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 1rav_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGKWT NDLGSNMTIG AVNSRGEFTG TYITAVTATS NEIKESPLHG DATA SEQUENCE TENTINKRTQ PTFGFTVNWK FSESTTVFTG QcFIDRNGKE VLKTMWLLRS DATA SEQUENCE SVNDIGDDWK ATRVGINIFT RLRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.317 176.300 0.029 0.000 0.893 2 R CA 0.000 56.113 56.100 0.021 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 K N 1.000 121.416 120.400 0.027 0.000 2.168 3 K HA 0.568 4.888 4.320 -0.000 0.000 0.239 3 K C -0.566 176.058 176.600 0.040 0.000 0.999 3 K CA -0.751 55.556 56.287 0.034 0.000 0.900 3 K CB 1.650 34.166 32.500 0.027 0.000 1.111 3 K HN 0.526 nan 8.250 nan 0.000 0.452 4 c N 1.682 120.312 118.600 0.051 0.000 2.464 4 c HA 0.250 4.820 4.570 -0.000 0.000 0.370 4 c C 0.238 174.358 174.090 0.050 0.000 1.267 4 c CA -0.040 56.333 56.329 0.073 0.000 1.781 4 c CB -0.743 41.821 42.510 0.088 0.000 2.431 4 c HN 0.711 nan 8.230 nan 0.000 0.556 5 S N 4.718 120.458 115.700 0.066 0.000 2.462 5 S HA 0.444 4.914 4.470 -0.000 0.000 0.294 5 S C 0.828 175.493 174.600 0.109 0.000 1.144 5 S CA -0.759 57.460 58.200 0.032 0.000 1.088 5 S CB 0.775 63.973 63.200 -0.004 0.000 1.009 5 S HN 0.758 nan 8.310 nan 0.000 0.484 6 L N 4.082 125.268 121.223 -0.062 0.000 2.109 6 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 6 L C 1.453 178.342 176.870 0.032 0.000 1.086 6 L CA 1.357 56.091 54.840 -0.176 0.000 0.760 6 L CB -1.549 40.099 42.059 -0.686 0.000 0.910 6 L HN 0.621 nan 8.230 nan 0.000 0.437 7 T N 0.726 115.223 114.554 -0.096 0.000 2.866 7 T HA 0.407 4.757 4.350 -0.000 0.000 0.293 7 T C 0.614 175.233 174.700 -0.135 0.000 1.005 7 T CA 0.895 62.930 62.100 -0.109 0.000 1.162 7 T CB 0.043 68.850 68.868 -0.101 0.000 0.968 7 T HN 0.654 nan 8.240 nan 0.000 0.530 8 G N 2.970 111.671 108.800 -0.164 0.000 2.298 8 G HA2 0.072 4.032 3.960 -0.000 0.000 0.309 8 G HA3 0.072 4.032 3.960 -0.000 0.000 0.309 8 G C -1.692 173.002 174.900 -0.344 0.000 1.279 8 G CA -1.075 43.844 45.100 -0.302 0.000 1.042 8 G HN 0.658 nan 8.290 nan 0.000 0.480 9 K N -0.456 119.650 120.400 -0.489 0.000 2.206 9 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 9 K C -1.294 175.036 176.600 -0.451 0.000 0.967 9 K CA -0.363 55.718 56.287 -0.343 0.000 0.844 9 K CB 1.979 34.358 32.500 -0.200 0.000 1.099 9 K HN 0.480 nan 8.250 nan 0.000 0.441 10 W N 0.192 121.426 121.300 -0.110 0.000 2.962 10 W HA 0.445 5.104 4.660 -0.000 0.000 0.341 10 W C -0.027 176.528 176.519 0.061 0.000 1.155 10 W CA -0.718 56.611 57.345 -0.027 0.000 1.165 10 W CB 2.191 31.596 29.460 -0.092 0.000 1.435 10 W HN 0.359 nan 8.180 nan 0.000 0.546 11 T N 1.537 116.350 114.554 0.431 0.000 2.903 11 T HA 0.430 4.779 4.350 -0.000 0.000 0.299 11 T C -0.687 174.168 174.700 0.258 0.000 1.093 11 T CA -0.611 61.661 62.100 0.287 0.000 1.002 11 T CB 0.858 69.808 68.868 0.136 0.000 1.127 11 T HN 0.524 nan 8.240 nan 0.000 0.488 12 N N 1.307 120.057 118.700 0.083 0.000 2.813 12 N HA 0.350 5.090 4.740 -0.000 0.000 0.320 12 N C 0.494 175.972 175.510 -0.053 0.000 1.315 12 N CA -0.315 52.641 53.050 -0.155 0.000 0.871 12 N CB 0.321 38.486 38.487 -0.536 0.000 1.241 12 N HN 0.620 nan 8.380 nan 0.000 0.602 13 D N -0.420 119.935 120.400 -0.076 0.000 2.183 13 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 13 D C 1.489 177.796 176.300 0.011 0.000 0.969 13 D CA 1.089 55.080 54.000 -0.015 0.000 0.842 13 D CB -0.375 40.421 40.800 -0.007 0.000 0.957 13 D HN 0.485 nan 8.370 nan 0.000 0.484 14 L N -0.657 120.577 121.223 0.018 0.000 2.554 14 L HA 0.314 4.654 4.340 -0.000 0.000 0.226 14 L C 1.400 178.295 176.870 0.041 0.000 1.137 14 L CA 0.431 55.299 54.840 0.046 0.000 0.863 14 L CB -0.409 41.697 42.059 0.078 0.000 0.985 14 L HN 0.323 nan 8.230 nan 0.000 0.451 15 G N -0.054 108.765 108.800 0.032 0.000 2.142 15 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 15 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 15 G C 0.075 175.000 174.900 0.041 0.000 1.015 15 G CA 0.139 45.259 45.100 0.033 0.000 0.716 15 G HN 0.306 nan 8.290 nan 0.000 0.508 16 S N 0.051 115.785 115.700 0.056 0.000 2.638 16 S HA 0.809 5.278 4.470 -0.000 0.000 0.298 16 S C -0.004 174.589 174.600 -0.011 0.000 1.111 16 S CA -0.831 57.390 58.200 0.035 0.000 1.027 16 S CB 1.574 64.833 63.200 0.097 0.000 1.064 16 S HN 0.422 nan 8.310 nan 0.000 0.525 17 N N 1.147 119.775 118.700 -0.119 0.000 2.321 17 N HA 0.683 5.423 4.740 -0.000 0.000 0.290 17 N C -0.986 174.352 175.510 -0.287 0.000 1.212 17 N CA -0.629 52.362 53.050 -0.098 0.000 0.767 17 N CB 1.829 40.289 38.487 -0.045 0.000 1.494 17 N HN 0.746 nan 8.380 nan 0.000 0.479 18 M N -1.671 117.818 119.600 -0.184 0.000 2.520 18 M HA 0.608 5.088 4.480 -0.000 0.000 0.283 18 M C -1.439 174.806 176.300 -0.092 0.000 1.237 18 M CA -0.531 54.628 55.300 -0.236 0.000 0.885 18 M CB 2.354 34.706 32.600 -0.414 0.000 1.727 18 M HN 0.132 nan 8.290 nan 0.000 0.468 19 T N 2.753 117.240 114.554 -0.111 0.000 2.841 19 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 19 T C -0.798 173.833 174.700 -0.115 0.000 0.991 19 T CA -0.455 61.593 62.100 -0.086 0.000 0.966 19 T CB 1.287 70.106 68.868 -0.083 0.000 0.962 19 T HN 0.597 nan 8.240 nan 0.000 0.438 20 I N 2.323 122.831 120.570 -0.103 0.000 2.406 20 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 20 I C 1.153 177.203 176.117 -0.111 0.000 0.999 20 I CA -0.694 60.514 61.300 -0.154 0.000 1.124 20 I CB 1.780 39.603 38.000 -0.295 0.000 1.289 20 I HN 0.751 nan 8.210 nan 0.000 0.441 21 G N 3.818 112.578 108.800 -0.067 0.000 2.486 21 G HA2 0.512 4.472 3.960 -0.000 0.000 0.272 21 G HA3 0.512 4.472 3.960 -0.000 0.000 0.272 21 G C -0.075 174.806 174.900 -0.031 0.000 1.426 21 G CA -0.310 44.766 45.100 -0.041 0.000 1.058 21 G HN 0.743 nan 8.290 nan 0.000 0.531 22 A N -1.551 121.264 122.820 -0.008 0.000 2.371 22 A HA 0.502 4.822 4.320 -0.000 0.000 0.257 22 A C -0.000 177.614 177.584 0.050 0.000 1.089 22 A CA -0.313 51.725 52.037 0.000 0.000 0.794 22 A CB 0.711 19.711 19.000 -0.001 0.000 1.029 22 A HN 0.731 nan 8.150 nan 0.000 0.488 23 V N 4.311 124.251 119.914 0.044 0.000 2.389 23 V HA 0.112 4.232 4.120 -0.000 0.000 0.264 23 V C 0.611 176.752 176.094 0.079 0.000 1.049 23 V CA -0.587 61.777 62.300 0.106 0.000 0.932 23 V CB -0.044 31.826 31.823 0.077 0.000 1.011 23 V HN 1.074 nan 8.190 nan 0.000 0.475 24 N N 3.824 122.575 118.700 0.085 0.000 2.255 24 N HA 0.008 4.748 4.740 -0.000 0.000 0.253 24 N C 1.492 177.032 175.510 0.051 0.000 1.313 24 N CA 0.501 53.583 53.050 0.054 0.000 0.912 24 N CB 0.216 38.728 38.487 0.042 0.000 1.145 24 N HN 0.349 nan 8.380 nan 0.000 0.511 25 S N -0.657 115.064 115.700 0.035 0.000 2.359 25 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 25 S C 1.623 176.243 174.600 0.035 0.000 1.035 25 S CA 1.007 59.226 58.200 0.030 0.000 1.018 25 S CB -0.312 62.901 63.200 0.022 0.000 0.876 25 S HN 0.570 nan 8.310 nan 0.000 0.448 26 R N -0.056 120.464 120.500 0.033 0.000 2.241 26 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 26 R C 1.666 177.993 176.300 0.046 0.000 1.101 26 R CA 0.705 56.824 56.100 0.031 0.000 0.995 26 R CB -0.317 29.995 30.300 0.020 0.000 0.870 26 R HN 0.588 nan 8.270 nan 0.000 0.463 27 G N 0.858 109.699 108.800 0.068 0.000 2.159 27 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 27 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 27 G C -0.464 174.517 174.900 0.135 0.000 0.986 27 G CA -0.216 44.949 45.100 0.108 0.000 0.651 27 G HN 0.415 nan 8.290 nan 0.000 0.523 28 E N -0.231 120.016 120.200 0.078 0.000 2.313 28 E HA 0.680 5.030 4.350 -0.000 0.000 0.272 28 E C 0.031 176.695 176.600 0.107 0.000 1.038 28 E CA -0.415 55.990 56.400 0.009 0.000 0.863 28 E CB 0.901 30.580 29.700 -0.036 0.000 1.060 28 E HN 0.716 nan 8.360 nan 0.000 0.402 29 F N -1.749 118.207 119.950 0.009 0.000 2.686 29 F HA 0.714 5.241 4.527 -0.000 0.000 0.311 29 F C -0.835 174.929 175.800 -0.059 0.000 1.128 29 F CA -0.910 57.070 58.000 -0.034 0.000 0.946 29 F CB 1.476 40.433 39.000 -0.071 0.000 1.336 29 F HN 0.238 nan 8.300 nan 0.000 0.457 30 T N -0.350 114.306 114.554 0.171 0.000 2.865 30 T HA 0.930 5.279 4.350 -0.000 0.000 0.294 30 T C -0.419 174.264 174.700 -0.028 0.000 1.119 30 T CA -0.448 61.629 62.100 -0.038 0.000 1.007 30 T CB 1.780 70.580 68.868 -0.113 0.000 1.225 30 T HN 1.392 nan 8.240 nan 0.000 0.515 31 G N -0.129 108.580 108.800 -0.153 0.000 2.348 31 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 31 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 31 G C -1.667 173.146 174.900 -0.146 0.000 1.258 31 G CA -0.525 44.495 45.100 -0.133 0.000 0.868 31 G HN 0.782 nan 8.290 nan 0.000 0.488 32 T N -0.273 114.216 114.554 -0.109 0.000 2.912 32 T HA 0.560 4.910 4.350 -0.000 0.000 0.299 32 T C -1.901 172.795 174.700 -0.007 0.000 1.052 32 T CA -0.209 61.862 62.100 -0.048 0.000 0.996 32 T CB 1.889 70.741 68.868 -0.027 0.000 1.070 32 T HN 0.488 nan 8.240 nan 0.000 0.465 33 Y N 2.560 122.817 120.300 -0.072 0.000 2.328 33 Y HA 0.663 5.212 4.550 -0.000 0.000 0.337 33 Y C -0.745 175.225 175.900 0.117 0.000 0.966 33 Y CA -0.883 57.214 58.100 -0.004 0.000 1.136 33 Y CB 0.645 39.086 38.460 -0.031 0.000 1.170 33 Y HN 0.523 nan 8.280 nan 0.000 0.470 34 I N 5.457 126.013 120.570 -0.023 0.000 2.362 34 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 34 I C -0.082 176.080 176.117 0.075 0.000 0.994 34 I CA -0.284 61.054 61.300 0.065 0.000 1.158 34 I CB 1.823 39.820 38.000 -0.005 0.000 1.315 34 I HN 0.549 nan 8.210 nan 0.000 0.451 35 T N 3.594 118.267 114.554 0.199 0.000 2.887 35 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 35 T C 0.026 174.760 174.700 0.055 0.000 1.087 35 T CA -0.113 62.098 62.100 0.185 0.000 1.009 35 T CB 1.901 71.006 68.868 0.395 0.000 1.203 35 T HN 0.603 nan 8.240 nan 0.000 0.518 36 A N 1.085 123.926 122.820 0.035 0.000 2.600 36 A HA 0.608 4.928 4.320 -0.000 0.000 0.252 36 A C 0.020 177.583 177.584 -0.035 0.000 1.200 36 A CA 0.363 52.387 52.037 -0.021 0.000 0.981 36 A CB 0.156 19.151 19.000 -0.009 0.000 1.207 36 A HN 1.287 nan 8.150 nan 0.000 0.577 37 V N -3.168 116.737 119.914 -0.014 0.000 2.851 37 V HA 0.871 4.991 4.120 -0.000 0.000 0.307 37 V C -0.434 175.634 176.094 -0.043 0.000 1.129 37 V CA 0.707 62.991 62.300 -0.026 0.000 0.932 37 V CB 1.547 33.370 31.823 0.000 0.000 1.024 37 V HN 0.544 nan 8.190 nan 0.000 0.426 38 T N 2.729 117.244 114.554 -0.064 0.000 3.868 38 T HA 0.340 4.690 4.350 -0.000 0.000 0.334 38 T C 0.786 175.449 174.700 -0.062 0.000 0.878 38 T CA 1.673 63.717 62.100 -0.093 0.000 1.165 38 T CB -0.739 68.039 68.868 -0.150 0.000 1.025 38 T HN 2.244 nan 8.240 nan 0.000 0.578 39 A N -0.402 122.400 122.820 -0.029 0.000 1.459 39 A HA 0.608 4.928 4.320 -0.000 0.000 0.204 39 A C 0.509 178.085 177.584 -0.014 0.000 1.955 39 A CA 1.197 53.228 52.037 -0.010 0.000 1.576 39 A CB 0.633 19.639 19.000 0.010 0.000 1.510 39 A HN 0.653 nan 8.150 nan 0.000 0.301 40 T N -2.216 112.318 114.554 -0.034 0.000 2.717 40 T HA 0.573 4.923 4.350 -0.000 0.000 0.315 40 T C -0.224 174.353 174.700 -0.205 0.000 1.746 40 T CA 0.471 62.527 62.100 -0.073 0.000 1.001 40 T CB 1.341 70.202 68.868 -0.012 0.000 1.673 40 T HN 0.561 nan 8.240 nan 0.000 0.498 41 S N -0.071 115.522 115.700 -0.178 0.000 4.199 41 S HA 0.143 4.613 4.470 -0.000 0.000 0.180 41 S C 0.440 174.964 174.600 -0.126 0.000 1.034 41 S CA 0.781 58.829 58.200 -0.253 0.000 1.276 41 S CB -0.151 62.805 63.200 -0.406 0.000 1.471 41 S HN 0.989 nan 8.310 nan 0.000 0.439 42 N N 0.184 118.826 118.700 -0.098 0.000 2.459 42 N HA -0.092 4.647 4.740 -0.000 0.000 0.252 42 N C 0.292 175.767 175.510 -0.058 0.000 1.651 42 N CA 1.068 54.083 53.050 -0.058 0.000 3.277 42 N CB -0.526 37.936 38.487 -0.042 0.000 1.520 42 N HN 0.248 nan 8.380 nan 0.000 1.135 43 E N 0.252 120.412 120.200 -0.066 0.000 3.245 43 E HA 0.558 4.908 4.350 -0.000 0.000 0.225 43 E C -0.949 175.609 176.600 -0.069 0.000 1.199 43 E CA 0.195 56.561 56.400 -0.056 0.000 1.004 43 E CB 0.610 30.290 29.700 -0.034 0.000 3.119 43 E HN 0.376 nan 8.360 nan 0.000 0.560 44 I N 2.773 123.312 120.570 -0.053 0.000 2.354 44 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 44 I C -0.413 175.677 176.117 -0.044 0.000 0.989 44 I CA -0.833 60.441 61.300 -0.043 0.000 1.188 44 I CB 1.418 39.408 38.000 -0.017 0.000 1.342 44 I HN 0.090 nan 8.210 nan 0.000 0.457 45 K N 5.760 126.129 120.400 -0.051 0.000 2.318 45 K HA 0.528 4.847 4.320 -0.000 0.000 0.249 45 K C -0.872 175.811 176.600 0.138 0.000 0.942 45 K CA -0.736 55.546 56.287 -0.008 0.000 0.808 45 K CB 2.986 35.400 32.500 -0.143 0.000 1.189 45 K HN 0.612 nan 8.250 nan 0.000 0.428 46 E N 1.457 121.764 120.200 0.178 0.000 2.210 46 E HA 0.365 4.714 4.350 -0.000 0.000 0.266 46 E C -1.285 175.466 176.600 0.251 0.000 0.883 46 E CA -0.531 55.989 56.400 0.199 0.000 0.761 46 E CB 1.543 31.308 29.700 0.108 0.000 1.156 46 E HN 0.554 nan 8.360 nan 0.000 0.412 47 S N 4.608 120.466 115.700 0.263 0.000 2.548 47 S HA 0.571 5.041 4.470 -0.000 0.000 0.286 47 S C -2.693 171.940 174.600 0.055 0.000 1.098 47 S CA -1.338 56.969 58.200 0.177 0.000 0.930 47 S CB 1.852 65.169 63.200 0.196 0.000 1.070 47 S HN 0.506 nan 8.310 nan 0.000 0.480 48 P HA 0.535 nan 4.420 nan 0.000 0.277 48 P C -1.296 175.903 177.300 -0.168 0.000 1.240 48 P CA -0.689 62.359 63.100 -0.088 0.000 0.798 48 P CB 0.415 32.098 31.700 -0.029 0.000 0.979 49 L N 0.198 121.239 121.223 -0.304 0.000 2.388 49 L HA 0.757 5.096 4.340 -0.000 0.000 0.264 49 L C -1.064 175.499 176.870 -0.510 0.000 0.998 49 L CA -0.694 53.994 54.840 -0.253 0.000 0.817 49 L CB 1.906 43.862 42.059 -0.172 0.000 1.338 49 L HN 0.270 nan 8.230 nan 0.000 0.414 50 H N 1.223 120.275 119.070 -0.030 0.000 2.744 50 H HA 0.906 5.462 4.556 -0.000 0.000 0.339 50 H C -0.000 175.215 175.328 -0.187 0.000 1.004 50 H CA -0.188 55.787 56.048 -0.122 0.000 1.257 50 H CB 2.000 31.701 29.762 -0.103 0.000 1.552 50 H HN 1.117 nan 8.280 nan 0.000 0.522 51 G N 0.224 108.694 108.800 -0.550 0.000 2.721 51 G HA2 0.539 4.499 3.960 -0.000 0.000 0.296 51 G HA3 0.539 4.499 3.960 -0.000 0.000 0.296 51 G C -1.308 172.884 174.900 -1.179 0.000 1.383 51 G CA -0.729 43.913 45.100 -0.764 0.000 0.788 51 G HN 0.583 nan 8.290 nan 0.000 0.500 52 T N -0.717 113.514 114.554 -0.538 0.000 2.916 52 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 52 T C -1.486 173.451 174.700 0.395 0.000 1.119 52 T CA -0.484 61.553 62.100 -0.106 0.000 1.008 52 T CB 1.867 70.712 68.868 -0.039 0.000 1.129 52 T HN 0.576 nan 8.240 nan 0.000 0.480 53 E N 3.062 123.511 120.200 0.414 0.000 2.166 53 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 53 E C -0.527 176.194 176.600 0.202 0.000 0.941 53 E CA -0.633 55.985 56.400 0.363 0.000 0.784 53 E CB 0.883 30.757 29.700 0.291 0.000 1.115 53 E HN 0.655 nan 8.360 nan 0.000 0.399 54 N N 2.605 121.404 118.700 0.166 0.000 2.470 54 N HA -0.019 4.721 4.740 -0.000 0.000 0.268 54 N C 0.396 175.953 175.510 0.079 0.000 1.136 54 N CA 0.231 53.338 53.050 0.096 0.000 0.961 54 N CB 0.988 39.514 38.487 0.066 0.000 1.067 54 N HN 0.391 nan 8.380 nan 0.000 0.468 55 T N 4.157 118.748 114.554 0.063 0.000 3.086 55 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 55 T C 0.607 175.329 174.700 0.036 0.000 1.074 55 T CA -0.401 61.730 62.100 0.050 0.000 0.988 55 T CB -0.095 68.803 68.868 0.049 0.000 0.988 55 T HN 0.416 nan 8.240 nan 0.000 0.530 56 I N 3.467 124.056 120.570 0.032 0.000 2.752 56 I HA 0.063 4.232 4.170 -0.000 0.000 0.289 56 I C 0.812 176.943 176.117 0.023 0.000 1.197 56 I CA 0.461 61.776 61.300 0.024 0.000 1.432 56 I CB -0.410 37.602 38.000 0.021 0.000 1.359 56 I HN 0.372 nan 8.210 nan 0.000 0.571 57 N N 3.710 122.422 118.700 0.020 0.000 2.753 57 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 57 N C 0.082 175.605 175.510 0.022 0.000 1.097 57 N CA 0.842 53.904 53.050 0.020 0.000 0.786 57 N CB -1.211 37.287 38.487 0.019 0.000 1.137 57 N HN 0.562 nan 8.380 nan 0.000 0.566 58 K N -0.250 120.164 120.400 0.024 0.000 3.602 58 K HA -0.264 4.056 4.320 -0.000 0.000 0.274 58 K C 0.060 176.675 176.600 0.025 0.000 0.864 58 K CA 0.826 57.128 56.287 0.025 0.000 0.682 58 K CB -0.630 31.883 32.500 0.022 0.000 1.576 58 K HN 0.318 nan 8.250 nan 0.000 0.447 59 R N -0.294 120.221 120.500 0.026 0.000 2.694 59 R HA 0.045 4.385 4.340 -0.000 0.000 0.268 59 R C 1.416 177.731 176.300 0.026 0.000 1.061 59 R CA 0.034 56.149 56.100 0.025 0.000 1.133 59 R CB 0.428 30.740 30.300 0.021 0.000 1.020 59 R HN 0.198 nan 8.270 nan 0.000 0.475 60 T N 1.321 115.892 114.554 0.028 0.000 2.985 60 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 60 T C 0.347 175.065 174.700 0.031 0.000 1.076 60 T CA 1.279 63.399 62.100 0.033 0.000 1.135 60 T CB 0.229 69.121 68.868 0.041 0.000 0.890 60 T HN 0.386 nan 8.240 nan 0.000 0.480 61 Q N 1.648 121.457 119.800 0.016 0.000 2.965 61 Q HA 0.256 4.596 4.340 -0.000 0.000 0.288 61 Q C -2.734 173.224 176.000 -0.071 0.000 0.974 61 Q CA -1.825 53.960 55.803 -0.030 0.000 0.849 61 Q CB 1.784 30.506 28.738 -0.026 0.000 1.280 61 Q HN 0.293 nan 8.270 nan 0.000 0.441 62 P HA -0.003 nan 4.420 nan 0.000 0.274 62 P C 0.123 177.461 177.300 0.063 0.000 1.231 62 P CA -0.010 63.105 63.100 0.025 0.000 0.790 62 P CB 0.817 32.560 31.700 0.072 0.000 0.951 63 T N -0.441 114.136 114.554 0.039 0.000 2.882 63 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 63 T C -0.223 174.574 174.700 0.162 0.000 1.014 63 T CA -0.279 61.812 62.100 -0.014 0.000 1.049 63 T CB 0.010 68.826 68.868 -0.086 0.000 1.001 63 T HN 0.444 nan 8.240 nan 0.000 0.525 64 F N -2.101 117.875 119.950 0.044 0.000 2.773 64 F HA 0.818 5.345 4.527 -0.000 0.000 0.314 64 F C -0.580 175.299 175.800 0.132 0.000 1.160 64 F CA -1.146 56.935 58.000 0.134 0.000 0.920 64 F CB 1.062 40.185 39.000 0.205 0.000 1.323 64 F HN 0.965 nan 8.300 nan 0.000 0.457 65 G N 0.555 109.561 108.800 0.343 0.000 2.733 65 G HA2 0.715 4.675 3.960 -0.000 0.000 0.297 65 G HA3 0.715 4.675 3.960 -0.000 0.000 0.297 65 G C -2.281 172.853 174.900 0.390 0.000 1.422 65 G CA -0.823 44.388 45.100 0.184 0.000 0.942 65 G HN 1.344 nan 8.290 nan 0.000 0.510 66 F N -0.940 119.161 119.950 0.252 0.000 2.641 66 F HA 0.825 5.352 4.527 -0.000 0.000 0.308 66 F C -0.639 175.248 175.800 0.146 0.000 1.105 66 F CA -1.235 56.866 58.000 0.169 0.000 0.964 66 F CB 1.483 40.631 39.000 0.247 0.000 1.294 66 F HN 0.439 nan 8.300 nan 0.000 0.442 67 T N 2.412 117.139 114.554 0.287 0.000 2.824 67 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 67 T C -0.883 173.906 174.700 0.147 0.000 0.995 67 T CA -0.665 61.525 62.100 0.151 0.000 1.009 67 T CB 1.800 70.707 68.868 0.065 0.000 0.955 67 T HN 0.577 nan 8.240 nan 0.000 0.452 68 V N 3.846 123.724 119.914 -0.060 0.000 2.328 68 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 68 V C 0.283 176.014 176.094 -0.605 0.000 1.021 68 V CA -0.946 61.106 62.300 -0.413 0.000 0.838 68 V CB 1.124 32.380 31.823 -0.944 0.000 0.999 68 V HN 0.755 nan 8.190 nan 0.000 0.447 69 N N 5.451 123.936 118.700 -0.359 0.000 2.807 69 N HA 0.149 4.889 4.740 -0.000 0.000 0.259 69 N C -0.334 175.044 175.510 -0.220 0.000 1.149 69 N CA -0.528 52.382 53.050 -0.233 0.000 1.042 69 N CB 0.060 38.525 38.487 -0.037 0.000 1.367 69 N HN 0.590 nan 8.380 nan 0.000 0.516 70 W N 2.552 123.796 121.300 -0.094 0.000 2.409 70 W HA 0.002 4.662 4.660 -0.000 0.000 0.338 70 W C 1.393 177.802 176.519 -0.183 0.000 1.273 70 W CA -0.706 56.508 57.345 -0.218 0.000 1.299 70 W CB 0.506 29.652 29.460 -0.522 0.000 1.192 70 W HN 0.190 nan 8.180 nan 0.000 0.565 71 K N 2.221 122.739 120.400 0.197 0.000 2.379 71 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 71 K C 0.781 177.501 176.600 0.200 0.000 1.031 71 K CA 0.393 56.794 56.287 0.189 0.000 1.037 71 K CB -0.304 32.346 32.500 0.250 0.000 0.824 71 K HN 0.560 nan 8.250 nan 0.000 0.516 72 F N -1.506 118.543 119.950 0.164 0.000 2.698 72 F HA 0.476 5.002 4.527 -0.000 0.000 0.304 72 F C 0.151 175.979 175.800 0.045 0.000 1.108 72 F CA -1.030 57.020 58.000 0.083 0.000 1.263 72 F CB 0.060 39.094 39.000 0.058 0.000 1.013 72 F HN -0.158 nan 8.300 nan 0.000 0.532 73 S N -0.516 114.976 115.700 -0.347 0.000 2.615 73 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 73 S C -0.196 174.325 174.600 -0.132 0.000 1.161 73 S CA -0.620 57.418 58.200 -0.269 0.000 0.817 73 S CB 1.340 64.240 63.200 -0.500 0.000 1.131 73 S HN 0.245 nan 8.310 nan 0.000 0.467 74 E N 0.825 120.976 120.200 -0.082 0.000 2.489 74 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 74 E C 0.076 176.670 176.600 -0.009 0.000 1.057 74 E CA -0.022 56.359 56.400 -0.032 0.000 0.866 74 E CB 0.429 30.114 29.700 -0.026 0.000 0.916 74 E HN 0.492 nan 8.360 nan 0.000 0.500 75 S N 0.229 115.922 115.700 -0.012 0.000 2.669 75 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 75 S C 0.160 174.920 174.600 0.267 0.000 1.225 75 S CA -0.461 57.778 58.200 0.064 0.000 0.991 75 S CB 1.593 64.770 63.200 -0.039 0.000 0.987 75 S HN -0.045 nan 8.310 nan 0.000 0.552 76 T N 1.479 116.168 114.554 0.226 0.000 2.909 76 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 76 T C -0.899 173.916 174.700 0.191 0.000 1.073 76 T CA -0.580 61.619 62.100 0.166 0.000 0.999 76 T CB 1.827 70.716 68.868 0.035 0.000 1.098 76 T HN 0.515 nan 8.240 nan 0.000 0.477 77 T N 1.942 116.553 114.554 0.096 0.000 2.861 77 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 77 T C -0.369 174.298 174.700 -0.055 0.000 1.003 77 T CA -0.741 61.396 62.100 0.062 0.000 0.977 77 T CB 1.424 70.377 68.868 0.142 0.000 0.996 77 T HN 0.646 nan 8.240 nan 0.000 0.448 78 V N 0.374 120.230 119.914 -0.097 0.000 2.628 78 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 78 V C -1.358 174.594 176.094 -0.236 0.000 1.045 78 V CA -0.998 61.243 62.300 -0.099 0.000 0.905 78 V CB 1.181 32.969 31.823 -0.058 0.000 0.997 78 V HN 0.717 nan 8.190 nan 0.000 0.436 79 F N 1.418 121.148 119.950 -0.366 0.000 2.532 79 F HA 0.828 5.355 4.527 -0.000 0.000 0.321 79 F C 0.392 175.953 175.800 -0.398 0.000 1.089 79 F CA -0.385 57.381 58.000 -0.390 0.000 0.926 79 F CB 2.469 40.975 39.000 -0.824 0.000 1.168 79 F HN 0.771 nan 8.300 nan 0.000 0.459 80 T N 0.865 115.358 114.554 -0.102 0.000 2.909 80 T HA 0.835 5.185 4.350 -0.000 0.000 0.299 80 T C -0.430 174.037 174.700 -0.389 0.000 1.073 80 T CA -0.122 61.810 62.100 -0.280 0.000 0.999 80 T CB 1.539 70.286 68.868 -0.203 0.000 1.098 80 T HN 1.012 nan 8.240 nan 0.000 0.477 81 G N 1.747 110.025 108.800 -0.870 0.000 2.450 81 G HA2 0.522 4.482 3.960 -0.000 0.000 0.273 81 G HA3 0.522 4.482 3.960 -0.000 0.000 0.273 81 G C -1.866 172.594 174.900 -0.733 0.000 1.221 81 G CA -0.480 44.246 45.100 -0.622 0.000 0.900 81 G HN 0.785 nan 8.290 nan 0.000 0.483 82 Q N -1.130 118.509 119.800 -0.269 0.000 2.331 82 Q HA 0.484 4.824 4.340 -0.000 0.000 0.272 82 Q C -1.350 174.644 176.000 -0.011 0.000 1.062 82 Q CA -0.676 55.008 55.803 -0.199 0.000 0.806 82 Q CB 2.488 30.888 28.738 -0.563 0.000 1.312 82 Q HN 0.705 nan 8.270 nan 0.000 0.431 83 c N 5.815 124.455 118.600 0.066 0.000 2.345 83 c HA 0.471 5.041 4.570 -0.000 0.000 0.349 83 c C -0.649 173.395 174.090 -0.077 0.000 1.130 83 c CA -0.374 55.967 56.329 0.020 0.000 1.574 83 c CB -1.806 40.695 42.510 -0.016 0.000 2.108 83 c HN 0.638 nan 8.230 nan 0.000 0.516 84 F N 4.684 124.720 119.950 0.143 0.000 2.411 84 F HA 0.626 5.154 4.527 0.001 0.000 0.324 84 F C 0.735 176.605 175.800 0.117 0.000 1.086 84 F CA -0.951 57.119 58.000 0.117 0.000 1.028 84 F CB 0.756 39.818 39.000 0.105 0.000 1.284 84 F HN 0.214 nan 8.300 nan 0.000 0.501 85 I N 2.146 122.921 120.570 0.341 0.000 2.464 85 I HA 0.324 4.494 4.170 -0.000 0.000 0.277 85 I C -1.424 174.786 176.117 0.155 0.000 1.040 85 I CA -0.227 61.198 61.300 0.208 0.000 1.153 85 I CB 0.818 38.909 38.000 0.152 0.000 1.274 85 I HN 0.465 nan 8.210 nan 0.000 0.469 86 D N 4.588 125.067 120.400 0.132 0.000 2.654 86 D HA 0.548 5.188 4.640 -0.000 0.000 0.231 86 D C 0.421 176.760 176.300 0.066 0.000 1.239 86 D CA -0.310 53.736 54.000 0.076 0.000 0.790 86 D CB 2.424 43.244 40.800 0.033 0.000 1.480 86 D HN 0.287 nan 8.370 nan 0.000 0.442 87 R N 0.768 121.294 120.500 0.043 0.000 1.631 87 R HA -0.074 4.266 4.340 -0.000 0.000 0.311 87 R C -0.008 176.309 176.300 0.028 0.000 0.222 87 R CA 0.235 56.356 56.100 0.036 0.000 1.528 87 R CB -0.684 29.642 30.300 0.045 0.000 1.695 87 R HN 0.522 nan 8.270 nan 0.000 0.203 88 N N -1.486 117.232 118.700 0.030 0.000 2.565 88 N HA -0.007 4.733 4.740 -0.000 0.000 0.236 88 N C 0.139 175.666 175.510 0.029 0.000 1.542 88 N CA 1.368 54.432 53.050 0.024 0.000 2.933 88 N CB 0.105 38.604 38.487 0.019 0.000 1.489 88 N HN 0.404 nan 8.380 nan 0.000 1.057 89 G N 0.600 109.424 108.800 0.039 0.000 2.161 89 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.140 89 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.140 89 G C -0.491 174.441 174.900 0.054 0.000 1.040 89 G CA -0.501 44.627 45.100 0.046 0.000 0.735 89 G HN 0.034 nan 8.290 nan 0.000 0.496 90 K N 1.003 121.441 120.400 0.063 0.000 2.154 90 K HA 0.557 4.877 4.320 -0.000 0.000 0.264 90 K C 0.494 177.168 176.600 0.123 0.000 1.008 90 K CA -0.516 55.816 56.287 0.076 0.000 0.937 90 K CB 0.977 33.521 32.500 0.074 0.000 1.002 90 K HN 0.459 nan 8.250 nan 0.000 0.469 91 E N 0.629 120.918 120.200 0.148 0.000 2.283 91 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 91 E C -0.817 175.995 176.600 0.352 0.000 1.027 91 E CA -0.538 56.010 56.400 0.246 0.000 0.843 91 E CB 1.207 31.073 29.700 0.276 0.000 1.062 91 E HN 0.085 nan 8.360 nan 0.000 0.401 92 V N 3.880 124.006 119.914 0.353 0.000 2.841 92 V HA 0.302 4.422 4.120 -0.000 0.000 0.310 92 V C -1.211 175.064 176.094 0.302 0.000 1.090 92 V CA -0.957 61.552 62.300 0.349 0.000 0.930 92 V CB 1.784 33.778 31.823 0.284 0.000 1.014 92 V HN 0.449 nan 8.190 nan 0.000 0.425 93 L N 4.304 125.664 121.223 0.228 0.000 2.287 93 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 93 L C 0.081 177.183 176.870 0.386 0.000 1.022 93 L CA -0.410 54.574 54.840 0.239 0.000 0.814 93 L CB 1.334 43.417 42.059 0.040 0.000 1.217 93 L HN 0.508 nan 8.230 nan 0.000 0.420 94 K N 2.328 122.972 120.400 0.406 0.000 2.265 94 K HA 0.666 4.986 4.320 -0.000 0.000 0.267 94 K C -0.206 176.578 176.600 0.306 0.000 0.994 94 K CA -0.412 56.083 56.287 0.347 0.000 0.860 94 K CB 1.777 34.500 32.500 0.373 0.000 1.099 94 K HN 0.745 nan 8.250 nan 0.000 0.448 95 T N 0.020 114.772 114.554 0.330 0.000 2.906 95 T HA 0.681 5.031 4.350 -0.000 0.000 0.295 95 T C -0.638 174.199 174.700 0.228 0.000 1.075 95 T CA -0.958 61.333 62.100 0.318 0.000 1.005 95 T CB 1.743 70.995 68.868 0.640 0.000 1.136 95 T HN 0.479 nan 8.240 nan 0.000 0.498 96 M N 2.497 122.167 119.600 0.118 0.000 2.530 96 M HA 0.730 5.210 4.480 -0.000 0.000 0.307 96 M C -1.838 174.410 176.300 -0.087 0.000 1.161 96 M CA -0.484 54.774 55.300 -0.071 0.000 0.903 96 M CB 1.980 34.513 32.600 -0.112 0.000 1.711 96 M HN 0.857 nan 8.290 nan 0.000 0.451 97 W N 3.618 124.797 121.300 -0.202 0.000 3.029 97 W HA 0.699 5.360 4.660 0.000 0.000 0.339 97 W C -2.551 173.802 176.519 -0.277 0.000 1.198 97 W CA -1.096 55.995 57.345 -0.424 0.000 1.148 97 W CB 0.579 29.468 29.460 -0.952 0.000 1.451 97 W HN 0.502 nan 8.180 nan 0.000 0.564 98 L N 3.238 124.538 121.223 0.128 0.000 2.325 98 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 98 L C -0.694 176.320 176.870 0.241 0.000 1.004 98 L CA -0.997 53.924 54.840 0.135 0.000 0.823 98 L CB 1.726 43.792 42.059 0.011 0.000 1.236 98 L HN 0.319 nan 8.230 nan 0.000 0.415 99 L N 4.400 125.819 121.223 0.328 0.000 2.276 99 L HA 0.572 4.911 4.340 -0.000 0.000 0.286 99 L C -0.414 176.515 176.870 0.098 0.000 1.024 99 L CA -0.243 54.708 54.840 0.186 0.000 0.826 99 L CB 0.932 43.077 42.059 0.143 0.000 1.211 99 L HN 0.443 nan 8.230 nan 0.000 0.422 100 R N 3.461 124.000 120.500 0.065 0.000 2.229 100 R HA 0.537 4.877 4.340 -0.000 0.000 0.328 100 R C -0.780 175.523 176.300 0.006 0.000 1.009 100 R CA -0.172 55.943 56.100 0.025 0.000 0.864 100 R CB 0.842 31.154 30.300 0.020 0.000 1.085 100 R HN 0.800 nan 8.270 nan 0.000 0.453 101 S N 1.359 117.044 115.700 -0.026 0.000 2.632 101 S HA 0.235 4.705 4.470 -0.000 0.000 0.271 101 S C -0.396 174.178 174.600 -0.044 0.000 1.260 101 S CA -0.418 57.755 58.200 -0.045 0.000 1.010 101 S CB 1.078 64.237 63.200 -0.068 0.000 0.965 101 S HN 0.608 nan 8.310 nan 0.000 0.534 102 S N 1.920 117.595 115.700 -0.042 0.000 2.474 102 S HA 0.433 4.903 4.470 -0.000 0.000 0.276 102 S C -0.235 174.338 174.600 -0.045 0.000 1.227 102 S CA -0.799 57.379 58.200 -0.036 0.000 1.050 102 S CB -0.558 62.625 63.200 -0.029 0.000 0.939 102 S HN 0.578 nan 8.310 nan 0.000 0.490 103 V N 3.363 123.250 119.914 -0.046 0.000 2.881 103 V HA 0.574 4.694 4.120 -0.000 0.000 0.316 103 V C 0.606 176.684 176.094 -0.027 0.000 1.070 103 V CA -0.802 61.469 62.300 -0.049 0.000 0.976 103 V CB 1.325 33.104 31.823 -0.073 0.000 1.038 103 V HN 0.885 nan 8.190 nan 0.000 0.446 104 N N 0.828 119.516 118.700 -0.020 0.000 2.354 104 N HA 0.055 4.795 4.740 -0.000 0.000 0.179 104 N C -0.255 175.255 175.510 -0.000 0.000 1.021 104 N CA 0.996 54.041 53.050 -0.008 0.000 0.887 104 N CB 0.141 38.626 38.487 -0.004 0.000 0.974 104 N HN 0.928 nan 8.380 nan 0.000 0.437 105 D N -0.864 119.538 120.400 0.003 0.000 2.646 105 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 105 D C 0.446 176.759 176.300 0.022 0.000 1.099 105 D CA -0.620 53.389 54.000 0.015 0.000 0.849 105 D CB 1.679 42.495 40.800 0.026 0.000 1.448 105 D HN -0.074 nan 8.370 nan 0.000 0.489 106 I N 2.595 123.180 120.570 0.026 0.000 2.399 106 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 106 I C 1.687 177.844 176.117 0.066 0.000 1.146 106 I CA 1.736 63.057 61.300 0.035 0.000 1.412 106 I CB 0.096 38.115 38.000 0.031 0.000 1.076 106 I HN 0.588 nan 8.210 nan 0.000 0.432 107 G N -0.489 108.358 108.800 0.078 0.000 2.598 107 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 107 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 107 G C 1.029 176.070 174.900 0.236 0.000 1.131 107 G CA 0.601 45.779 45.100 0.130 0.000 0.785 107 G HN 0.396 nan 8.290 nan 0.000 0.539 108 D N 0.037 120.520 120.400 0.139 0.000 2.349 108 D HA 0.039 4.678 4.640 -0.000 0.000 0.214 108 D C 1.478 177.688 176.300 -0.151 0.000 1.063 108 D CA -0.002 54.026 54.000 0.046 0.000 0.847 108 D CB 0.384 41.157 40.800 -0.046 0.000 0.933 108 D HN 0.230 nan 8.370 nan 0.000 0.513 109 D N 1.123 121.528 120.400 0.010 0.000 2.149 109 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 109 D C 2.062 178.314 176.300 -0.080 0.000 1.001 109 D CA 1.313 55.298 54.000 -0.024 0.000 0.849 109 D CB -0.131 40.697 40.800 0.047 0.000 0.939 109 D HN 0.351 nan 8.370 nan 0.000 0.449 110 W N 1.885 123.184 121.300 -0.002 0.000 2.359 110 W HA -0.184 4.476 4.660 -0.001 0.000 0.275 110 W C 0.976 177.494 176.519 -0.002 0.000 1.217 110 W CA 1.268 58.611 57.345 -0.003 0.000 1.196 110 W CB -0.900 28.557 29.460 -0.004 0.000 1.129 110 W HN 0.236 nan 8.180 nan 0.000 0.566 111 K N 0.291 119.960 120.400 -1.217 0.000 2.399 111 K HA 0.519 4.839 4.320 -0.000 0.000 0.204 111 K C 1.535 177.839 176.600 -0.494 0.000 1.023 111 K CA 0.553 56.188 56.287 -1.087 0.000 1.127 111 K CB 0.029 31.454 32.500 -1.793 0.000 0.856 111 K HN -0.050 nan 8.250 nan 0.000 0.514 112 A N 1.068 123.699 122.820 -0.315 0.000 2.208 112 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 112 A C 0.311 177.839 177.584 -0.094 0.000 1.161 112 A CA 0.353 52.286 52.037 -0.174 0.000 0.782 112 A CB -0.036 18.886 19.000 -0.129 0.000 0.816 112 A HN 0.300 nan 8.150 nan 0.000 0.477 113 T N 0.805 115.313 114.554 -0.077 0.000 2.809 113 T HA 0.542 4.891 4.350 -0.000 0.000 0.284 113 T C -0.251 174.445 174.700 -0.006 0.000 0.992 113 T CA -0.523 61.563 62.100 -0.023 0.000 0.957 113 T CB 1.469 70.328 68.868 -0.016 0.000 0.942 113 T HN 0.360 nan 8.240 nan 0.000 0.439 114 R N 1.218 121.748 120.500 0.050 0.000 2.674 114 R HA 0.865 5.205 4.340 -0.000 0.000 0.266 114 R C -0.872 175.434 176.300 0.008 0.000 1.016 114 R CA -0.940 55.201 56.100 0.068 0.000 1.062 114 R CB 1.879 32.293 30.300 0.191 0.000 1.142 114 R HN 0.416 nan 8.270 nan 0.000 0.517 115 V N -0.010 119.762 119.914 -0.237 0.000 3.078 115 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 115 V C -0.765 174.647 176.094 -1.136 0.000 1.138 115 V CA -0.132 61.783 62.300 -0.642 0.000 1.007 115 V CB 2.119 33.717 31.823 -0.375 0.000 1.045 115 V HN 0.946 nan 8.190 nan 0.000 0.432 116 G N 4.003 111.696 108.800 -1.845 0.000 2.430 116 G HA2 0.544 4.504 3.960 -0.000 0.000 0.300 116 G HA3 0.544 4.504 3.960 -0.000 0.000 0.300 116 G C -1.665 172.471 174.900 -1.273 0.000 1.330 116 G CA -0.002 44.220 45.100 -1.464 0.000 0.813 116 G HN 1.300 nan 8.290 nan 0.000 0.487 117 I N -1.679 118.640 120.570 -0.418 0.000 3.067 117 I HA 0.785 4.955 4.170 -0.000 0.000 0.312 117 I C -1.009 175.336 176.117 0.379 0.000 1.073 117 I CA -1.441 59.839 61.300 -0.034 0.000 1.016 117 I CB 1.657 39.658 38.000 0.002 0.000 1.227 117 I HN 0.689 nan 8.210 nan 0.000 0.456 118 N N 2.736 121.668 118.700 0.386 0.000 2.371 118 N HA 0.598 5.338 4.740 -0.000 0.000 0.280 118 N C -1.574 174.001 175.510 0.107 0.000 1.084 118 N CA -0.594 52.619 53.050 0.272 0.000 0.892 118 N CB 2.866 41.601 38.487 0.413 0.000 1.653 118 N HN 0.526 nan 8.380 nan 0.000 0.480 119 I N 2.473 122.992 120.570 -0.084 0.000 2.378 119 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 119 I C -1.100 174.882 176.117 -0.224 0.000 0.992 119 I CA -0.502 60.782 61.300 -0.027 0.000 1.154 119 I CB 0.909 38.940 38.000 0.052 0.000 1.315 119 I HN 0.312 nan 8.210 nan 0.000 0.448 120 F N 3.279 123.319 119.950 0.149 0.000 2.480 120 F HA 0.632 5.159 4.527 0.000 0.000 0.329 120 F C 0.523 176.475 175.800 0.254 0.000 1.091 120 F CA -0.598 57.490 58.000 0.147 0.000 0.972 120 F CB 2.210 41.203 39.000 -0.012 0.000 1.150 120 F HN 0.364 nan 8.300 nan 0.000 0.467 121 T N -0.612 114.240 114.554 0.497 0.000 2.916 121 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 121 T C -0.358 174.602 174.700 0.435 0.000 1.055 121 T CA -1.341 61.029 62.100 0.451 0.000 1.009 121 T CB 1.508 70.513 68.868 0.229 0.000 1.118 121 T HN 0.471 nan 8.240 nan 0.000 0.497 122 R N 1.001 121.600 120.500 0.166 0.000 2.570 122 R HA 0.203 4.543 4.340 -0.000 0.000 0.277 122 R C -0.280 175.969 176.300 -0.085 0.000 1.039 122 R CA -0.353 55.629 56.100 -0.196 0.000 1.065 122 R CB 0.133 30.188 30.300 -0.409 0.000 0.964 122 R HN 0.538 nan 8.270 nan 0.000 0.428 123 L N 3.469 124.615 121.223 -0.129 0.000 2.360 123 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 123 L C 1.420 178.233 176.870 -0.095 0.000 1.121 123 L CA -0.121 54.677 54.840 -0.070 0.000 0.845 123 L CB 0.451 42.481 42.059 -0.048 0.000 1.143 123 L HN 0.333 nan 8.230 nan 0.000 0.452 124 R N 3.871 124.336 120.500 -0.058 0.000 4.686 124 R HA -0.088 4.252 4.340 -0.000 0.000 0.178 124 R C -0.780 175.477 176.300 -0.072 0.000 0.508 124 R CA 0.903 56.969 56.100 -0.057 0.000 0.931 124 R CB -1.408 28.870 30.300 -0.035 0.000 0.930 124 R HN 0.921 nan 8.270 nan 0.000 0.305 125 T N 0.000 114.495 114.554 -0.099 0.000 3.816 125 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 125 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 125 T CB 0.000 68.811 68.868 -0.094 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658