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 1flr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLDETGGG LVQPGRPMKL ScVASGFTFS DYWMNWVRQS PEKGLEWVAQ DATA SEQUENCE IRNKPYNYET YYSDSVKGRF TISRDDXXSS VYLQMNNLRV EDMGIYYcTG DATA SEQUENCE SYYGMDYWGQ GTSVTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR 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 0.000 176.618 176.600 0.029 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 V N 1.643 121.556 119.914 -0.002 0.000 2.546 2 V HA 0.416 3.329 4.120 -2.011 0.000 0.284 2 V C 0.061 176.197 176.094 0.070 0.000 1.050 2 V CA 0.003 62.276 62.300 -0.046 0.000 0.981 2 V CB 1.296 32.806 31.823 -0.521 0.000 0.990 2 V HN -0.007 nan 8.190 nan 0.000 0.474 3 K N 5.094 125.568 120.400 0.123 0.000 2.482 3 K HA 0.643 3.757 4.320 -2.011 0.000 0.251 3 K C -1.687 174.998 176.600 0.142 0.000 0.936 3 K CA -0.607 55.748 56.287 0.114 0.000 0.791 3 K CB 2.374 34.913 32.500 0.066 0.000 1.213 3 K HN 0.384 nan 8.250 nan 0.000 0.428 4 L N 2.160 123.465 121.223 0.138 0.000 2.409 4 L HA 0.427 3.560 4.340 -2.011 0.000 0.272 4 L C -0.983 175.948 176.870 0.103 0.000 0.980 4 L CA -0.429 54.483 54.840 0.120 0.000 0.826 4 L CB 1.944 44.082 42.059 0.132 0.000 1.268 4 L HN 0.399 nan 8.230 nan 0.000 0.407 5 D N 1.982 122.427 120.400 0.076 0.000 2.386 5 D HA 0.374 3.807 4.640 -2.011 0.000 0.247 5 D C -0.686 175.666 176.300 0.086 0.000 1.336 5 D CA -0.496 53.553 54.000 0.081 0.000 0.976 5 D CB 1.594 42.430 40.800 0.061 0.000 1.257 5 D HN 0.365 nan 8.370 nan 0.000 0.570 6 E N 0.321 120.597 120.200 0.126 0.000 2.314 6 E HA 0.726 3.869 4.350 -2.011 0.000 0.262 6 E C 0.462 177.147 176.600 0.141 0.000 1.093 6 E CA -0.677 55.839 56.400 0.193 0.000 0.908 6 E CB 1.114 31.004 29.700 0.317 0.000 1.091 6 E HN 0.342 nan 8.360 nan 0.000 0.425 7 T N -3.173 111.465 114.554 0.140 0.000 2.802 7 T HA 0.584 3.727 4.350 -2.011 0.000 0.311 7 T C 0.277 175.000 174.700 0.038 0.000 1.405 7 T CA -0.473 61.672 62.100 0.075 0.000 1.016 7 T CB 1.387 70.290 68.868 0.057 0.000 1.352 7 T HN 1.008 nan 8.240 nan 0.000 0.498 8 G N -0.393 108.409 108.800 0.003 0.000 2.145 8 G HA2 0.286 3.040 3.960 -2.011 0.000 0.176 8 G HA3 0.286 3.040 3.960 -2.011 0.000 0.176 8 G C 0.342 175.196 174.900 -0.078 0.000 1.013 8 G CA 0.031 45.106 45.100 -0.042 0.000 0.689 8 G HN 1.437 nan 8.290 nan 0.000 0.506 9 G N -1.228 107.543 108.800 -0.048 0.000 2.441 9 G HA2 1.052 3.805 3.960 -2.011 0.000 0.334 9 G HA3 1.052 3.805 3.960 -2.011 0.000 0.334 9 G C 0.367 175.246 174.900 -0.033 0.000 1.161 9 G CA 0.267 45.331 45.100 -0.059 0.000 0.935 9 G HN 1.576 nan 8.290 nan 0.000 0.488 10 G N -0.986 107.797 108.800 -0.029 0.000 2.392 10 G HA2 0.407 3.160 3.960 -2.011 0.000 0.260 10 G HA3 0.407 3.160 3.960 -2.011 0.000 0.260 10 G C -0.951 173.960 174.900 0.020 0.000 1.226 10 G CA -0.911 44.187 45.100 -0.003 0.000 0.913 10 G HN 0.762 nan 8.290 nan 0.000 0.483 11 L N 0.382 121.635 121.223 0.049 0.000 2.439 11 L HA 0.759 3.892 4.340 -2.011 0.000 0.261 11 L C 0.313 177.218 176.870 0.059 0.000 1.153 11 L CA -1.001 53.901 54.840 0.104 0.000 0.808 11 L CB 1.217 43.386 42.059 0.182 0.000 1.126 11 L HN 0.898 nan 8.230 nan 0.000 0.460 12 V N 0.149 120.103 119.914 0.065 0.000 2.852 12 V HA 0.315 3.228 4.120 -2.011 0.000 0.300 12 V C -0.881 175.231 176.094 0.031 0.000 1.205 12 V CA -0.730 61.585 62.300 0.025 0.000 0.940 12 V CB 1.780 33.597 31.823 -0.010 0.000 1.047 12 V HN 0.938 nan 8.190 nan 0.000 0.429 13 Q N 6.043 125.850 119.800 0.013 0.000 2.288 13 Q HA 0.530 3.663 4.340 -2.011 0.000 0.254 13 Q C -2.417 173.583 176.000 -0.001 0.000 0.932 13 Q CA -1.688 54.115 55.803 -0.001 0.000 0.902 13 Q CB 1.696 30.428 28.738 -0.011 0.000 1.203 13 Q HN 0.665 nan 8.270 nan 0.000 0.415 14 P HA -0.005 nan 4.420 nan 0.000 0.267 14 P C 0.405 177.703 177.300 -0.003 0.000 1.201 14 P CA 1.300 64.402 63.100 0.003 0.000 0.775 14 P CB 0.463 32.163 31.700 -0.001 0.000 0.854 15 G N 0.415 109.216 108.800 0.001 0.000 2.320 15 G HA2 -0.278 2.475 3.960 -2.011 0.000 0.242 15 G HA3 -0.278 2.475 3.960 -2.011 0.000 0.242 15 G C 0.488 175.385 174.900 -0.004 0.000 1.033 15 G CA -0.008 45.090 45.100 -0.003 0.000 0.620 15 G HN 0.720 nan 8.290 nan 0.000 0.517 16 R N 1.725 122.221 120.500 -0.008 0.000 2.531 16 R HA 0.553 3.686 4.340 -2.011 0.000 0.273 16 R C -2.342 173.945 176.300 -0.022 0.000 1.070 16 R CA -1.030 55.060 56.100 -0.017 0.000 1.112 16 R CB 1.123 31.412 30.300 -0.019 0.000 1.049 16 R HN 0.266 nan 8.270 nan 0.000 0.508 17 P HA 0.417 nan 4.420 nan 0.000 0.290 17 P C -1.356 175.879 177.300 -0.108 0.000 1.302 17 P CA -0.812 62.247 63.100 -0.068 0.000 0.893 17 P CB 1.618 33.283 31.700 -0.058 0.000 1.272 18 M N -0.426 119.070 119.600 -0.174 0.000 2.534 18 M HA 0.422 3.695 4.480 -2.011 0.000 0.280 18 M C -1.968 174.170 176.300 -0.271 0.000 1.217 18 M CA -0.626 54.552 55.300 -0.204 0.000 0.893 18 M CB 2.513 34.983 32.600 -0.217 0.000 1.730 18 M HN 0.138 nan 8.290 nan 0.000 0.483 19 K N 3.441 123.706 120.400 -0.226 0.000 2.450 19 K HA 0.476 3.589 4.320 -2.011 0.000 0.257 19 K C -1.872 174.603 176.600 -0.209 0.000 0.953 19 K CA -0.689 55.465 56.287 -0.222 0.000 0.844 19 K CB 1.348 33.768 32.500 -0.134 0.000 1.103 19 K HN 0.566 nan 8.250 nan 0.000 0.429 20 L N 2.556 123.581 121.223 -0.330 0.000 2.292 20 L HA 0.350 3.483 4.340 -2.011 0.000 0.284 20 L C -0.249 176.566 176.870 -0.091 0.000 1.065 20 L CA 0.090 54.727 54.840 -0.339 0.000 0.806 20 L CB 1.441 43.018 42.059 -0.804 0.000 1.175 20 L HN 0.520 nan 8.230 nan 0.000 0.431 21 S N 2.084 117.839 115.700 0.092 0.000 2.519 21 S HA 0.513 3.776 4.470 -2.011 0.000 0.309 21 S C -0.818 173.892 174.600 0.184 0.000 1.100 21 S CA -0.577 57.725 58.200 0.169 0.000 1.059 21 S CB 1.513 64.843 63.200 0.216 0.000 1.008 21 S HN 0.708 nan 8.310 nan 0.000 0.478 22 c N 4.611 123.273 118.600 0.104 0.000 2.364 22 c HA 0.800 4.163 4.570 -2.011 0.000 0.324 22 c C -0.534 173.492 174.090 -0.106 0.000 1.234 22 c CA -0.529 55.838 56.329 0.064 0.000 1.417 22 c CB -0.467 42.064 42.510 0.035 0.000 2.101 22 c HN 0.789 nan 8.230 nan 0.000 0.466 23 V N 4.765 124.631 119.914 -0.080 0.000 2.326 23 V HA 0.795 3.708 4.120 -2.011 0.000 0.281 23 V C 0.397 176.425 176.094 -0.109 0.000 1.015 23 V CA -0.259 61.945 62.300 -0.159 0.000 0.823 23 V CB 0.704 32.440 31.823 -0.144 0.000 1.009 23 V HN 1.286 nan 8.190 nan 0.000 0.436 24 A N 3.759 126.500 122.820 -0.131 0.000 2.444 24 A HA 0.574 3.687 4.320 -2.011 0.000 0.273 24 A C 0.882 178.305 177.584 -0.268 0.000 1.136 24 A CA 0.066 52.075 52.037 -0.046 0.000 0.799 24 A CB 0.155 19.301 19.000 0.243 0.000 1.081 24 A HN 1.150 nan 8.150 nan 0.000 0.509 25 S N 1.900 117.506 115.700 -0.156 0.000 2.624 25 S HA 0.443 3.707 4.470 -2.011 0.000 0.246 25 S C 0.747 175.266 174.600 -0.134 0.000 1.072 25 S CA 0.280 58.379 58.200 -0.168 0.000 1.045 25 S CB 0.472 63.624 63.200 -0.080 0.000 0.851 25 S HN 1.307 nan 8.310 nan 0.000 0.480 26 G N 1.699 110.410 108.800 -0.147 0.000 5.602 26 G HA2 0.471 3.224 3.960 -2.011 0.000 0.197 26 G HA3 0.471 3.224 3.960 -2.011 0.000 0.197 26 G C -0.461 174.476 174.900 0.063 0.000 0.705 26 G CA -0.520 44.566 45.100 -0.024 0.000 0.662 26 G HN 0.383 nan 8.290 nan 0.000 0.365 27 F N -2.551 117.272 119.950 -0.210 0.000 2.877 27 F HA 0.678 3.998 4.527 -2.012 0.000 0.319 27 F C -0.510 175.162 175.800 -0.215 0.000 1.174 27 F CA -1.380 56.450 58.000 -0.283 0.000 0.903 27 F CB 0.606 39.249 39.000 -0.594 0.000 1.357 27 F HN -0.153 nan 8.300 nan 0.000 0.472 28 T N 2.835 117.410 114.554 0.035 0.000 2.848 28 T HA 0.097 3.240 4.350 -2.011 0.000 0.283 28 T C 0.595 175.326 174.700 0.053 0.000 0.919 28 T CA 0.132 62.256 62.100 0.040 0.000 1.071 28 T CB -0.559 68.381 68.868 0.119 0.000 0.912 28 T HN 0.562 nan 8.240 nan 0.000 0.570 29 F N 3.134 122.911 119.950 -0.288 0.000 2.202 29 F HA -0.186 3.134 4.527 -2.012 0.000 0.301 29 F C 2.341 178.205 175.800 0.106 0.000 1.082 29 F CA 1.464 59.318 58.000 -0.243 0.000 1.313 29 F CB -0.131 38.642 39.000 -0.379 0.000 1.024 29 F HN 0.512 nan 8.300 nan 0.000 0.495 30 S N -0.400 115.413 115.700 0.189 0.000 2.399 30 S HA -0.193 3.070 4.470 -2.011 0.000 0.231 30 S C 1.395 176.114 174.600 0.198 0.000 1.022 30 S CA 1.408 59.730 58.200 0.204 0.000 0.983 30 S CB -0.382 62.940 63.200 0.202 0.000 0.803 30 S HN 0.447 nan 8.310 nan 0.000 0.480 31 D N -0.308 120.232 120.400 0.234 0.000 2.348 31 D HA 0.128 3.561 4.640 -2.011 0.000 0.211 31 D C -0.382 176.081 176.300 0.272 0.000 0.998 31 D CA 0.525 54.684 54.000 0.265 0.000 0.873 31 D CB 0.072 41.000 40.800 0.214 0.000 0.925 31 D HN 0.348 nan 8.370 nan 0.000 0.524 32 Y N -0.570 119.725 120.300 -0.010 0.000 2.420 32 Y HA 0.278 3.622 4.550 -2.011 0.000 0.334 32 Y C 0.199 176.184 175.900 0.141 0.000 1.094 32 Y CA -1.255 56.843 58.100 -0.004 0.000 1.126 32 Y CB 0.682 39.073 38.460 -0.116 0.000 1.217 32 Y HN -0.195 nan 8.280 nan 0.000 0.462 33 W N 3.268 124.560 121.300 -0.014 0.000 2.316 33 W HA 0.470 3.923 4.660 -2.012 0.000 0.321 33 W C -0.662 175.839 176.519 -0.031 0.000 1.203 33 W CA -1.273 56.037 57.345 -0.058 0.000 1.214 33 W CB 0.483 29.872 29.460 -0.119 0.000 1.169 33 W HN 0.173 nan 8.180 nan 0.000 0.561 34 M N 3.241 122.933 119.600 0.154 0.000 2.528 34 M HA 0.397 3.670 4.480 -2.011 0.000 0.321 34 M C -0.234 176.100 176.300 0.057 0.000 1.153 34 M CA -1.116 54.224 55.300 0.067 0.000 0.951 34 M CB 1.297 33.934 32.600 0.062 0.000 1.705 34 M HN 0.383 nan 8.290 nan 0.000 0.451 35 N N 0.563 119.218 118.700 -0.076 0.000 2.525 35 N HA 0.513 4.046 4.740 -2.011 0.000 0.270 35 N C -1.865 173.418 175.510 -0.379 0.000 1.321 35 N CA -0.475 52.544 53.050 -0.052 0.000 0.797 35 N CB 2.203 40.775 38.487 0.141 0.000 1.529 35 N HN 0.558 nan 8.380 nan 0.000 0.491 36 W N 0.910 122.186 121.300 -0.041 0.000 2.619 36 W HA 0.539 3.992 4.660 -2.012 0.000 0.327 36 W C -0.783 175.668 176.519 -0.113 0.000 1.027 36 W CA -0.525 56.801 57.345 -0.032 0.000 1.233 36 W CB 1.512 31.014 29.460 0.070 0.000 1.370 36 W HN 0.037 nan 8.180 nan 0.000 0.453 37 V N 4.182 124.144 119.914 0.081 0.000 2.735 37 V HA 0.673 3.586 4.120 -2.011 0.000 0.310 37 V C -0.194 175.948 176.094 0.081 0.000 1.061 37 V CA -1.335 60.980 62.300 0.024 0.000 0.913 37 V CB 1.758 33.470 31.823 -0.186 0.000 1.005 37 V HN 0.578 nan 8.190 nan 0.000 0.428 38 R N 2.650 123.143 120.500 -0.011 0.000 2.854 38 R HA 0.810 3.943 4.340 -2.011 0.000 0.271 38 R C -1.098 175.220 176.300 0.031 0.000 0.994 38 R CA -0.929 55.029 56.100 -0.238 0.000 0.945 38 R CB 2.324 32.047 30.300 -0.961 0.000 1.194 38 R HN 0.656 nan 8.270 nan 0.000 0.476 39 Q N 1.589 121.424 119.800 0.058 0.000 2.325 39 Q HA 0.334 3.467 4.340 -2.011 0.000 0.270 39 Q C -1.263 174.785 176.000 0.079 0.000 1.020 39 Q CA -0.542 55.362 55.803 0.168 0.000 0.785 39 Q CB 2.374 31.330 28.738 0.364 0.000 1.259 39 Q HN 0.711 nan 8.270 nan 0.000 0.452 40 S N 4.175 119.923 115.700 0.080 0.000 2.586 40 S HA 0.229 3.492 4.470 -2.011 0.000 0.274 40 S C -1.812 172.842 174.600 0.089 0.000 1.281 40 S CA -1.303 56.943 58.200 0.076 0.000 1.035 40 S CB 1.072 64.314 63.200 0.071 0.000 0.962 40 S HN 0.623 nan 8.310 nan 0.000 0.512 41 P HA -0.215 nan 4.420 nan 0.000 0.220 41 P C 0.598 177.950 177.300 0.088 0.000 1.149 41 P CA 1.446 64.602 63.100 0.094 0.000 0.829 41 P CB 0.105 31.861 31.700 0.093 0.000 0.772 42 E N -1.386 118.863 120.200 0.081 0.000 3.055 42 E HA 0.227 3.371 4.350 -2.011 0.000 0.224 42 E C 0.021 176.666 176.600 0.075 0.000 0.662 42 E CA -0.246 56.197 56.400 0.073 0.000 1.557 42 E CB 0.013 29.750 29.700 0.063 0.000 1.888 42 E HN -0.218 nan 8.360 nan 0.000 0.399 43 K N 0.377 120.816 120.400 0.066 0.000 2.290 43 K HA 0.540 3.653 4.320 -2.011 0.000 0.250 43 K C -0.511 176.130 176.600 0.068 0.000 1.092 43 K CA -0.219 56.107 56.287 0.064 0.000 1.006 43 K CB 0.651 33.181 32.500 0.050 0.000 1.549 43 K HN 0.610 nan 8.250 nan 0.000 0.436 44 G N 2.640 111.490 108.800 0.083 0.000 2.378 44 G HA2 0.268 3.022 3.960 -2.011 0.000 0.291 44 G HA3 0.268 3.022 3.960 -2.011 0.000 0.291 44 G C -1.555 173.414 174.900 0.115 0.000 1.421 44 G CA -0.470 44.684 45.100 0.089 0.000 1.154 44 G HN 0.284 nan 8.290 nan 0.000 0.590 45 L N 1.189 122.489 121.223 0.129 0.000 2.289 45 L HA 0.677 3.810 4.340 -2.011 0.000 0.285 45 L C -0.074 176.905 176.870 0.182 0.000 1.049 45 L CA -0.346 54.605 54.840 0.184 0.000 0.804 45 L CB 1.285 43.458 42.059 0.190 0.000 1.195 45 L HN 0.499 nan 8.230 nan 0.000 0.428 46 E N 3.520 123.835 120.200 0.192 0.000 2.263 46 E HA 0.112 3.255 4.350 -2.011 0.000 0.268 46 E C -1.927 174.805 176.600 0.221 0.000 0.884 46 E CA -0.650 55.863 56.400 0.189 0.000 0.766 46 E CB 1.452 31.219 29.700 0.113 0.000 1.196 46 E HN 0.610 nan 8.360 nan 0.000 0.416 47 W N 5.379 126.739 121.300 0.101 0.000 2.311 47 W HA 0.267 3.720 4.660 -2.011 0.000 0.310 47 W C -0.347 176.256 176.519 0.139 0.000 1.274 47 W CA -0.096 57.308 57.345 0.099 0.000 1.215 47 W CB 0.790 30.299 29.460 0.081 0.000 1.227 47 W HN 0.322 nan 8.180 nan 0.000 0.523 48 V N 5.074 124.652 119.914 -0.559 0.000 2.602 48 V HA 0.463 3.376 4.120 -2.011 0.000 0.235 48 V C 0.708 176.317 176.094 -0.808 0.000 1.087 48 V CA 1.111 63.136 62.300 -0.459 0.000 1.117 48 V CB -0.187 31.663 31.823 0.044 0.000 0.820 48 V HN 0.671 nan 8.190 nan 0.000 0.490 49 A N -0.465 121.964 122.820 -0.652 0.000 2.539 49 A HA 0.779 3.892 4.320 -2.011 0.000 0.296 49 A C -1.082 176.397 177.584 -0.174 0.000 1.073 49 A CA -0.420 51.364 52.037 -0.421 0.000 0.700 49 A CB 1.942 20.985 19.000 0.070 0.000 1.296 49 A HN 0.293 nan 8.150 nan 0.000 0.405 50 Q N 0.809 120.587 119.800 -0.037 0.000 2.323 50 Q HA 0.651 3.784 4.340 -2.011 0.000 0.271 50 Q C -1.991 174.016 176.000 0.012 0.000 1.048 50 Q CA -0.459 55.435 55.803 0.151 0.000 0.792 50 Q CB 1.891 30.863 28.738 0.391 0.000 1.280 50 Q HN 0.733 nan 8.270 nan 0.000 0.441 51 I N 4.846 125.428 120.570 0.020 0.000 2.437 51 I HA 0.377 3.340 4.170 -2.011 0.000 0.279 51 I C -0.161 175.910 176.117 -0.077 0.000 1.028 51 I CA -0.359 60.950 61.300 0.015 0.000 1.142 51 I CB 0.657 38.728 38.000 0.119 0.000 1.266 51 I HN 0.726 nan 8.210 nan 0.000 0.461 52 R N 4.127 124.472 120.500 -0.258 0.000 2.828 52 R HA 0.221 3.355 4.340 -2.011 0.000 0.270 52 R C -0.099 176.115 176.300 -0.142 0.000 1.244 52 R CA -0.327 55.426 56.100 -0.578 0.000 1.143 52 R CB 0.290 30.063 30.300 -0.879 0.000 1.128 52 R HN 0.615 nan 8.270 nan 0.000 0.587 53 N N -0.524 118.143 118.700 -0.055 0.000 2.906 53 N HA 0.127 3.660 4.740 -2.011 0.000 0.327 53 N C 0.267 175.547 175.510 -0.382 0.000 1.344 53 N CA -0.745 52.288 53.050 -0.028 0.000 0.823 53 N CB 0.350 38.939 38.487 0.171 0.000 1.351 53 N HN 0.312 nan 8.380 nan 0.000 0.604 54 K N -0.202 119.830 120.400 -0.612 0.000 2.001 54 K HA -0.148 2.965 4.320 -2.011 0.000 0.223 54 K C -0.926 175.479 176.600 -0.325 0.000 1.055 54 K CA 2.355 58.205 56.287 -0.729 0.000 0.965 54 K CB -1.317 31.035 32.500 -0.245 0.000 0.730 54 K HN 0.383 nan 8.250 nan 0.000 0.449 55 P HA -0.175 nan 4.420 nan 0.000 0.218 55 P C 0.223 177.318 177.300 -0.341 0.000 1.147 55 P CA 1.558 64.545 63.100 -0.187 0.000 0.827 55 P CB -0.025 31.604 31.700 -0.119 0.000 0.778 56 Y N -2.510 117.747 120.300 -0.071 0.000 2.636 56 Y HA 0.276 3.619 4.550 -2.011 0.000 0.260 56 Y C 0.336 176.176 175.900 -0.100 0.000 1.177 56 Y CA -0.603 57.468 58.100 -0.049 0.000 1.209 56 Y CB -1.132 37.315 38.460 -0.022 0.000 1.166 56 Y HN -0.108 nan 8.280 nan 0.000 0.531 57 N N 1.045 119.700 118.700 -0.075 0.000 2.667 57 N HA -0.283 3.250 4.740 -2.011 0.000 0.263 57 N C -0.964 174.586 175.510 0.067 0.000 1.038 57 N CA 0.322 53.339 53.050 -0.055 0.000 0.749 57 N CB -1.175 37.334 38.487 0.036 0.000 0.892 57 N HN 0.515 nan 8.380 nan 0.000 0.546 58 Y N -1.851 118.494 120.300 0.075 0.000 2.930 58 Y HA -0.312 3.031 4.550 -2.011 0.000 0.221 58 Y C 0.932 176.843 175.900 0.018 0.000 1.102 58 Y CA 0.967 59.097 58.100 0.050 0.000 1.079 58 Y CB -1.925 36.576 38.460 0.068 0.000 1.165 58 Y HN 0.403 nan 8.280 nan 0.000 0.573 59 E N -0.359 119.898 120.200 0.095 0.000 2.447 59 E HA 0.198 3.342 4.350 -2.011 0.000 0.259 59 E C 0.383 176.998 176.600 0.025 0.000 1.196 59 E CA 0.553 56.981 56.400 0.047 0.000 0.995 59 E CB 0.473 30.212 29.700 0.065 0.000 0.974 59 E HN 0.213 nan 8.360 nan 0.000 0.465 60 T N 0.952 115.465 114.554 -0.068 0.000 2.921 60 T HA 0.459 3.602 4.350 -2.011 0.000 0.297 60 T C -1.796 172.744 174.700 -0.266 0.000 1.013 60 T CA -0.539 61.489 62.100 -0.120 0.000 0.990 60 T CB 0.302 69.141 68.868 -0.049 0.000 1.023 60 T HN 0.256 nan 8.240 nan 0.000 0.447 61 Y N 2.036 122.175 120.300 -0.269 0.000 2.536 61 Y HA 0.733 4.076 4.550 -2.011 0.000 0.347 61 Y C -0.886 174.839 175.900 -0.292 0.000 1.000 61 Y CA -0.957 57.103 58.100 -0.067 0.000 1.051 61 Y CB 1.735 40.310 38.460 0.193 0.000 1.259 61 Y HN 0.586 nan 8.280 nan 0.000 0.468 62 Y N -0.874 119.564 120.300 0.231 0.000 2.534 62 Y HA 0.454 3.797 4.550 -2.012 0.000 0.345 62 Y C -0.262 175.639 175.900 0.001 0.000 1.031 62 Y CA -1.468 56.617 58.100 -0.025 0.000 1.022 62 Y CB 2.046 40.489 38.460 -0.028 0.000 1.292 62 Y HN 0.497 nan 8.280 nan 0.000 0.459 63 S N 0.928 116.607 115.700 -0.036 0.000 2.585 63 S HA 0.036 3.299 4.470 -2.011 0.000 0.273 63 S C 0.205 174.858 174.600 0.088 0.000 1.339 63 S CA -0.571 57.683 58.200 0.090 0.000 1.028 63 S CB 0.786 63.969 63.200 -0.028 0.000 0.906 63 S HN 0.680 nan 8.310 nan 0.000 0.528 64 D N 2.288 122.756 120.400 0.114 0.000 2.204 64 D HA -0.159 3.274 4.640 -2.011 0.000 0.189 64 D C 1.723 178.014 176.300 -0.015 0.000 1.006 64 D CA 2.119 56.153 54.000 0.058 0.000 0.855 64 D CB -0.741 40.100 40.800 0.069 0.000 0.946 64 D HN 0.543 nan 8.370 nan 0.000 0.448 65 S N -0.722 114.962 115.700 -0.028 0.000 2.528 65 S HA -0.075 3.189 4.470 -2.011 0.000 0.244 65 S C 1.759 176.236 174.600 -0.206 0.000 0.982 65 S CA 1.004 59.156 58.200 -0.079 0.000 0.953 65 S CB -0.123 63.060 63.200 -0.029 0.000 0.754 65 S HN 0.413 nan 8.310 nan 0.000 0.529 66 V N -3.291 116.449 119.914 -0.290 0.000 3.382 66 V HA 0.429 3.342 4.120 -2.011 0.000 0.296 66 V C 0.041 175.818 176.094 -0.529 0.000 1.529 66 V CA -0.527 61.387 62.300 -0.643 0.000 1.048 66 V CB 0.046 31.252 31.823 -1.029 0.000 0.878 66 V HN -0.034 nan 8.190 nan 0.000 0.442 67 K N 2.509 122.731 120.400 -0.297 0.000 2.382 67 K HA 0.419 3.532 4.320 -2.011 0.000 0.286 67 K C 1.208 177.663 176.600 -0.241 0.000 1.062 67 K CA 1.159 57.296 56.287 -0.249 0.000 1.000 67 K CB 0.076 32.523 32.500 -0.089 0.000 0.954 67 K HN 1.144 nan 8.250 nan 0.000 0.470 68 G N 4.446 113.069 108.800 -0.295 0.000 2.179 68 G HA2 -0.257 2.497 3.960 -2.011 0.000 0.220 68 G HA3 -0.257 2.497 3.960 -2.011 0.000 0.220 68 G C 0.791 175.577 174.900 -0.190 0.000 0.990 68 G CA 0.326 45.302 45.100 -0.206 0.000 0.646 68 G HN 0.640 nan 8.290 nan 0.000 0.517 69 R N -1.260 119.086 120.500 -0.256 0.000 2.369 69 R HA 0.424 3.557 4.340 -2.011 0.000 0.210 69 R C -0.090 176.274 176.300 0.107 0.000 0.881 69 R CA 0.284 56.305 56.100 -0.132 0.000 1.031 69 R CB 0.561 30.722 30.300 -0.231 0.000 1.184 69 R HN 0.256 nan 8.270 nan 0.000 0.581 70 F N 0.081 119.863 119.950 -0.281 0.000 2.546 70 F HA 0.484 3.804 4.527 -2.012 0.000 0.320 70 F C -0.020 175.578 175.800 -0.335 0.000 1.076 70 F CA -1.688 56.168 58.000 -0.240 0.000 0.928 70 F CB 1.968 40.878 39.000 -0.149 0.000 1.189 70 F HN -0.359 nan 8.300 nan 0.000 0.465 71 T N 3.816 118.452 114.554 0.137 0.000 2.864 71 T HA 0.491 3.634 4.350 -2.011 0.000 0.299 71 T C -0.523 174.382 174.700 0.341 0.000 1.011 71 T CA -0.304 61.938 62.100 0.235 0.000 0.975 71 T CB 1.059 69.990 68.868 0.104 0.000 0.962 71 T HN 0.551 nan 8.240 nan 0.000 0.448 72 I N 2.677 123.549 120.570 0.503 0.000 2.499 72 I HA 0.685 3.648 4.170 -2.011 0.000 0.296 72 I C -0.272 176.025 176.117 0.299 0.000 0.992 72 I CA 0.352 61.868 61.300 0.361 0.000 1.297 72 I CB 0.911 39.094 38.000 0.306 0.000 1.410 72 I HN 0.511 nan 8.210 nan 0.000 0.507 73 S N 5.542 121.434 115.700 0.319 0.000 2.579 73 S HA 0.665 3.928 4.470 -2.011 0.000 0.272 73 S C -1.404 173.401 174.600 0.342 0.000 1.141 73 S CA -0.909 57.472 58.200 0.303 0.000 0.843 73 S CB 1.937 65.328 63.200 0.319 0.000 1.122 73 S HN 0.716 nan 8.310 nan 0.000 0.468 74 R N 0.545 121.224 120.500 0.299 0.000 2.771 74 R HA 0.716 3.850 4.340 -2.011 0.000 0.274 74 R C -2.045 174.388 176.300 0.222 0.000 0.987 74 R CA -0.944 55.341 56.100 0.308 0.000 0.908 74 R CB 1.262 31.862 30.300 0.500 0.000 1.213 74 R HN 0.491 nan 8.270 nan 0.000 0.468 75 D N 1.654 122.115 120.400 0.102 0.000 2.404 75 D HA 0.181 3.614 4.640 -2.011 0.000 0.267 75 D C -0.812 175.406 176.300 -0.137 0.000 1.194 75 D CA -0.360 53.654 54.000 0.022 0.000 0.910 75 D CB 0.822 41.669 40.800 0.078 0.000 1.090 75 D HN 0.408 nan 8.370 nan 0.000 0.511 80 S N 0.211 115.277 115.700 -1.057 0.000 2.588 80 S HA 0.827 4.090 4.470 -2.011 0.000 0.275 80 S C -1.557 172.658 174.600 -0.642 0.000 1.130 80 S CA -0.179 57.570 58.200 -0.752 0.000 0.855 80 S CB 1.890 64.799 63.200 -0.484 0.000 1.116 80 S HN 0.991 nan 8.310 nan 0.000 0.472 81 V N 1.978 121.607 119.914 -0.476 0.000 2.841 81 V HA 0.764 3.677 4.120 -2.011 0.000 0.310 81 V C -2.316 173.515 176.094 -0.438 0.000 1.090 81 V CA -0.436 61.769 62.300 -0.159 0.000 0.930 81 V CB 1.686 33.663 31.823 0.256 0.000 1.014 81 V HN 0.889 nan 8.190 nan 0.000 0.425 82 Y N 5.046 125.529 120.300 0.306 0.000 2.570 82 Y HA 0.824 4.167 4.550 -2.012 0.000 0.345 82 Y C -0.558 175.418 175.900 0.127 0.000 1.014 82 Y CA -1.038 57.176 58.100 0.190 0.000 1.063 82 Y CB 2.144 40.637 38.460 0.055 0.000 1.272 82 Y HN 0.604 nan 8.280 nan 0.000 0.477 83 L N 1.980 123.165 121.223 -0.065 0.000 2.439 83 L HA 0.534 3.668 4.340 -2.011 0.000 0.270 83 L C -1.500 175.158 176.870 -0.353 0.000 0.972 83 L CA -0.657 53.970 54.840 -0.355 0.000 0.836 83 L CB 1.836 43.255 42.059 -1.067 0.000 1.255 83 L HN 0.620 nan 8.230 nan 0.000 0.404 84 Q N 5.285 124.958 119.800 -0.211 0.000 2.331 84 Q HA 0.630 3.763 4.340 -2.011 0.000 0.257 84 Q C -1.039 174.748 176.000 -0.355 0.000 0.957 84 Q CA 0.251 55.923 55.803 -0.218 0.000 0.923 84 Q CB 1.637 30.319 28.738 -0.093 0.000 1.212 84 Q HN 0.555 nan 8.270 nan 0.000 0.443 85 M N 2.448 121.722 119.600 -0.543 0.000 2.149 85 M HA 0.495 3.768 4.480 -2.011 0.000 0.342 85 M C -0.678 175.499 176.300 -0.203 0.000 1.068 85 M CA -0.615 54.200 55.300 -0.808 0.000 0.991 85 M CB 1.094 32.903 32.600 -1.319 0.000 1.596 85 M HN 0.375 nan 8.290 nan 0.000 0.439 86 N N 2.343 121.102 118.700 0.098 0.000 2.258 86 N HA 0.310 3.844 4.740 -2.011 0.000 0.299 86 N C -0.521 175.069 175.510 0.134 0.000 1.047 86 N CA -0.516 52.583 53.050 0.082 0.000 0.814 86 N CB 1.677 40.193 38.487 0.049 0.000 1.413 86 N HN 0.795 nan 8.380 nan 0.000 0.478 87 N N 0.258 118.993 118.700 0.058 0.000 2.815 87 N HA -0.176 3.358 4.740 -2.011 0.000 0.248 87 N C -1.131 174.416 175.510 0.062 0.000 1.110 87 N CA 0.151 53.224 53.050 0.038 0.000 0.699 87 N CB -1.350 37.144 38.487 0.010 0.000 1.040 87 N HN 0.581 nan 8.380 nan 0.000 0.555 88 L N 0.524 121.793 121.223 0.077 0.000 2.700 88 L HA -0.067 3.066 4.340 -2.011 0.000 0.276 88 L C 1.442 178.347 176.870 0.058 0.000 1.200 88 L CA 0.784 55.677 54.840 0.087 0.000 0.951 88 L CB 0.163 42.242 42.059 0.033 0.000 1.226 88 L HN 0.181 nan 8.230 nan 0.000 0.489 89 R N 1.899 122.440 120.500 0.069 0.000 2.705 89 R HA 0.283 3.416 4.340 -2.011 0.000 0.246 89 R C 1.115 177.452 176.300 0.061 0.000 1.142 89 R CA -0.267 55.861 56.100 0.047 0.000 1.114 89 R CB 1.114 31.434 30.300 0.034 0.000 1.256 89 R HN 0.502 nan 8.270 nan 0.000 0.536 90 V N -1.052 118.891 119.914 0.047 0.000 2.488 90 V HA -0.061 2.852 4.120 -2.011 0.000 0.246 90 V C 1.315 177.454 176.094 0.075 0.000 1.046 90 V CA 1.331 63.664 62.300 0.055 0.000 1.053 90 V CB -0.532 31.311 31.823 0.032 0.000 0.679 90 V HN 0.576 nan 8.190 nan 0.000 0.458 91 E N 1.189 121.430 120.200 0.068 0.000 2.463 91 E HA -0.123 3.020 4.350 -2.011 0.000 0.201 91 E C 1.045 177.713 176.600 0.113 0.000 1.045 91 E CA 1.425 57.870 56.400 0.075 0.000 0.872 91 E CB -0.454 29.278 29.700 0.053 0.000 0.797 91 E HN 0.812 nan 8.360 nan 0.000 0.538 92 D N -0.764 119.729 120.400 0.155 0.000 2.395 92 D HA 0.099 3.532 4.640 -2.011 0.000 0.213 92 D C -0.016 176.476 176.300 0.319 0.000 1.110 92 D CA -0.080 54.081 54.000 0.268 0.000 0.835 92 D CB 0.238 41.222 40.800 0.307 0.000 0.965 92 D HN 0.120 nan 8.370 nan 0.000 0.505 93 M N 1.051 120.777 119.600 0.209 0.000 2.185 93 M HA 0.453 3.726 4.480 -2.011 0.000 0.357 93 M C 0.143 176.565 176.300 0.204 0.000 1.260 93 M CA 0.438 55.859 55.300 0.203 0.000 1.124 93 M CB 0.458 33.142 32.600 0.140 0.000 1.600 93 M HN 0.184 nan 8.290 nan 0.000 0.467 94 G N 4.084 113.032 108.800 0.246 0.000 2.325 94 G HA2 0.373 3.127 3.960 -2.011 0.000 0.295 94 G HA3 0.373 3.127 3.960 -2.011 0.000 0.295 94 G C -2.074 172.907 174.900 0.135 0.000 1.274 94 G CA -0.971 44.204 45.100 0.126 0.000 0.857 94 G HN 0.619 nan 8.290 nan 0.000 0.499 95 I N 0.253 120.816 120.570 -0.012 0.000 2.392 95 I HA 0.569 3.532 4.170 -2.011 0.000 0.295 95 I C -0.996 174.955 176.117 -0.277 0.000 0.985 95 I CA -1.000 60.239 61.300 -0.103 0.000 1.221 95 I CB 1.293 39.163 38.000 -0.217 0.000 1.366 95 I HN 0.380 nan 8.210 nan 0.000 0.467 96 Y N 5.512 125.676 120.300 -0.227 0.000 2.328 96 Y HA 0.588 3.930 4.550 -2.012 0.000 0.336 96 Y C -0.884 175.014 175.900 -0.004 0.000 0.960 96 Y CA -0.598 57.498 58.100 -0.008 0.000 1.134 96 Y CB 1.202 39.721 38.460 0.098 0.000 1.166 96 Y HN 0.375 nan 8.280 nan 0.000 0.464 97 Y N 1.240 121.724 120.300 0.306 0.000 2.485 97 Y HA 0.533 3.876 4.550 -2.012 0.000 0.345 97 Y C -0.204 175.515 175.900 -0.302 0.000 0.998 97 Y CA -1.185 56.952 58.100 0.062 0.000 1.059 97 Y CB 1.529 39.973 38.460 -0.027 0.000 1.234 97 Y HN 0.579 nan 8.280 nan 0.000 0.461 98 c N 2.847 121.252 118.600 -0.325 0.000 2.319 98 c HA 0.792 4.155 4.570 -2.011 0.000 0.335 98 c C 0.097 173.914 174.090 -0.456 0.000 1.274 98 c CA -0.104 55.735 56.329 -0.816 0.000 1.806 98 c CB -0.629 41.406 42.510 -0.791 0.000 2.329 98 c HN 0.898 nan 8.230 nan 0.000 0.524 99 T N 2.865 117.127 114.554 -0.486 0.000 2.861 99 T HA 0.690 3.834 4.350 -2.011 0.000 0.287 99 T C -0.225 174.429 174.700 -0.077 0.000 1.003 99 T CA -0.234 61.682 62.100 -0.307 0.000 0.977 99 T CB 1.446 69.966 68.868 -0.578 0.000 0.996 99 T HN 1.146 nan 8.240 nan 0.000 0.448 100 G N 2.122 110.969 108.800 0.078 0.000 2.415 100 G HA2 0.534 3.287 3.960 -2.011 0.000 0.317 100 G HA3 0.534 3.287 3.960 -2.011 0.000 0.317 100 G C -0.553 174.516 174.900 0.281 0.000 1.152 100 G CA -0.558 44.640 45.100 0.164 0.000 0.956 100 G HN 0.771 nan 8.290 nan 0.000 0.458 101 S N 0.898 116.721 115.700 0.205 0.000 2.475 101 S HA 0.659 3.922 4.470 -2.011 0.000 0.298 101 S C -1.476 172.990 174.600 -0.224 0.000 1.119 101 S CA -0.402 57.817 58.200 0.032 0.000 1.085 101 S CB 1.307 64.527 63.200 0.034 0.000 1.028 101 S HN 0.578 nan 8.310 nan 0.000 0.489 102 Y N 2.231 122.225 120.300 -0.510 0.000 2.275 102 Y HA 0.274 3.617 4.550 -2.011 0.000 0.319 102 Y C -1.440 174.227 175.900 -0.389 0.000 1.204 102 Y CA -1.195 56.468 58.100 -0.729 0.000 1.136 102 Y CB 0.049 37.813 38.460 -1.160 0.000 1.228 102 Y HN 0.720 nan 8.280 nan 0.000 0.413 103 Y N 4.580 124.440 120.300 -0.733 0.000 2.988 103 Y HA -0.124 3.219 4.550 -2.011 0.000 0.193 103 Y C 1.444 177.104 175.900 -0.400 0.000 1.388 103 Y CA 1.993 59.725 58.100 -0.613 0.000 0.904 103 Y CB -0.992 37.014 38.460 -0.758 0.000 1.297 103 Y HN 1.170 nan 8.280 nan 0.000 0.432 104 G N -1.421 107.233 108.800 -0.243 0.000 2.284 104 G HA2 -0.385 2.368 3.960 -2.011 0.000 0.261 104 G HA3 -0.385 2.368 3.960 -2.011 0.000 0.261 104 G C 0.502 175.310 174.900 -0.152 0.000 0.997 104 G CA 0.441 45.430 45.100 -0.185 0.000 0.621 104 G HN 0.393 nan 8.290 nan 0.000 0.534 105 M N 0.717 120.234 119.600 -0.139 0.000 2.283 105 M HA 0.705 3.978 4.480 -2.011 0.000 0.314 105 M C -0.493 175.724 176.300 -0.138 0.000 1.153 105 M CA -0.963 54.245 55.300 -0.153 0.000 1.084 105 M CB 1.232 33.752 32.600 -0.134 0.000 1.468 105 M HN 0.216 nan 8.290 nan 0.000 0.474 106 D N 0.773 121.027 120.400 -0.244 0.000 2.927 106 D HA 0.424 3.857 4.640 -2.011 0.000 0.219 106 D C -2.037 174.154 176.300 -0.181 0.000 1.248 106 D CA -0.080 53.890 54.000 -0.050 0.000 0.861 106 D CB 1.039 41.901 40.800 0.103 0.000 1.677 106 D HN 0.352 nan 8.370 nan 0.000 0.511 107 Y N 1.249 121.666 120.300 0.196 0.000 2.409 107 Y HA 0.635 3.978 4.550 -2.012 0.000 0.343 107 Y C -0.555 175.547 175.900 0.337 0.000 0.973 107 Y CA -0.792 57.428 58.100 0.200 0.000 1.064 107 Y CB 1.366 39.862 38.460 0.060 0.000 1.207 107 Y HN 0.253 nan 8.280 nan 0.000 0.452 108 W N 1.025 122.382 121.300 0.094 0.000 2.689 108 W HA 0.707 4.160 4.660 -2.012 0.000 0.340 108 W C 0.421 176.997 176.519 0.095 0.000 1.060 108 W CA -1.305 56.069 57.345 0.048 0.000 1.218 108 W CB 1.572 30.995 29.460 -0.062 0.000 1.410 108 W HN 0.676 nan 8.180 nan 0.000 0.528 109 G N 0.708 109.692 108.800 0.308 0.000 2.509 109 G HA2 0.165 2.918 3.960 -2.011 0.000 0.269 109 G HA3 0.165 2.918 3.960 -2.011 0.000 0.269 109 G C 0.482 175.595 174.900 0.354 0.000 1.416 109 G CA -0.210 45.044 45.100 0.257 0.000 1.052 109 G HN 0.394 nan 8.290 nan 0.000 0.542 110 Q N -0.367 119.604 119.800 0.286 0.000 2.083 110 Q HA 0.196 3.329 4.340 -2.011 0.000 0.198 110 Q C 1.307 177.515 176.000 0.347 0.000 0.969 110 Q CA 1.175 57.146 55.803 0.280 0.000 0.838 110 Q CB -0.534 28.309 28.738 0.174 0.000 0.900 110 Q HN 1.246 nan 8.270 nan 0.000 0.436 111 G N 0.792 109.746 108.800 0.258 0.000 2.587 111 G HA2 -0.037 2.717 3.960 -2.011 0.000 0.686 111 G HA3 -0.037 2.717 3.960 -2.011 0.000 0.686 111 G C -0.589 174.331 174.900 0.033 0.000 1.236 111 G CA -0.355 44.742 45.100 -0.005 0.000 0.820 111 G HN 0.390 nan 8.290 nan 0.000 0.645 112 T N -1.749 112.812 114.554 0.013 0.000 2.971 112 T HA 0.772 3.915 4.350 -2.011 0.000 0.304 112 T C -0.016 174.713 174.700 0.048 0.000 1.038 112 T CA 0.131 62.260 62.100 0.048 0.000 1.007 112 T CB 1.730 70.636 68.868 0.063 0.000 1.055 112 T HN 1.452 nan 8.240 nan 0.000 0.451 113 S N 1.724 117.446 115.700 0.037 0.000 2.562 113 S HA 0.628 3.892 4.470 -2.011 0.000 0.275 113 S C -0.214 174.420 174.600 0.057 0.000 1.281 113 S CA -0.806 57.431 58.200 0.061 0.000 1.045 113 S CB 1.222 64.450 63.200 0.046 0.000 0.962 113 S HN 0.751 nan 8.310 nan 0.000 0.503 114 V N 3.269 123.242 119.914 0.099 0.000 2.380 114 V HA 0.348 3.261 4.120 -2.011 0.000 0.286 114 V C -0.360 175.792 176.094 0.097 0.000 1.015 114 V CA -0.631 61.696 62.300 0.044 0.000 0.834 114 V CB 1.571 33.366 31.823 -0.047 0.000 1.009 114 V HN 1.008 nan 8.190 nan 0.000 0.428 115 T N 4.208 118.812 114.554 0.083 0.000 2.749 115 T HA 0.602 3.745 4.350 -2.011 0.000 0.287 115 T C -0.268 174.505 174.700 0.123 0.000 0.970 115 T CA -0.505 61.671 62.100 0.128 0.000 0.980 115 T CB 1.605 70.561 68.868 0.145 0.000 0.924 115 T HN 0.273 nan 8.240 nan 0.000 0.456 116 V N 2.948 122.934 119.914 0.120 0.000 2.357 116 V HA 0.783 3.696 4.120 -2.011 0.000 0.284 116 V C 0.042 176.189 176.094 0.089 0.000 1.018 116 V CA -0.466 61.886 62.300 0.087 0.000 0.841 116 V CB 1.269 33.133 31.823 0.068 0.000 0.991 116 V HN 0.979 nan 8.190 nan 0.000 0.437 117 S N 2.415 118.160 115.700 0.074 0.000 2.543 117 S HA 0.398 3.661 4.470 -2.011 0.000 0.274 117 S C 0.756 175.311 174.600 -0.074 0.000 1.149 117 S CA 0.105 58.306 58.200 0.001 0.000 0.866 117 S CB 2.173 65.391 63.200 0.031 0.000 1.111 117 S HN 0.722 nan 8.310 nan 0.000 0.457 118 S N 2.115 117.735 115.700 -0.134 0.000 2.425 118 S HA 0.296 3.559 4.470 -2.011 0.000 0.225 118 S C 1.181 175.641 174.600 -0.233 0.000 1.024 118 S CA 0.416 58.533 58.200 -0.139 0.000 0.951 118 S CB -0.614 62.519 63.200 -0.111 0.000 0.796 118 S HN 1.185 nan 8.310 nan 0.000 0.498 119 A N 2.025 124.598 122.820 -0.412 0.000 2.583 119 A HA 0.279 3.392 4.320 -2.011 0.000 0.231 119 A C 0.380 177.606 177.584 -0.597 0.000 1.065 119 A CA 0.394 52.060 52.037 -0.619 0.000 0.760 119 A CB 0.014 18.360 19.000 -1.091 0.000 1.001 119 A HN 0.416 nan 8.150 nan 0.000 0.509 120 K N -0.659 119.528 120.400 -0.354 0.000 2.313 120 K HA 0.484 3.598 4.320 -2.011 0.000 0.235 120 K C -0.395 176.267 176.600 0.104 0.000 1.035 120 K CA -0.536 55.699 56.287 -0.086 0.000 0.868 120 K CB 1.410 33.895 32.500 -0.025 0.000 1.232 120 K HN 0.656 nan 8.250 nan 0.000 0.459 121 T N 1.352 116.057 114.554 0.251 0.000 2.792 121 T HA 0.042 3.185 4.350 -2.011 0.000 0.286 121 T C -0.105 174.756 174.700 0.268 0.000 0.970 121 T CA 0.275 62.584 62.100 0.349 0.000 1.187 121 T CB -0.032 68.978 68.868 0.237 0.000 0.915 121 T HN 0.543 nan 8.240 nan 0.000 0.529 122 T N 1.063 115.816 114.554 0.331 0.000 2.879 122 T HA 0.643 3.786 4.350 -2.011 0.000 0.290 122 T C -0.073 174.737 174.700 0.183 0.000 0.993 122 T CA -0.869 61.354 62.100 0.205 0.000 0.975 122 T CB 1.100 70.044 68.868 0.127 0.000 0.981 122 T HN 0.719 nan 8.240 nan 0.000 0.439 123 A N 6.483 129.382 122.820 0.132 0.000 2.445 123 A HA 0.632 3.745 4.320 -2.011 0.000 0.242 123 A C -2.010 175.562 177.584 -0.021 0.000 1.075 123 A CA -1.111 50.961 52.037 0.058 0.000 0.777 123 A CB -0.306 18.743 19.000 0.080 0.000 1.013 123 A HN 0.796 nan 8.150 nan 0.000 0.493 124 P HA 0.257 nan 4.420 nan 0.000 0.276 124 P C -0.597 176.641 177.300 -0.102 0.000 1.252 124 P CA -0.318 62.748 63.100 -0.057 0.000 0.802 124 P CB 1.049 32.663 31.700 -0.143 0.000 1.035 125 S N 0.183 115.789 115.700 -0.157 0.000 2.433 125 S HA 0.375 3.638 4.470 -2.011 0.000 0.310 125 S C -0.178 174.050 174.600 -0.621 0.000 1.097 125 S CA -0.591 57.397 58.200 -0.352 0.000 1.103 125 S CB 0.710 63.720 63.200 -0.316 0.000 0.992 125 S HN 0.178 nan 8.310 nan 0.000 0.469 126 V N 4.947 124.517 119.914 -0.572 0.000 2.398 126 V HA 0.493 3.407 4.120 -2.011 0.000 0.286 126 V C -1.314 174.498 176.094 -0.470 0.000 1.026 126 V CA -0.541 61.488 62.300 -0.452 0.000 0.868 126 V CB 0.590 32.275 31.823 -0.229 0.000 0.982 126 V HN 0.777 nan 8.190 nan 0.000 0.443 127 Y N 5.560 125.868 120.300 0.013 0.000 2.462 127 Y HA 0.590 3.932 4.550 -2.013 0.000 0.346 127 Y C -2.373 173.546 175.900 0.032 0.000 0.976 127 Y CA -3.440 54.674 58.100 0.023 0.000 1.044 127 Y CB 1.853 40.331 38.460 0.030 0.000 1.230 127 Y HN 0.411 nan 8.280 nan 0.000 0.455 128 P HA 0.211 nan 4.420 nan 0.000 0.280 128 P C -0.988 176.398 177.300 0.142 0.000 1.244 128 P CA -0.254 62.938 63.100 0.153 0.000 0.784 128 P CB 1.399 33.181 31.700 0.137 0.000 0.913 129 L N 3.195 124.492 121.223 0.124 0.000 2.324 129 L HA 0.559 3.692 4.340 -2.011 0.000 0.274 129 L C 0.309 177.198 176.870 0.031 0.000 1.012 129 L CA -0.549 54.342 54.840 0.085 0.000 0.859 129 L CB 0.485 42.601 42.059 0.096 0.000 1.224 129 L HN 0.426 nan 8.230 nan 0.000 0.429 130 A N 5.812 128.658 122.820 0.042 0.000 2.306 130 A HA 0.937 4.050 4.320 -2.011 0.000 0.330 130 A C -2.405 175.203 177.584 0.041 0.000 1.146 130 A CA -1.366 50.688 52.037 0.027 0.000 0.827 130 A CB 0.405 19.493 19.000 0.146 0.000 1.178 130 A HN 0.478 nan 8.150 nan 0.000 0.490 131 P HA 0.039 nan 4.420 nan 0.000 0.266 131 P C 0.157 177.511 177.300 0.090 0.000 1.195 131 P CA 0.074 63.211 63.100 0.062 0.000 0.768 131 P CB 0.579 32.336 31.700 0.094 0.000 0.838 132 V N 5.105 125.055 119.914 0.060 0.000 2.539 132 V HA -0.140 2.773 4.120 -2.011 0.000 0.300 132 V C 1.367 177.499 176.094 0.063 0.000 1.019 132 V CA 0.887 63.218 62.300 0.052 0.000 1.160 132 V CB -1.287 30.556 31.823 0.034 0.000 0.901 132 V HN 1.045 nan 8.190 nan 0.000 0.481 133 C N 4.404 123.729 119.300 0.040 0.000 4.570 133 C HA -0.219 3.034 4.460 -2.011 0.000 0.280 133 C C 1.673 176.683 174.990 0.033 0.000 1.622 133 C CA 0.983 60.019 59.018 0.030 0.000 1.837 133 C CB -2.104 25.652 27.740 0.026 0.000 1.869 133 C HN 2.594 nan 8.230 nan 0.000 0.686 134 G N 0.170 108.996 108.800 0.044 0.000 2.424 134 G HA2 0.134 2.887 3.960 -2.011 0.000 0.294 134 G HA3 0.134 2.887 3.960 -2.011 0.000 0.294 134 G C -0.206 174.717 174.900 0.039 0.000 0.939 134 G CA 1.700 46.826 45.100 0.044 0.000 1.143 134 G HN 1.552 nan 8.290 nan 0.000 0.507 135 D N -1.366 119.061 120.400 0.046 0.000 2.876 135 D HA 0.929 4.363 4.640 -2.011 0.000 0.197 135 D C 1.016 177.343 176.300 0.046 0.000 1.304 135 D CA 0.367 54.390 54.000 0.038 0.000 1.152 135 D CB -0.410 40.409 40.800 0.031 0.000 1.169 135 D HN 1.157 nan 8.370 nan 0.000 0.567 136 T N -0.815 113.763 114.554 0.040 0.000 2.750 136 T HA 0.640 3.783 4.350 -2.011 0.000 0.286 136 T C 0.395 175.125 174.700 0.051 0.000 0.911 136 T CA 1.205 63.329 62.100 0.040 0.000 1.130 136 T CB -1.342 67.543 68.868 0.029 0.000 0.873 136 T HN 1.672 nan 8.240 nan 0.000 0.536 137 T N 0.757 115.350 114.554 0.064 0.000 3.542 137 T HA 0.670 3.813 4.350 -2.011 0.000 0.433 137 T C 0.270 175.031 174.700 0.101 0.000 1.572 137 T CA 0.257 62.405 62.100 0.081 0.000 1.107 137 T CB -0.320 68.603 68.868 0.091 0.000 1.511 137 T HN 2.226 nan 8.240 nan 0.000 0.456 138 G N 2.354 111.208 108.800 0.090 0.000 3.450 138 G HA2 0.408 3.161 3.960 -2.011 0.000 0.668 138 G HA3 0.408 3.161 3.960 -2.011 0.000 0.668 138 G C 0.174 175.105 174.900 0.053 0.000 0.941 138 G CA 0.363 45.516 45.100 0.089 0.000 0.766 138 G HN 2.330 nan 8.290 nan 0.000 0.451 139 S N 1.682 117.406 115.700 0.040 0.000 2.572 139 S HA 0.663 3.926 4.470 -2.011 0.000 0.279 139 S C 1.027 175.652 174.600 0.042 0.000 1.341 139 S CA 0.873 59.096 58.200 0.037 0.000 1.043 139 S CB 1.617 64.832 63.200 0.026 0.000 0.887 139 S HN 2.605 nan 8.310 nan 0.000 0.516 140 S N 0.871 116.596 115.700 0.041 0.000 4.237 140 S HA -0.162 3.101 4.470 -2.011 0.000 0.446 140 S C -0.364 174.258 174.600 0.037 0.000 0.818 140 S CA 0.212 58.431 58.200 0.032 0.000 1.265 140 S CB -1.268 61.941 63.200 0.016 0.000 2.027 140 S HN 1.723 nan 8.310 nan 0.000 0.438 141 V N 5.243 125.183 119.914 0.044 0.000 2.667 141 V HA 0.824 3.737 4.120 -2.011 0.000 0.308 141 V C 0.545 176.600 176.094 -0.065 0.000 1.048 141 V CA 0.286 62.605 62.300 0.032 0.000 0.928 141 V CB 2.231 34.143 31.823 0.148 0.000 1.004 141 V HN 1.107 nan 8.190 nan 0.000 0.444 142 T N 6.943 121.446 114.554 -0.085 0.000 2.771 142 T HA 0.616 3.759 4.350 -2.011 0.000 0.281 142 T C -0.948 173.630 174.700 -0.204 0.000 0.982 142 T CA -0.516 61.504 62.100 -0.132 0.000 0.978 142 T CB 0.457 69.286 68.868 -0.064 0.000 0.930 142 T HN 0.388 nan 8.240 nan 0.000 0.447 143 L N 3.844 124.885 121.223 -0.302 0.000 2.313 143 L HA 0.948 4.081 4.340 -2.011 0.000 0.268 143 L C 0.858 177.632 176.870 -0.158 0.000 1.010 143 L CA -0.519 54.125 54.840 -0.328 0.000 0.814 143 L CB 1.527 43.273 42.059 -0.520 0.000 1.304 143 L HN 0.915 nan 8.230 nan 0.000 0.441 144 G N -0.877 107.941 108.800 0.029 0.000 2.708 144 G HA2 0.574 3.327 3.960 -2.011 0.000 0.289 144 G HA3 0.574 3.327 3.960 -2.011 0.000 0.289 144 G C -2.031 173.084 174.900 0.358 0.000 1.416 144 G CA -0.382 44.851 45.100 0.222 0.000 0.829 144 G HN 0.650 nan 8.290 nan 0.000 0.480 145 c N 0.470 119.278 118.600 0.346 0.000 2.551 145 c HA 0.721 4.084 4.570 -2.011 0.000 0.332 145 c C -1.171 173.002 174.090 0.139 0.000 1.139 145 c CA -0.717 55.722 56.329 0.183 0.000 1.328 145 c CB 0.371 42.882 42.510 0.002 0.000 1.903 145 c HN 0.865 nan 8.230 nan 0.000 0.459 146 L N 6.801 128.095 121.223 0.118 0.000 2.313 146 L HA 0.775 3.909 4.340 -2.011 0.000 0.283 146 L C -0.771 176.118 176.870 0.032 0.000 1.013 146 L CA 0.028 54.941 54.840 0.121 0.000 0.816 146 L CB 1.693 43.866 42.059 0.190 0.000 1.236 146 L HN 0.502 nan 8.230 nan 0.000 0.419 147 V N 5.569 125.512 119.914 0.048 0.000 2.275 147 V HA 0.430 3.343 4.120 -2.011 0.000 0.272 147 V C 0.000 176.169 176.094 0.123 0.000 1.028 147 V CA -0.630 61.680 62.300 0.017 0.000 0.810 147 V CB 0.757 32.578 31.823 -0.004 0.000 1.043 147 V HN 0.782 nan 8.190 nan 0.000 0.453 148 K N 3.285 123.706 120.400 0.035 0.000 2.156 148 K HA 0.653 3.766 4.320 -2.011 0.000 0.254 148 K C 0.783 177.439 176.600 0.092 0.000 0.950 148 K CA 0.102 56.445 56.287 0.093 0.000 0.849 148 K CB 1.557 34.131 32.500 0.124 0.000 1.100 148 K HN 0.852 nan 8.250 nan 0.000 0.434 149 G N 3.720 112.556 108.800 0.059 0.000 2.334 149 G HA2 -0.273 2.480 3.960 -2.011 0.000 0.279 149 G HA3 -0.273 2.480 3.960 -2.011 0.000 0.279 149 G C -0.661 174.270 174.900 0.052 0.000 0.918 149 G CA 1.142 46.249 45.100 0.013 0.000 1.314 149 G HN 0.596 nan 8.290 nan 0.000 0.463 150 Y N -1.215 119.107 120.300 0.036 0.000 2.602 150 Y HA 0.892 4.239 4.550 -2.005 0.000 0.330 150 Y C -0.347 175.700 175.900 0.245 0.000 1.114 150 Y CA -3.127 54.941 58.100 -0.054 0.000 1.182 150 Y CB 1.488 39.698 38.460 -0.417 0.000 1.305 150 Y HN 0.498 nan 8.280 nan 0.000 0.502 151 F N 2.661 122.763 119.950 0.253 0.000 2.652 151 F HA 0.517 3.837 4.527 -2.012 0.000 0.320 151 F C -3.087 172.976 175.800 0.439 0.000 1.115 151 F CA -1.880 56.328 58.000 0.347 0.000 1.053 151 F CB 2.018 41.126 39.000 0.180 0.000 1.297 151 F HN 0.478 nan 8.300 nan 0.000 0.471 152 P HA 0.258 nan 4.420 nan 0.000 0.321 152 P C 0.235 177.476 177.300 -0.098 0.000 1.304 152 P CA 0.255 62.937 63.100 -0.697 0.000 0.759 152 P CB 1.256 32.533 31.700 -0.704 0.000 1.385 153 E N -0.521 119.462 120.200 -0.361 0.000 2.446 153 E HA -0.205 2.938 4.350 -2.011 0.000 0.248 153 E C -1.040 175.432 176.600 -0.214 0.000 1.081 153 E CA 1.943 58.075 56.400 -0.447 0.000 1.143 153 E CB -2.023 27.507 29.700 -0.283 0.000 1.012 153 E HN 0.545 nan 8.360 nan 0.000 0.487 154 P HA 0.083 nan 4.420 nan 0.000 0.274 154 P C -0.866 176.379 177.300 -0.091 0.000 1.504 154 P CA 0.081 63.130 63.100 -0.085 0.000 1.011 154 P CB 0.815 32.452 31.700 -0.107 0.000 1.366 155 V N 1.237 121.034 119.914 -0.196 0.000 2.732 155 V HA 0.776 3.689 4.120 -2.011 0.000 0.310 155 V C -0.315 175.675 176.094 -0.174 0.000 1.053 155 V CA -0.436 61.698 62.300 -0.277 0.000 0.957 155 V CB 1.953 33.417 31.823 -0.597 0.000 1.018 155 V HN 0.325 nan 8.190 nan 0.000 0.452 156 T N 5.947 120.408 114.554 -0.154 0.000 2.807 156 T HA 0.688 3.832 4.350 -2.011 0.000 0.279 156 T C -0.869 173.745 174.700 -0.142 0.000 0.993 156 T CA -0.235 61.793 62.100 -0.119 0.000 0.970 156 T CB 1.213 70.023 68.868 -0.096 0.000 0.950 156 T HN 0.963 nan 8.240 nan 0.000 0.441 157 L N 2.883 124.026 121.223 -0.134 0.000 2.385 157 L HA 0.813 3.946 4.340 -2.011 0.000 0.273 157 L C -0.565 176.186 176.870 -0.199 0.000 0.990 157 L CA -0.048 54.673 54.840 -0.198 0.000 0.821 157 L CB 1.801 43.749 42.059 -0.186 0.000 1.279 157 L HN 0.631 nan 8.230 nan 0.000 0.412 158 T N 3.073 117.460 114.554 -0.279 0.000 2.916 158 T HA 0.601 3.744 4.350 -2.011 0.000 0.292 158 T C -1.700 172.775 174.700 -0.375 0.000 1.064 158 T CA -0.042 61.938 62.100 -0.199 0.000 1.011 158 T CB 1.101 69.906 68.868 -0.105 0.000 1.152 158 T HN 0.553 nan 8.240 nan 0.000 0.510 159 W N 1.749 123.036 121.300 -0.021 0.000 2.554 159 W HA 0.484 5.137 4.660 -0.012 0.000 0.324 159 W C 0.450 176.962 176.519 -0.011 0.000 1.018 159 W CA -0.540 56.795 57.345 -0.018 0.000 1.243 159 W CB 0.348 29.794 29.460 -0.024 0.000 1.345 159 W HN 0.755 nan 8.180 nan 0.000 0.441 160 N N 3.033 121.848 118.700 0.192 0.000 2.714 160 N HA -0.246 3.288 4.740 -2.011 0.000 0.253 160 N C 0.165 175.717 175.510 0.071 0.000 1.024 160 N CA 1.003 54.128 53.050 0.125 0.000 0.726 160 N CB -0.739 37.834 38.487 0.143 0.000 0.908 160 N HN 0.593 nan 8.380 nan 0.000 0.542 161 S N -1.492 114.226 115.700 0.029 0.000 3.477 161 S HA -0.221 3.042 4.470 -2.011 0.000 0.357 161 S C 1.181 175.792 174.600 0.019 0.000 1.083 161 S CA 1.743 59.948 58.200 0.008 0.000 1.042 161 S CB -1.455 61.750 63.200 0.008 0.000 0.911 161 S HN 1.247 nan 8.310 nan 0.000 0.490 162 G N -0.869 107.955 108.800 0.040 0.000 2.160 162 G HA2 -0.306 2.447 3.960 -2.011 0.000 0.244 162 G HA3 -0.306 2.447 3.960 -2.011 0.000 0.244 162 G C 0.635 175.562 174.900 0.045 0.000 1.022 162 G CA 0.672 45.799 45.100 0.045 0.000 0.741 162 G HN 0.695 nan 8.290 nan 0.000 0.508 163 S N -1.273 114.460 115.700 0.056 0.000 2.441 163 S HA 0.245 3.508 4.470 -2.011 0.000 0.224 163 S C 0.984 175.611 174.600 0.045 0.000 1.043 163 S CA 0.736 58.962 58.200 0.044 0.000 0.948 163 S CB 0.151 63.377 63.200 0.044 0.000 0.810 163 S HN 0.786 nan 8.310 nan 0.000 0.504 164 L N 1.678 122.943 121.223 0.070 0.000 2.259 164 L HA 0.453 3.587 4.340 -2.011 0.000 0.288 164 L C 0.367 177.274 176.870 0.062 0.000 1.051 164 L CA 0.371 55.244 54.840 0.056 0.000 0.824 164 L CB 1.086 43.186 42.059 0.069 0.000 1.206 164 L HN -0.078 nan 8.230 nan 0.000 0.429 165 S N 0.814 116.522 115.700 0.014 0.000 2.613 165 S HA 0.248 3.511 4.470 -2.011 0.000 0.235 165 S C 0.568 175.135 174.600 -0.053 0.000 1.073 165 S CA -0.116 58.084 58.200 -0.000 0.000 0.899 165 S CB 0.402 63.601 63.200 -0.001 0.000 0.818 165 S HN 0.643 nan 8.310 nan 0.000 0.484 166 S N 0.508 116.170 115.700 -0.063 0.000 2.562 166 S HA 0.525 3.788 4.470 -2.011 0.000 0.275 166 S C 1.103 175.625 174.600 -0.130 0.000 1.281 166 S CA 0.203 58.348 58.200 -0.092 0.000 1.045 166 S CB 1.211 64.373 63.200 -0.063 0.000 0.962 166 S HN 0.679 nan 8.310 nan 0.000 0.503 167 G N 0.714 109.416 108.800 -0.163 0.000 2.176 167 G HA2 -0.236 2.517 3.960 -2.011 0.000 0.253 167 G HA3 -0.236 2.517 3.960 -2.011 0.000 0.253 167 G C 0.151 174.902 174.900 -0.248 0.000 0.979 167 G CA 0.129 45.126 45.100 -0.171 0.000 0.641 167 G HN 1.302 nan 8.290 nan 0.000 0.530 168 V N -0.569 119.167 119.914 -0.297 0.000 2.509 168 V HA 0.822 3.735 4.120 -2.011 0.000 0.284 168 V C -0.057 175.805 176.094 -0.386 0.000 1.047 168 V CA -0.790 61.338 62.300 -0.287 0.000 0.952 168 V CB 1.151 32.852 31.823 -0.203 0.000 0.988 168 V HN 0.336 nan 8.190 nan 0.000 0.469 169 H N 2.630 121.648 119.070 -0.088 0.000 2.589 169 H HA 0.621 3.968 4.556 -2.015 0.000 0.335 169 H C -0.414 174.734 175.328 -0.300 0.000 1.019 169 H CA -0.296 55.608 56.048 -0.240 0.000 1.213 169 H CB 1.875 31.467 29.762 -0.283 0.000 1.472 169 H HN 0.830 nan 8.280 nan 0.000 0.508 170 T N 4.776 119.181 114.554 -0.247 0.000 2.791 170 T HA 0.261 3.404 4.350 -2.011 0.000 0.288 170 T C -0.439 174.110 174.700 -0.253 0.000 0.999 170 T CA -0.683 61.353 62.100 -0.107 0.000 0.952 170 T CB -0.002 68.890 68.868 0.041 0.000 0.938 170 T HN 0.248 nan 8.240 nan 0.000 0.444 171 F N 3.974 123.999 119.950 0.124 0.000 2.443 171 F HA 0.359 3.670 4.527 -2.028 0.000 0.353 171 F C -1.702 174.157 175.800 0.098 0.000 1.101 171 F CA -2.361 55.702 58.000 0.104 0.000 1.226 171 F CB -0.018 39.039 39.000 0.095 0.000 1.140 171 F HN 0.318 nan 8.300 nan 0.000 0.557 172 P HA 0.138 nan 4.420 nan 0.000 0.268 172 P C -0.742 176.676 177.300 0.196 0.000 1.205 172 P CA -0.272 62.925 63.100 0.162 0.000 0.771 172 P CB 0.540 32.322 31.700 0.136 0.000 0.858 173 A N 2.796 125.725 122.820 0.181 0.000 2.445 173 A HA 0.395 3.508 4.320 -2.011 0.000 0.242 173 A C -0.085 177.654 177.584 0.258 0.000 1.075 173 A CA -0.074 52.103 52.037 0.234 0.000 0.777 173 A CB 0.084 19.217 19.000 0.221 0.000 1.013 173 A HN 0.467 nan 8.150 nan 0.000 0.493 174 V N 3.905 123.968 119.914 0.249 0.000 2.735 174 V HA 0.523 3.436 4.120 -2.011 0.000 0.310 174 V C -0.518 175.631 176.094 0.091 0.000 1.061 174 V CA -0.923 61.485 62.300 0.180 0.000 0.913 174 V CB 1.730 33.621 31.823 0.112 0.000 1.005 174 V HN 0.816 nan 8.190 nan 0.000 0.428 175 L N 5.531 126.726 121.223 -0.047 0.000 2.342 175 L HA 0.430 3.563 4.340 -2.011 0.000 0.285 175 L C 0.306 177.080 176.870 -0.161 0.000 1.095 175 L CA 0.143 54.799 54.840 -0.306 0.000 0.843 175 L CB 0.994 42.815 42.059 -0.398 0.000 1.201 175 L HN 0.790 nan 8.230 nan 0.000 0.445 176 Q N 4.055 123.762 119.800 -0.154 0.000 2.569 176 Q HA 0.132 3.265 4.340 -2.011 0.000 0.226 176 Q C 0.229 176.167 176.000 -0.104 0.000 1.136 176 Q CA -0.274 55.475 55.803 -0.090 0.000 0.947 176 Q CB 0.569 29.276 28.738 -0.052 0.000 1.218 176 Q HN 0.755 nan 8.270 nan 0.000 0.547 177 S N 3.660 119.302 115.700 -0.096 0.000 3.386 177 S HA -0.223 3.040 4.470 -2.011 0.000 0.403 177 S C -0.011 174.518 174.600 -0.119 0.000 0.893 177 S CA 0.965 59.111 58.200 -0.090 0.000 1.336 177 S CB -1.299 61.864 63.200 -0.062 0.000 0.925 177 S HN 1.055 nan 8.310 nan 0.000 0.589 178 D N -1.310 118.997 120.400 -0.155 0.000 2.603 178 D HA -0.145 3.288 4.640 -2.011 0.000 0.180 178 D C -0.159 176.013 176.300 -0.214 0.000 0.972 178 D CA 1.672 55.556 54.000 -0.194 0.000 1.022 178 D CB -0.835 39.853 40.800 -0.188 0.000 1.079 178 D HN 0.585 nan 8.370 nan 0.000 0.455 179 L N 0.436 121.535 121.223 -0.207 0.000 2.388 179 L HA 0.430 3.563 4.340 -2.011 0.000 0.264 179 L C 0.068 176.748 176.870 -0.316 0.000 0.998 179 L CA -0.667 54.070 54.840 -0.172 0.000 0.817 179 L CB 0.991 42.997 42.059 -0.089 0.000 1.338 179 L HN -0.148 nan 8.230 nan 0.000 0.414 180 Y N 0.360 120.471 120.300 -0.315 0.000 2.307 180 Y HA 0.551 3.894 4.550 -2.012 0.000 0.324 180 Y C 0.735 176.325 175.900 -0.516 0.000 1.238 180 Y CA -0.060 57.733 58.100 -0.512 0.000 1.280 180 Y CB 1.406 39.299 38.460 -0.945 0.000 1.248 180 Y HN 0.452 nan 8.280 nan 0.000 0.508 181 T N 3.765 118.301 114.554 -0.030 0.000 2.916 181 T HA 0.576 3.719 4.350 -2.011 0.000 0.298 181 T C -1.527 173.308 174.700 0.226 0.000 1.031 181 T CA -0.670 61.495 62.100 0.110 0.000 0.993 181 T CB 1.357 70.273 68.868 0.079 0.000 1.045 181 T HN 0.508 nan 8.240 nan 0.000 0.454 182 L N 2.613 124.011 121.223 0.291 0.000 2.388 182 L HA 0.868 4.001 4.340 -2.011 0.000 0.264 182 L C -0.724 176.268 176.870 0.204 0.000 0.998 182 L CA -0.286 54.711 54.840 0.262 0.000 0.817 182 L CB 1.968 44.202 42.059 0.291 0.000 1.338 182 L HN 0.850 nan 8.230 nan 0.000 0.414 183 S N 1.652 117.496 115.700 0.240 0.000 2.595 183 S HA 0.860 4.124 4.470 -2.011 0.000 0.281 183 S C -0.964 173.883 174.600 0.412 0.000 1.117 183 S CA -0.688 57.660 58.200 0.246 0.000 0.873 183 S CB 1.825 65.111 63.200 0.143 0.000 1.108 183 S HN 0.708 nan 8.310 nan 0.000 0.477 184 S N 0.521 116.472 115.700 0.419 0.000 2.541 184 S HA 0.790 4.053 4.470 -2.011 0.000 0.271 184 S C -1.009 173.914 174.600 0.537 0.000 1.133 184 S CA -0.280 58.238 58.200 0.530 0.000 0.876 184 S CB 1.438 64.942 63.200 0.508 0.000 1.105 184 S HN 1.605 nan 8.310 nan 0.000 0.470 185 S N 2.159 118.117 115.700 0.430 0.000 2.566 185 S HA 0.878 4.141 4.470 -2.011 0.000 0.298 185 S C -1.173 173.331 174.600 -0.160 0.000 1.083 185 S CA -0.704 57.595 58.200 0.166 0.000 0.978 185 S CB 1.638 64.971 63.200 0.220 0.000 1.073 185 S HN 1.084 nan 8.310 nan 0.000 0.491 186 V N 1.769 121.403 119.914 -0.466 0.000 2.668 186 V HA 0.633 3.546 4.120 -2.011 0.000 0.304 186 V C -1.020 174.843 176.094 -0.385 0.000 1.071 186 V CA -0.150 61.764 62.300 -0.644 0.000 0.894 186 V CB 2.267 33.338 31.823 -1.252 0.000 1.008 186 V HN 1.130 nan 8.190 nan 0.000 0.425 187 T N 6.385 120.793 114.554 -0.243 0.000 2.756 187 T HA 0.597 3.741 4.350 -2.011 0.000 0.290 187 T C -0.065 174.557 174.700 -0.130 0.000 0.985 187 T CA -0.026 61.987 62.100 -0.145 0.000 0.955 187 T CB 1.200 70.032 68.868 -0.060 0.000 0.930 187 T HN 0.929 nan 8.240 nan 0.000 0.451 188 V N 1.625 121.474 119.914 -0.108 0.000 3.707 188 V HA 0.941 3.854 4.120 -2.011 0.000 0.293 188 V C 0.138 176.231 176.094 -0.001 0.000 1.307 188 V CA -0.810 61.459 62.300 -0.052 0.000 0.971 188 V CB 1.364 33.161 31.823 -0.045 0.000 1.263 188 V HN 0.828 nan 8.190 nan 0.000 0.473 189 T N -3.208 111.366 114.554 0.035 0.000 2.930 189 T HA 0.462 3.606 4.350 -2.011 0.000 0.290 189 T C 0.635 175.386 174.700 0.085 0.000 1.052 189 T CA 0.179 62.307 62.100 0.046 0.000 1.017 189 T CB 1.383 70.269 68.868 0.031 0.000 1.137 189 T HN 0.666 nan 8.240 nan 0.000 0.511 190 S N 0.487 116.233 115.700 0.076 0.000 2.507 190 S HA -0.046 3.217 4.470 -2.011 0.000 0.235 190 S C 2.094 176.731 174.600 0.061 0.000 0.988 190 S CA 0.973 59.225 58.200 0.087 0.000 0.944 190 S CB -0.620 62.619 63.200 0.065 0.000 0.762 190 S HN 0.763 nan 8.310 nan 0.000 0.526 191 S N 1.387 117.117 115.700 0.050 0.000 2.355 191 S HA -0.101 3.163 4.470 -2.011 0.000 0.222 191 S C 2.104 176.731 174.600 0.045 0.000 1.031 191 S CA 1.552 59.773 58.200 0.034 0.000 0.993 191 S CB -0.963 62.254 63.200 0.028 0.000 0.859 191 S HN 0.583 nan 8.310 nan 0.000 0.453 192 T N -0.031 114.568 114.554 0.074 0.000 2.643 192 T HA -0.113 3.030 4.350 -2.011 0.000 0.264 192 T C 0.315 175.119 174.700 0.173 0.000 1.045 192 T CA 1.043 63.207 62.100 0.108 0.000 1.155 192 T CB -0.242 68.692 68.868 0.110 0.000 0.863 192 T HN 0.583 nan 8.240 nan 0.000 0.420 193 W N 2.600 123.900 121.300 0.001 0.000 2.666 193 W HA 0.463 3.937 4.660 -1.976 0.000 0.334 193 W C -2.477 174.047 176.519 0.009 0.000 1.051 193 W CA -2.442 54.907 57.345 0.007 0.000 1.224 193 W CB 1.568 31.031 29.460 0.004 0.000 1.405 193 W HN -0.063 nan 8.180 nan 0.000 0.513 194 P HA 0.034 nan 4.420 nan 0.000 0.255 194 P C 1.041 178.090 177.300 -0.417 0.000 1.301 194 P CA 0.561 62.928 63.100 -1.223 0.000 0.817 194 P CB 0.453 31.364 31.700 -1.315 0.000 1.259 195 S N -0.599 114.978 115.700 -0.206 0.000 2.380 195 S HA -0.193 3.071 4.470 -2.011 0.000 0.229 195 S C 1.188 175.767 174.600 -0.035 0.000 1.043 195 S CA 1.308 59.454 58.200 -0.090 0.000 1.038 195 S CB -0.379 62.798 63.200 -0.038 0.000 0.872 195 S HN 0.402 nan 8.310 nan 0.000 0.456 196 Q N 0.424 120.238 119.800 0.023 0.000 2.239 196 Q HA 0.448 3.581 4.340 -2.011 0.000 0.193 196 Q C -0.344 175.739 176.000 0.139 0.000 1.004 196 Q CA -0.572 55.279 55.803 0.081 0.000 1.040 196 Q CB 0.886 29.686 28.738 0.105 0.000 1.149 196 Q HN 0.386 nan 8.270 nan 0.000 0.535 197 S N 0.149 115.942 115.700 0.155 0.000 2.429 197 S HA 0.598 3.861 4.470 -2.011 0.000 0.302 197 S C -0.535 174.201 174.600 0.228 0.000 1.115 197 S CA -0.654 57.657 58.200 0.184 0.000 1.095 197 S CB 0.232 63.504 63.200 0.120 0.000 0.987 197 S HN 0.409 nan 8.310 nan 0.000 0.474 198 I N 3.261 124.009 120.570 0.297 0.000 2.382 198 I HA 0.348 3.311 4.170 -2.011 0.000 0.286 198 I C -0.500 175.769 176.117 0.254 0.000 1.002 198 I CA -0.183 61.269 61.300 0.253 0.000 1.135 198 I CB 2.011 40.093 38.000 0.138 0.000 1.288 198 I HN 0.650 nan 8.210 nan 0.000 0.448 199 T N 4.299 118.999 114.554 0.243 0.000 2.812 199 T HA 0.206 3.349 4.350 -2.011 0.000 0.282 199 T C -0.696 174.021 174.700 0.029 0.000 0.990 199 T CA -0.437 61.746 62.100 0.139 0.000 0.960 199 T CB 1.445 70.357 68.868 0.074 0.000 0.948 199 T HN 0.589 nan 8.240 nan 0.000 0.438 200 c N 5.376 123.869 118.600 -0.178 0.000 2.325 200 c HA 0.489 3.853 4.570 -2.011 0.000 0.347 200 c C -0.312 173.550 174.090 -0.379 0.000 1.263 200 c CA -0.810 55.136 56.329 -0.638 0.000 1.806 200 c CB -1.294 40.816 42.510 -0.667 0.000 2.405 200 c HN 0.783 nan 8.230 nan 0.000 0.537 201 N N 5.291 123.762 118.700 -0.381 0.000 2.424 201 N HA 0.502 4.035 4.740 -2.011 0.000 0.271 201 N C -1.023 174.340 175.510 -0.245 0.000 0.985 201 N CA -0.260 52.650 53.050 -0.234 0.000 0.921 201 N CB 1.892 40.284 38.487 -0.159 0.000 1.149 201 N HN 0.492 nan 8.380 nan 0.000 0.492 202 V N 0.739 120.535 119.914 -0.197 0.000 2.540 202 V HA 0.816 3.729 4.120 -2.011 0.000 0.302 202 V C -0.257 175.754 176.094 -0.138 0.000 1.035 202 V CA -0.865 61.324 62.300 -0.185 0.000 0.873 202 V CB 1.608 33.311 31.823 -0.200 0.000 0.992 202 V HN 0.795 nan 8.190 nan 0.000 0.428 203 A N 2.593 125.334 122.820 -0.131 0.000 2.386 203 A HA 0.763 3.876 4.320 -2.011 0.000 0.311 203 A C -0.772 176.771 177.584 -0.067 0.000 1.068 203 A CA -0.473 51.510 52.037 -0.090 0.000 0.743 203 A CB 1.198 20.148 19.000 -0.083 0.000 1.258 203 A HN 1.002 nan 8.150 nan 0.000 0.429 204 H N 3.825 122.802 119.070 -0.154 0.000 2.488 204 H HA 0.262 3.610 4.556 -2.013 0.000 0.237 204 H C -2.339 172.933 175.328 -0.093 0.000 1.395 204 H CA -1.663 54.288 56.048 -0.162 0.000 1.491 204 H CB 1.380 31.046 29.762 -0.161 0.000 1.567 204 H HN 0.374 nan 8.280 nan 0.000 0.508 205 P HA -0.202 nan 4.420 nan 0.000 0.218 205 P C 1.452 178.605 177.300 -0.246 0.000 1.154 205 P CA 2.145 65.130 63.100 -0.192 0.000 0.872 205 P CB 0.169 31.777 31.700 -0.153 0.000 0.790 206 A N -0.499 122.062 122.820 -0.431 0.000 2.076 206 A HA -0.143 2.970 4.320 -2.011 0.000 0.220 206 A C 1.992 179.456 177.584 -0.201 0.000 1.160 206 A CA 2.088 53.923 52.037 -0.337 0.000 0.653 206 A CB -1.145 17.606 19.000 -0.414 0.000 0.801 206 A HN 0.372 nan 8.150 nan 0.000 0.455 207 S N -3.123 112.481 115.700 -0.159 0.000 2.650 207 S HA 0.348 3.611 4.470 -2.011 0.000 0.240 207 S C 0.552 175.173 174.600 0.036 0.000 1.007 207 S CA 0.742 58.975 58.200 0.056 0.000 0.984 207 S CB -0.116 63.243 63.200 0.265 0.000 0.910 207 S HN 0.606 nan 8.310 nan 0.000 0.509 208 S N 1.538 117.224 115.700 -0.024 0.000 3.445 208 S HA -0.159 3.104 4.470 -2.011 0.000 0.319 208 S C 0.511 175.110 174.600 -0.001 0.000 1.209 208 S CA 1.141 59.329 58.200 -0.020 0.000 0.934 208 S CB -2.353 60.841 63.200 -0.011 0.000 0.999 208 S HN 1.200 nan 8.310 nan 0.000 0.582 209 T N -0.190 114.380 114.554 0.027 0.000 2.897 209 T HA 0.556 3.699 4.350 -2.011 0.000 0.294 209 T C -0.529 174.165 174.700 -0.010 0.000 1.004 209 T CA -0.323 61.789 62.100 0.020 0.000 1.106 209 T CB 1.478 70.371 68.868 0.041 0.000 0.949 209 T HN 0.252 nan 8.240 nan 0.000 0.520 210 K N 3.540 123.925 120.400 -0.025 0.000 2.740 210 K HA 0.452 3.566 4.320 -2.011 0.000 0.246 210 K C -1.689 174.884 176.600 -0.045 0.000 1.021 210 K CA -0.591 55.670 56.287 -0.042 0.000 1.021 210 K CB 1.622 34.099 32.500 -0.038 0.000 1.233 210 K HN 0.627 nan 8.250 nan 0.000 0.497 211 V N 2.165 122.040 119.914 -0.064 0.000 2.667 211 V HA 0.438 3.351 4.120 -2.011 0.000 0.308 211 V C -0.809 175.237 176.094 -0.081 0.000 1.048 211 V CA -0.832 61.428 62.300 -0.067 0.000 0.928 211 V CB 1.992 33.766 31.823 -0.082 0.000 1.004 211 V HN 0.648 nan 8.190 nan 0.000 0.444 212 D N 2.785 123.148 120.400 -0.062 0.000 2.505 212 D HA 0.479 3.912 4.640 -2.011 0.000 0.250 212 D C -0.651 175.624 176.300 -0.041 0.000 1.164 212 D CA -0.516 53.448 54.000 -0.060 0.000 0.870 212 D CB 1.448 42.226 40.800 -0.036 0.000 1.160 212 D HN 0.219 nan 8.370 nan 0.000 0.549 213 K N 2.174 122.540 120.400 -0.057 0.000 2.413 213 K HA 0.343 3.456 4.320 -2.011 0.000 0.257 213 K C -0.314 176.300 176.600 0.024 0.000 0.946 213 K CA -0.802 55.478 56.287 -0.013 0.000 0.823 213 K CB 2.185 34.676 32.500 -0.015 0.000 1.109 213 K HN 0.212 nan 8.250 nan 0.000 0.427 214 K N 2.494 122.935 120.400 0.067 0.000 2.218 214 K HA 0.275 3.388 4.320 -2.011 0.000 0.276 214 K C 0.014 176.710 176.600 0.160 0.000 1.022 214 K CA -0.811 55.548 56.287 0.120 0.000 0.946 214 K CB 0.752 33.323 32.500 0.119 0.000 1.000 214 K HN 0.326 nan 8.250 nan 0.000 0.468 215 I N 3.765 124.464 120.570 0.215 0.000 2.297 215 I HA 0.104 3.067 4.170 -2.011 0.000 0.291 215 I C 0.333 176.709 176.117 0.431 0.000 1.033 215 I CA -0.123 61.312 61.300 0.225 0.000 1.253 215 I CB 0.888 38.927 38.000 0.065 0.000 1.396 215 I HN 0.260 nan 8.210 nan 0.000 0.476 216 E N 7.691 128.109 120.200 0.363 0.000 2.195 216 E HA 0.420 3.563 4.350 -2.011 0.000 0.271 216 E C -2.371 174.469 176.600 0.400 0.000 0.923 216 E CA -1.972 54.635 56.400 0.345 0.000 0.790 216 E CB 1.251 31.062 29.700 0.186 0.000 1.155 216 E HN 0.262 nan 8.360 nan 0.000 0.402 217 P HA -0.011 nan 4.420 nan 0.000 0.262 217 P C 0.186 177.583 177.300 0.162 0.000 1.199 217 P CA 0.174 63.410 63.100 0.227 0.000 0.763 217 P CB 0.615 32.249 31.700 -0.109 0.000 0.790 218 R N 0.000 120.612 120.500 0.187 0.000 2.786 218 R HA 0.000 3.133 4.340 -2.011 0.000 0.208 218 R CA 0.000 56.171 56.100 0.119 0.000 0.921 218 R CB 0.000 30.368 30.300 0.113 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535