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 3ohd_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 R N -0.247 120.256 120.500 0.005 0.000 2.276 3 R HA 0.086 4.426 4.340 0.000 0.000 0.196 3 R C 1.709 178.011 176.300 0.004 0.000 0.961 3 R CA 0.886 56.990 56.100 0.007 0.000 1.024 3 R CB -0.017 30.288 30.300 0.009 0.000 0.940 3 R HN 0.770 nan 8.270 nan 0.000 0.480 4 R N -0.342 120.159 120.500 0.002 0.000 2.023 4 R HA 0.098 4.438 4.340 0.000 0.000 0.217 4 R C 0.589 176.888 176.300 -0.002 0.000 1.255 4 R CA 0.578 56.678 56.100 0.000 0.000 0.981 4 R CB -0.058 30.241 30.300 -0.000 0.000 0.853 4 R HN -0.106 nan 8.270 nan 0.000 0.463 5 R N 0.307 120.805 120.500 -0.003 0.000 2.541 5 R HA 0.231 4.571 4.340 0.000 0.000 0.254 5 R C 1.040 177.336 176.300 -0.007 0.000 1.130 5 R CA -0.213 55.885 56.100 -0.005 0.000 1.152 5 R CB 0.320 30.617 30.300 -0.005 0.000 1.222 5 R HN 0.048 nan 8.270 nan 0.000 0.579 6 R N 0.656 121.151 120.500 -0.009 0.000 2.313 6 R HA 0.199 4.539 4.340 0.000 0.000 0.199 6 R C -0.668 175.624 176.300 -0.013 0.000 0.958 6 R CA 0.768 56.861 56.100 -0.013 0.000 1.047 6 R CB -0.049 30.242 30.300 -0.014 0.000 0.955 6 R HN 0.728 nan 8.270 nan 0.000 0.481 7 A N 1.752 124.566 122.820 -0.011 0.000 1.442 7 A HA -0.200 4.120 4.320 0.000 0.000 0.220 7 A C -0.734 176.843 177.584 -0.013 0.000 1.100 7 A CA 0.840 52.870 52.037 -0.011 0.000 0.549 7 A CB -0.681 18.312 19.000 -0.011 0.000 1.361 7 A HN 0.552 nan 8.150 nan 0.000 0.179 8 E N 1.474 121.667 120.200 -0.011 0.000 2.175 8 E HA 0.458 4.808 4.350 0.000 0.000 0.278 8 E C 0.125 176.718 176.600 -0.012 0.000 0.969 8 E CA -1.009 55.384 56.400 -0.011 0.000 0.796 8 E CB 1.719 31.413 29.700 -0.009 0.000 1.104 8 E HN 0.599 nan 8.360 nan 0.000 0.395 9 V N 3.645 123.552 119.914 -0.013 0.000 2.557 9 V HA -0.052 4.068 4.120 0.000 0.000 0.301 9 V C 0.829 176.916 176.094 -0.011 0.000 1.026 9 V CA 0.355 62.646 62.300 -0.014 0.000 1.137 9 V CB -0.054 31.761 31.823 -0.014 0.000 0.917 9 V HN 0.614 nan 8.190 nan 0.000 0.484 10 R N 3.703 124.196 120.500 -0.013 0.000 2.449 10 R HA 0.122 4.462 4.340 0.000 0.000 0.296 10 R C 0.186 176.481 176.300 -0.009 0.000 1.047 10 R CA -0.392 55.702 56.100 -0.011 0.000 1.018 10 R CB 0.392 30.684 30.300 -0.013 0.000 0.962 10 R HN 0.777 nan 8.270 nan 0.000 0.428 11 Q N 3.212 123.009 119.800 -0.006 0.000 2.394 11 Q HA 0.255 4.595 4.340 0.000 0.000 0.248 11 Q C -0.937 175.062 176.000 -0.002 0.000 0.992 11 Q CA 0.100 55.902 55.803 -0.003 0.000 0.888 11 Q CB 0.974 29.712 28.738 0.000 0.000 1.257 11 Q HN 0.616 nan 8.270 nan 0.000 0.462 12 L N 1.628 122.852 121.223 0.000 0.000 2.313 12 L HA 0.450 4.790 4.340 0.000 0.000 0.268 12 L C -0.334 176.539 176.870 0.006 0.000 1.010 12 L CA -0.834 54.006 54.840 0.000 0.000 0.814 12 L CB 1.879 43.937 42.059 -0.001 0.000 1.304 12 L HN 0.612 nan 8.230 nan 0.000 0.441 13 Q N 2.661 122.465 119.800 0.007 0.000 2.360 13 Q HA 0.338 4.678 4.340 0.000 0.000 0.254 13 Q C -2.319 173.694 176.000 0.022 0.000 0.975 13 Q CA -1.743 54.068 55.803 0.014 0.000 0.912 13 Q CB 1.433 30.179 28.738 0.014 0.000 1.212 13 Q HN 0.256 nan 8.270 nan 0.000 0.452 14 P HA -0.115 nan 4.420 nan 0.000 0.270 14 P C -0.597 176.740 177.300 0.061 0.000 1.216 14 P CA 0.071 63.198 63.100 0.045 0.000 0.788 14 P CB 0.516 32.244 31.700 0.048 0.000 0.883 15 D N -0.444 120.010 120.400 0.090 0.000 2.384 15 D HA 0.078 4.718 4.640 0.000 0.000 0.244 15 D C 0.837 177.218 176.300 0.136 0.000 1.251 15 D CA 0.085 54.168 54.000 0.139 0.000 0.961 15 D CB 0.381 41.315 40.800 0.225 0.000 1.116 15 D HN 0.182 nan 8.370 nan 0.000 0.484 16 L N 0.686 122.006 121.223 0.162 0.000 2.609 16 L HA 0.137 4.477 4.340 0.000 0.000 0.230 16 L C 1.497 178.404 176.870 0.062 0.000 1.087 16 L CA -0.112 54.787 54.840 0.097 0.000 0.874 16 L CB 0.313 42.421 42.059 0.082 0.000 1.114 16 L HN 0.237 nan 8.230 nan 0.000 0.488 17 V N -1.962 118.024 119.914 0.119 0.000 2.908 17 V HA 0.000 4.120 4.120 0.000 0.000 0.240 17 V C 1.564 177.606 176.094 -0.086 0.000 1.117 17 V CA 0.906 63.178 62.300 -0.046 0.000 1.133 17 V CB -0.035 31.654 31.823 -0.223 0.000 0.857 17 V HN 0.225 nan 8.190 nan 0.000 0.478 18 Y N 0.707 121.091 120.300 0.140 0.000 2.559 18 Y HA 0.539 5.089 4.550 0.000 0.000 0.279 18 Y C 1.720 177.673 175.900 0.089 0.000 1.117 18 Y CA 0.482 58.654 58.100 0.120 0.000 1.263 18 Y CB 0.159 38.724 38.460 0.174 0.000 1.230 18 Y HN 0.286 nan 8.280 nan 0.000 0.528 19 G N 1.744 110.696 108.800 0.253 0.000 2.623 19 G HA2 -0.172 3.788 3.960 0.000 0.000 0.281 19 G HA3 -0.172 3.788 3.960 0.000 0.000 0.281 19 G C -0.940 174.041 174.900 0.136 0.000 1.087 19 G CA 0.250 45.441 45.100 0.152 0.000 1.244 19 G HN 0.321 nan 8.290 nan 0.000 0.544 20 D N -0.540 119.933 120.400 0.122 0.000 2.654 20 D HA 0.363 5.003 4.640 0.000 0.000 0.231 20 D C 1.335 177.669 176.300 0.058 0.000 1.239 20 D CA 0.071 54.125 54.000 0.090 0.000 0.790 20 D CB 1.984 42.847 40.800 0.105 0.000 1.480 20 D HN 0.589 nan 8.370 nan 0.000 0.442 21 V N 1.375 121.319 119.914 0.050 0.000 3.235 21 V HA 0.020 4.140 4.120 0.000 0.000 0.259 21 V C 2.040 178.158 176.094 0.041 0.000 1.133 21 V CA 0.450 62.771 62.300 0.035 0.000 1.128 21 V CB -0.324 31.517 31.823 0.029 0.000 0.757 21 V HN 0.473 nan 8.190 nan 0.000 0.469 22 L N 0.332 121.598 121.223 0.071 0.000 2.179 22 L HA 0.136 4.476 4.340 0.000 0.000 0.208 22 L C 2.295 179.263 176.870 0.165 0.000 1.096 22 L CA 1.640 56.558 54.840 0.129 0.000 0.779 22 L CB -0.370 41.782 42.059 0.156 0.000 0.922 22 L HN 0.109 nan 8.230 nan 0.000 0.443 23 V N -0.009 119.914 119.914 0.015 0.000 2.244 23 V HA -0.273 3.847 4.120 0.000 0.000 0.244 23 V C 2.786 178.681 176.094 -0.332 0.000 1.042 23 V CA 2.156 64.264 62.300 -0.321 0.000 1.006 23 V CB -1.442 30.202 31.823 -0.298 0.000 0.641 23 V HN 0.728 nan 8.190 nan 0.000 0.446 24 T N -0.062 114.394 114.554 -0.163 0.000 2.653 24 T HA -0.280 4.070 4.350 0.000 0.000 0.268 24 T C 1.890 176.523 174.700 -0.111 0.000 1.035 24 T CA 2.003 64.024 62.100 -0.132 0.000 1.154 24 T CB -0.692 68.147 68.868 -0.049 0.000 0.862 24 T HN 0.499 nan 8.240 nan 0.000 0.441 25 A N 0.213 123.009 122.820 -0.039 0.000 2.024 25 A HA 0.097 4.417 4.320 0.000 0.000 0.220 25 A C 2.044 179.635 177.584 0.011 0.000 1.164 25 A CA 1.508 53.542 52.037 -0.004 0.000 0.643 25 A CB -1.037 17.987 19.000 0.040 0.000 0.806 25 A HN 0.635 nan 8.150 nan 0.000 0.451 26 F N -0.448 119.417 119.950 -0.141 0.000 2.387 26 F HA 0.078 4.605 4.527 0.000 0.000 0.294 26 F C 1.669 177.317 175.800 -0.254 0.000 1.093 26 F CA 0.710 58.632 58.000 -0.130 0.000 1.420 26 F CB 0.004 38.984 39.000 -0.033 0.000 1.086 26 F HN 0.122 nan 8.300 nan 0.000 0.531 27 I N 1.043 121.425 120.570 -0.313 0.000 2.226 27 I HA -0.308 3.862 4.170 0.000 0.000 0.245 27 I C 2.043 178.011 176.117 -0.249 0.000 1.100 27 I CA 1.152 62.253 61.300 -0.332 0.000 1.374 27 I CB -0.945 36.856 38.000 -0.332 0.000 1.057 27 I HN 0.117 nan 8.210 nan 0.000 0.413 28 N N 0.791 119.375 118.700 -0.194 0.000 2.104 28 N HA -0.173 4.567 4.740 0.000 0.000 0.190 28 N C 1.737 177.145 175.510 -0.169 0.000 1.024 28 N CA 1.095 54.059 53.050 -0.144 0.000 0.853 28 N CB -0.344 38.082 38.487 -0.102 0.000 1.008 28 N HN 0.305 nan 8.380 nan 0.000 0.424 29 K N 0.872 121.136 120.400 -0.226 0.000 2.209 29 K HA 0.016 4.336 4.320 0.000 0.000 0.204 29 K C 1.882 178.315 176.600 -0.279 0.000 1.048 29 K CA 0.393 56.533 56.287 -0.245 0.000 0.940 29 K CB -0.193 32.135 32.500 -0.287 0.000 0.729 29 K HN 0.259 nan 8.250 nan 0.000 0.451 30 I N 0.763 121.120 120.570 -0.354 0.000 2.439 30 I HA -0.070 4.100 4.170 0.000 0.000 0.251 30 I C 1.493 177.518 176.117 -0.152 0.000 1.139 30 I CA 0.183 61.321 61.300 -0.271 0.000 1.438 30 I CB -0.674 37.165 38.000 -0.268 0.000 1.085 30 I HN 0.208 nan 8.210 nan 0.000 0.427 31 M N 1.852 121.370 119.600 -0.138 0.000 2.248 31 M HA -0.084 4.396 4.480 0.000 0.000 0.343 31 M C 0.534 176.790 176.300 -0.073 0.000 1.243 31 M CA 0.952 56.199 55.300 -0.088 0.000 1.025 31 M CB 0.316 32.869 32.600 -0.079 0.000 1.759 31 M HN 0.061 nan 8.290 nan 0.000 0.452 32 R N 3.906 124.376 120.500 -0.051 0.000 2.718 32 R HA 0.188 4.528 4.340 0.000 0.000 0.266 32 R C -1.516 174.767 176.300 -0.028 0.000 1.776 32 R CA -0.045 56.031 56.100 -0.040 0.000 1.567 32 R CB 0.276 30.554 30.300 -0.036 0.000 1.336 32 R HN 0.898 nan 8.270 nan 0.000 0.619 33 D N 1.714 122.097 120.400 -0.027 0.000 3.661 33 D HA -0.080 4.560 4.640 0.000 0.000 0.154 33 D C 0.168 176.457 176.300 -0.019 0.000 0.712 33 D CA 0.927 54.915 54.000 -0.020 0.000 0.789 33 D CB -1.038 39.753 40.800 -0.015 0.000 1.282 33 D HN 0.787 nan 8.370 nan 0.000 0.353 34 G N 1.482 110.268 108.800 -0.024 0.000 2.371 34 G HA2 -0.340 3.620 3.960 0.000 0.000 0.299 34 G HA3 -0.340 3.620 3.960 0.000 0.000 0.299 34 G C 0.184 175.075 174.900 -0.015 0.000 1.014 34 G CA 0.752 45.840 45.100 -0.021 0.000 1.097 34 G HN 0.354 nan 8.290 nan 0.000 0.512 35 K N -0.296 120.094 120.400 -0.016 0.000 3.022 35 K HA 0.268 4.588 4.320 0.000 0.000 0.178 35 K C 1.370 177.966 176.600 -0.006 0.000 1.089 35 K CA -0.364 55.918 56.287 -0.008 0.000 0.916 35 K CB 0.942 33.438 32.500 -0.006 0.000 1.159 35 K HN 0.266 nan 8.250 nan 0.000 0.592 36 K N 0.950 121.346 120.400 -0.006 0.000 2.228 36 K HA -0.245 4.075 4.320 0.000 0.000 0.205 36 K C 1.307 177.917 176.600 0.017 0.000 1.045 36 K CA 1.577 57.861 56.287 -0.004 0.000 0.931 36 K CB 0.116 32.615 32.500 -0.001 0.000 0.727 36 K HN 0.236 nan 8.250 nan 0.000 0.458 37 N N 0.898 119.614 118.700 0.027 0.000 2.058 37 N HA -0.175 4.565 4.740 0.000 0.000 0.191 37 N C 1.615 177.154 175.510 0.049 0.000 1.037 37 N CA 1.119 54.196 53.050 0.046 0.000 0.848 37 N CB -0.380 38.129 38.487 0.038 0.000 1.021 37 N HN 0.179 nan 8.380 nan 0.000 0.422 38 L N 0.895 122.136 121.223 0.029 0.000 2.191 38 L HA 0.014 4.354 4.340 0.000 0.000 0.212 38 L C 1.881 178.766 176.870 0.024 0.000 1.103 38 L CA 1.406 56.262 54.840 0.027 0.000 0.769 38 L CB -0.846 41.220 42.059 0.013 0.000 0.908 38 L HN 0.130 nan 8.230 nan 0.000 0.438 39 A N -0.905 121.919 122.820 0.008 0.000 1.935 39 A HA 0.192 4.512 4.320 0.000 0.000 0.214 39 A C 2.328 179.912 177.584 0.000 0.000 1.178 39 A CA 0.972 53.000 52.037 -0.016 0.000 0.640 39 A CB -0.801 18.165 19.000 -0.057 0.000 0.825 39 A HN 0.469 nan 8.150 nan 0.000 0.447 40 A N -0.774 122.063 122.820 0.027 0.000 2.168 40 A HA 0.028 4.348 4.320 0.000 0.000 0.215 40 A C 2.091 179.769 177.584 0.156 0.000 1.152 40 A CA 0.895 52.965 52.037 0.055 0.000 0.716 40 A CB -0.302 18.795 19.000 0.162 0.000 0.794 40 A HN 0.458 nan 8.150 nan 0.000 0.465 41 R N -1.017 119.569 120.500 0.142 0.000 2.265 41 R HA 0.300 4.640 4.340 0.000 0.000 0.194 41 R C 1.097 177.465 176.300 0.114 0.000 0.931 41 R CA 0.409 56.605 56.100 0.162 0.000 1.032 41 R CB 0.027 30.395 30.300 0.113 0.000 0.980 41 R HN 0.550 nan 8.270 nan 0.000 0.497 42 I N -0.360 120.263 120.570 0.088 0.000 3.645 42 I HA -0.080 4.090 4.170 0.000 0.000 0.300 42 I C 1.625 177.810 176.117 0.114 0.000 1.260 42 I CA 0.148 61.495 61.300 0.080 0.000 1.365 42 I CB 0.025 38.060 38.000 0.059 0.000 1.077 42 I HN 0.042 nan 8.210 nan 0.000 0.439 43 F N 1.914 121.815 119.950 -0.082 0.000 2.053 43 F HA -0.180 4.347 4.527 0.000 0.000 0.292 43 F C 2.243 177.975 175.800 -0.114 0.000 1.125 43 F CA 1.555 59.462 58.000 -0.154 0.000 1.193 43 F CB -0.849 37.911 39.000 -0.400 0.000 0.996 43 F HN -0.036 nan 8.300 nan 0.000 0.470 44 Y N 0.490 120.643 120.300 -0.245 0.000 2.224 44 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 44 Y C 2.268 178.065 175.900 -0.171 0.000 1.146 44 Y CA 1.019 58.925 58.100 -0.324 0.000 1.182 44 Y CB -0.595 37.812 38.460 -0.088 0.000 0.983 44 Y HN 0.087 nan 8.280 nan 0.000 0.524 45 D N -0.066 120.375 120.400 0.068 0.000 2.178 45 D HA -0.128 4.512 4.640 0.000 0.000 0.202 45 D C 2.111 178.416 176.300 0.009 0.000 0.974 45 D CA 1.147 55.171 54.000 0.041 0.000 0.841 45 D CB -0.272 40.557 40.800 0.049 0.000 0.953 45 D HN 0.336 nan 8.370 nan 0.000 0.478 46 A N -0.461 122.352 122.820 -0.012 0.000 2.066 46 A HA -0.104 4.216 4.320 0.000 0.000 0.218 46 A C 2.195 179.758 177.584 -0.035 0.000 1.157 46 A CA 0.688 52.725 52.037 0.000 0.000 0.670 46 A CB -0.522 18.510 19.000 0.053 0.000 0.804 46 A HN 0.337 nan 8.150 nan 0.000 0.453 47 C N -0.756 118.477 119.300 -0.112 0.000 2.485 47 C HA 0.084 4.544 4.460 0.000 0.000 0.277 47 C C 2.456 177.441 174.990 -0.008 0.000 1.376 47 C CA 0.732 59.698 59.018 -0.086 0.000 1.759 47 C CB -0.746 26.905 27.740 -0.147 0.000 1.970 47 C HN 0.586 nan 8.230 nan 0.000 0.509 48 K N 0.808 121.208 120.400 -0.000 0.000 2.366 48 K HA 0.080 4.400 4.320 0.000 0.000 0.198 48 K C 0.974 177.584 176.600 0.017 0.000 1.044 48 K CA 0.796 57.089 56.287 0.010 0.000 0.973 48 K CB 0.053 32.559 32.500 0.010 0.000 0.767 48 K HN 0.416 nan 8.250 nan 0.000 0.475 49 I N 1.043 121.627 120.570 0.022 0.000 3.861 49 I HA -0.005 4.165 4.170 0.000 0.000 0.329 49 I C 1.395 177.543 176.117 0.052 0.000 1.321 49 I CA 0.418 61.741 61.300 0.038 0.000 1.126 49 I CB -0.374 37.652 38.000 0.042 0.000 1.018 49 I HN 0.065 nan 8.210 nan 0.000 0.407 50 I N 0.574 121.167 120.570 0.038 0.000 2.494 50 I HA -0.092 4.078 4.170 0.000 0.000 0.250 50 I C 2.270 178.409 176.117 0.036 0.000 1.112 50 I CA 0.861 62.186 61.300 0.042 0.000 1.438 50 I CB -0.498 37.523 38.000 0.035 0.000 1.111 50 I HN 0.241 nan 8.210 nan 0.000 0.431 51 Q N 0.648 120.466 119.800 0.030 0.000 2.291 51 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 51 Q C 1.866 177.880 176.000 0.023 0.000 0.970 51 Q CA 0.945 56.763 55.803 0.025 0.000 0.876 51 Q CB 0.064 28.812 28.738 0.018 0.000 0.935 51 Q HN 0.507 nan 8.270 nan 0.000 0.455 52 E N 0.614 120.831 120.200 0.027 0.000 2.024 52 E HA -0.052 4.298 4.350 0.000 0.000 0.190 52 E C 1.798 178.415 176.600 0.030 0.000 0.974 52 E CA 0.563 56.979 56.400 0.027 0.000 0.810 52 E CB 0.073 29.791 29.700 0.031 0.000 0.775 52 E HN 0.116 nan 8.360 nan 0.000 0.453 53 K N 0.360 120.784 120.400 0.040 0.000 2.280 53 K HA -0.035 4.285 4.320 0.000 0.000 0.202 53 K C 1.084 177.696 176.600 0.019 0.000 1.047 53 K CA 0.564 56.872 56.287 0.034 0.000 0.942 53 K CB -0.108 32.421 32.500 0.048 0.000 0.739 53 K HN 0.135 nan 8.250 nan 0.000 0.457 54 T N -1.988 112.579 114.554 0.022 0.000 3.012 54 T HA 0.400 4.750 4.350 0.000 0.000 0.330 54 T C -0.440 174.272 174.700 0.019 0.000 1.321 54 T CA -0.548 61.562 62.100 0.017 0.000 1.067 54 T CB 1.570 70.447 68.868 0.015 0.000 1.235 54 T HN 0.093 nan 8.240 nan 0.000 0.479 55 G N 3.331 112.140 108.800 0.016 0.000 3.471 55 G HA2 0.337 4.297 3.960 0.000 0.000 0.254 55 G HA3 0.337 4.297 3.960 0.000 0.000 0.254 55 G C 0.045 174.957 174.900 0.020 0.000 1.199 55 G CA -0.072 45.038 45.100 0.017 0.000 1.683 55 G HN 0.514 nan 8.290 nan 0.000 0.625 56 Q N 0.439 120.255 119.800 0.026 0.000 2.306 56 Q HA 0.217 4.557 4.340 0.000 0.000 0.265 56 Q C -0.277 175.750 176.000 0.045 0.000 1.022 56 Q CA -0.480 55.342 55.803 0.031 0.000 0.853 56 Q CB 2.103 30.858 28.738 0.028 0.000 1.327 56 Q HN 0.510 nan 8.270 nan 0.000 0.449 57 E N 3.675 123.907 120.200 0.053 0.000 2.383 57 E HA 0.000 4.350 4.350 0.000 0.000 0.257 57 E C -1.484 175.177 176.600 0.102 0.000 1.079 57 E CA -1.253 55.195 56.400 0.081 0.000 0.934 57 E CB 0.446 30.196 29.700 0.083 0.000 0.978 57 E HN 0.217 nan 8.360 nan 0.000 0.462 58 P HA -0.147 nan 4.420 nan 0.000 0.236 58 P C 0.644 178.000 177.300 0.092 0.000 1.172 58 P CA 0.574 63.739 63.100 0.109 0.000 0.759 58 P CB 0.254 32.027 31.700 0.122 0.000 0.843 59 L N -0.911 120.415 121.223 0.172 0.000 2.513 59 L HA 0.271 4.611 4.340 0.000 0.000 0.222 59 L C 1.832 178.768 176.870 0.111 0.000 1.096 59 L CA 1.463 56.373 54.840 0.117 0.000 0.857 59 L CB -0.340 41.908 42.059 0.316 0.000 1.026 59 L HN -0.296 nan 8.230 nan 0.000 0.469 60 K N -1.826 118.632 120.400 0.097 0.000 2.353 60 K HA 0.214 4.534 4.320 0.000 0.000 0.195 60 K C 1.411 178.037 176.600 0.044 0.000 1.031 60 K CA 0.628 56.954 56.287 0.064 0.000 1.079 60 K CB 0.165 32.697 32.500 0.054 0.000 0.857 60 K HN 0.125 nan 8.250 nan 0.000 0.535 61 V N 0.544 120.494 119.914 0.061 0.000 2.346 61 V HA -0.067 4.053 4.120 0.000 0.000 0.244 61 V C 1.764 177.883 176.094 0.042 0.000 1.037 61 V CA 1.525 63.853 62.300 0.047 0.000 1.029 61 V CB -0.489 31.369 31.823 0.058 0.000 0.663 61 V HN 0.347 nan 8.190 nan 0.000 0.454 62 F N 1.683 121.577 119.950 -0.093 0.000 2.456 62 F HA -0.009 4.518 4.527 0.000 0.000 0.298 62 F C 2.214 177.934 175.800 -0.135 0.000 1.104 62 F CA 1.582 59.488 58.000 -0.157 0.000 1.435 62 F CB -0.028 38.857 39.000 -0.192 0.000 1.078 62 F HN 0.070 nan 8.300 nan 0.000 0.546 63 K N 0.529 120.876 120.400 -0.088 0.000 2.155 63 K HA -0.168 4.152 4.320 0.000 0.000 0.203 63 K C 1.873 178.375 176.600 -0.164 0.000 1.052 63 K CA 1.591 57.792 56.287 -0.142 0.000 0.948 63 K CB -0.383 32.114 32.500 -0.005 0.000 0.728 63 K HN 0.294 nan 8.250 nan 0.000 0.448 64 Q N -0.727 119.004 119.800 -0.116 0.000 2.392 64 Q HA 0.332 4.672 4.340 0.000 0.000 0.203 64 Q C 1.182 177.118 176.000 -0.108 0.000 0.917 64 Q CA 0.791 56.542 55.803 -0.087 0.000 0.939 64 Q CB 0.259 28.971 28.738 -0.042 0.000 1.063 64 Q HN 0.371 nan 8.270 nan 0.000 0.516 65 A N -1.137 121.581 122.820 -0.170 0.000 2.238 65 A HA 0.158 4.478 4.320 0.000 0.000 0.210 65 A C 1.627 179.093 177.584 -0.196 0.000 1.179 65 A CA 0.445 52.389 52.037 -0.155 0.000 0.827 65 A CB 0.239 19.154 19.000 -0.141 0.000 0.856 65 A HN 0.221 nan 8.150 nan 0.000 0.488 66 V N -0.748 118.990 119.914 -0.293 0.000 2.825 66 V HA -0.059 4.061 4.120 0.000 0.000 0.246 66 V C 2.388 178.413 176.094 -0.116 0.000 1.068 66 V CA 1.878 64.028 62.300 -0.249 0.000 1.088 66 V CB 0.257 31.840 31.823 -0.401 0.000 0.733 66 V HN 0.606 nan 8.190 nan 0.000 0.468 67 E N 1.039 121.175 120.200 -0.106 0.000 2.072 67 E HA -0.159 4.191 4.350 0.000 0.000 0.191 67 E C 1.842 178.427 176.600 -0.026 0.000 0.985 67 E CA 1.170 57.538 56.400 -0.054 0.000 0.801 67 E CB -0.219 29.451 29.700 -0.050 0.000 0.750 67 E HN 0.487 nan 8.360 nan 0.000 0.452 68 N N -0.581 118.100 118.700 -0.032 0.000 2.573 68 N HA -0.067 4.673 4.740 0.000 0.000 0.187 68 N C 0.490 176.003 175.510 0.005 0.000 1.107 68 N CA 0.600 53.640 53.050 -0.016 0.000 0.918 68 N CB 0.554 39.027 38.487 -0.023 0.000 0.966 68 N HN 0.092 nan 8.380 nan 0.000 0.448 69 V N -0.456 119.476 119.914 0.030 0.000 3.432 69 V HA 0.116 4.236 4.120 0.000 0.000 0.298 69 V C 0.455 176.654 176.094 0.174 0.000 1.464 69 V CA -0.167 62.194 62.300 0.102 0.000 1.046 69 V CB 0.349 32.262 31.823 0.149 0.000 0.887 69 V HN 0.024 nan 8.190 nan 0.000 0.441 70 K N 3.888 124.347 120.400 0.097 0.000 2.237 70 K HA 0.177 4.497 4.320 0.000 0.000 0.283 70 K C -2.415 174.254 176.600 0.116 0.000 1.080 70 K CA -1.294 55.053 56.287 0.099 0.000 0.965 70 K CB 0.460 32.983 32.500 0.037 0.000 1.098 70 K HN 0.244 nan 8.250 nan 0.000 0.434 71 P HA 0.037 nan 4.420 nan 0.000 0.271 71 P C -0.037 177.327 177.300 0.106 0.000 1.233 71 P CA -0.114 63.089 63.100 0.171 0.000 0.764 71 P CB 1.315 33.205 31.700 0.318 0.000 0.825 72 R N 4.059 124.600 120.500 0.069 0.000 2.115 72 R HA 0.135 4.475 4.340 0.000 0.000 0.226 72 R C 0.654 176.985 176.300 0.051 0.000 1.100 72 R CA 1.517 57.646 56.100 0.048 0.000 0.980 72 R CB -0.015 30.304 30.300 0.032 0.000 0.875 72 R HN 0.504 nan 8.270 nan 0.000 0.445 73 M N -0.216 119.421 119.600 0.062 0.000 2.413 73 M HA 0.235 4.715 4.480 0.000 0.000 0.287 73 M C -1.666 174.685 176.300 0.084 0.000 1.186 73 M CA -0.740 54.599 55.300 0.066 0.000 0.927 73 M CB 3.094 35.725 32.600 0.052 0.000 1.715 73 M HN 0.101 nan 8.290 nan 0.000 0.478 74 E N 1.009 121.267 120.200 0.096 0.000 2.367 74 E HA 0.673 5.023 4.350 0.000 0.000 0.273 74 E C -1.268 175.400 176.600 0.113 0.000 0.903 74 E CA -1.133 55.334 56.400 0.112 0.000 0.764 74 E CB 2.167 31.954 29.700 0.145 0.000 1.252 74 E HN 0.470 nan 8.360 nan 0.000 0.446 75 V N 0.465 120.445 119.914 0.110 0.000 2.368 75 V HA 0.519 4.639 4.120 0.000 0.000 0.266 75 V C -0.110 176.055 176.094 0.118 0.000 1.045 75 V CA -0.766 61.604 62.300 0.117 0.000 0.899 75 V CB 0.050 31.935 31.823 0.102 0.000 1.006 75 V HN 0.607 nan 8.190 nan 0.000 0.470 76 R N 2.917 123.502 120.500 0.142 0.000 2.596 76 R HA 0.624 4.964 4.340 0.000 0.000 0.267 76 R C 0.163 176.519 176.300 0.093 0.000 1.026 76 R CA -0.530 55.651 56.100 0.135 0.000 1.087 76 R CB 1.495 31.915 30.300 0.200 0.000 1.132 76 R HN 0.730 nan 8.270 nan 0.000 0.531 77 S N 0.177 115.904 115.700 0.046 0.000 2.562 77 S HA 0.382 4.852 4.470 0.000 0.000 0.275 77 S C -0.569 173.968 174.600 -0.105 0.000 1.281 77 S CA -0.521 57.668 58.200 -0.019 0.000 1.045 77 S CB 0.633 63.817 63.200 -0.026 0.000 0.962 77 S HN 0.461 nan 8.310 nan 0.000 0.503 78 R N 2.530 122.932 120.500 -0.163 0.000 2.795 78 R HA 0.522 4.862 4.340 0.000 0.000 0.275 78 R C -1.387 174.736 176.300 -0.295 0.000 0.981 78 R CA -0.736 55.175 56.100 -0.315 0.000 0.917 78 R CB 0.939 31.024 30.300 -0.359 0.000 1.202 78 R HN 0.472 nan 8.270 nan 0.000 0.469 79 R N 3.516 123.814 120.500 -0.338 0.000 2.288 79 R HA 0.364 4.704 4.340 0.000 0.000 0.326 79 R C -0.480 175.625 176.300 -0.325 0.000 0.959 79 R CA -0.248 55.675 56.100 -0.294 0.000 0.834 79 R CB 1.347 31.510 30.300 -0.227 0.000 1.157 79 R HN 0.662 nan 8.270 nan 0.000 0.470 80 V N 1.640 121.332 119.914 -0.369 0.000 2.735 80 V HA 0.485 4.605 4.120 0.000 0.000 0.234 80 V C 0.849 176.782 176.094 -0.268 0.000 1.121 80 V CA 0.753 62.837 62.300 -0.359 0.000 1.160 80 V CB 0.105 31.646 31.823 -0.470 0.000 0.908 80 V HN 0.881 nan 8.190 nan 0.000 0.495 81 G N -2.189 106.440 108.800 -0.284 0.000 2.352 81 G HA2 0.519 4.479 3.960 0.000 0.000 0.303 81 G HA3 0.519 4.479 3.960 0.000 0.000 0.303 81 G C 0.404 175.195 174.900 -0.182 0.000 1.593 81 G CA -0.056 44.928 45.100 -0.193 0.000 0.963 81 G HN 1.183 nan 8.290 nan 0.000 0.685 82 G N -0.629 108.097 108.800 -0.123 0.000 2.435 82 G HA2 0.342 4.302 3.960 0.000 0.000 0.245 82 G HA3 0.342 4.302 3.960 0.000 0.000 0.245 82 G C 0.979 175.824 174.900 -0.093 0.000 1.073 82 G CA 1.833 46.881 45.100 -0.087 0.000 0.638 82 G HN 2.857 nan 8.290 nan 0.000 0.521 83 A N -1.245 121.481 122.820 -0.158 0.000 2.483 83 A HA 0.676 4.996 4.320 0.000 0.000 0.294 83 A C -1.094 176.334 177.584 -0.261 0.000 1.077 83 A CA 0.120 52.069 52.037 -0.147 0.000 0.633 83 A CB 0.148 19.107 19.000 -0.069 0.000 1.318 83 A HN 0.740 nan 8.150 nan 0.000 0.455 84 N N 0.237 118.818 118.700 -0.199 0.000 2.442 84 N HA 0.528 5.268 4.740 0.000 0.000 0.274 84 N C -0.816 174.604 175.510 -0.149 0.000 1.002 84 N CA -0.422 52.485 53.050 -0.238 0.000 0.910 84 N CB 1.189 39.581 38.487 -0.160 0.000 1.244 84 N HN 0.616 nan 8.380 nan 0.000 0.492 85 Y N 0.876 121.006 120.300 -0.283 0.000 2.183 85 Y HA 0.071 4.621 4.550 0.000 0.000 0.380 85 Y C 0.717 176.446 175.900 -0.286 0.000 1.308 85 Y CA -0.560 57.242 58.100 -0.498 0.000 1.813 85 Y CB 0.577 38.622 38.460 -0.691 0.000 1.584 85 Y HN 0.237 nan 8.280 nan 0.000 0.665 86 Q N 0.618 120.381 119.800 -0.061 0.000 2.695 86 Q HA 0.263 4.603 4.340 0.000 0.000 0.246 86 Q C -1.508 174.564 176.000 0.120 0.000 0.961 86 Q CA -0.463 55.365 55.803 0.041 0.000 0.708 86 Q CB 1.791 30.561 28.738 0.053 0.000 1.282 86 Q HN 0.327 nan 8.270 nan 0.000 0.482 87 V N 4.302 124.304 119.914 0.146 0.000 2.509 87 V HA 0.068 4.188 4.120 0.000 0.000 0.297 87 V C -1.903 174.307 176.094 0.192 0.000 1.014 87 V CA -0.536 61.889 62.300 0.209 0.000 1.127 87 V CB -0.218 31.767 31.823 0.270 0.000 0.925 87 V HN 0.515 nan 8.190 nan 0.000 0.480 88 P HA 0.562 nan 4.420 nan 0.000 0.290 88 P C -0.694 176.681 177.300 0.125 0.000 1.276 88 P CA -0.510 62.666 63.100 0.126 0.000 0.808 88 P CB 1.359 33.114 31.700 0.092 0.000 0.966 89 M N -0.724 118.941 119.600 0.109 0.000 3.012 89 M HA 0.479 4.959 4.480 0.000 0.000 0.272 89 M C -1.256 175.081 176.300 0.061 0.000 1.187 89 M CA -0.988 54.365 55.300 0.088 0.000 0.813 89 M CB 1.715 34.378 32.600 0.105 0.000 1.626 89 M HN 0.026 nan 8.290 nan 0.000 0.507 90 E N 1.041 121.263 120.200 0.036 0.000 2.383 90 E HA 0.431 4.781 4.350 0.000 0.000 0.264 90 E C -0.932 175.680 176.600 0.020 0.000 1.050 90 E CA -0.632 55.783 56.400 0.024 0.000 0.896 90 E CB 1.471 31.177 29.700 0.009 0.000 0.982 90 E HN 0.395 nan 8.360 nan 0.000 0.424 91 V N 2.589 122.519 119.914 0.026 0.000 2.293 91 V HA 0.096 4.216 4.120 0.000 0.000 0.275 91 V C 0.292 176.390 176.094 0.008 0.000 1.021 91 V CA -0.682 61.632 62.300 0.023 0.000 0.815 91 V CB 1.115 32.966 31.823 0.046 0.000 1.025 91 V HN 0.645 nan 8.190 nan 0.000 0.448 92 S N 7.128 122.823 115.700 -0.008 0.000 2.558 92 S HA 0.112 4.582 4.470 0.000 0.000 0.287 92 S C -0.529 174.064 174.600 -0.011 0.000 1.321 92 S CA -0.597 57.594 58.200 -0.014 0.000 1.048 92 S CB 0.889 64.074 63.200 -0.026 0.000 0.844 92 S HN 0.678 nan 8.310 nan 0.000 0.512 93 P HA -0.185 nan 4.420 nan 0.000 0.217 93 P C 0.980 178.271 177.300 -0.016 0.000 1.151 93 P CA 1.443 64.537 63.100 -0.009 0.000 0.849 93 P CB -0.028 31.667 31.700 -0.008 0.000 0.787 94 R N -0.289 120.199 120.500 -0.019 0.000 2.127 94 R HA -0.108 4.232 4.340 0.000 0.000 0.238 94 R C 2.687 178.966 176.300 -0.034 0.000 1.134 94 R CA 1.383 57.469 56.100 -0.024 0.000 0.975 94 R CB -0.681 29.605 30.300 -0.025 0.000 0.865 94 R HN 0.205 nan 8.270 nan 0.000 0.447 95 R N 0.768 121.248 120.500 -0.035 0.000 2.112 95 R HA -0.020 4.320 4.340 0.000 0.000 0.216 95 R C 2.021 178.285 176.300 -0.060 0.000 1.080 95 R CA 0.751 56.821 56.100 -0.049 0.000 0.996 95 R CB 0.159 30.438 30.300 -0.036 0.000 0.902 95 R HN 0.268 nan 8.270 nan 0.000 0.449 96 Q N 0.508 120.290 119.800 -0.030 0.000 2.029 96 Q HA -0.316 4.024 4.340 0.000 0.000 0.209 96 Q C 2.143 178.119 176.000 -0.041 0.000 0.999 96 Q CA 2.358 58.153 55.803 -0.013 0.000 0.857 96 Q CB -0.213 28.530 28.738 0.009 0.000 0.926 96 Q HN 0.437 nan 8.270 nan 0.000 0.415 97 Q N 0.207 119.984 119.800 -0.038 0.000 2.061 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 97 Q C 2.139 178.098 176.000 -0.068 0.000 0.984 97 Q CA 1.918 57.697 55.803 -0.039 0.000 0.846 97 Q CB -0.011 28.713 28.738 -0.023 0.000 0.902 97 Q HN 0.251 nan 8.270 nan 0.000 0.421 98 S N 0.840 116.487 115.700 -0.088 0.000 2.387 98 S HA -0.180 4.290 4.470 0.000 0.000 0.230 98 S C 1.879 176.342 174.600 -0.229 0.000 1.035 98 S CA 1.428 59.554 58.200 -0.123 0.000 1.014 98 S CB -0.272 62.861 63.200 -0.111 0.000 0.836 98 S HN 0.362 nan 8.310 nan 0.000 0.466 99 L N 0.817 121.844 121.223 -0.327 0.000 2.095 99 L HA -0.000 4.340 4.340 0.000 0.000 0.204 99 L C 2.832 179.343 176.870 -0.598 0.000 1.080 99 L CA 0.906 55.316 54.840 -0.717 0.000 0.759 99 L CB -0.861 40.662 42.059 -0.893 0.000 0.914 99 L HN 0.303 nan 8.230 nan 0.000 0.439 100 A N 1.008 123.712 122.820 -0.193 0.000 1.849 100 A HA -0.235 4.085 4.320 0.000 0.000 0.217 100 A C 2.242 179.864 177.584 0.064 0.000 1.202 100 A CA 1.890 53.954 52.037 0.045 0.000 0.629 100 A CB -1.096 17.921 19.000 0.029 0.000 0.834 100 A HN 0.347 nan 8.150 nan 0.000 0.447 101 L N -1.202 120.049 121.223 0.047 0.000 2.089 101 L HA -0.284 4.056 4.340 0.000 0.000 0.213 101 L C 2.840 179.761 176.870 0.085 0.000 1.079 101 L CA 2.133 57.075 54.840 0.170 0.000 0.758 101 L CB -0.586 41.551 42.059 0.130 0.000 0.891 101 L HN 0.500 nan 8.230 nan 0.000 0.433 102 R N -0.523 119.932 120.500 -0.074 0.000 2.055 102 R HA -0.162 4.178 4.340 0.000 0.000 0.228 102 R C 2.349 178.659 176.300 0.017 0.000 1.143 102 R CA 1.508 57.535 56.100 -0.122 0.000 0.945 102 R CB -0.272 29.852 30.300 -0.293 0.000 0.841 102 R HN 0.276 nan 8.270 nan 0.000 0.429 103 W N 1.060 122.385 121.300 0.041 0.000 2.318 103 W HA -0.240 4.420 4.660 0.000 0.000 0.313 103 W C 2.027 178.586 176.519 0.067 0.000 1.221 103 W CA 0.600 57.971 57.345 0.042 0.000 1.266 103 W CB -0.966 28.514 29.460 0.034 0.000 1.150 103 W HN 0.217 nan 8.180 nan 0.000 0.496 104 L N -0.147 121.278 121.223 0.336 0.000 1.963 104 L HA -0.241 4.099 4.340 0.000 0.000 0.220 104 L C 2.252 179.281 176.870 0.264 0.000 1.076 104 L CA 1.823 56.845 54.840 0.303 0.000 0.772 104 L CB -1.866 40.436 42.059 0.406 0.000 0.892 104 L HN -0.125 nan 8.230 nan 0.000 0.435 105 V N -0.809 119.224 119.914 0.200 0.000 2.759 105 V HA -0.236 3.884 4.120 0.000 0.000 0.256 105 V C 2.497 178.629 176.094 0.064 0.000 1.080 105 V CA 1.093 63.430 62.300 0.061 0.000 1.101 105 V CB -0.550 31.181 31.823 -0.154 0.000 0.698 105 V HN 0.526 nan 8.190 nan 0.000 0.477 106 Q N 0.069 119.930 119.800 0.102 0.000 2.062 106 Q HA -0.049 4.291 4.340 0.000 0.000 0.196 106 Q C 2.506 178.570 176.000 0.106 0.000 0.967 106 Q CA 1.524 57.388 55.803 0.102 0.000 0.832 106 Q CB -0.337 28.491 28.738 0.150 0.000 0.899 106 Q HN 0.648 nan 8.270 nan 0.000 0.442 107 A N 1.304 124.203 122.820 0.132 0.000 1.933 107 A HA -0.125 4.195 4.320 0.000 0.000 0.218 107 A C 2.288 179.930 177.584 0.097 0.000 1.175 107 A CA 1.490 53.590 52.037 0.105 0.000 0.628 107 A CB -0.783 18.281 19.000 0.107 0.000 0.814 107 A HN 0.389 nan 8.150 nan 0.000 0.444 108 A N 0.805 123.694 122.820 0.115 0.000 1.859 108 A HA -0.282 4.038 4.320 0.000 0.000 0.218 108 A C 1.916 179.544 177.584 0.072 0.000 1.209 108 A CA 1.843 53.944 52.037 0.108 0.000 0.639 108 A CB -0.954 18.123 19.000 0.129 0.000 0.835 108 A HN 0.636 nan 8.150 nan 0.000 0.450 109 N N -0.344 118.390 118.700 0.057 0.000 2.430 109 N HA -0.170 4.570 4.740 0.000 0.000 0.186 109 N C 1.746 177.278 175.510 0.037 0.000 1.032 109 N CA 1.427 54.499 53.050 0.037 0.000 0.893 109 N CB -0.199 38.304 38.487 0.026 0.000 0.957 109 N HN 0.700 nan 8.380 nan 0.000 0.442 110 Q N 0.224 120.052 119.800 0.046 0.000 2.331 110 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 110 Q C 0.511 176.536 176.000 0.041 0.000 0.944 110 Q CA 0.136 55.964 55.803 0.041 0.000 0.892 110 Q CB 0.305 29.069 28.738 0.044 0.000 0.983 110 Q HN 0.246 nan 8.270 nan 0.000 0.482 111 R N 1.630 122.160 120.500 0.050 0.000 2.873 111 R HA -0.062 4.278 4.340 0.000 0.000 0.267 111 R C -1.550 174.774 176.300 0.040 0.000 1.009 111 R CA -0.322 55.810 56.100 0.054 0.000 1.152 111 R CB -0.051 30.289 30.300 0.068 0.000 1.047 111 R HN 0.075 nan 8.270 nan 0.000 0.470 112 P HA 0.040 nan 4.420 nan 0.000 0.261 112 P C -0.733 176.580 177.300 0.022 0.000 1.268 112 P CA 0.364 63.483 63.100 0.032 0.000 0.833 112 P CB 0.390 32.112 31.700 0.037 0.000 1.231 113 E N 1.176 121.384 120.200 0.014 0.000 2.442 113 E HA -0.006 4.344 4.350 0.000 0.000 0.262 113 E C 1.053 177.641 176.600 -0.020 0.000 1.004 113 E CA 0.234 56.620 56.400 -0.024 0.000 0.928 113 E CB 0.694 30.340 29.700 -0.091 0.000 0.937 113 E HN 0.289 nan 8.360 nan 0.000 0.446 114 R N 1.649 122.135 120.500 -0.023 0.000 2.334 114 R HA 0.163 4.503 4.340 0.000 0.000 0.216 114 R C 0.534 176.824 176.300 -0.015 0.000 0.905 114 R CA 0.092 56.184 56.100 -0.012 0.000 1.064 114 R CB 0.542 30.839 30.300 -0.006 0.000 1.046 114 R HN 0.235 nan 8.270 nan 0.000 0.508 115 R N -0.185 120.297 120.500 -0.029 0.000 2.670 115 R HA 0.424 4.764 4.340 0.000 0.000 0.289 115 R C 0.449 176.736 176.300 -0.023 0.000 0.965 115 R CA -0.227 55.859 56.100 -0.024 0.000 0.899 115 R CB 1.717 32.000 30.300 -0.027 0.000 1.173 115 R HN -0.053 nan 8.270 nan 0.000 0.456 116 A N 1.901 124.718 122.820 -0.006 0.000 1.972 116 A HA -0.165 4.155 4.320 0.000 0.000 0.219 116 A C 1.923 179.515 177.584 0.014 0.000 1.169 116 A CA 2.102 54.143 52.037 0.007 0.000 0.635 116 A CB -0.410 18.598 19.000 0.014 0.000 0.810 116 A HN 0.801 nan 8.150 nan 0.000 0.446 117 A N -0.074 122.749 122.820 0.006 0.000 1.897 117 A HA 0.061 4.381 4.320 0.000 0.000 0.215 117 A C 2.237 179.809 177.584 -0.020 0.000 1.181 117 A CA 1.745 53.789 52.037 0.013 0.000 0.620 117 A CB -1.136 17.871 19.000 0.012 0.000 0.821 117 A HN 0.999 nan 8.150 nan 0.000 0.443 118 V N -1.466 118.395 119.914 -0.088 0.000 2.490 118 V HA -0.245 3.875 4.120 0.000 0.000 0.250 118 V C 2.226 178.149 176.094 -0.285 0.000 1.061 118 V CA 1.980 64.129 62.300 -0.251 0.000 1.064 118 V CB -1.084 30.537 31.823 -0.336 0.000 0.670 118 V HN 0.503 nan 8.190 nan 0.000 0.461 119 R N 0.379 120.818 120.500 -0.103 0.000 2.057 119 R HA 0.065 4.405 4.340 0.000 0.000 0.229 119 R C 2.390 178.751 176.300 0.102 0.000 1.136 119 R CA 1.711 57.813 56.100 0.004 0.000 0.952 119 R CB -0.428 29.889 30.300 0.028 0.000 0.848 119 R HN 0.451 nan 8.270 nan 0.000 0.430 120 I N 0.891 121.534 120.570 0.121 0.000 2.361 120 I HA -0.142 4.028 4.170 0.000 0.000 0.251 120 I C 2.418 178.653 176.117 0.195 0.000 1.133 120 I CA 1.213 62.643 61.300 0.216 0.000 1.413 120 I CB -1.495 36.667 38.000 0.270 0.000 1.073 120 I HN 0.105 nan 8.210 nan 0.000 0.424 121 A N 0.522 123.426 122.820 0.139 0.000 1.874 121 A HA -0.159 4.161 4.320 0.000 0.000 0.214 121 A C 2.254 179.966 177.584 0.214 0.000 1.189 121 A CA 1.015 53.137 52.037 0.142 0.000 0.615 121 A CB -1.054 18.011 19.000 0.109 0.000 0.830 121 A HN 0.433 nan 8.150 nan 0.000 0.443 122 H N -1.399 117.708 119.070 0.061 0.000 2.319 122 H HA -0.144 4.412 4.556 0.000 0.000 0.299 122 H C 2.131 177.493 175.328 0.057 0.000 1.092 122 H CA 1.513 57.591 56.048 0.051 0.000 1.302 122 H CB 0.204 29.994 29.762 0.046 0.000 1.373 122 H HN 0.537 nan 8.280 nan 0.000 0.497 123 E N 1.031 121.360 120.200 0.215 0.000 2.347 123 E HA -0.050 4.300 4.350 0.000 0.000 0.196 123 E C 1.968 178.644 176.600 0.126 0.000 1.008 123 E CA 0.214 56.707 56.400 0.156 0.000 0.852 123 E CB -0.114 29.689 29.700 0.172 0.000 0.783 123 E HN 0.411 nan 8.360 nan 0.000 0.505 124 L N -0.488 120.813 121.223 0.129 0.000 2.341 124 L HA 0.049 4.389 4.340 0.000 0.000 0.214 124 L C 2.035 178.935 176.870 0.050 0.000 1.115 124 L CA 0.452 55.341 54.840 0.082 0.000 0.820 124 L CB -0.070 42.050 42.059 0.102 0.000 0.944 124 L HN 0.295 nan 8.230 nan 0.000 0.452 125 M N -1.022 118.613 119.600 0.058 0.000 2.191 125 M HA -0.115 4.365 4.480 0.000 0.000 0.262 125 M C 1.597 177.901 176.300 0.005 0.000 1.083 125 M CA 1.329 56.644 55.300 0.025 0.000 1.154 125 M CB -0.352 32.255 32.600 0.012 0.000 1.344 125 M HN 0.035 nan 8.290 nan 0.000 0.431 126 D N 1.040 121.445 120.400 0.009 0.000 2.149 126 D HA -0.113 4.527 4.640 0.000 0.000 0.198 126 D C 1.910 178.212 176.300 0.003 0.000 0.990 126 D CA 1.661 55.661 54.000 -0.000 0.000 0.839 126 D CB -0.101 40.704 40.800 0.009 0.000 0.948 126 D HN 0.335 nan 8.370 nan 0.000 0.460 127 A N 0.462 123.290 122.820 0.013 0.000 1.930 127 A HA 0.160 4.480 4.320 0.000 0.000 0.215 127 A C 2.245 179.819 177.584 -0.017 0.000 1.176 127 A CA 1.562 53.600 52.037 0.002 0.000 0.632 127 A CB -0.640 18.368 19.000 0.014 0.000 0.819 127 A HN 0.202 nan 8.150 nan 0.000 0.445 128 A N -0.116 122.694 122.820 -0.018 0.000 1.940 128 A HA -0.218 4.102 4.320 0.000 0.000 0.219 128 A C 2.015 179.588 177.584 -0.018 0.000 1.176 128 A CA 1.904 53.926 52.037 -0.024 0.000 0.631 128 A CB -0.478 18.514 19.000 -0.013 0.000 0.814 128 A HN 0.663 nan 8.150 nan 0.000 0.446 129 E N -1.269 118.923 120.200 -0.014 0.000 2.158 129 E HA 0.194 4.544 4.350 0.000 0.000 0.191 129 E C 0.786 177.376 176.600 -0.016 0.000 0.982 129 E CA 0.591 56.982 56.400 -0.014 0.000 0.823 129 E CB -0.105 29.585 29.700 -0.016 0.000 0.766 129 E HN 0.818 nan 8.360 nan 0.000 0.468 130 G N 1.495 110.285 108.800 -0.016 0.000 2.871 130 G HA2 -0.224 3.736 3.960 0.000 0.000 0.262 130 G HA3 -0.224 3.736 3.960 0.000 0.000 0.262 130 G C 0.111 175.000 174.900 -0.019 0.000 1.126 130 G CA 0.317 45.406 45.100 -0.018 0.000 1.130 130 G HN 0.382 nan 8.290 nan 0.000 0.549 131 K N -0.902 119.487 120.400 -0.018 0.000 2.430 131 K HA 0.297 4.617 4.320 0.000 0.000 0.158 131 K C 0.875 177.466 176.600 -0.015 0.000 1.655 131 K CA 0.123 56.398 56.287 -0.019 0.000 1.051 131 K CB -0.321 32.168 32.500 -0.019 0.000 1.547 131 K HN 1.298 nan 8.250 nan 0.000 0.505 132 G N 0.217 109.012 108.800 -0.008 0.000 2.563 132 G HA2 0.407 4.367 3.960 0.000 0.000 0.283 132 G HA3 0.407 4.367 3.960 0.000 0.000 0.283 132 G C 0.898 175.796 174.900 -0.003 0.000 1.309 132 G CA -0.284 44.819 45.100 0.005 0.000 1.022 132 G HN 0.166 nan 8.290 nan 0.000 0.501 133 G N -0.867 107.942 108.800 0.014 0.000 2.471 133 G HA2 0.139 4.099 3.960 0.000 0.000 0.219 133 G HA3 0.139 4.099 3.960 0.000 0.000 0.219 133 G C 1.620 176.509 174.900 -0.019 0.000 1.125 133 G CA 1.486 46.586 45.100 0.000 0.000 0.775 133 G HN 0.886 nan 8.290 nan 0.000 0.548 134 A N -0.215 122.619 122.820 0.022 0.000 2.169 134 A HA 0.408 4.728 4.320 0.000 0.000 0.212 134 A C 2.299 179.862 177.584 -0.034 0.000 1.153 134 A CA 0.912 52.976 52.037 0.045 0.000 0.756 134 A CB 0.068 19.159 19.000 0.151 0.000 0.813 134 A HN 0.197 nan 8.150 nan 0.000 0.471 135 V N -0.367 119.518 119.914 -0.049 0.000 2.500 135 V HA -0.086 4.034 4.120 0.000 0.000 0.243 135 V C 2.454 178.471 176.094 -0.128 0.000 1.039 135 V CA 1.452 63.710 62.300 -0.071 0.000 1.053 135 V CB -0.402 31.397 31.823 -0.041 0.000 0.695 135 V HN 0.326 nan 8.190 nan 0.000 0.463 136 K N 0.816 121.145 120.400 -0.119 0.000 2.032 136 K HA -0.156 4.164 4.320 0.000 0.000 0.209 136 K C 2.101 178.570 176.600 -0.219 0.000 1.048 136 K CA 1.468 57.676 56.287 -0.132 0.000 0.927 136 K CB -0.292 32.151 32.500 -0.094 0.000 0.712 136 K HN 0.331 nan 8.250 nan 0.000 0.441 137 K N 0.594 120.799 120.400 -0.325 0.000 2.365 137 K HA -0.110 4.210 4.320 0.000 0.000 0.199 137 K C 2.029 178.130 176.600 -0.833 0.000 1.045 137 K CA 0.599 56.546 56.287 -0.567 0.000 0.962 137 K CB 0.119 32.168 32.500 -0.753 0.000 0.759 137 K HN 0.143 nan 8.250 nan 0.000 0.469 138 K N 1.653 121.678 120.400 -0.625 0.000 2.044 138 K HA -0.104 4.216 4.320 0.000 0.000 0.204 138 K C 1.555 177.999 176.600 -0.261 0.000 1.045 138 K CA 1.042 57.033 56.287 -0.493 0.000 0.951 138 K CB 0.149 32.522 32.500 -0.211 0.000 0.738 138 K HN 0.059 nan 8.250 nan 0.000 0.443 139 E N 0.829 120.919 120.200 -0.184 0.000 2.130 139 E HA -0.238 4.112 4.350 0.000 0.000 0.196 139 E C 1.661 178.193 176.600 -0.113 0.000 0.998 139 E CA 1.718 58.050 56.400 -0.114 0.000 0.806 139 E CB -0.124 29.522 29.700 -0.090 0.000 0.738 139 E HN 0.402 nan 8.360 nan 0.000 0.459 140 D N -0.009 120.297 120.400 -0.158 0.000 2.104 140 D HA -0.152 4.488 4.640 0.000 0.000 0.194 140 D C 1.806 178.047 176.300 -0.098 0.000 0.994 140 D CA 0.980 54.903 54.000 -0.128 0.000 0.830 140 D CB 0.190 40.892 40.800 -0.163 0.000 0.959 140 D HN -0.059 nan 8.370 nan 0.000 0.452 141 V N 0.355 120.187 119.914 -0.136 0.000 2.970 141 V HA -0.123 3.997 4.120 0.000 0.000 0.260 141 V C 1.856 177.949 176.094 -0.002 0.000 1.100 141 V CA 1.415 63.688 62.300 -0.045 0.000 1.122 141 V CB -0.366 31.450 31.823 -0.013 0.000 0.721 141 V HN 0.257 nan 8.190 nan 0.000 0.483 142 E N -0.276 119.908 120.200 -0.026 0.000 2.122 142 E HA -0.088 4.262 4.350 0.000 0.000 0.190 142 E C 2.423 179.021 176.600 -0.003 0.000 0.977 142 E CA 0.479 56.876 56.400 -0.004 0.000 0.820 142 E CB -0.114 29.578 29.700 -0.014 0.000 0.770 142 E HN 0.502 nan 8.360 nan 0.000 0.462 143 R N 0.435 120.925 120.500 -0.017 0.000 2.080 143 R HA -0.135 4.205 4.340 0.000 0.000 0.236 143 R C 2.404 178.706 176.300 0.004 0.000 1.137 143 R CA 1.406 57.499 56.100 -0.011 0.000 0.943 143 R CB -0.250 30.038 30.300 -0.021 0.000 0.846 143 R HN 0.181 nan 8.270 nan 0.000 0.431 144 M N 0.663 120.269 119.600 0.010 0.000 2.088 144 M HA -0.132 4.348 4.480 0.000 0.000 0.256 144 M C 1.488 177.814 176.300 0.044 0.000 1.071 144 M CA 1.429 56.747 55.300 0.030 0.000 1.097 144 M CB -1.175 31.448 32.600 0.039 0.000 1.315 144 M HN 0.117 nan 8.290 nan 0.000 0.406 145 A N -0.531 122.317 122.820 0.045 0.000 2.267 145 A HA 0.268 4.588 4.320 0.000 0.000 0.271 145 A C 1.256 178.857 177.584 0.028 0.000 1.131 145 A CA -0.049 52.018 52.037 0.050 0.000 0.818 145 A CB 0.444 19.478 19.000 0.057 0.000 1.118 145 A HN 0.567 nan 8.150 nan 0.000 0.501 146 E N -2.321 117.892 120.200 0.021 0.000 4.807 146 E HA -0.372 3.978 4.350 0.000 0.000 0.171 146 E C 1.672 178.264 176.600 -0.013 0.000 1.266 146 E CA 2.358 58.758 56.400 0.001 0.000 2.327 146 E CB -1.880 27.820 29.700 -0.001 0.000 1.829 146 E HN 1.133 nan 8.360 nan 0.000 0.414 147 A N 0.881 123.699 122.820 -0.003 0.000 1.933 147 A HA -0.111 4.209 4.320 0.000 0.000 0.218 147 A C 1.658 179.236 177.584 -0.010 0.000 1.175 147 A CA 1.737 53.769 52.037 -0.009 0.000 0.628 147 A CB -0.406 18.597 19.000 0.005 0.000 0.814 147 A HN 0.378 nan 8.150 nan 0.000 0.444 148 N N -0.893 117.825 118.700 0.030 0.000 2.314 148 N HA 0.013 4.753 4.740 0.000 0.000 0.200 148 N C 1.334 176.850 175.510 0.010 0.000 1.135 148 N CA -0.066 53.032 53.050 0.081 0.000 0.835 148 N CB 0.043 38.642 38.487 0.186 0.000 0.989 148 N HN 0.498 nan 8.380 nan 0.000 0.478 149 R N 1.130 121.604 120.500 -0.043 0.000 2.341 149 R HA -0.038 4.302 4.340 0.000 0.000 0.213 149 R C 1.806 178.020 176.300 -0.143 0.000 1.082 149 R CA 0.646 56.712 56.100 -0.057 0.000 1.017 149 R CB 0.067 30.343 30.300 -0.041 0.000 0.860 149 R HN 0.122 nan 8.270 nan 0.000 0.473 150 A N 0.473 123.115 122.820 -0.297 0.000 1.883 150 A HA -0.175 4.145 4.320 0.000 0.000 0.217 150 A C 0.869 178.135 177.584 -0.531 0.000 1.186 150 A CA 1.033 52.781 52.037 -0.482 0.000 0.624 150 A CB -0.545 17.984 19.000 -0.784 0.000 0.822 150 A HN 0.500 nan 8.150 nan 0.000 0.444 151 Y N -0.313 119.803 120.300 -0.308 0.000 2.873 151 Y HA 0.474 5.024 4.550 0.000 0.000 0.375 151 Y C 1.713 177.349 175.900 -0.440 0.000 1.070 151 Y CA -0.058 57.697 58.100 -0.576 0.000 1.644 151 Y CB -0.649 37.547 38.460 -0.440 0.000 1.495 151 Y HN 0.290 nan 8.280 nan 0.000 0.494 152 A N -0.110 122.607 122.820 -0.173 0.000 2.081 152 A HA -0.090 4.230 4.320 0.000 0.000 0.214 152 A C 1.682 179.273 177.584 0.012 0.000 1.158 152 A CA 0.427 52.447 52.037 -0.027 0.000 0.724 152 A CB -0.600 18.409 19.000 0.015 0.000 0.826 152 A HN 0.697 nan 8.150 nan 0.000 0.463 153 H N -2.182 116.830 119.070 -0.095 0.000 2.607 153 H HA 0.112 4.668 4.556 0.000 0.000 0.288 153 H C -0.327 175.165 175.328 0.274 0.000 1.058 153 H CA 0.023 56.094 56.048 0.038 0.000 1.178 153 H CB -0.923 28.846 29.762 0.011 0.000 1.340 153 H HN 0.687 nan 8.280 nan 0.000 0.591 154 Y N 1.145 121.419 120.300 -0.044 0.000 2.774 154 Y HA 0.297 4.847 4.550 0.000 0.000 0.305 154 Y C 1.076 177.126 175.900 0.251 0.000 1.067 154 Y CA -0.734 57.396 58.100 0.049 0.000 1.304 154 Y CB 0.437 38.891 38.460 -0.011 0.000 1.209 154 Y HN 0.104 nan 8.280 nan 0.000 0.543 155 R N 0.700 121.423 120.500 0.372 0.000 2.357 155 R HA -0.119 4.221 4.340 0.000 0.000 0.202 155 R C 0.438 176.925 176.300 0.312 0.000 1.047 155 R CA 0.336 56.629 56.100 0.323 0.000 1.034 155 R CB -0.262 30.133 30.300 0.159 0.000 0.875 155 R HN 0.456 nan 8.270 nan 0.000 0.473 156 W N 0.000 121.351 121.300 0.085 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.374 57.345 0.049 0.000 1.226 156 W CB 0.000 29.477 29.460 0.028 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535