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 3lhz_1_A DATA FIRST_RESID 8 DATA SEQUENCE VMDVMNRLIL AMDLMNRDDA LRVTGEVREY IDTVKIGYPL VLSEGMDIIA DATA SEQUENCE EFRKRFGCRI IADFKVADIP ETNEKICRAT FKAGADAIIV HGFPGADSVR DATA SEQUENCE ACLNVAEEMG REVFLLTEMS HPGAEMFIQG AADEIARMGV DLGVKNYVGP DATA SEQUENCE STRPERLSRL REIIGQDSFL ISPGVGAQGG DPGETLRFAD AIIAGRSIYL DATA SEQUENCE ADNPAAAAAG IIESIKDL 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.874 176.094 -0.367 0.000 1.182 8 V CA 0.000 62.096 62.300 -0.341 0.000 1.235 8 V CB 0.000 31.584 31.823 -0.399 0.000 1.184 9 M N 0.576 119.868 119.600 -0.513 0.000 2.250 9 M HA 0.487 5.010 4.480 0.072 0.000 0.337 9 M C -0.129 176.042 176.300 -0.215 0.000 1.161 9 M CA 0.615 55.737 55.300 -0.298 0.000 1.088 9 M CB -0.063 32.411 32.600 -0.211 0.000 1.639 9 M HN 0.876 nan 8.290 nan 0.000 0.447 10 D N 3.582 123.939 120.400 -0.071 0.000 2.468 10 D HA 0.309 4.991 4.640 0.072 0.000 0.218 10 D C -1.011 175.322 176.300 0.056 0.000 1.155 10 D CA -0.346 53.657 54.000 0.005 0.000 0.924 10 D CB 0.490 41.293 40.800 0.005 0.000 1.029 10 D HN 0.501 nan 8.370 nan 0.000 0.515 11 V N 5.764 125.753 119.914 0.125 0.000 2.415 11 V HA 0.056 4.219 4.120 0.072 0.000 0.267 11 V C 0.981 177.141 176.094 0.110 0.000 1.042 11 V CA -0.417 61.970 62.300 0.145 0.000 1.000 11 V CB 0.589 32.556 31.823 0.240 0.000 1.015 11 V HN 0.633 nan 8.190 nan 0.000 0.478 12 M N 6.059 125.708 119.600 0.083 0.000 2.260 12 M HA 0.065 4.588 4.480 0.072 0.000 0.348 12 M C 1.002 177.350 176.300 0.080 0.000 1.342 12 M CA 0.586 55.929 55.300 0.071 0.000 1.040 12 M CB -0.242 32.393 32.600 0.058 0.000 1.810 12 M HN 0.837 nan 8.290 nan 0.000 0.453 13 N N 3.472 122.217 118.700 0.074 0.000 2.713 13 N HA -0.240 4.543 4.740 0.072 0.000 0.251 13 N C -0.493 175.054 175.510 0.062 0.000 1.117 13 N CA 1.488 54.580 53.050 0.070 0.000 0.770 13 N CB -1.085 37.455 38.487 0.089 0.000 1.137 13 N HN 0.891 nan 8.380 nan 0.000 0.566 14 R N -2.476 118.069 120.500 0.075 0.000 3.741 14 R HA -0.217 4.166 4.340 0.072 0.000 0.292 14 R C -0.341 175.991 176.300 0.053 0.000 1.176 14 R CA 1.016 57.159 56.100 0.072 0.000 0.794 14 R CB -1.589 28.740 30.300 0.048 0.000 1.213 14 R HN 0.306 nan 8.270 nan 0.000 0.494 15 L N 0.811 122.069 121.223 0.059 0.000 2.376 15 L HA 0.547 4.930 4.340 0.072 0.000 0.275 15 L C -0.515 176.386 176.870 0.051 0.000 0.987 15 L CA -0.660 54.206 54.840 0.044 0.000 0.828 15 L CB 1.606 43.686 42.059 0.035 0.000 1.249 15 L HN 0.087 nan 8.230 nan 0.000 0.409 16 I N 5.331 125.924 120.570 0.039 0.000 2.377 16 I HA 0.319 4.532 4.170 0.072 0.000 0.293 16 I C -0.698 175.438 176.117 0.031 0.000 0.987 16 I CA -0.918 60.402 61.300 0.035 0.000 1.185 16 I CB 1.851 39.861 38.000 0.017 0.000 1.341 16 I HN 0.485 nan 8.210 nan 0.000 0.455 17 L N 7.005 128.252 121.223 0.041 0.000 2.281 17 L HA 0.526 4.909 4.340 0.072 0.000 0.285 17 L C 0.257 177.165 176.870 0.063 0.000 1.074 17 L CA 0.103 54.980 54.840 0.062 0.000 0.817 17 L CB 0.981 43.083 42.059 0.072 0.000 1.168 17 L HN 0.688 nan 8.230 nan 0.000 0.434 18 A N 6.251 129.128 122.820 0.094 0.000 2.506 18 A HA 0.427 4.789 4.320 0.072 0.000 0.320 18 A C 0.043 177.721 177.584 0.156 0.000 1.424 18 A CA -0.511 51.583 52.037 0.095 0.000 1.044 18 A CB -0.376 18.688 19.000 0.107 0.000 1.140 18 A HN 0.758 nan 8.150 nan 0.000 0.538 19 M N 3.030 122.658 119.600 0.048 0.000 2.725 19 M HA 0.216 4.739 4.480 0.072 0.000 0.322 19 M C -0.644 175.566 176.300 -0.151 0.000 1.393 19 M CA -0.752 54.528 55.300 -0.034 0.000 1.452 19 M CB -0.556 32.059 32.600 0.026 0.000 1.242 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 D N 3.673 123.894 120.400 -0.297 0.000 2.427 20 D HA 0.163 4.846 4.640 0.072 0.000 0.224 20 D C 0.046 176.113 176.300 -0.387 0.000 1.157 20 D CA 0.143 53.999 54.000 -0.238 0.000 0.828 20 D CB 0.142 40.942 40.800 0.000 0.000 0.974 20 D HN 0.477 nan 8.370 nan 0.000 0.498 21 L N 0.332 121.229 121.223 -0.542 0.000 2.439 21 L HA 0.217 4.600 4.340 0.072 0.000 0.269 21 L C 1.565 178.352 176.870 -0.138 0.000 1.179 21 L CA 0.011 54.642 54.840 -0.348 0.000 0.828 21 L CB 0.873 42.761 42.059 -0.284 0.000 1.106 21 L HN -0.208 nan 8.230 nan 0.000 0.467 22 M N 1.379 120.938 119.600 -0.069 0.000 2.356 22 M HA 0.125 4.648 4.480 0.072 0.000 0.262 22 M C 0.085 176.385 176.300 0.000 0.000 1.097 22 M CA 0.099 55.386 55.300 -0.023 0.000 0.991 22 M CB 0.119 32.713 32.600 -0.010 0.000 1.450 22 M HN 0.465 nan 8.290 nan 0.000 0.495 23 N N 1.214 119.916 118.700 0.004 0.000 2.392 23 N HA 0.219 5.002 4.740 0.072 0.000 0.283 23 N C 0.368 175.907 175.510 0.048 0.000 1.003 23 N CA -0.040 53.024 53.050 0.024 0.000 0.892 23 N CB 1.629 40.128 38.487 0.021 0.000 1.193 23 N HN 0.183 nan 8.380 nan 0.000 0.487 24 R N 2.835 123.372 120.500 0.061 0.000 2.094 24 R HA -0.152 4.231 4.340 0.072 0.000 0.239 24 R C 0.506 176.860 176.300 0.090 0.000 1.137 24 R CA 1.874 58.031 56.100 0.095 0.000 0.943 24 R CB 0.037 30.383 30.300 0.078 0.000 0.850 24 R HN 0.643 nan 8.270 nan 0.000 0.433 25 D N 0.396 120.831 120.400 0.058 0.000 2.104 25 D HA -0.165 4.518 4.640 0.072 0.000 0.194 25 D C 1.502 177.833 176.300 0.051 0.000 0.994 25 D CA 1.327 55.355 54.000 0.047 0.000 0.830 25 D CB -0.324 40.496 40.800 0.034 0.000 0.959 25 D HN 0.325 nan 8.370 nan 0.000 0.452 26 D N 0.737 121.165 120.400 0.047 0.000 2.117 26 D HA -0.062 4.621 4.640 0.072 0.000 0.198 26 D C 2.105 178.436 176.300 0.052 0.000 0.982 26 D CA 1.027 55.053 54.000 0.042 0.000 0.828 26 D CB -0.284 40.534 40.800 0.030 0.000 0.967 26 D HN 0.107 nan 8.370 nan 0.000 0.464 27 A N 0.939 123.805 122.820 0.076 0.000 1.908 27 A HA -0.142 4.221 4.320 0.072 0.000 0.218 27 A C 2.413 180.091 177.584 0.157 0.000 1.181 27 A CA 1.027 53.150 52.037 0.144 0.000 0.627 27 A CB -0.814 18.330 19.000 0.240 0.000 0.818 27 A HN 0.191 nan 8.150 nan 0.000 0.445 28 L N -1.296 119.997 121.223 0.116 0.000 2.056 28 L HA -0.147 4.236 4.340 0.072 0.000 0.207 28 L C 2.795 179.709 176.870 0.074 0.000 1.078 28 L CA 1.624 56.502 54.840 0.064 0.000 0.749 28 L CB -0.483 41.606 42.059 0.051 0.000 0.901 28 L HN 0.457 nan 8.230 nan 0.000 0.433 29 R N 0.167 120.698 120.500 0.052 0.000 2.080 29 R HA -0.159 4.224 4.340 0.072 0.000 0.236 29 R C 2.230 178.532 176.300 0.002 0.000 1.137 29 R CA 1.888 58.010 56.100 0.036 0.000 0.943 29 R CB -0.288 30.033 30.300 0.036 0.000 0.846 29 R HN 0.136 nan 8.270 nan 0.000 0.431 30 V N 0.568 120.487 119.914 0.008 0.000 2.343 30 V HA -0.235 3.928 4.120 0.072 0.000 0.247 30 V C 2.289 178.340 176.094 -0.072 0.000 1.051 30 V CA 2.338 64.641 62.300 0.005 0.000 1.036 30 V CB -0.636 31.223 31.823 0.060 0.000 0.654 30 V HN 0.502 nan 8.190 nan 0.000 0.451 31 T N 0.381 114.839 114.554 -0.160 0.000 2.746 31 T HA -0.125 4.268 4.350 0.072 0.000 0.267 31 T C 1.905 176.201 174.700 -0.673 0.000 1.039 31 T CA 1.559 63.417 62.100 -0.403 0.000 1.142 31 T CB -0.644 67.875 68.868 -0.581 0.000 0.866 31 T HN 0.625 nan 8.240 nan 0.000 0.444 32 G N 1.218 109.659 108.800 -0.598 0.000 2.422 32 G HA2 -0.165 3.838 3.960 0.072 0.000 0.218 32 G HA3 -0.165 3.838 3.960 0.072 0.000 0.218 32 G C 1.416 176.227 174.900 -0.148 0.000 1.146 32 G CA 0.473 45.369 45.100 -0.341 0.000 0.769 32 G HN 0.524 nan 8.290 nan 0.000 0.547 33 E N -0.099 120.048 120.200 -0.088 0.000 2.268 33 E HA -0.047 4.346 4.350 0.072 0.000 0.195 33 E C 2.353 178.967 176.600 0.024 0.000 0.995 33 E CA 1.107 57.498 56.400 -0.014 0.000 0.836 33 E CB 0.056 29.765 29.700 0.015 0.000 0.763 33 E HN 0.518 nan 8.360 nan 0.000 0.491 34 V N -1.911 118.000 119.914 -0.005 0.000 3.483 34 V HA 0.222 4.384 4.120 0.072 0.000 0.301 34 V C 1.817 177.931 176.094 0.033 0.000 1.389 34 V CA -0.051 62.316 62.300 0.111 0.000 1.101 34 V CB 0.115 31.995 31.823 0.095 0.000 0.971 34 V HN 0.021 nan 8.190 nan 0.000 0.434 35 R N 2.347 122.787 120.500 -0.101 0.000 2.133 35 R HA -0.231 4.152 4.340 0.072 0.000 0.247 35 R C 2.225 178.461 176.300 -0.106 0.000 1.151 35 R CA 2.440 58.465 56.100 -0.126 0.000 0.971 35 R CB -0.129 30.092 30.300 -0.132 0.000 0.866 35 R HN 0.897 nan 8.270 nan 0.000 0.447 36 E N -1.373 118.705 120.200 -0.204 0.000 2.478 36 E HA -0.176 4.217 4.350 0.072 0.000 0.198 36 E C 0.595 176.947 176.600 -0.413 0.000 1.046 36 E CA 0.859 57.055 56.400 -0.341 0.000 0.870 36 E CB 0.044 29.447 29.700 -0.495 0.000 0.818 36 E HN 0.495 nan 8.360 nan 0.000 0.527 37 Y N 0.537 120.827 120.300 -0.016 0.000 2.535 37 Y HA 0.410 5.002 4.550 0.072 0.000 0.264 37 Y C 0.827 176.725 175.900 -0.004 0.000 1.087 37 Y CA -0.265 57.830 58.100 -0.008 0.000 1.285 37 Y CB 0.972 39.426 38.460 -0.010 0.000 1.200 37 Y HN -0.089 nan 8.280 nan 0.000 0.514 38 I N 1.127 121.771 120.570 0.122 0.000 2.533 38 I HA 0.203 4.416 4.170 0.072 0.000 0.290 38 I C -0.603 175.539 176.117 0.041 0.000 1.056 38 I CA -0.549 60.798 61.300 0.078 0.000 1.057 38 I CB 2.057 40.099 38.000 0.071 0.000 1.240 38 I HN 0.003 nan 8.210 nan 0.000 0.423 39 D N 2.059 122.489 120.400 0.050 0.000 2.469 39 D HA 0.086 4.769 4.640 0.072 0.000 0.215 39 D C -0.135 176.204 176.300 0.064 0.000 1.154 39 D CA -0.005 54.026 54.000 0.051 0.000 0.832 39 D CB 0.678 41.506 40.800 0.047 0.000 1.008 39 D HN 0.290 nan 8.370 nan 0.000 0.506 40 T N 0.345 114.936 114.554 0.063 0.000 2.881 40 T HA 0.503 4.896 4.350 0.072 0.000 0.291 40 T C -0.720 174.009 174.700 0.048 0.000 0.990 40 T CA -0.555 61.580 62.100 0.058 0.000 0.976 40 T CB 2.241 71.148 68.868 0.066 0.000 0.970 40 T HN -0.132 nan 8.240 nan 0.000 0.438 41 V N 3.470 123.412 119.914 0.048 0.000 2.495 41 V HA 0.513 4.676 4.120 0.072 0.000 0.298 41 V C 0.021 176.091 176.094 -0.039 0.000 1.031 41 V CA -1.016 61.307 62.300 0.039 0.000 0.871 41 V CB 2.029 33.932 31.823 0.133 0.000 0.988 41 V HN 0.725 nan 8.190 nan 0.000 0.432 42 K N 5.016 125.379 120.400 -0.061 0.000 2.253 42 K HA 0.605 4.968 4.320 0.072 0.000 0.277 42 K C -1.114 175.404 176.600 -0.137 0.000 1.053 42 K CA -0.396 55.816 56.287 -0.125 0.000 0.892 42 K CB 0.716 33.149 32.500 -0.113 0.000 1.102 42 K HN 0.630 nan 8.250 nan 0.000 0.469 43 I N 3.813 124.261 120.570 -0.203 0.000 2.378 43 I HA 0.333 4.546 4.170 0.072 0.000 0.291 43 I C 0.611 176.642 176.117 -0.144 0.000 0.992 43 I CA -0.633 60.542 61.300 -0.208 0.000 1.154 43 I CB 1.875 39.694 38.000 -0.303 0.000 1.315 43 I HN 0.765 nan 8.210 nan 0.000 0.448 44 G N 3.497 112.263 108.800 -0.057 0.000 2.938 44 G HA2 0.275 4.278 3.960 0.072 0.000 0.258 44 G HA3 0.275 4.278 3.960 0.072 0.000 0.258 44 G C -0.110 174.837 174.900 0.078 0.000 1.356 44 G CA -0.130 44.976 45.100 0.009 0.000 1.052 44 G HN 0.452 nan 8.290 nan 0.000 0.550 45 Y N 0.415 120.771 120.300 0.093 0.000 2.352 45 Y HA 0.070 4.662 4.550 0.069 0.000 0.292 45 Y C 0.062 175.936 175.900 -0.043 0.000 1.136 45 Y CA 0.674 58.741 58.100 -0.055 0.000 1.227 45 Y CB -1.134 37.251 38.460 -0.125 0.000 0.991 45 Y HN 0.273 nan 8.280 nan 0.000 0.545 46 P HA -0.197 nan 4.420 nan 0.000 0.215 46 P C 1.848 179.166 177.300 0.030 0.000 1.153 46 P CA 1.315 64.450 63.100 0.057 0.000 0.853 46 P CB 0.033 31.753 31.700 0.033 0.000 0.788 47 L N -1.095 120.138 121.223 0.016 0.000 2.127 47 L HA -0.033 4.350 4.340 0.072 0.000 0.203 47 L C 2.155 179.037 176.870 0.021 0.000 1.080 47 L CA 1.594 56.432 54.840 -0.003 0.000 0.768 47 L CB -1.109 40.918 42.059 -0.054 0.000 0.924 47 L HN -0.218 nan 8.230 nan 0.000 0.444 48 V N -0.039 119.908 119.914 0.055 0.000 2.343 48 V HA -0.277 3.886 4.120 0.072 0.000 0.247 48 V C 2.459 178.581 176.094 0.045 0.000 1.051 48 V CA 1.928 64.273 62.300 0.074 0.000 1.036 48 V CB -0.513 31.397 31.823 0.144 0.000 0.654 48 V HN 0.414 nan 8.190 nan 0.000 0.451 49 L N -0.637 120.610 121.223 0.041 0.000 2.465 49 L HA -0.035 4.348 4.340 0.072 0.000 0.224 49 L C 2.240 179.101 176.870 -0.014 0.000 1.145 49 L CA 0.820 55.648 54.840 -0.021 0.000 0.834 49 L CB -0.328 41.691 42.059 -0.066 0.000 0.944 49 L HN 0.286 nan 8.230 nan 0.000 0.451 50 S N -1.041 114.662 115.700 0.005 0.000 2.475 50 S HA 0.042 4.555 4.470 0.072 0.000 0.224 50 S C 1.478 176.086 174.600 0.012 0.000 1.042 50 S CA 0.415 58.618 58.200 0.005 0.000 0.935 50 S CB 0.335 63.539 63.200 0.008 0.000 0.801 50 S HN 0.337 nan 8.310 nan 0.000 0.509 51 E N 0.327 120.540 120.200 0.021 0.000 2.572 51 E HA 0.347 4.740 4.350 0.072 0.000 0.220 51 E C 0.749 177.367 176.600 0.031 0.000 0.945 51 E CA 0.270 56.688 56.400 0.030 0.000 1.070 51 E CB 1.058 30.788 29.700 0.049 0.000 1.090 51 E HN 0.391 nan 8.360 nan 0.000 0.506 52 G N 1.750 110.565 108.800 0.025 0.000 2.699 52 G HA2 -0.215 3.788 3.960 0.072 0.000 0.686 52 G HA3 -0.215 3.788 3.960 0.072 0.000 0.686 52 G C 0.591 175.516 174.900 0.042 0.000 1.301 52 G CA -0.171 44.944 45.100 0.026 0.000 0.816 52 G HN -0.060 nan 8.290 nan 0.000 0.595 53 M N 0.215 119.844 119.600 0.049 0.000 2.446 53 M HA -0.023 4.500 4.480 0.072 0.000 0.263 53 M C 1.770 178.105 176.300 0.059 0.000 1.066 53 M CA 1.472 56.815 55.300 0.071 0.000 1.087 53 M CB -0.878 31.769 32.600 0.079 0.000 1.406 53 M HN 0.584 nan 8.290 nan 0.000 0.459 54 D N 0.288 120.718 120.400 0.050 0.000 2.350 54 D HA -0.079 4.604 4.640 0.072 0.000 0.216 54 D C 1.712 178.054 176.300 0.070 0.000 0.968 54 D CA 0.434 54.466 54.000 0.052 0.000 0.894 54 D CB -0.188 40.637 40.800 0.042 0.000 0.909 54 D HN 0.270 nan 8.370 nan 0.000 0.520 55 I N 0.382 120.993 120.570 0.069 0.000 2.493 55 I HA -0.157 4.056 4.170 0.072 0.000 0.254 55 I C 1.856 178.034 176.117 0.102 0.000 1.160 55 I CA 0.798 62.162 61.300 0.106 0.000 1.445 55 I CB 0.025 38.054 38.000 0.048 0.000 1.086 55 I HN -0.044 nan 8.210 nan 0.000 0.433 56 I N 0.187 120.775 120.570 0.030 0.000 2.202 56 I HA -0.270 3.943 4.170 0.072 0.000 0.242 56 I C 2.588 178.768 176.117 0.105 0.000 1.091 56 I CA 1.261 62.572 61.300 0.020 0.000 1.368 56 I CB -0.696 37.308 38.000 0.007 0.000 1.058 56 I HN 0.243 nan 8.210 nan 0.000 0.410 57 A N 0.332 123.204 122.820 0.086 0.000 1.902 57 A HA -0.276 4.087 4.320 0.072 0.000 0.217 57 A C 2.297 179.927 177.584 0.078 0.000 1.181 57 A CA 2.035 54.116 52.037 0.072 0.000 0.623 57 A CB -0.646 18.384 19.000 0.050 0.000 0.818 57 A HN 0.499 nan 8.150 nan 0.000 0.443 58 E N -1.442 118.825 120.200 0.111 0.000 2.106 58 E HA -0.164 4.229 4.350 0.072 0.000 0.192 58 E C 1.601 178.221 176.600 0.032 0.000 0.984 58 E CA 1.092 57.532 56.400 0.067 0.000 0.806 58 E CB -0.214 29.548 29.700 0.103 0.000 0.750 58 E HN 0.556 nan 8.360 nan 0.000 0.458 59 F N 0.932 120.858 119.950 -0.041 0.000 2.146 59 F HA -0.095 4.476 4.527 0.073 0.000 0.298 59 F C 2.486 178.277 175.800 -0.015 0.000 1.096 59 F CA 0.962 58.977 58.000 0.026 0.000 1.275 59 F CB -0.163 38.952 39.000 0.191 0.000 1.008 59 F HN -0.034 nan 8.300 nan 0.000 0.480 60 R N 0.455 121.063 120.500 0.180 0.000 2.081 60 R HA -0.155 4.228 4.340 0.072 0.000 0.235 60 R C 2.223 178.519 176.300 -0.006 0.000 1.131 60 R CA 1.242 57.398 56.100 0.094 0.000 0.960 60 R CB -0.861 29.485 30.300 0.077 0.000 0.856 60 R HN 0.293 nan 8.270 nan 0.000 0.436 61 K N 0.782 121.148 120.400 -0.057 0.000 2.025 61 K HA -0.103 4.260 4.320 0.072 0.000 0.207 61 K C 2.107 178.580 176.600 -0.212 0.000 1.049 61 K CA 1.285 57.509 56.287 -0.105 0.000 0.933 61 K CB 0.077 32.522 32.500 -0.093 0.000 0.714 61 K HN 0.052 nan 8.250 nan 0.000 0.438 62 R N -0.786 119.452 120.500 -0.437 0.000 2.093 62 R HA 0.038 4.421 4.340 0.072 0.000 0.224 62 R C 0.112 175.992 176.300 -0.699 0.000 1.101 62 R CA 0.619 56.277 56.100 -0.736 0.000 0.979 62 R CB 0.083 29.609 30.300 -1.290 0.000 0.877 62 R HN 0.060 nan 8.270 nan 0.000 0.441 63 F N -1.433 118.479 119.950 -0.064 0.000 2.579 63 F HA 0.451 5.021 4.527 0.071 0.000 0.324 63 F C 0.911 176.710 175.800 -0.002 0.000 1.058 63 F CA -1.780 56.193 58.000 -0.045 0.000 0.944 63 F CB 0.955 39.916 39.000 -0.065 0.000 1.245 63 F HN -0.199 nan 8.300 nan 0.000 0.477 64 G N 0.588 109.506 108.800 0.197 0.000 3.860 64 G HA2 0.435 4.438 3.960 0.072 0.000 0.269 64 G HA3 0.435 4.438 3.960 0.072 0.000 0.269 64 G C -0.685 174.290 174.900 0.125 0.000 1.112 64 G CA -0.374 44.795 45.100 0.116 0.000 1.674 64 G HN 0.847 nan 8.290 nan 0.000 0.628 65 C N 0.166 119.569 119.300 0.172 0.000 2.456 65 C HA 0.778 5.281 4.460 0.072 0.000 0.325 65 C C 0.397 175.463 174.990 0.127 0.000 1.217 65 C CA -1.759 57.349 59.018 0.151 0.000 1.687 65 C CB 1.407 29.265 27.740 0.198 0.000 2.270 65 C HN 0.538 nan 8.230 nan 0.000 0.499 66 R N 2.072 122.623 120.500 0.085 0.000 2.641 66 R HA 0.564 4.947 4.340 0.072 0.000 0.269 66 R C -0.367 175.964 176.300 0.051 0.000 1.074 66 R CA -0.276 55.859 56.100 0.058 0.000 1.133 66 R CB 0.472 30.796 30.300 0.040 0.000 1.029 66 R HN 0.653 nan 8.270 nan 0.000 0.488 67 I N 3.817 124.400 120.570 0.022 0.000 2.418 67 I HA 0.325 4.538 4.170 0.072 0.000 0.287 67 I C -0.035 176.029 176.117 -0.088 0.000 1.008 67 I CA -0.592 60.692 61.300 -0.028 0.000 1.104 67 I CB 1.589 39.573 38.000 -0.027 0.000 1.264 67 I HN 0.504 nan 8.210 nan 0.000 0.438 68 I N 5.237 125.712 120.570 -0.158 0.000 2.328 68 I HA 0.386 4.599 4.170 0.072 0.000 0.287 68 I C 0.572 176.482 176.117 -0.344 0.000 1.012 68 I CA -0.616 60.533 61.300 -0.252 0.000 1.195 68 I CB 1.751 39.543 38.000 -0.345 0.000 1.350 68 I HN 0.625 nan 8.210 nan 0.000 0.464 69 A N 4.649 127.190 122.820 -0.466 0.000 2.376 69 A HA 0.153 4.516 4.320 0.072 0.000 0.298 69 A C -0.009 177.075 177.584 -0.832 0.000 1.271 69 A CA -0.280 51.232 52.037 -0.875 0.000 0.926 69 A CB -0.134 18.067 19.000 -1.332 0.000 1.141 69 A HN 0.675 nan 8.150 nan 0.000 0.539 70 D N 2.953 123.023 120.400 -0.550 0.000 2.517 70 D HA 0.244 4.927 4.640 0.072 0.000 0.220 70 D C -0.284 175.937 176.300 -0.132 0.000 1.158 70 D CA -0.205 53.620 54.000 -0.293 0.000 0.992 70 D CB -0.324 40.371 40.800 -0.175 0.000 1.058 70 D HN 0.330 nan 8.370 nan 0.000 0.516 71 F N 1.450 121.161 119.950 -0.399 0.000 2.695 71 F HA 0.235 4.804 4.527 0.069 0.000 0.303 71 F C 1.196 176.935 175.800 -0.101 0.000 1.091 71 F CA -0.627 57.059 58.000 -0.523 0.000 1.300 71 F CB -0.399 38.313 39.000 -0.480 0.000 1.071 71 F HN 0.216 nan 8.300 nan 0.000 0.578 72 K N 0.957 121.394 120.400 0.063 0.000 3.415 72 K HA -0.174 4.189 4.320 0.072 0.000 0.271 72 K C -0.175 176.524 176.600 0.165 0.000 0.876 72 K CA -0.036 56.264 56.287 0.022 0.000 0.670 72 K CB -1.528 30.991 32.500 0.032 0.000 1.510 72 K HN -0.027 nan 8.250 nan 0.000 0.455 73 V N 0.445 120.433 119.914 0.123 0.000 2.583 73 V HA -0.008 4.155 4.120 0.072 0.000 0.302 73 V C 1.140 177.275 176.094 0.069 0.000 1.033 73 V CA 1.334 63.702 62.300 0.112 0.000 1.194 73 V CB 0.744 32.607 31.823 0.066 0.000 0.879 73 V HN 0.565 nan 8.190 nan 0.000 0.482 74 A N 3.862 126.705 122.820 0.039 0.000 3.106 74 A HA 0.422 4.785 4.320 0.072 0.000 0.227 74 A C -0.126 177.406 177.584 -0.086 0.000 0.920 74 A CA -0.443 51.533 52.037 -0.101 0.000 1.088 74 A CB 0.044 18.959 19.000 -0.141 0.000 1.233 74 A HN 0.734 nan 8.150 nan 0.000 0.503 75 D N 0.022 120.393 120.400 -0.048 0.000 2.650 75 D HA 0.535 5.218 4.640 0.072 0.000 0.255 75 D C 0.469 176.748 176.300 -0.035 0.000 1.135 75 D CA -0.341 53.640 54.000 -0.031 0.000 1.099 75 D CB 1.511 42.304 40.800 -0.011 0.000 1.273 75 D HN 0.459 nan 8.370 nan 0.000 0.628 76 I N -1.939 118.619 120.570 -0.020 0.000 3.004 76 I HA 0.236 4.449 4.170 0.072 0.000 0.287 76 I C -1.829 174.282 176.117 -0.011 0.000 1.144 76 I CA -1.400 59.891 61.300 -0.015 0.000 1.353 76 I CB 0.379 38.374 38.000 -0.009 0.000 1.417 76 I HN 0.108 nan 8.210 nan 0.000 0.602 77 P HA -0.230 nan 4.420 nan 0.000 0.216 77 P C 1.374 178.676 177.300 0.004 0.000 1.157 77 P CA 1.648 64.748 63.100 -0.000 0.000 0.880 77 P CB 0.107 31.808 31.700 0.002 0.000 0.791 78 E N -0.912 119.289 120.200 0.003 0.000 2.085 78 E HA -0.157 4.236 4.350 0.072 0.000 0.194 78 E C 1.813 178.415 176.600 0.004 0.000 0.994 78 E CA 2.064 58.467 56.400 0.004 0.000 0.801 78 E CB -1.220 28.482 29.700 0.002 0.000 0.743 78 E HN 0.107 nan 8.360 nan 0.000 0.453 79 T N 0.506 115.060 114.554 -0.000 0.000 2.857 79 T HA -0.041 4.352 4.350 0.072 0.000 0.266 79 T C 1.471 176.173 174.700 0.003 0.000 1.048 79 T CA 1.014 63.114 62.100 -0.001 0.000 1.139 79 T CB -0.314 68.550 68.868 -0.006 0.000 0.874 79 T HN 0.151 nan 8.240 nan 0.000 0.455 80 N N 1.355 120.057 118.700 0.004 0.000 2.149 80 N HA -0.071 4.712 4.740 0.072 0.000 0.188 80 N C 1.881 177.397 175.510 0.010 0.000 1.019 80 N CA 1.033 54.088 53.050 0.007 0.000 0.857 80 N CB -0.208 38.282 38.487 0.004 0.000 0.997 80 N HN 0.546 nan 8.380 nan 0.000 0.426 81 E N 0.595 120.804 120.200 0.015 0.000 2.051 81 E HA -0.141 4.252 4.350 0.072 0.000 0.192 81 E C 1.737 178.350 176.600 0.020 0.000 0.991 81 E CA 0.996 57.411 56.400 0.025 0.000 0.799 81 E CB -0.014 29.702 29.700 0.027 0.000 0.748 81 E HN 0.394 nan 8.360 nan 0.000 0.449 82 K N 0.515 120.923 120.400 0.014 0.000 2.057 82 K HA -0.121 4.242 4.320 0.072 0.000 0.207 82 K C 2.207 178.810 176.600 0.005 0.000 1.049 82 K CA 1.054 57.348 56.287 0.011 0.000 0.931 82 K CB -0.151 32.353 32.500 0.006 0.000 0.714 82 K HN 0.128 nan 8.250 nan 0.000 0.440 83 I N 0.891 121.463 120.570 0.004 0.000 2.179 83 I HA -0.359 3.854 4.170 0.072 0.000 0.242 83 I C 2.463 178.555 176.117 -0.042 0.000 1.088 83 I CA 1.019 62.327 61.300 0.014 0.000 1.357 83 I CB -0.403 37.624 38.000 0.046 0.000 1.051 83 I HN 0.259 nan 8.210 nan 0.000 0.409 84 C N 0.515 119.756 119.300 -0.099 0.000 2.429 84 C HA -0.125 4.378 4.460 0.072 0.000 0.277 84 C C 2.907 177.731 174.990 -0.277 0.000 1.262 84 C CA 0.699 59.530 59.018 -0.311 0.000 1.733 84 C CB -1.238 26.413 27.740 -0.149 0.000 2.010 84 C HN 0.417 nan 8.230 nan 0.000 0.483 85 R N 1.088 121.570 120.500 -0.029 0.000 2.073 85 R HA -0.122 4.261 4.340 0.072 0.000 0.234 85 R C 2.418 178.742 176.300 0.041 0.000 1.134 85 R CA 1.714 57.854 56.100 0.067 0.000 0.952 85 R CB -0.550 29.789 30.300 0.066 0.000 0.850 85 R HN 0.552 nan 8.270 nan 0.000 0.433 86 A N 0.325 123.151 122.820 0.010 0.000 1.933 86 A HA -0.137 4.226 4.320 0.072 0.000 0.218 86 A C 2.156 179.758 177.584 0.030 0.000 1.175 86 A CA 1.855 53.909 52.037 0.029 0.000 0.628 86 A CB -0.676 18.342 19.000 0.031 0.000 0.814 86 A HN 0.283 nan 8.150 nan 0.000 0.444 87 T N -0.474 114.055 114.554 -0.042 0.000 2.777 87 T HA -0.060 4.333 4.350 0.072 0.000 0.266 87 T C 1.468 176.124 174.700 -0.073 0.000 1.040 87 T CA 1.482 63.533 62.100 -0.080 0.000 1.141 87 T CB -0.379 68.336 68.868 -0.254 0.000 0.868 87 T HN 0.397 nan 8.240 nan 0.000 0.444 88 F N 1.559 121.521 119.950 0.020 0.000 2.259 88 F HA 0.188 4.758 4.527 0.071 0.000 0.298 88 F C 2.261 178.067 175.800 0.010 0.000 1.088 88 F CA 0.161 58.161 58.000 0.001 0.000 1.358 88 F CB -0.554 38.446 39.000 0.000 0.000 1.040 88 F HN 0.072 nan 8.300 nan 0.000 0.505 89 K N 0.644 121.157 120.400 0.188 0.000 2.147 89 K HA -0.116 4.247 4.320 0.072 0.000 0.205 89 K C 2.047 178.702 176.600 0.090 0.000 1.049 89 K CA 1.162 57.519 56.287 0.116 0.000 0.936 89 K CB -0.201 32.350 32.500 0.084 0.000 0.722 89 K HN 0.183 nan 8.250 nan 0.000 0.446 90 A N -0.078 122.795 122.820 0.088 0.000 2.167 90 A HA 0.136 4.499 4.320 0.072 0.000 0.214 90 A C 1.396 179.021 177.584 0.069 0.000 1.151 90 A CA 1.091 53.171 52.037 0.071 0.000 0.735 90 A CB -0.272 18.771 19.000 0.073 0.000 0.802 90 A HN 0.579 nan 8.150 nan 0.000 0.467 91 G N -2.605 106.248 108.800 0.088 0.000 2.175 91 G HA2 0.201 4.204 3.960 0.072 0.000 0.182 91 G HA3 0.201 4.204 3.960 0.072 0.000 0.182 91 G C 0.299 175.245 174.900 0.078 0.000 1.003 91 G CA 0.041 45.187 45.100 0.076 0.000 0.666 91 G HN 1.444 nan 8.290 nan 0.000 0.506 92 A N 0.364 123.244 122.820 0.099 0.000 2.440 92 A HA 0.555 4.918 4.320 0.072 0.000 0.251 92 A C 1.159 178.838 177.584 0.158 0.000 1.089 92 A CA 0.708 52.789 52.037 0.073 0.000 0.779 92 A CB 0.319 19.303 19.000 -0.026 0.000 1.022 92 A HN 0.211 nan 8.150 nan 0.000 0.492 93 D N 0.858 121.304 120.400 0.077 0.000 2.194 93 D HA 0.205 4.888 4.640 0.072 0.000 0.204 93 D C 0.766 177.127 176.300 0.102 0.000 0.964 93 D CA 1.834 55.866 54.000 0.054 0.000 0.846 93 D CB 0.282 41.099 40.800 0.029 0.000 0.962 93 D HN 0.707 nan 8.370 nan 0.000 0.490 94 A N 0.002 122.920 122.820 0.163 0.000 2.609 94 A HA 0.670 5.033 4.320 0.072 0.000 0.291 94 A C -1.529 176.142 177.584 0.144 0.000 1.096 94 A CA -0.588 51.608 52.037 0.264 0.000 0.684 94 A CB 1.917 21.097 19.000 0.299 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.463 121.135 120.570 0.171 0.000 2.769 95 I HA 0.598 4.811 4.170 0.072 0.000 0.298 95 I C -1.485 174.628 176.117 -0.006 0.000 1.128 95 I CA -1.162 60.078 61.300 -0.100 0.000 1.031 95 I CB 1.688 39.538 38.000 -0.250 0.000 1.235 95 I HN 0.615 nan 8.210 nan 0.000 0.423 96 I N 7.048 127.550 120.570 -0.113 0.000 2.359 96 I HA 0.410 4.623 4.170 0.072 0.000 0.294 96 I C -0.741 175.355 176.117 -0.034 0.000 0.987 96 I CA -0.704 60.575 61.300 -0.035 0.000 1.225 96 I CB 1.621 39.558 38.000 -0.105 0.000 1.366 96 I HN 0.180 nan 8.210 nan 0.000 0.466 97 V N 5.237 125.150 119.914 -0.003 0.000 2.680 97 V HA 0.343 4.506 4.120 0.072 0.000 0.309 97 V C -0.035 176.049 176.094 -0.016 0.000 1.052 97 V CA -0.840 61.457 62.300 -0.005 0.000 0.908 97 V CB 1.864 33.696 31.823 0.014 0.000 1.001 97 V HN 0.561 nan 8.190 nan 0.000 0.431 98 H N 2.193 121.243 119.070 -0.033 0.000 2.652 98 H HA 0.258 4.860 4.556 0.076 0.000 0.349 98 H C 0.997 176.260 175.328 -0.108 0.000 1.099 98 H CA 0.841 56.850 56.048 -0.066 0.000 1.417 98 H CB 1.941 31.542 29.762 -0.267 0.000 1.457 98 H HN 0.839 nan 8.280 nan 0.000 0.568 99 G N 2.955 111.861 108.800 0.177 0.000 2.796 99 G HA2 -0.153 3.850 3.960 0.072 0.000 0.210 99 G HA3 -0.153 3.850 3.960 0.072 0.000 0.210 99 G C 1.371 176.333 174.900 0.104 0.000 1.146 99 G CA -0.019 45.149 45.100 0.113 0.000 0.779 99 G HN 0.617 nan 8.290 nan 0.000 0.535 100 F N 2.107 122.130 119.950 0.122 0.000 2.250 100 F HA 0.119 4.687 4.527 0.069 0.000 0.301 100 F C -0.483 175.329 175.800 0.019 0.000 1.077 100 F CA 0.200 58.229 58.000 0.048 0.000 1.348 100 F CB -1.526 37.474 39.000 0.000 0.000 1.040 100 F HN 0.026 nan 8.300 nan 0.000 0.509 101 P HA 0.241 nan 4.420 nan 0.000 0.242 101 P C 0.380 177.657 177.300 -0.038 0.000 1.197 101 P CA 1.234 64.225 63.100 -0.180 0.000 0.765 101 P CB -0.108 31.392 31.700 -0.334 0.000 0.936 102 G N -1.313 107.485 108.800 -0.003 0.000 2.555 102 G HA2 0.073 4.076 3.960 0.072 0.000 0.686 102 G HA3 0.073 4.076 3.960 0.072 0.000 0.686 102 G C 0.718 175.627 174.900 0.014 0.000 1.275 102 G CA -0.479 44.634 45.100 0.021 0.000 0.871 102 G HN 0.076 nan 8.290 nan 0.000 0.603 103 A N -0.177 122.657 122.820 0.024 0.000 1.902 103 A HA 0.051 4.414 4.320 0.072 0.000 0.217 103 A C 2.195 179.787 177.584 0.014 0.000 1.181 103 A CA 2.700 54.751 52.037 0.023 0.000 0.623 103 A CB -0.642 18.374 19.000 0.026 0.000 0.818 103 A HN 1.484 nan 8.150 nan 0.000 0.443 104 D N -0.145 120.261 120.400 0.010 0.000 2.144 104 D HA -0.105 4.578 4.640 0.072 0.000 0.199 104 D C 1.817 178.119 176.300 0.002 0.000 0.984 104 D CA 1.701 55.705 54.000 0.007 0.000 0.834 104 D CB -0.946 39.858 40.800 0.006 0.000 0.955 104 D HN 0.300 nan 8.370 nan 0.000 0.465 105 S N -0.371 115.325 115.700 -0.006 0.000 2.383 105 S HA -0.059 4.454 4.470 0.072 0.000 0.227 105 S C 2.199 176.794 174.600 -0.008 0.000 1.026 105 S CA 0.799 58.990 58.200 -0.016 0.000 0.981 105 S CB -0.182 62.992 63.200 -0.043 0.000 0.818 105 S HN 0.203 nan 8.310 nan 0.000 0.472 106 V N 1.642 121.554 119.914 -0.004 0.000 2.379 106 V HA -0.083 4.080 4.120 0.072 0.000 0.245 106 V C 2.438 178.538 176.094 0.010 0.000 1.044 106 V CA 1.572 63.874 62.300 0.004 0.000 1.036 106 V CB -0.564 31.264 31.823 0.009 0.000 0.664 106 V HN 0.370 nan 8.190 nan 0.000 0.453 107 R N 0.384 120.891 120.500 0.011 0.000 2.105 107 R HA -0.188 4.195 4.340 0.072 0.000 0.239 107 R C 2.267 178.578 176.300 0.019 0.000 1.135 107 R CA 1.646 57.754 56.100 0.013 0.000 0.967 107 R CB -0.414 29.893 30.300 0.013 0.000 0.861 107 R HN 0.496 nan 8.270 nan 0.000 0.442 108 A N 0.244 123.075 122.820 0.018 0.000 1.908 108 A HA -0.194 4.169 4.320 0.072 0.000 0.218 108 A C 2.434 180.042 177.584 0.040 0.000 1.181 108 A CA 1.652 53.703 52.037 0.024 0.000 0.627 108 A CB -0.825 18.185 19.000 0.017 0.000 0.818 108 A HN 0.593 nan 8.150 nan 0.000 0.445 109 C N -0.856 118.469 119.300 0.041 0.000 2.466 109 C HA 0.027 4.530 4.460 0.072 0.000 0.278 109 C C 2.607 177.654 174.990 0.095 0.000 1.288 109 C CA 0.790 59.850 59.018 0.069 0.000 1.722 109 C CB -1.503 26.268 27.740 0.052 0.000 2.017 109 C HN 0.619 nan 8.230 nan 0.000 0.488 110 L N 1.381 122.637 121.223 0.054 0.000 2.083 110 L HA -0.159 4.224 4.340 0.072 0.000 0.209 110 L C 2.371 179.263 176.870 0.036 0.000 1.083 110 L CA 1.346 56.207 54.840 0.036 0.000 0.752 110 L CB -0.756 41.308 42.059 0.008 0.000 0.899 110 L HN 0.423 nan 8.230 nan 0.000 0.433 111 N N -0.220 118.503 118.700 0.038 0.000 2.120 111 N HA -0.140 4.643 4.740 0.072 0.000 0.188 111 N C 1.890 177.429 175.510 0.048 0.000 1.024 111 N CA 1.240 54.309 53.050 0.032 0.000 0.852 111 N CB -0.460 38.044 38.487 0.028 0.000 1.003 111 N HN 0.120 nan 8.380 nan 0.000 0.424 112 V N 1.618 121.585 119.914 0.090 0.000 2.358 112 V HA -0.155 4.008 4.120 0.072 0.000 0.246 112 V C 2.438 178.616 176.094 0.141 0.000 1.047 112 V CA 1.701 64.084 62.300 0.138 0.000 1.035 112 V CB -0.972 30.970 31.823 0.199 0.000 0.658 112 V HN 0.282 nan 8.190 nan 0.000 0.452 113 A N 0.076 122.990 122.820 0.157 0.000 1.908 113 A HA -0.270 4.093 4.320 0.072 0.000 0.218 113 A C 2.194 179.692 177.584 -0.142 0.000 1.181 113 A CA 2.155 54.151 52.037 -0.068 0.000 0.627 113 A CB -0.496 18.513 19.000 0.016 0.000 0.818 113 A HN 0.570 nan 8.150 nan 0.000 0.445 114 E N 0.885 121.051 120.200 -0.056 0.000 2.051 114 E HA -0.226 4.167 4.350 0.072 0.000 0.192 114 E C 1.981 178.546 176.600 -0.059 0.000 0.991 114 E CA 1.906 58.271 56.400 -0.059 0.000 0.799 114 E CB -0.413 29.269 29.700 -0.030 0.000 0.748 114 E HN 0.814 nan 8.360 nan 0.000 0.449 115 E N -0.482 119.699 120.200 -0.032 0.000 2.208 115 E HA -0.140 4.253 4.350 0.072 0.000 0.193 115 E C 1.743 178.318 176.600 -0.040 0.000 0.988 115 E CA 1.053 57.438 56.400 -0.024 0.000 0.828 115 E CB -0.253 29.449 29.700 0.003 0.000 0.763 115 E HN 0.329 nan 8.360 nan 0.000 0.478 116 M N 0.289 119.846 119.600 -0.073 0.000 2.428 116 M HA 0.228 4.751 4.480 0.072 0.000 0.239 116 M C 0.848 177.031 176.300 -0.195 0.000 1.121 116 M CA 0.555 55.791 55.300 -0.107 0.000 1.019 116 M CB 0.964 33.520 32.600 -0.073 0.000 1.485 116 M HN 0.336 nan 8.290 nan 0.000 0.484 117 G N 2.189 110.873 108.800 -0.193 0.000 2.246 117 G HA2 -0.211 3.792 3.960 0.072 0.000 0.273 117 G HA3 -0.211 3.792 3.960 0.072 0.000 0.273 117 G C -0.080 174.654 174.900 -0.277 0.000 1.055 117 G CA 0.037 45.024 45.100 -0.189 0.000 0.851 117 G HN 0.348 nan 8.290 nan 0.000 0.500 118 R N -0.795 119.436 120.500 -0.448 0.000 3.076 118 R HA 0.750 5.133 4.340 0.072 0.000 0.239 118 R C -0.193 175.899 176.300 -0.348 0.000 1.392 118 R CA -0.823 54.947 56.100 -0.550 0.000 1.044 118 R CB 0.683 30.195 30.300 -1.313 0.000 1.389 118 R HN 0.289 nan 8.270 nan 0.000 0.498 119 E N 0.496 120.586 120.200 -0.183 0.000 2.277 119 E HA 0.453 4.846 4.350 0.072 0.000 0.266 119 E C -0.889 175.809 176.600 0.162 0.000 0.901 119 E CA -0.927 55.462 56.400 -0.017 0.000 0.782 119 E CB 2.807 32.517 29.700 0.017 0.000 1.228 119 E HN 0.087 nan 8.360 nan 0.000 0.424 120 V N 2.656 122.618 119.914 0.080 0.000 2.495 120 V HA 0.414 4.577 4.120 0.072 0.000 0.298 120 V C -0.774 175.323 176.094 0.006 0.000 1.031 120 V CA -0.594 61.780 62.300 0.123 0.000 0.871 120 V CB 0.950 32.806 31.823 0.054 0.000 0.988 120 V HN 0.501 nan 8.190 nan 0.000 0.432 121 F N 4.495 124.413 119.950 -0.053 0.000 2.458 121 F HA 0.576 5.144 4.527 0.069 0.000 0.336 121 F C -0.170 175.561 175.800 -0.115 0.000 1.114 121 F CA -0.630 57.319 58.000 -0.085 0.000 0.987 121 F CB 1.851 40.835 39.000 -0.026 0.000 1.130 121 F HN 0.307 nan 8.300 nan 0.000 0.458 122 L N 5.708 126.879 121.223 -0.087 0.000 2.257 122 L HA 0.480 4.863 4.340 0.072 0.000 0.290 122 L C -1.034 175.893 176.870 0.095 0.000 1.044 122 L CA -0.689 54.129 54.840 -0.038 0.000 0.810 122 L CB 0.879 42.852 42.059 -0.144 0.000 1.193 122 L HN 0.520 nan 8.230 nan 0.000 0.425 123 L N 5.608 126.881 121.223 0.085 0.000 2.315 123 L HA 0.396 4.779 4.340 0.072 0.000 0.283 123 L C 0.964 177.946 176.870 0.187 0.000 1.089 123 L CA 0.767 55.666 54.840 0.099 0.000 0.833 123 L CB 0.762 42.781 42.059 -0.066 0.000 1.170 123 L HN 0.943 nan 8.230 nan 0.000 0.442 124 T N 1.123 115.800 114.554 0.206 0.000 3.397 124 T HA 0.191 4.584 4.350 0.072 0.000 0.197 124 T C 0.489 175.309 174.700 0.201 0.000 0.837 124 T CA -0.080 62.145 62.100 0.208 0.000 2.001 124 T CB -0.345 68.627 68.868 0.175 0.000 1.845 124 T HN 0.577 nan 8.240 nan 0.000 0.444 125 E N 0.311 120.598 120.200 0.145 0.000 2.277 125 E HA 0.458 4.851 4.350 0.072 0.000 0.274 125 E C -0.711 175.974 176.600 0.140 0.000 1.022 125 E CA -0.497 55.979 56.400 0.126 0.000 0.853 125 E CB 0.953 30.693 29.700 0.065 0.000 1.086 125 E HN 0.413 nan 8.360 nan 0.000 0.397 126 M N 1.513 121.209 119.600 0.159 0.000 2.471 126 M HA 0.126 4.649 4.480 0.072 0.000 0.309 126 M C 1.206 177.594 176.300 0.146 0.000 1.186 126 M CA -0.346 55.080 55.300 0.210 0.000 1.008 126 M CB 1.628 34.464 32.600 0.394 0.000 1.551 126 M HN 0.647 nan 8.290 nan 0.000 0.477 127 S N -1.064 114.754 115.700 0.198 0.000 2.501 127 S HA -0.002 4.511 4.470 0.072 0.000 0.220 127 S C 0.609 175.286 174.600 0.129 0.000 0.997 127 S CA -0.054 58.224 58.200 0.130 0.000 0.919 127 S CB -0.475 62.792 63.200 0.112 0.000 0.778 127 S HN 0.768 nan 8.310 nan 0.000 0.523 128 H N 0.911 120.004 119.070 0.039 0.000 2.546 128 H HA 0.428 5.027 4.556 0.072 0.000 0.365 128 H C -2.335 173.003 175.328 0.016 0.000 1.220 128 H CA -1.903 54.163 56.048 0.029 0.000 1.386 128 H CB -0.392 29.393 29.762 0.039 0.000 1.510 128 H HN -0.088 nan 8.280 nan 0.000 0.591 129 P HA -0.120 nan 4.420 nan 0.000 0.216 129 P C 1.743 178.908 177.300 -0.225 0.000 1.153 129 P CA 2.412 65.446 63.100 -0.111 0.000 0.858 129 P CB -0.397 31.290 31.700 -0.022 0.000 0.789 130 G N -0.110 108.551 108.800 -0.230 0.000 2.479 130 G HA2 -0.249 3.754 3.960 0.072 0.000 0.220 130 G HA3 -0.249 3.754 3.960 0.072 0.000 0.220 130 G C 1.578 176.265 174.900 -0.355 0.000 1.115 130 G CA 0.764 45.747 45.100 -0.195 0.000 0.757 130 G HN 0.353 nan 8.290 nan 0.000 0.560 131 A N 0.756 123.143 122.820 -0.722 0.000 2.070 131 A HA -0.015 4.348 4.320 0.072 0.000 0.220 131 A C 2.087 179.547 177.584 -0.208 0.000 1.159 131 A CA 1.677 53.481 52.037 -0.388 0.000 0.656 131 A CB -0.272 18.518 19.000 -0.349 0.000 0.800 131 A HN 0.499 nan 8.150 nan 0.000 0.453 132 E N -0.709 119.358 120.200 -0.221 0.000 2.274 132 E HA -0.105 4.288 4.350 0.072 0.000 0.194 132 E C 1.889 178.352 176.600 -0.229 0.000 0.996 132 E CA 0.895 57.190 56.400 -0.175 0.000 0.840 132 E CB -0.223 29.387 29.700 -0.151 0.000 0.772 132 E HN 0.695 nan 8.360 nan 0.000 0.491 133 M N -0.680 118.722 119.600 -0.331 0.000 2.099 133 M HA -0.108 4.415 4.480 0.072 0.000 0.262 133 M C 1.102 176.899 176.300 -0.838 0.000 1.067 133 M CA 1.729 56.640 55.300 -0.648 0.000 1.124 133 M CB 0.075 32.168 32.600 -0.845 0.000 1.353 133 M HN 0.128 nan 8.290 nan 0.000 0.410 134 F N -2.028 117.869 119.950 -0.088 0.000 2.570 134 F HA 0.254 4.784 4.527 0.006 0.000 0.290 134 F C 1.764 177.513 175.800 -0.085 0.000 0.910 134 F CA -0.340 57.604 58.000 -0.093 0.000 1.119 134 F CB -0.291 38.627 39.000 -0.138 0.000 0.922 134 F HN -0.130 nan 8.300 nan 0.000 0.703 135 I N 0.530 121.152 120.570 0.086 0.000 2.179 135 I HA -0.298 3.915 4.170 0.072 0.000 0.242 135 I C 2.565 178.713 176.117 0.052 0.000 1.088 135 I CA 1.629 62.967 61.300 0.062 0.000 1.357 135 I CB -0.408 37.636 38.000 0.073 0.000 1.051 135 I HN 0.250 nan 8.210 nan 0.000 0.409 136 Q N 1.002 120.806 119.800 0.005 0.000 2.077 136 Q HA -0.213 4.170 4.340 0.072 0.000 0.206 136 Q C 2.201 178.205 176.000 0.007 0.000 0.989 136 Q CA 2.080 57.880 55.803 -0.005 0.000 0.853 136 Q CB -0.358 28.354 28.738 -0.043 0.000 0.907 136 Q HN 0.578 nan 8.270 nan 0.000 0.418 137 G N -0.559 108.245 108.800 0.008 0.000 2.470 137 G HA2 -0.132 3.871 3.960 0.072 0.000 0.220 137 G HA3 -0.132 3.871 3.960 0.072 0.000 0.220 137 G C 1.137 176.059 174.900 0.038 0.000 1.121 137 G CA 0.747 45.858 45.100 0.017 0.000 0.766 137 G HN 0.468 nan 8.290 nan 0.000 0.553 138 A N -0.002 122.853 122.820 0.059 0.000 2.343 138 A HA 0.705 5.068 4.320 0.072 0.000 0.223 138 A C 2.465 180.097 177.584 0.081 0.000 1.214 138 A CA 1.198 53.279 52.037 0.074 0.000 0.900 138 A CB -0.106 18.954 19.000 0.099 0.000 0.942 138 A HN 0.489 nan 8.150 nan 0.000 0.507 139 A N 1.057 123.921 122.820 0.073 0.000 1.892 139 A HA -0.245 4.118 4.320 0.072 0.000 0.218 139 A C 1.695 179.312 177.584 0.055 0.000 1.188 139 A CA 2.145 54.228 52.037 0.076 0.000 0.631 139 A CB -0.588 18.446 19.000 0.056 0.000 0.822 139 A HN 0.410 nan 8.150 nan 0.000 0.447 140 D N -0.895 119.522 120.400 0.028 0.000 2.117 140 D HA -0.149 4.534 4.640 0.072 0.000 0.197 140 D C 1.908 178.223 176.300 0.025 0.000 0.987 140 D CA 1.517 55.523 54.000 0.010 0.000 0.829 140 D CB -0.367 40.431 40.800 -0.003 0.000 0.961 140 D HN 0.735 nan 8.370 nan 0.000 0.460 141 E N 0.023 120.246 120.200 0.039 0.000 2.106 141 E HA -0.097 4.296 4.350 0.072 0.000 0.192 141 E C 2.242 178.883 176.600 0.068 0.000 0.984 141 E CA 0.355 56.784 56.400 0.047 0.000 0.806 141 E CB -0.002 29.727 29.700 0.048 0.000 0.750 141 E HN 0.238 nan 8.360 nan 0.000 0.458 142 I N 0.829 121.453 120.570 0.090 0.000 2.226 142 I HA -0.261 3.952 4.170 0.072 0.000 0.245 142 I C 2.532 178.729 176.117 0.134 0.000 1.100 142 I CA 1.004 62.376 61.300 0.121 0.000 1.374 142 I CB -0.294 37.801 38.000 0.157 0.000 1.057 142 I HN 0.167 nan 8.210 nan 0.000 0.413 143 A N 0.642 123.527 122.820 0.108 0.000 1.902 143 A HA -0.242 4.121 4.320 0.072 0.000 0.217 143 A C 2.416 180.043 177.584 0.072 0.000 1.181 143 A CA 1.707 53.798 52.037 0.091 0.000 0.623 143 A CB -0.619 18.367 19.000 -0.022 0.000 0.818 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 R N -0.907 119.618 120.500 0.043 0.000 2.096 144 R HA -0.116 4.267 4.340 0.072 0.000 0.235 144 R C 2.261 178.600 176.300 0.064 0.000 1.127 144 R CA 1.723 57.844 56.100 0.035 0.000 0.968 144 R CB -0.316 29.997 30.300 0.023 0.000 0.861 144 R HN 0.648 nan 8.270 nan 0.000 0.440 145 M N -0.372 119.275 119.600 0.078 0.000 2.117 145 M HA -0.092 4.430 4.480 0.072 0.000 0.262 145 M C 1.943 178.303 176.300 0.100 0.000 1.065 145 M CA 2.242 57.589 55.300 0.078 0.000 1.114 145 M CB -0.365 32.282 32.600 0.078 0.000 1.361 145 M HN 0.300 nan 8.290 nan 0.000 0.408 146 G N -0.143 108.752 108.800 0.158 0.000 2.446 146 G HA2 -0.187 3.816 3.960 0.072 0.000 0.217 146 G HA3 -0.187 3.816 3.960 0.072 0.000 0.217 146 G C 1.330 176.357 174.900 0.211 0.000 1.168 146 G CA 1.141 46.364 45.100 0.206 0.000 0.771 146 G HN 0.412 nan 8.290 nan 0.000 0.551 147 V N 1.254 121.296 119.914 0.212 0.000 2.343 147 V HA -0.191 3.972 4.120 0.072 0.000 0.247 147 V C 2.449 178.597 176.094 0.089 0.000 1.051 147 V CA 2.345 64.735 62.300 0.150 0.000 1.036 147 V CB -0.504 31.361 31.823 0.070 0.000 0.654 147 V HN 0.458 nan 8.190 nan 0.000 0.451 148 D N -0.212 120.230 120.400 0.070 0.000 2.178 148 D HA -0.131 4.552 4.640 0.072 0.000 0.201 148 D C 1.829 178.154 176.300 0.042 0.000 0.980 148 D CA 1.069 55.097 54.000 0.047 0.000 0.842 148 D CB -0.116 40.708 40.800 0.040 0.000 0.948 148 D HN 0.420 nan 8.370 nan 0.000 0.472 149 L N -1.264 119.987 121.223 0.048 0.000 2.554 149 L HA 0.244 4.627 4.340 0.072 0.000 0.226 149 L C 1.646 178.529 176.870 0.022 0.000 1.137 149 L CA 0.522 55.380 54.840 0.031 0.000 0.863 149 L CB -0.001 42.075 42.059 0.028 0.000 0.985 149 L HN 0.312 nan 8.230 nan 0.000 0.451 150 G N -0.075 108.746 108.800 0.035 0.000 2.141 150 G HA2 -0.235 3.768 3.960 0.072 0.000 0.231 150 G HA3 -0.235 3.768 3.960 0.072 0.000 0.231 150 G C 0.239 175.140 174.900 0.001 0.000 0.984 150 G CA -0.067 45.046 45.100 0.022 0.000 0.660 150 G HN 0.063 nan 8.290 nan 0.000 0.525 151 V N 0.545 120.455 119.914 -0.007 0.000 2.599 151 V HA 0.215 4.378 4.120 0.072 0.000 0.300 151 V C 1.466 177.497 176.094 -0.103 0.000 1.034 151 V CA 1.396 63.611 62.300 -0.142 0.000 1.115 151 V CB 1.332 32.982 31.823 -0.288 0.000 0.934 151 V HN 0.453 nan 8.190 nan 0.000 0.485 152 K N 2.367 122.653 120.400 -0.190 0.000 2.399 152 K HA 0.242 4.605 4.320 0.072 0.000 0.196 152 K C 0.103 176.641 176.600 -0.103 0.000 1.103 152 K CA 0.000 56.258 56.287 -0.050 0.000 0.986 152 K CB 0.418 32.879 32.500 -0.066 0.000 0.952 152 K HN 0.602 nan 8.250 nan 0.000 0.541 153 N N 0.609 119.016 118.700 -0.488 0.000 2.321 153 N HA 0.309 5.092 4.740 0.072 0.000 0.299 153 N C -1.215 173.882 175.510 -0.689 0.000 1.048 153 N CA -0.301 52.382 53.050 -0.612 0.000 0.836 153 N CB 1.422 39.005 38.487 -1.507 0.000 1.269 153 N HN -0.074 nan 8.380 nan 0.000 0.486 154 Y N -0.637 119.627 120.300 -0.059 0.000 2.609 154 Y HA 0.546 5.136 4.550 0.067 0.000 0.342 154 Y C -0.243 175.767 175.900 0.182 0.000 1.058 154 Y CA -1.029 57.118 58.100 0.078 0.000 1.055 154 Y CB 1.855 40.336 38.460 0.034 0.000 1.292 154 Y HN 0.070 nan 8.280 nan 0.000 0.476 155 V N 1.259 121.361 119.914 0.313 0.000 2.531 155 V HA 0.881 5.044 4.120 0.072 0.000 0.301 155 V C -0.160 176.029 176.094 0.159 0.000 1.034 155 V CA -0.584 61.840 62.300 0.207 0.000 0.865 155 V CB 1.440 33.353 31.823 0.151 0.000 0.995 155 V HN 0.927 nan 8.190 nan 0.000 0.424 156 G N 4.187 113.054 108.800 0.112 0.000 2.619 156 G HA2 0.780 4.783 3.960 0.072 0.000 0.296 156 G HA3 0.780 4.783 3.960 0.072 0.000 0.296 156 G C -3.237 171.704 174.900 0.068 0.000 1.334 156 G CA -1.633 43.517 45.100 0.083 0.000 0.934 156 G HN 0.487 nan 8.290 nan 0.000 0.476 157 P HA 0.141 nan 4.420 nan 0.000 0.282 157 P C 0.653 177.983 177.300 0.049 0.000 1.262 157 P CA -0.005 63.128 63.100 0.056 0.000 0.773 157 P CB 2.045 33.775 31.700 0.051 0.000 0.879 158 S N 2.917 118.648 115.700 0.052 0.000 2.453 158 S HA -0.088 4.425 4.470 0.072 0.000 0.231 158 S C 1.629 176.257 174.600 0.047 0.000 1.005 158 S CA 1.755 59.988 58.200 0.054 0.000 0.949 158 S CB -0.931 62.294 63.200 0.042 0.000 0.774 158 S HN 0.614 nan 8.310 nan 0.000 0.510 159 T N -0.426 114.151 114.554 0.038 0.000 3.072 159 T HA 0.141 4.534 4.350 0.072 0.000 0.266 159 T C 0.804 175.515 174.700 0.019 0.000 1.127 159 T CA 0.284 62.401 62.100 0.028 0.000 1.107 159 T CB -0.258 68.627 68.868 0.028 0.000 0.910 159 T HN 0.311 nan 8.240 nan 0.000 0.513 160 R N 1.121 121.632 120.500 0.018 0.000 2.547 160 R HA 0.275 4.658 4.340 0.072 0.000 0.280 160 R C -2.510 173.789 176.300 -0.001 0.000 1.630 160 R CA -1.832 54.269 56.100 0.002 0.000 1.470 160 R CB 1.364 31.655 30.300 -0.015 0.000 1.178 160 R HN 0.147 nan 8.270 nan 0.000 0.591 161 P HA -0.302 nan 4.420 nan 0.000 0.216 161 P C 1.401 178.652 177.300 -0.081 0.000 1.154 161 P CA 1.400 64.537 63.100 0.062 0.000 0.865 161 P CB 0.294 32.071 31.700 0.127 0.000 0.789 162 E N -0.109 120.047 120.200 -0.073 0.000 2.077 162 E HA -0.220 4.173 4.350 0.072 0.000 0.193 162 E C 1.838 178.335 176.600 -0.171 0.000 0.989 162 E CA 1.368 57.693 56.400 -0.124 0.000 0.800 162 E CB -0.806 28.853 29.700 -0.068 0.000 0.746 162 E HN 0.174 nan 8.360 nan 0.000 0.452 163 R N 0.355 120.783 120.500 -0.121 0.000 2.090 163 R HA 0.029 4.412 4.340 0.072 0.000 0.228 163 R C 2.546 178.756 176.300 -0.149 0.000 1.110 163 R CA 0.719 56.753 56.100 -0.110 0.000 0.973 163 R CB -1.061 29.203 30.300 -0.060 0.000 0.869 163 R HN 0.254 nan 8.270 nan 0.000 0.440 164 L N 0.968 122.095 121.223 -0.160 0.000 2.083 164 L HA -0.090 4.293 4.340 0.072 0.000 0.209 164 L C 2.407 179.040 176.870 -0.394 0.000 1.083 164 L CA 1.737 56.478 54.840 -0.165 0.000 0.752 164 L CB -0.711 41.328 42.059 -0.035 0.000 0.899 164 L HN 0.094 nan 8.230 nan 0.000 0.433 165 S N -0.859 114.377 115.700 -0.773 0.000 2.368 165 S HA -0.246 4.267 4.470 0.072 0.000 0.225 165 S C 2.281 176.598 174.600 -0.472 0.000 1.030 165 S CA 1.373 58.899 58.200 -1.124 0.000 0.999 165 S CB -0.326 62.145 63.200 -1.215 0.000 0.844 165 S HN 0.490 nan 8.310 nan 0.000 0.459 166 R N 1.061 121.374 120.500 -0.311 0.000 2.081 166 R HA 0.137 4.520 4.340 0.072 0.000 0.235 166 R C 2.189 178.395 176.300 -0.156 0.000 1.131 166 R CA 1.555 57.544 56.100 -0.185 0.000 0.960 166 R CB -1.024 29.197 30.300 -0.133 0.000 0.856 166 R HN 0.518 nan 8.270 nan 0.000 0.436 167 L N 0.122 121.251 121.223 -0.157 0.000 2.046 167 L HA -0.136 4.247 4.340 0.072 0.000 0.208 167 L C 2.564 179.334 176.870 -0.167 0.000 1.077 167 L CA 1.630 56.385 54.840 -0.140 0.000 0.747 167 L CB -0.490 41.509 42.059 -0.100 0.000 0.896 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 R N 0.844 121.255 120.500 -0.147 0.000 2.081 168 R HA -0.175 4.208 4.340 0.072 0.000 0.235 168 R C 1.966 178.210 176.300 -0.093 0.000 1.131 168 R CA 1.650 57.692 56.100 -0.096 0.000 0.960 168 R CB -0.408 29.888 30.300 -0.007 0.000 0.856 168 R HN 0.404 nan 8.270 nan 0.000 0.436 169 E N -0.042 120.098 120.200 -0.100 0.000 2.051 169 E HA -0.174 4.219 4.350 0.072 0.000 0.192 169 E C 2.096 178.646 176.600 -0.083 0.000 0.991 169 E CA 1.707 58.063 56.400 -0.073 0.000 0.799 169 E CB -0.248 29.408 29.700 -0.073 0.000 0.748 169 E HN 0.372 nan 8.360 nan 0.000 0.449 170 I N 1.591 122.096 120.570 -0.108 0.000 2.163 170 I HA -0.256 3.957 4.170 0.072 0.000 0.243 170 I C 2.657 178.687 176.117 -0.145 0.000 1.085 170 I CA 1.178 62.412 61.300 -0.111 0.000 1.347 170 I CB -0.422 37.509 38.000 -0.115 0.000 1.044 170 I HN 0.206 nan 8.210 nan 0.000 0.408 171 I N -1.083 119.344 120.570 -0.239 0.000 3.059 171 I HA 0.300 4.513 4.170 0.072 0.000 0.270 171 I C 1.036 177.073 176.117 -0.135 0.000 1.238 171 I CA 0.444 61.559 61.300 -0.307 0.000 1.478 171 I CB -0.800 36.774 38.000 -0.710 0.000 1.097 171 I HN 0.250 nan 8.210 nan 0.000 0.455 172 G N 1.654 110.402 108.800 -0.088 0.000 2.730 172 G HA2 -0.195 3.808 3.960 0.072 0.000 0.686 172 G HA3 -0.195 3.808 3.960 0.072 0.000 0.686 172 G C 0.024 174.921 174.900 -0.006 0.000 1.343 172 G CA -0.091 44.990 45.100 -0.031 0.000 0.826 172 G HN 0.263 nan 8.290 nan 0.000 0.582 173 Q N -0.084 119.726 119.800 0.016 0.000 2.291 173 Q HA -0.039 4.344 4.340 0.072 0.000 0.205 173 Q C 1.888 177.920 176.000 0.053 0.000 0.970 173 Q CA 1.854 57.678 55.803 0.035 0.000 0.876 173 Q CB -0.067 28.692 28.738 0.035 0.000 0.935 173 Q HN 0.686 nan 8.270 nan 0.000 0.455 174 D N 0.296 120.726 120.400 0.050 0.000 2.277 174 D HA 0.005 4.688 4.640 0.072 0.000 0.208 174 D C 0.304 176.664 176.300 0.101 0.000 0.962 174 D CA 0.301 54.341 54.000 0.066 0.000 0.865 174 D CB 0.165 40.994 40.800 0.048 0.000 0.939 174 D HN -0.023 nan 8.370 nan 0.000 0.510 175 S N 0.099 115.864 115.700 0.107 0.000 2.593 175 S HA 0.176 4.689 4.470 0.072 0.000 0.269 175 S C -0.128 174.615 174.600 0.238 0.000 1.334 175 S CA -0.508 57.800 58.200 0.181 0.000 1.015 175 S CB 0.661 63.969 63.200 0.181 0.000 0.912 175 S HN 0.058 nan 8.310 nan 0.000 0.541 176 F N 2.275 122.277 119.950 0.087 0.000 2.408 176 F HA 0.629 5.199 4.527 0.072 0.000 0.344 176 F C -0.670 175.219 175.800 0.147 0.000 1.112 176 F CA -1.130 56.913 58.000 0.073 0.000 1.096 176 F CB 0.851 39.845 39.000 -0.009 0.000 1.129 176 F HN 0.316 nan 8.300 nan 0.000 0.486 177 L N 8.492 129.522 121.223 -0.322 0.000 2.406 177 L HA 0.613 4.996 4.340 0.072 0.000 0.272 177 L C -1.174 175.534 176.870 -0.271 0.000 0.980 177 L CA -0.655 54.102 54.840 -0.138 0.000 0.831 177 L CB 1.434 43.474 42.059 -0.032 0.000 1.253 177 L HN 0.558 nan 8.230 nan 0.000 0.406 178 I N 0.900 121.432 120.570 -0.064 0.000 2.693 178 I HA 0.822 5.035 4.170 0.072 0.000 0.303 178 I C -0.633 175.492 176.117 0.015 0.000 1.025 178 I CA -0.551 60.715 61.300 -0.056 0.000 1.086 178 I CB 2.164 40.171 38.000 0.011 0.000 1.268 178 I HN 0.616 nan 8.210 nan 0.000 0.440 179 S N 5.922 121.625 115.700 0.004 0.000 2.672 179 S HA 0.649 5.162 4.470 0.072 0.000 0.291 179 S C -2.781 171.832 174.600 0.023 0.000 1.145 179 S CA -1.138 57.079 58.200 0.028 0.000 1.013 179 S CB 1.739 64.962 63.200 0.038 0.000 1.017 179 S HN 0.661 nan 8.310 nan 0.000 0.487 180 P HA 0.594 nan 4.420 nan 0.000 0.283 180 P C 0.519 177.840 177.300 0.035 0.000 1.278 180 P CA 0.042 63.158 63.100 0.027 0.000 0.834 180 P CB 1.267 32.984 31.700 0.029 0.000 1.150 181 G N -1.374 107.443 108.800 0.028 0.000 2.184 181 G HA2 -0.149 3.854 3.960 0.072 0.000 0.206 181 G HA3 -0.149 3.854 3.960 0.072 0.000 0.206 181 G C -0.234 174.675 174.900 0.015 0.000 0.995 181 G CA -0.204 44.914 45.100 0.029 0.000 0.651 181 G HN 0.483 nan 8.290 nan 0.000 0.511 182 V N 1.036 120.954 119.914 0.006 0.000 2.530 182 V HA 0.621 4.784 4.120 0.072 0.000 0.282 182 V C 1.579 177.661 176.094 -0.020 0.000 1.048 182 V CA 1.397 63.694 62.300 -0.004 0.000 0.997 182 V CB 0.551 32.370 31.823 -0.007 0.000 0.987 182 V HN 1.983 nan 8.190 nan 0.000 0.477 183 G N 4.800 113.586 108.800 -0.024 0.000 2.972 183 G HA2 -0.189 3.814 3.960 0.072 0.000 0.265 183 G HA3 -0.189 3.814 3.960 0.072 0.000 0.265 183 G C 1.139 176.017 174.900 -0.037 0.000 1.506 183 G CA 0.302 45.380 45.100 -0.038 0.000 1.016 183 G HN 1.351 nan 8.290 nan 0.000 0.563 184 A N -0.117 122.672 122.820 -0.051 0.000 1.948 184 A HA -0.046 4.317 4.320 0.072 0.000 0.220 184 A C 2.205 179.778 177.584 -0.019 0.000 1.177 184 A CA 2.620 54.630 52.037 -0.045 0.000 0.636 184 A CB -0.541 18.420 19.000 -0.065 0.000 0.815 184 A HN 0.765 nan 8.150 nan 0.000 0.449 185 Q N -2.187 117.608 119.800 -0.007 0.000 2.403 185 Q HA 0.279 4.662 4.340 0.072 0.000 0.203 185 Q C 1.199 177.204 176.000 0.008 0.000 0.932 185 Q CA 0.414 56.223 55.803 0.010 0.000 0.945 185 Q CB 0.239 28.992 28.738 0.026 0.000 1.045 185 Q HN 0.906 nan 8.270 nan 0.000 0.511 186 G N 0.208 109.008 108.800 -0.000 0.000 2.195 186 G HA2 -0.216 3.787 3.960 0.072 0.000 0.224 186 G HA3 -0.216 3.787 3.960 0.072 0.000 0.224 186 G C 0.399 175.301 174.900 0.003 0.000 0.990 186 G CA -0.439 44.661 45.100 0.000 0.000 0.639 186 G HN 0.509 nan 8.290 nan 0.000 0.514 187 G N 0.118 108.922 108.800 0.007 0.000 2.441 187 G HA2 0.439 4.442 3.960 0.072 0.000 0.243 187 G HA3 0.439 4.442 3.960 0.072 0.000 0.243 187 G C -0.403 174.499 174.900 0.004 0.000 1.281 187 G CA 0.678 45.785 45.100 0.012 0.000 0.854 187 G HN 0.436 nan 8.290 nan 0.000 0.560 188 D N 1.870 122.274 120.400 0.007 0.000 2.232 188 D HA 0.380 5.063 4.640 0.072 0.000 0.242 188 D C -1.310 174.985 176.300 -0.008 0.000 1.093 188 D CA -1.750 52.248 54.000 -0.004 0.000 0.845 188 D CB 2.064 42.862 40.800 -0.004 0.000 1.124 188 D HN 0.030 nan 8.370 nan 0.000 0.467 189 P HA -0.084 nan 4.420 nan 0.000 0.213 189 P C 1.319 178.601 177.300 -0.031 0.000 1.170 189 P CA 1.395 64.482 63.100 -0.021 0.000 0.902 189 P CB 0.067 31.751 31.700 -0.026 0.000 0.789 190 G N -0.148 108.630 108.800 -0.037 0.000 2.459 190 G HA2 -0.283 3.720 3.960 0.072 0.000 0.217 190 G HA3 -0.283 3.720 3.960 0.072 0.000 0.217 190 G C 1.492 176.345 174.900 -0.079 0.000 1.183 190 G CA 0.891 45.959 45.100 -0.053 0.000 0.776 190 G HN 0.285 nan 8.290 nan 0.000 0.552 191 E N -0.280 119.884 120.200 -0.061 0.000 2.085 191 E HA -0.110 4.283 4.350 0.072 0.000 0.194 191 E C 2.803 179.351 176.600 -0.087 0.000 0.994 191 E CA 1.488 57.843 56.400 -0.074 0.000 0.801 191 E CB -0.196 29.499 29.700 -0.009 0.000 0.743 191 E HN 0.368 nan 8.360 nan 0.000 0.453 192 T N 1.422 115.963 114.554 -0.021 0.000 2.788 192 T HA -0.091 4.302 4.350 0.072 0.000 0.268 192 T C 1.764 176.445 174.700 -0.032 0.000 1.044 192 T CA 0.713 62.829 62.100 0.028 0.000 1.139 192 T CB -0.095 68.792 68.868 0.032 0.000 0.867 192 T HN 0.113 nan 8.240 nan 0.000 0.454 193 L N 0.616 121.791 121.223 -0.080 0.000 2.622 193 L HA 0.073 4.456 4.340 0.072 0.000 0.233 193 L C 2.515 179.272 176.870 -0.187 0.000 1.156 193 L CA 0.539 55.322 54.840 -0.095 0.000 0.866 193 L CB -0.381 41.638 42.059 -0.068 0.000 0.980 193 L HN 0.183 nan 8.230 nan 0.000 0.448 194 R N -0.812 119.462 120.500 -0.376 0.000 2.148 194 R HA -0.050 4.333 4.340 0.072 0.000 0.223 194 R C 1.346 177.217 176.300 -0.715 0.000 1.088 194 R CA 1.180 56.889 56.100 -0.652 0.000 0.985 194 R CB 0.067 29.720 30.300 -1.079 0.000 0.880 194 R HN 0.286 nan 8.270 nan 0.000 0.451 195 F N -0.912 119.025 119.950 -0.022 0.000 2.640 195 F HA 0.372 4.945 4.527 0.076 0.000 0.285 195 F C 0.892 176.666 175.800 -0.043 0.000 1.031 195 F CA -0.703 57.279 58.000 -0.029 0.000 1.240 195 F CB -0.228 38.755 39.000 -0.028 0.000 1.011 195 F HN -0.191 nan 8.300 nan 0.000 0.656 196 A N 0.638 123.518 122.820 0.100 0.000 2.316 196 A HA 0.292 4.655 4.320 0.072 0.000 0.284 196 A C 0.865 178.411 177.584 -0.064 0.000 1.115 196 A CA -0.312 51.727 52.037 0.003 0.000 0.812 196 A CB 0.216 19.217 19.000 0.001 0.000 1.064 196 A HN 0.241 nan 8.150 nan 0.000 0.489 197 D N 0.424 120.723 120.400 -0.168 0.000 2.183 197 D HA 0.175 4.858 4.640 0.072 0.000 0.203 197 D C 0.687 176.922 176.300 -0.108 0.000 0.969 197 D CA 1.874 55.776 54.000 -0.164 0.000 0.842 197 D CB 0.268 40.832 40.800 -0.394 0.000 0.957 197 D HN 0.677 nan 8.370 nan 0.000 0.484 198 A N 0.439 123.165 122.820 -0.158 0.000 2.572 198 A HA 0.585 4.948 4.320 0.072 0.000 0.295 198 A C -0.709 176.851 177.584 -0.040 0.000 1.072 198 A CA -0.790 51.217 52.037 -0.049 0.000 0.691 198 A CB 1.277 20.288 19.000 0.018 0.000 1.291 198 A HN 0.106 nan 8.150 nan 0.000 0.404 199 I N -0.846 119.719 120.570 -0.009 0.000 2.607 199 I HA 0.764 4.977 4.170 0.072 0.000 0.305 199 I C -0.793 175.326 176.117 0.003 0.000 0.995 199 I CA -0.886 60.411 61.300 -0.004 0.000 1.148 199 I CB 1.519 39.517 38.000 -0.003 0.000 1.323 199 I HN 0.469 nan 8.210 nan 0.000 0.461 200 I N 3.800 124.371 120.570 0.002 0.000 2.404 200 I HA 0.688 4.901 4.170 0.072 0.000 0.293 200 I C -0.135 175.985 176.117 0.006 0.000 0.992 200 I CA -0.520 60.783 61.300 0.004 0.000 1.149 200 I CB 1.888 39.887 38.000 -0.001 0.000 1.315 200 I HN 0.818 nan 8.210 nan 0.000 0.446 201 A N 4.018 126.844 122.820 0.010 0.000 2.381 201 A HA 0.788 5.151 4.320 0.072 0.000 0.299 201 A C 0.002 177.595 177.584 0.015 0.000 1.049 201 A CA -0.256 51.779 52.037 -0.004 0.000 0.715 201 A CB 1.439 20.427 19.000 -0.020 0.000 1.222 201 A HN 0.844 nan 8.150 nan 0.000 0.428 202 G N 0.667 109.457 108.800 -0.017 0.000 2.508 202 G HA2 0.170 4.173 3.960 0.072 0.000 0.217 202 G HA3 0.170 4.173 3.960 0.072 0.000 0.217 202 G C 1.096 175.694 174.900 -0.503 0.000 2.004 202 G CA 0.068 45.174 45.100 0.009 0.000 0.750 202 G HN 0.662 nan 8.290 nan 0.000 0.730 203 R N 1.041 121.089 120.500 -0.754 0.000 2.103 203 R HA -0.127 4.256 4.340 0.072 0.000 0.242 203 R C 2.918 178.912 176.300 -0.511 0.000 1.142 203 R CA 1.916 57.436 56.100 -0.966 0.000 0.960 203 R CB -0.389 29.628 30.300 -0.472 0.000 0.858 203 R HN 0.476 nan 8.270 nan 0.000 0.439 204 S N -0.144 115.385 115.700 -0.284 0.000 2.469 204 S HA -0.093 4.420 4.470 0.072 0.000 0.238 204 S C 1.765 176.279 174.600 -0.144 0.000 0.998 204 S CA 0.943 59.042 58.200 -0.169 0.000 0.957 204 S CB -0.210 62.924 63.200 -0.110 0.000 0.764 204 S HN 0.270 nan 8.310 nan 0.000 0.514 205 I N -0.023 120.449 120.570 -0.164 0.000 3.132 205 I HA 0.083 4.296 4.170 0.072 0.000 0.255 205 I C 2.291 178.401 176.117 -0.012 0.000 1.118 205 I CA 0.473 61.732 61.300 -0.068 0.000 1.463 205 I CB -0.352 37.643 38.000 -0.009 0.000 1.356 205 I HN 0.370 nan 8.210 nan 0.000 0.463 206 Y N 1.014 121.316 120.300 0.003 0.000 2.571 206 Y HA 0.128 4.721 4.550 0.071 0.000 0.294 206 Y C 1.639 177.546 175.900 0.012 0.000 1.141 206 Y CA 0.772 58.879 58.100 0.012 0.000 1.308 206 Y CB -0.856 37.618 38.460 0.023 0.000 1.002 206 Y HN 0.069 nan 8.280 nan 0.000 0.551 207 L N 0.411 121.614 121.223 -0.034 0.000 2.640 207 L HA 0.474 4.857 4.340 0.072 0.000 0.230 207 L C 1.238 178.107 176.870 -0.002 0.000 1.123 207 L CA -0.178 54.672 54.840 0.017 0.000 0.900 207 L CB -0.200 41.815 42.059 -0.075 0.000 1.146 207 L HN 0.263 nan 8.230 nan 0.000 0.484 208 A N -0.033 122.777 122.820 -0.017 0.000 2.386 208 A HA 0.071 4.434 4.320 0.072 0.000 0.248 208 A C 0.740 178.329 177.584 0.008 0.000 1.082 208 A CA -0.301 51.727 52.037 -0.015 0.000 0.789 208 A CB 0.313 19.296 19.000 -0.029 0.000 1.025 208 A HN 0.136 nan 8.150 nan 0.000 0.490 209 D N 0.155 120.557 120.400 0.004 0.000 2.178 209 D HA -0.092 4.591 4.640 0.072 0.000 0.201 209 D C 0.175 176.484 176.300 0.014 0.000 0.980 209 D CA 1.571 55.578 54.000 0.011 0.000 0.842 209 D CB 0.113 40.917 40.800 0.006 0.000 0.948 209 D HN 0.503 nan 8.370 nan 0.000 0.472 210 N N -0.544 118.160 118.700 0.007 0.000 2.716 210 N HA 0.147 4.930 4.740 0.072 0.000 0.253 210 N C -2.258 173.255 175.510 0.005 0.000 1.170 210 N CA -1.798 51.258 53.050 0.011 0.000 0.807 210 N CB 1.779 40.270 38.487 0.007 0.000 1.183 210 N HN -0.271 nan 8.380 nan 0.000 0.524 211 P HA -0.122 nan 4.420 nan 0.000 0.216 211 P C 1.006 178.307 177.300 0.001 0.000 1.150 211 P CA 1.393 64.503 63.100 0.017 0.000 0.843 211 P CB 0.383 32.111 31.700 0.047 0.000 0.787 212 A N -0.108 122.731 122.820 0.032 0.000 1.902 212 A HA -0.128 4.235 4.320 0.072 0.000 0.217 212 A C 2.326 179.861 177.584 -0.081 0.000 1.181 212 A CA 2.146 54.225 52.037 0.069 0.000 0.623 212 A CB -1.598 17.506 19.000 0.173 0.000 0.818 212 A HN 0.205 nan 8.150 nan 0.000 0.443 213 A N -0.317 122.473 122.820 -0.050 0.000 1.969 213 A HA 0.215 4.578 4.320 0.072 0.000 0.218 213 A C 2.460 179.965 177.584 -0.131 0.000 1.169 213 A CA 1.904 53.888 52.037 -0.087 0.000 0.635 213 A CB -0.877 18.100 19.000 -0.038 0.000 0.810 213 A HN 0.995 nan 8.150 nan 0.000 0.445 214 A N -0.018 122.740 122.820 -0.104 0.000 1.873 214 A HA 0.182 4.545 4.320 0.072 0.000 0.215 214 A C 2.513 180.006 177.584 -0.151 0.000 1.186 214 A CA 2.014 53.989 52.037 -0.103 0.000 0.616 214 A CB -1.030 17.927 19.000 -0.072 0.000 0.823 214 A HN 1.009 nan 8.150 nan 0.000 0.442 215 A N -0.116 122.587 122.820 -0.196 0.000 1.902 215 A HA 0.162 4.525 4.320 0.072 0.000 0.217 215 A C 2.510 179.836 177.584 -0.430 0.000 1.181 215 A CA 2.115 53.998 52.037 -0.256 0.000 0.623 215 A CB -1.049 17.818 19.000 -0.221 0.000 0.818 215 A HN 1.077 nan 8.150 nan 0.000 0.443 216 A N -0.477 121.939 122.820 -0.672 0.000 1.933 216 A HA 0.101 4.464 4.320 0.072 0.000 0.218 216 A C 2.394 179.815 177.584 -0.271 0.000 1.175 216 A CA 1.965 53.620 52.037 -0.637 0.000 0.628 216 A CB -1.356 17.317 19.000 -0.545 0.000 0.814 216 A HN 0.730 nan 8.150 nan 0.000 0.444 217 G N -0.010 108.670 108.800 -0.199 0.000 2.418 217 G HA2 -0.176 3.827 3.960 0.072 0.000 0.217 217 G HA3 -0.176 3.827 3.960 0.072 0.000 0.217 217 G C 1.527 176.368 174.900 -0.098 0.000 1.158 217 G CA 1.096 46.126 45.100 -0.117 0.000 0.771 217 G HN 0.481 nan 8.290 nan 0.000 0.545 218 I N 0.584 121.088 120.570 -0.109 0.000 2.179 218 I HA -0.145 4.068 4.170 0.072 0.000 0.242 218 I C 2.657 178.735 176.117 -0.066 0.000 1.088 218 I CA 0.904 62.158 61.300 -0.078 0.000 1.357 218 I CB -0.203 37.753 38.000 -0.074 0.000 1.051 218 I HN 0.141 nan 8.210 nan 0.000 0.409 219 I N 0.475 120.995 120.570 -0.084 0.000 2.286 219 I HA -0.275 3.938 4.170 0.072 0.000 0.248 219 I C 2.563 178.661 176.117 -0.033 0.000 1.115 219 I CA 1.251 62.524 61.300 -0.046 0.000 1.392 219 I CB -0.349 37.629 38.000 -0.036 0.000 1.065 219 I HN 0.244 nan 8.210 nan 0.000 0.418 220 E N 1.372 121.543 120.200 -0.048 0.000 2.110 220 E HA -0.211 4.182 4.350 0.072 0.000 0.193 220 E C 2.191 178.775 176.600 -0.026 0.000 0.988 220 E CA 1.791 58.173 56.400 -0.031 0.000 0.804 220 E CB -0.149 29.528 29.700 -0.038 0.000 0.745 220 E HN 0.485 nan 8.360 nan 0.000 0.458 221 S N -0.021 115.659 115.700 -0.033 0.000 2.474 221 S HA -0.106 4.407 4.470 0.072 0.000 0.235 221 S C 1.657 176.242 174.600 -0.026 0.000 0.997 221 S CA 0.862 59.044 58.200 -0.029 0.000 0.949 221 S CB -0.615 62.565 63.200 -0.033 0.000 0.766 221 S HN 0.530 nan 8.310 nan 0.000 0.517 222 I N -2.995 117.561 120.570 -0.023 0.000 3.966 222 I HA 0.472 4.685 4.170 0.072 0.000 0.324 222 I C 1.382 177.492 176.117 -0.012 0.000 1.517 222 I CA -0.638 60.649 61.300 -0.021 0.000 1.117 222 I CB 0.202 38.189 38.000 -0.021 0.000 1.190 222 I HN -0.005 nan 8.210 nan 0.000 0.466 223 K N 1.859 122.254 120.400 -0.008 0.000 2.074 223 K HA -0.211 4.152 4.320 0.072 0.000 0.209 223 K C 1.022 177.622 176.600 -0.000 0.000 1.048 223 K CA 2.387 58.674 56.287 0.001 0.000 0.926 223 K CB 0.027 32.529 32.500 0.002 0.000 0.713 223 K HN 0.375 nan 8.250 nan 0.000 0.444 224 D N 0.420 120.816 120.400 -0.007 0.000 2.371 224 D HA 0.005 4.688 4.640 0.072 0.000 0.221 224 D C 0.618 176.912 176.300 -0.010 0.000 0.986 224 D CA 0.624 54.620 54.000 -0.008 0.000 0.899 224 D CB 0.095 40.888 40.800 -0.012 0.000 0.902 224 D HN 0.211 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.216 121.223 -0.012 0.000 2.949 225 L HA 0.000 4.383 4.340 0.072 0.000 0.249 225 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 225 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502