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 3kix_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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.054 120.451 120.500 0.008 0.000 2.161 3 R HA 0.084 4.424 4.340 0.000 0.000 0.213 3 R C 1.896 178.201 176.300 0.008 0.000 1.055 3 R CA 0.987 57.093 56.100 0.010 0.000 0.996 3 R CB -0.020 30.285 30.300 0.009 0.000 0.901 3 R HN 0.613 nan 8.270 nan 0.000 0.456 4 R N 0.878 121.381 120.500 0.005 0.000 2.053 4 R HA 0.039 4.379 4.340 0.000 0.000 0.174 4 R C 0.390 176.692 176.300 0.003 0.000 0.971 4 R CA 0.611 56.713 56.100 0.004 0.000 1.242 4 R CB -0.194 30.107 30.300 0.002 0.000 0.679 4 R HN -0.095 nan 8.270 nan 0.000 0.567 5 R N 1.262 121.762 120.500 0.001 0.000 2.531 5 R HA 0.110 4.450 4.340 0.000 0.000 0.273 5 R C 0.296 176.595 176.300 -0.002 0.000 1.070 5 R CA 0.064 56.163 56.100 -0.001 0.000 1.112 5 R CB 0.357 30.656 30.300 -0.002 0.000 1.049 5 R HN 0.207 nan 8.270 nan 0.000 0.508 6 R N 2.379 122.877 120.500 -0.004 0.000 4.980 6 R HA 0.175 4.515 4.340 0.000 0.000 0.190 6 R C -0.289 176.004 176.300 -0.010 0.000 2.095 6 R CA 0.655 56.751 56.100 -0.007 0.000 1.717 6 R CB -0.953 29.341 30.300 -0.009 0.000 1.337 6 R HN 0.789 nan 8.270 nan 0.000 0.820 7 A N 0.771 123.586 122.820 -0.009 0.000 6.319 7 A HA -0.294 4.026 4.320 0.000 0.000 0.281 7 A C -0.263 177.314 177.584 -0.011 0.000 2.002 7 A CA 1.071 53.102 52.037 -0.010 0.000 0.752 7 A CB -0.554 18.438 19.000 -0.014 0.000 1.139 7 A HN 0.650 nan 8.150 nan 0.000 0.391 8 E N -1.570 118.622 120.200 -0.012 0.000 2.216 8 E HA 0.546 4.896 4.350 0.000 0.000 0.260 8 E C -0.659 175.932 176.600 -0.014 0.000 0.880 8 E CA -0.162 56.231 56.400 -0.012 0.000 0.765 8 E CB 1.508 31.202 29.700 -0.010 0.000 1.174 8 E HN 1.111 nan 8.360 nan 0.000 0.417 9 V N 5.834 125.739 119.914 -0.014 0.000 2.357 9 V HA 0.021 4.141 4.120 0.000 0.000 0.239 9 V C 1.053 177.139 176.094 -0.014 0.000 1.168 9 V CA 0.219 62.509 62.300 -0.016 0.000 1.262 9 V CB -1.196 30.618 31.823 -0.015 0.000 1.314 9 V HN 0.573 nan 8.190 nan 0.000 0.486 10 R N 3.149 123.639 120.500 -0.016 0.000 2.587 10 R HA -0.029 4.311 4.340 0.000 0.000 0.268 10 R C 0.132 176.425 176.300 -0.012 0.000 0.978 10 R CA 0.314 56.405 56.100 -0.014 0.000 1.097 10 R CB 0.281 30.570 30.300 -0.018 0.000 0.917 10 R HN 0.662 nan 8.270 nan 0.000 0.414 11 Q N 3.448 123.243 119.800 -0.008 0.000 2.322 11 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 11 Q C -1.346 174.652 176.000 -0.003 0.000 0.985 11 Q CA -0.468 55.332 55.803 -0.004 0.000 0.849 11 Q CB 1.529 30.266 28.738 -0.001 0.000 1.274 11 Q HN 0.635 nan 8.270 nan 0.000 0.449 12 L N 2.699 123.921 121.223 -0.001 0.000 2.343 12 L HA 0.467 4.807 4.340 0.000 0.000 0.275 12 L C -0.213 176.662 176.870 0.009 0.000 1.056 12 L CA -0.573 54.267 54.840 0.001 0.000 0.804 12 L CB 1.603 43.660 42.059 -0.002 0.000 1.203 12 L HN 0.652 nan 8.230 nan 0.000 0.440 13 Q N 4.756 124.563 119.800 0.011 0.000 2.261 13 Q HA 0.330 4.670 4.340 0.000 0.000 0.252 13 Q C -2.270 173.748 176.000 0.031 0.000 0.915 13 Q CA -1.639 54.176 55.803 0.020 0.000 0.915 13 Q CB 1.461 30.210 28.738 0.019 0.000 1.204 13 Q HN 0.350 nan 8.270 nan 0.000 0.421 14 P HA -0.139 nan 4.420 nan 0.000 0.272 14 P C -0.942 176.405 177.300 0.078 0.000 1.225 14 P CA 0.154 63.289 63.100 0.058 0.000 0.800 14 P CB 0.431 32.164 31.700 0.056 0.000 0.894 15 D N -0.141 120.327 120.400 0.114 0.000 2.304 15 D HA 0.084 4.724 4.640 0.000 0.000 0.247 15 D C 0.626 177.031 176.300 0.176 0.000 1.089 15 D CA -0.023 54.080 54.000 0.172 0.000 0.910 15 D CB 0.383 41.336 40.800 0.254 0.000 1.199 15 D HN 0.190 nan 8.370 nan 0.000 0.426 16 L N 2.648 123.996 121.223 0.209 0.000 2.645 16 L HA 0.091 4.431 4.340 0.000 0.000 0.234 16 L C 0.769 177.712 176.870 0.121 0.000 1.165 16 L CA -0.108 54.823 54.840 0.151 0.000 0.944 16 L CB 0.097 42.245 42.059 0.149 0.000 1.149 16 L HN 0.277 nan 8.230 nan 0.000 0.446 17 V N -3.197 116.826 119.914 0.180 0.000 3.071 17 V HA -0.010 4.110 4.120 0.000 0.000 0.244 17 V C 0.582 176.651 176.094 -0.043 0.000 1.644 17 V CA 0.053 62.369 62.300 0.026 0.000 1.090 17 V CB 0.391 32.174 31.823 -0.066 0.000 0.981 17 V HN 0.170 nan 8.190 nan 0.000 0.422 18 Y N 0.797 121.146 120.300 0.083 0.000 2.527 18 Y HA 0.562 5.112 4.550 0.000 0.000 0.247 18 Y C 1.819 177.755 175.900 0.059 0.000 1.138 18 Y CA -0.070 58.070 58.100 0.066 0.000 1.228 18 Y CB 0.586 39.101 38.460 0.091 0.000 1.252 18 Y HN 0.250 nan 8.280 nan 0.000 0.531 19 G N 1.827 110.750 108.800 0.204 0.000 2.412 19 G HA2 -0.292 3.668 3.960 0.000 0.000 0.297 19 G HA3 -0.292 3.668 3.960 0.000 0.000 0.297 19 G C -0.456 174.518 174.900 0.123 0.000 0.965 19 G CA 0.898 46.075 45.100 0.130 0.000 1.134 19 G HN 0.321 nan 8.290 nan 0.000 0.511 20 D N -0.248 120.235 120.400 0.138 0.000 2.408 20 D HA 0.355 4.995 4.640 0.000 0.000 0.243 20 D C 1.424 177.769 176.300 0.075 0.000 1.075 20 D CA -0.174 53.889 54.000 0.105 0.000 0.832 20 D CB 1.661 42.531 40.800 0.116 0.000 1.162 20 D HN 0.385 nan 8.370 nan 0.000 0.515 21 V N 2.992 122.942 119.914 0.060 0.000 3.535 21 V HA 0.063 4.183 4.120 0.000 0.000 0.276 21 V C 1.173 177.294 176.094 0.045 0.000 1.227 21 V CA 0.595 62.921 62.300 0.043 0.000 1.209 21 V CB -0.998 30.845 31.823 0.033 0.000 0.969 21 V HN 0.569 nan 8.190 nan 0.000 0.469 22 L N -1.381 119.879 121.223 0.062 0.000 2.815 22 L HA 0.286 4.626 4.340 0.000 0.000 0.241 22 L C 1.971 178.906 176.870 0.109 0.000 1.047 22 L CA 0.422 55.320 54.840 0.098 0.000 0.939 22 L CB 0.796 42.934 42.059 0.130 0.000 1.490 22 L HN 0.096 nan 8.230 nan 0.000 0.510 23 V N 0.691 120.608 119.914 0.005 0.000 3.078 23 V HA -0.151 3.969 4.120 0.000 0.000 0.265 23 V C 2.461 178.423 176.094 -0.219 0.000 1.122 23 V CA 1.996 64.147 62.300 -0.248 0.000 1.141 23 V CB -0.799 30.895 31.823 -0.214 0.000 0.735 23 V HN 0.705 nan 8.190 nan 0.000 0.498 24 T N -2.135 112.378 114.554 -0.068 0.000 2.925 24 T HA 0.112 4.462 4.350 0.000 0.000 0.245 24 T C 2.092 176.748 174.700 -0.074 0.000 1.025 24 T CA 0.851 62.911 62.100 -0.066 0.000 1.149 24 T CB -0.356 68.507 68.868 -0.008 0.000 0.866 24 T HN 0.352 nan 8.240 nan 0.000 0.437 25 A N 1.634 124.444 122.820 -0.017 0.000 1.915 25 A HA -0.101 4.219 4.320 0.000 0.000 0.220 25 A C 2.072 179.644 177.584 -0.021 0.000 1.198 25 A CA 2.103 54.133 52.037 -0.011 0.000 0.647 25 A CB -1.435 17.580 19.000 0.025 0.000 0.825 25 A HN 0.509 nan 8.150 nan 0.000 0.456 26 F N 0.755 120.637 119.950 -0.114 0.000 2.126 26 F HA -0.183 4.344 4.527 0.000 0.000 0.299 26 F C 2.003 177.660 175.800 -0.238 0.000 1.096 26 F CA 1.693 59.614 58.000 -0.131 0.000 1.255 26 F CB -0.325 38.675 39.000 0.001 0.000 0.997 26 F HN 0.227 nan 8.300 nan 0.000 0.479 27 I N 0.457 120.784 120.570 -0.405 0.000 2.194 27 I HA -0.401 3.769 4.170 0.000 0.000 0.246 27 I C 2.152 178.062 176.117 -0.346 0.000 1.093 27 I CA 1.394 62.426 61.300 -0.446 0.000 1.355 27 I CB -0.831 36.991 38.000 -0.297 0.000 1.046 27 I HN 0.229 nan 8.210 nan 0.000 0.413 28 N N 1.483 120.037 118.700 -0.242 0.000 2.036 28 N HA -0.193 4.547 4.740 0.000 0.000 0.195 28 N C 1.703 177.087 175.510 -0.210 0.000 1.037 28 N CA 1.358 54.301 53.050 -0.178 0.000 0.855 28 N CB -0.453 37.961 38.487 -0.121 0.000 1.033 28 N HN 0.328 nan 8.380 nan 0.000 0.423 29 K N 1.031 121.274 120.400 -0.262 0.000 2.286 29 K HA -0.066 4.254 4.320 0.000 0.000 0.203 29 K C 1.877 178.312 176.600 -0.275 0.000 1.045 29 K CA 0.571 56.709 56.287 -0.249 0.000 0.935 29 K CB -0.365 31.976 32.500 -0.265 0.000 0.737 29 K HN 0.333 nan 8.250 nan 0.000 0.460 30 I N 0.367 120.714 120.570 -0.371 0.000 2.500 30 I HA -0.024 4.146 4.170 0.000 0.000 0.252 30 I C 1.474 177.488 176.117 -0.171 0.000 1.142 30 I CA 0.160 61.285 61.300 -0.292 0.000 1.451 30 I CB -0.981 36.815 38.000 -0.340 0.000 1.093 30 I HN 0.161 nan 8.210 nan 0.000 0.430 31 M N 3.745 123.250 119.600 -0.159 0.000 2.685 31 M HA -0.031 4.449 4.480 0.000 0.000 0.344 31 M C -0.135 176.119 176.300 -0.076 0.000 1.754 31 M CA 0.606 55.844 55.300 -0.103 0.000 1.263 31 M CB -0.155 32.388 32.600 -0.094 0.000 2.042 31 M HN 0.075 nan 8.290 nan 0.000 0.459 32 R N 5.229 125.694 120.500 -0.059 0.000 2.207 32 R HA 0.176 4.516 4.340 0.000 0.000 0.334 32 R C -0.319 175.962 176.300 -0.032 0.000 1.013 32 R CA -0.294 55.780 56.100 -0.043 0.000 0.858 32 R CB 0.612 30.891 30.300 -0.036 0.000 1.094 32 R HN 0.787 nan 8.270 nan 0.000 0.457 33 D N 1.914 122.297 120.400 -0.029 0.000 3.091 33 D HA -0.157 4.483 4.640 0.000 0.000 0.216 33 D C 0.831 177.118 176.300 -0.022 0.000 1.129 33 D CA 1.310 55.297 54.000 -0.022 0.000 0.913 33 D CB -1.031 39.759 40.800 -0.017 0.000 1.101 33 D HN 1.013 nan 8.370 nan 0.000 0.426 34 G N 0.359 109.142 108.800 -0.028 0.000 2.179 34 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 34 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 34 G C 0.395 175.281 174.900 -0.023 0.000 0.977 34 G CA 0.611 45.696 45.100 -0.026 0.000 0.641 34 G HN 0.438 nan 8.290 nan 0.000 0.533 35 K N 0.916 121.302 120.400 -0.023 0.000 2.686 35 K HA 0.200 4.520 4.320 0.000 0.000 0.244 35 K C 1.600 178.187 176.600 -0.022 0.000 1.262 35 K CA 0.321 56.598 56.287 -0.018 0.000 1.199 35 K CB 0.234 32.725 32.500 -0.015 0.000 1.428 35 K HN 0.411 nan 8.250 nan 0.000 0.247 36 K N 1.284 121.670 120.400 -0.024 0.000 2.442 36 K HA -0.237 4.083 4.320 0.000 0.000 0.200 36 K C 1.472 178.064 176.600 -0.013 0.000 1.045 36 K CA 1.018 57.288 56.287 -0.029 0.000 0.937 36 K CB 0.068 32.554 32.500 -0.024 0.000 0.757 36 K HN 0.306 nan 8.250 nan 0.000 0.474 37 N N 1.135 119.836 118.700 0.001 0.000 2.083 37 N HA -0.160 4.580 4.740 0.000 0.000 0.190 37 N C 1.752 177.274 175.510 0.019 0.000 1.047 37 N CA 0.994 54.056 53.050 0.020 0.000 0.845 37 N CB -0.288 38.212 38.487 0.022 0.000 1.025 37 N HN 0.198 nan 8.380 nan 0.000 0.428 38 L N 1.534 122.763 121.223 0.009 0.000 2.351 38 L HA -0.069 4.271 4.340 0.000 0.000 0.220 38 L C 1.928 178.796 176.870 -0.003 0.000 1.127 38 L CA 1.345 56.190 54.840 0.009 0.000 0.786 38 L CB -0.960 41.099 42.059 0.000 0.000 0.914 38 L HN 0.242 nan 8.230 nan 0.000 0.443 39 A N -0.239 122.567 122.820 -0.023 0.000 1.881 39 A HA -0.013 4.307 4.320 0.000 0.000 0.208 39 A C 2.426 179.980 177.584 -0.050 0.000 1.264 39 A CA 1.744 53.745 52.037 -0.059 0.000 0.629 39 A CB -1.567 17.382 19.000 -0.085 0.000 0.906 39 A HN 0.502 nan 8.150 nan 0.000 0.476 40 A N -0.474 122.301 122.820 -0.074 0.000 2.023 40 A HA -0.316 4.004 4.320 0.000 0.000 0.223 40 A C 2.194 179.702 177.584 -0.127 0.000 1.180 40 A CA 2.624 54.563 52.037 -0.163 0.000 0.659 40 A CB -0.751 18.169 19.000 -0.133 0.000 0.817 40 A HN 0.683 nan 8.150 nan 0.000 0.466 41 R N -0.176 120.346 120.500 0.038 0.000 2.113 41 R HA -0.159 4.181 4.340 0.000 0.000 0.231 41 R C 1.999 178.354 176.300 0.092 0.000 1.129 41 R CA 2.287 58.453 56.100 0.111 0.000 0.915 41 R CB -0.559 29.789 30.300 0.081 0.000 0.837 41 R HN 0.508 nan 8.270 nan 0.000 0.430 42 I N 0.592 121.202 120.570 0.066 0.000 2.315 42 I HA -0.299 3.871 4.170 0.000 0.000 0.251 42 I C 2.323 178.521 176.117 0.136 0.000 1.125 42 I CA 1.203 62.550 61.300 0.078 0.000 1.392 42 I CB -0.452 37.579 38.000 0.052 0.000 1.065 42 I HN 0.295 nan 8.210 nan 0.000 0.424 43 F N 1.526 121.435 119.950 -0.070 0.000 2.051 43 F HA -0.248 4.279 4.527 0.000 0.000 0.296 43 F C 2.413 178.196 175.800 -0.029 0.000 1.122 43 F CA 1.389 59.344 58.000 -0.074 0.000 1.201 43 F CB -1.153 37.691 39.000 -0.260 0.000 0.978 43 F HN 0.001 nan 8.300 nan 0.000 0.472 44 Y N 0.773 120.927 120.300 -0.244 0.000 2.097 44 Y HA -0.300 4.250 4.550 0.000 0.000 0.282 44 Y C 2.475 178.263 175.900 -0.187 0.000 1.152 44 Y CA 0.864 58.752 58.100 -0.353 0.000 1.136 44 Y CB -0.654 37.727 38.460 -0.132 0.000 0.975 44 Y HN 0.072 nan 8.280 nan 0.000 0.498 45 D N 0.120 120.578 120.400 0.097 0.000 2.203 45 D HA -0.247 4.393 4.640 0.000 0.000 0.199 45 D C 2.050 178.369 176.300 0.031 0.000 0.997 45 D CA 1.466 55.502 54.000 0.059 0.000 0.863 45 D CB -0.476 40.361 40.800 0.060 0.000 0.928 45 D HN 0.424 nan 8.370 nan 0.000 0.458 46 A N 0.011 122.843 122.820 0.020 0.000 1.930 46 A HA -0.098 4.222 4.320 0.000 0.000 0.215 46 A C 2.440 180.024 177.584 -0.000 0.000 1.176 46 A CA 0.915 52.972 52.037 0.033 0.000 0.632 46 A CB -0.664 18.396 19.000 0.101 0.000 0.819 46 A HN 0.372 nan 8.150 nan 0.000 0.445 47 C N 0.014 119.254 119.300 -0.100 0.000 2.429 47 C HA -0.091 4.369 4.460 0.000 0.000 0.277 47 C C 2.597 177.579 174.990 -0.013 0.000 1.262 47 C CA 1.225 60.182 59.018 -0.101 0.000 1.733 47 C CB -1.112 26.506 27.740 -0.204 0.000 2.010 47 C HN 0.605 nan 8.230 nan 0.000 0.483 48 K N 0.639 121.037 120.400 -0.005 0.000 2.147 48 K HA -0.052 4.268 4.320 0.000 0.000 0.205 48 K C 1.668 178.283 176.600 0.025 0.000 1.049 48 K CA 0.993 57.285 56.287 0.010 0.000 0.936 48 K CB -0.149 32.356 32.500 0.009 0.000 0.722 48 K HN 0.380 nan 8.250 nan 0.000 0.446 49 I N 1.259 121.851 120.570 0.035 0.000 2.761 49 I HA -0.149 4.021 4.170 0.000 0.000 0.261 49 I C 2.040 178.198 176.117 0.069 0.000 1.198 49 I CA 0.782 62.117 61.300 0.059 0.000 1.482 49 I CB -0.627 37.418 38.000 0.076 0.000 1.100 49 I HN 0.132 nan 8.210 nan 0.000 0.445 50 I N 0.667 121.273 120.570 0.059 0.000 2.226 50 I HA -0.255 3.915 4.170 0.000 0.000 0.245 50 I C 2.525 178.671 176.117 0.049 0.000 1.100 50 I CA 1.233 62.570 61.300 0.063 0.000 1.374 50 I CB -0.855 37.179 38.000 0.057 0.000 1.057 50 I HN 0.299 nan 8.210 nan 0.000 0.413 51 Q N 0.501 120.324 119.800 0.039 0.000 2.030 51 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 51 Q C 2.054 178.070 176.000 0.028 0.000 0.986 51 Q CA 1.287 57.108 55.803 0.030 0.000 0.843 51 Q CB -0.568 28.183 28.738 0.021 0.000 0.904 51 Q HN 0.452 nan 8.270 nan 0.000 0.420 52 E N 0.961 121.180 120.200 0.032 0.000 2.114 52 E HA -0.173 4.177 4.350 0.000 0.000 0.199 52 E C 0.746 177.362 176.600 0.027 0.000 1.008 52 E CA 1.293 57.711 56.400 0.030 0.000 0.810 52 E CB 0.022 29.745 29.700 0.039 0.000 0.739 52 E HN 0.337 nan 8.360 nan 0.000 0.456 53 K N -0.422 119.997 120.400 0.032 0.000 2.726 53 K HA 0.167 4.487 4.320 0.000 0.000 0.209 53 K C -0.427 176.184 176.600 0.018 0.000 1.082 53 K CA -0.025 56.273 56.287 0.019 0.000 1.081 53 K CB 1.169 33.675 32.500 0.010 0.000 0.830 53 K HN -0.137 nan 8.250 nan 0.000 0.470 54 T N -1.817 112.751 114.554 0.022 0.000 3.714 54 T HA 0.079 4.429 4.350 0.000 0.000 0.443 54 T C 0.295 175.009 174.700 0.024 0.000 1.427 54 T CA -0.440 61.674 62.100 0.022 0.000 1.098 54 T CB 0.773 69.657 68.868 0.027 0.000 1.430 54 T HN 0.244 nan 8.240 nan 0.000 0.447 55 G N 2.893 111.705 108.800 0.020 0.000 2.776 55 G HA2 0.071 4.031 3.960 0.000 0.000 0.209 55 G HA3 0.071 4.031 3.960 0.000 0.000 0.209 55 G C 0.556 175.472 174.900 0.026 0.000 1.145 55 G CA 0.214 45.326 45.100 0.020 0.000 0.791 55 G HN 0.674 nan 8.290 nan 0.000 0.530 56 Q N 1.010 120.829 119.800 0.032 0.000 2.364 56 Q HA 0.113 4.453 4.340 0.000 0.000 0.267 56 Q C -0.195 175.837 176.000 0.052 0.000 0.999 56 Q CA 0.285 56.113 55.803 0.041 0.000 0.886 56 Q CB 0.957 29.721 28.738 0.044 0.000 1.243 56 Q HN 0.486 nan 8.270 nan 0.000 0.415 57 E N 4.308 124.545 120.200 0.063 0.000 2.257 57 E HA 0.028 4.378 4.350 0.000 0.000 0.278 57 E C -1.379 175.287 176.600 0.109 0.000 1.049 57 E CA -1.631 54.820 56.400 0.085 0.000 0.876 57 E CB 0.591 30.346 29.700 0.091 0.000 1.035 57 E HN 0.332 nan 8.360 nan 0.000 0.419 58 P HA -0.226 nan 4.420 nan 0.000 0.218 58 P C 0.942 178.306 177.300 0.107 0.000 1.147 58 P CA 0.978 64.132 63.100 0.091 0.000 0.827 58 P CB 0.277 31.999 31.700 0.036 0.000 0.778 59 L N -1.713 119.604 121.223 0.157 0.000 2.645 59 L HA 0.169 4.509 4.340 0.000 0.000 0.235 59 L C 1.824 178.796 176.870 0.170 0.000 1.150 59 L CA 1.310 56.243 54.840 0.156 0.000 0.911 59 L CB -0.872 41.359 42.059 0.287 0.000 1.077 59 L HN -0.260 nan 8.230 nan 0.000 0.438 60 K N -2.498 117.986 120.400 0.140 0.000 2.399 60 K HA 0.219 4.539 4.320 0.000 0.000 0.196 60 K C 1.606 178.262 176.600 0.092 0.000 1.117 60 K CA 0.594 56.944 56.287 0.105 0.000 0.965 60 K CB 0.330 32.879 32.500 0.081 0.000 0.983 60 K HN 0.099 nan 8.250 nan 0.000 0.531 61 V N 0.660 120.639 119.914 0.109 0.000 2.488 61 V HA -0.077 4.043 4.120 0.000 0.000 0.246 61 V C 1.792 177.940 176.094 0.089 0.000 1.046 61 V CA 1.354 63.706 62.300 0.087 0.000 1.053 61 V CB -0.444 31.437 31.823 0.096 0.000 0.679 61 V HN 0.178 nan 8.190 nan 0.000 0.458 62 F N 1.317 121.247 119.950 -0.032 0.000 2.128 62 F HA -0.081 4.446 4.527 0.000 0.000 0.295 62 F C 2.405 178.168 175.800 -0.062 0.000 1.100 62 F CA 1.877 59.830 58.000 -0.080 0.000 1.260 62 F CB -0.130 38.823 39.000 -0.079 0.000 1.009 62 F HN -0.020 nan 8.300 nan 0.000 0.476 63 K N 0.152 120.654 120.400 0.171 0.000 2.218 63 K HA -0.253 4.067 4.320 0.000 0.000 0.205 63 K C 1.941 178.538 176.600 -0.005 0.000 1.046 63 K CA 1.661 58.000 56.287 0.086 0.000 0.933 63 K CB -0.182 32.377 32.500 0.098 0.000 0.728 63 K HN 0.329 nan 8.250 nan 0.000 0.454 64 Q N -1.157 118.629 119.800 -0.024 0.000 2.252 64 Q HA 0.287 4.627 4.340 0.000 0.000 0.195 64 Q C 1.838 177.777 176.000 -0.102 0.000 0.974 64 Q CA 1.421 57.198 55.803 -0.044 0.000 0.846 64 Q CB -0.516 28.214 28.738 -0.014 0.000 0.943 64 Q HN 0.178 nan 8.270 nan 0.000 0.516 65 A N 0.155 122.894 122.820 -0.135 0.000 1.984 65 A HA -0.296 4.024 4.320 0.000 0.000 0.224 65 A C 2.207 179.654 177.584 -0.229 0.000 1.256 65 A CA 2.399 54.324 52.037 -0.187 0.000 0.679 65 A CB -1.357 17.480 19.000 -0.271 0.000 0.829 65 A HN 0.299 nan 8.150 nan 0.000 0.483 66 V N -0.659 119.057 119.914 -0.331 0.000 2.255 66 V HA -0.201 3.919 4.120 0.000 0.000 0.243 66 V C 2.514 178.527 176.094 -0.135 0.000 1.038 66 V CA 2.317 64.451 62.300 -0.277 0.000 1.008 66 V CB -0.758 30.863 31.823 -0.337 0.000 0.645 66 V HN 0.706 nan 8.190 nan 0.000 0.449 67 E N 0.831 120.968 120.200 -0.105 0.000 2.233 67 E HA -0.230 4.120 4.350 0.000 0.000 0.199 67 E C 1.886 178.468 176.600 -0.031 0.000 1.004 67 E CA 1.649 58.017 56.400 -0.053 0.000 0.819 67 E CB -0.288 29.390 29.700 -0.036 0.000 0.738 67 E HN 0.609 nan 8.360 nan 0.000 0.478 68 N N -0.742 117.937 118.700 -0.035 0.000 2.173 68 N HA -0.073 4.667 4.740 0.000 0.000 0.184 68 N C 1.598 177.118 175.510 0.017 0.000 1.025 68 N CA 1.353 54.397 53.050 -0.011 0.000 0.852 68 N CB -0.216 38.261 38.487 -0.017 0.000 0.998 68 N HN 0.096 nan 8.380 nan 0.000 0.427 69 V N 1.575 121.502 119.914 0.022 0.000 3.444 69 V HA -0.060 4.060 4.120 0.000 0.000 0.271 69 V C 0.739 176.924 176.094 0.153 0.000 1.188 69 V CA 0.691 63.055 62.300 0.107 0.000 1.168 69 V CB -0.711 31.184 31.823 0.120 0.000 0.810 69 V HN 0.170 nan 8.190 nan 0.000 0.500 70 K N 2.958 123.394 120.400 0.060 0.000 2.363 70 K HA 0.166 4.486 4.320 0.000 0.000 0.289 70 K C -2.347 174.308 176.600 0.091 0.000 1.063 70 K CA -1.359 54.953 56.287 0.041 0.000 0.967 70 K CB 0.601 33.096 32.500 -0.008 0.000 0.987 70 K HN 0.226 nan 8.250 nan 0.000 0.473 71 P HA 0.076 nan 4.420 nan 0.000 0.282 71 P C -0.060 177.291 177.300 0.084 0.000 1.274 71 P CA -0.207 62.995 63.100 0.169 0.000 0.770 71 P CB 1.504 33.401 31.700 0.330 0.000 0.867 72 R N 4.564 125.101 120.500 0.061 0.000 2.082 72 R HA -0.006 4.334 4.340 0.000 0.000 0.234 72 R C 0.759 177.080 176.300 0.035 0.000 1.136 72 R CA 1.848 57.969 56.100 0.036 0.000 0.935 72 R CB -0.204 30.113 30.300 0.029 0.000 0.842 72 R HN 0.504 nan 8.270 nan 0.000 0.430 73 M N -0.529 119.099 119.600 0.048 0.000 2.550 73 M HA 0.302 4.782 4.480 0.000 0.000 0.292 73 M C -1.135 175.206 176.300 0.068 0.000 1.221 73 M CA -0.838 54.490 55.300 0.046 0.000 0.873 73 M CB 2.965 35.588 32.600 0.038 0.000 1.727 73 M HN 0.218 nan 8.290 nan 0.000 0.459 74 E N 0.277 120.517 120.200 0.067 0.000 2.446 74 E HA 0.750 5.100 4.350 0.000 0.000 0.269 74 E C -1.375 175.273 176.600 0.080 0.000 0.977 74 E CA -1.098 55.354 56.400 0.086 0.000 0.854 74 E CB 1.703 31.470 29.700 0.112 0.000 1.545 74 E HN 0.443 nan 8.360 nan 0.000 0.448 75 V N -0.921 119.048 119.914 0.092 0.000 2.394 75 V HA 0.627 4.747 4.120 0.000 0.000 0.282 75 V C -0.335 175.826 176.094 0.111 0.000 1.031 75 V CA -0.849 61.514 62.300 0.105 0.000 0.881 75 V CB 0.889 32.773 31.823 0.102 0.000 0.982 75 V HN 0.610 nan 8.190 nan 0.000 0.451 76 R N 3.231 123.817 120.500 0.143 0.000 2.443 76 R HA 0.376 4.716 4.340 0.000 0.000 0.287 76 R C 0.062 176.523 176.300 0.269 0.000 1.425 76 R CA -0.235 55.971 56.100 0.177 0.000 1.300 76 R CB 1.745 32.121 30.300 0.127 0.000 1.129 76 R HN 0.988 nan 8.270 nan 0.000 0.577 77 S N 2.109 117.921 115.700 0.186 0.000 2.552 77 S HA 0.143 4.613 4.470 0.000 0.000 0.289 77 S C 0.370 175.046 174.600 0.126 0.000 1.304 77 S CA -0.232 58.054 58.200 0.143 0.000 1.063 77 S CB 1.727 64.977 63.200 0.082 0.000 0.848 77 S HN 0.622 nan 8.310 nan 0.000 0.499 78 R N 1.063 121.573 120.500 0.018 0.000 2.962 78 R HA 0.620 4.960 4.340 0.000 0.000 0.256 78 R C -1.024 175.151 176.300 -0.207 0.000 1.199 78 R CA -1.065 54.933 56.100 -0.170 0.000 1.012 78 R CB 1.495 31.516 30.300 -0.465 0.000 1.289 78 R HN 0.828 nan 8.270 nan 0.000 0.462 79 R N -0.041 120.276 120.500 -0.305 0.000 2.799 79 R HA 0.429 4.769 4.340 0.000 0.000 0.270 79 R C -0.674 175.405 176.300 -0.367 0.000 1.010 79 R CA -0.502 55.410 56.100 -0.313 0.000 0.916 79 R CB 2.196 32.349 30.300 -0.245 0.000 1.228 79 R HN 0.392 nan 8.270 nan 0.000 0.469 80 V N -0.281 119.406 119.914 -0.379 0.000 3.473 80 V HA 0.377 4.497 4.120 0.000 0.000 0.253 80 V C 0.541 176.490 176.094 -0.241 0.000 1.340 80 V CA 0.575 62.675 62.300 -0.334 0.000 1.103 80 V CB 1.428 33.040 31.823 -0.350 0.000 0.881 80 V HN 0.946 nan 8.190 nan 0.000 0.451 81 G N -0.830 107.826 108.800 -0.241 0.000 4.003 81 G HA2 0.496 4.456 3.960 0.000 0.000 0.234 81 G HA3 0.496 4.456 3.960 0.000 0.000 0.234 81 G C 0.439 175.241 174.900 -0.163 0.000 3.841 81 G CA 0.302 45.299 45.100 -0.172 0.000 0.584 81 G HN 0.877 nan 8.290 nan 0.000 0.240 82 G N -0.691 108.003 108.800 -0.177 0.000 2.699 82 G HA2 0.385 4.345 3.960 0.000 0.000 0.198 82 G HA3 0.385 4.345 3.960 0.000 0.000 0.198 82 G C 0.515 175.310 174.900 -0.176 0.000 1.033 82 G CA 0.916 45.927 45.100 -0.148 0.000 0.728 82 G HN 2.008 nan 8.290 nan 0.000 0.484 83 A N 0.387 123.041 122.820 -0.277 0.000 2.304 83 A HA 0.727 5.047 4.320 0.000 0.000 0.314 83 A C -0.498 176.842 177.584 -0.406 0.000 1.187 83 A CA -0.450 51.397 52.037 -0.317 0.000 0.810 83 A CB 0.602 19.375 19.000 -0.377 0.000 1.183 83 A HN 0.296 nan 8.150 nan 0.000 0.487 84 N N 2.056 120.620 118.700 -0.227 0.000 2.466 84 N HA 0.156 4.896 4.740 0.000 0.000 0.263 84 N C -1.080 174.385 175.510 -0.076 0.000 1.178 84 N CA 0.405 53.355 53.050 -0.167 0.000 0.983 84 N CB -0.296 38.138 38.487 -0.089 0.000 1.331 84 N HN 0.669 nan 8.380 nan 0.000 0.500 85 Y N 1.545 121.727 120.300 -0.198 0.000 2.587 85 Y HA -0.060 4.490 4.550 -0.000 0.000 0.344 85 Y C 0.952 176.759 175.900 -0.154 0.000 1.061 85 Y CA -1.001 56.924 58.100 -0.292 0.000 1.370 85 Y CB 0.277 38.568 38.460 -0.283 0.000 1.163 85 Y HN 0.383 nan 8.280 nan 0.000 0.527 86 Q N 2.683 122.506 119.800 0.039 0.000 2.324 86 Q HA 0.325 4.665 4.340 0.000 0.000 0.257 86 Q C -0.814 175.278 176.000 0.153 0.000 1.080 86 Q CA -0.550 55.312 55.803 0.098 0.000 0.907 86 Q CB 0.449 29.240 28.738 0.088 0.000 1.274 86 Q HN 0.357 nan 8.270 nan 0.000 0.434 87 V N 4.224 124.270 119.914 0.219 0.000 2.732 87 V HA 0.445 4.565 4.120 0.000 0.000 0.297 87 V C -1.820 174.401 176.094 0.212 0.000 1.060 87 V CA -1.643 60.815 62.300 0.264 0.000 1.038 87 V CB 0.855 32.901 31.823 0.372 0.000 1.003 87 V HN 0.814 nan 8.190 nan 0.000 0.481 88 P HA 0.735 nan 4.420 nan 0.000 0.295 88 P C -1.203 176.158 177.300 0.101 0.000 1.319 88 P CA -0.762 62.412 63.100 0.122 0.000 0.940 88 P CB 2.296 34.059 31.700 0.105 0.000 1.192 89 M N -1.986 117.651 119.600 0.062 0.000 3.122 89 M HA 0.349 4.829 4.480 0.000 0.000 0.267 89 M C -1.336 174.968 176.300 0.007 0.000 0.971 89 M CA -0.906 54.414 55.300 0.033 0.000 0.788 89 M CB 1.103 33.713 32.600 0.018 0.000 1.611 89 M HN 0.058 nan 8.290 nan 0.000 0.560 90 E N 1.382 121.581 120.200 -0.003 0.000 2.653 90 E HA 0.221 4.571 4.350 0.000 0.000 0.264 90 E C -0.810 175.771 176.600 -0.030 0.000 0.949 90 E CA 0.168 56.561 56.400 -0.012 0.000 0.953 90 E CB 0.650 30.340 29.700 -0.017 0.000 0.925 90 E HN 0.353 nan 8.360 nan 0.000 0.475 91 V N 3.066 122.967 119.914 -0.022 0.000 2.481 91 V HA 0.067 4.187 4.120 0.000 0.000 0.286 91 V C 0.476 176.541 176.094 -0.048 0.000 1.042 91 V CA -0.534 61.745 62.300 -0.036 0.000 0.928 91 V CB 1.693 33.505 31.823 -0.019 0.000 0.986 91 V HN 0.664 nan 8.190 nan 0.000 0.462 92 S N 6.572 122.233 115.700 -0.064 0.000 2.552 92 S HA 0.110 4.580 4.470 0.000 0.000 0.289 92 S C -0.686 173.880 174.600 -0.057 0.000 1.304 92 S CA -0.752 57.410 58.200 -0.063 0.000 1.063 92 S CB 0.815 63.971 63.200 -0.073 0.000 0.848 92 S HN 0.718 nan 8.310 nan 0.000 0.499 93 P HA -0.208 nan 4.420 nan 0.000 0.214 93 P C 1.247 178.514 177.300 -0.054 0.000 1.163 93 P CA 1.434 64.508 63.100 -0.044 0.000 0.889 93 P CB 0.018 31.698 31.700 -0.033 0.000 0.790 94 R N -0.364 120.104 120.500 -0.053 0.000 2.094 94 R HA -0.165 4.175 4.340 0.000 0.000 0.239 94 R C 2.834 179.086 176.300 -0.080 0.000 1.137 94 R CA 1.943 58.008 56.100 -0.058 0.000 0.943 94 R CB -0.672 29.597 30.300 -0.052 0.000 0.850 94 R HN 0.149 nan 8.270 nan 0.000 0.433 95 R N 0.998 121.445 120.500 -0.088 0.000 2.081 95 R HA -0.163 4.177 4.340 0.000 0.000 0.235 95 R C 2.242 178.453 176.300 -0.149 0.000 1.131 95 R CA 1.608 57.639 56.100 -0.116 0.000 0.960 95 R CB -0.054 30.184 30.300 -0.103 0.000 0.856 95 R HN 0.332 nan 8.270 nan 0.000 0.436 96 Q N -0.023 119.707 119.800 -0.117 0.000 2.173 96 Q HA -0.294 4.046 4.340 0.000 0.000 0.208 96 Q C 2.091 177.999 176.000 -0.153 0.000 0.989 96 Q CA 2.050 57.781 55.803 -0.120 0.000 0.872 96 Q CB -0.085 28.611 28.738 -0.069 0.000 0.909 96 Q HN 0.546 nan 8.270 nan 0.000 0.420 97 Q N -0.135 119.587 119.800 -0.129 0.000 2.033 97 Q HA -0.114 4.226 4.340 0.000 0.000 0.196 97 Q C 2.185 178.084 176.000 -0.169 0.000 0.970 97 Q CA 1.338 57.066 55.803 -0.125 0.000 0.828 97 Q CB 0.184 28.875 28.738 -0.079 0.000 0.895 97 Q HN 0.251 nan 8.270 nan 0.000 0.440 98 S N 1.428 117.025 115.700 -0.171 0.000 2.377 98 S HA -0.252 4.218 4.470 0.000 0.000 0.224 98 S C 1.950 176.352 174.600 -0.330 0.000 1.042 98 S CA 1.676 59.759 58.200 -0.196 0.000 1.086 98 S CB -0.770 62.326 63.200 -0.173 0.000 0.995 98 S HN 0.325 nan 8.310 nan 0.000 0.428 99 L N 1.578 122.506 121.223 -0.493 0.000 1.941 99 L HA -0.275 4.065 4.340 0.000 0.000 0.224 99 L C 2.892 179.156 176.870 -1.010 0.000 1.081 99 L CA 1.515 55.744 54.840 -1.019 0.000 0.784 99 L CB -1.240 40.074 42.059 -1.243 0.000 0.894 99 L HN 0.394 nan 8.230 nan 0.000 0.436 100 A N 0.285 122.719 122.820 -0.643 0.000 1.883 100 A HA -0.310 4.010 4.320 0.000 0.000 0.222 100 A C 2.234 179.742 177.584 -0.127 0.000 1.339 100 A CA 2.619 54.522 52.037 -0.223 0.000 0.692 100 A CB -1.302 17.616 19.000 -0.137 0.000 0.845 100 A HN 0.405 nan 8.150 nan 0.000 0.467 101 L N -1.553 119.592 121.223 -0.130 0.000 1.976 101 L HA -0.318 4.022 4.340 0.000 0.000 0.223 101 L C 2.862 179.768 176.870 0.060 0.000 1.081 101 L CA 2.398 57.244 54.840 0.009 0.000 0.784 101 L CB -0.594 41.478 42.059 0.022 0.000 0.896 101 L HN 0.499 nan 8.230 nan 0.000 0.438 102 R N -0.804 119.649 120.500 -0.078 0.000 2.097 102 R HA -0.236 4.104 4.340 0.000 0.000 0.236 102 R C 2.270 178.633 176.300 0.104 0.000 1.135 102 R CA 2.324 58.395 56.100 -0.049 0.000 0.934 102 R CB -0.394 29.812 30.300 -0.157 0.000 0.846 102 R HN 0.357 nan 8.270 nan 0.000 0.431 103 W N 0.773 122.084 121.300 0.020 0.000 2.304 103 W HA -0.249 4.411 4.660 -0.000 0.000 0.315 103 W C 2.062 178.602 176.519 0.035 0.000 1.233 103 W CA 0.625 57.980 57.345 0.017 0.000 1.261 103 W CB -1.087 28.375 29.460 0.003 0.000 1.150 103 W HN 0.216 nan 8.180 nan 0.000 0.494 104 L N -0.227 121.168 121.223 0.286 0.000 1.997 104 L HA -0.248 4.092 4.340 0.000 0.000 0.216 104 L C 2.246 179.259 176.870 0.238 0.000 1.074 104 L CA 1.916 56.886 54.840 0.217 0.000 0.763 104 L CB -1.830 40.334 42.059 0.176 0.000 0.890 104 L HN -0.090 nan 8.230 nan 0.000 0.434 105 V N -0.344 119.719 119.914 0.248 0.000 2.237 105 V HA -0.323 3.797 4.120 0.000 0.000 0.245 105 V C 2.542 178.696 176.094 0.100 0.000 1.046 105 V CA 1.735 64.121 62.300 0.142 0.000 1.007 105 V CB -0.873 30.947 31.823 -0.004 0.000 0.638 105 V HN 0.464 nan 8.190 nan 0.000 0.445 106 Q N 0.509 120.374 119.800 0.107 0.000 1.985 106 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 106 Q C 2.454 178.503 176.000 0.081 0.000 0.996 106 Q CA 2.167 58.024 55.803 0.091 0.000 0.851 106 Q CB -0.699 28.115 28.738 0.126 0.000 0.921 106 Q HN 0.640 nan 8.270 nan 0.000 0.418 107 A N 1.285 124.164 122.820 0.099 0.000 1.903 107 A HA -0.278 4.042 4.320 0.000 0.000 0.219 107 A C 2.339 179.964 177.584 0.068 0.000 1.191 107 A CA 2.114 54.192 52.037 0.069 0.000 0.638 107 A CB -1.293 17.750 19.000 0.072 0.000 0.823 107 A HN 0.463 nan 8.150 nan 0.000 0.451 108 A N 0.381 123.256 122.820 0.092 0.000 1.852 108 A HA -0.302 4.018 4.320 0.000 0.000 0.217 108 A C 1.918 179.537 177.584 0.058 0.000 1.215 108 A CA 1.955 54.045 52.037 0.088 0.000 0.641 108 A CB -1.028 18.047 19.000 0.125 0.000 0.838 108 A HN 0.640 nan 8.150 nan 0.000 0.450 109 N N -0.226 118.504 118.700 0.050 0.000 2.247 109 N HA -0.213 4.527 4.740 0.000 0.000 0.189 109 N C 1.847 177.373 175.510 0.028 0.000 1.009 109 N CA 1.660 54.728 53.050 0.031 0.000 0.872 109 N CB -0.330 38.171 38.487 0.023 0.000 0.980 109 N HN 0.698 nan 8.380 nan 0.000 0.436 110 Q N 0.484 120.304 119.800 0.033 0.000 2.172 110 Q HA 0.016 4.356 4.340 0.000 0.000 0.200 110 Q C 0.627 176.643 176.000 0.026 0.000 0.964 110 Q CA 0.506 56.325 55.803 0.026 0.000 0.855 110 Q CB 0.128 28.880 28.738 0.023 0.000 0.918 110 Q HN 0.348 nan 8.270 nan 0.000 0.444 111 R N 1.241 121.761 120.500 0.034 0.000 2.973 111 R HA -0.079 4.261 4.340 0.000 0.000 0.277 111 R C -1.553 174.766 176.300 0.032 0.000 1.000 111 R CA -0.179 55.944 56.100 0.038 0.000 1.175 111 R CB -0.251 30.079 30.300 0.051 0.000 1.113 111 R HN 0.116 nan 8.270 nan 0.000 0.495 112 P HA 0.057 nan 4.420 nan 0.000 0.267 112 P C -0.828 176.491 177.300 0.032 0.000 1.289 112 P CA 0.276 63.395 63.100 0.033 0.000 0.866 112 P CB 0.488 32.209 31.700 0.035 0.000 1.309 113 E N 1.502 121.722 120.200 0.033 0.000 2.493 113 E HA -0.033 4.317 4.350 0.000 0.000 0.255 113 E C 1.503 178.106 176.600 0.006 0.000 0.999 113 E CA 0.208 56.619 56.400 0.017 0.000 0.934 113 E CB 0.467 30.146 29.700 -0.036 0.000 0.940 113 E HN 0.154 nan 8.360 nan 0.000 0.473 114 R N 2.973 123.480 120.500 0.013 0.000 2.103 114 R HA -0.109 4.231 4.340 0.000 0.000 0.234 114 R C 1.081 177.383 176.300 0.002 0.000 1.132 114 R CA 1.246 57.352 56.100 0.010 0.000 0.925 114 R CB -0.435 29.875 30.300 0.015 0.000 0.842 114 R HN 0.438 nan 8.270 nan 0.000 0.430 115 R N -0.391 120.107 120.500 -0.003 0.000 2.840 115 R HA 0.168 4.508 4.340 0.000 0.000 0.282 115 R C 1.489 177.780 176.300 -0.014 0.000 1.133 115 R CA 0.225 56.322 56.100 -0.005 0.000 1.208 115 R CB 0.219 30.516 30.300 -0.004 0.000 1.160 115 R HN 0.264 nan 8.270 nan 0.000 0.576 116 A N 0.502 123.318 122.820 -0.006 0.000 1.887 116 A HA 0.060 4.380 4.320 0.000 0.000 0.210 116 A C 2.106 179.690 177.584 -0.001 0.000 1.221 116 A CA 0.982 53.019 52.037 -0.001 0.000 0.635 116 A CB -0.815 18.190 19.000 0.010 0.000 0.881 116 A HN 0.763 nan 8.150 nan 0.000 0.456 117 A N 0.529 123.355 122.820 0.010 0.000 1.884 117 A HA -0.164 4.156 4.320 0.000 0.000 0.219 117 A C 2.333 179.890 177.584 -0.044 0.000 1.197 117 A CA 3.095 55.145 52.037 0.022 0.000 0.637 117 A CB -1.689 17.328 19.000 0.028 0.000 0.827 117 A HN 1.213 nan 8.150 nan 0.000 0.450 118 V N -1.372 118.473 119.914 -0.115 0.000 2.313 118 V HA -0.381 3.739 4.120 0.000 0.000 0.253 118 V C 2.288 178.052 176.094 -0.551 0.000 1.070 118 V CA 2.394 64.489 62.300 -0.342 0.000 1.057 118 V CB -1.225 30.446 31.823 -0.253 0.000 0.653 118 V HN 0.586 nan 8.190 nan 0.000 0.450 119 R N 0.487 120.844 120.500 -0.239 0.000 2.092 119 R HA -0.018 4.322 4.340 0.000 0.000 0.226 119 R C 2.332 178.620 176.300 -0.020 0.000 1.140 119 R CA 1.995 58.021 56.100 -0.123 0.000 0.910 119 R CB -0.800 29.486 30.300 -0.023 0.000 0.822 119 R HN 0.495 nan 8.270 nan 0.000 0.433 120 I N 1.672 122.286 120.570 0.073 0.000 2.381 120 I HA -0.296 3.874 4.170 0.000 0.000 0.255 120 I C 2.516 178.730 176.117 0.162 0.000 1.140 120 I CA 1.560 62.978 61.300 0.196 0.000 1.404 120 I CB -0.761 37.446 38.000 0.345 0.000 1.075 120 I HN 0.257 nan 8.210 nan 0.000 0.433 121 A N 0.311 123.179 122.820 0.081 0.000 1.824 121 A HA -0.226 4.094 4.320 0.000 0.000 0.215 121 A C 2.222 179.919 177.584 0.189 0.000 1.209 121 A CA 1.936 54.040 52.037 0.111 0.000 0.614 121 A CB -1.338 17.697 19.000 0.059 0.000 0.852 121 A HN 0.520 nan 8.150 nan 0.000 0.447 122 H N -1.224 117.887 119.070 0.067 0.000 2.265 122 H HA -0.205 4.351 4.556 0.000 0.000 0.295 122 H C 2.250 177.607 175.328 0.047 0.000 1.084 122 H CA 1.476 57.554 56.048 0.050 0.000 1.261 122 H CB -0.098 29.690 29.762 0.043 0.000 1.360 122 H HN 0.606 nan 8.280 nan 0.000 0.487 123 E N 1.421 121.732 120.200 0.185 0.000 2.086 123 E HA -0.198 4.152 4.350 0.000 0.000 0.200 123 E C 2.176 178.823 176.600 0.080 0.000 1.012 123 E CA 1.013 57.482 56.400 0.115 0.000 0.812 123 E CB -0.446 29.319 29.700 0.107 0.000 0.743 123 E HN 0.411 nan 8.360 nan 0.000 0.453 124 L N -0.531 120.742 121.223 0.083 0.000 2.265 124 L HA -0.135 4.205 4.340 0.000 0.000 0.215 124 L C 2.205 179.094 176.870 0.031 0.000 1.117 124 L CA 0.864 55.720 54.840 0.026 0.000 0.782 124 L CB -0.079 42.023 42.059 0.073 0.000 0.914 124 L HN 0.344 nan 8.230 nan 0.000 0.441 125 M N -1.070 118.571 119.600 0.069 0.000 2.142 125 M HA -0.141 4.339 4.480 0.000 0.000 0.256 125 M C 1.703 178.021 176.300 0.030 0.000 1.098 125 M CA 1.738 57.070 55.300 0.054 0.000 1.151 125 M CB -0.468 32.174 32.600 0.070 0.000 1.299 125 M HN 0.108 nan 8.290 nan 0.000 0.431 126 D N 1.325 121.747 120.400 0.037 0.000 2.170 126 D HA -0.219 4.421 4.640 0.000 0.000 0.193 126 D C 1.807 178.113 176.300 0.010 0.000 1.004 126 D CA 1.921 55.933 54.000 0.021 0.000 0.860 126 D CB -0.310 40.506 40.800 0.028 0.000 0.931 126 D HN 0.407 nan 8.370 nan 0.000 0.448 127 A N 0.817 123.642 122.820 0.007 0.000 1.892 127 A HA -0.118 4.202 4.320 0.000 0.000 0.218 127 A C 2.324 179.896 177.584 -0.020 0.000 1.188 127 A CA 2.466 54.496 52.037 -0.011 0.000 0.631 127 A CB -1.115 17.867 19.000 -0.031 0.000 0.822 127 A HN 0.280 nan 8.150 nan 0.000 0.447 128 A N -0.796 122.012 122.820 -0.020 0.000 1.933 128 A HA -0.159 4.161 4.320 0.000 0.000 0.218 128 A C 1.912 179.492 177.584 -0.006 0.000 1.175 128 A CA 1.686 53.713 52.037 -0.017 0.000 0.628 128 A CB -0.459 18.539 19.000 -0.004 0.000 0.814 128 A HN 0.636 nan 8.150 nan 0.000 0.444 129 E N -0.781 119.419 120.200 -0.000 0.000 2.512 129 E HA 0.215 4.565 4.350 0.000 0.000 0.195 129 E C 0.974 177.573 176.600 -0.002 0.000 1.083 129 E CA 0.323 56.723 56.400 0.000 0.000 0.873 129 E CB -0.499 29.202 29.700 0.002 0.000 0.897 129 E HN 0.684 nan 8.360 nan 0.000 0.514 130 G N 2.353 111.151 108.800 -0.004 0.000 2.225 130 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 130 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 130 G C 0.304 175.201 174.900 -0.005 0.000 1.024 130 G CA 0.964 46.062 45.100 -0.005 0.000 0.784 130 G HN 0.449 nan 8.290 nan 0.000 0.507 131 K N -1.197 119.201 120.400 -0.003 0.000 3.257 131 K HA 0.527 4.847 4.320 0.000 0.000 0.196 131 K C 0.449 177.048 176.600 -0.001 0.000 1.089 131 K CA -0.259 56.025 56.287 -0.005 0.000 0.959 131 K CB 0.617 33.114 32.500 -0.005 0.000 0.719 131 K HN 0.657 nan 8.250 nan 0.000 0.446 132 G N -0.523 108.277 108.800 0.001 0.000 2.417 132 G HA2 0.450 4.410 3.960 0.000 0.000 0.334 132 G HA3 0.450 4.410 3.960 0.000 0.000 0.334 132 G C 0.826 175.725 174.900 -0.002 0.000 1.150 132 G CA -0.613 44.492 45.100 0.009 0.000 0.923 132 G HN 0.182 nan 8.290 nan 0.000 0.485 133 G N 0.618 109.418 108.800 0.001 0.000 2.507 133 G HA2 -0.073 3.887 3.960 0.000 0.000 0.221 133 G HA3 -0.073 3.887 3.960 0.000 0.000 0.221 133 G C 1.874 176.753 174.900 -0.035 0.000 1.119 133 G CA 1.790 46.879 45.100 -0.018 0.000 0.751 133 G HN 1.013 nan 8.290 nan 0.000 0.574 134 A N -0.078 122.743 122.820 0.002 0.000 2.019 134 A HA 0.138 4.458 4.320 0.000 0.000 0.219 134 A C 2.516 180.098 177.584 -0.003 0.000 1.164 134 A CA 1.807 53.860 52.037 0.027 0.000 0.644 134 A CB -0.251 18.801 19.000 0.086 0.000 0.805 134 A HN 0.339 nan 8.150 nan 0.000 0.449 135 V N -0.175 119.729 119.914 -0.016 0.000 2.649 135 V HA -0.126 3.994 4.120 0.000 0.000 0.248 135 V C 2.273 178.319 176.094 -0.080 0.000 1.054 135 V CA 1.472 63.758 62.300 -0.023 0.000 1.073 135 V CB -0.585 31.232 31.823 -0.010 0.000 0.699 135 V HN 0.330 nan 8.190 nan 0.000 0.463 136 K N 1.166 121.510 120.400 -0.094 0.000 2.044 136 K HA -0.181 4.139 4.320 0.000 0.000 0.210 136 K C 2.064 178.545 176.600 -0.198 0.000 1.049 136 K CA 1.501 57.719 56.287 -0.115 0.000 0.927 136 K CB -0.478 31.965 32.500 -0.096 0.000 0.713 136 K HN 0.427 nan 8.250 nan 0.000 0.443 137 K N 0.918 121.130 120.400 -0.314 0.000 2.209 137 K HA -0.120 4.200 4.320 0.000 0.000 0.204 137 K C 2.025 178.215 176.600 -0.682 0.000 1.048 137 K CA 0.692 56.640 56.287 -0.565 0.000 0.940 137 K CB -0.002 31.966 32.500 -0.887 0.000 0.729 137 K HN 0.035 nan 8.250 nan 0.000 0.451 138 K N 1.843 121.973 120.400 -0.450 0.000 2.288 138 K HA -0.136 4.184 4.320 0.000 0.000 0.201 138 K C 1.156 177.705 176.600 -0.085 0.000 1.048 138 K CA 1.370 57.552 56.287 -0.176 0.000 0.956 138 K CB 0.278 32.820 32.500 0.069 0.000 0.746 138 K HN 0.251 nan 8.250 nan 0.000 0.461 139 E N -0.073 120.059 120.200 -0.114 0.000 2.079 139 E HA -0.084 4.266 4.350 0.000 0.000 0.191 139 E C 1.529 178.084 176.600 -0.075 0.000 0.961 139 E CA 0.581 56.942 56.400 -0.065 0.000 0.823 139 E CB -0.110 29.557 29.700 -0.055 0.000 0.789 139 E HN 0.206 nan 8.360 nan 0.000 0.459 140 D N 0.440 120.771 120.400 -0.116 0.000 2.203 140 D HA -0.164 4.476 4.640 0.000 0.000 0.199 140 D C 1.671 177.924 176.300 -0.079 0.000 0.997 140 D CA 0.871 54.810 54.000 -0.101 0.000 0.863 140 D CB 0.224 40.940 40.800 -0.139 0.000 0.928 140 D HN -0.038 nan 8.370 nan 0.000 0.458 141 V N -0.219 119.636 119.914 -0.098 0.000 2.788 141 V HA -0.052 4.068 4.120 0.000 0.000 0.251 141 V C 1.999 178.105 176.094 0.020 0.000 1.068 141 V CA 1.222 63.508 62.300 -0.024 0.000 1.090 141 V CB -0.240 31.591 31.823 0.014 0.000 0.710 141 V HN 0.192 nan 8.190 nan 0.000 0.467 142 E N -0.243 119.961 120.200 0.008 0.000 2.299 142 E HA -0.040 4.310 4.350 0.000 0.000 0.193 142 E C 2.400 179.007 176.600 0.012 0.000 0.998 142 E CA 0.235 56.648 56.400 0.022 0.000 0.851 142 E CB 0.047 29.759 29.700 0.020 0.000 0.795 142 E HN 0.511 nan 8.360 nan 0.000 0.492 143 R N 0.259 120.757 120.500 -0.002 0.000 2.062 143 R HA -0.093 4.247 4.340 0.000 0.000 0.231 143 R C 2.312 178.619 176.300 0.011 0.000 1.136 143 R CA 1.176 57.275 56.100 -0.002 0.000 0.948 143 R CB -0.187 30.105 30.300 -0.013 0.000 0.845 143 R HN 0.146 nan 8.270 nan 0.000 0.430 144 M N 1.098 120.706 119.600 0.014 0.000 2.352 144 M HA -0.150 4.330 4.480 0.000 0.000 0.260 144 M C 1.491 177.818 176.300 0.045 0.000 1.068 144 M CA 1.500 56.819 55.300 0.032 0.000 1.082 144 M CB -1.369 31.253 32.600 0.037 0.000 1.262 144 M HN 0.137 nan 8.290 nan 0.000 0.444 145 A N -0.177 122.672 122.820 0.050 0.000 2.409 145 A HA 0.152 4.472 4.320 0.000 0.000 0.246 145 A C 1.294 178.901 177.584 0.039 0.000 1.099 145 A CA 0.515 52.585 52.037 0.056 0.000 0.789 145 A CB 0.241 19.276 19.000 0.058 0.000 1.053 145 A HN 0.645 nan 8.150 nan 0.000 0.503 146 E N -2.026 118.195 120.200 0.035 0.000 4.666 146 E HA -0.309 4.041 4.350 0.000 0.000 0.159 146 E C 1.520 178.125 176.600 0.009 0.000 1.083 146 E CA 2.381 58.792 56.400 0.019 0.000 2.496 146 E CB -1.895 27.813 29.700 0.014 0.000 1.689 146 E HN 1.218 nan 8.360 nan 0.000 0.531 147 A N 0.988 123.816 122.820 0.014 0.000 1.855 147 A HA -0.044 4.276 4.320 0.000 0.000 0.215 147 A C 1.532 179.117 177.584 0.002 0.000 1.191 147 A CA 1.622 53.662 52.037 0.005 0.000 0.613 147 A CB -0.598 18.410 19.000 0.013 0.000 0.829 147 A HN 0.437 nan 8.150 nan 0.000 0.442 148 N N -0.330 118.393 118.700 0.038 0.000 2.482 148 N HA 0.032 4.772 4.740 0.000 0.000 0.220 148 N C 1.048 176.573 175.510 0.026 0.000 1.255 148 N CA -0.188 52.901 53.050 0.065 0.000 0.850 148 N CB -0.051 38.540 38.487 0.173 0.000 1.127 148 N HN 0.402 nan 8.380 nan 0.000 0.475 149 R N 0.857 121.343 120.500 -0.022 0.000 2.377 149 R HA -0.060 4.280 4.340 0.000 0.000 0.207 149 R C 1.832 178.074 176.300 -0.096 0.000 1.075 149 R CA 0.468 56.550 56.100 -0.029 0.000 1.035 149 R CB 0.033 30.313 30.300 -0.033 0.000 0.857 149 R HN 0.268 nan 8.270 nan 0.000 0.475 150 A N 0.569 123.250 122.820 -0.232 0.000 1.829 150 A HA -0.194 4.126 4.320 0.000 0.000 0.216 150 A C 1.043 178.426 177.584 -0.334 0.000 1.207 150 A CA 1.259 53.029 52.037 -0.444 0.000 0.622 150 A CB -0.837 17.637 19.000 -0.877 0.000 0.846 150 A HN 0.504 nan 8.150 nan 0.000 0.447 151 Y N -0.036 120.190 120.300 -0.123 0.000 2.506 151 Y HA 0.518 5.068 4.550 -0.000 0.000 0.333 151 Y C 1.966 177.701 175.900 -0.274 0.000 1.177 151 Y CA -0.384 57.499 58.100 -0.362 0.000 1.292 151 Y CB -1.357 36.797 38.460 -0.510 0.000 1.124 151 Y HN 0.282 nan 8.280 nan 0.000 0.507 152 A N 0.589 123.465 122.820 0.092 0.000 2.015 152 A HA -0.189 4.131 4.320 0.000 0.000 0.219 152 A C 1.751 179.397 177.584 0.103 0.000 1.163 152 A CA 1.213 53.316 52.037 0.110 0.000 0.646 152 A CB -0.997 18.053 19.000 0.085 0.000 0.806 152 A HN 0.718 nan 8.150 nan 0.000 0.448 153 H N -2.393 116.625 119.070 -0.087 0.000 2.606 153 H HA 0.022 4.578 4.556 0.000 0.000 0.283 153 H C 0.343 175.733 175.328 0.102 0.000 1.084 153 H CA 0.420 56.445 56.048 -0.038 0.000 1.191 153 H CB -1.044 28.651 29.762 -0.111 0.000 1.289 153 H HN 0.739 nan 8.280 nan 0.000 0.628 154 Y N 0.781 121.029 120.300 -0.087 0.000 2.481 154 Y HA 0.217 4.767 4.550 -0.000 0.000 0.247 154 Y C 0.718 176.701 175.900 0.139 0.000 1.151 154 Y CA -0.913 57.156 58.100 -0.051 0.000 1.238 154 Y CB 0.711 39.121 38.460 -0.082 0.000 1.179 154 Y HN 0.038 nan 8.280 nan 0.000 0.524 155 R N 2.240 122.931 120.500 0.317 0.000 2.474 155 R HA -0.168 4.172 4.340 0.000 0.000 0.275 155 R C -0.685 175.848 176.300 0.389 0.000 0.945 155 R CA 0.959 57.245 56.100 0.310 0.000 1.115 155 R CB 0.040 30.446 30.300 0.177 0.000 0.874 155 R HN 0.362 nan 8.270 nan 0.000 0.421 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.365 57.345 0.033 0.000 1.226 156 W CB 0.000 29.471 29.460 0.018 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535