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 3pac_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQAIGILELT SIAKGMEAGD AMLKSANVNL LVSKTICPGK FLLMLGGDVG DATA SEQUENCE AVQQAIATGT SLAGDMLVDS LVLPNIHASV LPAISGLNSV DKRQAVGIVE DATA SEQUENCE TWSVAACICA ADRAVKASNV TLVRVHMAFG IGGKCYMVVA GDVSDVNNAV DATA SEQUENCE TVASESAGEK GLLVYRSVIP RPHESMWRQM VEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.576 174.600 -0.039 0.000 1.055 2 S CA 0.000 58.175 58.200 -0.043 0.000 1.107 2 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 3 Q N 0.749 120.530 119.800 -0.031 0.000 2.416 3 Q HA 0.810 5.149 4.340 -0.003 0.000 0.279 3 Q C -0.767 175.229 176.000 -0.006 0.000 1.101 3 Q CA -0.311 55.481 55.803 -0.019 0.000 0.830 3 Q CB 1.973 30.698 28.738 -0.021 0.000 1.402 3 Q HN 0.551 nan 8.270 nan 0.000 0.445 4 A N 1.273 124.091 122.820 -0.004 0.000 2.330 4 A HA 0.747 5.065 4.320 -0.003 0.000 0.329 4 A C -0.729 176.856 177.584 0.002 0.000 1.135 4 A CA -0.516 51.522 52.037 0.001 0.000 0.817 4 A CB 0.815 19.816 19.000 0.001 0.000 1.269 4 A HN 0.495 nan 8.150 nan 0.000 0.469 5 I N 1.377 121.949 120.570 0.004 0.000 2.404 5 I HA 0.504 4.673 4.170 -0.003 0.000 0.293 5 I C 0.691 176.809 176.117 0.002 0.000 0.992 5 I CA -0.393 60.908 61.300 0.002 0.000 1.149 5 I CB 0.831 38.832 38.000 0.002 0.000 1.315 5 I HN 0.706 nan 8.210 nan 0.000 0.446 6 G N 6.750 115.551 108.800 0.001 0.000 2.415 6 G HA2 0.792 4.751 3.960 -0.003 0.000 0.327 6 G HA3 0.792 4.751 3.960 -0.003 0.000 0.327 6 G C -0.865 174.036 174.900 0.001 0.000 1.182 6 G CA -0.379 44.723 45.100 0.003 0.000 0.924 6 G HN 0.450 nan 8.290 nan 0.000 0.470 7 I N 1.145 121.717 120.570 0.003 0.000 2.545 7 I HA 0.499 4.667 4.170 -0.003 0.000 0.292 7 I C -1.132 174.990 176.117 0.009 0.000 1.040 7 I CA -0.949 60.352 61.300 0.001 0.000 1.068 7 I CB 2.420 40.418 38.000 -0.003 0.000 1.251 7 I HN 0.291 nan 8.210 nan 0.000 0.424 8 L N 5.501 126.732 121.223 0.014 0.000 2.476 8 L HA 0.505 4.844 4.340 -0.003 0.000 0.269 8 L C -1.037 175.855 176.870 0.037 0.000 0.965 8 L CA 0.026 54.884 54.840 0.029 0.000 0.845 8 L CB 1.845 43.930 42.059 0.044 0.000 1.259 8 L HN 0.634 nan 8.230 nan 0.000 0.403 9 E N 4.108 124.328 120.200 0.034 0.000 2.187 9 E HA 0.719 5.067 4.350 -0.003 0.000 0.268 9 E C -1.709 174.923 176.600 0.053 0.000 0.896 9 E CA -0.642 55.781 56.400 0.037 0.000 0.766 9 E CB 1.522 31.228 29.700 0.010 0.000 1.142 9 E HN 0.603 nan 8.360 nan 0.000 0.408 10 L N 1.648 122.925 121.223 0.089 0.000 2.350 10 L HA 0.388 4.726 4.340 -0.003 0.000 0.260 10 L C 1.154 178.066 176.870 0.069 0.000 1.015 10 L CA -0.525 54.363 54.840 0.080 0.000 0.821 10 L CB 2.053 44.174 42.059 0.103 0.000 1.370 10 L HN 0.653 nan 8.230 nan 0.000 0.416 11 T N -4.143 110.433 114.554 0.036 0.000 3.081 11 T HA 0.072 4.420 4.350 -0.003 0.000 0.255 11 T C 0.640 175.355 174.700 0.025 0.000 1.113 11 T CA 0.253 62.367 62.100 0.023 0.000 1.082 11 T CB 0.066 68.936 68.868 0.003 0.000 0.939 11 T HN 0.355 nan 8.240 nan 0.000 0.506 12 S N -0.219 115.492 115.700 0.018 0.000 2.519 12 S HA 0.541 5.010 4.470 -0.003 0.000 0.309 12 S C 0.832 175.385 174.600 -0.078 0.000 1.100 12 S CA -0.930 57.257 58.200 -0.022 0.000 1.059 12 S CB 0.786 63.963 63.200 -0.039 0.000 1.008 12 S HN 0.274 nan 8.310 nan 0.000 0.478 13 I N 3.972 124.481 120.570 -0.102 0.000 2.252 13 I HA -0.078 4.090 4.170 -0.003 0.000 0.245 13 I C 2.669 178.547 176.117 -0.400 0.000 1.102 13 I CA 1.449 62.578 61.300 -0.285 0.000 1.385 13 I CB -0.446 37.481 38.000 -0.121 0.000 1.064 13 I HN 0.801 nan 8.210 nan 0.000 0.414 14 A N 0.793 123.483 122.820 -0.216 0.000 1.930 14 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 14 A C 2.300 179.768 177.584 -0.194 0.000 1.175 14 A CA 1.830 53.756 52.037 -0.185 0.000 0.627 14 A CB -0.419 18.518 19.000 -0.106 0.000 0.815 14 A HN 0.305 nan 8.150 nan 0.000 0.443 15 K N -0.209 120.094 120.400 -0.162 0.000 2.148 15 K HA -0.029 4.289 4.320 -0.003 0.000 0.204 15 K C 1.838 178.345 176.600 -0.156 0.000 1.050 15 K CA 1.493 57.709 56.287 -0.118 0.000 0.942 15 K CB -0.557 31.902 32.500 -0.069 0.000 0.724 15 K HN 0.321 nan 8.250 nan 0.000 0.446 16 G N 0.588 109.208 108.800 -0.301 0.000 2.394 16 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.215 16 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.215 16 G C 1.437 176.098 174.900 -0.398 0.000 1.165 16 G CA 0.774 45.647 45.100 -0.378 0.000 0.784 16 G HN 0.177 nan 8.290 nan 0.000 0.535 17 M N 0.453 119.730 119.600 -0.539 0.000 2.117 17 M HA -0.039 4.439 4.480 -0.003 0.000 0.262 17 M C 2.335 178.567 176.300 -0.114 0.000 1.065 17 M CA 1.394 56.540 55.300 -0.256 0.000 1.114 17 M CB -0.832 31.627 32.600 -0.235 0.000 1.361 17 M HN 0.403 nan 8.290 nan 0.000 0.408 18 E N 0.625 120.755 120.200 -0.117 0.000 2.051 18 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 18 E C 2.008 178.588 176.600 -0.035 0.000 0.991 18 E CA 1.470 57.832 56.400 -0.063 0.000 0.799 18 E CB 0.077 29.740 29.700 -0.062 0.000 0.748 18 E HN 0.455 nan 8.360 nan 0.000 0.449 19 A N 0.675 123.476 122.820 -0.031 0.000 1.898 19 A HA -0.035 4.284 4.320 -0.003 0.000 0.216 19 A C 2.403 180.004 177.584 0.028 0.000 1.181 19 A CA 1.537 53.576 52.037 0.004 0.000 0.620 19 A CB -1.055 17.955 19.000 0.017 0.000 0.819 19 A HN 0.449 nan 8.150 nan 0.000 0.442 20 G N -0.091 108.738 108.800 0.049 0.000 2.421 20 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.216 20 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.216 20 G C 1.282 176.206 174.900 0.041 0.000 1.171 20 G CA 1.466 46.611 45.100 0.074 0.000 0.775 20 G HN 0.573 nan 8.290 nan 0.000 0.543 21 D N 0.626 121.038 120.400 0.021 0.000 2.092 21 D HA -0.026 4.612 4.640 -0.003 0.000 0.193 21 D C 2.715 179.020 176.300 0.009 0.000 0.994 21 D CA 1.738 55.745 54.000 0.011 0.000 0.828 21 D CB -0.334 40.465 40.800 -0.002 0.000 0.963 21 D HN 0.247 nan 8.370 nan 0.000 0.450 22 A N -0.044 122.779 122.820 0.006 0.000 1.902 22 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 22 A C 2.357 179.946 177.584 0.009 0.000 1.181 22 A CA 1.588 53.627 52.037 0.005 0.000 0.623 22 A CB -0.636 18.365 19.000 0.002 0.000 0.818 22 A HN 0.326 nan 8.150 nan 0.000 0.443 23 M N -0.762 118.847 119.600 0.015 0.000 2.117 23 M HA -0.107 4.371 4.480 -0.003 0.000 0.262 23 M C 2.100 178.409 176.300 0.015 0.000 1.065 23 M CA 1.354 56.664 55.300 0.017 0.000 1.114 23 M CB -0.521 32.093 32.600 0.024 0.000 1.361 23 M HN 0.371 nan 8.290 nan 0.000 0.408 24 L N -0.172 121.061 121.223 0.017 0.000 2.131 24 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 24 L C 2.246 179.121 176.870 0.010 0.000 1.092 24 L CA 1.299 56.147 54.840 0.014 0.000 0.759 24 L CB -0.456 41.613 42.059 0.017 0.000 0.903 24 L HN 0.250 nan 8.230 nan 0.000 0.435 25 K N -0.582 119.823 120.400 0.008 0.000 2.296 25 K HA -0.057 4.262 4.320 -0.003 0.000 0.200 25 K C 2.255 178.857 176.600 0.004 0.000 1.048 25 K CA 1.166 57.457 56.287 0.005 0.000 0.966 25 K CB 0.035 32.538 32.500 0.004 0.000 0.754 25 K HN 0.315 nan 8.250 nan 0.000 0.466 26 S N -0.046 115.657 115.700 0.005 0.000 2.470 26 S HA 0.165 4.633 4.470 -0.003 0.000 0.225 26 S C 0.581 175.184 174.600 0.004 0.000 1.006 26 S CA 0.109 58.312 58.200 0.004 0.000 0.934 26 S CB 0.252 63.455 63.200 0.005 0.000 0.778 26 S HN 0.165 nan 8.310 nan 0.000 0.517 27 A N 0.910 123.732 122.820 0.004 0.000 2.601 27 A HA 0.627 4.946 4.320 -0.003 0.000 0.291 27 A C -1.173 176.412 177.584 0.003 0.000 1.075 27 A CA -0.778 51.261 52.037 0.003 0.000 0.671 27 A CB 0.289 19.291 19.000 0.004 0.000 1.277 27 A HN 0.139 nan 8.150 nan 0.000 0.417 28 N N 0.577 119.278 118.700 0.002 0.000 2.671 28 N HA 0.380 5.118 4.740 -0.003 0.000 0.274 28 N C -0.435 175.075 175.510 0.001 0.000 1.188 28 N CA 0.524 53.575 53.050 0.001 0.000 1.065 28 N CB -0.195 38.292 38.487 -0.000 0.000 1.415 28 N HN 1.070 nan 8.380 nan 0.000 0.511 29 V N 0.025 119.940 119.914 0.003 0.000 3.040 29 V HA 0.677 4.795 4.120 -0.003 0.000 0.312 29 V C -0.549 175.547 176.094 0.004 0.000 1.115 29 V CA -1.254 61.047 62.300 0.003 0.000 0.998 29 V CB 2.173 33.999 31.823 0.005 0.000 1.042 29 V HN 0.286 nan 8.190 nan 0.000 0.433 30 N N 1.952 120.653 118.700 0.002 0.000 2.400 30 N HA 0.519 5.257 4.740 -0.003 0.000 0.288 30 N C -0.854 174.658 175.510 0.003 0.000 1.024 30 N CA -0.379 52.673 53.050 0.002 0.000 0.894 30 N CB 2.252 40.739 38.487 -0.001 0.000 1.173 30 N HN 0.792 nan 8.380 nan 0.000 0.487 31 L N 2.225 123.452 121.223 0.006 0.000 2.410 31 L HA 0.141 4.479 4.340 -0.003 0.000 0.273 31 L C 0.779 177.646 176.870 -0.005 0.000 1.152 31 L CA 0.449 55.292 54.840 0.005 0.000 0.855 31 L CB 0.201 42.268 42.059 0.014 0.000 1.129 31 L HN 0.585 nan 8.230 nan 0.000 0.463 32 L N 4.611 125.826 121.223 -0.014 0.000 2.445 32 L HA 0.304 4.642 4.340 -0.003 0.000 0.207 32 L C -0.236 176.610 176.870 -0.039 0.000 1.053 32 L CA 0.016 54.842 54.840 -0.024 0.000 0.841 32 L CB 0.175 42.219 42.059 -0.025 0.000 1.074 32 L HN 0.338 nan 8.230 nan 0.000 0.479 33 V N -0.659 119.224 119.914 -0.051 0.000 2.686 33 V HA 0.455 4.573 4.120 -0.003 0.000 0.306 33 V C -0.830 175.200 176.094 -0.107 0.000 1.065 33 V CA -0.444 61.806 62.300 -0.085 0.000 0.894 33 V CB 1.943 33.702 31.823 -0.107 0.000 1.004 33 V HN 0.112 nan 8.190 nan 0.000 0.424 34 S N 5.098 120.712 115.700 -0.143 0.000 2.511 34 S HA 0.607 5.076 4.470 -0.003 0.000 0.233 34 S C -0.981 173.390 174.600 -0.382 0.000 1.104 34 S CA -0.705 57.365 58.200 -0.218 0.000 1.129 34 S CB 0.268 63.478 63.200 0.016 0.000 1.159 34 S HN 0.951 nan 8.310 nan 0.000 0.451 35 K N 0.990 120.931 120.400 -0.764 0.000 2.556 35 K HA 0.643 4.961 4.320 -0.003 0.000 0.274 35 K C -0.548 175.658 176.600 -0.657 0.000 0.966 35 K CA -0.883 55.084 56.287 -0.533 0.000 0.865 35 K CB 1.038 33.389 32.500 -0.248 0.000 1.444 35 K HN 0.386 nan 8.250 nan 0.000 0.433 36 T N 0.181 114.629 114.554 -0.178 0.000 2.882 36 T HA 0.621 4.969 4.350 -0.003 0.000 0.287 36 T C 0.701 175.401 174.700 0.000 0.000 1.014 36 T CA -0.629 61.490 62.100 0.033 0.000 1.049 36 T CB 0.381 69.366 68.868 0.196 0.000 1.001 36 T HN 0.741 nan 8.240 nan 0.000 0.525 37 I N -1.724 118.878 120.570 0.054 0.000 3.229 37 I HA 0.566 4.734 4.170 -0.003 0.000 0.313 37 I C 0.678 176.870 176.117 0.125 0.000 1.317 37 I CA -1.113 60.253 61.300 0.110 0.000 0.940 37 I CB 1.127 39.200 38.000 0.121 0.000 1.315 37 I HN 1.314 nan 8.210 nan 0.000 0.484 38 C N 1.360 120.808 119.300 0.246 0.000 0.168 38 C HA -0.159 4.299 4.460 -0.003 0.000 0.017 38 C C -1.512 173.545 174.990 0.112 0.000 0.171 38 C CA 1.093 60.206 59.018 0.158 0.000 0.499 38 C CB -3.064 24.541 27.740 -0.224 0.000 3.212 38 C HN 0.960 nan 8.230 nan 0.000 1.118 39 P HA 0.435 nan 4.420 nan 0.000 0.253 39 P C 0.498 177.824 177.300 0.044 0.000 1.459 39 P CA 1.650 64.781 63.100 0.052 0.000 0.908 39 P CB -0.173 31.547 31.700 0.033 0.000 1.470 40 G N -1.004 107.827 108.800 0.052 0.000 2.332 40 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.216 40 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.216 40 G C -0.021 174.919 174.900 0.068 0.000 1.041 40 G CA -0.660 44.475 45.100 0.058 0.000 0.836 40 G HN 0.200 nan 8.290 nan 0.000 0.530 41 K N -0.737 119.704 120.400 0.069 0.000 2.148 41 K HA 0.823 5.141 4.320 -0.003 0.000 0.239 41 K C -1.203 175.510 176.600 0.188 0.000 1.018 41 K CA -0.743 55.594 56.287 0.084 0.000 0.923 41 K CB 1.128 33.635 32.500 0.011 0.000 1.117 41 K HN 0.076 nan 8.250 nan 0.000 0.477 42 F N 1.219 121.164 119.950 -0.008 0.000 2.596 42 F HA 0.382 4.908 4.527 -0.003 0.000 0.311 42 F C -1.854 173.944 175.800 -0.003 0.000 1.116 42 F CA -1.001 56.998 58.000 -0.002 0.000 0.957 42 F CB 1.241 40.240 39.000 -0.003 0.000 1.250 42 F HN 0.228 nan 8.300 nan 0.000 0.444 43 L N 6.446 127.349 121.223 -0.533 0.000 2.385 43 L HA 0.726 5.064 4.340 -0.003 0.000 0.273 43 L C -1.958 174.717 176.870 -0.324 0.000 0.990 43 L CA -0.401 54.278 54.840 -0.269 0.000 0.821 43 L CB 1.719 43.658 42.059 -0.200 0.000 1.279 43 L HN 0.589 nan 8.230 nan 0.000 0.412 44 L N 5.795 126.961 121.223 -0.095 0.000 2.322 44 L HA 0.643 4.981 4.340 -0.003 0.000 0.281 44 L C -0.557 176.292 176.870 -0.034 0.000 1.014 44 L CA -0.376 54.441 54.840 -0.038 0.000 0.815 44 L CB 1.822 43.926 42.059 0.075 0.000 1.247 44 L HN 0.631 nan 8.230 nan 0.000 0.421 45 M N 4.835 124.410 119.600 -0.041 0.000 2.395 45 M HA 0.598 5.077 4.480 -0.003 0.000 0.307 45 M C -1.192 175.100 176.300 -0.015 0.000 1.091 45 M CA -0.422 54.862 55.300 -0.027 0.000 0.919 45 M CB 2.606 35.182 32.600 -0.041 0.000 1.662 45 M HN 0.384 nan 8.290 nan 0.000 0.440 46 L N 0.900 122.120 121.223 -0.006 0.000 2.333 46 L HA 1.027 5.365 4.340 -0.003 0.000 0.263 46 L C 0.110 176.978 176.870 -0.003 0.000 1.014 46 L CA -0.834 54.005 54.840 -0.001 0.000 0.820 46 L CB 2.341 44.404 42.059 0.006 0.000 1.352 46 L HN 0.838 nan 8.230 nan 0.000 0.421 47 G N -0.817 107.981 108.800 -0.002 0.000 2.658 47 G HA2 0.848 4.806 3.960 -0.003 0.000 0.292 47 G HA3 0.848 4.806 3.960 -0.003 0.000 0.292 47 G C -0.847 174.051 174.900 -0.003 0.000 1.320 47 G CA -0.294 44.804 45.100 -0.003 0.000 0.933 47 G HN 0.975 nan 8.290 nan 0.000 0.476 48 G N -0.693 108.105 108.800 -0.004 0.000 2.352 48 G HA2 0.347 4.305 3.960 -0.003 0.000 0.283 48 G HA3 0.347 4.305 3.960 -0.003 0.000 0.283 48 G C -1.647 173.250 174.900 -0.007 0.000 1.308 48 G CA -0.781 44.316 45.100 -0.006 0.000 0.892 48 G HN 0.631 nan 8.290 nan 0.000 0.504 49 D N -0.208 120.188 120.400 -0.007 0.000 2.382 49 D HA 0.220 4.858 4.640 -0.003 0.000 0.240 49 D C 1.659 177.957 176.300 -0.004 0.000 1.146 49 D CA 0.054 54.050 54.000 -0.007 0.000 0.897 49 D CB 2.064 42.860 40.800 -0.007 0.000 1.197 49 D HN 0.341 nan 8.370 nan 0.000 0.432 50 V N 2.752 122.664 119.914 -0.004 0.000 2.392 50 V HA -0.173 3.945 4.120 -0.003 0.000 0.249 50 V C 2.062 178.156 176.094 -0.000 0.000 1.059 50 V CA 2.654 64.954 62.300 -0.001 0.000 1.051 50 V CB -0.581 31.241 31.823 -0.000 0.000 0.658 50 V HN 0.749 nan 8.190 nan 0.000 0.455 51 G N -0.909 107.891 108.800 -0.001 0.000 2.418 51 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 51 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 51 G C 1.720 176.620 174.900 0.001 0.000 1.158 51 G CA 0.990 46.090 45.100 0.000 0.000 0.771 51 G HN 0.745 nan 8.290 nan 0.000 0.545 52 A N -0.172 122.648 122.820 0.000 0.000 1.970 52 A HA 0.243 4.561 4.320 -0.003 0.000 0.216 52 A C 2.536 180.122 177.584 0.002 0.000 1.170 52 A CA 1.463 53.501 52.037 0.001 0.000 0.645 52 A CB -0.316 18.684 19.000 0.000 0.000 0.816 52 A HN 0.228 nan 8.150 nan 0.000 0.447 53 V N 0.346 120.262 119.914 0.002 0.000 2.379 53 V HA -0.272 3.847 4.120 -0.003 0.000 0.245 53 V C 2.572 178.669 176.094 0.004 0.000 1.044 53 V CA 2.080 64.382 62.300 0.003 0.000 1.036 53 V CB -0.859 30.965 31.823 0.002 0.000 0.664 53 V HN 0.672 nan 8.190 nan 0.000 0.453 54 Q N 0.009 119.811 119.800 0.004 0.000 2.167 54 Q HA -0.295 4.044 4.340 -0.003 0.000 0.202 54 Q C 2.231 178.233 176.000 0.004 0.000 0.970 54 Q CA 1.806 57.611 55.803 0.004 0.000 0.855 54 Q CB -0.245 28.495 28.738 0.003 0.000 0.911 54 Q HN 0.705 nan 8.270 nan 0.000 0.438 55 Q N 1.205 121.007 119.800 0.004 0.000 2.083 55 Q HA -0.093 4.246 4.340 -0.003 0.000 0.198 55 Q C 1.991 177.994 176.000 0.005 0.000 0.969 55 Q CA 1.598 57.404 55.803 0.004 0.000 0.838 55 Q CB -0.311 28.429 28.738 0.003 0.000 0.900 55 Q HN 0.309 nan 8.270 nan 0.000 0.436 56 A N 0.741 123.565 122.820 0.006 0.000 1.877 56 A HA -0.117 4.202 4.320 -0.003 0.000 0.216 56 A C 2.033 179.623 177.584 0.011 0.000 1.186 56 A CA 1.549 53.591 52.037 0.009 0.000 0.620 56 A CB -0.633 18.373 19.000 0.010 0.000 0.822 56 A HN 0.502 nan 8.150 nan 0.000 0.443 57 I N -0.265 120.311 120.570 0.010 0.000 2.617 57 I HA -0.126 4.043 4.170 -0.003 0.000 0.256 57 I C 2.830 178.953 176.117 0.010 0.000 1.167 57 I CA 1.133 62.440 61.300 0.012 0.000 1.469 57 I CB -1.494 36.513 38.000 0.010 0.000 1.098 57 I HN 0.362 nan 8.210 nan 0.000 0.436 58 A N 0.734 123.558 122.820 0.008 0.000 1.877 58 A HA -0.192 4.127 4.320 -0.003 0.000 0.216 58 A C 2.422 180.010 177.584 0.006 0.000 1.186 58 A CA 2.358 54.399 52.037 0.006 0.000 0.620 58 A CB -1.047 17.956 19.000 0.004 0.000 0.822 58 A HN 0.366 nan 8.150 nan 0.000 0.443 59 T N -0.268 114.290 114.554 0.006 0.000 2.684 59 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 59 T C 1.902 176.606 174.700 0.007 0.000 1.036 59 T CA 1.707 63.810 62.100 0.006 0.000 1.148 59 T CB -0.596 68.276 68.868 0.006 0.000 0.863 59 T HN 0.596 nan 8.240 nan 0.000 0.436 60 G N 0.462 109.269 108.800 0.011 0.000 2.408 60 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.215 60 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.215 60 G C 1.728 176.636 174.900 0.014 0.000 1.156 60 G CA 1.140 46.249 45.100 0.016 0.000 0.793 60 G HN 0.424 nan 8.290 nan 0.000 0.535 61 T N 0.774 115.336 114.554 0.012 0.000 2.708 61 T HA -0.167 4.181 4.350 -0.003 0.000 0.266 61 T C 2.674 177.378 174.700 0.006 0.000 1.037 61 T CA 1.758 63.864 62.100 0.010 0.000 1.146 61 T CB -0.367 68.506 68.868 0.008 0.000 0.865 61 T HN 0.335 nan 8.240 nan 0.000 0.435 62 S N 0.621 116.323 115.700 0.005 0.000 2.359 62 S HA -0.103 4.365 4.470 -0.003 0.000 0.224 62 S C 2.005 176.605 174.600 0.000 0.000 1.035 62 S CA 0.864 59.065 58.200 0.002 0.000 1.018 62 S CB -0.489 62.712 63.200 0.002 0.000 0.876 62 S HN 0.191 nan 8.310 nan 0.000 0.448 63 L N 1.864 123.087 121.223 0.001 0.000 2.081 63 L HA -0.008 4.330 4.340 -0.003 0.000 0.212 63 L C 2.811 179.679 176.870 -0.003 0.000 1.080 63 L CA 1.876 56.715 54.840 -0.003 0.000 0.754 63 L CB -1.586 40.472 42.059 -0.003 0.000 0.893 63 L HN 0.438 nan 8.230 nan 0.000 0.433 64 A N -1.195 121.626 122.820 0.001 0.000 1.933 64 A HA 0.113 4.431 4.320 -0.003 0.000 0.218 64 A C 1.954 179.537 177.584 -0.001 0.000 1.175 64 A CA 1.454 53.492 52.037 0.003 0.000 0.628 64 A CB -1.097 17.910 19.000 0.011 0.000 0.814 64 A HN 0.524 nan 8.150 nan 0.000 0.444 65 G N 0.663 109.463 108.800 -0.001 0.000 2.698 65 G HA2 -0.493 3.465 3.960 -0.003 0.000 0.337 65 G HA3 -0.493 3.465 3.960 -0.003 0.000 0.337 65 G C 0.567 175.466 174.900 -0.002 0.000 1.286 65 G CA 1.368 46.467 45.100 -0.002 0.000 1.000 65 G HN 1.002 nan 8.290 nan 0.000 0.547 66 D N 0.374 120.771 120.400 -0.004 0.000 2.349 66 D HA 0.155 4.793 4.640 -0.003 0.000 0.224 66 D C 2.186 178.483 176.300 -0.004 0.000 1.029 66 D CA 0.955 54.953 54.000 -0.004 0.000 0.879 66 D CB -0.193 40.603 40.800 -0.006 0.000 0.906 66 D HN 0.523 nan 8.370 nan 0.000 0.528 67 M N -0.253 119.345 119.600 -0.003 0.000 2.495 67 M HA 0.161 4.639 4.480 -0.003 0.000 0.237 67 M C 0.268 176.572 176.300 0.007 0.000 1.131 67 M CA -0.404 54.895 55.300 -0.001 0.000 1.032 67 M CB 0.331 32.928 32.600 -0.004 0.000 1.513 67 M HN 0.013 nan 8.290 nan 0.000 0.488 68 L N 0.375 121.602 121.223 0.006 0.000 2.410 68 L HA 0.098 4.436 4.340 -0.003 0.000 0.273 68 L C 0.825 177.698 176.870 0.006 0.000 1.144 68 L CA 0.169 55.015 54.840 0.011 0.000 0.863 68 L CB 0.855 42.919 42.059 0.009 0.000 1.140 68 L HN -0.070 nan 8.230 nan 0.000 0.463 69 V N 3.010 122.929 119.914 0.008 0.000 2.500 69 V HA 0.193 4.311 4.120 -0.003 0.000 0.243 69 V C 0.264 176.357 176.094 -0.001 0.000 1.039 69 V CA 1.143 63.442 62.300 -0.002 0.000 1.053 69 V CB -0.448 31.371 31.823 -0.006 0.000 0.695 69 V HN 0.958 nan 8.190 nan 0.000 0.463 70 D N -1.668 118.735 120.400 0.005 0.000 2.912 70 D HA 0.377 5.016 4.640 -0.003 0.000 0.263 70 D C -1.257 175.049 176.300 0.010 0.000 1.152 70 D CA 0.330 54.333 54.000 0.006 0.000 0.728 70 D CB 1.772 42.574 40.800 0.004 0.000 1.337 70 D HN 0.283 nan 8.370 nan 0.000 0.435 71 S N 0.497 116.203 115.700 0.010 0.000 2.579 71 S HA 0.922 5.390 4.470 -0.003 0.000 0.272 71 S C -1.717 172.888 174.600 0.009 0.000 1.141 71 S CA -0.701 57.505 58.200 0.011 0.000 0.843 71 S CB 1.699 64.907 63.200 0.013 0.000 1.122 71 S HN 0.365 nan 8.310 nan 0.000 0.468 72 L N 0.339 121.568 121.223 0.009 0.000 2.582 72 L HA 0.702 5.040 4.340 -0.003 0.000 0.257 72 L C -1.324 175.551 176.870 0.008 0.000 0.974 72 L CA -0.569 54.277 54.840 0.009 0.000 0.851 72 L CB 1.974 44.039 42.059 0.010 0.000 1.424 72 L HN 0.701 nan 8.230 nan 0.000 0.412 73 V N 2.528 122.447 119.914 0.008 0.000 2.531 73 V HA 0.531 4.649 4.120 -0.003 0.000 0.301 73 V C -0.668 175.430 176.094 0.008 0.000 1.034 73 V CA -0.484 61.820 62.300 0.007 0.000 0.865 73 V CB 1.968 33.794 31.823 0.006 0.000 0.995 73 V HN 0.511 nan 8.190 nan 0.000 0.424 74 L N 7.808 129.036 121.223 0.008 0.000 2.277 74 L HA 0.486 4.824 4.340 -0.003 0.000 0.284 74 L C -2.280 174.596 176.870 0.010 0.000 1.028 74 L CA -1.585 53.261 54.840 0.010 0.000 0.835 74 L CB 1.735 43.801 42.059 0.012 0.000 1.215 74 L HN 0.414 nan 8.230 nan 0.000 0.425 75 P HA 0.126 nan 4.420 nan 0.000 0.276 75 P C -0.317 176.990 177.300 0.012 0.000 1.244 75 P CA -0.221 62.884 63.100 0.009 0.000 0.801 75 P CB 0.743 32.447 31.700 0.007 0.000 1.006 76 N N -0.372 118.334 118.700 0.009 0.000 2.780 76 N HA -0.093 4.646 4.740 -0.003 0.000 0.247 76 N C -0.892 174.633 175.510 0.025 0.000 1.076 76 N CA 0.628 53.686 53.050 0.013 0.000 0.688 76 N CB -1.204 37.292 38.487 0.015 0.000 0.957 76 N HN 0.342 nan 8.380 nan 0.000 0.551 77 I N 1.047 121.632 120.570 0.026 0.000 2.359 77 I HA 0.130 4.298 4.170 -0.003 0.000 0.294 77 I C 1.353 177.509 176.117 0.065 0.000 0.987 77 I CA -0.619 60.710 61.300 0.049 0.000 1.225 77 I CB 1.058 39.080 38.000 0.035 0.000 1.366 77 I HN 0.184 nan 8.210 nan 0.000 0.466 78 H N 5.297 124.366 119.070 -0.001 0.000 3.064 78 H HA -0.017 4.538 4.556 -0.003 0.000 0.329 78 H C 0.909 176.236 175.328 -0.002 0.000 1.020 78 H CA 0.708 56.756 56.048 -0.001 0.000 1.402 78 H CB 1.220 30.981 29.762 -0.000 0.000 1.379 78 H HN 0.778 nan 8.280 nan 0.000 0.594 79 A N 3.779 126.445 122.820 -0.257 0.000 1.978 79 A HA -0.213 4.105 4.320 -0.003 0.000 0.220 79 A C 2.483 180.102 177.584 0.060 0.000 1.170 79 A CA 1.774 53.760 52.037 -0.086 0.000 0.636 79 A CB -0.706 18.213 19.000 -0.135 0.000 0.810 79 A HN 0.812 nan 8.150 nan 0.000 0.448 80 S N -0.384 115.474 115.700 0.263 0.000 2.442 80 S HA -0.094 4.374 4.470 -0.003 0.000 0.236 80 S C 1.595 176.273 174.600 0.130 0.000 1.007 80 S CA 1.258 59.590 58.200 0.221 0.000 0.965 80 S CB -0.779 62.584 63.200 0.271 0.000 0.773 80 S HN 0.266 nan 8.310 nan 0.000 0.504 81 V N 1.279 121.276 119.914 0.139 0.000 2.626 81 V HA -0.083 4.036 4.120 -0.003 0.000 0.252 81 V C 2.361 178.472 176.094 0.028 0.000 1.067 81 V CA 1.261 63.596 62.300 0.059 0.000 1.081 81 V CB -0.882 30.972 31.823 0.053 0.000 0.686 81 V HN 0.360 nan 8.190 nan 0.000 0.468 82 L N 0.149 121.390 121.223 0.030 0.000 2.005 82 L HA -0.042 4.297 4.340 -0.003 0.000 0.207 82 L C 0.074 176.944 176.870 0.000 0.000 1.072 82 L CA 2.270 57.115 54.840 0.009 0.000 0.744 82 L CB -1.987 40.075 42.059 0.005 0.000 0.895 82 L HN 0.316 nan 8.230 nan 0.000 0.433 83 P HA -0.136 nan 4.420 nan 0.000 0.219 83 P C 1.287 178.582 177.300 -0.008 0.000 1.146 83 P CA 1.635 64.735 63.100 -0.000 0.000 0.808 83 P CB -0.085 31.620 31.700 0.008 0.000 0.779 84 A N -1.109 121.707 122.820 -0.008 0.000 2.119 84 A HA -0.054 4.265 4.320 -0.003 0.000 0.217 84 A C 2.143 179.704 177.584 -0.038 0.000 1.153 84 A CA 0.895 52.919 52.037 -0.022 0.000 0.692 84 A CB -1.283 17.705 19.000 -0.020 0.000 0.799 84 A HN 0.154 nan 8.150 nan 0.000 0.458 85 I N -0.205 120.344 120.570 -0.035 0.000 2.494 85 I HA -0.131 4.037 4.170 -0.003 0.000 0.250 85 I C 2.693 178.777 176.117 -0.054 0.000 1.112 85 I CA 1.282 62.551 61.300 -0.052 0.000 1.438 85 I CB 0.009 37.982 38.000 -0.044 0.000 1.111 85 I HN 0.435 nan 8.210 nan 0.000 0.431 86 S N -0.241 115.436 115.700 -0.038 0.000 2.446 86 S HA 0.190 4.659 4.470 -0.003 0.000 0.225 86 S C 1.074 175.655 174.600 -0.032 0.000 1.016 86 S CA 0.515 58.693 58.200 -0.036 0.000 0.943 86 S CB 0.017 63.203 63.200 -0.024 0.000 0.786 86 S HN 0.423 nan 8.310 nan 0.000 0.508 87 G N 0.560 109.344 108.800 -0.027 0.000 3.111 87 G HA2 0.602 4.560 3.960 -0.003 0.000 0.158 87 G HA3 0.602 4.560 3.960 -0.003 0.000 0.158 87 G C -1.663 173.222 174.900 -0.024 0.000 1.161 87 G CA -0.852 44.235 45.100 -0.022 0.000 1.025 87 G HN 0.297 nan 8.290 nan 0.000 0.619 88 L N 0.946 122.157 121.223 -0.020 0.000 2.365 88 L HA 0.432 4.770 4.340 -0.003 0.000 0.273 88 L C -0.501 176.360 176.870 -0.014 0.000 1.000 88 L CA -0.706 54.119 54.840 -0.026 0.000 0.819 88 L CB 2.225 44.265 42.059 -0.031 0.000 1.284 88 L HN 0.402 nan 8.230 nan 0.000 0.418 89 N N 0.171 118.864 118.700 -0.012 0.000 2.503 89 N HA 0.265 5.003 4.740 -0.003 0.000 0.267 89 N C -0.432 175.082 175.510 0.006 0.000 1.214 89 N CA -0.379 52.672 53.050 0.002 0.000 0.959 89 N CB 0.942 39.433 38.487 0.007 0.000 1.142 89 N HN 0.653 nan 8.380 nan 0.000 0.455 90 S N 0.103 115.815 115.700 0.019 0.000 2.580 90 S HA 0.242 4.711 4.470 -0.003 0.000 0.274 90 S C 0.026 174.655 174.600 0.048 0.000 1.329 90 S CA -0.997 57.223 58.200 0.033 0.000 1.036 90 S CB 1.095 64.317 63.200 0.037 0.000 0.919 90 S HN 0.205 nan 8.310 nan 0.000 0.515 91 V N 2.334 122.295 119.914 0.079 0.000 2.461 91 V HA 0.171 4.290 4.120 -0.003 0.000 0.275 91 V C 0.956 177.114 176.094 0.107 0.000 1.047 91 V CA -0.080 62.289 62.300 0.115 0.000 0.955 91 V CB 1.034 32.989 31.823 0.220 0.000 0.988 91 V HN 1.115 nan 8.190 nan 0.000 0.471 92 D N 3.703 124.152 120.400 0.082 0.000 2.389 92 D HA 0.101 4.739 4.640 -0.003 0.000 0.206 92 D C 0.453 176.787 176.300 0.057 0.000 1.055 92 D CA 0.224 54.260 54.000 0.059 0.000 0.856 92 D CB 0.357 41.183 40.800 0.043 0.000 0.957 92 D HN 0.526 nan 8.370 nan 0.000 0.509 93 K N -0.498 119.949 120.400 0.079 0.000 2.570 93 K HA 0.256 4.575 4.320 -0.003 0.000 0.256 93 K C -0.720 175.941 176.600 0.101 0.000 0.939 93 K CA -0.725 55.598 56.287 0.060 0.000 0.833 93 K CB 0.861 33.385 32.500 0.040 0.000 1.318 93 K HN -0.036 nan 8.250 nan 0.000 0.433 94 R N 2.920 123.451 120.500 0.050 0.000 2.577 94 R HA 0.120 4.458 4.340 -0.003 0.000 0.344 94 R C 1.242 177.542 176.300 -0.001 0.000 1.037 94 R CA -0.402 55.728 56.100 0.050 0.000 1.102 94 R CB 0.284 30.424 30.300 -0.266 0.000 1.313 94 R HN 0.633 nan 8.270 nan 0.000 0.561 95 Q N 1.248 121.055 119.800 0.013 0.000 2.096 95 Q HA -0.048 4.291 4.340 -0.003 0.000 0.204 95 Q C -0.025 175.998 176.000 0.039 0.000 0.982 95 Q CA 1.680 57.484 55.803 0.002 0.000 0.850 95 Q CB 0.187 28.928 28.738 0.005 0.000 0.901 95 Q HN 0.502 nan 8.270 nan 0.000 0.422 96 A N -0.854 122.015 122.820 0.082 0.000 2.556 96 A HA 0.642 4.960 4.320 -0.003 0.000 0.294 96 A C -1.527 176.139 177.584 0.136 0.000 1.091 96 A CA -0.687 51.407 52.037 0.095 0.000 0.704 96 A CB 2.178 21.210 19.000 0.054 0.000 1.300 96 A HN 0.048 nan 8.150 nan 0.000 0.406 97 V N 0.356 120.345 119.914 0.125 0.000 2.680 97 V HA 0.786 4.904 4.120 -0.003 0.000 0.309 97 V C 0.596 176.716 176.094 0.042 0.000 1.052 97 V CA 0.076 62.430 62.300 0.090 0.000 0.908 97 V CB 2.038 33.919 31.823 0.096 0.000 1.001 97 V HN 1.377 nan 8.190 nan 0.000 0.431 98 G N 3.704 112.516 108.800 0.020 0.000 2.482 98 G HA2 0.829 4.787 3.960 -0.003 0.000 0.317 98 G HA3 0.829 4.787 3.960 -0.003 0.000 0.317 98 G C -1.309 173.589 174.900 -0.003 0.000 1.241 98 G CA -0.562 44.537 45.100 -0.001 0.000 0.967 98 G HN 0.592 nan 8.290 nan 0.000 0.482 99 I N 0.697 121.255 120.570 -0.019 0.000 2.569 99 I HA 0.431 4.599 4.170 -0.003 0.000 0.290 99 I C -0.848 175.251 176.117 -0.029 0.000 1.088 99 I CA -1.075 60.223 61.300 -0.003 0.000 1.047 99 I CB 2.569 40.545 38.000 -0.040 0.000 1.237 99 I HN 0.124 nan 8.210 nan 0.000 0.421 100 V N 4.611 124.532 119.914 0.012 0.000 2.531 100 V HA 0.412 4.530 4.120 -0.003 0.000 0.301 100 V C -0.508 175.613 176.094 0.045 0.000 1.034 100 V CA -0.551 61.742 62.300 -0.012 0.000 0.865 100 V CB 2.074 33.889 31.823 -0.013 0.000 0.995 100 V HN 0.773 nan 8.190 nan 0.000 0.424 101 E N 2.841 123.050 120.200 0.014 0.000 2.199 101 E HA 0.745 5.093 4.350 -0.003 0.000 0.269 101 E C -0.653 175.923 176.600 -0.041 0.000 0.899 101 E CA -0.383 56.028 56.400 0.018 0.000 0.772 101 E CB 1.963 31.642 29.700 -0.035 0.000 1.155 101 E HN 0.878 nan 8.360 nan 0.000 0.408 102 T N 0.022 114.540 114.554 -0.059 0.000 2.901 102 T HA 0.425 4.774 4.350 -0.003 0.000 0.293 102 T C -0.997 173.631 174.700 -0.120 0.000 1.084 102 T CA -0.824 61.251 62.100 -0.042 0.000 1.008 102 T CB 0.572 69.466 68.868 0.042 0.000 1.170 102 T HN 0.479 nan 8.240 nan 0.000 0.509 103 W N 2.884 124.222 121.300 0.063 0.000 2.358 103 W HA 0.468 5.126 4.660 -0.004 0.000 0.307 103 W C 0.482 177.030 176.519 0.048 0.000 1.203 103 W CA 0.761 58.141 57.345 0.059 0.000 1.279 103 W CB 0.486 29.976 29.460 0.050 0.000 1.264 103 W HN 1.325 nan 8.180 nan 0.000 0.474 104 S N 0.823 116.719 115.700 0.326 0.000 2.915 104 S HA -0.192 4.276 4.470 -0.003 0.000 0.856 104 S C -0.121 174.546 174.600 0.112 0.000 0.921 104 S CA -0.440 57.877 58.200 0.196 0.000 1.422 104 S CB -0.906 62.390 63.200 0.161 0.000 1.018 104 S HN 0.465 nan 8.310 nan 0.000 0.230 105 V N 3.331 123.291 119.914 0.076 0.000 2.548 105 V HA 0.014 4.133 4.120 -0.003 0.000 0.249 105 V C 3.143 179.255 176.094 0.030 0.000 1.055 105 V CA 2.266 64.587 62.300 0.034 0.000 1.065 105 V CB -1.821 30.007 31.823 0.009 0.000 0.681 105 V HN 1.408 nan 8.190 nan 0.000 0.462 106 A N 0.767 123.611 122.820 0.039 0.000 1.873 106 A HA -0.226 4.093 4.320 -0.003 0.000 0.218 106 A C 2.478 180.085 177.584 0.038 0.000 1.193 106 A CA 2.535 54.592 52.037 0.034 0.000 0.629 106 A CB -0.966 18.055 19.000 0.036 0.000 0.826 106 A HN 0.592 nan 8.150 nan 0.000 0.447 107 A N -1.435 121.419 122.820 0.056 0.000 1.902 107 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 107 A C 2.428 180.037 177.584 0.042 0.000 1.181 107 A CA 1.796 53.867 52.037 0.057 0.000 0.623 107 A CB -1.404 17.648 19.000 0.087 0.000 0.818 107 A HN 0.783 nan 8.150 nan 0.000 0.443 108 C N -0.672 118.652 119.300 0.039 0.000 2.446 108 C HA -0.018 4.440 4.460 -0.003 0.000 0.277 108 C C 2.590 177.585 174.990 0.009 0.000 1.275 108 C CA 0.991 60.022 59.018 0.022 0.000 1.727 108 C CB -1.377 26.371 27.740 0.013 0.000 2.010 108 C HN 0.596 nan 8.230 nan 0.000 0.486 109 I N 0.012 120.587 120.570 0.008 0.000 2.202 109 I HA -0.202 3.966 4.170 -0.003 0.000 0.242 109 I C 2.685 178.809 176.117 0.011 0.000 1.091 109 I CA 1.606 62.909 61.300 0.005 0.000 1.368 109 I CB -0.550 37.452 38.000 0.004 0.000 1.058 109 I HN 0.375 nan 8.210 nan 0.000 0.410 110 C N 0.725 120.035 119.300 0.016 0.000 2.413 110 C HA -0.157 4.302 4.460 -0.003 0.000 0.276 110 C C 3.193 178.191 174.990 0.013 0.000 1.248 110 C CA 0.999 60.028 59.018 0.017 0.000 1.742 110 C CB -1.226 26.526 27.740 0.021 0.000 2.017 110 C HN 0.604 nan 8.230 nan 0.000 0.481 111 A N 0.402 123.229 122.820 0.013 0.000 1.898 111 A HA 0.079 4.397 4.320 -0.003 0.000 0.216 111 A C 2.370 179.952 177.584 -0.003 0.000 1.181 111 A CA 2.044 54.085 52.037 0.007 0.000 0.620 111 A CB -0.925 18.081 19.000 0.010 0.000 0.819 111 A HN 0.567 nan 8.150 nan 0.000 0.442 112 A N -0.011 122.807 122.820 -0.004 0.000 1.902 112 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 112 A C 1.831 179.402 177.584 -0.022 0.000 1.181 112 A CA 2.215 54.243 52.037 -0.015 0.000 0.623 112 A CB -0.765 18.226 19.000 -0.014 0.000 0.818 112 A HN 0.564 nan 8.150 nan 0.000 0.443 113 D N -0.642 119.756 120.400 -0.004 0.000 2.092 113 D HA -0.182 4.457 4.640 -0.003 0.000 0.193 113 D C 2.206 178.500 176.300 -0.010 0.000 0.994 113 D CA 1.508 55.512 54.000 0.007 0.000 0.828 113 D CB -0.091 40.728 40.800 0.033 0.000 0.963 113 D HN 0.321 nan 8.370 nan 0.000 0.450 114 R N 0.301 120.798 120.500 -0.005 0.000 2.091 114 R HA -0.094 4.244 4.340 -0.003 0.000 0.238 114 R C 2.378 178.664 176.300 -0.024 0.000 1.136 114 R CA 1.153 57.248 56.100 -0.008 0.000 0.959 114 R CB -0.814 29.485 30.300 -0.001 0.000 0.856 114 R HN 0.263 nan 8.270 nan 0.000 0.437 115 A N 0.936 123.737 122.820 -0.031 0.000 1.873 115 A HA -0.144 4.175 4.320 -0.003 0.000 0.218 115 A C 2.479 180.022 177.584 -0.070 0.000 1.193 115 A CA 1.823 53.835 52.037 -0.042 0.000 0.629 115 A CB -0.689 18.288 19.000 -0.038 0.000 0.826 115 A HN 0.134 nan 8.150 nan 0.000 0.447 116 V N -0.083 119.764 119.914 -0.110 0.000 2.548 116 V HA -0.191 3.927 4.120 -0.003 0.000 0.249 116 V C 2.316 178.289 176.094 -0.203 0.000 1.055 116 V CA 2.161 64.333 62.300 -0.213 0.000 1.065 116 V CB -0.541 31.057 31.823 -0.376 0.000 0.681 116 V HN 0.536 nan 8.190 nan 0.000 0.462 117 K N 0.114 120.448 120.400 -0.111 0.000 2.296 117 K HA 0.090 4.408 4.320 -0.003 0.000 0.200 117 K C 1.750 178.337 176.600 -0.021 0.000 1.048 117 K CA 1.091 57.358 56.287 -0.034 0.000 0.966 117 K CB -0.050 32.461 32.500 0.019 0.000 0.754 117 K HN 0.456 nan 8.250 nan 0.000 0.466 118 A N 0.939 123.741 122.820 -0.030 0.000 2.390 118 A HA 0.108 4.426 4.320 -0.003 0.000 0.232 118 A C 0.624 178.195 177.584 -0.021 0.000 1.233 118 A CA -0.062 51.965 52.037 -0.017 0.000 0.907 118 A CB 0.237 19.228 19.000 -0.014 0.000 0.967 118 A HN 0.232 nan 8.150 nan 0.000 0.512 119 S N -1.512 114.168 115.700 -0.033 0.000 2.794 119 S HA 0.451 4.919 4.470 -0.003 0.000 0.299 119 S C -0.468 174.113 174.600 -0.032 0.000 1.179 119 S CA -0.655 57.528 58.200 -0.027 0.000 0.838 119 S CB 0.714 63.896 63.200 -0.028 0.000 1.206 119 S HN 0.002 nan 8.310 nan 0.000 0.523 120 N N 0.794 119.481 118.700 -0.022 0.000 2.275 120 N HA 0.229 4.967 4.740 -0.003 0.000 0.236 120 N C 0.360 175.859 175.510 -0.019 0.000 1.154 120 N CA 0.074 53.112 53.050 -0.019 0.000 0.866 120 N CB 0.730 39.214 38.487 -0.004 0.000 1.093 120 N HN 0.655 nan 8.380 nan 0.000 0.515 121 V N -0.983 118.915 119.914 -0.026 0.000 3.185 121 V HA 0.316 4.434 4.120 -0.003 0.000 0.305 121 V C 0.676 176.756 176.094 -0.023 0.000 1.090 121 V CA -0.263 62.027 62.300 -0.016 0.000 1.107 121 V CB 0.410 32.225 31.823 -0.015 0.000 1.061 121 V HN 0.019 nan 8.190 nan 0.000 0.480 122 T N 4.509 119.061 114.554 -0.003 0.000 2.780 122 T HA 0.440 4.788 4.350 -0.003 0.000 0.294 122 T C -0.248 174.444 174.700 -0.014 0.000 0.949 122 T CA -0.094 62.004 62.100 -0.003 0.000 1.074 122 T CB 0.887 69.768 68.868 0.021 0.000 0.910 122 T HN 0.794 nan 8.240 nan 0.000 0.501 123 L N 6.216 127.422 121.223 -0.028 0.000 2.342 123 L HA 0.243 4.581 4.340 -0.003 0.000 0.285 123 L C 0.992 177.851 176.870 -0.019 0.000 1.095 123 L CA 0.334 55.158 54.840 -0.027 0.000 0.843 123 L CB 0.089 42.127 42.059 -0.035 0.000 1.201 123 L HN 0.540 nan 8.230 nan 0.000 0.445 124 V N 5.167 125.066 119.914 -0.024 0.000 2.346 124 V HA 0.057 4.175 4.120 -0.003 0.000 0.244 124 V C 0.995 177.064 176.094 -0.042 0.000 1.037 124 V CA 1.584 63.862 62.300 -0.036 0.000 1.029 124 V CB -0.787 30.996 31.823 -0.067 0.000 0.663 124 V HN 0.952 nan 8.190 nan 0.000 0.454 125 R N -1.557 118.915 120.500 -0.046 0.000 2.709 125 R HA 0.631 4.970 4.340 -0.003 0.000 0.270 125 R C -2.276 173.975 176.300 -0.081 0.000 1.038 125 R CA -0.706 55.359 56.100 -0.059 0.000 0.872 125 R CB 1.942 32.203 30.300 -0.066 0.000 1.259 125 R HN -0.132 nan 8.270 nan 0.000 0.473 126 V N 1.712 121.564 119.914 -0.103 0.000 2.588 126 V HA 0.449 4.567 4.120 -0.003 0.000 0.304 126 V C -0.786 175.189 176.094 -0.199 0.000 1.042 126 V CA -0.599 61.614 62.300 -0.145 0.000 0.877 126 V CB 1.662 33.428 31.823 -0.095 0.000 0.996 126 V HN 0.697 nan 8.190 nan 0.000 0.425 127 H N 5.554 124.320 119.070 -0.505 0.000 2.529 127 H HA 0.629 5.183 4.556 -0.003 0.000 0.348 127 H C -1.313 173.792 175.328 -0.372 0.000 1.079 127 H CA -0.825 54.902 56.048 -0.536 0.000 1.198 127 H CB 1.892 31.050 29.762 -1.008 0.000 1.521 127 H HN 0.585 nan 8.280 nan 0.000 0.514 128 M N 4.170 123.448 119.600 -0.538 0.000 2.167 128 M HA 0.316 4.794 4.480 -0.003 0.000 0.333 128 M C 1.153 177.294 176.300 -0.265 0.000 1.030 128 M CA -0.577 54.561 55.300 -0.271 0.000 0.963 128 M CB 2.011 34.510 32.600 -0.169 0.000 1.589 128 M HN 0.694 nan 8.290 nan 0.000 0.431 129 A N 3.144 125.932 122.820 -0.052 0.000 1.865 129 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 129 A C 1.024 178.564 177.584 -0.074 0.000 1.191 129 A CA 2.083 54.086 52.037 -0.056 0.000 0.623 129 A CB -0.103 18.864 19.000 -0.056 0.000 0.826 129 A HN 0.730 nan 8.150 nan 0.000 0.444 130 F N -2.462 117.482 119.950 -0.010 0.000 2.071 130 F HA 0.540 5.065 4.527 -0.002 0.000 0.206 130 F C 1.442 177.223 175.800 -0.030 0.000 1.258 130 F CA -0.192 57.807 58.000 -0.002 0.000 1.283 130 F CB -0.386 38.643 39.000 0.047 0.000 1.834 130 F HN 0.281 nan 8.300 nan 0.000 0.216 131 G N -0.151 108.793 108.800 0.240 0.000 3.209 131 G HA2 0.347 4.306 3.960 -0.003 0.000 0.236 131 G HA3 0.347 4.306 3.960 -0.003 0.000 0.236 131 G C 0.885 175.829 174.900 0.073 0.000 1.329 131 G CA -0.401 44.746 45.100 0.078 0.000 1.015 131 G HN 0.315 nan 8.290 nan 0.000 0.571 132 I N 0.493 121.084 120.570 0.036 0.000 2.181 132 I HA -0.249 3.919 4.170 -0.003 0.000 0.247 132 I C 2.478 178.641 176.117 0.077 0.000 1.081 132 I CA 2.063 63.387 61.300 0.040 0.000 1.340 132 I CB -0.200 37.812 38.000 0.020 0.000 1.036 132 I HN 0.531 nan 8.210 nan 0.000 0.417 133 G N -0.303 108.551 108.800 0.090 0.000 3.088 133 G HA2 0.263 4.221 3.960 -0.003 0.000 0.217 133 G HA3 0.263 4.221 3.960 -0.003 0.000 0.217 133 G C 0.706 175.766 174.900 0.266 0.000 1.159 133 G CA 0.402 45.580 45.100 0.130 0.000 0.760 133 G HN 0.476 nan 8.290 nan 0.000 0.550 134 G N 0.032 109.007 108.800 0.293 0.000 2.535 134 G HA2 0.410 4.368 3.960 -0.003 0.000 0.282 134 G HA3 0.410 4.368 3.960 -0.003 0.000 0.282 134 G C -0.123 174.978 174.900 0.336 0.000 1.350 134 G CA -0.689 44.672 45.100 0.434 0.000 1.039 134 G HN 0.040 nan 8.290 nan 0.000 0.509 135 K N -0.934 119.530 120.400 0.107 0.000 2.401 135 K HA 0.294 4.612 4.320 -0.003 0.000 0.278 135 K C -0.654 175.935 176.600 -0.018 0.000 1.018 135 K CA 0.137 56.299 56.287 -0.208 0.000 0.981 135 K CB 0.819 33.100 32.500 -0.364 0.000 0.933 135 K HN 0.372 nan 8.250 nan 0.000 0.477 136 C N 2.171 121.466 119.300 -0.009 0.000 3.090 136 C HA 0.648 5.106 4.460 -0.003 0.000 0.305 136 C C -1.164 173.897 174.990 0.118 0.000 1.292 136 C CA -1.046 57.990 59.018 0.030 0.000 1.482 136 C CB 0.923 28.663 27.740 -0.000 0.000 1.897 136 C HN 0.930 nan 8.230 nan 0.000 0.469 137 Y N -0.133 120.169 120.300 0.003 0.000 2.581 137 Y HA 0.827 5.376 4.550 -0.002 0.000 0.337 137 Y C -0.837 175.062 175.900 -0.001 0.000 1.108 137 Y CA -1.391 56.698 58.100 -0.018 0.000 1.033 137 Y CB 0.931 39.369 38.460 -0.036 0.000 1.318 137 Y HN 0.772 nan 8.280 nan 0.000 0.459 138 M N 1.960 121.646 119.600 0.144 0.000 2.598 138 M HA 0.916 5.394 4.480 -0.003 0.000 0.317 138 M C -1.864 174.514 176.300 0.129 0.000 1.179 138 M CA -1.153 54.178 55.300 0.051 0.000 0.936 138 M CB 2.388 34.997 32.600 0.015 0.000 1.713 138 M HN 0.439 nan 8.290 nan 0.000 0.460 139 V N 2.246 122.198 119.914 0.063 0.000 2.588 139 V HA 0.684 4.802 4.120 -0.003 0.000 0.304 139 V C -0.482 175.612 176.094 0.001 0.000 1.042 139 V CA -0.664 61.664 62.300 0.046 0.000 0.877 139 V CB 1.984 33.830 31.823 0.039 0.000 0.996 139 V HN 0.809 nan 8.190 nan 0.000 0.425 140 V N 2.808 122.722 119.914 0.001 0.000 2.960 140 V HA 0.995 5.114 4.120 -0.003 0.000 0.315 140 V C 0.004 176.106 176.094 0.013 0.000 1.087 140 V CA -0.430 61.869 62.300 -0.002 0.000 0.982 140 V CB 2.165 33.984 31.823 -0.006 0.000 1.039 140 V HN 1.080 nan 8.190 nan 0.000 0.437 141 A N 1.126 123.963 122.820 0.028 0.000 2.520 141 A HA 1.018 5.337 4.320 -0.003 0.000 0.298 141 A C -0.264 177.359 177.584 0.064 0.000 1.051 141 A CA 0.128 52.208 52.037 0.072 0.000 0.690 141 A CB 1.961 21.028 19.000 0.113 0.000 1.281 141 A HN 1.806 nan 8.150 nan 0.000 0.402 142 G N 0.587 109.430 108.800 0.072 0.000 2.323 142 G HA2 0.467 4.425 3.960 -0.003 0.000 0.291 142 G HA3 0.467 4.425 3.960 -0.003 0.000 0.291 142 G C -1.422 173.501 174.900 0.039 0.000 1.278 142 G CA -0.070 45.058 45.100 0.046 0.000 0.860 142 G HN 1.180 nan 8.290 nan 0.000 0.504 143 D N -0.335 120.079 120.400 0.023 0.000 2.382 143 D HA 0.159 4.797 4.640 -0.003 0.000 0.240 143 D C 1.759 178.068 176.300 0.015 0.000 1.146 143 D CA 0.110 54.119 54.000 0.015 0.000 0.897 143 D CB 1.619 42.424 40.800 0.008 0.000 1.197 143 D HN 0.231 nan 8.370 nan 0.000 0.432 144 V N 2.671 122.593 119.914 0.012 0.000 2.287 144 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 144 V C 2.746 178.844 176.094 0.006 0.000 1.053 144 V CA 1.976 64.283 62.300 0.012 0.000 1.027 144 V CB -0.992 30.836 31.823 0.009 0.000 0.646 144 V HN 0.614 nan 8.190 nan 0.000 0.447 145 S N -0.177 115.525 115.700 0.003 0.000 2.370 145 S HA -0.255 4.213 4.470 -0.003 0.000 0.226 145 S C 1.867 176.467 174.600 -0.001 0.000 1.033 145 S CA 1.816 60.016 58.200 0.000 0.000 1.011 145 S CB -0.470 62.730 63.200 -0.000 0.000 0.852 145 S HN 0.675 nan 8.310 nan 0.000 0.457 146 D N 0.963 121.363 120.400 0.001 0.000 2.097 146 D HA -0.056 4.582 4.640 -0.003 0.000 0.197 146 D C 1.901 178.199 176.300 -0.004 0.000 0.984 146 D CA 0.710 54.709 54.000 -0.002 0.000 0.826 146 D CB -0.273 40.527 40.800 0.001 0.000 0.973 146 D HN 0.167 nan 8.370 nan 0.000 0.460 147 V N 0.566 120.481 119.914 0.002 0.000 2.343 147 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 147 V C 2.068 178.157 176.094 -0.008 0.000 1.051 147 V CA 1.887 64.187 62.300 0.001 0.000 1.036 147 V CB -0.727 31.104 31.823 0.013 0.000 0.654 147 V HN 0.227 nan 8.190 nan 0.000 0.451 148 N N 0.498 119.193 118.700 -0.007 0.000 2.104 148 N HA -0.239 4.500 4.740 -0.003 0.000 0.190 148 N C 1.831 177.331 175.510 -0.017 0.000 1.024 148 N CA 1.671 54.712 53.050 -0.013 0.000 0.853 148 N CB -0.259 38.221 38.487 -0.010 0.000 1.008 148 N HN 0.531 nan 8.380 nan 0.000 0.424 149 N N 0.750 119.442 118.700 -0.013 0.000 2.106 149 N HA -0.079 4.660 4.740 -0.003 0.000 0.188 149 N C 1.524 177.023 175.510 -0.018 0.000 1.029 149 N CA 1.569 54.611 53.050 -0.014 0.000 0.848 149 N CB -0.421 38.059 38.487 -0.011 0.000 1.007 149 N HN 0.254 nan 8.380 nan 0.000 0.423 150 A N 0.289 123.097 122.820 -0.019 0.000 1.892 150 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 150 A C 2.508 180.077 177.584 -0.026 0.000 1.188 150 A CA 2.089 54.112 52.037 -0.024 0.000 0.631 150 A CB -1.117 17.869 19.000 -0.025 0.000 0.822 150 A HN 0.200 nan 8.150 nan 0.000 0.447 151 V N -0.343 119.554 119.914 -0.028 0.000 2.407 151 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 151 V C 2.733 178.802 176.094 -0.042 0.000 1.055 151 V CA 2.408 64.685 62.300 -0.039 0.000 1.049 151 V CB -1.266 30.527 31.823 -0.049 0.000 0.662 151 V HN 0.639 nan 8.190 nan 0.000 0.455 152 T N 0.130 114.663 114.554 -0.034 0.000 2.674 152 T HA -0.183 4.165 4.350 -0.003 0.000 0.265 152 T C 1.973 176.659 174.700 -0.023 0.000 1.039 152 T CA 1.805 63.887 62.100 -0.030 0.000 1.150 152 T CB -0.317 68.537 68.868 -0.023 0.000 0.864 152 T HN 0.279 nan 8.240 nan 0.000 0.427 153 V N 1.752 121.655 119.914 -0.019 0.000 2.332 153 V HA -0.195 3.923 4.120 -0.003 0.000 0.248 153 V C 2.883 178.970 176.094 -0.012 0.000 1.055 153 V CA 1.795 64.087 62.300 -0.013 0.000 1.038 153 V CB -1.220 30.595 31.823 -0.013 0.000 0.651 153 V HN 0.552 nan 8.190 nan 0.000 0.450 154 A N -0.833 121.976 122.820 -0.017 0.000 1.930 154 A HA -0.184 4.135 4.320 -0.003 0.000 0.217 154 A C 2.490 180.067 177.584 -0.012 0.000 1.175 154 A CA 2.082 54.112 52.037 -0.013 0.000 0.627 154 A CB -0.623 18.368 19.000 -0.016 0.000 0.815 154 A HN 0.487 nan 8.150 nan 0.000 0.443 155 S N -0.361 115.325 115.700 -0.023 0.000 2.356 155 S HA -0.153 4.315 4.470 -0.003 0.000 0.223 155 S C 1.901 176.496 174.600 -0.009 0.000 1.032 155 S CA 1.434 59.618 58.200 -0.027 0.000 1.005 155 S CB -0.296 62.874 63.200 -0.050 0.000 0.867 155 S HN 0.674 nan 8.310 nan 0.000 0.449 156 E N 0.702 120.898 120.200 -0.008 0.000 2.077 156 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 156 E C 2.309 178.914 176.600 0.008 0.000 0.989 156 E CA 1.203 57.604 56.400 0.001 0.000 0.800 156 E CB -0.262 29.437 29.700 -0.002 0.000 0.746 156 E HN 0.433 nan 8.360 nan 0.000 0.452 157 S N 0.688 116.393 115.700 0.007 0.000 2.348 157 S HA -0.166 4.302 4.470 -0.003 0.000 0.221 157 S C 2.175 176.789 174.600 0.023 0.000 1.033 157 S CA 1.391 59.599 58.200 0.013 0.000 1.010 157 S CB -0.143 63.064 63.200 0.011 0.000 0.891 157 S HN 0.307 nan 8.310 nan 0.000 0.442 158 A N 0.634 123.470 122.820 0.026 0.000 1.930 158 A HA 0.185 4.503 4.320 -0.003 0.000 0.217 158 A C 2.348 179.961 177.584 0.050 0.000 1.175 158 A CA 1.676 53.739 52.037 0.044 0.000 0.627 158 A CB -1.558 17.468 19.000 0.045 0.000 0.815 158 A HN 0.667 nan 8.150 nan 0.000 0.443 159 G N -0.378 108.443 108.800 0.036 0.000 2.422 159 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.218 159 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.218 159 G C 1.324 176.246 174.900 0.036 0.000 1.140 159 G CA 0.917 46.040 45.100 0.039 0.000 0.775 159 G HN 0.649 nan 8.290 nan 0.000 0.545 160 E N 0.438 120.656 120.200 0.029 0.000 2.171 160 E HA -0.139 4.209 4.350 -0.003 0.000 0.197 160 E C 1.841 178.459 176.600 0.030 0.000 0.997 160 E CA 1.104 57.519 56.400 0.025 0.000 0.810 160 E CB -0.031 29.682 29.700 0.021 0.000 0.738 160 E HN 0.457 nan 8.360 nan 0.000 0.467 161 K N -0.755 119.668 120.400 0.038 0.000 2.387 161 K HA 0.219 4.537 4.320 -0.003 0.000 0.198 161 K C 0.853 177.484 176.600 0.052 0.000 1.022 161 K CA 0.412 56.723 56.287 0.041 0.000 1.128 161 K CB 0.930 33.457 32.500 0.046 0.000 0.853 161 K HN 0.146 nan 8.250 nan 0.000 0.523 162 G N 1.701 110.536 108.800 0.058 0.000 2.203 162 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.263 162 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.263 162 G C 0.466 175.440 174.900 0.124 0.000 1.012 162 G CA 0.285 45.430 45.100 0.075 0.000 0.749 162 G HN 0.359 nan 8.290 nan 0.000 0.512 163 L N -0.781 120.525 121.223 0.138 0.000 2.667 163 L HA 0.422 4.761 4.340 -0.003 0.000 0.232 163 L C 1.038 178.027 176.870 0.198 0.000 1.138 163 L CA -0.593 54.379 54.840 0.221 0.000 0.921 163 L CB 0.257 42.429 42.059 0.189 0.000 1.180 163 L HN 0.262 nan 8.230 nan 0.000 0.487 164 L N -0.214 121.090 121.223 0.136 0.000 2.331 164 L HA 0.174 4.512 4.340 -0.003 0.000 0.278 164 L C 0.689 177.619 176.870 0.100 0.000 1.106 164 L CA 0.661 55.551 54.840 0.083 0.000 0.824 164 L CB 1.436 43.525 42.059 0.050 0.000 1.142 164 L HN -0.178 nan 8.230 nan 0.000 0.443 165 V N 5.184 125.116 119.914 0.031 0.000 2.627 165 V HA 0.186 4.304 4.120 -0.003 0.000 0.239 165 V C -0.329 175.847 176.094 0.136 0.000 1.077 165 V CA 0.380 62.694 62.300 0.023 0.000 1.103 165 V CB -0.037 31.666 31.823 -0.200 0.000 0.802 165 V HN 0.786 nan 8.190 nan 0.000 0.482 166 Y N 0.747 121.009 120.300 -0.063 0.000 2.656 166 Y HA 0.628 5.177 4.550 -0.001 0.000 0.334 166 Y C -0.965 174.909 175.900 -0.043 0.000 1.179 166 Y CA -1.912 56.159 58.100 -0.049 0.000 1.050 166 Y CB 1.271 39.689 38.460 -0.071 0.000 1.308 166 Y HN 0.258 nan 8.280 nan 0.000 0.456 167 R N 2.360 122.273 120.500 -0.979 0.000 2.725 167 R HA 0.861 5.200 4.340 -0.003 0.000 0.277 167 R C -1.781 174.102 176.300 -0.696 0.000 0.987 167 R CA -1.006 54.752 56.100 -0.570 0.000 0.901 167 R CB 2.203 32.303 30.300 -0.335 0.000 1.207 167 R HN 0.593 nan 8.270 nan 0.000 0.463 168 S N 1.334 116.853 115.700 -0.301 0.000 2.546 168 S HA 0.440 4.909 4.470 -0.003 0.000 0.272 168 S C -1.316 173.239 174.600 -0.074 0.000 1.140 168 S CA -0.610 57.493 58.200 -0.161 0.000 0.920 168 S CB 1.937 65.133 63.200 -0.008 0.000 1.083 168 S HN 0.405 nan 8.310 nan 0.000 0.476 169 V N 5.444 125.332 119.914 -0.044 0.000 2.398 169 V HA 0.593 4.711 4.120 -0.003 0.000 0.286 169 V C -0.627 175.474 176.094 0.013 0.000 1.026 169 V CA -0.468 61.824 62.300 -0.013 0.000 0.868 169 V CB 1.278 33.092 31.823 -0.015 0.000 0.982 169 V HN 0.794 nan 8.190 nan 0.000 0.443 170 I N 7.240 127.828 120.570 0.031 0.000 2.495 170 I HA 0.367 4.535 4.170 -0.003 0.000 0.277 170 I C -2.552 173.601 176.117 0.060 0.000 1.045 170 I CA -1.744 59.585 61.300 0.049 0.000 1.135 170 I CB 1.931 39.968 38.000 0.062 0.000 1.241 170 I HN 0.447 nan 8.210 nan 0.000 0.469 171 P HA 0.182 nan 4.420 nan 0.000 0.271 171 P C -0.534 176.793 177.300 0.044 0.000 1.218 171 P CA -0.378 62.745 63.100 0.039 0.000 0.780 171 P CB 0.399 32.113 31.700 0.023 0.000 0.901 172 R N -0.287 120.232 120.500 0.032 0.000 3.158 172 R HA -0.149 4.189 4.340 -0.003 0.000 0.244 172 R C -1.867 174.463 176.300 0.051 0.000 0.900 172 R CA -0.325 55.783 56.100 0.013 0.000 0.618 172 R CB -2.325 27.972 30.300 -0.006 0.000 1.061 172 R HN 0.480 nan 8.270 nan 0.000 0.471 173 P HA -0.108 nan 4.420 nan 0.000 0.262 173 P C 0.101 177.499 177.300 0.162 0.000 1.182 173 P CA 0.348 63.553 63.100 0.176 0.000 0.761 173 P CB 0.416 32.301 31.700 0.309 0.000 0.795 174 H N 2.736 121.852 119.070 0.077 0.000 2.972 174 H HA -0.056 4.499 4.556 -0.002 0.000 0.343 174 H C 1.456 176.838 175.328 0.090 0.000 1.054 174 H CA 0.403 56.485 56.048 0.056 0.000 1.412 174 H CB 0.747 30.533 29.762 0.040 0.000 1.385 174 H HN 0.352 nan 8.280 nan 0.000 0.600 175 E N 2.541 122.636 120.200 -0.174 0.000 2.130 175 E HA -0.170 4.178 4.350 -0.003 0.000 0.196 175 E C 1.987 178.701 176.600 0.191 0.000 0.998 175 E CA 1.398 57.788 56.400 -0.016 0.000 0.806 175 E CB -0.288 29.322 29.700 -0.151 0.000 0.738 175 E HN 0.577 nan 8.360 nan 0.000 0.459 176 S N 0.005 115.953 115.700 0.413 0.000 2.481 176 S HA 0.000 4.469 4.470 -0.003 0.000 0.231 176 S C 1.588 176.309 174.600 0.201 0.000 0.996 176 S CA 0.647 59.029 58.200 0.303 0.000 0.942 176 S CB 0.059 63.417 63.200 0.263 0.000 0.768 176 S HN 0.195 nan 8.310 nan 0.000 0.520 177 M N -0.740 118.997 119.600 0.228 0.000 2.461 177 M HA 0.138 4.617 4.480 -0.003 0.000 0.255 177 M C 1.500 177.889 176.300 0.148 0.000 1.137 177 M CA 0.066 55.447 55.300 0.135 0.000 1.086 177 M CB -0.905 31.758 32.600 0.105 0.000 1.356 177 M HN 0.528 nan 8.290 nan 0.000 0.487 178 W N 2.625 123.949 121.300 0.040 0.000 2.317 178 W HA -0.268 4.390 4.660 -0.004 0.000 0.318 178 W C 2.173 178.700 176.519 0.014 0.000 1.227 178 W CA 1.881 59.238 57.345 0.020 0.000 1.269 178 W CB -0.431 29.035 29.460 0.011 0.000 1.155 178 W HN 0.258 nan 8.180 nan 0.000 0.484 179 R N 0.658 121.145 120.500 -0.022 0.000 2.075 179 R HA -0.241 4.098 4.340 -0.003 0.000 0.232 179 R C 2.524 178.709 176.300 -0.192 0.000 1.126 179 R CA 2.055 58.061 56.100 -0.157 0.000 0.963 179 R CB -0.885 29.429 30.300 0.024 0.000 0.858 179 R HN 0.327 nan 8.270 nan 0.000 0.435 180 Q N 0.269 120.006 119.800 -0.106 0.000 2.050 180 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 180 Q C 2.147 178.056 176.000 -0.151 0.000 0.980 180 Q CA 2.057 57.797 55.803 -0.105 0.000 0.840 180 Q CB -0.052 28.644 28.738 -0.069 0.000 0.898 180 Q HN 0.393 nan 8.270 nan 0.000 0.424 181 M N -0.174 119.316 119.600 -0.184 0.000 2.082 181 M HA -0.197 4.281 4.480 -0.003 0.000 0.258 181 M C 2.135 178.265 176.300 -0.283 0.000 1.069 181 M CA 1.954 57.130 55.300 -0.207 0.000 1.102 181 M CB -0.141 32.326 32.600 -0.221 0.000 1.336 181 M HN 0.322 nan 8.290 nan 0.000 0.404 182 V N -3.669 115.946 119.914 -0.498 0.000 3.506 182 V HA 0.035 4.154 4.120 -0.003 0.000 0.263 182 V C 1.069 176.999 176.094 -0.273 0.000 1.203 182 V CA 1.054 63.062 62.300 -0.487 0.000 1.133 182 V CB -0.544 30.772 31.823 -0.845 0.000 0.802 182 V HN 0.463 nan 8.190 nan 0.000 0.459 183 E N 0.652 120.723 120.200 -0.215 0.000 2.508 183 E HA 0.480 4.828 4.350 -0.003 0.000 0.217 183 E C 1.170 177.719 176.600 -0.085 0.000 0.896 183 E CA 0.415 56.742 56.400 -0.121 0.000 1.118 183 E CB 1.172 30.815 29.700 -0.094 0.000 1.133 183 E HN 0.737 nan 8.360 nan 0.000 0.526 184 G N 0.000 108.741 108.800 -0.098 0.000 5.446 184 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 184 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 184 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 184 G HN 0.000 nan 8.290 nan 0.000 0.925