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 2dpt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLVQLSRHS IAFPSPEGAL REPNGLLALG GDLSPARLLM AYQRGIFPWF DATA SEQUENCE SPGDPILWWS PDPRAVLWPE SLHISRSMKR FHKRSPYRVT MNYAFGQVIE DATA SEQUENCE GCASDREEGT WITRGVVEAY HRLHELGHAH SIEVWREDEL VGGMYGVAQG DATA SEQUENCE TLFCGESMFS RMENASKTAL LVFCEEFIGH GGKLIDCQVL NDHTASLGAC DATA SEQUENCE EIPRRDYLNY LNQMRLGRLP NNFWVPRCLF SP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 R N 1.394 121.883 120.500 -0.019 0.000 2.663 2 R HA 0.404 4.742 4.340 -0.002 0.000 0.199 2 R C 0.132 176.415 176.300 -0.028 0.000 0.870 2 R CA -0.323 55.765 56.100 -0.020 0.000 1.040 2 R CB 0.585 30.875 30.300 -0.016 0.000 1.524 2 R HN 0.608 nan 8.270 nan 0.000 0.643 3 L N 3.328 124.529 121.223 -0.035 0.000 2.737 3 L HA -0.012 4.327 4.340 -0.002 0.000 0.275 3 L C -0.364 176.480 176.870 -0.044 0.000 1.179 3 L CA 0.312 55.123 54.840 -0.047 0.000 0.970 3 L CB 0.401 42.427 42.059 -0.055 0.000 1.268 3 L HN -0.076 nan 8.230 nan 0.000 0.485 4 V N 4.796 124.682 119.914 -0.046 0.000 2.644 4 V HA 0.224 4.342 4.120 -0.002 0.000 0.295 4 V C 0.107 176.164 176.094 -0.062 0.000 1.053 4 V CA -0.489 61.779 62.300 -0.053 0.000 0.987 4 V CB 1.711 33.498 31.823 -0.059 0.000 1.006 4 V HN 0.725 nan 8.190 nan 0.000 0.472 5 Q N 3.285 123.043 119.800 -0.070 0.000 2.341 5 Q HA 0.546 4.885 4.340 -0.002 0.000 0.268 5 Q C -1.009 174.925 176.000 -0.111 0.000 1.013 5 Q CA -0.608 55.151 55.803 -0.074 0.000 0.798 5 Q CB 1.289 29.993 28.738 -0.056 0.000 1.253 5 Q HN 0.701 nan 8.270 nan 0.000 0.457 6 L N 1.910 123.043 121.223 -0.151 0.000 2.476 6 L HA 0.392 4.731 4.340 -0.002 0.000 0.264 6 L C 0.457 177.224 176.870 -0.172 0.000 1.224 6 L CA -0.203 54.503 54.840 -0.223 0.000 0.821 6 L CB 0.465 42.322 42.059 -0.338 0.000 1.101 6 L HN 0.756 nan 8.230 nan 0.000 0.488 7 S N -0.416 115.163 115.700 -0.202 0.000 2.720 7 S HA 0.394 4.863 4.470 -0.002 0.000 0.287 7 S C 0.235 174.686 174.600 -0.248 0.000 1.168 7 S CA -0.975 57.089 58.200 -0.226 0.000 0.832 7 S CB 1.904 64.951 63.200 -0.255 0.000 1.166 7 S HN 0.617 nan 8.310 nan 0.000 0.493 8 R N -0.552 119.753 120.500 -0.325 0.000 2.236 8 R HA 0.077 4.416 4.340 -0.002 0.000 0.208 8 R C 1.396 177.611 176.300 -0.141 0.000 1.036 8 R CA 1.046 57.012 56.100 -0.223 0.000 1.001 8 R CB -0.515 29.666 30.300 -0.198 0.000 0.896 8 R HN 0.845 nan 8.270 nan 0.000 0.464 9 H N -1.726 117.298 119.070 -0.076 0.000 2.495 9 H HA 0.077 4.631 4.556 -0.002 0.000 0.287 9 H C 0.304 175.577 175.328 -0.091 0.000 1.033 9 H CA 0.417 56.422 56.048 -0.072 0.000 1.307 9 H CB 0.355 30.079 29.762 -0.065 0.000 1.401 9 H HN -0.033 nan 8.280 nan 0.000 0.555 10 S N -0.443 115.235 115.700 -0.036 0.000 2.549 10 S HA 0.309 4.777 4.470 -0.002 0.000 0.280 10 S C -0.153 174.322 174.600 -0.209 0.000 1.109 10 S CA -0.736 57.402 58.200 -0.103 0.000 0.905 10 S CB 1.145 64.279 63.200 -0.110 0.000 1.081 10 S HN 0.099 nan 8.310 nan 0.000 0.477 11 I N 2.401 122.850 120.570 -0.201 0.000 3.974 11 I HA 0.328 4.497 4.170 -0.002 0.000 0.334 11 I C 0.889 176.809 176.117 -0.329 0.000 1.437 11 I CA 0.083 61.223 61.300 -0.266 0.000 1.113 11 I CB -0.281 37.649 38.000 -0.117 0.000 1.063 11 I HN 0.614 nan 8.210 nan 0.000 0.400 12 A N 0.705 123.343 122.820 -0.303 0.000 2.301 12 A HA 0.646 4.965 4.320 -0.002 0.000 0.298 12 A C -0.731 176.642 177.584 -0.352 0.000 1.185 12 A CA -0.117 51.795 52.037 -0.210 0.000 0.830 12 A CB 0.208 19.143 19.000 -0.109 0.000 1.112 12 A HN 0.100 nan 8.150 nan 0.000 0.508 13 F N 2.745 122.596 119.950 -0.164 0.000 2.432 13 F HA 0.551 5.077 4.527 -0.001 0.000 0.329 13 F C -1.390 174.337 175.800 -0.121 0.000 1.076 13 F CA -1.814 56.072 58.000 -0.190 0.000 1.018 13 F CB 1.101 39.969 39.000 -0.220 0.000 1.201 13 F HN 0.436 nan 8.300 nan 0.000 0.489 14 P HA 0.098 nan 4.420 nan 0.000 0.276 14 P C -0.641 176.684 177.300 0.042 0.000 1.261 14 P CA -0.467 62.653 63.100 0.033 0.000 0.800 14 P CB 1.030 32.732 31.700 0.003 0.000 1.066 15 S N 0.608 116.321 115.700 0.021 0.000 2.549 15 S HA 0.101 4.570 4.470 -0.002 0.000 0.286 15 S C -1.403 173.204 174.600 0.012 0.000 1.314 15 S CA -0.995 57.215 58.200 0.017 0.000 1.062 15 S CB -0.313 62.894 63.200 0.011 0.000 0.865 15 S HN 0.219 nan 8.310 nan 0.000 0.498 16 P HA -0.072 nan 4.420 nan 0.000 0.218 16 P C 0.944 178.256 177.300 0.019 0.000 1.148 16 P CA 0.894 64.002 63.100 0.013 0.000 0.822 16 P CB 0.118 31.836 31.700 0.030 0.000 0.784 17 E N -0.880 119.332 120.200 0.020 0.000 2.331 17 E HA -0.080 4.269 4.350 -0.002 0.000 0.199 17 E C 1.967 178.574 176.600 0.013 0.000 1.008 17 E CA 1.260 57.672 56.400 0.019 0.000 0.843 17 E CB -1.263 28.447 29.700 0.016 0.000 0.761 17 E HN 0.245 nan 8.360 nan 0.000 0.507 18 G N -0.513 108.291 108.800 0.007 0.000 3.141 18 G HA2 0.269 4.228 3.960 -0.002 0.000 0.218 18 G HA3 0.269 4.228 3.960 -0.002 0.000 0.218 18 G C 0.513 175.410 174.900 -0.004 0.000 1.170 18 G CA 0.250 45.350 45.100 0.001 0.000 0.769 18 G HN 0.341 nan 8.290 nan 0.000 0.546 19 A N 0.020 122.840 122.820 -0.001 0.000 2.448 19 A HA 0.559 4.878 4.320 -0.002 0.000 0.239 19 A C 0.422 178.006 177.584 0.000 0.000 1.080 19 A CA -0.168 51.864 52.037 -0.008 0.000 0.779 19 A CB 0.315 19.319 19.000 0.006 0.000 1.026 19 A HN 0.283 nan 8.150 nan 0.000 0.499 20 L N 1.005 122.225 121.223 -0.006 0.000 2.439 20 L HA 0.282 4.621 4.340 -0.002 0.000 0.261 20 L C 1.584 178.474 176.870 0.033 0.000 1.153 20 L CA -0.900 53.945 54.840 0.008 0.000 0.808 20 L CB 0.315 42.372 42.059 -0.004 0.000 1.126 20 L HN 0.782 nan 8.230 nan 0.000 0.460 21 R N 0.469 120.988 120.500 0.031 0.000 2.062 21 R HA 0.111 4.450 4.340 -0.002 0.000 0.226 21 R C -0.171 176.159 176.300 0.049 0.000 1.125 21 R CA 0.878 57.000 56.100 0.037 0.000 0.966 21 R CB -0.008 30.307 30.300 0.026 0.000 0.861 21 R HN 0.544 nan 8.270 nan 0.000 0.433 22 E N 1.353 121.581 120.200 0.048 0.000 2.265 22 E HA 0.299 4.648 4.350 -0.002 0.000 0.262 22 E C -2.258 174.384 176.600 0.070 0.000 0.889 22 E CA -1.886 54.550 56.400 0.060 0.000 0.789 22 E CB 2.313 32.038 29.700 0.041 0.000 1.221 22 E HN 0.099 nan 8.360 nan 0.000 0.414 23 P HA 0.080 nan 4.420 nan 0.000 0.271 23 P C 0.065 177.491 177.300 0.211 0.000 1.218 23 P CA -0.445 62.766 63.100 0.185 0.000 0.780 23 P CB 0.728 32.624 31.700 0.327 0.000 0.901 24 N N 1.246 120.041 118.700 0.158 0.000 2.417 24 N HA 0.048 4.787 4.740 -0.002 0.000 0.272 24 N C 1.445 177.097 175.510 0.237 0.000 1.304 24 N CA 1.704 54.833 53.050 0.131 0.000 0.906 24 N CB -0.462 38.052 38.487 0.045 0.000 1.135 24 N HN 0.783 nan 8.380 nan 0.000 0.483 25 G N 3.043 111.957 108.800 0.190 0.000 2.195 25 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.246 25 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.246 25 G C 0.378 175.367 174.900 0.148 0.000 0.984 25 G CA -0.066 45.152 45.100 0.196 0.000 0.633 25 G HN 0.588 nan 8.290 nan 0.000 0.525 26 L N 0.797 122.048 121.223 0.046 0.000 2.660 26 L HA 0.263 4.602 4.340 -0.002 0.000 0.272 26 L C 1.589 178.293 176.870 -0.277 0.000 1.194 26 L CA 0.239 54.775 54.840 -0.507 0.000 0.945 26 L CB 0.683 42.450 42.059 -0.487 0.000 1.212 26 L HN 0.309 nan 8.230 nan 0.000 0.490 27 L N 5.153 126.203 121.223 -0.289 0.000 2.653 27 L HA 0.551 4.890 4.340 -0.002 0.000 0.230 27 L C 0.275 177.099 176.870 -0.076 0.000 1.055 27 L CA 0.983 55.750 54.840 -0.122 0.000 0.880 27 L CB 0.438 42.460 42.059 -0.062 0.000 1.195 27 L HN 0.659 nan 8.230 nan 0.000 0.492 28 A N -0.560 122.224 122.820 -0.061 0.000 2.566 28 A HA 0.664 4.983 4.320 -0.002 0.000 0.290 28 A C -1.919 175.734 177.584 0.115 0.000 1.071 28 A CA -0.184 51.861 52.037 0.013 0.000 0.658 28 A CB 0.780 19.796 19.000 0.027 0.000 1.285 28 A HN 0.267 nan 8.150 nan 0.000 0.427 29 L N -1.802 119.483 121.223 0.104 0.000 2.415 29 L HA 0.971 5.310 4.340 -0.002 0.000 0.256 29 L C 0.253 177.193 176.870 0.117 0.000 1.010 29 L CA -0.115 54.811 54.840 0.143 0.000 0.826 29 L CB 1.743 43.798 42.059 -0.005 0.000 1.405 29 L HN 2.637 nan 8.230 nan 0.000 0.410 30 G N 0.061 108.938 108.800 0.130 0.000 2.482 30 G HA2 0.393 4.351 3.960 -0.002 0.000 0.214 30 G HA3 0.393 4.351 3.960 -0.002 0.000 0.214 30 G C 0.326 175.317 174.900 0.151 0.000 1.271 30 G CA -0.057 45.081 45.100 0.064 0.000 0.944 30 G HN 2.684 nan 8.290 nan 0.000 0.568 31 G N -0.514 108.297 108.800 0.019 0.000 2.539 31 G HA2 0.400 4.359 3.960 -0.002 0.000 0.256 31 G HA3 0.400 4.359 3.960 -0.002 0.000 0.256 31 G C -0.088 174.863 174.900 0.084 0.000 1.233 31 G CA 1.405 46.505 45.100 0.000 0.000 0.936 31 G HN 2.779 nan 8.290 nan 0.000 0.571 32 D N -2.159 118.336 120.400 0.158 0.000 2.812 32 D HA 0.607 5.245 4.640 -0.002 0.000 0.318 32 D C 0.320 176.817 176.300 0.327 0.000 1.234 32 D CA -0.800 53.305 54.000 0.175 0.000 0.989 32 D CB 0.439 41.292 40.800 0.088 0.000 1.442 32 D HN 0.637 nan 8.370 nan 0.000 0.537 33 L N 0.741 122.119 121.223 0.258 0.000 3.141 33 L HA 0.316 4.654 4.340 -0.002 0.000 0.267 33 L C 0.258 177.251 176.870 0.205 0.000 1.281 33 L CA -0.529 54.497 54.840 0.310 0.000 1.037 33 L CB 0.029 42.259 42.059 0.285 0.000 1.407 33 L HN 0.497 nan 8.230 nan 0.000 0.566 34 S N -1.269 114.527 115.700 0.161 0.000 2.573 34 S HA 0.166 4.635 4.470 -0.002 0.000 0.277 34 S C -1.624 173.033 174.600 0.095 0.000 1.346 34 S CA -0.897 57.362 58.200 0.098 0.000 1.034 34 S CB 0.907 64.147 63.200 0.065 0.000 0.879 34 S HN -0.007 nan 8.310 nan 0.000 0.528 35 P HA -0.150 nan 4.420 nan 0.000 0.215 35 P C 1.708 179.028 177.300 0.035 0.000 1.163 35 P CA 2.177 65.295 63.100 0.029 0.000 0.894 35 P CB -0.268 31.445 31.700 0.021 0.000 0.791 36 A N -0.487 122.355 122.820 0.037 0.000 1.908 36 A HA -0.250 4.068 4.320 -0.002 0.000 0.218 36 A C 2.414 180.041 177.584 0.070 0.000 1.181 36 A CA 1.879 53.937 52.037 0.034 0.000 0.627 36 A CB -1.207 17.806 19.000 0.022 0.000 0.818 36 A HN 0.032 nan 8.150 nan 0.000 0.445 37 R N -0.506 120.049 120.500 0.091 0.000 2.075 37 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 37 R C 2.034 178.507 176.300 0.288 0.000 1.126 37 R CA 1.437 57.618 56.100 0.134 0.000 0.963 37 R CB -0.350 30.001 30.300 0.085 0.000 0.858 37 R HN 0.542 nan 8.270 nan 0.000 0.435 38 L N 0.325 121.735 121.223 0.311 0.000 2.056 38 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 38 L C 2.280 179.369 176.870 0.364 0.000 1.078 38 L CA 0.553 55.645 54.840 0.419 0.000 0.749 38 L CB -0.393 41.852 42.059 0.311 0.000 0.901 38 L HN 0.237 nan 8.230 nan 0.000 0.433 39 L N -0.731 120.603 121.223 0.185 0.000 2.131 39 L HA -0.199 4.139 4.340 -0.002 0.000 0.210 39 L C 2.496 179.443 176.870 0.129 0.000 1.092 39 L CA 1.755 56.651 54.840 0.094 0.000 0.759 39 L CB -0.669 41.346 42.059 -0.073 0.000 0.903 39 L HN 0.248 nan 8.230 nan 0.000 0.435 40 M N -1.739 117.948 119.600 0.146 0.000 2.156 40 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 40 M C 2.341 178.669 176.300 0.047 0.000 1.067 40 M CA 1.551 56.938 55.300 0.144 0.000 1.131 40 M CB -1.054 31.684 32.600 0.229 0.000 1.368 40 M HN 0.288 nan 8.290 nan 0.000 0.416 41 A N -0.744 122.029 122.820 -0.080 0.000 1.873 41 A HA -0.179 4.139 4.320 -0.002 0.000 0.215 41 A C 1.899 179.342 177.584 -0.234 0.000 1.186 41 A CA 1.338 53.041 52.037 -0.556 0.000 0.616 41 A CB -1.054 17.575 19.000 -0.619 0.000 0.823 41 A HN 0.430 nan 8.150 nan 0.000 0.442 42 Y N -0.169 120.161 120.300 0.049 0.000 2.293 42 Y HA -0.174 4.375 4.550 -0.003 0.000 0.291 42 Y C 2.581 178.528 175.900 0.079 0.000 1.137 42 Y CA 1.671 59.837 58.100 0.110 0.000 1.202 42 Y CB -0.238 38.290 38.460 0.113 0.000 0.990 42 Y HN 0.501 nan 8.280 nan 0.000 0.537 43 Q N 0.245 120.146 119.800 0.170 0.000 2.369 43 Q HA -0.100 4.239 4.340 -0.002 0.000 0.206 43 Q C 1.197 177.234 176.000 0.061 0.000 0.963 43 Q CA 0.842 56.710 55.803 0.109 0.000 0.894 43 Q CB 0.196 28.985 28.738 0.083 0.000 0.965 43 Q HN 0.327 nan 8.270 nan 0.000 0.475 44 R N -1.203 119.307 120.500 0.017 0.000 2.472 44 R HA 0.168 4.507 4.340 -0.002 0.000 0.279 44 R C 0.435 176.743 176.300 0.015 0.000 0.953 44 R CA 0.570 56.664 56.100 -0.010 0.000 1.088 44 R CB 1.171 31.433 30.300 -0.064 0.000 1.197 44 R HN 0.315 nan 8.270 nan 0.000 0.536 45 G N 2.128 110.983 108.800 0.091 0.000 2.182 45 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.248 45 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.248 45 G C 0.045 175.032 174.900 0.145 0.000 1.042 45 G CA 0.076 45.331 45.100 0.258 0.000 0.775 45 G HN 0.248 nan 8.290 nan 0.000 0.501 46 I N -0.686 119.856 120.570 -0.048 0.000 2.957 46 I HA 0.882 5.050 4.170 -0.002 0.000 0.310 46 I C 0.065 176.087 176.117 -0.159 0.000 1.063 46 I CA -1.506 59.690 61.300 -0.173 0.000 1.033 46 I CB 1.965 39.718 38.000 -0.411 0.000 1.230 46 I HN 0.226 nan 8.210 nan 0.000 0.447 47 F N 2.768 122.692 119.950 -0.044 0.000 2.641 47 F HA 0.693 5.219 4.527 -0.002 0.000 0.308 47 F C -3.206 172.689 175.800 0.159 0.000 1.105 47 F CA -2.497 55.450 58.000 -0.090 0.000 0.964 47 F CB 1.171 40.093 39.000 -0.130 0.000 1.294 47 F HN 0.048 nan 8.300 nan 0.000 0.442 48 P HA 0.308 nan 4.420 nan 0.000 0.288 48 P C -1.752 175.756 177.300 0.347 0.000 1.267 48 P CA 0.089 63.147 63.100 -0.069 0.000 0.815 48 P CB 1.744 33.196 31.700 -0.414 0.000 0.989 49 W N 6.021 127.459 121.300 0.229 0.000 4.020 49 W HA 0.510 5.171 4.660 0.000 0.000 0.293 49 W C -2.240 174.494 176.519 0.357 0.000 1.236 49 W CA -0.237 56.977 57.345 -0.220 0.000 1.265 49 W CB 0.943 30.084 29.460 -0.531 0.000 1.248 49 W HN 0.436 nan 8.180 nan 0.000 0.501 50 F N 2.882 122.241 119.950 -0.984 0.000 2.725 50 F HA 0.670 5.196 4.527 -0.002 0.000 0.309 50 F C -0.699 174.735 175.800 -0.611 0.000 1.132 50 F CA -1.104 56.526 58.000 -0.616 0.000 0.957 50 F CB 0.391 39.307 39.000 -0.140 0.000 1.286 50 F HN 0.246 nan 8.300 nan 0.000 0.440 51 S N 0.498 116.004 115.700 -0.323 0.000 2.610 51 S HA 0.688 5.157 4.470 -0.002 0.000 0.273 51 S C -2.923 171.672 174.600 -0.009 0.000 1.274 51 S CA -1.441 56.639 58.200 -0.200 0.000 1.023 51 S CB 0.972 64.140 63.200 -0.052 0.000 0.962 51 S HN 0.529 nan 8.310 nan 0.000 0.523 52 P HA 0.255 nan 4.420 nan 0.000 0.264 52 P C 1.135 178.476 177.300 0.069 0.000 1.183 52 P CA 1.297 64.412 63.100 0.025 0.000 0.763 52 P CB 0.170 31.853 31.700 -0.028 0.000 0.807 53 G N 1.620 110.478 108.800 0.097 0.000 2.258 53 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.233 53 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.233 53 G C 0.053 175.001 174.900 0.080 0.000 1.006 53 G CA -0.217 44.926 45.100 0.071 0.000 0.620 53 G HN 0.515 nan 8.290 nan 0.000 0.511 54 D N 2.068 122.545 120.400 0.129 0.000 2.294 54 D HA 0.565 5.204 4.640 -0.002 0.000 0.250 54 D C -1.562 174.756 176.300 0.029 0.000 1.058 54 D CA -1.028 53.034 54.000 0.104 0.000 0.950 54 D CB 1.450 42.343 40.800 0.155 0.000 1.158 54 D HN 0.228 nan 8.370 nan 0.000 0.453 55 P HA 0.236 nan 4.420 nan 0.000 0.274 55 P C 0.052 177.083 177.300 -0.448 0.000 1.256 55 P CA -0.398 62.590 63.100 -0.186 0.000 0.795 55 P CB 0.882 32.521 31.700 -0.101 0.000 1.038 56 I N 0.553 120.736 120.570 -0.645 0.000 2.683 56 I HA 0.013 4.181 4.170 -0.002 0.000 0.286 56 I C 0.593 176.431 176.117 -0.464 0.000 1.175 56 I CA 0.343 61.040 61.300 -1.005 0.000 1.429 56 I CB -0.272 37.361 38.000 -0.612 0.000 1.371 56 I HN 0.083 nan 8.210 nan 0.000 0.569 57 L N 6.020 127.013 121.223 -0.383 0.000 2.346 57 L HA 0.440 4.779 4.340 -0.002 0.000 0.276 57 L C -1.222 175.428 176.870 -0.367 0.000 1.006 57 L CA -0.592 54.122 54.840 -0.211 0.000 0.817 57 L CB 1.551 43.633 42.059 0.039 0.000 1.272 57 L HN 0.523 nan 8.230 nan 0.000 0.421 58 W N 1.684 122.810 121.300 -0.291 0.000 2.529 58 W HA 0.545 5.203 4.660 -0.002 0.000 0.321 58 W C -1.010 175.192 176.519 -0.527 0.000 1.047 58 W CA -0.241 56.982 57.345 -0.204 0.000 1.216 58 W CB 1.348 30.795 29.460 -0.021 0.000 1.357 58 W HN 0.300 nan 8.180 nan 0.000 0.489 59 W N 0.810 121.894 121.300 -0.361 0.000 2.975 59 W HA 0.644 5.303 4.660 -0.001 0.000 0.342 59 W C -0.163 175.929 176.519 -0.711 0.000 1.168 59 W CA -1.482 55.521 57.345 -0.571 0.000 1.141 59 W CB 1.706 30.709 29.460 -0.762 0.000 1.445 59 W HN 0.105 nan 8.180 nan 0.000 0.560 60 S N 2.615 118.244 115.700 -0.118 0.000 2.680 60 S HA 0.278 4.747 4.470 -0.002 0.000 0.140 60 S C -2.578 172.052 174.600 0.050 0.000 1.357 60 S CA -0.959 57.216 58.200 -0.042 0.000 1.201 60 S CB -0.098 63.098 63.200 -0.007 0.000 1.547 60 S HN 0.194 nan 8.310 nan 0.000 0.411 61 P HA 0.275 nan 4.420 nan 0.000 0.270 61 P C -0.890 176.447 177.300 0.060 0.000 1.227 61 P CA 0.161 63.307 63.100 0.078 0.000 0.788 61 P CB 0.543 32.278 31.700 0.057 0.000 0.926 62 D N 0.787 121.216 120.400 0.048 0.000 2.763 62 D HA 0.315 4.953 4.640 -0.002 0.000 0.235 62 D C -2.391 173.928 176.300 0.032 0.000 1.334 62 D CA -2.051 51.978 54.000 0.048 0.000 0.950 62 D CB 1.193 42.026 40.800 0.054 0.000 1.433 62 D HN 0.151 nan 8.370 nan 0.000 0.580 63 P HA 0.273 nan 4.420 nan 0.000 0.282 63 P C -0.588 176.720 177.300 0.013 0.000 1.286 63 P CA -0.514 62.607 63.100 0.036 0.000 0.777 63 P CB 0.793 32.513 31.700 0.033 0.000 1.184 64 R N -0.559 119.946 120.500 0.009 0.000 2.534 64 R HA 0.630 4.969 4.340 -0.002 0.000 0.301 64 R C -0.909 175.333 176.300 -0.097 0.000 0.961 64 R CA -0.664 55.392 56.100 -0.074 0.000 0.871 64 R CB 0.953 31.176 30.300 -0.129 0.000 1.170 64 R HN 0.572 nan 8.270 nan 0.000 0.446 65 A N 3.267 125.995 122.820 -0.153 0.000 2.366 65 A HA 0.595 4.914 4.320 -0.002 0.000 0.272 65 A C -0.803 176.665 177.584 -0.194 0.000 1.135 65 A CA -0.355 51.592 52.037 -0.150 0.000 0.804 65 A CB 0.835 19.732 19.000 -0.172 0.000 1.064 65 A HN 0.568 nan 8.150 nan 0.000 0.499 66 V N 2.822 122.636 119.914 -0.167 0.000 3.178 66 V HA 0.695 4.814 4.120 -0.002 0.000 0.302 66 V C -1.824 174.116 176.094 -0.257 0.000 1.262 66 V CA -0.633 61.528 62.300 -0.231 0.000 1.030 66 V CB 2.285 33.956 31.823 -0.253 0.000 1.074 66 V HN 1.132 nan 8.190 nan 0.000 0.438 67 L N 3.597 124.633 121.223 -0.312 0.000 2.406 67 L HA 0.677 5.015 4.340 -0.002 0.000 0.272 67 L C -1.636 175.063 176.870 -0.285 0.000 0.980 67 L CA -0.063 54.641 54.840 -0.226 0.000 0.831 67 L CB 1.900 43.908 42.059 -0.086 0.000 1.253 67 L HN 0.720 nan 8.230 nan 0.000 0.406 68 W N 7.623 128.949 121.300 0.043 0.000 2.388 68 W HA 0.360 5.019 4.660 -0.002 0.000 0.308 68 W C -1.404 175.159 176.519 0.072 0.000 1.263 68 W CA -1.223 56.150 57.345 0.047 0.000 1.286 68 W CB 0.567 30.033 29.460 0.011 0.000 1.294 68 W HN 0.525 nan 8.180 nan 0.000 0.493 69 P HA -0.370 nan 4.420 nan 0.000 0.218 69 P C 1.642 179.046 177.300 0.174 0.000 1.165 69 P CA 2.554 65.799 63.100 0.241 0.000 0.922 69 P CB 0.195 32.070 31.700 0.290 0.000 0.794 70 E N -0.523 119.777 120.200 0.168 0.000 2.333 70 E HA -0.099 4.250 4.350 -0.002 0.000 0.198 70 E C 1.318 177.982 176.600 0.106 0.000 1.007 70 E CA 1.271 57.732 56.400 0.102 0.000 0.845 70 E CB -1.304 28.436 29.700 0.066 0.000 0.766 70 E HN 0.204 nan 8.360 nan 0.000 0.507 71 S N 0.775 116.574 115.700 0.166 0.000 2.593 71 S HA 0.096 4.565 4.470 -0.002 0.000 0.217 71 S C 0.623 175.303 174.600 0.132 0.000 0.966 71 S CA -0.508 57.783 58.200 0.152 0.000 0.914 71 S CB -0.323 63.012 63.200 0.224 0.000 0.776 71 S HN 0.220 nan 8.310 nan 0.000 0.523 72 L N 4.074 125.362 121.223 0.109 0.000 2.559 72 L HA 0.030 4.369 4.340 -0.002 0.000 0.274 72 L C 0.280 177.195 176.870 0.075 0.000 1.205 72 L CA 0.508 55.395 54.840 0.078 0.000 0.907 72 L CB -0.096 41.991 42.059 0.046 0.000 1.153 72 L HN 0.256 nan 8.230 nan 0.000 0.490 73 H N 6.692 125.758 119.070 -0.006 0.000 2.668 73 H HA 0.339 4.895 4.556 0.000 0.000 0.303 73 H C -1.082 174.232 175.328 -0.024 0.000 1.074 73 H CA -0.547 55.494 56.048 -0.012 0.000 1.406 73 H CB 0.639 30.392 29.762 -0.016 0.000 1.442 73 H HN 0.664 nan 8.280 nan 0.000 0.482 74 I N 5.080 125.316 120.570 -0.557 0.000 2.420 74 I HA 0.055 4.224 4.170 -0.002 0.000 0.282 74 I C 0.616 176.447 176.117 -0.477 0.000 1.019 74 I CA -0.631 60.422 61.300 -0.412 0.000 1.130 74 I CB 1.462 39.345 38.000 -0.194 0.000 1.262 74 I HN 0.552 nan 8.210 nan 0.000 0.454 75 S N 5.227 120.685 115.700 -0.403 0.000 2.559 75 S HA 0.016 4.485 4.470 -0.002 0.000 0.282 75 S C 1.301 175.842 174.600 -0.098 0.000 1.336 75 S CA -0.142 57.946 58.200 -0.187 0.000 1.037 75 S CB 0.847 64.020 63.200 -0.044 0.000 0.853 75 S HN 0.805 nan 8.310 nan 0.000 0.523 76 R N 0.932 121.407 120.500 -0.041 0.000 2.152 76 R HA -0.081 4.257 4.340 -0.002 0.000 0.232 76 R C 2.341 178.649 176.300 0.012 0.000 1.117 76 R CA 1.432 57.525 56.100 -0.011 0.000 0.981 76 R CB -0.613 29.690 30.300 0.005 0.000 0.870 76 R HN 0.772 nan 8.270 nan 0.000 0.451 77 S N -0.133 115.576 115.700 0.015 0.000 2.414 77 S HA -0.097 4.371 4.470 -0.002 0.000 0.227 77 S C 1.723 176.364 174.600 0.069 0.000 1.022 77 S CA 0.828 59.051 58.200 0.038 0.000 0.958 77 S CB 0.008 63.222 63.200 0.023 0.000 0.797 77 S HN 0.317 nan 8.310 nan 0.000 0.493 78 M N 1.702 121.321 119.600 0.031 0.000 2.200 78 M HA 0.132 4.611 4.480 -0.002 0.000 0.265 78 M C 1.646 178.030 176.300 0.141 0.000 1.066 78 M CA 1.588 56.920 55.300 0.053 0.000 1.127 78 M CB -0.387 32.190 32.600 -0.037 0.000 1.379 78 M HN 0.117 nan 8.290 nan 0.000 0.420 79 K N -0.530 119.918 120.400 0.080 0.000 2.025 79 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 79 K C 2.157 178.829 176.600 0.121 0.000 1.049 79 K CA 1.395 57.742 56.287 0.100 0.000 0.933 79 K CB -0.295 32.231 32.500 0.043 0.000 0.714 79 K HN 0.387 nan 8.250 nan 0.000 0.438 80 R N 0.215 120.774 120.500 0.098 0.000 2.083 80 R HA -0.149 4.190 4.340 -0.002 0.000 0.237 80 R C 2.304 178.659 176.300 0.092 0.000 1.137 80 R CA 1.608 57.753 56.100 0.076 0.000 0.951 80 R CB -0.519 29.821 30.300 0.067 0.000 0.851 80 R HN 0.173 nan 8.270 nan 0.000 0.434 81 F N 0.865 120.820 119.950 0.008 0.000 2.069 81 F HA -0.282 4.243 4.527 -0.002 0.000 0.298 81 F C 2.495 178.303 175.800 0.015 0.000 1.113 81 F CA 2.167 60.166 58.000 -0.002 0.000 1.214 81 F CB -0.403 38.596 39.000 -0.001 0.000 0.978 81 F HN 0.078 nan 8.300 nan 0.000 0.474 82 H N 0.386 119.529 119.070 0.121 0.000 2.423 82 H HA -0.119 4.435 4.556 -0.002 0.000 0.297 82 H C 2.303 177.615 175.328 -0.027 0.000 1.075 82 H CA 1.971 58.018 56.048 -0.002 0.000 1.342 82 H CB -0.322 29.442 29.762 0.004 0.000 1.395 82 H HN 0.324 nan 8.280 nan 0.000 0.530 83 K N 0.451 120.815 120.400 -0.059 0.000 2.074 83 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 83 K C 0.435 176.958 176.600 -0.128 0.000 1.048 83 K CA 1.574 57.810 56.287 -0.084 0.000 0.926 83 K CB 0.087 32.570 32.500 -0.029 0.000 0.713 83 K HN 0.261 nan 8.250 nan 0.000 0.444 84 R N 0.870 121.267 120.500 -0.173 0.000 3.135 84 R HA 0.147 4.485 4.340 -0.002 0.000 0.343 84 R C -0.683 175.421 176.300 -0.326 0.000 1.227 84 R CA -0.263 55.719 56.100 -0.197 0.000 1.227 84 R CB 1.305 31.500 30.300 -0.175 0.000 1.436 84 R HN -0.003 nan 8.270 nan 0.000 0.595 85 S N 2.080 117.611 115.700 -0.281 0.000 2.537 85 S HA 0.099 4.567 4.470 -0.002 0.000 0.286 85 S C -0.955 173.495 174.600 -0.251 0.000 1.299 85 S CA -1.072 56.923 58.200 -0.341 0.000 1.067 85 S CB 0.632 63.770 63.200 -0.104 0.000 0.864 85 S HN 0.317 nan 8.310 nan 0.000 0.494 86 P HA 0.115 nan 4.420 nan 0.000 0.255 86 P C -0.505 176.733 177.300 -0.104 0.000 1.248 86 P CA 0.291 63.191 63.100 -0.333 0.000 0.807 86 P CB 0.008 31.422 31.700 -0.476 0.000 1.150 87 Y N 1.262 121.666 120.300 0.175 0.000 2.568 87 Y HA 0.525 5.074 4.550 -0.003 0.000 0.327 87 Y C 1.283 177.410 175.900 0.377 0.000 1.163 87 Y CA -1.405 56.838 58.100 0.237 0.000 1.219 87 Y CB 1.395 39.971 38.460 0.194 0.000 1.308 87 Y HN -0.266 nan 8.280 nan 0.000 0.503 88 R N -0.275 120.561 120.500 0.560 0.000 2.686 88 R HA 0.798 5.137 4.340 -0.002 0.000 0.283 88 R C -2.283 174.314 176.300 0.496 0.000 0.978 88 R CA -0.920 55.489 56.100 0.514 0.000 0.897 88 R CB 1.659 32.133 30.300 0.290 0.000 1.192 88 R HN 0.382 nan 8.270 nan 0.000 0.457 89 V N 1.773 121.957 119.914 0.450 0.000 2.555 89 V HA 0.563 4.682 4.120 -0.002 0.000 0.302 89 V C 0.031 176.238 176.094 0.190 0.000 1.038 89 V CA -0.498 61.980 62.300 0.297 0.000 0.887 89 V CB 1.856 33.813 31.823 0.224 0.000 0.991 89 V HN 1.057 nan 8.190 nan 0.000 0.434 90 T N 1.758 116.398 114.554 0.143 0.000 2.916 90 T HA 0.798 5.147 4.350 -0.002 0.000 0.292 90 T C -0.642 174.050 174.700 -0.013 0.000 1.064 90 T CA -0.781 61.263 62.100 -0.093 0.000 1.011 90 T CB 2.130 70.728 68.868 -0.451 0.000 1.152 90 T HN 0.589 nan 8.240 nan 0.000 0.510 91 M N 1.963 121.541 119.600 -0.036 0.000 2.383 91 M HA 0.424 4.903 4.480 -0.002 0.000 0.325 91 M C -0.523 175.970 176.300 0.323 0.000 1.092 91 M CA -0.344 55.050 55.300 0.156 0.000 0.961 91 M CB 0.982 33.656 32.600 0.124 0.000 1.672 91 M HN 0.813 nan 8.290 nan 0.000 0.438 92 N N 3.213 122.155 118.700 0.403 0.000 2.708 92 N HA -0.251 4.488 4.740 -0.002 0.000 0.251 92 N C -0.591 175.255 175.510 0.559 0.000 1.017 92 N CA 0.970 54.319 53.050 0.499 0.000 0.742 92 N CB -1.092 37.755 38.487 0.600 0.000 0.943 92 N HN 0.655 nan 8.380 nan 0.000 0.539 93 Y N -0.940 119.531 120.300 0.284 0.000 2.479 93 Y HA 0.364 4.913 4.550 -0.001 0.000 0.283 93 Y C 1.488 177.559 175.900 0.286 0.000 1.109 93 Y CA 0.744 59.013 58.100 0.281 0.000 1.239 93 Y CB 0.583 39.246 38.460 0.337 0.000 1.108 93 Y HN 0.258 nan 8.280 nan 0.000 0.548 94 A N -1.135 121.940 122.820 0.425 0.000 3.410 94 A HA 0.228 4.547 4.320 -0.002 0.000 0.276 94 A C 0.470 178.104 177.584 0.083 0.000 0.995 94 A CA -0.536 51.664 52.037 0.272 0.000 0.934 94 A CB -1.281 17.915 19.000 0.326 0.000 1.191 94 A HN 0.320 nan 8.150 nan 0.000 0.511 95 F N 1.229 121.063 119.950 -0.193 0.000 2.095 95 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 95 F C 2.108 177.690 175.800 -0.363 0.000 1.104 95 F CA 2.785 60.503 58.000 -0.471 0.000 1.232 95 F CB -0.033 38.234 39.000 -1.221 0.000 0.987 95 F HN 0.451 nan 8.300 nan 0.000 0.475 96 G N -0.573 108.249 108.800 0.037 0.000 2.476 96 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.218 96 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.218 96 G C 1.484 176.343 174.900 -0.069 0.000 1.164 96 G CA 0.951 46.120 45.100 0.114 0.000 0.768 96 G HN 0.453 nan 8.290 nan 0.000 0.560 97 Q N -0.378 119.391 119.800 -0.051 0.000 2.124 97 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 97 Q C 2.888 178.756 176.000 -0.221 0.000 0.977 97 Q CA 1.258 56.999 55.803 -0.103 0.000 0.850 97 Q CB -0.184 28.541 28.738 -0.021 0.000 0.901 97 Q HN 0.421 nan 8.270 nan 0.000 0.429 98 V N 1.046 120.816 119.914 -0.241 0.000 2.307 98 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 98 V C 2.133 177.993 176.094 -0.390 0.000 1.045 98 V CA 1.523 63.706 62.300 -0.194 0.000 1.024 98 V CB -0.395 31.319 31.823 -0.182 0.000 0.651 98 V HN 0.390 nan 8.190 nan 0.000 0.449 99 I N -0.245 119.920 120.570 -0.676 0.000 2.454 99 I HA -0.185 3.984 4.170 -0.002 0.000 0.254 99 I C 2.509 178.336 176.117 -0.482 0.000 1.156 99 I CA 1.364 62.200 61.300 -0.774 0.000 1.433 99 I CB -0.076 37.286 38.000 -1.062 0.000 1.082 99 I HN 0.325 nan 8.210 nan 0.000 0.432 100 E N 0.697 120.644 120.200 -0.421 0.000 2.072 100 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 100 E C 2.145 178.443 176.600 -0.503 0.000 0.985 100 E CA 1.267 57.450 56.400 -0.362 0.000 0.801 100 E CB -0.624 28.918 29.700 -0.265 0.000 0.750 100 E HN 0.638 nan 8.360 nan 0.000 0.452 101 G N 0.812 109.120 108.800 -0.821 0.000 2.418 101 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.217 101 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.217 101 G C 1.925 176.183 174.900 -1.070 0.000 1.158 101 G CA 1.086 45.282 45.100 -1.508 0.000 0.771 101 G HN 0.298 nan 8.290 nan 0.000 0.545 102 C N 0.876 119.776 119.300 -0.666 0.000 2.429 102 C HA 0.164 4.623 4.460 -0.002 0.000 0.277 102 C C 3.523 178.396 174.990 -0.195 0.000 1.262 102 C CA 0.924 59.828 59.018 -0.191 0.000 1.733 102 C CB -0.915 26.849 27.740 0.039 0.000 2.010 102 C HN 0.559 nan 8.230 nan 0.000 0.483 103 A N 0.897 123.552 122.820 -0.275 0.000 2.014 103 A HA -0.079 4.239 4.320 -0.002 0.000 0.218 103 A C 2.244 179.698 177.584 -0.216 0.000 1.163 103 A CA 1.891 53.770 52.037 -0.262 0.000 0.652 103 A CB -0.568 18.252 19.000 -0.301 0.000 0.808 103 A HN 0.696 nan 8.150 nan 0.000 0.449 104 S N 0.939 116.497 115.700 -0.237 0.000 2.470 104 S HA -0.128 4.341 4.470 -0.002 0.000 0.225 104 S C 1.559 176.077 174.600 -0.136 0.000 1.006 104 S CA 0.985 59.074 58.200 -0.185 0.000 0.934 104 S CB -0.408 62.669 63.200 -0.205 0.000 0.778 104 S HN 0.672 nan 8.310 nan 0.000 0.517 105 D N 2.231 122.553 120.400 -0.130 0.000 2.191 105 D HA -0.280 4.359 4.640 -0.002 0.000 0.195 105 D C 0.952 177.223 176.300 -0.048 0.000 1.003 105 D CA 1.597 55.557 54.000 -0.066 0.000 0.867 105 D CB -0.671 40.113 40.800 -0.026 0.000 0.926 105 D HN 0.592 nan 8.370 nan 0.000 0.450 106 R N -1.137 119.333 120.500 -0.050 0.000 3.647 106 R HA -0.123 4.216 4.340 -0.002 0.000 0.364 106 R C -0.005 176.289 176.300 -0.010 0.000 1.114 106 R CA 0.985 57.065 56.100 -0.034 0.000 0.896 106 R CB -1.700 28.581 30.300 -0.033 0.000 1.558 106 R HN 0.366 nan 8.270 nan 0.000 0.497 107 E N -0.113 120.089 120.200 0.004 0.000 3.534 107 E HA 0.043 4.392 4.350 -0.002 0.000 0.236 107 E C 0.135 176.777 176.600 0.071 0.000 1.100 107 E CA -0.036 56.379 56.400 0.024 0.000 0.860 107 E CB -0.065 29.639 29.700 0.006 0.000 3.156 107 E HN 0.356 nan 8.360 nan 0.000 0.569 108 E N 0.426 120.675 120.200 0.081 0.000 2.365 108 E HA 0.210 4.559 4.350 -0.002 0.000 0.188 108 E C 0.701 177.458 176.600 0.263 0.000 1.102 108 E CA 0.404 56.900 56.400 0.159 0.000 0.927 108 E CB 0.318 30.064 29.700 0.077 0.000 1.073 108 E HN 0.361 nan 8.360 nan 0.000 0.467 109 G N 0.372 109.265 108.800 0.156 0.000 3.342 109 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.252 109 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.252 109 G C 1.314 176.170 174.900 -0.074 0.000 1.011 109 G CA 0.229 45.360 45.100 0.051 0.000 0.869 109 G HN 0.316 nan 8.290 nan 0.000 0.514 110 T N -1.526 113.037 114.554 0.016 0.000 2.915 110 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 110 T C 2.121 176.748 174.700 -0.121 0.000 1.071 110 T CA 1.179 63.249 62.100 -0.049 0.000 1.132 110 T CB -0.474 68.398 68.868 0.007 0.000 0.878 110 T HN 0.564 nan 8.240 nan 0.000 0.479 111 W N 2.513 123.665 121.300 -0.245 0.000 2.465 111 W HA 0.233 4.892 4.660 -0.001 0.000 0.268 111 W C 0.161 176.388 176.519 -0.487 0.000 1.242 111 W CA -0.397 56.650 57.345 -0.497 0.000 1.248 111 W CB -0.819 28.169 29.460 -0.786 0.000 1.118 111 W HN 0.185 nan 8.180 nan 0.000 0.587 112 I N 4.481 124.328 120.570 -1.204 0.000 2.455 112 I HA -0.026 4.142 4.170 -0.002 0.000 0.303 112 I C 0.951 176.710 176.117 -0.596 0.000 1.180 112 I CA 0.311 60.923 61.300 -1.148 0.000 1.469 112 I CB -0.484 36.991 38.000 -0.875 0.000 1.480 112 I HN -0.174 nan 8.210 nan 0.000 0.669 113 T N 1.304 115.559 114.554 -0.498 0.000 2.847 113 T HA 0.211 4.560 4.350 -0.002 0.000 0.279 113 T C 1.295 175.884 174.700 -0.185 0.000 0.984 113 T CA -0.755 61.189 62.100 -0.260 0.000 0.988 113 T CB 1.632 70.404 68.868 -0.160 0.000 1.040 113 T HN 0.546 nan 8.240 nan 0.000 0.528 114 R N 0.517 120.951 120.500 -0.110 0.000 2.133 114 R HA -0.150 4.189 4.340 -0.002 0.000 0.247 114 R C 2.409 178.693 176.300 -0.027 0.000 1.151 114 R CA 2.066 58.124 56.100 -0.069 0.000 0.971 114 R CB -1.272 29.002 30.300 -0.044 0.000 0.866 114 R HN 0.903 nan 8.270 nan 0.000 0.447 115 G N -0.049 108.753 108.800 0.004 0.000 2.418 115 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 115 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 115 G C 1.425 176.382 174.900 0.096 0.000 1.158 115 G CA 0.921 46.061 45.100 0.066 0.000 0.771 115 G HN 0.245 nan 8.290 nan 0.000 0.545 116 V N 0.529 120.462 119.914 0.033 0.000 2.295 116 V HA -0.176 3.943 4.120 -0.002 0.000 0.246 116 V C 3.021 179.163 176.094 0.080 0.000 1.049 116 V CA 1.492 63.811 62.300 0.032 0.000 1.024 116 V CB -0.530 31.053 31.823 -0.399 0.000 0.648 116 V HN 0.244 nan 8.190 nan 0.000 0.447 117 V N -0.048 119.841 119.914 -0.042 0.000 2.287 117 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 117 V C 2.452 178.634 176.094 0.148 0.000 1.053 117 V CA 2.262 64.565 62.300 0.006 0.000 1.027 117 V CB -0.678 31.109 31.823 -0.060 0.000 0.646 117 V HN 0.613 nan 8.190 nan 0.000 0.447 118 E N 0.136 120.400 120.200 0.106 0.000 2.058 118 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 118 E C 2.347 179.043 176.600 0.160 0.000 0.997 118 E CA 1.369 57.836 56.400 0.111 0.000 0.801 118 E CB -0.393 29.342 29.700 0.058 0.000 0.746 118 E HN 0.600 nan 8.360 nan 0.000 0.450 119 A N 0.698 123.629 122.820 0.184 0.000 1.865 119 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 119 A C 1.881 179.537 177.584 0.119 0.000 1.191 119 A CA 1.562 53.697 52.037 0.163 0.000 0.623 119 A CB -0.896 18.235 19.000 0.219 0.000 0.826 119 A HN 0.293 nan 8.150 nan 0.000 0.444 120 Y N -1.332 119.060 120.300 0.153 0.000 2.439 120 Y HA -0.076 4.472 4.550 -0.002 0.000 0.292 120 Y C 2.253 178.164 175.900 0.017 0.000 1.130 120 Y CA 1.233 59.428 58.100 0.158 0.000 1.254 120 Y CB -0.684 37.944 38.460 0.280 0.000 1.000 120 Y HN 0.635 nan 8.280 nan 0.000 0.554 121 H N -0.248 118.897 119.070 0.125 0.000 2.423 121 H HA -0.054 4.501 4.556 -0.002 0.000 0.297 121 H C 2.254 177.509 175.328 -0.122 0.000 1.075 121 H CA 1.222 57.243 56.048 -0.045 0.000 1.342 121 H CB 0.240 30.047 29.762 0.074 0.000 1.395 121 H HN 0.108 nan 8.280 nan 0.000 0.530 122 R N -0.140 120.421 120.500 0.103 0.000 2.092 122 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 122 R C 2.278 178.548 176.300 -0.049 0.000 1.119 122 R CA 1.249 57.366 56.100 0.030 0.000 0.970 122 R CB -0.134 30.182 30.300 0.027 0.000 0.864 122 R HN 0.367 nan 8.270 nan 0.000 0.440 123 L N -0.628 120.538 121.223 -0.095 0.000 2.093 123 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 123 L C 2.540 179.268 176.870 -0.236 0.000 1.085 123 L CA 1.367 56.139 54.840 -0.113 0.000 0.755 123 L CB -0.521 41.441 42.059 -0.163 0.000 0.904 123 L HN 0.283 nan 8.230 nan 0.000 0.435 124 H N 0.477 119.203 119.070 -0.575 0.000 2.326 124 H HA -0.155 4.400 4.556 -0.002 0.000 0.301 124 H C 2.055 177.127 175.328 -0.426 0.000 1.081 124 H CA 1.742 57.305 56.048 -0.809 0.000 1.334 124 H CB 0.100 28.835 29.762 -1.711 0.000 1.385 124 H HN 0.265 nan 8.280 nan 0.000 0.504 125 E N -0.116 119.844 120.200 -0.400 0.000 2.268 125 E HA -0.078 4.270 4.350 -0.002 0.000 0.195 125 E C 1.510 177.973 176.600 -0.228 0.000 0.995 125 E CA 0.743 56.971 56.400 -0.287 0.000 0.836 125 E CB 0.104 29.771 29.700 -0.055 0.000 0.763 125 E HN 0.520 nan 8.360 nan 0.000 0.491 126 L N -0.398 120.712 121.223 -0.189 0.000 2.611 126 L HA 0.171 4.510 4.340 -0.002 0.000 0.229 126 L C 1.176 177.840 176.870 -0.344 0.000 1.137 126 L CA 0.214 54.972 54.840 -0.137 0.000 0.901 126 L CB 0.170 42.255 42.059 0.044 0.000 1.098 126 L HN 0.220 nan 8.230 nan 0.000 0.456 127 G N -0.069 108.486 108.800 -0.409 0.000 2.143 127 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.248 127 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.248 127 G C 0.380 174.926 174.900 -0.589 0.000 0.991 127 G CA 0.688 45.524 45.100 -0.440 0.000 0.689 127 G HN 0.565 nan 8.290 nan 0.000 0.522 128 H N -0.369 118.501 119.070 -0.333 0.000 2.681 128 H HA 0.609 5.163 4.556 -0.002 0.000 0.268 128 H C 1.653 176.603 175.328 -0.629 0.000 0.967 128 H CA 0.715 56.560 56.048 -0.338 0.000 1.233 128 H CB 0.626 30.280 29.762 -0.179 0.000 1.445 128 H HN 0.673 nan 8.280 nan 0.000 0.494 129 A N 1.752 124.259 122.820 -0.521 0.000 2.292 129 A HA 0.440 4.759 4.320 -0.002 0.000 0.319 129 A C -0.759 176.566 177.584 -0.433 0.000 1.206 129 A CA -0.519 51.327 52.037 -0.317 0.000 0.835 129 A CB 0.446 19.409 19.000 -0.062 0.000 1.164 129 A HN 0.355 nan 8.150 nan 0.000 0.505 130 H N 0.726 120.005 119.070 0.350 0.000 2.834 130 H HA 0.714 5.269 4.556 -0.002 0.000 0.369 130 H C -0.511 175.120 175.328 0.504 0.000 1.174 130 H CA -0.327 55.959 56.048 0.397 0.000 1.165 130 H CB 2.139 31.928 29.762 0.045 0.000 1.820 130 H HN 0.767 nan 8.280 nan 0.000 0.558 131 S N 0.985 116.979 115.700 0.489 0.000 2.549 131 S HA 0.582 5.051 4.470 -0.002 0.000 0.280 131 S C -0.926 173.780 174.600 0.178 0.000 1.109 131 S CA -0.787 57.543 58.200 0.217 0.000 0.905 131 S CB 1.472 64.633 63.200 -0.065 0.000 1.081 131 S HN 0.320 nan 8.310 nan 0.000 0.477 132 I N 2.135 122.738 120.570 0.055 0.000 2.378 132 I HA 0.494 4.663 4.170 -0.002 0.000 0.291 132 I C -0.372 175.713 176.117 -0.053 0.000 0.992 132 I CA -0.281 61.035 61.300 0.028 0.000 1.154 132 I CB 1.495 39.476 38.000 -0.032 0.000 1.315 132 I HN 0.708 nan 8.210 nan 0.000 0.448 133 E N 4.590 124.763 120.200 -0.045 0.000 2.191 133 E HA 0.643 4.992 4.350 -0.002 0.000 0.274 133 E C -1.110 175.291 176.600 -0.330 0.000 0.948 133 E CA -0.633 55.621 56.400 -0.244 0.000 0.802 133 E CB 2.016 31.579 29.700 -0.229 0.000 1.137 133 E HN 0.234 nan 8.360 nan 0.000 0.397 134 V N 2.861 122.440 119.914 -0.559 0.000 2.384 134 V HA 0.432 4.551 4.120 -0.002 0.000 0.287 134 V C -1.105 174.658 176.094 -0.552 0.000 1.020 134 V CA -0.869 61.178 62.300 -0.422 0.000 0.850 134 V CB 0.423 31.967 31.823 -0.465 0.000 0.987 134 V HN 0.607 nan 8.190 nan 0.000 0.436 135 W N 3.920 125.207 121.300 -0.021 0.000 2.587 135 W HA 0.767 5.426 4.660 -0.002 0.000 0.324 135 W C 0.045 176.648 176.519 0.141 0.000 1.040 135 W CA -0.809 56.558 57.345 0.036 0.000 1.222 135 W CB 1.410 30.913 29.460 0.071 0.000 1.381 135 W HN 0.368 nan 8.180 nan 0.000 0.483 136 R N 3.020 123.730 120.500 0.350 0.000 2.275 136 R HA 0.333 4.672 4.340 -0.002 0.000 0.326 136 R C 0.457 176.929 176.300 0.287 0.000 0.973 136 R CA -0.322 56.006 56.100 0.380 0.000 0.854 136 R CB -0.130 30.388 30.300 0.363 0.000 1.156 136 R HN 0.806 nan 8.270 nan 0.000 0.487 137 E N 1.761 122.107 120.200 0.243 0.000 3.141 137 E HA -0.320 4.028 4.350 -0.002 0.000 0.398 137 E C -0.321 176.389 176.600 0.182 0.000 1.504 137 E CA 1.726 58.225 56.400 0.166 0.000 1.266 137 E CB -1.034 28.747 29.700 0.134 0.000 1.586 137 E HN 0.653 nan 8.360 nan 0.000 0.497 138 D N 0.817 121.325 120.400 0.179 0.000 2.417 138 D HA 0.131 4.770 4.640 -0.002 0.000 0.207 138 D C -0.115 176.393 176.300 0.347 0.000 1.075 138 D CA 0.307 54.419 54.000 0.186 0.000 0.851 138 D CB 0.346 41.209 40.800 0.106 0.000 0.976 138 D HN 0.167 nan 8.370 nan 0.000 0.505 139 E N 0.801 121.196 120.200 0.325 0.000 2.242 139 E HA 0.239 4.588 4.350 -0.002 0.000 0.275 139 E C -0.686 176.071 176.600 0.262 0.000 1.002 139 E CA -0.835 55.749 56.400 0.306 0.000 0.841 139 E CB 1.403 31.203 29.700 0.167 0.000 1.109 139 E HN -0.134 nan 8.360 nan 0.000 0.394 140 L N 5.716 126.970 121.223 0.052 0.000 2.433 140 L HA 0.052 4.391 4.340 -0.002 0.000 0.275 140 L C 0.345 177.109 176.870 -0.176 0.000 1.128 140 L CA 0.376 54.981 54.840 -0.391 0.000 0.875 140 L CB 1.018 42.795 42.059 -0.470 0.000 1.171 140 L HN 0.522 nan 8.230 nan 0.000 0.463 141 V N 2.203 121.945 119.914 -0.286 0.000 3.605 141 V HA 0.771 4.890 4.120 -0.002 0.000 0.284 141 V C 0.668 176.467 176.094 -0.492 0.000 1.386 141 V CA 0.494 62.643 62.300 -0.252 0.000 1.053 141 V CB -0.467 31.213 31.823 -0.238 0.000 0.857 141 V HN 0.887 nan 8.190 nan 0.000 0.436 142 G N -1.797 106.564 108.800 -0.731 0.000 2.441 142 G HA2 0.711 4.670 3.960 -0.002 0.000 0.294 142 G HA3 0.711 4.670 3.960 -0.002 0.000 0.294 142 G C -0.572 173.741 174.900 -0.978 0.000 1.393 142 G CA 0.226 44.612 45.100 -1.189 0.000 0.796 142 G HN 1.233 nan 8.290 nan 0.000 0.494 143 G N -1.318 106.938 108.800 -0.907 0.000 2.327 143 G HA2 0.696 4.654 3.960 -0.002 0.000 0.291 143 G HA3 0.696 4.654 3.960 -0.002 0.000 0.291 143 G C -0.929 173.834 174.900 -0.228 0.000 1.290 143 G CA 0.262 45.109 45.100 -0.421 0.000 0.857 143 G HN 1.851 nan 8.290 nan 0.000 0.520 144 M N -1.321 118.222 119.600 -0.095 0.000 2.732 144 M HA 0.774 5.253 4.480 -0.002 0.000 0.272 144 M C -1.281 175.043 176.300 0.039 0.000 1.203 144 M CA -1.116 54.162 55.300 -0.036 0.000 0.841 144 M CB 2.184 34.699 32.600 -0.143 0.000 1.685 144 M HN 1.522 nan 8.290 nan 0.000 0.492 145 Y N -1.139 119.104 120.300 -0.094 0.000 2.655 145 Y HA 1.031 5.580 4.550 -0.001 0.000 0.336 145 Y C -0.657 175.315 175.900 0.120 0.000 1.154 145 Y CA -0.291 57.799 58.100 -0.016 0.000 1.055 145 Y CB 1.493 39.761 38.460 -0.320 0.000 1.295 145 Y HN 1.189 nan 8.280 nan 0.000 0.465 146 G N -0.135 108.835 108.800 0.283 0.000 2.489 146 G HA2 0.489 4.448 3.960 -0.002 0.000 0.305 146 G HA3 0.489 4.448 3.960 -0.002 0.000 0.305 146 G C -2.439 172.315 174.900 -0.245 0.000 1.311 146 G CA -0.655 44.316 45.100 -0.214 0.000 0.813 146 G HN 0.807 nan 8.290 nan 0.000 0.480 147 V N 0.954 120.494 119.914 -0.623 0.000 2.384 147 V HA 0.688 4.807 4.120 -0.002 0.000 0.287 147 V C 0.788 176.599 176.094 -0.472 0.000 1.020 147 V CA -0.307 61.712 62.300 -0.469 0.000 0.850 147 V CB 0.887 32.298 31.823 -0.686 0.000 0.987 147 V HN 1.320 nan 8.190 nan 0.000 0.436 148 A N 3.930 126.710 122.820 -0.067 0.000 2.388 148 A HA 0.609 4.928 4.320 -0.002 0.000 0.257 148 A C 0.114 177.831 177.584 0.220 0.000 1.095 148 A CA -0.137 52.062 52.037 0.270 0.000 0.791 148 A CB 0.553 19.775 19.000 0.371 0.000 1.029 148 A HN 0.847 nan 8.150 nan 0.000 0.489 149 Q N 1.068 121.049 119.800 0.302 0.000 3.180 149 Q HA 0.461 4.799 4.340 -0.002 0.000 0.317 149 Q C 0.427 176.590 176.000 0.273 0.000 0.824 149 Q CA 0.971 56.920 55.803 0.243 0.000 0.926 149 Q CB 0.271 29.130 28.738 0.201 0.000 1.487 149 Q HN 1.996 nan 8.270 nan 0.000 0.389 150 G N -0.048 108.937 108.800 0.309 0.000 2.552 150 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.267 150 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.267 150 G C 0.675 175.744 174.900 0.281 0.000 1.174 150 G CA 0.331 45.584 45.100 0.255 0.000 0.955 150 G HN 0.745 nan 8.290 nan 0.000 0.546 151 T N -0.733 113.936 114.554 0.193 0.000 3.107 151 T HA 0.534 4.882 4.350 -0.002 0.000 0.249 151 T C 0.719 175.593 174.700 0.290 0.000 1.096 151 T CA 1.317 63.488 62.100 0.119 0.000 1.012 151 T CB 0.288 69.149 68.868 -0.011 0.000 0.977 151 T HN 1.340 nan 8.240 nan 0.000 0.527 152 L N 0.942 122.392 121.223 0.380 0.000 2.322 152 L HA 0.767 5.106 4.340 -0.002 0.000 0.279 152 L C -1.335 175.874 176.870 0.566 0.000 1.036 152 L CA -1.677 53.427 54.840 0.440 0.000 0.807 152 L CB 1.338 43.561 42.059 0.274 0.000 1.226 152 L HN 0.193 nan 8.230 nan 0.000 0.433 153 F N 4.819 125.003 119.950 0.390 0.000 2.477 153 F HA 0.488 5.013 4.527 -0.003 0.000 0.335 153 F C -0.632 175.238 175.800 0.116 0.000 1.130 153 F CA -0.666 57.485 58.000 0.251 0.000 0.948 153 F CB 1.059 40.132 39.000 0.122 0.000 1.154 153 F HN 0.520 nan 8.300 nan 0.000 0.439 154 C N 5.007 123.956 119.300 -0.586 0.000 2.281 154 C HA 0.583 5.042 4.460 -0.002 0.000 0.336 154 C C 0.994 175.618 174.990 -0.610 0.000 1.217 154 C CA -0.791 57.996 59.018 -0.386 0.000 1.730 154 C CB -0.534 27.120 27.740 -0.143 0.000 2.338 154 C HN 1.010 nan 8.230 nan 0.000 0.521 155 G N 3.027 111.643 108.800 -0.308 0.000 2.364 155 G HA2 0.301 4.260 3.960 -0.002 0.000 0.267 155 G HA3 0.301 4.260 3.960 -0.002 0.000 0.267 155 G C 0.582 175.288 174.900 -0.324 0.000 1.233 155 G CA 0.007 44.964 45.100 -0.239 0.000 0.885 155 G HN 0.757 nan 8.290 nan 0.000 0.490 156 E N 0.726 120.648 120.200 -0.463 0.000 2.065 156 E HA 0.101 4.449 4.350 -0.002 0.000 0.191 156 E C 0.972 177.308 176.600 -0.440 0.000 0.960 156 E CA 0.703 56.798 56.400 -0.507 0.000 0.824 156 E CB 0.556 29.749 29.700 -0.846 0.000 0.793 156 E HN 0.452 nan 8.360 nan 0.000 0.459 157 S N -0.801 114.523 115.700 -0.626 0.000 2.567 157 S HA 0.586 5.054 4.470 -0.002 0.000 0.270 157 S C -1.285 173.214 174.600 -0.168 0.000 1.152 157 S CA -0.769 57.275 58.200 -0.261 0.000 0.835 157 S CB 0.767 63.938 63.200 -0.049 0.000 1.115 157 S HN 0.160 nan 8.310 nan 0.000 0.459 158 M N 1.960 121.545 119.600 -0.025 0.000 2.667 158 M HA 0.925 5.404 4.480 -0.002 0.000 0.286 158 M C -1.457 174.913 176.300 0.116 0.000 1.270 158 M CA -0.920 54.390 55.300 0.017 0.000 0.826 158 M CB 1.961 34.529 32.600 -0.053 0.000 1.743 158 M HN 0.775 nan 8.290 nan 0.000 0.460 159 F N -0.771 119.117 119.950 -0.104 0.000 2.678 159 F HA 0.839 5.365 4.527 -0.002 0.000 0.308 159 F C -1.737 173.977 175.800 -0.143 0.000 1.118 159 F CA -0.591 57.338 58.000 -0.119 0.000 0.959 159 F CB 1.619 40.550 39.000 -0.116 0.000 1.305 159 F HN 0.849 nan 8.300 nan 0.000 0.443 160 S N 2.062 117.614 115.700 -0.246 0.000 2.548 160 S HA 0.631 5.100 4.470 -0.002 0.000 0.276 160 S C -0.420 174.110 174.600 -0.117 0.000 1.129 160 S CA -0.709 57.279 58.200 -0.353 0.000 0.931 160 S CB 1.654 64.698 63.200 -0.261 0.000 1.068 160 S HN 0.812 nan 8.310 nan 0.000 0.480 161 R N 2.713 123.130 120.500 -0.139 0.000 2.509 161 R HA 0.395 4.734 4.340 -0.002 0.000 0.297 161 R C -0.491 175.789 176.300 -0.034 0.000 0.951 161 R CA 0.146 56.235 56.100 -0.018 0.000 1.103 161 R CB 0.348 30.688 30.300 0.066 0.000 1.283 161 R HN 0.676 nan 8.270 nan 0.000 0.534 162 M N 0.702 120.257 119.600 -0.076 0.000 2.371 162 M HA 0.214 4.693 4.480 -0.002 0.000 0.287 162 M C -1.066 175.248 176.300 0.023 0.000 1.149 162 M CA -0.784 54.526 55.300 0.017 0.000 0.929 162 M CB 3.027 35.685 32.600 0.097 0.000 1.683 162 M HN -0.215 nan 8.290 nan 0.000 0.470 163 E N 2.223 122.448 120.200 0.042 0.000 2.708 163 E HA -0.104 4.245 4.350 -0.002 0.000 0.260 163 E C -0.057 176.507 176.600 -0.059 0.000 0.937 163 E CA 1.749 58.128 56.400 -0.035 0.000 0.953 163 E CB -0.124 29.541 29.700 -0.059 0.000 0.915 163 E HN 0.729 nan 8.360 nan 0.000 0.487 164 N N 1.265 119.870 118.700 -0.158 0.000 2.828 164 N HA -0.355 4.384 4.740 -0.002 0.000 0.248 164 N C 0.607 176.122 175.510 0.008 0.000 1.044 164 N CA 0.318 53.257 53.050 -0.186 0.000 0.851 164 N CB -0.771 37.334 38.487 -0.637 0.000 1.136 164 N HN 0.502 nan 8.380 nan 0.000 0.572 165 A N 0.010 122.783 122.820 -0.078 0.000 1.898 165 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 165 A C 2.209 179.635 177.584 -0.262 0.000 1.181 165 A CA 1.921 53.764 52.037 -0.323 0.000 0.620 165 A CB -0.433 18.216 19.000 -0.585 0.000 0.819 165 A HN 0.344 nan 8.150 nan 0.000 0.442 166 S N 0.069 115.631 115.700 -0.230 0.000 2.365 166 S HA -0.208 4.261 4.470 -0.002 0.000 0.221 166 S C 1.987 176.519 174.600 -0.112 0.000 1.037 166 S CA 1.809 59.904 58.200 -0.175 0.000 1.060 166 S CB -0.349 62.805 63.200 -0.076 0.000 0.974 166 S HN 0.627 nan 8.310 nan 0.000 0.427 167 K N 0.463 120.819 120.400 -0.073 0.000 2.074 167 K HA -0.130 4.189 4.320 -0.002 0.000 0.209 167 K C 2.318 178.849 176.600 -0.115 0.000 1.048 167 K CA 1.719 57.958 56.287 -0.081 0.000 0.926 167 K CB -0.695 31.758 32.500 -0.079 0.000 0.713 167 K HN 0.351 nan 8.250 nan 0.000 0.444 168 T N 1.271 115.769 114.554 -0.093 0.000 2.622 168 T HA -0.204 4.145 4.350 -0.002 0.000 0.266 168 T C 2.073 176.688 174.700 -0.142 0.000 1.047 168 T CA 1.604 63.628 62.100 -0.126 0.000 1.159 168 T CB -0.438 68.473 68.868 0.072 0.000 0.863 168 T HN 0.384 nan 8.240 nan 0.000 0.422 169 A N 1.855 124.604 122.820 -0.118 0.000 1.884 169 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 169 A C 2.302 179.863 177.584 -0.038 0.000 1.197 169 A CA 1.440 53.421 52.037 -0.093 0.000 0.637 169 A CB -0.999 17.906 19.000 -0.159 0.000 0.827 169 A HN 0.383 nan 8.150 nan 0.000 0.450 170 L N -0.567 120.617 121.223 -0.065 0.000 2.046 170 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 170 L C 2.399 179.279 176.870 0.017 0.000 1.077 170 L CA 2.108 56.939 54.840 -0.015 0.000 0.747 170 L CB -1.085 40.938 42.059 -0.060 0.000 0.896 170 L HN 0.557 nan 8.230 nan 0.000 0.432 171 L N -1.247 119.926 121.223 -0.082 0.000 1.976 171 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 171 L C 2.427 179.237 176.870 -0.100 0.000 1.071 171 L CA 1.374 56.131 54.840 -0.139 0.000 0.746 171 L CB -0.226 41.640 42.059 -0.321 0.000 0.890 171 L HN 0.024 nan 8.230 nan 0.000 0.432 172 V N -0.276 119.567 119.914 -0.118 0.000 2.343 172 V HA -0.322 3.797 4.120 -0.002 0.000 0.247 172 V C 2.227 178.353 176.094 0.054 0.000 1.051 172 V CA 2.082 64.371 62.300 -0.018 0.000 1.036 172 V CB -0.903 30.929 31.823 0.015 0.000 0.654 172 V HN 0.529 nan 8.190 nan 0.000 0.451 173 F N 0.806 120.726 119.950 -0.049 0.000 2.043 173 F HA -0.276 4.249 4.527 -0.003 0.000 0.297 173 F C 2.528 178.347 175.800 0.031 0.000 1.121 173 F CA 1.923 59.898 58.000 -0.040 0.000 1.199 173 F CB -0.963 37.956 39.000 -0.135 0.000 0.968 173 F HN 0.137 nan 8.300 nan 0.000 0.478 174 C N 0.868 120.147 119.300 -0.035 0.000 2.401 174 C HA -0.230 4.229 4.460 -0.002 0.000 0.276 174 C C 2.738 177.698 174.990 -0.051 0.000 1.233 174 C CA 1.638 60.630 59.018 -0.043 0.000 1.753 174 C CB -1.308 26.475 27.740 0.071 0.000 2.029 174 C HN 0.585 nan 8.230 nan 0.000 0.478 175 E N 0.053 120.230 120.200 -0.037 0.000 2.038 175 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 175 E C 2.311 178.878 176.600 -0.055 0.000 1.000 175 E CA 1.041 57.423 56.400 -0.029 0.000 0.803 175 E CB -0.237 29.467 29.700 0.006 0.000 0.750 175 E HN 0.563 nan 8.360 nan 0.000 0.448 176 E N 0.292 120.466 120.200 -0.044 0.000 2.058 176 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 176 E C 1.905 178.546 176.600 0.068 0.000 0.997 176 E CA 0.779 57.191 56.400 0.019 0.000 0.801 176 E CB -0.335 29.386 29.700 0.036 0.000 0.746 176 E HN 0.150 nan 8.360 nan 0.000 0.450 177 F N 2.118 121.860 119.950 -0.345 0.000 2.043 177 F HA -0.230 4.295 4.527 -0.003 0.000 0.297 177 F C 2.369 177.996 175.800 -0.290 0.000 1.121 177 F CA 1.849 59.573 58.000 -0.460 0.000 1.199 177 F CB -0.608 37.902 39.000 -0.816 0.000 0.968 177 F HN 0.003 nan 8.300 nan 0.000 0.478 178 I N -1.730 118.733 120.570 -0.178 0.000 2.394 178 I HA -0.039 4.130 4.170 -0.002 0.000 0.251 178 I C 2.497 178.479 176.117 -0.225 0.000 1.136 178 I CA 1.344 62.510 61.300 -0.222 0.000 1.425 178 I CB -1.922 36.025 38.000 -0.088 0.000 1.079 178 I HN 0.207 nan 8.210 nan 0.000 0.425 179 G N 0.524 109.187 108.800 -0.229 0.000 2.462 179 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.220 179 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.220 179 G C 1.063 175.704 174.900 -0.432 0.000 1.121 179 G CA 0.794 45.698 45.100 -0.327 0.000 0.758 179 G HN 0.621 nan 8.290 nan 0.000 0.559 180 H N -1.520 117.444 119.070 -0.177 0.000 2.581 180 H HA 0.397 4.952 4.556 -0.002 0.000 0.275 180 H C 1.653 176.777 175.328 -0.341 0.000 1.126 180 H CA 0.074 55.992 56.048 -0.217 0.000 1.097 180 H CB 0.823 30.484 29.762 -0.168 0.000 1.626 180 H HN 0.355 nan 8.280 nan 0.000 0.565 181 G N 0.109 108.746 108.800 -0.271 0.000 2.218 181 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 181 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 181 G C 0.886 175.495 174.900 -0.485 0.000 0.994 181 G CA -0.318 44.603 45.100 -0.298 0.000 0.637 181 G HN 0.647 nan 8.290 nan 0.000 0.505 182 G N 0.027 108.285 108.800 -0.904 0.000 2.321 182 G HA2 0.407 4.365 3.960 -0.002 0.000 0.237 182 G HA3 0.407 4.365 3.960 -0.002 0.000 0.237 182 G C 0.651 175.021 174.900 -0.883 0.000 1.282 182 G CA 0.986 45.058 45.100 -1.714 0.000 0.886 182 G HN 0.342 nan 8.290 nan 0.000 0.528 183 K N 0.431 120.572 120.400 -0.431 0.000 2.367 183 K HA 0.419 4.738 4.320 -0.002 0.000 0.198 183 K C 0.610 177.310 176.600 0.167 0.000 1.132 183 K CA 0.193 56.458 56.287 -0.038 0.000 0.941 183 K CB 0.341 32.864 32.500 0.039 0.000 1.052 183 K HN 0.409 nan 8.250 nan 0.000 0.507 184 L N 0.208 121.577 121.223 0.243 0.000 2.479 184 L HA 0.524 4.863 4.340 -0.002 0.000 0.255 184 L C -1.541 175.508 176.870 0.299 0.000 1.026 184 L CA -0.961 53.931 54.840 0.088 0.000 0.842 184 L CB 2.174 44.103 42.059 -0.218 0.000 1.444 184 L HN -0.091 nan 8.230 nan 0.000 0.409 185 I N 1.462 122.070 120.570 0.065 0.000 2.499 185 I HA 0.220 4.388 4.170 -0.002 0.000 0.288 185 I C -1.208 174.897 176.117 -0.021 0.000 1.048 185 I CA -0.538 60.829 61.300 0.113 0.000 1.062 185 I CB 2.110 40.173 38.000 0.105 0.000 1.238 185 I HN 0.439 nan 8.210 nan 0.000 0.426 186 D N 4.978 125.387 120.400 0.014 0.000 2.277 186 D HA 0.218 4.857 4.640 -0.002 0.000 0.249 186 D C 0.104 176.297 176.300 -0.177 0.000 1.134 186 D CA -0.162 53.780 54.000 -0.097 0.000 0.863 186 D CB 1.275 42.052 40.800 -0.038 0.000 1.143 186 D HN 0.509 nan 8.370 nan 0.000 0.458 187 C N 3.561 122.721 119.300 -0.233 0.000 2.974 187 C HA 0.167 4.625 4.460 -0.002 0.000 0.282 187 C C 1.518 176.308 174.990 -0.333 0.000 1.292 187 C CA -0.215 58.656 59.018 -0.246 0.000 1.710 187 C CB -1.663 25.958 27.740 -0.200 0.000 2.036 187 C HN 0.798 nan 8.230 nan 0.000 0.629 188 Q N -0.425 119.134 119.800 -0.400 0.000 2.102 188 Q HA -0.324 4.015 4.340 -0.002 0.000 0.357 188 Q C 0.323 176.117 176.000 -0.342 0.000 1.653 188 Q CA 1.970 57.474 55.803 -0.499 0.000 0.907 188 Q CB -1.409 26.772 28.738 -0.928 0.000 1.812 188 Q HN 0.406 nan 8.270 nan 0.000 0.795 189 V N 1.559 121.245 119.914 -0.380 0.000 2.459 189 V HA 0.367 4.486 4.120 -0.002 0.000 0.295 189 V C -0.337 175.605 176.094 -0.253 0.000 1.029 189 V CA -0.568 61.553 62.300 -0.299 0.000 0.874 189 V CB 1.624 33.218 31.823 -0.383 0.000 0.985 189 V HN 0.331 nan 8.190 nan 0.000 0.438 190 L N 6.594 127.703 121.223 -0.189 0.000 2.410 190 L HA 0.388 4.727 4.340 -0.002 0.000 0.273 190 L C -0.061 176.725 176.870 -0.140 0.000 1.152 190 L CA 0.570 55.321 54.840 -0.149 0.000 0.855 190 L CB 0.711 42.704 42.059 -0.110 0.000 1.129 190 L HN 1.041 nan 8.230 nan 0.000 0.463 191 N N 1.367 119.995 118.700 -0.120 0.000 3.167 191 N HA 0.331 5.070 4.740 -0.002 0.000 0.323 191 N C 0.012 175.485 175.510 -0.062 0.000 1.478 191 N CA -0.620 52.373 53.050 -0.094 0.000 0.753 191 N CB 0.614 39.045 38.487 -0.093 0.000 1.721 191 N HN 0.403 nan 8.380 nan 0.000 0.618 192 D N -1.701 118.678 120.400 -0.035 0.000 2.084 192 D HA -0.121 4.517 4.640 -0.002 0.000 0.196 192 D C 1.347 177.654 176.300 0.011 0.000 0.985 192 D CA 1.496 55.486 54.000 -0.017 0.000 0.826 192 D CB -0.369 40.426 40.800 -0.008 0.000 0.978 192 D HN 0.680 nan 8.370 nan 0.000 0.456 193 H N 0.142 119.173 119.070 -0.064 0.000 2.289 193 H HA -0.146 4.409 4.556 -0.001 0.000 0.296 193 H C 2.116 177.408 175.328 -0.060 0.000 1.091 193 H CA 2.270 58.282 56.048 -0.060 0.000 1.274 193 H CB -0.702 29.020 29.762 -0.066 0.000 1.364 193 H HN 0.039 nan 8.280 nan 0.000 0.490 194 T N -0.631 113.820 114.554 -0.172 0.000 2.746 194 T HA -0.134 4.215 4.350 -0.002 0.000 0.267 194 T C 2.150 176.751 174.700 -0.166 0.000 1.039 194 T CA 1.736 63.699 62.100 -0.228 0.000 1.142 194 T CB -0.798 67.978 68.868 -0.153 0.000 0.866 194 T HN 0.543 nan 8.240 nan 0.000 0.444 195 A N 1.057 123.809 122.820 -0.113 0.000 1.933 195 A HA -0.047 4.271 4.320 -0.002 0.000 0.218 195 A C 2.554 180.083 177.584 -0.092 0.000 1.175 195 A CA 2.250 54.234 52.037 -0.088 0.000 0.628 195 A CB -0.892 18.066 19.000 -0.070 0.000 0.814 195 A HN 0.713 nan 8.150 nan 0.000 0.444 196 S N -0.675 114.966 115.700 -0.097 0.000 2.515 196 S HA 0.086 4.555 4.470 -0.002 0.000 0.231 196 S C 1.365 175.932 174.600 -0.055 0.000 0.987 196 S CA 1.055 59.202 58.200 -0.088 0.000 0.936 196 S CB -0.364 62.810 63.200 -0.043 0.000 0.766 196 S HN 0.421 nan 8.310 nan 0.000 0.528 197 L N 0.436 121.604 121.223 -0.092 0.000 2.607 197 L HA 0.412 4.751 4.340 -0.002 0.000 0.228 197 L C 1.749 178.626 176.870 0.011 0.000 1.123 197 L CA 0.439 55.253 54.840 -0.044 0.000 0.890 197 L CB 0.257 42.212 42.059 -0.174 0.000 1.103 197 L HN 0.583 nan 8.230 nan 0.000 0.468 198 G N -0.528 108.266 108.800 -0.010 0.000 2.205 198 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.180 198 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.180 198 G C 0.416 175.325 174.900 0.015 0.000 1.004 198 G CA -0.206 44.910 45.100 0.027 0.000 0.670 198 G HN 0.369 nan 8.290 nan 0.000 0.496 199 A N -0.236 122.562 122.820 -0.036 0.000 2.466 199 A HA 0.632 4.951 4.320 -0.002 0.000 0.238 199 A C 1.033 178.603 177.584 -0.024 0.000 1.074 199 A CA 0.976 52.981 52.037 -0.053 0.000 0.774 199 A CB -0.035 18.906 19.000 -0.098 0.000 1.015 199 A HN 2.135 nan 8.150 nan 0.000 0.498 200 C N 0.252 119.544 119.300 -0.013 0.000 3.291 200 C HA 0.828 5.287 4.460 -0.002 0.000 0.316 200 C C -0.735 174.262 174.990 0.012 0.000 1.391 200 C CA -0.890 58.141 59.018 0.022 0.000 1.394 200 C CB 0.632 28.430 27.740 0.097 0.000 1.744 200 C HN 0.909 nan 8.230 nan 0.000 0.461 201 E N 0.977 121.195 120.200 0.029 0.000 2.214 201 E HA 0.788 5.137 4.350 -0.002 0.000 0.274 201 E C -0.532 176.123 176.600 0.091 0.000 0.977 201 E CA -0.502 55.916 56.400 0.031 0.000 0.827 201 E CB 1.980 31.687 29.700 0.012 0.000 1.130 201 E HN 0.764 nan 8.360 nan 0.000 0.394 202 I N -2.080 118.559 120.570 0.114 0.000 2.894 202 I HA 0.554 4.723 4.170 -0.002 0.000 0.302 202 I C -2.867 173.343 176.117 0.155 0.000 1.188 202 I CA -3.210 58.199 61.300 0.181 0.000 1.014 202 I CB 2.165 40.350 38.000 0.308 0.000 1.242 202 I HN 0.182 nan 8.210 nan 0.000 0.430 203 P HA 0.076 nan 4.420 nan 0.000 0.267 203 P C 0.343 177.732 177.300 0.148 0.000 1.200 203 P CA -0.145 63.023 63.100 0.115 0.000 0.772 203 P CB 0.596 32.350 31.700 0.090 0.000 0.855 204 R N 3.793 124.369 120.500 0.127 0.000 2.091 204 R HA -0.217 4.122 4.340 -0.002 0.000 0.238 204 R C 2.020 178.420 176.300 0.165 0.000 1.136 204 R CA 1.798 57.998 56.100 0.167 0.000 0.959 204 R CB -0.281 30.092 30.300 0.122 0.000 0.856 204 R HN 0.346 nan 8.270 nan 0.000 0.437 205 R N 0.196 120.753 120.500 0.095 0.000 2.159 205 R HA -0.127 4.211 4.340 -0.002 0.000 0.237 205 R C 1.415 177.722 176.300 0.011 0.000 1.131 205 R CA 1.972 58.101 56.100 0.048 0.000 0.982 205 R CB -0.093 30.222 30.300 0.025 0.000 0.868 205 R HN 0.359 nan 8.270 nan 0.000 0.453 206 D N -0.955 119.469 120.400 0.039 0.000 2.183 206 D HA -0.144 4.495 4.640 -0.002 0.000 0.205 206 D C 1.388 177.678 176.300 -0.018 0.000 0.962 206 D CA 0.776 54.732 54.000 -0.074 0.000 0.849 206 D CB -0.022 40.798 40.800 0.032 0.000 0.978 206 D HN 0.266 nan 8.370 nan 0.000 0.488 207 Y N 2.064 122.450 120.300 0.143 0.000 2.242 207 Y HA -0.107 4.441 4.550 -0.003 0.000 0.291 207 Y C 2.111 178.112 175.900 0.169 0.000 1.137 207 Y CA 1.052 59.306 58.100 0.258 0.000 1.181 207 Y CB -0.402 38.163 38.460 0.176 0.000 0.989 207 Y HN -0.127 nan 8.280 nan 0.000 0.527 208 L N 0.083 121.264 121.223 -0.070 0.000 2.046 208 L HA -0.246 4.092 4.340 -0.002 0.000 0.208 208 L C 2.378 179.149 176.870 -0.165 0.000 1.077 208 L CA 1.369 56.119 54.840 -0.149 0.000 0.747 208 L CB -0.733 41.321 42.059 -0.009 0.000 0.896 208 L HN 0.251 nan 8.230 nan 0.000 0.432 209 N N -0.174 118.431 118.700 -0.158 0.000 2.069 209 N HA -0.222 4.517 4.740 -0.002 0.000 0.191 209 N C 1.895 177.323 175.510 -0.136 0.000 1.031 209 N CA 1.673 54.615 53.050 -0.180 0.000 0.852 209 N CB -0.344 37.969 38.487 -0.291 0.000 1.018 209 N HN 0.369 nan 8.380 nan 0.000 0.423 210 Y N 0.929 121.192 120.300 -0.061 0.000 2.224 210 Y HA -0.118 4.430 4.550 -0.003 0.000 0.289 210 Y C 2.476 178.307 175.900 -0.115 0.000 1.146 210 Y CA 0.187 58.264 58.100 -0.038 0.000 1.182 210 Y CB -0.176 38.291 38.460 0.010 0.000 0.983 210 Y HN 0.087 nan 8.280 nan 0.000 0.524 211 L N 1.706 122.844 121.223 -0.141 0.000 1.955 211 L HA -0.277 4.062 4.340 -0.002 0.000 0.213 211 L C 2.052 178.901 176.870 -0.036 0.000 1.072 211 L CA 2.463 57.190 54.840 -0.188 0.000 0.755 211 L CB -1.112 40.707 42.059 -0.401 0.000 0.888 211 L HN 0.476 nan 8.230 nan 0.000 0.432 212 N N -0.397 118.281 118.700 -0.036 0.000 2.573 212 N HA -0.245 4.494 4.740 -0.002 0.000 0.187 212 N C 1.593 177.122 175.510 0.031 0.000 1.107 212 N CA 0.888 53.942 53.050 0.006 0.000 0.918 212 N CB -0.125 38.360 38.487 -0.003 0.000 0.966 212 N HN 0.468 nan 8.380 nan 0.000 0.448 213 Q N 0.123 119.951 119.800 0.046 0.000 2.259 213 Q HA 0.280 4.619 4.340 -0.002 0.000 0.201 213 Q C 1.899 177.951 176.000 0.086 0.000 0.938 213 Q CA 0.916 56.761 55.803 0.071 0.000 0.872 213 Q CB 0.134 28.933 28.738 0.101 0.000 0.971 213 Q HN 0.391 nan 8.270 nan 0.000 0.494 214 M N -0.244 119.416 119.600 0.101 0.000 2.510 214 M HA 0.099 4.578 4.480 -0.002 0.000 0.256 214 M C 1.644 178.015 176.300 0.118 0.000 1.132 214 M CA 0.404 55.770 55.300 0.111 0.000 1.105 214 M CB 0.177 32.857 32.600 0.133 0.000 1.375 214 M HN 0.098 nan 8.290 nan 0.000 0.477 215 R N 1.218 121.782 120.500 0.108 0.000 2.120 215 R HA -0.066 4.272 4.340 -0.002 0.000 0.234 215 R C 1.335 177.704 176.300 0.115 0.000 1.123 215 R CA 1.203 57.376 56.100 0.121 0.000 0.975 215 R CB -0.701 29.659 30.300 0.101 0.000 0.866 215 R HN 0.365 nan 8.270 nan 0.000 0.446 216 L N 1.347 122.625 121.223 0.092 0.000 2.628 216 L HA 0.260 4.599 4.340 -0.002 0.000 0.229 216 L C 1.168 178.086 176.870 0.080 0.000 1.137 216 L CA -0.259 54.632 54.840 0.084 0.000 0.909 216 L CB 0.374 42.473 42.059 0.065 0.000 1.137 216 L HN 0.265 nan 8.230 nan 0.000 0.470 217 G N 1.000 109.851 108.800 0.086 0.000 2.508 217 G HA2 0.583 4.542 3.960 -0.002 0.000 0.278 217 G HA3 0.583 4.542 3.960 -0.002 0.000 0.278 217 G C -0.386 174.561 174.900 0.078 0.000 1.389 217 G CA -0.411 44.730 45.100 0.068 0.000 1.050 217 G HN 0.355 nan 8.290 nan 0.000 0.522 218 R N -1.922 118.606 120.500 0.047 0.000 2.687 218 R HA 0.523 4.862 4.340 -0.002 0.000 0.265 218 R C -1.523 174.763 176.300 -0.023 0.000 1.048 218 R CA -0.895 55.236 56.100 0.051 0.000 0.884 218 R CB 0.683 31.023 30.300 0.066 0.000 1.258 218 R HN 0.404 nan 8.270 nan 0.000 0.469 219 L N 0.218 121.414 121.223 -0.046 0.000 2.299 219 L HA 0.668 5.007 4.340 -0.002 0.000 0.268 219 L C -2.060 174.765 176.870 -0.076 0.000 1.012 219 L CA -2.804 51.926 54.840 -0.183 0.000 0.816 219 L CB 1.290 43.049 42.059 -0.500 0.000 1.355 219 L HN 0.437 nan 8.230 nan 0.000 0.457 220 P HA 0.013 nan 4.420 nan 0.000 0.266 220 P C -0.036 177.283 177.300 0.032 0.000 1.193 220 P CA 0.009 63.085 63.100 -0.039 0.000 0.770 220 P CB 0.345 31.974 31.700 -0.117 0.000 0.836 221 N N 1.486 120.212 118.700 0.043 0.000 2.519 221 N HA -0.129 4.609 4.740 -0.002 0.000 0.186 221 N C 0.702 176.269 175.510 0.095 0.000 1.062 221 N CA 1.038 54.136 53.050 0.079 0.000 0.910 221 N CB -0.378 38.146 38.487 0.061 0.000 0.958 221 N HN 0.633 nan 8.380 nan 0.000 0.445 222 N N -1.523 117.212 118.700 0.059 0.000 2.177 222 N HA 0.025 4.764 4.740 -0.002 0.000 0.218 222 N C 1.107 176.619 175.510 0.003 0.000 1.182 222 N CA -0.370 52.710 53.050 0.049 0.000 0.882 222 N CB -0.244 38.252 38.487 0.015 0.000 1.052 222 N HN -0.067 nan 8.380 nan 0.000 0.519 223 F N 1.264 121.104 119.950 -0.183 0.000 2.154 223 F HA -0.095 4.431 4.527 -0.002 0.000 0.301 223 F C 0.695 176.288 175.800 -0.345 0.000 1.087 223 F CA 1.507 59.276 58.000 -0.385 0.000 1.274 223 F CB -0.081 38.557 39.000 -0.604 0.000 1.009 223 F HN 0.086 nan 8.300 nan 0.000 0.485 224 W N -0.145 121.167 121.300 0.020 0.000 3.316 224 W HA 0.332 4.990 4.660 -0.003 0.000 0.327 224 W C 0.102 176.648 176.519 0.046 0.000 1.232 224 W CA -0.410 56.911 57.345 -0.040 0.000 1.805 224 W CB -0.457 28.991 29.460 -0.020 0.000 1.090 224 W HN -0.419 nan 8.180 nan 0.000 0.654 225 V N 3.221 123.250 119.914 0.192 0.000 2.673 225 V HA -0.003 4.116 4.120 -0.002 0.000 0.303 225 V C -1.638 174.573 176.094 0.195 0.000 1.046 225 V CA -1.429 60.975 62.300 0.173 0.000 1.126 225 V CB 0.301 32.184 31.823 0.101 0.000 0.934 225 V HN -0.262 nan 8.190 nan 0.000 0.487 226 P HA 0.216 nan 4.420 nan 0.000 0.264 226 P C -0.384 177.159 177.300 0.405 0.000 1.193 226 P CA 0.272 63.596 63.100 0.374 0.000 0.763 226 P CB 0.342 32.240 31.700 0.330 0.000 0.810 227 R N 1.784 122.534 120.500 0.417 0.000 2.921 227 R HA 0.617 4.956 4.340 -0.002 0.000 0.268 227 R C -1.638 174.626 176.300 -0.059 0.000 1.008 227 R CA -0.922 55.343 56.100 0.274 0.000 0.876 227 R CB 0.051 30.419 30.300 0.113 0.000 1.395 227 R HN 0.373 nan 8.270 nan 0.000 0.443 228 C N 1.356 120.639 119.300 -0.028 0.000 2.330 228 C HA 0.541 5.000 4.460 -0.002 0.000 0.344 228 C C 1.275 176.257 174.990 -0.012 0.000 1.273 228 C CA -0.669 58.299 59.018 -0.082 0.000 1.879 228 C CB -0.230 27.490 27.740 -0.033 0.000 2.376 228 C HN 0.716 nan 8.230 nan 0.000 0.534 229 L N 3.446 124.687 121.223 0.030 0.000 2.362 229 L HA 0.361 4.700 4.340 -0.002 0.000 0.204 229 L C 0.110 177.093 176.870 0.188 0.000 1.060 229 L CA 0.559 55.452 54.840 0.088 0.000 0.827 229 L CB -0.175 41.944 42.059 0.100 0.000 1.027 229 L HN 0.616 nan 8.230 nan 0.000 0.474 230 F N 0.157 120.138 119.950 0.051 0.000 2.561 230 F HA 0.608 5.134 4.527 -0.001 0.000 0.313 230 F C -0.614 175.223 175.800 0.061 0.000 1.126 230 F CA -0.573 57.471 58.000 0.073 0.000 0.918 230 F CB 1.918 41.002 39.000 0.140 0.000 1.199 230 F HN -0.275 nan 8.300 nan 0.000 0.444 231 S N 6.207 121.461 115.700 -0.743 0.000 2.590 231 S HA 0.588 5.057 4.470 -0.002 0.000 0.286 231 S C -2.717 171.516 174.600 -0.611 0.000 1.147 231 S CA -0.838 57.020 58.200 -0.570 0.000 0.963 231 S CB 0.683 63.758 63.200 -0.209 0.000 1.124 231 S HN 0.657 nan 8.310 nan 0.000 0.458 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 232 P CB 0.000 31.552 31.700 -0.247 0.000 0.726