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 1cdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPX XXXXXXXXXX XXXXXXXXXX XXGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYAA DE 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 N N 2.315 121.058 118.700 0.072 0.000 2.402 2 N HA 0.468 5.209 4.740 0.000 0.000 0.259 2 N C -1.170 174.374 175.510 0.058 0.000 1.167 2 N CA 0.353 53.443 53.050 0.067 0.000 0.949 2 N CB -0.102 38.435 38.487 0.084 0.000 1.212 2 N HN 0.289 nan 8.380 nan 0.000 0.493 3 I N 1.564 122.148 120.570 0.022 0.000 2.396 3 I HA 0.270 4.440 4.170 0.000 0.000 0.292 3 I C 0.198 176.294 176.117 -0.034 0.000 0.999 3 I CA -1.145 60.143 61.300 -0.021 0.000 1.310 3 I CB 1.189 39.155 38.000 -0.057 0.000 1.404 3 I HN 0.111 nan 8.210 nan 0.000 0.496 4 V N 5.553 125.431 119.914 -0.061 0.000 2.487 4 V HA 0.656 4.777 4.120 0.000 0.000 0.298 4 V C -0.485 175.549 176.094 -0.100 0.000 1.028 4 V CA -0.669 61.594 62.300 -0.062 0.000 0.860 4 V CB 1.659 33.459 31.823 -0.038 0.000 0.991 4 V HN 0.554 nan 8.190 nan 0.000 0.427 5 V N 6.122 125.990 119.914 -0.078 0.000 2.427 5 V HA 0.733 4.854 4.120 0.000 0.000 0.286 5 V C -0.559 175.497 176.094 -0.064 0.000 1.034 5 V CA -0.522 61.717 62.300 -0.102 0.000 0.893 5 V CB 1.378 33.132 31.823 -0.115 0.000 0.982 5 V HN 0.885 nan 8.190 nan 0.000 0.452 6 L N 7.766 128.911 121.223 -0.129 0.000 2.276 6 L HA 0.634 4.974 4.340 0.000 0.000 0.286 6 L C 0.153 177.036 176.870 0.022 0.000 1.061 6 L CA 0.192 54.919 54.840 -0.189 0.000 0.807 6 L CB 1.223 42.901 42.059 -0.634 0.000 1.177 6 L HN 0.836 nan 8.230 nan 0.000 0.429 7 I N -1.343 119.336 120.570 0.182 0.000 3.108 7 I HA 0.666 4.836 4.170 0.000 0.000 0.312 7 I C 0.015 176.318 176.117 0.311 0.000 1.095 7 I CA -0.497 60.944 61.300 0.235 0.000 1.000 7 I CB 2.408 40.487 38.000 0.131 0.000 1.229 7 I HN 0.328 nan 8.210 nan 0.000 0.454 8 S N 0.925 116.747 115.700 0.202 0.000 2.817 8 S HA 0.534 5.004 4.470 0.000 0.000 0.262 8 S C 0.246 174.901 174.600 0.092 0.000 1.051 8 S CA 0.142 58.420 58.200 0.129 0.000 1.185 8 S CB 0.950 64.171 63.200 0.035 0.000 1.152 8 S HN 1.049 nan 8.310 nan 0.000 0.653 9 G N 1.751 110.614 108.800 0.104 0.000 3.321 9 G HA2 0.185 4.145 3.960 0.000 0.000 0.169 9 G HA3 0.185 4.145 3.960 0.000 0.000 0.169 9 G C 0.340 175.320 174.900 0.133 0.000 1.153 9 G CA 0.071 45.233 45.100 0.103 0.000 1.007 9 G HN 0.162 nan 8.290 nan 0.000 0.668 10 N N 0.735 119.519 118.700 0.140 0.000 2.166 10 N HA -0.006 4.734 4.740 0.000 0.000 0.186 10 N C 1.659 177.287 175.510 0.197 0.000 1.019 10 N CA 2.212 55.381 53.050 0.198 0.000 0.856 10 N CB -0.229 38.345 38.487 0.145 0.000 0.993 10 N HN 1.455 nan 8.380 nan 0.000 0.426 11 G N 0.030 108.907 108.800 0.129 0.000 2.136 11 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 11 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 11 G C 0.937 175.871 174.900 0.057 0.000 0.989 11 G CA 1.030 46.177 45.100 0.079 0.000 0.682 11 G HN 0.633 nan 8.290 nan 0.000 0.522 12 S N -0.294 115.452 115.700 0.077 0.000 2.440 12 S HA -0.132 4.338 4.470 0.000 0.000 0.238 12 S C 1.939 176.442 174.600 -0.162 0.000 1.010 12 S CA 1.586 59.769 58.200 -0.028 0.000 0.972 12 S CB -0.169 63.050 63.200 0.032 0.000 0.774 12 S HN 0.435 nan 8.310 nan 0.000 0.501 13 N N 1.640 120.364 118.700 0.041 0.000 2.171 13 N HA 0.092 4.833 4.740 0.000 0.000 0.184 13 N C 1.729 177.240 175.510 0.003 0.000 1.021 13 N CA 1.084 54.195 53.050 0.101 0.000 0.854 13 N CB -0.657 37.964 38.487 0.223 0.000 0.994 13 N HN 0.407 nan 8.380 nan 0.000 0.426 14 L N 1.031 122.248 121.223 -0.011 0.000 2.043 14 L HA -0.284 4.056 4.340 0.000 0.000 0.212 14 L C 2.375 179.196 176.870 -0.081 0.000 1.075 14 L CA 1.683 56.491 54.840 -0.054 0.000 0.752 14 L CB -0.198 41.837 42.059 -0.041 0.000 0.891 14 L HN 0.201 nan 8.230 nan 0.000 0.432 15 Q N -0.279 119.470 119.800 -0.086 0.000 2.079 15 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 15 Q C 2.074 178.005 176.000 -0.115 0.000 0.974 15 Q CA 2.084 57.826 55.803 -0.101 0.000 0.840 15 Q CB -0.277 28.399 28.738 -0.103 0.000 0.898 15 Q HN 0.550 nan 8.270 nan 0.000 0.430 16 A N -0.074 122.656 122.820 -0.150 0.000 1.978 16 A HA -0.154 4.166 4.320 0.000 0.000 0.220 16 A C 2.065 179.603 177.584 -0.076 0.000 1.170 16 A CA 1.471 53.445 52.037 -0.104 0.000 0.636 16 A CB -0.645 18.321 19.000 -0.058 0.000 0.810 16 A HN 0.491 nan 8.150 nan 0.000 0.448 17 I N -0.773 119.739 120.570 -0.098 0.000 2.235 17 I HA -0.172 3.998 4.170 0.000 0.000 0.241 17 I C 2.233 178.294 176.117 -0.094 0.000 1.085 17 I CA 0.988 62.217 61.300 -0.120 0.000 1.378 17 I CB -0.254 37.636 38.000 -0.184 0.000 1.076 17 I HN 0.260 nan 8.210 nan 0.000 0.415 18 I N 0.979 121.496 120.570 -0.088 0.000 2.185 18 I HA -0.369 3.801 4.170 0.000 0.000 0.246 18 I C 1.946 178.029 176.117 -0.058 0.000 1.088 18 I CA 1.567 62.823 61.300 -0.072 0.000 1.347 18 I CB -0.478 37.478 38.000 -0.074 0.000 1.041 18 I HN 0.275 nan 8.210 nan 0.000 0.415 19 D N 0.747 121.113 120.400 -0.057 0.000 2.117 19 D HA -0.108 4.532 4.640 0.000 0.000 0.198 19 D C 2.274 178.553 176.300 -0.034 0.000 0.982 19 D CA 1.502 55.477 54.000 -0.042 0.000 0.828 19 D CB -0.300 40.475 40.800 -0.041 0.000 0.967 19 D HN 0.350 nan 8.370 nan 0.000 0.464 20 A N 0.313 123.110 122.820 -0.039 0.000 1.877 20 A HA -0.199 4.121 4.320 0.000 0.000 0.216 20 A C 2.446 180.013 177.584 -0.029 0.000 1.186 20 A CA 1.548 53.566 52.037 -0.032 0.000 0.620 20 A CB -0.952 18.022 19.000 -0.043 0.000 0.822 20 A HN 0.392 nan 8.150 nan 0.000 0.443 21 C N -0.673 118.604 119.300 -0.037 0.000 2.440 21 C HA -0.003 4.457 4.460 0.000 0.000 0.278 21 C C 2.634 177.612 174.990 -0.021 0.000 1.295 21 C CA 1.036 60.038 59.018 -0.027 0.000 1.738 21 C CB -1.058 26.662 27.740 -0.033 0.000 1.987 21 C HN 0.749 nan 8.230 nan 0.000 0.492 22 K N 1.214 121.600 120.400 -0.025 0.000 2.032 22 K HA -0.170 4.151 4.320 0.000 0.000 0.209 22 K C 1.141 177.734 176.600 -0.012 0.000 1.048 22 K CA 1.922 58.197 56.287 -0.019 0.000 0.927 22 K CB -0.286 32.200 32.500 -0.023 0.000 0.712 22 K HN 0.488 nan 8.250 nan 0.000 0.441 23 T N 1.169 115.716 114.554 -0.012 0.000 3.366 23 T HA 0.091 4.442 4.350 0.000 0.000 0.249 23 T C 0.148 174.847 174.700 -0.001 0.000 1.028 23 T CA 0.113 62.210 62.100 -0.005 0.000 0.938 23 T CB -0.624 68.241 68.868 -0.005 0.000 1.046 23 T HN 0.452 nan 8.240 nan 0.000 0.587 24 N N 0.751 119.450 118.700 -0.001 0.000 2.672 24 N HA -0.281 4.459 4.740 0.000 0.000 0.247 24 N C 1.206 176.721 175.510 0.008 0.000 1.137 24 N CA 0.832 53.884 53.050 0.004 0.000 0.825 24 N CB -0.331 38.160 38.487 0.007 0.000 1.165 24 N HN 0.519 nan 8.380 nan 0.000 0.578 25 K N 0.082 120.485 120.400 0.005 0.000 2.211 25 K HA 0.025 4.345 4.320 0.000 0.000 0.203 25 K C 0.891 177.495 176.600 0.007 0.000 1.050 25 K CA 0.782 57.074 56.287 0.009 0.000 0.945 25 K CB 0.228 32.730 32.500 0.004 0.000 0.732 25 K HN 0.356 nan 8.250 nan 0.000 0.451 26 I N 1.693 122.261 120.570 -0.003 0.000 2.353 26 I HA 0.064 4.234 4.170 0.000 0.000 0.293 26 I C 0.068 176.194 176.117 0.014 0.000 0.992 26 I CA -0.618 60.683 61.300 0.001 0.000 1.268 26 I CB 1.309 39.296 38.000 -0.022 0.000 1.387 26 I HN -0.279 nan 8.210 nan 0.000 0.478 27 K N 4.782 125.200 120.400 0.030 0.000 2.333 27 K HA 0.456 4.776 4.320 0.000 0.000 0.241 27 K C -0.092 176.527 176.600 0.033 0.000 1.193 27 K CA -0.130 56.175 56.287 0.030 0.000 1.142 27 K CB 0.293 32.814 32.500 0.036 0.000 1.731 27 K HN 0.825 nan 8.250 nan 0.000 0.344 28 G N -1.002 107.811 108.800 0.022 0.000 2.561 28 G HA2 0.502 4.462 3.960 0.000 0.000 0.310 28 G HA3 0.502 4.462 3.960 0.000 0.000 0.310 28 G C -1.298 173.607 174.900 0.007 0.000 1.292 28 G CA -0.574 44.540 45.100 0.023 0.000 0.811 28 G HN 0.102 nan 8.290 nan 0.000 0.482 29 T N -0.241 114.315 114.554 0.005 0.000 3.041 29 T HA 0.433 4.783 4.350 0.000 0.000 0.321 29 T C -0.932 173.758 174.700 -0.017 0.000 1.184 29 T CA -0.327 61.770 62.100 -0.005 0.000 1.050 29 T CB 1.923 70.795 68.868 0.007 0.000 1.159 29 T HN 0.566 nan 8.240 nan 0.000 0.469 30 V N 5.157 125.049 119.914 -0.037 0.000 2.338 30 V HA 0.182 4.303 4.120 0.000 0.000 0.255 30 V C 1.532 177.591 176.094 -0.058 0.000 1.082 30 V CA -0.314 61.954 62.300 -0.055 0.000 0.951 30 V CB 0.416 32.194 31.823 -0.075 0.000 1.102 30 V HN 0.703 nan 8.190 nan 0.000 0.489 31 R N 3.018 123.491 120.500 -0.044 0.000 2.092 31 R HA 0.203 4.543 4.340 0.000 0.000 0.231 31 R C 0.660 176.840 176.300 -0.200 0.000 1.119 31 R CA 1.164 57.237 56.100 -0.045 0.000 0.970 31 R CB -0.060 30.277 30.300 0.061 0.000 0.864 31 R HN 0.734 nan 8.270 nan 0.000 0.440 32 A N -0.708 121.963 122.820 -0.249 0.000 2.610 32 A HA 0.607 4.927 4.320 0.000 0.000 0.291 32 A C -1.483 176.008 177.584 -0.155 0.000 1.086 32 A CA -0.575 51.235 52.037 -0.378 0.000 0.677 32 A CB 1.820 20.313 19.000 -0.845 0.000 1.278 32 A HN -0.099 nan 8.150 nan 0.000 0.414 33 V N 0.825 120.638 119.914 -0.168 0.000 2.623 33 V HA 0.624 4.744 4.120 0.000 0.000 0.304 33 V C -1.323 174.747 176.094 -0.041 0.000 1.054 33 V CA -0.267 62.011 62.300 -0.036 0.000 0.882 33 V CB 1.416 33.187 31.823 -0.087 0.000 1.002 33 V HN 0.743 nan 8.190 nan 0.000 0.424 34 F N 1.971 121.877 119.950 -0.074 0.000 2.541 34 F HA 0.828 5.355 4.527 0.000 0.000 0.331 34 F C 0.533 176.365 175.800 0.053 0.000 1.057 34 F CA -0.477 57.516 58.000 -0.012 0.000 0.975 34 F CB 2.188 41.146 39.000 -0.070 0.000 1.246 34 F HN 0.446 nan 8.300 nan 0.000 0.484 35 S N 0.283 116.182 115.700 0.331 0.000 2.543 35 S HA 0.225 4.696 4.470 0.000 0.000 0.273 35 S C -0.270 174.563 174.600 0.388 0.000 1.152 35 S CA -0.740 57.658 58.200 0.329 0.000 0.910 35 S CB 1.204 64.515 63.200 0.184 0.000 1.105 35 S HN 0.740 nan 8.310 nan 0.000 0.465 36 N N 2.234 121.184 118.700 0.415 0.000 2.467 36 N HA 0.186 4.927 4.740 0.000 0.000 0.184 36 N C -0.188 175.424 175.510 0.171 0.000 1.106 36 N CA 0.403 53.630 53.050 0.296 0.000 0.892 36 N CB 0.070 38.559 38.487 0.005 0.000 0.969 36 N HN 0.416 nan 8.380 nan 0.000 0.454 37 K N -0.345 120.143 120.400 0.147 0.000 2.545 37 K HA 0.352 4.672 4.320 0.000 0.000 0.252 37 K C 0.127 176.781 176.600 0.090 0.000 0.948 37 K CA -0.459 55.886 56.287 0.095 0.000 0.827 37 K CB 1.583 34.121 32.500 0.063 0.000 1.128 37 K HN -0.002 nan 8.250 nan 0.000 0.429 38 A N 2.976 125.843 122.820 0.078 0.000 1.971 38 A HA -0.251 4.069 4.320 0.000 0.000 0.222 38 A C 1.146 178.759 177.584 0.048 0.000 1.182 38 A CA 2.496 54.569 52.037 0.059 0.000 0.649 38 A CB -0.550 18.480 19.000 0.050 0.000 0.818 38 A HN 0.910 nan 8.150 nan 0.000 0.458 39 D N -1.121 119.312 120.400 0.054 0.000 2.349 39 D HA 0.443 5.083 4.640 0.000 0.000 0.214 39 D C 0.580 176.932 176.300 0.085 0.000 1.063 39 D CA 0.307 54.344 54.000 0.062 0.000 0.847 39 D CB -0.113 40.721 40.800 0.057 0.000 0.933 39 D HN 0.397 nan 8.370 nan 0.000 0.513 40 A N 0.548 123.417 122.820 0.081 0.000 2.507 40 A HA 0.069 4.389 4.320 0.000 0.000 0.281 40 A C 0.815 178.468 177.584 0.115 0.000 1.154 40 A CA -0.390 51.708 52.037 0.101 0.000 0.828 40 A CB -0.928 18.124 19.000 0.087 0.000 1.069 40 A HN 0.310 nan 8.150 nan 0.000 0.522 41 F N 3.418 123.376 119.950 0.014 0.000 2.135 41 F HA -0.283 4.244 4.527 0.000 0.000 0.300 41 F C 2.123 177.924 175.800 0.003 0.000 1.074 41 F CA 2.339 60.342 58.000 0.006 0.000 1.262 41 F CB -0.569 38.434 39.000 0.006 0.000 1.013 41 F HN 0.564 nan 8.300 nan 0.000 0.489 42 G N 0.081 108.872 108.800 -0.014 0.000 2.485 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.221 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.221 42 G C 1.798 176.592 174.900 -0.176 0.000 1.115 42 G CA 1.041 46.080 45.100 -0.101 0.000 0.751 42 G HN 0.466 nan 8.290 nan 0.000 0.567 43 L N -0.092 121.042 121.223 -0.148 0.000 2.042 43 L HA -0.110 4.230 4.340 0.000 0.000 0.210 43 L C 2.762 179.484 176.870 -0.247 0.000 1.076 43 L CA 1.688 56.433 54.840 -0.157 0.000 0.749 43 L CB -0.418 41.581 42.059 -0.100 0.000 0.893 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 E N 0.726 120.687 120.200 -0.400 0.000 2.058 44 E HA -0.219 4.131 4.350 0.000 0.000 0.194 44 E C 2.271 178.587 176.600 -0.473 0.000 0.997 44 E CA 1.368 57.471 56.400 -0.494 0.000 0.801 44 E CB -0.001 29.180 29.700 -0.865 0.000 0.746 44 E HN 0.254 nan 8.360 nan 0.000 0.450 45 R N 0.211 120.378 120.500 -0.555 0.000 2.103 45 R HA -0.157 4.183 4.340 0.000 0.000 0.242 45 R C 2.406 178.587 176.300 -0.199 0.000 1.142 45 R CA 1.346 57.262 56.100 -0.307 0.000 0.960 45 R CB -0.708 29.462 30.300 -0.216 0.000 0.858 45 R HN 0.262 nan 8.270 nan 0.000 0.439 46 A N 1.621 124.328 122.820 -0.189 0.000 1.930 46 A HA -0.164 4.156 4.320 0.000 0.000 0.217 46 A C 2.258 179.759 177.584 -0.138 0.000 1.175 46 A CA 1.269 53.218 52.037 -0.147 0.000 0.627 46 A CB -0.459 18.454 19.000 -0.145 0.000 0.815 46 A HN 0.291 nan 8.150 nan 0.000 0.443 47 R N -0.725 119.684 120.500 -0.150 0.000 2.062 47 R HA -0.174 4.166 4.340 0.000 0.000 0.231 47 R C 2.262 178.501 176.300 -0.102 0.000 1.136 47 R CA 1.824 57.850 56.100 -0.123 0.000 0.948 47 R CB -0.390 29.836 30.300 -0.124 0.000 0.845 47 R HN 0.469 nan 8.270 nan 0.000 0.430 48 Q N 0.010 119.745 119.800 -0.109 0.000 2.152 48 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 48 Q C 1.543 177.503 176.000 -0.067 0.000 0.985 48 Q CA 2.240 57.997 55.803 -0.078 0.000 0.863 48 Q CB -0.098 28.595 28.738 -0.074 0.000 0.904 48 Q HN 0.506 nan 8.270 nan 0.000 0.422 49 A N -1.413 121.360 122.820 -0.079 0.000 2.337 49 A HA 0.463 4.783 4.320 0.000 0.000 0.227 49 A C 1.350 178.895 177.584 -0.064 0.000 1.259 49 A CA 0.595 52.592 52.037 -0.066 0.000 0.870 49 A CB -0.426 18.532 19.000 -0.070 0.000 0.927 49 A HN 0.429 nan 8.150 nan 0.000 0.497 50 G N -0.869 107.891 108.800 -0.068 0.000 2.179 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 50 G C 0.110 174.965 174.900 -0.074 0.000 0.977 50 G CA 0.430 45.492 45.100 -0.062 0.000 0.641 50 G HN 0.450 nan 8.290 nan 0.000 0.533 51 I N 1.763 122.278 120.570 -0.092 0.000 2.474 51 I HA 0.548 4.718 4.170 0.000 0.000 0.287 51 I C 1.135 177.164 176.117 -0.147 0.000 1.048 51 I CA 0.124 61.357 61.300 -0.112 0.000 1.383 51 I CB 1.569 39.500 38.000 -0.115 0.000 1.412 51 I HN 0.322 nan 8.210 nan 0.000 0.531 52 A N 5.418 128.135 122.820 -0.171 0.000 2.473 52 A HA 0.244 4.564 4.320 0.000 0.000 0.282 52 A C 0.542 177.934 177.584 -0.319 0.000 1.163 52 A CA -0.095 51.803 52.037 -0.232 0.000 0.827 52 A CB -0.772 18.096 19.000 -0.220 0.000 1.098 52 A HN 0.745 nan 8.150 nan 0.000 0.515 53 T N 2.138 116.511 114.554 -0.302 0.000 2.856 53 T HA 0.332 4.682 4.350 0.000 0.000 0.306 53 T C -0.271 174.127 174.700 -0.504 0.000 1.062 53 T CA 0.850 62.755 62.100 -0.325 0.000 1.083 53 T CB 0.030 68.762 68.868 -0.228 0.000 0.984 53 T HN 0.738 nan 8.240 nan 0.000 0.542 54 H N -0.312 118.487 119.070 -0.451 0.000 3.099 54 H HA 0.455 5.011 4.556 0.000 0.000 0.342 54 H C -0.529 174.657 175.328 -0.237 0.000 1.054 54 H CA -0.534 55.240 56.048 -0.457 0.000 1.328 54 H CB 1.667 30.870 29.762 -0.932 0.000 1.876 54 H HN 0.628 nan 8.280 nan 0.000 0.495 55 T N 4.001 118.591 114.554 0.059 0.000 2.890 55 T HA 0.538 4.888 4.350 0.000 0.000 0.295 55 T C -1.343 173.475 174.700 0.197 0.000 0.993 55 T CA -0.694 61.491 62.100 0.141 0.000 0.979 55 T CB 0.338 69.263 68.868 0.094 0.000 0.967 55 T HN 0.354 nan 8.240 nan 0.000 0.441 56 L N 5.171 126.559 121.223 0.275 0.000 2.280 56 L HA 0.610 4.950 4.340 0.000 0.000 0.287 56 L C -0.381 176.779 176.870 0.482 0.000 1.023 56 L CA -0.842 54.186 54.840 0.312 0.000 0.819 56 L CB 1.467 43.572 42.059 0.076 0.000 1.212 56 L HN 0.602 nan 8.230 nan 0.000 0.420 57 I N 2.755 123.577 120.570 0.421 0.000 2.307 57 I HA 0.274 4.444 4.170 0.000 0.000 0.289 57 I C 1.355 177.769 176.117 0.496 0.000 1.021 57 I CA 0.264 61.779 61.300 0.358 0.000 1.224 57 I CB 1.723 39.828 38.000 0.175 0.000 1.376 57 I HN 0.782 nan 8.210 nan 0.000 0.470 58 A N 4.319 127.437 122.820 0.496 0.000 1.969 58 A HA -0.308 4.012 4.320 0.000 0.000 0.223 58 A C 2.176 179.946 177.584 0.310 0.000 1.218 58 A CA 2.669 54.915 52.037 0.349 0.000 0.667 58 A CB -1.002 17.992 19.000 -0.009 0.000 0.826 58 A HN 0.782 nan 8.150 nan 0.000 0.472 59 S N -0.866 114.935 115.700 0.169 0.000 2.607 59 S HA 0.389 4.859 4.470 0.000 0.000 0.224 59 S C 1.402 176.018 174.600 0.027 0.000 0.969 59 S CA 0.731 58.985 58.200 0.090 0.000 0.927 59 S CB -0.201 63.027 63.200 0.047 0.000 0.772 59 S HN 1.009 nan 8.310 nan 0.000 0.533 60 A N -0.056 122.744 122.820 -0.035 0.000 2.275 60 A HA 0.538 4.858 4.320 0.000 0.000 0.212 60 A C 0.932 178.126 177.584 -0.650 0.000 1.201 60 A CA -0.062 51.772 52.037 -0.339 0.000 0.843 60 A CB -0.468 18.221 19.000 -0.520 0.000 0.873 60 A HN 0.510 nan 8.150 nan 0.000 0.492 61 F N -1.360 118.667 119.950 0.129 0.000 2.728 61 F HA 0.188 4.715 4.527 0.000 0.000 0.314 61 F C 1.083 176.942 175.800 0.098 0.000 1.094 61 F CA -0.199 57.877 58.000 0.128 0.000 1.217 61 F CB 0.581 39.709 39.000 0.213 0.000 1.056 61 F HN 0.172 nan 8.300 nan 0.000 0.577 62 D N 0.115 120.638 120.400 0.205 0.000 4.137 62 D HA -0.233 4.407 4.640 0.000 0.000 0.214 62 D C 0.712 177.097 176.300 0.142 0.000 1.236 62 D CA 2.073 56.160 54.000 0.144 0.000 2.360 62 D CB -1.102 39.769 40.800 0.119 0.000 1.205 62 D HN 0.347 nan 8.370 nan 0.000 0.406 63 S N 0.097 115.897 115.700 0.168 0.000 2.482 63 S HA 0.577 5.047 4.470 0.000 0.000 0.303 63 S C 0.671 175.356 174.600 0.141 0.000 1.091 63 S CA -0.062 58.213 58.200 0.125 0.000 1.057 63 S CB 2.913 66.172 63.200 0.097 0.000 1.031 63 S HN 0.384 nan 8.310 nan 0.000 0.485 64 R N 1.095 121.656 120.500 0.101 0.000 2.200 64 R HA -0.136 4.205 4.340 0.000 0.000 0.234 64 R C 0.998 177.356 176.300 0.096 0.000 1.127 64 R CA 1.882 58.032 56.100 0.084 0.000 0.989 64 R CB -0.264 30.056 30.300 0.033 0.000 0.869 64 R HN 0.781 nan 8.270 nan 0.000 0.459 65 E N 0.382 120.632 120.200 0.083 0.000 2.051 65 E HA -0.135 4.215 4.350 0.000 0.000 0.192 65 E C 1.857 178.493 176.600 0.060 0.000 0.991 65 E CA 1.594 58.038 56.400 0.073 0.000 0.799 65 E CB -0.329 29.409 29.700 0.063 0.000 0.748 65 E HN 0.461 nan 8.360 nan 0.000 0.449 66 A N 0.054 122.914 122.820 0.066 0.000 1.902 66 A HA -0.208 4.112 4.320 0.000 0.000 0.217 66 A C 2.166 179.642 177.584 -0.179 0.000 1.181 66 A CA 1.494 53.545 52.037 0.024 0.000 0.623 66 A CB -0.943 18.147 19.000 0.151 0.000 0.818 66 A HN 0.379 nan 8.150 nan 0.000 0.443 67 Y N 1.146 121.255 120.300 -0.318 0.000 2.097 67 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 67 Y C 2.082 177.768 175.900 -0.356 0.000 1.152 67 Y CA 2.295 60.026 58.100 -0.615 0.000 1.136 67 Y CB -0.148 38.175 38.460 -0.228 0.000 0.975 67 Y HN 0.395 nan 8.280 nan 0.000 0.498 68 D N -0.570 119.914 120.400 0.139 0.000 2.144 68 D HA -0.154 4.486 4.640 0.000 0.000 0.200 68 D C 2.275 178.612 176.300 0.062 0.000 0.978 68 D CA 0.999 55.112 54.000 0.190 0.000 0.833 68 D CB -0.227 40.715 40.800 0.236 0.000 0.961 68 D HN 0.378 nan 8.370 nan 0.000 0.470 69 R N 0.607 121.105 120.500 -0.004 0.000 2.073 69 R HA -0.163 4.177 4.340 0.000 0.000 0.234 69 R C 2.157 178.426 176.300 -0.052 0.000 1.134 69 R CA 1.228 57.315 56.100 -0.022 0.000 0.952 69 R CB 0.004 30.292 30.300 -0.019 0.000 0.850 69 R HN 0.003 nan 8.270 nan 0.000 0.433 70 E N 0.723 120.827 120.200 -0.160 0.000 2.031 70 E HA -0.196 4.154 4.350 0.000 0.000 0.193 70 E C 1.808 178.341 176.600 -0.112 0.000 0.994 70 E CA 1.103 57.414 56.400 -0.148 0.000 0.800 70 E CB -0.325 29.154 29.700 -0.370 0.000 0.752 70 E HN 0.193 nan 8.360 nan 0.000 0.447 71 L N 0.164 121.252 121.223 -0.224 0.000 2.079 71 L HA -0.103 4.237 4.340 0.000 0.000 0.210 71 L C 2.104 178.902 176.870 -0.119 0.000 1.081 71 L CA 1.602 56.353 54.840 -0.148 0.000 0.752 71 L CB -0.338 41.659 42.059 -0.103 0.000 0.896 71 L HN 0.267 nan 8.230 nan 0.000 0.433 72 I N -1.337 119.203 120.570 -0.051 0.000 2.202 72 I HA -0.289 3.881 4.170 0.000 0.000 0.242 72 I C 2.509 178.578 176.117 -0.080 0.000 1.091 72 I CA 1.313 62.544 61.300 -0.114 0.000 1.368 72 I CB -0.536 37.304 38.000 -0.266 0.000 1.058 72 I HN 0.405 nan 8.210 nan 0.000 0.410 73 H N 1.596 120.601 119.070 -0.108 0.000 2.265 73 H HA -0.245 4.311 4.556 0.000 0.000 0.293 73 H C 2.033 177.337 175.328 -0.040 0.000 1.089 73 H CA 2.282 58.290 56.048 -0.066 0.000 1.244 73 H CB -0.172 29.561 29.762 -0.049 0.000 1.355 73 H HN 0.339 nan 8.280 nan 0.000 0.485 74 E N -0.499 119.532 120.200 -0.280 0.000 2.150 74 E HA -0.100 4.251 4.350 0.000 0.000 0.193 74 E C 2.467 179.100 176.600 0.056 0.000 0.985 74 E CA 1.121 57.400 56.400 -0.202 0.000 0.814 74 E CB -0.003 29.718 29.700 0.035 0.000 0.752 74 E HN 0.560 nan 8.360 nan 0.000 0.466 75 I N 1.336 121.826 120.570 -0.133 0.000 2.439 75 I HA -0.204 3.966 4.170 0.000 0.000 0.251 75 I C 1.677 177.829 176.117 0.059 0.000 1.139 75 I CA 0.779 61.987 61.300 -0.153 0.000 1.438 75 I CB -0.056 37.638 38.000 -0.510 0.000 1.085 75 I HN -0.030 nan 8.210 nan 0.000 0.427 76 D N 1.032 121.420 120.400 -0.020 0.000 2.219 76 D HA -0.136 4.504 4.640 0.000 0.000 0.205 76 D C 2.343 178.602 176.300 -0.069 0.000 0.970 76 D CA 1.075 55.082 54.000 0.011 0.000 0.851 76 D CB -0.149 40.664 40.800 0.022 0.000 0.943 76 D HN 0.410 nan 8.370 nan 0.000 0.488 77 M N -1.186 118.271 119.600 -0.238 0.000 2.346 77 M HA -0.158 4.322 4.480 0.000 0.000 0.263 77 M C 1.164 177.197 176.300 -0.445 0.000 1.064 77 M CA 1.341 56.410 55.300 -0.384 0.000 1.083 77 M CB -0.774 31.477 32.600 -0.582 0.000 1.399 77 M HN -0.055 nan 8.290 nan 0.000 0.435 78 Y N 1.506 121.818 120.300 0.020 0.000 2.546 78 Y HA 0.488 5.038 4.550 0.000 0.000 0.287 78 Y C 1.399 177.322 175.900 0.038 0.000 1.158 78 Y CA 0.010 58.136 58.100 0.043 0.000 1.307 78 Y CB -0.693 37.815 38.460 0.080 0.000 1.036 78 Y HN 0.457 nan 8.280 nan 0.000 0.532 79 A N 1.509 124.391 122.820 0.104 0.000 1.938 79 A HA -0.189 4.131 4.320 0.000 0.000 0.256 79 A C -2.501 175.152 177.584 0.116 0.000 1.315 79 A CA -0.082 52.009 52.037 0.090 0.000 0.744 79 A CB -1.382 17.650 19.000 0.053 0.000 1.186 79 A HN 0.235 nan 8.150 nan 0.000 0.294 80 P HA 0.323 nan 4.420 nan 0.000 0.286 80 P C 0.024 177.403 177.300 0.132 0.000 1.269 80 P CA -0.304 62.868 63.100 0.120 0.000 0.787 80 P CB 1.105 32.860 31.700 0.093 0.000 0.920 81 D N 1.224 121.705 120.400 0.135 0.000 2.213 81 D HA 0.008 4.648 4.640 0.000 0.000 0.205 81 D C 0.395 176.850 176.300 0.259 0.000 0.961 81 D CA 1.034 55.151 54.000 0.195 0.000 0.853 81 D CB 0.569 41.493 40.800 0.207 0.000 0.967 81 D HN 0.139 nan 8.370 nan 0.000 0.496 82 V N 1.258 121.255 119.914 0.139 0.000 2.577 82 V HA 0.351 4.471 4.120 0.000 0.000 0.303 82 V C -1.252 174.789 176.094 -0.088 0.000 1.042 82 V CA -0.865 61.409 62.300 -0.043 0.000 0.872 82 V CB 2.233 33.907 31.823 -0.249 0.000 0.998 82 V HN -0.102 nan 8.190 nan 0.000 0.423 83 V N 8.097 127.939 119.914 -0.120 0.000 2.347 83 V HA 0.753 4.873 4.120 0.000 0.000 0.280 83 V C -0.538 175.441 176.094 -0.192 0.000 1.021 83 V CA -0.052 62.138 62.300 -0.184 0.000 0.847 83 V CB 1.668 33.295 31.823 -0.326 0.000 0.990 83 V HN 1.330 nan 8.190 nan 0.000 0.444 84 V N 7.769 127.561 119.914 -0.204 0.000 2.350 84 V HA 0.574 4.695 4.120 0.000 0.000 0.276 84 V C -0.287 175.734 176.094 -0.121 0.000 1.028 84 V CA -0.576 61.610 62.300 -0.191 0.000 0.860 84 V CB 1.145 32.749 31.823 -0.365 0.000 0.990 84 V HN 0.862 nan 8.190 nan 0.000 0.453 85 L N 6.284 127.485 121.223 -0.037 0.000 2.319 85 L HA 0.692 5.032 4.340 0.000 0.000 0.280 85 L C 0.602 177.557 176.870 0.141 0.000 1.099 85 L CA -0.106 54.742 54.840 0.013 0.000 0.828 85 L CB 1.198 43.285 42.059 0.047 0.000 1.150 85 L HN 0.857 nan 8.230 nan 0.000 0.442 86 A N 2.616 125.524 122.820 0.147 0.000 2.842 86 A HA 0.593 4.913 4.320 0.000 0.000 0.339 86 A C 0.749 178.439 177.584 0.177 0.000 1.177 86 A CA 0.138 52.297 52.037 0.202 0.000 0.797 86 A CB 0.531 19.614 19.000 0.138 0.000 1.094 86 A HN 1.015 nan 8.150 nan 0.000 0.474 87 G N 0.248 109.154 108.800 0.177 0.000 2.136 87 G HA2 -0.227 3.734 3.960 0.000 0.000 0.242 87 G HA3 -0.227 3.734 3.960 0.000 0.000 0.242 87 G C -0.076 174.934 174.900 0.182 0.000 0.989 87 G CA 0.177 45.371 45.100 0.156 0.000 0.682 87 G HN 1.267 nan 8.290 nan 0.000 0.522 88 F N 1.345 121.317 119.950 0.037 0.000 2.462 88 F HA 0.684 5.211 4.527 0.000 0.000 0.360 88 F C 0.784 176.584 175.800 0.001 0.000 1.134 88 F CA -1.306 56.701 58.000 0.011 0.000 1.148 88 F CB 0.485 39.473 39.000 -0.020 0.000 1.147 88 F HN 0.015 nan 8.300 nan 0.000 0.550 89 M N 7.483 126.890 119.600 -0.322 0.000 2.974 89 M HA 0.253 4.733 4.480 0.000 0.000 0.301 89 M C -0.316 175.663 176.300 -0.535 0.000 1.409 89 M CA 0.350 55.469 55.300 -0.303 0.000 1.515 89 M CB -0.520 31.975 32.600 -0.175 0.000 1.163 89 M HN 0.557 nan 8.290 nan 0.000 0.520 90 R N 1.600 121.722 120.500 -0.630 0.000 2.698 90 R HA 0.605 4.945 4.340 0.000 0.000 0.275 90 R C -1.329 174.808 176.300 -0.271 0.000 1.001 90 R CA -0.657 55.110 56.100 -0.555 0.000 0.896 90 R CB 1.537 31.341 30.300 -0.828 0.000 1.218 90 R HN 0.491 nan 8.270 nan 0.000 0.462 91 I N 5.382 125.837 120.570 -0.192 0.000 2.322 91 I HA 0.139 4.309 4.170 0.000 0.000 0.292 91 I C 0.138 176.205 176.117 -0.084 0.000 1.060 91 I CA -0.372 60.869 61.300 -0.099 0.000 1.309 91 I CB 0.837 38.795 38.000 -0.070 0.000 1.415 91 I HN 0.455 nan 8.210 nan 0.000 0.492 92 L N 6.070 127.266 121.223 -0.044 0.000 2.461 92 L HA 0.136 4.477 4.340 0.000 0.000 0.272 92 L C 0.899 177.803 176.870 0.056 0.000 1.197 92 L CA -0.054 54.770 54.840 -0.028 0.000 0.836 92 L CB 0.693 42.747 42.059 -0.008 0.000 1.105 92 L HN 0.660 nan 8.230 nan 0.000 0.477 93 S N 2.801 118.570 115.700 0.115 0.000 2.652 93 S HA 0.518 4.988 4.470 0.000 0.000 0.270 93 S C -2.507 172.205 174.600 0.188 0.000 1.243 93 S CA -1.428 56.856 58.200 0.140 0.000 0.999 93 S CB 1.328 64.618 63.200 0.150 0.000 0.973 93 S HN 0.415 nan 8.310 nan 0.000 0.544 94 P HA 0.462 nan 4.420 nan 0.000 0.282 94 P C 0.248 177.631 177.300 0.138 0.000 1.274 94 P CA 0.311 63.494 63.100 0.139 0.000 0.770 94 P CB 1.019 32.779 31.700 0.100 0.000 0.867 95 A N 3.790 126.704 122.820 0.156 0.000 2.746 95 A HA -0.250 4.070 4.320 0.000 0.000 0.198 95 A C 1.146 178.847 177.584 0.194 0.000 0.849 95 A CA 0.467 52.592 52.037 0.146 0.000 1.744 95 A CB -2.423 16.660 19.000 0.139 0.000 1.043 95 A HN 0.402 nan 8.150 nan 0.000 0.614 96 F N 2.268 122.301 119.950 0.139 0.000 2.051 96 F HA -0.107 4.420 4.527 0.000 0.000 0.296 96 F C 2.516 178.476 175.800 0.267 0.000 1.122 96 F CA 3.777 61.894 58.000 0.196 0.000 1.201 96 F CB -0.199 38.889 39.000 0.148 0.000 0.978 96 F HN 0.567 nan 8.300 nan 0.000 0.472 97 V N -1.711 118.468 119.914 0.442 0.000 2.407 97 V HA -0.225 3.895 4.120 0.000 0.000 0.248 97 V C 2.120 178.313 176.094 0.164 0.000 1.055 97 V CA 2.035 64.522 62.300 0.311 0.000 1.049 97 V CB -1.575 30.409 31.823 0.268 0.000 0.662 97 V HN 0.383 nan 8.190 nan 0.000 0.455 98 S N -0.117 115.658 115.700 0.125 0.000 2.382 98 S HA -0.231 4.240 4.470 0.000 0.000 0.228 98 S C 1.912 176.491 174.600 -0.035 0.000 1.027 98 S CA 1.938 60.167 58.200 0.048 0.000 0.991 98 S CB -0.680 62.547 63.200 0.044 0.000 0.823 98 S HN 0.848 nan 8.310 nan 0.000 0.469 99 H N -0.173 118.793 119.070 -0.174 0.000 2.357 99 H HA 0.002 4.558 4.556 0.000 0.000 0.301 99 H C 0.849 175.789 175.328 -0.647 0.000 1.082 99 H CA 1.497 57.280 56.048 -0.441 0.000 1.342 99 H CB 0.007 29.404 29.762 -0.609 0.000 1.389 99 H HN 0.430 nan 8.280 nan 0.000 0.511 100 Y N -0.341 119.924 120.300 -0.057 0.000 2.524 100 Y HA 0.339 4.889 4.550 0.000 0.000 0.266 100 Y C 1.682 177.585 175.900 0.006 0.000 1.180 100 Y CA 0.109 58.176 58.100 -0.056 0.000 1.244 100 Y CB -0.061 38.299 38.460 -0.168 0.000 1.125 100 Y HN 0.409 nan 8.280 nan 0.000 0.524 101 A N 0.936 123.800 122.820 0.074 0.000 4.797 101 A HA -0.397 3.923 4.320 0.000 0.000 0.360 101 A C 2.016 179.678 177.584 0.131 0.000 1.577 101 A CA 2.290 54.372 52.037 0.075 0.000 0.755 101 A CB -1.663 17.346 19.000 0.015 0.000 1.437 101 A HN 0.662 nan 8.150 nan 0.000 0.416 102 G N -2.257 106.627 108.800 0.139 0.000 4.044 102 G HA2 0.486 4.447 3.960 0.000 0.000 0.297 102 G HA3 0.486 4.447 3.960 0.000 0.000 0.297 102 G C 0.790 175.905 174.900 0.358 0.000 1.101 102 G CA 0.711 45.925 45.100 0.189 0.000 0.884 102 G HN 0.588 nan 8.290 nan 0.000 0.538 103 R N -0.965 119.692 120.500 0.262 0.000 2.316 103 R HA 0.228 4.568 4.340 0.000 0.000 0.201 103 R C 0.108 176.418 176.300 0.016 0.000 0.888 103 R CA -0.449 55.753 56.100 0.170 0.000 1.041 103 R CB 0.366 30.794 30.300 0.212 0.000 1.115 103 R HN 0.269 nan 8.270 nan 0.000 0.559 104 L N 2.573 123.859 121.223 0.105 0.000 2.385 104 L HA 0.251 4.591 4.340 0.000 0.000 0.281 104 L C -0.753 176.091 176.870 -0.043 0.000 1.106 104 L CA 0.342 55.205 54.840 0.038 0.000 0.856 104 L CB 0.347 42.490 42.059 0.140 0.000 1.186 104 L HN -0.035 nan 8.230 nan 0.000 0.453 105 L N 5.448 126.571 121.223 -0.167 0.000 2.334 105 L HA 0.565 4.906 4.340 0.000 0.000 0.272 105 L C -0.038 176.726 176.870 -0.176 0.000 1.020 105 L CA -0.499 54.197 54.840 -0.240 0.000 0.812 105 L CB 1.596 43.542 42.059 -0.189 0.000 1.264 105 L HN 0.690 nan 8.230 nan 0.000 0.439 106 N N 0.945 119.408 118.700 -0.395 0.000 2.329 106 N HA 0.639 5.379 4.740 0.000 0.000 0.282 106 N C -1.847 173.309 175.510 -0.589 0.000 1.198 106 N CA -0.650 52.142 53.050 -0.430 0.000 0.790 106 N CB 2.848 40.988 38.487 -0.579 0.000 1.579 106 N HN 0.490 nan 8.380 nan 0.000 0.475 107 I N 1.118 121.386 120.570 -0.505 0.000 2.689 107 I HA 0.485 4.655 4.170 0.000 0.000 0.299 107 I C -1.465 174.513 176.117 -0.233 0.000 1.059 107 I CA -0.324 60.669 61.300 -0.512 0.000 1.055 107 I CB 1.570 39.173 38.000 -0.661 0.000 1.243 107 I HN 0.610 nan 8.210 nan 0.000 0.425 108 H N 5.309 124.335 119.070 -0.073 0.000 2.717 108 H HA 0.552 5.108 4.556 0.000 0.000 0.366 108 H C -2.590 172.708 175.328 -0.050 0.000 1.132 108 H CA -2.108 53.920 56.048 -0.033 0.000 1.180 108 H CB 1.842 31.597 29.762 -0.011 0.000 1.678 108 H HN 0.326 nan 8.280 nan 0.000 0.537 134 T N 0.509 115.054 114.554 -0.016 0.000 0.622 134 T HA 0.103 4.454 4.350 0.000 0.000 0.765 134 T C 0.075 174.761 174.700 -0.023 0.000 0.991 134 T CA 0.996 63.080 62.100 -0.027 0.000 4.034 134 T CB -1.390 67.446 68.868 -0.053 0.000 2.275 134 T HN 1.946 nan 8.240 nan 0.000 0.392 135 S N 1.536 117.221 115.700 -0.025 0.000 2.776 135 S HA 0.623 5.093 4.470 0.000 0.000 0.284 135 S C -0.216 174.341 174.600 -0.071 0.000 1.160 135 S CA -0.371 57.814 58.200 -0.025 0.000 1.051 135 S CB 1.629 64.831 63.200 0.004 0.000 1.037 135 S HN 1.921 nan 8.310 nan 0.000 0.485 136 V N 4.077 123.911 119.914 -0.133 0.000 2.617 136 V HA 0.818 4.938 4.120 0.000 0.000 0.298 136 V C -0.590 175.459 176.094 -0.075 0.000 1.048 136 V CA -0.178 61.980 62.300 -0.236 0.000 0.964 136 V CB 1.291 32.837 31.823 -0.463 0.000 1.004 136 V HN 1.176 nan 8.190 nan 0.000 0.466 137 H N 3.164 122.082 119.070 -0.253 0.000 2.961 137 H HA 0.415 4.971 4.556 0.000 0.000 0.371 137 H C -1.656 173.574 175.328 -0.163 0.000 1.190 137 H CA -1.122 54.836 56.048 -0.150 0.000 1.138 137 H CB 1.149 30.865 29.762 -0.076 0.000 1.816 137 H HN 0.542 nan 8.280 nan 0.000 0.551 138 F N 1.759 121.735 119.950 0.043 0.000 2.506 138 F HA 0.093 4.620 4.527 0.000 0.000 0.369 138 F C 0.742 176.558 175.800 0.027 0.000 1.114 138 F CA -0.119 57.886 58.000 0.009 0.000 1.121 138 F CB 0.430 39.479 39.000 0.081 0.000 1.104 138 F HN 0.227 nan 8.300 nan 0.000 0.564 139 V N 4.468 124.434 119.914 0.088 0.000 2.421 139 V HA 0.001 4.121 4.120 0.000 0.000 0.271 139 V C 0.724 176.942 176.094 0.206 0.000 1.031 139 V CA 0.436 62.819 62.300 0.138 0.000 1.032 139 V CB 0.233 32.104 31.823 0.080 0.000 1.009 139 V HN 0.904 nan 8.190 nan 0.000 0.477 140 T N 1.174 115.858 114.554 0.217 0.000 3.054 140 T HA 0.136 4.487 4.350 0.000 0.000 0.255 140 T C 0.426 175.216 174.700 0.150 0.000 1.035 140 T CA 0.342 62.545 62.100 0.172 0.000 0.941 140 T CB -0.204 68.751 68.868 0.146 0.000 1.026 140 T HN 0.896 nan 8.240 nan 0.000 0.533 141 D N 0.710 121.204 120.400 0.157 0.000 2.881 141 D HA 0.055 4.696 4.640 0.000 0.000 0.325 141 D C 0.666 177.040 176.300 0.124 0.000 1.621 141 D CA -0.061 54.017 54.000 0.130 0.000 0.785 141 D CB -0.550 40.313 40.800 0.105 0.000 1.233 141 D HN 0.225 nan 8.370 nan 0.000 0.447 142 E N 0.316 120.599 120.200 0.138 0.000 3.760 142 E HA -0.292 4.058 4.350 0.000 0.000 0.317 142 E C -0.726 175.926 176.600 0.087 0.000 0.730 142 E CA 1.725 58.193 56.400 0.112 0.000 1.106 142 E CB -1.626 28.135 29.700 0.101 0.000 1.574 142 E HN 0.501 nan 8.360 nan 0.000 0.451 143 L N 0.752 122.030 121.223 0.092 0.000 3.186 143 L HA 0.401 4.741 4.340 0.000 0.000 0.317 143 L C 0.130 177.062 176.870 0.104 0.000 1.296 143 L CA -0.045 54.841 54.840 0.077 0.000 0.870 143 L CB 0.728 42.819 42.059 0.054 0.000 1.302 143 L HN -0.044 nan 8.230 nan 0.000 0.590 144 D N 1.417 121.907 120.400 0.150 0.000 2.739 144 D HA -0.174 4.466 4.640 0.000 0.000 0.230 144 D C 0.830 177.282 176.300 0.253 0.000 1.167 144 D CA 1.390 55.534 54.000 0.240 0.000 0.640 144 D CB -0.184 40.786 40.800 0.283 0.000 1.045 144 D HN 0.640 nan 8.370 nan 0.000 0.421 145 G N -1.014 107.894 108.800 0.179 0.000 2.412 145 G HA2 0.731 4.691 3.960 0.000 0.000 0.318 145 G HA3 0.731 4.691 3.960 0.000 0.000 0.318 145 G C 0.288 175.317 174.900 0.215 0.000 1.146 145 G CA 0.101 45.279 45.100 0.130 0.000 0.882 145 G HN 0.605 nan 8.290 nan 0.000 0.501 146 G N 0.558 109.476 108.800 0.196 0.000 2.316 146 G HA2 0.509 4.469 3.960 0.000 0.000 0.296 146 G HA3 0.509 4.469 3.960 0.000 0.000 0.296 146 G C -3.232 171.799 174.900 0.220 0.000 1.399 146 G CA -0.789 44.460 45.100 0.248 0.000 0.833 146 G HN 0.591 nan 8.290 nan 0.000 0.565 147 P HA 0.279 nan 4.420 nan 0.000 0.258 147 P C 0.571 178.032 177.300 0.268 0.000 1.187 147 P CA 0.284 63.510 63.100 0.210 0.000 0.767 147 P CB 0.928 32.738 31.700 0.184 0.000 0.770 148 V N 3.311 123.323 119.914 0.164 0.000 2.583 148 V HA 0.168 4.288 4.120 0.000 0.000 0.287 148 V C 1.104 177.294 176.094 0.160 0.000 1.051 148 V CA 0.072 62.463 62.300 0.152 0.000 1.010 148 V CB 0.495 32.362 31.823 0.074 0.000 0.988 148 V HN 0.412 nan 8.190 nan 0.000 0.478 149 I N 3.988 124.645 120.570 0.145 0.000 2.810 149 I HA 0.365 4.535 4.170 0.000 0.000 0.262 149 I C 0.245 176.491 176.117 0.214 0.000 1.131 149 I CA 0.801 62.221 61.300 0.201 0.000 1.453 149 I CB 0.420 38.513 38.000 0.154 0.000 1.161 149 I HN 0.572 nan 8.210 nan 0.000 0.444 150 L N 0.097 121.392 121.223 0.121 0.000 2.545 150 L HA 0.448 4.788 4.340 0.000 0.000 0.258 150 L C -1.690 175.212 176.870 0.053 0.000 0.942 150 L CA -0.158 54.757 54.840 0.124 0.000 0.855 150 L CB 2.006 44.130 42.059 0.109 0.000 1.374 150 L HN 0.000 nan 8.230 nan 0.000 0.411 151 Q N 2.678 122.525 119.800 0.078 0.000 2.394 151 Q HA 0.920 5.260 4.340 0.000 0.000 0.273 151 Q C -1.406 174.627 176.000 0.054 0.000 1.089 151 Q CA -0.968 54.865 55.803 0.049 0.000 0.812 151 Q CB 2.585 31.356 28.738 0.055 0.000 1.353 151 Q HN 0.822 nan 8.270 nan 0.000 0.438 152 A N 2.088 124.924 122.820 0.026 0.000 2.427 152 A HA 0.583 4.904 4.320 0.000 0.000 0.298 152 A C -1.360 176.228 177.584 0.007 0.000 1.036 152 A CA -0.858 51.193 52.037 0.024 0.000 0.701 152 A CB 1.194 20.201 19.000 0.011 0.000 1.250 152 A HN 0.697 nan 8.150 nan 0.000 0.412 153 K N 0.654 121.057 120.400 0.006 0.000 2.203 153 K HA 0.804 5.124 4.320 0.000 0.000 0.251 153 K C -0.447 176.143 176.600 -0.018 0.000 0.944 153 K CA -0.725 55.555 56.287 -0.011 0.000 0.829 153 K CB 2.067 34.557 32.500 -0.017 0.000 1.125 153 K HN 0.866 nan 8.250 nan 0.000 0.430 154 V N -1.303 118.593 119.914 -0.030 0.000 2.581 154 V HA 0.571 4.691 4.120 0.000 0.000 0.303 154 V C -2.408 173.638 176.094 -0.079 0.000 1.041 154 V CA -2.160 60.121 62.300 -0.032 0.000 0.907 154 V CB 0.956 32.770 31.823 -0.016 0.000 0.994 154 V HN 0.860 nan 8.190 nan 0.000 0.442 155 P HA 0.254 nan 4.420 nan 0.000 0.276 155 P C -0.444 176.638 177.300 -0.364 0.000 1.243 155 P CA 0.068 62.973 63.100 -0.325 0.000 0.768 155 P CB 1.586 32.980 31.700 -0.511 0.000 0.856 156 V N 5.141 124.841 119.914 -0.357 0.000 2.509 156 V HA 0.412 4.532 4.120 0.000 0.000 0.284 156 V C -0.686 175.131 176.094 -0.462 0.000 1.047 156 V CA -0.299 61.859 62.300 -0.236 0.000 0.952 156 V CB -0.104 31.649 31.823 -0.116 0.000 0.988 156 V HN 0.300 nan 8.190 nan 0.000 0.469 157 F N 3.967 123.914 119.950 -0.004 0.000 2.518 157 F HA 0.741 5.268 4.527 0.000 0.000 0.338 157 F C 0.905 176.703 175.800 -0.004 0.000 1.065 157 F CA -0.412 57.586 58.000 -0.003 0.000 1.012 157 F CB 1.048 40.047 39.000 -0.002 0.000 1.297 157 F HN 0.647 nan 8.300 nan 0.000 0.489 158 A N 0.797 123.752 122.820 0.224 0.000 2.524 158 A HA 0.389 4.709 4.320 0.000 0.000 0.271 158 A C 1.061 178.709 177.584 0.107 0.000 1.097 158 A CA 0.869 52.978 52.037 0.121 0.000 0.791 158 A CB -1.499 17.560 19.000 0.098 0.000 1.028 158 A HN 1.579 nan 8.150 nan 0.000 0.518 159 G N 2.563 111.408 108.800 0.075 0.000 2.159 159 G HA2 -0.168 3.792 3.960 0.000 0.000 0.227 159 G HA3 -0.168 3.792 3.960 0.000 0.000 0.227 159 G C -0.218 174.716 174.900 0.056 0.000 0.986 159 G CA 0.066 45.197 45.100 0.053 0.000 0.651 159 G HN 0.779 nan 8.290 nan 0.000 0.523 160 D N 1.236 121.685 120.400 0.082 0.000 2.399 160 D HA 0.471 5.111 4.640 0.000 0.000 0.241 160 D C 1.170 177.495 176.300 0.042 0.000 1.133 160 D CA 0.820 54.863 54.000 0.073 0.000 0.890 160 D CB 1.372 42.231 40.800 0.098 0.000 1.201 160 D HN 0.570 nan 8.370 nan 0.000 0.432 161 S N -0.038 115.682 115.700 0.032 0.000 2.652 161 S HA 0.114 4.584 4.470 0.000 0.000 0.270 161 S C 1.082 175.693 174.600 0.018 0.000 1.243 161 S CA -0.689 57.523 58.200 0.020 0.000 0.999 161 S CB 1.960 65.168 63.200 0.014 0.000 0.973 161 S HN 0.511 nan 8.310 nan 0.000 0.544 162 E N 0.469 120.675 120.200 0.010 0.000 2.118 162 E HA -0.250 4.100 4.350 0.000 0.000 0.195 162 E C 1.359 177.964 176.600 0.008 0.000 0.992 162 E CA 1.753 58.157 56.400 0.006 0.000 0.804 162 E CB -0.226 29.474 29.700 0.001 0.000 0.741 162 E HN 0.881 nan 8.360 nan 0.000 0.458 163 D N 0.441 120.846 120.400 0.008 0.000 2.078 163 D HA -0.196 4.444 4.640 0.000 0.000 0.193 163 D C 1.500 177.810 176.300 0.016 0.000 0.990 163 D CA 1.785 55.791 54.000 0.010 0.000 0.827 163 D CB -0.120 40.685 40.800 0.008 0.000 0.975 163 D HN 0.084 nan 8.370 nan 0.000 0.451 164 D N 0.054 120.467 120.400 0.021 0.000 2.191 164 D HA -0.183 4.457 4.640 0.000 0.000 0.195 164 D C 2.088 178.412 176.300 0.041 0.000 1.003 164 D CA 0.755 54.774 54.000 0.032 0.000 0.867 164 D CB -0.161 40.664 40.800 0.041 0.000 0.926 164 D HN 0.362 nan 8.370 nan 0.000 0.450 165 I N 0.773 121.363 120.570 0.034 0.000 2.162 165 I HA -0.168 4.002 4.170 0.000 0.000 0.238 165 I C 2.356 178.480 176.117 0.012 0.000 1.076 165 I CA 1.066 62.383 61.300 0.027 0.000 1.353 165 I CB -1.484 36.523 38.000 0.013 0.000 1.063 165 I HN -0.015 nan 8.210 nan 0.000 0.408 166 T N 1.636 116.194 114.554 0.006 0.000 2.737 166 T HA -0.157 4.193 4.350 0.000 0.000 0.269 166 T C 1.962 176.659 174.700 -0.006 0.000 1.040 166 T CA 1.632 63.730 62.100 -0.002 0.000 1.142 166 T CB -0.280 68.588 68.868 0.001 0.000 0.861 166 T HN 0.471 nan 8.240 nan 0.000 0.456 167 A N 1.116 123.938 122.820 0.004 0.000 1.929 167 A HA 0.027 4.347 4.320 0.000 0.000 0.216 167 A C 2.300 179.879 177.584 -0.008 0.000 1.176 167 A CA 1.184 53.223 52.037 0.003 0.000 0.628 167 A CB -0.475 18.536 19.000 0.018 0.000 0.816 167 A HN 0.358 nan 8.150 nan 0.000 0.444 168 R N -0.419 120.085 120.500 0.007 0.000 2.105 168 R HA -0.112 4.228 4.340 0.000 0.000 0.239 168 R C 1.989 178.276 176.300 -0.022 0.000 1.135 168 R CA 1.659 57.766 56.100 0.012 0.000 0.967 168 R CB -0.395 29.932 30.300 0.045 0.000 0.861 168 R HN 0.361 nan 8.270 nan 0.000 0.442 169 V N 0.876 120.771 119.914 -0.032 0.000 2.223 169 V HA -0.307 3.813 4.120 0.000 0.000 0.244 169 V C 2.354 178.377 176.094 -0.119 0.000 1.045 169 V CA 1.855 64.121 62.300 -0.056 0.000 1.000 169 V CB -0.602 31.197 31.823 -0.039 0.000 0.635 169 V HN 0.446 nan 8.190 nan 0.000 0.445 170 Q N -0.074 119.642 119.800 -0.140 0.000 2.156 170 Q HA -0.315 4.026 4.340 0.000 0.000 0.211 170 Q C 2.364 177.989 176.000 -0.625 0.000 0.995 170 Q CA 2.810 58.427 55.803 -0.309 0.000 0.877 170 Q CB -0.549 28.089 28.738 -0.167 0.000 0.920 170 Q HN 0.910 nan 8.270 nan 0.000 0.416 171 T N -1.515 112.859 114.554 -0.299 0.000 2.777 171 T HA -0.153 4.197 4.350 0.000 0.000 0.266 171 T C 1.784 176.393 174.700 -0.151 0.000 1.040 171 T CA 0.884 62.869 62.100 -0.192 0.000 1.141 171 T CB -0.110 68.742 68.868 -0.027 0.000 0.868 171 T HN 0.094 nan 8.240 nan 0.000 0.444 172 Q N 1.299 121.032 119.800 -0.113 0.000 2.124 172 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 172 Q C 2.356 178.305 176.000 -0.085 0.000 0.977 172 Q CA 1.654 57.417 55.803 -0.068 0.000 0.850 172 Q CB -0.347 28.363 28.738 -0.047 0.000 0.901 172 Q HN 0.765 nan 8.270 nan 0.000 0.429 173 E N -0.180 119.926 120.200 -0.157 0.000 2.051 173 E HA -0.191 4.160 4.350 0.000 0.000 0.192 173 E C 1.767 178.396 176.600 0.047 0.000 0.991 173 E CA 1.011 57.358 56.400 -0.089 0.000 0.799 173 E CB -0.228 29.416 29.700 -0.092 0.000 0.748 173 E HN 0.512 nan 8.360 nan 0.000 0.449 174 H N -0.136 118.959 119.070 0.042 0.000 2.518 174 H HA 0.032 4.588 4.556 0.000 0.000 0.289 174 H C 1.670 177.011 175.328 0.023 0.000 1.051 174 H CA 1.088 57.160 56.048 0.040 0.000 1.280 174 H CB -0.218 29.562 29.762 0.031 0.000 1.380 174 H HN 0.225 nan 8.280 nan 0.000 0.566 175 A N -0.122 122.755 122.820 0.095 0.000 2.014 175 A HA 0.105 4.425 4.320 0.000 0.000 0.210 175 A C 2.138 179.725 177.584 0.005 0.000 1.188 175 A CA 0.221 52.286 52.037 0.047 0.000 0.731 175 A CB 0.153 19.172 19.000 0.031 0.000 0.858 175 A HN 0.148 nan 8.150 nan 0.000 0.464 176 I N -1.917 118.650 120.570 -0.005 0.000 2.429 176 I HA 0.012 4.182 4.170 0.000 0.000 0.247 176 I C 2.116 178.208 176.117 -0.042 0.000 1.099 176 I CA 0.607 61.872 61.300 -0.058 0.000 1.422 176 I CB -0.686 37.279 38.000 -0.058 0.000 1.112 176 I HN 0.422 nan 8.210 nan 0.000 0.430 177 Y N 1.841 122.071 120.300 -0.116 0.000 2.181 177 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 177 Y C -0.505 175.295 175.900 -0.168 0.000 1.146 177 Y CA 0.981 58.996 58.100 -0.141 0.000 1.164 177 Y CB -2.018 36.391 38.460 -0.084 0.000 0.982 177 Y HN 0.162 nan 8.280 nan 0.000 0.515 178 P HA -0.205 nan 4.420 nan 0.000 0.213 178 P C 2.009 179.218 177.300 -0.152 0.000 1.170 178 P CA 1.646 64.693 63.100 -0.089 0.000 0.898 178 P CB -0.247 31.423 31.700 -0.050 0.000 0.787 179 L N -0.442 120.668 121.223 -0.189 0.000 2.034 179 L HA -0.223 4.117 4.340 0.000 0.000 0.217 179 L C 2.152 178.584 176.870 -0.730 0.000 1.077 179 L CA 2.017 56.644 54.840 -0.355 0.000 0.769 179 L CB -1.085 40.774 42.059 -0.332 0.000 0.890 179 L HN -0.176 nan 8.230 nan 0.000 0.435 180 V N -0.312 119.187 119.914 -0.692 0.000 2.358 180 V HA -0.287 3.833 4.120 0.000 0.000 0.246 180 V C 2.367 178.289 176.094 -0.287 0.000 1.047 180 V CA 2.133 63.993 62.300 -0.733 0.000 1.035 180 V CB -0.461 31.125 31.823 -0.394 0.000 0.658 180 V HN 0.455 nan 8.190 nan 0.000 0.452 181 I N -0.048 120.416 120.570 -0.176 0.000 2.394 181 I HA -0.193 3.977 4.170 0.000 0.000 0.251 181 I C 2.500 178.633 176.117 0.027 0.000 1.136 181 I CA 1.198 62.452 61.300 -0.077 0.000 1.425 181 I CB -0.366 37.532 38.000 -0.170 0.000 1.079 181 I HN 0.245 nan 8.210 nan 0.000 0.425 182 S N 0.241 115.911 115.700 -0.051 0.000 2.351 182 S HA -0.200 4.271 4.470 0.000 0.000 0.220 182 S C 1.576 176.295 174.600 0.197 0.000 1.035 182 S CA 1.346 59.570 58.200 0.041 0.000 1.031 182 S CB -0.472 62.734 63.200 0.011 0.000 0.928 182 S HN 0.454 nan 8.310 nan 0.000 0.433 183 W N 0.919 122.276 121.300 0.095 0.000 2.331 183 W HA -0.044 4.616 4.660 0.000 0.000 0.291 183 W C 2.063 178.661 176.519 0.132 0.000 1.214 183 W CA -0.075 57.328 57.345 0.097 0.000 1.228 183 W CB -1.469 28.052 29.460 0.102 0.000 1.135 183 W HN 0.323 nan 8.180 nan 0.000 0.537 184 F N 0.767 120.861 119.950 0.240 0.000 2.187 184 F HA 0.224 4.751 4.527 0.000 0.000 0.295 184 F C 1.918 177.796 175.800 0.129 0.000 1.091 184 F CA 1.566 59.676 58.000 0.184 0.000 1.308 184 F CB -0.363 38.713 39.000 0.126 0.000 1.030 184 F HN -0.211 nan 8.300 nan 0.000 0.487 185 A N -0.095 122.880 122.820 0.257 0.000 3.202 185 A HA 0.352 4.672 4.320 0.000 0.000 0.258 185 A C -0.245 177.388 177.584 0.081 0.000 1.572 185 A CA 0.304 52.429 52.037 0.148 0.000 1.241 185 A CB -0.809 18.293 19.000 0.169 0.000 1.127 185 A HN 0.478 nan 8.150 nan 0.000 0.648 186 D N -1.804 118.617 120.400 0.036 0.000 2.649 186 D HA 0.106 4.747 4.640 0.000 0.000 0.507 186 D C 1.237 177.536 176.300 -0.002 0.000 1.091 186 D CA 1.125 55.151 54.000 0.042 0.000 1.076 186 D CB -0.381 40.481 40.800 0.104 0.000 1.647 186 D HN 0.702 nan 8.370 nan 0.000 0.356 187 G N 1.319 110.073 108.800 -0.076 0.000 2.353 187 G HA2 -0.469 3.491 3.960 0.000 0.000 0.258 187 G HA3 -0.469 3.491 3.960 0.000 0.000 0.258 187 G C 1.380 176.250 174.900 -0.050 0.000 1.013 187 G CA 0.822 45.859 45.100 -0.105 0.000 0.622 187 G HN 0.378 nan 8.290 nan 0.000 0.535 188 R N -0.695 119.809 120.500 0.006 0.000 2.211 188 R HA 0.064 4.404 4.340 0.000 0.000 0.240 188 R C 1.010 177.347 176.300 0.061 0.000 1.144 188 R CA 1.299 57.410 56.100 0.018 0.000 0.992 188 R CB -0.104 30.204 30.300 0.013 0.000 0.869 188 R HN 0.485 nan 8.270 nan 0.000 0.462 189 L N 0.303 121.600 121.223 0.125 0.000 2.385 189 L HA 0.450 4.790 4.340 0.000 0.000 0.273 189 L C -0.929 176.077 176.870 0.226 0.000 0.990 189 L CA -0.560 54.446 54.840 0.277 0.000 0.821 189 L CB 1.742 44.141 42.059 0.567 0.000 1.279 189 L HN -0.285 nan 8.230 nan 0.000 0.412 190 K N 3.651 124.170 120.400 0.198 0.000 2.522 190 K HA 0.674 4.995 4.320 0.000 0.000 0.275 190 K C -1.618 174.860 176.600 -0.202 0.000 1.006 190 K CA -0.554 55.733 56.287 -0.001 0.000 0.890 190 K CB 1.900 34.292 32.500 -0.179 0.000 1.475 190 K HN 0.563 nan 8.250 nan 0.000 0.441 191 M N 3.473 122.819 119.600 -0.423 0.000 2.035 191 M HA 0.307 4.787 4.480 0.000 0.000 0.286 191 M C -1.758 174.417 176.300 -0.209 0.000 0.907 191 M CA -0.366 54.650 55.300 -0.475 0.000 0.935 191 M CB 0.533 32.461 32.600 -1.120 0.000 1.557 191 M HN 0.667 nan 8.290 nan 0.000 0.426 192 H N 2.924 122.120 119.070 0.209 0.000 2.517 192 H HA 0.211 4.767 4.556 0.000 0.000 0.317 192 H C -0.337 175.199 175.328 0.346 0.000 1.080 192 H CA -0.194 55.930 56.048 0.126 0.000 1.301 192 H CB 0.901 30.507 29.762 -0.260 0.000 1.425 192 H HN 0.698 nan 8.280 nan 0.000 0.471 193 E N 3.463 123.819 120.200 0.260 0.000 1.484 193 E HA -0.378 3.972 4.350 0.000 0.000 0.248 193 E C -0.322 176.370 176.600 0.153 0.000 1.281 193 E CA 0.334 56.841 56.400 0.178 0.000 0.833 193 E CB -0.942 28.856 29.700 0.163 0.000 0.898 193 E HN 0.831 nan 8.360 nan 0.000 0.297 194 N N -0.360 118.396 118.700 0.092 0.000 2.686 194 N HA -0.277 4.463 4.740 0.000 0.000 0.249 194 N C -0.784 174.739 175.510 0.021 0.000 1.082 194 N CA 0.861 53.945 53.050 0.057 0.000 0.725 194 N CB -0.594 37.928 38.487 0.058 0.000 1.009 194 N HN 0.428 nan 8.380 nan 0.000 0.545 195 A N -0.154 122.674 122.820 0.012 0.000 2.359 195 A HA 0.749 5.069 4.320 0.000 0.000 0.303 195 A C -0.157 177.248 177.584 -0.299 0.000 1.066 195 A CA -0.169 51.748 52.037 -0.200 0.000 0.730 195 A CB 1.635 20.405 19.000 -0.383 0.000 1.211 195 A HN 0.311 nan 8.150 nan 0.000 0.439 196 A N 1.816 124.491 122.820 -0.242 0.000 2.320 196 A HA 0.634 4.954 4.320 0.000 0.000 0.287 196 A C -1.098 176.388 177.584 -0.164 0.000 1.181 196 A CA -0.142 51.876 52.037 -0.032 0.000 0.831 196 A CB -0.154 19.032 19.000 0.311 0.000 1.102 196 A HN 0.776 nan 8.150 nan 0.000 0.513 197 W N 2.726 124.003 121.300 -0.038 0.000 2.587 197 W HA 0.596 5.256 4.660 0.000 0.000 0.324 197 W C 0.196 176.718 176.519 0.005 0.000 1.040 197 W CA -0.538 56.791 57.345 -0.026 0.000 1.222 197 W CB 1.034 30.451 29.460 -0.072 0.000 1.381 197 W HN 0.586 nan 8.180 nan 0.000 0.483 198 L N 2.038 123.355 121.223 0.156 0.000 2.338 198 L HA 0.193 4.533 4.340 0.000 0.000 0.202 198 L C 0.918 177.813 176.870 0.041 0.000 1.208 198 L CA 0.866 55.728 54.840 0.036 0.000 2.369 198 L CB -0.159 41.786 42.059 -0.189 0.000 2.113 198 L HN 0.208 nan 8.230 nan 0.000 1.047 199 D N 0.448 120.832 120.400 -0.027 0.000 2.688 199 D HA 0.254 4.894 4.640 0.000 0.000 0.228 199 D C 0.966 177.295 176.300 0.048 0.000 1.116 199 D CA 0.956 54.950 54.000 -0.010 0.000 1.023 199 D CB -0.027 40.734 40.800 -0.065 0.000 1.100 199 D HN 0.659 nan 8.370 nan 0.000 0.487 200 G N 1.530 110.394 108.800 0.107 0.000 2.498 200 G HA2 -0.304 3.656 3.960 0.000 0.000 0.229 200 G HA3 -0.304 3.656 3.960 0.000 0.000 0.229 200 G C 0.377 175.461 174.900 0.308 0.000 1.156 200 G CA -0.320 44.865 45.100 0.141 0.000 0.680 200 G HN 0.473 nan 8.290 nan 0.000 0.512 201 Q N 1.819 121.758 119.800 0.231 0.000 2.281 201 Q HA 0.351 4.691 4.340 0.000 0.000 0.267 201 Q C 0.486 176.611 176.000 0.208 0.000 1.053 201 Q CA -0.165 55.772 55.803 0.223 0.000 0.905 201 Q CB 0.813 29.603 28.738 0.086 0.000 1.195 201 Q HN 0.684 nan 8.270 nan 0.000 0.398 202 R N 3.308 123.886 120.500 0.130 0.000 2.486 202 R HA 0.037 4.377 4.340 0.000 0.000 0.303 202 R C -0.344 175.794 176.300 -0.269 0.000 0.958 202 R CA 0.048 55.832 56.100 -0.526 0.000 1.077 202 R CB 0.161 29.985 30.300 -0.793 0.000 0.921 202 R HN 0.618 nan 8.270 nan 0.000 0.406 203 L N 7.286 128.356 121.223 -0.255 0.000 2.452 203 L HA 0.315 4.655 4.340 0.000 0.000 0.267 203 L C -1.436 175.377 176.870 -0.095 0.000 1.188 203 L CA -1.954 52.826 54.840 -0.101 0.000 0.821 203 L CB 0.541 42.584 42.059 -0.027 0.000 1.102 203 L HN 0.668 nan 8.230 nan 0.000 0.470 204 P HA 0.173 nan 4.420 nan 0.000 0.274 204 P C -2.351 174.947 177.300 -0.003 0.000 1.246 204 P CA -1.535 61.559 63.100 -0.011 0.000 0.795 204 P CB 0.032 31.745 31.700 0.023 0.000 1.006 205 P HA -0.150 nan 4.420 nan 0.000 0.226 205 P C 1.148 178.460 177.300 0.021 0.000 1.146 205 P CA 1.432 64.533 63.100 0.002 0.000 0.773 205 P CB -0.078 31.618 31.700 -0.007 0.000 0.772 206 Q N -2.488 117.332 119.800 0.033 0.000 2.282 206 Q HA 0.314 4.654 4.340 0.000 0.000 0.206 206 Q C 1.354 177.409 176.000 0.092 0.000 0.878 206 Q CA 0.487 56.319 55.803 0.048 0.000 0.944 206 Q CB -0.213 28.544 28.738 0.032 0.000 1.100 206 Q HN 0.081 nan 8.270 nan 0.000 0.509 207 G N 1.116 109.980 108.800 0.107 0.000 3.031 207 G HA2 -0.453 3.508 3.960 0.000 0.000 0.289 207 G HA3 -0.453 3.508 3.960 0.000 0.000 0.289 207 G C -0.039 174.998 174.900 0.228 0.000 1.393 207 G CA 0.175 45.363 45.100 0.148 0.000 1.010 207 G HN 0.944 nan 8.290 nan 0.000 0.579 208 Y N -0.375 119.978 120.300 0.088 0.000 2.506 208 Y HA 0.144 4.694 4.550 0.000 0.000 0.031 208 Y C 0.004 175.949 175.900 0.076 0.000 1.701 208 Y CA 1.324 59.475 58.100 0.085 0.000 1.419 208 Y CB -0.793 37.693 38.460 0.044 0.000 2.065 208 Y HN 2.374 nan 8.280 nan 0.000 0.254 209 A N 4.209 126.421 122.820 -1.013 0.000 2.855 209 A HA 0.939 5.259 4.320 0.000 0.000 0.313 209 A C 0.030 177.155 177.584 -0.765 0.000 1.173 209 A CA 0.466 52.040 52.037 -0.771 0.000 0.753 209 A CB 0.237 18.940 19.000 -0.494 0.000 1.200 209 A HN 2.325 nan 8.150 nan 0.000 0.442 210 A N 1.918 124.307 122.820 -0.720 0.000 3.292 210 A HA 0.585 4.905 4.320 0.000 0.000 0.072 210 A C -1.614 175.970 177.584 0.000 0.000 1.384 210 A CA 0.363 52.238 52.037 -0.271 0.000 1.852 210 A CB -0.018 18.909 19.000 -0.121 0.000 1.813 210 A HN 1.217 nan 8.150 nan 0.000 0.792 211 D N -0.829 119.737 120.400 0.277 0.000 2.871 211 D HA 0.548 5.188 4.640 0.000 0.000 0.209 211 D C -0.615 175.828 176.300 0.237 0.000 1.292 211 D CA 0.455 54.624 54.000 0.283 0.000 0.869 211 D CB 1.957 42.825 40.800 0.114 0.000 1.663 211 D HN 1.158 nan 8.370 nan 0.000 0.557 212 E N 0.000 120.267 120.200 0.112 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 212 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440