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 1gu2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVTNAEKLVY KYTNIAHSAN PMYEAPSITD GKIFFNRKFK TPSGKEAACA DATA SEQUENCE SCHTNNPANV GKNIVTGKEI PPLAPRVNTK RFTDIDKVED EFTKHcNDIL DATA SEQUENCE GADcSPSEKA NFIAYLLTET KPTK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.338 176.300 0.064 0.000 2.045 1 D CA 0.000 54.045 54.000 0.074 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 0.192 120.115 119.914 0.015 0.000 2.392 2 V HA -0.214 3.889 4.120 -0.027 0.000 0.249 2 V C 2.308 178.377 176.094 -0.041 0.000 1.059 2 V CA 2.757 65.039 62.300 -0.030 0.000 1.051 2 V CB -1.024 30.778 31.823 -0.036 0.000 0.658 2 V HN 0.777 nan 8.190 nan 0.000 0.455 3 T N 0.439 114.986 114.554 -0.013 0.000 2.652 3 T HA -0.194 4.140 4.350 -0.027 0.000 0.267 3 T C 1.812 176.505 174.700 -0.013 0.000 1.039 3 T CA 1.804 63.900 62.100 -0.005 0.000 1.153 3 T CB -0.392 68.481 68.868 0.009 0.000 0.863 3 T HN 0.445 nan 8.240 nan 0.000 0.428 4 N N 1.347 120.049 118.700 0.002 0.000 2.188 4 N HA 0.049 4.773 4.740 -0.027 0.000 0.184 4 N C 2.120 177.569 175.510 -0.101 0.000 1.018 4 N CA 1.172 54.224 53.050 0.003 0.000 0.858 4 N CB -0.588 37.946 38.487 0.078 0.000 0.989 4 N HN 0.433 nan 8.380 nan 0.000 0.426 5 A N 1.255 123.950 122.820 -0.208 0.000 1.877 5 A HA -0.180 4.124 4.320 -0.027 0.000 0.216 5 A C 2.160 179.529 177.584 -0.359 0.000 1.186 5 A CA 1.586 53.297 52.037 -0.543 0.000 0.620 5 A CB -0.638 17.980 19.000 -0.636 0.000 0.822 5 A HN 0.398 nan 8.150 nan 0.000 0.443 6 E N -0.007 120.056 120.200 -0.228 0.000 2.058 6 E HA -0.235 4.098 4.350 -0.027 0.000 0.194 6 E C 1.951 178.427 176.600 -0.206 0.000 0.997 6 E CA 1.524 57.793 56.400 -0.218 0.000 0.801 6 E CB -0.126 29.521 29.700 -0.087 0.000 0.746 6 E HN 0.614 nan 8.360 nan 0.000 0.450 7 K N 0.154 120.540 120.400 -0.024 0.000 2.147 7 K HA -0.118 4.185 4.320 -0.027 0.000 0.205 7 K C 2.272 178.865 176.600 -0.012 0.000 1.049 7 K CA 0.942 57.299 56.287 0.116 0.000 0.936 7 K CB -0.092 32.454 32.500 0.076 0.000 0.722 7 K HN 0.233 nan 8.250 nan 0.000 0.446 8 L N 0.587 121.729 121.223 -0.136 0.000 2.141 8 L HA -0.176 4.148 4.340 -0.027 0.000 0.209 8 L C 2.272 179.045 176.870 -0.162 0.000 1.094 8 L CA 0.711 55.429 54.840 -0.203 0.000 0.763 8 L CB -0.393 41.580 42.059 -0.143 0.000 0.908 8 L HN -0.021 nan 8.230 nan 0.000 0.437 9 V N -0.799 118.988 119.914 -0.212 0.000 2.332 9 V HA -0.332 3.771 4.120 -0.027 0.000 0.248 9 V C 2.181 178.159 176.094 -0.194 0.000 1.055 9 V CA 1.948 64.127 62.300 -0.201 0.000 1.038 9 V CB -0.761 30.830 31.823 -0.388 0.000 0.651 9 V HN 0.352 nan 8.190 nan 0.000 0.450 10 Y N 0.451 120.742 120.300 -0.015 0.000 2.181 10 Y HA -0.230 4.304 4.550 -0.028 0.000 0.288 10 Y C 2.573 178.464 175.900 -0.015 0.000 1.146 10 Y CA 1.916 60.011 58.100 -0.009 0.000 1.164 10 Y CB -0.401 38.041 38.460 -0.030 0.000 0.982 10 Y HN 0.143 nan 8.280 nan 0.000 0.515 11 K N -0.146 120.285 120.400 0.052 0.000 2.009 11 K HA -0.238 4.066 4.320 -0.027 0.000 0.210 11 K C 1.717 178.290 176.600 -0.045 0.000 1.049 11 K CA 1.985 58.228 56.287 -0.072 0.000 0.929 11 K CB -0.474 31.868 32.500 -0.264 0.000 0.714 11 K HN 0.241 nan 8.250 nan 0.000 0.440 12 Y N 1.077 121.416 120.300 0.065 0.000 2.293 12 Y HA -0.108 4.422 4.550 -0.034 0.000 0.291 12 Y C 2.535 178.486 175.900 0.085 0.000 1.137 12 Y CA 1.294 59.425 58.100 0.051 0.000 1.202 12 Y CB -0.728 37.751 38.460 0.031 0.000 0.990 12 Y HN 0.143 nan 8.280 nan 0.000 0.537 13 T N 0.100 114.815 114.554 0.267 0.000 2.746 13 T HA -0.164 4.170 4.350 -0.027 0.000 0.267 13 T C 1.730 176.606 174.700 0.293 0.000 1.039 13 T CA 1.573 63.868 62.100 0.326 0.000 1.142 13 T CB -0.255 68.755 68.868 0.237 0.000 0.866 13 T HN 0.328 nan 8.240 nan 0.000 0.444 14 N N 1.074 119.901 118.700 0.211 0.000 2.188 14 N HA 0.071 4.794 4.740 -0.027 0.000 0.184 14 N C 1.887 177.506 175.510 0.182 0.000 1.018 14 N CA 0.767 53.932 53.050 0.192 0.000 0.858 14 N CB -0.404 38.161 38.487 0.130 0.000 0.989 14 N HN 0.386 nan 8.380 nan 0.000 0.426 15 I N 1.116 121.776 120.570 0.150 0.000 2.226 15 I HA -0.246 3.908 4.170 -0.027 0.000 0.245 15 I C 2.296 178.474 176.117 0.101 0.000 1.100 15 I CA 1.093 62.462 61.300 0.116 0.000 1.374 15 I CB -0.297 37.781 38.000 0.130 0.000 1.057 15 I HN 0.063 nan 8.210 nan 0.000 0.413 16 A N -0.201 122.689 122.820 0.116 0.000 1.902 16 A HA -0.286 4.018 4.320 -0.027 0.000 0.217 16 A C 2.345 180.021 177.584 0.153 0.000 1.181 16 A CA 1.749 53.804 52.037 0.030 0.000 0.623 16 A CB -1.095 17.799 19.000 -0.177 0.000 0.818 16 A HN 0.551 nan 8.150 nan 0.000 0.443 17 H N -0.555 118.633 119.070 0.196 0.000 2.423 17 H HA -0.087 4.453 4.556 -0.027 0.000 0.297 17 H C 2.349 177.735 175.328 0.097 0.000 1.075 17 H CA 1.568 57.724 56.048 0.180 0.000 1.342 17 H CB 0.075 29.930 29.762 0.156 0.000 1.395 17 H HN 0.514 nan 8.280 nan 0.000 0.530 18 S N -0.099 115.586 115.700 -0.024 0.000 2.368 18 S HA -0.083 4.370 4.470 -0.027 0.000 0.225 18 S C 2.292 176.841 174.600 -0.085 0.000 1.030 18 S CA 1.049 59.198 58.200 -0.086 0.000 0.999 18 S CB -0.322 62.879 63.200 0.001 0.000 0.844 18 S HN 0.572 nan 8.310 nan 0.000 0.459 19 A N 0.546 123.341 122.820 -0.042 0.000 2.021 19 A HA 0.254 4.557 4.320 -0.027 0.000 0.216 19 A C 1.112 178.669 177.584 -0.044 0.000 1.163 19 A CA 0.749 52.762 52.037 -0.040 0.000 0.676 19 A CB -0.201 18.779 19.000 -0.033 0.000 0.818 19 A HN 0.539 nan 8.150 nan 0.000 0.453 20 N N -1.140 117.538 118.700 -0.037 0.000 2.722 20 N HA 0.286 5.009 4.740 -0.027 0.000 0.242 20 N C -2.733 172.796 175.510 0.032 0.000 1.398 20 N CA -1.668 51.382 53.050 0.001 0.000 0.755 20 N CB 1.063 39.554 38.487 0.006 0.000 1.268 20 N HN -0.174 nan 8.380 nan 0.000 0.522 21 P HA -0.047 nan 4.420 nan 0.000 0.219 21 P C 1.390 178.764 177.300 0.123 0.000 1.146 21 P CA 1.188 64.224 63.100 -0.108 0.000 0.808 21 P CB 0.223 31.859 31.700 -0.107 0.000 0.779 22 M N -3.243 116.429 119.600 0.121 0.000 2.460 22 M HA -0.098 4.366 4.480 -0.027 0.000 0.263 22 M C 0.660 177.073 176.300 0.188 0.000 1.071 22 M CA 0.698 56.079 55.300 0.135 0.000 1.096 22 M CB -0.456 32.199 32.600 0.092 0.000 1.408 22 M HN -0.089 nan 8.290 nan 0.000 0.463 23 Y N 1.440 121.813 120.300 0.121 0.000 2.393 23 Y HA 0.019 4.551 4.550 -0.031 0.000 0.338 23 Y C 0.799 176.809 175.900 0.183 0.000 1.029 23 Y CA 0.475 58.646 58.100 0.118 0.000 1.239 23 Y CB 0.432 38.944 38.460 0.088 0.000 1.170 23 Y HN 0.117 nan 8.280 nan 0.000 0.515 24 E N 3.843 123.835 120.200 -0.347 0.000 2.421 24 E HA 0.391 4.724 4.350 -0.027 0.000 0.209 24 E C -0.565 175.791 176.600 -0.406 0.000 0.871 24 E CA 0.135 56.346 56.400 -0.315 0.000 1.064 24 E CB 0.814 30.385 29.700 -0.215 0.000 1.075 24 E HN 0.562 nan 8.360 nan 0.000 0.513 25 A N 1.598 124.055 122.820 -0.605 0.000 2.604 25 A HA 0.535 4.838 4.320 -0.027 0.000 0.295 25 A C -2.853 174.471 177.584 -0.433 0.000 1.067 25 A CA -1.309 50.503 52.037 -0.376 0.000 0.683 25 A CB 0.800 19.678 19.000 -0.203 0.000 1.281 25 A HN -0.182 nan 8.150 nan 0.000 0.407 26 P HA 0.263 nan 4.420 nan 0.000 0.269 26 P C -0.307 176.990 177.300 -0.005 0.000 1.209 26 P CA 0.163 63.271 63.100 0.012 0.000 0.776 26 P CB 0.889 32.607 31.700 0.030 0.000 0.876 27 S N 1.858 117.600 115.700 0.070 0.000 2.594 27 S HA 0.297 4.751 4.470 -0.027 0.000 0.322 27 S C 1.254 175.903 174.600 0.082 0.000 1.085 27 S CA -0.829 57.407 58.200 0.061 0.000 1.116 27 S CB -0.441 62.806 63.200 0.079 0.000 0.979 27 S HN 0.425 nan 8.310 nan 0.000 0.465 28 I N 2.881 123.495 120.570 0.073 0.000 2.493 28 I HA -0.008 4.146 4.170 -0.027 0.000 0.254 28 I C 1.806 177.969 176.117 0.076 0.000 1.160 28 I CA 1.142 62.509 61.300 0.112 0.000 1.445 28 I CB -0.953 37.123 38.000 0.128 0.000 1.086 28 I HN 0.471 nan 8.210 nan 0.000 0.433 29 T N 1.418 116.005 114.554 0.054 0.000 2.684 29 T HA -0.163 4.170 4.350 -0.027 0.000 0.267 29 T C 1.501 176.219 174.700 0.031 0.000 1.036 29 T CA 2.090 64.208 62.100 0.031 0.000 1.148 29 T CB -0.378 68.512 68.868 0.037 0.000 0.863 29 T HN 0.454 nan 8.240 nan 0.000 0.436 30 D N 0.659 121.097 120.400 0.064 0.000 2.178 30 D HA 0.008 4.631 4.640 -0.027 0.000 0.202 30 D C 2.350 178.724 176.300 0.124 0.000 0.974 30 D CA 1.026 55.081 54.000 0.092 0.000 0.841 30 D CB -0.742 40.120 40.800 0.102 0.000 0.953 30 D HN 0.474 nan 8.370 nan 0.000 0.478 31 G N 0.903 109.772 108.800 0.116 0.000 2.418 31 G HA2 -0.293 3.650 3.960 -0.027 0.000 0.217 31 G HA3 -0.293 3.650 3.960 -0.027 0.000 0.217 31 G C 1.563 176.517 174.900 0.091 0.000 1.158 31 G CA 0.833 46.058 45.100 0.208 0.000 0.771 31 G HN 0.269 nan 8.290 nan 0.000 0.545 32 K N 0.054 120.252 120.400 -0.337 0.000 2.057 32 K HA 0.041 4.345 4.320 -0.027 0.000 0.206 32 K C 2.464 179.031 176.600 -0.056 0.000 1.050 32 K CA 0.857 56.784 56.287 -0.600 0.000 0.935 32 K CB -0.242 31.894 32.500 -0.606 0.000 0.715 32 K HN 0.358 nan 8.250 nan 0.000 0.439 33 I N 0.606 121.196 120.570 0.033 0.000 2.226 33 I HA -0.260 3.893 4.170 -0.027 0.000 0.245 33 I C 2.215 178.431 176.117 0.166 0.000 1.100 33 I CA 1.126 62.480 61.300 0.090 0.000 1.374 33 I CB -0.285 37.766 38.000 0.085 0.000 1.057 33 I HN 0.193 nan 8.210 nan 0.000 0.413 34 F N 1.172 121.171 119.950 0.082 0.000 2.126 34 F HA -0.321 4.188 4.527 -0.030 0.000 0.299 34 F C 2.222 178.117 175.800 0.159 0.000 1.096 34 F CA 1.577 59.642 58.000 0.108 0.000 1.255 34 F CB -0.391 38.679 39.000 0.117 0.000 0.997 34 F HN 0.000 nan 8.300 nan 0.000 0.479 35 F N 1.452 121.455 119.950 0.088 0.000 2.186 35 F HA -0.141 4.379 4.527 -0.012 0.000 0.299 35 F C 2.003 177.793 175.800 -0.017 0.000 1.090 35 F CA 1.788 59.808 58.000 0.033 0.000 1.307 35 F CB -0.604 38.593 39.000 0.327 0.000 1.019 35 F HN 0.009 nan 8.300 nan 0.000 0.489 36 N N 0.099 118.777 118.700 -0.036 0.000 2.325 36 N HA -0.009 4.715 4.740 -0.027 0.000 0.182 36 N C 0.415 175.845 175.510 -0.133 0.000 1.088 36 N CA -0.067 52.905 53.050 -0.130 0.000 0.879 36 N CB 0.005 38.488 38.487 -0.006 0.000 0.983 36 N HN 0.215 nan 8.380 nan 0.000 0.471 37 R N 2.154 122.597 120.500 -0.096 0.000 2.489 37 R HA 0.049 4.373 4.340 -0.027 0.000 0.287 37 R C -0.454 175.768 176.300 -0.130 0.000 1.053 37 R CA 0.099 56.160 56.100 -0.065 0.000 1.036 37 R CB 0.484 30.786 30.300 0.003 0.000 0.966 37 R HN -0.136 nan 8.270 nan 0.000 0.432 38 K N 5.320 125.632 120.400 -0.147 0.000 2.312 38 K HA 0.132 4.435 4.320 -0.027 0.000 0.287 38 K C -0.633 175.882 176.600 -0.143 0.000 1.062 38 K CA -0.202 55.933 56.287 -0.255 0.000 0.934 38 K CB 0.452 32.836 32.500 -0.194 0.000 1.027 38 K HN 0.346 nan 8.250 nan 0.000 0.478 39 F N 0.272 120.161 119.950 -0.103 0.000 2.509 39 F HA 0.515 5.024 4.527 -0.029 0.000 0.334 39 F C -0.068 175.689 175.800 -0.071 0.000 1.060 39 F CA -1.475 56.473 58.000 -0.086 0.000 0.997 39 F CB 0.713 39.651 39.000 -0.105 0.000 1.271 39 F HN 0.118 nan 8.300 nan 0.000 0.488 40 K N 1.682 122.223 120.400 0.234 0.000 2.253 40 K HA 0.305 4.608 4.320 -0.027 0.000 0.277 40 K C -0.302 176.403 176.600 0.175 0.000 1.053 40 K CA -0.441 55.917 56.287 0.119 0.000 0.892 40 K CB 0.806 33.342 32.500 0.060 0.000 1.102 40 K HN 0.991 nan 8.250 nan 0.000 0.469 41 T N 1.485 116.120 114.554 0.135 0.000 2.828 41 T HA 0.193 4.526 4.350 -0.027 0.000 0.290 41 T C -1.704 173.026 174.700 0.051 0.000 1.019 41 T CA -1.480 60.688 62.100 0.115 0.000 1.031 41 T CB 0.843 69.763 68.868 0.088 0.000 1.001 41 T HN 0.361 nan 8.240 nan 0.000 0.531 42 P HA -0.145 nan 4.420 nan 0.000 0.216 42 P C 1.882 179.187 177.300 0.009 0.000 1.150 42 P CA 1.527 64.635 63.100 0.014 0.000 0.843 42 P CB -0.179 31.525 31.700 0.007 0.000 0.787 43 S N -2.047 113.658 115.700 0.008 0.000 2.447 43 S HA 0.059 4.513 4.470 -0.027 0.000 0.233 43 S C 1.831 176.430 174.600 -0.002 0.000 1.006 43 S CA 1.167 59.367 58.200 0.001 0.000 0.957 43 S CB -1.209 61.989 63.200 -0.002 0.000 0.773 43 S HN 0.321 nan 8.310 nan 0.000 0.507 44 G N 0.425 109.225 108.800 0.001 0.000 2.213 44 G HA2 -0.260 3.683 3.960 -0.027 0.000 0.226 44 G HA3 -0.260 3.683 3.960 -0.027 0.000 0.226 44 G C 0.061 174.951 174.900 -0.017 0.000 0.992 44 G CA 0.113 45.210 45.100 -0.005 0.000 0.632 44 G HN 0.778 nan 8.290 nan 0.000 0.511 45 K N 1.966 122.353 120.400 -0.022 0.000 2.326 45 K HA 0.489 4.792 4.320 -0.027 0.000 0.275 45 K C 0.488 177.048 176.600 -0.068 0.000 1.018 45 K CA 0.011 56.271 56.287 -0.044 0.000 0.962 45 K CB 0.287 32.761 32.500 -0.043 0.000 0.953 45 K HN 0.415 nan 8.250 nan 0.000 0.475 46 E N 1.431 121.566 120.200 -0.108 0.000 2.343 46 E HA 0.491 4.825 4.350 -0.027 0.000 0.269 46 E C -0.878 175.539 176.600 -0.304 0.000 1.047 46 E CA -0.622 55.664 56.400 -0.190 0.000 0.874 46 E CB 1.445 31.042 29.700 -0.172 0.000 1.033 46 E HN 0.663 nan 8.360 nan 0.000 0.409 47 A N 1.202 123.665 122.820 -0.594 0.000 2.593 47 A HA 0.859 5.163 4.320 -0.027 0.000 0.290 47 A C -1.547 175.260 177.584 -1.295 0.000 1.126 47 A CA -0.316 51.277 52.037 -0.739 0.000 0.695 47 A CB 1.855 20.535 19.000 -0.534 0.000 1.290 47 A HN 0.606 nan 8.150 nan 0.000 0.414 48 A N -1.059 121.265 122.820 -0.827 0.000 2.566 48 A HA 0.561 4.864 4.320 -0.027 0.000 0.292 48 A C 0.765 178.168 177.584 -0.302 0.000 1.112 48 A CA 0.113 51.781 52.037 -0.614 0.000 0.707 48 A CB 0.139 18.884 19.000 -0.424 0.000 1.302 48 A HN 1.444 nan 8.150 nan 0.000 0.409 49 C N 0.237 119.410 119.300 -0.213 0.000 2.401 49 C HA -0.044 4.399 4.460 -0.027 0.000 0.276 49 C C 2.967 177.749 174.990 -0.346 0.000 1.233 49 C CA 1.631 60.537 59.018 -0.186 0.000 1.753 49 C CB -1.608 25.999 27.740 -0.222 0.000 2.029 49 C HN 0.967 nan 8.230 nan 0.000 0.478 50 A N 0.591 122.996 122.820 -0.692 0.000 2.125 50 A HA -0.108 4.196 4.320 -0.027 0.000 0.219 50 A C 2.185 179.636 177.584 -0.222 0.000 1.156 50 A CA 1.823 53.543 52.037 -0.528 0.000 0.671 50 A CB -0.561 18.150 19.000 -0.482 0.000 0.794 50 A HN 0.589 nan 8.150 nan 0.000 0.459 51 S N -1.133 114.434 115.700 -0.222 0.000 2.383 51 S HA -0.191 4.262 4.470 -0.027 0.000 0.229 51 S C 1.759 176.286 174.600 -0.123 0.000 1.030 51 S CA 1.631 59.733 58.200 -0.163 0.000 1.002 51 S CB -0.429 62.659 63.200 -0.185 0.000 0.829 51 S HN 0.777 nan 8.310 nan 0.000 0.467 52 C N -0.366 118.846 119.300 -0.147 0.000 2.535 52 C HA 0.226 4.670 4.460 -0.027 0.000 0.310 52 C C 1.969 176.839 174.990 -0.199 0.000 1.344 52 C CA -0.257 58.640 59.018 -0.203 0.000 1.831 52 C CB -0.828 26.726 27.740 -0.309 0.000 2.284 52 C HN 0.606 nan 8.230 nan 0.000 0.523 53 H N 1.405 120.524 119.070 0.082 0.000 2.551 53 H HA 0.110 4.654 4.556 -0.021 0.000 0.271 53 H C 1.166 176.636 175.328 0.235 0.000 0.984 53 H CA 1.511 57.689 56.048 0.217 0.000 1.164 53 H CB -0.130 29.899 29.762 0.445 0.000 1.437 53 H HN 0.698 nan 8.280 nan 0.000 0.550 54 T N 0.667 115.332 114.554 0.186 0.000 0.541 54 T HA -0.240 4.094 4.350 -0.027 0.000 0.774 54 T C 0.812 175.652 174.700 0.233 0.000 0.992 54 T CA 0.554 62.746 62.100 0.154 0.000 4.077 54 T CB -0.778 68.181 68.868 0.151 0.000 2.303 54 T HN 0.536 nan 8.240 nan 0.000 0.398 55 N N 0.957 119.776 118.700 0.198 0.000 2.449 55 N HA 0.090 4.814 4.740 -0.027 0.000 0.191 55 N C 0.214 175.987 175.510 0.438 0.000 1.161 55 N CA 0.496 53.723 53.050 0.295 0.000 0.863 55 N CB -0.342 38.241 38.487 0.160 0.000 0.980 55 N HN 0.898 nan 8.380 nan 0.000 0.458 56 N N 0.292 119.227 118.700 0.392 0.000 2.540 56 N HA 0.237 4.960 4.740 -0.027 0.000 0.275 56 N C -2.324 173.320 175.510 0.223 0.000 1.053 56 N CA -1.697 51.510 53.050 0.263 0.000 0.876 56 N CB 1.849 40.427 38.487 0.152 0.000 1.284 56 N HN -0.134 nan 8.380 nan 0.000 0.518 57 P HA 0.011 nan 4.420 nan 0.000 0.242 57 P C 0.613 177.893 177.300 -0.032 0.000 1.197 57 P CA 0.395 63.489 63.100 -0.009 0.000 0.765 57 P CB 0.293 31.782 31.700 -0.351 0.000 0.936 58 A N -0.895 121.906 122.820 -0.032 0.000 2.169 58 A HA 0.016 4.319 4.320 -0.027 0.000 0.212 58 A C 1.241 178.838 177.584 0.021 0.000 1.153 58 A CA 0.271 52.293 52.037 -0.024 0.000 0.756 58 A CB -0.557 18.420 19.000 -0.039 0.000 0.813 58 A HN 0.190 nan 8.150 nan 0.000 0.471 59 N N -0.411 118.326 118.700 0.062 0.000 2.476 59 N HA 0.359 5.082 4.740 -0.027 0.000 0.275 59 N C -0.738 174.824 175.510 0.086 0.000 1.190 59 N CA -0.341 52.752 53.050 0.071 0.000 0.977 59 N CB 1.517 40.056 38.487 0.087 0.000 1.200 59 N HN -0.040 nan 8.380 nan 0.000 0.515 60 V N 0.931 120.886 119.914 0.068 0.000 2.572 60 V HA 0.222 4.325 4.120 -0.027 0.000 0.291 60 V C 1.139 177.283 176.094 0.083 0.000 1.039 60 V CA -0.068 62.273 62.300 0.069 0.000 1.055 60 V CB 0.737 32.586 31.823 0.043 0.000 0.969 60 V HN 0.740 nan 8.190 nan 0.000 0.482 61 G N 3.834 112.694 108.800 0.100 0.000 2.557 61 G HA2 0.641 4.585 3.960 -0.027 0.000 0.302 61 G HA3 0.641 4.585 3.960 -0.027 0.000 0.302 61 G C -0.720 174.192 174.900 0.020 0.000 1.311 61 G CA -0.603 44.543 45.100 0.076 0.000 1.030 61 G HN 0.687 nan 8.290 nan 0.000 0.509 62 K N -0.419 119.969 120.400 -0.021 0.000 2.581 62 K HA 0.179 4.482 4.320 -0.027 0.000 0.249 62 K C -0.984 175.580 176.600 -0.060 0.000 0.966 62 K CA -0.593 55.676 56.287 -0.029 0.000 0.811 62 K CB 1.392 33.882 32.500 -0.016 0.000 1.223 62 K HN 0.585 nan 8.250 nan 0.000 0.438 63 N N 4.746 123.414 118.700 -0.053 0.000 2.452 63 N HA 0.042 4.766 4.740 -0.027 0.000 0.266 63 N C 1.425 176.910 175.510 -0.041 0.000 1.209 63 N CA -0.221 52.796 53.050 -0.055 0.000 0.929 63 N CB 0.509 38.978 38.487 -0.031 0.000 1.063 63 N HN 0.622 nan 8.380 nan 0.000 0.472 64 I N 1.399 121.940 120.570 -0.048 0.000 2.676 64 I HA -0.088 4.065 4.170 -0.027 0.000 0.259 64 I C 1.037 177.138 176.117 -0.027 0.000 1.194 64 I CA 0.502 61.778 61.300 -0.040 0.000 1.473 64 I CB -0.010 37.959 38.000 -0.052 0.000 1.096 64 I HN 0.321 nan 8.210 nan 0.000 0.443 65 V N 2.017 121.919 119.914 -0.019 0.000 2.323 65 V HA -0.173 3.930 4.120 -0.027 0.000 0.244 65 V C 2.595 178.685 176.094 -0.008 0.000 1.041 65 V CA 2.529 64.823 62.300 -0.010 0.000 1.025 65 V CB -0.953 30.869 31.823 -0.001 0.000 0.656 65 V HN 0.736 nan 8.190 nan 0.000 0.451 66 T N -3.897 110.652 114.554 -0.008 0.000 2.985 66 T HA 0.386 4.720 4.350 -0.027 0.000 0.254 66 T C 1.535 176.231 174.700 -0.008 0.000 1.021 66 T CA 0.921 63.018 62.100 -0.005 0.000 0.957 66 T CB 0.959 69.826 68.868 -0.001 0.000 1.047 66 T HN 0.934 nan 8.240 nan 0.000 0.511 67 G N 1.743 110.536 108.800 -0.012 0.000 2.179 67 G HA2 -0.285 3.659 3.960 -0.027 0.000 0.260 67 G HA3 -0.285 3.659 3.960 -0.027 0.000 0.260 67 G C -0.037 174.858 174.900 -0.009 0.000 0.977 67 G CA 0.353 45.446 45.100 -0.011 0.000 0.641 67 G HN 0.844 nan 8.290 nan 0.000 0.533 68 K N 1.222 121.617 120.400 -0.009 0.000 2.276 68 K HA 0.398 4.702 4.320 -0.027 0.000 0.283 68 K C 0.559 177.155 176.600 -0.006 0.000 1.044 68 K CA -0.474 55.810 56.287 -0.005 0.000 0.944 68 K CB 0.411 32.909 32.500 -0.004 0.000 1.012 68 K HN 0.400 nan 8.250 nan 0.000 0.472 69 E N 3.034 123.233 120.200 -0.001 0.000 2.404 69 E HA 0.083 4.417 4.350 -0.027 0.000 0.261 69 E C -0.383 176.223 176.600 0.009 0.000 1.074 69 E CA 0.103 56.505 56.400 0.005 0.000 0.917 69 E CB 0.779 30.484 29.700 0.009 0.000 0.965 69 E HN 0.453 nan 8.360 nan 0.000 0.433 70 I N 3.372 123.955 120.570 0.021 0.000 2.418 70 I HA 0.257 4.411 4.170 -0.027 0.000 0.287 70 I C -2.320 173.836 176.117 0.064 0.000 1.008 70 I CA -2.484 58.842 61.300 0.042 0.000 1.104 70 I CB 1.667 39.699 38.000 0.053 0.000 1.264 70 I HN 0.195 nan 8.210 nan 0.000 0.438 71 P HA 0.105 nan 4.420 nan 0.000 0.269 71 P C -2.460 174.876 177.300 0.059 0.000 1.217 71 P CA -0.731 62.390 63.100 0.035 0.000 0.783 71 P CB -0.218 31.486 31.700 0.005 0.000 0.898 72 P HA 0.050 nan 4.420 nan 0.000 0.268 72 P C 0.580 177.882 177.300 0.004 0.000 1.208 72 P CA 0.353 63.480 63.100 0.044 0.000 0.777 72 P CB 0.318 32.028 31.700 0.016 0.000 0.875 73 L N 0.585 121.801 121.223 -0.013 0.000 2.307 73 L HA 0.109 4.433 4.340 -0.027 0.000 0.211 73 L C 1.190 178.011 176.870 -0.083 0.000 1.099 73 L CA 0.307 55.100 54.840 -0.080 0.000 0.816 73 L CB -0.530 41.468 42.059 -0.102 0.000 0.952 73 L HN 0.354 nan 8.230 nan 0.000 0.455 74 A N 1.597 124.354 122.820 -0.104 0.000 2.491 74 A HA 0.205 4.508 4.320 -0.027 0.000 0.261 74 A C -1.432 176.118 177.584 -0.057 0.000 1.101 74 A CA -1.012 50.948 52.037 -0.128 0.000 0.772 74 A CB -0.147 18.754 19.000 -0.164 0.000 1.043 74 A HN 0.017 nan 8.150 nan 0.000 0.501 75 P HA -0.097 nan 4.420 nan 0.000 0.229 75 P C 1.192 178.487 177.300 -0.009 0.000 1.160 75 P CA 0.578 63.697 63.100 0.033 0.000 0.777 75 P CB 0.236 32.009 31.700 0.122 0.000 0.814 76 R N 0.528 121.002 120.500 -0.043 0.000 2.148 76 R HA -0.006 4.318 4.340 -0.027 0.000 0.223 76 R C 1.817 178.098 176.300 -0.032 0.000 1.088 76 R CA 1.238 57.314 56.100 -0.040 0.000 0.985 76 R CB -1.339 28.927 30.300 -0.056 0.000 0.880 76 R HN 0.007 nan 8.270 nan 0.000 0.451 77 V N 0.140 120.032 119.914 -0.036 0.000 2.492 77 V HA 0.070 4.173 4.120 -0.027 0.000 0.241 77 V C 0.523 176.606 176.094 -0.019 0.000 1.041 77 V CA 1.043 63.327 62.300 -0.027 0.000 1.057 77 V CB -0.457 31.348 31.823 -0.031 0.000 0.711 77 V HN 0.297 nan 8.190 nan 0.000 0.468 78 N N 0.899 119.587 118.700 -0.020 0.000 2.621 78 N HA 0.086 4.809 4.740 -0.027 0.000 0.237 78 N C 0.956 176.458 175.510 -0.013 0.000 0.997 78 N CA 0.496 53.535 53.050 -0.018 0.000 0.918 78 N CB 1.344 39.816 38.487 -0.026 0.000 1.122 78 N HN 0.370 nan 8.380 nan 0.000 0.510 79 T N 0.105 114.655 114.554 -0.007 0.000 3.113 79 T HA -0.005 4.328 4.350 -0.027 0.000 0.263 79 T C 1.190 175.893 174.700 0.006 0.000 1.143 79 T CA 0.851 62.953 62.100 0.004 0.000 1.090 79 T CB -0.043 68.827 68.868 0.002 0.000 0.922 79 T HN 0.376 nan 8.240 nan 0.000 0.521 80 K N 0.510 120.902 120.400 -0.013 0.000 2.217 80 K HA 0.067 4.371 4.320 -0.027 0.000 0.202 80 K C 0.697 177.265 176.600 -0.053 0.000 1.051 80 K CA 0.276 56.547 56.287 -0.025 0.000 0.952 80 K CB 0.022 32.500 32.500 -0.036 0.000 0.736 80 K HN 0.196 nan 8.250 nan 0.000 0.453 81 R N 0.768 121.223 120.500 -0.076 0.000 2.484 81 R HA -0.045 4.279 4.340 -0.027 0.000 0.293 81 R C 0.150 176.406 176.300 -0.073 0.000 1.023 81 R CA 0.570 56.540 56.100 -0.216 0.000 1.037 81 R CB -0.631 29.535 30.300 -0.223 0.000 0.951 81 R HN 0.276 nan 8.270 nan 0.000 0.418 82 F N -0.905 119.022 119.950 -0.038 0.000 2.656 82 F HA -0.328 4.164 4.527 -0.057 0.000 0.381 82 F C 1.482 177.277 175.800 -0.009 0.000 0.603 82 F CA 1.336 59.324 58.000 -0.020 0.000 1.335 82 F CB -1.765 37.219 39.000 -0.025 0.000 1.836 82 F HN 0.479 nan 8.300 nan 0.000 0.290 83 T N -0.525 114.080 114.554 0.086 0.000 2.904 83 T HA -0.126 4.208 4.350 -0.027 0.000 0.267 83 T C 0.934 175.663 174.700 0.048 0.000 1.059 83 T CA 1.376 63.514 62.100 0.062 0.000 1.137 83 T CB -0.267 68.619 68.868 0.031 0.000 0.879 83 T HN 0.473 nan 8.240 nan 0.000 0.467 84 D N 1.853 122.270 120.400 0.029 0.000 2.801 84 D HA 0.052 4.676 4.640 -0.027 0.000 0.232 84 D C 1.108 177.438 176.300 0.050 0.000 1.128 84 D CA -0.312 53.702 54.000 0.024 0.000 1.003 84 D CB -0.239 40.561 40.800 -0.000 0.000 1.110 84 D HN 0.143 nan 8.370 nan 0.000 0.477 85 I N 0.588 121.198 120.570 0.065 0.000 2.614 85 I HA -0.193 3.961 4.170 -0.027 0.000 0.258 85 I C 1.224 177.386 176.117 0.074 0.000 1.189 85 I CA 1.012 62.364 61.300 0.087 0.000 1.462 85 I CB -0.111 37.936 38.000 0.078 0.000 1.092 85 I HN 0.069 nan 8.210 nan 0.000 0.442 86 D N 0.265 120.698 120.400 0.054 0.000 2.264 86 D HA -0.147 4.477 4.640 -0.027 0.000 0.208 86 D C 1.777 178.111 176.300 0.057 0.000 0.966 86 D CA 0.961 54.990 54.000 0.049 0.000 0.864 86 D CB 0.210 41.032 40.800 0.036 0.000 0.933 86 D HN 0.459 nan 8.370 nan 0.000 0.499 87 K N -0.212 120.223 120.400 0.060 0.000 2.435 87 K HA 0.071 4.375 4.320 -0.027 0.000 0.199 87 K C 1.753 178.404 176.600 0.086 0.000 1.153 87 K CA -0.065 56.259 56.287 0.061 0.000 0.974 87 K CB 1.009 33.532 32.500 0.038 0.000 0.997 87 K HN -0.152 nan 8.250 nan 0.000 0.547 88 V N 2.120 122.094 119.914 0.100 0.000 2.548 88 V HA -0.192 3.912 4.120 -0.027 0.000 0.249 88 V C 1.548 177.781 176.094 0.232 0.000 1.055 88 V CA 1.855 64.225 62.300 0.118 0.000 1.065 88 V CB -0.057 31.827 31.823 0.101 0.000 0.681 88 V HN 0.266 nan 8.190 nan 0.000 0.462 89 E N -0.358 119.996 120.200 0.257 0.000 2.077 89 E HA -0.215 4.119 4.350 -0.027 0.000 0.193 89 E C 1.905 178.662 176.600 0.261 0.000 0.989 89 E CA 1.568 58.166 56.400 0.330 0.000 0.800 89 E CB -0.195 29.670 29.700 0.275 0.000 0.746 89 E HN 0.629 nan 8.360 nan 0.000 0.452 90 D N 0.806 121.312 120.400 0.177 0.000 2.117 90 D HA -0.139 4.485 4.640 -0.027 0.000 0.197 90 D C 1.856 178.247 176.300 0.151 0.000 0.987 90 D CA 0.830 54.912 54.000 0.136 0.000 0.829 90 D CB -0.126 40.732 40.800 0.096 0.000 0.961 90 D HN 0.135 nan 8.370 nan 0.000 0.460 91 E N 0.077 120.371 120.200 0.156 0.000 2.106 91 E HA -0.134 4.200 4.350 -0.027 0.000 0.192 91 E C 1.975 178.730 176.600 0.259 0.000 0.984 91 E CA 0.298 56.787 56.400 0.148 0.000 0.806 91 E CB -0.332 29.413 29.700 0.076 0.000 0.750 91 E HN 0.257 nan 8.360 nan 0.000 0.458 92 F N 2.234 122.256 119.950 0.121 0.000 2.186 92 F HA -0.115 4.402 4.527 -0.017 0.000 0.299 92 F C 2.244 178.126 175.800 0.137 0.000 1.090 92 F CA 1.197 59.294 58.000 0.162 0.000 1.307 92 F CB -0.710 38.410 39.000 0.199 0.000 1.019 92 F HN -0.090 nan 8.300 nan 0.000 0.489 93 T N 0.704 115.368 114.554 0.182 0.000 2.684 93 T HA -0.215 4.118 4.350 -0.027 0.000 0.267 93 T C 2.045 176.787 174.700 0.069 0.000 1.036 93 T CA 1.866 63.985 62.100 0.032 0.000 1.148 93 T CB -0.165 68.727 68.868 0.041 0.000 0.863 93 T HN 0.216 nan 8.240 nan 0.000 0.436 94 K N -0.226 120.248 120.400 0.124 0.000 2.057 94 K HA -0.155 4.149 4.320 -0.027 0.000 0.207 94 K C 2.305 179.002 176.600 0.161 0.000 1.049 94 K CA 1.450 57.806 56.287 0.115 0.000 0.931 94 K CB -0.243 32.324 32.500 0.112 0.000 0.714 94 K HN 0.352 nan 8.250 nan 0.000 0.440 95 H N 0.420 119.562 119.070 0.120 0.000 2.357 95 H HA -0.064 4.476 4.556 -0.027 0.000 0.301 95 H C 1.927 177.316 175.328 0.103 0.000 1.082 95 H CA 1.375 57.506 56.048 0.138 0.000 1.342 95 H CB -0.387 29.510 29.762 0.225 0.000 1.389 95 H HN 0.175 nan 8.280 nan 0.000 0.511 96 c N 0.567 119.207 118.600 0.067 0.000 2.413 96 c HA -0.139 4.415 4.570 -0.027 0.000 0.276 96 c C 2.688 176.709 174.090 -0.116 0.000 1.236 96 c CA 1.149 57.421 56.329 -0.095 0.000 1.735 96 c CB -0.873 41.537 42.510 -0.167 0.000 2.031 96 c HN 0.680 nan 8.230 nan 0.000 0.474 97 N N 0.762 119.425 118.700 -0.062 0.000 2.104 97 N HA -0.170 4.554 4.740 -0.027 0.000 0.190 97 N C 1.422 176.896 175.510 -0.060 0.000 1.024 97 N CA 1.846 54.861 53.050 -0.058 0.000 0.853 97 N CB -0.528 37.946 38.487 -0.022 0.000 1.008 97 N HN 0.574 nan 8.380 nan 0.000 0.424 98 D N 1.071 121.449 120.400 -0.037 0.000 2.084 98 D HA -0.101 4.523 4.640 -0.027 0.000 0.194 98 D C 1.919 178.168 176.300 -0.086 0.000 0.990 98 D CA 0.855 54.837 54.000 -0.031 0.000 0.826 98 D CB -0.041 40.782 40.800 0.039 0.000 0.971 98 D HN 0.070 nan 8.370 nan 0.000 0.453 99 I N 0.033 120.498 120.570 -0.176 0.000 2.333 99 I HA -0.085 4.069 4.170 -0.027 0.000 0.246 99 I C 2.243 178.203 176.117 -0.262 0.000 1.106 99 I CA 0.780 61.960 61.300 -0.200 0.000 1.411 99 I CB -0.754 37.067 38.000 -0.299 0.000 1.082 99 I HN 0.158 nan 8.210 nan 0.000 0.420 100 L N -0.618 120.429 121.223 -0.294 0.000 2.638 100 L HA 0.324 4.648 4.340 -0.027 0.000 0.232 100 L C 1.547 178.284 176.870 -0.223 0.000 1.099 100 L CA 0.668 55.287 54.840 -0.368 0.000 0.883 100 L CB 0.313 42.146 42.059 -0.377 0.000 1.136 100 L HN 0.412 nan 8.230 nan 0.000 0.492 101 G N 0.320 109.030 108.800 -0.149 0.000 2.194 101 G HA2 -0.126 3.817 3.960 -0.027 0.000 0.236 101 G HA3 -0.126 3.817 3.960 -0.027 0.000 0.236 101 G C 0.156 175.004 174.900 -0.087 0.000 0.987 101 G CA 0.023 45.063 45.100 -0.100 0.000 0.635 101 G HN 0.622 nan 8.290 nan 0.000 0.520 102 A N -1.030 121.729 122.820 -0.102 0.000 2.586 102 A HA 0.621 4.925 4.320 -0.027 0.000 0.290 102 A C -0.934 176.587 177.584 -0.106 0.000 1.086 102 A CA 0.309 52.293 52.037 -0.088 0.000 0.665 102 A CB 0.748 19.697 19.000 -0.084 0.000 1.279 102 A HN 0.441 nan 8.150 nan 0.000 0.423 103 D N 0.018 120.357 120.400 -0.102 0.000 2.400 103 D HA 0.341 4.965 4.640 -0.027 0.000 0.238 103 D C 0.294 176.488 176.300 -0.176 0.000 1.157 103 D CA 0.126 54.042 54.000 -0.140 0.000 0.889 103 D CB 0.577 41.302 40.800 -0.125 0.000 1.199 103 D HN 0.584 nan 8.370 nan 0.000 0.436 104 c N 1.749 120.192 118.600 -0.261 0.000 2.657 104 c HA 0.352 4.905 4.570 -0.027 0.000 0.404 104 c C 1.030 174.939 174.090 -0.302 0.000 1.291 104 c CA -0.745 55.416 56.329 -0.281 0.000 2.218 104 c CB 0.018 42.280 42.510 -0.413 0.000 2.687 104 c HN 0.632 nan 8.230 nan 0.000 0.634 105 S N 2.203 117.740 115.700 -0.272 0.000 2.603 105 S HA 0.223 4.677 4.470 -0.027 0.000 0.268 105 S C -1.827 172.581 174.600 -0.320 0.000 1.317 105 S CA -0.693 57.356 58.200 -0.252 0.000 1.012 105 S CB 0.578 63.650 63.200 -0.213 0.000 0.926 105 S HN 0.577 nan 8.310 nan 0.000 0.539 106 P HA -0.139 nan 4.420 nan 0.000 0.216 106 P C 1.825 178.959 177.300 -0.278 0.000 1.153 106 P CA 1.886 64.851 63.100 -0.224 0.000 0.858 106 P CB -0.270 31.395 31.700 -0.059 0.000 0.789 107 S N -0.523 114.930 115.700 -0.411 0.000 2.383 107 S HA -0.168 4.285 4.470 -0.027 0.000 0.227 107 S C 1.897 176.269 174.600 -0.379 0.000 1.026 107 S CA 1.054 58.876 58.200 -0.630 0.000 0.981 107 S CB -1.211 61.336 63.200 -1.087 0.000 0.818 107 S HN 0.208 nan 8.310 nan 0.000 0.472 108 E N 1.601 121.559 120.200 -0.404 0.000 2.077 108 E HA -0.121 4.213 4.350 -0.027 0.000 0.193 108 E C 2.216 178.564 176.600 -0.420 0.000 0.989 108 E CA 1.255 57.330 56.400 -0.543 0.000 0.800 108 E CB -0.128 29.125 29.700 -0.745 0.000 0.746 108 E HN 0.604 nan 8.360 nan 0.000 0.452 109 K N 0.439 120.617 120.400 -0.370 0.000 2.057 109 K HA -0.070 4.234 4.320 -0.027 0.000 0.206 109 K C 2.235 178.846 176.600 0.018 0.000 1.050 109 K CA 0.982 57.139 56.287 -0.216 0.000 0.935 109 K CB -0.117 31.903 32.500 -0.800 0.000 0.715 109 K HN 0.036 nan 8.250 nan 0.000 0.439 110 A N 2.200 125.026 122.820 0.009 0.000 1.877 110 A HA -0.209 4.095 4.320 -0.027 0.000 0.216 110 A C 1.832 179.484 177.584 0.113 0.000 1.186 110 A CA 1.773 53.896 52.037 0.142 0.000 0.620 110 A CB -0.531 18.594 19.000 0.209 0.000 0.822 110 A HN 0.224 nan 8.150 nan 0.000 0.443 111 N N -1.085 117.677 118.700 0.103 0.000 2.142 111 N HA -0.114 4.610 4.740 -0.027 0.000 0.186 111 N C 1.456 177.070 175.510 0.173 0.000 1.023 111 N CA 1.491 54.616 53.050 0.126 0.000 0.852 111 N CB -0.614 37.932 38.487 0.098 0.000 0.998 111 N HN 0.611 nan 8.380 nan 0.000 0.424 112 F N 1.378 121.355 119.950 0.045 0.000 2.146 112 F HA 0.019 4.542 4.527 -0.007 0.000 0.298 112 F C 2.020 177.917 175.800 0.162 0.000 1.096 112 F CA 0.981 59.092 58.000 0.185 0.000 1.275 112 F CB -0.039 39.106 39.000 0.242 0.000 1.008 112 F HN -0.093 nan 8.300 nan 0.000 0.480 113 I N 0.348 120.882 120.570 -0.060 0.000 2.315 113 I HA -0.244 3.909 4.170 -0.027 0.000 0.248 113 I C 2.690 178.644 176.117 -0.271 0.000 1.117 113 I CA 0.969 62.105 61.300 -0.273 0.000 1.404 113 I CB -0.912 36.979 38.000 -0.183 0.000 1.071 113 I HN 0.239 nan 8.210 nan 0.000 0.419 114 A N 0.587 123.326 122.820 -0.136 0.000 1.902 114 A HA -0.285 4.019 4.320 -0.027 0.000 0.217 114 A C 2.322 179.846 177.584 -0.099 0.000 1.181 114 A CA 1.628 53.595 52.037 -0.117 0.000 0.623 114 A CB -1.018 17.954 19.000 -0.046 0.000 0.818 114 A HN 0.537 nan 8.150 nan 0.000 0.443 115 Y N 0.726 120.919 120.300 -0.178 0.000 2.181 115 Y HA -0.177 4.369 4.550 -0.008 0.000 0.288 115 Y C 1.877 177.609 175.900 -0.279 0.000 1.146 115 Y CA 1.703 59.696 58.100 -0.179 0.000 1.164 115 Y CB -0.492 37.905 38.460 -0.106 0.000 0.982 115 Y HN 0.208 nan 8.280 nan 0.000 0.515 116 L N -0.222 120.570 121.223 -0.719 0.000 2.079 116 L HA -0.273 4.050 4.340 -0.027 0.000 0.210 116 L C 2.451 179.041 176.870 -0.466 0.000 1.081 116 L CA 1.369 55.772 54.840 -0.728 0.000 0.752 116 L CB -0.690 41.000 42.059 -0.616 0.000 0.896 116 L HN 0.320 nan 8.230 nan 0.000 0.433 117 L N -0.432 120.583 121.223 -0.347 0.000 2.265 117 L HA -0.157 4.166 4.340 -0.027 0.000 0.215 117 L C 2.510 179.257 176.870 -0.206 0.000 1.117 117 L CA 1.610 56.307 54.840 -0.237 0.000 0.782 117 L CB -0.749 41.193 42.059 -0.195 0.000 0.914 117 L HN 0.473 nan 8.230 nan 0.000 0.441 118 T N -4.930 109.479 114.554 -0.243 0.000 3.044 118 T HA 0.061 4.395 4.350 -0.027 0.000 0.250 118 T C 0.829 175.415 174.700 -0.191 0.000 1.081 118 T CA -0.099 61.900 62.100 -0.169 0.000 1.040 118 T CB 0.117 68.931 68.868 -0.090 0.000 0.962 118 T HN 0.064 nan 8.240 nan 0.000 0.506 119 E N 2.821 122.836 120.200 -0.308 0.000 1.998 119 E HA 0.209 4.543 4.350 -0.027 0.000 0.257 119 E C 0.519 177.011 176.600 -0.179 0.000 1.038 119 E CA -0.019 56.221 56.400 -0.266 0.000 0.869 119 E CB 1.091 30.530 29.700 -0.434 0.000 1.135 119 E HN 0.632 nan 8.360 nan 0.000 0.430 120 T N -1.068 113.420 114.554 -0.111 0.000 3.044 120 T HA 0.177 4.510 4.350 -0.027 0.000 0.260 120 T C 0.531 175.200 174.700 -0.052 0.000 1.019 120 T CA -0.265 61.787 62.100 -0.081 0.000 0.921 120 T CB 0.483 69.311 68.868 -0.066 0.000 1.053 120 T HN -0.055 nan 8.240 nan 0.000 0.533 121 K N 2.627 123.001 120.400 -0.042 0.000 2.463 121 K HA 0.463 4.766 4.320 -0.027 0.000 0.255 121 K C -3.223 173.372 176.600 -0.009 0.000 0.942 121 K CA -2.024 54.251 56.287 -0.020 0.000 0.814 121 K CB 2.105 34.599 32.500 -0.011 0.000 1.122 121 K HN 0.063 nan 8.250 nan 0.000 0.425 122 P HA 0.024 nan 4.420 nan 0.000 0.268 122 P C -0.470 176.842 177.300 0.021 0.000 1.205 122 P CA 0.064 63.172 63.100 0.013 0.000 0.771 122 P CB 0.316 32.024 31.700 0.013 0.000 0.858 123 T N 3.513 118.087 114.554 0.033 0.000 2.891 123 T HA 0.004 4.338 4.350 -0.027 0.000 0.296 123 T C 0.477 175.195 174.700 0.030 0.000 1.025 123 T CA 0.489 62.611 62.100 0.037 0.000 1.149 123 T CB -0.041 68.857 68.868 0.051 0.000 1.007 123 T HN 0.304 nan 8.240 nan 0.000 0.528 124 K N 0.000 120.415 120.400 0.024 0.000 2.780 124 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 124 K CA 0.000 56.299 56.287 0.020 0.000 0.838 124 K CB 0.000 32.509 32.500 0.015 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543