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 3oi1_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.411 176.300 0.184 0.000 1.140 1 M CA 0.000 55.409 55.300 0.182 0.000 0.988 1 M CB 0.000 32.763 32.600 0.272 0.000 1.302 2 I N 3.799 124.443 120.570 0.123 0.000 2.529 2 I HA 0.440 4.610 4.170 0.000 0.000 0.284 2 I C 0.275 176.419 176.117 0.044 0.000 1.082 2 I CA 0.538 61.880 61.300 0.070 0.000 1.406 2 I CB 1.203 39.228 38.000 0.042 0.000 1.405 2 I HN 0.872 nan 8.210 nan 0.000 0.548 3 Q N 8.469 128.261 119.800 -0.013 0.000 2.511 3 Q HA 0.541 4.881 4.340 0.000 0.000 0.289 3 Q C -3.026 172.942 176.000 -0.052 0.000 1.021 3 Q CA -1.881 53.875 55.803 -0.078 0.000 0.785 3 Q CB 2.653 31.248 28.738 -0.239 0.000 1.472 3 Q HN 0.241 nan 8.270 nan 0.000 0.411 4 P HA -0.136 nan 4.420 nan 0.000 0.257 4 P C -0.343 176.946 177.300 -0.018 0.000 1.162 4 P CA 1.049 64.128 63.100 -0.034 0.000 0.762 4 P CB 0.556 32.232 31.700 -0.040 0.000 0.753 5 Q N -1.154 118.653 119.800 0.012 0.000 6.516 5 Q HA -0.092 4.248 4.340 0.000 0.000 0.310 5 Q C 0.180 176.252 176.000 0.121 0.000 0.961 5 Q CA 1.158 56.996 55.803 0.058 0.000 0.731 5 Q CB -2.501 26.257 28.738 0.034 0.000 0.457 5 Q HN 0.480 nan 8.270 nan 0.000 0.997 6 T N 1.886 116.486 114.554 0.078 0.000 2.937 6 T HA 0.208 4.558 4.350 0.000 0.000 0.316 6 T C -0.109 174.702 174.700 0.184 0.000 1.079 6 T CA 0.405 62.574 62.100 0.115 0.000 1.131 6 T CB 0.125 69.026 68.868 0.056 0.000 1.000 6 T HN 0.013 nan 8.240 nan 0.000 0.549 7 Y N 2.322 122.617 120.300 -0.009 0.000 2.330 7 Y HA 0.435 4.985 4.550 0.000 0.000 0.336 7 Y C -0.159 175.736 175.900 -0.009 0.000 1.036 7 Y CA -1.295 56.799 58.100 -0.009 0.000 1.125 7 Y CB 0.992 39.447 38.460 -0.008 0.000 1.194 7 Y HN 0.285 nan 8.280 nan 0.000 0.469 8 L N 3.751 124.983 121.223 0.016 0.000 2.313 8 L HA 0.289 4.629 4.340 0.000 0.000 0.283 8 L C -0.123 176.749 176.870 0.002 0.000 1.013 8 L CA -1.067 53.775 54.840 0.004 0.000 0.816 8 L CB 1.421 43.456 42.059 -0.039 0.000 1.236 8 L HN 0.614 nan 8.230 nan 0.000 0.419 9 E N 2.288 122.500 120.200 0.021 0.000 2.415 9 E HA 0.073 4.423 4.350 0.000 0.000 0.260 9 E C -0.481 176.113 176.600 -0.009 0.000 1.016 9 E CA 0.134 56.541 56.400 0.011 0.000 0.924 9 E CB 0.867 30.574 29.700 0.013 0.000 0.961 9 E HN 0.325 nan 8.360 nan 0.000 0.459 10 V N 3.922 123.831 119.914 -0.009 0.000 2.408 10 V HA 0.569 4.689 4.120 0.000 0.000 0.267 10 V C 0.023 176.140 176.094 0.039 0.000 1.047 10 V CA 0.107 62.406 62.300 -0.002 0.000 0.937 10 V CB 0.710 32.529 31.823 -0.006 0.000 0.999 10 V HN 0.737 nan 8.190 nan 0.000 0.472 11 A N 5.517 128.367 122.820 0.050 0.000 3.215 11 A HA 0.676 4.996 4.320 0.000 0.000 0.269 11 A C -0.141 177.572 177.584 0.216 0.000 1.517 11 A CA -0.021 52.100 52.037 0.141 0.000 1.221 11 A CB -0.822 18.221 19.000 0.070 0.000 1.160 11 A HN 1.152 nan 8.150 nan 0.000 0.620 12 D N -1.530 119.050 120.400 0.300 0.000 2.692 12 D HA 0.138 4.778 4.640 0.000 0.000 0.303 12 D C -0.296 176.259 176.300 0.423 0.000 1.278 12 D CA -0.545 53.599 54.000 0.240 0.000 0.852 12 D CB 0.020 40.846 40.800 0.044 0.000 1.375 12 D HN 0.004 nan 8.370 nan 0.000 0.453 13 N N -1.190 117.683 118.700 0.288 0.000 2.327 13 N HA 0.061 4.801 4.740 0.000 0.000 0.231 13 N C 0.412 175.991 175.510 0.116 0.000 1.130 13 N CA -0.170 53.042 53.050 0.270 0.000 0.845 13 N CB -0.106 38.526 38.487 0.242 0.000 1.073 13 N HN 0.374 nan 8.380 nan 0.000 0.496 14 T N -0.178 114.427 114.554 0.085 0.000 2.760 14 T HA -0.064 4.286 4.350 0.000 0.000 0.269 14 T C 1.484 176.207 174.700 0.038 0.000 1.047 14 T CA 2.257 64.384 62.100 0.046 0.000 1.139 14 T CB -0.432 68.455 68.868 0.032 0.000 0.855 14 T HN 0.682 nan 8.240 nan 0.000 0.471 15 G N 0.522 109.350 108.800 0.046 0.000 2.313 15 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 15 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 15 G C 0.321 175.229 174.900 0.013 0.000 1.023 15 G CA -0.042 45.074 45.100 0.027 0.000 0.626 15 G HN 0.943 nan 8.290 nan 0.000 0.503 16 A N 0.715 123.541 122.820 0.010 0.000 2.454 16 A HA 0.691 5.011 4.320 0.000 0.000 0.260 16 A C 1.426 179.008 177.584 -0.003 0.000 1.106 16 A CA 0.729 52.764 52.037 -0.003 0.000 0.780 16 A CB 0.465 19.457 19.000 -0.013 0.000 1.044 16 A HN 0.260 nan 8.150 nan 0.000 0.498 17 R N 1.153 121.648 120.500 -0.009 0.000 2.075 17 R HA 0.163 4.503 4.340 0.000 0.000 0.220 17 R C 0.126 176.422 176.300 -0.007 0.000 1.118 17 R CA 1.318 57.411 56.100 -0.011 0.000 0.986 17 R CB -0.268 30.026 30.300 -0.010 0.000 0.884 17 R HN 0.775 nan 8.270 nan 0.000 0.439 18 K N -0.110 120.285 120.400 -0.010 0.000 2.435 18 K HA 0.516 4.836 4.320 0.000 0.000 0.251 18 K C -0.762 175.765 176.600 -0.121 0.000 0.954 18 K CA -0.646 55.627 56.287 -0.023 0.000 0.820 18 K CB 2.546 35.088 32.500 0.070 0.000 1.292 18 K HN -0.044 nan 8.250 nan 0.000 0.436 19 I N -2.216 118.229 120.570 -0.207 0.000 3.095 19 I HA 0.529 4.699 4.170 0.000 0.000 0.310 19 I C -1.071 174.748 176.117 -0.497 0.000 1.196 19 I CA -1.014 60.104 61.300 -0.304 0.000 0.985 19 I CB 2.165 40.066 38.000 -0.166 0.000 1.250 19 I HN 0.403 nan 8.210 nan 0.000 0.446 20 M N 4.165 123.484 119.600 -0.469 0.000 2.018 20 M HA 0.309 4.789 4.480 0.000 0.000 0.311 20 M C -0.748 175.444 176.300 -0.180 0.000 0.928 20 M CA -0.571 54.464 55.300 -0.441 0.000 0.911 20 M CB 1.092 33.416 32.600 -0.462 0.000 1.447 20 M HN 1.055 nan 8.290 nan 0.000 0.407 21 C N 5.647 124.879 119.300 -0.112 0.000 2.155 21 C HA -0.067 4.393 4.460 0.000 0.000 0.396 21 C C 1.653 176.616 174.990 -0.045 0.000 1.545 21 C CA -0.079 58.903 59.018 -0.060 0.000 1.442 21 C CB -0.735 26.985 27.740 -0.033 0.000 2.553 21 C HN 0.844 nan 8.230 nan 0.000 0.598 22 I N 3.808 124.355 120.570 -0.040 0.000 2.731 22 I HA 0.243 4.413 4.170 0.000 0.000 0.260 22 I C 1.150 177.255 176.117 -0.019 0.000 1.138 22 I CA 1.121 62.404 61.300 -0.028 0.000 1.461 22 I CB -0.645 37.339 38.000 -0.027 0.000 1.128 22 I HN 0.729 nan 8.210 nan 0.000 0.438 23 R N -0.632 119.858 120.500 -0.017 0.000 2.663 23 R HA 0.404 4.744 4.340 0.000 0.000 0.267 23 R C -1.746 174.552 176.300 -0.003 0.000 1.038 23 R CA -0.574 55.520 56.100 -0.009 0.000 0.886 23 R CB 1.508 31.805 30.300 -0.005 0.000 1.249 23 R HN -0.229 nan 8.270 nan 0.000 0.463 24 V N 5.470 125.386 119.914 0.004 0.000 2.350 24 V HA 0.505 4.625 4.120 0.000 0.000 0.276 24 V C -0.711 175.397 176.094 0.023 0.000 1.028 24 V CA -0.634 61.676 62.300 0.017 0.000 0.860 24 V CB 0.970 32.810 31.823 0.028 0.000 0.990 24 V HN 0.718 nan 8.190 nan 0.000 0.453 25 L N 7.998 129.237 121.223 0.026 0.000 2.401 25 L HA 0.412 4.752 4.340 0.000 0.000 0.283 25 L C 0.495 177.388 176.870 0.038 0.000 1.151 25 L CA 0.367 55.225 54.840 0.030 0.000 0.942 25 L CB 0.004 42.082 42.059 0.031 0.000 1.283 25 L HN 0.802 nan 8.230 nan 0.000 0.442 26 K N 0.926 121.347 120.400 0.035 0.000 2.367 26 K HA 0.450 4.770 4.320 0.000 0.000 0.314 26 K C 0.775 177.393 176.600 0.029 0.000 0.977 26 K CA -0.199 56.110 56.287 0.036 0.000 0.829 26 K CB -0.134 32.391 32.500 0.043 0.000 3.516 26 K HN 0.420 nan 8.250 nan 0.000 1.221 27 G N 0.221 109.039 108.800 0.030 0.000 2.466 27 G HA2 -0.068 3.892 3.960 0.000 0.000 0.279 27 G HA3 -0.068 3.892 3.960 0.000 0.000 0.279 27 G C 0.913 175.825 174.900 0.021 0.000 1.410 27 G CA 0.609 45.723 45.100 0.025 0.000 1.065 27 G HN 0.427 nan 8.290 nan 0.000 0.547 28 S N -0.240 115.471 115.700 0.018 0.000 2.383 28 S HA -0.179 4.291 4.470 0.000 0.000 0.229 28 S C 1.394 176.004 174.600 0.017 0.000 1.030 28 S CA 2.049 60.258 58.200 0.016 0.000 1.002 28 S CB -0.325 62.883 63.200 0.014 0.000 0.829 28 S HN 0.841 nan 8.310 nan 0.000 0.467 29 N N 0.189 118.903 118.700 0.022 0.000 2.381 29 N HA 0.402 5.142 4.740 0.000 0.000 0.257 29 N C -0.253 175.279 175.510 0.038 0.000 1.409 29 N CA 0.168 53.232 53.050 0.025 0.000 0.836 29 N CB -0.215 38.286 38.487 0.023 0.000 1.384 29 N HN 0.425 nan 8.380 nan 0.000 0.490 30 A N 0.822 123.668 122.820 0.044 0.000 2.609 30 A HA 0.028 4.348 4.320 0.000 0.000 0.232 30 A C 1.161 178.796 177.584 0.086 0.000 1.041 30 A CA 0.425 52.502 52.037 0.066 0.000 0.753 30 A CB 0.374 19.411 19.000 0.061 0.000 0.966 30 A HN 0.442 nan 8.150 nan 0.000 0.510 31 K N 0.176 120.673 120.400 0.161 0.000 2.190 31 K HA 0.151 4.471 4.320 0.000 0.000 0.202 31 K C -0.722 176.027 176.600 0.249 0.000 1.045 31 K CA 0.806 57.222 56.287 0.216 0.000 0.976 31 K CB 0.136 32.867 32.500 0.385 0.000 0.849 31 K HN 0.765 nan 8.250 nan 0.000 0.468 32 Y N -0.734 119.573 120.300 0.013 0.000 2.545 32 Y HA 0.604 5.154 4.550 0.000 0.000 0.348 32 Y C -0.587 175.320 175.900 0.012 0.000 1.002 32 Y CA -2.575 55.533 58.100 0.013 0.000 1.039 32 Y CB 1.231 39.699 38.460 0.014 0.000 1.271 32 Y HN -0.139 nan 8.280 nan 0.000 0.467 33 A N 0.991 123.916 122.820 0.174 0.000 2.317 33 A HA 0.764 5.084 4.320 0.000 0.000 0.327 33 A C -0.034 177.599 177.584 0.082 0.000 1.178 33 A CA -0.426 51.669 52.037 0.097 0.000 0.817 33 A CB 1.334 20.367 19.000 0.055 0.000 1.189 33 A HN 0.755 nan 8.150 nan 0.000 0.489 34 T N -0.038 114.547 114.554 0.053 0.000 2.807 34 T HA 0.517 4.867 4.350 0.000 0.000 0.277 34 T C -0.294 174.410 174.700 0.007 0.000 1.006 34 T CA 0.011 62.133 62.100 0.036 0.000 1.006 34 T CB 0.826 69.715 68.868 0.035 0.000 1.274 34 T HN 1.321 nan 8.240 nan 0.000 0.569 35 V N 1.490 121.406 119.914 0.002 0.000 2.506 35 V HA 0.456 4.576 4.120 0.000 0.000 0.296 35 V C 1.524 177.595 176.094 -0.037 0.000 1.004 35 V CA 0.570 62.849 62.300 -0.035 0.000 1.150 35 V CB -0.556 31.261 31.823 -0.010 0.000 0.911 35 V HN 1.366 nan 8.190 nan 0.000 0.476 36 G N 2.586 111.324 108.800 -0.104 0.000 2.201 36 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 36 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 36 G C -0.171 174.731 174.900 0.004 0.000 0.994 36 G CA 0.011 45.062 45.100 -0.082 0.000 0.644 36 G HN 0.738 nan 8.290 nan 0.000 0.508 37 D N 0.403 120.797 120.400 -0.010 0.000 2.283 37 D HA 0.544 5.184 4.640 0.000 0.000 0.248 37 D C 0.612 176.923 176.300 0.019 0.000 1.072 37 D CA -0.128 53.894 54.000 0.038 0.000 0.929 37 D CB 2.053 42.875 40.800 0.037 0.000 1.182 37 D HN 0.159 nan 8.370 nan 0.000 0.433 38 V N 2.072 122.026 119.914 0.066 0.000 2.539 38 V HA 0.470 4.590 4.120 0.000 0.000 0.292 38 V C 0.536 176.647 176.094 0.029 0.000 1.045 38 V CA -0.688 61.647 62.300 0.058 0.000 0.945 38 V CB 1.227 33.110 31.823 0.100 0.000 0.993 38 V HN 0.415 nan 8.190 nan 0.000 0.464 39 I N 1.699 122.275 120.570 0.010 0.000 2.934 39 I HA 0.817 4.987 4.170 0.000 0.000 0.306 39 I C -0.751 175.364 176.117 -0.003 0.000 1.110 39 I CA -0.928 60.373 61.300 0.001 0.000 1.019 39 I CB 2.333 40.327 38.000 -0.011 0.000 1.227 39 I HN 0.299 nan 8.210 nan 0.000 0.434 40 V N 3.090 123.000 119.914 -0.007 0.000 2.997 40 V HA 0.919 5.039 4.120 0.000 0.000 0.311 40 V C 0.325 176.402 176.094 -0.027 0.000 1.066 40 V CA -0.115 62.177 62.300 -0.012 0.000 1.039 40 V CB 1.259 33.077 31.823 -0.009 0.000 1.081 40 V HN 1.066 nan 8.190 nan 0.000 0.467 41 A N 1.583 124.381 122.820 -0.036 0.000 2.562 41 A HA 0.587 4.907 4.320 0.000 0.000 0.305 41 A C -0.353 177.193 177.584 -0.064 0.000 1.059 41 A CA -0.021 51.981 52.037 -0.059 0.000 0.835 41 A CB 1.083 20.039 19.000 -0.074 0.000 1.299 41 A HN 1.214 nan 8.150 nan 0.000 0.392 42 S N 1.176 116.831 115.700 -0.075 0.000 2.585 42 S HA 0.502 4.972 4.470 0.000 0.000 0.273 42 S C 0.075 174.616 174.600 -0.098 0.000 1.339 42 S CA -0.208 57.950 58.200 -0.070 0.000 1.028 42 S CB 0.907 64.071 63.200 -0.061 0.000 0.906 42 S HN 1.468 nan 8.310 nan 0.000 0.528 43 V N 4.746 124.616 119.914 -0.073 0.000 2.368 43 V HA 0.270 4.390 4.120 0.000 0.000 0.266 43 V C 0.936 176.985 176.094 -0.076 0.000 1.045 43 V CA -0.425 61.829 62.300 -0.076 0.000 0.899 43 V CB 0.966 32.762 31.823 -0.045 0.000 1.006 43 V HN 0.885 nan 8.190 nan 0.000 0.470 44 K N 3.323 123.653 120.400 -0.116 0.000 2.202 44 K HA 0.146 4.466 4.320 0.000 0.000 0.201 44 K C 0.670 177.268 176.600 -0.002 0.000 1.051 44 K CA 0.700 56.942 56.287 -0.075 0.000 0.977 44 K CB 0.434 32.829 32.500 -0.174 0.000 0.792 44 K HN 0.925 nan 8.250 nan 0.000 0.469 45 E N -0.968 119.228 120.200 -0.006 0.000 2.356 45 E HA 0.689 5.039 4.350 0.000 0.000 0.275 45 E C -1.549 175.050 176.600 -0.002 0.000 0.904 45 E CA -1.091 55.316 56.400 0.012 0.000 0.757 45 E CB 2.290 32.013 29.700 0.039 0.000 1.232 45 E HN -0.061 nan 8.360 nan 0.000 0.442 46 A N 2.385 125.205 122.820 -0.000 0.000 2.574 46 A HA 0.540 4.860 4.320 0.000 0.000 0.297 46 A C -1.156 176.428 177.584 -0.001 0.000 1.062 46 A CA -0.799 51.236 52.037 -0.003 0.000 0.686 46 A CB 0.993 19.990 19.000 -0.005 0.000 1.285 46 A HN 0.526 nan 8.150 nan 0.000 0.403 47 I N 2.251 122.820 120.570 -0.003 0.000 2.813 47 I HA 0.174 4.344 4.170 0.000 0.000 0.287 47 I C -1.072 175.046 176.117 0.001 0.000 1.196 47 I CA -0.849 60.450 61.300 -0.003 0.000 1.421 47 I CB 0.082 38.080 38.000 -0.004 0.000 1.365 47 I HN 0.584 nan 8.210 nan 0.000 0.591 48 P HA -0.208 nan 4.420 nan 0.000 0.207 48 P C 0.925 178.227 177.300 0.004 0.000 0.954 48 P CA 1.498 64.599 63.100 0.002 0.000 0.990 48 P CB 0.050 31.751 31.700 0.002 0.000 0.721 49 R N -0.052 120.451 120.500 0.005 0.000 2.357 49 R HA 0.109 4.449 4.340 0.000 0.000 0.202 49 R C 1.303 177.608 176.300 0.008 0.000 1.047 49 R CA 0.396 56.499 56.100 0.007 0.000 1.034 49 R CB -1.836 28.469 30.300 0.008 0.000 0.875 49 R HN 0.280 nan 8.270 nan 0.000 0.473 50 G N 0.318 109.123 108.800 0.009 0.000 2.760 50 G HA2 0.103 4.063 3.960 0.000 0.000 0.236 50 G HA3 0.103 4.063 3.960 0.000 0.000 0.236 50 G C 0.826 175.732 174.900 0.010 0.000 1.243 50 G CA 0.207 45.314 45.100 0.012 0.000 0.850 50 G HN 0.288 nan 8.290 nan 0.000 0.595 51 A N -0.200 122.627 122.820 0.012 0.000 2.255 51 A HA 0.447 4.767 4.320 0.000 0.000 0.206 51 A C 0.504 178.091 177.584 0.006 0.000 1.193 51 A CA 0.489 52.532 52.037 0.009 0.000 0.794 51 A CB -0.096 18.910 19.000 0.010 0.000 0.794 51 A HN 0.783 nan 8.150 nan 0.000 0.481 52 V N 0.214 120.131 119.914 0.005 0.000 2.852 52 V HA 0.274 4.394 4.120 0.000 0.000 0.300 52 V C -1.035 175.058 176.094 -0.001 0.000 1.205 52 V CA -0.996 61.304 62.300 0.001 0.000 0.940 52 V CB 2.341 34.164 31.823 0.001 0.000 1.047 52 V HN 0.412 nan 8.190 nan 0.000 0.429 53 K N 2.475 122.873 120.400 -0.004 0.000 2.340 53 K HA 0.599 4.919 4.320 0.000 0.000 0.244 53 K C -0.649 175.946 176.600 -0.009 0.000 0.973 53 K CA -0.952 55.332 56.287 -0.005 0.000 0.828 53 K CB 2.566 35.065 32.500 -0.003 0.000 1.226 53 K HN 0.668 nan 8.250 nan 0.000 0.437 54 E N 0.477 120.672 120.200 -0.007 0.000 2.585 54 E HA -0.012 4.338 4.350 0.000 0.000 0.252 54 E C 0.701 177.296 176.600 -0.010 0.000 0.981 54 E CA 1.007 57.402 56.400 -0.010 0.000 0.943 54 E CB 0.150 29.849 29.700 -0.002 0.000 0.923 54 E HN 0.915 nan 8.360 nan 0.000 0.486 55 G N 3.788 112.579 108.800 -0.016 0.000 2.799 55 G HA2 -0.223 3.737 3.960 0.000 0.000 0.200 55 G HA3 -0.223 3.737 3.960 0.000 0.000 0.200 55 G C -0.405 174.485 174.900 -0.017 0.000 1.206 55 G CA -0.393 44.699 45.100 -0.013 0.000 0.827 55 G HN 0.586 nan 8.290 nan 0.000 0.511 56 D N 1.636 122.026 120.400 -0.016 0.000 2.662 56 D HA 0.317 4.957 4.640 0.000 0.000 0.233 56 D C 0.615 176.902 176.300 -0.021 0.000 1.129 56 D CA 0.419 54.410 54.000 -0.015 0.000 0.851 56 D CB 1.197 41.989 40.800 -0.013 0.000 1.152 56 D HN 0.338 nan 8.370 nan 0.000 0.507 57 V N 3.595 123.499 119.914 -0.018 0.000 2.432 57 V HA 0.313 4.433 4.120 0.000 0.000 0.271 57 V C 0.553 176.637 176.094 -0.017 0.000 1.046 57 V CA -0.335 61.953 62.300 -0.020 0.000 0.945 57 V CB 1.010 32.824 31.823 -0.015 0.000 0.992 57 V HN 0.439 nan 8.190 nan 0.000 0.471 58 V N 3.355 123.256 119.914 -0.021 0.000 3.078 58 V HA 0.709 4.829 4.120 0.000 0.000 0.311 58 V C -0.602 175.484 176.094 -0.013 0.000 1.138 58 V CA -1.171 61.120 62.300 -0.015 0.000 1.007 58 V CB 2.253 34.066 31.823 -0.017 0.000 1.045 58 V HN 0.697 nan 8.190 nan 0.000 0.432 59 K N 1.468 121.866 120.400 -0.003 0.000 2.090 59 K HA 0.933 5.253 4.320 0.000 0.000 0.249 59 K C -0.361 176.239 176.600 -0.000 0.000 0.995 59 K CA 0.109 56.398 56.287 0.004 0.000 0.914 59 K CB 1.744 34.256 32.500 0.019 0.000 1.057 59 K HN 1.409 nan 8.250 nan 0.000 0.462 60 A N 0.515 123.334 122.820 -0.003 0.000 2.569 60 A HA 0.395 4.715 4.320 0.000 0.000 0.292 60 A C -1.950 175.608 177.584 -0.044 0.000 1.032 60 A CA -0.682 51.343 52.037 -0.020 0.000 0.669 60 A CB 1.302 20.281 19.000 -0.035 0.000 1.290 60 A HN 0.409 nan 8.150 nan 0.000 0.422 61 V N 2.073 121.927 119.914 -0.100 0.000 2.409 61 V HA 0.562 4.682 4.120 0.000 0.000 0.291 61 V C -0.124 175.843 176.094 -0.211 0.000 1.020 61 V CA -0.493 61.690 62.300 -0.195 0.000 0.848 61 V CB 1.350 32.906 31.823 -0.446 0.000 0.990 61 V HN 1.074 nan 8.190 nan 0.000 0.430 62 V N 7.308 127.125 119.914 -0.162 0.000 2.644 62 V HA 0.014 4.134 4.120 0.000 0.000 0.305 62 V C 1.164 177.139 176.094 -0.198 0.000 1.053 62 V CA 1.523 63.739 62.300 -0.140 0.000 1.186 62 V CB 1.241 33.013 31.823 -0.086 0.000 0.895 62 V HN 0.996 nan 8.190 nan 0.000 0.490 63 V N 4.434 124.227 119.914 -0.202 0.000 3.480 63 V HA 0.469 4.589 4.120 0.000 0.000 0.263 63 V C 0.675 176.564 176.094 -0.342 0.000 1.442 63 V CA 0.171 62.324 62.300 -0.246 0.000 1.053 63 V CB 0.372 32.055 31.823 -0.233 0.000 0.846 63 V HN 0.770 nan 8.190 nan 0.000 0.440 64 R N 0.785 121.067 120.500 -0.363 0.000 2.673 64 R HA 0.667 5.007 4.340 0.000 0.000 0.281 64 R C -1.067 175.111 176.300 -0.205 0.000 0.991 64 R CA 0.331 56.072 56.100 -0.599 0.000 0.896 64 R CB 2.110 31.911 30.300 -0.832 0.000 1.201 64 R HN 0.442 nan 8.270 nan 0.000 0.457 65 T N -0.570 113.991 114.554 0.011 0.000 2.893 65 T HA 0.228 4.578 4.350 0.000 0.000 0.293 65 T C 0.401 175.214 174.700 0.187 0.000 1.027 65 T CA -0.811 61.346 62.100 0.095 0.000 0.988 65 T CB 1.939 70.857 68.868 0.082 0.000 1.043 65 T HN 0.550 nan 8.240 nan 0.000 0.461 66 K N 2.360 122.836 120.400 0.126 0.000 2.288 66 K HA 0.157 4.477 4.320 0.000 0.000 0.201 66 K C 0.718 177.373 176.600 0.093 0.000 1.048 66 K CA 0.841 57.198 56.287 0.117 0.000 0.956 66 K CB -0.035 32.515 32.500 0.083 0.000 0.746 66 K HN 0.613 nan 8.250 nan 0.000 0.461 67 K N 2.205 122.658 120.400 0.088 0.000 2.227 67 K HA 0.016 4.336 4.320 0.000 0.000 0.280 67 K C -0.644 175.994 176.600 0.063 0.000 1.041 67 K CA -0.627 55.699 56.287 0.064 0.000 0.905 67 K CB 0.570 33.104 32.500 0.057 0.000 1.068 67 K HN 0.156 nan 8.250 nan 0.000 0.470 68 E N 3.992 124.214 120.200 0.036 0.000 2.696 68 E HA -0.170 4.180 4.350 0.000 0.000 0.270 68 E C -0.783 175.834 176.600 0.028 0.000 0.958 68 E CA 0.721 57.132 56.400 0.018 0.000 0.964 68 E CB 0.239 29.937 29.700 -0.004 0.000 0.948 68 E HN 0.427 nan 8.360 nan 0.000 0.472 69 I N 2.415 123.003 120.570 0.031 0.000 2.378 69 I HA 0.209 4.379 4.170 0.000 0.000 0.291 69 I C 0.425 176.550 176.117 0.014 0.000 0.992 69 I CA -0.627 60.693 61.300 0.033 0.000 1.154 69 I CB 1.558 39.596 38.000 0.062 0.000 1.315 69 I HN 0.326 nan 8.210 nan 0.000 0.448 70 K N 6.153 126.557 120.400 0.007 0.000 2.249 70 K HA 0.485 4.805 4.320 0.000 0.000 0.280 70 K C -0.467 176.137 176.600 0.007 0.000 1.033 70 K CA -0.643 55.645 56.287 0.001 0.000 0.946 70 K CB 0.857 33.355 32.500 -0.004 0.000 1.005 70 K HN 0.415 nan 8.250 nan 0.000 0.469 71 R N 2.944 123.446 120.500 0.004 0.000 2.589 71 R HA 0.193 4.533 4.340 0.000 0.000 0.293 71 R C -1.893 174.409 176.300 0.005 0.000 0.963 71 R CA -2.034 54.071 56.100 0.008 0.000 0.905 71 R CB 1.212 31.517 30.300 0.008 0.000 1.144 71 R HN 0.438 nan 8.270 nan 0.000 0.459 72 P HA -0.173 nan 4.420 nan 0.000 0.222 72 P C 0.315 177.617 177.300 0.003 0.000 1.142 72 P CA 1.282 64.385 63.100 0.004 0.000 0.788 72 P CB 0.158 31.862 31.700 0.007 0.000 0.767 73 D N -1.596 118.806 120.400 0.003 0.000 2.349 73 D HA 0.094 4.734 4.640 0.000 0.000 0.224 73 D C 1.488 177.787 176.300 -0.002 0.000 1.029 73 D CA 0.592 54.593 54.000 0.001 0.000 0.879 73 D CB -0.895 39.906 40.800 0.002 0.000 0.906 73 D HN 0.254 nan 8.370 nan 0.000 0.528 74 G N -0.402 108.397 108.800 -0.002 0.000 2.175 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 74 G C 0.352 175.248 174.900 -0.008 0.000 0.982 74 G CA 0.386 45.483 45.100 -0.005 0.000 0.641 74 G HN 0.753 nan 8.290 nan 0.000 0.527 75 S N -0.041 115.654 115.700 -0.008 0.000 2.632 75 S HA 0.884 5.354 4.470 0.000 0.000 0.271 75 S C 0.241 174.833 174.600 -0.014 0.000 1.260 75 S CA 0.939 59.131 58.200 -0.013 0.000 1.010 75 S CB 1.703 64.895 63.200 -0.013 0.000 0.965 75 S HN 1.972 nan 8.310 nan 0.000 0.534 76 A N 2.768 125.573 122.820 -0.024 0.000 2.498 76 A HA 0.799 5.120 4.320 0.000 0.000 0.298 76 A C -1.134 176.417 177.584 -0.054 0.000 1.075 76 A CA -0.775 51.246 52.037 -0.027 0.000 0.714 76 A CB 1.113 20.099 19.000 -0.023 0.000 1.299 76 A HN 0.939 nan 8.150 nan 0.000 0.407 77 I N 0.618 121.148 120.570 -0.066 0.000 2.689 77 I HA 0.766 4.936 4.170 0.000 0.000 0.299 77 I C -0.419 175.598 176.117 -0.166 0.000 1.059 77 I CA -0.891 60.315 61.300 -0.156 0.000 1.055 77 I CB 1.809 39.697 38.000 -0.186 0.000 1.243 77 I HN 0.926 nan 8.210 nan 0.000 0.425 78 R N 5.034 125.359 120.500 -0.292 0.000 2.668 78 R HA 0.545 4.885 4.340 0.000 0.000 0.272 78 R C -2.184 173.902 176.300 -0.357 0.000 1.019 78 R CA -0.461 55.532 56.100 -0.179 0.000 0.894 78 R CB 1.596 31.861 30.300 -0.060 0.000 1.228 78 R HN 0.405 nan 8.270 nan 0.000 0.460 79 F N 0.444 120.398 119.950 0.007 0.000 2.585 79 F HA 0.354 4.881 4.527 0.000 0.000 0.350 79 F C 0.921 176.727 175.800 0.010 0.000 1.074 79 F CA -0.649 57.356 58.000 0.008 0.000 1.032 79 F CB 1.408 40.413 39.000 0.009 0.000 1.330 79 F HN 0.623 nan 8.300 nan 0.000 0.495 80 D N -0.827 119.716 120.400 0.238 0.000 2.354 80 D HA 0.074 4.714 4.640 0.000 0.000 0.209 80 D C -0.711 175.652 176.300 0.106 0.000 1.015 80 D CA 0.784 54.859 54.000 0.125 0.000 0.867 80 D CB 0.045 40.902 40.800 0.094 0.000 0.933 80 D HN 0.501 nan 8.370 nan 0.000 0.520 81 D N -1.677 118.796 120.400 0.122 0.000 2.643 81 D HA 0.172 4.812 4.640 0.000 0.000 0.283 81 D C -1.074 175.260 176.300 0.057 0.000 1.242 81 D CA -0.839 53.205 54.000 0.073 0.000 0.863 81 D CB 0.090 40.919 40.800 0.048 0.000 1.382 81 D HN -0.203 nan 8.370 nan 0.000 0.444 82 N N -0.736 117.986 118.700 0.037 0.000 2.426 82 N HA 0.652 5.392 4.740 0.000 0.000 0.275 82 N C -0.954 174.543 175.510 -0.021 0.000 1.019 82 N CA -0.646 52.410 53.050 0.009 0.000 0.941 82 N CB 1.882 40.386 38.487 0.029 0.000 1.123 82 N HN 0.621 nan 8.380 nan 0.000 0.486 83 A N 1.230 124.007 122.820 -0.072 0.000 2.414 83 A HA 0.886 5.206 4.320 0.000 0.000 0.306 83 A C -1.071 176.452 177.584 -0.101 0.000 1.054 83 A CA -0.619 51.370 52.037 -0.080 0.000 0.724 83 A CB 1.364 20.305 19.000 -0.099 0.000 1.267 83 A HN 0.676 nan 8.150 nan 0.000 0.418 84 A N 0.685 123.459 122.820 -0.078 0.000 2.485 84 A HA 0.827 5.147 4.320 0.000 0.000 0.292 84 A C -1.246 176.295 177.584 -0.071 0.000 1.147 84 A CA -0.577 51.404 52.037 -0.092 0.000 0.750 84 A CB 1.461 20.411 19.000 -0.083 0.000 1.331 84 A HN 1.334 nan 8.150 nan 0.000 0.419 85 V N 1.507 121.370 119.914 -0.086 0.000 2.409 85 V HA 0.304 4.424 4.120 0.000 0.000 0.291 85 V C -0.501 175.568 176.094 -0.042 0.000 1.020 85 V CA -0.305 61.961 62.300 -0.057 0.000 0.848 85 V CB 1.229 33.007 31.823 -0.076 0.000 0.990 85 V HN 0.700 nan 8.190 nan 0.000 0.430 86 I N 6.455 127.013 120.570 -0.019 0.000 2.683 86 I HA 0.060 4.230 4.170 0.000 0.000 0.286 86 I C 0.231 176.350 176.117 0.003 0.000 1.175 86 I CA 0.901 62.195 61.300 -0.011 0.000 1.429 86 I CB 0.127 38.124 38.000 -0.005 0.000 1.371 86 I HN 0.323 nan 8.210 nan 0.000 0.569 87 I N 6.317 126.896 120.570 0.015 0.000 2.947 87 I HA 0.325 4.495 4.170 0.000 0.000 0.314 87 I C 0.156 176.295 176.117 0.037 0.000 1.028 87 I CA -0.684 60.644 61.300 0.045 0.000 1.077 87 I CB 1.600 39.651 38.000 0.084 0.000 1.274 87 I HN 0.679 nan 8.210 nan 0.000 0.485 88 N N 1.720 120.446 118.700 0.043 0.000 2.459 88 N HA 0.170 4.910 4.740 0.000 0.000 0.288 88 N C 0.109 175.636 175.510 0.028 0.000 1.186 88 N CA -0.327 52.740 53.050 0.027 0.000 0.917 88 N CB 1.229 39.728 38.487 0.020 0.000 1.219 88 N HN 0.456 nan 8.380 nan 0.000 0.525 89 N N 0.189 118.899 118.700 0.017 0.000 2.519 89 N HA -0.110 4.630 4.740 0.000 0.000 0.186 89 N C 0.571 176.084 175.510 0.005 0.000 1.062 89 N CA 1.230 54.288 53.050 0.013 0.000 0.910 89 N CB 0.166 38.657 38.487 0.007 0.000 0.958 89 N HN 0.568 nan 8.380 nan 0.000 0.445 90 Q N -0.417 119.384 119.800 0.002 0.000 2.282 90 Q HA 0.279 4.619 4.340 0.000 0.000 0.206 90 Q C -0.026 175.962 176.000 -0.021 0.000 0.878 90 Q CA -0.008 55.787 55.803 -0.013 0.000 0.944 90 Q CB 1.051 29.780 28.738 -0.015 0.000 1.100 90 Q HN 0.158 nan 8.270 nan 0.000 0.509 91 L N 0.172 121.401 121.223 0.010 0.000 4.461 91 L HA -0.162 4.178 4.340 0.000 0.000 0.399 91 L C -0.854 176.059 176.870 0.072 0.000 0.913 91 L CA 0.551 55.415 54.840 0.040 0.000 1.652 91 L CB -1.813 40.198 42.059 -0.080 0.000 1.831 91 L HN 0.399 nan 8.230 nan 0.000 0.559 92 E N 2.237 122.464 120.200 0.046 0.000 2.216 92 E HA 0.419 4.769 4.350 0.000 0.000 0.279 92 E C -2.125 174.506 176.600 0.052 0.000 0.997 92 E CA -2.052 54.378 56.400 0.049 0.000 0.817 92 E CB 0.834 30.545 29.700 0.018 0.000 1.096 92 E HN -0.016 nan 8.360 nan 0.000 0.393 93 P HA -0.100 nan 4.420 nan 0.000 0.261 93 P C 0.249 177.558 177.300 0.015 0.000 1.173 93 P CA 0.406 63.523 63.100 0.028 0.000 0.760 93 P CB 0.608 32.313 31.700 0.008 0.000 0.783 94 R N 2.114 122.622 120.500 0.013 0.000 2.115 94 R HA -0.018 4.322 4.340 0.000 0.000 0.230 94 R C 1.462 177.764 176.300 0.005 0.000 1.111 94 R CA 1.175 57.281 56.100 0.009 0.000 0.976 94 R CB -0.235 30.071 30.300 0.009 0.000 0.870 94 R HN 0.591 nan 8.270 nan 0.000 0.445 95 G N -1.119 107.682 108.800 0.002 0.000 2.543 95 G HA2 0.106 4.066 3.960 0.000 0.000 0.290 95 G HA3 0.106 4.066 3.960 0.000 0.000 0.290 95 G C 0.650 175.538 174.900 -0.019 0.000 1.310 95 G CA 0.119 45.218 45.100 -0.002 0.000 1.025 95 G HN 0.230 nan 8.290 nan 0.000 0.502 96 T N -3.433 111.102 114.554 -0.032 0.000 3.010 96 T HA 0.362 4.712 4.350 0.000 0.000 0.257 96 T C 0.924 175.569 174.700 -0.091 0.000 1.020 96 T CA -0.098 61.974 62.100 -0.046 0.000 0.938 96 T CB 0.285 69.135 68.868 -0.030 0.000 1.049 96 T HN 0.268 nan 8.240 nan 0.000 0.522 97 R N 0.136 120.547 120.500 -0.148 0.000 2.930 97 R HA 0.831 5.171 4.340 0.000 0.000 0.257 97 R C -1.665 174.414 176.300 -0.368 0.000 1.107 97 R CA -0.738 55.181 56.100 -0.302 0.000 0.999 97 R CB 1.977 32.002 30.300 -0.459 0.000 1.209 97 R HN 0.158 nan 8.270 nan 0.000 0.486 98 V N 1.427 121.028 119.914 -0.521 0.000 2.891 98 V HA 0.565 4.685 4.120 0.000 0.000 0.304 98 V C -1.868 173.926 176.094 -0.500 0.000 1.171 98 V CA -0.686 61.361 62.300 -0.422 0.000 0.943 98 V CB 1.967 33.679 31.823 -0.185 0.000 1.037 98 V HN 0.558 nan 8.190 nan 0.000 0.427 99 F N 4.689 124.623 119.950 -0.027 0.000 2.469 99 F HA 0.930 5.457 4.527 0.000 0.000 0.332 99 F C 0.858 176.642 175.800 -0.027 0.000 1.103 99 F CA 0.317 58.305 58.000 -0.020 0.000 0.979 99 F CB 1.878 40.868 39.000 -0.016 0.000 1.137 99 F HN 1.140 nan 8.300 nan 0.000 0.463 100 G N 2.968 111.871 108.800 0.171 0.000 2.814 100 G HA2 -0.093 3.867 3.960 0.000 0.000 0.677 100 G HA3 -0.093 3.867 3.960 0.000 0.000 0.677 100 G C -3.012 171.916 174.900 0.048 0.000 1.429 100 G CA -1.419 43.740 45.100 0.100 0.000 0.868 100 G HN 0.504 nan 8.290 nan 0.000 0.553 101 P HA 0.495 nan 4.420 nan 0.000 0.272 101 P C 0.250 177.523 177.300 -0.045 0.000 1.254 101 P CA 0.643 63.793 63.100 0.083 0.000 0.795 101 P CB 1.211 33.062 31.700 0.252 0.000 1.022 102 V N -4.200 115.702 119.914 -0.020 0.000 3.147 102 V HA 0.795 4.915 4.120 0.000 0.000 0.306 102 V C -0.897 175.211 176.094 0.024 0.000 1.209 102 V CA -1.292 60.921 62.300 -0.144 0.000 1.023 102 V CB 1.393 33.142 31.823 -0.124 0.000 1.059 102 V HN 0.717 nan 8.190 nan 0.000 0.435 103 A N 3.197 126.015 122.820 -0.003 0.000 2.450 103 A HA 0.515 4.835 4.320 0.000 0.000 0.255 103 A C 1.214 178.844 177.584 0.076 0.000 1.096 103 A CA 0.209 52.335 52.037 0.148 0.000 0.778 103 A CB 0.199 19.290 19.000 0.152 0.000 1.031 103 A HN 1.380 nan 8.150 nan 0.000 0.494 104 R N 1.316 121.870 120.500 0.090 0.000 2.241 104 R HA -0.133 4.207 4.340 0.000 0.000 0.224 104 R C 0.411 176.746 176.300 0.059 0.000 1.101 104 R CA 1.836 57.974 56.100 0.063 0.000 0.995 104 R CB -0.224 30.110 30.300 0.057 0.000 0.870 104 R HN 0.720 nan 8.270 nan 0.000 0.463 105 E N 1.155 121.391 120.200 0.061 0.000 2.331 105 E HA -0.120 4.230 4.350 0.000 0.000 0.199 105 E C 1.708 178.352 176.600 0.073 0.000 1.008 105 E CA 0.852 57.288 56.400 0.060 0.000 0.843 105 E CB -0.104 29.629 29.700 0.055 0.000 0.761 105 E HN 0.375 nan 8.360 nan 0.000 0.507 106 L N 0.171 121.430 121.223 0.059 0.000 2.017 106 L HA -0.218 4.122 4.340 0.000 0.000 0.208 106 L C 2.614 179.588 176.870 0.174 0.000 1.073 106 L CA 1.444 56.335 54.840 0.086 0.000 0.745 106 L CB -0.305 41.755 42.059 0.002 0.000 0.894 106 L HN 0.169 nan 8.230 nan 0.000 0.432 107 R N 0.581 121.147 120.500 0.110 0.000 2.115 107 R HA -0.242 4.098 4.340 0.000 0.000 0.239 107 R C 2.036 178.388 176.300 0.088 0.000 1.133 107 R CA 2.358 58.514 56.100 0.094 0.000 0.935 107 R CB -0.364 29.972 30.300 0.059 0.000 0.853 107 R HN 0.468 nan 8.270 nan 0.000 0.433 108 E N 0.366 120.612 120.200 0.076 0.000 2.160 108 E HA -0.190 4.160 4.350 0.000 0.000 0.195 108 E C 1.715 178.355 176.600 0.067 0.000 0.991 108 E CA 0.875 57.310 56.400 0.058 0.000 0.810 108 E CB -0.118 29.613 29.700 0.050 0.000 0.742 108 E HN 0.331 nan 8.360 nan 0.000 0.466 109 K N 0.167 120.642 120.400 0.125 0.000 2.486 109 K HA 0.018 4.338 4.320 0.000 0.000 0.194 109 K C 0.857 177.481 176.600 0.040 0.000 1.033 109 K CA 0.717 57.096 56.287 0.152 0.000 1.004 109 K CB 0.247 32.941 32.500 0.324 0.000 0.798 109 K HN 0.299 nan 8.250 nan 0.000 0.495 110 G N 1.646 110.472 108.800 0.043 0.000 2.470 110 G HA2 -0.237 3.723 3.960 0.000 0.000 0.286 110 G HA3 -0.237 3.723 3.960 0.000 0.000 0.286 110 G C -0.221 174.510 174.900 -0.282 0.000 1.115 110 G CA -0.438 44.605 45.100 -0.095 0.000 1.122 110 G HN 0.266 nan 8.290 nan 0.000 0.522 111 F N 0.710 120.656 119.950 -0.007 0.000 2.879 111 F HA 0.370 4.897 4.527 0.000 0.000 0.354 111 F C 2.119 177.912 175.800 -0.013 0.000 1.291 111 F CA -0.819 57.175 58.000 -0.011 0.000 1.238 111 F CB 0.323 39.315 39.000 -0.013 0.000 1.005 111 F HN 0.218 nan 8.300 nan 0.000 0.508 112 M N -0.172 119.481 119.600 0.088 0.000 2.103 112 M HA -0.301 4.179 4.480 0.000 0.000 0.255 112 M C 2.080 178.415 176.300 0.058 0.000 1.074 112 M CA 1.861 57.198 55.300 0.060 0.000 1.090 112 M CB -0.766 31.847 32.600 0.021 0.000 1.325 112 M HN 0.248 nan 8.290 nan 0.000 0.403 113 K N -0.261 120.170 120.400 0.052 0.000 2.442 113 K HA -0.106 4.214 4.320 0.000 0.000 0.200 113 K C 1.738 178.360 176.600 0.037 0.000 1.045 113 K CA 0.706 57.015 56.287 0.036 0.000 0.937 113 K CB -0.042 32.476 32.500 0.029 0.000 0.757 113 K HN 0.431 nan 8.250 nan 0.000 0.474 114 I N -0.631 119.978 120.570 0.066 0.000 2.947 114 I HA -0.136 4.034 4.170 0.000 0.000 0.263 114 I C 2.140 178.261 176.117 0.007 0.000 1.130 114 I CA 0.514 61.832 61.300 0.030 0.000 1.448 114 I CB -0.513 37.508 38.000 0.036 0.000 1.222 114 I HN -0.151 nan 8.210 nan 0.000 0.453 115 V N 2.111 122.044 119.914 0.032 0.000 2.332 115 V HA -0.293 3.827 4.120 0.000 0.000 0.248 115 V C 2.784 178.883 176.094 0.008 0.000 1.055 115 V CA 2.328 64.640 62.300 0.020 0.000 1.038 115 V CB -1.047 30.800 31.823 0.040 0.000 0.651 115 V HN 0.565 nan 8.190 nan 0.000 0.450 116 S N 0.886 116.591 115.700 0.010 0.000 2.378 116 S HA -0.282 4.188 4.470 0.000 0.000 0.221 116 S C 1.978 176.568 174.600 -0.017 0.000 1.037 116 S CA 1.985 60.184 58.200 -0.001 0.000 1.069 116 S CB -1.077 62.123 63.200 -0.001 0.000 1.006 116 S HN 0.462 nan 8.310 nan 0.000 0.423 117 L N 1.885 123.091 121.223 -0.029 0.000 2.197 117 L HA -0.040 4.300 4.340 0.000 0.000 0.215 117 L C 1.653 178.482 176.870 -0.069 0.000 1.095 117 L CA 0.614 55.419 54.840 -0.058 0.000 0.764 117 L CB -0.985 41.029 42.059 -0.076 0.000 0.897 117 L HN 0.498 nan 8.230 nan 0.000 0.436 118 A N 0.179 122.970 122.820 -0.048 0.000 2.492 118 A HA 0.193 4.513 4.320 0.000 0.000 0.254 118 A C -1.082 176.489 177.584 -0.022 0.000 1.091 118 A CA -1.103 50.908 52.037 -0.042 0.000 0.768 118 A CB -0.084 18.899 19.000 -0.028 0.000 1.028 118 A HN 0.034 nan 8.150 nan 0.000 0.498 119 P HA -0.141 nan 4.420 nan 0.000 0.216 119 P C 0.329 177.641 177.300 0.021 0.000 1.150 119 P CA 1.432 64.535 63.100 0.004 0.000 0.843 119 P CB 0.315 32.027 31.700 0.021 0.000 0.787 120 E N -1.250 118.969 120.200 0.032 0.000 2.308 120 E HA 0.420 4.770 4.350 0.000 0.000 0.275 120 E C -1.802 174.830 176.600 0.054 0.000 0.890 120 E CA -0.757 55.670 56.400 0.045 0.000 0.754 120 E CB 2.444 32.181 29.700 0.062 0.000 1.207 120 E HN -0.373 nan 8.360 nan 0.000 0.426 121 V N 5.957 125.902 119.914 0.052 0.000 2.334 121 V HA 0.372 4.492 4.120 0.000 0.000 0.281 121 V C -0.049 176.092 176.094 0.079 0.000 1.016 121 V CA -0.367 61.970 62.300 0.062 0.000 0.832 121 V CB 0.869 32.718 31.823 0.043 0.000 0.999 121 V HN 0.670 nan 8.190 nan 0.000 0.439 122 L N 0.000 121.299 121.223 0.127 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.908 54.840 0.113 0.000 0.813 122 L CB 0.000 42.140 42.059 0.135 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502