 4.320 -0.074 0.000 0.214 9 K C 2.049 178.661 176.600 0.019 0.000 1.049 9 K CA 1.735 58.043 56.287 0.036 0.000 0.939 9 K CB -0.885 31.631 32.500 0.027 0.000 0.721 9 K HN 0.353 nan 8.250 nan 0.000 0.441 10 G N 0.422 109.228 108.800 0.010 0.000 2.606 10 G HA2 -0.377 3.538 3.960 -0.074 0.000 0.221 10 G HA3 -0.377 3.538 3.960 -0.074 0.000 0.221 10 G C 1.608 176.505 174.900 -0.006 0.000 1.152 10 G CA 1.565 46.665 45.100 0.000 0.000 0.765 10 G HN 0.546 nan 8.290 nan 0.000 0.595 11 A N 0.257 123.072 122.820 -0.008 0.000 1.930 11 A HA 0.164 4.439 4.320 -0.074 0.000 0.217 11 A C 2.481 180.050 177.584 -0.026 0.000 1.175 11 A CA 1.365 53.384 52.037 -0.030 0.000 0.627 11 A CB -0.365 18.613 19.000 -0.037 0.000 0.815 11 A HN 0.376 nan 8.150 nan 0.000 0.443 12 L N -0.543 120.685 121.223 0.009 0.000 2.079 12 L HA -0.208 4.087 4.340 -0.074 0.000 0.210 12 L C 2.577 179.453 176.870 0.011 0.000 1.081 12 L CA 1.392 56.247 54.840 0.026 0.000 0.752 12 L CB -0.391 41.705 42.059 0.061 0.000 0.896 12 L HN 0.275 nan 8.230 nan 0.000 0.433 13 K N -0.102 120.301 120.400 0.005 0.000 2.057 13 K HA -0.149 4.126 4.320 -0.074 0.000 0.207 13 K C 2.013 178.619 176.600 0.009 0.000 1.049 13 K CA 1.078 57.368 56.287 0.005 0.000 0.931 13 K CB -0.137 32.365 32.500 0.003 0.000 0.714 13 K HN 0.318 nan 8.250 nan 0.000 0.440 14 E N 0.785 120.984 120.200 -0.003 0.000 2.110 14 E HA -0.116 4.189 4.350 -0.074 0.000 0.193 14 E C 2.133 178.744 176.600 0.018 0.000 0.988 14 E CA 0.779 57.178 56.400 -0.002 0.000 0.804 14 E CB -0.235 29.443 29.700 -0.037 0.000 0.745 14 E HN 0.370 nan 8.360 nan 0.000 0.458 15 I N 1.551 122.116 120.570 -0.008 0.000 2.353 15 I HA -0.273 3.853 4.170 -0.074 0.000 0.248 15 I C 2.626 178.802 176.117 0.099 0.000 1.119 15 I CA 1.038 62.342 61.300 0.007 0.000 1.417 15 I CB -0.267 37.694 38.000 -0.066 0.000 1.078 15 I HN 0.139 nan 8.210 nan 0.000 0.421 16 Q N 1.195 121.029 119.800 0.057 0.000 2.123 16 Q HA -0.073 4.222 4.340 -0.074 0.000 0.199 16 Q C 2.278 178.308 176.000 0.051 0.000 0.966 16 Q CA 1.358 57.188 55.803 0.046 0.000 0.845 16 Q CB -0.468 28.275 28.738 0.009 0.000 0.907 16 Q HN 0.418 nan 8.270 nan 0.000 0.439 17 A N 0.971 123.826 122.820 0.058 0.000 1.969 17 A HA -0.119 4.156 4.320 -0.074 0.000 0.218 17 A C 1.871 179.496 177.584 0.070 0.000 1.169 17 A CA 1.050 53.115 52.037 0.047 0.000 0.635 17 A CB -0.732 18.293 19.000 0.043 0.000 0.810 17 A HN 0.509 nan 8.150 nan 0.000 0.445 18 F N 0.666 120.601 119.950 -0.025 0.000 2.113 18 F HA -0.111 4.372 4.527 -0.074 0.000 0.297 18 F C 1.906 177.715 175.800 0.016 0.000 1.103 18 F CA 1.703 59.692 58.000 -0.019 0.000 1.248 18 F CB -0.249 38.718 39.000 -0.056 0.000 0.999 18 F HN 0.165 nan 8.300 nan 0.000 0.475 19 I N 0.635 121.235 120.570 0.051 0.000 2.118 19 I HA -0.365 3.761 4.170 -0.074 0.000 0.241 19 I C 2.560 178.607 176.117 -0.117 0.000 1.070 19 I CA 1.736 63.011 61.300 -0.043 0.000 1.327 19 I CB -0.599 37.436 38.000 0.058 0.000 1.034 19 I HN 0.097 nan 8.210 nan 0.000 0.405 20 R N 0.559 121.016 120.500 -0.072 0.000 2.105 20 R HA -0.161 4.135 4.340 -0.074 0.000 0.239 20 R C 2.467 178.708 176.300 -0.098 0.000 1.135 20 R CA 1.851 57.908 56.100 -0.072 0.000 0.967 20 R CB -0.459 29.815 30.300 -0.044 0.000 0.861 20 R HN 0.523 nan 8.270 nan 0.000 0.442 21 S N 0.077 115.697 115.700 -0.133 0.000 2.489 21 S HA 0.055 4.480 4.470 -0.074 0.000 0.228 21 S C 0.795 175.299 174.600 -0.160 0.000 0.995 21 S CA 0.057 58.181 58.200 -0.127 0.000 0.934 21 S CB 0.149 63.291 63.200 -0.097 0.000 0.771 21 S HN 0.001 nan 8.310 nan 0.000 0.522 22 R N 2.375 122.728 120.500 -0.246 0.000 2.573 22 R HA 0.496 4.791 4.340 -0.074 0.000 0.272 22 R C 0.482 176.721 176.300 -0.100 0.000 1.009 22 R CA -0.094 55.898 56.100 -0.180 0.000 1.059 22 R CB 0.536 30.693 30.300 -0.238 0.000 1.112 22 R HN 0.500 nan 8.270 nan 0.000 0.517 23 T N -2.647 111.880 114.554 -0.044 0.000 2.912 23 T HA 0.196 4.502 4.350 -0.074 0.000 0.280 23 T C 1.179 175.845 174.700 -0.058 0.000 0.989 23 T CA -0.666 61.431 62.100 -0.005 0.000 0.995 23 T CB 1.113 70.027 68.868 0.076 0.000 1.077 23 T HN 0.324 nan 8.240 nan 0.000 0.531 24 S N -0.281 115.399 115.700 -0.034 0.000 2.382 24 S HA -0.089 4.336 4.470 -0.074 0.000 0.228 24 S C 1.483 176.018 174.600 -0.108 0.000 1.027 24 S CA 1.095 59.234 58.200 -0.102 0.000 0.991 24 S CB -0.948 62.210 63.200 -0.069 0.000 0.823 24 S HN 0.764 nan 8.310 nan 0.000 0.469 25 Y N 2.819 123.039 120.300 -0.134 0.000 2.193 25 Y HA -0.241 4.263 4.550 -0.075 0.000 0.285 25 Y C 1.603 177.406 175.900 -0.162 0.000 1.166 25 Y CA 1.699 59.730 58.100 -0.115 0.000 1.181 25 Y CB -0.397 38.038 38.460 -0.042 0.000 0.976 25 Y HN 0.149 nan 8.280 nan 0.000 0.520 26 D N -0.455 119.857 120.400 -0.146 0.000 2.263 26 D HA -0.142 4.453 4.640 -0.074 0.000 0.208 26 D C 2.159 178.130 176.300 -0.548 0.000 0.971 26 D CA 1.263 55.104 54.000 -0.265 0.000 0.867 26 D CB -0.043 40.702 40.800 -0.092 0.000 0.929 26 D HN 0.371 nan 8.370 nan 0.000 0.492 27 V N 0.692 120.158 119.914 -0.746 0.000 2.871 27 V HA -0.057 4.019 4.120 -0.074 0.000 0.256 27 V C 1.350 177.147 176.094 -0.496 0.000 1.082 27 V CA 0.385 62.135 62.300 -0.916 0.000 1.105 27 V CB -0.253 31.089 31.823 -0.800 0.000 0.713 27 V HN 0.112 nan 8.190 nan 0.000 0.473 28 L N 1.311 122.252 121.223 -0.469 0.000 2.439 28 L HA 0.281 4.577 4.340 -0.074 0.000 0.269 28 L C -1.836 174.866 176.870 -0.280 0.000 1.179 28 L CA -1.663 52.901 54.840 -0.459 0.000 0.828 28 L CB -0.508 41.239 42.059 -0.519 0.000 1.106 28 L HN 0.092 nan 8.230 nan 0.000 0.467 29 P HA -0.016 nan 4.420 nan 0.000 0.270 29 P C 0.673 178.028 177.300 0.091 0.000 1.223 29 P CA -0.288 62.806 63.100 -0.010 0.000 0.785 29 P CB 0.549 32.287 31.700 0.063 0.000 0.923 30 T N -1.096 113.498 114.554 0.065 0.000 2.833 30 T HA -0.049 4.256 4.350 -0.074 0.000 0.269 30 T C 0.651 175.409 174.700 0.097 0.000 1.054 30 T CA 1.447 63.583 62.100 0.060 0.000 1.135 30 T CB -0.261 68.628 68.868 0.035 0.000 0.869 30 T HN 0.390 nan 8.240 nan 0.000 0.466 31 S N 0.092 115.868 115.700 0.127 0.000 2.677 31 S HA 0.624 5.050 4.470 -0.074 0.000 0.283 31 S C -1.171 173.517 174.600 0.146 0.000 1.159 31 S CA -1.058 57.173 58.200 0.052 0.000 1.001 31 S CB 0.490 63.692 63.200 0.003 0.000 1.032 31 S HN 0.425 nan 8.310 nan 0.000 0.487 32 F N 2.086 122.020 119.950 -0.026 0.000 2.685 32 F HA 0.799 5.281 4.527 -0.076 0.000 0.315 32 F C -0.668 175.120 175.800 -0.020 0.000 1.126 32 F CA -1.433 56.553 58.000 -0.023 0.000 0.950 32 F CB 0.984 39.964 39.000 -0.032 0.000 1.360 32 F HN 0.581 nan 8.300 nan 0.000 0.469 33 R N 1.491 122.095 120.500 0.174 0.000 2.474 33 R HA 0.812 5.107 4.340 -0.074 0.000 0.295 33 R C -1.892 174.526 176.300 0.198 0.000 0.980 33 R CA -0.904 55.241 56.100 0.075 0.000 0.934 33 R CB 1.890 32.226 30.300 0.059 0.000 1.101 33 R HN 0.823 nan 8.270 nan 0.000 0.469 34 L N 3.461 124.740 121.223 0.094 0.000 2.376 34 L HA 0.501 4.797 4.340 -0.074 0.000 0.275 34 L C -1.304 175.589 176.870 0.038 0.000 0.987 34 L CA -0.769 54.136 54.840 0.108 0.000 0.828 34 L CB 1.722 43.865 42.059 0.140 0.000 1.249 34 L HN 0.739 nan 8.230 nan 0.000 0.409 35 I N 5.788 126.377 120.570 0.032 0.000 2.321 35 I HA 0.470 4.596 4.170 -0.074 0.000 0.291 35 I C -0.705 175.395 176.117 -0.029 0.000 0.998 35 I CA -0.591 60.727 61.300 0.029 0.000 1.227 35 I CB 1.561 39.591 38.000 0.050 0.000 1.368 35 I HN 0.300 nan 8.210 nan 0.000 0.466 36 V N 7.107 127.045 119.914 0.041 0.000 2.604 36 V HA 0.470 4.545 4.120 -0.074 0.000 0.305 36 V C -0.402 175.875 176.094 0.305 0.000 1.043 36 V CA -0.630 61.706 62.300 0.061 0.000 0.888 36 V CB 2.035 33.859 31.823 0.003 0.000 0.995 36 V HN 0.434 nan 8.190 nan 0.000 0.429 37 F N 1.497 121.508 119.950 0.101 0.000 2.469 37 F HA 0.380 4.860 4.527 -0.078 0.000 0.332 37 F C 0.364 176.244 175.800 0.134 0.000 1.103 37 F CA -0.947 57.114 58.000 0.101 0.000 0.979 37 F CB 1.940 40.995 39.000 0.091 0.000 1.137 37 F HN 0.482 nan 8.300 nan 0.000 0.463 38 D N 1.928 122.505 120.400 0.295 0.000 2.455 38 D HA 0.016 4.611 4.640 -0.074 0.000 0.241 38 D C 1.116 177.495 176.300 0.132 0.000 1.138 38 D CA -0.069 54.055 54.000 0.207 0.000 0.877 38 D CB 1.637 42.512 40.800 0.124 0.000 1.187 38 D HN 0.336 nan 8.370 nan 0.000 0.451 39 V N 1.596 121.549 119.914 0.066 0.000 2.867 39 V HA -0.157 3.919 4.120 -0.074 0.000 0.260 39 V C 1.804 177.871 176.094 -0.044 0.000 1.099 39 V CA 1.869 64.168 62.300 -0.002 0.000 1.122 39 V CB -1.643 30.135 31.823 -0.075 0.000 0.708 39 V HN 0.735 nan 8.190 nan 0.000 0.490 40 T N -2.319 112.200 114.554 -0.060 0.000 3.144 40 T HA 0.320 4.626 4.350 -0.074 0.000 0.249 40 T C 0.524 175.104 174.700 -0.201 0.000 1.089 40 T CA -0.210 61.810 62.100 -0.134 0.000 0.989 40 T CB -0.585 68.206 68.868 -0.129 0.000 0.992 40 T HN 0.399 nan 8.240 nan 0.000 0.540 41 L N 1.749 122.909 121.223 -0.106 0.000 2.456 41 L HA 0.310 4.606 4.340 -0.074 0.000 0.272 41 L C 0.347 177.164 176.870 -0.088 0.000 1.189 41 L CA -0.662 54.120 54.840 -0.097 0.000 0.846 41 L CB 0.223 42.241 42.059 -0.068 0.000 1.111 41 L HN 0.210 nan 8.230 nan 0.000 0.475 42 F N 1.558 121.526 119.950 0.030 0.000 2.496 42 F HA -0.037 4.451 4.527 -0.066 0.000 0.344 42 F C 1.404 177.261 175.800 0.095 0.000 1.155 42 F CA -0.138 57.901 58.000 0.066 0.000 1.302 42 F CB 0.673 39.701 39.000 0.046 0.000 1.159 42 F HN 0.208 nan 8.300 nan 0.000 0.595 43 V N 2.608 122.755 119.914 0.388 0.000 2.295 43 V HA -0.297 3.778 4.120 -0.074 0.000 0.246 43 V C 2.239 178.512 176.094 0.299 0.000 1.049 43 V CA 1.990 64.514 62.300 0.373 0.000 1.024 43 V CB -0.465 31.629 31.823 0.452 0.000 0.648 43 V HN 0.718 nan 8.190 nan 0.000 0.447 44 K N -0.503 120.041 120.400 0.240 0.000 2.074 44 K HA -0.209 4.067 4.320 -0.074 0.000 0.209 44 K C 2.117 178.766 176.600 0.082 0.000 1.048 44 K CA 2.109 58.474 56.287 0.129 0.000 0.926 44 K CB -0.397 32.150 32.500 0.079 0.000 0.713 44 K HN 0.531 nan 8.250 nan 0.000 0.444 45 T N 0.106 114.720 114.554 0.099 0.000 2.867 45 T HA -0.132 4.173 4.350 -0.074 0.000 0.268 45 T C 2.024 176.690 174.700 -0.056 0.000 1.057 45 T CA 1.530 63.645 62.100 0.025 0.000 1.136 45 T CB -0.182 68.715 68.868 0.050 0.000 0.874 45 T HN 0.379 nan 8.240 nan 0.000 0.466 46 S N 1.732 117.423 115.700 -0.016 0.000 2.371 46 S HA 0.052 4.477 4.470 -0.074 0.000 0.224 46 S C 2.106 176.790 174.600 0.139 0.000 1.029 46 S CA 0.485 58.646 58.200 -0.066 0.000 0.978 46 S CB -0.794 62.495 63.200 0.150 0.000 0.833 46 S HN 0.408 nan 8.310 nan 0.000 0.466 47 L N 1.574 122.868 121.223 0.119 0.000 2.012 47 L HA -0.095 4.201 4.340 -0.074 0.000 0.210 47 L C 3.034 179.921 176.870 0.029 0.000 1.073 47 L CA 1.539 56.398 54.840 0.030 0.000 0.748 47 L CB -0.896 41.104 42.059 -0.098 0.000 0.891 47 L HN 0.333 nan 8.230 nan 0.000 0.431 48 S N 0.074 115.783 115.700 0.014 0.000 2.370 48 S HA -0.175 4.251 4.470 -0.074 0.000 0.226 48 S C 1.952 176.572 174.600 0.034 0.000 1.033 48 S CA 1.391 59.599 58.200 0.013 0.000 1.011 48 S CB -0.379 62.820 63.200 -0.002 0.000 0.852 48 S HN 0.286 nan 8.310 nan 0.000 0.457 49 L N 0.805 122.041 121.223 0.022 0.000 2.141 49 L HA -0.053 4.243 4.340 -0.074 0.000 0.209 49 L C 2.173 179.187 176.870 0.240 0.000 1.094 49 L CA 0.760 55.648 54.840 0.080 0.000 0.763 49 L CB -0.515 41.479 42.059 -0.109 0.000 0.908 49 L HN 0.277 nan 8.230 nan 0.000 0.437 50 L N -0.845 120.547 121.223 0.282 0.000 2.027 50 L HA -0.175 4.120 4.340 -0.074 0.000 0.206 50 L C 2.697 179.639 176.870 0.120 0.000 1.074 50 L CA 1.691 56.666 54.840 0.226 0.000 0.745 50 L CB -0.971 41.203 42.059 0.192 0.000 0.898 50 L HN 0.300 nan 8.230 nan 0.000 0.433 51 T N 0.184 114.788 114.554 0.084 0.000 2.684 51 T HA -0.184 4.121 4.350 -0.074 0.000 0.267 51 T C 1.908 176.653 174.700 0.075 0.000 1.036 51 T CA 1.132 63.276 62.100 0.074 0.000 1.148 51 T CB -0.376 68.528 68.868 0.060 0.000 0.863 51 T HN 0.176 nan 8.240 nan 0.000 0.436 52 L N 0.769 122.034 121.223 0.070 0.000 2.362 52 L HA 0.002 4.297 4.340 -0.074 0.000 0.219 52 L C 1.500 178.412 176.870 0.070 0.000 1.134 52 L CA 1.213 56.089 54.840 0.061 0.000 0.807 52 L CB -0.642 41.448 42.059 0.050 0.000 0.927 52 L HN 0.357 nan 8.230 nan 0.000 0.447 53 N N -0.588 118.166 118.700 0.090 0.000 2.205 53 N HA -0.026 4.669 4.740 -0.074 0.000 0.201 53 N C 0.234 175.790 175.510 0.076 0.000 1.128 53 N CA -0.091 53.013 53.050 0.089 0.000 0.867 53 N CB 0.295 38.853 38.487 0.118 0.000 0.996 53 N HN 0.105 nan 8.380 nan 0.000 0.503 54 N N 0.674 119.419 118.700 0.074 0.000 2.754 54 N HA -0.159 4.537 4.740 -0.074 0.000 0.248 54 N C -1.042 174.503 175.510 0.057 0.000 1.093 54 N CA 0.628 53.718 53.050 0.067 0.000 0.699 54 N CB -1.395 37.128 38.487 0.060 0.000 1.016 54 N HN 0.505 nan 8.380 nan 0.000 0.552 55 I N -4.694 115.910 120.570 0.057 0.000 3.067 55 I HA 0.655 4.780 4.170 -0.074 0.000 0.312 55 I C 1.235 177.367 176.117 0.025 0.000 1.073 55 I CA -0.868 60.454 61.300 0.037 0.000 1.016 55 I CB 1.841 39.859 38.000 0.030 0.000 1.227 55 I HN -0.134 nan 8.210 nan 0.000 0.456 56 V N -1.237 118.682 119.914 0.009 0.000 3.346 56 V HA 0.457 4.533 4.120 -0.074 0.000 0.309 56 V C 0.230 176.340 176.094 0.026 0.000 1.457 56 V CA 0.193 62.495 62.300 0.003 0.000 1.069 56 V CB -0.433 31.377 31.823 -0.022 0.000 0.944 56 V HN 0.872 nan 8.190 nan 0.000 0.449 57 S N -0.188 115.512 115.700 0.000 0.000 2.558 57 S HA 0.847 5.273 4.470 -0.074 0.000 0.277 57 S C -1.204 173.320 174.600 -0.125 0.000 1.143 57 S CA 0.367 58.555 58.200 -0.020 0.000 0.865 57 S CB 1.653 64.860 63.200 0.010 0.000 1.102 57 S HN 1.841 nan 8.310 nan 0.000 0.454 58 A N 3.775 126.479 122.820 -0.193 0.000 2.566 58 A HA 0.824 5.100 4.320 -0.074 0.000 0.297 58 A C -3.341 174.139 177.584 -0.174 0.000 1.059 58 A CA -1.345 50.481 52.037 -0.351 0.000 0.691 58 A CB 1.460 19.829 19.000 -1.052 0.000 1.282 58 A HN 0.509 nan 8.150 nan 0.000 0.401 59 P HA 0.459 nan 4.420 nan 0.000 0.271 59 P C -0.785 176.581 177.300 0.111 0.000 1.218 59 P CA 0.007 63.196 63.100 0.148 0.000 0.780 59 P CB 0.469 32.313 31.700 0.240 0.000 0.901 60 L N 1.912 123.193 121.223 0.097 0.000 2.331 60 L HA 0.540 4.835 4.340 -0.074 0.000 0.275 60 L C -0.205 176.782 176.870 0.195 0.000 1.022 60 L CA -0.541 54.354 54.840 0.091 0.000 0.812 60 L CB 1.716 43.753 42.059 -0.036 0.000 1.257 60 L HN 0.421 nan 8.230 nan 0.000 0.435 61 W N 3.355 124.652 121.300 -0.005 0.000 2.554 61 W HA 0.212 4.856 4.660 -0.027 0.000 0.324 61 W C -1.143 175.362 176.519 -0.023 0.000 1.018 61 W CA -0.587 56.761 57.345 0.005 0.000 1.243 61 W CB 1.981 31.472 29.460 0.052 0.000 1.345 61 W HN 0.478 nan 8.180 nan 0.000 0.441 62 D N 3.174 123.266 120.400 -0.512 0.000 2.380 62 D HA 0.056 4.651 4.640 -0.074 0.000 0.230 62 D C 1.106 176.921 176.300 -0.809 0.000 1.154 62 D CA 0.283 53.980 54.000 -0.505 0.000 0.859 62 D CB 1.491 42.059 40.800 -0.386 0.000 1.045 62 D HN 0.302 nan 8.370 nan 0.000 0.495 63 S N 3.341 118.753 115.700 -0.481 0.000 2.458 63 S HA -0.122 4.304 4.470 -0.074 0.000 0.223 63 S C 1.550 176.052 174.600 -0.162 0.000 1.019 63 S CA 0.371 58.383 58.200 -0.313 0.000 0.937 63 S CB -0.184 63.106 63.200 0.150 0.000 0.788 63 S HN 0.506 nan 8.310 nan 0.000 0.511 64 E N 2.365 122.473 120.200 -0.153 0.000 2.033 64 E HA -0.187 4.118 4.350 -0.074 0.000 0.199 64 E C 2.031 178.547 176.600 -0.141 0.000 1.011 64 E CA 1.849 58.182 56.400 -0.112 0.000 0.815 64 E CB -0.791 28.845 29.700 -0.106 0.000 0.755 64 E HN 0.631 nan 8.360 nan 0.000 0.451 65 A N 0.461 123.149 122.820 -0.220 0.000 2.067 65 A HA -0.088 4.188 4.320 -0.074 0.000 0.217 65 A C 0.691 178.129 177.584 -0.244 0.000 1.156 65 A CA 0.946 52.855 52.037 -0.214 0.000 0.683 65 A CB -0.356 18.503 19.000 -0.235 0.000 0.808 65 A HN 0.501 nan 8.150 nan 0.000 0.455 66 N N -0.735 117.734 118.700 -0.384 0.000 2.727 66 N HA -0.131 4.564 4.740 -0.074 0.000 0.251 66 N C -0.896 174.244 175.510 -0.617 0.000 1.040 66 N CA 1.255 54.032 53.050 -0.455 0.000 0.712 66 N CB -1.018 37.489 38.487 0.033 0.000 0.912 66 N HN 0.681 nan 8.380 nan 0.000 0.545 67 K N 0.204 120.028 120.400 -0.960 0.000 2.422 67 K HA 0.311 4.586 4.320 -0.074 0.000 0.251 67 K C -0.458 175.836 176.600 -0.509 0.000 0.933 67 K CA -0.917 55.056 56.287 -0.522 0.000 0.798 67 K CB 1.490 33.810 32.500 -0.300 0.000 1.238 67 K HN 0.082 nan 8.250 nan 0.000 0.428 68 F N 2.088 121.944 119.950 -0.157 0.000 2.612 68 F HA -0.001 4.483 4.527 -0.071 0.000 0.389 68 F C 0.461 176.217 175.800 -0.074 0.000 1.055 68 F CA 0.429 58.446 58.000 0.028 0.000 1.232 68 F CB 0.509 39.538 39.000 0.048 0.000 1.044 68 F HN 0.643 nan 8.300 nan 0.000 0.560 69 A N 4.861 127.225 122.820 -0.759 0.000 2.589 69 A HA 0.655 4.930 4.320 -0.074 0.000 0.283 69 A C 0.651 177.791 177.584 -0.739 0.000 1.187 69 A CA 0.298 51.971 52.037 -0.607 0.000 0.957 69 A CB -0.830 17.969 19.000 -0.334 0.000 1.175 69 A HN 1.828 nan 8.150 nan 0.000 0.532 70 G N -1.139 106.788 108.800 -1.455 0.000 2.408 70 G HA2 0.273 4.188 3.960 -0.074 0.000 0.682 70 G HA3 0.273 4.188 3.960 -0.074 0.000 0.682 70 G C -1.543 173.144 174.900 -0.356 0.000 1.303 70 G CA -0.587 44.045 45.100 -0.781 0.000 0.966 70 G HN 0.814 nan 8.290 nan 0.000 0.560 71 L N 0.006 121.221 121.223 -0.014 0.000 2.325 71 L HA 0.767 5.062 4.340 -0.074 0.000 0.281 71 L C -0.137 176.750 176.870 0.029 0.000 1.004 71 L CA -0.982 53.921 54.840 0.105 0.000 0.823 71 L CB 1.413 43.587 42.059 0.192 0.000 1.236 71 L HN 0.865 nan 8.230 nan 0.000 0.415 72 L N 5.371 126.607 121.223 0.021 0.000 2.278 72 L HA 0.608 4.903 4.340 -0.074 0.000 0.287 72 L C 0.239 177.151 176.870 0.069 0.000 1.072 72 L CA 0.516 55.382 54.840 0.042 0.000 0.819 72 L CB 0.655 42.771 42.059 0.096 0.000 1.176 72 L HN 0.838 nan 8.230 nan 0.000 0.435 73 T N 1.732 116.337 114.554 0.085 0.000 2.888 73 T HA 0.339 4.645 4.350 -0.074 0.000 0.288 73 T C 0.989 175.804 174.700 0.191 0.000 1.063 73 T CA -0.884 61.284 62.100 0.114 0.000 1.010 73 T CB 1.029 69.949 68.868 0.087 0.000 1.214 73 T HN 0.425 nan 8.240 nan 0.000 0.533 74 M N 0.609 120.322 119.600 0.189 0.000 2.446 74 M HA 0.128 4.564 4.480 -0.074 0.000 0.263 74 M C 2.436 178.886 176.300 0.250 0.000 1.066 74 M CA 1.146 56.604 55.300 0.262 0.000 1.087 74 M CB -2.007 30.678 32.600 0.142 0.000 1.406 74 M HN 0.923 nan 8.290 nan 0.000 0.459 75 A N 0.129 123.047 122.820 0.162 0.000 2.019 75 A HA -0.172 4.104 4.320 -0.074 0.000 0.219 75 A C 1.919 179.559 177.584 0.093 0.000 1.164 75 A CA 1.543 53.662 52.037 0.136 0.000 0.644 75 A CB -0.569 18.494 19.000 0.106 0.000 0.805 75 A HN 0.447 nan 8.150 nan 0.000 0.449 76 D N -0.612 119.795 120.400 0.012 0.000 2.092 76 D HA -0.166 4.430 4.640 -0.074 0.000 0.193 76 D C 1.645 177.816 176.300 -0.214 0.000 0.994 76 D CA 1.560 55.451 54.000 -0.182 0.000 0.828 76 D CB -0.295 40.297 40.800 -0.347 0.000 0.963 76 D HN 0.542 nan 8.370 nan 0.000 0.450 77 F N 1.084 121.104 119.950 0.116 0.000 2.128 77 F HA -0.131 4.353 4.527 -0.072 0.000 0.295 77 F C 2.670 178.584 175.800 0.190 0.000 1.100 77 F CA 0.312 58.406 58.000 0.157 0.000 1.260 77 F CB -0.947 38.151 39.000 0.164 0.000 1.009 77 F HN -0.214 nan 8.300 nan 0.000 0.476 78 V N 0.723 120.843 119.914 0.344 0.000 2.317 78 V HA -0.355 3.720 4.120 -0.074 0.000 0.251 78 V C 2.152 178.426 176.094 0.300 0.000 1.065 78 V CA 2.200 64.677 62.300 0.294 0.000 1.049 78 V CB -0.656 31.312 31.823 0.243 0.000 0.651 78 V HN 0.367 nan 8.190 nan 0.000 0.450 79 N N -0.380 118.480 118.700 0.267 0.000 2.135 79 N HA -0.109 4.587 4.740 -0.074 0.000 0.186 79 N C 1.788 177.513 175.510 0.358 0.000 1.027 79 N CA 1.471 54.724 53.050 0.338 0.000 0.849 79 N CB -0.604 37.988 38.487 0.175 0.000 1.002 79 N HN 0.401 nan 8.380 nan 0.000 0.425 80 V N 1.885 121.949 119.914 0.250 0.000 2.358 80 V HA -0.134 3.941 4.120 -0.074 0.000 0.246 80 V C 2.053 178.446 176.094 0.499 0.000 1.047 80 V CA 1.054 63.565 62.300 0.350 0.000 1.035 80 V CB -0.350 31.590 31.823 0.196 0.000 0.658 80 V HN 0.109 nan 8.190 nan 0.000 0.452 81 I N 0.562 121.372 120.570 0.400 0.000 2.163 81 I HA -0.242 3.884 4.170 -0.074 0.000 0.243 81 I C 2.555 178.989 176.117 0.529 0.000 1.085 81 I CA 2.206 63.771 61.300 0.441 0.000 1.347 81 I CB -1.450 36.812 38.000 0.437 0.000 1.044 81 I HN 0.415 nan 8.210 nan 0.000 0.408 82 K N 0.510 121.181 120.400 0.451 0.000 2.097 82 K HA -0.242 4.033 4.320 -0.074 0.000 0.205 82 K C 2.382 179.213 176.600 0.385 0.000 1.050 82 K CA 1.379 57.897 56.287 0.386 0.000 0.938 82 K CB -0.405 32.281 32.500 0.310 0.000 0.718 82 K HN 0.312 nan 8.250 nan 0.000 0.442 83 Y N 0.226 120.738 120.300 0.353 0.000 2.163 83 Y HA -0.267 4.240 4.550 -0.071 0.000 0.288 83 Y C 1.924 177.926 175.900 0.171 0.000 1.136 83 Y CA 1.833 60.095 58.100 0.270 0.000 1.147 83 Y CB -0.376 38.248 38.460 0.274 0.000 0.987 83 Y HN 0.045 nan 8.280 nan 0.000 0.509 84 Y N -1.410 118.910 120.300 0.034 0.000 2.181 84 Y HA -0.300 4.204 4.550 -0.076 0.000 0.288 84 Y C 2.186 177.974 175.900 -0.186 0.000 1.146 84 Y CA 2.034 60.064 58.100 -0.116 0.000 1.164 84 Y CB -0.686 37.755 38.460 -0.032 0.000 0.982 84 Y HN 0.170 nan 8.280 nan 0.000 0.515 85 Y N -0.235 120.119 120.300 0.089 0.000 2.293 85 Y HA -0.247 4.258 4.550 -0.075 0.000 0.291 85 Y C 2.442 178.295 175.900 -0.078 0.000 1.137 85 Y CA 1.371 59.460 58.100 -0.019 0.000 1.202 85 Y CB -0.105 38.351 38.460 -0.006 0.000 0.990 85 Y HN 0.165 nan 8.280 nan 0.000 0.537 86 Q N -1.258 118.572 119.800 0.050 0.000 2.163 86 Q HA -0.080 4.216 4.340 -0.074 0.000 0.198 86 Q C 1.999 177.916 176.000 -0.137 0.000 0.954 86 Q CA 1.541 57.325 55.803 -0.031 0.000 0.851 86 Q CB 0.109 28.837 28.738 -0.017 0.000 0.928 86 Q HN 0.358 nan 8.270 nan 0.000 0.459 87 S N -0.039 115.480 115.700 -0.302 0.000 2.497 87 S HA 0.056 4.481 4.470 -0.074 0.000 0.221 87 S C 0.801 175.246 174.600 -0.258 0.000 1.037 87 S CA -0.249 57.739 58.200 -0.353 0.000 0.920 87 S CB 0.624 63.400 63.200 -0.708 0.000 0.800 87 S HN 0.037 nan 8.310 nan 0.000 0.505 88 S N 1.558 117.115 115.700 -0.239 0.000 2.523 88 S HA 0.279 4.704 4.470 -0.074 0.000 0.275 88 S C 0.823 175.356 174.600 -0.112 0.000 1.281 88 S CA -0.506 57.626 58.200 -0.114 0.000 1.050 88 S CB 0.750 63.925 63.200 -0.041 0.000 0.937 88 S HN 0.239 nan 8.310 nan 0.000 0.492 89 S N 3.938 119.569 115.700 -0.114 0.000 2.607 89 S HA 0.205 4.630 4.470 -0.074 0.000 0.224 89 S C -0.496 173.695 174.600 -0.681 0.000 0.969 89 S CA 0.297 58.275 58.200 -0.370 0.000 0.927 89 S CB -0.262 62.668 63.200 -0.449 0.000 0.772 89 S HN 0.651 nan 8.310 nan 0.000 0.533 90 F N 0.885 120.790 119.950 -0.074 0.000 2.460 90 F HA 0.390 4.872 4.527 -0.074 0.000 0.341 90 F C -2.077 173.667 175.800 -0.094 0.000 1.130 90 F CA -2.280 55.683 58.000 -0.063 0.000 0.962 90 F CB 1.549 40.526 39.000 -0.039 0.000 1.171 90 F HN -0.124 nan 8.300 nan 0.000 0.436 91 P HA -0.136 nan 4.420 nan 0.000 0.219 91 P C 1.068 178.328 177.300 -0.067 0.000 1.150 91 P CA 1.061 64.100 63.100 -0.102 0.000 0.814 91 P CB 0.171 31.830 31.700 -0.069 0.000 0.787 92 E N -0.155 120.057 120.200 0.019 0.000 2.511 92 E HA 0.047 4.352 4.350 -0.074 0.000 0.196 92 E C 1.566 178.155 176.600 -0.019 0.000 1.066 92 E CA 0.551 56.957 56.400 0.009 0.000 0.871 92 E CB -0.549 29.170 29.700 0.031 0.000 0.863 92 E HN 0.131 nan 8.360 nan 0.000 0.520 93 A N 1.913 124.745 122.820 0.020 0.000 1.969 93 A HA -0.071 4.204 4.320 -0.074 0.000 0.218 93 A C 2.166 179.702 177.584 -0.079 0.000 1.169 93 A CA 0.651 52.726 52.037 0.063 0.000 0.635 93 A CB -0.617 18.525 19.000 0.236 0.000 0.810 93 A HN 0.336 nan 8.150 nan 0.000 0.445 94 I N -0.180 120.243 120.570 -0.245 0.000 2.248 94 I HA -0.336 3.790 4.170 -0.074 0.000 0.248 94 I C 2.642 178.350 176.117 -0.681 0.000 1.107 94 I CA 1.331 62.273 61.300 -0.596 0.000 1.373 94 I CB -0.073 37.694 38.000 -0.388 0.000 1.055 94 I HN 0.358 nan 8.210 nan 0.000 0.418 95 A N -0.133 122.426 122.820 -0.436 0.000 1.986 95 A HA -0.317 3.958 4.320 -0.074 0.000 0.220 95 A C 2.280 179.681 177.584 -0.305 0.000 1.171 95 A CA 1.995 53.819 52.037 -0.355 0.000 0.640 95 A CB -0.804 18.141 19.000 -0.091 0.000 0.811 95 A HN 0.659 nan 8.150 nan 0.000 0.451 96 E N 0.542 120.581 120.200 -0.269 0.000 2.267 96 E HA -0.194 4.111 4.350 -0.074 0.000 0.197 96 E C 1.734 178.159 176.600 -0.292 0.000 0.998 96 E CA 1.318 57.575 56.400 -0.238 0.000 0.830 96 E CB -0.344 29.266 29.700 -0.150 0.000 0.751 96 E HN 0.846 nan 8.360 nan 0.000 0.491 97 I N -1.742 118.666 120.570 -0.270 0.000 3.334 97 I HA -0.082 4.043 4.170 -0.074 0.000 0.282 97 I C 0.721 176.906 176.117 0.114 0.000 1.313 97 I CA 0.938 62.255 61.300 0.028 0.000 1.396 97 I CB -0.075 37.959 38.000 0.055 0.000 1.054 97 I HN -0.149 nan 8.210 nan 0.000 0.495 98 D N 2.318 122.716 120.400 -0.003 0.000 2.333 98 D HA -0.084 4.512 4.640 -0.074 0.000 0.208 98 D C 2.123 178.447 176.300 0.041 0.000 0.984 98 D CA 0.800 54.862 54.000 0.104 0.000 0.873 98 D CB 0.097 40.970 40.800 0.121 0.000 0.935 98 D HN 0.625 nan 8.370 nan 0.000 0.521 99 K N -0.288 120.049 120.400 -0.104 0.000 2.442 99 K HA -0.066 4.209 4.320 -0.074 0.000 0.198 99 K C 0.308 176.945 176.600 0.063 0.000 1.042 99 K CA 0.292 56.506 56.287 -0.121 0.000 0.958 99 K CB -0.145 32.181 32.500 -0.290 0.000 0.766 99 K HN 0.024 nan 8.250 nan 0.000 0.474 100 F N 2.419 122.491 119.950 0.204 0.000 2.384 100 F HA 0.280 4.763 4.527 -0.073 0.000 0.338 100 F C 0.888 176.809 175.800 0.201 0.000 1.103 100 F CA -1.283 56.817 58.000 0.167 0.000 1.157 100 F CB 1.044 40.097 39.000 0.089 0.000 1.167 100 F HN -0.186 nan 8.300 nan 0.000 0.529 101 R N 2.076 122.741 120.500 0.275 0.000 2.577 101 R HA 0.179 4.474 4.340 -0.074 0.000 0.269 101 R C 0.745 177.068 176.300 0.038 0.000 1.084 101 R CA -0.909 55.184 56.100 -0.012 0.000 1.163 101 R CB 0.480 30.628 30.300 -0.252 0.000 1.100 101 R HN 0.547 nan 8.270 nan 0.000 0.547 102 L N 1.562 122.785 121.223 0.000 0.000 2.079 102 L HA -0.169 4.127 4.340 -0.074 0.000 0.210 102 L C 2.095 178.910 176.870 -0.092 0.000 1.081 102 L CA 1.339 56.170 54.840 -0.014 0.000 0.752 102 L CB -0.885 41.194 42.059 0.034 0.000 0.896 102 L HN 0.611 nan 8.230 nan 0.000 0.433 103 L N -0.497 120.669 121.223 -0.096 0.000 2.012 103 L HA -0.122 4.173 4.340 -0.074 0.000 0.210 103 L C 2.344 179.119 176.870 -0.158 0.000 1.073 103 L CA 2.106 56.872 54.840 -0.122 0.000 0.748 103 L CB -1.075 40.920 42.059 -0.106 0.000 0.891 103 L HN 0.286 nan 8.230 nan 0.000 0.431 104 G N -1.047 107.669 108.800 -0.140 0.000 2.422 104 G HA2 -0.245 3.670 3.960 -0.074 0.000 0.218 104 G HA3 -0.245 3.670 3.960 -0.074 0.000 0.218 104 G C 1.566 176.036 174.900 -0.717 0.000 1.140 104 G CA 0.810 45.754 45.100 -0.260 0.000 0.775 104 G HN 0.382 nan 8.290 nan 0.000 0.545 105 L N 0.497 121.367 121.223 -0.588 0.000 2.027 105 L HA 0.091 4.386 4.340 -0.074 0.000 0.206 105 L C 2.892 179.509 176.870 -0.421 0.000 1.074 105 L CA 1.617 56.105 54.840 -0.588 0.000 0.745 105 L CB -0.408 41.459 42.059 -0.321 0.000 0.898 105 L HN 0.093 nan 8.230 nan 0.000 0.433 106 R N -0.441 119.874 120.500 -0.307 0.000 2.105 106 R HA -0.211 4.084 4.340 -0.074 0.000 0.239 106 R C 2.255 178.402 176.300 -0.254 0.000 1.135 106 R CA 1.563 57.511 56.100 -0.254 0.000 0.967 106 R CB -0.555 29.624 30.300 -0.203 0.000 0.861 106 R HN 0.585 nan 8.270 nan 0.000 0.442 107 E N 0.946 120.988 120.200 -0.263 0.000 2.058 107 E HA -0.183 4.122 4.350 -0.074 0.000 0.194 107 E C 1.890 178.343 176.600 -0.246 0.000 0.997 107 E CA 1.565 57.830 56.400 -0.225 0.000 0.801 107 E CB 0.075 29.657 29.700 -0.196 0.000 0.746 107 E HN 0.135 nan 8.360 nan 0.000 0.450 108 V N 1.586 121.304 119.914 -0.327 0.000 2.343 108 V HA -0.245 3.830 4.120 -0.074 0.000 0.247 108 V C 2.230 178.139 176.094 -0.309 0.000 1.051 108 V CA 2.245 64.368 62.300 -0.295 0.000 1.036 108 V CB -0.512 31.125 31.823 -0.310 0.000 0.654 108 V HN 0.298 nan 8.190 nan 0.000 0.451 109 E N -0.359 119.652 120.200 -0.315 0.000 2.107 109 E HA -0.221 4.084 4.350 -0.074 0.000 0.191 109 E C 2.402 178.805 176.600 -0.329 0.000 0.982 109 E CA 0.914 57.104 56.400 -0.351 0.000 0.809 109 E CB -0.138 29.372 29.700 -0.316 0.000 0.756 109 E HN 0.387 nan 8.360 nan 0.000 0.459 110 R N 1.645 121.996 120.500 -0.249 0.000 2.083 110 R HA -0.189 4.107 4.340 -0.074 0.000 0.237 110 R C 2.281 178.468 176.300 -0.188 0.000 1.137 110 R CA 1.913 57.897 56.100 -0.193 0.000 0.951 110 R CB -0.133 30.076 30.300 -0.153 0.000 0.851 110 R HN -0.008 nan 8.270 nan 0.000 0.434 111 K N 0.777 121.057 120.400 -0.199 0.000 2.103 111 K HA -0.155 4.121 4.320 -0.074 0.000 0.207 111 K C 1.797 178.274 176.600 -0.205 0.000 1.048 111 K CA 2.027 58.208 56.287 -0.177 0.000 0.930 111 K CB -0.292 32.105 32.500 -0.172 0.000 0.716 111 K HN 0.508 nan 8.250 nan 0.000 0.444 112 I N -3.851 116.529 120.570 -0.316 0.000 3.419 112 I HA 0.303 4.428 4.170 -0.074 0.000 0.286 112 I C 0.978 176.988 176.117 -0.178 0.000 1.268 112 I CA 0.593 61.695 61.300 -0.330 0.000 1.414 112 I CB 0.308 37.926 38.000 -0.638 0.000 1.074 112 I HN 0.339 nan 8.210 nan 0.000 0.457 113 G N 1.363 110.024 108.800 -0.232 0.000 2.141 113 G HA2 -0.259 3.656 3.960 -0.074 0.000 0.231 113 G HA3 -0.259 3.656 3.960 -0.074 0.000 0.231 113 G C 0.908 175.645 174.900 -0.272 0.000 0.984 113 G CA 0.217 45.247 45.100 -0.117 0.000 0.660 113 G HN 0.699 nan 8.290 nan 0.000 0.525 114 A N -0.718 121.660 122.820 -0.736 0.000 2.169 114 A HA 0.651 4.926 4.320 -0.074 0.000 0.212 114 A C 0.976 178.350 177.584 -0.350 0.000 1.153 114 A CA 0.820 52.297 52.037 -0.934 0.000 0.756 114 A CB 0.125 18.299 19.000 -1.377 0.000 0.813 114 A HN 0.696 nan 8.150 nan 0.000 0.471 115 I N 1.739 122.159 120.570 -0.251 0.000 2.406 115 I HA 0.284 4.409 4.170 -0.074 0.000 0.290 115 I C -2.157 173.914 176.117 -0.077 0.000 0.999 115 I CA -2.450 58.767 61.300 -0.137 0.000 1.124 115 I CB 2.232 40.143 38.000 -0.148 0.000 1.289 115 I HN 0.093 nan 8.210 nan 0.000 0.441 116 P HA 0.204 nan 4.420 nan 0.000 0.271 116 P C -2.389 174.906 177.300 -0.007 0.000 1.233 116 P CA -0.959 62.141 63.100 -0.001 0.000 0.789 116 P CB 0.198 31.914 31.700 0.027 0.000 0.951 117 P HA -0.027 nan 4.420 nan 0.000 0.213 117 P C 0.076 177.387 177.300 0.019 0.000 1.170 117 P CA 1.266 64.366 63.100 0.001 0.000 0.889 117 P CB -0.019 31.684 31.700 0.005 0.000 0.782 118 E N 0.431 120.654 120.200 0.039 0.000 2.166 118 E HA 0.151 4.457 4.350 -0.074 0.000 0.279 118 E C -0.119 176.534 176.600 0.089 0.000 1.095 118 E CA 0.050 56.491 56.400 0.068 0.000 0.888 118 E CB -0.326 29.419 29.700 0.075 0.000 1.041 118 E HN 0.203 nan 8.360 nan 0.000 0.414 119 T N 0.950 115.571 114.554 0.112 0.000 2.889 119 T HA 0.528 4.833 4.350 -0.074 0.000 0.291 119 T C 0.230 175.087 174.700 0.261 0.000 0.995 119 T CA -0.823 61.371 62.100 0.158 0.000 1.092 119 T CB 0.522 69.475 68.868 0.141 0.000 0.954 119 T HN 0.157 nan 8.240 nan 0.000 0.506 120 I N 3.823 124.544 120.570 0.252 0.000 2.336 120 I HA 0.564 4.690 4.170 -0.074 0.000 0.292 120 I C -0.494 175.772 176.117 0.247 0.000 0.991 120 I CA -0.848 60.581 61.300 0.215 0.000 1.227 120 I CB 0.517 38.586 38.000 0.116 0.000 1.366 120 I HN 0.822 nan 8.210 nan 0.000 0.466 121 Y N 5.215 125.501 120.300 -0.023 0.000 2.624 121 Y HA 0.833 5.345 4.550 -0.063 0.000 0.334 121 Y C -1.282 174.572 175.900 -0.076 0.000 1.155 121 Y CA -1.838 56.195 58.100 -0.112 0.000 1.046 121 Y CB 0.755 39.097 38.460 -0.197 0.000 1.316 121 Y HN 0.420 nan 8.280 nan 0.000 0.457 122 V N -1.062 118.697 119.914 -0.259 0.000 3.102 122 V HA 0.608 4.683 4.120 -0.074 0.000 0.312 122 V C -0.968 175.032 176.094 -0.157 0.000 1.135 122 V CA -1.022 61.088 62.300 -0.317 0.000 1.022 122 V CB 1.767 33.489 31.823 -0.168 0.000 1.056 122 V HN 1.186 nan 8.190 nan 0.000 0.436 123 H N 2.851 121.717 119.070 -0.340 0.000 2.722 123 H HA 0.408 4.919 4.556 -0.075 0.000 0.328 123 H C -1.914 173.289 175.328 -0.209 0.000 1.067 123 H CA -1.191 54.643 56.048 -0.355 0.000 1.447 123 H CB 2.002 31.257 29.762 -0.845 0.000 1.469 123 H HN 0.515 nan 8.280 nan 0.000 0.544 124 P HA -0.212 nan 4.420 nan 0.000 0.216 124 P C 0.909 178.295 177.300 0.142 0.000 1.150 124 P CA 1.333 64.426 63.100 -0.012 0.000 0.843 124 P CB 0.228 31.897 31.700 -0.051 0.000 0.787 125 M N -2.230 117.570 119.600 0.333 0.000 2.561 125 M HA 0.056 4.491 4.480 -0.074 0.000 0.238 125 M C 0.832 177.295 176.300 0.273 0.000 1.131 125 M CA 0.201 55.644 55.300 0.238 0.000 1.046 125 M CB -1.589 31.118 32.600 0.180 0.000 1.532 125 M HN 0.150 nan 8.290 nan 0.000 0.497 126 H N -0.411 118.714 119.070 0.091 0.000 2.544 126 H HA 0.212 4.724 4.556 -0.073 0.000 0.365 126 H C 0.407 175.719 175.328 -0.026 0.000 1.268 126 H CA -0.603 55.434 56.048 -0.019 0.000 1.400 126 H CB 1.059 30.800 29.762 -0.034 0.000 1.538 126 H HN 0.073 nan 8.280 nan 0.000 0.597 127 S N 0.751 116.485 115.700 0.056 0.000 2.563 127 S HA -0.094 4.331 4.470 -0.074 0.000 0.284 127 S C 1.303 175.896 174.600 -0.011 0.000 1.331 127 S CA -0.625 57.569 58.200 -0.010 0.000 1.047 127 S CB 0.384 63.556 63.200 -0.047 0.000 0.859 127 S HN 0.468 nan 8.310 nan 0.000 0.514 128 L N 4.941 126.136 121.223 -0.047 0.000 2.131 128 L HA 0.014 4.310 4.340 -0.074 0.000 0.210 128 L C 2.172 179.013 176.870 -0.047 0.000 1.092 128 L CA 1.961 56.766 54.840 -0.060 0.000 0.759 128 L CB -0.879 41.131 42.059 -0.082 0.000 0.903 128 L HN 0.904 nan 8.230 nan 0.000 0.435 129 M N -0.381 119.191 119.600 -0.048 0.000 2.202 129 M HA -0.215 4.220 4.480 -0.074 0.000 0.262 129 M C 1.606 177.879 176.300 -0.046 0.000 1.063 129 M CA 1.611 56.880 55.300 -0.051 0.000 1.097 129 M CB -0.691 31.878 32.600 -0.052 0.000 1.382 129 M HN 0.284 nan 8.290 nan 0.000 0.413 130 D N -0.026 120.355 120.400 -0.031 0.000 2.117 130 D HA -0.089 4.506 4.640 -0.074 0.000 0.197 130 D C 1.994 178.271 176.300 -0.039 0.000 0.987 130 D CA 1.766 55.751 54.000 -0.025 0.000 0.829 130 D CB -0.464 40.340 40.800 0.005 0.000 0.961 130 D HN 0.486 nan 8.370 nan 0.000 0.460 131 A N 0.350 123.145 122.820 -0.042 0.000 1.902 131 A HA -0.183 4.092 4.320 -0.074 0.000 0.217 131 A C 2.535 180.096 177.584 -0.039 0.000 1.181 131 A CA 1.408 53.416 52.037 -0.048 0.000 0.623 131 A CB -0.945 18.021 19.000 -0.056 0.000 0.818 131 A HN 0.365 nan 8.150 nan 0.000 0.443 132 C N -0.608 118.665 119.300 -0.044 0.000 2.432 132 C HA -0.066 4.350 4.460 -0.074 0.000 0.277 132 C C 2.635 177.594 174.990 -0.051 0.000 1.249 132 C CA 1.004 59.992 59.018 -0.050 0.000 1.725 132 C CB -1.591 26.106 27.740 -0.072 0.000 2.028 132 C HN 0.614 nan 8.230 nan 0.000 0.477 133 L N 1.122 122.314 121.223 -0.052 0.000 2.056 133 L HA -0.122 4.173 4.340 -0.074 0.000 0.207 133 L C 2.928 179.809 176.870 0.019 0.000 1.078 133 L CA 1.505 56.335 54.840 -0.017 0.000 0.749 133 L CB -0.898 41.158 42.059 -0.006 0.000 0.901 133 L HN 0.344 nan 8.230 nan 0.000 0.433 134 A N 0.090 122.909 122.820 -0.001 0.000 1.851 134 A HA -0.262 4.014 4.320 -0.074 0.000 0.216 134 A C 2.330 179.928 177.584 0.024 0.000 1.195 134 A CA 1.882 53.922 52.037 0.004 0.000 0.622 134 A CB -0.596 18.387 19.000 -0.028 0.000 0.831 134 A HN 0.306 nan 8.150 nan 0.000 0.444 135 M N -0.335 119.275 119.600 0.017 0.000 2.106 135 M HA -0.199 4.236 4.480 -0.074 0.000 0.259 135 M C 2.564 178.895 176.300 0.051 0.000 1.068 135 M CA 1.983 57.302 55.300 0.032 0.000 1.100 135 M CB -0.339 32.272 32.600 0.020 0.000 1.351 135 M HN 0.630 nan 8.290 nan 0.000 0.404 136 S N 0.092 115.826 115.700 0.055 0.000 2.355 136 S HA -0.157 4.268 4.470 -0.074 0.000 0.222 136 S C 1.767 176.437 174.600 0.117 0.000 1.031 136 S CA 1.452 59.713 58.200 0.102 0.000 0.993 136 S CB 0.030 63.307 63.200 0.128 0.000 0.859 136 S HN 0.293 nan 8.310 nan 0.000 0.453 137 K N 1.936 122.397 120.400 0.102 0.000 1.969 137 K HA 0.000 4.275 4.320 -0.074 0.000 0.216 137 K C 1.360 178.003 176.600 0.071 0.000 1.048 137 K CA 1.354 57.692 56.287 0.085 0.000 0.948 137 K CB -0.563 31.978 32.500 0.068 0.000 0.726 137 K HN 0.609 nan 8.250 nan 0.000 0.442 138 S N 0.635 116.374 115.700 0.064 0.000 2.596 138 S HA 0.121 4.546 4.470 -0.074 0.000 0.260 138 S C 0.385 175.027 174.600 0.070 0.000 1.336 138 S CA -0.434 57.805 58.200 0.066 0.000 0.993 138 S CB 0.724 63.963 63.200 0.064 0.000 0.923 138 S HN 0.136 nan 8.310 nan 0.000 0.567 139 R N 0.596 121.140 120.500 0.074 0.000 2.893 139 R HA 0.347 4.642 4.340 -0.074 0.000 0.317 139 R C 0.256 176.599 176.300 0.072 0.000 1.239 139 R CA -0.062 56.082 56.100 0.074 0.000 1.128 139 R CB -0.706 29.640 30.300 0.077 0.000 1.377 139 R HN 0.727 nan 8.270 nan 0.000 0.583 140 A N 1.028 123.889 122.820 0.068 0.000 2.425 140 A HA 0.207 4.482 4.320 -0.074 0.000 0.249 140 A C 0.837 178.457 177.584 0.060 0.000 1.084 140 A CA -0.177 51.900 52.037 0.067 0.000 0.781 140 A CB 0.433 19.473 19.000 0.066 0.000 1.019 140 A HN 0.375 nan 8.150 nan 0.000 0.490 141 R N 0.180 120.718 120.500 0.064 0.000 2.397 141 R HA 0.132 4.427 4.340 -0.074 0.000 0.241 141 R C 0.071 176.406 176.300 0.059 0.000 0.914 141 R CA 0.263 56.401 56.100 0.062 0.000 1.071 141 R CB 0.288 30.633 30.300 0.076 0.000 1.116 141 R HN 0.845 nan 8.270 nan 0.000 0.524 142 R N 0.088 120.621 120.500 0.054 0.000 2.774 142 R HA 0.568 4.863 4.340 -0.074 0.000 0.272 142 R C -1.352 174.970 176.300 0.036 0.000 1.000 142 R CA -0.805 55.320 56.100 0.042 0.000 0.906 142 R CB 1.712 32.041 30.300 0.048 0.000 1.227 142 R HN -0.070 nan 8.270 nan 0.000 0.468 143 I N 1.894 122.472 120.570 0.013 0.000 2.644 143 I HA 0.417 4.542 4.170 -0.074 0.000 0.291 143 I C -2.708 173.391 176.117 -0.031 0.000 1.180 143 I CA -2.524 58.778 61.300 0.004 0.000 1.040 143 I CB 3.332 41.326 38.000 -0.010 0.000 1.255 143 I HN 0.595 nan 8.210 nan 0.000 0.422 144 P HA 0.248 nan 4.420 nan 0.000 0.278 144 P C -1.344 175.872 177.300 -0.139 0.000 1.238 144 P CA -0.216 62.799 63.100 -0.141 0.000 0.794 144 P CB 0.958 32.443 31.700 -0.359 0.000 0.955 145 L N 4.104 125.250 121.223 -0.128 0.000 2.276 145 L HA 0.492 4.787 4.340 -0.074 0.000 0.286 145 L C 0.116 176.909 176.870 -0.129 0.000 1.024 145 L CA -0.620 54.154 54.840 -0.110 0.000 0.826 145 L CB 0.759 42.766 42.059 -0.087 0.000 1.211 145 L HN 0.190 nan 8.230 nan 0.000 0.422 146 I N 2.068 122.567 120.570 -0.119 0.000 2.436 146 I HA 0.436 4.562 4.170 -0.074 0.000 0.289 146 I C -0.513 175.499 176.117 -0.175 0.000 1.010 146 I CA -0.251 60.973 61.300 -0.126 0.000 1.098 146 I CB 2.123 40.037 38.000 -0.143 0.000 1.266 146 I HN 0.501 nan 8.210 nan 0.000 0.434 147 D N 4.302 124.582 120.400 -0.200 0.000 2.449 147 D HA 0.680 5.276 4.640 -0.074 0.000 0.250 147 D C -1.127 175.135 176.300 -0.063 0.000 1.050 147 D CA -0.370 53.486 54.000 -0.239 0.000 1.024 147 D CB 2.942 43.574 40.800 -0.279 0.000 1.218 147 D HN 0.152 nan 8.370 nan 0.000 0.566 148 V N 1.495 121.404 119.914 -0.009 0.000 2.656 148 V HA 0.220 4.296 4.120 -0.074 0.000 0.307 148 V C -0.436 175.678 176.094 0.034 0.000 1.051 148 V CA -0.950 61.367 62.300 0.029 0.000 0.893 148 V CB 1.862 33.711 31.823 0.043 0.000 0.999 148 V HN 0.458 nan 8.190 nan 0.000 0.426 149 D N 3.155 123.579 120.400 0.040 0.000 2.352 149 D HA 0.258 4.853 4.640 -0.074 0.000 0.245 149 D C 1.242 177.563 176.300 0.035 0.000 1.224 149 D CA 0.456 54.477 54.000 0.036 0.000 0.879 149 D CB 1.785 42.609 40.800 0.040 0.000 1.057 149 D HN 0.691 nan 8.370 nan 0.000 0.491 150 G N 3.401 112.221 108.800 0.032 0.000 2.471 150 G HA2 -0.259 3.656 3.960 -0.074 0.000 0.219 150 G HA3 -0.259 3.656 3.960 -0.074 0.000 0.219 150 G C 1.299 176.214 174.900 0.024 0.000 1.125 150 G CA 0.422 45.539 45.100 0.029 0.000 0.775 150 G HN 0.491 nan 8.290 nan 0.000 0.548 151 E N 0.447 120.660 120.200 0.023 0.000 2.152 151 E HA -0.068 4.237 4.350 -0.074 0.000 0.192 151 E C 2.454 179.067 176.600 0.021 0.000 0.983 151 E CA 1.709 58.120 56.400 0.019 0.000 0.818 151 E CB -0.012 29.699 29.700 0.017 0.000 0.758 151 E HN 0.460 nan 8.360 nan 0.000 0.467 152 T N -5.252 109.318 114.554 0.028 0.000 3.004 152 T HA 0.327 4.633 4.350 -0.074 0.000 0.266 152 T C 1.514 176.233 174.700 0.031 0.000 0.986 152 T CA 0.336 62.454 62.100 0.031 0.000 0.902 152 T CB 0.604 69.498 68.868 0.042 0.000 1.118 152 T HN 0.238 nan 8.240 nan 0.000 0.522 153 G N 1.387 110.206 108.800 0.031 0.000 2.189 153 G HA2 -0.294 3.622 3.960 -0.074 0.000 0.267 153 G HA3 -0.294 3.622 3.960 -0.074 0.000 0.267 153 G C 0.238 175.161 174.900 0.039 0.000 0.975 153 G CA 0.422 45.539 45.100 0.027 0.000 0.644 153 G HN 0.884 nan 8.290 nan 0.000 0.537 154 S N 0.541 116.281 115.700 0.066 0.000 2.549 154 S HA 0.426 4.851 4.470 -0.074 0.000 0.279 154 S C 0.550 175.238 174.600 0.146 0.000 1.321 154 S CA -0.152 58.122 58.200 0.124 0.000 1.054 154 S CB 0.489 63.786 63.200 0.162 0.000 0.899 154 S HN 0.417 nan 8.310 nan 0.000 0.497 155 E N 3.099 123.424 120.200 0.209 0.000 2.313 155 E HA 0.200 4.505 4.350 -0.074 0.000 0.276 155 E C -0.374 176.386 176.600 0.267 0.000 1.031 155 E CA -0.066 56.452 56.400 0.197 0.000 0.857 155 E CB 1.052 30.855 29.700 0.172 0.000 1.040 155 E HN 0.553 nan 8.360 nan 0.000 0.408 156 M N 4.627 124.289 119.600 0.104 0.000 2.072 156 M HA 0.328 4.763 4.480 -0.074 0.000 0.331 156 M C -1.311 174.985 176.300 -0.007 0.000 1.004 156 M CA -0.489 54.825 55.300 0.024 0.000 0.952 156 M CB 0.494 33.084 32.600 -0.016 0.000 1.511 156 M HN 0.468 nan 8.290 nan 0.000 0.422 157 I N 5.606 126.170 120.570 -0.011 0.000 2.379 157 I HA 0.076 4.202 4.170 -0.074 0.000 0.290 157 I C 0.740 176.844 176.117 -0.021 0.000 1.063 157 I CA -0.441 60.846 61.300 -0.022 0.000 1.351 157 I CB 1.047 39.066 38.000 0.032 0.000 1.410 157 I HN 0.595 nan 8.210 nan 0.000 0.505 158 V N 4.201 124.110 119.914 -0.008 0.000 2.374 158 V HA -0.000 4.075 4.120 -0.074 0.000 0.241 158 V C 0.891 177.094 176.094 0.180 0.000 1.034 158 V CA 1.096 63.440 62.300 0.074 0.000 1.037 158 V CB 0.393 32.254 31.823 0.063 0.000 0.682 158 V HN 0.843 nan 8.190 nan 0.000 0.463 159 S N -2.288 113.451 115.700 0.065 0.000 2.724 159 S HA 0.610 5.035 4.470 -0.074 0.000 0.278 159 S C -1.933 172.640 174.600 -0.046 0.000 1.190 159 S CA -0.354 57.857 58.200 0.019 0.000 0.860 159 S CB 1.980 65.079 63.200 -0.168 0.000 1.206 159 S HN -0.091 nan 8.310 nan 0.000 0.507 160 V N 2.308 122.180 119.914 -0.070 0.000 2.524 160 V HA 0.544 4.619 4.120 -0.074 0.000 0.297 160 V C -1.100 174.948 176.094 -0.077 0.000 1.035 160 V CA -0.531 61.736 62.300 -0.055 0.000 0.867 160 V CB 1.316 33.131 31.823 -0.013 0.000 1.004 160 V HN 0.701 nan 8.190 nan 0.000 0.426 161 L N 3.897 125.072 121.223 -0.079 0.000 2.326 161 L HA 0.629 4.924 4.340 -0.074 0.000 0.278 161 L C 0.557 177.404 176.870 -0.038 0.000 1.092 161 L CA 0.908 55.696 54.840 -0.087 0.000 0.810 161 L CB 1.762 43.756 42.059 -0.108 0.000 1.153 161 L HN 0.698 nan 8.230 nan 0.000 0.439 162 T N 2.095 116.633 114.554 -0.026 0.000 2.888 162 T HA 0.233 4.538 4.350 -0.074 0.000 0.284 162 T C 0.891 175.598 174.700 0.010 0.000 1.017 162 T CA -0.387 61.727 62.100 0.023 0.000 1.022 162 T CB 1.486 70.398 68.868 0.072 0.000 1.013 162 T HN 0.662 nan 8.240 nan 0.000 0.465 163 Q N 1.378 121.194 119.800 0.027 0.000 2.152 163 Q HA -0.203 4.092 4.340 -0.074 0.000 0.206 163 Q C 1.469 177.463 176.000 -0.010 0.000 0.985 163 Q CA 1.800 57.608 55.803 0.008 0.000 0.863 163 Q CB -0.237 28.509 28.738 0.014 0.000 0.904 163 Q HN 0.820 nan 8.270 nan 0.000 0.422 164 Y N 0.950 121.176 120.300 -0.124 0.000 2.200 164 Y HA -0.166 4.339 4.550 -0.075 0.000 0.290 164 Y C 2.135 177.979 175.900 -0.095 0.000 1.137 164 Y CA 1.191 59.175 58.100 -0.194 0.000 1.163 164 Y CB 0.219 38.469 38.460 -0.350 0.000 0.988 164 Y HN -0.092 nan 8.280 nan 0.000 0.518 165 R N 0.407 120.767 120.500 -0.232 0.000 2.189 165 R HA -0.056 4.239 4.340 -0.074 0.000 0.218 165 R C 2.099 178.299 176.300 -0.166 0.000 1.074 165 R CA 1.256 57.188 56.100 -0.281 0.000 0.991 165 R CB -0.470 29.752 30.300 -0.129 0.000 0.883 165 R HN 0.512 nan 8.270 nan 0.000 0.457 166 I N 0.477 120.989 120.570 -0.098 0.000 2.233 166 I HA -0.228 3.897 4.170 -0.074 0.000 0.243 166 I C 2.230 178.394 176.117 0.078 0.000 1.093 166 I CA 1.010 62.319 61.300 0.014 0.000 1.380 166 I CB -0.304 37.701 38.000 0.009 0.000 1.067 166 I HN 0.040 nan 8.210 nan 0.000 0.413 167 L N 0.819 122.033 121.223 -0.014 0.000 2.083 167 L HA -0.227 4.069 4.340 -0.074 0.000 0.209 167 L C 2.641 179.503 176.870 -0.013 0.000 1.083 167 L CA 1.404 56.265 54.840 0.034 0.000 0.752 167 L CB -0.517 41.494 42.059 -0.081 0.000 0.899 167 L HN 0.232 nan 8.230 nan 0.000 0.433 168 K N 0.086 120.329 120.400 -0.261 0.000 2.057 168 K HA -0.238 4.037 4.320 -0.074 0.000 0.207 168 K C 2.187 178.737 176.600 -0.083 0.000 1.049 168 K CA 1.532 57.650 56.287 -0.283 0.000 0.931 168 K CB -0.185 31.960 32.500 -0.592 0.000 0.714 168 K HN 0.158 nan 8.250 nan 0.000 0.440 169 F N 1.217 121.082 119.950 -0.142 0.000 2.171 169 F HA -0.135 4.349 4.527 -0.073 0.000 0.300 169 F C 1.716 177.520 175.800 0.006 0.000 1.090 169 F CA 1.266 59.233 58.000 -0.056 0.000 1.293 169 F CB 0.036 39.015 39.000 -0.035 0.000 1.013 169 F HN -0.032 nan 8.300 nan 0.000 0.486 170 I N 0.038 120.587 120.570 -0.035 0.000 2.315 170 I HA -0.274 3.852 4.170 -0.074 0.000 0.248 170 I C 2.595 178.520 176.117 -0.320 0.000 1.117 170 I CA 1.355 62.552 61.300 -0.171 0.000 1.404 170 I CB -0.542 37.485 38.000 0.045 0.000 1.071 170 I HN 0.288 nan 8.210 nan 0.000 0.419 171 S N 0.408 116.024 115.700 -0.141 0.000 2.406 171 S HA -0.153 4.272 4.470 -0.074 0.000 0.228 171 S C 2.001 176.466 174.600 -0.225 0.000 1.020 171 S CA 0.768 58.890 58.200 -0.129 0.000 0.965 171 S CB -0.379 62.862 63.200 0.068 0.000 0.798 171 S HN 0.343 nan 8.310 nan 0.000 0.488 172 M N 1.312 120.767 119.600 -0.242 0.000 2.349 172 M HA 0.167 4.602 4.480 -0.074 0.000 0.266 172 M C 1.560 177.683 176.300 -0.295 0.000 1.076 172 M CA 0.917 56.077 55.300 -0.233 0.000 1.126 172 M CB 0.025 32.513 32.600 -0.187 0.000 1.392 172 M HN 0.356 nan 8.290 nan 0.000 0.440 173 N N -1.591 116.840 118.700 -0.449 0.000 2.557 173 N HA 0.138 4.834 4.740 -0.074 0.000 0.217 173 N C -0.332 174.793 175.510 -0.640 0.000 1.062 173 N CA 0.273 53.011 53.050 -0.521 0.000 0.863 173 N CB 0.582 38.683 38.487 -0.645 0.000 1.390 173 N HN 0.232 nan 8.380 nan 0.000 0.445 174 C N 3.131 121.946 119.300 -0.808 0.000 2.442 174 C HA 0.234 4.650 4.460 -0.074 0.000 0.362 174 C C 1.947 176.661 174.990 -0.460 0.000 1.242 174 C CA -0.765 57.816 59.018 -0.729 0.000 1.741 174 C CB 0.070 27.332 27.740 -0.797 0.000 2.378 174 C HN 0.370 nan 8.230 nan 0.000 0.549 175 K N 1.793 121.988 120.400 -0.341 0.000 2.209 175 K HA -0.154 4.122 4.320 -0.074 0.000 0.204 175 K C 1.382 177.852 176.600 -0.217 0.000 1.048 175 K CA 1.566 57.714 56.287 -0.232 0.000 0.940 175 K CB 0.163 32.560 32.500 -0.173 0.000 0.729 175 K HN 0.674 nan 8.250 nan 0.000 0.451 176 E N -0.194 119.858 120.200 -0.247 0.000 2.333 176 E HA -0.133 4.172 4.350 -0.074 0.000 0.198 176 E C 1.651 178.114 176.600 -0.229 0.000 1.007 176 E CA 1.593 57.870 56.400 -0.204 0.000 0.845 176 E CB -0.199 29.386 29.700 -0.191 0.000 0.766 176 E HN 0.511 nan 8.360 nan 0.000 0.507 177 T N -1.492 112.861 114.554 -0.336 0.000 2.803 177 T HA -0.177 4.128 4.350 -0.074 0.000 0.269 177 T C 1.988 176.590 174.700 -0.162 0.000 1.052 177 T CA 1.083 62.954 62.100 -0.382 0.000 1.136 177 T CB -0.309 68.217 68.868 -0.569 0.000 0.864 177 T HN 0.186 nan 8.240 nan 0.000 0.467 178 A N 0.770 123.515 122.820 -0.126 0.000 2.209 178 A HA 0.339 4.615 4.320 -0.074 0.000 0.212 178 A C 2.073 179.631 177.584 -0.043 0.000 1.158 178 A CA 0.741 52.741 52.037 -0.062 0.000 0.742 178 A CB -0.747 18.216 19.000 -0.061 0.000 0.790 178 A HN 0.582 nan 8.150 nan 0.000 0.472 179 M N -0.613 118.954 119.600 -0.056 0.000 2.371 179 M HA 0.274 4.709 4.480 -0.074 0.000 0.246 179 M C -0.286 176.007 176.300 -0.012 0.000 1.103 179 M CA 0.292 55.572 55.300 -0.033 0.000 1.010 179 M CB 0.326 32.901 32.600 -0.043 0.000 1.457 179 M HN 0.142 nan 8.290 nan 0.000 0.486 180 L N 1.508 122.728 121.223 -0.004 0.000 2.423 180 L HA 0.226 4.521 4.340 -0.074 0.000 0.249 180 L C 0.777 177.673 176.870 0.042 0.000 1.276 180 L CA -0.065 54.795 54.840 0.034 0.000 1.199 180 L CB -0.430 41.669 42.059 0.067 0.000 1.407 180 L HN 0.261 nan 8.230 nan 0.000 0.410 181 R N 0.575 121.093 120.500 0.031 0.000 2.468 181 R HA 0.217 4.512 4.340 -0.074 0.000 0.280 181 R C -0.086 176.230 176.300 0.027 0.000 0.963 181 R CA -0.217 55.900 56.100 0.027 0.000 1.083 181 R CB 0.542 30.853 30.300 0.018 0.000 1.200 181 R HN 0.223 nan 8.270 nan 0.000 0.541 182 V N 4.993 124.926 119.914 0.031 0.000 2.508 182 V HA 0.124 4.199 4.120 -0.074 0.000 0.281 182 V C -1.822 174.284 176.094 0.019 0.000 1.041 182 V CA -1.648 60.668 62.300 0.027 0.000 1.016 182 V CB 0.901 32.747 31.823 0.038 0.000 0.984 182 V HN 0.038 nan 8.190 nan 0.000 0.478 183 P HA 0.037 nan 4.420 nan 0.000 0.267 183 P C 0.737 178.045 177.300 0.013 0.000 1.200 183 P CA -0.319 62.792 63.100 0.019 0.000 0.772 183 P CB 0.798 32.508 31.700 0.016 0.000 0.855 184 L N 2.727 123.973 121.223 0.039 0.000 2.079 184 L HA -0.194 4.102 4.340 -0.074 0.000 0.210 184 L C 2.015 178.895 176.870 0.017 0.000 1.081 184 L CA 1.871 56.754 54.840 0.073 0.000 0.752 184 L CB -1.742 40.435 42.059 0.195 0.000 0.896 184 L HN 0.558 nan 8.230 nan 0.000 0.433 185 N N -1.081 117.599 118.700 -0.034 0.000 2.571 185 N HA -0.145 4.550 4.740 -0.074 0.000 0.189 185 N C 0.774 176.203 175.510 -0.135 0.000 1.154 185 N CA 0.189 53.138 53.050 -0.168 0.000 0.907 185 N CB -0.055 38.347 38.487 -0.141 0.000 0.977 185 N HN 0.544 nan 8.380 nan 0.000 0.449 186 Q N 0.134 119.892 119.800 -0.070 0.000 2.135 186 Q HA 0.351 4.646 4.340 -0.074 0.000 0.222 186 Q C -0.458 175.534 176.000 -0.013 0.000 0.808 186 Q CA -0.084 55.693 55.803 -0.043 0.000 1.049 186 Q CB 0.783 29.511 28.738 -0.017 0.000 1.168 186 Q HN 0.380 nan 8.270 nan 0.000 0.483 187 M N 0.247 119.832 119.600 -0.024 0.000 2.602 187 M HA 0.368 4.804 4.480 -0.074 0.000 0.312 187 M C -0.549 175.771 176.300 0.034 0.000 1.181 187 M CA -0.564 54.752 55.300 0.026 0.000 0.910 187 M CB 2.360 34.922 32.600 -0.063 0.000 1.723 187 M HN -0.211 nan 8.290 nan 0.000 0.459 188 T N 3.142 117.782 114.554 0.142 0.000 2.875 188 T HA 0.642 4.948 4.350 -0.074 0.000 0.307 188 T C -0.610 174.237 174.700 0.245 0.000 1.013 188 T CA -0.193 62.001 62.100 0.156 0.000 0.970 188 T CB -0.463 68.500 68.868 0.159 0.000 0.986 188 T HN 0.514 nan 8.240 nan 0.000 0.536 189 I N 1.472 122.167 120.570 0.209 0.000 2.785 189 I HA 0.560 4.686 4.170 -0.074 0.000 0.293 189 I C -0.012 176.308 176.117 0.339 0.000 1.446 189 I CA 0.064 61.477 61.300 0.188 0.000 1.028 189 I CB 1.508 39.425 38.000 -0.139 0.000 1.349 189 I HN 0.820 nan 8.210 nan 0.000 0.438 190 G N 3.958 112.877 108.800 0.198 0.000 2.828 190 G HA2 -0.115 3.800 3.960 -0.074 0.000 0.463 190 G HA3 -0.115 3.800 3.960 -0.074 0.000 0.463 190 G C -0.728 174.216 174.900 0.073 0.000 1.394 190 G CA -0.247 44.885 45.100 0.054 0.000 0.862 190 G HN 0.722 nan 8.290 nan 0.000 0.540 191 T N 0.183 114.607 114.554 -0.217 0.000 2.824 191 T HA 0.575 4.880 4.350 -0.074 0.000 0.282 191 T C -0.019 174.515 174.700 -0.276 0.000 0.993 191 T CA 0.077 62.138 62.100 -0.064 0.000 0.967 191 T CB 1.583 70.440 68.868 -0.019 0.000 0.960 191 T HN 0.627 nan 8.240 nan 0.000 0.441 192 W N 1.710 123.034 121.300 0.041 0.000 2.555 192 W HA 0.318 4.933 4.660 -0.074 0.000 0.324 192 W C 0.749 177.290 176.519 0.037 0.000 0.973 192 W CA -0.442 56.927 57.345 0.039 0.000 1.481 192 W CB 0.494 29.972 29.460 0.030 0.000 1.064 192 W HN 0.676 nan 8.180 nan 0.000 0.543 193 S N -0.293 115.535 115.700 0.214 0.000 2.618 193 S HA 0.400 4.825 4.470 -0.074 0.000 0.277 193 S C -0.118 174.538 174.600 0.093 0.000 1.138 193 S CA -0.794 57.490 58.200 0.139 0.000 0.844 193 S CB 1.273 64.549 63.200 0.126 0.000 1.127 193 S HN 0.103 nan 8.310 nan 0.000 0.474 194 N N 0.269 119.011 118.700 0.070 0.000 2.705 194 N HA -0.134 4.561 4.740 -0.074 0.000 0.255 194 N C -0.828 174.711 175.510 0.049 0.000 1.008 194 N CA 0.586 53.668 53.050 0.053 0.000 0.742 194 N CB -1.669 36.848 38.487 0.050 0.000 0.906 194 N HN 0.702 nan 8.380 nan 0.000 0.541 195 L N -0.267 120.984 121.223 0.046 0.000 2.380 195 L HA 0.416 4.711 4.340 -0.074 0.000 0.273 195 L C 1.153 178.043 176.870 0.033 0.000 1.138 195 L CA -0.525 54.339 54.840 0.041 0.000 0.832 195 L CB 0.646 42.727 42.059 0.036 0.000 1.124 195 L HN 0.286 nan 8.230 nan 0.000 0.454 196 A N 2.517 125.360 122.820 0.039 0.000 2.347 196 A HA 0.561 4.836 4.320 -0.074 0.000 0.287 196 A C 0.249 177.846 177.584 0.022 0.000 1.199 196 A CA -0.239 51.816 52.037 0.031 0.000 0.851 196 A CB 0.034 19.058 19.000 0.041 0.000 1.118 196 A HN 0.761 nan 8.150 nan 0.000 0.525 197 T N -0.777 113.777 114.554 -0.000 0.000 2.901 197 T HA 0.875 5.181 4.350 -0.074 0.000 0.293 197 T C -0.309 174.370 174.700 -0.035 0.000 1.084 197 T CA -0.122 61.963 62.100 -0.025 0.000 1.008 197 T CB 1.849 70.693 68.868 -0.039 0.000 1.170 197 T HN 1.720 nan 8.240 nan 0.000 0.509 198 A N 0.865 123.653 122.820 -0.052 0.000 2.486 198 A HA 0.955 5.230 4.320 -0.074 0.000 0.289 198 A C 0.011 177.551 177.584 -0.073 0.000 1.176 198 A CA -0.513 51.483 52.037 -0.068 0.000 0.757 198 A CB 1.379 20.329 19.000 -0.083 0.000 1.337 198 A HN 1.675 nan 8.150 nan 0.000 0.423 199 S N -0.430 115.221 115.700 -0.082 0.000 2.726 199 S HA 0.525 4.950 4.470 -0.074 0.000 0.308 199 S C 0.690 175.237 174.600 -0.090 0.000 1.115 199 S CA -0.652 57.502 58.200 -0.076 0.000 0.965 199 S CB 0.923 64.084 63.200 -0.066 0.000 1.145 199 S HN 0.507 nan 8.310 nan 0.000 0.532 200 M N 0.582 120.136 119.600 -0.077 0.000 2.460 200 M HA 0.024 4.460 4.480 -0.074 0.000 0.263 200 M C 1.138 177.382 176.300 -0.093 0.000 1.071 200 M CA 1.281 56.532 55.300 -0.080 0.000 1.096 200 M CB -1.670 30.894 32.600 -0.060 0.000 1.408 200 M HN 0.748 nan 8.290 nan 0.000 0.463 201 E N -0.385 119.762 120.200 -0.089 0.000 2.371 201 E HA 0.025 4.330 4.350 -0.074 0.000 0.194 201 E C 0.333 176.856 176.600 -0.128 0.000 1.012 201 E CA 0.224 56.568 56.400 -0.092 0.000 0.860 201 E CB -0.181 29.477 29.700 -0.070 0.000 0.811 201 E HN 0.307 nan 8.360 nan 0.000 0.502 202 T N 2.667 117.131 114.554 -0.149 0.000 2.934 202 T HA 0.020 4.325 4.350 -0.074 0.000 0.306 202 T C 0.310 174.833 174.700 -0.295 0.000 1.042 202 T CA -0.110 61.869 62.100 -0.202 0.000 1.145 202 T CB 0.437 69.193 68.868 -0.188 0.000 0.982 202 T HN -0.131 nan 8.240 nan 0.000 0.544 203 K N 2.903 123.057 120.400 -0.410 0.000 2.382 203 K HA 0.116 4.392 4.320 -0.074 0.000 0.275 203 K C 1.344 177.565 176.600 -0.632 0.000 1.009 203 K CA -0.269 55.642 56.287 -0.626 0.000 0.970 203 K CB 0.654 32.448 32.500 -1.177 0.000 0.934 203 K HN 0.305 nan 8.250 nan 0.000 0.479 204 V N 2.723 122.323 119.914 -0.524 0.000 2.407 204 V HA -0.288 3.788 4.120 -0.074 0.000 0.248 204 V C 2.025 177.921 176.094 -0.329 0.000 1.055 204 V CA 1.896 63.920 62.300 -0.460 0.000 1.049 204 V CB -0.919 30.710 31.823 -0.323 0.000 0.662 204 V HN 0.820 nan 8.190 nan 0.000 0.455 205 Y N -0.180 119.951 120.300 -0.283 0.000 2.333 205 Y HA -0.158 4.347 4.550 -0.075 0.000 0.290 205 Y C 2.094 177.808 175.900 -0.310 0.000 1.144 205 Y CA 1.468 59.302 58.100 -0.442 0.000 1.228 205 Y CB -0.680 37.149 38.460 -1.052 0.000 0.985 205 Y HN 0.224 nan 8.280 nan 0.000 0.542 206 D N 0.762 120.980 120.400 -0.303 0.000 2.137 206 D HA -0.102 4.493 4.640 -0.074 0.000 0.202 206 D C 2.400 178.639 176.300 -0.102 0.000 0.970 206 D CA 1.342 55.259 54.000 -0.137 0.000 0.837 206 D CB -0.203 40.469 40.800 -0.214 0.000 0.981 206 D HN 0.362 nan 8.370 nan 0.000 0.475 207 V N 1.501 121.316 119.914 -0.165 0.000 2.287 207 V HA -0.229 3.847 4.120 -0.074 0.000 0.248 207 V C 2.515 178.621 176.094 0.020 0.000 1.053 207 V CA 1.221 63.468 62.300 -0.088 0.000 1.027 207 V CB -0.353 31.352 31.823 -0.197 0.000 0.646 207 V HN 0.197 nan 8.190 nan 0.000 0.447 208 I N -0.073 120.513 120.570 0.027 0.000 2.614 208 I HA -0.191 3.934 4.170 -0.074 0.000 0.258 208 I C 2.436 178.624 176.117 0.119 0.000 1.189 208 I CA 1.468 62.840 61.300 0.119 0.000 1.462 208 I CB -0.229 37.858 38.000 0.145 0.000 1.092 208 I HN 0.324 nan 8.210 nan 0.000 0.442 209 K N 0.741 121.188 120.400 0.078 0.000 2.379 209 K HA 0.018 4.293 4.320 -0.074 0.000 0.194 209 K C 1.983 178.618 176.600 0.058 0.000 1.031 209 K CA 0.347 56.683 56.287 0.082 0.000 1.037 209 K CB 0.239 32.785 32.500 0.077 0.000 0.824 209 K HN 0.223 nan 8.250 nan 0.000 0.516 210 M N 0.708 120.337 119.600 0.049 0.000 2.123 210 M HA -0.075 4.360 4.480 -0.074 0.000 0.263 210 M C 1.861 178.204 176.300 0.071 0.000 1.069 210 M CA 1.421 56.751 55.300 0.048 0.000 1.133 210 M CB -0.053 32.569 32.600 0.038 0.000 1.356 210 M HN 0.136 nan 8.290 nan 0.000 0.415 211 L N -0.583 120.699 121.223 0.098 0.000 2.083 211 L HA -0.155 4.140 4.340 -0.074 0.000 0.209 211 L C 2.715 179.655 176.870 0.117 0.000 1.083 211 L CA 1.188 56.099 54.840 0.117 0.000 0.752 211 L CB -0.962 41.186 42.059 0.147 0.000 0.899 211 L HN 0.280 nan 8.230 nan 0.000 0.433 212 A N 0.005 122.899 122.820 0.123 0.000 1.854 212 A HA -0.178 4.097 4.320 -0.074 0.000 0.214 212 A C 2.211 179.828 177.584 0.055 0.000 1.192 212 A CA 1.415 53.527 52.037 0.126 0.000 0.611 212 A CB -0.463 18.635 19.000 0.164 0.000 0.832 212 A HN 0.391 nan 8.150 nan 0.000 0.442 213 E N -0.220 119.991 120.200 0.019 0.000 2.077 213 E HA -0.168 4.137 4.350 -0.074 0.000 0.193 213 E C 1.874 178.481 176.600 0.010 0.000 0.989 213 E CA 1.242 57.631 56.400 -0.018 0.000 0.800 213 E CB -0.111 29.579 29.700 -0.015 0.000 0.746 213 E HN 0.439 nan 8.360 nan 0.000 0.452 214 K N 0.446 120.868 120.400 0.036 0.000 2.365 214 K HA -0.041 4.234 4.320 -0.074 0.000 0.197 214 K C 0.434 177.069 176.600 0.058 0.000 1.042 214 K CA 0.158 56.472 56.287 0.045 0.000 0.987 214 K CB -0.008 32.522 32.500 0.051 0.000 0.779 214 K HN 0.023 nan 8.250 nan 0.000 0.484 215 N N 1.483 120.225 118.700 0.070 0.000 2.696 215 N HA -0.176 4.519 4.740 -0.074 0.000 0.256 215 N C -0.814 174.746 175.510 0.083 0.000 1.031 215 N CA 0.621 53.723 53.050 0.087 0.000 0.730 215 N CB -1.560 36.979 38.487 0.087 0.000 0.894 215 N HN 0.399 nan 8.380 nan 0.000 0.544 216 I N -2.904 117.719 120.570 0.088 0.000 2.846 216 I HA 0.533 4.659 4.170 -0.074 0.000 0.307 216 I C 1.268 177.445 176.117 0.099 0.000 1.053 216 I CA -0.492 60.860 61.300 0.087 0.000 1.050 216 I CB 1.887 39.939 38.000 0.087 0.000 1.239 216 I HN 0.085 nan 8.210 nan 0.000 0.439 217 S N 1.987 117.744 115.700 0.094 0.000 2.524 217 S HA 0.560 4.986 4.470 -0.074 0.000 0.216 217 S C 0.629 175.293 174.600 0.106 0.000 0.987 217 S CA 0.228 58.485 58.200 0.095 0.000 0.909 217 S CB -0.014 63.235 63.200 0.082 0.000 0.781 217 S HN 1.050 nan 8.310 nan 0.000 0.521 218 A N 0.398 123.298 122.820 0.132 0.000 2.594 218 A HA 0.713 4.988 4.320 -0.074 0.000 0.295 218 A C -1.398 176.310 177.584 0.206 0.000 1.071 218 A CA -0.671 51.473 52.037 0.178 0.000 0.685 218 A CB 1.650 20.782 19.000 0.219 0.000 1.285 218 A HN 0.334 nan 8.150 nan 0.000 0.405 219 V N 3.025 123.061 119.914 0.203 0.000 2.483 219 V HA 0.503 4.578 4.120 -0.074 0.000 0.297 219 V C -2.445 173.689 176.094 0.067 0.000 1.027 219 V CA -1.628 60.757 62.300 0.142 0.000 0.855 219 V CB 1.845 33.734 31.823 0.109 0.000 0.995 219 V HN 0.801 nan 8.190 nan 0.000 0.424 220 P HA 0.315 nan 4.420 nan 0.000 0.271 220 P C -0.716 176.468 177.300 -0.193 0.000 1.216 220 P CA 0.049 62.928 63.100 -0.369 0.000 0.776 220 P CB 0.923 32.243 31.700 -0.635 0.000 0.881 221 I N 3.030 123.490 120.570 -0.184 0.000 2.339 221 I HA 0.286 4.412 4.170 -0.074 0.000 0.290 221 I C 0.675 176.721 176.117 -0.118 0.000 0.994 221 I CA -0.858 60.376 61.300 -0.111 0.000 1.191 221 I CB 1.549 39.511 38.000 -0.064 0.000 1.343 221 I HN 0.152 nan 8.210 nan 0.000 0.458 222 V N 2.875 122.732 119.914 -0.095 0.000 3.103 222 V HA 0.699 4.775 4.120 -0.074 0.000 0.318 222 V C -0.455 175.604 176.094 -0.058 0.000 1.114 222 V CA -0.710 61.543 62.300 -0.079 0.000 1.020 222 V CB 1.833 33.613 31.823 -0.072 0.000 1.085 222 V HN 0.813 nan 8.190 nan 0.000 0.446 223 N N 0.410 119.083 118.700 -0.046 0.000 2.643 223 N HA 0.340 5.036 4.740 -0.074 0.000 0.305 223 N C 0.910 176.402 175.510 -0.030 0.000 1.283 223 N CA -0.024 53.004 53.050 -0.037 0.000 0.946 223 N CB 0.374 38.842 38.487 -0.031 0.000 1.149 223 N HN 0.587 nan 8.380 nan 0.000 0.600 224 S N -0.615 115.070 115.700 -0.025 0.000 2.407 224 S HA -0.179 4.246 4.470 -0.074 0.000 0.235 224 S C 0.893 175.484 174.600 -0.015 0.000 1.036 224 S CA 1.465 59.654 58.200 -0.019 0.000 1.013 224 S CB -0.497 62.693 63.200 -0.017 0.000 0.820 224 S HN 0.676 nan 8.310 nan 0.000 0.476 225 E N -0.070 120.121 120.200 -0.014 0.000 2.479 225 E HA 0.256 4.561 4.350 -0.074 0.000 0.193 225 E C 1.303 177.898 176.600 -0.009 0.000 1.049 225 E CA 0.289 56.683 56.400 -0.009 0.000 0.870 225 E CB 0.065 29.760 29.700 -0.008 0.000 0.944 225 E HN 0.533 nan 8.360 nan 0.000 0.492 226 G N 2.543 111.334 108.800 -0.015 0.000 2.148 226 G HA2 -0.316 3.599 3.960 -0.074 0.000 0.254 226 G HA3 -0.316 3.599 3.960 -0.074 0.000 0.254 226 G C 0.523 175.409 174.900 -0.023 0.000 0.981 226 G CA 0.752 45.841 45.100 -0.018 0.000 0.670 226 G HN 0.377 nan 8.290 nan 0.000 0.528 227 T N 0.089 114.629 114.554 -0.023 0.000 2.884 227 T HA 0.503 4.808 4.350 -0.074 0.000 0.298 227 T C 0.745 175.419 174.700 -0.044 0.000 0.998 227 T CA -0.591 61.494 62.100 -0.025 0.000 1.124 227 T CB 0.865 69.724 68.868 -0.015 0.000 0.931 227 T HN 0.600 nan 8.240 nan 0.000 0.531 228 L N 6.262 127.454 121.223 -0.052 0.000 2.410 228 L HA 0.238 4.533 4.340 -0.074 0.000 0.273 228 L C 0.594 177.423 176.870 -0.068 0.000 1.144 228 L CA -0.215 54.571 54.840 -0.090 0.000 0.863 228 L CB 0.406 42.408 42.059 -0.094 0.000 1.140 228 L HN 0.883 nan 8.230 nan 0.000 0.463 229 L N 4.485 125.660 121.223 -0.079 0.000 2.445 229 L HA 0.257 4.553 4.340 -0.074 0.000 0.207 229 L C 0.761 177.609 176.870 -0.037 0.000 1.053 229 L CA 0.130 54.940 54.840 -0.050 0.000 0.841 229 L CB 0.086 42.116 42.059 -0.049 0.000 1.074 229 L HN 0.681 nan 8.230 nan 0.000 0.479 230 N N -1.776 116.889 118.700 -0.058 0.000 3.465 230 N HA 0.294 4.989 4.740 -0.074 0.000 0.332 230 N C -1.897 173.586 175.510 -0.044 0.000 1.492 230 N CA -0.190 52.853 53.050 -0.010 0.000 0.867 230 N CB 1.942 40.425 38.487 -0.008 0.000 1.899 230 N HN -0.202 nan 8.380 nan 0.000 0.502 231 V N 0.789 120.732 119.914 0.049 0.000 3.012 231 V HA 0.582 4.657 4.120 -0.074 0.000 0.307 231 V C -1.821 174.354 176.094 0.135 0.000 1.166 231 V CA -0.518 61.837 62.300 0.092 0.000 0.974 231 V CB 1.920 33.900 31.823 0.262 0.000 1.040 231 V HN 0.661 nan 8.190 nan 0.000 0.428 232 Y N 4.365 124.683 120.300 0.030 0.000 2.388 232 Y HA 0.591 5.096 4.550 -0.075 0.000 0.328 232 Y C 0.265 176.207 175.900 0.071 0.000 0.963 232 Y CA -0.356 57.758 58.100 0.024 0.000 1.240 232 Y CB 1.165 39.616 38.460 -0.014 0.000 1.118 232 Y HN 0.719 nan 8.280 nan 0.000 0.484 233 E N 1.845 121.902 120.200 -0.238 0.000 2.283 233 E HA 0.179 4.484 4.350 -0.074 0.000 0.267 233 E C 0.751 177.240 176.600 -0.185 0.000 1.045 233 E CA 0.083 56.424 56.400 -0.097 0.000 0.884 233 E CB 1.378 31.062 29.700 -0.027 0.000 1.106 233 E HN 0.722 nan 8.360 nan 0.000 0.408 234 S N 0.753 116.441 115.700 -0.019 0.000 2.400 234 S HA -0.203 4.222 4.470 -0.074 0.000 0.232 234 S C 2.076 176.651 174.600 -0.042 0.000 1.025 234 S CA 1.362 59.576 58.200 0.023 0.000 0.993 234 S CB -0.798 62.450 63.200 0.081 0.000 0.808 234 S HN 0.532 nan 8.310 nan 0.000 0.478 235 V N 0.501 120.367 119.914 -0.079 0.000 2.688 235 V HA -0.146 3.929 4.120 -0.074 0.000 0.256 235 V C 1.835 177.787 176.094 -0.237 0.000 1.084 235 V CA 2.204 64.425 62.300 -0.131 0.000 1.103 235 V CB -0.964 30.797 31.823 -0.104 0.000 0.688 235 V HN 0.294 nan 8.190 nan 0.000 0.480 236 D N 0.541 120.775 120.400 -0.278 0.000 2.219 236 D HA -0.068 4.528 4.640 -0.074 0.000 0.205 236 D C 2.239 178.418 176.300 -0.202 0.000 0.970 236 D CA 1.520 55.327 54.000 -0.322 0.000 0.851 236 D CB 0.159 40.457 40.800 -0.836 0.000 0.943 236 D HN 0.516 nan 8.370 nan 0.000 0.488 237 V N 1.313 121.151 119.914 -0.127 0.000 2.407 237 V HA -0.256 3.820 4.120 -0.074 0.000 0.248 237 V C 2.536 178.579 176.094 -0.085 0.000 1.055 237 V CA 1.209 63.525 62.300 0.027 0.000 1.049 237 V CB -0.433 31.458 31.823 0.114 0.000 0.662 237 V HN 0.206 nan 8.190 nan 0.000 0.455 238 M N -0.641 118.830 119.600 -0.214 0.000 2.106 238 M HA -0.234 4.201 4.480 -0.074 0.000 0.259 238 M C 2.271 178.410 176.300 -0.270 0.000 1.068 238 M CA 1.951 57.063 55.300 -0.313 0.000 1.100 238 M CB -0.395 31.968 32.600 -0.395 0.000 1.351 238 M HN 0.420 nan 8.290 nan 0.000 0.404 239 H N -0.578 118.442 119.070 -0.083 0.000 2.457 239 H HA -0.060 4.452 4.556 -0.074 0.000 0.294 239 H C 1.931 177.218 175.328 -0.068 0.000 1.064 239 H CA 1.172 57.177 56.048 -0.073 0.000 1.330 239 H CB -0.236 29.484 29.762 -0.069 0.000 1.395 239 H HN 0.326 nan 8.280 nan 0.000 0.541 240 L N 0.802 122.053 121.223 0.046 0.000 2.131 240 L HA -0.020 4.275 4.340 -0.074 0.000 0.206 240 L C 2.138 178.953 176.870 -0.091 0.000 1.087 240 L CA 1.137 55.988 54.840 0.018 0.000 0.767 240 L CB -0.251 41.857 42.059 0.082 0.000 0.917 240 L HN 0.274 nan 8.230 nan 0.000 0.441 241 I N -3.708 116.758 120.570 -0.174 0.000 4.082 241 I HA 0.070 4.196 4.170 -0.074 0.000 0.337 241 I C 1.811 177.733 176.117 -0.326 0.000 1.352 241 I CA 0.030 61.104 61.300 -0.376 0.000 1.097 241 I CB -0.391 37.320 38.000 -0.482 0.000 1.048 241 I HN 0.282 nan 8.210 nan 0.000 0.393 242 Q N 0.972 120.655 119.800 -0.195 0.000 2.364 242 Q HA -0.155 4.140 4.340 -0.074 0.000 0.209 242 Q C 0.520 176.454 176.000 -0.109 0.000 0.977 242 Q CA 1.562 57.282 55.803 -0.138 0.000 0.885 242 Q CB -0.304 28.397 28.738 -0.063 0.000 0.941 242 Q HN 0.532 nan 8.270 nan 0.000 0.464 243 D N -0.239 120.088 120.400 -0.121 0.000 2.349 243 D HA 0.122 4.718 4.640 -0.074 0.000 0.214 243 D C 0.831 177.072 176.300 -0.099 0.000 1.063 243 D CA 0.852 54.800 54.000 -0.087 0.000 0.847 243 D CB 1.008 41.770 40.800 -0.064 0.000 0.933 243 D HN 0.533 nan 8.370 nan 0.000 0.513 244 G N 1.834 110.527 108.800 -0.178 0.000 2.175 244 G HA2 -0.231 3.685 3.960 -0.074 0.000 0.244 244 G HA3 -0.231 3.685 3.960 -0.074 0.000 0.244 244 G C 0.081 174.869 174.900 -0.187 0.000 0.982 244 G CA -0.090 44.919 45.100 -0.151 0.000 0.641 244 G HN 0.243 nan 8.290 nan 0.000 0.527 245 D N 0.092 120.355 120.400 -0.228 0.000 2.468 245 D HA 0.499 5.094 4.640 -0.074 0.000 0.218 245 D C 0.986 177.187 176.300 -0.166 0.000 1.155 245 D CA -0.692 53.238 54.000 -0.117 0.000 0.924 245 D CB -0.197 40.569 40.800 -0.056 0.000 1.029 245 D HN 0.339 nan 8.370 nan 0.000 0.515 246 Y N 0.635 120.963 120.300 0.046 0.000 2.546 246 Y HA -0.060 4.445 4.550 -0.075 0.000 0.287 246 Y C 2.448 178.409 175.900 0.103 0.000 1.158 246 Y CA 0.358 58.503 58.100 0.075 0.000 1.307 246 Y CB 0.134 38.627 38.460 0.055 0.000 1.036 246 Y HN 0.342 nan 8.280 nan 0.000 0.532 247 S N -1.183 114.628 115.700 0.185 0.000 2.522 247 S HA -0.094 4.332 4.470 -0.074 0.000 0.227 247 S C 1.538 176.220 174.600 0.136 0.000 0.986 247 S CA 0.513 58.808 58.200 0.158 0.000 0.929 247 S CB -0.241 63.026 63.200 0.111 0.000 0.769 247 S HN 0.343 nan 8.310 nan 0.000 0.529 248 N N 2.049 120.809 118.700 0.099 0.000 2.364 248 N HA 0.103 4.799 4.740 -0.074 0.000 0.183 248 N C 1.322 176.896 175.510 0.107 0.000 1.022 248 N CA 0.727 53.820 53.050 0.073 0.000 0.883 248 N CB -0.617 37.887 38.487 0.030 0.000 0.965 248 N HN 0.480 nan 8.380 nan 0.000 0.438 249 L N 0.105 121.439 121.223 0.185 0.000 2.362 249 L HA -0.065 4.231 4.340 -0.074 0.000 0.219 249 L C 1.080 178.110 176.870 0.267 0.000 1.134 249 L CA 0.865 55.849 54.840 0.240 0.000 0.807 249 L CB -0.103 42.197 42.059 0.401 0.000 0.927 249 L HN 0.056 nan 8.230 nan 0.000 0.447 250 D N -0.085 120.472 120.400 0.262 0.000 2.339 250 D HA 0.140 4.735 4.640 -0.074 0.000 0.217 250 D C 0.750 177.103 176.300 0.088 0.000 1.050 250 D CA 0.167 54.333 54.000 0.275 0.000 0.856 250 D CB 0.512 41.476 40.800 0.274 0.000 0.922 250 D HN 0.261 nan 8.370 nan 0.000 0.518 251 L N 1.162 122.397 121.223 0.021 0.000 2.418 251 L HA 0.081 4.377 4.340 -0.074 0.000 0.265 251 L C 1.224 178.024 176.870 -0.116 0.000 1.143 251 L CA -0.440 54.381 54.840 -0.031 0.000 0.809 251 L CB 1.136 43.182 42.059 -0.021 0.000 1.124 251 L HN -0.044 nan 8.230 nan 0.000 0.456 252 S N 0.743 116.376 115.700 -0.112 0.000 2.576 252 S HA 0.045 4.470 4.470 -0.074 0.000 0.272 252 S C 1.130 175.625 174.600 -0.175 0.000 1.352 252 S CA -0.826 57.282 58.200 -0.154 0.000 1.021 252 S CB 1.211 64.346 63.200 -0.109 0.000 0.887 252 S HN 0.362 nan 8.310 nan 0.000 0.542 253 V N 3.465 123.243 119.914 -0.226 0.000 2.380 253 V HA -0.132 3.943 4.120 -0.074 0.000 0.251 253 V C 2.713 178.742 176.094 -0.109 0.000 1.063 253 V CA 2.436 64.592 62.300 -0.239 0.000 1.055 253 V CB -1.818 29.852 31.823 -0.255 0.000 0.657 253 V HN 1.077 nan 8.190 nan 0.000 0.455 254 G N -0.369 108.377 108.800 -0.090 0.000 2.459 254 G HA2 -0.253 3.663 3.960 -0.074 0.000 0.217 254 G HA3 -0.253 3.663 3.960 -0.074 0.000 0.217 254 G C 1.412 176.284 174.900 -0.046 0.000 1.183 254 G CA 0.992 46.057 45.100 -0.059 0.000 0.776 254 G HN 0.587 nan 8.290 nan 0.000 0.552 255 E N 0.718 120.890 120.200 -0.048 0.000 2.058 255 E HA -0.077 4.228 4.350 -0.074 0.000 0.194 255 E C 2.943 179.530 176.600 -0.021 0.000 0.997 255 E CA 0.850 57.230 56.400 -0.034 0.000 0.801 255 E CB -0.268 29.413 29.700 -0.032 0.000 0.746 255 E HN 0.401 nan 8.360 nan 0.000 0.450 256 A N 1.292 124.102 122.820 -0.016 0.000 1.883 256 A HA -0.198 4.077 4.320 -0.074 0.000 0.217 256 A C 2.152 179.768 177.584 0.054 0.000 1.186 256 A CA 1.244 53.304 52.037 0.037 0.000 0.624 256 A CB -0.603 18.436 19.000 0.067 0.000 0.822 256 A HN 0.135 nan 8.150 nan 0.000 0.444 257 L N -0.233 121.014 121.223 0.041 0.000 2.187 257 L HA -0.092 4.203 4.340 -0.074 0.000 0.213 257 L C 2.191 179.026 176.870 -0.059 0.000 1.100 257 L CA 1.256 56.093 54.840 -0.005 0.000 0.765 257 L CB -0.655 41.396 42.059 -0.014 0.000 0.904 257 L HN 0.397 nan 8.230 nan 0.000 0.437 258 L N -0.920 120.276 121.223 -0.045 0.000 2.551 258 L HA -0.135 4.160 4.340 -0.074 0.000 0.228 258 L C 1.773 178.608 176.870 -0.059 0.000 1.153 258 L CA 0.627 55.436 54.840 -0.052 0.000 0.851 258 L CB -0.463 41.572 42.059 -0.039 0.000 0.959 258 L HN 0.308 nan 8.230 nan 0.000 0.451 259 K N 0.356 120.721 120.400 -0.058 0.000 2.374 259 K HA 0.055 4.330 4.320 -0.074 0.000 0.196 259 K C 0.773 177.295 176.600 -0.131 0.000 1.023 259 K CA -0.216 56.029 56.287 -0.071 0.000 1.103 259 K CB 0.242 32.719 32.500 -0.038 0.000 0.848 259 K HN 0.142 nan 8.250 nan 0.000 0.528 260 R N 3.300 123.706 120.500 -0.157 0.000 2.401 260 R HA 0.067 4.362 4.340 -0.074 0.000 0.299 260 R C -2.148 174.014 176.300 -0.231 0.000 1.064 260 R CA -1.116 54.835 56.100 -0.248 0.000 1.000 260 R CB 0.327 30.452 30.300 -0.292 0.000 0.973 260 R HN -0.101 nan 8.270 nan 0.000 0.438 261 P HA 0.076 nan 4.420 nan 0.000 0.274 261 P C -0.476 176.774 177.300 -0.084 0.000 1.256 261 P CA -0.270 62.725 63.100 -0.175 0.000 0.795 261 P CB 0.923 32.501 31.700 -0.204 0.000 1.038 262 A N 0.697 123.497 122.820 -0.033 0.000 2.235 262 A HA -0.096 4.180 4.320 -0.074 0.000 0.208 262 A C 1.836 179.459 177.584 0.065 0.000 1.172 262 A CA 0.619 52.669 52.037 0.021 0.000 0.786 262 A CB -1.488 17.520 19.000 0.013 0.000 0.804 262 A HN 0.715 nan 8.150 nan 0.000 0.479 263 N N -0.906 117.825 118.700 0.051 0.000 2.659 263 N HA -0.136 4.559 4.740 -0.074 0.000 0.194 263 N C -0.145 175.454 175.510 0.148 0.000 1.140 263 N CA -0.164 52.932 53.050 0.077 0.000 0.936 263 N CB -0.223 38.297 38.487 0.056 0.000 0.970 263 N HN 0.433 nan 8.380 nan 0.000 0.449 264 F N 1.862 121.797 119.950 -0.025 0.000 2.578 264 F HA -0.033 4.449 4.527 -0.075 0.000 0.381 264 F C 1.213 177.009 175.800 -0.008 0.000 1.069 264 F CA -0.574 57.414 58.000 -0.021 0.000 1.231 264 F CB 0.504 39.487 39.000 -0.028 0.000 1.086 264 F HN -0.042 nan 8.300 nan 0.000 0.564 265 D N 3.502 123.699 120.400 -0.338 0.000 2.191 265 D HA -0.001 4.594 4.640 -0.074 0.000 0.195 265 D C 1.169 177.150 176.300 -0.532 0.000 1.003 265 D CA 2.016 55.782 54.000 -0.389 0.000 0.867 265 D CB -0.509 40.081 40.800 -0.349 0.000 0.926 265 D HN 0.905 nan 8.370 nan 0.000 0.450 266 G N -2.025 105.964 108.800 -1.351 0.000 2.555 266 G HA2 -0.092 3.823 3.960 -0.074 0.000 0.686 266 G HA3 -0.092 3.823 3.960 -0.074 0.000 0.686 266 G C -0.928 173.576 174.900 -0.660 0.000 1.275 266 G CA -0.422 44.117 45.100 -0.935 0.000 0.871 266 G HN 0.164 nan 8.290 nan 0.000 0.603 267 V N 2.039 121.761 119.914 -0.320 0.000 2.311 267 V HA 0.502 4.577 4.120 -0.074 0.000 0.275 267 V C 0.138 176.143 176.094 -0.149 0.000 1.022 267 V CA -0.643 61.637 62.300 -0.033 0.000 0.830 267 V CB 0.828 32.740 31.823 0.149 0.000 1.012 267 V HN 0.747 nan 8.190 nan 0.000 0.452 268 H N 2.135 121.233 119.070 0.046 0.000 2.467 268 H HA 0.713 5.225 4.556 -0.074 0.000 0.331 268 H C 0.544 175.904 175.328 0.055 0.000 1.120 268 H CA -0.136 55.919 56.048 0.011 0.000 1.270 268 H CB 1.551 31.280 29.762 -0.056 0.000 1.466 268 H HN 0.753 nan 8.280 nan 0.000 0.504 269 T N -0.379 114.258 114.554 0.138 0.000 2.903 269 T HA 0.677 4.982 4.350 -0.074 0.000 0.299 269 T C -0.261 174.478 174.700 0.064 0.000 1.093 269 T CA -0.825 61.340 62.100 0.108 0.000 1.002 269 T CB 0.716 69.644 68.868 0.100 0.000 1.127 269 T HN 0.910 nan 8.240 nan 0.000 0.488 270 C N 0.653 119.979 119.300 0.043 0.000 3.340 270 C HA 0.897 5.312 4.460 -0.074 0.000 0.333 270 C C -0.582 174.436 174.990 0.048 0.000 1.464 270 C CA -1.260 57.780 59.018 0.036 0.000 1.337 270 C CB 0.773 28.523 27.740 0.015 0.000 1.740 270 C HN 1.212 nan 8.230 nan 0.000 0.450 271 R N 0.158 120.693 120.500 0.059 0.000 2.720 271 R HA 0.631 4.927 4.340 -0.074 0.000 0.272 271 R C 1.030 177.401 176.300 0.118 0.000 0.991 271 R CA 0.013 56.162 56.100 0.082 0.000 1.010 271 R CB 1.451 31.791 30.300 0.067 0.000 1.141 271 R HN 0.948 nan 8.270 nan 0.000 0.494 272 A N 0.390 123.314 122.820 0.174 0.000 2.178 272 A HA -0.135 4.141 4.320 -0.074 0.000 0.218 272 A C 1.630 179.291 177.584 0.127 0.000 1.157 272 A CA 1.873 54.054 52.037 0.240 0.000 0.689 272 A CB -0.642 18.512 19.000 0.256 0.000 0.787 272 A HN 0.855 nan 8.150 nan 0.000 0.465 273 T N -3.206 111.400 114.554 0.086 0.000 3.044 273 T HA 0.096 4.401 4.350 -0.074 0.000 0.250 273 T C 0.248 174.976 174.700 0.048 0.000 1.081 273 T CA -0.062 62.070 62.100 0.054 0.000 1.040 273 T CB -0.124 68.769 68.868 0.041 0.000 0.962 273 T HN 0.231 nan 8.240 nan 0.000 0.506 274 D N 2.696 123.129 120.400 0.055 0.000 2.361 274 D HA 0.247 4.843 4.640 -0.074 0.000 0.239 274 D C 0.661 176.984 176.300 0.039 0.000 1.200 274 D CA 0.025 54.051 54.000 0.043 0.000 0.915 274 D CB 0.798 41.622 40.800 0.040 0.000 1.170 274 D HN 0.484 nan 8.370 nan 0.000 0.444 275 R N 0.474 120.993 120.500 0.032 0.000 2.912 275 R HA 0.412 4.708 4.340 -0.074 0.000 0.262 275 R C 0.950 177.272 176.300 0.037 0.000 1.057 275 R CA -0.873 55.245 56.100 0.031 0.000 0.981 275 R CB 0.541 30.861 30.300 0.034 0.000 1.201 275 R HN 0.248 nan 8.270 nan 0.000 0.484 276 L N 1.053 122.307 121.223 0.053 0.000 2.265 276 L HA -0.193 4.102 4.340 -0.074 0.000 0.215 276 L C 1.979 178.989 176.870 0.234 0.000 1.117 276 L CA 1.567 56.478 54.840 0.119 0.000 0.782 276 L CB -0.579 41.586 42.059 0.177 0.000 0.914 276 L HN 0.776 nan 8.230 nan 0.000 0.441 277 D N 0.052 120.539 120.400 0.145 0.000 2.104 277 D HA -0.184 4.411 4.640 -0.074 0.000 0.194 277 D C 2.018 178.389 176.300 0.117 0.000 0.994 277 D CA 1.689 55.762 54.000 0.121 0.000 0.830 277 D CB -0.681 40.151 40.800 0.052 0.000 0.959 277 D HN 0.221 nan 8.370 nan 0.000 0.452 278 G N 0.531 109.378 108.800 0.079 0.000 2.403 278 G HA2 -0.091 3.824 3.960 -0.074 0.000 0.216 278 G HA3 -0.091 3.824 3.960 -0.074 0.000 0.216 278 G C 2.028 176.958 174.900 0.050 0.000 1.154 278 G CA 0.685 45.822 45.100 0.062 0.000 0.784 278 G HN 0.358 nan 8.290 nan 0.000 0.538 279 I N -0.444 120.139 120.570 0.021 0.000 2.252 279 I HA -0.083 4.042 4.170 -0.074 0.000 0.245 279 I C 2.366 178.414 176.117 -0.116 0.000 1.102 279 I CA 0.880 62.136 61.300 -0.074 0.000 1.385 279 I CB -0.244 37.666 38.000 -0.150 0.000 1.064 279 I HN 0.079 nan 8.210 nan 0.000 0.414 280 F N 0.633 120.554 119.950 -0.047 0.000 2.293 280 F HA -0.232 4.251 4.527 -0.075 0.000 0.300 280 F C 2.351 178.103 175.800 -0.079 0.000 1.086 280 F CA 1.445 59.403 58.000 -0.070 0.000 1.375 280 F CB -0.251 38.702 39.000 -0.079 0.000 1.045 280 F HN 0.155 nan 8.300 nan 0.000 0.516 281 D N 0.039 120.519 120.400 0.133 0.000 2.144 281 D HA -0.144 4.452 4.640 -0.074 0.000 0.200 281 D C 2.274 178.629 176.300 0.092 0.000 0.978 281 D CA 1.143 55.195 54.000 0.087 0.000 0.833 281 D CB 0.123 40.990 40.800 0.112 0.000 0.961 281 D HN 0.290 nan 8.370 nan 0.000 0.470 282 A N 0.953 123.810 122.820 0.062 0.000 1.898 282 A HA -0.094 4.182 4.320 -0.074 0.000 0.216 282 A C 2.378 179.970 177.584 0.013 0.000 1.181 282 A CA 0.615 52.685 52.037 0.054 0.000 0.620 282 A CB -0.671 18.332 19.000 0.005 0.000 0.819 282 A HN 0.251 nan 8.150 nan 0.000 0.442 283 I N -0.324 120.225 120.570 -0.035 0.000 2.194 283 I HA -0.319 3.806 4.170 -0.074 0.000 0.246 283 I C 2.531 178.654 176.117 0.011 0.000 1.093 283 I CA 1.985 63.288 61.300 0.006 0.000 1.355 283 I CB -0.240 37.703 38.000 -0.095 0.000 1.046 283 I HN 0.381 nan 8.210 nan 0.000 0.413 284 K N -0.081 120.258 120.400 -0.102 0.000 2.152 284 K HA -0.188 4.088 4.320 -0.074 0.000 0.206 284 K C 1.503 177.895 176.600 -0.347 0.000 1.048 284 K CA 1.372 57.486 56.287 -0.290 0.000 0.933 284 K CB 0.067 32.277 32.500 -0.483 0.000 0.721 284 K HN 0.457 nan 8.250 nan 0.000 0.447 285 H N -1.556 117.549 119.070 0.058 0.000 3.058 285 H HA 0.321 4.833 4.556 -0.074 0.000 0.266 285 H C -0.473 174.894 175.328 0.066 0.000 1.135 285 H CA -0.090 55.992 56.048 0.056 0.000 1.174 285 H CB 1.120 30.905 29.762 0.039 0.000 1.581 285 H HN -0.061 nan 8.280 nan 0.000 0.553 286 S N 0.618 116.412 115.700 0.155 0.000 2.537 286 S HA 0.321 4.746 4.470 -0.074 0.000 0.271 286 S C -0.213 174.376 174.600 -0.018 0.000 1.148 286 S CA -0.952 57.297 58.200 0.082 0.000 0.868 286 S CB 2.399 65.641 63.200 0.070 0.000 1.115 286 S HN 0.201 nan 8.310 nan 0.000 0.461 287 R N 1.660 122.067 120.500 -0.155 0.000 2.441 287 R HA 0.280 4.575 4.340 -0.074 0.000 0.300 287 R C -0.861 175.175 176.300 -0.441 0.000 1.284 287 R CA -0.153 55.620 56.100 -0.544 0.000 1.069 287 R CB -0.373 29.721 30.300 -0.343 0.000 1.087 287 R HN 0.271 nan 8.270 nan 0.000 0.519 288 V N 3.228 122.784 119.914 -0.596 0.000 2.394 288 V HA 0.109 4.185 4.120 -0.074 0.000 0.282 288 V C 0.378 176.177 176.094 -0.492 0.000 1.031 288 V CA -0.555 61.352 62.300 -0.654 0.000 0.881 288 V CB 1.419 32.880 31.823 -0.603 0.000 0.982 288 V HN 0.729 nan 8.190 nan 0.000 0.451 289 H N 3.854 122.727 119.070 -0.329 0.000 2.755 289 H HA 0.378 4.889 4.556 -0.075 0.000 0.273 289 H C 0.591 175.808 175.328 -0.186 0.000 1.055 289 H CA 0.070 55.990 56.048 -0.213 0.000 1.191 289 H CB 0.396 30.058 29.762 -0.167 0.000 1.536 289 H HN 0.723 nan 8.280 nan 0.000 0.529 290 R N -1.116 119.273 120.500 -0.185 0.000 3.139 290 R HA 0.282 4.578 4.340 -0.074 0.000 0.287 290 R C -2.250 173.846 176.300 -0.340 0.000 0.978 290 R CA -0.862 55.068 56.100 -0.284 0.000 0.837 290 R CB 0.504 30.598 30.300 -0.344 0.000 1.330 290 R HN -0.041 nan 8.270 nan 0.000 0.527 291 L N 1.241 122.209 121.223 -0.425 0.000 2.410 291 L HA 0.552 4.847 4.340 -0.074 0.000 0.270 291 L C -1.149 175.432 176.870 -0.482 0.000 0.983 291 L CA -0.632 54.013 54.840 -0.325 0.000 0.822 291 L CB 2.044 43.993 42.059 -0.183 0.000 1.285 291 L HN 0.462 nan 8.230 nan 0.000 0.409 292 F N 2.484 122.408 119.950 -0.042 0.000 2.404 292 F HA 0.352 4.834 4.527 -0.075 0.000 0.358 292 F C 0.368 176.114 175.800 -0.089 0.000 1.120 292 F CA -0.883 57.071 58.000 -0.077 0.000 1.144 292 F CB 1.122 40.097 39.000 -0.042 0.000 1.133 292 F HN 0.034 nan 8.300 nan 0.000 0.495 293 V N 5.356 125.252 119.914 -0.029 0.000 2.479 293 V HA 0.287 4.363 4.120 -0.074 0.000 0.281 293 V C 0.172 176.281 176.094 0.025 0.000 1.031 293 V CA -0.447 61.819 62.300 -0.057 0.000 1.038 293 V CB 0.251 31.915 31.823 -0.265 0.000 0.981 293 V HN 0.602 nan 8.190 nan 0.000 0.478 294 V N 1.656 121.606 119.914 0.060 0.000 3.126 294 V HA 0.856 4.931 4.120 -0.074 0.000 0.314 294 V C -0.402 175.734 176.094 0.071 0.000 1.138 294 V CA -0.960 61.378 62.300 0.063 0.000 1.034 294 V CB 2.139 33.996 31.823 0.056 0.000 1.075 294 V HN 0.764 nan 8.190 nan 0.000 0.442 295 D N 0.145 120.582 120.400 0.062 0.000 2.539 295 D HA 0.324 4.920 4.640 -0.074 0.000 0.280 295 D C 0.740 177.066 176.300 0.043 0.000 1.208 295 D CA -0.292 53.743 54.000 0.058 0.000 1.088 295 D CB 0.556 41.389 40.800 0.056 0.000 1.149 295 D HN 0.558 nan 8.370 nan 0.000 0.596 296 E N -1.019 119.203 120.200 0.037 0.000 2.153 296 E HA -0.091 4.215 4.350 -0.074 0.000 0.194 296 E C 0.838 177.452 176.600 0.023 0.000 0.988 296 E CA 0.998 57.415 56.400 0.028 0.000 0.811 296 E CB -0.206 29.509 29.700 0.024 0.000 0.746 296 E HN 0.331 nan 8.360 nan 0.000 0.466 297 N N 0.617 119.330 118.700 0.022 0.000 2.313 297 N HA 0.067 4.762 4.740 -0.074 0.000 0.207 297 N C -0.008 175.510 175.510 0.014 0.000 1.141 297 N CA 0.144 53.203 53.050 0.016 0.000 0.830 297 N CB 0.600 39.096 38.487 0.015 0.000 1.008 297 N HN 0.107 nan 8.380 nan 0.000 0.481 298 L N -0.289 120.945 121.223 0.018 0.000 4.001 298 L HA -0.243 4.052 4.340 -0.074 0.000 0.413 298 L C 0.264 177.140 176.870 0.010 0.000 1.185 298 L CA 0.929 55.778 54.840 0.015 0.000 0.963 298 L CB -1.045 41.017 42.059 0.006 0.000 1.976 298 L HN 0.215 nan 8.230 nan 0.000 0.939 299 K N 1.105 121.516 120.400 0.018 0.000 2.297 299 K HA 0.238 4.513 4.320 -0.074 0.000 0.286 299 K C 0.040 176.655 176.600 0.025 0.000 1.053 299 K CA -0.716 55.581 56.287 0.017 0.000 0.940 299 K CB 1.114 33.629 32.500 0.024 0.000 1.019 299 K HN 0.065 nan 8.250 nan 0.000 0.475 300 L N 4.512 125.739 121.223 0.008 0.000 2.513 300 L HA -0.030 4.266 4.340 -0.074 0.000 0.272 300 L C 0.738 177.630 176.870 0.038 0.000 1.187 300 L CA 1.228 56.075 54.840 0.011 0.000 0.895 300 L CB 0.294 42.335 42.059 -0.029 0.000 1.147 300 L HN 0.733 nan 8.230 nan 0.000 0.483 301 E N 3.155 123.383 120.200 0.047 0.000 2.441 301 E HA 0.367 4.672 4.350 -0.074 0.000 0.212 301 E C 0.419 177.029 176.600 0.016 0.000 0.840 301 E CA 0.296 56.756 56.400 0.100 0.000 1.143 301 E CB 0.936 30.759 29.700 0.205 0.000 1.153 301 E HN 0.791 nan 8.360 nan 0.000 0.539 302 G N 0.755 109.440 108.800 -0.192 0.000 2.488 302 G HA2 0.549 4.464 3.960 -0.074 0.000 0.301 302 G HA3 0.549 4.464 3.960 -0.074 0.000 0.301 302 G C -1.939 172.742 174.900 -0.366 0.000 1.339 302 G CA -0.823 43.972 45.100 -0.509 0.000 0.803 302 G HN -0.027 nan 8.290 nan 0.000 0.482 303 I N -0.134 120.167 120.570 -0.448 0.000 2.533 303 I HA 0.486 4.611 4.170 -0.074 0.000 0.290 303 I C -1.077 174.824 176.117 -0.359 0.000 1.056 303 I CA -0.600 60.519 61.300 -0.302 0.000 1.057 303 I CB 2.255 40.177 38.000 -0.130 0.000 1.240 303 I HN 0.357 nan 8.210 nan 0.000 0.423 304 L N 6.744 127.768 121.223 -0.332 0.000 2.324 304 L HA 0.589 4.885 4.340 -0.074 0.000 0.274 304 L C 0.234 176.963 176.870 -0.234 0.000 1.012 304 L CA 0.043 54.737 54.840 -0.244 0.000 0.859 304 L CB 0.898 42.830 42.059 -0.212 0.000 1.224 304 L HN 0.727 nan 8.230 nan 0.000 0.429 305 S N 3.756 119.354 115.700 -0.169 0.000 2.669 305 S HA 0.410 4.836 4.470 -0.074 0.000 0.270 305 S C 1.342 175.871 174.600 -0.117 0.000 1.225 305 S CA -0.790 57.322 58.200 -0.145 0.000 0.991 305 S CB 0.896 64.043 63.200 -0.088 0.000 0.987 305 S HN 0.607 nan 8.310 nan 0.000 0.552 306 L N 0.734 121.893 121.223 -0.107 0.000 2.042 306 L HA -0.109 4.186 4.340 -0.074 0.000 0.210 306 L C 3.078 179.922 176.870 -0.044 0.000 1.076 306 L CA 1.629 56.410 54.840 -0.097 0.000 0.749 306 L CB -1.202 40.804 42.059 -0.089 0.000 0.893 306 L HN 0.943 nan 8.230 nan 0.000 0.432 307 A N 0.090 122.903 122.820 -0.012 0.000 1.883 307 A HA -0.264 4.011 4.320 -0.074 0.000 0.217 307 A C 1.925 179.537 177.584 0.046 0.000 1.186 307 A CA 2.097 54.149 52.037 0.024 0.000 0.624 307 A CB -0.607 18.416 19.000 0.039 0.000 0.822 307 A HN 0.373 nan 8.150 nan 0.000 0.444 308 D N -0.048 120.370 120.400 0.030 0.000 2.133 308 D HA -0.180 4.415 4.640 -0.074 0.000 0.192 308 D C 1.810 178.160 176.300 0.084 0.000 1.001 308 D CA 1.609 55.644 54.000 0.058 0.000 0.844 308 D CB -0.365 40.439 40.800 0.007 0.000 0.944 308 D HN 0.548 nan 8.370 nan 0.000 0.447 309 I N 0.314 120.893 120.570 0.016 0.000 2.193 309 I HA -0.193 3.933 4.170 -0.074 0.000 0.240 309 I C 2.603 178.786 176.117 0.111 0.000 1.084 309 I CA 0.523 61.835 61.300 0.019 0.000 1.365 309 I CB -0.089 37.828 38.000 -0.138 0.000 1.064 309 I HN -0.031 nan 8.210 nan 0.000 0.410 310 L N 0.416 121.678 121.223 0.065 0.000 2.046 310 L HA -0.252 4.043 4.340 -0.074 0.000 0.208 310 L C 2.091 178.997 176.870 0.059 0.000 1.077 310 L CA 1.731 56.612 54.840 0.068 0.000 0.747 310 L CB -0.511 41.565 42.059 0.029 0.000 0.896 310 L HN 0.312 nan 8.230 nan 0.000 0.432 311 N N -1.429 117.327 118.700 0.094 0.000 2.309 311 N HA -0.213 4.482 4.740 -0.074 0.000 0.182 311 N C 1.534 177.172 175.510 0.213 0.000 1.018 311 N CA 0.817 53.946 53.050 0.131 0.000 0.876 311 N CB -0.198 38.422 38.487 0.223 0.000 0.972 311 N HN 0.298 nan 8.380 nan 0.000 0.434 312 Y N 1.435 121.800 120.300 0.110 0.000 2.184 312 Y HA -0.044 4.461 4.550 -0.075 0.000 0.290 312 Y C 1.933 177.891 175.900 0.097 0.000 1.129 312 Y CA 1.230 59.401 58.100 0.119 0.000 1.144 312 Y CB -0.074 38.448 38.460 0.102 0.000 0.995 312 Y HN 0.087 nan 8.280 nan 0.000 0.513 313 I N -0.683 120.016 120.570 0.216 0.000 2.928 313 I HA -0.030 4.096 4.170 -0.074 0.000 0.266 313 I C 1.683 177.810 176.117 0.016 0.000 1.234 313 I CA 1.337 62.721 61.300 0.140 0.000 1.483 313 I CB -0.592 37.536 38.000 0.213 0.000 1.097 313 I HN 0.363 nan 8.210 nan 0.000 0.455 314 I N -2.075 118.447 120.570 -0.079 0.000 3.854 314 I HA 0.219 4.345 4.170 -0.074 0.000 0.312 314 I C 0.134 176.080 176.117 -0.285 0.000 1.273 314 I CA -0.271 60.905 61.300 -0.207 0.000 1.298 314 I CB -0.173 37.632 38.000 -0.325 0.000 1.071 314 I HN -0.068 nan 8.210 nan 0.000 0.428 315 Y N 2.824 123.106 120.300 -0.029 0.000 2.313 315 Y HA 0.446 4.951 4.550 -0.075 0.000 0.332 315 Y C 1.027 176.884 175.900 -0.073 0.000 1.071 315 Y CA -0.335 57.737 58.100 -0.047 0.000 1.169 315 Y CB 0.764 39.194 38.460 -0.050 0.000 1.192 315 Y HN 0.198 nan 8.280 nan 0.000 0.487 316 D N 1.658 122.137 120.400 0.131 0.000 2.414 316 D HA 0.505 5.100 4.640 -0.074 0.000 0.242 316 D C -0.068 176.248 176.300 0.027 0.000 1.129 316 D CA 0.090 54.121 54.000 0.051 0.000 0.885 316 D CB 0.584 41.409 40.800 0.042 0.000 1.198 316 D HN 0.674 nan 8.370 nan 0.000 0.437 317 K N 0.401 120.792 120.400 -0.015 0.000 2.675 317 K HA 0.850 5.125 4.320 -0.074 0.000 0.224 317 K C 0.367 176.951 176.600 -0.027 0.000 1.003 317 K CA 0.585 56.850 56.287 -0.037 0.000 1.034 317 K CB 0.286 32.737 32.500 -0.082 0.000 1.218 317 K HN 2.383 nan 8.250 nan 0.000 0.507 329 N N -0.428 118.163 118.700 -0.183 0.000 2.816 329 N HA -0.128 4.567 4.740 -0.074 0.000 0.247 329 N C -1.452 173.699 175.510 -0.599 0.000 1.100 329 N CA 0.474 53.312 53.050 -0.352 0.000 0.687 329 N CB -1.366 36.899 38.487 -0.370 0.000 1.003 329 N HN 0.268 nan 8.380 nan 0.000 0.554 330 F N 0.362 120.353 119.950 0.068 0.000 2.576 330 F HA 0.350 4.835 4.527 -0.070 0.000 0.313 330 F C 0.660 176.501 175.800 0.069 0.000 1.078 330 F CA -0.908 57.136 58.000 0.072 0.000 0.921 330 F CB 1.458 40.491 39.000 0.056 0.000 1.232 330 F HN -0.113 nan 8.300 nan 0.000 0.459 331 E N 1.308 121.677 120.200 0.282 0.000 2.344 331 E HA 0.192 4.498 4.350 -0.074 0.000 0.270 331 E C -0.484 176.214 176.600 0.163 0.000 1.021 331 E CA -0.109 56.404 56.400 0.189 0.000 0.887 331 E CB 0.855 30.658 29.700 0.172 0.000 0.997 331 E HN 0.554 nan 8.360 nan 0.000 0.429 332 S N 1.764 117.541 115.700 0.129 0.000 2.600 332 S HA 0.264 4.689 4.470 -0.074 0.000 0.265 332 S C -0.336 174.319 174.600 0.092 0.000 1.325 332 S CA -0.364 57.897 58.200 0.103 0.000 1.002 332 S CB 1.135 64.391 63.200 0.093 0.000 0.921 332 S HN 0.703 nan 8.310 nan 0.000 0.554 333 A N 1.907 124.774 122.820 0.079 0.000 2.592 333 A HA 0.165 4.441 4.320 -0.074 0.000 0.250 333 A C 0.284 177.917 177.584 0.081 0.000 1.017 333 A CA 0.125 52.208 52.037 0.077 0.000 0.794 333 A CB -0.518 18.528 19.000 0.076 0.000 0.917 333 A HN 0.546 nan 8.150 nan 0.000 0.515 334 V N 0.000 119.964 119.914 0.084 0.000 2.409 334 V HA 0.000 4.075 4.120 -0.074 0.000 0.244 334 V CA 0.000 62.349 62.300 0.082 0.000 1.235 334 V CB 0.000 31.873 31.823 0.083 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556