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 3gbh_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQKLTRIND FNEVLNSRKS VKVFDENYKI PREEXDEIIT KATKAPSSVN DATA SEQUENCE XQPWRIAVVQ SDEXKEKVKE SFGFNSRQLT TSSAXLIIFG DLQNYEKAEQ DATA SEQUENCE IYGDAVEQQL XTEDIKAQLL DWILPYYKNL SREGXKDIVN IDSSLXAXQL DATA SEQUENCE XLTAKAHGYD TNPIGGFDKE NIADIIGYDS DRYVPVLAIA IGKKAQDAHD DATA SEQUENCE SVRLPIDDVR EFL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.738 174.900 -0.271 0.000 0.946 0 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 3 K N 1.711 122.229 120.400 0.197 0.000 2.298 3 K HA 0.764 5.084 4.320 -0.000 0.000 0.280 3 K C 0.259 176.895 176.600 0.060 0.000 1.032 3 K CA -0.260 56.128 56.287 0.168 0.000 0.958 3 K CB 0.457 33.025 32.500 0.114 0.000 0.978 3 K HN 0.588 nan 8.250 nan 0.000 0.472 4 L N 0.842 122.032 121.223 -0.054 0.000 2.416 4 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 4 L C 0.906 177.684 176.870 -0.153 0.000 1.065 4 L CA -0.905 53.843 54.840 -0.152 0.000 0.798 4 L CB 1.022 42.885 42.059 -0.327 0.000 1.267 4 L HN 0.556 nan 8.230 nan 0.000 0.467 5 T N 2.180 116.651 114.554 -0.137 0.000 2.784 5 T HA 0.123 4.473 4.350 -0.000 0.000 0.291 5 T C 0.319 174.938 174.700 -0.135 0.000 0.942 5 T CA -0.283 61.748 62.100 -0.114 0.000 1.161 5 T CB -0.266 68.550 68.868 -0.087 0.000 0.885 5 T HN 0.329 nan 8.240 nan 0.000 0.534 6 R N 2.982 123.404 120.500 -0.130 0.000 2.641 6 R HA 0.375 4.715 4.340 -0.000 0.000 0.269 6 R C -0.043 176.198 176.300 -0.099 0.000 1.074 6 R CA -0.280 55.736 56.100 -0.140 0.000 1.133 6 R CB 0.747 30.950 30.300 -0.162 0.000 1.029 6 R HN 0.580 nan 8.270 nan 0.000 0.488 7 I N 2.501 123.019 120.570 -0.086 0.000 2.390 7 I HA 0.128 4.298 4.170 -0.000 0.000 0.283 7 I C 0.521 176.610 176.117 -0.045 0.000 1.016 7 I CA -0.373 60.891 61.300 -0.060 0.000 1.151 7 I CB 1.438 39.404 38.000 -0.058 0.000 1.293 7 I HN 0.456 nan 8.210 nan 0.000 0.458 8 N N 3.058 121.739 118.700 -0.031 0.000 2.392 8 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 8 N C 0.126 175.651 175.510 0.026 0.000 1.066 8 N CA 0.379 53.424 53.050 -0.009 0.000 0.895 8 N CB 0.181 38.660 38.487 -0.014 0.000 0.988 8 N HN 0.615 nan 8.380 nan 0.000 0.457 9 D N -0.162 120.250 120.400 0.020 0.000 2.317 9 D HA 0.027 4.667 4.640 -0.000 0.000 0.252 9 D C 0.994 177.333 176.300 0.066 0.000 1.174 9 D CA -0.423 53.608 54.000 0.052 0.000 0.866 9 D CB 0.605 41.423 40.800 0.030 0.000 1.127 9 D HN -0.094 nan 8.370 nan 0.000 0.467 10 F N 4.451 124.401 119.950 -0.001 0.000 2.065 10 F HA -0.264 4.263 4.527 0.000 0.000 0.298 10 F C 1.715 177.518 175.800 0.005 0.000 1.112 10 F CA 1.663 59.666 58.000 0.004 0.000 1.212 10 F CB -0.162 38.842 39.000 0.007 0.000 0.975 10 F HN 0.461 nan 8.300 nan 0.000 0.476 11 N N 0.118 118.836 118.700 0.030 0.000 2.166 11 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 11 N C 2.054 177.492 175.510 -0.119 0.000 1.019 11 N CA 1.410 54.422 53.050 -0.062 0.000 0.856 11 N CB -0.624 37.905 38.487 0.070 0.000 0.993 11 N HN 0.420 nan 8.380 nan 0.000 0.426 12 E N 0.859 121.014 120.200 -0.076 0.000 2.077 12 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 12 E C 2.215 178.746 176.600 -0.114 0.000 0.989 12 E CA 0.778 57.134 56.400 -0.074 0.000 0.800 12 E CB -0.519 29.154 29.700 -0.045 0.000 0.746 12 E HN 0.222 nan 8.360 nan 0.000 0.452 13 V N 0.747 120.563 119.914 -0.163 0.000 2.261 13 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 13 V C 2.692 178.660 176.094 -0.210 0.000 1.047 13 V CA 2.203 64.399 62.300 -0.174 0.000 1.015 13 V CB -0.648 31.063 31.823 -0.186 0.000 0.642 13 V HN 0.447 nan 8.190 nan 0.000 0.446 14 L N 0.335 121.349 121.223 -0.347 0.000 2.012 14 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 14 L C 2.391 179.170 176.870 -0.151 0.000 1.073 14 L CA 1.829 56.495 54.840 -0.290 0.000 0.748 14 L CB -0.451 41.356 42.059 -0.420 0.000 0.891 14 L HN 0.390 nan 8.230 nan 0.000 0.431 15 N N -0.686 117.938 118.700 -0.127 0.000 2.289 15 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 15 N C 1.691 177.167 175.510 -0.058 0.000 1.016 15 N CA 1.421 54.428 53.050 -0.071 0.000 0.872 15 N CB -0.087 38.368 38.487 -0.053 0.000 0.973 15 N HN 0.303 nan 8.380 nan 0.000 0.433 16 S N -0.230 115.430 115.700 -0.067 0.000 2.517 16 S HA 0.090 4.560 4.470 -0.000 0.000 0.214 16 S C 0.845 175.421 174.600 -0.041 0.000 0.991 16 S CA -0.330 57.840 58.200 -0.051 0.000 0.906 16 S CB 0.638 63.807 63.200 -0.052 0.000 0.789 16 S HN 0.134 nan 8.310 nan 0.000 0.513 17 R N 3.278 123.750 120.500 -0.046 0.000 2.357 17 R HA 0.213 4.553 4.340 -0.000 0.000 0.330 17 R C -0.643 175.649 176.300 -0.015 0.000 1.102 17 R CA 0.613 56.697 56.100 -0.026 0.000 0.974 17 R CB -0.489 29.789 30.300 -0.036 0.000 1.002 17 R HN 0.331 nan 8.270 nan 0.000 0.463 18 K N 1.310 121.707 120.400 -0.006 0.000 2.509 18 K HA 0.290 4.610 4.320 -0.000 0.000 0.266 18 K C -0.677 175.925 176.600 0.004 0.000 0.987 18 K CA -0.818 55.467 56.287 -0.003 0.000 0.868 18 K CB 1.845 34.336 32.500 -0.016 0.000 1.421 18 K HN 0.218 nan 8.250 nan 0.000 0.444 19 S N 1.538 117.244 115.700 0.009 0.000 2.414 19 S HA 0.138 4.608 4.470 -0.000 0.000 0.290 19 S C -0.181 174.396 174.600 -0.039 0.000 1.160 19 S CA -0.574 57.636 58.200 0.017 0.000 1.069 19 S CB 0.084 63.306 63.200 0.037 0.000 1.012 19 S HN 0.236 nan 8.310 nan 0.000 0.510 20 V N 5.381 125.248 119.914 -0.080 0.000 2.465 20 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 20 V C 0.878 176.740 176.094 -0.385 0.000 1.045 20 V CA -0.184 61.952 62.300 -0.274 0.000 0.938 20 V CB 1.455 33.060 31.823 -0.364 0.000 0.986 20 V HN 0.818 nan 8.190 nan 0.000 0.467 21 K N 2.882 123.060 120.400 -0.370 0.000 2.373 21 K HA 0.308 4.628 4.320 -0.000 0.000 0.200 21 K C -0.520 175.907 176.600 -0.289 0.000 1.054 21 K CA 0.203 56.354 56.287 -0.227 0.000 1.065 21 K CB 1.295 33.758 32.500 -0.062 0.000 0.886 21 K HN 0.468 nan 8.250 nan 0.000 0.546 22 V N 2.331 121.950 119.914 -0.492 0.000 2.443 22 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 22 V C -0.880 174.929 176.094 -0.475 0.000 1.021 22 V CA -0.809 61.306 62.300 -0.309 0.000 0.848 22 V CB 0.696 32.419 31.823 -0.166 0.000 0.998 22 V HN -0.010 nan 8.190 nan 0.000 0.424 23 F N 1.214 121.155 119.950 -0.015 0.000 2.557 23 F HA 0.504 5.031 4.527 -0.000 0.000 0.336 23 F C 0.593 176.396 175.800 0.005 0.000 1.058 23 F CA -0.935 57.060 58.000 -0.008 0.000 0.988 23 F CB 0.865 39.861 39.000 -0.007 0.000 1.275 23 F HN 0.398 nan 8.300 nan 0.000 0.488 24 D N 1.356 121.893 120.400 0.229 0.000 2.346 24 D HA -0.024 4.616 4.640 -0.000 0.000 0.260 24 D C 0.833 177.236 176.300 0.173 0.000 1.252 24 D CA 0.461 54.558 54.000 0.161 0.000 0.895 24 D CB 0.680 41.568 40.800 0.146 0.000 1.097 24 D HN 0.666 nan 8.370 nan 0.000 0.489 25 E N 2.761 123.032 120.200 0.117 0.000 2.338 25 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 25 E C 0.443 177.079 176.600 0.060 0.000 1.007 25 E CA 0.618 57.065 56.400 0.079 0.000 0.849 25 E CB 0.241 29.973 29.700 0.053 0.000 0.774 25 E HN 0.519 nan 8.360 nan 0.000 0.506 26 N N -1.068 117.682 118.700 0.083 0.000 2.236 26 N HA 0.012 4.752 4.740 -0.000 0.000 0.196 26 N C -0.759 174.796 175.510 0.074 0.000 1.114 26 N CA -0.221 52.864 53.050 0.058 0.000 0.859 26 N CB 0.470 38.990 38.487 0.055 0.000 0.982 26 N HN 0.065 nan 8.380 nan 0.000 0.493 27 Y N 1.885 122.195 120.300 0.015 0.000 2.326 27 Y HA 0.329 4.879 4.550 -0.000 0.000 0.337 27 Y C -0.759 175.130 175.900 -0.018 0.000 1.023 27 Y CA -0.602 57.510 58.100 0.020 0.000 1.143 27 Y CB 0.563 39.058 38.460 0.059 0.000 1.183 27 Y HN -0.272 nan 8.280 nan 0.000 0.485 28 K N 7.543 127.538 120.400 -0.675 0.000 2.324 28 K HA 0.405 4.725 4.320 -0.000 0.000 0.253 28 K C -0.968 175.266 176.600 -0.610 0.000 0.932 28 K CA -0.692 55.321 56.287 -0.456 0.000 0.799 28 K CB 2.268 34.606 32.500 -0.270 0.000 1.154 28 K HN 0.754 nan 8.250 nan 0.000 0.425 29 I N 4.471 124.849 120.570 -0.319 0.000 2.452 29 I HA 0.092 4.261 4.170 -0.000 0.000 0.287 29 I C -1.742 174.289 176.117 -0.144 0.000 1.079 29 I CA -1.734 59.448 61.300 -0.197 0.000 1.387 29 I CB 0.406 38.228 38.000 -0.296 0.000 1.404 29 I HN 0.207 nan 8.210 nan 0.000 0.522 30 P HA 0.157 nan 4.420 nan 0.000 0.269 30 P C 0.477 177.757 177.300 -0.033 0.000 1.209 30 P CA -0.352 62.722 63.100 -0.044 0.000 0.776 30 P CB 0.620 32.324 31.700 0.007 0.000 0.876 31 R N 1.155 121.632 120.500 -0.037 0.000 2.105 31 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 31 R C 1.968 178.261 176.300 -0.011 0.000 1.135 31 R CA 1.567 57.647 56.100 -0.032 0.000 0.967 31 R CB -0.232 30.050 30.300 -0.030 0.000 0.861 31 R HN 0.650 nan 8.270 nan 0.000 0.442 32 E N 0.906 121.110 120.200 0.008 0.000 2.085 32 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 32 E C 0.618 177.246 176.600 0.045 0.000 0.994 32 E CA 0.951 57.367 56.400 0.027 0.000 0.801 32 E CB 0.158 29.880 29.700 0.037 0.000 0.743 32 E HN 0.185 nan 8.360 nan 0.000 0.453 36 E N 1.117 121.318 120.200 0.002 0.000 2.051 36 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 36 E C 2.039 178.624 176.600 -0.026 0.000 0.991 36 E CA 0.968 57.387 56.400 0.032 0.000 0.799 36 E CB 0.124 29.904 29.700 0.135 0.000 0.748 36 E HN 0.311 nan 8.360 nan 0.000 0.449 37 I N 0.932 121.407 120.570 -0.158 0.000 2.163 37 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 37 I C 2.375 178.433 176.117 -0.098 0.000 1.085 37 I CA 1.253 62.437 61.300 -0.194 0.000 1.347 37 I CB -0.253 37.590 38.000 -0.260 0.000 1.044 37 I HN 0.117 nan 8.210 nan 0.000 0.408 38 I N -0.033 120.488 120.570 -0.082 0.000 2.315 38 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 38 I C 2.522 178.613 176.117 -0.043 0.000 1.117 38 I CA 1.298 62.556 61.300 -0.069 0.000 1.404 38 I CB -0.563 37.408 38.000 -0.049 0.000 1.071 38 I HN 0.229 nan 8.210 nan 0.000 0.419 39 T N 0.920 115.467 114.554 -0.013 0.000 2.635 39 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 39 T C 1.976 176.683 174.700 0.011 0.000 1.040 39 T CA 1.252 63.360 62.100 0.014 0.000 1.156 39 T CB -0.133 68.751 68.868 0.027 0.000 0.863 39 T HN 0.200 nan 8.240 nan 0.000 0.430 40 K N 1.191 121.596 120.400 0.009 0.000 2.057 40 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 40 K C 2.636 179.223 176.600 -0.022 0.000 1.049 40 K CA 1.231 57.527 56.287 0.016 0.000 0.931 40 K CB -0.649 31.878 32.500 0.046 0.000 0.714 40 K HN 0.370 nan 8.250 nan 0.000 0.440 41 A N 1.376 124.155 122.820 -0.068 0.000 1.933 41 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 41 A C 2.139 179.582 177.584 -0.235 0.000 1.175 41 A CA 2.307 54.258 52.037 -0.143 0.000 0.628 41 A CB -0.908 17.984 19.000 -0.180 0.000 0.814 41 A HN 0.488 nan 8.150 nan 0.000 0.444 42 T N -2.569 111.870 114.554 -0.192 0.000 3.148 42 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 42 T C 1.243 175.986 174.700 0.073 0.000 1.134 42 T CA 0.842 62.846 62.100 -0.161 0.000 1.051 42 T CB -0.210 68.694 68.868 0.059 0.000 0.959 42 T HN 0.500 nan 8.240 nan 0.000 0.525 43 K N 1.288 121.706 120.400 0.029 0.000 2.504 43 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 43 K C 1.240 177.889 176.600 0.082 0.000 1.036 43 K CA 0.100 56.430 56.287 0.071 0.000 0.984 43 K CB -0.219 32.309 32.500 0.048 0.000 0.788 43 K HN 0.541 nan 8.250 nan 0.000 0.488 44 A N 3.356 126.192 122.820 0.026 0.000 2.547 44 A HA 0.062 4.382 4.320 -0.000 0.000 0.233 44 A C -1.980 175.747 177.584 0.239 0.000 1.067 44 A CA -0.825 51.247 52.037 0.058 0.000 0.763 44 A CB -0.284 18.642 19.000 -0.123 0.000 1.007 44 A HN 0.047 nan 8.150 nan 0.000 0.506 45 P HA 0.428 nan 4.420 nan 0.000 0.278 45 P C -0.581 176.919 177.300 0.334 0.000 1.258 45 P CA -0.172 63.069 63.100 0.235 0.000 0.811 45 P CB 1.346 33.139 31.700 0.155 0.000 1.063 46 S N -1.163 114.682 115.700 0.241 0.000 2.570 46 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 46 S C -0.474 174.211 174.600 0.142 0.000 1.149 46 S CA -0.840 57.474 58.200 0.190 0.000 0.837 46 S CB 0.904 64.108 63.200 0.006 0.000 1.124 46 S HN 0.433 nan 8.310 nan 0.000 0.465 47 S N 1.370 117.173 115.700 0.171 0.000 2.544 47 S HA 0.251 4.721 4.470 -0.000 0.000 0.290 47 S C 1.238 175.935 174.600 0.162 0.000 1.276 47 S CA 0.188 58.520 58.200 0.219 0.000 1.075 47 S CB -0.817 62.578 63.200 0.326 0.000 0.849 47 S HN 2.171 nan 8.310 nan 0.000 0.494 48 V N 1.581 121.572 119.914 0.128 0.000 3.473 48 V HA -0.318 3.802 4.120 -0.000 0.000 0.186 48 V C 0.259 176.392 176.094 0.066 0.000 0.493 48 V CA 1.278 63.614 62.300 0.059 0.000 1.050 48 V CB -3.075 28.670 31.823 -0.131 0.000 1.180 48 V HN 1.284 nan 8.190 nan 0.000 1.120 52 P HA -0.051 nan 4.420 nan 0.000 0.249 52 P C -0.375 176.872 177.300 -0.089 0.000 1.229 52 P CA 0.261 63.202 63.100 -0.266 0.000 0.788 52 P CB -0.135 31.511 31.700 -0.090 0.000 1.072 53 W N 1.414 122.788 121.300 0.124 0.000 2.218 53 W HA 0.544 5.204 4.660 -0.000 0.000 0.326 53 W C 0.079 176.679 176.519 0.136 0.000 1.276 53 W CA -0.777 56.649 57.345 0.136 0.000 1.210 53 W CB 0.066 29.591 29.460 0.108 0.000 1.143 53 W HN -0.277 nan 8.180 nan 0.000 0.563 54 R N 3.900 124.661 120.500 0.434 0.000 2.514 54 R HA 0.451 4.790 4.340 -0.000 0.000 0.296 54 R C -1.181 175.335 176.300 0.360 0.000 1.012 54 R CA -1.116 55.169 56.100 0.309 0.000 0.897 54 R CB 1.536 31.929 30.300 0.155 0.000 1.184 54 R HN 0.730 nan 8.270 nan 0.000 0.440 55 I N 2.069 122.799 120.570 0.267 0.000 2.330 55 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 55 I C 0.365 176.609 176.117 0.212 0.000 1.001 55 I CA -0.817 60.613 61.300 0.218 0.000 1.193 55 I CB 1.851 39.917 38.000 0.110 0.000 1.345 55 I HN 0.506 nan 8.210 nan 0.000 0.461 56 A N 7.022 129.990 122.820 0.247 0.000 2.279 56 A HA 0.507 4.827 4.320 -0.000 0.000 0.306 56 A C -0.116 177.493 177.584 0.042 0.000 1.300 56 A CA -0.373 51.749 52.037 0.141 0.000 0.925 56 A CB 0.248 19.270 19.000 0.038 0.000 1.152 56 A HN 0.512 nan 8.150 nan 0.000 0.544 57 V N 4.943 124.862 119.914 0.008 0.000 2.299 57 V HA 0.088 4.208 4.120 -0.000 0.000 0.255 57 V C 0.175 176.227 176.094 -0.070 0.000 1.100 57 V CA -0.323 61.949 62.300 -0.047 0.000 0.938 57 V CB 0.615 32.408 31.823 -0.051 0.000 1.139 57 V HN 0.564 nan 8.190 nan 0.000 0.490 58 V N 6.835 126.691 119.914 -0.098 0.000 2.387 58 V HA 0.128 4.248 4.120 -0.000 0.000 0.260 58 V C 1.049 177.061 176.094 -0.137 0.000 1.054 58 V CA 0.229 62.462 62.300 -0.112 0.000 0.967 58 V CB 0.653 32.397 31.823 -0.131 0.000 1.036 58 V HN 1.047 nan 8.190 nan 0.000 0.481 59 Q N 3.429 123.162 119.800 -0.112 0.000 2.342 59 Q HA 0.169 4.509 4.340 -0.000 0.000 0.261 59 Q C 0.936 176.877 176.000 -0.098 0.000 0.841 59 Q CA 0.123 55.855 55.803 -0.118 0.000 0.969 59 Q CB 0.377 29.047 28.738 -0.112 0.000 1.136 59 Q HN 0.652 nan 8.270 nan 0.000 0.528 60 S N 0.852 116.505 115.700 -0.078 0.000 2.576 60 S HA 0.061 4.531 4.470 -0.000 0.000 0.276 60 S C 0.230 174.793 174.600 -0.062 0.000 1.339 60 S CA -0.161 58.001 58.200 -0.063 0.000 1.039 60 S CB 0.930 64.101 63.200 -0.049 0.000 0.902 60 S HN 0.111 nan 8.310 nan 0.000 0.516 61 D N 0.967 121.336 120.400 -0.052 0.000 2.123 61 D HA -0.078 4.562 4.640 -0.000 0.000 0.196 61 D C 1.051 177.327 176.300 -0.039 0.000 0.992 61 D CA 1.194 55.166 54.000 -0.046 0.000 0.833 61 D CB -0.413 40.366 40.800 -0.036 0.000 0.954 61 D HN 0.856 nan 8.370 nan 0.000 0.455 65 E N 2.619 122.803 120.200 -0.028 0.000 2.077 65 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 65 E C 1.417 178.020 176.600 0.005 0.000 0.989 65 E CA 1.751 58.145 56.400 -0.011 0.000 0.800 65 E CB 0.179 29.872 29.700 -0.012 0.000 0.746 65 E HN 0.176 nan 8.360 nan 0.000 0.452 66 K N -0.385 120.018 120.400 0.006 0.000 2.097 66 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 66 K C 1.889 178.516 176.600 0.045 0.000 1.049 66 K CA 1.447 57.745 56.287 0.019 0.000 0.933 66 K CB -0.053 32.454 32.500 0.011 0.000 0.717 66 K HN 0.265 nan 8.250 nan 0.000 0.442 67 V N -1.419 118.534 119.914 0.066 0.000 3.649 67 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 67 V C 1.790 178.013 176.094 0.216 0.000 1.281 67 V CA 0.421 62.815 62.300 0.156 0.000 1.143 67 V CB -0.123 31.838 31.823 0.230 0.000 0.892 67 V HN 0.126 nan 8.190 nan 0.000 0.441 68 K N 1.454 121.921 120.400 0.111 0.000 2.009 68 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 68 K C 2.303 178.974 176.600 0.119 0.000 1.049 68 K CA 2.500 58.847 56.287 0.100 0.000 0.929 68 K CB -0.329 32.192 32.500 0.035 0.000 0.714 68 K HN 0.649 nan 8.250 nan 0.000 0.440 69 E N 0.511 120.751 120.200 0.068 0.000 2.153 69 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 69 E C 1.801 178.416 176.600 0.025 0.000 0.988 69 E CA 1.763 58.178 56.400 0.025 0.000 0.811 69 E CB -0.819 28.883 29.700 0.003 0.000 0.746 69 E HN 0.482 nan 8.360 nan 0.000 0.466 70 S N -0.527 115.208 115.700 0.058 0.000 2.469 70 S HA 0.051 4.521 4.470 -0.000 0.000 0.238 70 S C 1.289 175.815 174.600 -0.123 0.000 0.998 70 S CA 0.758 58.948 58.200 -0.016 0.000 0.957 70 S CB -0.287 62.911 63.200 -0.004 0.000 0.764 70 S HN 0.557 nan 8.310 nan 0.000 0.514 71 F N 1.368 121.339 119.950 0.036 0.000 2.727 71 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 71 F C 1.923 177.734 175.800 0.018 0.000 1.097 71 F CA 0.064 58.095 58.000 0.052 0.000 1.330 71 F CB -0.517 38.488 39.000 0.008 0.000 1.084 71 F HN 0.290 nan 8.300 nan 0.000 0.578 72 G N 1.163 109.982 108.800 0.032 0.000 2.660 72 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.321 72 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.321 72 G C 0.799 175.589 174.900 -0.184 0.000 1.246 72 G CA 0.780 45.777 45.100 -0.172 0.000 1.000 72 G HN 0.224 nan 8.290 nan 0.000 0.550 73 F N 2.310 122.315 119.950 0.091 0.000 2.811 73 F HA 0.246 4.773 4.527 -0.000 0.000 0.301 73 F C 2.052 177.914 175.800 0.104 0.000 1.151 73 F CA 0.679 58.728 58.000 0.081 0.000 1.412 73 F CB 0.137 39.173 39.000 0.059 0.000 1.113 73 F HN 0.131 nan 8.300 nan 0.000 0.579 74 N N -0.100 118.760 118.700 0.267 0.000 2.389 74 N HA -0.018 4.722 4.740 -0.000 0.000 0.237 74 N C 1.665 177.282 175.510 0.178 0.000 1.148 74 N CA 0.512 53.711 53.050 0.247 0.000 0.854 74 N CB 0.049 38.733 38.487 0.328 0.000 1.115 74 N HN 0.241 nan 8.380 nan 0.000 0.492 75 S N 0.078 115.861 115.700 0.138 0.000 2.406 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 75 S C 1.959 176.591 174.600 0.053 0.000 1.020 75 S CA 0.423 58.671 58.200 0.080 0.000 0.965 75 S CB 0.052 63.288 63.200 0.059 0.000 0.798 75 S HN 0.258 nan 8.310 nan 0.000 0.488 76 R N 0.940 121.486 120.500 0.076 0.000 2.092 76 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 76 R C 2.526 178.880 176.300 0.090 0.000 1.119 76 R CA 1.490 57.632 56.100 0.069 0.000 0.970 76 R CB -0.258 30.083 30.300 0.069 0.000 0.864 76 R HN 0.446 nan 8.270 nan 0.000 0.440 77 Q N 0.217 120.083 119.800 0.110 0.000 2.050 77 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 77 Q C 1.944 177.952 176.000 0.014 0.000 0.980 77 Q CA 1.446 57.354 55.803 0.174 0.000 0.840 77 Q CB -0.293 28.552 28.738 0.179 0.000 0.898 77 Q HN 0.222 nan 8.270 nan 0.000 0.424 78 L N 0.091 121.248 121.223 -0.109 0.000 1.989 78 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 78 L C 1.979 178.754 176.870 -0.158 0.000 1.071 78 L CA 2.121 56.803 54.840 -0.263 0.000 0.749 78 L CB -1.019 40.832 42.059 -0.346 0.000 0.890 78 L HN 0.208 nan 8.230 nan 0.000 0.431 79 T N -1.182 113.329 114.554 -0.070 0.000 2.684 79 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 79 T C 1.697 176.386 174.700 -0.018 0.000 1.036 79 T CA 2.201 64.278 62.100 -0.038 0.000 1.148 79 T CB -0.614 68.253 68.868 -0.002 0.000 0.863 79 T HN 0.702 nan 8.240 nan 0.000 0.436 80 T N 0.601 115.178 114.554 0.039 0.000 3.054 80 T HA 0.087 4.437 4.350 -0.000 0.000 0.259 80 T C 1.267 176.008 174.700 0.067 0.000 1.092 80 T CA 0.367 62.525 62.100 0.096 0.000 1.121 80 T CB -0.433 68.540 68.868 0.175 0.000 0.912 80 T HN 0.423 nan 8.240 nan 0.000 0.489 81 S N 1.331 116.983 115.700 -0.081 0.000 2.568 81 S HA 0.200 4.670 4.470 -0.000 0.000 0.282 81 S C 1.267 175.694 174.600 -0.288 0.000 1.338 81 S CA -0.268 57.673 58.200 -0.432 0.000 1.045 81 S CB 1.024 63.874 63.200 -0.584 0.000 0.873 81 S HN 0.253 nan 8.310 nan 0.000 0.516 82 S N 1.972 117.478 115.700 -0.323 0.000 2.383 82 S HA 0.263 4.733 4.470 -0.000 0.000 0.227 82 S C 0.921 175.377 174.600 -0.240 0.000 1.026 82 S CA 0.929 59.002 58.200 -0.213 0.000 0.981 82 S CB -0.545 62.544 63.200 -0.184 0.000 0.818 82 S HN 1.151 nan 8.310 nan 0.000 0.472 86 I N 3.917 124.452 120.570 -0.059 0.000 2.382 86 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 86 I C -0.407 175.707 176.117 -0.005 0.000 1.002 86 I CA -0.428 60.808 61.300 -0.108 0.000 1.135 86 I CB 1.968 39.906 38.000 -0.104 0.000 1.288 86 I HN 0.395 nan 8.210 nan 0.000 0.448 87 I N 6.264 126.796 120.570 -0.064 0.000 2.321 87 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 87 I C -0.608 175.508 176.117 -0.002 0.000 0.998 87 I CA -0.244 61.105 61.300 0.080 0.000 1.227 87 I CB 0.817 38.868 38.000 0.084 0.000 1.368 87 I HN 0.329 nan 8.210 nan 0.000 0.466 88 F N 3.156 123.238 119.950 0.221 0.000 2.507 88 F HA 0.692 5.219 4.527 -0.000 0.000 0.327 88 F C 0.847 176.805 175.800 0.263 0.000 1.068 88 F CA -0.667 57.485 58.000 0.254 0.000 0.965 88 F CB 1.828 41.016 39.000 0.313 0.000 1.192 88 F HN 0.352 nan 8.300 nan 0.000 0.476 89 G N 0.504 109.560 108.800 0.426 0.000 2.372 89 G HA2 0.373 4.333 3.960 -0.000 0.000 0.323 89 G HA3 0.373 4.333 3.960 -0.000 0.000 0.323 89 G C -1.750 173.326 174.900 0.293 0.000 1.152 89 G CA -0.436 44.844 45.100 0.300 0.000 0.906 89 G HN 0.506 nan 8.290 nan 0.000 0.460 90 D N 2.411 122.938 120.400 0.212 0.000 2.339 90 D HA 0.135 4.775 4.640 -0.000 0.000 0.241 90 D C 1.460 177.695 176.300 -0.108 0.000 1.183 90 D CA -0.465 53.564 54.000 0.048 0.000 0.859 90 D CB 1.123 41.987 40.800 0.107 0.000 1.067 90 D HN 0.165 nan 8.370 nan 0.000 0.484 91 L N 2.563 123.678 121.223 -0.181 0.000 2.465 91 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 91 L C 1.231 177.970 176.870 -0.218 0.000 1.145 91 L CA 0.721 55.468 54.840 -0.155 0.000 0.834 91 L CB -0.115 41.870 42.059 -0.123 0.000 0.944 91 L HN 0.419 nan 8.230 nan 0.000 0.451 92 Q N -0.047 119.522 119.800 -0.385 0.000 2.302 92 Q HA 0.053 4.393 4.340 -0.000 0.000 0.332 92 Q C 0.916 176.427 176.000 -0.815 0.000 0.913 92 Q CA -0.241 55.114 55.803 -0.747 0.000 1.098 92 Q CB 0.203 28.597 28.738 -0.574 0.000 1.236 92 Q HN 0.474 nan 8.270 nan 0.000 0.436 93 N N -0.190 118.240 118.700 -0.449 0.000 2.348 93 N HA -0.271 4.469 4.740 -0.000 0.000 0.185 93 N C 1.314 176.714 175.510 -0.183 0.000 1.019 93 N CA 1.375 54.290 53.050 -0.225 0.000 0.880 93 N CB -0.526 37.924 38.487 -0.061 0.000 0.965 93 N HN 0.482 nan 8.380 nan 0.000 0.437 94 Y N -0.678 119.653 120.300 0.051 0.000 2.574 94 Y HA 0.229 4.779 4.550 -0.000 0.000 0.294 94 Y C 1.471 177.351 175.900 -0.032 0.000 1.142 94 Y CA 0.166 58.275 58.100 0.015 0.000 1.314 94 Y CB -0.482 38.008 38.460 0.049 0.000 0.991 94 Y HN -0.025 nan 8.280 nan 0.000 0.555 95 E N 1.591 121.647 120.200 -0.240 0.000 2.333 95 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 95 E C 1.174 177.751 176.600 -0.040 0.000 1.007 95 E CA 0.941 57.288 56.400 -0.087 0.000 0.845 95 E CB -0.114 29.487 29.700 -0.166 0.000 0.766 95 E HN 0.662 nan 8.360 nan 0.000 0.507 96 K N -0.003 120.369 120.400 -0.045 0.000 2.404 96 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 96 K C 1.787 178.399 176.600 0.020 0.000 1.023 96 K CA 0.304 56.582 56.287 -0.015 0.000 1.094 96 K CB 0.488 32.972 32.500 -0.028 0.000 0.841 96 K HN -0.028 nan 8.250 nan 0.000 0.523 97 A N 1.990 124.818 122.820 0.014 0.000 1.883 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 97 A C 1.923 179.523 177.584 0.026 0.000 1.186 97 A CA 1.420 53.452 52.037 -0.008 0.000 0.624 97 A CB -0.147 18.760 19.000 -0.155 0.000 0.822 97 A HN 0.168 nan 8.150 nan 0.000 0.444 98 E N -0.515 119.683 120.200 -0.004 0.000 2.077 98 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 98 E C 2.169 178.799 176.600 0.050 0.000 0.989 98 E CA 1.432 57.838 56.400 0.010 0.000 0.800 98 E CB -0.394 29.303 29.700 -0.006 0.000 0.746 98 E HN 0.852 nan 8.360 nan 0.000 0.452 99 Q N 0.416 120.242 119.800 0.042 0.000 2.020 99 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 99 Q C 2.371 178.403 176.000 0.054 0.000 0.982 99 Q CA 1.170 56.996 55.803 0.038 0.000 0.838 99 Q CB -0.078 28.672 28.738 0.021 0.000 0.899 99 Q HN 0.237 nan 8.270 nan 0.000 0.423 100 I N -0.223 120.397 120.570 0.084 0.000 2.142 100 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 100 I C 1.941 178.079 176.117 0.034 0.000 1.078 100 I CA 1.269 62.605 61.300 0.060 0.000 1.343 100 I CB -0.317 37.737 38.000 0.091 0.000 1.046 100 I HN 0.267 nan 8.210 nan 0.000 0.405 101 Y N 0.863 121.134 120.300 -0.048 0.000 2.314 101 Y HA -0.068 4.482 4.550 -0.000 0.000 0.293 101 Y C 2.575 178.455 175.900 -0.033 0.000 1.129 101 Y CA 1.112 59.183 58.100 -0.049 0.000 1.201 101 Y CB -1.202 37.214 38.460 -0.073 0.000 0.999 101 Y HN 0.106 nan 8.280 nan 0.000 0.541 102 G N -0.105 108.765 108.800 0.116 0.000 2.440 102 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 102 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 102 G C 1.280 176.196 174.900 0.026 0.000 1.154 102 G CA 1.382 46.515 45.100 0.055 0.000 0.767 102 G HN 0.270 nan 8.290 nan 0.000 0.552 103 D N 0.908 121.316 120.400 0.014 0.000 2.144 103 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 103 D C 2.774 179.062 176.300 -0.021 0.000 0.984 103 D CA 1.155 55.153 54.000 -0.004 0.000 0.834 103 D CB -0.421 40.374 40.800 -0.008 0.000 0.955 103 D HN 0.317 nan 8.370 nan 0.000 0.465 104 A N 0.362 123.154 122.820 -0.047 0.000 1.933 104 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 104 A C 2.469 180.037 177.584 -0.026 0.000 1.175 104 A CA 1.129 53.128 52.037 -0.063 0.000 0.628 104 A CB -0.597 18.321 19.000 -0.137 0.000 0.814 104 A HN 0.155 nan 8.150 nan 0.000 0.444 105 V N 0.022 119.934 119.914 -0.004 0.000 2.307 105 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 105 V C 2.355 178.452 176.094 0.004 0.000 1.045 105 V CA 2.218 64.522 62.300 0.007 0.000 1.024 105 V CB -0.947 30.887 31.823 0.020 0.000 0.651 105 V HN 0.638 nan 8.190 nan 0.000 0.449 106 E N 0.050 120.252 120.200 0.004 0.000 2.085 106 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 106 E C 2.039 178.639 176.600 0.001 0.000 0.994 106 E CA 1.393 57.795 56.400 0.003 0.000 0.801 106 E CB -0.161 29.542 29.700 0.004 0.000 0.743 106 E HN 0.662 nan 8.360 nan 0.000 0.453 107 Q N -0.009 119.789 119.800 -0.004 0.000 2.322 107 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 107 Q C -0.321 175.677 176.000 -0.005 0.000 0.923 107 Q CA -0.042 55.758 55.803 -0.005 0.000 0.949 107 Q CB 0.438 29.171 28.738 -0.009 0.000 1.039 107 Q HN 0.216 nan 8.270 nan 0.000 0.496 108 Q N -0.169 119.630 119.800 -0.003 0.000 2.481 108 Q HA -0.214 4.126 4.340 -0.000 0.000 0.272 108 Q C -0.552 175.446 176.000 -0.003 0.000 1.157 108 Q CA 0.390 56.193 55.803 -0.001 0.000 0.935 108 Q CB -1.817 26.921 28.738 0.001 0.000 1.338 108 Q HN 0.443 nan 8.270 nan 0.000 0.494 112 E N 0.802 121.017 120.200 0.024 0.000 2.118 112 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 112 E C 1.149 177.764 176.600 0.025 0.000 0.992 112 E CA 2.378 58.792 56.400 0.025 0.000 0.804 112 E CB -0.533 29.177 29.700 0.017 0.000 0.741 112 E HN 0.733 nan 8.360 nan 0.000 0.458 113 D N -0.199 120.215 120.400 0.023 0.000 2.104 113 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 113 D C 1.670 177.990 176.300 0.032 0.000 0.994 113 D CA 1.288 55.303 54.000 0.024 0.000 0.830 113 D CB -0.070 40.743 40.800 0.023 0.000 0.959 113 D HN 0.219 nan 8.370 nan 0.000 0.452 114 I N 0.722 121.316 120.570 0.041 0.000 2.353 114 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 114 I C 2.209 178.364 176.117 0.064 0.000 1.119 114 I CA 0.961 62.295 61.300 0.056 0.000 1.417 114 I CB -0.825 37.210 38.000 0.059 0.000 1.078 114 I HN 0.074 nan 8.210 nan 0.000 0.421 115 K N 1.639 122.078 120.400 0.066 0.000 2.044 115 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 115 K C 2.161 178.764 176.600 0.005 0.000 1.049 115 K CA 1.955 58.294 56.287 0.086 0.000 0.927 115 K CB -0.045 32.514 32.500 0.098 0.000 0.713 115 K HN 0.211 nan 8.250 nan 0.000 0.443 116 A N 1.103 123.922 122.820 -0.002 0.000 1.902 116 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 116 A C 2.107 179.673 177.584 -0.031 0.000 1.181 116 A CA 1.401 53.421 52.037 -0.028 0.000 0.623 116 A CB -0.464 18.531 19.000 -0.009 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.443 117 Q N -0.266 119.541 119.800 0.012 0.000 2.079 117 Q HA -0.063 4.277 4.340 -0.000 0.000 0.200 117 Q C 2.201 178.232 176.000 0.051 0.000 0.974 117 Q CA 1.193 57.031 55.803 0.058 0.000 0.840 117 Q CB -0.504 28.290 28.738 0.093 0.000 0.898 117 Q HN 0.726 nan 8.270 nan 0.000 0.430 118 L N 0.032 121.240 121.223 -0.025 0.000 2.027 118 L HA -0.163 4.176 4.340 -0.000 0.000 0.206 118 L C 2.415 178.899 176.870 -0.643 0.000 1.074 118 L CA 0.908 55.606 54.840 -0.237 0.000 0.745 118 L CB -0.488 41.525 42.059 -0.077 0.000 0.898 118 L HN 0.169 nan 8.230 nan 0.000 0.433 119 L N -0.527 120.416 121.223 -0.466 0.000 2.141 119 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 119 L C 2.072 178.736 176.870 -0.344 0.000 1.094 119 L CA 1.085 55.618 54.840 -0.511 0.000 0.763 119 L CB -0.553 41.262 42.059 -0.406 0.000 0.908 119 L HN 0.306 nan 8.230 nan 0.000 0.437 120 D N -0.038 120.244 120.400 -0.196 0.000 2.182 120 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 120 D C 2.027 178.336 176.300 0.014 0.000 0.986 120 D CA 1.422 55.383 54.000 -0.064 0.000 0.847 120 D CB 0.046 40.852 40.800 0.011 0.000 0.942 120 D HN 0.509 nan 8.370 nan 0.000 0.467 121 W N -0.301 120.970 121.300 -0.049 0.000 2.640 121 W HA 0.184 4.844 4.660 -0.000 0.000 0.271 121 W C 1.641 178.156 176.519 -0.006 0.000 1.218 121 W CA -0.154 57.174 57.345 -0.028 0.000 1.382 121 W CB -0.814 28.624 29.460 -0.037 0.000 1.067 121 W HN -0.091 nan 8.180 nan 0.000 0.590 122 I N 1.806 121.906 120.570 -0.784 0.000 2.163 122 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 122 I C 2.787 178.749 176.117 -0.260 0.000 1.085 122 I CA 1.657 62.526 61.300 -0.719 0.000 1.347 122 I CB -0.600 36.760 38.000 -1.067 0.000 1.044 122 I HN -0.108 nan 8.210 nan 0.000 0.408 123 L N 0.295 121.356 121.223 -0.271 0.000 2.005 123 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 123 L C -0.247 176.549 176.870 -0.124 0.000 1.072 123 L CA 1.554 56.274 54.840 -0.200 0.000 0.744 123 L CB -1.938 40.001 42.059 -0.200 0.000 0.895 123 L HN 0.172 nan 8.230 nan 0.000 0.433 124 P HA -0.230 nan 4.420 nan 0.000 0.218 124 P C 1.227 178.578 177.300 0.085 0.000 1.148 124 P CA 1.354 64.457 63.100 0.005 0.000 0.822 124 P CB -0.077 31.656 31.700 0.055 0.000 0.784 125 Y N -1.048 119.289 120.300 0.062 0.000 2.133 125 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 125 Y C 2.185 178.184 175.900 0.165 0.000 1.134 125 Y CA 1.488 59.677 58.100 0.148 0.000 1.133 125 Y CB -1.161 37.467 38.460 0.280 0.000 0.987 125 Y HN -0.147 nan 8.280 nan 0.000 0.502 126 Y N 1.056 121.163 120.300 -0.322 0.000 2.242 126 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 126 Y C 2.329 177.982 175.900 -0.412 0.000 1.137 126 Y CA 1.575 59.438 58.100 -0.395 0.000 1.181 126 Y CB -0.479 37.874 38.460 -0.177 0.000 0.989 126 Y HN 0.145 nan 8.280 nan 0.000 0.527 127 K N -0.355 119.812 120.400 -0.388 0.000 2.362 127 K HA -0.077 4.243 4.320 -0.000 0.000 0.200 127 K C 1.014 177.466 176.600 -0.247 0.000 1.046 127 K CA 0.907 56.879 56.287 -0.525 0.000 0.952 127 K CB -0.017 32.178 32.500 -0.507 0.000 0.753 127 K HN 0.314 nan 8.250 nan 0.000 0.466 128 N N 0.470 119.066 118.700 -0.174 0.000 2.205 128 N HA 0.086 4.826 4.740 -0.000 0.000 0.201 128 N C -0.082 175.362 175.510 -0.110 0.000 1.128 128 N CA 0.026 53.014 53.050 -0.104 0.000 0.867 128 N CB 0.609 39.070 38.487 -0.042 0.000 0.996 128 N HN 0.073 nan 8.380 nan 0.000 0.503 129 L N 1.959 123.067 121.223 -0.191 0.000 2.485 129 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 129 L C 1.197 177.996 176.870 -0.119 0.000 1.207 129 L CA -0.144 54.581 54.840 -0.192 0.000 0.855 129 L CB 0.417 42.279 42.059 -0.329 0.000 1.114 129 L HN 0.112 nan 8.230 nan 0.000 0.485 130 S N 3.008 118.659 115.700 -0.082 0.000 2.576 130 S HA 0.025 4.495 4.470 -0.000 0.000 0.272 130 S C 1.138 175.700 174.600 -0.064 0.000 1.352 130 S CA -0.328 57.838 58.200 -0.057 0.000 1.021 130 S CB 0.834 64.012 63.200 -0.036 0.000 0.887 130 S HN 0.742 nan 8.310 nan 0.000 0.542 131 R N 0.796 121.268 120.500 -0.046 0.000 2.091 131 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 131 R C 2.318 178.593 176.300 -0.042 0.000 1.136 131 R CA 2.052 58.126 56.100 -0.043 0.000 0.959 131 R CB -0.500 29.782 30.300 -0.030 0.000 0.856 131 R HN 0.949 nan 8.270 nan 0.000 0.437 132 E N -0.376 119.804 120.200 -0.033 0.000 2.051 132 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 132 E C 0.795 177.375 176.600 -0.033 0.000 0.991 132 E CA 0.882 57.267 56.400 -0.026 0.000 0.799 132 E CB -0.292 29.398 29.700 -0.017 0.000 0.748 132 E HN 0.454 nan 8.360 nan 0.000 0.449 136 D N 1.295 121.691 120.400 -0.007 0.000 2.117 136 D HA 0.054 4.694 4.640 -0.000 0.000 0.197 136 D C 1.898 178.213 176.300 0.026 0.000 0.987 136 D CA 1.946 55.953 54.000 0.012 0.000 0.829 136 D CB -0.148 40.659 40.800 0.012 0.000 0.961 136 D HN 0.552 nan 8.370 nan 0.000 0.460 137 I N 0.804 121.374 120.570 -0.000 0.000 2.179 137 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 137 I C 2.550 178.700 176.117 0.055 0.000 1.088 137 I CA 0.953 62.265 61.300 0.020 0.000 1.357 137 I CB -0.258 37.703 38.000 -0.065 0.000 1.051 137 I HN -0.019 nan 8.210 nan 0.000 0.409 138 V N -1.206 118.729 119.914 0.036 0.000 2.548 138 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 138 V C 2.101 178.269 176.094 0.124 0.000 1.055 138 V CA 1.614 63.963 62.300 0.081 0.000 1.065 138 V CB -0.876 30.986 31.823 0.066 0.000 0.681 138 V HN 0.335 nan 8.190 nan 0.000 0.462 139 N N 1.215 119.971 118.700 0.093 0.000 2.084 139 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 139 N C 1.780 177.357 175.510 0.112 0.000 1.030 139 N CA 2.329 55.435 53.050 0.095 0.000 0.849 139 N CB -0.456 38.068 38.487 0.061 0.000 1.012 139 N HN 0.573 nan 8.380 nan 0.000 0.423 140 I N 1.129 121.764 120.570 0.108 0.000 2.142 140 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 140 I C 1.636 177.856 176.117 0.172 0.000 1.078 140 I CA 1.163 62.535 61.300 0.120 0.000 1.343 140 I CB -0.232 37.832 38.000 0.107 0.000 1.046 140 I HN 0.003 nan 8.210 nan 0.000 0.405 141 D N 0.576 121.104 120.400 0.212 0.000 2.097 141 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 141 D C 2.405 178.990 176.300 0.474 0.000 0.989 141 D CA 1.450 55.651 54.000 0.336 0.000 0.827 141 D CB -0.223 40.744 40.800 0.278 0.000 0.966 141 D HN 0.182 nan 8.370 nan 0.000 0.456 142 S N 0.228 116.173 115.700 0.410 0.000 2.399 142 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 142 S C 2.178 176.885 174.600 0.179 0.000 1.022 142 S CA 0.758 59.191 58.200 0.388 0.000 0.983 142 S CB -0.067 63.321 63.200 0.312 0.000 0.803 142 S HN 0.156 nan 8.310 nan 0.000 0.480 143 S N 1.392 117.181 115.700 0.147 0.000 2.383 143 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 143 S C 0.979 175.617 174.600 0.062 0.000 1.026 143 S CA 0.485 58.737 58.200 0.087 0.000 0.981 143 S CB -0.376 62.874 63.200 0.084 0.000 0.818 143 S HN 0.344 nan 8.310 nan 0.000 0.472 152 T N 0.897 115.481 114.554 0.051 0.000 2.746 152 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 152 T C 1.816 176.600 174.700 0.141 0.000 1.039 152 T CA 1.673 63.835 62.100 0.104 0.000 1.142 152 T CB -0.185 68.721 68.868 0.064 0.000 0.866 152 T HN 0.404 nan 8.240 nan 0.000 0.444 153 A N 1.747 124.612 122.820 0.074 0.000 1.883 153 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 153 A C 2.210 179.903 177.584 0.182 0.000 1.186 153 A CA 2.147 54.263 52.037 0.132 0.000 0.624 153 A CB -0.559 18.495 19.000 0.090 0.000 0.822 153 A HN 0.396 nan 8.150 nan 0.000 0.444 154 K N 0.032 120.494 120.400 0.105 0.000 2.097 154 K HA 0.022 4.342 4.320 -0.000 0.000 0.206 154 K C 1.922 178.541 176.600 0.033 0.000 1.049 154 K CA 1.492 57.813 56.287 0.057 0.000 0.933 154 K CB -0.492 32.017 32.500 0.015 0.000 0.717 154 K HN 0.345 nan 8.250 nan 0.000 0.442 155 A N -0.177 122.683 122.820 0.066 0.000 2.019 155 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 155 A C 1.618 179.197 177.584 -0.008 0.000 1.164 155 A CA 1.437 53.493 52.037 0.033 0.000 0.644 155 A CB -0.725 18.315 19.000 0.066 0.000 0.805 155 A HN 0.485 nan 8.150 nan 0.000 0.449 156 H N -1.584 117.446 119.070 -0.068 0.000 2.547 156 H HA 0.175 4.731 4.556 -0.000 0.000 0.266 156 H C 1.635 176.714 175.328 -0.414 0.000 0.988 156 H CA 0.593 56.544 56.048 -0.161 0.000 1.147 156 H CB 0.259 29.998 29.762 -0.038 0.000 1.365 156 H HN 0.658 nan 8.280 nan 0.000 0.589 157 G N 0.166 108.832 108.800 -0.223 0.000 2.179 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 157 G C -0.421 174.285 174.900 -0.324 0.000 0.990 157 G CA -0.264 44.655 45.100 -0.303 0.000 0.646 157 G HN 0.241 nan 8.290 nan 0.000 0.517 158 Y N 1.024 121.343 120.300 0.031 0.000 2.392 158 Y HA 0.694 5.244 4.550 -0.000 0.000 0.323 158 Y C 0.747 176.675 175.900 0.046 0.000 1.291 158 Y CA -1.191 56.923 58.100 0.024 0.000 1.345 158 Y CB 0.781 39.258 38.460 0.028 0.000 1.320 158 Y HN 0.048 nan 8.280 nan 0.000 0.518 159 D N -0.859 119.722 120.400 0.302 0.000 2.477 159 D HA 0.507 5.147 4.640 -0.000 0.000 0.234 159 D C -0.856 175.644 176.300 0.332 0.000 1.048 159 D CA -0.307 53.840 54.000 0.244 0.000 0.959 159 D CB 2.492 43.393 40.800 0.169 0.000 1.408 159 D HN 0.614 nan 8.370 nan 0.000 0.496 160 T N -1.969 112.734 114.554 0.249 0.000 2.865 160 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 160 T C -0.807 174.032 174.700 0.232 0.000 1.119 160 T CA -0.998 61.239 62.100 0.227 0.000 1.007 160 T CB 2.063 70.987 68.868 0.093 0.000 1.225 160 T HN 0.386 nan 8.240 nan 0.000 0.515 161 N N 1.606 120.434 118.700 0.214 0.000 2.558 161 N HA 0.337 5.077 4.740 -0.000 0.000 0.285 161 N C -3.096 172.480 175.510 0.109 0.000 1.112 161 N CA -1.692 51.453 53.050 0.159 0.000 0.857 161 N CB 2.200 40.811 38.487 0.207 0.000 1.376 161 N HN 0.407 nan 8.380 nan 0.000 0.526 162 P HA 0.296 nan 4.420 nan 0.000 0.275 162 P C -0.773 176.592 177.300 0.110 0.000 1.227 162 P CA -0.052 63.096 63.100 0.080 0.000 0.781 162 P CB 1.482 33.222 31.700 0.066 0.000 0.906 163 I N 1.609 122.262 120.570 0.139 0.000 2.534 163 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 163 I C 1.026 177.328 176.117 0.307 0.000 1.077 163 I CA -0.372 61.052 61.300 0.208 0.000 1.051 163 I CB 2.401 40.544 38.000 0.239 0.000 1.234 163 I HN 0.431 nan 8.210 nan 0.000 0.425 164 G N 3.387 112.340 108.800 0.256 0.000 2.944 164 G HA2 0.090 4.050 3.960 -0.000 0.000 0.220 164 G HA3 0.090 4.050 3.960 -0.000 0.000 0.220 164 G C 0.888 175.840 174.900 0.087 0.000 1.100 164 G CA 0.088 45.299 45.100 0.185 0.000 0.780 164 G HN 0.706 nan 8.290 nan 0.000 0.539 165 G N 1.298 110.205 108.800 0.177 0.000 3.316 165 G HA2 0.448 4.408 3.960 -0.000 0.000 0.255 165 G HA3 0.448 4.408 3.960 -0.000 0.000 0.255 165 G C -0.286 174.686 174.900 0.120 0.000 0.880 165 G CA -0.375 44.791 45.100 0.110 0.000 1.956 165 G HN 0.338 nan 8.290 nan 0.000 0.634 166 F N -1.650 118.168 119.950 -0.220 0.000 2.640 166 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 166 F C -0.639 174.978 175.800 -0.304 0.000 1.077 166 F CA -2.699 55.032 58.000 -0.448 0.000 0.965 166 F CB 1.276 39.639 39.000 -1.062 0.000 1.351 166 F HN -0.046 nan 8.300 nan 0.000 0.487 167 D N 1.708 121.969 120.400 -0.233 0.000 2.441 167 D HA 0.120 4.760 4.640 -0.000 0.000 0.243 167 D C 0.615 176.782 176.300 -0.222 0.000 1.257 167 D CA 0.301 54.182 54.000 -0.199 0.000 1.027 167 D CB 0.533 41.276 40.800 -0.096 0.000 1.084 167 D HN 0.661 nan 8.370 nan 0.000 0.514 168 K N 1.679 121.844 120.400 -0.391 0.000 2.211 168 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 168 K C 1.494 178.030 176.600 -0.106 0.000 1.050 168 K CA 0.584 56.677 56.287 -0.323 0.000 0.945 168 K CB 0.413 32.657 32.500 -0.427 0.000 0.732 168 K HN 0.332 nan 8.250 nan 0.000 0.451 169 E N 0.722 120.868 120.200 -0.090 0.000 2.153 169 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 169 E C 1.119 177.726 176.600 0.010 0.000 0.988 169 E CA 1.012 57.393 56.400 -0.031 0.000 0.811 169 E CB 0.009 29.687 29.700 -0.036 0.000 0.746 169 E HN 0.350 nan 8.360 nan 0.000 0.466 170 N N -0.223 118.485 118.700 0.013 0.000 2.181 170 N HA 0.021 4.761 4.740 -0.000 0.000 0.207 170 N C 1.629 177.187 175.510 0.079 0.000 1.182 170 N CA -0.088 52.986 53.050 0.039 0.000 0.893 170 N CB 0.489 38.987 38.487 0.019 0.000 1.032 170 N HN 0.065 nan 8.380 nan 0.000 0.513 171 I N 2.190 122.828 120.570 0.114 0.000 2.226 171 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 171 I C 2.149 178.404 176.117 0.230 0.000 1.100 171 I CA 0.893 62.304 61.300 0.185 0.000 1.374 171 I CB -0.314 37.849 38.000 0.271 0.000 1.057 171 I HN 0.061 nan 8.210 nan 0.000 0.413 172 A N 0.045 123.044 122.820 0.298 0.000 1.883 172 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 172 A C 2.057 179.689 177.584 0.080 0.000 1.186 172 A CA 2.229 54.383 52.037 0.195 0.000 0.624 172 A CB -1.026 18.131 19.000 0.262 0.000 0.822 172 A HN 0.499 nan 8.150 nan 0.000 0.444 173 D N -0.075 120.380 120.400 0.092 0.000 2.123 173 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 173 D C 1.875 178.200 176.300 0.041 0.000 0.992 173 D CA 1.311 55.348 54.000 0.062 0.000 0.833 173 D CB -0.352 40.481 40.800 0.054 0.000 0.954 173 D HN 0.552 nan 8.370 nan 0.000 0.455 174 I N 1.249 121.845 120.570 0.044 0.000 2.252 174 I HA -0.195 3.974 4.170 -0.000 0.000 0.245 174 I C 2.455 178.576 176.117 0.006 0.000 1.102 174 I CA 0.853 62.172 61.300 0.032 0.000 1.385 174 I CB -0.199 37.832 38.000 0.050 0.000 1.064 174 I HN 0.036 nan 8.210 nan 0.000 0.414 175 I N -1.877 118.675 120.570 -0.031 0.000 3.419 175 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 175 I C 1.222 177.286 176.117 -0.088 0.000 1.268 175 I CA 0.688 61.924 61.300 -0.107 0.000 1.414 175 I CB -0.006 37.852 38.000 -0.236 0.000 1.074 175 I HN 0.270 nan 8.210 nan 0.000 0.457 176 G N 0.995 109.785 108.800 -0.017 0.000 2.207 176 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 176 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 176 G C -0.557 174.482 174.900 0.232 0.000 1.053 176 G CA -0.401 44.746 45.100 0.079 0.000 0.764 176 G HN 0.326 nan 8.290 nan 0.000 0.495 177 Y N 0.196 120.405 120.300 -0.151 0.000 2.420 177 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 177 Y C 0.427 176.310 175.900 -0.029 0.000 1.094 177 Y CA -2.409 55.563 58.100 -0.213 0.000 1.126 177 Y CB 1.361 39.486 38.460 -0.557 0.000 1.217 177 Y HN 0.183 nan 8.280 nan 0.000 0.462 178 D N 1.036 121.582 120.400 0.242 0.000 2.389 178 D HA -0.030 4.610 4.640 -0.000 0.000 0.263 178 D C 0.981 177.404 176.300 0.206 0.000 1.255 178 D CA 0.405 54.522 54.000 0.195 0.000 0.914 178 D CB 0.819 41.717 40.800 0.164 0.000 1.116 178 D HN 0.609 nan 8.370 nan 0.000 0.502 179 S N 2.582 118.366 115.700 0.140 0.000 2.481 179 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 179 S C 1.161 175.815 174.600 0.090 0.000 0.996 179 S CA 0.368 58.653 58.200 0.141 0.000 0.942 179 S CB 0.211 63.479 63.200 0.113 0.000 0.768 179 S HN 0.409 nan 8.310 nan 0.000 0.520 180 D N 1.640 122.065 120.400 0.041 0.000 2.183 180 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 180 D C 2.055 178.319 176.300 -0.059 0.000 0.969 180 D CA 0.841 54.839 54.000 -0.004 0.000 0.842 180 D CB -0.165 40.624 40.800 -0.018 0.000 0.957 180 D HN 0.500 nan 8.370 nan 0.000 0.484 181 R N -1.008 119.411 120.500 -0.136 0.000 2.156 181 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 181 R C -0.114 175.899 176.300 -0.479 0.000 1.040 181 R CA 0.288 56.153 56.100 -0.391 0.000 1.013 181 R CB 0.310 30.209 30.300 -0.669 0.000 0.931 181 R HN 0.019 nan 8.270 nan 0.000 0.465 182 Y N 1.142 121.475 120.300 0.056 0.000 2.334 182 Y HA 0.286 4.836 4.550 -0.000 0.000 0.336 182 Y C -0.388 175.698 175.900 0.310 0.000 0.960 182 Y CA -1.279 56.910 58.100 0.148 0.000 1.164 182 Y CB 1.868 40.359 38.460 0.051 0.000 1.155 182 Y HN -0.169 nan 8.280 nan 0.000 0.478 183 V N 2.349 122.519 119.914 0.426 0.000 2.427 183 V HA 0.687 4.807 4.120 -0.000 0.000 0.286 183 V C -2.725 173.556 176.094 0.311 0.000 1.034 183 V CA -3.052 59.442 62.300 0.323 0.000 0.893 183 V CB 1.408 33.321 31.823 0.150 0.000 0.982 183 V HN 0.466 nan 8.190 nan 0.000 0.452 184 P HA 0.259 nan 4.420 nan 0.000 0.271 184 P C 0.418 177.668 177.300 -0.083 0.000 1.220 184 P CA 0.007 62.953 63.100 -0.256 0.000 0.768 184 P CB 1.774 33.328 31.700 -0.242 0.000 0.848 185 V N 3.880 123.766 119.914 -0.048 0.000 2.599 185 V HA 0.189 4.309 4.120 -0.000 0.000 0.237 185 V C 1.047 177.184 176.094 0.072 0.000 1.081 185 V CA 1.038 63.357 62.300 0.032 0.000 1.107 185 V CB -0.481 31.391 31.823 0.081 0.000 0.808 185 V HN 0.562 nan 8.190 nan 0.000 0.486 186 L N -2.242 119.050 121.223 0.115 0.000 2.775 186 L HA 0.953 5.293 4.340 -0.000 0.000 0.263 186 L C -1.110 175.827 176.870 0.112 0.000 1.017 186 L CA -0.853 54.114 54.840 0.212 0.000 0.891 186 L CB 1.811 43.949 42.059 0.131 0.000 1.482 186 L HN 0.018 nan 8.230 nan 0.000 0.410 187 A N 1.433 124.290 122.820 0.061 0.000 2.311 187 A HA 0.931 5.251 4.320 -0.000 0.000 0.334 187 A C -0.718 176.846 177.584 -0.033 0.000 1.139 187 A CA -0.701 51.253 52.037 -0.139 0.000 0.830 187 A CB 1.293 20.069 19.000 -0.373 0.000 1.234 187 A HN 0.679 nan 8.150 nan 0.000 0.483 188 I N 1.184 121.712 120.570 -0.070 0.000 2.497 188 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 188 I C 0.356 176.406 176.117 -0.112 0.000 1.060 188 I CA -0.449 60.821 61.300 -0.050 0.000 1.071 188 I CB 1.681 39.655 38.000 -0.044 0.000 1.216 188 I HN 0.722 nan 8.210 nan 0.000 0.442 189 A N 7.317 130.081 122.820 -0.094 0.000 2.440 189 A HA 0.697 5.017 4.320 -0.000 0.000 0.251 189 A C -0.569 176.829 177.584 -0.311 0.000 1.089 189 A CA 0.043 51.941 52.037 -0.232 0.000 0.779 189 A CB 0.673 19.613 19.000 -0.100 0.000 1.022 189 A HN 0.773 nan 8.150 nan 0.000 0.492 190 I N 1.315 121.557 120.570 -0.546 0.000 2.686 190 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 190 I C 0.101 175.795 176.117 -0.704 0.000 1.114 190 I CA 0.150 61.169 61.300 -0.470 0.000 1.038 190 I CB 2.183 40.016 38.000 -0.277 0.000 1.238 190 I HN 0.977 nan 8.210 nan 0.000 0.420 191 G N 5.392 113.922 108.800 -0.449 0.000 2.341 191 G HA2 0.179 4.139 3.960 -0.000 0.000 0.299 191 G HA3 0.179 4.139 3.960 -0.000 0.000 0.299 191 G C -2.034 173.018 174.900 0.254 0.000 1.274 191 G CA -0.871 44.111 45.100 -0.198 0.000 0.853 191 G HN 0.668 nan 8.290 nan 0.000 0.493 192 K N 1.010 121.559 120.400 0.249 0.000 2.227 192 K HA 0.416 4.736 4.320 -0.000 0.000 0.280 192 K C 0.711 177.430 176.600 0.199 0.000 1.041 192 K CA -0.613 55.751 56.287 0.129 0.000 0.905 192 K CB 0.640 32.970 32.500 -0.283 0.000 1.068 192 K HN 0.629 nan 8.250 nan 0.000 0.470 193 K N 2.727 123.182 120.400 0.091 0.000 2.401 193 K HA 0.112 4.432 4.320 -0.000 0.000 0.278 193 K C 0.020 176.583 176.600 -0.062 0.000 1.018 193 K CA 0.208 56.462 56.287 -0.056 0.000 0.981 193 K CB 1.362 33.797 32.500 -0.109 0.000 0.933 193 K HN 0.572 nan 8.250 nan 0.000 0.477 194 A N 3.331 126.087 122.820 -0.106 0.000 2.229 194 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 194 A C 0.171 177.696 177.584 -0.099 0.000 1.193 194 A CA 0.193 52.189 52.037 -0.069 0.000 0.879 194 A CB 0.269 19.250 19.000 -0.032 0.000 0.911 194 A HN 0.824 nan 8.150 nan 0.000 0.492 195 Q N 0.511 120.217 119.800 -0.155 0.000 2.359 195 Q HA 0.303 4.643 4.340 -0.000 0.000 0.274 195 Q C -1.772 174.115 176.000 -0.189 0.000 1.074 195 Q CA -1.042 54.667 55.803 -0.156 0.000 0.810 195 Q CB 1.858 30.498 28.738 -0.163 0.000 1.342 195 Q HN 0.239 nan 8.270 nan 0.000 0.427 196 D N 1.535 121.836 120.400 -0.165 0.000 2.472 196 D HA 0.131 4.771 4.640 -0.000 0.000 0.237 196 D C -0.157 176.004 176.300 -0.232 0.000 1.141 196 D CA 0.359 54.259 54.000 -0.166 0.000 0.875 196 D CB 0.765 41.487 40.800 -0.130 0.000 1.192 196 D HN 0.600 nan 8.370 nan 0.000 0.450 197 A N 3.594 126.300 122.820 -0.191 0.000 2.507 197 A HA 0.008 4.328 4.320 -0.000 0.000 0.235 197 A C 0.277 177.741 177.584 -0.200 0.000 1.070 197 A CA -0.038 51.886 52.037 -0.188 0.000 0.768 197 A CB 0.094 19.037 19.000 -0.095 0.000 1.011 197 A HN 0.530 nan 8.150 nan 0.000 0.502 198 H N 1.421 120.467 119.070 -0.041 0.000 2.764 198 H HA 0.078 4.634 4.556 -0.000 0.000 0.341 198 H C -0.248 175.065 175.328 -0.025 0.000 1.072 198 H CA 0.047 56.077 56.048 -0.030 0.000 1.444 198 H CB 0.473 30.220 29.762 -0.025 0.000 1.458 198 H HN 0.627 nan 8.280 nan 0.000 0.572 199 D N 1.177 121.641 120.400 0.106 0.000 2.382 199 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 199 D C 0.386 176.716 176.300 0.051 0.000 1.146 199 D CA 0.177 54.209 54.000 0.054 0.000 0.897 199 D CB 0.842 41.662 40.800 0.034 0.000 1.197 199 D HN 0.579 nan 8.370 nan 0.000 0.432 200 S N -1.027 114.690 115.700 0.029 0.000 2.627 200 S HA 0.700 5.170 4.470 -0.000 0.000 0.283 200 S C -0.344 174.263 174.600 0.011 0.000 1.127 200 S CA -0.967 57.244 58.200 0.019 0.000 0.863 200 S CB 1.363 64.576 63.200 0.022 0.000 1.121 200 S HN 0.293 nan 8.310 nan 0.000 0.479 201 V N -0.749 119.169 119.914 0.005 0.000 2.837 201 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 201 V C -0.534 175.563 176.094 0.006 0.000 1.059 201 V CA -0.930 61.373 62.300 0.004 0.000 1.004 201 V CB 1.137 32.961 31.823 0.001 0.000 1.045 201 V HN 0.931 nan 8.190 nan 0.000 0.465 202 R N 1.767 122.270 120.500 0.006 0.000 2.807 202 R HA 0.617 4.957 4.340 -0.000 0.000 0.276 202 R C -0.729 175.575 176.300 0.007 0.000 0.979 202 R CA -1.014 55.091 56.100 0.007 0.000 0.928 202 R CB 1.935 32.241 30.300 0.009 0.000 1.191 202 R HN 0.838 nan 8.270 nan 0.000 0.471 203 L N 3.000 124.227 121.223 0.006 0.000 2.499 203 L HA 0.110 4.450 4.340 -0.000 0.000 0.281 203 L C -1.561 175.314 176.870 0.008 0.000 1.234 203 L CA -1.216 53.628 54.840 0.006 0.000 0.839 203 L CB -0.024 42.038 42.059 0.004 0.000 1.104 203 L HN 0.246 nan 8.230 nan 0.000 0.500 204 P HA 0.029 nan 4.420 nan 0.000 0.271 204 P C 0.752 178.060 177.300 0.013 0.000 1.216 204 P CA -0.195 62.913 63.100 0.013 0.000 0.776 204 P CB 0.457 32.166 31.700 0.014 0.000 0.881 205 I N -1.314 119.266 120.570 0.018 0.000 2.614 205 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 205 I C 0.944 177.067 176.117 0.010 0.000 1.189 205 I CA 1.361 62.669 61.300 0.013 0.000 1.462 205 I CB -0.603 37.409 38.000 0.021 0.000 1.092 205 I HN 0.067 nan 8.210 nan 0.000 0.442 206 D N 1.868 122.281 120.400 0.023 0.000 2.311 206 D HA -0.164 4.476 4.640 -0.000 0.000 0.212 206 D C 1.436 177.742 176.300 0.010 0.000 0.972 206 D CA 1.150 55.165 54.000 0.025 0.000 0.887 206 D CB -0.241 40.578 40.800 0.033 0.000 0.915 206 D HN 0.521 nan 8.370 nan 0.000 0.497 207 D N -0.787 119.616 120.400 0.005 0.000 2.350 207 D HA -0.027 4.613 4.640 -0.000 0.000 0.213 207 D C 1.881 178.176 176.300 -0.007 0.000 1.031 207 D CA 0.261 54.262 54.000 0.001 0.000 0.861 207 D CB 0.873 41.675 40.800 0.003 0.000 0.926 207 D HN 0.261 nan 8.370 nan 0.000 0.520 208 V N -1.716 118.189 119.914 -0.015 0.000 3.485 208 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 208 V C 0.180 176.245 176.094 -0.048 0.000 1.495 208 V CA -0.388 61.898 62.300 -0.024 0.000 1.018 208 V CB 0.139 31.952 31.823 -0.016 0.000 0.818 208 V HN -0.021 nan 8.190 nan 0.000 0.436 209 R N 1.431 121.888 120.500 -0.071 0.000 2.725 209 R HA 0.847 5.187 4.340 -0.000 0.000 0.277 209 R C -0.884 175.314 176.300 -0.170 0.000 0.987 209 R CA -0.218 55.797 56.100 -0.142 0.000 0.901 209 R CB 1.435 31.616 30.300 -0.198 0.000 1.207 209 R HN 0.566 nan 8.270 nan 0.000 0.463 210 E N 1.705 121.767 120.200 -0.230 0.000 2.383 210 E HA 0.443 4.793 4.350 -0.000 0.000 0.275 210 E C -1.473 174.946 176.600 -0.301 0.000 0.918 210 E CA -1.020 55.265 56.400 -0.192 0.000 0.764 210 E CB 1.496 31.170 29.700 -0.043 0.000 1.252 210 E HN 0.389 nan 8.360 nan 0.000 0.449 211 F N 1.494 121.451 119.950 0.011 0.000 2.404 211 F HA 0.444 4.971 4.527 0.000 0.000 0.345 211 F C 0.062 175.868 175.800 0.009 0.000 1.110 211 F CA -0.377 57.629 58.000 0.010 0.000 1.130 211 F CB 0.883 39.889 39.000 0.009 0.000 1.129 211 F HN 0.254 nan 8.300 nan 0.000 0.500 212 L N 0.000 121.315 121.223 0.154 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.896 54.840 0.093 0.000 0.813 212 L CB 0.000 42.087 42.059 0.047 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502