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 2xg2_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 0.000 176.393 176.300 0.155 0.000 1.140 1 M CA 0.000 55.430 55.300 0.217 0.000 0.988 1 M CB 0.000 32.842 32.600 0.403 0.000 1.302 2 I N 3.266 123.900 120.570 0.107 0.000 2.696 2 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 2 I C 0.386 176.495 176.117 -0.012 0.000 1.129 2 I CA 0.506 61.832 61.300 0.044 0.000 1.410 2 I CB 0.630 38.651 38.000 0.035 0.000 1.399 2 I HN 0.790 nan 8.210 nan 0.000 0.579 3 Q N 5.189 124.955 119.800 -0.056 0.000 2.687 3 Q HA 0.542 4.882 4.340 -0.000 0.000 0.295 3 Q C -3.054 172.908 176.000 -0.063 0.000 0.920 3 Q CA -1.945 53.788 55.803 -0.117 0.000 0.766 3 Q CB 1.406 29.980 28.738 -0.274 0.000 1.467 3 Q HN 0.176 nan 8.270 nan 0.000 0.415 4 P HA -0.058 nan 4.420 nan 0.000 0.261 4 P C -0.468 176.826 177.300 -0.010 0.000 1.173 4 P CA 1.012 64.096 63.100 -0.027 0.000 0.760 4 P CB 0.426 32.107 31.700 -0.031 0.000 0.783 5 Q N -0.874 118.943 119.800 0.029 0.000 2.676 5 Q HA -0.135 4.205 4.340 -0.000 0.000 0.154 5 Q C -0.032 176.035 176.000 0.112 0.000 0.594 5 Q CA 1.682 57.523 55.803 0.065 0.000 1.222 5 Q CB -2.420 26.330 28.738 0.019 0.000 1.001 5 Q HN 0.466 nan 8.270 nan 0.000 1.091 6 T N 1.076 115.680 114.554 0.082 0.000 2.901 6 T HA 0.280 4.630 4.350 -0.000 0.000 0.301 6 T C -0.385 174.451 174.700 0.227 0.000 1.012 6 T CA 0.138 62.303 62.100 0.109 0.000 1.135 6 T CB 0.115 69.014 68.868 0.052 0.000 0.936 6 T HN 0.073 nan 8.240 nan 0.000 0.539 7 Y N 3.215 123.505 120.300 -0.016 0.000 2.320 7 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 7 Y C -0.103 175.787 175.900 -0.016 0.000 1.055 7 Y CA -1.371 56.719 58.100 -0.016 0.000 1.143 7 Y CB 0.736 39.187 38.460 -0.014 0.000 1.193 7 Y HN 0.270 nan 8.280 nan 0.000 0.477 8 L N 3.768 125.018 121.223 0.045 0.000 2.313 8 L HA 0.292 4.632 4.340 -0.000 0.000 0.283 8 L C -0.080 176.780 176.870 -0.017 0.000 1.013 8 L CA -1.178 53.667 54.840 0.008 0.000 0.816 8 L CB 1.427 43.470 42.059 -0.027 0.000 1.236 8 L HN 0.598 nan 8.230 nan 0.000 0.419 9 E N 2.746 122.945 120.200 -0.002 0.000 2.290 9 E HA 0.263 4.613 4.350 -0.000 0.000 0.277 9 E C -0.508 176.075 176.600 -0.028 0.000 1.035 9 E CA -0.376 56.017 56.400 -0.012 0.000 0.873 9 E CB 1.051 30.748 29.700 -0.005 0.000 1.029 9 E HN 0.347 nan 8.360 nan 0.000 0.419 10 V N 2.426 122.322 119.914 -0.029 0.000 2.530 10 V HA 0.661 4.781 4.120 -0.000 0.000 0.282 10 V C 0.338 176.456 176.094 0.039 0.000 1.048 10 V CA -0.107 62.185 62.300 -0.012 0.000 0.997 10 V CB 0.975 32.789 31.823 -0.014 0.000 0.987 10 V HN 0.765 nan 8.190 nan 0.000 0.477 11 A N 4.619 127.478 122.820 0.065 0.000 3.175 11 A HA 0.693 5.013 4.320 -0.000 0.000 0.289 11 A C -0.106 177.642 177.584 0.273 0.000 1.429 11 A CA -0.021 52.134 52.037 0.197 0.000 1.155 11 A CB -1.076 17.973 19.000 0.082 0.000 1.169 11 A HN 1.260 nan 8.150 nan 0.000 0.574 12 D N -1.626 119.016 120.400 0.403 0.000 2.755 12 D HA 0.067 4.707 4.640 -0.000 0.000 0.277 12 D C -0.757 175.806 176.300 0.438 0.000 1.261 12 D CA -0.673 53.489 54.000 0.269 0.000 0.759 12 D CB -0.261 40.566 40.800 0.044 0.000 1.279 12 D HN 0.072 nan 8.370 nan 0.000 0.420 13 N N -1.291 117.583 118.700 0.290 0.000 2.466 13 N HA 0.142 4.882 4.740 -0.000 0.000 0.251 13 N C 0.236 175.806 175.510 0.100 0.000 1.164 13 N CA -0.380 52.811 53.050 0.236 0.000 0.888 13 N CB 0.157 38.769 38.487 0.208 0.000 1.177 13 N HN 0.374 nan 8.380 nan 0.000 0.498 14 T N -1.402 113.197 114.554 0.075 0.000 3.007 14 T HA 0.115 4.465 4.350 -0.000 0.000 0.270 14 T C 1.589 176.304 174.700 0.025 0.000 1.107 14 T CA 0.946 63.066 62.100 0.032 0.000 1.118 14 T CB -0.275 68.603 68.868 0.016 0.000 0.889 14 T HN 0.629 nan 8.240 nan 0.000 0.506 15 G N 0.861 109.680 108.800 0.033 0.000 2.195 15 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.224 15 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.224 15 G C 0.183 175.082 174.900 -0.002 0.000 0.990 15 G CA -0.209 44.900 45.100 0.014 0.000 0.639 15 G HN 0.907 nan 8.290 nan 0.000 0.514 16 A N -0.308 122.510 122.820 -0.003 0.000 2.293 16 A HA 0.883 5.203 4.320 -0.000 0.000 0.302 16 A C 1.063 178.630 177.584 -0.028 0.000 1.119 16 A CA 0.303 52.326 52.037 -0.023 0.000 0.823 16 A CB 0.784 19.765 19.000 -0.031 0.000 1.097 16 A HN 0.282 nan 8.150 nan 0.000 0.491 17 R N -0.106 120.367 120.500 -0.044 0.000 2.215 17 R HA 0.204 4.544 4.340 -0.000 0.000 0.190 17 R C -0.379 175.887 176.300 -0.056 0.000 0.968 17 R CA 0.588 56.660 56.100 -0.048 0.000 1.122 17 R CB 0.389 30.664 30.300 -0.042 0.000 1.151 17 R HN 0.687 nan 8.270 nan 0.000 0.582 18 K N 1.334 121.683 120.400 -0.086 0.000 2.513 18 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 18 K C -1.052 175.382 176.600 -0.276 0.000 0.939 18 K CA -0.409 55.790 56.287 -0.147 0.000 0.793 18 K CB 2.728 35.171 32.500 -0.095 0.000 1.241 18 K HN 0.044 nan 8.250 nan 0.000 0.431 19 I N -0.779 119.609 120.570 -0.303 0.000 2.892 19 I HA 0.585 4.755 4.170 -0.000 0.000 0.306 19 I C -0.776 175.084 176.117 -0.429 0.000 1.078 19 I CA -1.159 59.944 61.300 -0.329 0.000 1.032 19 I CB 2.224 40.120 38.000 -0.174 0.000 1.229 19 I HN 0.540 nan 8.210 nan 0.000 0.435 20 M N 4.973 124.347 119.600 -0.377 0.000 2.294 20 M HA 0.387 4.867 4.480 -0.000 0.000 0.335 20 M C -0.380 175.881 176.300 -0.064 0.000 1.079 20 M CA -0.438 54.746 55.300 -0.194 0.000 0.982 20 M CB 1.599 34.149 32.600 -0.084 0.000 1.651 20 M HN 1.047 nan 8.290 nan 0.000 0.437 21 C N 5.166 124.460 119.300 -0.009 0.000 2.746 21 C HA 0.090 4.550 4.460 -0.000 0.000 0.403 21 C C 1.292 176.278 174.990 -0.007 0.000 1.270 21 C CA -0.074 58.938 59.018 -0.010 0.000 1.978 21 C CB -0.171 27.569 27.740 0.000 0.000 2.724 21 C HN 0.953 nan 8.230 nan 0.000 0.678 22 I N 1.033 121.596 120.570 -0.012 0.000 4.547 22 I HA 0.303 4.473 4.170 -0.000 0.000 0.303 22 I C 0.391 176.503 176.117 -0.009 0.000 1.188 22 I CA 0.416 61.711 61.300 -0.009 0.000 1.320 22 I CB -0.579 37.414 38.000 -0.012 0.000 1.495 22 I HN 0.666 nan 8.210 nan 0.000 0.462 23 R N 0.344 120.839 120.500 -0.008 0.000 2.566 23 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 23 R C -1.561 174.740 176.300 0.001 0.000 1.071 23 R CA -0.306 55.792 56.100 -0.004 0.000 0.915 23 R CB 2.171 32.471 30.300 0.000 0.000 1.228 23 R HN -0.160 nan 8.270 nan 0.000 0.449 24 V N 6.415 126.331 119.914 0.005 0.000 2.432 24 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 24 V C 0.249 176.358 176.094 0.025 0.000 1.043 24 V CA -0.310 62.001 62.300 0.018 0.000 0.925 24 V CB 1.059 32.899 31.823 0.028 0.000 0.985 24 V HN 0.884 nan 8.190 nan 0.000 0.466 25 L N 6.735 127.976 121.223 0.029 0.000 2.645 25 L HA 0.151 4.491 4.340 -0.000 0.000 0.235 25 L C 1.719 178.612 176.870 0.039 0.000 1.150 25 L CA 0.103 54.962 54.840 0.032 0.000 0.911 25 L CB -0.549 41.531 42.059 0.034 0.000 1.077 25 L HN 0.730 nan 8.230 nan 0.000 0.438 26 K N 0.249 120.675 120.400 0.044 0.000 2.822 26 K HA 0.114 4.434 4.320 -0.000 0.000 0.237 26 K C 1.267 177.889 176.600 0.036 0.000 1.128 26 K CA 0.303 56.617 56.287 0.045 0.000 1.317 26 K CB -0.477 32.054 32.500 0.052 0.000 1.759 26 K HN 0.161 nan 8.250 nan 0.000 0.520 27 G N 0.573 109.395 108.800 0.036 0.000 2.277 27 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.379 27 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.379 27 G C 0.822 175.737 174.900 0.026 0.000 1.354 27 G CA 0.696 45.814 45.100 0.030 0.000 1.158 27 G HN 0.534 nan 8.290 nan 0.000 0.629 28 S N -1.781 113.933 115.700 0.023 0.000 2.556 28 S HA 0.100 4.569 4.470 -0.000 0.000 0.216 28 S C 0.788 175.401 174.600 0.021 0.000 0.970 28 S CA 0.568 58.780 58.200 0.019 0.000 0.912 28 S CB -0.091 63.118 63.200 0.016 0.000 0.790 28 S HN 0.923 nan 8.310 nan 0.000 0.504 29 N N 0.102 118.818 118.700 0.027 0.000 2.297 29 N HA 0.284 5.024 4.740 -0.000 0.000 0.244 29 N C -0.271 175.266 175.510 0.045 0.000 1.412 29 N CA -0.045 53.023 53.050 0.030 0.000 0.837 29 N CB -0.179 38.325 38.487 0.028 0.000 1.336 29 N HN 0.317 nan 8.380 nan 0.000 0.508 30 A N 0.886 123.736 122.820 0.050 0.000 2.531 30 A HA 0.215 4.535 4.320 -0.000 0.000 0.236 30 A C 1.008 178.647 177.584 0.092 0.000 1.062 30 A CA 0.073 52.156 52.037 0.077 0.000 0.760 30 A CB 0.460 19.504 19.000 0.073 0.000 0.995 30 A HN 0.405 nan 8.150 nan 0.000 0.501 31 K N 0.250 120.754 120.400 0.174 0.000 2.276 31 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 31 K C -0.583 176.066 176.600 0.081 0.000 1.052 31 K CA 0.812 57.201 56.287 0.169 0.000 0.984 31 K CB 0.104 32.805 32.500 0.336 0.000 0.836 31 K HN 0.748 nan 8.250 nan 0.000 0.490 32 Y N -0.439 119.871 120.300 0.017 0.000 2.659 32 Y HA 0.615 5.165 4.550 -0.000 0.000 0.333 32 Y C -0.397 175.515 175.900 0.019 0.000 1.064 32 Y CA -1.886 56.225 58.100 0.018 0.000 1.141 32 Y CB 1.461 39.932 38.460 0.019 0.000 1.316 32 Y HN -0.167 nan 8.280 nan 0.000 0.509 33 A N 0.221 123.156 122.820 0.192 0.000 2.475 33 A HA 0.777 5.097 4.320 -0.000 0.000 0.301 33 A C -0.635 177.013 177.584 0.105 0.000 1.059 33 A CA -0.411 51.693 52.037 0.111 0.000 0.710 33 A CB 1.980 21.017 19.000 0.061 0.000 1.288 33 A HN 0.700 nan 8.150 nan 0.000 0.408 34 T N -0.425 114.175 114.554 0.078 0.000 2.696 34 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 34 T C -0.797 173.931 174.700 0.046 0.000 1.095 34 T CA -0.218 61.922 62.100 0.068 0.000 1.026 34 T CB 0.828 69.739 68.868 0.071 0.000 1.390 34 T HN 1.107 nan 8.240 nan 0.000 0.513 35 V N 2.328 122.272 119.914 0.050 0.000 2.555 35 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 35 V C 1.859 177.977 176.094 0.039 0.000 1.012 35 V CA 1.594 63.914 62.300 0.034 0.000 1.180 35 V CB -0.355 31.512 31.823 0.072 0.000 0.887 35 V HN 1.424 nan 8.190 nan 0.000 0.476 36 G N 3.678 112.477 108.800 -0.002 0.000 2.176 36 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.232 36 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.232 36 G C -0.273 174.691 174.900 0.107 0.000 0.986 36 G CA 0.039 45.177 45.100 0.063 0.000 0.643 36 G HN 0.739 nan 8.290 nan 0.000 0.522 37 D N -0.180 120.247 120.400 0.045 0.000 2.193 37 D HA 0.590 5.230 4.640 -0.000 0.000 0.249 37 D C 0.422 176.739 176.300 0.028 0.000 1.034 37 D CA -0.375 53.664 54.000 0.065 0.000 0.902 37 D CB 2.210 43.045 40.800 0.059 0.000 1.182 37 D HN 0.155 nan 8.370 nan 0.000 0.436 38 V N 2.138 122.090 119.914 0.063 0.000 2.716 38 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 38 V C 0.254 176.361 176.094 0.022 0.000 1.053 38 V CA -0.567 61.757 62.300 0.039 0.000 0.984 38 V CB 1.146 33.023 31.823 0.089 0.000 1.021 38 V HN 0.503 nan 8.190 nan 0.000 0.467 39 I N 1.036 121.607 120.570 0.002 0.000 2.802 39 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 39 I C -0.800 175.313 176.117 -0.007 0.000 1.176 39 I CA -0.850 60.449 61.300 -0.001 0.000 1.025 39 I CB 2.137 40.131 38.000 -0.010 0.000 1.243 39 I HN 0.276 nan 8.210 nan 0.000 0.424 40 V N 3.729 123.640 119.914 -0.005 0.000 3.170 40 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 40 V C 0.595 176.677 176.094 -0.020 0.000 1.071 40 V CA 0.430 62.725 62.300 -0.009 0.000 1.063 40 V CB 1.308 33.128 31.823 -0.005 0.000 1.123 40 V HN 1.142 nan 8.190 nan 0.000 0.464 41 A N 1.543 124.347 122.820 -0.027 0.000 2.522 41 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 41 A C -0.896 176.659 177.584 -0.048 0.000 1.039 41 A CA -0.164 51.848 52.037 -0.041 0.000 0.643 41 A CB 1.335 20.302 19.000 -0.055 0.000 1.310 41 A HN 0.791 nan 8.150 nan 0.000 0.436 42 S N -0.327 115.333 115.700 -0.067 0.000 2.521 42 S HA 0.631 5.100 4.470 -0.000 0.000 0.295 42 S C -0.757 173.775 174.600 -0.115 0.000 1.098 42 S CA -0.396 57.762 58.200 -0.070 0.000 0.999 42 S CB 1.296 64.465 63.200 -0.052 0.000 1.034 42 S HN 1.372 nan 8.310 nan 0.000 0.483 43 V N 6.383 126.238 119.914 -0.098 0.000 2.488 43 V HA 0.316 4.436 4.120 -0.000 0.000 0.277 43 V C 0.944 176.959 176.094 -0.132 0.000 1.046 43 V CA -0.198 62.030 62.300 -0.120 0.000 0.986 43 V CB 1.124 32.900 31.823 -0.078 0.000 0.989 43 V HN 0.845 nan 8.190 nan 0.000 0.475 44 K N 3.018 123.295 120.400 -0.205 0.000 2.214 44 K HA 0.157 4.477 4.320 -0.000 0.000 0.201 44 K C 0.593 177.151 176.600 -0.070 0.000 1.049 44 K CA 0.670 56.859 56.287 -0.162 0.000 0.978 44 K CB 0.490 32.777 32.500 -0.356 0.000 0.842 44 K HN 0.950 nan 8.250 nan 0.000 0.474 45 E N -0.298 119.855 120.200 -0.079 0.000 2.275 45 E HA 0.681 5.031 4.350 -0.000 0.000 0.270 45 E C -1.198 175.378 176.600 -0.040 0.000 0.882 45 E CA -0.842 55.539 56.400 -0.030 0.000 0.758 45 E CB 2.283 31.986 29.700 0.005 0.000 1.195 45 E HN -0.015 nan 8.360 nan 0.000 0.419 46 A N 3.526 126.329 122.820 -0.028 0.000 2.470 46 A HA 0.790 5.110 4.320 -0.000 0.000 0.271 46 A C -1.144 176.427 177.584 -0.021 0.000 1.269 46 A CA -0.979 51.042 52.037 -0.027 0.000 0.828 46 A CB 1.206 20.191 19.000 -0.025 0.000 1.374 46 A HN 0.710 nan 8.150 nan 0.000 0.454 47 I N 0.051 120.610 120.570 -0.018 0.000 2.569 47 I HA 0.407 4.577 4.170 -0.000 0.000 0.296 47 I C -1.786 174.325 176.117 -0.010 0.000 1.028 47 I CA -2.353 58.938 61.300 -0.015 0.000 1.082 47 I CB 2.423 40.412 38.000 -0.018 0.000 1.264 47 I HN 0.487 nan 8.210 nan 0.000 0.429 48 P HA -0.202 nan 4.420 nan 0.000 0.207 48 P C 0.027 177.325 177.300 -0.003 0.000 0.954 48 P CA 1.353 64.449 63.100 -0.006 0.000 0.990 48 P CB 0.045 31.742 31.700 -0.005 0.000 0.721 49 R N 0.702 121.202 120.500 -0.001 0.000 4.806 49 R HA 0.191 4.531 4.340 -0.000 0.000 0.194 49 R C 0.852 177.154 176.300 0.003 0.000 2.211 49 R CA 0.238 56.339 56.100 0.001 0.000 1.801 49 R CB -1.690 28.612 30.300 0.003 0.000 1.251 49 R HN 0.271 nan 8.270 nan 0.000 0.747 50 G N -1.042 107.758 108.800 0.001 0.000 2.502 50 G HA2 0.415 4.375 3.960 -0.000 0.000 0.305 50 G HA3 0.415 4.375 3.960 -0.000 0.000 0.305 50 G C 0.723 175.624 174.900 0.002 0.000 1.190 50 G CA -0.017 45.084 45.100 0.003 0.000 0.933 50 G HN 0.240 nan 8.290 nan 0.000 0.503 51 A N -0.451 122.371 122.820 0.004 0.000 1.878 51 A HA 0.337 4.657 4.320 -0.000 0.000 0.213 51 A C 1.370 178.953 177.584 -0.002 0.000 1.192 51 A CA 1.634 53.672 52.037 0.002 0.000 0.619 51 A CB -0.730 18.273 19.000 0.004 0.000 0.837 51 A HN 1.517 nan 8.150 nan 0.000 0.446 52 V N -2.269 117.643 119.914 -0.005 0.000 2.617 52 V HA 0.632 4.752 4.120 -0.000 0.000 0.298 52 V C -0.737 175.349 176.094 -0.013 0.000 1.048 52 V CA -1.222 61.072 62.300 -0.010 0.000 0.964 52 V CB 1.401 33.215 31.823 -0.014 0.000 1.004 52 V HN 0.195 nan 8.190 nan 0.000 0.466 53 K N 2.152 122.543 120.400 -0.015 0.000 2.221 53 K HA 0.498 4.818 4.320 -0.000 0.000 0.243 53 K C -0.232 176.355 176.600 -0.022 0.000 0.968 53 K CA -0.597 55.680 56.287 -0.016 0.000 0.846 53 K CB 1.993 34.486 32.500 -0.012 0.000 1.141 53 K HN 0.902 nan 8.250 nan 0.000 0.434 54 E N -0.268 119.918 120.200 -0.023 0.000 2.442 54 E HA 0.120 4.469 4.350 -0.000 0.000 0.262 54 E C 0.703 177.288 176.600 -0.023 0.000 1.004 54 E CA 0.895 57.278 56.400 -0.028 0.000 0.928 54 E CB 0.170 29.857 29.700 -0.022 0.000 0.937 54 E HN 0.824 nan 8.360 nan 0.000 0.446 55 G N 2.735 111.518 108.800 -0.029 0.000 2.176 55 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 55 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 55 G C -0.419 174.469 174.900 -0.021 0.000 0.979 55 G CA -0.047 45.040 45.100 -0.021 0.000 0.641 55 G HN 0.548 nan 8.290 nan 0.000 0.530 56 D N 0.510 120.895 120.400 -0.025 0.000 2.225 56 D HA 0.500 5.140 4.640 -0.000 0.000 0.248 56 D C 0.612 176.897 176.300 -0.026 0.000 1.096 56 D CA -0.241 53.746 54.000 -0.021 0.000 0.863 56 D CB 1.886 42.674 40.800 -0.020 0.000 1.156 56 D HN 0.136 nan 8.370 nan 0.000 0.450 57 V N 2.858 122.760 119.914 -0.020 0.000 2.488 57 V HA 0.357 4.477 4.120 -0.000 0.000 0.277 57 V C 0.713 176.796 176.094 -0.020 0.000 1.046 57 V CA -0.375 61.913 62.300 -0.021 0.000 0.986 57 V CB 1.018 32.833 31.823 -0.015 0.000 0.989 57 V HN 0.419 nan 8.190 nan 0.000 0.475 58 V N 2.701 122.600 119.914 -0.025 0.000 3.158 58 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 58 V C -0.668 175.414 176.094 -0.019 0.000 1.181 58 V CA -1.107 61.180 62.300 -0.021 0.000 1.054 58 V CB 2.375 34.181 31.823 -0.028 0.000 1.085 58 V HN 0.729 nan 8.190 nan 0.000 0.446 59 K N 0.761 121.153 120.400 -0.014 0.000 2.166 59 K HA 0.942 5.262 4.320 -0.000 0.000 0.245 59 K C -0.607 175.980 176.600 -0.022 0.000 0.967 59 K CA -0.268 56.014 56.287 -0.009 0.000 0.863 59 K CB 1.998 34.502 32.500 0.007 0.000 1.107 59 K HN 1.363 nan 8.250 nan 0.000 0.436 60 A N 0.616 123.417 122.820 -0.031 0.000 2.597 60 A HA 0.431 4.751 4.320 -0.000 0.000 0.292 60 A C -1.903 175.622 177.584 -0.098 0.000 1.057 60 A CA -0.648 51.351 52.037 -0.064 0.000 0.674 60 A CB 1.408 20.369 19.000 -0.066 0.000 1.278 60 A HN 0.393 nan 8.150 nan 0.000 0.416 61 V N 1.410 121.216 119.914 -0.179 0.000 2.513 61 V HA 0.614 4.734 4.120 -0.000 0.000 0.299 61 V C -0.419 175.545 176.094 -0.216 0.000 1.035 61 V CA -0.512 61.625 62.300 -0.271 0.000 0.889 61 V CB 1.696 33.137 31.823 -0.637 0.000 0.988 61 V HN 0.982 nan 8.190 nan 0.000 0.440 62 V N 7.687 127.505 119.914 -0.159 0.000 2.439 62 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 62 V C 1.061 177.070 176.094 -0.142 0.000 1.040 62 V CA 0.728 62.961 62.300 -0.113 0.000 1.002 62 V CB 0.926 32.718 31.823 -0.051 0.000 1.000 62 V HN 0.919 nan 8.190 nan 0.000 0.477 63 V N 2.271 122.088 119.914 -0.162 0.000 3.621 63 V HA 0.461 4.581 4.120 -0.000 0.000 0.263 63 V C 0.756 176.691 176.094 -0.265 0.000 1.272 63 V CA 0.286 62.473 62.300 -0.188 0.000 1.080 63 V CB -0.105 31.601 31.823 -0.195 0.000 0.816 63 V HN 0.747 nan 8.190 nan 0.000 0.451 64 R N 0.407 120.741 120.500 -0.276 0.000 2.604 64 R HA 0.648 4.988 4.340 -0.000 0.000 0.270 64 R C -1.042 175.191 176.300 -0.112 0.000 1.052 64 R CA 0.390 56.223 56.100 -0.445 0.000 0.902 64 R CB 2.420 32.255 30.300 -0.775 0.000 1.233 64 R HN 0.535 nan 8.270 nan 0.000 0.455 65 T N -1.740 112.880 114.554 0.111 0.000 2.896 65 T HA 0.324 4.674 4.350 -0.000 0.000 0.297 65 T C 0.239 175.072 174.700 0.221 0.000 1.108 65 T CA -0.962 61.225 62.100 0.146 0.000 1.004 65 T CB 2.287 71.231 68.868 0.128 0.000 1.159 65 T HN 0.569 nan 8.240 nan 0.000 0.499 66 K N -0.132 120.353 120.400 0.141 0.000 2.356 66 K HA 0.243 4.562 4.320 -0.000 0.000 0.195 66 K C 0.538 177.192 176.600 0.090 0.000 1.037 66 K CA 0.146 56.506 56.287 0.121 0.000 1.014 66 K CB 0.142 32.695 32.500 0.087 0.000 0.815 66 K HN 0.395 nan 8.250 nan 0.000 0.507 67 K N 2.973 123.428 120.400 0.090 0.000 2.266 67 K HA 0.012 4.332 4.320 -0.000 0.000 0.274 67 K C -0.897 175.740 176.600 0.062 0.000 1.090 67 K CA -0.594 55.733 56.287 0.067 0.000 0.925 67 K CB 0.371 32.914 32.500 0.072 0.000 1.225 67 K HN 0.162 nan 8.250 nan 0.000 0.458 68 E N 3.815 124.036 120.200 0.035 0.000 2.696 68 E HA -0.152 4.198 4.350 -0.000 0.000 0.270 68 E C -0.606 176.009 176.600 0.024 0.000 0.958 68 E CA 0.521 56.930 56.400 0.015 0.000 0.964 68 E CB 0.217 29.909 29.700 -0.014 0.000 0.948 68 E HN 0.381 nan 8.360 nan 0.000 0.472 69 I N 2.108 122.693 120.570 0.025 0.000 2.392 69 I HA 0.243 4.413 4.170 -0.000 0.000 0.295 69 I C 0.364 176.487 176.117 0.010 0.000 0.985 69 I CA -0.537 60.782 61.300 0.032 0.000 1.221 69 I CB 1.367 39.404 38.000 0.062 0.000 1.366 69 I HN 0.327 nan 8.210 nan 0.000 0.467 70 K N 5.860 126.265 120.400 0.008 0.000 2.213 70 K HA 0.525 4.845 4.320 -0.000 0.000 0.270 70 K C -0.582 176.022 176.600 0.006 0.000 1.002 70 K CA -0.891 55.397 56.287 0.001 0.000 0.868 70 K CB 1.105 33.603 32.500 -0.003 0.000 1.093 70 K HN 0.309 nan 8.250 nan 0.000 0.454 71 R N 2.975 123.477 120.500 0.003 0.000 2.404 71 R HA 0.136 4.476 4.340 -0.000 0.000 0.291 71 R C -1.707 174.596 176.300 0.004 0.000 1.025 71 R CA -2.404 53.701 56.100 0.008 0.000 0.991 71 R CB 0.187 30.491 30.300 0.006 0.000 1.053 71 R HN 0.474 nan 8.270 nan 0.000 0.479 72 P HA -0.186 nan 4.420 nan 0.000 0.222 72 P C 0.283 177.584 177.300 0.002 0.000 1.142 72 P CA 1.235 64.337 63.100 0.004 0.000 0.788 72 P CB 0.156 31.859 31.700 0.006 0.000 0.767 73 D N -1.562 118.839 120.400 0.002 0.000 2.363 73 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 73 D C 1.503 177.801 176.300 -0.003 0.000 1.020 73 D CA 0.819 54.819 54.000 0.000 0.000 0.892 73 D CB -0.644 40.157 40.800 0.001 0.000 0.900 73 D HN 0.229 nan 8.370 nan 0.000 0.531 74 G N -0.388 108.410 108.800 -0.003 0.000 2.213 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 74 G C 0.474 175.369 174.900 -0.009 0.000 0.991 74 G CA 0.310 45.407 45.100 -0.006 0.000 0.629 74 G HN 0.850 nan 8.290 nan 0.000 0.517 75 S N -0.167 115.527 115.700 -0.010 0.000 2.693 75 S HA 0.930 5.400 4.470 -0.000 0.000 0.276 75 S C 0.094 174.683 174.600 -0.019 0.000 1.192 75 S CA 0.574 58.764 58.200 -0.016 0.000 0.994 75 S CB 2.397 65.588 63.200 -0.016 0.000 1.012 75 S HN 2.042 nan 8.310 nan 0.000 0.550 76 A N 0.427 123.230 122.820 -0.030 0.000 2.572 76 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 76 A C -1.186 176.357 177.584 -0.068 0.000 1.072 76 A CA -0.829 51.186 52.037 -0.037 0.000 0.691 76 A CB 1.206 20.187 19.000 -0.031 0.000 1.291 76 A HN 1.115 nan 8.150 nan 0.000 0.404 77 I N 0.634 121.151 120.570 -0.089 0.000 2.582 77 I HA 0.746 4.916 4.170 -0.000 0.000 0.292 77 I C -0.688 175.287 176.117 -0.236 0.000 1.066 77 I CA -0.710 60.476 61.300 -0.190 0.000 1.053 77 I CB 1.562 39.432 38.000 -0.217 0.000 1.241 77 I HN 0.834 nan 8.210 nan 0.000 0.421 78 R N 6.033 126.328 120.500 -0.342 0.000 2.673 78 R HA 0.577 4.917 4.340 -0.000 0.000 0.281 78 R C -1.923 174.132 176.300 -0.408 0.000 0.991 78 R CA -0.394 55.554 56.100 -0.253 0.000 0.896 78 R CB 1.607 31.851 30.300 -0.095 0.000 1.201 78 R HN 0.515 nan 8.270 nan 0.000 0.457 79 F N 0.561 120.520 119.950 0.014 0.000 2.535 79 F HA 0.334 4.861 4.527 -0.000 0.000 0.367 79 F C 1.184 176.993 175.800 0.014 0.000 1.096 79 F CA -0.558 57.451 58.000 0.015 0.000 1.088 79 F CB 0.906 39.916 39.000 0.016 0.000 1.387 79 F HN 0.508 nan 8.300 nan 0.000 0.494 80 D N -0.737 119.807 120.400 0.240 0.000 2.360 80 D HA 0.091 4.731 4.640 -0.000 0.000 0.210 80 D C -0.511 175.854 176.300 0.109 0.000 1.047 80 D CA 0.695 54.772 54.000 0.128 0.000 0.854 80 D CB -0.135 40.721 40.800 0.093 0.000 0.936 80 D HN 0.605 nan 8.370 nan 0.000 0.514 81 D N -1.675 118.801 120.400 0.127 0.000 2.643 81 D HA 0.247 4.887 4.640 -0.000 0.000 0.283 81 D C -1.144 175.187 176.300 0.053 0.000 1.242 81 D CA -0.832 53.211 54.000 0.071 0.000 0.863 81 D CB 0.420 41.244 40.800 0.041 0.000 1.382 81 D HN -0.379 nan 8.370 nan 0.000 0.444 82 N N -0.568 118.151 118.700 0.031 0.000 2.501 82 N HA 0.663 5.402 4.740 -0.000 0.000 0.245 82 N C -1.245 174.252 175.510 -0.022 0.000 0.974 82 N CA -0.466 52.591 53.050 0.011 0.000 0.941 82 N CB 1.764 40.273 38.487 0.037 0.000 1.122 82 N HN 0.649 nan 8.380 nan 0.000 0.507 83 A N 1.143 123.917 122.820 -0.076 0.000 2.356 83 A HA 0.951 5.271 4.320 -0.000 0.000 0.323 83 A C -0.611 176.913 177.584 -0.100 0.000 1.119 83 A CA -0.564 51.420 52.037 -0.087 0.000 0.790 83 A CB 1.185 20.115 19.000 -0.116 0.000 1.273 83 A HN 0.603 nan 8.150 nan 0.000 0.452 84 A N 0.225 122.995 122.820 -0.083 0.000 2.483 84 A HA 0.841 5.161 4.320 -0.000 0.000 0.286 84 A C -1.327 176.203 177.584 -0.091 0.000 1.207 84 A CA -0.575 51.404 52.037 -0.097 0.000 0.764 84 A CB 1.342 20.294 19.000 -0.081 0.000 1.341 84 A HN 1.392 nan 8.150 nan 0.000 0.428 85 V N 0.986 120.833 119.914 -0.111 0.000 2.623 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 85 V C -0.751 175.291 176.094 -0.088 0.000 1.054 85 V CA -0.303 61.940 62.300 -0.095 0.000 0.882 85 V CB 1.382 33.129 31.823 -0.126 0.000 1.002 85 V HN 0.732 nan 8.190 nan 0.000 0.424 86 I N 5.823 126.361 120.570 -0.054 0.000 2.892 86 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 86 I C 0.112 176.208 176.117 -0.036 0.000 1.205 86 I CA 0.789 62.063 61.300 -0.042 0.000 1.409 86 I CB 0.186 38.170 38.000 -0.027 0.000 1.367 86 I HN 0.305 nan 8.210 nan 0.000 0.597 87 I N 3.285 123.843 120.570 -0.020 0.000 3.074 87 I HA 0.338 4.508 4.170 -0.000 0.000 0.310 87 I C -0.366 175.759 176.117 0.014 0.000 1.153 87 I CA -0.875 60.428 61.300 0.005 0.000 0.993 87 I CB 1.771 39.786 38.000 0.026 0.000 1.237 87 I HN 0.671 nan 8.210 nan 0.000 0.443 88 N N 1.524 120.240 118.700 0.026 0.000 2.478 88 N HA 0.198 4.938 4.740 -0.000 0.000 0.275 88 N C 0.073 175.601 175.510 0.030 0.000 1.221 88 N CA -0.382 52.681 53.050 0.021 0.000 0.979 88 N CB 0.404 38.903 38.487 0.019 0.000 1.202 88 N HN 0.389 nan 8.380 nan 0.000 0.564 89 N N -0.388 118.326 118.700 0.022 0.000 2.289 89 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 89 N C 0.762 176.289 175.510 0.029 0.000 1.016 89 N CA 1.083 54.147 53.050 0.024 0.000 0.872 89 N CB -0.102 38.395 38.487 0.016 0.000 0.973 89 N HN 0.527 nan 8.380 nan 0.000 0.433 90 Q N 0.133 119.948 119.800 0.026 0.000 2.488 90 Q HA 0.187 4.527 4.340 -0.000 0.000 0.211 90 Q C 0.109 176.130 176.000 0.036 0.000 0.967 90 Q CA 0.214 56.030 55.803 0.022 0.000 0.926 90 Q CB 0.206 28.952 28.738 0.014 0.000 0.992 90 Q HN 0.191 nan 8.270 nan 0.000 0.506 91 L N -0.128 121.137 121.223 0.069 0.000 4.609 91 L HA -0.198 4.142 4.340 -0.000 0.000 0.396 91 L C -0.928 176.048 176.870 0.176 0.000 1.028 91 L CA 0.634 55.560 54.840 0.143 0.000 1.232 91 L CB -1.889 40.235 42.059 0.109 0.000 2.071 91 L HN 0.357 nan 8.230 nan 0.000 0.613 92 E N 1.986 122.248 120.200 0.102 0.000 2.195 92 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 92 E C -2.088 174.548 176.600 0.060 0.000 0.923 92 E CA -2.021 54.431 56.400 0.088 0.000 0.790 92 E CB 1.215 30.944 29.700 0.047 0.000 1.155 92 E HN 0.027 nan 8.360 nan 0.000 0.402 93 P HA -0.080 nan 4.420 nan 0.000 0.261 93 P C -0.153 177.150 177.300 0.004 0.000 1.203 93 P CA 0.251 63.357 63.100 0.010 0.000 0.767 93 P CB 0.258 31.953 31.700 -0.008 0.000 0.785 94 R N 2.224 122.724 120.500 0.001 0.000 2.340 94 R HA 0.240 4.580 4.340 -0.000 0.000 0.215 94 R C 0.942 177.240 176.300 -0.004 0.000 1.017 94 R CA -0.213 55.887 56.100 0.000 0.000 1.111 94 R CB -0.442 29.859 30.300 0.001 0.000 1.049 94 R HN 0.378 nan 8.270 nan 0.000 0.490 95 G N 0.174 108.967 108.800 -0.011 0.000 2.857 95 G HA2 0.287 4.247 3.960 -0.000 0.000 0.217 95 G HA3 0.287 4.247 3.960 -0.000 0.000 0.217 95 G C 0.235 175.120 174.900 -0.025 0.000 1.357 95 G CA 0.084 45.175 45.100 -0.015 0.000 1.033 95 G HN 0.176 nan 8.290 nan 0.000 0.571 96 T N -3.784 110.745 114.554 -0.043 0.000 3.186 96 T HA 0.460 4.810 4.350 -0.000 0.000 0.292 96 T C 0.544 175.185 174.700 -0.097 0.000 0.915 96 T CA -0.239 61.831 62.100 -0.052 0.000 0.902 96 T CB 0.455 69.304 68.868 -0.032 0.000 1.192 96 T HN 0.396 nan 8.240 nan 0.000 0.563 97 R N -0.125 120.283 120.500 -0.155 0.000 2.829 97 R HA 0.787 5.127 4.340 -0.000 0.000 0.267 97 R C -2.072 173.997 176.300 -0.385 0.000 1.051 97 R CA -0.488 55.438 56.100 -0.290 0.000 0.927 97 R CB 1.672 31.732 30.300 -0.400 0.000 1.292 97 R HN 0.265 nan 8.270 nan 0.000 0.445 98 V N 0.748 120.310 119.914 -0.587 0.000 3.077 98 V HA 0.679 4.799 4.120 -0.000 0.000 0.299 98 V C -1.912 173.792 176.094 -0.650 0.000 1.276 98 V CA -0.681 61.325 62.300 -0.490 0.000 0.993 98 V CB 2.183 33.876 31.823 -0.216 0.000 1.076 98 V HN 0.577 nan 8.190 nan 0.000 0.434 99 F N 3.592 123.519 119.950 -0.038 0.000 2.538 99 F HA 0.961 5.488 4.527 -0.000 0.000 0.325 99 F C 0.912 176.687 175.800 -0.042 0.000 1.066 99 F CA 0.008 57.990 58.000 -0.031 0.000 0.946 99 F CB 1.884 40.867 39.000 -0.028 0.000 1.199 99 F HN 1.228 nan 8.300 nan 0.000 0.473 100 G N 1.779 110.678 108.800 0.167 0.000 2.881 100 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.681 100 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.681 100 G C -2.870 172.048 174.900 0.031 0.000 1.567 100 G CA -1.502 43.648 45.100 0.084 0.000 1.013 100 G HN 0.486 nan 8.290 nan 0.000 0.580 101 P HA 0.350 nan 4.420 nan 0.000 0.275 101 P C 0.403 177.675 177.300 -0.046 0.000 1.271 101 P CA 1.067 64.218 63.100 0.085 0.000 0.861 101 P CB 0.314 32.194 31.700 0.300 0.000 1.071 102 V N -6.376 113.553 119.914 0.026 0.000 3.236 102 V HA 0.764 4.884 4.120 -0.000 0.000 0.287 102 V C -1.314 174.864 176.094 0.141 0.000 1.491 102 V CA -1.268 61.004 62.300 -0.047 0.000 1.037 102 V CB 1.288 33.084 31.823 -0.046 0.000 1.160 102 V HN 0.624 nan 8.190 nan 0.000 0.453 103 A N 2.680 125.585 122.820 0.141 0.000 2.309 103 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 103 A C 1.183 178.833 177.584 0.110 0.000 1.165 103 A CA -0.169 51.984 52.037 0.193 0.000 0.821 103 A CB 0.667 19.796 19.000 0.216 0.000 1.102 103 A HN 1.270 nan 8.150 nan 0.000 0.500 104 R N 1.390 121.949 120.500 0.098 0.000 2.249 104 R HA -0.172 4.167 4.340 -0.000 0.000 0.230 104 R C 0.221 176.568 176.300 0.079 0.000 1.121 104 R CA 1.775 57.920 56.100 0.076 0.000 0.997 104 R CB -0.327 30.009 30.300 0.060 0.000 0.867 104 R HN 0.710 nan 8.270 nan 0.000 0.465 105 E N 1.321 121.572 120.200 0.085 0.000 2.455 105 E HA -0.094 4.255 4.350 -0.000 0.000 0.202 105 E C 1.602 178.272 176.600 0.118 0.000 1.045 105 E CA 0.767 57.220 56.400 0.088 0.000 0.872 105 E CB -0.136 29.615 29.700 0.085 0.000 0.792 105 E HN 0.425 nan 8.360 nan 0.000 0.542 106 L N -0.435 120.862 121.223 0.122 0.000 2.240 106 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 106 L C 2.453 179.455 176.870 0.220 0.000 1.106 106 L CA 0.671 55.625 54.840 0.190 0.000 0.793 106 L CB -0.118 42.003 42.059 0.105 0.000 0.927 106 L HN 0.063 nan 8.230 nan 0.000 0.446 107 R N 0.655 121.230 120.500 0.125 0.000 2.052 107 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 107 R C 2.060 178.394 176.300 0.056 0.000 1.149 107 R CA 1.117 57.267 56.100 0.084 0.000 0.962 107 R CB 0.001 30.334 30.300 0.056 0.000 0.856 107 R HN 0.307 nan 8.270 nan 0.000 0.433 108 E N 0.445 120.678 120.200 0.056 0.000 2.233 108 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 108 E C 1.732 178.349 176.600 0.028 0.000 1.004 108 E CA 0.917 57.339 56.400 0.036 0.000 0.819 108 E CB 0.040 29.766 29.700 0.042 0.000 0.738 108 E HN 0.103 nan 8.360 nan 0.000 0.478 109 K N -0.417 120.021 120.400 0.063 0.000 2.361 109 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 109 K C 0.815 177.326 176.600 -0.149 0.000 1.039 109 K CA 0.770 57.083 56.287 0.043 0.000 1.001 109 K CB 0.849 33.483 32.500 0.223 0.000 0.795 109 K HN 0.275 nan 8.250 nan 0.000 0.495 110 G N 1.196 109.900 108.800 -0.159 0.000 2.288 110 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.205 110 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.205 110 G C -0.278 174.285 174.900 -0.562 0.000 1.071 110 G CA -0.514 44.392 45.100 -0.323 0.000 0.788 110 G HN 0.163 nan 8.290 nan 0.000 0.491 111 F N 0.372 120.320 119.950 -0.003 0.000 2.623 111 F HA 0.413 4.939 4.527 -0.000 0.000 0.361 111 F C 1.849 177.644 175.800 -0.009 0.000 1.469 111 F CA -0.973 57.023 58.000 -0.007 0.000 1.126 111 F CB 0.392 39.388 39.000 -0.007 0.000 1.221 111 F HN 0.080 nan 8.300 nan 0.000 0.536 112 M N -0.519 119.134 119.600 0.087 0.000 2.088 112 M HA -0.249 4.231 4.480 -0.000 0.000 0.256 112 M C 2.449 178.786 176.300 0.062 0.000 1.071 112 M CA 1.596 56.931 55.300 0.058 0.000 1.097 112 M CB -0.916 31.695 32.600 0.019 0.000 1.315 112 M HN 0.228 nan 8.290 nan 0.000 0.406 113 K N 0.964 121.403 120.400 0.064 0.000 2.005 113 K HA -0.215 4.105 4.320 -0.000 0.000 0.229 113 K C 1.671 178.294 176.600 0.038 0.000 1.050 113 K CA 2.192 58.508 56.287 0.049 0.000 0.994 113 K CB -0.842 31.697 32.500 0.064 0.000 0.736 113 K HN 0.205 nan 8.250 nan 0.000 0.448 114 I N 0.274 120.880 120.570 0.060 0.000 2.194 114 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 114 I C 2.122 178.242 176.117 0.005 0.000 1.093 114 I CA 1.072 62.379 61.300 0.012 0.000 1.355 114 I CB -0.597 37.396 38.000 -0.011 0.000 1.046 114 I HN 0.058 nan 8.210 nan 0.000 0.413 115 V N 0.802 120.739 119.914 0.038 0.000 2.221 115 V HA -0.365 3.755 4.120 -0.000 0.000 0.244 115 V C 2.620 178.720 176.094 0.010 0.000 1.043 115 V CA 2.518 64.835 62.300 0.030 0.000 0.996 115 V CB -1.594 30.257 31.823 0.047 0.000 0.636 115 V HN 0.649 nan 8.190 nan 0.000 0.454 116 S N 0.739 116.445 115.700 0.011 0.000 2.380 116 S HA -0.347 4.123 4.470 -0.000 0.000 0.229 116 S C 2.040 176.631 174.600 -0.015 0.000 1.050 116 S CA 2.383 60.583 58.200 0.001 0.000 1.100 116 S CB -1.205 61.995 63.200 0.001 0.000 0.984 116 S HN 0.432 nan 8.310 nan 0.000 0.434 117 L N 1.636 122.845 121.223 -0.024 0.000 2.089 117 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 117 L C 1.626 178.452 176.870 -0.073 0.000 1.079 117 L CA 0.952 55.761 54.840 -0.052 0.000 0.758 117 L CB -0.891 41.132 42.059 -0.059 0.000 0.891 117 L HN 0.573 nan 8.230 nan 0.000 0.433 118 A N -0.105 122.681 122.820 -0.057 0.000 2.462 118 A HA 0.181 4.501 4.320 -0.000 0.000 0.243 118 A C -1.302 176.261 177.584 -0.035 0.000 1.076 118 A CA -0.899 51.102 52.037 -0.059 0.000 0.773 118 A CB -0.205 18.773 19.000 -0.038 0.000 1.010 118 A HN 0.164 nan 8.150 nan 0.000 0.493 119 P HA -0.054 nan 4.420 nan 0.000 0.231 119 P C 0.096 177.405 177.300 0.015 0.000 1.158 119 P CA 1.189 64.285 63.100 -0.006 0.000 0.763 119 P CB 0.246 31.951 31.700 0.008 0.000 0.805 120 E N -1.658 118.555 120.200 0.022 0.000 2.388 120 E HA 0.419 4.769 4.350 -0.000 0.000 0.281 120 E C -2.066 174.565 176.600 0.052 0.000 1.046 120 E CA -0.740 55.684 56.400 0.041 0.000 0.825 120 E CB 1.866 31.601 29.700 0.059 0.000 1.243 120 E HN -0.353 nan 8.360 nan 0.000 0.438 121 V N 4.261 124.210 119.914 0.059 0.000 2.623 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 121 V C -0.500 175.645 176.094 0.084 0.000 1.054 121 V CA -0.482 61.862 62.300 0.073 0.000 0.882 121 V CB 1.293 33.147 31.823 0.052 0.000 1.002 121 V HN 0.619 nan 8.190 nan 0.000 0.424 122 L N 0.000 121.297 121.223 0.123 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.895 54.840 0.092 0.000 0.813 122 L CB 0.000 42.112 42.059 0.088 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502