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 2qp1_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.191 176.117 0.123 0.000 1.063 2 I CA 0.000 61.365 61.300 0.109 0.000 1.566 2 I CB 0.000 38.029 38.000 0.048 0.000 1.214 3 Q N 2.649 122.567 119.800 0.197 0.000 2.873 3 Q HA -0.104 4.236 4.340 0.000 0.000 0.029 3 Q C -0.558 175.501 176.000 0.099 0.000 1.603 3 Q CA 0.733 56.650 55.803 0.189 0.000 0.223 3 Q CB 0.461 29.335 28.738 0.227 0.000 2.716 3 Q HN 0.627 nan 8.270 nan 0.000 0.315 4 E N 1.735 121.984 120.200 0.082 0.000 2.478 4 E HA -0.125 4.225 4.350 0.000 0.000 0.262 4 E C 0.878 177.502 176.600 0.040 0.000 1.243 4 E CA 0.667 57.098 56.400 0.051 0.000 1.039 4 E CB 0.127 29.854 29.700 0.044 0.000 0.983 4 E HN 0.642 nan 8.360 nan 0.000 0.479 5 Q N -1.151 118.666 119.800 0.027 0.000 2.159 5 Q HA -0.269 4.071 4.340 0.000 0.000 0.399 5 Q C -0.230 175.780 176.000 0.017 0.000 0.621 5 Q CA 2.102 57.917 55.803 0.019 0.000 0.969 5 Q CB -2.417 26.332 28.738 0.018 0.000 2.401 5 Q HN 0.846 nan 8.270 nan 0.000 0.869 6 T N 1.373 115.936 114.554 0.015 0.000 1.048 6 T HA -0.175 4.175 4.350 0.000 0.000 0.714 6 T C 0.184 174.887 174.700 0.005 0.000 0.982 6 T CA 0.858 62.964 62.100 0.010 0.000 3.779 6 T CB -0.560 68.318 68.868 0.016 0.000 2.136 6 T HN 0.277 nan 8.240 nan 0.000 0.373 7 M N 3.727 123.327 119.600 0.000 0.000 2.120 7 M HA 0.414 4.894 4.480 0.000 0.000 0.354 7 M C -0.059 176.237 176.300 -0.007 0.000 1.287 7 M CA -0.504 54.794 55.300 -0.004 0.000 1.103 7 M CB 0.424 33.021 32.600 -0.006 0.000 1.623 7 M HN 0.567 nan 8.290 nan 0.000 0.471 8 L N 3.571 124.788 121.223 -0.010 0.000 2.381 8 L HA 0.608 4.948 4.340 0.000 0.000 0.268 8 L C -0.099 176.758 176.870 -0.021 0.000 0.997 8 L CA -1.104 53.727 54.840 -0.015 0.000 0.818 8 L CB 0.559 42.610 42.059 -0.015 0.000 1.310 8 L HN 0.526 nan 8.230 nan 0.000 0.416 9 N N 0.689 119.373 118.700 -0.027 0.000 2.399 9 N HA 0.348 5.088 4.740 0.000 0.000 0.250 9 N C -0.478 175.012 175.510 -0.035 0.000 1.272 9 N CA -0.563 52.467 53.050 -0.034 0.000 0.928 9 N CB 1.324 39.787 38.487 -0.040 0.000 1.158 9 N HN 0.462 nan 8.380 nan 0.000 0.463 10 V N 0.032 119.925 119.914 -0.035 0.000 2.567 10 V HA 0.332 4.452 4.120 0.000 0.000 0.289 10 V C 1.193 177.289 176.094 0.003 0.000 1.049 10 V CA -0.433 61.857 62.300 -0.017 0.000 0.969 10 V CB 0.995 32.813 31.823 -0.007 0.000 0.995 10 V HN 0.924 nan 8.190 nan 0.000 0.471 11 A N 2.894 125.732 122.820 0.030 0.000 2.115 11 A HA 0.186 4.506 4.320 0.000 0.000 0.211 11 A C 0.804 178.547 177.584 0.266 0.000 1.169 11 A CA 0.686 52.774 52.037 0.085 0.000 0.787 11 A CB -0.249 18.746 19.000 -0.008 0.000 0.858 11 A HN 0.967 nan 8.150 nan 0.000 0.474 12 D N -0.594 119.932 120.400 0.210 0.000 2.560 12 D HA 0.415 5.055 4.640 0.000 0.000 0.277 12 D C 0.001 176.580 176.300 0.465 0.000 1.194 12 D CA -0.347 53.796 54.000 0.238 0.000 1.092 12 D CB 0.042 40.870 40.800 0.046 0.000 1.169 12 D HN 0.342 nan 8.370 nan 0.000 0.607 13 N N -1.740 117.164 118.700 0.339 0.000 2.518 13 N HA 0.418 5.158 4.740 0.000 0.000 0.284 13 N C -1.248 174.342 175.510 0.133 0.000 1.230 13 N CA -0.134 53.121 53.050 0.341 0.000 0.941 13 N CB 1.299 39.980 38.487 0.322 0.000 1.219 13 N HN 0.917 nan 8.380 nan 0.000 0.560 14 S N -2.150 113.605 115.700 0.093 0.000 3.030 14 S HA 0.085 4.555 4.470 0.000 0.000 0.855 14 S C 0.673 175.290 174.600 0.028 0.000 0.973 14 S CA 0.377 58.604 58.200 0.045 0.000 1.342 14 S CB -2.043 61.177 63.200 0.035 0.000 0.961 14 S HN 2.429 nan 8.310 nan 0.000 0.275 15 G N 1.899 110.707 108.800 0.013 0.000 2.246 15 G HA2 0.190 4.150 3.960 0.000 0.000 0.273 15 G HA3 0.190 4.150 3.960 0.000 0.000 0.273 15 G C 0.800 175.698 174.900 -0.003 0.000 1.055 15 G CA 0.810 45.911 45.100 0.003 0.000 0.851 15 G HN 2.371 nan 8.290 nan 0.000 0.500 16 A N -0.567 122.247 122.820 -0.011 0.000 2.245 16 A HA 0.781 5.101 4.320 0.000 0.000 0.279 16 A C 1.342 178.902 177.584 -0.039 0.000 1.290 16 A CA 1.374 53.391 52.037 -0.034 0.000 0.819 16 A CB 0.094 19.052 19.000 -0.070 0.000 1.173 16 A HN 1.688 nan 8.150 nan 0.000 0.508 17 R N -2.328 118.139 120.500 -0.056 0.000 3.618 17 R HA -0.147 4.193 4.340 0.000 0.000 0.580 17 R C -0.428 175.852 176.300 -0.034 0.000 0.243 17 R CA 0.724 56.796 56.100 -0.047 0.000 1.793 17 R CB -0.317 29.958 30.300 -0.041 0.000 0.969 17 R HN 0.892 nan 8.270 nan 0.000 0.583 18 R N -0.029 120.453 120.500 -0.030 0.000 2.457 18 R HA -0.034 4.306 4.340 0.000 0.000 0.274 18 R C -0.011 176.278 176.300 -0.017 0.000 0.935 18 R CA 1.332 57.419 56.100 -0.022 0.000 1.115 18 R CB -0.026 30.263 30.300 -0.018 0.000 0.860 18 R HN 0.384 nan 8.270 nan 0.000 0.426 19 V N 0.679 120.585 119.914 -0.015 0.000 2.777 19 V HA 0.409 4.529 4.120 0.000 0.000 0.306 19 V C -0.445 175.645 176.094 -0.008 0.000 1.112 19 V CA -1.140 61.153 62.300 -0.011 0.000 0.917 19 V CB 1.939 33.755 31.823 -0.012 0.000 1.018 19 V HN 0.775 nan 8.190 nan 0.000 0.426 20 M N 5.314 124.912 119.600 -0.004 0.000 2.233 20 M HA 0.649 5.129 4.480 0.000 0.000 0.355 20 M C 0.032 176.334 176.300 0.003 0.000 1.191 20 M CA -0.233 55.066 55.300 -0.000 0.000 1.101 20 M CB 1.207 33.807 32.600 0.001 0.000 1.592 20 M HN 1.143 nan 8.290 nan 0.000 0.461 21 C N 6.183 125.488 119.300 0.007 0.000 2.534 21 C HA 0.545 5.005 4.460 0.000 0.000 0.385 21 C C 1.057 176.056 174.990 0.014 0.000 1.264 21 C CA -0.444 58.581 59.018 0.012 0.000 2.342 21 C CB -0.417 27.334 27.740 0.019 0.000 2.564 21 C HN 1.036 nan 8.230 nan 0.000 0.603 22 I N -0.164 120.415 120.570 0.014 0.000 4.541 22 I HA 0.566 4.736 4.170 0.000 0.000 0.337 22 I C -0.360 175.765 176.117 0.014 0.000 1.338 22 I CA -0.189 61.119 61.300 0.013 0.000 1.244 22 I CB -0.355 37.650 38.000 0.008 0.000 1.417 22 I HN 0.540 nan 8.210 nan 0.000 0.501 23 K N 0.842 121.252 120.400 0.017 0.000 2.594 23 K HA 0.373 4.693 4.320 0.000 0.000 0.262 23 K C -1.459 175.153 176.600 0.020 0.000 0.954 23 K CA -0.291 56.005 56.287 0.015 0.000 0.917 23 K CB 2.227 34.730 32.500 0.005 0.000 1.343 23 K HN -0.070 nan 8.250 nan 0.000 0.428 24 V N 5.773 125.701 119.914 0.022 0.000 2.267 24 V HA 0.225 4.345 4.120 0.000 0.000 0.254 24 V C -0.207 175.896 176.094 0.015 0.000 1.144 24 V CA -0.597 61.719 62.300 0.027 0.000 0.992 24 V CB -0.484 31.360 31.823 0.034 0.000 1.199 24 V HN 0.511 nan 8.190 nan 0.000 0.493 25 L N 3.581 124.815 121.223 0.018 0.000 2.490 25 L HA 0.537 4.877 4.340 0.000 0.000 0.274 25 L C 1.176 178.056 176.870 0.016 0.000 1.201 25 L CA 1.265 56.113 54.840 0.013 0.000 0.869 25 L CB 0.031 42.102 42.059 0.019 0.000 1.123 25 L HN 0.715 nan 8.230 nan 0.000 0.484 26 G N 0.581 109.385 108.800 0.007 0.000 2.507 26 G HA2 0.484 4.444 3.960 0.000 0.000 0.225 26 G HA3 0.484 4.444 3.960 0.000 0.000 0.225 26 G C 0.049 174.948 174.900 -0.002 0.000 1.078 26 G CA -0.100 45.005 45.100 0.007 0.000 0.939 26 G HN 1.266 nan 8.290 nan 0.000 0.538 27 G N -0.990 107.805 108.800 -0.009 0.000 2.423 27 G HA2 0.440 4.400 3.960 0.000 0.000 0.684 27 G HA3 0.440 4.400 3.960 0.000 0.000 0.684 27 G C -0.104 174.779 174.900 -0.029 0.000 1.309 27 G CA 0.313 45.405 45.100 -0.014 0.000 0.950 27 G HN 1.830 nan 8.290 nan 0.000 0.587 28 S N -0.101 115.579 115.700 -0.032 0.000 2.548 28 S HA 0.493 4.963 4.470 0.000 0.000 0.277 28 S C 1.296 175.887 174.600 -0.015 0.000 1.315 28 S CA 0.894 59.042 58.200 -0.086 0.000 1.050 28 S CB 0.051 63.202 63.200 -0.083 0.000 0.918 28 S HN 1.592 nan 8.310 nan 0.000 0.497 29 H N 0.318 119.368 119.070 -0.033 0.000 3.329 29 H HA -0.167 4.389 4.556 0.000 0.000 0.245 29 H C 0.550 175.831 175.328 -0.079 0.000 1.099 29 H CA 1.295 57.315 56.048 -0.048 0.000 1.186 29 H CB -1.153 28.583 29.762 -0.044 0.000 1.243 29 H HN 0.752 nan 8.280 nan 0.000 0.319 30 R N 2.361 122.867 120.500 0.009 0.000 2.561 30 R HA -0.060 4.280 4.340 0.000 0.000 0.347 30 R C 1.309 177.537 176.300 -0.121 0.000 0.916 30 R CA -0.057 56.013 56.100 -0.049 0.000 1.063 30 R CB 0.368 30.647 30.300 -0.034 0.000 0.916 30 R HN 0.116 nan 8.270 nan 0.000 0.410 31 R N 3.405 123.741 120.500 -0.272 0.000 2.235 31 R HA -0.205 4.135 4.340 0.000 0.000 0.222 31 R C 0.319 176.315 176.300 -0.508 0.000 1.095 31 R CA 1.939 57.677 56.100 -0.604 0.000 0.863 31 R CB -0.826 28.727 30.300 -1.246 0.000 0.824 31 R HN 0.620 nan 8.270 nan 0.000 0.432 32 Y N -2.511 117.808 120.300 0.032 0.000 2.773 32 Y HA 0.749 5.299 4.550 0.000 0.000 0.323 32 Y C 0.017 175.934 175.900 0.029 0.000 1.183 32 Y CA -1.179 56.938 58.100 0.028 0.000 1.144 32 Y CB 0.761 39.237 38.460 0.026 0.000 1.340 32 Y HN 0.316 nan 8.280 nan 0.000 0.531 33 A N -0.729 122.221 122.820 0.216 0.000 2.486 33 A HA 0.997 5.317 4.320 0.000 0.000 0.289 33 A C -0.135 177.522 177.584 0.121 0.000 1.176 33 A CA -0.222 51.894 52.037 0.131 0.000 0.757 33 A CB 1.400 20.454 19.000 0.089 0.000 1.337 33 A HN 1.528 nan 8.150 nan 0.000 0.423 34 G N -2.174 106.682 108.800 0.093 0.000 2.512 34 G HA2 0.558 4.518 3.960 0.000 0.000 0.181 34 G HA3 0.558 4.518 3.960 0.000 0.000 0.181 34 G C 0.811 175.757 174.900 0.077 0.000 1.173 34 G CA 1.196 46.343 45.100 0.079 0.000 0.988 34 G HN 2.229 nan 8.290 nan 0.000 0.485 35 V N -2.086 117.880 119.914 0.086 0.000 0.657 35 V HA -0.168 3.952 4.120 0.000 0.000 0.092 35 V C 1.563 177.705 176.094 0.080 0.000 1.253 35 V CA 2.733 65.090 62.300 0.096 0.000 3.207 35 V CB -1.584 30.296 31.823 0.096 0.000 0.436 35 V HN 2.842 nan 8.190 nan 0.000 0.427 36 G N 1.629 110.485 108.800 0.092 0.000 4.574 36 G HA2 0.556 4.516 3.960 0.000 0.000 0.236 36 G HA3 0.556 4.516 3.960 0.000 0.000 0.236 36 G C -0.902 174.102 174.900 0.174 0.000 1.733 36 G CA 0.223 45.386 45.100 0.105 0.000 0.605 36 G HN 0.819 nan 8.290 nan 0.000 0.352 37 D N 0.274 120.748 120.400 0.124 0.000 2.592 37 D HA 0.498 5.138 4.640 0.000 0.000 0.259 37 D C 0.191 176.562 176.300 0.118 0.000 1.144 37 D CA -0.718 53.371 54.000 0.149 0.000 1.080 37 D CB 1.374 42.235 40.800 0.102 0.000 1.225 37 D HN -0.034 nan 8.370 nan 0.000 0.619 38 I N 1.030 121.675 120.570 0.125 0.000 2.396 38 I HA 0.281 4.451 4.170 0.000 0.000 0.292 38 I C -0.037 176.110 176.117 0.051 0.000 0.999 38 I CA -0.270 61.084 61.300 0.089 0.000 1.310 38 I CB 0.848 38.915 38.000 0.111 0.000 1.404 38 I HN 0.169 nan 8.210 nan 0.000 0.496 39 I N 5.254 125.841 120.570 0.028 0.000 2.769 39 I HA 0.250 4.420 4.170 0.000 0.000 0.298 39 I C -0.246 175.879 176.117 0.014 0.000 1.128 39 I CA -1.080 60.233 61.300 0.022 0.000 1.031 39 I CB 2.234 40.244 38.000 0.017 0.000 1.235 39 I HN 0.372 nan 8.210 nan 0.000 0.423 40 K N 4.989 125.397 120.400 0.014 0.000 2.250 40 K HA 0.412 4.732 4.320 0.000 0.000 0.280 40 K C -0.570 176.034 176.600 0.007 0.000 1.098 40 K CA -0.180 56.112 56.287 0.010 0.000 0.916 40 K CB 0.120 32.625 32.500 0.010 0.000 1.209 40 K HN 0.435 nan 8.250 nan 0.000 0.461 41 I N 1.974 122.545 120.570 0.002 0.000 3.078 41 I HA 0.413 4.583 4.170 0.000 0.000 0.318 41 I C -0.512 175.605 176.117 -0.000 0.000 1.016 41 I CA 0.111 61.411 61.300 -0.000 0.000 1.130 41 I CB 1.886 39.882 38.000 -0.006 0.000 1.397 41 I HN 0.618 nan 8.210 nan 0.000 0.570 42 T N 5.924 120.477 114.554 -0.001 0.000 3.233 42 T HA 0.411 4.761 4.350 0.000 0.000 0.324 42 T C -0.254 174.444 174.700 -0.003 0.000 0.992 42 T CA -0.364 61.735 62.100 -0.001 0.000 1.414 42 T CB -0.313 68.555 68.868 0.000 0.000 0.935 42 T HN 0.388 nan 8.240 nan 0.000 0.544 43 I N 2.655 123.222 120.570 -0.004 0.000 3.214 43 I HA -0.162 4.008 4.170 0.000 0.000 0.332 43 I C 1.365 177.479 176.117 -0.006 0.000 1.225 43 I CA 0.677 61.974 61.300 -0.006 0.000 1.453 43 I CB 0.445 38.442 38.000 -0.005 0.000 1.321 43 I HN 0.371 nan 8.210 nan 0.000 0.518 44 K N 5.217 125.612 120.400 -0.008 0.000 2.373 44 K HA 0.140 4.460 4.320 0.000 0.000 0.200 44 K C 0.809 177.403 176.600 -0.009 0.000 1.054 44 K CA 0.234 56.517 56.287 -0.007 0.000 1.065 44 K CB 0.911 33.407 32.500 -0.007 0.000 0.886 44 K HN 0.589 nan 8.250 nan 0.000 0.546 45 E N 0.106 120.299 120.200 -0.012 0.000 3.312 45 E HA 0.243 4.593 4.350 0.000 0.000 0.178 45 E C -0.058 176.534 176.600 -0.014 0.000 1.204 45 E CA 0.509 56.900 56.400 -0.014 0.000 1.335 45 E CB 0.003 29.692 29.700 -0.019 0.000 1.680 45 E HN 0.046 nan 8.360 nan 0.000 0.503 46 A N 1.152 123.963 122.820 -0.015 0.000 2.507 46 A HA -0.240 4.080 4.320 0.000 0.000 0.684 46 A C -0.077 177.499 177.584 -0.015 0.000 0.218 46 A CA 0.480 52.510 52.037 -0.013 0.000 0.164 46 A CB -1.134 17.862 19.000 -0.008 0.000 3.954 46 A HN 0.205 nan 8.150 nan 0.000 0.547 47 I N 3.191 123.753 120.570 -0.013 0.000 2.713 47 I HA 0.412 4.582 4.170 0.000 0.000 0.300 47 I C -0.027 176.085 176.117 -0.008 0.000 1.009 47 I CA -1.071 60.221 61.300 -0.014 0.000 1.305 47 I CB 0.702 38.694 38.000 -0.013 0.000 1.430 47 I HN 0.668 nan 8.210 nan 0.000 0.546 48 P HA -0.179 nan 4.420 nan 0.000 0.212 48 P C 1.173 178.471 177.300 -0.003 0.000 1.178 48 P CA 1.754 64.851 63.100 -0.006 0.000 0.915 48 P CB 0.183 31.880 31.700 -0.006 0.000 0.788 49 R N -0.492 120.007 120.500 -0.001 0.000 2.036 49 R HA 0.205 4.545 4.340 0.000 0.000 0.216 49 R C 1.896 178.198 176.300 0.003 0.000 1.241 49 R CA 0.802 56.903 56.100 0.002 0.000 0.964 49 R CB -1.538 28.764 30.300 0.003 0.000 0.828 49 R HN 0.254 nan 8.270 nan 0.000 0.468 50 G N 1.076 109.880 108.800 0.007 0.000 2.578 50 G HA2 -0.428 3.532 3.960 0.000 0.000 0.313 50 G HA3 -0.428 3.532 3.960 0.000 0.000 0.313 50 G C 0.488 175.394 174.900 0.009 0.000 1.324 50 G CA 1.339 46.445 45.100 0.011 0.000 0.955 50 G HN 0.480 nan 8.290 nan 0.000 0.541 51 K N -1.845 118.561 120.400 0.009 0.000 2.494 51 K HA 0.375 4.695 4.320 0.000 0.000 0.201 51 K C 0.950 177.553 176.600 0.005 0.000 1.338 51 K CA 1.267 57.558 56.287 0.007 0.000 0.935 51 K CB -0.094 32.411 32.500 0.008 0.000 1.514 51 K HN 1.401 nan 8.250 nan 0.000 0.490 52 V N 3.015 122.932 119.914 0.005 0.000 2.304 52 V HA 0.485 4.605 4.120 0.000 0.000 0.269 52 V C -0.146 175.948 176.094 0.001 0.000 1.036 52 V CA -1.251 61.050 62.300 0.002 0.000 0.840 52 V CB 0.132 31.956 31.823 0.002 0.000 1.036 52 V HN 0.325 nan 8.190 nan 0.000 0.466 53 K N 4.154 124.554 120.400 -0.000 0.000 2.132 53 K HA 0.287 4.607 4.320 0.000 0.000 0.240 53 K C 0.294 176.893 176.600 -0.003 0.000 1.036 53 K CA -0.474 55.812 56.287 -0.002 0.000 0.888 53 K CB 0.582 33.081 32.500 -0.001 0.000 1.071 53 K HN 0.719 nan 8.250 nan 0.000 0.502 54 K N -0.812 119.586 120.400 -0.004 0.000 2.285 54 K HA 0.061 4.381 4.320 0.000 0.000 0.255 54 K C 0.994 177.592 176.600 -0.003 0.000 1.000 54 K CA 0.624 56.908 56.287 -0.004 0.000 0.887 54 K CB -0.867 31.630 32.500 -0.005 0.000 0.997 54 K HN 0.911 nan 8.250 nan 0.000 0.510 55 G N -0.070 108.728 108.800 -0.003 0.000 2.212 55 G HA2 -0.237 3.723 3.960 0.000 0.000 0.266 55 G HA3 -0.237 3.723 3.960 0.000 0.000 0.266 55 G C -0.383 174.516 174.900 -0.001 0.000 0.978 55 G CA 0.563 45.662 45.100 -0.002 0.000 0.632 55 G HN 0.736 nan 8.290 nan 0.000 0.537 56 D N 0.344 120.743 120.400 -0.002 0.000 2.390 56 D HA 0.416 5.056 4.640 0.000 0.000 0.249 56 D C 0.334 176.634 176.300 -0.001 0.000 1.144 56 D CA 0.252 54.252 54.000 -0.001 0.000 0.880 56 D CB 1.719 42.519 40.800 -0.001 0.000 1.182 56 D HN 0.110 nan 8.370 nan 0.000 0.451 57 V N 5.171 125.085 119.914 -0.000 0.000 2.313 57 V HA 0.364 4.484 4.120 0.000 0.000 0.278 57 V C 0.529 176.623 176.094 0.001 0.000 1.017 57 V CA -0.447 61.853 62.300 0.000 0.000 0.823 57 V CB 0.543 32.367 31.823 0.001 0.000 1.010 57 V HN 0.360 nan 8.190 nan 0.000 0.443 58 L N 2.966 124.189 121.223 0.000 0.000 2.218 58 L HA 0.856 5.196 4.340 0.000 0.000 0.243 58 L C -0.743 176.128 176.870 0.001 0.000 1.132 58 L CA -1.278 53.562 54.840 0.001 0.000 1.052 58 L CB 2.140 44.198 42.059 -0.001 0.000 1.599 58 L HN 0.465 nan 8.230 nan 0.000 0.468 59 K N 0.041 120.442 120.400 0.001 0.000 2.350 59 K HA 0.976 5.296 4.320 0.000 0.000 0.241 59 K C -1.140 175.454 176.600 -0.011 0.000 0.994 59 K CA -0.693 55.596 56.287 0.002 0.000 0.839 59 K CB 2.376 34.884 32.500 0.013 0.000 1.244 59 K HN 0.918 nan 8.250 nan 0.000 0.443 60 A N 0.421 123.230 122.820 -0.019 0.000 2.599 60 A HA 0.586 4.906 4.320 0.000 0.000 0.290 60 A C -1.224 176.317 177.584 -0.071 0.000 1.101 60 A CA -0.702 51.304 52.037 -0.052 0.000 0.674 60 A CB 1.331 20.302 19.000 -0.049 0.000 1.277 60 A HN 0.781 nan 8.150 nan 0.000 0.419 61 V N -0.691 119.133 119.914 -0.149 0.000 2.630 61 V HA 0.825 4.945 4.120 0.000 0.000 0.305 61 V C -0.027 175.982 176.094 -0.141 0.000 1.046 61 V CA -0.766 61.421 62.300 -0.189 0.000 0.934 61 V CB 1.136 32.662 31.823 -0.495 0.000 1.003 61 V HN 0.877 nan 8.190 nan 0.000 0.451 62 V N 3.979 123.843 119.914 -0.083 0.000 2.607 62 V HA 0.334 4.454 4.120 0.000 0.000 0.289 62 V C 0.920 176.959 176.094 -0.091 0.000 1.053 62 V CA 0.029 62.290 62.300 -0.066 0.000 0.996 62 V CB 1.204 33.017 31.823 -0.017 0.000 0.995 62 V HN 0.838 nan 8.190 nan 0.000 0.476 63 V N 2.982 122.821 119.914 -0.125 0.000 3.473 63 V HA 0.322 4.442 4.120 0.000 0.000 0.253 63 V C 0.474 176.381 176.094 -0.312 0.000 1.340 63 V CA 0.302 62.493 62.300 -0.181 0.000 1.103 63 V CB 0.406 32.111 31.823 -0.197 0.000 0.881 63 V HN 0.838 nan 8.190 nan 0.000 0.451 64 R N 0.475 120.798 120.500 -0.295 0.000 2.604 64 R HA 0.652 4.992 4.340 0.000 0.000 0.281 64 R C -0.623 175.648 176.300 -0.047 0.000 1.020 64 R CA 0.097 55.964 56.100 -0.389 0.000 0.899 64 R CB 2.140 32.039 30.300 -0.669 0.000 1.205 64 R HN 0.326 nan 8.270 nan 0.000 0.450 65 T N -1.943 112.702 114.554 0.151 0.000 2.912 65 T HA 0.360 4.710 4.350 0.000 0.000 0.299 65 T C 0.434 175.238 174.700 0.174 0.000 1.052 65 T CA -1.059 61.118 62.100 0.128 0.000 0.996 65 T CB 1.961 70.890 68.868 0.101 0.000 1.070 65 T HN 0.470 nan 8.240 nan 0.000 0.465 66 K N 0.685 121.144 120.400 0.098 0.000 2.097 66 K HA -0.100 4.220 4.320 0.000 0.000 0.206 66 K C 2.254 178.885 176.600 0.050 0.000 1.049 66 K CA 0.953 57.284 56.287 0.074 0.000 0.933 66 K CB -0.077 32.444 32.500 0.035 0.000 0.717 66 K HN 0.539 nan 8.250 nan 0.000 0.442 67 K N 0.982 121.405 120.400 0.038 0.000 2.032 67 K HA -0.145 4.175 4.320 0.000 0.000 0.209 67 K C 0.867 177.485 176.600 0.029 0.000 1.048 67 K CA 1.954 58.254 56.287 0.020 0.000 0.927 67 K CB -0.303 32.204 32.500 0.012 0.000 0.712 67 K HN 0.326 nan 8.250 nan 0.000 0.441 68 G N -0.853 107.988 108.800 0.068 0.000 2.582 68 G HA2 -0.154 3.806 3.960 0.000 0.000 0.222 68 G HA3 -0.154 3.806 3.960 0.000 0.000 0.222 68 G C -1.081 173.860 174.900 0.069 0.000 1.311 68 G CA -0.364 44.771 45.100 0.058 0.000 0.915 68 G HN 0.303 nan 8.290 nan 0.000 0.528 69 V N 0.022 119.961 119.914 0.041 0.000 3.087 69 V HA 0.967 5.087 4.120 0.000 0.000 0.306 69 V C 0.038 176.142 176.094 0.017 0.000 1.187 69 V CA -0.224 62.107 62.300 0.051 0.000 0.999 69 V CB 2.131 34.010 31.823 0.094 0.000 1.049 69 V HN 1.648 nan 8.190 nan 0.000 0.431 70 R N 1.455 121.968 120.500 0.022 0.000 2.710 70 R HA 0.860 5.200 4.340 0.000 0.000 0.270 70 R C -1.548 174.762 176.300 0.017 0.000 1.021 70 R CA -1.096 55.009 56.100 0.010 0.000 0.889 70 R CB 2.184 32.486 30.300 0.002 0.000 1.243 70 R HN 0.499 nan 8.270 nan 0.000 0.464 71 R N 0.735 121.242 120.500 0.012 0.000 2.888 71 R HA 0.460 4.800 4.340 0.000 0.000 0.264 71 R C -2.032 174.273 176.300 0.009 0.000 1.045 71 R CA -2.542 53.566 56.100 0.014 0.000 0.962 71 R CB 0.637 30.947 30.300 0.016 0.000 1.210 71 R HN 0.461 nan 8.270 nan 0.000 0.479 72 P HA -0.369 nan 4.420 nan 0.000 0.226 72 P C 0.761 178.064 177.300 0.004 0.000 0.981 72 P CA 2.386 65.490 63.100 0.007 0.000 1.055 72 P CB -0.102 31.603 31.700 0.007 0.000 0.721 73 D N -1.361 119.040 120.400 0.003 0.000 2.254 73 D HA -0.229 4.411 4.640 0.000 0.000 0.201 73 D C 1.567 177.866 176.300 -0.001 0.000 0.998 73 D CA 2.235 56.235 54.000 0.000 0.000 0.885 73 D CB -0.846 39.953 40.800 -0.001 0.000 0.915 73 D HN 0.479 nan 8.370 nan 0.000 0.460 74 G N 0.022 108.821 108.800 -0.001 0.000 2.308 74 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 74 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 74 G C 0.451 175.347 174.900 -0.007 0.000 1.032 74 G CA 0.777 45.876 45.100 -0.002 0.000 0.623 74 G HN 1.005 nan 8.290 nan 0.000 0.506 75 S N -0.054 115.640 115.700 -0.010 0.000 2.559 75 S HA 0.504 4.974 4.470 0.000 0.000 0.282 75 S C 0.171 174.758 174.600 -0.023 0.000 1.336 75 S CA 0.519 58.708 58.200 -0.018 0.000 1.037 75 S CB 1.773 64.961 63.200 -0.020 0.000 0.853 75 S HN 1.438 nan 8.310 nan 0.000 0.523 76 V N 2.604 122.496 119.914 -0.036 0.000 2.876 76 V HA 0.551 4.671 4.120 0.000 0.000 0.312 76 V C -0.361 175.681 176.094 -0.087 0.000 1.085 76 V CA -0.863 61.410 62.300 -0.046 0.000 0.945 76 V CB 1.651 33.453 31.823 -0.035 0.000 1.017 76 V HN 0.930 nan 8.190 nan 0.000 0.428 77 I N 4.247 124.745 120.570 -0.121 0.000 2.406 77 I HA 0.683 4.853 4.170 0.000 0.000 0.290 77 I C -0.252 175.664 176.117 -0.335 0.000 0.999 77 I CA -0.567 60.581 61.300 -0.253 0.000 1.124 77 I CB 1.704 39.533 38.000 -0.285 0.000 1.289 77 I HN 0.713 nan 8.210 nan 0.000 0.441 78 R N 5.301 125.558 120.500 -0.406 0.000 2.510 78 R HA 0.521 4.861 4.340 0.000 0.000 0.294 78 R C -1.831 174.300 176.300 -0.281 0.000 1.056 78 R CA -0.677 55.252 56.100 -0.284 0.000 0.918 78 R CB 0.791 31.037 30.300 -0.091 0.000 1.187 78 R HN 0.223 nan 8.270 nan 0.000 0.437 79 F N 2.303 122.255 119.950 0.004 0.000 2.420 79 F HA 0.179 4.706 4.527 0.000 0.000 0.352 79 F C 0.701 176.501 175.800 0.000 0.000 1.108 79 F CA -1.346 56.656 58.000 0.004 0.000 1.162 79 F CB 0.741 39.745 39.000 0.007 0.000 1.118 79 F HN 0.468 nan 8.300 nan 0.000 0.510 80 D N 1.912 122.407 120.400 0.158 0.000 2.398 80 D HA 0.398 5.038 4.640 0.000 0.000 0.250 80 D C 0.400 176.751 176.300 0.085 0.000 1.287 80 D CA -0.075 53.980 54.000 0.092 0.000 0.992 80 D CB 0.585 41.416 40.800 0.052 0.000 1.071 80 D HN 0.890 nan 8.370 nan 0.000 0.514 81 G N 2.343 111.190 108.800 0.078 0.000 2.588 81 G HA2 -0.132 3.828 3.960 0.000 0.000 0.239 81 G HA3 -0.132 3.828 3.960 0.000 0.000 0.239 81 G C -0.803 174.113 174.900 0.025 0.000 1.275 81 G CA -1.154 43.970 45.100 0.041 0.000 1.181 81 G HN 0.397 nan 8.290 nan 0.000 0.595 82 N N 0.761 119.469 118.700 0.014 0.000 2.434 82 N HA 0.439 5.179 4.740 0.000 0.000 0.268 82 N C 0.350 175.842 175.510 -0.030 0.000 1.256 82 N CA 0.952 54.001 53.050 -0.002 0.000 0.914 82 N CB 1.738 40.226 38.487 0.002 0.000 1.088 82 N HN 1.056 nan 8.380 nan 0.000 0.478 83 A N 1.442 124.224 122.820 -0.063 0.000 2.401 83 A HA 0.705 5.025 4.320 0.000 0.000 0.310 83 A C -0.044 177.490 177.584 -0.084 0.000 1.075 83 A CA -0.743 51.249 52.037 -0.075 0.000 0.746 83 A CB 1.119 20.060 19.000 -0.099 0.000 1.277 83 A HN 0.856 nan 8.150 nan 0.000 0.425 84 C N -0.535 118.726 119.300 -0.066 0.000 3.213 84 C HA 0.922 5.382 4.460 0.000 0.000 0.319 84 C C -0.900 174.050 174.990 -0.068 0.000 1.386 84 C CA -0.760 58.215 59.018 -0.072 0.000 1.494 84 C CB 0.953 28.661 27.740 -0.054 0.000 1.905 84 C HN 0.786 nan 8.230 nan 0.000 0.456 85 V N 2.718 122.579 119.914 -0.089 0.000 2.447 85 V HA 0.402 4.522 4.120 0.000 0.000 0.292 85 V C -0.062 175.982 176.094 -0.085 0.000 1.021 85 V CA -0.177 62.074 62.300 -0.082 0.000 0.850 85 V CB 1.092 32.846 31.823 -0.115 0.000 1.005 85 V HN 0.876 nan 8.190 nan 0.000 0.426 86 L N 5.802 126.996 121.223 -0.049 0.000 2.482 86 L HA 0.604 4.944 4.340 0.000 0.000 0.273 86 L C -0.197 176.644 176.870 -0.048 0.000 1.228 86 L CA 0.314 55.129 54.840 -0.041 0.000 0.827 86 L CB -0.207 41.840 42.059 -0.020 0.000 1.099 86 L HN 0.601 nan 8.230 nan 0.000 0.494 87 L N -1.406 119.794 121.223 -0.038 0.000 2.582 87 L HA 0.479 4.819 4.340 0.000 0.000 0.257 87 L C -0.436 176.429 176.870 -0.008 0.000 0.974 87 L CA -0.908 53.914 54.840 -0.029 0.000 0.851 87 L CB 1.697 43.727 42.059 -0.048 0.000 1.424 87 L HN 0.643 nan 8.230 nan 0.000 0.412 88 N N 1.574 120.274 118.700 0.000 0.000 2.219 88 N HA -0.124 4.616 4.740 0.000 0.000 0.263 88 N C 0.628 176.146 175.510 0.013 0.000 1.269 88 N CA 0.837 53.891 53.050 0.007 0.000 0.831 88 N CB 0.541 39.035 38.487 0.011 0.000 1.059 88 N HN 0.957 nan 8.380 nan 0.000 0.475 89 N N 2.830 121.537 118.700 0.011 0.000 2.006 89 N HA -0.252 4.488 4.740 0.000 0.000 0.193 89 N C 0.720 176.242 175.510 0.020 0.000 1.090 89 N CA 1.444 54.502 53.050 0.014 0.000 0.883 89 N CB -0.071 38.422 38.487 0.010 0.000 1.063 89 N HN 0.711 nan 8.380 nan 0.000 0.430 90 N N -0.148 118.561 118.700 0.016 0.000 2.535 90 N HA -0.005 4.735 4.740 0.000 0.000 0.203 90 N C -0.341 175.181 175.510 0.020 0.000 1.301 90 N CA 0.378 53.438 53.050 0.017 0.000 0.859 90 N CB 0.487 38.981 38.487 0.012 0.000 1.055 90 N HN 0.140 nan 8.380 nan 0.000 0.457 91 S N -1.152 114.562 115.700 0.025 0.000 2.733 91 S HA 0.076 4.546 4.470 0.000 0.000 0.270 91 S C -0.309 174.315 174.600 0.041 0.000 1.062 91 S CA -0.487 57.729 58.200 0.027 0.000 1.256 91 S CB 1.173 64.385 63.200 0.019 0.000 1.187 91 S HN 0.213 nan 8.310 nan 0.000 0.666 92 E N 1.430 121.660 120.200 0.050 0.000 3.964 92 E HA -0.193 4.157 4.350 0.000 0.000 0.215 92 E C -0.582 176.052 176.600 0.056 0.000 1.473 92 E CA 0.886 57.332 56.400 0.077 0.000 2.344 92 E CB -0.997 28.784 29.700 0.135 0.000 2.114 92 E HN 0.311 nan 8.360 nan 0.000 0.475 93 Q N -1.189 118.656 119.800 0.075 0.000 3.230 93 Q HA -0.119 4.221 4.340 0.000 0.000 0.025 93 Q C -2.316 173.680 176.000 -0.007 0.000 1.707 93 Q CA 1.161 56.988 55.803 0.039 0.000 0.242 93 Q CB -1.408 27.355 28.738 0.042 0.000 0.584 93 Q HN 0.484 nan 8.270 nan 0.000 0.322 94 P HA -0.050 nan 4.420 nan 0.000 0.260 94 P C 0.765 178.051 177.300 -0.025 0.000 1.172 94 P CA 0.300 63.374 63.100 -0.045 0.000 0.760 94 P CB 0.296 31.962 31.700 -0.057 0.000 0.773 95 I N 2.964 123.522 120.570 -0.020 0.000 2.830 95 I HA 0.029 4.199 4.170 0.000 0.000 0.263 95 I C 1.155 177.267 176.117 -0.008 0.000 1.230 95 I CA 0.974 62.269 61.300 -0.010 0.000 1.480 95 I CB -0.256 37.741 38.000 -0.006 0.000 1.095 95 I HN 0.404 nan 8.210 nan 0.000 0.455 96 G N -1.281 107.511 108.800 -0.013 0.000 2.521 96 G HA2 0.381 4.341 3.960 0.000 0.000 0.323 96 G HA3 0.381 4.341 3.960 0.000 0.000 0.323 96 G C 0.716 175.597 174.900 -0.033 0.000 1.211 96 G CA 0.336 45.429 45.100 -0.011 0.000 0.979 96 G HN 0.254 nan 8.290 nan 0.000 0.490 97 T N -1.831 112.697 114.554 -0.042 0.000 2.898 97 T HA 0.086 4.436 4.350 0.000 0.000 0.241 97 T C 1.143 175.777 174.700 -0.110 0.000 1.024 97 T CA 0.376 62.440 62.100 -0.061 0.000 1.174 97 T CB -0.195 68.644 68.868 -0.048 0.000 0.873 97 T HN 0.694 nan 8.240 nan 0.000 0.422 98 R N 0.473 120.870 120.500 -0.173 0.000 2.486 98 R HA 0.700 5.040 4.340 0.000 0.000 0.286 98 R C -1.401 174.616 176.300 -0.472 0.000 0.999 98 R CA -0.846 55.067 56.100 -0.312 0.000 0.993 98 R CB 0.559 30.626 30.300 -0.388 0.000 1.084 98 R HN 0.177 nan 8.270 nan 0.000 0.487 99 I N 2.462 122.758 120.570 -0.457 0.000 2.474 99 I HA 0.373 4.543 4.170 0.000 0.000 0.294 99 I C -0.735 175.093 176.117 -0.481 0.000 1.005 99 I CA -0.674 60.394 61.300 -0.386 0.000 1.113 99 I CB 1.425 39.323 38.000 -0.171 0.000 1.289 99 I HN 0.540 nan 8.210 nan 0.000 0.436 100 F N 2.677 122.602 119.950 -0.042 0.000 2.457 100 F HA 0.800 5.327 4.527 -0.000 0.000 0.330 100 F C 1.040 176.811 175.800 -0.049 0.000 1.069 100 F CA -0.817 57.161 58.000 -0.037 0.000 1.009 100 F CB 0.606 39.587 39.000 -0.032 0.000 1.276 100 F HN 0.664 nan 8.300 nan 0.000 0.492 101 G N 1.342 110.240 108.800 0.164 0.000 2.870 101 G HA2 -0.105 3.855 3.960 0.000 0.000 0.685 101 G HA3 -0.105 3.855 3.960 0.000 0.000 0.685 101 G C -2.945 171.962 174.900 0.012 0.000 1.556 101 G CA -1.293 43.845 45.100 0.064 0.000 1.042 101 G HN 0.525 nan 8.290 nan 0.000 0.592 102 P HA 0.456 nan 4.420 nan 0.000 0.272 102 P C 0.803 178.070 177.300 -0.053 0.000 1.230 102 P CA 0.377 63.499 63.100 0.037 0.000 0.788 102 P CB 1.375 33.163 31.700 0.148 0.000 0.949 103 V N -0.757 119.157 119.914 -0.001 0.000 4.876 103 V HA 0.812 4.932 4.120 0.000 0.000 0.280 103 V C -0.177 175.979 176.094 0.102 0.000 1.427 103 V CA -0.393 61.884 62.300 -0.038 0.000 0.805 103 V CB 0.710 32.520 31.823 -0.021 0.000 1.337 103 V HN 0.679 nan 8.190 nan 0.000 0.439 104 T N -0.421 114.194 114.554 0.102 0.000 2.923 104 T HA 0.452 4.802 4.350 0.000 0.000 0.311 104 T C 0.604 175.367 174.700 0.105 0.000 1.183 104 T CA -0.322 61.876 62.100 0.163 0.000 1.020 104 T CB 1.941 70.942 68.868 0.221 0.000 1.165 104 T HN 0.983 nan 8.240 nan 0.000 0.482 105 R N 1.158 121.714 120.500 0.094 0.000 2.200 105 R HA -0.154 4.186 4.340 0.000 0.000 0.234 105 R C 0.745 177.090 176.300 0.075 0.000 1.127 105 R CA 1.499 57.642 56.100 0.071 0.000 0.989 105 R CB -0.684 29.649 30.300 0.056 0.000 0.869 105 R HN 0.629 nan 8.270 nan 0.000 0.459 106 E N 1.329 121.582 120.200 0.088 0.000 2.118 106 E HA -0.102 4.248 4.350 0.000 0.000 0.195 106 E C 1.887 178.556 176.600 0.115 0.000 0.992 106 E CA 1.160 57.615 56.400 0.092 0.000 0.804 106 E CB -0.306 29.455 29.700 0.102 0.000 0.741 106 E HN 0.260 nan 8.360 nan 0.000 0.458 107 L N 0.490 121.789 121.223 0.126 0.000 2.456 107 L HA -0.056 4.284 4.340 0.000 0.000 0.224 107 L C 1.834 178.810 176.870 0.177 0.000 1.148 107 L CA 0.942 55.890 54.840 0.180 0.000 0.825 107 L CB -0.583 41.537 42.059 0.102 0.000 0.937 107 L HN 0.095 nan 8.230 nan 0.000 0.450 108 R N 0.492 121.057 120.500 0.108 0.000 2.386 108 R HA 0.071 4.411 4.340 0.000 0.000 0.216 108 R C 0.823 177.158 176.300 0.058 0.000 1.119 108 R CA 0.323 56.471 56.100 0.080 0.000 1.158 108 R CB -0.715 29.617 30.300 0.054 0.000 1.057 108 R HN 0.366 nan 8.270 nan 0.000 0.489 109 S N 0.329 116.065 115.700 0.061 0.000 2.563 109 S HA -0.080 4.390 4.470 0.000 0.000 0.269 109 S C 0.165 174.737 174.600 -0.047 0.000 1.364 109 S CA -0.304 57.880 58.200 -0.025 0.000 1.010 109 S CB 0.646 63.767 63.200 -0.133 0.000 0.877 109 S HN 0.468 nan 8.310 nan 0.000 0.549 110 E N 1.806 121.961 120.200 -0.075 0.000 2.780 110 E HA 0.080 4.430 4.350 0.000 0.000 0.234 110 E C 0.927 177.476 176.600 -0.084 0.000 1.425 110 E CA 0.214 56.577 56.400 -0.062 0.000 1.481 110 E CB -0.347 29.319 29.700 -0.057 0.000 1.357 110 E HN 0.706 nan 8.360 nan 0.000 0.431 111 K N -1.682 118.664 120.400 -0.091 0.000 3.074 111 K HA -0.001 4.319 4.320 0.000 0.000 0.199 111 K C 1.063 177.709 176.600 0.076 0.000 2.101 111 K CA -0.139 56.102 56.287 -0.077 0.000 1.479 111 K CB -0.512 31.853 32.500 -0.225 0.000 2.392 111 K HN 0.145 nan 8.250 nan 0.000 0.591 112 F N 3.189 123.138 119.950 -0.002 0.000 2.738 112 F HA 0.077 4.604 4.527 0.000 0.000 0.301 112 F C 1.884 177.681 175.800 -0.006 0.000 1.269 112 F CA -0.238 57.760 58.000 -0.004 0.000 1.441 112 F CB -0.163 38.836 39.000 -0.002 0.000 1.101 112 F HN -0.043 nan 8.300 nan 0.000 0.545 113 M N 0.333 120.029 119.600 0.161 0.000 2.080 113 M HA -0.256 4.224 4.480 0.000 0.000 0.260 113 M C 2.301 178.640 176.300 0.064 0.000 1.068 113 M CA 1.628 56.981 55.300 0.088 0.000 1.109 113 M CB -1.140 31.491 32.600 0.052 0.000 1.342 113 M HN 0.157 nan 8.290 nan 0.000 0.405 114 K N 0.336 120.774 120.400 0.063 0.000 2.113 114 K HA -0.185 4.135 4.320 0.000 0.000 0.208 114 K C 1.965 178.567 176.600 0.003 0.000 1.047 114 K CA 1.347 57.651 56.287 0.028 0.000 0.928 114 K CB -0.211 32.307 32.500 0.029 0.000 0.716 114 K HN 0.328 nan 8.250 nan 0.000 0.446 115 I N 1.089 121.660 120.570 0.003 0.000 2.286 115 I HA -0.198 3.972 4.170 0.000 0.000 0.245 115 I C 2.064 178.163 176.117 -0.031 0.000 1.104 115 I CA 1.018 62.293 61.300 -0.041 0.000 1.397 115 I CB -0.035 37.909 38.000 -0.093 0.000 1.072 115 I HN 0.278 nan 8.210 nan 0.000 0.417 116 I N -0.720 119.852 120.570 0.003 0.000 2.546 116 I HA -0.132 4.038 4.170 0.000 0.000 0.255 116 I C 1.953 178.070 176.117 0.000 0.000 1.163 116 I CA 1.208 62.513 61.300 0.007 0.000 1.457 116 I CB -0.771 37.249 38.000 0.035 0.000 1.092 116 I HN 0.193 nan 8.210 nan 0.000 0.434 117 S N 1.080 116.780 115.700 0.001 0.000 3.054 117 S HA 0.290 4.760 4.470 0.000 0.000 0.243 117 S C 0.049 174.636 174.600 -0.022 0.000 1.013 117 S CA -0.150 58.047 58.200 -0.005 0.000 1.119 117 S CB -1.183 62.017 63.200 -0.001 0.000 0.838 117 S HN 0.354 nan 8.310 nan 0.000 0.505 118 L N 0.293 121.496 121.223 -0.032 0.000 2.386 118 L HA 0.676 5.016 4.340 0.000 0.000 0.271 118 L C 1.195 178.038 176.870 -0.044 0.000 0.993 118 L CA -0.119 54.689 54.840 -0.053 0.000 0.819 118 L CB 1.171 43.177 42.059 -0.088 0.000 1.294 118 L HN 0.151 nan 8.230 nan 0.000 0.414 119 A N 3.426 126.219 122.820 -0.045 0.000 1.886 119 A HA -0.284 4.036 4.320 0.000 0.000 0.240 119 A C -0.455 177.120 177.584 -0.015 0.000 1.875 119 A CA 2.599 54.618 52.037 -0.029 0.000 0.760 119 A CB -2.430 16.549 19.000 -0.035 0.000 0.849 119 A HN 0.816 nan 8.150 nan 0.000 0.505 120 P HA -0.205 nan 4.420 nan 0.000 0.257 120 P C 0.713 178.027 177.300 0.023 0.000 0.804 120 P CA 1.990 65.092 63.100 0.003 0.000 1.101 120 P CB -0.064 31.629 31.700 -0.011 0.000 0.807 121 E N -4.216 116.003 120.200 0.032 0.000 2.357 121 E HA 0.356 4.706 4.350 0.000 0.000 0.264 121 E C -0.955 175.681 176.600 0.060 0.000 1.164 121 E CA -0.764 55.666 56.400 0.049 0.000 0.893 121 E CB 1.203 30.946 29.700 0.071 0.000 1.619 121 E HN -0.036 nan 8.360 nan 0.000 0.464 122 V N 0.000 119.955 119.914 0.068 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.344 62.300 0.073 0.000 1.235 122 V CB 0.000 31.893 31.823 0.116 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556