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 3g6e_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N -0.151 120.249 120.400 -0.001 0.000 2.314 2 K HA 0.192 4.512 4.320 0.000 0.000 0.198 2 K C 0.246 176.846 176.600 -0.001 0.000 1.045 2 K CA 0.070 56.356 56.287 -0.001 0.000 0.988 2 K CB -0.305 32.195 32.500 -0.000 0.000 0.783 2 K HN 0.622 nan 8.250 nan 0.000 0.484 3 Q N 1.986 121.786 119.800 -0.001 0.000 2.271 3 Q HA 0.056 4.396 4.340 0.000 0.000 0.273 3 Q C -1.986 174.013 176.000 -0.001 0.000 1.051 3 Q CA -1.576 54.226 55.803 -0.001 0.000 0.901 3 Q CB 1.062 29.799 28.738 -0.001 0.000 1.174 3 Q HN 0.060 nan 8.270 nan 0.000 0.385 4 P HA -0.211 nan 4.420 nan 0.000 0.216 4 P C 0.313 177.612 177.300 -0.002 0.000 1.150 4 P CA 1.193 64.292 63.100 -0.002 0.000 0.843 4 P CB 0.340 32.039 31.700 -0.001 0.000 0.787 5 D N -0.813 119.586 120.400 -0.002 0.000 2.117 5 D HA -0.125 4.515 4.640 0.000 0.000 0.197 5 D C 1.807 178.105 176.300 -0.003 0.000 0.987 5 D CA 1.132 55.130 54.000 -0.002 0.000 0.829 5 D CB -0.329 40.470 40.800 -0.002 0.000 0.961 5 D HN 0.177 nan 8.370 nan 0.000 0.460 6 K N 0.058 120.457 120.400 -0.003 0.000 2.217 6 K HA -0.043 4.277 4.320 0.000 0.000 0.202 6 K C 2.059 178.656 176.600 -0.005 0.000 1.051 6 K CA 0.529 56.814 56.287 -0.003 0.000 0.952 6 K CB 0.130 32.628 32.500 -0.003 0.000 0.736 6 K HN 0.134 nan 8.250 nan 0.000 0.453 7 Q N 0.685 120.482 119.800 -0.005 0.000 2.046 7 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 7 Q C 2.046 178.041 176.000 -0.008 0.000 0.975 7 Q CA 1.391 57.190 55.803 -0.006 0.000 0.836 7 Q CB -0.075 28.660 28.738 -0.005 0.000 0.896 7 Q HN 0.294 nan 8.270 nan 0.000 0.428 8 R N 0.521 121.017 120.500 -0.007 0.000 2.115 8 R HA -0.044 4.296 4.340 0.000 0.000 0.226 8 R C 2.338 178.633 176.300 -0.009 0.000 1.100 8 R CA 0.824 56.920 56.100 -0.008 0.000 0.980 8 R CB -0.105 30.192 30.300 -0.006 0.000 0.875 8 R HN 0.135 nan 8.270 nan 0.000 0.445 9 K N 1.087 121.482 120.400 -0.008 0.000 2.002 9 K HA -0.146 4.174 4.320 0.000 0.000 0.209 9 K C 2.096 178.689 176.600 -0.011 0.000 1.048 9 K CA 2.031 58.313 56.287 -0.008 0.000 0.930 9 K CB -0.065 32.431 32.500 -0.006 0.000 0.714 9 K HN 0.182 nan 8.250 nan 0.000 0.438 10 S N 0.354 116.047 115.700 -0.012 0.000 2.419 10 S HA -0.170 4.300 4.470 0.000 0.000 0.233 10 S C 1.887 176.473 174.600 -0.023 0.000 1.016 10 S CA 1.024 59.214 58.200 -0.015 0.000 0.974 10 S CB -0.193 62.999 63.200 -0.014 0.000 0.786 10 S HN 0.414 nan 8.310 nan 0.000 0.492 11 Q N 0.591 120.378 119.800 -0.021 0.000 2.123 11 Q HA 0.181 4.521 4.340 0.000 0.000 0.196 11 Q C 2.510 178.493 176.000 -0.028 0.000 0.958 11 Q CA 0.707 56.495 55.803 -0.026 0.000 0.841 11 Q CB -0.076 28.649 28.738 -0.021 0.000 0.915 11 Q HN 0.512 nan 8.270 nan 0.000 0.455 12 R N 0.285 120.772 120.500 -0.021 0.000 2.148 12 R HA 0.038 4.378 4.340 0.000 0.000 0.223 12 R C 1.300 177.587 176.300 -0.021 0.000 1.088 12 R CA 0.751 56.839 56.100 -0.020 0.000 0.985 12 R CB 0.232 30.523 30.300 -0.014 0.000 0.880 12 R HN 0.055 nan 8.270 nan 0.000 0.451 13 R N -0.042 120.446 120.500 -0.020 0.000 2.468 13 R HA 0.272 4.612 4.340 0.000 0.000 0.280 13 R C -0.271 176.017 176.300 -0.021 0.000 0.963 13 R CA -0.277 55.812 56.100 -0.017 0.000 1.083 13 R CB 1.212 31.505 30.300 -0.011 0.000 1.200 13 R HN -0.002 nan 8.270 nan 0.000 0.541 14 A N 2.712 125.512 122.820 -0.033 0.000 2.477 14 A HA 0.281 4.601 4.320 0.000 0.000 0.246 14 A C -2.133 175.422 177.584 -0.048 0.000 1.078 14 A CA -1.046 50.962 52.037 -0.049 0.000 0.770 14 A CB 0.024 18.981 19.000 -0.072 0.000 1.011 14 A HN -0.038 nan 8.150 nan 0.000 0.494 15 P HA 0.114 nan 4.420 nan 0.000 0.269 15 P C 1.085 178.376 177.300 -0.015 0.000 1.215 15 P CA -0.423 62.689 63.100 0.020 0.000 0.780 15 P CB 0.458 32.235 31.700 0.129 0.000 0.898 16 L N 1.366 122.600 121.223 0.018 0.000 2.064 16 L HA -0.296 4.044 4.340 0.000 0.000 0.216 16 L C 2.519 179.333 176.870 -0.094 0.000 1.077 16 L CA 1.810 56.624 54.840 -0.044 0.000 0.766 16 L CB -0.855 41.192 42.059 -0.020 0.000 0.890 16 L HN 0.670 nan 8.230 nan 0.000 0.435 17 H N -0.824 118.211 119.070 -0.058 0.000 2.462 17 H HA -0.089 4.467 4.556 0.000 0.000 0.292 17 H C 1.571 176.943 175.328 0.072 0.000 1.049 17 H CA 1.246 57.325 56.048 0.051 0.000 1.334 17 H CB -0.285 29.533 29.762 0.093 0.000 1.404 17 H HN 0.479 nan 8.280 nan 0.000 0.544 18 E N 0.690 120.531 120.200 -0.599 0.000 2.435 18 E HA 0.043 4.393 4.350 0.000 0.000 0.195 18 E C 1.822 178.306 176.600 -0.194 0.000 1.029 18 E CA -0.175 55.975 56.400 -0.416 0.000 0.865 18 E CB 0.242 29.693 29.700 -0.414 0.000 0.833 18 E HN 0.451 nan 8.360 nan 0.000 0.510 19 R N -0.103 120.275 120.500 -0.203 0.000 2.313 19 R HA 0.015 4.355 4.340 0.000 0.000 0.199 19 R C 1.496 177.706 176.300 -0.150 0.000 0.958 19 R CA 0.226 56.226 56.100 -0.168 0.000 1.047 19 R CB 0.079 30.273 30.300 -0.178 0.000 0.955 19 R HN 0.247 nan 8.270 nan 0.000 0.481 20 H N 1.627 120.662 119.070 -0.059 0.000 2.423 20 H HA -0.081 4.475 4.556 0.000 0.000 0.297 20 H C 1.806 177.109 175.328 -0.041 0.000 1.075 20 H CA 1.252 57.275 56.048 -0.041 0.000 1.342 20 H CB 0.264 30.009 29.762 -0.029 0.000 1.395 20 H HN 0.261 nan 8.280 nan 0.000 0.530 21 K N 0.942 121.380 120.400 0.063 0.000 2.439 21 K HA -0.073 4.247 4.320 0.000 0.000 0.197 21 K C 1.349 177.951 176.600 0.003 0.000 1.041 21 K CA 0.882 57.182 56.287 0.022 0.000 0.970 21 K CB 0.054 32.554 32.500 0.001 0.000 0.773 21 K HN 0.301 nan 8.250 nan 0.000 0.479 22 Q N 1.098 120.893 119.800 -0.009 0.000 2.424 22 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 22 Q C 1.083 177.077 176.000 -0.011 0.000 0.933 22 Q CA 0.623 56.416 55.803 -0.018 0.000 0.929 22 Q CB 0.759 29.476 28.738 -0.035 0.000 1.037 22 Q HN 0.332 nan 8.270 nan 0.000 0.511 23 V N -1.947 117.968 119.914 0.001 0.000 2.982 23 V HA 0.349 4.469 4.120 0.000 0.000 0.368 23 V C -0.049 176.052 176.094 0.011 0.000 1.350 23 V CA -0.529 61.773 62.300 0.004 0.000 1.251 23 V CB -0.299 31.527 31.823 0.006 0.000 1.284 23 V HN 0.055 nan 8.190 nan 0.000 0.533 24 R N 1.500 122.005 120.500 0.009 0.000 2.349 24 R HA 0.843 5.183 4.340 0.000 0.000 0.299 24 R C -0.091 176.211 176.300 0.003 0.000 1.027 24 R CA 0.355 56.458 56.100 0.005 0.000 0.958 24 R CB 1.897 32.199 30.300 0.004 0.000 1.047 24 R HN 0.579 nan 8.270 nan 0.000 0.468 25 A N 1.627 124.447 122.820 0.001 0.000 2.413 25 A HA 0.435 4.755 4.320 0.000 0.000 0.307 25 A C -0.364 177.223 177.584 0.005 0.000 1.087 25 A CA -0.612 51.428 52.037 0.004 0.000 0.750 25 A CB 1.885 20.887 19.000 0.005 0.000 1.296 25 A HN 0.561 nan 8.150 nan 0.000 0.423 26 T N 1.002 115.562 114.554 0.009 0.000 2.926 26 T HA 0.453 4.803 4.350 0.000 0.000 0.307 26 T C 0.019 174.729 174.700 0.016 0.000 1.059 26 T CA 0.188 62.296 62.100 0.013 0.000 1.122 26 T CB -0.451 68.426 68.868 0.015 0.000 0.972 26 T HN 0.393 nan 8.240 nan 0.000 0.545 27 L N 3.444 124.680 121.223 0.023 0.000 2.399 27 L HA 0.431 4.771 4.340 0.000 0.000 0.265 27 L C 1.136 178.028 176.870 0.036 0.000 1.089 27 L CA -0.876 53.984 54.840 0.033 0.000 0.802 27 L CB 1.480 43.569 42.059 0.050 0.000 1.180 27 L HN 0.777 nan 8.230 nan 0.000 0.454 28 S N 0.852 116.576 115.700 0.040 0.000 2.617 28 S HA 0.243 4.713 4.470 0.000 0.000 0.259 28 S C 1.141 175.762 174.600 0.036 0.000 1.301 28 S CA -0.100 58.120 58.200 0.035 0.000 0.984 28 S CB 1.098 64.319 63.200 0.034 0.000 0.954 28 S HN 0.702 nan 8.310 nan 0.000 0.572 29 A N 0.801 123.637 122.820 0.026 0.000 1.883 29 A HA -0.132 4.188 4.320 0.000 0.000 0.217 29 A C 1.831 179.427 177.584 0.020 0.000 1.186 29 A CA 1.846 53.895 52.037 0.021 0.000 0.624 29 A CB -1.208 17.801 19.000 0.014 0.000 0.822 29 A HN 0.880 nan 8.150 nan 0.000 0.444 30 D N -0.062 120.351 120.400 0.021 0.000 2.144 30 D HA -0.089 4.551 4.640 0.000 0.000 0.200 30 D C 1.908 178.222 176.300 0.023 0.000 0.978 30 D CA 1.056 55.064 54.000 0.014 0.000 0.833 30 D CB -0.278 40.530 40.800 0.015 0.000 0.961 30 D HN 0.471 nan 8.370 nan 0.000 0.470 31 L N 0.224 121.488 121.223 0.068 0.000 2.240 31 L HA 0.012 4.352 4.340 0.000 0.000 0.211 31 L C 2.527 179.496 176.870 0.165 0.000 1.106 31 L CA 0.515 55.447 54.840 0.153 0.000 0.793 31 L CB -0.071 42.095 42.059 0.179 0.000 0.927 31 L HN -0.109 nan 8.230 nan 0.000 0.446 32 R N -0.071 120.483 120.500 0.090 0.000 2.115 32 R HA -0.171 4.169 4.340 0.000 0.000 0.226 32 R C 2.159 178.486 176.300 0.045 0.000 1.100 32 R CA 1.180 57.325 56.100 0.074 0.000 0.980 32 R CB -0.031 30.296 30.300 0.045 0.000 0.875 32 R HN 0.200 nan 8.270 nan 0.000 0.445 33 E N 1.139 121.347 120.200 0.012 0.000 2.072 33 E HA -0.173 4.177 4.350 0.000 0.000 0.190 33 E C 1.693 178.249 176.600 -0.072 0.000 0.982 33 E CA 1.323 57.711 56.400 -0.021 0.000 0.803 33 E CB 0.072 29.757 29.700 -0.025 0.000 0.755 33 E HN 0.257 nan 8.360 nan 0.000 0.453 34 E N -1.437 118.682 120.200 -0.136 0.000 2.106 34 E HA -0.153 4.197 4.350 0.000 0.000 0.192 34 E C 0.999 177.297 176.600 -0.503 0.000 0.984 34 E CA 1.013 57.193 56.400 -0.366 0.000 0.806 34 E CB -0.011 29.361 29.700 -0.547 0.000 0.750 34 E HN 0.448 nan 8.360 nan 0.000 0.458 35 Y N -1.546 118.753 120.300 -0.001 0.000 2.444 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.249 35 Y C 1.255 177.154 175.900 -0.002 0.000 1.134 35 Y CA 0.137 58.236 58.100 -0.002 0.000 1.261 35 Y CB 1.475 39.934 38.460 -0.003 0.000 1.143 35 Y HN 0.144 nan 8.280 nan 0.000 0.523 36 G N 1.059 109.920 108.800 0.102 0.000 2.176 36 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 36 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 36 G C -0.183 174.757 174.900 0.066 0.000 1.024 36 G CA 0.095 45.233 45.100 0.064 0.000 0.755 36 G HN 0.407 nan 8.290 nan 0.000 0.507 37 Q N -2.101 117.749 119.800 0.083 0.000 2.458 37 Q HA 0.680 5.020 4.340 0.000 0.000 0.282 37 Q C 1.036 177.065 176.000 0.049 0.000 1.106 37 Q CA -0.966 54.872 55.803 0.058 0.000 0.814 37 Q CB 1.573 30.343 28.738 0.053 0.000 1.425 37 Q HN 0.177 nan 8.270 nan 0.000 0.437 38 R N 0.305 120.824 120.500 0.032 0.000 2.146 38 R HA 0.112 4.452 4.340 0.000 0.000 0.206 38 R C 0.077 176.390 176.300 0.023 0.000 1.049 38 R CA 0.777 56.893 56.100 0.027 0.000 1.029 38 R CB 0.523 30.835 30.300 0.019 0.000 0.949 38 R HN 0.685 nan 8.270 nan 0.000 0.471 39 N N -0.680 118.030 118.700 0.015 0.000 2.629 39 N HA 0.366 5.106 4.740 0.000 0.000 0.279 39 N C -1.612 173.893 175.510 -0.007 0.000 1.344 39 N CA -0.751 52.303 53.050 0.006 0.000 0.789 39 N CB 2.380 40.870 38.487 0.004 0.000 1.508 39 N HN -0.087 nan 8.380 nan 0.000 0.516 40 V N -0.452 119.452 119.914 -0.017 0.000 3.147 40 V HA 0.370 4.490 4.120 0.000 0.000 0.306 40 V C -1.026 175.050 176.094 -0.029 0.000 1.209 40 V CA -0.910 61.367 62.300 -0.038 0.000 1.023 40 V CB 2.430 34.212 31.823 -0.067 0.000 1.059 40 V HN 0.714 nan 8.190 nan 0.000 0.435 41 R N 3.113 123.591 120.500 -0.037 0.000 2.296 41 R HA 0.330 4.670 4.340 0.000 0.000 0.323 41 R C -0.924 175.363 176.300 -0.022 0.000 1.067 41 R CA -0.007 56.083 56.100 -0.018 0.000 0.946 41 R CB 0.574 30.855 30.300 -0.031 0.000 0.991 41 R HN 0.581 nan 8.270 nan 0.000 0.448 42 V N 6.201 126.110 119.914 -0.007 0.000 2.599 42 V HA 0.018 4.138 4.120 0.000 0.000 0.300 42 V C 0.926 177.015 176.094 -0.008 0.000 1.034 42 V CA 0.350 62.643 62.300 -0.011 0.000 1.115 42 V CB 0.389 32.208 31.823 -0.005 0.000 0.934 42 V HN 0.719 nan 8.190 nan 0.000 0.485 43 N N 2.075 120.765 118.700 -0.017 0.000 2.362 43 N HA 0.606 5.346 4.740 0.000 0.000 0.299 43 N C -0.375 175.128 175.510 -0.012 0.000 1.170 43 N CA -0.603 52.439 53.050 -0.015 0.000 0.825 43 N CB 2.145 40.616 38.487 -0.027 0.000 1.299 43 N HN 0.730 nan 8.380 nan 0.000 0.502 44 A N 0.236 123.050 122.820 -0.010 0.000 2.438 44 A HA 0.502 4.822 4.320 0.000 0.000 0.280 44 A C 1.073 178.654 177.584 -0.006 0.000 1.160 44 A CA 0.717 52.750 52.037 -0.007 0.000 0.821 44 A CB -0.695 18.300 19.000 -0.007 0.000 1.101 44 A HN 0.913 nan 8.150 nan 0.000 0.515 45 G N 2.375 111.172 108.800 -0.004 0.000 2.624 45 G HA2 -0.124 3.837 3.960 0.000 0.000 0.190 45 G HA3 -0.124 3.837 3.960 0.000 0.000 0.190 45 G C -0.183 174.714 174.900 -0.004 0.000 1.008 45 G CA -0.038 45.060 45.100 -0.004 0.000 0.731 45 G HN 0.651 nan 8.290 nan 0.000 0.478 46 D N 1.755 122.151 120.400 -0.007 0.000 2.362 46 D HA 0.508 5.148 4.640 0.000 0.000 0.242 46 D C 0.364 176.664 176.300 0.000 0.000 1.132 46 D CA 0.700 54.697 54.000 -0.006 0.000 0.907 46 D CB 1.097 41.890 40.800 -0.012 0.000 1.195 46 D HN 0.088 nan 8.370 nan 0.000 0.429 47 T N 0.780 115.336 114.554 0.004 0.000 2.837 47 T HA 0.492 4.842 4.350 0.000 0.000 0.285 47 T C -0.092 174.614 174.700 0.010 0.000 0.984 47 T CA -0.551 61.553 62.100 0.008 0.000 1.049 47 T CB 1.391 70.266 68.868 0.012 0.000 0.947 47 T HN 0.003 nan 8.240 nan 0.000 0.472 48 V N 2.875 122.795 119.914 0.010 0.000 2.962 48 V HA 0.545 4.665 4.120 0.000 0.000 0.313 48 V C -0.964 175.141 176.094 0.017 0.000 1.099 48 V CA -1.013 61.294 62.300 0.012 0.000 0.971 48 V CB 2.353 34.181 31.823 0.008 0.000 1.028 48 V HN 1.015 nan 8.190 nan 0.000 0.430 49 E N 3.168 123.381 120.200 0.022 0.000 2.210 49 E HA 0.645 4.995 4.350 0.000 0.000 0.266 49 E C -1.461 175.160 176.600 0.034 0.000 0.883 49 E CA -0.762 55.655 56.400 0.029 0.000 0.761 49 E CB 2.070 31.786 29.700 0.028 0.000 1.156 49 E HN 0.301 nan 8.360 nan 0.000 0.412 50 V N 5.116 125.058 119.914 0.048 0.000 2.439 50 V HA 0.028 4.149 4.120 0.000 0.000 0.271 50 V C 0.945 177.074 176.094 0.058 0.000 1.040 50 V CA -0.095 62.242 62.300 0.061 0.000 1.002 50 V CB 0.338 32.222 31.823 0.103 0.000 1.000 50 V HN 0.810 nan 8.190 nan 0.000 0.477 51 L N 3.717 124.968 121.223 0.047 0.000 2.556 51 L HA 0.242 4.582 4.340 0.000 0.000 0.226 51 L C 2.054 178.947 176.870 0.038 0.000 1.089 51 L CA 0.289 55.152 54.840 0.038 0.000 0.864 51 L CB -0.060 42.016 42.059 0.029 0.000 1.067 51 L HN 0.556 nan 8.230 nan 0.000 0.477 52 R N -0.392 120.136 120.500 0.047 0.000 2.350 52 R HA 0.271 4.611 4.340 0.000 0.000 0.199 52 R C 1.160 177.491 176.300 0.052 0.000 0.876 52 R CA 0.667 56.793 56.100 0.043 0.000 1.062 52 R CB -0.238 30.083 30.300 0.035 0.000 1.263 52 R HN 0.190 nan 8.270 nan 0.000 0.641 53 G N 0.988 109.839 108.800 0.085 0.000 2.467 53 G HA2 -0.093 3.867 3.960 0.000 0.000 0.243 53 G HA3 -0.093 3.867 3.960 0.000 0.000 0.243 53 G C 0.340 175.273 174.900 0.056 0.000 1.521 53 G CA 0.016 45.177 45.100 0.103 0.000 1.055 53 G HN 0.024 nan 8.290 nan 0.000 0.553 54 D N -0.796 119.619 120.400 0.025 0.000 2.347 54 D HA 0.037 4.677 4.640 0.000 0.000 0.213 54 D C 1.426 177.498 176.300 -0.380 0.000 0.985 54 D CA 0.511 54.390 54.000 -0.203 0.000 0.879 54 D CB 0.095 40.693 40.800 -0.337 0.000 0.919 54 D HN 0.219 nan 8.370 nan 0.000 0.526 55 F N 0.824 120.775 119.950 0.002 0.000 2.639 55 F HA 0.321 4.848 4.527 0.000 0.000 0.300 55 F C 1.041 176.843 175.800 0.003 0.000 1.109 55 F CA -0.594 57.407 58.000 0.002 0.000 1.335 55 F CB -0.080 38.921 39.000 0.002 0.000 1.014 55 F HN -0.244 nan 8.300 nan 0.000 0.537 56 A N 0.483 123.360 122.820 0.096 0.000 2.545 56 A HA 0.409 4.729 4.320 0.000 0.000 0.253 56 A C 1.469 179.082 177.584 0.050 0.000 1.074 56 A CA 1.024 53.101 52.037 0.067 0.000 0.760 56 A CB -0.732 18.289 19.000 0.034 0.000 1.005 56 A HN 0.925 nan 8.150 nan 0.000 0.506 57 G N 1.858 110.691 108.800 0.055 0.000 2.238 57 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 57 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 57 G C 0.078 175.009 174.900 0.051 0.000 0.996 57 G CA 0.191 45.316 45.100 0.042 0.000 0.632 57 G HN 0.783 nan 8.290 nan 0.000 0.503 58 E N 1.180 121.427 120.200 0.078 0.000 2.331 58 E HA 0.461 4.811 4.350 0.000 0.000 0.272 58 E C -0.159 176.478 176.600 0.061 0.000 1.036 58 E CA -0.144 56.305 56.400 0.081 0.000 0.864 58 E CB 0.911 30.691 29.700 0.133 0.000 1.035 58 E HN 0.457 nan 8.360 nan 0.000 0.408 59 E N 0.516 120.743 120.200 0.045 0.000 2.212 59 E HA 0.654 5.004 4.350 0.000 0.000 0.270 59 E C -0.278 176.336 176.600 0.023 0.000 0.956 59 E CA -0.763 55.656 56.400 0.031 0.000 0.825 59 E CB 2.109 31.824 29.700 0.026 0.000 1.167 59 E HN 0.629 nan 8.360 nan 0.000 0.400 60 G N 0.930 109.739 108.800 0.015 0.000 2.368 60 G HA2 0.111 4.071 3.960 0.000 0.000 0.293 60 G HA3 0.111 4.071 3.960 0.000 0.000 0.293 60 G C -1.541 173.362 174.900 0.004 0.000 1.467 60 G CA -0.771 44.332 45.100 0.006 0.000 0.804 60 G HN 0.418 nan 8.290 nan 0.000 0.535 61 E N -0.269 119.933 120.200 0.002 0.000 2.301 61 E HA 0.466 4.816 4.350 0.000 0.000 0.275 61 E C -0.125 176.477 176.600 0.003 0.000 1.030 61 E CA -0.556 55.846 56.400 0.003 0.000 0.852 61 E CB 1.537 31.239 29.700 0.004 0.000 1.060 61 E HN 0.230 nan 8.360 nan 0.000 0.401 62 V N 6.635 126.552 119.914 0.004 0.000 2.439 62 V HA -0.025 4.095 4.120 0.000 0.000 0.271 62 V C 1.206 177.307 176.094 0.012 0.000 1.040 62 V CA -0.098 62.206 62.300 0.008 0.000 1.002 62 V CB 0.511 32.335 31.823 0.001 0.000 1.000 62 V HN 0.711 nan 8.190 nan 0.000 0.477 63 I N 3.187 123.775 120.570 0.029 0.000 2.585 63 I HA 0.135 4.305 4.170 0.000 0.000 0.254 63 I C 0.882 177.018 176.117 0.031 0.000 1.129 63 I CA 0.932 62.254 61.300 0.037 0.000 1.455 63 I CB -0.624 37.408 38.000 0.055 0.000 1.111 63 I HN 0.724 nan 8.210 nan 0.000 0.433 64 N N -0.481 118.231 118.700 0.021 0.000 2.331 64 N HA 0.469 5.209 4.740 0.000 0.000 0.280 64 N C -1.563 173.874 175.510 -0.123 0.000 1.155 64 N CA -0.295 52.715 53.050 -0.066 0.000 0.822 64 N CB 2.541 40.952 38.487 -0.127 0.000 1.619 64 N HN -0.252 nan 8.380 nan 0.000 0.476 65 V N 1.995 121.840 119.914 -0.116 0.000 2.447 65 V HA 0.342 4.462 4.120 0.000 0.000 0.292 65 V C -1.115 174.909 176.094 -0.116 0.000 1.021 65 V CA -0.701 61.539 62.300 -0.101 0.000 0.850 65 V CB 1.291 33.090 31.823 -0.040 0.000 1.005 65 V HN 0.691 nan 8.190 nan 0.000 0.426 66 D N 3.952 124.263 120.400 -0.148 0.000 2.412 66 D HA 0.394 5.034 4.640 0.000 0.000 0.224 66 D C 0.872 177.115 176.300 -0.096 0.000 1.093 66 D CA -0.198 53.725 54.000 -0.127 0.000 0.850 66 D CB 1.646 42.353 40.800 -0.156 0.000 1.046 66 D HN 0.386 nan 8.370 nan 0.000 0.507 67 L N 2.626 123.793 121.223 -0.093 0.000 2.093 67 L HA -0.080 4.260 4.340 0.000 0.000 0.208 67 L C 1.782 178.596 176.870 -0.095 0.000 1.085 67 L CA 0.765 55.538 54.840 -0.111 0.000 0.755 67 L CB -0.116 41.843 42.059 -0.168 0.000 0.904 67 L HN 0.420 nan 8.230 nan 0.000 0.435 68 D N 0.600 120.953 120.400 -0.079 0.000 2.104 68 D HA -0.211 4.429 4.640 0.000 0.000 0.194 68 D C 1.968 178.238 176.300 -0.050 0.000 0.994 68 D CA 1.569 55.533 54.000 -0.060 0.000 0.830 68 D CB 0.152 40.922 40.800 -0.049 0.000 0.959 68 D HN 0.102 nan 8.370 nan 0.000 0.452 69 K N -0.821 119.550 120.400 -0.050 0.000 2.393 69 K HA 0.391 4.711 4.320 0.000 0.000 0.193 69 K C 0.484 177.061 176.600 -0.037 0.000 1.026 69 K CA 0.530 56.795 56.287 -0.037 0.000 1.064 69 K CB 0.543 33.025 32.500 -0.031 0.000 0.833 69 K HN 0.159 nan 8.250 nan 0.000 0.521 70 A N 1.026 123.816 122.820 -0.050 0.000 2.791 70 A HA -0.141 4.179 4.320 0.000 0.000 0.292 70 A C 0.190 177.752 177.584 -0.035 0.000 1.487 70 A CA 0.897 52.907 52.037 -0.046 0.000 0.760 70 A CB -2.499 16.478 19.000 -0.038 0.000 1.031 70 A HN 0.222 nan 8.150 nan 0.000 0.503 71 V N -2.835 117.052 119.914 -0.046 0.000 3.130 71 V HA 0.958 5.078 4.120 0.000 0.000 0.310 71 V C -0.054 176.000 176.094 -0.066 0.000 1.158 71 V CA -0.679 61.600 62.300 -0.036 0.000 1.029 71 V CB 2.239 34.055 31.823 -0.011 0.000 1.057 71 V HN 1.344 nan 8.190 nan 0.000 0.436 72 I N -0.845 119.706 120.570 -0.032 0.000 2.785 72 I HA 0.732 4.902 4.170 0.000 0.000 0.302 72 I C -1.064 175.103 176.117 0.082 0.000 1.069 72 I CA -0.705 60.572 61.300 -0.038 0.000 1.045 72 I CB 2.396 40.386 38.000 -0.016 0.000 1.236 72 I HN 0.668 nan 8.210 nan 0.000 0.429 73 H N 3.962 123.003 119.070 -0.047 0.000 2.504 73 H HA 0.646 5.202 4.556 0.000 0.000 0.322 73 H C -0.656 174.634 175.328 -0.064 0.000 1.055 73 H CA -0.818 55.192 56.048 -0.064 0.000 1.231 73 H CB 1.934 31.665 29.762 -0.052 0.000 1.417 73 H HN 0.418 nan 8.280 nan 0.000 0.472 74 V N 2.816 122.742 119.914 0.019 0.000 2.667 74 V HA 0.136 4.256 4.120 0.000 0.000 0.308 74 V C 0.610 176.669 176.094 -0.058 0.000 1.048 74 V CA -1.059 61.227 62.300 -0.023 0.000 0.928 74 V CB 2.198 33.995 31.823 -0.044 0.000 1.004 74 V HN 0.722 nan 8.190 nan 0.000 0.444 75 E N 2.599 122.778 120.200 -0.035 0.000 2.414 75 E HA 0.024 4.374 4.350 0.000 0.000 0.263 75 E C 0.146 176.716 176.600 -0.050 0.000 1.000 75 E CA 0.417 56.794 56.400 -0.038 0.000 0.914 75 E CB 0.229 29.920 29.700 -0.015 0.000 0.948 75 E HN 0.764 nan 8.360 nan 0.000 0.444 76 D N 1.430 121.798 120.400 -0.054 0.000 2.946 76 D HA -0.176 4.464 4.640 0.000 0.000 0.202 76 D C -0.404 175.851 176.300 -0.076 0.000 1.068 76 D CA 0.892 54.871 54.000 -0.035 0.000 1.011 76 D CB -0.974 39.831 40.800 0.009 0.000 1.105 76 D HN 0.227 nan 8.370 nan 0.000 0.425 77 V N 2.219 122.003 119.914 -0.218 0.000 2.162 77 V HA 0.259 4.379 4.120 0.000 0.000 0.255 77 V C 0.989 176.753 176.094 -0.551 0.000 1.304 77 V CA 0.655 62.597 62.300 -0.596 0.000 1.198 77 V CB 0.445 31.910 31.823 -0.597 0.000 1.333 77 V HN 0.288 nan 8.190 nan 0.000 0.493 78 T N 1.504 115.868 114.554 -0.316 0.000 2.940 78 T HA 0.838 5.188 4.350 0.000 0.000 0.288 78 T C -0.725 173.986 174.700 0.019 0.000 1.045 78 T CA -0.868 61.141 62.100 -0.151 0.000 1.018 78 T CB 2.304 71.132 68.868 -0.067 0.000 1.151 78 T HN 0.160 nan 8.240 nan 0.000 0.529 79 L N 0.543 121.773 121.223 0.011 0.000 2.386 79 L HA 0.522 4.862 4.340 0.000 0.000 0.271 79 L C -0.249 176.639 176.870 0.030 0.000 0.993 79 L CA -0.829 54.050 54.840 0.066 0.000 0.819 79 L CB 2.287 44.375 42.059 0.047 0.000 1.294 79 L HN 0.821 nan 8.230 nan 0.000 0.414 80 E N 3.996 124.219 120.200 0.039 0.000 2.167 80 E HA 0.238 4.588 4.350 0.000 0.000 0.284 80 E C -0.631 175.978 176.600 0.014 0.000 1.016 80 E CA -0.513 55.900 56.400 0.021 0.000 0.817 80 E CB 0.985 30.699 29.700 0.023 0.000 1.080 80 E HN 0.385 nan 8.360 nan 0.000 0.397 81 K N 1.669 122.073 120.400 0.006 0.000 2.233 81 K HA 0.099 4.419 4.320 0.000 0.000 0.239 81 K C 1.170 177.773 176.600 0.005 0.000 1.064 81 K CA 0.078 56.367 56.287 0.004 0.000 0.884 81 K CB 0.476 32.976 32.500 -0.000 0.000 1.166 81 K HN 0.519 nan 8.250 nan 0.000 0.512 82 T N 0.477 115.034 114.554 0.004 0.000 2.904 82 T HA -0.125 4.225 4.350 0.000 0.000 0.267 82 T C 1.217 175.919 174.700 0.003 0.000 1.059 82 T CA 1.495 63.597 62.100 0.004 0.000 1.137 82 T CB -0.300 68.570 68.868 0.003 0.000 0.879 82 T HN 0.672 nan 8.240 nan 0.000 0.467 83 D N 1.144 121.545 120.400 0.002 0.000 2.312 83 D HA 0.146 4.786 4.640 0.000 0.000 0.211 83 D C 1.664 177.965 176.300 0.001 0.000 0.964 83 D CA 1.002 55.003 54.000 0.001 0.000 0.877 83 D CB -0.633 40.167 40.800 0.001 0.000 0.924 83 D HN 0.540 nan 8.370 nan 0.000 0.515 84 G N -0.108 108.694 108.800 0.002 0.000 2.211 84 G HA2 -0.252 3.708 3.960 0.000 0.000 0.201 84 G HA3 -0.252 3.708 3.960 0.000 0.000 0.201 84 G C -0.045 174.856 174.900 0.001 0.000 0.997 84 G CA -0.005 45.096 45.100 0.002 0.000 0.652 84 G HN 0.514 nan 8.290 nan 0.000 0.500 85 E N 1.197 121.396 120.200 -0.002 0.000 2.384 85 E HA 0.313 4.663 4.350 0.000 0.000 0.266 85 E C -0.267 176.328 176.600 -0.008 0.000 1.012 85 E CA -0.133 56.263 56.400 -0.005 0.000 0.901 85 E CB 0.276 29.972 29.700 -0.007 0.000 0.967 85 E HN 0.395 nan 8.360 nan 0.000 0.435 86 E N 3.721 123.913 120.200 -0.013 0.000 2.014 86 E HA 0.149 4.499 4.350 0.000 0.000 0.275 86 E C -0.500 176.075 176.600 -0.043 0.000 0.997 86 E CA -0.440 55.949 56.400 -0.019 0.000 0.804 86 E CB 1.137 30.829 29.700 -0.013 0.000 1.090 86 E HN 0.335 nan 8.360 nan 0.000 0.401 87 V N 1.313 121.196 119.914 -0.053 0.000 2.532 87 V HA 0.521 4.641 4.120 0.000 0.000 0.295 87 V C -2.259 173.744 176.094 -0.151 0.000 1.041 87 V CA -2.622 59.624 62.300 -0.091 0.000 0.926 87 V CB 1.199 32.982 31.823 -0.066 0.000 0.992 87 V HN 0.401 nan 8.190 nan 0.000 0.457 88 P HA 0.207 nan 4.420 nan 0.000 0.271 88 P C -0.873 176.228 177.300 -0.333 0.000 1.216 88 P CA -0.248 62.614 63.100 -0.397 0.000 0.776 88 P CB 0.837 32.071 31.700 -0.777 0.000 0.881 89 R N 4.881 125.207 120.500 -0.290 0.000 2.198 89 R HA 0.402 4.742 4.340 0.000 0.000 0.339 89 R C -2.475 173.743 176.300 -0.136 0.000 1.020 89 R CA -2.419 53.569 56.100 -0.187 0.000 0.864 89 R CB -0.671 29.496 30.300 -0.223 0.000 1.105 89 R HN 0.286 nan 8.270 nan 0.000 0.463 90 P HA 0.030 nan 4.420 nan 0.000 0.264 90 P C -0.902 176.417 177.300 0.031 0.000 1.193 90 P CA 0.213 63.367 63.100 0.090 0.000 0.763 90 P CB 0.581 32.346 31.700 0.109 0.000 0.810 91 L N 2.427 123.668 121.223 0.030 0.000 2.342 91 L HA 0.435 4.775 4.340 0.000 0.000 0.271 91 L C 0.475 177.354 176.870 0.016 0.000 1.008 91 L CA -0.838 54.010 54.840 0.014 0.000 0.818 91 L CB 1.676 43.733 42.059 -0.003 0.000 1.296 91 L HN 0.296 nan 8.230 nan 0.000 0.427 92 D N 0.641 121.051 120.400 0.018 0.000 2.264 92 D HA 0.049 4.689 4.640 0.000 0.000 0.250 92 D C 1.051 177.357 176.300 0.011 0.000 1.113 92 D CA -0.141 53.866 54.000 0.012 0.000 0.871 92 D CB 2.031 42.839 40.800 0.014 0.000 1.167 92 D HN 0.726 nan 8.370 nan 0.000 0.447 93 T N 0.102 114.660 114.554 0.005 0.000 2.977 93 T HA -0.163 4.187 4.350 0.000 0.000 0.271 93 T C 1.768 176.474 174.700 0.009 0.000 1.105 93 T CA 1.103 63.206 62.100 0.006 0.000 1.116 93 T CB 0.037 68.906 68.868 0.002 0.000 0.878 93 T HN 0.227 nan 8.240 nan 0.000 0.509 94 S N 1.565 117.271 115.700 0.010 0.000 2.447 94 S HA -0.025 4.445 4.470 0.000 0.000 0.233 94 S C 1.602 176.211 174.600 0.016 0.000 1.006 94 S CA 0.556 58.763 58.200 0.011 0.000 0.957 94 S CB -0.552 62.654 63.200 0.009 0.000 0.773 94 S HN 0.547 nan 8.310 nan 0.000 0.507 95 N N 0.707 119.419 118.700 0.020 0.000 2.268 95 N HA 0.233 4.973 4.740 0.000 0.000 0.204 95 N C -0.607 174.920 175.510 0.029 0.000 1.124 95 N CA 0.117 53.183 53.050 0.027 0.000 0.838 95 N CB 1.025 39.534 38.487 0.036 0.000 0.994 95 N HN 0.190 nan 8.380 nan 0.000 0.489 96 V N 0.253 120.180 119.914 0.022 0.000 3.001 96 V HA 0.463 4.583 4.120 0.000 0.000 0.314 96 V C -0.541 175.563 176.094 0.018 0.000 1.099 96 V CA -0.910 61.403 62.300 0.021 0.000 0.989 96 V CB 3.425 35.258 31.823 0.017 0.000 1.040 96 V HN -0.019 nan 8.190 nan 0.000 0.434 97 R N 2.307 122.818 120.500 0.019 0.000 2.575 97 R HA 0.664 5.004 4.340 0.000 0.000 0.293 97 R C -1.812 174.498 176.300 0.017 0.000 0.983 97 R CA -0.463 55.648 56.100 0.018 0.000 0.887 97 R CB 2.124 32.436 30.300 0.021 0.000 1.184 97 R HN 0.516 nan 8.270 nan 0.000 0.445 98 V N 4.067 123.990 119.914 0.015 0.000 2.455 98 V HA 0.111 4.231 4.120 0.000 0.000 0.273 98 V C 1.429 177.537 176.094 0.023 0.000 1.045 98 V CA 0.017 62.325 62.300 0.014 0.000 0.976 98 V CB 1.058 32.884 31.823 0.005 0.000 0.993 98 V HN 1.034 nan 8.190 nan 0.000 0.475 99 T N 0.186 114.754 114.554 0.023 0.000 3.042 99 T HA 0.156 4.506 4.350 0.000 0.000 0.245 99 T C 0.263 174.983 174.700 0.034 0.000 1.029 99 T CA 0.379 62.496 62.100 0.028 0.000 1.120 99 T CB 0.255 69.137 68.868 0.024 0.000 0.917 99 T HN 0.600 nan 8.240 nan 0.000 0.467 100 D N -0.500 119.916 120.400 0.028 0.000 2.857 100 D HA 0.584 5.224 4.640 0.000 0.000 0.227 100 D C -1.363 174.947 176.300 0.017 0.000 1.192 100 D CA -0.670 53.349 54.000 0.031 0.000 0.857 100 D CB 1.765 42.581 40.800 0.026 0.000 1.645 100 D HN 0.166 nan 8.370 nan 0.000 0.482 101 L N 1.704 122.936 121.223 0.016 0.000 2.334 101 L HA 0.479 4.819 4.340 0.000 0.000 0.270 101 L C -0.097 176.767 176.870 -0.011 0.000 1.018 101 L CA -0.838 53.992 54.840 -0.016 0.000 0.811 101 L CB 1.492 43.515 42.059 -0.061 0.000 1.271 101 L HN 0.415 nan 8.230 nan 0.000 0.443 102 D N 2.422 122.807 120.400 -0.025 0.000 2.454 102 D HA 0.242 4.882 4.640 0.000 0.000 0.225 102 D C -0.333 175.950 176.300 -0.029 0.000 1.081 102 D CA -0.270 53.719 54.000 -0.018 0.000 0.864 102 D CB 1.016 41.807 40.800 -0.016 0.000 1.040 102 D HN 0.421 nan 8.370 nan 0.000 0.517 103 L N 3.617 124.829 121.223 -0.018 0.000 2.978 103 L HA 0.227 4.567 4.340 0.000 0.000 0.239 103 L C 1.616 178.480 176.870 -0.010 0.000 1.293 103 L CA -0.224 54.603 54.840 -0.021 0.000 1.085 103 L CB 0.167 42.222 42.059 -0.006 0.000 1.432 103 L HN 0.297 nan 8.230 nan 0.000 0.512 104 E N 0.003 120.196 120.200 -0.011 0.000 2.204 104 E HA -0.135 4.215 4.350 0.000 0.000 0.194 104 E C 0.448 177.043 176.600 -0.009 0.000 0.989 104 E CA 0.594 56.990 56.400 -0.007 0.000 0.824 104 E CB 0.237 29.934 29.700 -0.006 0.000 0.756 104 E HN 0.361 nan 8.360 nan 0.000 0.477 105 D N 0.440 120.830 120.400 -0.017 0.000 2.308 105 D HA 0.009 4.649 4.640 0.000 0.000 0.251 105 D C 0.397 176.686 176.300 -0.018 0.000 1.127 105 D CA 0.143 54.132 54.000 -0.019 0.000 0.876 105 D CB 1.117 41.901 40.800 -0.028 0.000 1.176 105 D HN -0.068 nan 8.370 nan 0.000 0.446 106 E N 2.076 122.269 120.200 -0.013 0.000 2.208 106 E HA -0.108 4.242 4.350 0.000 0.000 0.193 106 E C 1.358 177.950 176.600 -0.013 0.000 0.988 106 E CA 0.780 57.175 56.400 -0.008 0.000 0.828 106 E CB 0.353 30.050 29.700 -0.005 0.000 0.763 106 E HN 0.463 nan 8.360 nan 0.000 0.478 107 K N 0.494 120.882 120.400 -0.020 0.000 2.103 107 K HA -0.041 4.279 4.320 0.000 0.000 0.204 107 K C 2.214 178.791 176.600 -0.039 0.000 1.052 107 K CA 0.526 56.797 56.287 -0.026 0.000 0.945 107 K CB 0.018 32.501 32.500 -0.028 0.000 0.722 107 K HN -0.051 nan 8.250 nan 0.000 0.443 108 R N 1.499 121.969 120.500 -0.050 0.000 2.090 108 R HA -0.134 4.206 4.340 0.000 0.000 0.228 108 R C 2.065 178.316 176.300 -0.081 0.000 1.110 108 R CA 1.389 57.445 56.100 -0.073 0.000 0.973 108 R CB 0.092 30.344 30.300 -0.081 0.000 0.869 108 R HN 0.217 nan 8.270 nan 0.000 0.440 109 E N -0.251 119.917 120.200 -0.054 0.000 2.072 109 E HA -0.150 4.200 4.350 0.000 0.000 0.191 109 E C 1.721 178.322 176.600 0.002 0.000 0.985 109 E CA 1.054 57.436 56.400 -0.030 0.000 0.801 109 E CB -0.031 29.672 29.700 0.005 0.000 0.750 109 E HN 0.429 nan 8.360 nan 0.000 0.452 110 A N 1.067 123.887 122.820 -0.001 0.000 1.930 110 A HA -0.143 4.177 4.320 0.000 0.000 0.217 110 A C 2.170 179.758 177.584 0.005 0.000 1.175 110 A CA 1.262 53.304 52.037 0.009 0.000 0.627 110 A CB -0.392 18.609 19.000 0.001 0.000 0.815 110 A HN 0.134 nan 8.150 nan 0.000 0.443 111 R N -0.872 119.617 120.500 -0.017 0.000 2.090 111 R HA 0.080 4.420 4.340 0.000 0.000 0.228 111 R C 1.989 178.277 176.300 -0.020 0.000 1.110 111 R CA 0.993 57.079 56.100 -0.023 0.000 0.973 111 R CB -0.279 29.994 30.300 -0.046 0.000 0.869 111 R HN 0.531 nan 8.270 nan 0.000 0.440 112 L N 0.103 121.298 121.223 -0.047 0.000 2.156 112 L HA -0.123 4.217 4.340 0.000 0.000 0.208 112 L C 1.653 178.602 176.870 0.132 0.000 1.095 112 L CA 1.341 56.140 54.840 -0.069 0.000 0.770 112 L CB -0.055 41.796 42.059 -0.346 0.000 0.914 112 L HN 0.226 nan 8.230 nan 0.000 0.439 113 E N -0.763 119.530 120.200 0.154 0.000 2.442 113 E HA -0.016 4.334 4.350 0.000 0.000 0.195 113 E C 0.660 177.316 176.600 0.093 0.000 1.030 113 E CA 0.009 56.519 56.400 0.182 0.000 0.869 113 E CB 0.365 30.161 29.700 0.160 0.000 0.857 113 E HN 0.365 nan 8.360 nan 0.000 0.505 114 S N 0.629 116.366 115.700 0.062 0.000 2.562 114 S HA 0.086 4.556 4.470 0.000 0.000 0.275 114 S C 0.780 175.402 174.600 0.037 0.000 1.281 114 S CA -0.621 57.602 58.200 0.038 0.000 1.045 114 S CB 1.535 64.748 63.200 0.023 0.000 0.962 114 S HN 0.202 nan 8.310 nan 0.000 0.503 115 E N 1.012 121.228 120.200 0.028 0.000 2.385 115 E HA -0.016 4.334 4.350 0.000 0.000 0.194 115 E C 0.589 177.199 176.600 0.018 0.000 1.013 115 E CA 0.526 56.940 56.400 0.024 0.000 0.866 115 E CB -0.112 29.599 29.700 0.019 0.000 0.832 115 E HN 0.691 nan 8.360 nan 0.000 0.500 116 D N 0.445 120.853 120.400 0.015 0.000 2.213 116 D HA -0.018 4.622 4.640 0.000 0.000 0.205 116 D C 0.128 176.434 176.300 0.009 0.000 0.961 116 D CA 0.786 54.792 54.000 0.011 0.000 0.853 116 D CB 0.268 41.074 40.800 0.009 0.000 0.967 116 D HN 0.210 nan 8.370 nan 0.000 0.496 117 D N -0.253 120.152 120.400 0.009 0.000 2.477 117 D HA 0.246 4.886 4.640 0.000 0.000 0.234 117 D C -0.825 175.477 176.300 0.004 0.000 1.048 117 D CA -0.344 53.659 54.000 0.004 0.000 0.959 117 D CB 2.563 43.363 40.800 -0.000 0.000 1.408 117 D HN -0.062 nan 8.370 nan 0.000 0.496 118 S N -0.153 115.545 115.700 -0.004 0.000 2.566 118 S HA 0.879 5.349 4.470 0.000 0.000 0.298 118 S C -0.520 174.063 174.600 -0.028 0.000 1.083 118 S CA -0.740 57.455 58.200 -0.009 0.000 0.978 118 S CB 2.028 65.225 63.200 -0.004 0.000 1.073 118 S HN 0.561 nan 8.310 nan 0.000 0.491 119 A N 0.000 122.793 122.820 -0.044 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 119 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486