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 2auq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKVAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.226 63.200 0.044 0.000 0.593 3 V N 0.757 120.673 119.914 0.003 0.000 2.427 3 V HA -0.081 4.041 4.120 0.004 0.000 0.248 3 V C 2.045 178.142 176.094 0.004 0.000 1.051 3 V CA 2.242 64.528 62.300 -0.025 0.000 1.048 3 V CB -1.251 30.550 31.823 -0.037 0.000 0.666 3 V HN 0.824 nan 8.190 nan 0.000 0.456 4 Y N 1.584 121.840 120.300 -0.073 0.000 2.165 4 Y HA -0.244 4.308 4.550 0.004 0.000 0.286 4 Y C 2.415 178.276 175.900 -0.065 0.000 1.155 4 Y CA 1.893 59.952 58.100 -0.068 0.000 1.164 4 Y CB -0.384 38.044 38.460 -0.053 0.000 0.978 4 Y HN 0.334 nan 8.280 nan 0.000 0.513 5 D N -0.158 120.229 120.400 -0.021 0.000 2.144 5 D HA -0.183 4.459 4.640 0.004 0.000 0.199 5 D C 2.245 178.459 176.300 -0.143 0.000 0.984 5 D CA 1.447 55.389 54.000 -0.097 0.000 0.834 5 D CB -0.456 40.331 40.800 -0.022 0.000 0.955 5 D HN 0.481 nan 8.370 nan 0.000 0.465 6 A N 1.095 123.844 122.820 -0.118 0.000 1.930 6 A HA 0.018 4.341 4.320 0.004 0.000 0.217 6 A C 2.315 179.798 177.584 -0.168 0.000 1.175 6 A CA 1.934 53.896 52.037 -0.125 0.000 0.627 6 A CB -0.470 18.465 19.000 -0.108 0.000 0.815 6 A HN 0.240 nan 8.150 nan 0.000 0.443 7 A N -0.101 122.594 122.820 -0.207 0.000 1.872 7 A HA 0.259 4.581 4.320 0.004 0.000 0.214 7 A C 2.455 179.875 177.584 -0.274 0.000 1.187 7 A CA 1.740 53.635 52.037 -0.237 0.000 0.614 7 A CB -1.049 17.813 19.000 -0.231 0.000 0.826 7 A HN 1.081 nan 8.150 nan 0.000 0.442 8 A N -1.330 121.254 122.820 -0.392 0.000 2.125 8 A HA -0.137 4.185 4.320 0.004 0.000 0.219 8 A C 1.929 179.377 177.584 -0.227 0.000 1.156 8 A CA 1.819 53.629 52.037 -0.377 0.000 0.671 8 A CB -0.364 18.313 19.000 -0.539 0.000 0.794 8 A HN 0.484 nan 8.150 nan 0.000 0.459 9 Q N -0.666 119.018 119.800 -0.192 0.000 2.451 9 Q HA 0.249 4.592 4.340 0.004 0.000 0.206 9 Q C -0.000 175.924 176.000 -0.126 0.000 0.947 9 Q CA 0.218 55.939 55.803 -0.137 0.000 0.937 9 Q CB -0.243 28.426 28.738 -0.115 0.000 1.025 9 Q HN 0.652 nan 8.270 nan 0.000 0.511 10 L N 1.954 123.091 121.223 -0.144 0.000 2.385 10 L HA 0.151 4.493 4.340 0.004 0.000 0.281 10 L C 0.594 177.393 176.870 -0.118 0.000 1.106 10 L CA -0.452 54.306 54.840 -0.137 0.000 0.856 10 L CB 0.136 42.099 42.059 -0.159 0.000 1.186 10 L HN 0.129 nan 8.230 nan 0.000 0.453 11 T N -0.245 114.249 114.554 -0.101 0.000 2.788 11 T HA 0.332 4.685 4.350 0.004 0.000 0.287 11 T C 1.332 175.984 174.700 -0.079 0.000 1.007 11 T CA -0.171 61.879 62.100 -0.083 0.000 1.005 11 T CB 1.605 70.430 68.868 -0.071 0.000 1.012 11 T HN 0.567 nan 8.240 nan 0.000 0.530 12 A N 0.756 123.538 122.820 -0.063 0.000 1.940 12 A HA -0.104 4.219 4.320 0.004 0.000 0.219 12 A C 2.045 179.598 177.584 -0.051 0.000 1.176 12 A CA 1.701 53.706 52.037 -0.052 0.000 0.631 12 A CB -0.947 18.030 19.000 -0.038 0.000 0.814 12 A HN 0.922 nan 8.150 nan 0.000 0.446 13 D N -0.293 120.074 120.400 -0.055 0.000 2.117 13 D HA -0.082 4.561 4.640 0.004 0.000 0.198 13 D C 2.090 178.343 176.300 -0.079 0.000 0.982 13 D CA 1.421 55.387 54.000 -0.057 0.000 0.828 13 D CB -0.360 40.406 40.800 -0.058 0.000 0.967 13 D HN 0.256 nan 8.370 nan 0.000 0.464 14 V N 1.698 121.556 119.914 -0.094 0.000 2.358 14 V HA -0.212 3.911 4.120 0.004 0.000 0.246 14 V C 2.371 178.382 176.094 -0.138 0.000 1.047 14 V CA 1.460 63.686 62.300 -0.124 0.000 1.035 14 V CB -0.346 31.399 31.823 -0.130 0.000 0.658 14 V HN 0.166 nan 8.190 nan 0.000 0.452 15 K N 0.259 120.588 120.400 -0.120 0.000 2.097 15 K HA -0.227 4.095 4.320 0.004 0.000 0.206 15 K C 2.207 178.762 176.600 -0.075 0.000 1.049 15 K CA 1.390 57.605 56.287 -0.120 0.000 0.933 15 K CB -0.203 32.240 32.500 -0.096 0.000 0.717 15 K HN 0.264 nan 8.250 nan 0.000 0.442 16 K N 1.946 122.320 120.400 -0.043 0.000 2.026 16 K HA -0.151 4.172 4.320 0.004 0.000 0.208 16 K C 1.488 178.119 176.600 0.051 0.000 1.048 16 K CA 1.809 58.100 56.287 0.007 0.000 0.929 16 K CB -0.229 32.276 32.500 0.009 0.000 0.713 16 K HN 0.008 nan 8.250 nan 0.000 0.439 17 D N 0.259 120.670 120.400 0.019 0.000 2.144 17 D HA -0.117 4.526 4.640 0.004 0.000 0.200 17 D C 1.969 178.366 176.300 0.163 0.000 0.978 17 D CA 1.006 55.074 54.000 0.113 0.000 0.833 17 D CB -0.037 40.670 40.800 -0.156 0.000 0.961 17 D HN 0.219 nan 8.370 nan 0.000 0.470 18 L N 0.406 121.595 121.223 -0.057 0.000 2.017 18 L HA -0.127 4.215 4.340 0.004 0.000 0.208 18 L C 2.645 179.528 176.870 0.021 0.000 1.073 18 L CA 1.157 55.868 54.840 -0.215 0.000 0.745 18 L CB -0.221 41.554 42.059 -0.474 0.000 0.894 18 L HN -0.079 nan 8.230 nan 0.000 0.432 19 R N -0.199 120.323 120.500 0.036 0.000 2.081 19 R HA -0.148 4.194 4.340 0.004 0.000 0.235 19 R C 1.943 178.345 176.300 0.170 0.000 1.131 19 R CA 1.467 57.641 56.100 0.124 0.000 0.960 19 R CB -0.370 29.974 30.300 0.074 0.000 0.856 19 R HN 0.343 nan 8.270 nan 0.000 0.436 20 D N 0.129 120.622 120.400 0.154 0.000 2.117 20 D HA -0.127 4.515 4.640 0.004 0.000 0.197 20 D C 2.072 178.394 176.300 0.037 0.000 0.987 20 D CA 1.903 55.997 54.000 0.157 0.000 0.829 20 D CB -0.227 40.725 40.800 0.254 0.000 0.961 20 D HN 0.225 nan 8.370 nan 0.000 0.460 21 S N -0.490 115.143 115.700 -0.112 0.000 2.387 21 S HA -0.131 4.341 4.470 0.004 0.000 0.226 21 S C 2.026 176.514 174.600 -0.186 0.000 1.026 21 S CA 0.263 58.040 58.200 -0.705 0.000 0.972 21 S CB -0.880 61.942 63.200 -0.629 0.000 0.814 21 S HN 0.500 nan 8.310 nan 0.000 0.477 22 W N 2.729 124.034 121.300 0.008 0.000 2.402 22 W HA 0.012 4.674 4.660 0.002 0.000 0.286 22 W C 1.611 178.134 176.519 0.007 0.000 1.221 22 W CA 0.978 58.375 57.345 0.086 0.000 1.257 22 W CB -0.120 29.452 29.460 0.187 0.000 1.120 22 W HN 0.334 nan 8.180 nan 0.000 0.551 23 K N -0.025 120.385 120.400 0.015 0.000 2.160 23 K HA -0.202 4.120 4.320 0.004 0.000 0.206 23 K C 1.707 178.213 176.600 -0.156 0.000 1.047 23 K CA 1.761 58.012 56.287 -0.061 0.000 0.930 23 K CB -0.246 32.276 32.500 0.037 0.000 0.720 23 K HN 0.098 nan 8.250 nan 0.000 0.450 24 V N 1.433 121.269 119.914 -0.130 0.000 2.403 24 V HA -0.126 3.997 4.120 0.004 0.000 0.239 24 V C 2.095 178.052 176.094 -0.229 0.000 1.041 24 V CA 1.257 63.500 62.300 -0.094 0.000 1.051 24 V CB -0.348 31.563 31.823 0.147 0.000 0.704 24 V HN 0.320 nan 8.190 nan 0.000 0.472 25 I N -0.055 120.339 120.570 -0.294 0.000 2.756 25 I HA 0.041 4.213 4.170 0.004 0.000 0.262 25 I C 1.954 177.656 176.117 -0.692 0.000 1.225 25 I CA 1.739 62.815 61.300 -0.374 0.000 1.472 25 I CB -0.762 37.049 38.000 -0.314 0.000 1.094 25 I HN 0.259 nan 8.210 nan 0.000 0.454 26 G N 1.077 109.193 108.800 -1.140 0.000 2.880 26 G HA2 -0.061 3.901 3.960 0.004 0.000 0.209 26 G HA3 -0.061 3.901 3.960 0.004 0.000 0.209 26 G C 1.605 176.026 174.900 -0.799 0.000 1.157 26 G CA 0.556 44.642 45.100 -1.689 0.000 0.779 26 G HN 0.566 nan 8.290 nan 0.000 0.539 27 S N -0.727 114.668 115.700 -0.510 0.000 2.489 27 S HA 0.019 4.491 4.470 0.004 0.000 0.228 27 S C 0.656 175.125 174.600 -0.219 0.000 0.995 27 S CA 0.629 58.656 58.200 -0.288 0.000 0.934 27 S CB 0.316 63.400 63.200 -0.194 0.000 0.771 27 S HN 0.137 nan 8.310 nan 0.000 0.522 28 D N 0.759 121.011 120.400 -0.246 0.000 2.443 28 D HA 0.350 4.993 4.640 0.004 0.000 0.281 28 D C 0.528 176.713 176.300 -0.191 0.000 1.210 28 D CA -0.379 53.519 54.000 -0.171 0.000 0.875 28 D CB 0.659 41.380 40.800 -0.132 0.000 1.125 28 D HN 0.101 nan 8.370 nan 0.000 0.503 29 K N 0.968 121.249 120.400 -0.198 0.000 2.097 29 K HA -0.144 4.178 4.320 0.004 0.000 0.206 29 K C 1.756 178.297 176.600 -0.099 0.000 1.049 29 K CA 0.848 57.023 56.287 -0.186 0.000 0.933 29 K CB 0.413 32.776 32.500 -0.228 0.000 0.717 29 K HN 0.185 nan 8.250 nan 0.000 0.442 30 K N 0.605 120.970 120.400 -0.058 0.000 2.001 30 K HA -0.118 4.204 4.320 0.004 0.000 0.208 30 K C 2.216 178.790 176.600 -0.042 0.000 1.048 30 K CA 1.573 57.844 56.287 -0.027 0.000 0.932 30 K CB -0.283 32.213 32.500 -0.006 0.000 0.715 30 K HN 0.194 nan 8.250 nan 0.000 0.437 31 G N 1.023 109.789 108.800 -0.058 0.000 2.433 31 G HA2 -0.248 3.714 3.960 0.004 0.000 0.216 31 G HA3 -0.248 3.714 3.960 0.004 0.000 0.216 31 G C 1.319 176.174 174.900 -0.076 0.000 1.186 31 G CA 0.834 45.898 45.100 -0.060 0.000 0.779 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.150 119.786 118.700 -0.106 0.000 2.270 32 N HA -0.055 4.687 4.740 0.004 0.000 0.181 32 N C 2.322 177.764 175.510 -0.113 0.000 1.016 32 N CA 1.113 54.089 53.050 -0.123 0.000 0.870 32 N CB -0.557 37.827 38.487 -0.172 0.000 0.979 32 N HN 0.324 nan 8.380 nan 0.000 0.431 33 G N 0.955 109.696 108.800 -0.098 0.000 2.421 33 G HA2 -0.162 3.801 3.960 0.004 0.000 0.216 33 G HA3 -0.162 3.801 3.960 0.004 0.000 0.216 33 G C 1.691 176.548 174.900 -0.072 0.000 1.171 33 G CA 0.614 45.666 45.100 -0.081 0.000 0.775 33 G HN 0.174 nan 8.290 nan 0.000 0.543 34 V N 1.565 121.449 119.914 -0.050 0.000 2.427 34 V HA -0.098 4.024 4.120 0.004 0.000 0.248 34 V C 3.312 179.369 176.094 -0.061 0.000 1.051 34 V CA 1.875 64.155 62.300 -0.033 0.000 1.048 34 V CB -0.738 31.080 31.823 -0.010 0.000 0.666 34 V HN 0.472 nan 8.190 nan 0.000 0.456 35 A N -0.316 122.461 122.820 -0.072 0.000 1.933 35 A HA -0.164 4.159 4.320 0.004 0.000 0.218 35 A C 2.236 179.751 177.584 -0.115 0.000 1.175 35 A CA 1.734 53.723 52.037 -0.080 0.000 0.628 35 A CB -0.487 18.465 19.000 -0.079 0.000 0.814 35 A HN 0.495 nan 8.150 nan 0.000 0.444 36 L N -1.202 119.940 121.223 -0.136 0.000 2.017 36 L HA -0.206 4.136 4.340 0.004 0.000 0.208 36 L C 2.863 179.582 176.870 -0.253 0.000 1.073 36 L CA 1.208 55.944 54.840 -0.173 0.000 0.745 36 L CB -0.423 41.538 42.059 -0.163 0.000 0.894 36 L HN 0.344 nan 8.230 nan 0.000 0.432 37 M N -0.497 118.935 119.600 -0.281 0.000 2.099 37 M HA -0.138 4.345 4.480 0.004 0.000 0.262 37 M C 2.591 178.483 176.300 -0.680 0.000 1.067 37 M CA 2.308 57.281 55.300 -0.546 0.000 1.124 37 M CB -1.593 30.799 32.600 -0.346 0.000 1.353 37 M HN 0.424 nan 8.290 nan 0.000 0.410 38 T N -2.689 111.715 114.554 -0.251 0.000 2.833 38 T HA -0.099 4.253 4.350 0.004 0.000 0.269 38 T C 1.770 176.414 174.700 -0.093 0.000 1.054 38 T CA 1.928 63.992 62.100 -0.059 0.000 1.135 38 T CB -0.861 68.013 68.868 0.010 0.000 0.869 38 T HN 0.280 nan 8.240 nan 0.000 0.466 39 T N 2.021 116.485 114.554 -0.149 0.000 2.857 39 T HA 0.110 4.462 4.350 0.004 0.000 0.266 39 T C 1.759 176.378 174.700 -0.134 0.000 1.048 39 T CA 0.987 63.022 62.100 -0.108 0.000 1.139 39 T CB -0.453 68.353 68.868 -0.104 0.000 0.874 39 T HN 0.249 nan 8.240 nan 0.000 0.455 40 L N 0.708 121.766 121.223 -0.275 0.000 2.046 40 L HA 0.010 4.352 4.340 0.004 0.000 0.208 40 L C 1.757 178.543 176.870 -0.141 0.000 1.077 40 L CA 1.824 56.500 54.840 -0.275 0.000 0.747 40 L CB -0.780 40.997 42.059 -0.469 0.000 0.896 40 L HN 0.140 nan 8.230 nan 0.000 0.432 41 F N -0.195 119.730 119.950 -0.042 0.000 2.325 41 F HA 0.049 4.578 4.527 0.003 0.000 0.299 41 F C 2.482 178.277 175.800 -0.008 0.000 1.090 41 F CA 0.644 58.630 58.000 -0.022 0.000 1.392 41 F CB -1.588 37.380 39.000 -0.054 0.000 1.053 41 F HN 0.194 nan 8.300 nan 0.000 0.521 42 A N -0.179 122.725 122.820 0.139 0.000 1.898 42 A HA -0.093 4.230 4.320 0.004 0.000 0.214 42 A C 1.826 179.445 177.584 0.058 0.000 1.183 42 A CA 1.718 53.804 52.037 0.082 0.000 0.622 42 A CB -0.543 18.483 19.000 0.044 0.000 0.824 42 A HN 0.212 nan 8.150 nan 0.000 0.444 43 D N -0.560 119.864 120.400 0.040 0.000 2.346 43 D HA 0.040 4.683 4.640 0.004 0.000 0.206 43 D C -0.358 175.972 176.300 0.050 0.000 1.001 43 D CA 0.586 54.605 54.000 0.033 0.000 0.871 43 D CB -0.103 40.704 40.800 0.011 0.000 0.943 43 D HN 0.430 nan 8.370 nan 0.000 0.518 44 N N 0.389 119.135 118.700 0.076 0.000 2.791 44 N HA 0.123 4.865 4.740 0.004 0.000 0.265 44 N C 0.341 175.942 175.510 0.152 0.000 1.580 44 N CA -0.075 53.036 53.050 0.103 0.000 0.809 44 N CB 1.229 39.779 38.487 0.106 0.000 1.178 44 N HN -0.218 nan 8.380 nan 0.000 0.499 45 Q N 0.511 120.382 119.800 0.118 0.000 2.297 45 Q HA -0.196 4.147 4.340 0.004 0.000 0.208 45 Q C 1.712 177.770 176.000 0.096 0.000 0.981 45 Q CA 1.019 56.889 55.803 0.112 0.000 0.876 45 Q CB 0.054 28.829 28.738 0.063 0.000 0.921 45 Q HN 0.572 nan 8.270 nan 0.000 0.446 46 E N 0.282 120.535 120.200 0.088 0.000 2.472 46 E HA -0.133 4.220 4.350 0.004 0.000 0.200 46 E C 1.166 177.802 176.600 0.060 0.000 1.046 46 E CA 1.553 57.982 56.400 0.049 0.000 0.871 46 E CB -0.231 29.498 29.700 0.049 0.000 0.806 46 E HN 0.468 nan 8.360 nan 0.000 0.533 47 T N -1.723 112.955 114.554 0.207 0.000 3.057 47 T HA 0.184 4.536 4.350 0.004 0.000 0.254 47 T C 2.098 177.064 174.700 0.444 0.000 1.094 47 T CA 0.014 62.352 62.100 0.395 0.000 1.088 47 T CB -0.419 68.787 68.868 0.564 0.000 0.934 47 T HN 0.093 nan 8.240 nan 0.000 0.497 48 I N 2.146 122.878 120.570 0.269 0.000 2.194 48 I HA -0.140 4.032 4.170 0.004 0.000 0.246 48 I C 2.978 179.133 176.117 0.063 0.000 1.093 48 I CA 1.611 62.963 61.300 0.087 0.000 1.355 48 I CB -0.915 37.031 38.000 -0.091 0.000 1.046 48 I HN 0.454 nan 8.210 nan 0.000 0.413 49 G N -0.055 108.711 108.800 -0.058 0.000 2.475 49 G HA2 -0.279 3.684 3.960 0.004 0.000 0.220 49 G HA3 -0.279 3.684 3.960 0.004 0.000 0.220 49 G C 1.386 176.219 174.900 -0.111 0.000 1.125 49 G CA 0.670 45.690 45.100 -0.133 0.000 0.755 49 G HN 0.314 nan 8.290 nan 0.000 0.565 50 Y N -0.342 119.923 120.300 -0.058 0.000 2.403 50 Y HA 0.099 4.651 4.550 0.003 0.000 0.291 50 Y C 1.341 176.980 175.900 -0.435 0.000 1.143 50 Y CA 0.117 58.051 58.100 -0.277 0.000 1.257 50 Y CB -0.284 37.910 38.460 -0.444 0.000 0.984 50 Y HN 0.212 nan 8.280 nan 0.000 0.550 51 F N 0.420 120.439 119.950 0.115 0.000 2.819 51 F HA 0.203 4.733 4.527 0.004 0.000 0.294 51 F C 1.646 177.412 175.800 -0.057 0.000 1.166 51 F CA -0.715 57.292 58.000 0.012 0.000 1.374 51 F CB -0.378 38.622 39.000 0.001 0.000 0.956 51 F HN 0.006 nan 8.300 nan 0.000 0.509 52 K N 0.531 120.966 120.400 0.058 0.000 2.211 52 K HA -0.219 4.103 4.320 0.004 0.000 0.204 52 K C 2.059 178.671 176.600 0.020 0.000 1.047 52 K CA 1.298 57.594 56.287 0.015 0.000 0.935 52 K CB -0.277 32.219 32.500 -0.007 0.000 0.728 52 K HN 0.297 nan 8.250 nan 0.000 0.452 53 R N 1.295 121.815 120.500 0.032 0.000 2.152 53 R HA -0.020 4.322 4.340 0.004 0.000 0.232 53 R C 1.852 178.174 176.300 0.037 0.000 1.117 53 R CA 0.892 57.010 56.100 0.031 0.000 0.981 53 R CB -0.170 30.151 30.300 0.034 0.000 0.870 53 R HN 0.319 nan 8.270 nan 0.000 0.451 54 L N -0.027 121.225 121.223 0.049 0.000 2.554 54 L HA 0.159 4.501 4.340 0.004 0.000 0.226 54 L C 1.335 178.209 176.870 0.006 0.000 1.137 54 L CA 0.376 55.237 54.840 0.035 0.000 0.863 54 L CB -0.403 41.677 42.059 0.035 0.000 0.985 54 L HN 0.502 nan 8.230 nan 0.000 0.451 55 G N 0.735 109.531 108.800 -0.006 0.000 2.512 55 G HA2 -0.321 3.642 3.960 0.004 0.000 0.254 55 G HA3 -0.321 3.642 3.960 0.004 0.000 0.254 55 G C -0.292 174.577 174.900 -0.052 0.000 1.199 55 G CA -0.026 45.062 45.100 -0.021 0.000 0.941 55 G HN 0.269 nan 8.290 nan 0.000 0.569 56 D N 1.497 121.868 120.400 -0.048 0.000 2.383 56 D HA 0.314 4.957 4.640 0.004 0.000 0.245 56 D C 1.973 178.224 176.300 -0.081 0.000 1.263 56 D CA 0.484 54.443 54.000 -0.067 0.000 0.936 56 D CB 0.655 41.429 40.800 -0.043 0.000 1.053 56 D HN 1.099 nan 8.370 nan 0.000 0.507 57 V N 2.008 121.829 119.914 -0.156 0.000 3.305 57 V HA -0.100 4.023 4.120 0.004 0.000 0.269 57 V C 1.781 177.828 176.094 -0.079 0.000 1.157 57 V CA 1.297 63.496 62.300 -0.169 0.000 1.157 57 V CB -0.898 30.618 31.823 -0.512 0.000 0.772 57 V HN 0.484 nan 8.190 nan 0.000 0.498 58 S N -0.717 114.940 115.700 -0.072 0.000 2.561 58 S HA -0.039 4.433 4.470 0.004 0.000 0.225 58 S C 1.726 176.323 174.600 -0.005 0.000 0.977 58 S CA 0.398 58.584 58.200 -0.025 0.000 0.926 58 S CB -0.336 62.845 63.200 -0.031 0.000 0.769 58 S HN 0.614 nan 8.310 nan 0.000 0.533 59 Q N 1.173 120.968 119.800 -0.009 0.000 2.435 59 Q HA 0.196 4.539 4.340 0.004 0.000 0.207 59 Q C 1.724 177.732 176.000 0.012 0.000 0.956 59 Q CA 0.674 56.477 55.803 0.000 0.000 0.917 59 Q CB -0.797 27.939 28.738 -0.002 0.000 0.997 59 Q HN 0.707 nan 8.270 nan 0.000 0.497 60 G N 1.566 110.381 108.800 0.025 0.000 2.611 60 G HA2 -0.451 3.511 3.960 0.004 0.000 0.301 60 G HA3 -0.451 3.511 3.960 0.004 0.000 0.301 60 G C 0.831 175.749 174.900 0.030 0.000 1.233 60 G CA 0.721 45.842 45.100 0.035 0.000 0.993 60 G HN 0.362 nan 8.290 nan 0.000 0.553 61 M N 1.171 120.784 119.600 0.021 0.000 2.195 61 M HA 0.079 4.562 4.480 0.004 0.000 0.260 61 M C 2.742 179.053 176.300 0.018 0.000 1.066 61 M CA 2.873 58.184 55.300 0.018 0.000 1.089 61 M CB -0.813 31.793 32.600 0.009 0.000 1.377 61 M HN 1.277 nan 8.290 nan 0.000 0.411 62 A N -0.439 122.390 122.820 0.015 0.000 2.067 62 A HA -0.074 4.248 4.320 0.004 0.000 0.219 62 A C 1.274 178.868 177.584 0.016 0.000 1.158 62 A CA 0.854 52.899 52.037 0.013 0.000 0.661 62 A CB -0.861 18.144 19.000 0.008 0.000 0.801 62 A HN 0.577 nan 8.150 nan 0.000 0.452 63 N N 1.335 120.048 118.700 0.020 0.000 2.399 63 N HA -0.012 4.730 4.740 0.004 0.000 0.259 63 N C 0.283 175.813 175.510 0.035 0.000 1.160 63 N CA 0.382 53.446 53.050 0.023 0.000 0.946 63 N CB 0.601 39.101 38.487 0.023 0.000 1.156 63 N HN 0.488 nan 8.380 nan 0.000 0.489 64 D N 4.007 124.426 120.400 0.032 0.000 2.144 64 D HA -0.201 4.442 4.640 0.004 0.000 0.199 64 D C 0.803 177.136 176.300 0.054 0.000 0.984 64 D CA 1.322 55.345 54.000 0.038 0.000 0.834 64 D CB 0.173 40.992 40.800 0.030 0.000 0.955 64 D HN 0.477 nan 8.370 nan 0.000 0.465 65 K N -0.246 120.187 120.400 0.055 0.000 2.057 65 K HA -0.067 4.255 4.320 0.004 0.000 0.206 65 K C 2.263 178.930 176.600 0.111 0.000 1.050 65 K CA 0.603 56.935 56.287 0.075 0.000 0.935 65 K CB -0.145 32.390 32.500 0.059 0.000 0.715 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 1.434 122.714 121.223 0.095 0.000 2.093 66 L HA -0.103 4.240 4.340 0.004 0.000 0.208 66 L C 2.315 179.273 176.870 0.146 0.000 1.085 66 L CA 1.539 56.456 54.840 0.127 0.000 0.755 66 L CB -0.322 41.793 42.059 0.094 0.000 0.904 66 L HN 0.004 nan 8.230 nan 0.000 0.435 67 R N -0.745 119.813 120.500 0.097 0.000 2.073 67 R HA -0.105 4.237 4.340 0.004 0.000 0.234 67 R C 2.184 178.536 176.300 0.088 0.000 1.134 67 R CA 1.372 57.518 56.100 0.077 0.000 0.952 67 R CB -0.760 29.571 30.300 0.052 0.000 0.850 67 R HN 0.537 nan 8.270 nan 0.000 0.433 68 G N -0.766 108.092 108.800 0.097 0.000 2.422 68 G HA2 -0.338 3.625 3.960 0.004 0.000 0.218 68 G HA3 -0.338 3.625 3.960 0.004 0.000 0.218 68 G C 1.229 176.198 174.900 0.116 0.000 1.146 68 G CA 1.286 46.443 45.100 0.095 0.000 0.769 68 G HN 0.513 nan 8.290 nan 0.000 0.547 69 H N 0.947 120.061 119.070 0.073 0.000 2.326 69 H HA 0.002 4.560 4.556 0.003 0.000 0.301 69 H C 2.727 178.102 175.328 0.079 0.000 1.081 69 H CA 2.019 58.120 56.048 0.089 0.000 1.334 69 H CB -0.123 29.706 29.762 0.111 0.000 1.385 69 H HN 0.264 nan 8.280 nan 0.000 0.504 70 S N 0.067 115.781 115.700 0.024 0.000 2.368 70 S HA -0.126 4.346 4.470 0.004 0.000 0.225 70 S C 2.279 176.849 174.600 -0.051 0.000 1.030 70 S CA 1.432 59.605 58.200 -0.045 0.000 0.999 70 S CB -0.243 62.975 63.200 0.031 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.322 121.903 120.570 0.018 0.000 2.252 71 I HA -0.168 4.004 4.170 0.004 0.000 0.245 71 I C 2.470 178.685 176.117 0.164 0.000 1.102 71 I CA 1.144 62.496 61.300 0.086 0.000 1.385 71 I CB -0.785 37.296 38.000 0.134 0.000 1.064 71 I HN 0.267 nan 8.210 nan 0.000 0.414 72 T N 1.389 115.999 114.554 0.093 0.000 2.788 72 T HA -0.190 4.163 4.350 0.004 0.000 0.268 72 T C 1.955 176.677 174.700 0.037 0.000 1.044 72 T CA 1.223 63.382 62.100 0.099 0.000 1.139 72 T CB -0.340 68.539 68.868 0.019 0.000 0.867 72 T HN 0.329 nan 8.240 nan 0.000 0.454 73 L N 0.386 121.541 121.223 -0.113 0.000 2.083 73 L HA -0.080 4.263 4.340 0.004 0.000 0.209 73 L C 2.219 179.057 176.870 -0.055 0.000 1.083 73 L CA 1.301 56.067 54.840 -0.123 0.000 0.752 73 L CB -0.322 41.607 42.059 -0.217 0.000 0.899 73 L HN 0.184 nan 8.230 nan 0.000 0.433 74 M N -1.371 118.217 119.600 -0.021 0.000 2.296 74 M HA -0.185 4.298 4.480 0.004 0.000 0.265 74 M C 1.983 178.260 176.300 -0.039 0.000 1.064 74 M CA 1.517 56.831 55.300 0.023 0.000 1.109 74 M CB -1.065 31.510 32.600 -0.043 0.000 1.396 74 M HN 0.307 nan 8.290 nan 0.000 0.430 75 Y N 0.024 120.346 120.300 0.037 0.000 2.519 75 Y HA 0.086 4.639 4.550 0.005 0.000 0.287 75 Y C 2.447 178.283 175.900 -0.106 0.000 1.128 75 Y CA 0.923 59.032 58.100 0.016 0.000 1.282 75 Y CB -0.565 37.901 38.460 0.009 0.000 1.027 75 Y HN 0.237 nan 8.280 nan 0.000 0.551 76 A N -0.220 122.548 122.820 -0.087 0.000 1.929 76 A HA -0.073 4.249 4.320 0.004 0.000 0.216 76 A C 2.107 179.248 177.584 -0.738 0.000 1.176 76 A CA 1.109 52.932 52.037 -0.356 0.000 0.628 76 A CB -0.808 18.004 19.000 -0.312 0.000 0.816 76 A HN 0.431 nan 8.150 nan 0.000 0.444 77 L N -0.960 119.948 121.223 -0.525 0.000 2.093 77 L HA -0.196 4.147 4.340 0.004 0.000 0.208 77 L C 2.813 179.273 176.870 -0.684 0.000 1.085 77 L CA 1.587 56.070 54.840 -0.595 0.000 0.755 77 L CB -0.477 41.320 42.059 -0.436 0.000 0.904 77 L HN 0.478 nan 8.230 nan 0.000 0.435 78 Q N 0.782 120.314 119.800 -0.446 0.000 2.096 78 Q HA -0.247 4.095 4.340 0.004 0.000 0.204 78 Q C 1.996 177.904 176.000 -0.153 0.000 0.982 78 Q CA 1.906 57.576 55.803 -0.222 0.000 0.850 78 Q CB -0.278 28.537 28.738 0.127 0.000 0.901 78 Q HN 0.323 nan 8.270 nan 0.000 0.422 79 N N -0.615 118.011 118.700 -0.123 0.000 2.043 79 N HA -0.156 4.587 4.740 0.004 0.000 0.193 79 N C 1.389 176.943 175.510 0.073 0.000 1.037 79 N CA 1.548 54.585 53.050 -0.022 0.000 0.851 79 N CB -0.366 38.095 38.487 -0.044 0.000 1.027 79 N HN 0.248 nan 8.380 nan 0.000 0.422 80 F N 1.457 121.329 119.950 -0.129 0.000 2.069 80 F HA -0.116 4.413 4.527 0.003 0.000 0.298 80 F C 2.402 178.073 175.800 -0.215 0.000 1.113 80 F CA 0.400 58.306 58.000 -0.157 0.000 1.214 80 F CB -1.086 37.813 39.000 -0.170 0.000 0.978 80 F HN 0.032 nan 8.300 nan 0.000 0.474 81 I N 0.319 120.812 120.570 -0.129 0.000 2.208 81 I HA -0.274 3.898 4.170 0.004 0.000 0.245 81 I C 1.940 177.998 176.117 -0.099 0.000 1.097 81 I CA 1.553 62.715 61.300 -0.228 0.000 1.363 81 I CB -1.272 36.440 38.000 -0.480 0.000 1.051 81 I HN 0.122 nan 8.210 nan 0.000 0.413 82 D N 0.364 120.736 120.400 -0.047 0.000 2.264 82 D HA -0.129 4.513 4.640 0.004 0.000 0.208 82 D C 1.903 178.207 176.300 0.007 0.000 0.966 82 D CA 0.775 54.777 54.000 0.005 0.000 0.864 82 D CB -0.032 40.790 40.800 0.036 0.000 0.933 82 D HN 0.397 nan 8.370 nan 0.000 0.499 83 Q N -0.040 119.765 119.800 0.009 0.000 2.319 83 Q HA 0.169 4.511 4.340 0.004 0.000 0.202 83 Q C 2.281 178.263 176.000 -0.030 0.000 0.896 83 Q CA -0.163 55.643 55.803 0.005 0.000 0.942 83 Q CB 0.286 29.042 28.738 0.030 0.000 1.083 83 Q HN 0.368 nan 8.270 nan 0.000 0.510 84 L N 0.779 121.969 121.223 -0.055 0.000 2.089 84 L HA -0.234 4.109 4.340 0.004 0.000 0.213 84 L C 1.250 178.077 176.870 -0.072 0.000 1.079 84 L CA 1.349 56.138 54.840 -0.086 0.000 0.758 84 L CB -0.282 41.714 42.059 -0.105 0.000 0.891 84 L HN 0.143 nan 8.230 nan 0.000 0.433 85 D N -0.651 119.721 120.400 -0.046 0.000 2.363 85 D HA -0.050 4.593 4.640 0.004 0.000 0.220 85 D C 0.634 176.917 176.300 -0.028 0.000 0.994 85 D CA 0.601 54.579 54.000 -0.037 0.000 0.890 85 D CB -0.074 40.713 40.800 -0.022 0.000 0.906 85 D HN 0.179 nan 8.370 nan 0.000 0.530 86 N N 0.330 119.017 118.700 -0.023 0.000 2.716 86 N HA 0.137 4.879 4.740 0.004 0.000 0.253 86 N C -2.196 173.314 175.510 -0.001 0.000 1.170 86 N CA -1.770 51.278 53.050 -0.003 0.000 0.807 86 N CB 1.919 40.412 38.487 0.010 0.000 1.183 86 N HN -0.279 nan 8.380 nan 0.000 0.524 87 P HA -0.133 nan 4.420 nan 0.000 0.217 87 P C 0.676 178.035 177.300 0.099 0.000 1.151 87 P CA 1.165 64.251 63.100 -0.023 0.000 0.849 87 P CB 0.481 32.093 31.700 -0.147 0.000 0.787 88 D N -0.816 119.676 120.400 0.153 0.000 2.117 88 D HA -0.147 4.495 4.640 0.004 0.000 0.197 88 D C 1.398 177.732 176.300 0.057 0.000 0.987 88 D CA 1.173 55.246 54.000 0.122 0.000 0.829 88 D CB -0.488 40.356 40.800 0.074 0.000 0.961 88 D HN 0.222 nan 8.370 nan 0.000 0.460 89 D N 0.310 120.733 120.400 0.038 0.000 2.162 89 D HA -0.075 4.567 4.640 0.004 0.000 0.203 89 D C 2.211 178.523 176.300 0.021 0.000 0.967 89 D CA 0.093 54.110 54.000 0.028 0.000 0.840 89 D CB -0.190 40.626 40.800 0.027 0.000 0.972 89 D HN 0.122 nan 8.370 nan 0.000 0.482 90 L N 0.860 122.081 121.223 -0.004 0.000 2.046 90 L HA -0.135 4.207 4.340 0.004 0.000 0.208 90 L C 2.191 179.014 176.870 -0.079 0.000 1.077 90 L CA 1.313 56.120 54.840 -0.054 0.000 0.747 90 L CB -0.473 41.520 42.059 -0.111 0.000 0.896 90 L HN -0.156 nan 8.230 nan 0.000 0.432 91 V N -0.157 119.736 119.914 -0.036 0.000 2.287 91 V HA -0.368 3.754 4.120 0.004 0.000 0.248 91 V C 2.879 178.963 176.094 -0.018 0.000 1.053 91 V CA 1.815 64.099 62.300 -0.028 0.000 1.027 91 V CB -1.122 30.733 31.823 0.054 0.000 0.646 91 V HN 0.863 nan 8.190 nan 0.000 0.447 92 C N 0.578 119.883 119.300 0.008 0.000 2.432 92 C HA -0.019 4.443 4.460 0.004 0.000 0.280 92 C C 2.598 177.613 174.990 0.042 0.000 1.353 92 C CA 0.667 59.696 59.018 0.018 0.000 1.766 92 C CB -1.551 26.201 27.740 0.020 0.000 1.924 92 C HN 0.500 nan 8.230 nan 0.000 0.509 93 V N -0.144 119.808 119.914 0.065 0.000 2.649 93 V HA 0.033 4.155 4.120 0.004 0.000 0.248 93 V C 2.387 178.602 176.094 0.202 0.000 1.054 93 V CA 1.712 64.100 62.300 0.148 0.000 1.073 93 V CB -1.245 30.708 31.823 0.217 0.000 0.699 93 V HN 0.394 nan 8.190 nan 0.000 0.463 94 V N 1.064 120.998 119.914 0.032 0.000 2.358 94 V HA -0.198 3.924 4.120 0.004 0.000 0.246 94 V C 2.804 178.891 176.094 -0.011 0.000 1.047 94 V CA 2.480 64.719 62.300 -0.103 0.000 1.035 94 V CB -0.714 30.907 31.823 -0.336 0.000 0.658 94 V HN 0.610 nan 8.190 nan 0.000 0.452 95 E N -0.023 120.169 120.200 -0.013 0.000 2.153 95 E HA -0.272 4.080 4.350 0.004 0.000 0.194 95 E C 2.162 178.785 176.600 0.039 0.000 0.988 95 E CA 1.192 57.590 56.400 -0.004 0.000 0.811 95 E CB -0.105 29.590 29.700 -0.008 0.000 0.746 95 E HN 0.426 nan 8.360 nan 0.000 0.466 96 K N 1.224 121.668 120.400 0.073 0.000 2.026 96 K HA -0.124 4.199 4.320 0.004 0.000 0.208 96 K C 1.911 178.589 176.600 0.130 0.000 1.048 96 K CA 1.159 57.501 56.287 0.091 0.000 0.929 96 K CB -0.462 32.098 32.500 0.100 0.000 0.713 96 K HN -0.059 nan 8.250 nan 0.000 0.439 97 V N 1.097 121.127 119.914 0.194 0.000 2.427 97 V HA -0.185 3.938 4.120 0.004 0.000 0.248 97 V C 2.382 178.650 176.094 0.290 0.000 1.051 97 V CA 1.820 64.290 62.300 0.284 0.000 1.048 97 V CB -0.884 31.180 31.823 0.402 0.000 0.666 97 V HN 0.505 nan 8.190 nan 0.000 0.456 98 A N -0.015 122.873 122.820 0.114 0.000 1.902 98 A HA -0.170 4.152 4.320 0.004 0.000 0.217 98 A C 2.391 180.027 177.584 0.086 0.000 1.181 98 A CA 2.120 54.169 52.037 0.020 0.000 0.623 98 A CB -0.718 18.237 19.000 -0.075 0.000 0.818 98 A HN 0.341 nan 8.150 nan 0.000 0.443 99 V N 0.856 120.814 119.914 0.072 0.000 2.332 99 V HA -0.322 3.801 4.120 0.004 0.000 0.248 99 V C 2.104 178.233 176.094 0.058 0.000 1.055 99 V CA 2.275 64.606 62.300 0.052 0.000 1.038 99 V CB -1.197 30.648 31.823 0.038 0.000 0.651 99 V HN 0.646 nan 8.190 nan 0.000 0.450 100 N N -0.889 117.859 118.700 0.081 0.000 2.289 100 N HA -0.171 4.572 4.740 0.004 0.000 0.184 100 N C 1.682 177.126 175.510 -0.109 0.000 1.016 100 N CA 1.169 54.216 53.050 -0.006 0.000 0.872 100 N CB -0.101 38.379 38.487 -0.012 0.000 0.973 100 N HN 0.629 nan 8.380 nan 0.000 0.433 101 H N -0.103 118.993 119.070 0.045 0.000 2.520 101 H HA 0.203 4.761 4.556 0.004 0.000 0.279 101 H C 1.841 177.162 175.328 -0.012 0.000 0.990 101 H CA 0.294 56.363 56.048 0.035 0.000 1.288 101 H CB 0.270 30.099 29.762 0.113 0.000 1.446 101 H HN 0.115 nan 8.280 nan 0.000 0.538 102 I N 0.670 121.294 120.570 0.090 0.000 2.286 102 I HA -0.241 3.932 4.170 0.004 0.000 0.248 102 I C 2.254 178.378 176.117 0.011 0.000 1.115 102 I CA 1.722 63.043 61.300 0.035 0.000 1.392 102 I CB -0.304 37.707 38.000 0.019 0.000 1.065 102 I HN 0.417 nan 8.210 nan 0.000 0.418 103 T N -1.563 112.993 114.554 0.002 0.000 2.962 103 T HA -0.153 4.199 4.350 0.004 0.000 0.270 103 T C 1.808 176.493 174.700 -0.024 0.000 1.088 103 T CA 0.905 62.999 62.100 -0.010 0.000 1.127 103 T CB -0.266 68.594 68.868 -0.014 0.000 0.883 103 T HN 0.171 nan 8.240 nan 0.000 0.493 104 R N 0.682 121.154 120.500 -0.048 0.000 2.334 104 R HA 0.277 4.620 4.340 0.004 0.000 0.220 104 R C 0.186 176.438 176.300 -0.079 0.000 0.917 104 R CA -0.109 55.943 56.100 -0.080 0.000 1.073 104 R CB 0.064 30.267 30.300 -0.162 0.000 1.056 104 R HN 0.155 nan 8.270 nan 0.000 0.506 105 K N 0.027 120.405 120.400 -0.037 0.000 3.192 105 K HA -0.161 4.162 4.320 0.004 0.000 0.278 105 K C -0.672 175.894 176.600 -0.056 0.000 1.164 105 K CA 0.584 56.862 56.287 -0.016 0.000 0.816 105 K CB -1.785 30.733 32.500 0.031 0.000 1.256 105 K HN 0.148 nan 8.250 nan 0.000 0.497 106 I N 1.985 122.516 120.570 -0.066 0.000 2.312 106 I HA 0.058 4.231 4.170 0.004 0.000 0.291 106 I C 1.497 177.635 176.117 0.035 0.000 1.031 106 I CA -0.252 61.014 61.300 -0.057 0.000 1.293 106 I CB 0.877 38.897 38.000 0.034 0.000 1.403 106 I HN 0.193 nan 8.210 nan 0.000 0.484 107 S N 5.011 120.737 115.700 0.043 0.000 2.624 107 S HA 0.426 4.898 4.470 0.004 0.000 0.263 107 S C 1.345 175.991 174.600 0.077 0.000 1.287 107 S CA -0.050 58.181 58.200 0.051 0.000 0.990 107 S CB 1.457 64.690 63.200 0.056 0.000 0.950 107 S HN 0.678 nan 8.310 nan 0.000 0.561 108 A N 1.420 124.266 122.820 0.044 0.000 1.933 108 A HA 0.131 4.453 4.320 0.004 0.000 0.218 108 A C 2.385 180.035 177.584 0.109 0.000 1.175 108 A CA 1.829 53.893 52.037 0.046 0.000 0.628 108 A CB -1.695 17.307 19.000 0.003 0.000 0.814 108 A HN 1.322 nan 8.150 nan 0.000 0.444 109 A N -0.023 122.849 122.820 0.088 0.000 1.877 109 A HA -0.171 4.151 4.320 0.004 0.000 0.216 109 A C 1.915 179.568 177.584 0.114 0.000 1.186 109 A CA 1.611 53.702 52.037 0.091 0.000 0.620 109 A CB -0.552 18.490 19.000 0.071 0.000 0.822 109 A HN 0.642 nan 8.150 nan 0.000 0.443 110 E N -1.437 118.837 120.200 0.122 0.000 2.110 110 E HA -0.170 4.182 4.350 0.004 0.000 0.193 110 E C 1.759 178.441 176.600 0.136 0.000 0.988 110 E CA 1.184 57.660 56.400 0.127 0.000 0.804 110 E CB -0.289 29.481 29.700 0.117 0.000 0.745 110 E HN 0.681 nan 8.360 nan 0.000 0.458 111 F N 1.398 121.356 119.950 0.012 0.000 2.216 111 F HA -0.075 4.455 4.527 0.006 0.000 0.300 111 F C 2.174 177.982 175.800 0.014 0.000 1.085 111 F CA 1.570 59.566 58.000 -0.006 0.000 1.326 111 F CB -0.244 38.722 39.000 -0.056 0.000 1.027 111 F HN -0.037 nan 8.300 nan 0.000 0.497 112 G N -0.191 108.731 108.800 0.203 0.000 2.625 112 G HA2 -0.214 3.749 3.960 0.004 0.000 0.214 112 G HA3 -0.214 3.749 3.960 0.004 0.000 0.214 112 G C 1.590 176.513 174.900 0.038 0.000 1.132 112 G CA 0.298 45.473 45.100 0.125 0.000 0.782 112 G HN 0.327 nan 8.290 nan 0.000 0.538 113 K N -0.445 119.965 120.400 0.018 0.000 2.360 113 K HA 0.017 4.340 4.320 0.004 0.000 0.201 113 K C 1.981 178.558 176.600 -0.040 0.000 1.046 113 K CA 0.226 56.518 56.287 0.009 0.000 0.945 113 K CB -0.047 32.477 32.500 0.040 0.000 0.750 113 K HN 0.325 nan 8.250 nan 0.000 0.464 114 I N 1.957 122.462 120.570 -0.109 0.000 2.614 114 I HA -0.204 3.968 4.170 0.004 0.000 0.258 114 I C 1.337 177.407 176.117 -0.077 0.000 1.189 114 I CA 1.041 62.256 61.300 -0.143 0.000 1.462 114 I CB -0.229 37.608 38.000 -0.272 0.000 1.092 114 I HN 0.138 nan 8.210 nan 0.000 0.442 115 N N 0.860 119.546 118.700 -0.024 0.000 2.149 115 N HA -0.138 4.605 4.740 0.004 0.000 0.188 115 N C 1.894 177.404 175.510 0.001 0.000 1.019 115 N CA 1.456 54.516 53.050 0.017 0.000 0.857 115 N CB -0.690 37.828 38.487 0.051 0.000 0.997 115 N HN 0.533 nan 8.380 nan 0.000 0.426 116 G N 1.988 110.782 108.800 -0.009 0.000 2.480 116 G HA2 -0.173 3.790 3.960 0.004 0.000 0.216 116 G HA3 -0.173 3.790 3.960 0.004 0.000 0.216 116 G C -0.734 174.146 174.900 -0.035 0.000 1.200 116 G CA 0.584 45.678 45.100 -0.011 0.000 0.782 116 G HN 0.335 nan 8.290 nan 0.000 0.554 117 P HA -0.048 nan 4.420 nan 0.000 0.215 117 P C 1.943 179.178 177.300 -0.108 0.000 1.153 117 P CA 0.768 63.812 63.100 -0.093 0.000 0.853 117 P CB -0.055 31.566 31.700 -0.131 0.000 0.788 118 I N -0.494 120.005 120.570 -0.117 0.000 2.226 118 I HA -0.272 3.900 4.170 0.004 0.000 0.245 118 I C 2.469 178.508 176.117 -0.130 0.000 1.100 118 I CA 1.533 62.727 61.300 -0.175 0.000 1.374 118 I CB -0.464 37.431 38.000 -0.175 0.000 1.057 118 I HN -0.047 nan 8.210 nan 0.000 0.413 119 K N 1.434 121.804 120.400 -0.049 0.000 2.063 119 K HA -0.209 4.113 4.320 0.004 0.000 0.208 119 K C 2.104 178.700 176.600 -0.007 0.000 1.048 119 K CA 1.509 57.797 56.287 0.001 0.000 0.928 119 K CB 0.059 32.576 32.500 0.029 0.000 0.713 119 K HN 0.221 nan 8.250 nan 0.000 0.442 120 K N 0.041 120.425 120.400 -0.028 0.000 2.057 120 K HA -0.072 4.250 4.320 0.004 0.000 0.206 120 K C 2.005 178.581 176.600 -0.039 0.000 1.050 120 K CA 1.222 57.493 56.287 -0.026 0.000 0.935 120 K CB 0.036 32.516 32.500 -0.034 0.000 0.715 120 K HN -0.009 nan 8.250 nan 0.000 0.439 121 V N 1.941 121.812 119.914 -0.072 0.000 2.427 121 V HA -0.210 3.912 4.120 0.004 0.000 0.248 121 V C 2.190 178.249 176.094 -0.059 0.000 1.051 121 V CA 1.461 63.709 62.300 -0.086 0.000 1.048 121 V CB -0.374 31.366 31.823 -0.139 0.000 0.666 121 V HN 0.259 nan 8.190 nan 0.000 0.456 122 L N 0.089 121.279 121.223 -0.056 0.000 2.056 122 L HA -0.134 4.208 4.340 0.004 0.000 0.207 122 L C 2.725 179.669 176.870 0.123 0.000 1.078 122 L CA 1.575 56.439 54.840 0.040 0.000 0.749 122 L CB -0.771 41.309 42.059 0.035 0.000 0.901 122 L HN 0.349 nan 8.230 nan 0.000 0.433 123 A N 0.085 122.943 122.820 0.062 0.000 1.972 123 A HA -0.219 4.104 4.320 0.004 0.000 0.219 123 A C 2.487 180.074 177.584 0.004 0.000 1.169 123 A CA 1.874 53.935 52.037 0.041 0.000 0.635 123 A CB -0.689 18.328 19.000 0.028 0.000 0.810 123 A HN 0.540 nan 8.150 nan 0.000 0.446 124 S N -0.862 114.835 115.700 -0.004 0.000 2.442 124 S HA -0.065 4.408 4.470 0.004 0.000 0.236 124 S C 1.252 175.832 174.600 -0.033 0.000 1.007 124 S CA 1.254 59.440 58.200 -0.024 0.000 0.965 124 S CB -0.069 63.113 63.200 -0.031 0.000 0.773 124 S HN 0.394 nan 8.310 nan 0.000 0.504 125 K N 1.318 121.711 120.400 -0.011 0.000 2.440 125 K HA 0.313 4.635 4.320 0.004 0.000 0.206 125 K C -0.143 176.306 176.600 -0.252 0.000 1.025 125 K CA -0.023 56.233 56.287 -0.053 0.000 1.135 125 K CB -0.668 31.895 32.500 0.105 0.000 0.856 125 K HN 0.615 nan 8.250 nan 0.000 0.502 126 N N 0.063 118.648 118.700 -0.192 0.000 2.829 126 N HA -0.180 4.563 4.740 0.004 0.000 0.250 126 N C -1.105 174.180 175.510 -0.376 0.000 1.090 126 N CA 0.087 52.979 53.050 -0.264 0.000 0.781 126 N CB -1.273 37.032 38.487 -0.303 0.000 1.124 126 N HN 0.051 nan 8.380 nan 0.000 0.559 127 F N 1.530 121.418 119.950 -0.103 0.000 2.371 127 F HA 0.463 4.992 4.527 0.002 0.000 0.363 127 F C 1.606 177.456 175.800 0.083 0.000 1.122 127 F CA -0.212 57.700 58.000 -0.146 0.000 1.129 127 F CB 0.885 39.703 39.000 -0.304 0.000 1.173 127 F HN 0.009 nan 8.300 nan 0.000 0.489 128 G N 2.186 111.199 108.800 0.355 0.000 2.525 128 G HA2 -0.007 3.955 3.960 0.004 0.000 0.276 128 G HA3 -0.007 3.955 3.960 0.004 0.000 0.276 128 G C 0.780 175.856 174.900 0.294 0.000 1.388 128 G CA -0.391 44.874 45.100 0.275 0.000 1.050 128 G HN 0.547 nan 8.290 nan 0.000 0.520 129 D N -0.591 119.916 120.400 0.178 0.000 2.158 129 D HA -0.148 4.494 4.640 0.004 0.000 0.197 129 D C 2.083 178.457 176.300 0.122 0.000 0.995 129 D CA 1.176 55.257 54.000 0.135 0.000 0.846 129 D CB -0.018 40.832 40.800 0.083 0.000 0.941 129 D HN 0.508 nan 8.370 nan 0.000 0.456 130 K N 0.040 120.492 120.400 0.086 0.000 2.074 130 K HA -0.204 4.118 4.320 0.004 0.000 0.209 130 K C 2.091 178.643 176.600 -0.080 0.000 1.048 130 K CA 1.191 57.448 56.287 -0.050 0.000 0.926 130 K CB -0.146 32.251 32.500 -0.171 0.000 0.713 130 K HN 0.175 nan 8.250 nan 0.000 0.444 131 Y N 0.092 120.493 120.300 0.169 0.000 2.263 131 Y HA -0.044 4.508 4.550 0.002 0.000 0.292 131 Y C 2.372 178.445 175.900 0.289 0.000 1.130 131 Y CA 1.019 59.255 58.100 0.227 0.000 1.179 131 Y CB -0.325 38.303 38.460 0.281 0.000 0.998 131 Y HN 0.184 nan 8.280 nan 0.000 0.532 132 A N 0.422 123.452 122.820 0.350 0.000 1.930 132 A HA -0.219 4.103 4.320 0.004 0.000 0.217 132 A C 1.920 179.639 177.584 0.224 0.000 1.175 132 A CA 1.942 54.140 52.037 0.270 0.000 0.627 132 A CB -0.922 18.182 19.000 0.173 0.000 0.815 132 A HN 0.603 nan 8.150 nan 0.000 0.443 133 N N 0.068 118.855 118.700 0.145 0.000 2.188 133 N HA -0.069 4.673 4.740 0.004 0.000 0.184 133 N C 1.964 177.511 175.510 0.062 0.000 1.018 133 N CA 0.877 53.977 53.050 0.083 0.000 0.858 133 N CB -0.223 38.285 38.487 0.034 0.000 0.989 133 N HN 0.508 nan 8.380 nan 0.000 0.426 134 A N 0.632 123.483 122.820 0.051 0.000 1.877 134 A HA -0.132 4.190 4.320 0.004 0.000 0.216 134 A C 1.649 179.186 177.584 -0.078 0.000 1.186 134 A CA 1.027 53.033 52.037 -0.053 0.000 0.620 134 A CB -0.973 17.962 19.000 -0.109 0.000 0.822 134 A HN 0.416 nan 8.150 nan 0.000 0.443 135 W N -0.286 121.032 121.300 0.030 0.000 2.402 135 W HA 0.032 4.696 4.660 0.006 0.000 0.286 135 W C 2.664 179.200 176.519 0.028 0.000 1.221 135 W CA 1.269 58.633 57.345 0.032 0.000 1.257 135 W CB -0.081 29.409 29.460 0.049 0.000 1.120 135 W HN 0.392 nan 8.180 nan 0.000 0.551 136 A N 0.280 123.230 122.820 0.216 0.000 1.969 136 A HA -0.181 4.141 4.320 0.004 0.000 0.218 136 A C 1.877 179.505 177.584 0.072 0.000 1.169 136 A CA 1.531 53.652 52.037 0.140 0.000 0.635 136 A CB -0.483 18.579 19.000 0.104 0.000 0.810 136 A HN 0.303 nan 8.150 nan 0.000 0.445 137 K N -0.915 119.496 120.400 0.018 0.000 2.097 137 K HA -0.042 4.281 4.320 0.004 0.000 0.205 137 K C 1.841 178.401 176.600 -0.066 0.000 1.050 137 K CA 1.172 57.436 56.287 -0.037 0.000 0.938 137 K CB -0.276 32.179 32.500 -0.075 0.000 0.718 137 K HN 0.389 nan 8.250 nan 0.000 0.442 138 L N 0.934 122.107 121.223 -0.084 0.000 2.072 138 L HA -0.101 4.241 4.340 0.004 0.000 0.205 138 L C 1.945 178.803 176.870 -0.021 0.000 1.079 138 L CA 1.381 56.148 54.840 -0.121 0.000 0.752 138 L CB -0.201 41.731 42.059 -0.211 0.000 0.906 138 L HN -0.129 nan 8.230 nan 0.000 0.436 139 V N 0.196 120.175 119.914 0.109 0.000 2.407 139 V HA -0.261 3.861 4.120 0.004 0.000 0.248 139 V C 2.787 178.947 176.094 0.109 0.000 1.055 139 V CA 1.476 63.903 62.300 0.212 0.000 1.049 139 V CB -1.325 30.653 31.823 0.259 0.000 0.662 139 V HN 0.592 nan 8.190 nan 0.000 0.455 140 A N -0.254 122.591 122.820 0.042 0.000 2.019 140 A HA -0.137 4.185 4.320 0.004 0.000 0.219 140 A C 2.348 179.889 177.584 -0.071 0.000 1.164 140 A CA 1.831 53.865 52.037 -0.005 0.000 0.644 140 A CB -0.523 18.469 19.000 -0.013 0.000 0.805 140 A HN 0.374 nan 8.150 nan 0.000 0.449 141 V N -0.521 119.326 119.914 -0.111 0.000 2.358 141 V HA -0.204 3.919 4.120 0.004 0.000 0.246 141 V C 2.520 178.488 176.094 -0.210 0.000 1.047 141 V CA 1.929 64.127 62.300 -0.171 0.000 1.035 141 V CB -0.681 30.999 31.823 -0.238 0.000 0.658 141 V HN 0.388 nan 8.190 nan 0.000 0.452 142 V N -0.413 119.358 119.914 -0.240 0.000 2.427 142 V HA -0.271 3.851 4.120 0.004 0.000 0.248 142 V C 2.416 178.274 176.094 -0.392 0.000 1.051 142 V CA 1.748 63.831 62.300 -0.361 0.000 1.048 142 V CB -0.766 30.769 31.823 -0.479 0.000 0.666 142 V HN 0.563 nan 8.190 nan 0.000 0.456 143 Q N 0.112 119.747 119.800 -0.275 0.000 2.170 143 Q HA -0.150 4.192 4.340 0.004 0.000 0.203 143 Q C 2.337 178.253 176.000 -0.139 0.000 0.976 143 Q CA 1.576 57.264 55.803 -0.191 0.000 0.858 143 Q CB -0.394 28.314 28.738 -0.049 0.000 0.907 143 Q HN 0.680 nan 8.270 nan 0.000 0.433 144 A N 0.641 123.386 122.820 -0.126 0.000 2.121 144 A HA 0.007 4.329 4.320 0.004 0.000 0.218 144 A C 2.007 179.534 177.584 -0.095 0.000 1.154 144 A CA 1.357 53.338 52.037 -0.092 0.000 0.679 144 A CB -0.251 18.698 19.000 -0.085 0.000 0.795 144 A HN 0.351 nan 8.150 nan 0.000 0.458 145 A N -1.230 121.510 122.820 -0.133 0.000 2.308 145 A HA 0.569 4.891 4.320 0.004 0.000 0.217 145 A C 0.787 178.303 177.584 -0.113 0.000 1.216 145 A CA -0.160 51.809 52.037 -0.115 0.000 0.864 145 A CB -0.072 18.852 19.000 -0.128 0.000 0.902 145 A HN 0.393 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.143 121.223 -0.134 0.000 2.949 146 L HA 0.000 4.342 4.340 0.004 0.000 0.249 146 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 146 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502