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 2qyf_1_C DATA FIRST_RESID 12 DATA SEQUENCE TARGSAEIVA EFFSFGINSI LYQRGIYPSE TFTRVQKYGL TLLVTTDLEL DATA SEQUENCE IKYLNNVVEQ LKDWLYKCSV QKLVVVISNI ESGEVLERWQ FDIECDXXXX DATA SEQUENCE XXXXXXXKSQ KAIQDEIRSV IRQITATVTF LPLLEVSCSF DLLIYTDKDL DATA SEQUENCE VVPEKWEESG PQFITNSEEV RLRSFTTTIH KVNSXVAYKI PVND 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.755 174.700 0.091 0.000 1.109 12 T CA 0.000 62.135 62.100 0.058 0.000 1.349 12 T CB 0.000 68.894 68.868 0.043 0.000 0.612 13 A N 4.443 127.335 122.820 0.120 0.000 1.933 13 A HA -0.006 4.236 4.320 -0.131 0.000 0.218 13 A C 2.189 179.922 177.584 0.248 0.000 1.175 13 A CA 1.422 53.578 52.037 0.198 0.000 0.628 13 A CB -0.355 18.794 19.000 0.248 0.000 0.814 13 A HN 0.849 nan 8.150 nan 0.000 0.444 14 R N -0.975 119.606 120.500 0.136 0.000 2.115 14 R HA -0.048 4.214 4.340 -0.131 0.000 0.226 14 R C 2.356 178.685 176.300 0.048 0.000 1.100 14 R CA 0.892 57.005 56.100 0.022 0.000 0.980 14 R CB -0.526 29.680 30.300 -0.155 0.000 0.875 14 R HN 0.524 nan 8.270 nan 0.000 0.445 15 G N 0.339 109.174 108.800 0.060 0.000 2.418 15 G HA2 -0.291 3.590 3.960 -0.131 0.000 0.217 15 G HA3 -0.291 3.590 3.960 -0.131 0.000 0.217 15 G C 1.459 176.418 174.900 0.098 0.000 1.158 15 G CA 0.890 46.027 45.100 0.062 0.000 0.771 15 G HN 0.307 nan 8.290 nan 0.000 0.545 16 S N 0.721 116.512 115.700 0.152 0.000 2.355 16 S HA 0.071 4.463 4.470 -0.131 0.000 0.222 16 S C 2.784 177.500 174.600 0.192 0.000 1.031 16 S CA 1.547 59.882 58.200 0.225 0.000 0.993 16 S CB -0.553 62.855 63.200 0.345 0.000 0.859 16 S HN 0.553 nan 8.310 nan 0.000 0.453 17 A N 0.991 123.932 122.820 0.202 0.000 1.948 17 A HA -0.205 4.037 4.320 -0.131 0.000 0.220 17 A C 2.054 179.663 177.584 0.042 0.000 1.177 17 A CA 2.078 54.162 52.037 0.078 0.000 0.636 17 A CB -0.871 18.234 19.000 0.174 0.000 0.815 17 A HN 0.781 nan 8.150 nan 0.000 0.449 18 E N -0.574 119.662 120.200 0.060 0.000 2.107 18 E HA -0.104 4.167 4.350 -0.131 0.000 0.191 18 E C 1.840 178.476 176.600 0.060 0.000 0.982 18 E CA 0.864 57.292 56.400 0.047 0.000 0.809 18 E CB -0.168 29.553 29.700 0.034 0.000 0.756 18 E HN 0.677 nan 8.360 nan 0.000 0.459 19 I N 0.224 120.836 120.570 0.071 0.000 2.202 19 I HA -0.254 3.838 4.170 -0.131 0.000 0.242 19 I C 2.303 178.469 176.117 0.082 0.000 1.091 19 I CA 0.694 62.048 61.300 0.090 0.000 1.368 19 I CB -0.075 37.980 38.000 0.092 0.000 1.058 19 I HN 0.045 nan 8.210 nan 0.000 0.410 20 V N 0.889 120.810 119.914 0.012 0.000 2.295 20 V HA -0.298 3.744 4.120 -0.131 0.000 0.246 20 V C 2.676 178.584 176.094 -0.311 0.000 1.049 20 V CA 2.019 64.215 62.300 -0.173 0.000 1.024 20 V CB -1.091 30.552 31.823 -0.300 0.000 0.648 20 V HN 0.501 nan 8.190 nan 0.000 0.447 21 A N -0.416 122.361 122.820 -0.072 0.000 1.933 21 A HA -0.282 3.959 4.320 -0.131 0.000 0.218 21 A C 2.302 179.951 177.584 0.108 0.000 1.175 21 A CA 2.041 54.132 52.037 0.090 0.000 0.628 21 A CB -0.498 18.566 19.000 0.107 0.000 0.814 21 A HN 0.664 nan 8.150 nan 0.000 0.444 22 E N -1.210 119.059 120.200 0.114 0.000 2.072 22 E HA -0.190 4.082 4.350 -0.131 0.000 0.191 22 E C 1.790 178.604 176.600 0.356 0.000 0.985 22 E CA 1.187 57.712 56.400 0.210 0.000 0.801 22 E CB -0.286 29.551 29.700 0.228 0.000 0.750 22 E HN 0.634 nan 8.360 nan 0.000 0.452 23 F N 0.453 120.471 119.950 0.113 0.000 2.126 23 F HA -0.191 4.256 4.527 -0.133 0.000 0.299 23 F C 1.720 177.574 175.800 0.090 0.000 1.096 23 F CA 1.610 59.651 58.000 0.068 0.000 1.255 23 F CB -0.335 38.550 39.000 -0.191 0.000 0.997 23 F HN 0.015 nan 8.300 nan 0.000 0.479 24 F N -0.571 119.341 119.950 -0.063 0.000 2.134 24 F HA -0.242 4.207 4.527 -0.131 0.000 0.299 24 F C 2.925 178.594 175.800 -0.217 0.000 1.097 24 F CA 0.909 58.745 58.000 -0.273 0.000 1.264 24 F CB -0.926 38.034 39.000 -0.067 0.000 1.001 24 F HN 0.044 nan 8.300 nan 0.000 0.479 25 S N 0.260 116.001 115.700 0.069 0.000 2.353 25 S HA -0.207 4.185 4.470 -0.131 0.000 0.222 25 S C 1.833 176.308 174.600 -0.207 0.000 1.035 25 S CA 1.557 59.696 58.200 -0.103 0.000 1.025 25 S CB -0.531 62.543 63.200 -0.210 0.000 0.902 25 S HN 0.234 nan 8.310 nan 0.000 0.440 26 F N 1.579 121.487 119.950 -0.070 0.000 2.186 26 F HA 0.110 4.558 4.527 -0.132 0.000 0.299 26 F C 2.613 178.302 175.800 -0.185 0.000 1.090 26 F CA 0.900 58.853 58.000 -0.078 0.000 1.307 26 F CB -1.117 37.912 39.000 0.048 0.000 1.019 26 F HN 0.337 nan 8.300 nan 0.000 0.489 27 G N 0.493 109.148 108.800 -0.241 0.000 2.446 27 G HA2 -0.228 3.654 3.960 -0.131 0.000 0.217 27 G HA3 -0.228 3.654 3.960 -0.131 0.000 0.217 27 G C 1.776 176.579 174.900 -0.162 0.000 1.168 27 G CA 1.132 46.020 45.100 -0.354 0.000 0.771 27 G HN 0.338 nan 8.290 nan 0.000 0.551 28 I N 0.803 121.300 120.570 -0.121 0.000 2.163 28 I HA -0.217 3.875 4.170 -0.131 0.000 0.243 28 I C 2.671 178.705 176.117 -0.138 0.000 1.085 28 I CA 0.952 62.192 61.300 -0.101 0.000 1.347 28 I CB -0.316 37.662 38.000 -0.037 0.000 1.044 28 I HN 0.117 nan 8.210 nan 0.000 0.408 29 N N 0.567 119.213 118.700 -0.090 0.000 2.061 29 N HA -0.168 4.494 4.740 -0.131 0.000 0.193 29 N C 2.052 177.556 175.510 -0.011 0.000 1.030 29 N CA 1.787 54.839 53.050 0.004 0.000 0.856 29 N CB -0.196 38.296 38.487 0.009 0.000 1.023 29 N HN 0.250 nan 8.380 nan 0.000 0.424 30 S N 1.231 116.895 115.700 -0.060 0.000 2.359 30 S HA -0.050 4.341 4.470 -0.131 0.000 0.224 30 S C 2.158 176.663 174.600 -0.158 0.000 1.035 30 S CA 0.756 58.907 58.200 -0.081 0.000 1.018 30 S CB -0.185 62.981 63.200 -0.056 0.000 0.876 30 S HN 0.268 nan 8.310 nan 0.000 0.448 31 I N 1.467 121.867 120.570 -0.283 0.000 2.163 31 I HA -0.210 3.881 4.170 -0.131 0.000 0.243 31 I C 2.096 178.040 176.117 -0.288 0.000 1.085 31 I CA 1.152 62.175 61.300 -0.462 0.000 1.347 31 I CB -0.471 37.079 38.000 -0.750 0.000 1.044 31 I HN 0.239 nan 8.210 nan 0.000 0.408 32 L N -0.501 120.592 121.223 -0.217 0.000 2.079 32 L HA -0.273 3.989 4.340 -0.131 0.000 0.210 32 L C 2.691 179.537 176.870 -0.040 0.000 1.081 32 L CA 1.749 56.538 54.840 -0.085 0.000 0.752 32 L CB -0.789 41.247 42.059 -0.037 0.000 0.896 32 L HN 0.333 nan 8.230 nan 0.000 0.433 33 Y N 0.629 120.636 120.300 -0.488 0.000 2.176 33 Y HA -0.211 4.261 4.550 -0.130 0.000 0.291 33 Y C 2.745 178.396 175.900 -0.414 0.000 1.122 33 Y CA 1.407 58.969 58.100 -0.896 0.000 1.128 33 Y CB -0.115 37.531 38.460 -1.357 0.000 1.005 33 Y HN 0.088 nan 8.280 nan 0.000 0.509 34 Q N -0.203 119.386 119.800 -0.352 0.000 2.170 34 Q HA -0.134 4.127 4.340 -0.131 0.000 0.203 34 Q C 1.622 177.466 176.000 -0.260 0.000 0.976 34 Q CA 1.066 56.672 55.803 -0.329 0.000 0.858 34 Q CB 0.042 28.706 28.738 -0.123 0.000 0.907 34 Q HN 0.313 nan 8.270 nan 0.000 0.433 35 R N -0.794 119.594 120.500 -0.187 0.000 2.317 35 R HA 0.132 4.394 4.340 -0.131 0.000 0.208 35 R C 0.843 177.094 176.300 -0.081 0.000 0.914 35 R CA 0.632 56.678 56.100 -0.091 0.000 1.060 35 R CB 0.202 30.496 30.300 -0.010 0.000 1.015 35 R HN 0.350 nan 8.270 nan 0.000 0.498 36 G N 1.792 110.512 108.800 -0.133 0.000 2.198 36 G HA2 -0.218 3.664 3.960 -0.131 0.000 0.257 36 G HA3 -0.218 3.664 3.960 -0.131 0.000 0.257 36 G C 0.751 175.666 174.900 0.025 0.000 1.042 36 G CA 0.182 45.238 45.100 -0.073 0.000 0.791 36 G HN 0.225 nan 8.290 nan 0.000 0.502 37 I N -1.426 119.196 120.570 0.088 0.000 2.500 37 I HA 0.141 4.233 4.170 -0.131 0.000 0.252 37 I C 1.167 177.370 176.117 0.142 0.000 1.142 37 I CA 0.817 62.200 61.300 0.138 0.000 1.451 37 I CB -0.755 37.357 38.000 0.187 0.000 1.093 37 I HN 0.341 nan 8.210 nan 0.000 0.430 38 Y N 0.340 120.746 120.300 0.177 0.000 2.524 38 Y HA 0.413 4.884 4.550 -0.132 0.000 0.344 38 Y C -2.051 174.017 175.900 0.280 0.000 1.012 38 Y CA -2.510 55.718 58.100 0.213 0.000 1.068 38 Y CB 1.253 39.835 38.460 0.203 0.000 1.249 38 Y HN -0.151 nan 8.280 nan 0.000 0.468 39 P HA -0.033 nan 4.420 nan 0.000 0.267 39 P C 0.402 177.939 177.300 0.395 0.000 1.200 39 P CA 0.334 63.577 63.100 0.239 0.000 0.772 39 P CB 0.755 32.546 31.700 0.153 0.000 0.855 40 S N 1.408 117.277 115.700 0.282 0.000 2.419 40 S HA -0.200 4.192 4.470 -0.131 0.000 0.235 40 S C 1.259 176.102 174.600 0.404 0.000 1.019 40 S CA 1.033 59.457 58.200 0.374 0.000 0.982 40 S CB -0.756 62.562 63.200 0.197 0.000 0.789 40 S HN 0.671 nan 8.310 nan 0.000 0.490 41 E N 2.006 122.361 120.200 0.257 0.000 2.502 41 E HA -0.050 4.221 4.350 -0.131 0.000 0.194 41 E C 1.008 177.692 176.600 0.140 0.000 1.062 41 E CA 0.986 57.491 56.400 0.175 0.000 0.867 41 E CB -0.714 29.051 29.700 0.107 0.000 0.888 41 E HN 0.727 nan 8.360 nan 0.000 0.510 42 T N -2.179 112.477 114.554 0.170 0.000 3.145 42 T HA 0.302 4.574 4.350 -0.131 0.000 0.255 42 T C 0.006 174.540 174.700 -0.277 0.000 1.039 42 T CA -0.558 61.510 62.100 -0.053 0.000 0.928 42 T CB -0.551 68.262 68.868 -0.091 0.000 1.029 42 T HN -0.010 nan 8.240 nan 0.000 0.554 43 F N 0.626 120.598 119.950 0.037 0.000 2.579 43 F HA 0.719 5.168 4.527 -0.129 0.000 0.324 43 F C 0.440 176.207 175.800 -0.054 0.000 1.058 43 F CA -0.966 57.016 58.000 -0.031 0.000 0.944 43 F CB 2.373 41.341 39.000 -0.052 0.000 1.245 43 F HN -0.078 nan 8.300 nan 0.000 0.477 44 T N 0.694 115.307 114.554 0.098 0.000 2.901 44 T HA 0.541 4.812 4.350 -0.131 0.000 0.293 44 T C -0.855 173.844 174.700 -0.002 0.000 1.084 44 T CA -0.804 61.315 62.100 0.031 0.000 1.008 44 T CB 1.101 69.974 68.868 0.009 0.000 1.170 44 T HN 0.552 nan 8.240 nan 0.000 0.509 45 R N 1.370 121.860 120.500 -0.017 0.000 2.308 45 R HA 0.638 4.900 4.340 -0.131 0.000 0.305 45 R C -0.247 176.048 176.300 -0.009 0.000 1.053 45 R CA -0.605 55.476 56.100 -0.032 0.000 0.957 45 R CB 1.109 31.389 30.300 -0.033 0.000 1.022 45 R HN 0.510 nan 8.270 nan 0.000 0.461 46 V N -0.946 118.970 119.914 0.003 0.000 3.167 46 V HA 0.484 4.526 4.120 -0.131 0.000 0.310 46 V C -1.090 174.989 176.094 -0.024 0.000 1.207 46 V CA -1.263 61.044 62.300 0.011 0.000 1.059 46 V CB 2.396 34.261 31.823 0.069 0.000 1.079 46 V HN 0.474 nan 8.190 nan 0.000 0.446 47 Q N 1.291 121.058 119.800 -0.055 0.000 2.293 47 Q HA 0.784 5.046 4.340 -0.131 0.000 0.261 47 Q C -0.923 174.948 176.000 -0.216 0.000 0.960 47 Q CA -0.427 55.312 55.803 -0.105 0.000 0.882 47 Q CB 1.979 30.668 28.738 -0.082 0.000 1.275 47 Q HN 0.840 nan 8.270 nan 0.000 0.445 48 K N 0.830 121.039 120.400 -0.319 0.000 2.578 48 K HA 0.281 4.523 4.320 -0.131 0.000 0.269 48 K C -1.215 175.117 176.600 -0.447 0.000 0.941 48 K CA -0.410 55.500 56.287 -0.628 0.000 0.847 48 K CB 0.594 32.339 32.500 -1.258 0.000 1.397 48 K HN 0.524 nan 8.250 nan 0.000 0.422 49 Y N 1.203 121.357 120.300 -0.243 0.000 4.851 49 Y HA -0.299 4.173 4.550 -0.129 0.000 0.235 49 Y C 1.077 176.902 175.900 -0.124 0.000 0.998 49 Y CA 1.299 59.289 58.100 -0.182 0.000 1.980 49 Y CB -1.712 36.631 38.460 -0.196 0.000 1.561 49 Y HN 1.122 nan 8.280 nan 0.000 0.585 50 G N -0.844 107.940 108.800 -0.027 0.000 2.131 50 G HA2 -0.021 3.861 3.960 -0.131 0.000 0.223 50 G HA3 -0.021 3.861 3.960 -0.131 0.000 0.223 50 G C -0.355 174.539 174.900 -0.009 0.000 0.990 50 G CA -0.015 45.074 45.100 -0.018 0.000 0.671 50 G HN 0.933 nan 8.290 nan 0.000 0.521 51 L N -3.611 117.603 121.223 -0.016 0.000 2.389 51 L HA 1.002 5.263 4.340 -0.131 0.000 0.249 51 L C -0.054 176.795 176.870 -0.035 0.000 1.083 51 L CA -1.380 53.454 54.840 -0.011 0.000 0.876 51 L CB 0.430 42.499 42.059 0.017 0.000 1.489 51 L HN -0.001 nan 8.230 nan 0.000 0.412 52 T N 2.512 117.052 114.554 -0.023 0.000 2.767 52 T HA 0.813 5.085 4.350 -0.131 0.000 0.284 52 T C -0.415 174.268 174.700 -0.029 0.000 0.973 52 T CA -0.270 61.811 62.100 -0.032 0.000 0.996 52 T CB 0.832 69.685 68.868 -0.026 0.000 0.927 52 T HN 0.612 nan 8.240 nan 0.000 0.456 53 L N 1.247 122.450 121.223 -0.033 0.000 2.301 53 L HA 0.761 5.023 4.340 -0.131 0.000 0.249 53 L C -1.285 175.545 176.870 -0.066 0.000 1.069 53 L CA -1.369 53.450 54.840 -0.034 0.000 0.865 53 L CB 0.521 42.601 42.059 0.035 0.000 1.467 53 L HN 0.248 nan 8.230 nan 0.000 0.419 54 L N 2.178 123.308 121.223 -0.155 0.000 2.329 54 L HA 0.835 5.097 4.340 -0.131 0.000 0.279 54 L C -0.284 176.594 176.870 0.013 0.000 1.014 54 L CA -0.538 54.168 54.840 -0.223 0.000 0.814 54 L CB 1.646 43.212 42.059 -0.822 0.000 1.257 54 L HN 0.722 nan 8.230 nan 0.000 0.424 55 V N -0.317 119.666 119.914 0.114 0.000 2.876 55 V HA 0.626 4.668 4.120 -0.131 0.000 0.312 55 V C 0.076 176.210 176.094 0.067 0.000 1.085 55 V CA -0.693 61.669 62.300 0.103 0.000 0.945 55 V CB 1.766 33.572 31.823 -0.028 0.000 1.017 55 V HN 0.799 nan 8.190 nan 0.000 0.428 56 T N 1.775 116.235 114.554 -0.156 0.000 2.900 56 T HA 0.349 4.621 4.350 -0.131 0.000 0.307 56 T C 1.085 175.603 174.700 -0.304 0.000 1.065 56 T CA 0.732 62.519 62.100 -0.521 0.000 1.105 56 T CB 0.745 69.215 68.868 -0.663 0.000 0.979 56 T HN 1.380 nan 8.240 nan 0.000 0.544 57 T N 0.531 114.900 114.554 -0.308 0.000 3.084 57 T HA 0.232 4.504 4.350 -0.131 0.000 0.270 57 T C 0.361 174.965 174.700 -0.160 0.000 1.008 57 T CA -0.508 61.488 62.100 -0.173 0.000 0.900 57 T CB 0.061 68.865 68.868 -0.106 0.000 1.084 57 T HN 0.641 nan 8.240 nan 0.000 0.538 58 D N 1.544 121.809 120.400 -0.225 0.000 2.383 58 D HA 0.125 4.686 4.640 -0.131 0.000 0.252 58 D C 1.159 177.395 176.300 -0.106 0.000 1.166 58 D CA -0.197 53.715 54.000 -0.146 0.000 0.879 58 D CB 0.936 41.637 40.800 -0.166 0.000 1.164 58 D HN 0.178 nan 8.370 nan 0.000 0.462 59 L N 3.573 124.762 121.223 -0.056 0.000 2.012 59 L HA -0.180 4.082 4.340 -0.131 0.000 0.210 59 L C 2.436 179.293 176.870 -0.021 0.000 1.073 59 L CA 1.119 55.936 54.840 -0.039 0.000 0.748 59 L CB -0.289 41.755 42.059 -0.024 0.000 0.891 59 L HN 0.546 nan 8.230 nan 0.000 0.431 60 E N -0.162 120.037 120.200 -0.001 0.000 2.077 60 E HA -0.258 4.014 4.350 -0.131 0.000 0.193 60 E C 2.118 178.747 176.600 0.049 0.000 0.989 60 E CA 1.157 57.573 56.400 0.025 0.000 0.800 60 E CB -0.161 29.559 29.700 0.034 0.000 0.746 60 E HN 0.245 nan 8.360 nan 0.000 0.452 61 L N 1.294 122.522 121.223 0.008 0.000 2.017 61 L HA -0.144 4.118 4.340 -0.131 0.000 0.208 61 L C 2.118 178.994 176.870 0.010 0.000 1.073 61 L CA 1.412 56.246 54.840 -0.009 0.000 0.745 61 L CB -0.387 41.495 42.059 -0.294 0.000 0.894 61 L HN 0.083 nan 8.230 nan 0.000 0.432 62 I N -0.401 120.131 120.570 -0.063 0.000 2.163 62 I HA -0.355 3.737 4.170 -0.131 0.000 0.243 62 I C 2.613 178.717 176.117 -0.023 0.000 1.085 62 I CA 1.763 63.023 61.300 -0.067 0.000 1.347 62 I CB -0.416 37.534 38.000 -0.084 0.000 1.044 62 I HN 0.335 nan 8.210 nan 0.000 0.408 63 K N 0.403 120.808 120.400 0.009 0.000 2.025 63 K HA -0.262 3.980 4.320 -0.131 0.000 0.207 63 K C 2.422 179.046 176.600 0.041 0.000 1.049 63 K CA 1.702 57.999 56.287 0.017 0.000 0.933 63 K CB -0.355 32.159 32.500 0.024 0.000 0.714 63 K HN 0.256 nan 8.250 nan 0.000 0.438 64 Y N 1.649 121.932 120.300 -0.030 0.000 2.128 64 Y HA -0.239 4.232 4.550 -0.132 0.000 0.284 64 Y C 1.814 177.713 175.900 -0.003 0.000 1.154 64 Y CA 1.752 59.840 58.100 -0.020 0.000 1.149 64 Y CB -0.225 38.232 38.460 -0.005 0.000 0.976 64 Y HN 0.020 nan 8.280 nan 0.000 0.505 65 L N 0.257 121.454 121.223 -0.042 0.000 2.083 65 L HA -0.242 4.020 4.340 -0.131 0.000 0.209 65 L C 2.166 178.957 176.870 -0.132 0.000 1.083 65 L CA 1.186 55.950 54.840 -0.125 0.000 0.752 65 L CB -0.678 41.357 42.059 -0.039 0.000 0.899 65 L HN 0.325 nan 8.230 nan 0.000 0.433 66 N N 0.241 118.883 118.700 -0.097 0.000 2.120 66 N HA -0.155 4.507 4.740 -0.131 0.000 0.188 66 N C 1.618 177.077 175.510 -0.085 0.000 1.024 66 N CA 1.136 54.137 53.050 -0.082 0.000 0.852 66 N CB -0.436 38.014 38.487 -0.063 0.000 1.003 66 N HN 0.320 nan 8.380 nan 0.000 0.424 67 N N 0.771 119.410 118.700 -0.102 0.000 2.069 67 N HA -0.092 4.569 4.740 -0.131 0.000 0.191 67 N C 1.932 177.388 175.510 -0.091 0.000 1.031 67 N CA 0.642 53.637 53.050 -0.093 0.000 0.852 67 N CB -0.666 37.761 38.487 -0.100 0.000 1.018 67 N HN 0.024 nan 8.380 nan 0.000 0.423 68 V N 0.820 120.632 119.914 -0.171 0.000 2.295 68 V HA -0.169 3.872 4.120 -0.131 0.000 0.246 68 V C 2.448 178.555 176.094 0.020 0.000 1.049 68 V CA 1.191 63.460 62.300 -0.051 0.000 1.024 68 V CB -0.524 31.193 31.823 -0.176 0.000 0.648 68 V HN 0.070 nan 8.190 nan 0.000 0.447 69 V N -0.209 119.697 119.914 -0.014 0.000 2.343 69 V HA -0.208 3.834 4.120 -0.131 0.000 0.247 69 V C 2.626 178.716 176.094 -0.007 0.000 1.051 69 V CA 1.854 64.168 62.300 0.023 0.000 1.036 69 V CB -0.622 31.199 31.823 -0.003 0.000 0.654 69 V HN 0.558 nan 8.190 nan 0.000 0.451 70 E N -0.237 119.934 120.200 -0.049 0.000 2.051 70 E HA -0.269 4.003 4.350 -0.131 0.000 0.192 70 E C 2.163 178.669 176.600 -0.157 0.000 0.991 70 E CA 1.502 57.854 56.400 -0.079 0.000 0.799 70 E CB -0.386 29.267 29.700 -0.078 0.000 0.748 70 E HN 0.605 nan 8.360 nan 0.000 0.449 71 Q N 0.926 120.586 119.800 -0.232 0.000 2.030 71 Q HA -0.104 4.158 4.340 -0.131 0.000 0.204 71 Q C 2.330 177.986 176.000 -0.573 0.000 0.986 71 Q CA 1.282 56.741 55.803 -0.575 0.000 0.843 71 Q CB -0.510 27.783 28.738 -0.743 0.000 0.904 71 Q HN 0.278 nan 8.270 nan 0.000 0.420 72 L N 0.040 121.155 121.223 -0.180 0.000 2.013 72 L HA -0.270 3.991 4.340 -0.131 0.000 0.212 72 L C 2.489 179.433 176.870 0.123 0.000 1.073 72 L CA 1.786 56.704 54.840 0.130 0.000 0.753 72 L CB -0.456 41.768 42.059 0.274 0.000 0.890 72 L HN 0.228 nan 8.230 nan 0.000 0.432 73 K N -0.214 120.214 120.400 0.048 0.000 2.044 73 K HA -0.271 3.970 4.320 -0.131 0.000 0.210 73 K C 1.828 178.469 176.600 0.068 0.000 1.049 73 K CA 2.077 58.394 56.287 0.049 0.000 0.927 73 K CB -0.212 32.292 32.500 0.008 0.000 0.713 73 K HN 0.237 nan 8.250 nan 0.000 0.443 74 D N -0.450 119.936 120.400 -0.023 0.000 2.117 74 D HA -0.191 4.371 4.640 -0.131 0.000 0.197 74 D C 1.547 177.943 176.300 0.161 0.000 0.987 74 D CA 1.101 55.108 54.000 0.011 0.000 0.829 74 D CB 0.024 40.727 40.800 -0.162 0.000 0.961 74 D HN 0.239 nan 8.370 nan 0.000 0.460 75 W N 0.459 121.780 121.300 0.035 0.000 2.418 75 W HA 0.092 4.674 4.660 -0.130 0.000 0.292 75 W C 2.280 178.827 176.519 0.048 0.000 1.213 75 W CA 0.161 57.508 57.345 0.003 0.000 1.283 75 W CB -0.976 28.444 29.460 -0.067 0.000 1.119 75 W HN 0.121 nan 8.180 nan 0.000 0.542 76 L N -1.060 120.353 121.223 0.316 0.000 2.046 76 L HA -0.261 4.001 4.340 -0.131 0.000 0.208 76 L C 2.456 179.504 176.870 0.297 0.000 1.077 76 L CA 1.652 56.626 54.840 0.222 0.000 0.747 76 L CB -1.100 40.995 42.059 0.059 0.000 0.896 76 L HN -0.057 nan 8.230 nan 0.000 0.432 77 Y N 0.785 121.185 120.300 0.167 0.000 2.242 77 Y HA -0.207 4.265 4.550 -0.131 0.000 0.291 77 Y C 2.250 178.230 175.900 0.133 0.000 1.137 77 Y CA 1.392 59.584 58.100 0.152 0.000 1.181 77 Y CB 0.091 38.611 38.460 0.099 0.000 0.989 77 Y HN -0.031 nan 8.280 nan 0.000 0.527 78 K N -0.144 120.256 120.400 0.001 0.000 2.525 78 K HA 0.032 4.274 4.320 -0.131 0.000 0.192 78 K C 0.313 176.890 176.600 -0.038 0.000 1.029 78 K CA 0.548 56.783 56.287 -0.086 0.000 1.029 78 K CB -0.323 32.225 32.500 0.081 0.000 0.814 78 K HN 0.425 nan 8.250 nan 0.000 0.503 79 C N 1.403 120.724 119.300 0.036 0.000 4.235 79 C HA -0.122 4.260 4.460 -0.131 0.000 0.301 79 C C 0.963 175.963 174.990 0.016 0.000 1.409 79 C CA 0.730 59.783 59.018 0.060 0.000 2.024 79 C CB -3.045 24.701 27.740 0.010 0.000 1.286 79 C HN 0.600 nan 8.230 nan 0.000 0.746 80 S N -2.690 113.014 115.700 0.007 0.000 2.754 80 S HA 0.470 4.861 4.470 -0.131 0.000 0.247 80 S C -0.371 174.060 174.600 -0.282 0.000 1.031 80 S CA 0.121 58.238 58.200 -0.137 0.000 1.014 80 S CB 0.729 63.825 63.200 -0.173 0.000 0.918 80 S HN 1.148 nan 8.310 nan 0.000 0.519 81 V N 1.478 121.324 119.914 -0.114 0.000 2.482 81 V HA 0.540 4.582 4.120 -0.131 0.000 0.295 81 V C -0.372 175.741 176.094 0.033 0.000 1.026 81 V CA -0.392 61.829 62.300 -0.132 0.000 0.856 81 V CB 1.958 33.759 31.823 -0.037 0.000 1.001 81 V HN 0.324 nan 8.190 nan 0.000 0.424 82 Q N 4.122 123.955 119.800 0.054 0.000 2.392 82 Q HA 0.389 4.651 4.340 -0.131 0.000 0.219 82 Q C -0.218 175.901 176.000 0.198 0.000 0.895 82 Q CA 0.916 56.813 55.803 0.158 0.000 0.929 82 Q CB 0.541 29.406 28.738 0.212 0.000 1.077 82 Q HN 0.713 nan 8.270 nan 0.000 0.532 83 K N 0.036 120.559 120.400 0.204 0.000 2.468 83 K HA 0.478 4.719 4.320 -0.131 0.000 0.252 83 K C -1.737 174.950 176.600 0.145 0.000 0.932 83 K CA -0.853 55.547 56.287 0.189 0.000 0.794 83 K CB 2.382 34.991 32.500 0.182 0.000 1.241 83 K HN -0.132 nan 8.250 nan 0.000 0.428 84 L N 2.820 124.115 121.223 0.121 0.000 2.313 84 L HA 0.551 4.813 4.340 -0.131 0.000 0.283 84 L C -1.421 175.562 176.870 0.189 0.000 1.013 84 L CA -0.557 54.332 54.840 0.082 0.000 0.816 84 L CB 1.779 43.669 42.059 -0.282 0.000 1.236 84 L HN 0.429 nan 8.230 nan 0.000 0.419 85 V N 5.490 125.522 119.914 0.196 0.000 2.656 85 V HA 0.522 4.563 4.120 -0.131 0.000 0.307 85 V C -0.678 175.566 176.094 0.250 0.000 1.051 85 V CA -0.741 61.675 62.300 0.193 0.000 0.893 85 V CB 2.181 34.093 31.823 0.148 0.000 0.999 85 V HN 0.480 nan 8.190 nan 0.000 0.426 86 V N 5.369 125.456 119.914 0.288 0.000 2.328 86 V HA 0.388 4.430 4.120 -0.131 0.000 0.278 86 V C -0.097 176.203 176.094 0.343 0.000 1.021 86 V CA -0.566 61.938 62.300 0.340 0.000 0.838 86 V CB 1.539 33.530 31.823 0.280 0.000 0.999 86 V HN 0.607 nan 8.190 nan 0.000 0.447 87 V N 6.772 126.864 119.914 0.297 0.000 2.407 87 V HA 0.460 4.502 4.120 -0.131 0.000 0.278 87 V C 0.030 176.284 176.094 0.268 0.000 1.037 87 V CA -0.301 62.143 62.300 0.239 0.000 0.900 87 V CB 1.523 33.436 31.823 0.150 0.000 0.983 87 V HN 0.662 nan 8.190 nan 0.000 0.459 88 I N 5.063 125.784 120.570 0.252 0.000 2.355 88 I HA 0.522 4.614 4.170 -0.131 0.000 0.288 88 I C 0.076 176.286 176.117 0.155 0.000 0.999 88 I CA 0.083 61.520 61.300 0.228 0.000 1.163 88 I CB 1.763 39.913 38.000 0.249 0.000 1.316 88 I HN 0.769 nan 8.210 nan 0.000 0.454 89 S N 4.363 120.136 115.700 0.121 0.000 2.569 89 S HA 0.404 4.796 4.470 -0.131 0.000 0.280 89 S C -0.592 174.043 174.600 0.058 0.000 1.111 89 S CA -1.025 57.224 58.200 0.081 0.000 0.887 89 S CB 1.884 65.121 63.200 0.061 0.000 1.095 89 S HN 0.594 nan 8.310 nan 0.000 0.476 90 N N 0.966 119.693 118.700 0.044 0.000 2.411 90 N HA -0.011 4.651 4.740 -0.131 0.000 0.265 90 N C 0.720 176.240 175.510 0.016 0.000 1.266 90 N CA 0.055 53.122 53.050 0.029 0.000 0.889 90 N CB 0.202 38.703 38.487 0.025 0.000 1.069 90 N HN 0.817 nan 8.380 nan 0.000 0.476 91 I N 3.247 123.822 120.570 0.008 0.000 2.614 91 I HA -0.200 3.891 4.170 -0.131 0.000 0.258 91 I C 1.443 177.553 176.117 -0.012 0.000 1.189 91 I CA 1.163 62.459 61.300 -0.007 0.000 1.462 91 I CB 0.277 38.267 38.000 -0.017 0.000 1.092 91 I HN 0.652 nan 8.210 nan 0.000 0.442 92 E N -0.405 119.791 120.200 -0.006 0.000 2.099 92 E HA -0.106 4.166 4.350 -0.131 0.000 0.191 92 E C 2.093 178.691 176.600 -0.004 0.000 0.962 92 E CA 1.202 57.597 56.400 -0.007 0.000 0.826 92 E CB 0.103 29.799 29.700 -0.006 0.000 0.788 92 E HN 0.452 nan 8.360 nan 0.000 0.461 93 S N -1.085 114.617 115.700 0.002 0.000 2.503 93 S HA 0.195 4.587 4.470 -0.131 0.000 0.215 93 S C 1.737 176.341 174.600 0.007 0.000 1.003 93 S CA 0.450 58.653 58.200 0.005 0.000 0.910 93 S CB 0.754 63.959 63.200 0.009 0.000 0.790 93 S HN 0.357 nan 8.310 nan 0.000 0.514 94 G N 1.522 110.327 108.800 0.008 0.000 2.184 94 G HA2 -0.348 3.534 3.960 -0.131 0.000 0.264 94 G HA3 -0.348 3.534 3.960 -0.131 0.000 0.264 94 G C -0.113 174.800 174.900 0.022 0.000 0.975 94 G CA 0.365 45.472 45.100 0.011 0.000 0.642 94 G HN 0.816 nan 8.290 nan 0.000 0.536 95 E N 0.777 120.992 120.200 0.026 0.000 2.585 95 E HA 0.263 4.535 4.350 -0.131 0.000 0.252 95 E C 0.672 177.301 176.600 0.047 0.000 0.981 95 E CA -0.231 56.190 56.400 0.034 0.000 0.943 95 E CB 0.360 30.079 29.700 0.032 0.000 0.923 95 E HN 0.239 nan 8.360 nan 0.000 0.486 96 V N 7.275 127.223 119.914 0.056 0.000 2.479 96 V HA -0.028 4.013 4.120 -0.131 0.000 0.281 96 V C 1.173 177.315 176.094 0.080 0.000 1.031 96 V CA 0.272 62.616 62.300 0.074 0.000 1.038 96 V CB 0.777 32.649 31.823 0.081 0.000 0.981 96 V HN 0.772 nan 8.190 nan 0.000 0.478 97 L N 3.143 124.422 121.223 0.094 0.000 2.575 97 L HA 0.440 4.702 4.340 -0.131 0.000 0.228 97 L C 0.844 177.789 176.870 0.125 0.000 1.075 97 L CA 0.508 55.407 54.840 0.099 0.000 0.867 97 L CB 0.453 42.565 42.059 0.090 0.000 1.097 97 L HN 0.659 nan 8.230 nan 0.000 0.485 98 E N 0.053 120.336 120.200 0.138 0.000 2.352 98 E HA 0.411 4.682 4.350 -0.131 0.000 0.280 98 E C -1.176 175.518 176.600 0.157 0.000 0.930 98 E CA -0.647 55.839 56.400 0.142 0.000 0.765 98 E CB 2.442 32.257 29.700 0.192 0.000 1.219 98 E HN -0.099 nan 8.360 nan 0.000 0.434 99 R N 4.029 124.561 120.500 0.054 0.000 2.605 99 R HA 0.240 4.502 4.340 -0.131 0.000 0.291 99 R C -1.958 174.332 176.300 -0.016 0.000 1.226 99 R CA -0.523 55.644 56.100 0.112 0.000 0.981 99 R CB 0.700 31.065 30.300 0.109 0.000 1.215 99 R HN 0.382 nan 8.270 nan 0.000 0.428 100 W N 3.102 124.402 121.300 -0.000 0.000 2.390 100 W HA 0.390 4.989 4.660 -0.100 0.000 0.312 100 W C 0.134 176.508 176.519 -0.241 0.000 1.123 100 W CA -0.318 56.948 57.345 -0.132 0.000 1.202 100 W CB 1.345 30.718 29.460 -0.144 0.000 1.251 100 W HN 0.381 nan 8.180 nan 0.000 0.511 101 Q N 2.782 122.474 119.800 -0.181 0.000 2.337 101 Q HA 0.535 4.797 4.340 -0.131 0.000 0.270 101 Q C -1.698 174.083 176.000 -0.365 0.000 1.043 101 Q CA -0.698 55.006 55.803 -0.164 0.000 0.794 101 Q CB 1.256 29.981 28.738 -0.022 0.000 1.281 101 Q HN 0.422 nan 8.270 nan 0.000 0.446 102 F N 2.349 122.416 119.950 0.196 0.000 2.426 102 F HA 0.375 4.830 4.527 -0.121 0.000 0.348 102 F C -0.247 175.657 175.800 0.173 0.000 1.124 102 F CA -0.911 57.233 58.000 0.241 0.000 1.008 102 F CB 1.351 40.555 39.000 0.340 0.000 1.139 102 F HN 0.383 nan 8.300 nan 0.000 0.452 103 D N 4.044 124.622 120.400 0.296 0.000 2.198 103 D HA 0.481 5.043 4.640 -0.131 0.000 0.245 103 D C -0.318 176.115 176.300 0.221 0.000 1.079 103 D CA -0.096 54.028 54.000 0.207 0.000 0.854 103 D CB 1.967 42.842 40.800 0.124 0.000 1.148 103 D HN 0.244 nan 8.370 nan 0.000 0.456 104 I N 1.636 122.333 120.570 0.212 0.000 2.404 104 I HA 0.306 4.398 4.170 -0.131 0.000 0.293 104 I C 0.396 176.601 176.117 0.147 0.000 0.992 104 I CA -0.410 61.005 61.300 0.191 0.000 1.149 104 I CB 1.412 39.559 38.000 0.246 0.000 1.315 104 I HN 0.145 nan 8.210 nan 0.000 0.446 105 E N 3.501 123.770 120.200 0.116 0.000 2.433 105 E HA 0.549 4.820 4.350 -0.131 0.000 0.273 105 E C -1.427 175.215 176.600 0.070 0.000 0.950 105 E CA -0.806 55.645 56.400 0.086 0.000 0.796 105 E CB 1.881 31.610 29.700 0.048 0.000 1.330 105 E HN 0.488 nan 8.360 nan 0.000 0.455 106 C N 1.951 121.266 119.300 0.025 0.000 2.539 106 C HA 0.344 4.726 4.460 -0.131 0.000 0.392 106 C C 0.070 175.047 174.990 -0.022 0.000 1.269 106 C CA -0.660 58.339 59.018 -0.031 0.000 2.250 106 C CB -0.560 27.155 27.740 -0.043 0.000 2.584 106 C HN 0.703 nan 8.230 nan 0.000 0.589 120 S N 1.793 117.500 115.700 0.011 0.000 2.564 120 S HA 0.027 4.419 4.470 -0.131 0.000 0.278 120 S C 0.867 175.473 174.600 0.009 0.000 1.333 120 S CA -0.156 58.049 58.200 0.008 0.000 1.048 120 S CB 0.853 64.057 63.200 0.006 0.000 0.900 120 S HN 0.195 nan 8.310 nan 0.000 0.505 121 Q N 2.917 122.722 119.800 0.007 0.000 2.364 121 Q HA -0.111 4.151 4.340 -0.131 0.000 0.207 121 Q C 1.790 177.790 176.000 0.001 0.000 0.970 121 Q CA 1.116 56.923 55.803 0.006 0.000 0.888 121 Q CB -0.225 28.516 28.738 0.005 0.000 0.951 121 Q HN 0.804 nan 8.270 nan 0.000 0.469 122 K N 0.696 121.096 120.400 -0.000 0.000 2.076 122 K HA -0.006 4.235 4.320 -0.131 0.000 0.204 122 K C 2.043 178.639 176.600 -0.006 0.000 1.051 122 K CA 1.034 57.319 56.287 -0.003 0.000 0.949 122 K CB -0.099 32.400 32.500 -0.002 0.000 0.726 122 K HN 0.058 nan 8.250 nan 0.000 0.443 123 A N 1.440 124.258 122.820 -0.002 0.000 1.883 123 A HA -0.139 4.103 4.320 -0.131 0.000 0.217 123 A C 2.137 179.715 177.584 -0.011 0.000 1.186 123 A CA 1.781 53.818 52.037 -0.001 0.000 0.624 123 A CB -0.748 18.256 19.000 0.007 0.000 0.822 123 A HN 0.374 nan 8.150 nan 0.000 0.444 124 I N -0.493 120.069 120.570 -0.012 0.000 2.099 124 I HA -0.354 3.737 4.170 -0.131 0.000 0.239 124 I C 2.859 178.908 176.117 -0.113 0.000 1.066 124 I CA 1.826 63.102 61.300 -0.040 0.000 1.324 124 I CB -0.632 37.357 38.000 -0.019 0.000 1.037 124 I HN 0.437 nan 8.210 nan 0.000 0.401 125 Q N 0.485 120.244 119.800 -0.069 0.000 2.096 125 Q HA -0.247 4.015 4.340 -0.131 0.000 0.204 125 Q C 1.891 177.836 176.000 -0.092 0.000 0.982 125 Q CA 1.735 57.498 55.803 -0.068 0.000 0.850 125 Q CB -0.298 28.454 28.738 0.024 0.000 0.901 125 Q HN 0.503 nan 8.270 nan 0.000 0.422 126 D N 0.785 121.154 120.400 -0.052 0.000 2.133 126 D HA -0.169 4.393 4.640 -0.131 0.000 0.195 126 D C 1.647 177.913 176.300 -0.057 0.000 0.997 126 D CA 1.222 55.200 54.000 -0.037 0.000 0.840 126 D CB -0.100 40.691 40.800 -0.015 0.000 0.947 126 D HN 0.339 nan 8.370 nan 0.000 0.452 127 E N -0.095 120.061 120.200 -0.073 0.000 2.072 127 E HA -0.068 4.204 4.350 -0.131 0.000 0.191 127 E C 2.371 178.888 176.600 -0.140 0.000 0.985 127 E CA 0.297 56.664 56.400 -0.054 0.000 0.801 127 E CB 0.022 29.722 29.700 0.001 0.000 0.750 127 E HN 0.288 nan 8.360 nan 0.000 0.452 128 I N 0.740 121.093 120.570 -0.362 0.000 2.226 128 I HA -0.277 3.815 4.170 -0.131 0.000 0.245 128 I C 2.719 178.635 176.117 -0.336 0.000 1.100 128 I CA 0.993 61.914 61.300 -0.631 0.000 1.374 128 I CB -0.169 37.169 38.000 -1.102 0.000 1.057 128 I HN 0.041 nan 8.210 nan 0.000 0.413 129 R N 0.208 120.570 120.500 -0.230 0.000 2.081 129 R HA -0.188 4.074 4.340 -0.131 0.000 0.235 129 R C 2.509 178.798 176.300 -0.018 0.000 1.131 129 R CA 1.799 57.845 56.100 -0.090 0.000 0.960 129 R CB -0.188 30.088 30.300 -0.039 0.000 0.856 129 R HN 0.203 nan 8.270 nan 0.000 0.436 130 S N -0.453 115.240 115.700 -0.012 0.000 2.383 130 S HA -0.067 4.325 4.470 -0.131 0.000 0.227 130 S C 1.871 176.521 174.600 0.084 0.000 1.026 130 S CA 1.197 59.419 58.200 0.036 0.000 0.981 130 S CB -0.053 63.167 63.200 0.033 0.000 0.818 130 S HN 0.222 nan 8.310 nan 0.000 0.472 131 V N 1.949 121.923 119.914 0.099 0.000 2.295 131 V HA -0.125 3.917 4.120 -0.131 0.000 0.246 131 V C 2.289 178.527 176.094 0.239 0.000 1.049 131 V CA 1.910 64.336 62.300 0.210 0.000 1.024 131 V CB -0.589 31.408 31.823 0.291 0.000 0.648 131 V HN 0.514 nan 8.190 nan 0.000 0.447 132 I N -0.587 120.090 120.570 0.178 0.000 2.286 132 I HA -0.222 3.870 4.170 -0.131 0.000 0.248 132 I C 2.749 178.943 176.117 0.128 0.000 1.115 132 I CA 1.421 62.816 61.300 0.158 0.000 1.392 132 I CB -0.376 37.677 38.000 0.089 0.000 1.065 132 I HN 0.219 nan 8.210 nan 0.000 0.418 133 R N 0.081 120.644 120.500 0.104 0.000 2.115 133 R HA -0.188 4.073 4.340 -0.131 0.000 0.230 133 R C 2.277 178.652 176.300 0.125 0.000 1.111 133 R CA 1.150 57.308 56.100 0.096 0.000 0.976 133 R CB -0.244 30.100 30.300 0.074 0.000 0.870 133 R HN 0.470 nan 8.270 nan 0.000 0.445 134 Q N 0.684 120.576 119.800 0.154 0.000 2.083 134 Q HA -0.098 4.163 4.340 -0.131 0.000 0.198 134 Q C 2.122 178.259 176.000 0.227 0.000 0.969 134 Q CA 1.105 57.018 55.803 0.184 0.000 0.838 134 Q CB 0.072 28.925 28.738 0.193 0.000 0.900 134 Q HN 0.340 nan 8.270 nan 0.000 0.436 135 I N 0.277 121.003 120.570 0.261 0.000 2.208 135 I HA -0.310 3.782 4.170 -0.131 0.000 0.245 135 I C 2.119 178.357 176.117 0.201 0.000 1.097 135 I CA 1.456 62.935 61.300 0.300 0.000 1.363 135 I CB -0.381 37.772 38.000 0.254 0.000 1.051 135 I HN 0.228 nan 8.210 nan 0.000 0.413 136 T N 0.646 115.285 114.554 0.140 0.000 2.821 136 T HA -0.094 4.178 4.350 -0.131 0.000 0.267 136 T C 1.993 176.747 174.700 0.090 0.000 1.046 136 T CA 1.277 63.435 62.100 0.097 0.000 1.139 136 T CB -0.248 68.670 68.868 0.083 0.000 0.871 136 T HN 0.486 nan 8.240 nan 0.000 0.454 137 A N 1.866 124.756 122.820 0.117 0.000 2.067 137 A HA -0.082 4.160 4.320 -0.131 0.000 0.219 137 A C 2.565 180.206 177.584 0.096 0.000 1.158 137 A CA 1.887 53.997 52.037 0.122 0.000 0.661 137 A CB -1.157 17.938 19.000 0.158 0.000 0.801 137 A HN 0.628 nan 8.150 nan 0.000 0.452 138 T N -1.313 113.273 114.554 0.052 0.000 2.897 138 T HA -0.166 4.106 4.350 -0.131 0.000 0.271 138 T C 1.698 176.152 174.700 -0.410 0.000 1.084 138 T CA 1.612 63.552 62.100 -0.266 0.000 1.123 138 T CB -1.259 67.523 68.868 -0.142 0.000 0.865 138 T HN 0.873 nan 8.240 nan 0.000 0.496 139 V N 1.532 121.355 119.914 -0.152 0.000 2.759 139 V HA -0.104 3.937 4.120 -0.131 0.000 0.256 139 V C 2.611 178.626 176.094 -0.132 0.000 1.080 139 V CA 1.971 64.181 62.300 -0.149 0.000 1.101 139 V CB -1.906 29.869 31.823 -0.079 0.000 0.698 139 V HN 0.723 nan 8.190 nan 0.000 0.477 140 T N -1.417 113.101 114.554 -0.059 0.000 2.929 140 T HA -0.091 4.181 4.350 -0.131 0.000 0.271 140 T C 1.365 176.116 174.700 0.086 0.000 1.085 140 T CA 1.884 64.007 62.100 0.040 0.000 1.125 140 T CB -0.585 68.354 68.868 0.118 0.000 0.874 140 T HN 0.958 nan 8.240 nan 0.000 0.494 141 F N -0.836 119.089 119.950 -0.042 0.000 2.912 141 F HA 0.525 4.963 4.527 -0.149 0.000 0.357 141 F C 0.046 175.754 175.800 -0.153 0.000 1.003 141 F CA -1.226 56.734 58.000 -0.066 0.000 1.132 141 F CB 0.091 39.070 39.000 -0.035 0.000 1.055 141 F HN -0.101 nan 8.300 nan 0.000 0.572 142 L N 3.959 124.694 121.223 -0.813 0.000 2.525 142 L HA 0.194 4.455 4.340 -0.131 0.000 0.278 142 L C -1.879 174.779 176.870 -0.353 0.000 1.218 142 L CA -1.468 52.928 54.840 -0.740 0.000 0.878 142 L CB -0.092 41.560 42.059 -0.680 0.000 1.127 142 L HN -0.077 nan 8.230 nan 0.000 0.492 143 P HA 0.018 nan 4.420 nan 0.000 0.265 143 P C -0.427 176.819 177.300 -0.091 0.000 1.187 143 P CA -0.154 62.887 63.100 -0.099 0.000 0.766 143 P CB 0.368 32.065 31.700 -0.006 0.000 0.820 144 L N 2.453 123.647 121.223 -0.048 0.000 2.514 144 L HA 0.018 4.280 4.340 -0.131 0.000 0.280 144 L C 0.546 177.405 176.870 -0.018 0.000 1.223 144 L CA 0.050 54.867 54.840 -0.037 0.000 0.864 144 L CB -0.294 41.751 42.059 -0.023 0.000 1.118 144 L HN 0.237 nan 8.230 nan 0.000 0.494 145 L N 3.950 125.165 121.223 -0.014 0.000 2.261 145 L HA 0.188 4.450 4.340 -0.131 0.000 0.289 145 L C 0.852 177.724 176.870 0.003 0.000 1.059 145 L CA 0.170 55.014 54.840 0.007 0.000 0.816 145 L CB 0.735 42.805 42.059 0.018 0.000 1.191 145 L HN 0.661 nan 8.230 nan 0.000 0.431 146 E N 2.032 122.237 120.200 0.008 0.000 2.498 146 E HA 0.088 4.360 4.350 -0.131 0.000 0.203 146 E C -0.203 176.400 176.600 0.006 0.000 1.013 146 E CA -0.097 56.305 56.400 0.004 0.000 0.927 146 E CB 1.040 30.744 29.700 0.006 0.000 1.012 146 E HN 0.516 nan 8.360 nan 0.000 0.482 147 V N -2.578 117.342 119.914 0.010 0.000 3.046 147 V HA 0.499 4.541 4.120 -0.131 0.000 0.316 147 V C 0.096 176.194 176.094 0.007 0.000 1.104 147 V CA -1.167 61.138 62.300 0.008 0.000 1.006 147 V CB 1.802 33.632 31.823 0.012 0.000 1.058 147 V HN -0.090 nan 8.190 nan 0.000 0.440 148 S N 0.499 116.200 115.700 0.001 0.000 2.549 148 S HA 0.415 4.807 4.470 -0.131 0.000 0.283 148 S C -0.198 174.406 174.600 0.007 0.000 1.320 148 S CA -0.168 58.030 58.200 -0.003 0.000 1.058 148 S CB -0.485 62.706 63.200 -0.015 0.000 0.882 148 S HN 0.976 nan 8.310 nan 0.000 0.498 149 C N 3.694 123.002 119.300 0.014 0.000 2.634 149 C HA 0.812 5.194 4.460 -0.131 0.000 0.313 149 C C 0.521 175.539 174.990 0.046 0.000 1.198 149 C CA -0.825 58.218 59.018 0.040 0.000 1.605 149 C CB 1.428 29.209 27.740 0.069 0.000 2.196 149 C HN 1.031 nan 8.230 nan 0.000 0.486 150 S N 1.014 116.749 115.700 0.059 0.000 2.768 150 S HA 0.931 5.323 4.470 -0.131 0.000 0.300 150 S C -0.774 173.953 174.600 0.211 0.000 1.122 150 S CA -0.472 57.782 58.200 0.089 0.000 0.995 150 S CB 1.295 64.489 63.200 -0.010 0.000 1.195 150 S HN 0.936 nan 8.310 nan 0.000 0.547 151 F N -0.846 119.126 119.950 0.038 0.000 2.640 151 F HA 0.900 5.347 4.527 -0.133 0.000 0.324 151 F C -1.181 174.647 175.800 0.046 0.000 1.077 151 F CA -0.975 57.067 58.000 0.070 0.000 0.965 151 F CB 1.314 40.381 39.000 0.112 0.000 1.351 151 F HN 0.580 nan 8.300 nan 0.000 0.487 152 D N 1.006 121.367 120.400 -0.066 0.000 2.661 152 D HA 0.536 5.098 4.640 -0.131 0.000 0.228 152 D C -1.675 174.691 176.300 0.112 0.000 1.183 152 D CA -0.335 53.557 54.000 -0.180 0.000 0.844 152 D CB 2.573 43.335 40.800 -0.065 0.000 1.555 152 D HN 0.736 nan 8.370 nan 0.000 0.453 153 L N 2.384 123.677 121.223 0.118 0.000 2.322 153 L HA 0.565 4.827 4.340 -0.131 0.000 0.281 153 L C -0.534 176.472 176.870 0.227 0.000 1.014 153 L CA -0.773 54.221 54.840 0.257 0.000 0.815 153 L CB 1.334 43.591 42.059 0.331 0.000 1.247 153 L HN 0.242 nan 8.230 nan 0.000 0.421 154 L N 4.431 125.815 121.223 0.268 0.000 2.354 154 L HA 0.674 4.936 4.340 -0.131 0.000 0.269 154 L C -0.409 176.650 176.870 0.315 0.000 1.005 154 L CA -0.822 54.191 54.840 0.288 0.000 0.819 154 L CB 2.186 44.346 42.059 0.169 0.000 1.311 154 L HN 0.523 nan 8.230 nan 0.000 0.423 155 I N -0.951 119.805 120.570 0.310 0.000 2.797 155 I HA 0.608 4.699 4.170 -0.131 0.000 0.307 155 I C -1.371 174.780 176.117 0.058 0.000 1.033 155 I CA -0.814 60.556 61.300 0.115 0.000 1.071 155 I CB 2.030 39.956 38.000 -0.123 0.000 1.255 155 I HN 0.500 nan 8.210 nan 0.000 0.445 156 Y N 2.443 122.692 120.300 -0.085 0.000 2.409 156 Y HA 0.665 5.139 4.550 -0.126 0.000 0.343 156 Y C -0.678 175.123 175.900 -0.166 0.000 0.973 156 Y CA -0.490 57.549 58.100 -0.101 0.000 1.064 156 Y CB 2.014 40.452 38.460 -0.037 0.000 1.207 156 Y HN 0.831 nan 8.280 nan 0.000 0.452 157 T N 4.406 118.318 114.554 -1.071 0.000 2.879 157 T HA 0.235 4.507 4.350 -0.131 0.000 0.290 157 T C 0.141 174.294 174.700 -0.911 0.000 0.993 157 T CA -0.424 61.201 62.100 -0.792 0.000 0.975 157 T CB 0.635 69.116 68.868 -0.646 0.000 0.981 157 T HN 0.811 nan 8.240 nan 0.000 0.439 158 D N 3.786 123.926 120.400 -0.434 0.000 2.194 158 D HA -0.016 4.545 4.640 -0.131 0.000 0.204 158 D C 0.689 176.891 176.300 -0.164 0.000 0.964 158 D CA 0.873 54.766 54.000 -0.180 0.000 0.846 158 D CB -0.038 40.793 40.800 0.051 0.000 0.962 158 D HN 0.695 nan 8.370 nan 0.000 0.490 159 K N 0.792 121.085 120.400 -0.179 0.000 2.118 159 K HA 0.142 4.384 4.320 -0.131 0.000 0.264 159 K C 0.140 176.629 176.600 -0.184 0.000 1.000 159 K CA -0.461 55.740 56.287 -0.143 0.000 0.929 159 K CB 1.059 33.495 32.500 -0.107 0.000 1.021 159 K HN -0.058 nan 8.250 nan 0.000 0.463 160 D N 1.955 122.277 120.400 -0.130 0.000 2.324 160 D HA -0.030 4.532 4.640 -0.131 0.000 0.235 160 D C 0.763 176.994 176.300 -0.115 0.000 1.095 160 D CA -0.341 53.584 54.000 -0.124 0.000 0.871 160 D CB -0.384 40.370 40.800 -0.075 0.000 0.906 160 D HN 0.448 nan 8.370 nan 0.000 0.522 161 L N -0.480 120.668 121.223 -0.125 0.000 2.456 161 L HA -0.011 4.251 4.340 -0.131 0.000 0.291 161 L C 0.282 177.122 176.870 -0.050 0.000 1.299 161 L CA -0.761 54.032 54.840 -0.079 0.000 0.822 161 L CB -0.716 41.300 42.059 -0.073 0.000 1.070 161 L HN -0.209 nan 8.230 nan 0.000 0.576 162 V N 0.863 120.780 119.914 0.006 0.000 2.583 162 V HA 0.285 4.326 4.120 -0.131 0.000 0.287 162 V C 0.359 176.500 176.094 0.078 0.000 1.051 162 V CA -0.667 61.654 62.300 0.035 0.000 1.010 162 V CB 1.180 33.027 31.823 0.041 0.000 0.988 162 V HN 0.657 nan 8.190 nan 0.000 0.478 163 V N 6.224 126.187 119.914 0.083 0.000 2.530 163 V HA 0.277 4.319 4.120 -0.131 0.000 0.282 163 V C -1.782 174.409 176.094 0.162 0.000 1.048 163 V CA -1.455 60.928 62.300 0.138 0.000 0.997 163 V CB 0.360 32.267 31.823 0.141 0.000 0.987 163 V HN 0.812 nan 8.190 nan 0.000 0.477 164 P HA 0.182 nan 4.420 nan 0.000 0.272 164 P C 0.927 178.380 177.300 0.255 0.000 1.230 164 P CA -0.435 62.790 63.100 0.208 0.000 0.788 164 P CB 0.911 32.740 31.700 0.215 0.000 0.949 165 E N 1.660 121.966 120.200 0.176 0.000 2.013 165 E HA -0.301 3.971 4.350 -0.131 0.000 0.202 165 E C 1.362 178.046 176.600 0.140 0.000 1.018 165 E CA 1.887 58.366 56.400 0.131 0.000 0.834 165 E CB -0.221 29.528 29.700 0.082 0.000 0.770 165 E HN 0.321 nan 8.360 nan 0.000 0.459 166 K N -0.400 120.073 120.400 0.122 0.000 2.144 166 K HA -0.187 4.054 4.320 -0.131 0.000 0.209 166 K C 0.237 176.820 176.600 -0.029 0.000 1.047 166 K CA 1.338 57.633 56.287 0.012 0.000 0.927 166 K CB -0.456 32.006 32.500 -0.063 0.000 0.716 166 K HN 0.231 nan 8.250 nan 0.000 0.454 167 W N 2.335 123.687 121.300 0.087 0.000 2.238 167 W HA 0.099 4.679 4.660 -0.133 0.000 0.321 167 W C 0.107 176.674 176.519 0.080 0.000 1.293 167 W CA -0.478 56.935 57.345 0.114 0.000 1.204 167 W CB 0.448 30.024 29.460 0.193 0.000 1.167 167 W HN 0.083 nan 8.180 nan 0.000 0.553 168 E N 0.712 121.066 120.200 0.257 0.000 2.343 168 E HA 0.402 4.674 4.350 -0.131 0.000 0.270 168 E C -1.065 175.623 176.600 0.146 0.000 0.895 168 E CA -1.226 55.268 56.400 0.157 0.000 0.767 168 E CB 1.615 31.359 29.700 0.074 0.000 1.248 168 E HN 0.350 nan 8.360 nan 0.000 0.440 169 E N 0.698 120.956 120.200 0.097 0.000 2.442 169 E HA 0.162 4.433 4.350 -0.131 0.000 0.262 169 E C -0.764 175.870 176.600 0.055 0.000 1.004 169 E CA 0.485 56.925 56.400 0.068 0.000 0.928 169 E CB 0.952 30.679 29.700 0.043 0.000 0.937 169 E HN 0.368 nan 8.360 nan 0.000 0.446 170 S N 0.885 116.613 115.700 0.046 0.000 2.550 170 S HA 0.578 4.970 4.470 -0.131 0.000 0.270 170 S C -0.346 174.257 174.600 0.005 0.000 1.145 170 S CA -0.394 57.824 58.200 0.029 0.000 0.852 170 S CB 1.463 64.692 63.200 0.048 0.000 1.119 170 S HN 0.569 nan 8.310 nan 0.000 0.465 171 G N 1.887 110.674 108.800 -0.022 0.000 2.651 171 G HA2 0.451 4.333 3.960 -0.131 0.000 0.260 171 G HA3 0.451 4.333 3.960 -0.131 0.000 0.260 171 G C -1.745 173.074 174.900 -0.135 0.000 1.216 171 G CA -1.142 43.917 45.100 -0.068 0.000 0.913 171 G HN 0.575 nan 8.290 nan 0.000 0.535 172 P HA -0.005 nan 4.420 nan 0.000 0.233 172 P C 0.105 177.086 177.300 -0.532 0.000 1.167 172 P CA 0.247 63.003 63.100 -0.573 0.000 0.770 172 P CB 0.195 31.094 31.700 -1.335 0.000 0.837 173 Q N -1.222 118.387 119.800 -0.317 0.000 2.439 173 Q HA -0.183 4.079 4.340 -0.131 0.000 0.325 173 Q C -0.601 175.357 176.000 -0.070 0.000 1.372 173 Q CA -0.021 55.701 55.803 -0.135 0.000 0.909 173 Q CB -2.523 26.187 28.738 -0.047 0.000 1.167 173 Q HN 0.352 nan 8.270 nan 0.000 0.418 174 F N 0.173 120.132 119.950 0.015 0.000 2.506 174 F HA 0.151 4.605 4.527 -0.122 0.000 0.351 174 F C 1.385 177.184 175.800 -0.000 0.000 1.136 174 F CA -0.778 57.222 58.000 -0.000 0.000 1.298 174 F CB 0.528 39.520 39.000 -0.013 0.000 1.145 174 F HN 0.104 nan 8.300 nan 0.000 0.593 175 I N 2.663 123.364 120.570 0.218 0.000 2.471 175 I HA -0.012 4.080 4.170 -0.131 0.000 0.286 175 I C 1.129 177.281 176.117 0.059 0.000 1.079 175 I CA -0.063 61.297 61.300 0.099 0.000 1.398 175 I CB 1.119 39.148 38.000 0.049 0.000 1.403 175 I HN 0.742 nan 8.210 nan 0.000 0.530 176 T N 4.348 118.929 114.554 0.045 0.000 2.622 176 T HA -0.105 4.167 4.350 -0.131 0.000 0.266 176 T C 0.665 175.352 174.700 -0.022 0.000 1.047 176 T CA 1.331 63.442 62.100 0.018 0.000 1.159 176 T CB -0.139 68.742 68.868 0.021 0.000 0.863 176 T HN 0.571 nan 8.240 nan 0.000 0.422 177 N N 1.700 120.384 118.700 -0.026 0.000 2.448 177 N HA 0.431 5.092 4.740 -0.131 0.000 0.279 177 N C -1.199 174.269 175.510 -0.070 0.000 1.025 177 N CA -0.240 52.779 53.050 -0.050 0.000 0.898 177 N CB 2.165 40.632 38.487 -0.035 0.000 1.303 177 N HN 0.408 nan 8.380 nan 0.000 0.495 178 S N 0.738 116.368 115.700 -0.117 0.000 2.627 178 S HA 0.545 4.937 4.470 -0.131 0.000 0.283 178 S C -0.883 173.552 174.600 -0.274 0.000 1.127 178 S CA -0.877 57.210 58.200 -0.188 0.000 0.863 178 S CB 2.486 65.583 63.200 -0.172 0.000 1.121 178 S HN 0.233 nan 8.310 nan 0.000 0.479 179 E N 1.010 120.910 120.200 -0.500 0.000 2.214 179 E HA 0.504 4.776 4.350 -0.131 0.000 0.274 179 E C -0.753 175.507 176.600 -0.565 0.000 0.977 179 E CA -0.604 55.455 56.400 -0.569 0.000 0.827 179 E CB 1.323 30.535 29.700 -0.814 0.000 1.130 179 E HN 0.740 nan 8.360 nan 0.000 0.394 180 E N 0.881 120.894 120.200 -0.311 0.000 2.263 180 E HA 0.398 4.669 4.350 -0.131 0.000 0.268 180 E C -1.138 175.412 176.600 -0.083 0.000 0.884 180 E CA -0.691 55.596 56.400 -0.189 0.000 0.766 180 E CB 2.502 32.112 29.700 -0.150 0.000 1.196 180 E HN 0.075 nan 8.360 nan 0.000 0.416 181 V N 3.703 123.617 119.914 -0.001 0.000 2.350 181 V HA 0.304 4.346 4.120 -0.131 0.000 0.285 181 V C -0.022 176.094 176.094 0.037 0.000 1.014 181 V CA -0.693 61.642 62.300 0.058 0.000 0.831 181 V CB 1.151 33.095 31.823 0.202 0.000 1.000 181 V HN 0.520 nan 8.190 nan 0.000 0.433 182 R N 3.973 124.488 120.500 0.024 0.000 2.340 182 R HA 0.516 4.778 4.340 -0.131 0.000 0.300 182 R C -0.798 175.544 176.300 0.070 0.000 1.069 182 R CA -0.557 55.562 56.100 0.033 0.000 0.984 182 R CB 0.919 31.230 30.300 0.018 0.000 1.003 182 R HN 0.398 nan 8.270 nan 0.000 0.459 183 L N 1.878 123.163 121.223 0.103 0.000 2.578 183 L HA 0.428 4.690 4.340 -0.131 0.000 0.259 183 L C 0.834 177.787 176.870 0.140 0.000 1.082 183 L CA -0.675 54.252 54.840 0.146 0.000 0.843 183 L CB 0.294 42.483 42.059 0.217 0.000 1.535 183 L HN 0.424 nan 8.230 nan 0.000 0.510 184 R N -0.693 119.903 120.500 0.160 0.000 2.643 184 R HA 0.310 4.572 4.340 -0.131 0.000 0.270 184 R C -0.484 175.905 176.300 0.148 0.000 1.061 184 R CA -0.137 56.046 56.100 0.138 0.000 1.107 184 R CB 0.424 30.807 30.300 0.138 0.000 0.999 184 R HN 0.532 nan 8.270 nan 0.000 0.460 185 S N 1.827 117.587 115.700 0.099 0.000 2.654 185 S HA 0.541 4.933 4.470 -0.131 0.000 0.283 185 S C -0.724 173.937 174.600 0.100 0.000 1.180 185 S CA -0.683 57.548 58.200 0.053 0.000 1.021 185 S CB 0.748 63.955 63.200 0.011 0.000 1.018 185 S HN 0.456 nan 8.310 nan 0.000 0.532 186 F N -0.682 119.216 119.950 -0.088 0.000 2.599 186 F HA 0.837 5.285 4.527 -0.131 0.000 0.311 186 F C -0.458 175.283 175.800 -0.098 0.000 1.076 186 F CA -0.656 57.265 58.000 -0.132 0.000 0.937 186 F CB 1.577 40.426 39.000 -0.251 0.000 1.282 186 F HN 0.444 nan 8.300 nan 0.000 0.460 187 T N 0.107 114.761 114.554 0.167 0.000 2.909 187 T HA 0.395 4.667 4.350 -0.131 0.000 0.299 187 T C 0.367 175.164 174.700 0.161 0.000 1.073 187 T CA 0.099 62.250 62.100 0.085 0.000 0.999 187 T CB 1.597 70.478 68.868 0.022 0.000 1.098 187 T HN 0.991 nan 8.240 nan 0.000 0.477 188 T N -0.556 114.083 114.554 0.140 0.000 3.086 188 T HA 0.177 4.448 4.350 -0.131 0.000 0.250 188 T C 1.391 176.134 174.700 0.071 0.000 1.074 188 T CA 1.113 63.291 62.100 0.128 0.000 0.988 188 T CB -0.505 68.463 68.868 0.167 0.000 0.988 188 T HN 1.383 nan 8.240 nan 0.000 0.530 189 T N -0.688 113.892 114.554 0.045 0.000 7.880 189 T HA -0.258 4.014 4.350 -0.131 0.000 0.303 189 T C 0.901 175.593 174.700 -0.014 0.000 2.087 189 T CA 1.050 63.159 62.100 0.015 0.000 3.396 189 T CB -2.356 66.522 68.868 0.016 0.000 1.703 189 T HN 0.511 nan 8.240 nan 0.000 0.997 190 I N 0.387 120.943 120.570 -0.023 0.000 2.685 190 I HA 0.332 4.424 4.170 -0.131 0.000 0.251 190 I C 1.117 177.089 176.117 -0.242 0.000 1.102 190 I CA 0.119 61.338 61.300 -0.136 0.000 1.442 190 I CB 0.100 38.019 38.000 -0.134 0.000 1.194 190 I HN 0.327 nan 8.210 nan 0.000 0.448 191 H N 1.030 120.109 119.070 0.014 0.000 2.466 191 H HA 0.380 4.858 4.556 -0.131 0.000 0.338 191 H C -0.552 174.727 175.328 -0.083 0.000 1.091 191 H CA -0.614 55.424 56.048 -0.018 0.000 1.207 191 H CB 1.346 31.103 29.762 -0.008 0.000 1.466 191 H HN -0.087 nan 8.280 nan 0.000 0.493 192 K N 3.179 123.587 120.400 0.014 0.000 2.185 192 K HA 0.441 4.683 4.320 -0.131 0.000 0.269 192 K C -1.284 175.205 176.600 -0.185 0.000 0.987 192 K CA -0.683 55.541 56.287 -0.105 0.000 0.865 192 K CB 0.922 33.391 32.500 -0.051 0.000 1.090 192 K HN 0.351 nan 8.250 nan 0.000 0.450 193 V N 4.991 124.614 119.914 -0.485 0.000 2.378 193 V HA 0.268 4.310 4.120 -0.131 0.000 0.288 193 V C -0.588 175.361 176.094 -0.243 0.000 1.016 193 V CA -1.107 60.904 62.300 -0.482 0.000 0.840 193 V CB 1.246 32.407 31.823 -1.103 0.000 0.994 193 V HN 0.771 nan 8.190 nan 0.000 0.431 194 N N 2.842 121.556 118.700 0.024 0.000 2.430 194 N HA 0.606 5.268 4.740 -0.131 0.000 0.292 194 N C -0.363 175.304 175.510 0.261 0.000 1.051 194 N CA -0.260 52.854 53.050 0.107 0.000 0.917 194 N CB 2.193 40.727 38.487 0.078 0.000 1.164 194 N HN 0.614 nan 8.380 nan 0.000 0.484 198 A N 5.743 128.421 122.820 -0.237 0.000 2.355 198 A HA 1.088 5.330 4.320 -0.131 0.000 0.324 198 A C -1.287 176.277 177.584 -0.033 0.000 1.117 198 A CA -0.321 51.623 52.037 -0.155 0.000 0.785 198 A CB 1.658 20.585 19.000 -0.120 0.000 1.254 198 A HN 2.037 nan 8.150 nan 0.000 0.453 199 Y N -0.580 119.652 120.300 -0.113 0.000 2.597 199 Y HA 0.645 5.180 4.550 -0.025 0.000 0.340 199 Y C -0.234 175.647 175.900 -0.031 0.000 1.097 199 Y CA -1.308 56.748 58.100 -0.073 0.000 1.037 199 Y CB 1.150 39.559 38.460 -0.085 0.000 1.305 199 Y HN 0.701 nan 8.280 nan 0.000 0.463 200 K N 2.234 122.711 120.400 0.128 0.000 2.489 200 K HA 0.189 4.431 4.320 -0.131 0.000 0.278 200 K C -0.593 176.043 176.600 0.060 0.000 1.000 200 K CA -0.083 56.239 56.287 0.059 0.000 1.012 200 K CB 0.310 32.858 32.500 0.080 0.000 0.903 200 K HN 0.797 nan 8.250 nan 0.000 0.485 201 I N 7.834 128.398 120.570 -0.010 0.000 2.581 201 I HA 0.024 4.116 4.170 -0.131 0.000 0.285 201 I C -1.544 174.601 176.117 0.047 0.000 1.129 201 I CA -1.571 59.730 61.300 0.002 0.000 1.397 201 I CB 0.453 38.437 38.000 -0.028 0.000 1.399 201 I HN 0.576 nan 8.210 nan 0.000 0.537 202 P HA -0.010 nan 4.420 nan 0.000 0.275 202 P C 0.640 177.967 177.300 0.045 0.000 1.228 202 P CA -0.181 62.962 63.100 0.071 0.000 0.786 202 P CB 1.736 33.490 31.700 0.090 0.000 0.927 203 V N 2.440 122.375 119.914 0.035 0.000 2.453 203 V HA -0.100 3.942 4.120 -0.131 0.000 0.247 203 V C 0.299 176.409 176.094 0.026 0.000 1.048 203 V CA 1.533 63.848 62.300 0.025 0.000 1.049 203 V CB -0.782 31.053 31.823 0.020 0.000 0.672 203 V HN 0.536 nan 8.190 nan 0.000 0.457 204 N N 1.094 119.812 118.700 0.030 0.000 2.392 204 N HA 0.384 5.045 4.740 -0.131 0.000 0.283 204 N C -1.057 174.476 175.510 0.038 0.000 1.003 204 N CA -0.618 52.450 53.050 0.029 0.000 0.892 204 N CB 1.278 39.779 38.487 0.023 0.000 1.193 204 N HN 0.260 nan 8.380 nan 0.000 0.487 205 D N 0.000 120.422 120.400 0.037 0.000 6.856 205 D HA 0.000 4.562 4.640 -0.131 0.000 0.175 205 D CA 0.000 54.029 54.000 0.048 0.000 0.868 205 D CB 0.000 40.825 40.800 0.042 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683