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 2dqu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFTFS NYAMSWVRQT PEKRLEWVVS DATA SEQUENCE ISGGXSIYYL DSVKGRFTVS RDNARNILYL QLRSEDTAMY FcARVSHYDF DATA SEQUENCE DVWGAGTSVT VSSAKTTPPS VYPLAPGSAA XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.433 56.400 0.055 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 V N 2.275 122.250 119.914 0.101 0.000 2.403 2 V HA 0.231 4.434 4.120 0.139 0.000 0.265 2 V C 0.262 176.421 176.094 0.108 0.000 1.034 2 V CA 0.548 62.934 62.300 0.144 0.000 1.036 2 V CB 0.248 32.097 31.823 0.043 0.000 1.032 2 V HN 0.168 nan 8.190 nan 0.000 0.478 3 K N 5.375 125.869 120.400 0.156 0.000 2.532 3 K HA 0.690 5.094 4.320 0.139 0.000 0.265 3 K C -1.921 174.763 176.600 0.140 0.000 0.948 3 K CA -0.874 55.480 56.287 0.112 0.000 0.842 3 K CB 2.228 34.773 32.500 0.075 0.000 1.392 3 K HN 0.503 nan 8.250 nan 0.000 0.436 4 L N 3.060 124.346 121.223 0.104 0.000 2.385 4 L HA 0.575 4.998 4.340 0.139 0.000 0.273 4 L C -1.089 175.823 176.870 0.069 0.000 0.990 4 L CA -1.262 53.630 54.840 0.086 0.000 0.821 4 L CB 2.124 44.220 42.059 0.062 0.000 1.279 4 L HN 0.314 nan 8.230 nan 0.000 0.412 5 V N 2.214 122.155 119.914 0.044 0.000 2.409 5 V HA 0.305 4.508 4.120 0.139 0.000 0.290 5 V C -0.451 175.679 176.094 0.060 0.000 1.017 5 V CA -0.710 61.622 62.300 0.054 0.000 0.841 5 V CB 1.831 33.675 31.823 0.034 0.000 1.003 5 V HN 0.692 nan 8.190 nan 0.000 0.426 6 E N 2.673 122.935 120.200 0.104 0.000 2.313 6 E HA 0.755 5.188 4.350 0.139 0.000 0.272 6 E C -0.014 176.658 176.600 0.120 0.000 1.038 6 E CA -0.234 56.264 56.400 0.164 0.000 0.863 6 E CB 1.633 31.486 29.700 0.254 0.000 1.060 6 E HN 0.845 nan 8.360 nan 0.000 0.402 7 S N -0.200 115.572 115.700 0.120 0.000 2.625 7 S HA 0.737 5.290 4.470 0.139 0.000 0.271 7 S C 0.532 175.157 174.600 0.041 0.000 1.161 7 S CA -0.421 57.817 58.200 0.064 0.000 0.820 7 S CB 1.570 64.798 63.200 0.046 0.000 1.137 7 S HN 0.979 nan 8.310 nan 0.000 0.470 8 G N -0.471 108.331 108.800 0.004 0.000 2.184 8 G HA2 0.061 4.104 3.960 0.139 0.000 0.206 8 G HA3 0.061 4.104 3.960 0.139 0.000 0.206 8 G C 0.648 175.504 174.900 -0.073 0.000 0.995 8 G CA 0.096 45.176 45.100 -0.034 0.000 0.651 8 G HN 1.522 nan 8.290 nan 0.000 0.511 9 G N -0.437 108.328 108.800 -0.057 0.000 2.634 9 G HA2 0.778 4.821 3.960 0.139 0.000 0.255 9 G HA3 0.778 4.821 3.960 0.139 0.000 0.255 9 G C 0.635 175.506 174.900 -0.048 0.000 1.205 9 G CA 0.943 46.001 45.100 -0.070 0.000 0.884 9 G HN 1.746 nan 8.290 nan 0.000 0.549 10 G N -1.400 107.377 108.800 -0.039 0.000 2.351 10 G HA2 0.448 4.492 3.960 0.139 0.000 0.279 10 G HA3 0.448 4.492 3.960 0.139 0.000 0.279 10 G C -1.712 173.191 174.900 0.004 0.000 1.297 10 G CA -0.372 44.716 45.100 -0.019 0.000 0.886 10 G HN 1.230 nan 8.290 nan 0.000 0.493 11 L N 0.849 122.088 121.223 0.026 0.000 2.307 11 L HA 0.834 5.257 4.340 0.139 0.000 0.282 11 L C 0.247 177.151 176.870 0.056 0.000 1.051 11 L CA -0.637 54.249 54.840 0.077 0.000 0.804 11 L CB 1.440 43.578 42.059 0.132 0.000 1.197 11 L HN 1.440 nan 8.230 nan 0.000 0.431 12 V N 1.405 121.356 119.914 0.061 0.000 3.012 12 V HA 0.617 4.820 4.120 0.139 0.000 0.307 12 V C -0.626 175.492 176.094 0.041 0.000 1.166 12 V CA -1.146 61.172 62.300 0.030 0.000 0.974 12 V CB 1.635 33.453 31.823 -0.008 0.000 1.040 12 V HN 0.749 nan 8.190 nan 0.000 0.428 13 K N 2.360 122.773 120.400 0.023 0.000 2.154 13 K HA 0.530 4.934 4.320 0.139 0.000 0.264 13 K C -2.654 173.952 176.600 0.010 0.000 1.008 13 K CA -1.632 54.663 56.287 0.013 0.000 0.937 13 K CB 0.719 33.219 32.500 0.000 0.000 1.002 13 K HN 0.502 nan 8.250 nan 0.000 0.469 14 P HA -0.073 nan 4.420 nan 0.000 0.266 14 P C 0.542 177.845 177.300 0.005 0.000 1.195 14 P CA 0.898 64.004 63.100 0.010 0.000 0.768 14 P CB 0.491 32.193 31.700 0.003 0.000 0.838 15 G N 1.293 110.099 108.800 0.010 0.000 2.225 15 G HA2 -0.173 3.870 3.960 0.139 0.000 0.254 15 G HA3 -0.173 3.870 3.960 0.139 0.000 0.254 15 G C 0.672 175.571 174.900 -0.001 0.000 0.988 15 G CA -0.077 45.026 45.100 0.004 0.000 0.625 15 G HN 0.891 nan 8.290 nan 0.000 0.527 16 G N -0.421 108.377 108.800 -0.003 0.000 2.588 16 G HA2 0.592 4.636 3.960 0.139 0.000 0.278 16 G HA3 0.592 4.636 3.960 0.139 0.000 0.278 16 G C 0.006 174.888 174.900 -0.030 0.000 1.307 16 G CA 0.774 45.865 45.100 -0.016 0.000 1.016 16 G HN 0.978 nan 8.290 nan 0.000 0.503 17 S N -1.463 114.207 115.700 -0.051 0.000 2.599 17 S HA 0.717 5.271 4.470 0.139 0.000 0.287 17 S C -1.337 173.194 174.600 -0.115 0.000 1.105 17 S CA -0.401 57.749 58.200 -0.084 0.000 0.899 17 S CB 1.888 65.044 63.200 -0.074 0.000 1.100 17 S HN 0.630 nan 8.310 nan 0.000 0.482 18 L N 1.796 122.913 121.223 -0.177 0.000 2.556 18 L HA 0.592 5.016 4.340 0.139 0.000 0.257 18 L C -1.587 175.130 176.870 -0.256 0.000 0.955 18 L CA -0.314 54.406 54.840 -0.199 0.000 0.850 18 L CB 1.959 43.882 42.059 -0.226 0.000 1.398 18 L HN 0.670 nan 8.230 nan 0.000 0.412 19 K N 4.171 124.449 120.400 -0.204 0.000 2.413 19 K HA 0.701 5.104 4.320 0.139 0.000 0.257 19 K C -1.607 174.894 176.600 -0.165 0.000 0.946 19 K CA -0.552 55.618 56.287 -0.195 0.000 0.823 19 K CB 1.030 33.455 32.500 -0.126 0.000 1.109 19 K HN 0.682 nan 8.250 nan 0.000 0.427 20 L N 2.090 123.163 121.223 -0.251 0.000 2.360 20 L HA 0.501 4.924 4.340 0.139 0.000 0.271 20 L C -0.163 176.750 176.870 0.071 0.000 1.057 20 L CA -0.828 53.894 54.840 -0.198 0.000 0.803 20 L CB 1.903 43.629 42.059 -0.555 0.000 1.207 20 L HN 0.612 nan 8.230 nan 0.000 0.445 21 S N 0.156 115.975 115.700 0.198 0.000 2.570 21 S HA 0.528 5.081 4.470 0.139 0.000 0.286 21 S C -1.242 173.515 174.600 0.262 0.000 1.099 21 S CA -0.610 57.719 58.200 0.216 0.000 0.913 21 S CB 2.159 65.438 63.200 0.132 0.000 1.085 21 S HN 0.721 nan 8.310 nan 0.000 0.480 22 c N 2.710 121.369 118.600 0.099 0.000 2.522 22 c HA 0.799 5.452 4.570 0.139 0.000 0.344 22 c C -0.059 173.952 174.090 -0.131 0.000 1.104 22 c CA -0.415 55.914 56.329 0.000 0.000 1.317 22 c CB -0.963 41.433 42.510 -0.190 0.000 1.896 22 c HN 0.997 nan 8.230 nan 0.000 0.443 23 A N 4.704 127.459 122.820 -0.109 0.000 2.289 23 A HA 0.797 5.200 4.320 0.139 0.000 0.298 23 A C 0.283 177.782 177.584 -0.141 0.000 1.208 23 A CA 0.213 52.147 52.037 -0.172 0.000 0.845 23 A CB 0.531 19.462 19.000 -0.114 0.000 1.125 23 A HN 1.865 nan 8.150 nan 0.000 0.517 24 A N 2.493 125.160 122.820 -0.255 0.000 2.324 24 A HA 0.856 5.259 4.320 0.139 0.000 0.330 24 A C 0.157 177.582 177.584 -0.265 0.000 1.165 24 A CA 0.096 52.032 52.037 -0.167 0.000 0.813 24 A CB 0.877 19.794 19.000 -0.139 0.000 1.197 24 A HN 2.051 nan 8.150 nan 0.000 0.484 25 S N -0.009 115.614 115.700 -0.128 0.000 2.550 25 S HA 0.732 5.285 4.470 0.139 0.000 0.270 25 S C 0.322 174.945 174.600 0.038 0.000 1.145 25 S CA 0.144 58.270 58.200 -0.123 0.000 0.852 25 S CB 1.190 64.353 63.200 -0.060 0.000 1.119 25 S HN 2.631 nan 8.310 nan 0.000 0.465 26 G N 0.289 109.103 108.800 0.023 0.000 2.194 26 G HA2 -0.044 3.999 3.960 0.139 0.000 0.236 26 G HA3 -0.044 3.999 3.960 0.139 0.000 0.236 26 G C -0.243 174.807 174.900 0.251 0.000 0.987 26 G CA 0.397 45.582 45.100 0.141 0.000 0.635 26 G HN 1.996 nan 8.290 nan 0.000 0.520 27 F N -1.626 118.323 119.950 -0.002 0.000 2.686 27 F HA 0.738 5.344 4.527 0.132 0.000 0.311 27 F C -0.140 175.707 175.800 0.079 0.000 1.128 27 F CA -1.023 56.980 58.000 0.005 0.000 0.946 27 F CB 0.602 39.524 39.000 -0.130 0.000 1.336 27 F HN -0.032 nan 8.300 nan 0.000 0.457 28 T N 3.500 118.197 114.554 0.239 0.000 3.182 28 T HA 0.059 4.493 4.350 0.139 0.000 0.274 28 T C 0.864 175.727 174.700 0.272 0.000 0.997 28 T CA 0.106 62.313 62.100 0.179 0.000 1.082 28 T CB -0.749 68.247 68.868 0.213 0.000 1.005 28 T HN 0.597 nan 8.240 nan 0.000 0.688 29 F N 3.608 123.415 119.950 -0.238 0.000 2.085 29 F HA -0.290 4.314 4.527 0.127 0.000 0.299 29 F C 2.517 178.413 175.800 0.160 0.000 1.096 29 F CA 2.293 60.190 58.000 -0.173 0.000 1.227 29 F CB -0.467 38.341 39.000 -0.320 0.000 0.983 29 F HN 0.576 nan 8.300 nan 0.000 0.482 30 S N -0.588 115.231 115.700 0.199 0.000 2.419 30 S HA -0.254 4.299 4.470 0.139 0.000 0.235 30 S C 1.388 176.021 174.600 0.055 0.000 1.019 30 S CA 1.561 59.815 58.200 0.091 0.000 0.982 30 S CB -1.210 62.062 63.200 0.120 0.000 0.789 30 S HN 0.678 nan 8.310 nan 0.000 0.490 31 N N 0.045 118.822 118.700 0.128 0.000 2.370 31 N HA 0.204 5.027 4.740 0.139 0.000 0.198 31 N C -1.087 174.318 175.510 -0.175 0.000 1.156 31 N CA 0.025 53.054 53.050 -0.034 0.000 0.839 31 N CB 0.151 38.560 38.487 -0.131 0.000 0.989 31 N HN 0.416 nan 8.380 nan 0.000 0.468 32 Y N 0.061 120.364 120.300 0.006 0.000 2.512 32 Y HA 0.553 5.183 4.550 0.133 0.000 0.348 32 Y C -0.091 175.785 175.900 -0.041 0.000 0.990 32 Y CA -1.554 56.558 58.100 0.020 0.000 1.033 32 Y CB 1.180 39.667 38.460 0.045 0.000 1.259 32 Y HN -0.186 nan 8.280 nan 0.000 0.461 33 A N 3.592 126.532 122.820 0.201 0.000 2.332 33 A HA 0.749 5.152 4.320 0.139 0.000 0.258 33 A C -0.441 177.195 177.584 0.088 0.000 1.087 33 A CA -0.232 51.892 52.037 0.146 0.000 0.802 33 A CB 0.300 19.422 19.000 0.204 0.000 1.042 33 A HN 0.652 nan 8.150 nan 0.000 0.489 34 M N 0.490 120.116 119.600 0.043 0.000 2.619 34 M HA 0.601 5.165 4.480 0.139 0.000 0.297 34 M C -0.312 175.998 176.300 0.016 0.000 1.229 34 M CA -0.338 54.951 55.300 -0.018 0.000 0.860 34 M CB 1.732 34.285 32.600 -0.077 0.000 1.741 34 M HN 0.813 nan 8.290 nan 0.000 0.462 35 S N -0.024 115.616 115.700 -0.099 0.000 2.579 35 S HA 0.766 5.320 4.470 0.139 0.000 0.272 35 S C -2.472 171.965 174.600 -0.270 0.000 1.141 35 S CA -0.523 57.655 58.200 -0.037 0.000 0.843 35 S CB 1.253 64.579 63.200 0.210 0.000 1.122 35 S HN 0.589 nan 8.310 nan 0.000 0.468 36 W N 2.108 123.376 121.300 -0.054 0.000 2.529 36 W HA 0.702 5.417 4.660 0.092 0.000 0.321 36 W C -0.841 175.641 176.519 -0.062 0.000 1.047 36 W CA -0.495 56.842 57.345 -0.014 0.000 1.216 36 W CB 1.862 31.369 29.460 0.078 0.000 1.357 36 W HN 0.458 nan 8.180 nan 0.000 0.489 37 V N 4.193 124.256 119.914 0.248 0.000 2.656 37 V HA 0.596 4.799 4.120 0.139 0.000 0.307 37 V C -0.340 175.922 176.094 0.281 0.000 1.051 37 V CA -1.309 61.121 62.300 0.217 0.000 0.893 37 V CB 1.929 33.828 31.823 0.126 0.000 0.999 37 V HN 0.584 nan 8.190 nan 0.000 0.426 38 R N 2.905 123.465 120.500 0.101 0.000 2.778 38 R HA 0.814 5.238 4.340 0.139 0.000 0.277 38 R C -0.855 175.462 176.300 0.028 0.000 0.977 38 R CA -0.886 55.107 56.100 -0.178 0.000 0.950 38 R CB 1.983 31.890 30.300 -0.655 0.000 1.165 38 R HN 0.634 nan 8.270 nan 0.000 0.474 39 Q N 1.870 121.675 119.800 0.009 0.000 2.309 39 Q HA 0.229 4.653 4.340 0.139 0.000 0.270 39 Q C -0.832 175.186 176.000 0.030 0.000 1.023 39 Q CA -0.683 55.184 55.803 0.106 0.000 0.758 39 Q CB 1.911 30.809 28.738 0.267 0.000 1.247 39 Q HN 0.862 nan 8.270 nan 0.000 0.455 40 T N 0.907 115.484 114.554 0.039 0.000 2.748 40 T HA 0.232 4.665 4.350 0.139 0.000 0.304 40 T C -1.844 172.892 174.700 0.060 0.000 1.041 40 T CA -1.139 60.987 62.100 0.042 0.000 1.033 40 T CB 0.499 69.397 68.868 0.050 0.000 0.995 40 T HN 0.440 nan 8.240 nan 0.000 0.536 41 P HA -0.002 nan 4.420 nan 0.000 0.222 41 P C 0.740 178.084 177.300 0.073 0.000 1.147 41 P CA 0.801 63.949 63.100 0.080 0.000 0.790 41 P CB -0.016 31.743 31.700 0.098 0.000 0.780 42 E N -1.080 119.159 120.200 0.065 0.000 2.476 42 E HA 0.027 4.460 4.350 0.139 0.000 0.191 42 E C 0.401 177.035 176.600 0.056 0.000 1.064 42 E CA 0.132 56.567 56.400 0.058 0.000 0.866 42 E CB -0.368 29.363 29.700 0.052 0.000 0.952 42 E HN -0.073 nan 8.360 nan 0.000 0.492 43 K N -0.547 119.890 120.400 0.061 0.000 3.341 43 K HA -0.234 4.170 4.320 0.139 0.000 0.305 43 K C -0.057 176.580 176.600 0.063 0.000 1.270 43 K CA 0.543 56.868 56.287 0.062 0.000 0.897 43 K CB -1.651 30.879 32.500 0.050 0.000 1.264 43 K HN 0.153 nan 8.250 nan 0.000 0.468 44 R N 1.134 121.673 120.500 0.065 0.000 2.340 44 R HA 0.301 4.724 4.340 0.139 0.000 0.300 44 R C -0.387 175.968 176.300 0.091 0.000 1.069 44 R CA -0.319 55.823 56.100 0.070 0.000 0.984 44 R CB 0.443 30.783 30.300 0.066 0.000 1.003 44 R HN 0.156 nan 8.270 nan 0.000 0.459 45 L N 3.666 124.953 121.223 0.106 0.000 2.312 45 L HA 0.348 4.771 4.340 0.139 0.000 0.281 45 L C -0.040 176.934 176.870 0.174 0.000 1.070 45 L CA -0.081 54.849 54.840 0.150 0.000 0.805 45 L CB 1.413 43.567 42.059 0.158 0.000 1.174 45 L HN 0.690 nan 8.230 nan 0.000 0.434 46 E N 2.874 123.192 120.200 0.197 0.000 2.274 46 E HA 0.133 4.567 4.350 0.139 0.000 0.269 46 E C -1.572 175.206 176.600 0.297 0.000 0.891 46 E CA -0.771 55.764 56.400 0.225 0.000 0.784 46 E CB 1.392 31.183 29.700 0.150 0.000 1.225 46 E HN 0.473 nan 8.360 nan 0.000 0.412 47 W N 5.845 127.248 121.300 0.170 0.000 2.216 47 W HA 0.253 5.002 4.660 0.148 0.000 0.326 47 W C -0.461 176.182 176.519 0.207 0.000 1.319 47 W CA -0.046 57.417 57.345 0.198 0.000 1.213 47 W CB 0.996 30.592 29.460 0.226 0.000 1.171 47 W HN 0.379 nan 8.180 nan 0.000 0.557 48 V N 5.724 125.357 119.914 -0.468 0.000 2.806 48 V HA 0.187 4.390 4.120 0.139 0.000 0.239 48 V C -0.023 175.531 176.094 -0.901 0.000 1.113 48 V CA 0.658 62.709 62.300 -0.415 0.000 1.137 48 V CB -0.005 31.866 31.823 0.080 0.000 0.865 48 V HN 0.512 nan 8.190 nan 0.000 0.482 49 V N -1.141 118.149 119.914 -1.039 0.000 3.167 49 V HA 0.669 4.872 4.120 0.139 0.000 0.293 49 V C -1.780 174.233 176.094 -0.134 0.000 1.379 49 V CA -0.116 61.778 62.300 -0.677 0.000 1.019 49 V CB 2.575 34.309 31.823 -0.148 0.000 1.115 49 V HN 0.238 nan 8.190 nan 0.000 0.442 50 S N 4.511 120.374 115.700 0.271 0.000 2.538 50 S HA 0.763 5.316 4.470 0.139 0.000 0.288 50 S C -0.735 174.027 174.600 0.270 0.000 1.108 50 S CA -0.328 58.123 58.200 0.418 0.000 0.971 50 S CB 1.633 65.200 63.200 0.610 0.000 1.041 50 S HN 0.861 nan 8.310 nan 0.000 0.483 51 I N 1.336 122.020 120.570 0.190 0.000 3.294 51 I HA 0.455 4.708 4.170 0.139 0.000 0.311 51 I C 1.124 177.328 176.117 0.146 0.000 1.111 51 I CA -0.584 60.796 61.300 0.134 0.000 0.976 51 I CB 2.006 40.066 38.000 0.100 0.000 1.260 51 I HN 0.744 nan 8.210 nan 0.000 0.474 52 S N 0.837 116.610 115.700 0.123 0.000 2.439 52 S HA 0.077 4.630 4.470 0.139 0.000 0.224 52 S C 1.521 176.156 174.600 0.058 0.000 1.029 52 S CA 0.517 58.753 58.200 0.060 0.000 0.946 52 S CB -0.206 63.021 63.200 0.045 0.000 0.797 52 S HN 0.851 nan 8.310 nan 0.000 0.504 53 G N 0.795 109.642 108.800 0.078 0.000 2.813 53 G HA2 0.486 4.530 3.960 0.139 0.000 0.209 53 G HA3 0.486 4.530 3.960 0.139 0.000 0.209 53 G C 0.812 175.750 174.900 0.063 0.000 1.150 53 G CA 0.101 45.240 45.100 0.066 0.000 0.785 53 G HN 1.214 nan 8.290 nan 0.000 0.535 57 I N 3.052 123.399 120.570 -0.371 0.000 2.433 57 I HA 0.536 4.789 4.170 0.139 0.000 0.292 57 I C -1.446 174.280 176.117 -0.651 0.000 1.001 57 I CA -0.610 60.460 61.300 -0.382 0.000 1.119 57 I CB 1.380 39.218 38.000 -0.271 0.000 1.289 57 I HN 0.585 nan 8.210 nan 0.000 0.438 58 Y N 5.209 125.460 120.300 -0.082 0.000 2.338 58 Y HA 0.530 5.178 4.550 0.164 0.000 0.333 58 Y C -0.863 175.061 175.900 0.040 0.000 0.968 58 Y CA -0.754 57.416 58.100 0.117 0.000 1.123 58 Y CB 1.359 40.003 38.460 0.308 0.000 1.165 58 Y HN 0.319 nan 8.280 nan 0.000 0.452 59 Y N 2.178 122.679 120.300 0.336 0.000 2.509 59 Y HA 0.493 5.106 4.550 0.106 0.000 0.341 59 Y C -0.354 175.636 175.900 0.150 0.000 1.038 59 Y CA -1.369 56.775 58.100 0.073 0.000 1.089 59 Y CB 1.480 39.961 38.460 0.034 0.000 1.241 59 Y HN 0.515 nan 8.280 nan 0.000 0.468 60 L N 2.569 123.850 121.223 0.097 0.000 2.416 60 L HA 0.149 4.572 4.340 0.139 0.000 0.272 60 L C 1.029 177.995 176.870 0.159 0.000 1.161 60 L CA 0.268 55.249 54.840 0.235 0.000 0.845 60 L CB 0.349 42.456 42.059 0.080 0.000 1.119 60 L HN 0.672 nan 8.230 nan 0.000 0.464 61 D N 1.426 121.928 120.400 0.170 0.000 2.133 61 D HA -0.213 4.511 4.640 0.139 0.000 0.195 61 D C 1.875 178.170 176.300 -0.008 0.000 0.997 61 D CA 1.914 55.965 54.000 0.085 0.000 0.840 61 D CB 0.160 41.012 40.800 0.085 0.000 0.947 61 D HN 0.839 nan 8.370 nan 0.000 0.452 62 S N 0.246 115.929 115.700 -0.029 0.000 2.474 62 S HA -0.097 4.457 4.470 0.139 0.000 0.235 62 S C 2.019 176.473 174.600 -0.243 0.000 0.997 62 S CA 1.065 59.205 58.200 -0.099 0.000 0.949 62 S CB -0.254 62.904 63.200 -0.069 0.000 0.766 62 S HN 0.247 nan 8.310 nan 0.000 0.517 63 V N -2.493 117.221 119.914 -0.333 0.000 3.660 63 V HA 0.395 4.598 4.120 0.139 0.000 0.276 63 V C 0.372 176.168 176.094 -0.496 0.000 1.317 63 V CA -0.597 61.297 62.300 -0.677 0.000 1.097 63 V CB -0.771 30.445 31.823 -1.012 0.000 0.863 63 V HN 0.177 nan 8.190 nan 0.000 0.438 64 K N 1.829 122.042 120.400 -0.312 0.000 2.484 64 K HA 0.409 4.812 4.320 0.139 0.000 0.280 64 K C 1.281 177.727 176.600 -0.257 0.000 1.013 64 K CA 1.006 57.101 56.287 -0.319 0.000 1.029 64 K CB 0.387 32.816 32.500 -0.118 0.000 0.902 64 K HN 0.684 nan 8.250 nan 0.000 0.481 65 G N 2.672 111.309 108.800 -0.273 0.000 2.179 65 G HA2 -0.306 3.737 3.960 0.139 0.000 0.260 65 G HA3 -0.306 3.737 3.960 0.139 0.000 0.260 65 G C 0.744 175.572 174.900 -0.121 0.000 0.977 65 G CA 0.392 45.399 45.100 -0.156 0.000 0.641 65 G HN 0.702 nan 8.290 nan 0.000 0.533 66 R N -1.778 118.635 120.500 -0.144 0.000 2.444 66 R HA 0.341 4.764 4.340 0.139 0.000 0.201 66 R C 0.031 176.484 176.300 0.255 0.000 0.861 66 R CA 0.124 56.224 56.100 0.001 0.000 1.034 66 R CB 0.492 30.747 30.300 -0.075 0.000 1.347 66 R HN 0.232 nan 8.270 nan 0.000 0.659 67 F N 1.244 121.059 119.950 -0.225 0.000 2.458 67 F HA 0.448 5.042 4.527 0.112 0.000 0.330 67 F C 0.155 175.839 175.800 -0.194 0.000 1.082 67 F CA -1.055 56.836 58.000 -0.182 0.000 0.995 67 F CB 1.968 40.895 39.000 -0.121 0.000 1.170 67 F HN -0.299 nan 8.300 nan 0.000 0.478 68 T N 2.499 117.130 114.554 0.127 0.000 2.890 68 T HA 0.424 4.857 4.350 0.139 0.000 0.295 68 T C -0.861 173.983 174.700 0.240 0.000 0.993 68 T CA -0.474 61.737 62.100 0.186 0.000 0.979 68 T CB 1.737 70.658 68.868 0.087 0.000 0.967 68 T HN 0.428 nan 8.240 nan 0.000 0.441 69 V N 3.834 123.979 119.914 0.385 0.000 2.716 69 V HA 0.923 5.126 4.120 0.139 0.000 0.304 69 V C -0.366 175.888 176.094 0.266 0.000 1.053 69 V CA -0.045 62.440 62.300 0.308 0.000 0.984 69 V CB 1.642 33.644 31.823 0.298 0.000 1.021 69 V HN 1.118 nan 8.190 nan 0.000 0.467 70 S N 5.882 121.768 115.700 0.310 0.000 2.588 70 S HA 0.765 5.318 4.470 0.139 0.000 0.269 70 S C -1.082 173.740 174.600 0.369 0.000 1.157 70 S CA -1.104 57.270 58.200 0.291 0.000 0.824 70 S CB 1.949 65.295 63.200 0.244 0.000 1.126 70 S HN 1.182 nan 8.310 nan 0.000 0.464 71 R N 0.207 120.902 120.500 0.325 0.000 2.673 71 R HA 0.689 5.113 4.340 0.139 0.000 0.281 71 R C -2.144 174.349 176.300 0.322 0.000 0.991 71 R CA -0.678 55.636 56.100 0.357 0.000 0.896 71 R CB 1.662 32.181 30.300 0.365 0.000 1.201 71 R HN 0.577 nan 8.270 nan 0.000 0.457 72 D N 1.857 122.421 120.400 0.273 0.000 2.460 72 D HA 0.203 4.927 4.640 0.139 0.000 0.232 72 D C -0.357 176.026 176.300 0.140 0.000 1.079 72 D CA -0.547 53.565 54.000 0.185 0.000 0.864 72 D CB 1.113 42.010 40.800 0.162 0.000 1.048 72 D HN 0.527 nan 8.370 nan 0.000 0.523 73 N N 2.197 121.029 118.700 0.220 0.000 2.494 73 N HA -0.026 4.798 4.740 0.139 0.000 0.182 73 N C 1.293 176.866 175.510 0.106 0.000 1.076 73 N CA 0.407 53.615 53.050 0.263 0.000 0.908 73 N CB 0.355 38.983 38.487 0.235 0.000 0.967 73 N HN 0.495 nan 8.380 nan 0.000 0.449 74 A N 0.662 123.512 122.820 0.050 0.000 1.903 74 A HA 0.077 4.481 4.320 0.139 0.000 0.213 74 A C 2.062 179.620 177.584 -0.044 0.000 1.185 74 A CA 0.898 52.943 52.037 0.013 0.000 0.628 74 A CB 0.025 19.038 19.000 0.022 0.000 0.830 74 A HN 0.024 nan 8.150 nan 0.000 0.446 75 R N -0.393 120.059 120.500 -0.080 0.000 2.334 75 R HA 0.199 4.623 4.340 0.139 0.000 0.216 75 R C -0.323 175.791 176.300 -0.310 0.000 0.905 75 R CA 0.239 56.253 56.100 -0.143 0.000 1.064 75 R CB -0.597 29.649 30.300 -0.091 0.000 1.046 75 R HN 0.697 nan 8.270 nan 0.000 0.508 76 N N 0.569 118.981 118.700 -0.481 0.000 2.708 76 N HA -0.162 4.661 4.740 0.139 0.000 0.255 76 N C -1.223 173.550 175.510 -1.228 0.000 1.046 76 N CA 0.214 52.593 53.050 -1.118 0.000 0.715 76 N CB -0.415 37.642 38.487 -0.717 0.000 0.895 76 N HN 0.062 nan 8.380 nan 0.000 0.545 77 I N 1.071 121.039 120.570 -1.003 0.000 2.582 77 I HA 0.411 4.664 4.170 0.139 0.000 0.292 77 I C -0.175 175.633 176.117 -0.515 0.000 1.066 77 I CA -0.698 60.176 61.300 -0.710 0.000 1.053 77 I CB 1.726 39.359 38.000 -0.610 0.000 1.241 77 I HN 0.036 nan 8.210 nan 0.000 0.421 78 L N 6.903 127.945 121.223 -0.301 0.000 2.322 78 L HA 0.601 5.024 4.340 0.139 0.000 0.281 78 L C -1.495 175.391 176.870 0.027 0.000 1.014 78 L CA -0.073 54.796 54.840 0.049 0.000 0.815 78 L CB 1.352 43.508 42.059 0.162 0.000 1.247 78 L HN 0.324 nan 8.230 nan 0.000 0.421 79 Y N 4.580 125.111 120.300 0.386 0.000 2.549 79 Y HA 0.737 5.355 4.550 0.113 0.000 0.339 79 Y C -0.818 175.228 175.900 0.244 0.000 1.053 79 Y CA -0.858 57.419 58.100 0.296 0.000 1.105 79 Y CB 1.964 40.501 38.460 0.127 0.000 1.258 79 Y HN 0.520 nan 8.280 nan 0.000 0.478 80 L N 2.592 123.840 121.223 0.043 0.000 2.491 80 L HA 0.468 4.891 4.340 0.139 0.000 0.267 80 L C -1.207 175.444 176.870 -0.366 0.000 0.971 80 L CA -0.568 54.059 54.840 -0.354 0.000 0.857 80 L CB 1.491 42.828 42.059 -1.202 0.000 1.226 80 L HN 0.672 nan 8.230 nan 0.000 0.408 81 Q N 4.526 124.185 119.800 -0.234 0.000 2.230 81 Q HA 0.880 5.303 4.340 0.139 0.000 0.253 81 Q C -1.879 173.911 176.000 -0.350 0.000 0.919 81 Q CA -0.072 55.585 55.803 -0.244 0.000 0.908 81 Q CB 1.417 30.080 28.738 -0.125 0.000 1.245 81 Q HN 0.722 nan 8.270 nan 0.000 0.437 82 L N 3.047 124.313 121.223 0.070 0.000 2.643 82 L HA 0.530 4.953 4.340 0.139 0.000 0.257 82 L C -0.834 176.077 176.870 0.069 0.000 0.922 82 L CA -0.660 54.237 54.840 0.095 0.000 0.909 82 L CB 2.266 44.356 42.059 0.052 0.000 1.424 82 L HN 0.660 nan 8.230 nan 0.000 0.422 83 R N 0.312 120.862 120.500 0.084 0.000 2.902 83 R HA 0.546 4.970 4.340 0.139 0.000 0.258 83 R C 0.619 176.960 176.300 0.069 0.000 1.071 83 R CA -0.774 55.361 56.100 0.057 0.000 1.024 83 R CB 1.734 32.059 30.300 0.042 0.000 1.184 83 R HN 0.573 nan 8.270 nan 0.000 0.492 84 S N 1.437 117.167 115.700 0.050 0.000 2.370 84 S HA -0.173 4.380 4.470 0.139 0.000 0.226 84 S C 1.400 176.044 174.600 0.073 0.000 1.033 84 S CA 1.702 59.935 58.200 0.055 0.000 1.011 84 S CB -0.158 63.060 63.200 0.032 0.000 0.852 84 S HN 0.740 nan 8.310 nan 0.000 0.457 85 E N 1.311 121.551 120.200 0.065 0.000 2.515 85 E HA -0.145 4.288 4.350 0.139 0.000 0.201 85 E C 0.101 176.765 176.600 0.107 0.000 1.071 85 E CA 0.773 57.215 56.400 0.071 0.000 0.880 85 E CB -0.284 29.446 29.700 0.050 0.000 0.828 85 E HN 0.428 nan 8.360 nan 0.000 0.540 86 D N 1.325 121.813 120.400 0.147 0.000 2.339 86 D HA 0.012 4.735 4.640 0.139 0.000 0.217 86 D C -0.120 176.347 176.300 0.278 0.000 1.050 86 D CA 0.310 54.462 54.000 0.253 0.000 0.856 86 D CB 0.232 41.220 40.800 0.314 0.000 0.922 86 D HN 0.037 nan 8.370 nan 0.000 0.518 87 T N 1.576 116.241 114.554 0.185 0.000 2.784 87 T HA 0.431 4.865 4.350 0.139 0.000 0.291 87 T C 0.228 175.020 174.700 0.153 0.000 0.942 87 T CA 0.054 62.261 62.100 0.178 0.000 1.161 87 T CB 0.792 69.743 68.868 0.139 0.000 0.885 87 T HN 0.140 nan 8.240 nan 0.000 0.534 88 A N 3.945 126.873 122.820 0.180 0.000 2.483 88 A HA 0.698 5.101 4.320 0.139 0.000 0.294 88 A C -1.376 176.230 177.584 0.038 0.000 1.077 88 A CA -0.988 51.070 52.037 0.034 0.000 0.633 88 A CB 0.946 19.841 19.000 -0.174 0.000 1.318 88 A HN 0.652 nan 8.150 nan 0.000 0.455 89 M N 0.891 120.426 119.600 -0.108 0.000 2.113 89 M HA 0.666 5.229 4.480 0.139 0.000 0.352 89 M C -1.962 174.108 176.300 -0.383 0.000 1.170 89 M CA -0.119 55.060 55.300 -0.201 0.000 1.053 89 M CB 0.151 32.569 32.600 -0.304 0.000 1.601 89 M HN 0.464 nan 8.290 nan 0.000 0.459 90 Y N 5.227 125.371 120.300 -0.261 0.000 2.335 90 Y HA 0.546 5.176 4.550 0.133 0.000 0.339 90 Y C -1.124 174.749 175.900 -0.045 0.000 0.987 90 Y CA -0.118 57.948 58.100 -0.057 0.000 1.140 90 Y CB 0.734 39.197 38.460 0.005 0.000 1.173 90 Y HN 0.538 nan 8.280 nan 0.000 0.486 91 F N 2.419 122.623 119.950 0.424 0.000 2.469 91 F HA 0.544 5.152 4.527 0.135 0.000 0.332 91 F C 0.125 175.988 175.800 0.104 0.000 1.103 91 F CA -1.304 56.882 58.000 0.309 0.000 0.979 91 F CB 0.963 40.181 39.000 0.363 0.000 1.137 91 F HN 0.475 nan 8.300 nan 0.000 0.463 92 c N 1.115 119.685 118.600 -0.049 0.000 2.364 92 c HA 0.988 5.642 4.570 0.139 0.000 0.356 92 c C -0.061 173.781 174.090 -0.414 0.000 1.201 92 c CA -0.820 55.121 56.329 -0.647 0.000 2.227 92 c CB 0.373 42.241 42.510 -1.069 0.000 2.387 92 c HN 1.059 nan 8.230 nan 0.000 0.546 93 A N 1.980 124.456 122.820 -0.572 0.000 2.486 93 A HA 0.797 5.200 4.320 0.139 0.000 0.300 93 A C -0.592 176.752 177.584 -0.400 0.000 1.048 93 A CA -0.661 50.965 52.037 -0.686 0.000 0.696 93 A CB 1.067 19.189 19.000 -1.463 0.000 1.278 93 A HN 1.030 nan 8.150 nan 0.000 0.405 94 R N 1.288 121.599 120.500 -0.315 0.000 2.410 94 R HA 0.593 5.016 4.340 0.139 0.000 0.288 94 R C -1.275 174.987 176.300 -0.064 0.000 1.051 94 R CA -0.224 55.753 56.100 -0.205 0.000 1.021 94 R CB 0.901 30.948 30.300 -0.423 0.000 1.032 94 R HN 0.481 nan 8.270 nan 0.000 0.481 95 V N 3.091 123.040 119.914 0.058 0.000 2.398 95 V HA 0.130 4.333 4.120 0.139 0.000 0.286 95 V C 0.335 176.531 176.094 0.170 0.000 1.026 95 V CA -0.491 61.875 62.300 0.110 0.000 0.868 95 V CB 1.591 33.477 31.823 0.106 0.000 0.982 95 V HN 0.843 nan 8.190 nan 0.000 0.443 96 S N 5.195 120.973 115.700 0.130 0.000 4.175 96 S HA 0.130 4.683 4.470 0.139 0.000 0.193 96 S C -0.144 174.549 174.600 0.155 0.000 1.373 96 S CA -0.176 58.151 58.200 0.211 0.000 0.908 96 S CB -0.998 62.278 63.200 0.128 0.000 1.547 96 S HN 0.845 nan 8.310 nan 0.000 0.440 97 H N 2.556 121.642 119.070 0.026 0.000 2.996 97 H HA 0.411 5.049 4.556 0.136 0.000 0.368 97 H C -1.726 173.555 175.328 -0.077 0.000 1.185 97 H CA -0.637 55.337 56.048 -0.123 0.000 1.160 97 H CB 1.678 31.358 29.762 -0.137 0.000 1.820 97 H HN 0.534 nan 8.280 nan 0.000 0.547 98 Y N 0.190 120.040 120.300 -0.751 0.000 2.545 98 Y HA 0.283 4.914 4.550 0.136 0.000 0.348 98 Y C -0.108 175.366 175.900 -0.710 0.000 1.002 98 Y CA -1.337 56.454 58.100 -0.515 0.000 1.039 98 Y CB 0.580 38.813 38.460 -0.379 0.000 1.271 98 Y HN 0.349 nan 8.280 nan 0.000 0.467 99 D N 2.409 122.713 120.400 -0.159 0.000 2.864 99 D HA -0.012 4.711 4.640 0.139 0.000 0.220 99 D C -1.395 174.826 176.300 -0.131 0.000 1.053 99 D CA 1.057 55.020 54.000 -0.062 0.000 1.360 99 D CB -1.067 39.768 40.800 0.058 0.000 1.162 99 D HN 0.301 nan 8.370 nan 0.000 0.454 100 F N 0.638 120.564 119.950 -0.040 0.000 2.347 100 F HA 0.208 4.814 4.527 0.131 0.000 0.366 100 F C 1.164 176.952 175.800 -0.019 0.000 1.107 100 F CA -1.590 56.325 58.000 -0.142 0.000 1.058 100 F CB 1.171 40.014 39.000 -0.261 0.000 1.236 100 F HN -0.107 nan 8.300 nan 0.000 0.456 101 D N 0.390 120.842 120.400 0.087 0.000 2.355 101 D HA 0.100 4.824 4.640 0.139 0.000 0.206 101 D C 0.029 176.376 176.300 0.079 0.000 1.010 101 D CA 0.542 54.592 54.000 0.085 0.000 0.875 101 D CB 0.345 41.155 40.800 0.017 0.000 0.966 101 D HN 0.150 nan 8.370 nan 0.000 0.512 102 V N 0.516 120.410 119.914 -0.034 0.000 2.638 102 V HA 0.450 4.653 4.120 0.139 0.000 0.306 102 V C -1.419 174.641 176.094 -0.057 0.000 1.052 102 V CA -0.930 61.363 62.300 -0.011 0.000 0.885 102 V CB 1.902 33.618 31.823 -0.178 0.000 0.999 102 V HN 0.033 nan 8.190 nan 0.000 0.424 103 W N 1.818 123.067 121.300 -0.086 0.000 2.781 103 W HA 0.786 5.536 4.660 0.151 0.000 0.345 103 W C 0.631 177.135 176.519 -0.025 0.000 1.085 103 W CA -0.467 56.822 57.345 -0.095 0.000 1.198 103 W CB 1.748 31.096 29.460 -0.186 0.000 1.423 103 W HN 0.779 nan 8.180 nan 0.000 0.532 104 G N 0.140 109.110 108.800 0.283 0.000 2.543 104 G HA2 0.476 4.519 3.960 0.139 0.000 0.290 104 G HA3 0.476 4.519 3.960 0.139 0.000 0.290 104 G C 0.471 175.583 174.900 0.354 0.000 1.310 104 G CA -0.119 45.128 45.100 0.246 0.000 1.025 104 G HN 0.678 nan 8.290 nan 0.000 0.502 105 A N -1.732 121.258 122.820 0.283 0.000 2.123 105 A HA 0.550 4.954 4.320 0.139 0.000 0.214 105 A C 1.421 179.231 177.584 0.376 0.000 1.152 105 A CA 1.455 53.667 52.037 0.292 0.000 0.728 105 A CB -0.802 18.297 19.000 0.164 0.000 0.814 105 A HN 2.526 nan 8.150 nan 0.000 0.464 106 G N -2.369 106.605 108.800 0.290 0.000 2.663 106 G HA2 0.236 4.280 3.960 0.139 0.000 0.686 106 G HA3 0.236 4.280 3.960 0.139 0.000 0.686 106 G C -0.376 174.509 174.900 -0.026 0.000 1.246 106 G CA -0.153 44.903 45.100 -0.075 0.000 0.795 106 G HN 1.055 nan 8.290 nan 0.000 0.627 107 T N -0.481 114.049 114.554 -0.040 0.000 2.921 107 T HA 0.664 5.098 4.350 0.139 0.000 0.297 107 T C 0.148 174.855 174.700 0.011 0.000 1.013 107 T CA 0.627 62.736 62.100 0.014 0.000 0.990 107 T CB 1.497 70.399 68.868 0.057 0.000 1.023 107 T HN 1.651 nan 8.240 nan 0.000 0.447 108 S N 3.197 118.899 115.700 0.004 0.000 2.523 108 S HA 0.631 5.185 4.470 0.139 0.000 0.275 108 S C -0.496 174.129 174.600 0.042 0.000 1.281 108 S CA -0.459 57.759 58.200 0.029 0.000 1.050 108 S CB 0.246 63.452 63.200 0.010 0.000 0.937 108 S HN 0.591 nan 8.310 nan 0.000 0.492 109 V N 5.033 125.009 119.914 0.102 0.000 2.487 109 V HA 0.515 4.718 4.120 0.139 0.000 0.298 109 V C -0.288 175.873 176.094 0.112 0.000 1.028 109 V CA -0.597 61.742 62.300 0.064 0.000 0.860 109 V CB 2.095 33.926 31.823 0.013 0.000 0.991 109 V HN 0.955 nan 8.190 nan 0.000 0.427 110 T N 4.136 118.745 114.554 0.092 0.000 2.847 110 T HA 0.465 4.899 4.350 0.139 0.000 0.291 110 T C -0.510 174.273 174.700 0.139 0.000 0.998 110 T CA -0.389 61.794 62.100 0.139 0.000 0.967 110 T CB 1.505 70.469 68.868 0.161 0.000 0.954 110 T HN 0.304 nan 8.240 nan 0.000 0.441 111 V N 3.342 123.335 119.914 0.132 0.000 2.333 111 V HA 0.761 4.964 4.120 0.139 0.000 0.274 111 V C 0.151 176.305 176.094 0.099 0.000 1.028 111 V CA -0.349 62.011 62.300 0.100 0.000 0.851 111 V CB 0.985 32.858 31.823 0.083 0.000 1.000 111 V HN 0.918 nan 8.190 nan 0.000 0.456 112 S N 2.950 118.703 115.700 0.088 0.000 2.537 112 S HA 0.388 4.941 4.470 0.139 0.000 0.271 112 S C 0.577 175.145 174.600 -0.053 0.000 1.148 112 S CA -0.260 57.950 58.200 0.018 0.000 0.868 112 S CB 2.309 65.548 63.200 0.064 0.000 1.115 112 S HN 0.549 nan 8.310 nan 0.000 0.461 113 S N 1.787 117.415 115.700 -0.119 0.000 2.528 113 S HA 0.326 4.879 4.470 0.139 0.000 0.219 113 S C 0.950 175.424 174.600 -0.211 0.000 0.985 113 S CA 0.354 58.482 58.200 -0.121 0.000 0.914 113 S CB -0.159 62.983 63.200 -0.098 0.000 0.776 113 S HN 0.980 nan 8.310 nan 0.000 0.526 114 A N 2.880 125.448 122.820 -0.420 0.000 2.466 114 A HA 0.329 4.732 4.320 0.139 0.000 0.238 114 A C 0.476 177.758 177.584 -0.503 0.000 1.074 114 A CA -0.150 51.499 52.037 -0.646 0.000 0.774 114 A CB 0.210 18.433 19.000 -1.295 0.000 1.015 114 A HN 0.471 nan 8.150 nan 0.000 0.498 115 K N 0.919 121.173 120.400 -0.244 0.000 2.221 115 K HA 0.540 4.944 4.320 0.139 0.000 0.243 115 K C -0.674 176.067 176.600 0.236 0.000 0.968 115 K CA -0.637 55.667 56.287 0.028 0.000 0.846 115 K CB 0.722 33.238 32.500 0.026 0.000 1.141 115 K HN 0.438 nan 8.250 nan 0.000 0.434 116 T N 2.132 116.886 114.554 0.333 0.000 2.866 116 T HA 0.032 4.465 4.350 0.139 0.000 0.293 116 T C -0.483 174.393 174.700 0.293 0.000 1.005 116 T CA 0.490 62.814 62.100 0.374 0.000 1.162 116 T CB -0.095 68.908 68.868 0.225 0.000 0.968 116 T HN 0.521 nan 8.240 nan 0.000 0.530 117 T N 6.681 121.453 114.554 0.365 0.000 2.949 117 T HA 0.398 4.831 4.350 0.139 0.000 0.300 117 T C -2.534 172.307 174.700 0.235 0.000 0.988 117 T CA -1.168 61.081 62.100 0.248 0.000 0.993 117 T CB 1.882 70.868 68.868 0.198 0.000 0.984 117 T HN 0.322 nan 8.240 nan 0.000 0.442 118 P HA 0.235 nan 4.420 nan 0.000 0.270 118 P C -2.698 174.609 177.300 0.013 0.000 1.223 118 P CA -1.237 61.934 63.100 0.118 0.000 0.785 118 P CB -0.106 31.657 31.700 0.104 0.000 0.923 119 P HA 0.178 nan 4.420 nan 0.000 0.282 119 P C -0.624 176.618 177.300 -0.098 0.000 1.259 119 P CA -0.385 62.682 63.100 -0.056 0.000 0.826 119 P CB 0.833 32.430 31.700 -0.172 0.000 1.064 120 S N 0.377 115.997 115.700 -0.134 0.000 2.442 120 S HA 0.375 4.928 4.470 0.139 0.000 0.297 120 S C -0.116 174.160 174.600 -0.540 0.000 1.131 120 S CA -0.543 57.451 58.200 -0.344 0.000 1.092 120 S CB 0.535 63.545 63.200 -0.318 0.000 0.998 120 S HN 0.186 nan 8.310 nan 0.000 0.478 121 V N 4.976 124.553 119.914 -0.561 0.000 2.384 121 V HA 0.443 4.647 4.120 0.139 0.000 0.287 121 V C -1.329 174.479 176.094 -0.477 0.000 1.020 121 V CA -0.663 61.386 62.300 -0.419 0.000 0.850 121 V CB 0.520 32.205 31.823 -0.229 0.000 0.987 121 V HN 0.765 nan 8.190 nan 0.000 0.436 122 Y N 6.021 126.335 120.300 0.023 0.000 2.393 122 Y HA 0.570 5.204 4.550 0.139 0.000 0.341 122 Y C -2.189 173.739 175.900 0.046 0.000 0.988 122 Y CA -3.219 54.901 58.100 0.034 0.000 1.078 122 Y CB 1.940 40.424 38.460 0.040 0.000 1.203 122 Y HN 0.414 nan 8.280 nan 0.000 0.453 123 P HA 0.257 nan 4.420 nan 0.000 0.279 123 P C -1.003 176.395 177.300 0.164 0.000 1.239 123 P CA -0.171 63.031 63.100 0.170 0.000 0.789 123 P CB 1.503 33.297 31.700 0.157 0.000 0.933 124 L N 2.487 123.799 121.223 0.149 0.000 2.295 124 L HA 0.659 5.082 4.340 0.139 0.000 0.281 124 L C 0.281 177.180 176.870 0.048 0.000 1.018 124 L CA -0.597 54.304 54.840 0.102 0.000 0.841 124 L CB 1.412 43.532 42.059 0.102 0.000 1.218 124 L HN 0.403 nan 8.230 nan 0.000 0.424 125 A N 5.163 128.017 122.820 0.057 0.000 2.401 125 A HA 0.934 5.337 4.320 0.139 0.000 0.310 125 A C -2.498 175.124 177.584 0.063 0.000 1.075 125 A CA -1.279 50.782 52.037 0.040 0.000 0.746 125 A CB 1.220 20.337 19.000 0.194 0.000 1.277 125 A HN 0.466 nan 8.150 nan 0.000 0.425 126 P HA 0.282 nan 4.420 nan 0.000 0.272 126 P C 0.402 177.772 177.300 0.117 0.000 1.223 126 P CA 0.092 63.236 63.100 0.073 0.000 0.784 126 P CB 0.681 32.422 31.700 0.067 0.000 0.923 127 G N 0.718 109.566 108.800 0.081 0.000 2.299 127 G HA2 0.026 4.069 3.960 0.139 0.000 0.256 127 G HA3 0.026 4.069 3.960 0.139 0.000 0.256 127 G C 1.085 176.040 174.900 0.092 0.000 1.259 127 G CA -0.162 44.984 45.100 0.076 0.000 0.943 127 G HN 0.544 nan 8.290 nan 0.000 0.479 128 S N 2.039 117.798 115.700 0.099 0.000 2.469 128 S HA -0.038 4.515 4.470 0.139 0.000 0.238 128 S C 2.442 177.077 174.600 0.057 0.000 0.998 128 S CA 1.331 59.586 58.200 0.091 0.000 0.957 128 S CB -0.099 63.139 63.200 0.064 0.000 0.764 128 S HN 0.846 nan 8.310 nan 0.000 0.514 129 A N 0.378 123.225 122.820 0.046 0.000 2.169 129 A HA 0.632 5.035 4.320 0.139 0.000 0.212 129 A C 1.150 178.754 177.584 0.033 0.000 1.153 129 A CA 0.645 52.701 52.037 0.032 0.000 0.756 129 A CB -0.565 18.450 19.000 0.025 0.000 0.813 129 A HN 0.627 nan 8.150 nan 0.000 0.471 134 S N 1.338 117.050 115.700 0.020 0.000 2.470 134 S HA 0.265 4.818 4.470 0.139 0.000 0.225 134 S C 0.759 175.372 174.600 0.021 0.000 1.006 134 S CA 0.260 58.472 58.200 0.020 0.000 0.934 134 S CB 0.219 63.426 63.200 0.013 0.000 0.778 134 S HN 0.526 nan 8.310 nan 0.000 0.517 135 M N 1.253 120.862 119.600 0.015 0.000 2.530 135 M HA 0.590 5.153 4.480 0.139 0.000 0.307 135 M C -1.516 174.785 176.300 0.003 0.000 1.161 135 M CA -0.683 54.620 55.300 0.004 0.000 0.903 135 M CB 2.628 35.220 32.600 -0.013 0.000 1.711 135 M HN 0.027 nan 8.290 nan 0.000 0.451 136 V N 1.703 121.608 119.914 -0.015 0.000 2.604 136 V HA 0.609 4.812 4.120 0.139 0.000 0.305 136 V C -0.756 175.251 176.094 -0.145 0.000 1.043 136 V CA -0.100 62.173 62.300 -0.045 0.000 0.888 136 V CB 2.344 34.178 31.823 0.018 0.000 0.995 136 V HN 0.909 nan 8.190 nan 0.000 0.429 137 T N 8.119 122.582 114.554 -0.150 0.000 2.794 137 T HA 0.661 5.095 4.350 0.139 0.000 0.280 137 T C -0.437 174.107 174.700 -0.259 0.000 0.987 137 T CA -0.175 61.814 62.100 -0.185 0.000 0.993 137 T CB 0.909 69.724 68.868 -0.089 0.000 0.939 137 T HN 0.524 nan 8.240 nan 0.000 0.449 138 L N 1.650 122.663 121.223 -0.350 0.000 2.279 138 L HA 0.974 5.397 4.340 0.139 0.000 0.262 138 L C 0.579 177.335 176.870 -0.190 0.000 1.019 138 L CA -1.007 53.625 54.840 -0.347 0.000 0.823 138 L CB 2.235 43.966 42.059 -0.546 0.000 1.358 138 L HN 0.816 nan 8.230 nan 0.000 0.432 139 G N -0.810 108.019 108.800 0.048 0.000 2.600 139 G HA2 0.584 4.628 3.960 0.139 0.000 0.293 139 G HA3 0.584 4.628 3.960 0.139 0.000 0.293 139 G C -2.244 172.914 174.900 0.430 0.000 1.408 139 G CA -0.335 44.944 45.100 0.298 0.000 0.782 139 G HN 0.591 nan 8.290 nan 0.000 0.482 140 c N -0.536 118.301 118.600 0.395 0.000 2.686 140 c HA 0.697 5.350 4.570 0.139 0.000 0.318 140 c C -0.779 173.415 174.090 0.174 0.000 1.160 140 c CA -0.579 55.871 56.329 0.202 0.000 1.396 140 c CB 0.934 43.442 42.510 -0.003 0.000 1.924 140 c HN 0.799 nan 8.230 nan 0.000 0.471 141 L N 4.286 125.604 121.223 0.157 0.000 2.287 141 L HA 0.744 5.167 4.340 0.139 0.000 0.287 141 L C -0.679 176.252 176.870 0.103 0.000 1.022 141 L CA 0.087 55.028 54.840 0.168 0.000 0.814 141 L CB 1.373 43.570 42.059 0.231 0.000 1.217 141 L HN 0.505 nan 8.230 nan 0.000 0.420 142 V N 5.773 125.749 119.914 0.103 0.000 2.277 142 V HA 0.429 4.632 4.120 0.139 0.000 0.269 142 V C 0.033 176.243 176.094 0.195 0.000 1.036 142 V CA -0.632 61.708 62.300 0.067 0.000 0.821 142 V CB 0.689 32.528 31.823 0.027 0.000 1.052 142 V HN 0.752 nan 8.190 nan 0.000 0.462 143 K N 3.177 123.657 120.400 0.134 0.000 2.207 143 K HA 0.638 5.042 4.320 0.139 0.000 0.255 143 K C 0.731 177.416 176.600 0.142 0.000 0.941 143 K CA 0.098 56.484 56.287 0.165 0.000 0.825 143 K CB 1.651 34.274 32.500 0.205 0.000 1.119 143 K HN 0.877 nan 8.250 nan 0.000 0.430 144 G N 3.479 112.330 108.800 0.086 0.000 2.333 144 G HA2 -0.274 3.770 3.960 0.139 0.000 0.296 144 G HA3 -0.274 3.770 3.960 0.139 0.000 0.296 144 G C -0.756 174.195 174.900 0.084 0.000 1.059 144 G CA 1.013 46.139 45.100 0.043 0.000 1.050 144 G HN 0.651 nan 8.290 nan 0.000 0.508 145 Y N -1.933 118.400 120.300 0.054 0.000 2.621 145 Y HA 0.901 5.534 4.550 0.139 0.000 0.334 145 Y C -0.461 175.588 175.900 0.249 0.000 1.074 145 Y CA -3.200 54.896 58.100 -0.007 0.000 1.149 145 Y CB 1.529 39.797 38.460 -0.320 0.000 1.302 145 Y HN 0.568 nan 8.280 nan 0.000 0.501 146 F N 2.475 122.601 119.950 0.293 0.000 2.669 146 F HA 0.574 5.183 4.527 0.138 0.000 0.315 146 F C -3.135 172.942 175.800 0.462 0.000 1.109 146 F CA -1.751 56.472 58.000 0.372 0.000 1.028 146 F CB 2.136 41.256 39.000 0.199 0.000 1.287 146 F HN 0.484 nan 8.300 nan 0.000 0.452 147 P HA 0.280 nan 4.420 nan 0.000 0.314 147 P C -1.045 176.181 177.300 -0.123 0.000 1.306 147 P CA -0.267 62.315 63.100 -0.864 0.000 0.782 147 P CB 1.362 32.458 31.700 -1.007 0.000 1.337 148 E N 0.142 120.140 120.200 -0.337 0.000 2.374 148 E HA 0.273 4.707 4.350 0.139 0.000 0.260 148 E C -1.687 174.836 176.600 -0.129 0.000 1.101 148 E CA -0.900 55.366 56.400 -0.224 0.000 0.907 148 E CB -0.019 29.431 29.700 -0.417 0.000 1.014 148 E HN 0.449 nan 8.360 nan 0.000 0.427 149 P HA 0.408 nan 4.420 nan 0.000 0.310 149 P C -1.062 176.197 177.300 -0.069 0.000 1.292 149 P CA -0.589 62.467 63.100 -0.073 0.000 0.861 149 P CB 1.310 32.961 31.700 -0.081 0.000 1.337 150 V N -4.366 115.449 119.914 -0.166 0.000 2.962 150 V HA 0.753 4.957 4.120 0.139 0.000 0.313 150 V C -0.422 175.580 176.094 -0.154 0.000 1.099 150 V CA -0.515 61.636 62.300 -0.248 0.000 0.971 150 V CB 1.442 32.924 31.823 -0.568 0.000 1.028 150 V HN 0.523 nan 8.190 nan 0.000 0.430 151 T N 2.283 116.755 114.554 -0.137 0.000 2.829 151 T HA 0.740 5.173 4.350 0.139 0.000 0.280 151 T C -0.720 173.904 174.700 -0.127 0.000 0.999 151 T CA -0.392 61.646 62.100 -0.104 0.000 0.983 151 T CB 1.681 70.498 68.868 -0.086 0.000 0.968 151 T HN 0.742 nan 8.240 nan 0.000 0.446 152 V N 3.591 123.439 119.914 -0.111 0.000 2.531 152 V HA 0.760 4.964 4.120 0.139 0.000 0.301 152 V C 0.143 176.143 176.094 -0.156 0.000 1.034 152 V CA -0.866 61.332 62.300 -0.171 0.000 0.865 152 V CB 1.875 33.611 31.823 -0.145 0.000 0.995 152 V HN 1.110 nan 8.190 nan 0.000 0.424 153 T N -0.046 114.358 114.554 -0.250 0.000 2.901 153 T HA 0.740 5.173 4.350 0.139 0.000 0.293 153 T C -1.492 173.002 174.700 -0.343 0.000 1.084 153 T CA -0.723 61.286 62.100 -0.152 0.000 1.008 153 T CB 1.931 70.757 68.868 -0.069 0.000 1.170 153 T HN 0.441 nan 8.240 nan 0.000 0.509 154 W N 0.941 122.225 121.300 -0.025 0.000 2.587 154 W HA 0.558 5.301 4.660 0.139 0.000 0.324 154 W C 0.047 176.558 176.519 -0.012 0.000 1.040 154 W CA -0.330 57.003 57.345 -0.020 0.000 1.222 154 W CB 0.918 30.360 29.460 -0.030 0.000 1.381 154 W HN 0.822 nan 8.180 nan 0.000 0.483 155 N N 1.851 120.656 118.700 0.175 0.000 2.727 155 N HA -0.239 4.584 4.740 0.139 0.000 0.249 155 N C 0.157 175.704 175.510 0.061 0.000 1.048 155 N CA 1.586 54.704 53.050 0.113 0.000 0.714 155 N CB -1.673 36.896 38.487 0.136 0.000 0.959 155 N HN 0.508 nan 8.380 nan 0.000 0.544 156 S N -2.648 113.064 115.700 0.019 0.000 3.581 156 S HA -0.147 4.407 4.470 0.139 0.000 0.354 156 S C 1.446 176.055 174.600 0.015 0.000 1.059 156 S CA 1.788 59.988 58.200 0.000 0.000 1.060 156 S CB -1.503 61.698 63.200 0.001 0.000 0.908 156 S HN 1.579 nan 8.310 nan 0.000 0.475 157 G N -0.315 108.507 108.800 0.038 0.000 2.268 157 G HA2 -0.360 3.683 3.960 0.139 0.000 0.240 157 G HA3 -0.360 3.683 3.960 0.139 0.000 0.240 157 G C 0.981 175.911 174.900 0.049 0.000 1.010 157 G CA 0.775 45.900 45.100 0.042 0.000 0.618 157 G HN 1.637 nan 8.290 nan 0.000 0.516 158 S N -0.792 114.939 115.700 0.051 0.000 2.469 158 S HA 0.277 4.831 4.470 0.139 0.000 0.238 158 S C 0.917 175.547 174.600 0.050 0.000 0.998 158 S CA 1.393 59.620 58.200 0.044 0.000 0.957 158 S CB 0.222 63.448 63.200 0.043 0.000 0.764 158 S HN 1.062 nan 8.310 nan 0.000 0.514 159 L N 2.478 123.749 121.223 0.080 0.000 2.313 159 L HA 0.518 4.941 4.340 0.139 0.000 0.273 159 L C 0.722 177.631 176.870 0.065 0.000 1.028 159 L CA -0.067 54.814 54.840 0.068 0.000 0.871 159 L CB 1.226 43.349 42.059 0.106 0.000 1.242 159 L HN 0.254 nan 8.230 nan 0.000 0.434 160 S N -0.098 115.611 115.700 0.015 0.000 2.539 160 S HA 0.264 4.817 4.470 0.139 0.000 0.226 160 S C 0.711 175.279 174.600 -0.053 0.000 1.054 160 S CA -0.196 58.005 58.200 0.001 0.000 0.910 160 S CB 0.102 63.303 63.200 0.002 0.000 0.818 160 S HN 0.462 nan 8.310 nan 0.000 0.490 161 S N 1.275 116.934 115.700 -0.069 0.000 2.565 161 S HA 0.573 5.126 4.470 0.139 0.000 0.274 161 S C 1.091 175.594 174.600 -0.161 0.000 1.309 161 S CA 0.118 58.258 58.200 -0.101 0.000 1.043 161 S CB 0.794 63.951 63.200 -0.073 0.000 0.939 161 S HN 1.171 nan 8.310 nan 0.000 0.504 162 G N 1.164 109.838 108.800 -0.210 0.000 2.143 162 G HA2 -0.213 3.830 3.960 0.139 0.000 0.248 162 G HA3 -0.213 3.830 3.960 0.139 0.000 0.248 162 G C -0.076 174.580 174.900 -0.407 0.000 0.991 162 G CA 0.030 44.960 45.100 -0.282 0.000 0.689 162 G HN 0.673 nan 8.290 nan 0.000 0.522 163 V N 1.837 121.509 119.914 -0.403 0.000 2.472 163 V HA 0.620 4.823 4.120 0.139 0.000 0.290 163 V C -0.059 175.776 176.094 -0.431 0.000 1.037 163 V CA -0.929 61.147 62.300 -0.372 0.000 0.908 163 V CB 1.680 33.402 31.823 -0.168 0.000 0.985 163 V HN 0.346 nan 8.190 nan 0.000 0.454 164 H N 2.031 121.008 119.070 -0.154 0.000 2.658 164 H HA 0.468 5.107 4.556 0.139 0.000 0.337 164 H C -0.552 174.569 175.328 -0.345 0.000 1.009 164 H CA -0.388 55.471 56.048 -0.315 0.000 1.231 164 H CB 2.109 31.600 29.762 -0.452 0.000 1.508 164 H HN 0.547 nan 8.280 nan 0.000 0.517 165 T N 4.887 119.319 114.554 -0.204 0.000 2.770 165 T HA 0.329 4.763 4.350 0.139 0.000 0.283 165 T C 0.076 174.641 174.700 -0.225 0.000 0.988 165 T CA -0.542 61.504 62.100 -0.091 0.000 0.957 165 T CB 0.233 69.122 68.868 0.034 0.000 0.930 165 T HN 0.175 nan 8.240 nan 0.000 0.443 166 F N 3.688 123.707 119.950 0.115 0.000 2.384 166 F HA 0.404 5.014 4.527 0.139 0.000 0.338 166 F C -1.764 174.087 175.800 0.086 0.000 1.103 166 F CA -2.467 55.585 58.000 0.087 0.000 1.157 166 F CB 0.155 39.201 39.000 0.077 0.000 1.167 166 F HN 0.322 nan 8.300 nan 0.000 0.529 167 P HA 0.128 nan 4.420 nan 0.000 0.268 167 P C -0.769 176.647 177.300 0.194 0.000 1.205 167 P CA -0.232 62.967 63.100 0.166 0.000 0.771 167 P CB 0.497 32.276 31.700 0.133 0.000 0.858 168 A N 2.878 125.806 122.820 0.180 0.000 2.483 168 A HA 0.324 4.728 4.320 0.139 0.000 0.238 168 A C -0.170 177.559 177.584 0.241 0.000 1.070 168 A CA 0.159 52.331 52.037 0.226 0.000 0.770 168 A CB -0.024 19.099 19.000 0.205 0.000 1.008 168 A HN 0.390 nan 8.150 nan 0.000 0.497 169 V N 2.976 123.023 119.914 0.222 0.000 2.588 169 V HA 0.303 4.506 4.120 0.139 0.000 0.304 169 V C -0.473 175.663 176.094 0.071 0.000 1.042 169 V CA -0.573 61.815 62.300 0.147 0.000 0.877 169 V CB 1.542 33.414 31.823 0.082 0.000 0.996 169 V HN 0.827 nan 8.190 nan 0.000 0.425 170 L N 4.790 125.997 121.223 -0.028 0.000 2.313 170 L HA 0.452 4.875 4.340 0.139 0.000 0.282 170 L C -0.027 176.744 176.870 -0.165 0.000 1.092 170 L CA 0.785 55.458 54.840 -0.278 0.000 0.831 170 L CB 0.784 42.635 42.059 -0.347 0.000 1.159 170 L HN 0.839 nan 8.230 nan 0.000 0.442 171 Q N 3.766 123.462 119.800 -0.175 0.000 2.290 171 Q HA 0.327 4.750 4.340 0.139 0.000 0.269 171 Q C -0.387 175.541 176.000 -0.119 0.000 1.016 171 Q CA -0.410 55.328 55.803 -0.109 0.000 0.754 171 Q CB 1.266 29.963 28.738 -0.067 0.000 1.247 171 Q HN 0.746 nan 8.270 nan 0.000 0.451 172 S N 4.529 120.167 115.700 -0.104 0.000 3.628 172 S HA -0.176 4.377 4.470 0.139 0.000 0.373 172 S C -0.041 174.475 174.600 -0.140 0.000 0.968 172 S CA 1.112 59.252 58.200 -0.100 0.000 1.215 172 S CB -1.108 62.048 63.200 -0.074 0.000 0.912 172 S HN 1.058 nan 8.310 nan 0.000 0.495 173 D N -2.014 118.278 120.400 -0.180 0.000 2.837 173 D HA -0.208 4.515 4.640 0.139 0.000 0.195 173 D C 0.028 176.156 176.300 -0.286 0.000 1.033 173 D CA 1.823 55.675 54.000 -0.246 0.000 1.021 173 D CB -0.745 39.904 40.800 -0.252 0.000 1.101 173 D HN 0.586 nan 8.370 nan 0.000 0.431 174 L N 0.261 121.343 121.223 -0.236 0.000 2.342 174 L HA 0.462 4.885 4.340 0.139 0.000 0.271 174 L C 0.065 176.746 176.870 -0.314 0.000 1.008 174 L CA -0.967 53.762 54.840 -0.185 0.000 0.818 174 L CB 1.202 43.207 42.059 -0.089 0.000 1.296 174 L HN -0.196 nan 8.230 nan 0.000 0.427 175 Y N 0.192 120.290 120.300 -0.336 0.000 2.301 175 Y HA 0.428 5.061 4.550 0.138 0.000 0.325 175 Y C 0.501 176.051 175.900 -0.582 0.000 1.203 175 Y CA -0.141 57.635 58.100 -0.539 0.000 1.255 175 Y CB 1.667 39.588 38.460 -0.900 0.000 1.232 175 Y HN 0.402 nan 8.280 nan 0.000 0.501 176 T N 4.191 118.709 114.554 -0.061 0.000 2.912 176 T HA 0.628 5.062 4.350 0.139 0.000 0.299 176 T C -1.527 173.292 174.700 0.199 0.000 1.052 176 T CA -0.704 61.446 62.100 0.083 0.000 0.996 176 T CB 1.267 70.175 68.868 0.067 0.000 1.070 176 T HN 0.573 nan 8.240 nan 0.000 0.465 177 L N 2.204 123.597 121.223 0.282 0.000 2.415 177 L HA 0.896 5.319 4.340 0.139 0.000 0.256 177 L C -1.063 175.944 176.870 0.227 0.000 1.010 177 L CA -0.450 54.551 54.840 0.270 0.000 0.826 177 L CB 2.119 44.369 42.059 0.319 0.000 1.405 177 L HN 0.815 nan 8.230 nan 0.000 0.410 178 S N 1.165 117.024 115.700 0.266 0.000 2.595 178 S HA 0.822 5.375 4.470 0.139 0.000 0.281 178 S C -1.024 173.840 174.600 0.440 0.000 1.117 178 S CA -0.662 57.706 58.200 0.281 0.000 0.873 178 S CB 1.793 65.100 63.200 0.179 0.000 1.108 178 S HN 0.738 nan 8.310 nan 0.000 0.477 179 S N 0.669 116.623 115.700 0.423 0.000 2.548 179 S HA 0.788 5.341 4.470 0.139 0.000 0.276 179 S C -0.940 173.968 174.600 0.514 0.000 1.129 179 S CA -0.373 58.121 58.200 0.489 0.000 0.931 179 S CB 1.319 64.806 63.200 0.478 0.000 1.068 179 S HN 1.477 nan 8.310 nan 0.000 0.480 180 S N 2.432 118.356 115.700 0.374 0.000 2.566 180 S HA 0.874 5.427 4.470 0.139 0.000 0.298 180 S C -1.017 173.443 174.600 -0.234 0.000 1.083 180 S CA -0.746 57.532 58.200 0.130 0.000 0.978 180 S CB 1.618 64.964 63.200 0.243 0.000 1.073 180 S HN 1.062 nan 8.310 nan 0.000 0.491 181 V N 1.617 121.199 119.914 -0.555 0.000 2.733 181 V HA 0.701 4.905 4.120 0.139 0.000 0.306 181 V C -1.114 174.689 176.094 -0.485 0.000 1.084 181 V CA -0.113 61.736 62.300 -0.752 0.000 0.905 181 V CB 2.258 33.172 31.823 -1.516 0.000 1.010 181 V HN 1.142 nan 8.190 nan 0.000 0.424 182 T N 6.198 120.548 114.554 -0.340 0.000 2.779 182 T HA 0.717 5.150 4.350 0.139 0.000 0.280 182 T C -0.520 174.065 174.700 -0.192 0.000 0.987 182 T CA -0.305 61.661 62.100 -0.224 0.000 0.966 182 T CB 1.328 70.117 68.868 -0.133 0.000 0.933 182 T HN 1.093 nan 8.240 nan 0.000 0.442 183 V N 1.490 121.312 119.914 -0.154 0.000 3.102 183 V HA 0.794 4.997 4.120 0.139 0.000 0.312 183 V C -3.134 172.944 176.094 -0.027 0.000 1.135 183 V CA -3.432 58.815 62.300 -0.088 0.000 1.022 183 V CB 1.700 33.476 31.823 -0.077 0.000 1.056 183 V HN 0.456 nan 8.190 nan 0.000 0.436 184 P HA 0.248 nan 4.420 nan 0.000 0.268 184 P C 0.734 178.072 177.300 0.063 0.000 1.205 184 P CA 0.312 63.426 63.100 0.023 0.000 0.771 184 P CB 0.882 32.594 31.700 0.020 0.000 0.858 185 S N 1.213 116.953 115.700 0.066 0.000 2.442 185 S HA -0.134 4.419 4.470 0.139 0.000 0.236 185 S C 1.720 176.377 174.600 0.094 0.000 1.007 185 S CA 1.628 59.890 58.200 0.103 0.000 0.965 185 S CB -0.686 62.562 63.200 0.079 0.000 0.773 185 S HN 0.652 nan 8.310 nan 0.000 0.504 186 S N 1.120 116.858 115.700 0.063 0.000 2.522 186 S HA -0.057 4.496 4.470 0.139 0.000 0.227 186 S C 1.759 176.391 174.600 0.053 0.000 0.986 186 S CA 1.079 59.306 58.200 0.045 0.000 0.929 186 S CB -0.572 62.646 63.200 0.029 0.000 0.769 186 S HN 0.680 nan 8.310 nan 0.000 0.529 187 T N -3.873 110.732 114.554 0.085 0.000 3.023 187 T HA 0.200 4.634 4.350 0.139 0.000 0.249 187 T C -0.041 174.759 174.700 0.166 0.000 1.050 187 T CA -0.430 61.730 62.100 0.100 0.000 1.088 187 T CB -0.326 68.598 68.868 0.094 0.000 0.946 187 T HN 0.535 nan 8.240 nan 0.000 0.480 188 W N 2.191 123.491 121.300 -0.001 0.000 2.632 188 W HA 0.562 5.306 4.660 0.139 0.000 0.328 188 W C -2.583 173.940 176.519 0.007 0.000 1.044 188 W CA -2.419 54.929 57.345 0.006 0.000 1.225 188 W CB 2.158 31.619 29.460 0.002 0.000 1.396 188 W HN -0.132 nan 8.180 nan 0.000 0.499 189 P HA -0.090 nan 4.420 nan 0.000 0.233 189 P C 1.499 178.554 177.300 -0.408 0.000 1.167 189 P CA 1.228 63.670 63.100 -1.096 0.000 0.770 189 P CB 0.421 31.481 31.700 -1.067 0.000 0.837 190 S N -0.156 115.423 115.700 -0.202 0.000 2.393 190 S HA -0.233 4.320 4.470 0.139 0.000 0.235 190 S C 1.019 175.594 174.600 -0.041 0.000 1.061 190 S CA 1.379 59.525 58.200 -0.091 0.000 1.129 190 S CB -0.682 62.497 63.200 -0.036 0.000 1.011 190 S HN 0.373 nan 8.310 nan 0.000 0.436 191 E N 0.435 120.647 120.200 0.019 0.000 2.248 191 E HA 0.326 4.760 4.350 0.139 0.000 0.272 191 E C -0.354 176.327 176.600 0.134 0.000 1.008 191 E CA -0.290 56.153 56.400 0.070 0.000 0.856 191 E CB 1.188 30.944 29.700 0.092 0.000 1.120 191 E HN 0.119 nan 8.360 nan 0.000 0.397 192 T N 1.806 116.439 114.554 0.132 0.000 2.889 192 T HA 0.363 4.796 4.350 0.139 0.000 0.291 192 T C -0.898 173.947 174.700 0.241 0.000 0.995 192 T CA -0.543 61.669 62.100 0.187 0.000 1.092 192 T CB 0.545 69.487 68.868 0.123 0.000 0.954 192 T HN 0.167 nan 8.240 nan 0.000 0.506 193 V N 5.031 125.140 119.914 0.324 0.000 2.487 193 V HA 0.585 4.789 4.120 0.139 0.000 0.298 193 V C 0.002 176.275 176.094 0.298 0.000 1.028 193 V CA -0.686 61.793 62.300 0.298 0.000 0.860 193 V CB 2.180 34.141 31.823 0.229 0.000 0.991 193 V HN 1.075 nan 8.190 nan 0.000 0.427 194 T N 3.227 117.944 114.554 0.272 0.000 2.893 194 T HA 0.434 4.868 4.350 0.139 0.000 0.293 194 T C -0.450 174.232 174.700 -0.029 0.000 1.027 194 T CA -0.469 61.711 62.100 0.132 0.000 0.988 194 T CB 1.412 70.319 68.868 0.065 0.000 1.043 194 T HN 0.963 nan 8.240 nan 0.000 0.461 195 c N 2.519 120.920 118.600 -0.332 0.000 2.355 195 c HA 0.784 5.437 4.570 0.139 0.000 0.332 195 c C -0.179 173.628 174.090 -0.470 0.000 1.255 195 c CA -1.185 54.628 56.329 -0.860 0.000 1.792 195 c CB -0.819 40.851 42.510 -1.400 0.000 2.300 195 c HN 0.898 nan 8.230 nan 0.000 0.515 196 N N 1.687 120.124 118.700 -0.438 0.000 2.424 196 N HA 0.636 5.460 4.740 0.139 0.000 0.271 196 N C -1.053 174.296 175.510 -0.268 0.000 0.985 196 N CA -0.499 52.394 53.050 -0.262 0.000 0.921 196 N CB 1.850 40.229 38.487 -0.179 0.000 1.149 196 N HN 0.653 nan 8.380 nan 0.000 0.492 197 V N 0.910 120.697 119.914 -0.212 0.000 2.540 197 V HA 0.842 5.045 4.120 0.139 0.000 0.302 197 V C -0.389 175.618 176.094 -0.145 0.000 1.035 197 V CA -0.847 61.336 62.300 -0.195 0.000 0.873 197 V CB 1.399 33.099 31.823 -0.205 0.000 0.992 197 V HN 0.797 nan 8.190 nan 0.000 0.428 198 A N 2.802 125.543 122.820 -0.133 0.000 2.356 198 A HA 0.724 5.127 4.320 0.139 0.000 0.310 198 A C -0.775 176.769 177.584 -0.067 0.000 1.075 198 A CA -0.495 51.487 52.037 -0.092 0.000 0.746 198 A CB 0.986 19.934 19.000 -0.086 0.000 1.221 198 A HN 1.009 nan 8.150 nan 0.000 0.443 199 H N 4.398 123.367 119.070 -0.168 0.000 2.791 199 H HA 0.284 4.924 4.556 0.139 0.000 0.272 199 H C -2.300 172.959 175.328 -0.115 0.000 1.188 199 H CA -1.918 54.020 56.048 -0.184 0.000 1.436 199 H CB 1.574 31.219 29.762 -0.195 0.000 1.467 199 H HN 0.378 nan 8.280 nan 0.000 0.500 200 P HA -0.200 nan 4.420 nan 0.000 0.216 200 P C 1.470 178.582 177.300 -0.314 0.000 1.154 200 P CA 2.020 64.981 63.100 -0.231 0.000 0.865 200 P CB 0.193 31.790 31.700 -0.171 0.000 0.789 201 A N -0.175 122.322 122.820 -0.538 0.000 1.948 201 A HA -0.205 4.198 4.320 0.139 0.000 0.220 201 A C 2.076 179.476 177.584 -0.306 0.000 1.177 201 A CA 2.485 54.256 52.037 -0.443 0.000 0.636 201 A CB -1.333 17.349 19.000 -0.530 0.000 0.815 201 A HN 0.385 nan 8.150 nan 0.000 0.449 202 S N -2.894 112.593 115.700 -0.354 0.000 2.663 202 S HA 0.354 4.907 4.470 0.139 0.000 0.243 202 S C 0.520 175.096 174.600 -0.041 0.000 1.009 202 S CA 0.752 58.911 58.200 -0.068 0.000 0.988 202 S CB -0.096 63.187 63.200 0.138 0.000 0.896 202 S HN 0.784 nan 8.310 nan 0.000 0.502 203 S N 0.820 116.467 115.700 -0.089 0.000 3.445 203 S HA -0.151 4.403 4.470 0.139 0.000 0.319 203 S C 0.320 174.902 174.600 -0.029 0.000 1.209 203 S CA 1.200 59.366 58.200 -0.057 0.000 0.934 203 S CB -2.384 60.793 63.200 -0.038 0.000 0.999 203 S HN 0.795 nan 8.310 nan 0.000 0.582 204 T N 2.492 117.042 114.554 -0.006 0.000 2.869 204 T HA 0.419 4.852 4.350 0.139 0.000 0.295 204 T C 0.192 174.879 174.700 -0.022 0.000 0.987 204 T CA -0.045 62.059 62.100 0.007 0.000 1.109 204 T CB 0.886 69.785 68.868 0.051 0.000 0.932 204 T HN 0.188 nan 8.240 nan 0.000 0.518 205 K N 2.560 122.939 120.400 -0.035 0.000 2.668 205 K HA 0.511 4.914 4.320 0.139 0.000 0.246 205 K C -1.475 175.091 176.600 -0.058 0.000 0.976 205 K CA -0.529 55.727 56.287 -0.052 0.000 0.902 205 K CB 1.969 34.441 32.500 -0.047 0.000 1.172 205 K HN 0.298 nan 8.250 nan 0.000 0.452 206 V N 2.654 122.520 119.914 -0.079 0.000 2.555 206 V HA 0.329 4.532 4.120 0.139 0.000 0.302 206 V C -0.741 175.293 176.094 -0.099 0.000 1.038 206 V CA -0.732 61.518 62.300 -0.083 0.000 0.887 206 V CB 1.928 33.692 31.823 -0.098 0.000 0.991 206 V HN 0.647 nan 8.190 nan 0.000 0.434 207 D N 3.892 124.246 120.400 -0.076 0.000 2.481 207 D HA 0.394 5.118 4.640 0.139 0.000 0.246 207 D C -0.595 175.671 176.300 -0.057 0.000 1.109 207 D CA -0.575 53.378 54.000 -0.078 0.000 0.845 207 D CB 2.338 43.108 40.800 -0.050 0.000 1.160 207 D HN 0.291 nan 8.370 nan 0.000 0.534 208 K N 1.991 122.347 120.400 -0.073 0.000 2.394 208 K HA 0.203 4.606 4.320 0.139 0.000 0.260 208 K C -0.495 176.114 176.600 0.016 0.000 0.967 208 K CA -0.739 55.531 56.287 -0.027 0.000 0.855 208 K CB 1.236 33.712 32.500 -0.041 0.000 1.101 208 K HN 0.126 nan 8.250 nan 0.000 0.433 209 K N 4.858 125.294 120.400 0.059 0.000 2.270 209 K HA 0.206 4.609 4.320 0.139 0.000 0.276 209 K C -0.411 176.288 176.600 0.165 0.000 1.023 209 K CA -0.474 55.881 56.287 0.114 0.000 0.955 209 K CB 0.523 33.087 32.500 0.107 0.000 0.975 209 K HN 0.501 nan 8.250 nan 0.000 0.471 210 I N 6.441 127.159 120.570 0.246 0.000 2.291 210 I HA 0.109 4.362 4.170 0.139 0.000 0.290 210 I C -0.019 176.363 176.117 0.442 0.000 1.050 210 I CA -0.596 60.881 61.300 0.295 0.000 1.245 210 I CB 0.432 38.577 38.000 0.242 0.000 1.405 210 I HN 0.372 nan 8.210 nan 0.000 0.478 211 V N 6.277 126.396 119.914 0.341 0.000 2.547 211 V HA 0.684 4.887 4.120 0.139 0.000 0.299 211 V C -2.324 173.961 176.094 0.319 0.000 1.040 211 V CA -2.047 60.427 62.300 0.291 0.000 0.913 211 V CB 1.424 33.334 31.823 0.145 0.000 0.992 211 V HN 0.503 nan 8.190 nan 0.000 0.449 212 P HA 0.364 nan 4.420 nan 0.000 0.269 212 P C -0.778 176.581 177.300 0.099 0.000 1.215 212 P CA -0.099 63.067 63.100 0.110 0.000 0.780 212 P CB 0.593 32.138 31.700 -0.258 0.000 0.898 213 R N -0.412 120.161 120.500 0.121 0.000 2.728 213 R HA 0.391 4.814 4.340 0.139 0.000 0.259 213 R C -1.648 174.698 176.300 0.076 0.000 1.057 213 R CA -0.860 55.289 56.100 0.082 0.000 0.908 213 R CB 0.613 30.967 30.300 0.090 0.000 1.259 213 R HN 0.215 nan 8.270 nan 0.000 0.472 214 D N 1.607 122.037 120.400 0.050 0.000 2.264 214 D HA 0.301 5.025 4.640 0.139 0.000 0.249 214 D C 0.718 177.042 176.300 0.040 0.000 1.070 214 D CA -0.152 53.874 54.000 0.043 0.000 0.912 214 D CB 1.458 42.275 40.800 0.028 0.000 1.193 214 D HN 0.672 nan 8.370 nan 0.000 0.427 215 C N 0.000 119.322 119.300 0.036 0.000 2.653 215 C HA 0.000 4.543 4.460 0.139 0.000 0.325 215 C CA 0.000 59.035 59.018 0.028 0.000 1.963 215 C CB 0.000 27.756 27.740 0.026 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568