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 3g3b_1_H DATA FIRST_RESID 1 DATA SEQUENCE KVFGRCELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVX DATA SEQUENCE XXXGMNAWVA WRNRcKGTDV QAWIRGC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.697 176.600 0.162 0.000 0.988 1 K CA 0.000 56.340 56.287 0.089 0.000 0.838 1 K CB 0.000 32.529 32.500 0.049 0.000 1.064 2 V N 4.421 124.402 119.914 0.112 0.000 2.350 2 V HA 0.440 4.560 4.120 0.001 0.000 0.276 2 V C -0.354 175.844 176.094 0.175 0.000 1.028 2 V CA -0.574 61.837 62.300 0.185 0.000 0.860 2 V CB 0.432 32.331 31.823 0.126 0.000 0.990 2 V HN 0.531 nan 8.190 nan 0.000 0.453 3 F N 2.738 122.755 119.950 0.112 0.000 2.418 3 F HA 0.577 5.104 4.527 -0.000 0.000 0.341 3 F C 1.287 177.131 175.800 0.074 0.000 1.120 3 F CA 0.255 58.279 58.000 0.039 0.000 1.232 3 F CB 0.930 39.894 39.000 -0.060 0.000 1.175 3 F HN 0.573 nan 8.300 nan 0.000 0.569 4 G N 2.287 111.159 108.800 0.120 0.000 2.572 4 G HA2 0.168 4.128 3.960 0.001 0.000 0.261 4 G HA3 0.168 4.128 3.960 0.001 0.000 0.261 4 G C 0.898 175.759 174.900 -0.065 0.000 1.197 4 G CA -0.539 44.625 45.100 0.106 0.000 0.870 4 G HN 0.785 nan 8.290 nan 0.000 0.548 5 R N -0.103 120.354 120.500 -0.071 0.000 2.097 5 R HA -0.152 4.188 4.340 0.001 0.000 0.236 5 R C 2.459 178.666 176.300 -0.156 0.000 1.135 5 R CA 2.286 58.220 56.100 -0.275 0.000 0.934 5 R CB -0.719 29.665 30.300 0.140 0.000 0.846 5 R HN 0.561 nan 8.270 nan 0.000 0.431 6 C N 0.518 119.803 119.300 -0.025 0.000 2.425 6 C HA -0.043 4.417 4.460 0.001 0.000 0.277 6 C C 2.516 177.512 174.990 0.010 0.000 1.280 6 C CA 0.688 59.708 59.018 0.003 0.000 1.744 6 C CB -0.891 26.859 27.740 0.017 0.000 1.989 6 C HN 0.633 nan 8.230 nan 0.000 0.491 7 E N 0.391 120.607 120.200 0.027 0.000 2.051 7 E HA -0.221 4.129 4.350 0.001 0.000 0.192 7 E C 2.047 178.775 176.600 0.214 0.000 0.991 7 E CA 0.986 57.446 56.400 0.100 0.000 0.799 7 E CB -0.163 29.575 29.700 0.063 0.000 0.748 7 E HN 0.472 nan 8.360 nan 0.000 0.449 8 L N 0.784 122.093 121.223 0.143 0.000 2.046 8 L HA -0.119 4.222 4.340 0.001 0.000 0.208 8 L C 2.199 178.989 176.870 -0.133 0.000 1.077 8 L CA 2.109 56.879 54.840 -0.116 0.000 0.747 8 L CB -0.785 40.992 42.059 -0.470 0.000 0.896 8 L HN 0.125 nan 8.230 nan 0.000 0.432 9 A N -0.541 122.227 122.820 -0.086 0.000 1.883 9 A HA -0.160 4.160 4.320 0.001 0.000 0.217 9 A C 2.465 180.044 177.584 -0.008 0.000 1.186 9 A CA 2.035 54.056 52.037 -0.027 0.000 0.624 9 A CB -1.254 17.756 19.000 0.016 0.000 0.822 9 A HN 0.549 nan 8.150 nan 0.000 0.444 10 A N -0.405 122.422 122.820 0.011 0.000 1.940 10 A HA 0.124 4.444 4.320 0.001 0.000 0.219 10 A C 2.436 180.029 177.584 0.014 0.000 1.176 10 A CA 2.270 54.316 52.037 0.016 0.000 0.631 10 A CB -0.858 18.158 19.000 0.027 0.000 0.814 10 A HN 1.104 nan 8.150 nan 0.000 0.446 11 A N -1.332 121.516 122.820 0.046 0.000 2.021 11 A HA 0.160 4.481 4.320 0.001 0.000 0.216 11 A C 2.165 179.791 177.584 0.070 0.000 1.163 11 A CA 1.266 53.352 52.037 0.081 0.000 0.676 11 A CB -0.375 18.734 19.000 0.182 0.000 0.818 11 A HN 0.496 nan 8.150 nan 0.000 0.453 12 M N -0.768 118.810 119.600 -0.037 0.000 2.200 12 M HA -0.076 4.404 4.480 0.001 0.000 0.265 12 M C 2.232 178.477 176.300 -0.092 0.000 1.066 12 M CA 1.458 56.698 55.300 -0.100 0.000 1.127 12 M CB -0.149 32.355 32.600 -0.160 0.000 1.379 12 M HN 0.402 nan 8.290 nan 0.000 0.420 13 K N 0.994 121.358 120.400 -0.059 0.000 2.026 13 K HA -0.209 4.112 4.320 0.001 0.000 0.208 13 K C 2.030 178.579 176.600 -0.085 0.000 1.048 13 K CA 1.567 57.821 56.287 -0.054 0.000 0.929 13 K CB -0.149 32.338 32.500 -0.022 0.000 0.713 13 K HN 0.300 nan 8.250 nan 0.000 0.439 14 R N -0.501 119.928 120.500 -0.118 0.000 2.237 14 R HA -0.106 4.234 4.340 0.001 0.000 0.219 14 R C 0.567 176.651 176.300 -0.359 0.000 1.080 14 R CA 1.303 57.273 56.100 -0.217 0.000 0.995 14 R CB -0.199 29.965 30.300 -0.226 0.000 0.875 14 R HN 0.321 nan 8.270 nan 0.000 0.462 15 H N -0.095 118.897 119.070 -0.130 0.000 2.524 15 H HA 0.184 4.740 4.556 0.000 0.000 0.299 15 H C 0.601 175.798 175.328 -0.219 0.000 1.074 15 H CA 0.399 56.344 56.048 -0.172 0.000 1.115 15 H CB 0.802 30.437 29.762 -0.212 0.000 1.522 15 H HN 0.556 nan 8.280 nan 0.000 0.543 16 G N 1.511 110.250 108.800 -0.102 0.000 2.225 16 G HA2 -0.297 3.663 3.960 0.001 0.000 0.267 16 G HA3 -0.297 3.663 3.960 0.001 0.000 0.267 16 G C 1.181 175.990 174.900 -0.153 0.000 1.024 16 G CA 0.470 45.514 45.100 -0.092 0.000 0.784 16 G HN 0.461 nan 8.290 nan 0.000 0.507 17 L N -0.573 120.483 121.223 -0.279 0.000 2.217 17 L HA 0.071 4.411 4.340 0.001 0.000 0.211 17 L C 1.425 178.202 176.870 -0.155 0.000 1.107 17 L CA 0.546 55.066 54.840 -0.534 0.000 0.783 17 L CB -0.190 41.275 42.059 -0.989 0.000 0.919 17 L HN 0.218 nan 8.230 nan 0.000 0.442 18 D N 1.128 121.528 120.400 0.001 0.000 2.426 18 D HA -0.088 4.553 4.640 0.001 0.000 0.261 18 D C 0.559 176.977 176.300 0.196 0.000 1.245 18 D CA 0.551 54.640 54.000 0.148 0.000 0.917 18 D CB 0.139 40.997 40.800 0.096 0.000 1.123 18 D HN 0.046 nan 8.370 nan 0.000 0.508 19 N N 2.089 120.964 118.700 0.290 0.000 2.708 19 N HA -0.314 4.427 4.740 0.001 0.000 0.251 19 N C -0.908 174.739 175.510 0.228 0.000 1.123 19 N CA 0.467 53.657 53.050 0.234 0.000 0.739 19 N CB -1.687 36.878 38.487 0.130 0.000 1.113 19 N HN 0.487 nan 8.380 nan 0.000 0.561 20 Y N 1.453 121.867 120.300 0.190 0.000 2.569 20 Y HA 0.140 4.690 4.550 0.001 0.000 0.332 20 Y C 1.201 177.286 175.900 0.308 0.000 1.120 20 Y CA 0.472 58.669 58.100 0.162 0.000 1.416 20 Y CB 0.249 38.727 38.460 0.031 0.000 1.210 20 Y HN 0.180 nan 8.280 nan 0.000 0.528 21 R N 3.823 124.129 120.500 -0.323 0.000 3.863 21 R HA -0.223 4.117 4.340 0.001 0.000 0.313 21 R C 0.860 177.109 176.300 -0.085 0.000 1.202 21 R CA 0.946 56.936 56.100 -0.183 0.000 0.852 21 R CB -2.000 28.237 30.300 -0.105 0.000 1.292 21 R HN 1.397 nan 8.270 nan 0.000 0.519 22 G N -0.878 107.898 108.800 -0.039 0.000 2.142 22 G HA2 -0.320 3.640 3.960 0.001 0.000 0.225 22 G HA3 -0.320 3.640 3.960 0.001 0.000 0.225 22 G C -0.509 174.280 174.900 -0.185 0.000 1.015 22 G CA 0.202 45.227 45.100 -0.125 0.000 0.716 22 G HN 0.335 nan 8.290 nan 0.000 0.508 23 Y N 1.547 121.937 120.300 0.150 0.000 2.345 23 Y HA 0.550 5.101 4.550 0.001 0.000 0.331 23 Y C 1.012 177.056 175.900 0.240 0.000 0.959 23 Y CA -0.495 57.682 58.100 0.129 0.000 1.204 23 Y CB 1.482 39.918 38.460 -0.040 0.000 1.135 23 Y HN 0.434 nan 8.280 nan 0.000 0.477 24 S N 2.422 118.298 115.700 0.293 0.000 2.563 24 S HA -0.050 4.420 4.470 0.001 0.000 0.284 24 S C 1.259 176.060 174.600 0.335 0.000 1.331 24 S CA -0.658 57.700 58.200 0.263 0.000 1.047 24 S CB 0.737 64.052 63.200 0.192 0.000 0.859 24 S HN 0.786 nan 8.310 nan 0.000 0.514 25 L N 3.763 125.175 121.223 0.316 0.000 2.034 25 L HA -0.051 4.289 4.340 0.001 0.000 0.217 25 L C 2.526 179.585 176.870 0.315 0.000 1.077 25 L CA 2.629 57.675 54.840 0.343 0.000 0.769 25 L CB -1.541 40.630 42.059 0.187 0.000 0.890 25 L HN 1.023 nan 8.230 nan 0.000 0.435 26 G N -1.078 107.871 108.800 0.248 0.000 2.532 26 G HA2 -0.332 3.628 3.960 0.001 0.000 0.222 26 G HA3 -0.332 3.628 3.960 0.001 0.000 0.222 26 G C 1.464 176.460 174.900 0.160 0.000 1.102 26 G CA 0.992 46.247 45.100 0.258 0.000 0.742 26 G HN 0.532 nan 8.290 nan 0.000 0.577 27 N N -0.252 118.506 118.700 0.096 0.000 2.270 27 N HA -0.069 4.671 4.740 0.001 0.000 0.181 27 N C 1.892 177.190 175.510 -0.354 0.000 1.016 27 N CA 0.963 53.975 53.050 -0.063 0.000 0.870 27 N CB -0.169 38.189 38.487 -0.216 0.000 0.979 27 N HN 0.594 nan 8.380 nan 0.000 0.431 28 W N 1.139 122.324 121.300 -0.192 0.000 2.441 28 W HA 0.020 4.680 4.660 0.001 0.000 0.302 28 W C 2.369 178.717 176.519 -0.285 0.000 1.191 28 W CA -0.055 57.093 57.345 -0.329 0.000 1.327 28 W CB -0.918 28.371 29.460 -0.285 0.000 1.128 28 W HN -0.240 nan 8.180 nan 0.000 0.522 29 V N 0.112 120.044 119.914 0.030 0.000 2.252 29 V HA -0.402 3.719 4.120 0.001 0.000 0.249 29 V C 2.247 178.228 176.094 -0.188 0.000 1.056 29 V CA 1.917 64.189 62.300 -0.047 0.000 1.022 29 V CB -1.467 30.380 31.823 0.039 0.000 0.641 29 V HN 0.444 nan 8.190 nan 0.000 0.445 30 c N 0.137 118.459 118.600 -0.464 0.000 2.413 30 c HA -0.169 4.401 4.570 0.001 0.000 0.276 30 c C 3.098 177.016 174.090 -0.286 0.000 1.248 30 c CA 0.949 56.762 56.329 -0.860 0.000 1.742 30 c CB -1.327 40.756 42.510 -0.711 0.000 2.017 30 c HN 0.623 nan 8.230 nan 0.000 0.481 31 A N 0.054 122.776 122.820 -0.164 0.000 1.908 31 A HA 0.031 4.351 4.320 0.001 0.000 0.218 31 A C 2.422 179.896 177.584 -0.183 0.000 1.181 31 A CA 2.386 54.320 52.037 -0.172 0.000 0.627 31 A CB -1.077 17.579 19.000 -0.574 0.000 0.818 31 A HN 0.808 nan 8.150 nan 0.000 0.445 32 A N -0.478 122.238 122.820 -0.174 0.000 1.929 32 A HA -0.060 4.260 4.320 0.001 0.000 0.216 32 A C 2.019 179.551 177.584 -0.087 0.000 1.176 32 A CA 2.164 54.155 52.037 -0.077 0.000 0.628 32 A CB -0.407 18.601 19.000 0.015 0.000 0.816 32 A HN 0.445 nan 8.150 nan 0.000 0.444 33 K N -0.344 119.940 120.400 -0.194 0.000 2.052 33 K HA -0.187 4.133 4.320 0.001 0.000 0.215 33 K C 1.280 177.470 176.600 -0.682 0.000 1.053 33 K CA 2.230 58.058 56.287 -0.764 0.000 0.934 33 K CB -0.663 31.250 32.500 -0.980 0.000 0.717 33 K HN 0.427 nan 8.250 nan 0.000 0.450 34 F N 0.561 120.384 119.950 -0.211 0.000 2.512 34 F HA 0.078 4.605 4.527 0.001 0.000 0.296 34 F C 2.185 177.947 175.800 -0.063 0.000 1.110 34 F CA 0.534 58.465 58.000 -0.114 0.000 1.446 34 F CB 0.005 38.963 39.000 -0.070 0.000 1.092 34 F HN 0.042 nan 8.300 nan 0.000 0.554 35 E N -0.076 120.160 120.200 0.060 0.000 2.051 35 E HA -0.071 4.280 4.350 0.001 0.000 0.189 35 E C 1.962 178.578 176.600 0.026 0.000 0.979 35 E CA 1.683 58.128 56.400 0.074 0.000 0.803 35 E CB -0.452 29.287 29.700 0.064 0.000 0.761 35 E HN 0.361 nan 8.360 nan 0.000 0.451 36 S N -0.567 115.115 115.700 -0.031 0.000 2.847 36 S HA 0.127 4.597 4.470 0.001 0.000 0.254 36 S C 0.320 174.864 174.600 -0.093 0.000 1.039 36 S CA -0.067 58.117 58.200 -0.027 0.000 1.113 36 S CB 0.111 63.320 63.200 0.015 0.000 1.092 36 S HN 0.047 nan 8.310 nan 0.000 0.620 37 N N 1.674 120.231 118.700 -0.238 0.000 2.714 37 N HA -0.228 4.512 4.740 0.001 0.000 0.252 37 N C -0.409 174.878 175.510 -0.372 0.000 1.014 37 N CA 0.844 53.632 53.050 -0.438 0.000 0.735 37 N CB -2.325 36.002 38.487 -0.266 0.000 0.924 37 N HN 0.575 nan 8.380 nan 0.000 0.540 38 F N -4.153 115.774 119.950 -0.038 0.000 3.021 38 F HA -0.318 4.209 4.527 0.000 0.000 0.294 38 F C 0.934 176.782 175.800 0.081 0.000 0.761 38 F CA 0.753 58.761 58.000 0.014 0.000 1.102 38 F CB -2.245 36.806 39.000 0.085 0.000 1.380 38 F HN 0.457 nan 8.300 nan 0.000 0.387 39 N N 1.180 119.980 118.700 0.165 0.000 2.406 39 N HA 0.253 4.993 4.740 0.001 0.000 0.251 39 N C 1.180 176.765 175.510 0.126 0.000 1.069 39 N CA 0.613 53.751 53.050 0.145 0.000 0.947 39 N CB 1.053 39.589 38.487 0.083 0.000 1.111 39 N HN 0.240 nan 8.380 nan 0.000 0.497 40 T N 0.933 115.583 114.554 0.160 0.000 3.025 40 T HA -0.123 4.228 4.350 0.001 0.000 0.270 40 T C 0.923 175.688 174.700 0.107 0.000 1.126 40 T CA 1.251 63.424 62.100 0.122 0.000 1.105 40 T CB -0.104 68.859 68.868 0.159 0.000 0.884 40 T HN 0.618 nan 8.240 nan 0.000 0.522 41 Q N 0.182 120.043 119.800 0.102 0.000 2.247 41 Q HA 0.524 4.864 4.340 0.001 0.000 0.211 41 Q C 0.896 176.943 176.000 0.078 0.000 0.861 41 Q CA -0.237 55.621 55.803 0.093 0.000 0.949 41 Q CB 0.508 29.294 28.738 0.080 0.000 1.115 41 Q HN 0.694 nan 8.270 nan 0.000 0.507 42 A N 0.947 123.806 122.820 0.065 0.000 2.561 42 A HA 0.222 4.542 4.320 0.001 0.000 0.234 42 A C 0.112 177.706 177.584 0.017 0.000 1.055 42 A CA 0.777 52.837 52.037 0.038 0.000 0.756 42 A CB 0.415 19.436 19.000 0.035 0.000 0.986 42 A HN 0.091 nan 8.150 nan 0.000 0.505 43 T N 1.302 115.837 114.554 -0.032 0.000 2.932 43 T HA 0.521 4.872 4.350 0.001 0.000 0.318 43 T C -1.185 173.442 174.700 -0.121 0.000 1.265 43 T CA -0.546 61.473 62.100 -0.135 0.000 1.036 43 T CB 1.188 69.985 68.868 -0.118 0.000 1.209 43 T HN 0.799 nan 8.240 nan 0.000 0.484 44 N N 1.588 120.182 118.700 -0.176 0.000 2.549 44 N HA 0.301 5.041 4.740 0.001 0.000 0.290 44 N C -0.878 174.559 175.510 -0.123 0.000 1.122 44 N CA -0.665 52.323 53.050 -0.103 0.000 0.885 44 N CB 0.987 39.445 38.487 -0.049 0.000 1.455 44 N HN 0.290 nan 8.380 nan 0.000 0.521 45 R N 2.269 122.717 120.500 -0.088 0.000 2.449 45 R HA 0.210 4.551 4.340 0.001 0.000 0.296 45 R C -0.254 176.026 176.300 -0.035 0.000 1.047 45 R CA -0.173 55.889 56.100 -0.064 0.000 1.018 45 R CB -0.150 30.127 30.300 -0.038 0.000 0.962 45 R HN 0.586 nan 8.270 nan 0.000 0.428 46 N N 0.756 119.441 118.700 -0.025 0.000 2.476 46 N HA 0.061 4.801 4.740 0.001 0.000 0.275 46 N C 1.244 176.751 175.510 -0.005 0.000 1.190 46 N CA -0.177 52.870 53.050 -0.005 0.000 0.977 46 N CB 0.957 39.449 38.487 0.009 0.000 1.200 46 N HN 0.473 nan 8.380 nan 0.000 0.515 47 T N -3.054 111.500 114.554 0.000 0.000 3.035 47 T HA -0.132 4.219 4.350 0.001 0.000 0.268 47 T C 0.853 175.549 174.700 -0.007 0.000 1.109 47 T CA 0.777 62.876 62.100 -0.002 0.000 1.119 47 T CB -0.164 68.705 68.868 0.002 0.000 0.900 47 T HN 0.581 nan 8.240 nan 0.000 0.503 48 D N 0.950 121.344 120.400 -0.010 0.000 2.349 48 D HA 0.195 4.836 4.640 0.001 0.000 0.224 48 D C 1.674 177.955 176.300 -0.032 0.000 1.029 48 D CA 0.704 54.689 54.000 -0.024 0.000 0.879 48 D CB -0.585 40.195 40.800 -0.033 0.000 0.906 48 D HN 0.604 nan 8.370 nan 0.000 0.528 49 G N 0.162 108.950 108.800 -0.020 0.000 2.213 49 G HA2 -0.272 3.689 3.960 0.001 0.000 0.226 49 G HA3 -0.272 3.689 3.960 0.001 0.000 0.226 49 G C 0.472 175.368 174.900 -0.007 0.000 0.992 49 G CA 0.374 45.464 45.100 -0.016 0.000 0.632 49 G HN 0.801 nan 8.290 nan 0.000 0.511 50 S N -0.284 115.409 115.700 -0.012 0.000 2.641 50 S HA 0.777 5.247 4.470 0.001 0.000 0.261 50 S C 0.051 174.662 174.600 0.017 0.000 1.257 50 S CA 0.912 59.121 58.200 0.015 0.000 0.983 50 S CB 1.976 65.174 63.200 -0.003 0.000 0.990 50 S HN 0.830 nan 8.310 nan 0.000 0.572 51 T N 0.953 115.528 114.554 0.036 0.000 2.900 51 T HA 0.479 4.829 4.350 0.001 0.000 0.303 51 T C -1.858 172.744 174.700 -0.164 0.000 1.142 51 T CA -0.773 61.242 62.100 -0.142 0.000 1.007 51 T CB 1.534 70.195 68.868 -0.346 0.000 1.156 51 T HN 0.668 nan 8.240 nan 0.000 0.490 52 D N 1.105 121.362 120.400 -0.238 0.000 2.175 52 D HA 0.493 5.134 4.640 0.001 0.000 0.248 52 D C -0.949 175.184 176.300 -0.279 0.000 1.047 52 D CA -0.031 53.912 54.000 -0.096 0.000 0.883 52 D CB 1.098 41.905 40.800 0.011 0.000 1.180 52 D HN 0.417 nan 8.370 nan 0.000 0.438 53 Y N -0.079 120.281 120.300 0.099 0.000 2.462 53 Y HA 0.516 5.066 4.550 0.001 0.000 0.346 53 Y C 1.095 177.037 175.900 0.070 0.000 0.976 53 Y CA -0.496 57.651 58.100 0.077 0.000 1.044 53 Y CB 2.271 40.773 38.460 0.071 0.000 1.230 53 Y HN 0.658 nan 8.280 nan 0.000 0.455 54 G N 1.474 110.392 108.800 0.197 0.000 2.693 54 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 54 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 54 G C 0.677 175.622 174.900 0.075 0.000 1.354 54 G CA -0.070 45.102 45.100 0.120 0.000 0.873 54 G HN 1.120 nan 8.290 nan 0.000 0.562 55 I N -2.055 118.531 120.570 0.026 0.000 2.614 55 I HA 0.167 4.337 4.170 0.001 0.000 0.258 55 I C 2.013 178.116 176.117 -0.023 0.000 1.189 55 I CA 1.583 62.880 61.300 -0.006 0.000 1.462 55 I CB -0.304 37.649 38.000 -0.079 0.000 1.092 55 I HN 0.287 nan 8.210 nan 0.000 0.442 56 L N 0.839 122.063 121.223 0.002 0.000 2.769 56 L HA 0.244 4.584 4.340 0.001 0.000 0.240 56 L C 0.138 177.171 176.870 0.271 0.000 1.163 56 L CA -0.155 54.706 54.840 0.035 0.000 0.962 56 L CB -0.059 41.969 42.059 -0.052 0.000 1.258 56 L HN 0.208 nan 8.230 nan 0.000 0.513 57 Q N 1.383 121.296 119.800 0.188 0.000 2.431 57 Q HA -0.198 4.143 4.340 0.001 0.000 0.344 57 Q C -0.318 175.831 176.000 0.248 0.000 1.384 57 Q CA 0.815 56.736 55.803 0.196 0.000 0.984 57 Q CB -1.314 27.529 28.738 0.174 0.000 1.204 57 Q HN 0.278 nan 8.270 nan 0.000 0.392 58 I N 1.898 122.620 120.570 0.254 0.000 2.416 58 I HA 0.077 4.247 4.170 0.001 0.000 0.288 58 I C 1.221 177.556 176.117 0.363 0.000 1.051 58 I CA -0.392 61.058 61.300 0.250 0.000 1.375 58 I CB 0.602 38.707 38.000 0.175 0.000 1.407 58 I HN 0.282 nan 8.210 nan 0.000 0.516 59 N N 4.146 123.115 118.700 0.448 0.000 2.434 59 N HA 0.124 4.865 4.740 0.001 0.000 0.266 59 N C 0.591 176.347 175.510 0.410 0.000 1.223 59 N CA -0.278 53.017 53.050 0.409 0.000 0.972 59 N CB 0.995 39.666 38.487 0.305 0.000 1.207 59 N HN 0.476 nan 8.380 nan 0.000 0.525 60 S N -0.425 115.460 115.700 0.308 0.000 2.548 60 S HA 0.030 4.501 4.470 0.001 0.000 0.215 60 S C 1.659 176.278 174.600 0.031 0.000 0.976 60 S CA 0.006 58.330 58.200 0.207 0.000 0.908 60 S CB -0.113 63.247 63.200 0.267 0.000 0.781 60 S HN 0.694 nan 8.310 nan 0.000 0.519 61 R N 0.530 120.998 120.500 -0.055 0.000 2.062 61 R HA 0.041 4.381 4.340 0.001 0.000 0.231 61 R C 1.456 177.438 176.300 -0.530 0.000 1.136 61 R CA 1.885 57.771 56.100 -0.357 0.000 0.948 61 R CB -0.364 29.625 30.300 -0.519 0.000 0.845 61 R HN 0.571 nan 8.270 nan 0.000 0.430 62 W N -2.339 118.768 121.300 -0.321 0.000 2.699 62 W HA 0.214 4.875 4.660 0.001 0.000 0.265 62 W C 1.404 177.486 176.519 -0.728 0.000 1.210 62 W CA -0.435 56.463 57.345 -0.745 0.000 1.414 62 W CB -0.021 28.599 29.460 -1.401 0.000 1.043 62 W HN 0.071 nan 8.180 nan 0.000 0.599 63 W N -0.918 120.521 121.300 0.231 0.000 2.952 63 W HA 0.207 4.867 4.660 -0.000 0.000 0.251 63 W C 0.811 177.380 176.519 0.083 0.000 1.144 63 W CA 0.101 57.538 57.345 0.153 0.000 1.551 63 W CB -0.300 29.249 29.460 0.149 0.000 0.978 63 W HN -0.342 nan 8.180 nan 0.000 0.648 64 c N -0.380 118.375 118.600 0.258 0.000 3.044 64 c HA 0.699 5.269 4.570 0.001 0.000 0.315 64 c C -0.604 173.509 174.090 0.038 0.000 1.320 64 c CA -1.178 55.222 56.329 0.118 0.000 1.582 64 c CB 1.039 43.589 42.510 0.067 0.000 2.039 64 c HN 0.153 nan 8.230 nan 0.000 0.466 65 N N 0.870 119.561 118.700 -0.015 0.000 2.424 65 N HA 0.444 5.184 4.740 0.001 0.000 0.271 65 N C -0.059 175.400 175.510 -0.086 0.000 0.985 65 N CA -0.151 52.877 53.050 -0.036 0.000 0.921 65 N CB 1.099 39.569 38.487 -0.028 0.000 1.149 65 N HN 0.850 nan 8.380 nan 0.000 0.492 66 D N 2.017 122.373 120.400 -0.073 0.000 2.395 66 D HA 0.195 4.835 4.640 0.001 0.000 0.213 66 D C 1.082 177.366 176.300 -0.027 0.000 1.110 66 D CA 0.129 54.071 54.000 -0.096 0.000 0.835 66 D CB -0.341 40.422 40.800 -0.061 0.000 0.965 66 D HN 0.664 nan 8.370 nan 0.000 0.505 67 G N 2.024 110.811 108.800 -0.020 0.000 2.168 67 G HA2 -0.387 3.573 3.960 0.001 0.000 0.263 67 G HA3 -0.387 3.573 3.960 0.001 0.000 0.263 67 G C 0.856 175.757 174.900 0.002 0.000 0.977 67 G CA 0.553 45.647 45.100 -0.010 0.000 0.659 67 G HN 0.634 nan 8.290 nan 0.000 0.533 68 R N -1.186 119.323 120.500 0.016 0.000 2.569 68 R HA 0.381 4.721 4.340 0.001 0.000 0.422 68 R C -0.330 175.980 176.300 0.017 0.000 0.980 68 R CA 0.213 56.325 56.100 0.021 0.000 1.164 68 R CB 0.057 30.381 30.300 0.041 0.000 1.520 68 R HN 0.160 nan 8.270 nan 0.000 0.567 69 T N 2.837 117.393 114.554 0.004 0.000 3.155 69 T HA 0.318 4.668 4.350 0.001 0.000 0.384 69 T C -2.632 172.040 174.700 -0.047 0.000 1.351 69 T CA -1.524 60.566 62.100 -0.017 0.000 1.198 69 T CB 1.529 70.392 68.868 -0.008 0.000 1.106 69 T HN -0.042 nan 8.240 nan 0.000 0.564 70 P HA 0.166 nan 4.420 nan 0.000 0.255 70 P C 1.101 178.347 177.300 -0.090 0.000 1.161 70 P CA 1.310 64.375 63.100 -0.059 0.000 0.768 70 P CB 0.065 31.734 31.700 -0.050 0.000 0.746 71 G N 2.136 110.880 108.800 -0.094 0.000 2.157 71 G HA2 -0.227 3.733 3.960 0.001 0.000 0.239 71 G HA3 -0.227 3.733 3.960 0.001 0.000 0.239 71 G C 0.166 174.964 174.900 -0.169 0.000 0.982 71 G CA 0.031 45.056 45.100 -0.126 0.000 0.650 71 G HN 0.659 nan 8.290 nan 0.000 0.527 72 S N 1.282 116.895 115.700 -0.146 0.000 2.515 72 S HA 0.471 4.941 4.470 0.001 0.000 0.285 72 S C 0.618 175.135 174.600 -0.139 0.000 1.265 72 S CA -0.366 57.736 58.200 -0.163 0.000 1.079 72 S CB 1.059 64.201 63.200 -0.098 0.000 0.877 72 S HN 0.432 nan 8.310 nan 0.000 0.493 73 R N 2.833 123.223 120.500 -0.184 0.000 2.272 73 R HA 0.152 4.493 4.340 0.001 0.000 0.334 73 R C -0.103 176.154 176.300 -0.072 0.000 1.117 73 R CA -0.271 55.761 56.100 -0.114 0.000 0.966 73 R CB -0.675 29.559 30.300 -0.110 0.000 1.049 73 R HN 0.641 nan 8.270 nan 0.000 0.477 74 N N 4.168 122.852 118.700 -0.027 0.000 3.103 74 N HA 0.002 4.742 4.740 0.001 0.000 0.305 74 N C 0.940 176.489 175.510 0.064 0.000 1.232 74 N CA -0.035 53.028 53.050 0.022 0.000 1.190 74 N CB -0.033 38.462 38.487 0.013 0.000 1.461 74 N HN 0.554 nan 8.380 nan 0.000 0.538 75 L N -0.416 120.852 121.223 0.075 0.000 2.081 75 L HA -0.252 4.088 4.340 0.001 0.000 0.212 75 L C 1.789 178.789 176.870 0.217 0.000 1.080 75 L CA 1.002 55.924 54.840 0.136 0.000 0.754 75 L CB -0.292 41.829 42.059 0.103 0.000 0.893 75 L HN 0.475 nan 8.230 nan 0.000 0.433 76 c N -0.787 117.973 118.600 0.267 0.000 2.576 76 c HA 0.033 4.603 4.570 0.001 0.000 0.267 76 c C 1.424 175.578 174.090 0.107 0.000 1.364 76 c CA -0.103 56.344 56.329 0.197 0.000 1.723 76 c CB -2.028 40.603 42.510 0.202 0.000 1.778 76 c HN 0.685 nan 8.230 nan 0.000 0.572 77 N N 0.820 119.573 118.700 0.089 0.000 2.725 77 N HA -0.208 4.532 4.740 0.001 0.000 0.251 77 N C -0.501 175.028 175.510 0.032 0.000 1.031 77 N CA 0.458 53.538 53.050 0.049 0.000 0.720 77 N CB -0.795 37.717 38.487 0.041 0.000 0.930 77 N HN 0.769 nan 8.380 nan 0.000 0.543 78 I N -4.002 116.587 120.570 0.032 0.000 2.969 78 I HA 0.709 4.879 4.170 0.001 0.000 0.307 78 I C -2.855 173.251 176.117 -0.019 0.000 1.149 78 I CA -2.508 58.795 61.300 0.006 0.000 1.008 78 I CB 2.212 40.215 38.000 0.005 0.000 1.232 78 I HN -0.243 nan 8.210 nan 0.000 0.435 79 P HA 0.239 nan 4.420 nan 0.000 0.275 79 P C 0.215 177.433 177.300 -0.135 0.000 1.227 79 P CA -0.405 62.648 63.100 -0.079 0.000 0.781 79 P CB 0.943 32.604 31.700 -0.065 0.000 0.906 80 c N 1.096 119.545 118.600 -0.252 0.000 2.419 80 c HA -0.129 4.441 4.570 0.001 0.000 0.281 80 c C 2.672 176.513 174.090 -0.415 0.000 1.336 80 c CA 1.750 57.788 56.329 -0.485 0.000 1.770 80 c CB -1.787 40.039 42.510 -1.139 0.000 1.929 80 c HN 0.683 nan 8.230 nan 0.000 0.509 81 S N 1.769 117.312 115.700 -0.262 0.000 2.442 81 S HA -0.095 4.376 4.470 0.001 0.000 0.236 81 S C 1.884 176.450 174.600 -0.057 0.000 1.007 81 S CA 1.266 59.396 58.200 -0.115 0.000 0.965 81 S CB -0.438 62.723 63.200 -0.066 0.000 0.773 81 S HN 0.645 nan 8.310 nan 0.000 0.504 82 A N 1.571 124.351 122.820 -0.067 0.000 1.972 82 A HA 0.144 4.464 4.320 0.001 0.000 0.219 82 A C 2.003 179.572 177.584 -0.025 0.000 1.169 82 A CA 1.101 53.115 52.037 -0.038 0.000 0.635 82 A CB -0.624 18.352 19.000 -0.040 0.000 0.810 82 A HN 0.476 nan 8.150 nan 0.000 0.446 83 L N -0.609 120.600 121.223 -0.025 0.000 2.551 83 L HA 0.076 4.416 4.340 0.001 0.000 0.228 83 L C 1.764 178.670 176.870 0.059 0.000 1.153 83 L CA 1.077 55.928 54.840 0.019 0.000 0.851 83 L CB -0.694 41.400 42.059 0.058 0.000 0.959 83 L HN 0.381 nan 8.230 nan 0.000 0.451 84 L N -2.299 118.959 121.223 0.058 0.000 2.616 84 L HA 0.156 4.496 4.340 0.001 0.000 0.229 84 L C 1.255 178.166 176.870 0.069 0.000 1.110 84 L CA -0.126 54.767 54.840 0.089 0.000 0.884 84 L CB 0.091 42.219 42.059 0.115 0.000 1.115 84 L HN 0.072 nan 8.230 nan 0.000 0.481 85 S N 0.178 115.905 115.700 0.046 0.000 2.566 85 S HA -0.058 4.412 4.470 0.001 0.000 0.280 85 S C 1.512 176.162 174.600 0.083 0.000 1.343 85 S CA 0.251 58.480 58.200 0.048 0.000 1.036 85 S CB 0.946 64.161 63.200 0.024 0.000 0.866 85 S HN 0.397 nan 8.310 nan 0.000 0.526 86 S N 1.937 117.694 115.700 0.096 0.000 2.555 86 S HA -0.001 4.470 4.470 0.001 0.000 0.230 86 S C 0.301 175.030 174.600 0.215 0.000 0.978 86 S CA 0.213 58.506 58.200 0.156 0.000 0.934 86 S CB -0.219 63.030 63.200 0.081 0.000 0.766 86 S HN 0.770 nan 8.310 nan 0.000 0.533 87 D N 1.653 122.128 120.400 0.126 0.000 2.233 87 D HA 0.238 4.879 4.640 0.001 0.000 0.240 87 D C 1.077 177.380 176.300 0.005 0.000 1.074 87 D CA -0.724 53.336 54.000 0.100 0.000 0.838 87 D CB 1.290 42.123 40.800 0.054 0.000 1.124 87 D HN 0.387 nan 8.370 nan 0.000 0.475 88 I N 0.793 121.318 120.570 -0.075 0.000 3.578 88 I HA -0.011 4.159 4.170 0.001 0.000 0.295 88 I C 1.278 177.168 176.117 -0.378 0.000 1.280 88 I CA -0.111 61.040 61.300 -0.248 0.000 1.347 88 I CB -0.138 37.633 38.000 -0.380 0.000 1.051 88 I HN 0.131 nan 8.210 nan 0.000 0.460 89 T N 2.208 116.492 114.554 -0.450 0.000 2.597 89 T HA -0.293 4.057 4.350 0.001 0.000 0.267 89 T C 2.191 176.712 174.700 -0.298 0.000 1.053 89 T CA 2.288 64.076 62.100 -0.519 0.000 1.165 89 T CB -0.613 68.102 68.868 -0.254 0.000 0.863 89 T HN 0.609 nan 8.240 nan 0.000 0.427 90 A N 1.113 123.827 122.820 -0.177 0.000 1.917 90 A HA -0.155 4.165 4.320 0.001 0.000 0.219 90 A C 2.669 180.177 177.584 -0.127 0.000 1.182 90 A CA 2.271 54.237 52.037 -0.119 0.000 0.633 90 A CB -1.098 17.860 19.000 -0.070 0.000 0.819 90 A HN 0.439 nan 8.150 nan 0.000 0.448 91 S N -0.839 114.774 115.700 -0.145 0.000 2.368 91 S HA -0.111 4.360 4.470 0.001 0.000 0.224 91 S C 1.927 176.406 174.600 -0.202 0.000 1.029 91 S CA 1.363 59.482 58.200 -0.135 0.000 0.988 91 S CB -0.402 62.720 63.200 -0.130 0.000 0.838 91 S HN 0.354 nan 8.310 nan 0.000 0.462 92 V N 2.855 122.587 119.914 -0.303 0.000 2.343 92 V HA -0.172 3.948 4.120 0.001 0.000 0.247 92 V C 2.128 178.011 176.094 -0.353 0.000 1.051 92 V CA 1.586 63.652 62.300 -0.389 0.000 1.036 92 V CB -0.760 30.774 31.823 -0.483 0.000 0.654 92 V HN 0.432 nan 8.190 nan 0.000 0.451 93 N N -0.712 117.827 118.700 -0.268 0.000 2.188 93 N HA -0.158 4.583 4.740 0.001 0.000 0.184 93 N C 1.811 177.231 175.510 -0.151 0.000 1.018 93 N CA 1.703 54.632 53.050 -0.201 0.000 0.858 93 N CB -0.758 37.651 38.487 -0.130 0.000 0.989 93 N HN 0.519 nan 8.380 nan 0.000 0.426 94 c N 0.766 119.292 118.600 -0.123 0.000 2.450 94 c HA 0.196 4.767 4.570 0.001 0.000 0.279 94 c C 2.725 176.718 174.090 -0.161 0.000 1.335 94 c CA 0.710 56.981 56.329 -0.096 0.000 1.749 94 c CB -1.185 41.301 42.510 -0.040 0.000 1.963 94 c HN 0.457 nan 8.230 nan 0.000 0.501 95 A N 0.675 123.420 122.820 -0.125 0.000 1.877 95 A HA -0.197 4.124 4.320 0.001 0.000 0.216 95 A C 2.200 179.776 177.584 -0.014 0.000 1.186 95 A CA 1.821 53.862 52.037 0.006 0.000 0.620 95 A CB -0.607 18.352 19.000 -0.069 0.000 0.822 95 A HN 0.723 nan 8.150 nan 0.000 0.443 96 K N -0.440 119.821 120.400 -0.230 0.000 2.103 96 K HA -0.213 4.107 4.320 0.001 0.000 0.207 96 K C 2.126 178.745 176.600 0.032 0.000 1.048 96 K CA 1.774 57.909 56.287 -0.253 0.000 0.930 96 K CB -0.140 31.992 32.500 -0.614 0.000 0.716 96 K HN 0.513 nan 8.250 nan 0.000 0.444 97 K N 1.444 121.825 120.400 -0.031 0.000 2.155 97 K HA -0.038 4.283 4.320 0.001 0.000 0.203 97 K C 1.778 178.360 176.600 -0.030 0.000 1.052 97 K CA 0.844 57.151 56.287 0.032 0.000 0.948 97 K CB 0.064 32.601 32.500 0.061 0.000 0.728 97 K HN 0.048 nan 8.250 nan 0.000 0.448 98 I N 0.307 120.725 120.570 -0.253 0.000 2.277 98 I HA -0.090 4.080 4.170 0.001 0.000 0.243 98 I C 0.839 176.897 176.117 -0.098 0.000 1.094 98 I CA 0.233 61.267 61.300 -0.445 0.000 1.393 98 I CB 0.070 37.568 38.000 -0.838 0.000 1.078 98 I HN -0.088 nan 8.210 nan 0.000 0.417 105 M N 1.660 121.064 119.600 -0.326 0.000 2.530 105 M HA 0.001 4.481 4.480 0.001 0.000 0.261 105 M C 1.820 177.978 176.300 -0.236 0.000 1.067 105 M CA 0.740 55.645 55.300 -0.658 0.000 1.071 105 M CB -0.488 30.837 32.600 -2.125 0.000 1.405 105 M HN 0.353 nan 8.290 nan 0.000 0.478 106 N N 0.626 119.373 118.700 0.078 0.000 2.417 106 N HA -0.136 4.604 4.740 0.001 0.000 0.187 106 N C 1.654 177.225 175.510 0.101 0.000 1.027 106 N CA 0.784 54.000 53.050 0.276 0.000 0.891 106 N CB 0.017 38.622 38.487 0.196 0.000 0.956 106 N HN 0.380 nan 8.380 nan 0.000 0.442 107 A N 0.887 123.648 122.820 -0.099 0.000 1.940 107 A HA -0.133 4.187 4.320 0.001 0.000 0.219 107 A C 0.636 178.014 177.584 -0.343 0.000 1.176 107 A CA 0.742 52.574 52.037 -0.341 0.000 0.631 107 A CB -0.278 18.289 19.000 -0.722 0.000 0.814 107 A HN 0.356 nan 8.150 nan 0.000 0.446 108 W N 0.834 122.135 121.300 0.001 0.000 2.422 108 W HA 0.354 5.014 4.660 -0.000 0.000 0.349 108 W C 0.761 177.366 176.519 0.143 0.000 1.062 108 W CA -0.789 56.590 57.345 0.057 0.000 1.497 108 W CB 0.375 29.841 29.460 0.009 0.000 1.407 108 W HN 0.056 nan 8.180 nan 0.000 0.393 109 V N 3.596 123.630 119.914 0.200 0.000 2.332 109 V HA -0.343 3.777 4.120 0.001 0.000 0.248 109 V C 2.298 178.441 176.094 0.082 0.000 1.055 109 V CA 2.683 65.054 62.300 0.119 0.000 1.038 109 V CB -0.893 30.966 31.823 0.060 0.000 0.651 109 V HN 0.633 nan 8.190 nan 0.000 0.450 110 A N -1.217 121.669 122.820 0.110 0.000 1.968 110 A HA -0.237 4.083 4.320 0.001 0.000 0.217 110 A C 1.925 179.456 177.584 -0.088 0.000 1.169 110 A CA 1.525 53.553 52.037 -0.015 0.000 0.638 110 A CB -0.788 18.241 19.000 0.048 0.000 0.812 110 A HN 0.769 nan 8.150 nan 0.000 0.446 111 W N 0.692 121.959 121.300 -0.054 0.000 2.358 111 W HA -0.164 4.496 4.660 0.001 0.000 0.303 111 W C 2.252 178.708 176.519 -0.104 0.000 1.208 111 W CA 1.865 59.148 57.345 -0.103 0.000 1.274 111 W CB -0.220 29.189 29.460 -0.086 0.000 1.138 111 W HN 0.249 nan 8.180 nan 0.000 0.515 112 R N 0.197 120.586 120.500 -0.185 0.000 2.083 112 R HA -0.215 4.125 4.340 0.001 0.000 0.237 112 R C 1.952 177.983 176.300 -0.448 0.000 1.137 112 R CA 2.414 58.233 56.100 -0.468 0.000 0.951 112 R CB -0.661 29.604 30.300 -0.057 0.000 0.851 112 R HN 0.396 nan 8.270 nan 0.000 0.434 113 N N -0.988 117.532 118.700 -0.300 0.000 2.333 113 N HA -0.041 4.699 4.740 0.001 0.000 0.178 113 N C 1.204 176.524 175.510 -0.316 0.000 1.018 113 N CA 0.538 53.433 53.050 -0.258 0.000 0.882 113 N CB 0.283 38.663 38.487 -0.179 0.000 0.984 113 N HN 0.121 nan 8.380 nan 0.000 0.434 114 R N -0.685 119.547 120.500 -0.447 0.000 2.344 114 R HA 0.296 4.637 4.340 0.001 0.000 0.209 114 R C 0.918 177.002 176.300 -0.360 0.000 0.886 114 R CA 0.334 56.141 56.100 -0.488 0.000 1.040 114 R CB 0.130 29.831 30.300 -0.999 0.000 1.114 114 R HN 0.279 nan 8.270 nan 0.000 0.547 115 c N 0.792 119.122 118.600 -0.451 0.000 2.553 115 c HA 0.209 4.780 4.570 0.001 0.000 0.447 115 c C 1.144 174.999 174.090 -0.392 0.000 1.351 115 c CA -0.478 55.668 56.329 -0.305 0.000 2.354 115 c CB 0.332 42.696 42.510 -0.243 0.000 2.905 115 c HN 0.254 nan 8.230 nan 0.000 0.554 116 K N 1.639 121.532 120.400 -0.844 0.000 2.416 116 K HA 0.350 4.670 4.320 0.001 0.000 0.283 116 K C 0.731 177.140 176.600 -0.318 0.000 1.037 116 K CA 1.201 57.080 56.287 -0.680 0.000 0.995 116 K CB -0.089 31.680 32.500 -1.218 0.000 0.938 116 K HN 0.668 nan 8.250 nan 0.000 0.475 117 G N 2.807 111.523 108.800 -0.140 0.000 2.212 117 G HA2 -0.246 3.714 3.960 0.001 0.000 0.255 117 G HA3 -0.246 3.714 3.960 0.001 0.000 0.255 117 G C -0.031 174.841 174.900 -0.046 0.000 1.062 117 G CA 0.521 45.576 45.100 -0.074 0.000 0.815 117 G HN 0.941 nan 8.290 nan 0.000 0.497 118 T N -3.633 110.915 114.554 -0.011 0.000 2.773 118 T HA 0.611 4.962 4.350 0.001 0.000 0.278 118 T C -0.364 174.385 174.700 0.082 0.000 1.011 118 T CA 0.164 62.287 62.100 0.039 0.000 1.014 118 T CB 2.176 71.088 68.868 0.073 0.000 1.293 118 T HN 0.074 nan 8.240 nan 0.000 0.554 119 D N 1.385 121.842 120.400 0.095 0.000 2.713 119 D HA 0.172 4.812 4.640 0.001 0.000 0.229 119 D C 1.702 178.104 176.300 0.170 0.000 1.136 119 D CA -0.358 53.700 54.000 0.097 0.000 1.010 119 D CB -0.366 40.465 40.800 0.051 0.000 1.084 119 D HN 0.538 nan 8.370 nan 0.000 0.495 120 V N 0.326 120.380 119.914 0.233 0.000 2.759 120 V HA -0.156 3.964 4.120 0.001 0.000 0.256 120 V C 1.759 178.089 176.094 0.393 0.000 1.080 120 V CA 0.991 63.529 62.300 0.395 0.000 1.101 120 V CB -0.445 31.570 31.823 0.320 0.000 0.698 120 V HN 0.234 nan 8.190 nan 0.000 0.477 121 Q N 0.730 120.672 119.800 0.236 0.000 2.500 121 Q HA 0.121 4.461 4.340 0.001 0.000 0.213 121 Q C 2.359 178.449 176.000 0.150 0.000 0.974 121 Q CA 1.388 57.306 55.803 0.191 0.000 0.918 121 Q CB -0.549 28.268 28.738 0.132 0.000 0.980 121 Q HN 0.801 nan 8.270 nan 0.000 0.505 122 A N -0.438 122.446 122.820 0.105 0.000 1.978 122 A HA -0.171 4.149 4.320 0.001 0.000 0.220 122 A C 1.486 179.028 177.584 -0.070 0.000 1.170 122 A CA 0.971 52.987 52.037 -0.036 0.000 0.636 122 A CB -0.947 17.962 19.000 -0.152 0.000 0.810 122 A HN 0.468 nan 8.150 nan 0.000 0.448 123 W N -0.975 120.378 121.300 0.087 0.000 2.721 123 W HA 0.026 4.686 4.660 0.001 0.000 0.245 123 W C 1.364 177.922 176.519 0.065 0.000 1.276 123 W CA 0.012 57.413 57.345 0.094 0.000 1.342 123 W CB -0.117 29.419 29.460 0.127 0.000 1.135 123 W HN 0.198 nan 8.180 nan 0.000 0.654 124 I N -0.733 119.972 120.570 0.225 0.000 3.708 124 I HA 0.075 4.245 4.170 0.001 0.000 0.302 124 I C 1.332 177.498 176.117 0.082 0.000 1.255 124 I CA -0.141 61.245 61.300 0.144 0.000 1.362 124 I CB -0.836 37.248 38.000 0.141 0.000 1.100 124 I HN -0.221 nan 8.210 nan 0.000 0.434 125 R N 1.022 121.555 120.500 0.056 0.000 2.522 125 R HA 0.267 4.607 4.340 0.001 0.000 0.284 125 R C 0.996 177.305 176.300 0.015 0.000 1.032 125 R CA 1.144 57.258 56.100 0.024 0.000 1.049 125 R CB 0.137 30.435 30.300 -0.003 0.000 0.956 125 R HN 0.436 nan 8.270 nan 0.000 0.422 126 G N 2.381 111.189 108.800 0.014 0.000 2.132 126 G HA2 -0.255 3.705 3.960 0.001 0.000 0.234 126 G HA3 -0.255 3.705 3.960 0.001 0.000 0.234 126 G C -0.042 174.867 174.900 0.015 0.000 0.989 126 G CA -0.031 45.075 45.100 0.010 0.000 0.676 126 G HN 0.648 nan 8.290 nan 0.000 0.522 127 C N 0.000 119.313 119.300 0.021 0.000 2.653 127 C HA 0.000 4.460 4.460 0.001 0.000 0.325 127 C CA 0.000 59.031 59.018 0.021 0.000 1.963 127 C CB 0.000 27.757 27.740 0.029 0.000 2.134 127 C HN 0.000 nan 8.230 nan 0.000 0.568