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 1u79_1_A DATA FIRST_RESID 5 DATA SEQUENCE cEFSVSPSGL AFcDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GcKGGScLIP PASVLLFDIE YIGKA 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 5 c HA 0.000 nan 4.570 nan 0.000 0.325 5 c C 0.000 173.814 174.090 -0.461 0.000 1.270 5 c CA 0.000 56.128 56.329 -0.335 0.000 1.963 5 c CB 0.000 42.258 42.510 -0.420 0.000 2.134 6 E N 4.232 124.247 120.200 -0.308 0.000 2.180 6 E HA 0.539 4.888 4.350 -0.001 0.000 0.283 6 E C -0.583 175.855 176.600 -0.270 0.000 1.061 6 E CA -0.084 56.179 56.400 -0.229 0.000 0.861 6 E CB 0.177 29.803 29.700 -0.124 0.000 1.056 6 E HN 0.511 nan 8.360 nan 0.000 0.407 7 F N 2.856 122.742 119.950 -0.107 0.000 2.459 7 F HA 0.136 4.663 4.527 -0.001 0.000 0.346 7 F C 1.125 176.807 175.800 -0.196 0.000 1.128 7 F CA 0.004 57.909 58.000 -0.159 0.000 1.268 7 F CB 1.148 40.104 39.000 -0.074 0.000 1.161 7 F HN 0.364 nan 8.300 nan 0.000 0.583 8 S N 2.465 118.102 115.700 -0.106 0.000 2.433 8 S HA 0.575 5.044 4.470 -0.001 0.000 0.310 8 S C -0.987 173.635 174.600 0.037 0.000 1.097 8 S CA -0.735 57.386 58.200 -0.132 0.000 1.103 8 S CB 0.607 63.574 63.200 -0.388 0.000 0.992 8 S HN 0.357 nan 8.310 nan 0.000 0.469 9 V N 5.747 125.704 119.914 0.071 0.000 2.350 9 V HA 0.443 4.562 4.120 -0.001 0.000 0.276 9 V C 0.702 176.853 176.094 0.095 0.000 1.028 9 V CA -0.689 61.657 62.300 0.077 0.000 0.860 9 V CB 0.923 32.769 31.823 0.039 0.000 0.990 9 V HN 1.003 nan 8.190 nan 0.000 0.453 10 S N 5.327 121.098 115.700 0.117 0.000 2.645 10 S HA 0.374 4.843 4.470 -0.001 0.000 0.266 10 S C -1.577 173.055 174.600 0.053 0.000 1.258 10 S CA -1.026 57.232 58.200 0.096 0.000 0.990 10 S CB 0.967 64.224 63.200 0.096 0.000 0.967 10 S HN 0.498 nan 8.310 nan 0.000 0.556 11 P HA -0.109 nan 4.420 nan 0.000 0.217 11 P C 1.467 178.777 177.300 0.017 0.000 1.148 11 P CA 1.650 64.765 63.100 0.025 0.000 0.828 11 P CB -0.145 31.567 31.700 0.020 0.000 0.783 12 S N -2.784 112.926 115.700 0.017 0.000 2.558 12 S HA 0.262 4.731 4.470 -0.001 0.000 0.217 12 S C 1.717 176.321 174.600 0.007 0.000 0.975 12 S CA 0.676 58.882 58.200 0.009 0.000 0.912 12 S CB -0.696 62.507 63.200 0.005 0.000 0.776 12 S HN 0.292 nan 8.310 nan 0.000 0.526 13 G N 0.508 109.315 108.800 0.012 0.000 2.254 13 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.225 13 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.225 13 G C -0.092 174.805 174.900 -0.005 0.000 1.003 13 G CA -0.048 45.051 45.100 -0.000 0.000 0.622 13 G HN 0.654 nan 8.290 nan 0.000 0.507 14 L N 2.182 123.414 121.223 0.015 0.000 2.534 14 L HA 0.648 4.987 4.340 -0.001 0.000 0.271 14 L C 0.590 177.501 176.870 0.068 0.000 1.178 14 L CA 0.660 55.517 54.840 0.028 0.000 0.907 14 L CB 0.388 42.468 42.059 0.035 0.000 1.164 14 L HN 1.016 nan 8.230 nan 0.000 0.482 15 A N 5.384 128.221 122.820 0.028 0.000 2.384 15 A HA 0.881 5.200 4.320 -0.001 0.000 0.312 15 A C -1.031 176.722 177.584 0.281 0.000 1.113 15 A CA -0.465 51.626 52.037 0.089 0.000 0.779 15 A CB 1.084 19.985 19.000 -0.165 0.000 1.307 15 A HN 0.805 nan 8.150 nan 0.000 0.436 16 F N -0.950 119.155 119.950 0.258 0.000 2.711 16 F HA 0.731 5.257 4.527 -0.001 0.000 0.313 16 F C -0.855 175.138 175.800 0.321 0.000 1.141 16 F CA -1.642 56.555 58.000 0.327 0.000 0.941 16 F CB 0.937 40.021 39.000 0.140 0.000 1.349 16 F HN 1.045 nan 8.300 nan 0.000 0.464 17 c N 0.515 119.126 118.600 0.017 0.000 2.752 17 c HA 0.565 5.135 4.570 -0.001 0.000 0.360 17 c C -1.695 172.438 174.090 0.072 0.000 1.081 17 c CA -0.736 55.463 56.329 -0.217 0.000 1.272 17 c CB 1.032 43.342 42.510 -0.333 0.000 1.754 17 c HN 0.819 nan 8.230 nan 0.000 0.483 18 D N 2.775 123.244 120.400 0.115 0.000 2.422 18 D HA 0.182 4.821 4.640 -0.001 0.000 0.227 18 D C 1.034 177.373 176.300 0.064 0.000 1.190 18 D CA 0.097 54.190 54.000 0.156 0.000 0.905 18 D CB 1.290 42.210 40.800 0.200 0.000 1.034 18 D HN 0.629 nan 8.370 nan 0.000 0.507 19 K N 0.226 120.656 120.400 0.050 0.000 2.097 19 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 19 K C 0.480 177.102 176.600 0.038 0.000 1.049 19 K CA 0.778 57.078 56.287 0.023 0.000 0.933 19 K CB 0.476 32.991 32.500 0.025 0.000 0.717 19 K HN 0.158 nan 8.250 nan 0.000 0.442 20 V N 1.683 121.633 119.914 0.061 0.000 2.567 20 V HA 0.130 4.250 4.120 -0.001 0.000 0.298 20 V C -0.505 175.636 176.094 0.079 0.000 1.047 20 V CA -0.944 61.396 62.300 0.066 0.000 0.880 20 V CB 1.921 33.787 31.823 0.073 0.000 1.009 20 V HN -0.180 nan 8.190 nan 0.000 0.429 21 V N 4.009 123.968 119.914 0.075 0.000 2.572 21 V HA 0.416 4.536 4.120 -0.001 0.000 0.291 21 V C 1.360 177.497 176.094 0.072 0.000 1.039 21 V CA 0.455 62.799 62.300 0.074 0.000 1.055 21 V CB 1.185 33.048 31.823 0.067 0.000 0.969 21 V HN 1.000 nan 8.190 nan 0.000 0.482 22 G N 3.217 112.039 108.800 0.036 0.000 2.690 22 G HA2 0.066 4.025 3.960 -0.001 0.000 0.239 22 G HA3 0.066 4.025 3.960 -0.001 0.000 0.239 22 G C 0.186 175.076 174.900 -0.017 0.000 1.233 22 G CA 0.310 45.383 45.100 -0.045 0.000 0.847 22 G HN 1.011 nan 8.290 nan 0.000 0.588 23 Y N -1.382 118.912 120.300 -0.010 0.000 2.442 23 Y HA 0.496 5.045 4.550 -0.001 0.000 0.250 23 Y C 1.196 177.085 175.900 -0.018 0.000 1.113 23 Y CA -0.374 57.719 58.100 -0.010 0.000 1.273 23 Y CB -0.187 38.265 38.460 -0.014 0.000 1.138 23 Y HN 0.585 nan 8.280 nan 0.000 0.522 24 G N 1.541 110.050 108.800 -0.485 0.000 2.828 24 G HA2 0.502 4.462 3.960 -0.001 0.000 0.244 24 G HA3 0.502 4.462 3.960 -0.001 0.000 0.244 24 G C -2.590 172.218 174.900 -0.154 0.000 1.365 24 G CA -1.885 43.043 45.100 -0.287 0.000 1.041 24 G HN -0.015 nan 8.290 nan 0.000 0.560 25 P HA 0.175 nan 4.420 nan 0.000 0.274 25 P C -0.198 177.094 177.300 -0.014 0.000 1.237 25 P CA -0.215 62.857 63.100 -0.047 0.000 0.793 25 P CB 0.924 32.605 31.700 -0.032 0.000 0.977 26 E N 0.692 120.896 120.200 0.007 0.000 2.392 26 E HA 0.393 4.742 4.350 -0.001 0.000 0.259 26 E C -0.113 176.525 176.600 0.064 0.000 1.108 26 E CA -0.998 55.421 56.400 0.031 0.000 0.916 26 E CB 0.271 29.966 29.700 -0.009 0.000 0.989 26 E HN 0.451 nan 8.360 nan 0.000 0.432 27 A N 1.456 124.303 122.820 0.046 0.000 2.445 27 A HA 0.342 4.662 4.320 -0.001 0.000 0.242 27 A C 0.196 177.742 177.584 -0.063 0.000 1.075 27 A CA -0.358 51.652 52.037 -0.045 0.000 0.777 27 A CB 0.173 18.960 19.000 -0.354 0.000 1.013 27 A HN 0.651 nan 8.150 nan 0.000 0.493 28 V N 0.253 120.133 119.914 -0.056 0.000 2.495 28 V HA 0.495 4.614 4.120 -0.001 0.000 0.298 28 V C 0.123 176.174 176.094 -0.072 0.000 1.031 28 V CA -1.447 60.821 62.300 -0.054 0.000 0.871 28 V CB 1.418 33.223 31.823 -0.030 0.000 0.988 28 V HN 0.797 nan 8.190 nan 0.000 0.432 29 K N 2.528 122.890 120.400 -0.063 0.000 2.491 29 K HA 0.205 4.524 4.320 -0.001 0.000 0.279 29 K C 1.337 177.906 176.600 -0.052 0.000 1.026 29 K CA 1.589 57.841 56.287 -0.058 0.000 1.070 29 K CB 0.219 32.693 32.500 -0.045 0.000 0.887 29 K HN 1.724 nan 8.250 nan 0.000 0.481 30 G N 2.746 111.512 108.800 -0.056 0.000 2.176 30 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.253 30 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.253 30 G C 0.199 175.064 174.900 -0.058 0.000 0.979 30 G CA 0.571 45.642 45.100 -0.047 0.000 0.641 30 G HN 0.623 nan 8.290 nan 0.000 0.530 31 Q N -0.111 119.643 119.800 -0.077 0.000 2.299 31 Q HA 0.635 4.975 4.340 -0.001 0.000 0.246 31 Q C 0.044 175.971 176.000 -0.121 0.000 0.935 31 Q CA -0.898 54.858 55.803 -0.078 0.000 0.887 31 Q CB 0.805 29.507 28.738 -0.060 0.000 1.223 31 Q HN 0.378 nan 8.270 nan 0.000 0.439 32 L N 6.145 127.311 121.223 -0.095 0.000 2.315 32 L HA 0.376 4.716 4.340 -0.001 0.000 0.283 32 L C -0.690 176.100 176.870 -0.134 0.000 1.089 32 L CA 0.273 55.041 54.840 -0.120 0.000 0.833 32 L CB 0.348 42.373 42.059 -0.058 0.000 1.170 32 L HN 0.613 nan 8.230 nan 0.000 0.442 33 I N 1.315 121.730 120.570 -0.257 0.000 3.206 33 I HA 0.633 4.802 4.170 -0.001 0.000 0.313 33 I C -0.986 175.057 176.117 -0.123 0.000 1.103 33 I CA -1.118 60.088 61.300 -0.157 0.000 0.985 33 I CB 2.100 40.013 38.000 -0.146 0.000 1.240 33 I HN 0.407 nan 8.210 nan 0.000 0.464 34 K N 2.016 122.441 120.400 0.041 0.000 2.324 34 K HA 0.841 5.160 4.320 -0.001 0.000 0.253 34 K C -1.253 175.464 176.600 0.196 0.000 0.932 34 K CA -0.826 55.520 56.287 0.099 0.000 0.799 34 K CB 2.268 34.793 32.500 0.042 0.000 1.154 34 K HN 0.842 nan 8.250 nan 0.000 0.425 35 A N 2.489 125.461 122.820 0.254 0.000 2.488 35 A HA 0.424 4.744 4.320 -0.001 0.000 0.298 35 A C -1.465 176.251 177.584 0.220 0.000 1.044 35 A CA -0.773 51.436 52.037 0.287 0.000 0.693 35 A CB 0.898 20.132 19.000 0.391 0.000 1.272 35 A HN 0.680 nan 8.150 nan 0.000 0.402 36 H N 0.536 119.736 119.070 0.218 0.000 2.483 36 H HA 0.688 5.243 4.556 -0.001 0.000 0.338 36 H C -1.003 174.472 175.328 0.244 0.000 1.152 36 H CA 0.693 56.770 56.048 0.048 0.000 1.264 36 H CB 1.585 31.274 29.762 -0.122 0.000 1.510 36 H HN 0.779 nan 8.280 nan 0.000 0.530 37 Y N -1.720 118.703 120.300 0.205 0.000 2.677 37 Y HA 0.497 5.047 4.550 -0.001 0.000 0.334 37 Y C -2.119 173.991 175.900 0.349 0.000 1.196 37 Y CA -1.024 57.273 58.100 0.328 0.000 1.059 37 Y CB 0.482 39.225 38.460 0.473 0.000 1.315 37 Y HN 0.209 nan 8.280 nan 0.000 0.455 38 V N 1.888 122.061 119.914 0.432 0.000 2.569 38 V HA 0.796 4.915 4.120 -0.001 0.000 0.301 38 V C -0.088 176.100 176.094 0.158 0.000 1.044 38 V CA -0.271 62.152 62.300 0.204 0.000 0.874 38 V CB 1.656 33.560 31.823 0.135 0.000 1.002 38 V HN 1.217 nan 8.190 nan 0.000 0.424 39 G N 3.984 112.661 108.800 -0.206 0.000 2.417 39 G HA2 0.742 4.701 3.960 -0.001 0.000 0.320 39 G HA3 0.742 4.701 3.960 -0.001 0.000 0.320 39 G C -0.852 173.252 174.900 -1.326 0.000 1.204 39 G CA -0.549 43.903 45.100 -1.079 0.000 0.923 39 G HN 0.615 nan 8.290 nan 0.000 0.466 40 K N 1.798 121.772 120.400 -0.711 0.000 2.443 40 K HA 0.531 4.850 4.320 -0.001 0.000 0.251 40 K C -0.440 176.237 176.600 0.129 0.000 0.972 40 K CA -0.819 55.320 56.287 -0.246 0.000 0.833 40 K CB 2.665 35.104 32.500 -0.102 0.000 1.317 40 K HN 0.294 nan 8.250 nan 0.000 0.441 41 L N 1.267 122.622 121.223 0.221 0.000 2.469 41 L HA 0.189 4.528 4.340 -0.001 0.000 0.253 41 L C 1.353 178.285 176.870 0.104 0.000 1.143 41 L CA -0.474 54.480 54.840 0.190 0.000 0.804 41 L CB 0.465 42.618 42.059 0.157 0.000 1.214 41 L HN 0.632 nan 8.230 nan 0.000 0.476 42 E N 1.130 121.379 120.200 0.081 0.000 2.515 42 E HA -0.114 4.236 4.350 -0.001 0.000 0.201 42 E C 0.669 177.302 176.600 0.054 0.000 1.071 42 E CA 0.337 56.776 56.400 0.065 0.000 0.880 42 E CB -0.189 29.542 29.700 0.052 0.000 0.828 42 E HN 0.536 nan 8.360 nan 0.000 0.540 43 N N -0.979 117.753 118.700 0.053 0.000 2.205 43 N HA 0.034 4.773 4.740 -0.001 0.000 0.201 43 N C 1.197 176.729 175.510 0.037 0.000 1.128 43 N CA 0.706 53.781 53.050 0.041 0.000 0.867 43 N CB 0.777 39.286 38.487 0.036 0.000 0.996 43 N HN 0.076 nan 8.380 nan 0.000 0.503 44 G N 0.200 109.025 108.800 0.041 0.000 2.194 44 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.236 44 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.236 44 G C -0.128 174.784 174.900 0.021 0.000 0.987 44 G CA -0.004 45.112 45.100 0.028 0.000 0.635 44 G HN 0.460 nan 8.290 nan 0.000 0.520 45 K N 1.543 121.966 120.400 0.040 0.000 2.383 45 K HA 0.415 4.735 4.320 -0.001 0.000 0.286 45 K C 0.416 177.036 176.600 0.033 0.000 1.051 45 K CA -0.079 56.234 56.287 0.044 0.000 0.974 45 K CB 0.766 33.307 32.500 0.069 0.000 0.968 45 K HN 0.137 nan 8.250 nan 0.000 0.475 46 V N 7.863 127.769 119.914 -0.013 0.000 2.427 46 V HA 0.034 4.154 4.120 -0.001 0.000 0.268 46 V C 0.932 177.000 176.094 -0.043 0.000 1.046 46 V CA -0.190 62.046 62.300 -0.106 0.000 0.970 46 V CB -0.102 31.668 31.823 -0.089 0.000 1.001 46 V HN 0.709 nan 8.190 nan 0.000 0.476 47 F N 1.398 121.353 119.950 0.007 0.000 2.749 47 F HA 0.583 5.109 4.527 -0.001 0.000 0.300 47 F C 0.339 176.171 175.800 0.053 0.000 1.103 47 F CA -0.474 57.535 58.000 0.015 0.000 1.342 47 F CB 0.185 39.182 39.000 -0.005 0.000 1.098 47 F HN 0.506 nan 8.300 nan 0.000 0.586 48 D N -0.239 120.073 120.400 -0.147 0.000 2.884 48 D HA 0.395 5.035 4.640 -0.001 0.000 0.255 48 D C -1.530 174.747 176.300 -0.038 0.000 1.142 48 D CA -0.071 53.967 54.000 0.063 0.000 0.726 48 D CB 1.454 42.488 40.800 0.391 0.000 1.436 48 D HN 0.223 nan 8.370 nan 0.000 0.441 49 S N 0.362 116.009 115.700 -0.090 0.000 2.543 49 S HA 0.471 4.940 4.470 -0.001 0.000 0.274 49 S C 0.738 175.033 174.600 -0.509 0.000 1.149 49 S CA 0.123 58.100 58.200 -0.373 0.000 0.866 49 S CB 1.061 64.217 63.200 -0.074 0.000 1.111 49 S HN 0.658 nan 8.310 nan 0.000 0.457 50 S N 1.101 116.240 115.700 -0.936 0.000 2.382 50 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 50 S C 1.407 175.849 174.600 -0.264 0.000 1.027 50 S CA 1.085 58.972 58.200 -0.522 0.000 0.991 50 S CB -1.185 61.749 63.200 -0.443 0.000 0.823 50 S HN 0.762 nan 8.310 nan 0.000 0.469 51 Y N 2.710 122.983 120.300 -0.045 0.000 2.165 51 Y HA -0.072 4.478 4.550 -0.001 0.000 0.286 51 Y C 2.715 178.602 175.900 -0.021 0.000 1.155 51 Y CA 1.077 59.164 58.100 -0.021 0.000 1.164 51 Y CB -1.058 37.361 38.460 -0.068 0.000 0.978 51 Y HN 0.366 nan 8.280 nan 0.000 0.513 52 N N 0.410 119.162 118.700 0.088 0.000 2.309 52 N HA -0.123 4.616 4.740 -0.001 0.000 0.182 52 N C 1.459 176.991 175.510 0.037 0.000 1.018 52 N CA 0.937 54.019 53.050 0.053 0.000 0.876 52 N CB -0.046 38.460 38.487 0.031 0.000 0.972 52 N HN 0.219 nan 8.380 nan 0.000 0.434 53 R N -1.213 119.297 120.500 0.017 0.000 2.275 53 R HA 0.204 4.544 4.340 -0.001 0.000 0.199 53 R C 1.044 177.365 176.300 0.036 0.000 0.989 53 R CA 0.624 56.739 56.100 0.025 0.000 1.016 53 R CB 0.132 30.445 30.300 0.022 0.000 0.918 53 R HN 0.271 nan 8.270 nan 0.000 0.473 54 G N 2.066 110.895 108.800 0.049 0.000 2.148 54 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 54 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 54 G C -0.187 174.760 174.900 0.078 0.000 0.981 54 G CA 0.889 46.031 45.100 0.070 0.000 0.670 54 G HN 0.454 nan 8.290 nan 0.000 0.528 55 K N -1.121 119.315 120.400 0.059 0.000 2.587 55 K HA 0.666 4.985 4.320 -0.001 0.000 0.276 55 K C -3.324 173.230 176.600 -0.077 0.000 0.956 55 K CA -1.927 54.384 56.287 0.040 0.000 0.857 55 K CB 2.453 34.971 32.500 0.029 0.000 1.431 55 K HN 0.011 nan 8.250 nan 0.000 0.420 56 P HA 0.056 nan 4.420 nan 0.000 0.274 56 P C -0.783 176.478 177.300 -0.066 0.000 1.246 56 P CA -0.642 62.148 63.100 -0.518 0.000 0.795 56 P CB 0.626 31.915 31.700 -0.685 0.000 1.006 57 L N 1.286 122.587 121.223 0.129 0.000 2.290 57 L HA 0.330 4.669 4.340 -0.001 0.000 0.284 57 L C -0.195 176.886 176.870 0.352 0.000 1.078 57 L CA 0.480 55.473 54.840 0.255 0.000 0.815 57 L CB 0.395 42.632 42.059 0.297 0.000 1.162 57 L HN 0.268 nan 8.230 nan 0.000 0.435 58 T N 7.159 121.876 114.554 0.271 0.000 2.758 58 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 58 T C -0.757 174.148 174.700 0.341 0.000 0.981 58 T CA -0.012 62.230 62.100 0.237 0.000 0.965 58 T CB 0.084 69.016 68.868 0.106 0.000 0.927 58 T HN 0.479 nan 8.240 nan 0.000 0.448 59 F N 0.412 120.382 119.950 0.034 0.000 2.741 59 F HA 0.659 5.185 4.527 -0.001 0.000 0.311 59 F C -0.973 174.836 175.800 0.014 0.000 1.149 59 F CA -1.716 56.293 58.000 0.016 0.000 0.930 59 F CB 1.332 40.335 39.000 0.006 0.000 1.312 59 F HN 0.276 nan 8.300 nan 0.000 0.450 60 R N 1.959 122.450 120.500 -0.015 0.000 2.404 60 R HA 0.671 5.010 4.340 -0.001 0.000 0.291 60 R C -1.212 175.028 176.300 -0.100 0.000 1.025 60 R CA -0.745 55.273 56.100 -0.137 0.000 0.991 60 R CB 1.976 32.250 30.300 -0.043 0.000 1.053 60 R HN 0.780 nan 8.270 nan 0.000 0.479 61 I N 0.906 121.348 120.570 -0.214 0.000 2.440 61 I HA 0.335 4.505 4.170 -0.001 0.000 0.294 61 I C 1.000 177.093 176.117 -0.040 0.000 0.995 61 I CA 0.621 61.860 61.300 -0.103 0.000 1.306 61 I CB 1.436 39.293 38.000 -0.238 0.000 1.407 61 I HN 0.962 nan 8.210 nan 0.000 0.501 62 G N 4.361 113.166 108.800 0.009 0.000 2.148 62 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.254 62 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.254 62 G C 0.346 175.245 174.900 -0.002 0.000 0.981 62 G CA 0.424 45.519 45.100 -0.009 0.000 0.670 62 G HN 1.589 nan 8.290 nan 0.000 0.528 63 V N -3.611 116.313 119.914 0.015 0.000 3.078 63 V HA 0.699 4.818 4.120 -0.001 0.000 0.344 63 V C 1.436 177.536 176.094 0.011 0.000 1.409 63 V CA 0.810 63.115 62.300 0.008 0.000 1.146 63 V CB 0.104 31.931 31.823 0.006 0.000 1.126 63 V HN 2.139 nan 8.190 nan 0.000 0.513 64 G N 0.906 109.714 108.800 0.013 0.000 2.198 64 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.257 64 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.257 64 G C 0.429 175.325 174.900 -0.007 0.000 1.042 64 G CA 0.736 45.833 45.100 -0.005 0.000 0.791 64 G HN 0.660 nan 8.290 nan 0.000 0.502 65 E N -1.145 119.069 120.200 0.023 0.000 2.447 65 E HA 0.346 4.696 4.350 -0.001 0.000 0.195 65 E C 1.235 177.789 176.600 -0.077 0.000 1.028 65 E CA 0.902 57.312 56.400 0.017 0.000 0.876 65 E CB 0.298 30.064 29.700 0.111 0.000 0.885 65 E HN 0.902 nan 8.360 nan 0.000 0.500 66 V N -1.433 118.413 119.914 -0.112 0.000 3.167 66 V HA 0.403 4.522 4.120 -0.001 0.000 0.310 66 V C 0.242 176.190 176.094 -0.244 0.000 1.207 66 V CA -1.480 60.640 62.300 -0.300 0.000 1.059 66 V CB 1.117 32.652 31.823 -0.479 0.000 1.079 66 V HN 0.107 nan 8.190 nan 0.000 0.446 67 I N -1.312 119.032 120.570 -0.377 0.000 2.872 67 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 67 I C 1.552 177.580 176.117 -0.148 0.000 1.216 67 I CA -0.017 61.094 61.300 -0.315 0.000 1.424 67 I CB 0.183 37.891 38.000 -0.486 0.000 1.351 67 I HN 0.862 nan 8.210 nan 0.000 0.592 68 K N 3.864 124.195 120.400 -0.115 0.000 2.113 68 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 68 K C 1.954 178.546 176.600 -0.013 0.000 1.047 68 K CA 1.915 58.171 56.287 -0.052 0.000 0.928 68 K CB -0.517 31.950 32.500 -0.055 0.000 0.716 68 K HN 1.016 nan 8.250 nan 0.000 0.446 69 G N -0.277 108.519 108.800 -0.006 0.000 2.448 69 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 69 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 69 G C 0.886 175.842 174.900 0.094 0.000 1.127 69 G CA 0.619 45.748 45.100 0.049 0.000 0.766 69 G HN 0.346 nan 8.290 nan 0.000 0.552 70 W N 0.888 122.066 121.300 -0.204 0.000 2.443 70 W HA 0.176 4.835 4.660 -0.001 0.000 0.296 70 W C 2.174 178.616 176.519 -0.128 0.000 1.202 70 W CA 0.747 57.958 57.345 -0.224 0.000 1.312 70 W CB -0.191 29.061 29.460 -0.348 0.000 1.120 70 W HN 0.099 nan 8.180 nan 0.000 0.536 71 D N -0.359 120.115 120.400 0.124 0.000 2.084 71 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 71 D C 1.997 178.284 176.300 -0.021 0.000 0.990 71 D CA 1.651 55.681 54.000 0.051 0.000 0.826 71 D CB -0.571 40.248 40.800 0.031 0.000 0.971 71 D HN 0.291 nan 8.370 nan 0.000 0.453 72 Q N -0.219 119.565 119.800 -0.026 0.000 2.119 72 Q HA -0.007 4.332 4.340 -0.001 0.000 0.201 72 Q C 2.253 178.197 176.000 -0.095 0.000 0.972 72 Q CA 1.214 56.984 55.803 -0.056 0.000 0.847 72 Q CB -0.198 28.517 28.738 -0.038 0.000 0.903 72 Q HN 0.249 nan 8.270 nan 0.000 0.433 73 G N 0.476 109.222 108.800 -0.090 0.000 2.471 73 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.219 73 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.219 73 G C 1.321 176.095 174.900 -0.209 0.000 1.125 73 G CA 0.440 45.458 45.100 -0.137 0.000 0.775 73 G HN 0.209 nan 8.290 nan 0.000 0.548 74 I N -1.122 119.320 120.570 -0.214 0.000 3.172 74 I HA 0.210 4.380 4.170 -0.001 0.000 0.278 74 I C 2.071 178.036 176.117 -0.253 0.000 1.174 74 I CA 0.038 61.174 61.300 -0.273 0.000 1.445 74 I CB 0.250 38.062 38.000 -0.313 0.000 1.175 74 I HN 0.050 nan 8.210 nan 0.000 0.447 75 L N 0.717 121.826 121.223 -0.190 0.000 2.375 75 L HA 0.366 4.705 4.340 -0.001 0.000 0.215 75 L C 0.807 177.592 176.870 -0.143 0.000 1.108 75 L CA 0.870 55.613 54.840 -0.161 0.000 0.830 75 L CB -0.265 41.724 42.059 -0.117 0.000 0.959 75 L HN 0.315 nan 8.230 nan 0.000 0.457 76 G N -1.524 107.183 108.800 -0.155 0.000 2.619 76 G HA2 0.164 4.124 3.960 -0.001 0.000 0.686 76 G HA3 0.164 4.124 3.960 -0.001 0.000 0.686 76 G C -0.641 174.193 174.900 -0.109 0.000 1.256 76 G CA -0.260 44.746 45.100 -0.157 0.000 0.826 76 G HN 0.437 nan 8.290 nan 0.000 0.619 77 S N -0.939 114.701 115.700 -0.100 0.000 2.724 77 S HA 0.574 5.043 4.470 -0.001 0.000 0.278 77 S C -1.423 173.148 174.600 -0.047 0.000 1.190 77 S CA 0.016 58.179 58.200 -0.062 0.000 0.860 77 S CB 1.254 64.424 63.200 -0.051 0.000 1.206 77 S HN 0.919 nan 8.310 nan 0.000 0.507 78 D N 1.116 121.501 120.400 -0.025 0.000 2.487 78 D HA 0.448 5.087 4.640 -0.001 0.000 0.243 78 D C 1.219 177.522 176.300 0.005 0.000 1.154 78 D CA 2.214 56.209 54.000 -0.009 0.000 0.876 78 D CB 0.394 41.193 40.800 -0.001 0.000 1.161 78 D HN 1.069 nan 8.370 nan 0.000 0.478 79 G N 2.477 111.286 108.800 0.017 0.000 2.184 79 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.264 79 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.264 79 G C 0.376 175.314 174.900 0.063 0.000 0.975 79 G CA -0.075 45.061 45.100 0.059 0.000 0.642 79 G HN 0.533 nan 8.290 nan 0.000 0.536 80 I N 2.468 123.004 120.570 -0.057 0.000 2.476 80 I HA 0.300 4.469 4.170 -0.001 0.000 0.281 80 I C -2.174 173.764 176.117 -0.298 0.000 1.040 80 I CA -2.248 58.894 61.300 -0.264 0.000 1.094 80 I CB 2.495 40.341 38.000 -0.258 0.000 1.219 80 I HN -0.098 nan 8.210 nan 0.000 0.450 81 P HA 0.330 nan 4.420 nan 0.000 0.276 81 P C -2.720 174.416 177.300 -0.272 0.000 1.244 81 P CA -1.710 61.255 63.100 -0.225 0.000 0.801 81 P CB 0.088 31.708 31.700 -0.133 0.000 1.006 82 P HA 0.236 nan 4.420 nan 0.000 0.272 82 P C 0.257 177.478 177.300 -0.131 0.000 1.223 82 P CA 0.039 63.044 63.100 -0.159 0.000 0.784 82 P CB 0.355 31.991 31.700 -0.108 0.000 0.923 83 M N 1.254 120.773 119.600 -0.134 0.000 2.228 83 M HA 0.252 4.731 4.480 -0.001 0.000 0.326 83 M C 0.010 176.352 176.300 0.069 0.000 1.122 83 M CA 0.027 55.303 55.300 -0.039 0.000 1.161 83 M CB 0.182 32.748 32.600 -0.057 0.000 1.437 83 M HN 0.155 nan 8.290 nan 0.000 0.465 84 L N 0.389 121.682 121.223 0.117 0.000 2.330 84 L HA 0.414 4.753 4.340 -0.001 0.000 0.271 84 L C 0.153 177.023 176.870 -0.001 0.000 1.013 84 L CA -0.991 53.892 54.840 0.072 0.000 0.816 84 L CB 1.814 43.860 42.059 -0.023 0.000 1.287 84 L HN 0.611 nan 8.230 nan 0.000 0.435 85 T N 1.557 115.955 114.554 -0.261 0.000 2.866 85 T HA 0.175 4.525 4.350 -0.001 0.000 0.293 85 T C 1.001 175.246 174.700 -0.758 0.000 1.005 85 T CA 1.443 63.091 62.100 -0.753 0.000 1.162 85 T CB 0.371 68.845 68.868 -0.656 0.000 0.968 85 T HN 1.052 nan 8.240 nan 0.000 0.530 86 G N 2.509 110.958 108.800 -0.585 0.000 2.157 86 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.248 86 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.248 86 G C 0.415 175.291 174.900 -0.040 0.000 0.979 86 G CA -0.160 44.780 45.100 -0.267 0.000 0.650 86 G HN 1.125 nan 8.290 nan 0.000 0.529 87 G N -0.546 108.234 108.800 -0.035 0.000 2.504 87 G HA2 0.570 4.529 3.960 -0.001 0.000 0.288 87 G HA3 0.570 4.529 3.960 -0.001 0.000 0.288 87 G C -0.274 174.689 174.900 0.105 0.000 1.182 87 G CA 0.090 45.228 45.100 0.063 0.000 0.894 87 G HN 0.539 nan 8.290 nan 0.000 0.521 88 K N 0.198 120.660 120.400 0.104 0.000 2.463 88 K HA 0.477 4.797 4.320 -0.001 0.000 0.255 88 K C -0.653 176.012 176.600 0.108 0.000 0.942 88 K CA -0.754 55.599 56.287 0.111 0.000 0.814 88 K CB 1.460 34.023 32.500 0.104 0.000 1.122 88 K HN 0.565 nan 8.250 nan 0.000 0.425 89 R N 2.385 122.951 120.500 0.110 0.000 2.686 89 R HA 0.390 4.730 4.340 -0.001 0.000 0.286 89 R C -1.270 175.121 176.300 0.152 0.000 0.969 89 R CA -0.428 55.753 56.100 0.134 0.000 0.898 89 R CB 2.134 32.507 30.300 0.122 0.000 1.183 89 R HN 0.540 nan 8.270 nan 0.000 0.456 90 T N 4.688 119.359 114.554 0.195 0.000 2.829 90 T HA 0.453 4.802 4.350 -0.001 0.000 0.282 90 T C -0.509 174.422 174.700 0.384 0.000 0.990 90 T CA -0.475 61.780 62.100 0.257 0.000 1.028 90 T CB 0.806 69.793 68.868 0.200 0.000 0.951 90 T HN 0.318 nan 8.240 nan 0.000 0.460 91 L N 2.807 124.250 121.223 0.368 0.000 2.365 91 L HA 0.624 4.963 4.340 -0.001 0.000 0.273 91 L C 0.038 177.062 176.870 0.257 0.000 1.000 91 L CA -0.960 54.071 54.840 0.319 0.000 0.819 91 L CB 2.239 44.419 42.059 0.203 0.000 1.284 91 L HN 0.427 nan 8.230 nan 0.000 0.418 92 R N 3.751 124.262 120.500 0.018 0.000 2.310 92 R HA 0.630 4.970 4.340 -0.001 0.000 0.324 92 R C -1.331 174.947 176.300 -0.036 0.000 0.955 92 R CA -0.357 55.645 56.100 -0.163 0.000 0.830 92 R CB 0.854 30.712 30.300 -0.736 0.000 1.154 92 R HN 0.574 nan 8.270 nan 0.000 0.458 93 I N 7.002 127.619 120.570 0.077 0.000 2.355 93 I HA 0.371 4.540 4.170 -0.001 0.000 0.288 93 I C -2.154 173.992 176.117 0.048 0.000 0.999 93 I CA -2.721 58.634 61.300 0.090 0.000 1.163 93 I CB 1.994 40.113 38.000 0.198 0.000 1.316 93 I HN 0.422 nan 8.210 nan 0.000 0.454 94 P HA 0.141 nan 4.420 nan 0.000 0.272 94 P C -2.069 175.234 177.300 0.006 0.000 1.223 94 P CA -1.132 61.970 63.100 0.002 0.000 0.784 94 P CB 0.189 31.884 31.700 -0.007 0.000 0.923 95 P HA -0.244 nan 4.420 nan 0.000 0.216 95 P C 1.371 178.660 177.300 -0.018 0.000 1.150 95 P CA 1.563 64.664 63.100 0.002 0.000 0.843 95 P CB -0.356 31.349 31.700 0.008 0.000 0.787 96 E N 0.083 120.273 120.200 -0.016 0.000 2.171 96 E HA -0.173 4.177 4.350 -0.001 0.000 0.197 96 E C 1.243 177.819 176.600 -0.040 0.000 0.997 96 E CA 1.154 57.541 56.400 -0.022 0.000 0.810 96 E CB -1.040 28.651 29.700 -0.015 0.000 0.738 96 E HN 0.289 nan 8.360 nan 0.000 0.467 97 L N -0.116 121.081 121.223 -0.043 0.000 2.700 97 L HA 0.414 4.753 4.340 -0.001 0.000 0.234 97 L C 1.061 177.863 176.870 -0.115 0.000 1.156 97 L CA -0.032 54.772 54.840 -0.059 0.000 0.946 97 L CB 0.387 42.431 42.059 -0.025 0.000 1.216 97 L HN 0.224 nan 8.230 nan 0.000 0.493 98 A N -1.091 121.632 122.820 -0.161 0.000 2.751 98 A HA 0.327 4.647 4.320 -0.001 0.000 0.201 98 A C 0.265 177.534 177.584 -0.526 0.000 1.619 98 A CA -0.028 51.789 52.037 -0.367 0.000 1.607 98 A CB -0.104 18.785 19.000 -0.185 0.000 1.580 98 A HN 0.118 nan 8.150 nan 0.000 0.499 99 Y N 1.076 121.348 120.300 -0.046 0.000 2.507 99 Y HA 0.436 4.986 4.550 -0.001 0.000 0.254 99 Y C 1.652 177.522 175.900 -0.051 0.000 1.171 99 Y CA -0.010 58.051 58.100 -0.064 0.000 1.238 99 Y CB -0.208 38.194 38.460 -0.096 0.000 1.148 99 Y HN 0.956 nan 8.280 nan 0.000 0.525 100 G N 0.748 109.575 108.800 0.045 0.000 2.591 100 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.278 100 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.278 100 G C 0.473 175.392 174.900 0.032 0.000 1.293 100 G CA 0.404 45.520 45.100 0.027 0.000 0.930 100 G HN 0.324 nan 8.290 nan 0.000 0.562 101 D N 0.104 120.514 120.400 0.017 0.000 2.363 101 D HA 0.027 4.667 4.640 -0.001 0.000 0.226 101 D C 2.202 178.505 176.300 0.006 0.000 1.020 101 D CA 0.438 54.444 54.000 0.009 0.000 0.892 101 D CB 0.133 40.935 40.800 0.003 0.000 0.900 101 D HN 0.437 nan 8.370 nan 0.000 0.531 102 R N 0.248 120.757 120.500 0.016 0.000 2.080 102 R HA 0.140 4.480 4.340 -0.001 0.000 0.222 102 R C 1.054 177.346 176.300 -0.013 0.000 1.107 102 R CA 0.954 57.057 56.100 0.005 0.000 0.980 102 R CB 0.214 30.526 30.300 0.019 0.000 0.879 102 R HN 0.167 nan 8.270 nan 0.000 0.439 103 G N -0.716 108.085 108.800 0.002 0.000 2.760 103 G HA2 0.023 3.983 3.960 -0.001 0.000 0.246 103 G HA3 0.023 3.983 3.960 -0.001 0.000 0.246 103 G C -0.990 173.803 174.900 -0.179 0.000 1.359 103 G CA -0.434 44.628 45.100 -0.064 0.000 0.861 103 G HN 0.649 nan 8.290 nan 0.000 0.541 104 A N -1.672 120.948 122.820 -0.333 0.000 2.594 104 A HA 1.018 5.337 4.320 -0.001 0.000 0.291 104 A C 1.154 178.545 177.584 -0.323 0.000 1.105 104 A CA 1.128 52.877 52.037 -0.479 0.000 0.694 104 A CB 1.074 19.394 19.000 -1.133 0.000 1.291 104 A HN 3.012 nan 8.150 nan 0.000 0.410 105 G N -0.494 108.156 108.800 -0.251 0.000 2.333 105 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.296 105 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.296 105 G C 0.215 175.049 174.900 -0.111 0.000 1.059 105 G CA 0.274 45.283 45.100 -0.151 0.000 1.050 105 G HN 1.300 nan 8.290 nan 0.000 0.508 106 c N -0.069 118.470 118.600 -0.101 0.000 2.370 106 c HA 0.730 5.300 4.570 -0.001 0.000 0.354 106 c C 0.687 174.747 174.090 -0.050 0.000 1.218 106 c CA -0.628 55.658 56.329 -0.072 0.000 2.154 106 c CB 1.444 43.912 42.510 -0.070 0.000 2.391 106 c HN 0.556 nan 8.230 nan 0.000 0.540 107 K N 1.958 122.335 120.400 -0.039 0.000 2.621 107 K HA 0.507 4.827 4.320 -0.001 0.000 0.233 107 K C 0.608 177.193 176.600 -0.025 0.000 0.972 107 K CA 0.286 56.556 56.287 -0.028 0.000 0.988 107 K CB 1.248 33.734 32.500 -0.022 0.000 1.187 107 K HN 1.119 nan 8.250 nan 0.000 0.471 108 G N 1.911 110.697 108.800 -0.023 0.000 2.556 108 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.283 108 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.283 108 G C 0.725 175.611 174.900 -0.023 0.000 1.177 108 G CA 0.028 45.116 45.100 -0.020 0.000 0.978 108 G HN 0.671 nan 8.290 nan 0.000 0.554 109 G N -0.212 108.576 108.800 -0.020 0.000 2.985 109 G HA2 0.412 4.371 3.960 -0.001 0.000 0.209 109 G HA3 0.412 4.371 3.960 -0.001 0.000 0.209 109 G C 0.606 175.491 174.900 -0.024 0.000 1.165 109 G CA 1.381 46.468 45.100 -0.021 0.000 0.776 109 G HN 1.066 nan 8.290 nan 0.000 0.541 110 S N 0.050 115.735 115.700 -0.025 0.000 2.422 110 S HA 0.464 4.933 4.470 -0.001 0.000 0.308 110 S C -0.273 174.305 174.600 -0.037 0.000 1.097 110 S CA -0.514 57.670 58.200 -0.026 0.000 1.099 110 S CB 0.944 64.133 63.200 -0.019 0.000 0.976 110 S HN 0.260 nan 8.310 nan 0.000 0.471 111 c N 3.454 122.026 118.600 -0.046 0.000 2.456 111 c HA 0.387 4.956 4.570 -0.001 0.000 0.325 111 c C 1.711 175.758 174.090 -0.072 0.000 1.217 111 c CA -0.838 55.449 56.329 -0.071 0.000 1.687 111 c CB 0.783 43.237 42.510 -0.094 0.000 2.270 111 c HN 0.953 nan 8.230 nan 0.000 0.499 112 L N 2.551 123.725 121.223 -0.082 0.000 2.042 112 L HA 0.092 4.431 4.340 -0.001 0.000 0.210 112 L C 0.624 177.433 176.870 -0.101 0.000 1.076 112 L CA 2.088 56.893 54.840 -0.059 0.000 0.749 112 L CB -0.176 41.855 42.059 -0.048 0.000 0.893 112 L HN 0.664 nan 8.230 nan 0.000 0.432 113 I N 0.926 121.375 120.570 -0.201 0.000 2.371 113 I HA 0.265 4.434 4.170 -0.001 0.000 0.282 113 I C -2.123 173.899 176.117 -0.158 0.000 1.031 113 I CA -2.088 59.053 61.300 -0.266 0.000 1.180 113 I CB 0.980 38.695 38.000 -0.475 0.000 1.336 113 I HN 0.008 nan 8.210 nan 0.000 0.467 114 P HA 0.074 nan 4.420 nan 0.000 0.269 114 P C -2.448 174.827 177.300 -0.041 0.000 1.217 114 P CA -0.808 62.260 63.100 -0.054 0.000 0.783 114 P CB -0.144 31.538 31.700 -0.030 0.000 0.898 115 P HA 0.035 nan 4.420 nan 0.000 0.267 115 P C -0.071 177.227 177.300 -0.003 0.000 1.200 115 P CA 1.018 64.111 63.100 -0.012 0.000 0.772 115 P CB 0.004 31.697 31.700 -0.011 0.000 0.855 116 A N 1.403 124.227 122.820 0.007 0.000 2.872 116 A HA -0.180 4.140 4.320 -0.001 0.000 0.273 116 A C 0.495 178.084 177.584 0.009 0.000 1.442 116 A CA 0.726 52.768 52.037 0.008 0.000 0.801 116 A CB -2.546 16.456 19.000 0.004 0.000 1.031 116 A HN 0.394 nan 8.150 nan 0.000 0.582 117 S N -0.398 115.310 115.700 0.012 0.000 2.523 117 S HA 0.456 4.926 4.470 -0.001 0.000 0.275 117 S C 0.515 175.132 174.600 0.027 0.000 1.281 117 S CA -0.180 58.027 58.200 0.011 0.000 1.050 117 S CB 1.450 64.640 63.200 -0.015 0.000 0.937 117 S HN 0.750 nan 8.310 nan 0.000 0.492 118 V N 5.468 125.400 119.914 0.030 0.000 2.530 118 V HA 0.289 4.408 4.120 -0.001 0.000 0.282 118 V C 0.069 176.208 176.094 0.075 0.000 1.048 118 V CA -0.263 62.061 62.300 0.039 0.000 0.997 118 V CB 0.555 32.389 31.823 0.018 0.000 0.987 118 V HN 0.668 nan 8.190 nan 0.000 0.477 119 L N 5.926 127.223 121.223 0.124 0.000 2.334 119 L HA 0.618 4.958 4.340 -0.001 0.000 0.276 119 L C -0.608 176.372 176.870 0.184 0.000 1.014 119 L CA -0.570 54.382 54.840 0.187 0.000 0.815 119 L CB 1.727 43.972 42.059 0.311 0.000 1.268 119 L HN 0.388 nan 8.230 nan 0.000 0.428 120 L N 2.663 123.943 121.223 0.093 0.000 2.333 120 L HA 0.555 4.895 4.340 -0.001 0.000 0.280 120 L C -1.132 175.734 176.870 -0.006 0.000 1.004 120 L CA -0.251 54.661 54.840 0.120 0.000 0.820 120 L CB 1.653 43.785 42.059 0.121 0.000 1.247 120 L HN 0.378 nan 8.230 nan 0.000 0.416 121 F N 0.669 120.765 119.950 0.243 0.000 2.551 121 F HA 0.359 4.886 4.527 -0.001 0.000 0.316 121 F C -0.216 175.692 175.800 0.180 0.000 1.089 121 F CA -0.740 57.406 58.000 0.243 0.000 0.915 121 F CB 2.056 41.236 39.000 0.300 0.000 1.186 121 F HN 0.311 nan 8.300 nan 0.000 0.456 122 D N 3.066 123.693 120.400 0.379 0.000 2.392 122 D HA 0.485 5.124 4.640 -0.001 0.000 0.228 122 D C -0.662 175.809 176.300 0.285 0.000 1.074 122 D CA 0.053 54.212 54.000 0.264 0.000 0.838 122 D CB 1.017 41.940 40.800 0.205 0.000 1.067 122 D HN 0.254 nan 8.370 nan 0.000 0.511 123 I N 2.102 122.773 120.570 0.168 0.000 2.404 123 I HA 0.275 4.444 4.170 -0.001 0.000 0.293 123 I C 0.132 176.326 176.117 0.128 0.000 0.992 123 I CA -0.676 60.673 61.300 0.081 0.000 1.149 123 I CB 1.710 39.581 38.000 -0.215 0.000 1.315 123 I HN 0.103 nan 8.210 nan 0.000 0.446 124 E N 5.868 126.185 120.200 0.195 0.000 2.101 124 E HA 0.165 4.514 4.350 -0.001 0.000 0.260 124 E C -1.147 175.594 176.600 0.234 0.000 0.897 124 E CA -0.485 56.043 56.400 0.213 0.000 0.744 124 E CB 1.415 31.273 29.700 0.264 0.000 1.140 124 E HN 0.493 nan 8.360 nan 0.000 0.419 125 Y N 5.773 126.092 120.300 0.031 0.000 2.613 125 Y HA 0.036 4.586 4.550 -0.001 0.000 0.354 125 Y C 0.767 176.668 175.900 0.003 0.000 1.063 125 Y CA -0.769 57.327 58.100 -0.007 0.000 1.384 125 Y CB 0.338 38.762 38.460 -0.062 0.000 1.199 125 Y HN 0.564 nan 8.280 nan 0.000 0.517 126 I N 4.828 125.406 120.570 0.014 0.000 2.315 126 I HA 0.009 4.178 4.170 -0.001 0.000 0.248 126 I C 1.422 177.327 176.117 -0.354 0.000 1.117 126 I CA 1.724 62.966 61.300 -0.097 0.000 1.404 126 I CB -1.437 36.582 38.000 0.033 0.000 1.071 126 I HN 0.865 nan 8.210 nan 0.000 0.419 127 G N 1.072 109.555 108.800 -0.528 0.000 2.302 127 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.276 127 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.276 127 G C -0.601 174.242 174.900 -0.094 0.000 1.316 127 G CA -0.439 44.316 45.100 -0.575 0.000 0.988 127 G HN 0.293 nan 8.290 nan 0.000 0.479 128 K N 0.046 120.414 120.400 -0.055 0.000 2.258 128 K HA 0.698 5.017 4.320 -0.001 0.000 0.264 128 K C 0.615 177.207 176.600 -0.014 0.000 1.007 128 K CA 0.211 56.497 56.287 -0.002 0.000 0.941 128 K CB 1.218 33.712 32.500 -0.010 0.000 0.966 128 K HN 1.328 nan 8.250 nan 0.000 0.480 129 A N 0.000 122.811 122.820 -0.014 0.000 2.254 129 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 129 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 129 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486