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 2zjd_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSEKTFKQRR TFEQRVEDVR LIREQHPTKI PVIIERYKGE KQLPVLDKTK DATA SEQUENCE FLVPDHVNMS ELIKIIRRRL QLNANQAFFL LVNGHSMVSV STPISEVYES DATA SEQUENCE EKDEDGFLYM VYASQETFGM K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 S N -0.571 115.114 115.700 -0.025 0.000 2.541 3 S HA 0.586 5.056 4.470 -0.000 0.000 0.271 3 S C -0.602 173.986 174.600 -0.021 0.000 1.133 3 S CA -1.089 57.093 58.200 -0.029 0.000 0.876 3 S CB 2.178 65.349 63.200 -0.049 0.000 1.105 3 S HN 0.331 nan 8.310 nan 0.000 0.470 4 E N 1.601 121.792 120.200 -0.015 0.000 2.436 4 E HA 0.081 4.431 4.350 -0.000 0.000 0.262 4 E C -0.088 176.509 176.600 -0.005 0.000 1.063 4 E CA 0.131 56.528 56.400 -0.006 0.000 0.944 4 E CB 0.449 30.151 29.700 0.003 0.000 0.950 4 E HN 0.512 nan 8.360 nan 0.000 0.444 5 K N 1.585 121.985 120.400 -0.000 0.000 2.484 5 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 5 K C 0.691 177.303 176.600 0.021 0.000 1.013 5 K CA 0.235 56.523 56.287 0.002 0.000 1.029 5 K CB 0.154 32.652 32.500 -0.003 0.000 0.902 5 K HN 0.560 nan 8.250 nan 0.000 0.481 6 T N -0.448 114.122 114.554 0.027 0.000 2.754 6 T HA 0.045 4.395 4.350 -0.000 0.000 0.286 6 T C 1.083 175.854 174.700 0.119 0.000 0.997 6 T CA -0.587 61.557 62.100 0.074 0.000 0.982 6 T CB 0.335 69.242 68.868 0.065 0.000 1.027 6 T HN 0.497 nan 8.240 nan 0.000 0.529 7 F N 1.321 121.288 119.950 0.028 0.000 2.126 7 F HA 0.016 4.542 4.527 -0.001 0.000 0.299 7 F C 2.417 178.241 175.800 0.042 0.000 1.096 7 F CA 1.555 59.566 58.000 0.018 0.000 1.255 7 F CB -0.423 38.576 39.000 -0.001 0.000 0.997 7 F HN 0.569 nan 8.300 nan 0.000 0.479 8 K N -0.215 120.244 120.400 0.099 0.000 2.152 8 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 8 K C 1.921 178.479 176.600 -0.069 0.000 1.048 8 K CA 1.757 58.035 56.287 -0.014 0.000 0.933 8 K CB -0.310 32.209 32.500 0.031 0.000 0.721 8 K HN 0.494 nan 8.250 nan 0.000 0.447 9 Q N -0.209 119.563 119.800 -0.045 0.000 2.432 9 Q HA 0.000 4.340 4.340 -0.000 0.000 0.205 9 Q C 1.471 177.428 176.000 -0.071 0.000 0.945 9 Q CA 0.532 56.308 55.803 -0.045 0.000 0.924 9 Q CB 0.322 29.047 28.738 -0.022 0.000 1.016 9 Q HN 0.219 nan 8.270 nan 0.000 0.503 10 R N -0.336 120.089 120.500 -0.124 0.000 2.308 10 R HA 0.218 4.557 4.340 -0.000 0.000 0.202 10 R C 0.411 176.591 176.300 -0.199 0.000 0.898 10 R CA 0.090 56.111 56.100 -0.133 0.000 1.046 10 R CB 0.675 30.914 30.300 -0.102 0.000 1.026 10 R HN -0.105 nan 8.270 nan 0.000 0.512 11 R N 1.288 121.607 120.500 -0.301 0.000 2.533 11 R HA 0.126 4.466 4.340 -0.000 0.000 0.288 11 R C -0.726 175.467 176.300 -0.178 0.000 1.039 11 R CA -0.273 55.644 56.100 -0.306 0.000 0.909 11 R CB 1.603 31.524 30.300 -0.632 0.000 1.195 11 R HN -0.010 nan 8.270 nan 0.000 0.438 12 T N 0.771 115.282 114.554 -0.072 0.000 2.860 12 T HA 0.042 4.391 4.350 -0.000 0.000 0.299 12 T C 1.110 175.857 174.700 0.078 0.000 1.045 12 T CA -0.442 61.669 62.100 0.019 0.000 1.071 12 T CB 0.480 69.371 68.868 0.039 0.000 0.985 12 T HN 0.503 nan 8.240 nan 0.000 0.537 13 F N 1.750 121.707 119.950 0.011 0.000 2.091 13 F HA -0.082 4.445 4.527 0.000 0.000 0.299 13 F C 2.154 177.997 175.800 0.072 0.000 1.103 13 F CA 1.970 60.003 58.000 0.056 0.000 1.228 13 F CB -0.514 38.513 39.000 0.045 0.000 0.984 13 F HN 0.706 nan 8.300 nan 0.000 0.477 14 E N 0.187 120.430 120.200 0.072 0.000 2.077 14 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 14 E C 2.208 178.773 176.600 -0.057 0.000 0.989 14 E CA 1.696 58.086 56.400 -0.017 0.000 0.800 14 E CB -0.477 29.266 29.700 0.071 0.000 0.746 14 E HN 0.578 nan 8.360 nan 0.000 0.452 15 Q N 0.064 119.853 119.800 -0.018 0.000 2.084 15 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 15 Q C 2.251 178.268 176.000 0.029 0.000 0.978 15 Q CA 1.184 56.986 55.803 -0.002 0.000 0.844 15 Q CB -0.115 28.618 28.738 -0.008 0.000 0.898 15 Q HN 0.191 nan 8.270 nan 0.000 0.426 16 R N -0.147 120.374 120.500 0.034 0.000 2.075 16 R HA -0.092 4.247 4.340 -0.000 0.000 0.232 16 R C 2.360 178.706 176.300 0.077 0.000 1.126 16 R CA 1.186 57.424 56.100 0.230 0.000 0.963 16 R CB -0.373 30.117 30.300 0.317 0.000 0.858 16 R HN 0.085 nan 8.270 nan 0.000 0.435 17 V N 1.272 121.069 119.914 -0.194 0.000 2.287 17 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 17 V C 2.284 178.304 176.094 -0.123 0.000 1.053 17 V CA 2.138 64.292 62.300 -0.244 0.000 1.027 17 V CB -0.421 31.161 31.823 -0.401 0.000 0.646 17 V HN 0.308 nan 8.190 nan 0.000 0.447 18 E N 0.383 120.537 120.200 -0.077 0.000 2.077 18 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 18 E C 1.786 178.372 176.600 -0.022 0.000 0.989 18 E CA 1.556 57.933 56.400 -0.038 0.000 0.800 18 E CB -0.363 29.327 29.700 -0.017 0.000 0.746 18 E HN 0.588 nan 8.360 nan 0.000 0.452 19 D N -0.443 119.969 120.400 0.020 0.000 2.116 19 D HA -0.158 4.481 4.640 -0.000 0.000 0.193 19 D C 1.969 178.223 176.300 -0.077 0.000 0.998 19 D CA 1.605 55.635 54.000 0.050 0.000 0.836 19 D CB -0.325 40.622 40.800 0.245 0.000 0.951 19 D HN 0.144 nan 8.370 nan 0.000 0.449 20 V N 0.593 120.378 119.914 -0.214 0.000 2.379 20 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 20 V C 2.541 178.544 176.094 -0.152 0.000 1.044 20 V CA 1.359 63.467 62.300 -0.320 0.000 1.036 20 V CB -0.398 31.151 31.823 -0.456 0.000 0.664 20 V HN 0.141 nan 8.190 nan 0.000 0.453 21 R N -0.055 120.383 120.500 -0.103 0.000 2.096 21 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 21 R C 2.277 178.546 176.300 -0.052 0.000 1.139 21 R CA 1.819 57.882 56.100 -0.062 0.000 0.952 21 R CB -0.313 29.959 30.300 -0.046 0.000 0.854 21 R HN 0.444 nan 8.270 nan 0.000 0.436 22 L N 0.025 121.220 121.223 -0.047 0.000 2.056 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 22 L C 2.464 179.308 176.870 -0.044 0.000 1.078 22 L CA 0.782 55.600 54.840 -0.038 0.000 0.749 22 L CB -0.302 41.745 42.059 -0.021 0.000 0.901 22 L HN 0.236 nan 8.230 nan 0.000 0.433 23 I N -0.574 119.971 120.570 -0.041 0.000 2.546 23 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 23 I C 2.616 178.719 176.117 -0.023 0.000 1.163 23 I CA 1.113 62.407 61.300 -0.010 0.000 1.457 23 I CB -0.328 37.673 38.000 0.003 0.000 1.092 23 I HN 0.093 nan 8.210 nan 0.000 0.434 24 R N 0.276 120.745 120.500 -0.051 0.000 2.115 24 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 24 R C 1.883 178.159 176.300 -0.040 0.000 1.100 24 R CA 0.910 56.987 56.100 -0.040 0.000 0.980 24 R CB -0.414 29.868 30.300 -0.030 0.000 0.875 24 R HN 0.433 nan 8.270 nan 0.000 0.445 25 E N 0.802 120.970 120.200 -0.053 0.000 2.072 25 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 25 E C 1.929 178.463 176.600 -0.111 0.000 0.985 25 E CA 0.919 57.281 56.400 -0.063 0.000 0.801 25 E CB -0.039 29.628 29.700 -0.056 0.000 0.750 25 E HN 0.412 nan 8.360 nan 0.000 0.452 26 Q N -0.104 119.593 119.800 -0.172 0.000 2.137 26 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 26 Q C 0.207 175.863 176.000 -0.574 0.000 0.960 26 Q CA 0.857 56.434 55.803 -0.377 0.000 0.847 26 Q CB 0.367 28.837 28.738 -0.447 0.000 0.915 26 Q HN 0.287 nan 8.270 nan 0.000 0.448 27 H N -0.513 118.538 119.070 -0.032 0.000 2.379 27 H HA 0.204 4.760 4.556 -0.000 0.000 0.229 27 H C -2.045 173.257 175.328 -0.043 0.000 1.423 27 H CA -1.770 54.258 56.048 -0.033 0.000 1.375 27 H CB 1.302 31.042 29.762 -0.036 0.000 1.592 27 H HN 0.309 nan 8.280 nan 0.000 0.507 28 P HA -0.064 nan 4.420 nan 0.000 0.237 28 P C 1.275 178.581 177.300 0.011 0.000 1.178 28 P CA 0.821 63.926 63.100 0.008 0.000 0.766 28 P CB 0.037 31.736 31.700 -0.001 0.000 0.876 29 T N -4.323 110.250 114.554 0.031 0.000 3.105 29 T HA 0.243 4.592 4.350 -0.000 0.000 0.253 29 T C 0.543 175.246 174.700 0.005 0.000 1.047 29 T CA -0.294 61.822 62.100 0.027 0.000 0.944 29 T CB -0.125 68.773 68.868 0.050 0.000 1.016 29 T HN 0.003 nan 8.240 nan 0.000 0.544 30 K N 1.140 121.529 120.400 -0.019 0.000 2.259 30 K HA 0.557 4.876 4.320 -0.000 0.000 0.252 30 K C -0.838 175.663 176.600 -0.165 0.000 0.936 30 K CA -1.083 55.161 56.287 -0.072 0.000 0.810 30 K CB 1.803 34.268 32.500 -0.058 0.000 1.143 30 K HN 0.068 nan 8.250 nan 0.000 0.427 31 I N 4.147 124.584 120.570 -0.221 0.000 2.342 31 I HA 0.196 4.365 4.170 -0.000 0.000 0.291 31 I C -2.107 173.862 176.117 -0.246 0.000 1.010 31 I CA -2.968 58.093 61.300 -0.399 0.000 1.308 31 I CB 0.650 38.433 38.000 -0.362 0.000 1.400 31 I HN 0.309 nan 8.210 nan 0.000 0.488 32 P HA 0.269 nan 4.420 nan 0.000 0.287 32 P C -0.753 176.613 177.300 0.110 0.000 1.294 32 P CA -0.166 62.898 63.100 -0.060 0.000 0.776 32 P CB 1.279 32.851 31.700 -0.214 0.000 0.889 33 V N 5.399 125.402 119.914 0.148 0.000 2.656 33 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 33 V C 0.251 176.349 176.094 0.006 0.000 1.051 33 V CA -0.777 61.585 62.300 0.103 0.000 0.893 33 V CB 2.379 34.245 31.823 0.071 0.000 0.999 33 V HN 0.385 nan 8.190 nan 0.000 0.426 34 I N 5.292 125.712 120.570 -0.249 0.000 2.339 34 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 34 I C -0.268 175.793 176.117 -0.093 0.000 0.994 34 I CA -0.307 60.739 61.300 -0.423 0.000 1.191 34 I CB 1.377 38.775 38.000 -1.003 0.000 1.343 34 I HN 0.467 nan 8.210 nan 0.000 0.458 35 I N 6.385 127.007 120.570 0.088 0.000 2.389 35 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 35 I C -0.043 176.194 176.117 0.200 0.000 0.999 35 I CA -0.423 60.968 61.300 0.151 0.000 1.129 35 I CB 1.623 39.659 38.000 0.060 0.000 1.288 35 I HN 0.520 nan 8.210 nan 0.000 0.444 36 E N 4.599 124.887 120.200 0.147 0.000 2.393 36 E HA 0.454 4.804 4.350 -0.000 0.000 0.273 36 E C -0.938 175.472 176.600 -0.318 0.000 0.918 36 E CA -1.158 55.261 56.400 0.032 0.000 0.773 36 E CB 2.868 32.589 29.700 0.035 0.000 1.275 36 E HN 0.420 nan 8.360 nan 0.000 0.451 37 R N 1.612 121.828 120.500 -0.474 0.000 2.438 37 R HA 0.084 4.424 4.340 -0.000 0.000 0.287 37 R C -0.785 175.304 176.300 -0.351 0.000 1.077 37 R CA -0.247 55.345 56.100 -0.847 0.000 1.034 37 R CB 0.350 30.388 30.300 -0.437 0.000 0.993 37 R HN 0.570 nan 8.270 nan 0.000 0.459 38 Y N 3.823 123.881 120.300 -0.403 0.000 2.811 38 Y HA -0.125 4.425 4.550 -0.000 0.000 0.334 38 Y C 0.280 176.113 175.900 -0.111 0.000 1.247 38 Y CA 0.637 58.632 58.100 -0.174 0.000 1.526 38 Y CB 0.449 38.857 38.460 -0.086 0.000 1.284 38 Y HN 0.520 nan 8.280 nan 0.000 0.586 39 K N 4.351 124.388 120.400 -0.604 0.000 2.491 39 K HA 0.147 4.467 4.320 -0.000 0.000 0.279 39 K C 1.121 177.529 176.600 -0.320 0.000 1.026 39 K CA 1.150 57.173 56.287 -0.439 0.000 1.070 39 K CB -0.466 31.761 32.500 -0.455 0.000 0.887 39 K HN 1.072 nan 8.250 nan 0.000 0.481 40 G N 2.842 111.575 108.800 -0.111 0.000 2.205 40 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 40 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 40 G C -0.056 174.894 174.900 0.083 0.000 0.980 40 G CA 0.568 45.663 45.100 -0.007 0.000 0.632 40 G HN 0.715 nan 8.290 nan 0.000 0.533 41 E N 0.893 121.176 120.200 0.140 0.000 2.351 41 E HA 0.475 4.824 4.350 -0.000 0.000 0.266 41 E C 1.264 177.917 176.600 0.088 0.000 1.031 41 E CA 0.119 56.612 56.400 0.155 0.000 0.911 41 E CB 0.497 30.308 29.700 0.185 0.000 0.986 41 E HN 0.210 nan 8.360 nan 0.000 0.446 42 K N 3.462 123.914 120.400 0.085 0.000 2.464 42 K HA 0.081 4.400 4.320 -0.000 0.000 0.206 42 K C 1.159 177.800 176.600 0.069 0.000 1.186 42 K CA 0.223 56.548 56.287 0.064 0.000 0.990 42 K CB 0.375 32.905 32.500 0.049 0.000 1.003 42 K HN 0.435 nan 8.250 nan 0.000 0.562 43 Q N 0.844 120.694 119.800 0.083 0.000 1.969 43 Q HA 0.114 4.454 4.340 -0.000 0.000 0.198 43 Q C 0.559 176.608 176.000 0.082 0.000 0.978 43 Q CA 0.829 56.678 55.803 0.077 0.000 0.830 43 Q CB -0.006 28.783 28.738 0.084 0.000 0.896 43 Q HN 0.138 nan 8.270 nan 0.000 0.431 44 L N 2.963 124.255 121.223 0.115 0.000 2.461 44 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 44 L C -1.947 175.006 176.870 0.139 0.000 1.197 44 L CA -1.743 53.172 54.840 0.124 0.000 0.836 44 L CB -0.209 41.976 42.059 0.210 0.000 1.105 44 L HN 0.158 nan 8.230 nan 0.000 0.477 45 P HA 0.121 nan 4.420 nan 0.000 0.274 45 P C -0.629 176.774 177.300 0.171 0.000 1.256 45 P CA -0.433 62.721 63.100 0.089 0.000 0.795 45 P CB 0.853 32.570 31.700 0.028 0.000 1.038 46 V N 1.853 121.846 119.914 0.132 0.000 2.614 46 V HA 0.069 4.189 4.120 -0.000 0.000 0.291 46 V C 1.069 177.249 176.094 0.144 0.000 1.049 46 V CA -0.333 62.062 62.300 0.159 0.000 1.038 46 V CB 0.170 32.049 31.823 0.094 0.000 0.980 46 V HN 0.358 nan 8.190 nan 0.000 0.481 47 L N 4.186 125.529 121.223 0.199 0.000 2.439 47 L HA 0.173 4.513 4.340 -0.000 0.000 0.269 47 L C 1.592 178.538 176.870 0.126 0.000 1.179 47 L CA -0.298 54.631 54.840 0.148 0.000 0.828 47 L CB 0.618 42.808 42.059 0.218 0.000 1.106 47 L HN 0.810 nan 8.230 nan 0.000 0.467 48 D N 0.870 121.331 120.400 0.102 0.000 2.219 48 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 48 D C 0.343 176.673 176.300 0.050 0.000 0.970 48 D CA 1.134 55.174 54.000 0.067 0.000 0.851 48 D CB 0.266 41.094 40.800 0.047 0.000 0.943 48 D HN 0.235 nan 8.370 nan 0.000 0.488 49 K N -0.676 119.772 120.400 0.081 0.000 2.395 49 K HA 0.449 4.769 4.320 -0.000 0.000 0.245 49 K C 0.387 176.944 176.600 -0.071 0.000 1.017 49 K CA -0.567 55.667 56.287 -0.088 0.000 0.852 49 K CB 1.974 34.293 32.500 -0.302 0.000 1.311 49 K HN -0.165 nan 8.250 nan 0.000 0.452 50 T N 0.048 114.414 114.554 -0.313 0.000 3.125 50 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 50 T C -0.136 174.296 174.700 -0.447 0.000 0.981 50 T CA 0.266 62.237 62.100 -0.214 0.000 1.069 50 T CB 0.516 69.272 68.868 -0.186 0.000 1.091 50 T HN 0.212 nan 8.240 nan 0.000 0.460 51 K N 1.396 121.384 120.400 -0.686 0.000 2.234 51 K HA 0.595 4.915 4.320 -0.000 0.000 0.277 51 K C -1.514 174.695 176.600 -0.652 0.000 1.038 51 K CA -0.271 55.688 56.287 -0.548 0.000 0.888 51 K CB 0.847 33.147 32.500 -0.333 0.000 1.091 51 K HN 0.106 nan 8.250 nan 0.000 0.467 52 F N 2.010 121.903 119.950 -0.095 0.000 2.603 52 F HA 0.503 5.030 4.527 -0.000 0.000 0.317 52 F C -0.330 175.430 175.800 -0.065 0.000 1.066 52 F CA -1.068 56.888 58.000 -0.074 0.000 0.941 52 F CB 1.350 40.303 39.000 -0.079 0.000 1.291 52 F HN 0.095 nan 8.300 nan 0.000 0.472 53 L N 2.546 123.838 121.223 0.115 0.000 2.356 53 L HA 0.720 5.060 4.340 -0.000 0.000 0.277 53 L C -1.244 175.616 176.870 -0.018 0.000 0.996 53 L CA -0.862 53.976 54.840 -0.002 0.000 0.822 53 L CB 1.937 43.938 42.059 -0.095 0.000 1.256 53 L HN 0.279 nan 8.230 nan 0.000 0.413 54 V N 3.923 123.804 119.914 -0.055 0.000 2.448 54 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 54 V C -2.232 173.795 176.094 -0.112 0.000 1.025 54 V CA -2.069 60.181 62.300 -0.083 0.000 0.859 54 V CB 1.852 33.621 31.823 -0.089 0.000 0.988 54 V HN 0.557 nan 8.190 nan 0.000 0.431 55 P HA 0.016 nan 4.420 nan 0.000 0.264 55 P C 0.162 177.343 177.300 -0.199 0.000 1.183 55 P CA 0.157 63.185 63.100 -0.121 0.000 0.763 55 P CB 0.428 32.050 31.700 -0.130 0.000 0.807 56 D N 1.401 121.757 120.400 -0.072 0.000 2.363 56 D HA -0.146 4.493 4.640 -0.000 0.000 0.226 56 D C 0.916 177.201 176.300 -0.024 0.000 1.020 56 D CA 0.972 54.935 54.000 -0.061 0.000 0.892 56 D CB -0.854 39.927 40.800 -0.032 0.000 0.900 56 D HN 0.606 nan 8.370 nan 0.000 0.531 57 H N -1.380 117.682 119.070 -0.013 0.000 2.575 57 H HA 0.273 4.828 4.556 -0.000 0.000 0.267 57 H C 0.951 176.275 175.328 -0.007 0.000 0.966 57 H CA -0.077 55.968 56.048 -0.006 0.000 1.165 57 H CB -0.404 29.355 29.762 -0.007 0.000 1.433 57 H HN 0.049 nan 8.280 nan 0.000 0.544 58 V N 0.889 120.537 119.914 -0.443 0.000 3.003 58 V HA 0.235 4.355 4.120 -0.000 0.000 0.305 58 V C 0.244 176.276 176.094 -0.103 0.000 1.078 58 V CA -0.922 61.223 62.300 -0.258 0.000 1.083 58 V CB 1.045 32.693 31.823 -0.291 0.000 1.039 58 V HN 0.628 nan 8.190 nan 0.000 0.481 59 N N 3.294 121.958 118.700 -0.060 0.000 2.478 59 N HA 0.354 5.093 4.740 -0.000 0.000 0.275 59 N C 0.546 176.028 175.510 -0.046 0.000 1.221 59 N CA -0.970 52.058 53.050 -0.037 0.000 0.979 59 N CB 0.395 38.870 38.487 -0.021 0.000 1.202 59 N HN 0.535 nan 8.380 nan 0.000 0.564 60 M N -0.089 119.491 119.600 -0.034 0.000 2.213 60 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 60 M C 1.864 178.131 176.300 -0.055 0.000 1.062 60 M CA 1.444 56.721 55.300 -0.038 0.000 1.105 60 M CB -1.655 30.928 32.600 -0.028 0.000 1.385 60 M HN 0.832 nan 8.290 nan 0.000 0.417 61 S N 0.196 115.860 115.700 -0.059 0.000 2.365 61 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 61 S C 1.881 176.445 174.600 -0.060 0.000 1.039 61 S CA 1.787 59.946 58.200 -0.069 0.000 1.033 61 S CB -0.504 62.660 63.200 -0.061 0.000 0.887 61 S HN 0.469 nan 8.310 nan 0.000 0.447 62 E N 1.048 121.214 120.200 -0.055 0.000 2.077 62 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 62 E C 1.928 178.490 176.600 -0.063 0.000 0.989 62 E CA 1.057 57.423 56.400 -0.056 0.000 0.800 62 E CB -0.562 29.100 29.700 -0.063 0.000 0.746 62 E HN 0.476 nan 8.360 nan 0.000 0.452 63 L N 0.369 121.551 121.223 -0.068 0.000 2.046 63 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 63 L C 2.074 178.915 176.870 -0.048 0.000 1.077 63 L CA 1.569 56.366 54.840 -0.072 0.000 0.747 63 L CB -0.450 41.569 42.059 -0.067 0.000 0.896 63 L HN 0.281 nan 8.230 nan 0.000 0.432 64 I N -0.351 120.203 120.570 -0.027 0.000 2.208 64 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 64 I C 2.584 178.737 176.117 0.058 0.000 1.097 64 I CA 1.714 63.032 61.300 0.031 0.000 1.363 64 I CB -0.434 37.517 38.000 -0.082 0.000 1.051 64 I HN 0.337 nan 8.210 nan 0.000 0.413 65 K N 1.621 122.016 120.400 -0.008 0.000 2.032 65 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 65 K C 2.118 178.697 176.600 -0.035 0.000 1.048 65 K CA 1.715 57.994 56.287 -0.013 0.000 0.927 65 K CB -0.162 32.319 32.500 -0.032 0.000 0.712 65 K HN 0.253 nan 8.250 nan 0.000 0.441 66 I N 0.994 121.528 120.570 -0.061 0.000 2.226 66 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 66 I C 2.255 178.287 176.117 -0.142 0.000 1.100 66 I CA 1.185 62.427 61.300 -0.097 0.000 1.374 66 I CB -0.182 37.750 38.000 -0.114 0.000 1.057 66 I HN 0.193 nan 8.210 nan 0.000 0.413 67 I N 0.207 120.686 120.570 -0.151 0.000 2.252 67 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 67 I C 2.705 178.638 176.117 -0.306 0.000 1.102 67 I CA 1.189 62.334 61.300 -0.257 0.000 1.385 67 I CB -0.441 37.417 38.000 -0.237 0.000 1.064 67 I HN 0.116 nan 8.210 nan 0.000 0.414 68 R N 0.433 120.827 120.500 -0.177 0.000 2.103 68 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 68 R C 2.468 178.665 176.300 -0.171 0.000 1.142 68 R CA 1.619 57.601 56.100 -0.196 0.000 0.960 68 R CB -0.458 29.887 30.300 0.075 0.000 0.858 68 R HN 0.333 nan 8.270 nan 0.000 0.439 69 R N 0.772 121.202 120.500 -0.117 0.000 2.081 69 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 69 R C 2.334 178.565 176.300 -0.116 0.000 1.131 69 R CA 1.436 57.478 56.100 -0.096 0.000 0.960 69 R CB -0.101 30.157 30.300 -0.070 0.000 0.856 69 R HN 0.086 nan 8.270 nan 0.000 0.436 70 R N 0.267 120.678 120.500 -0.149 0.000 2.115 70 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 70 R C 2.100 178.308 176.300 -0.153 0.000 1.111 70 R CA 1.042 57.060 56.100 -0.136 0.000 0.976 70 R CB -0.085 30.124 30.300 -0.152 0.000 0.870 70 R HN 0.272 nan 8.270 nan 0.000 0.445 71 L N 0.670 121.750 121.223 -0.237 0.000 2.376 71 L HA -0.029 4.310 4.340 -0.000 0.000 0.219 71 L C 0.420 177.190 176.870 -0.166 0.000 1.133 71 L CA 0.584 55.273 54.840 -0.251 0.000 0.816 71 L CB -0.061 41.730 42.059 -0.447 0.000 0.933 71 L HN 0.306 nan 8.230 nan 0.000 0.449 72 Q N 0.245 119.963 119.800 -0.138 0.000 2.478 72 Q HA -0.183 4.157 4.340 -0.000 0.000 0.286 72 Q C -0.300 175.650 176.000 -0.083 0.000 1.299 72 Q CA 0.414 56.163 55.803 -0.089 0.000 0.826 72 Q CB -2.106 26.596 28.738 -0.061 0.000 1.199 72 Q HN 0.472 nan 8.270 nan 0.000 0.451 73 L N 0.837 121.995 121.223 -0.109 0.000 2.452 73 L HA 0.183 4.523 4.340 -0.000 0.000 0.267 73 L C 1.088 177.935 176.870 -0.038 0.000 1.188 73 L CA -0.398 54.394 54.840 -0.081 0.000 0.821 73 L CB 0.226 42.221 42.059 -0.105 0.000 1.102 73 L HN 0.100 nan 8.230 nan 0.000 0.470 74 N N 0.944 119.634 118.700 -0.018 0.000 2.479 74 N HA 0.073 4.813 4.740 -0.000 0.000 0.257 74 N C 0.734 176.247 175.510 0.004 0.000 1.232 74 N CA 0.197 53.244 53.050 -0.005 0.000 0.920 74 N CB 1.196 39.684 38.487 0.002 0.000 1.105 74 N HN 0.720 nan 8.380 nan 0.000 0.444 75 A N 1.816 124.637 122.820 0.001 0.000 2.019 75 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 75 A C 1.313 178.902 177.584 0.008 0.000 1.164 75 A CA 1.408 53.447 52.037 0.003 0.000 0.644 75 A CB -0.445 18.553 19.000 -0.005 0.000 0.805 75 A HN 0.793 nan 8.150 nan 0.000 0.449 76 N N -0.495 118.211 118.700 0.010 0.000 2.235 76 N HA 0.025 4.765 4.740 -0.000 0.000 0.209 76 N C 0.220 175.746 175.510 0.027 0.000 1.122 76 N CA -0.041 53.016 53.050 0.012 0.000 0.845 76 N CB -0.363 38.130 38.487 0.008 0.000 1.004 76 N HN 0.580 nan 8.380 nan 0.000 0.499 77 Q N 0.995 120.819 119.800 0.041 0.000 2.337 77 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 77 Q C -0.803 175.262 176.000 0.108 0.000 0.997 77 Q CA -0.546 55.297 55.803 0.067 0.000 0.925 77 Q CB 0.733 29.503 28.738 0.053 0.000 1.212 77 Q HN 0.368 nan 8.270 nan 0.000 0.436 78 A N 4.314 127.193 122.820 0.099 0.000 2.327 78 A HA 0.666 4.986 4.320 -0.000 0.000 0.283 78 A C -0.789 176.910 177.584 0.193 0.000 1.127 78 A CA -0.426 51.650 52.037 0.063 0.000 0.810 78 A CB 0.181 19.171 19.000 -0.017 0.000 1.066 78 A HN 0.785 nan 8.150 nan 0.000 0.492 79 F N -0.586 119.296 119.950 -0.114 0.000 2.685 79 F HA 0.858 5.385 4.527 -0.000 0.000 0.315 79 F C -1.681 173.984 175.800 -0.225 0.000 1.126 79 F CA -1.645 56.352 58.000 -0.006 0.000 0.950 79 F CB 1.257 40.287 39.000 0.050 0.000 1.360 79 F HN 0.372 nan 8.300 nan 0.000 0.469 80 F N 1.892 121.801 119.950 -0.069 0.000 2.551 80 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 80 F C -1.095 174.719 175.800 0.023 0.000 1.089 80 F CA -1.044 56.815 58.000 -0.234 0.000 0.915 80 F CB 2.177 40.985 39.000 -0.319 0.000 1.186 80 F HN 0.497 nan 8.300 nan 0.000 0.456 81 L N 4.784 126.064 121.223 0.095 0.000 2.325 81 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 81 L C -1.353 175.601 176.870 0.141 0.000 1.004 81 L CA -0.416 54.539 54.840 0.191 0.000 0.823 81 L CB 1.044 43.185 42.059 0.135 0.000 1.236 81 L HN 0.462 nan 8.230 nan 0.000 0.415 82 L N 6.035 127.355 121.223 0.162 0.000 2.341 82 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 82 L C -0.377 176.571 176.870 0.131 0.000 1.005 82 L CA -1.147 53.773 54.840 0.133 0.000 0.818 82 L CB 1.930 44.061 42.059 0.120 0.000 1.259 82 L HN 0.440 nan 8.230 nan 0.000 0.418 83 V N -0.125 119.866 119.914 0.129 0.000 2.732 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 83 V C 0.467 176.651 176.094 0.150 0.000 1.053 83 V CA -0.626 61.761 62.300 0.144 0.000 0.957 83 V CB 1.471 33.374 31.823 0.133 0.000 1.018 83 V HN 0.942 nan 8.190 nan 0.000 0.452 84 N N 2.197 121.006 118.700 0.181 0.000 2.727 84 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 84 N C 0.361 175.962 175.510 0.152 0.000 1.048 84 N CA 1.154 54.305 53.050 0.168 0.000 0.714 84 N CB -1.198 37.378 38.487 0.148 0.000 0.959 84 N HN 1.498 nan 8.380 nan 0.000 0.544 85 G N -0.995 107.878 108.800 0.121 0.000 4.804 85 G HA2 0.367 4.327 3.960 -0.000 0.000 0.310 85 G HA3 0.367 4.327 3.960 -0.000 0.000 0.310 85 G C 0.130 174.928 174.900 -0.169 0.000 1.389 85 G CA -0.355 44.765 45.100 0.033 0.000 1.106 85 G HN 0.601 nan 8.290 nan 0.000 0.595 86 H N -0.880 118.272 119.070 0.137 0.000 3.540 86 H HA 0.254 4.810 4.556 -0.000 0.000 0.259 86 H C 0.695 176.095 175.328 0.121 0.000 1.197 86 H CA -0.188 55.945 56.048 0.141 0.000 1.136 86 H CB 1.149 30.981 29.762 0.117 0.000 1.605 86 H HN 0.221 nan 8.280 nan 0.000 0.657 87 S N 1.708 117.526 115.700 0.198 0.000 2.499 87 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 87 S C 0.156 174.832 174.600 0.126 0.000 1.219 87 S CA -0.546 57.743 58.200 0.149 0.000 1.062 87 S CB 0.727 64.001 63.200 0.124 0.000 0.978 87 S HN 0.215 nan 8.310 nan 0.000 0.489 88 M N 3.179 122.848 119.600 0.114 0.000 2.241 88 M HA 0.368 4.848 4.480 -0.000 0.000 0.335 88 M C -0.162 176.174 176.300 0.061 0.000 1.122 88 M CA -0.523 54.830 55.300 0.088 0.000 1.164 88 M CB 0.771 33.426 32.600 0.091 0.000 1.459 88 M HN 0.472 nan 8.290 nan 0.000 0.461 89 V N -0.591 119.344 119.914 0.035 0.000 2.735 89 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 89 V C -0.224 175.865 176.094 -0.008 0.000 1.061 89 V CA -0.883 61.430 62.300 0.021 0.000 0.913 89 V CB 1.670 33.508 31.823 0.025 0.000 1.005 89 V HN 0.864 nan 8.190 nan 0.000 0.428 90 S N 2.156 117.852 115.700 -0.006 0.000 2.549 90 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 90 S C 1.236 175.815 174.600 -0.035 0.000 1.321 90 S CA -0.043 58.142 58.200 -0.024 0.000 1.054 90 S CB 1.243 64.436 63.200 -0.013 0.000 0.899 90 S HN 1.923 nan 8.310 nan 0.000 0.497 91 V N 3.325 123.204 119.914 -0.058 0.000 2.720 91 V HA -0.051 4.069 4.120 -0.000 0.000 0.256 91 V C 1.918 177.986 176.094 -0.044 0.000 1.082 91 V CA 1.925 64.185 62.300 -0.066 0.000 1.101 91 V CB -1.446 30.321 31.823 -0.094 0.000 0.693 91 V HN 0.925 nan 8.190 nan 0.000 0.479 92 S N -0.616 115.065 115.700 -0.032 0.000 2.562 92 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 92 S C 0.922 175.517 174.600 -0.009 0.000 0.975 92 S CA 0.378 58.566 58.200 -0.020 0.000 0.918 92 S CB -0.858 62.332 63.200 -0.016 0.000 0.772 92 S HN 0.613 nan 8.310 nan 0.000 0.531 93 T N 5.179 119.729 114.554 -0.007 0.000 2.814 93 T HA 0.329 4.678 4.350 -0.000 0.000 0.297 93 T C -2.684 172.021 174.700 0.008 0.000 0.956 93 T CA -0.984 61.120 62.100 0.006 0.000 1.123 93 T CB 0.793 69.668 68.868 0.013 0.000 0.902 93 T HN 0.174 nan 8.240 nan 0.000 0.528 94 P HA 0.136 nan 4.420 nan 0.000 0.265 94 P C 1.034 178.348 177.300 0.024 0.000 1.193 94 P CA -0.185 62.925 63.100 0.017 0.000 0.765 94 P CB 0.502 32.220 31.700 0.030 0.000 0.823 95 I N 2.671 123.245 120.570 0.006 0.000 2.361 95 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 95 I C 1.832 177.991 176.117 0.070 0.000 1.133 95 I CA 1.868 63.181 61.300 0.021 0.000 1.413 95 I CB -0.032 37.952 38.000 -0.026 0.000 1.073 95 I HN 0.365 nan 8.210 nan 0.000 0.424 96 S N -0.380 115.358 115.700 0.062 0.000 2.402 96 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 96 S C 1.896 176.579 174.600 0.138 0.000 1.021 96 S CA 1.359 59.627 58.200 0.114 0.000 0.974 96 S CB -0.433 62.818 63.200 0.086 0.000 0.800 96 S HN 0.658 nan 8.310 nan 0.000 0.484 97 E N 1.033 121.287 120.200 0.091 0.000 2.072 97 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 97 E C 1.912 178.562 176.600 0.084 0.000 0.985 97 E CA 1.318 57.763 56.400 0.076 0.000 0.801 97 E CB -0.186 29.545 29.700 0.052 0.000 0.750 97 E HN 0.447 nan 8.360 nan 0.000 0.452 98 V N 0.826 120.796 119.914 0.093 0.000 2.332 98 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 98 V C 2.206 178.384 176.094 0.141 0.000 1.055 98 V CA 2.051 64.412 62.300 0.101 0.000 1.038 98 V CB -0.845 31.035 31.823 0.096 0.000 0.651 98 V HN 0.406 nan 8.190 nan 0.000 0.450 99 Y N 1.479 121.804 120.300 0.041 0.000 2.097 99 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 99 Y C 2.584 178.515 175.900 0.052 0.000 1.152 99 Y CA 1.996 60.125 58.100 0.048 0.000 1.136 99 Y CB -0.178 38.303 38.460 0.034 0.000 0.975 99 Y HN 0.240 nan 8.280 nan 0.000 0.498 100 E N -0.524 119.678 120.200 0.004 0.000 2.347 100 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 100 E C 2.284 178.840 176.600 -0.073 0.000 1.008 100 E CA 1.103 57.447 56.400 -0.093 0.000 0.852 100 E CB -0.320 29.392 29.700 0.021 0.000 0.783 100 E HN 0.625 nan 8.360 nan 0.000 0.505 101 S N -0.167 115.520 115.700 -0.022 0.000 2.483 101 S HA 0.086 4.555 4.470 -0.000 0.000 0.221 101 S C 1.355 175.956 174.600 0.002 0.000 1.030 101 S CA 0.100 58.299 58.200 -0.002 0.000 0.925 101 S CB 0.314 63.528 63.200 0.023 0.000 0.795 101 S HN -0.012 nan 8.310 nan 0.000 0.511 102 E N 1.459 121.661 120.200 0.005 0.000 2.641 102 E HA 0.158 4.508 4.350 -0.000 0.000 0.224 102 E C -0.232 176.402 176.600 0.056 0.000 0.951 102 E CA -0.044 56.384 56.400 0.047 0.000 1.102 102 E CB 0.526 30.278 29.700 0.086 0.000 1.091 102 E HN 0.783 nan 8.360 nan 0.000 0.507 103 K N 1.584 121.953 120.400 -0.052 0.000 2.414 103 K HA 0.096 4.415 4.320 -0.000 0.000 0.272 103 K C -0.043 176.609 176.600 0.088 0.000 0.993 103 K CA -0.157 56.108 56.287 -0.037 0.000 0.964 103 K CB 0.876 33.108 32.500 -0.446 0.000 0.925 103 K HN -0.302 nan 8.250 nan 0.000 0.487 104 D N 0.859 121.411 120.400 0.253 0.000 2.361 104 D HA -0.048 4.592 4.640 -0.000 0.000 0.239 104 D C 0.830 177.269 176.300 0.232 0.000 1.200 104 D CA -0.151 54.018 54.000 0.281 0.000 0.915 104 D CB 0.784 41.887 40.800 0.505 0.000 1.170 104 D HN 0.523 nan 8.370 nan 0.000 0.444 105 E N 0.759 121.106 120.200 0.246 0.000 2.267 105 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 105 E C 1.168 177.988 176.600 0.366 0.000 0.998 105 E CA 0.837 57.407 56.400 0.283 0.000 0.830 105 E CB -0.287 29.581 29.700 0.280 0.000 0.751 105 E HN 0.602 nan 8.360 nan 0.000 0.491 106 D N -0.985 119.658 120.400 0.405 0.000 2.355 106 D HA 0.012 4.651 4.640 -0.000 0.000 0.218 106 D C 1.384 177.744 176.300 0.100 0.000 1.004 106 D CA 0.950 55.042 54.000 0.152 0.000 0.880 106 D CB 0.004 40.929 40.800 0.208 0.000 0.911 106 D HN 0.179 nan 8.370 nan 0.000 0.528 107 G N -0.892 108.003 108.800 0.158 0.000 2.213 107 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.236 107 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.236 107 G C 0.018 175.003 174.900 0.142 0.000 0.991 107 G CA -0.061 45.088 45.100 0.082 0.000 0.629 107 G HN 0.287 nan 8.290 nan 0.000 0.517 108 F N 0.151 120.238 119.950 0.229 0.000 2.418 108 F HA 0.643 5.170 4.527 -0.000 0.000 0.341 108 F C 0.670 176.588 175.800 0.197 0.000 1.120 108 F CA -0.745 57.329 58.000 0.123 0.000 1.232 108 F CB 1.151 40.036 39.000 -0.192 0.000 1.175 108 F HN 0.089 nan 8.300 nan 0.000 0.569 109 L N 4.368 125.826 121.223 0.391 0.000 2.260 109 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 109 L C -1.351 175.596 176.870 0.128 0.000 1.057 109 L CA -0.405 54.626 54.840 0.318 0.000 0.811 109 L CB -0.285 41.986 42.059 0.353 0.000 1.184 109 L HN 0.366 nan 8.230 nan 0.000 0.429 110 Y N 5.983 126.396 120.300 0.188 0.000 2.313 110 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 110 Y C 0.239 176.203 175.900 0.106 0.000 1.071 110 Y CA -0.259 57.914 58.100 0.122 0.000 1.169 110 Y CB 1.310 39.837 38.460 0.110 0.000 1.192 110 Y HN 0.491 nan 8.280 nan 0.000 0.487 111 M N 4.395 124.120 119.600 0.207 0.000 2.446 111 M HA 0.634 5.113 4.480 -0.000 0.000 0.294 111 M C -1.317 175.086 176.300 0.171 0.000 1.158 111 M CA -1.163 54.243 55.300 0.178 0.000 0.899 111 M CB 2.461 35.150 32.600 0.149 0.000 1.687 111 M HN 0.399 nan 8.290 nan 0.000 0.455 112 V N -0.213 119.799 119.914 0.163 0.000 2.914 112 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 112 V C -1.567 174.653 176.094 0.208 0.000 1.084 112 V CA -0.723 61.648 62.300 0.120 0.000 0.963 112 V CB 1.756 33.643 31.823 0.107 0.000 1.025 112 V HN 0.843 nan 8.190 nan 0.000 0.432 113 Y N 1.249 121.664 120.300 0.192 0.000 2.446 113 Y HA 1.010 5.560 4.550 -0.000 0.000 0.345 113 Y C -0.245 175.788 175.900 0.222 0.000 0.984 113 Y CA -0.840 57.398 58.100 0.230 0.000 1.058 113 Y CB 1.706 40.264 38.460 0.164 0.000 1.220 113 Y HN 1.133 nan 8.280 nan 0.000 0.455 114 A N 1.637 124.688 122.820 0.385 0.000 2.539 114 A HA 0.745 5.065 4.320 -0.000 0.000 0.296 114 A C -0.660 177.143 177.584 0.364 0.000 1.073 114 A CA -0.533 51.640 52.037 0.227 0.000 0.700 114 A CB 1.098 20.015 19.000 -0.138 0.000 1.296 114 A HN 1.177 nan 8.150 nan 0.000 0.405 115 S N 0.192 116.064 115.700 0.287 0.000 2.617 115 S HA 0.257 4.727 4.470 -0.000 0.000 0.269 115 S C 0.947 175.759 174.600 0.353 0.000 1.292 115 S CA 0.349 58.740 58.200 0.319 0.000 1.010 115 S CB 1.134 64.465 63.200 0.219 0.000 0.944 115 S HN 0.879 nan 8.310 nan 0.000 0.536 116 Q N 0.442 120.493 119.800 0.419 0.000 2.135 116 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 116 Q C 1.482 177.655 176.000 0.288 0.000 0.981 116 Q CA 2.091 58.184 55.803 0.484 0.000 0.856 116 Q CB -0.214 28.738 28.738 0.357 0.000 0.902 116 Q HN 0.872 nan 8.270 nan 0.000 0.425 117 E N -0.366 119.954 120.200 0.199 0.000 2.017 117 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 117 E C 2.049 178.709 176.600 0.099 0.000 0.997 117 E CA 2.013 58.492 56.400 0.130 0.000 0.804 117 E CB -0.493 29.271 29.700 0.106 0.000 0.757 117 E HN 0.327 nan 8.360 nan 0.000 0.448 118 T N 0.652 115.269 114.554 0.104 0.000 2.699 118 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 118 T C 1.615 176.312 174.700 -0.005 0.000 1.036 118 T CA 1.413 63.552 62.100 0.065 0.000 1.147 118 T CB -0.509 68.415 68.868 0.093 0.000 0.862 118 T HN 0.169 nan 8.240 nan 0.000 0.446 119 F N 1.690 121.522 119.950 -0.197 0.000 2.234 119 F HA 0.082 4.608 4.527 -0.000 0.000 0.299 119 F C 2.299 177.951 175.800 -0.248 0.000 1.087 119 F CA 1.157 58.926 58.000 -0.384 0.000 1.340 119 F CB -0.574 37.906 39.000 -0.867 0.000 1.031 119 F HN 0.162 nan 8.300 nan 0.000 0.500 120 G N 0.872 109.666 108.800 -0.010 0.000 2.394 120 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.214 120 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.214 120 G C 1.461 176.304 174.900 -0.094 0.000 1.176 120 G CA 0.987 46.078 45.100 -0.016 0.000 0.786 120 G HN 0.450 nan 8.290 nan 0.000 0.533 121 M N 0.043 119.607 119.600 -0.061 0.000 2.476 121 M HA 0.388 4.868 4.480 -0.000 0.000 0.262 121 M C 1.213 177.456 176.300 -0.096 0.000 1.079 121 M CA 0.395 55.661 55.300 -0.057 0.000 1.104 121 M CB -0.322 32.267 32.600 -0.018 0.000 1.409 121 M HN -0.067 nan 8.290 nan 0.000 0.467 122 K N 0.000 120.306 120.400 -0.157 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 122 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543