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 2z4k_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.348 176.300 0.080 0.000 1.140 8 M CA 0.000 55.358 55.300 0.096 0.000 0.988 8 M CB 0.000 32.627 32.600 0.045 0.000 1.302 9 L N 1.588 122.856 121.223 0.076 0.000 1.863 9 L HA 0.006 4.346 4.340 -0.000 0.000 0.225 9 L C 1.421 178.330 176.870 0.065 0.000 1.098 9 L CA 2.174 57.048 54.840 0.057 0.000 0.814 9 L CB -0.584 41.503 42.059 0.047 0.000 0.888 9 L HN 0.309 nan 8.230 nan 0.000 0.431 10 K N -0.099 120.338 120.400 0.062 0.000 2.519 10 K HA -0.055 4.265 4.320 -0.000 0.000 0.196 10 K C 1.803 178.464 176.600 0.101 0.000 1.041 10 K CA 0.785 57.110 56.287 0.063 0.000 0.954 10 K CB -0.430 32.095 32.500 0.041 0.000 0.774 10 K HN 0.552 nan 8.250 nan 0.000 0.480 11 A N 1.259 124.159 122.820 0.134 0.000 2.070 11 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 11 A C 2.025 179.741 177.584 0.219 0.000 1.159 11 A CA 1.488 53.665 52.037 0.234 0.000 0.656 11 A CB -0.615 18.545 19.000 0.266 0.000 0.800 11 A HN 0.386 nan 8.150 nan 0.000 0.453 12 G N -0.778 108.094 108.800 0.119 0.000 3.295 12 G HA2 0.338 4.298 3.960 -0.000 0.000 0.231 12 G HA3 0.338 4.298 3.960 -0.000 0.000 0.231 12 G C 0.194 175.157 174.900 0.104 0.000 1.277 12 G CA 0.576 45.724 45.100 0.080 0.000 1.013 12 G HN 0.357 nan 8.290 nan 0.000 0.509 13 V N 1.133 121.123 119.914 0.128 0.000 2.778 13 V HA 0.279 4.399 4.120 -0.000 0.000 0.356 13 V C 0.646 176.782 176.094 0.069 0.000 1.283 13 V CA -0.095 62.266 62.300 0.101 0.000 1.247 13 V CB -0.934 30.937 31.823 0.080 0.000 1.408 13 V HN 0.720 nan 8.190 nan 0.000 0.620 14 H N -0.913 118.059 119.070 -0.163 0.000 2.577 14 H HA -0.008 4.548 4.556 -0.000 0.000 0.172 14 H C 0.965 175.843 175.328 -0.750 0.000 0.975 14 H CA 0.526 56.311 56.048 -0.438 0.000 0.772 14 H CB -0.217 29.414 29.762 -0.219 0.000 0.762 14 H HN 0.313 nan 8.280 nan 0.000 0.514 15 F N 2.643 122.177 119.950 -0.693 0.000 1.392 15 F HA -0.237 4.290 4.527 -0.000 0.000 0.067 15 F C 1.186 176.860 175.800 -0.210 0.000 0.137 15 F CA 0.889 58.617 58.000 -0.455 0.000 0.286 15 F CB -1.588 37.315 39.000 -0.162 0.000 0.713 15 F HN 0.314 nan 8.300 nan 0.000 0.665 16 G N -1.042 108.098 108.800 0.566 0.000 2.486 16 G HA2 0.423 4.383 3.960 -0.000 0.000 0.272 16 G HA3 0.423 4.383 3.960 -0.000 0.000 0.272 16 G C -1.286 173.907 174.900 0.489 0.000 1.426 16 G CA 0.473 45.834 45.100 0.433 0.000 1.058 16 G HN 1.242 nan 8.290 nan 0.000 0.531 17 H N -3.652 115.576 119.070 0.263 0.000 2.894 17 H HA 0.391 4.947 4.556 -0.000 0.000 0.282 17 H C -1.213 174.218 175.328 0.172 0.000 1.448 17 H CA -0.171 55.996 56.048 0.199 0.000 1.158 17 H CB 0.873 30.711 29.762 0.127 0.000 1.818 17 H HN 0.591 nan 8.280 nan 0.000 0.493 18 Q N 0.027 119.765 119.800 -0.103 0.000 3.135 18 Q HA -0.141 4.199 4.340 -0.000 0.000 0.048 18 Q C 0.345 176.276 176.000 -0.114 0.000 1.656 18 Q CA 1.202 56.984 55.803 -0.035 0.000 0.292 18 Q CB -0.931 27.901 28.738 0.157 0.000 0.586 18 Q HN 0.860 nan 8.270 nan 0.000 0.322 19 T N 1.587 115.963 114.554 -0.297 0.000 5.474 19 T HA -0.012 4.337 4.350 -0.000 0.000 0.228 19 T C 0.606 175.056 174.700 -0.417 0.000 0.839 19 T CA 1.045 62.919 62.100 -0.376 0.000 1.834 19 T CB 0.230 68.792 68.868 -0.509 0.000 1.181 19 T HN 0.446 nan 8.240 nan 0.000 0.263 20 R N 0.716 120.870 120.500 -0.576 0.000 3.585 20 R HA 0.208 4.547 4.340 -0.000 0.000 0.324 20 R C -0.247 176.037 176.300 -0.027 0.000 1.372 20 R CA -0.052 55.843 56.100 -0.341 0.000 1.291 20 R CB -0.266 29.910 30.300 -0.206 0.000 1.470 20 R HN 0.605 nan 8.270 nan 0.000 0.633 21 Y N -0.845 119.535 120.300 0.132 0.000 2.638 21 Y HA -0.002 4.548 4.550 -0.000 0.000 0.275 21 Y C 1.500 177.584 175.900 0.306 0.000 1.122 21 Y CA -1.243 56.968 58.100 0.185 0.000 1.266 21 Y CB -0.679 37.837 38.460 0.093 0.000 1.317 21 Y HN 0.250 nan 8.280 nan 0.000 0.501 22 W N 2.561 123.913 121.300 0.087 0.000 1.904 22 W HA -0.374 4.286 4.660 -0.000 0.000 0.198 22 W C -0.191 176.398 176.519 0.116 0.000 0.789 22 W CA 0.881 58.287 57.345 0.101 0.000 1.692 22 W CB -1.383 28.122 29.460 0.075 0.000 1.429 22 W HN 0.411 nan 8.180 nan 0.000 0.681 23 N N 0.674 119.119 118.700 -0.425 0.000 2.929 23 N HA 0.152 4.892 4.740 -0.000 0.000 0.245 23 N C -2.488 172.479 175.510 -0.905 0.000 1.081 23 N CA -0.577 52.050 53.050 -0.706 0.000 1.048 23 N CB 1.481 39.845 38.487 -0.205 0.000 1.629 23 N HN -0.149 nan 8.380 nan 0.000 0.598 24 P HA -0.143 nan 4.420 nan 0.000 0.221 24 P C 0.436 177.627 177.300 -0.182 0.000 1.141 24 P CA 1.264 63.946 63.100 -0.696 0.000 0.794 24 P CB 0.202 31.646 31.700 -0.427 0.000 0.764 25 K N -1.780 118.533 120.400 -0.144 0.000 2.305 25 K HA 0.112 4.432 4.320 -0.000 0.000 0.199 25 K C 1.522 178.186 176.600 0.107 0.000 1.047 25 K CA 0.753 57.035 56.287 -0.009 0.000 0.976 25 K CB -0.085 32.418 32.500 0.005 0.000 0.765 25 K HN 0.123 nan 8.250 nan 0.000 0.474 26 M N 0.769 120.480 119.600 0.185 0.000 2.502 26 M HA 0.015 4.495 4.480 -0.000 0.000 0.243 26 M C 1.703 178.160 176.300 0.263 0.000 1.130 26 M CA 0.673 56.204 55.300 0.384 0.000 1.055 26 M CB -0.120 32.737 32.600 0.428 0.000 1.457 26 M HN -0.024 nan 8.290 nan 0.000 0.488 27 K N 1.809 122.363 120.400 0.257 0.000 2.089 27 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 27 K C -1.184 175.351 176.600 -0.108 0.000 1.048 27 K CA 1.675 58.086 56.287 0.207 0.000 0.926 27 K CB -1.381 31.297 32.500 0.297 0.000 0.714 27 K HN 0.161 nan 8.250 nan 0.000 0.448 28 P HA -0.065 nan 4.420 nan 0.000 0.236 28 P C -0.123 176.708 177.300 -0.781 0.000 1.172 28 P CA 0.889 63.576 63.100 -0.688 0.000 0.759 28 P CB -0.142 30.990 31.700 -0.947 0.000 0.843 29 F N -3.005 116.994 119.950 0.081 0.000 2.899 29 F HA 0.314 4.841 4.527 -0.000 0.000 0.337 29 F C 0.609 176.459 175.800 0.084 0.000 1.129 29 F CA -0.838 57.206 58.000 0.073 0.000 1.128 29 F CB -0.207 38.840 39.000 0.077 0.000 1.154 29 F HN -0.263 nan 8.300 nan 0.000 0.531 30 I N 0.628 121.286 120.570 0.147 0.000 2.331 30 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 30 I C 0.816 176.953 176.117 0.033 0.000 0.998 30 I CA -0.644 60.690 61.300 0.058 0.000 1.267 30 I CB 1.278 39.207 38.000 -0.119 0.000 1.386 30 I HN 0.012 nan 8.210 nan 0.000 0.476 31 F N 5.524 125.421 119.950 -0.089 0.000 2.044 31 F HA 0.270 4.797 4.527 -0.000 0.000 0.287 31 F C 1.381 177.091 175.800 -0.150 0.000 1.155 31 F CA 1.351 59.297 58.000 -0.090 0.000 1.152 31 F CB -0.328 38.640 39.000 -0.052 0.000 1.013 31 F HN 0.399 nan 8.300 nan 0.000 0.478 32 G N -1.927 106.705 108.800 -0.279 0.000 3.214 32 G HA2 0.536 4.496 3.960 -0.000 0.000 0.188 32 G HA3 0.536 4.496 3.960 -0.000 0.000 0.188 32 G C -1.419 173.321 174.900 -0.267 0.000 1.126 32 G CA -0.223 44.634 45.100 -0.405 0.000 0.796 32 G HN 0.732 nan 8.290 nan 0.000 0.631 33 A N 0.099 122.830 122.820 -0.148 0.000 3.224 33 A HA 0.458 4.777 4.320 -0.000 0.000 0.198 33 A C 0.330 177.892 177.584 -0.037 0.000 1.080 33 A CA -0.172 51.860 52.037 -0.008 0.000 1.184 33 A CB -0.457 18.629 19.000 0.143 0.000 1.277 33 A HN 0.920 nan 8.150 nan 0.000 0.680 34 R N 0.668 121.133 120.500 -0.058 0.000 2.679 34 R HA 0.304 4.644 4.340 -0.000 0.000 0.268 34 R C 0.098 176.359 176.300 -0.064 0.000 1.044 34 R CA 0.699 56.759 56.100 -0.067 0.000 1.105 34 R CB -0.175 30.083 30.300 -0.071 0.000 0.989 34 R HN 0.413 nan 8.270 nan 0.000 0.447 35 N N 1.696 120.359 118.700 -0.063 0.000 2.671 35 N HA -0.225 4.515 4.740 -0.000 0.000 0.261 35 N C -0.857 174.616 175.510 -0.062 0.000 1.053 35 N CA 0.981 53.995 53.050 -0.060 0.000 0.732 35 N CB -0.393 38.055 38.487 -0.065 0.000 0.887 35 N HN 0.832 nan 8.380 nan 0.000 0.546 36 K N -3.252 117.111 120.400 -0.063 0.000 3.086 36 K HA -0.241 4.079 4.320 -0.000 0.000 0.288 36 K C -0.351 176.190 176.600 -0.099 0.000 1.127 36 K CA 1.272 57.511 56.287 -0.079 0.000 0.854 36 K CB -1.087 31.368 32.500 -0.075 0.000 1.213 36 K HN 0.287 nan 8.250 nan 0.000 0.456 37 V N 1.123 120.998 119.914 -0.065 0.000 2.577 37 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 37 V C -0.479 175.650 176.094 0.059 0.000 1.042 37 V CA -1.024 61.249 62.300 -0.046 0.000 0.872 37 V CB 1.295 33.090 31.823 -0.047 0.000 0.998 37 V HN 0.267 nan 8.190 nan 0.000 0.423 38 H N 6.033 125.060 119.070 -0.072 0.000 2.871 38 H HA 0.404 4.960 4.556 -0.000 0.000 0.355 38 H C -0.126 175.238 175.328 0.059 0.000 1.092 38 H CA 0.222 56.247 56.048 -0.038 0.000 1.420 38 H CB 0.580 30.328 29.762 -0.023 0.000 1.400 38 H HN 0.451 nan 8.280 nan 0.000 0.604 39 I N 4.748 125.383 120.570 0.109 0.000 2.466 39 I HA 0.170 4.340 4.170 -0.000 0.000 0.289 39 I C 0.478 176.710 176.117 0.192 0.000 1.026 39 I CA -0.668 60.740 61.300 0.181 0.000 1.078 39 I CB 0.971 39.075 38.000 0.174 0.000 1.249 39 I HN 0.449 nan 8.210 nan 0.000 0.429 40 I N 4.587 125.289 120.570 0.220 0.000 2.752 40 I HA -0.111 4.058 4.170 -0.000 0.000 0.287 40 I C 1.070 177.285 176.117 0.164 0.000 1.188 40 I CA 0.233 61.653 61.300 0.199 0.000 1.427 40 I CB 0.093 38.213 38.000 0.200 0.000 1.365 40 I HN 0.536 nan 8.210 nan 0.000 0.585 41 N N 6.127 124.935 118.700 0.179 0.000 2.971 41 N HA 0.090 4.830 4.740 -0.000 0.000 0.294 41 N C 0.969 176.476 175.510 -0.006 0.000 1.210 41 N CA 0.013 53.140 53.050 0.127 0.000 1.157 41 N CB 0.005 38.604 38.487 0.187 0.000 1.450 41 N HN 0.515 nan 8.380 nan 0.000 0.527 42 L N 0.522 121.687 121.223 -0.097 0.000 2.351 42 L HA -0.161 4.178 4.340 -0.000 0.000 0.220 42 L C 1.591 178.381 176.870 -0.133 0.000 1.127 42 L CA 0.846 55.626 54.840 -0.099 0.000 0.786 42 L CB -0.434 41.548 42.059 -0.129 0.000 0.914 42 L HN 0.484 nan 8.230 nan 0.000 0.443 43 E N 0.932 121.027 120.200 -0.175 0.000 2.478 43 E HA -0.184 4.165 4.350 -0.000 0.000 0.198 43 E C 1.495 178.052 176.600 -0.071 0.000 1.046 43 E CA 0.776 57.097 56.400 -0.132 0.000 0.870 43 E CB -0.026 29.588 29.700 -0.144 0.000 0.818 43 E HN 0.519 nan 8.360 nan 0.000 0.527 44 K N 0.074 120.438 120.400 -0.060 0.000 2.553 44 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 44 K C 1.015 177.549 176.600 -0.110 0.000 1.168 44 K CA 0.113 56.376 56.287 -0.040 0.000 1.043 44 K CB 0.683 33.209 32.500 0.043 0.000 0.967 44 K HN -0.146 nan 8.250 nan 0.000 0.585 45 T N 0.190 114.626 114.554 -0.197 0.000 2.937 45 T HA -0.093 4.257 4.350 -0.000 0.000 0.260 45 T C 1.731 175.835 174.700 -0.994 0.000 1.051 45 T CA 1.313 63.175 62.100 -0.397 0.000 1.141 45 T CB 0.136 68.869 68.868 -0.224 0.000 0.879 45 T HN 0.178 nan 8.240 nan 0.000 0.459 46 V N 2.477 121.912 119.914 -0.798 0.000 2.343 46 V HA -0.029 4.091 4.120 -0.000 0.000 0.247 46 V C -1.053 174.746 176.094 -0.492 0.000 1.051 46 V CA 1.411 63.202 62.300 -0.847 0.000 1.036 46 V CB -1.400 30.304 31.823 -0.199 0.000 0.654 46 V HN 0.284 nan 8.190 nan 0.000 0.451 47 P HA -0.091 nan 4.420 nan 0.000 0.223 47 P C 1.994 179.250 177.300 -0.073 0.000 1.144 47 P CA 1.540 64.580 63.100 -0.101 0.000 0.783 47 P CB -0.139 31.527 31.700 -0.056 0.000 0.771 48 M N -2.619 116.857 119.600 -0.207 0.000 2.156 48 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 48 M C 1.722 178.113 176.300 0.152 0.000 1.067 48 M CA 1.517 56.781 55.300 -0.061 0.000 1.131 48 M CB -1.521 30.981 32.600 -0.164 0.000 1.368 48 M HN -0.051 nan 8.290 nan 0.000 0.416 49 F N 1.799 121.796 119.950 0.079 0.000 2.120 49 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 49 F C 2.078 177.992 175.800 0.190 0.000 1.095 49 F CA 0.932 59.036 58.000 0.174 0.000 1.249 49 F CB -2.114 36.939 39.000 0.087 0.000 0.995 49 F HN 0.242 nan 8.300 nan 0.000 0.480 50 N N 0.702 119.581 118.700 0.299 0.000 1.997 50 N HA -0.190 4.549 4.740 -0.000 0.000 0.198 50 N C 1.732 177.357 175.510 0.192 0.000 1.063 50 N CA 1.733 54.904 53.050 0.202 0.000 0.860 50 N CB -0.750 37.820 38.487 0.138 0.000 1.063 50 N HN 0.167 nan 8.380 nan 0.000 0.424 51 E N 0.380 120.710 120.200 0.215 0.000 2.187 51 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 51 E C 1.841 178.593 176.600 0.254 0.000 1.004 51 E CA 1.211 57.782 56.400 0.285 0.000 0.813 51 E CB -0.368 29.553 29.700 0.368 0.000 0.736 51 E HN 0.447 nan 8.360 nan 0.000 0.468 52 A N 0.889 123.855 122.820 0.244 0.000 1.840 52 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 52 A C 2.191 179.759 177.584 -0.027 0.000 1.198 52 A CA 0.926 53.020 52.037 0.095 0.000 0.608 52 A CB -0.480 18.757 19.000 0.394 0.000 0.839 52 A HN 0.139 nan 8.150 nan 0.000 0.443 53 L N -0.247 121.012 121.223 0.060 0.000 2.141 53 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 53 L C 2.901 179.723 176.870 -0.079 0.000 1.094 53 L CA 1.580 56.380 54.840 -0.067 0.000 0.763 53 L CB -1.322 40.736 42.059 -0.001 0.000 0.908 53 L HN 0.428 nan 8.230 nan 0.000 0.437 54 A N -0.502 122.316 122.820 -0.003 0.000 1.834 54 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 54 A C 2.078 179.648 177.584 -0.023 0.000 1.203 54 A CA 1.556 53.598 52.037 0.008 0.000 0.621 54 A CB -0.574 18.465 19.000 0.065 0.000 0.841 54 A HN 0.383 nan 8.150 nan 0.000 0.446 55 E N -0.463 119.733 120.200 -0.007 0.000 2.333 55 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 55 E C 1.791 178.331 176.600 -0.099 0.000 1.007 55 E CA 0.629 57.036 56.400 0.011 0.000 0.845 55 E CB -0.442 29.326 29.700 0.113 0.000 0.766 55 E HN 0.477 nan 8.360 nan 0.000 0.507 56 L N 2.435 123.504 121.223 -0.257 0.000 2.007 56 L HA -0.144 4.195 4.340 -0.000 0.000 0.205 56 L C 2.040 178.748 176.870 -0.271 0.000 1.073 56 L CA 1.795 56.360 54.840 -0.459 0.000 0.744 56 L CB -0.732 40.979 42.059 -0.581 0.000 0.898 56 L HN 0.154 nan 8.230 nan 0.000 0.435 57 N N -0.312 118.273 118.700 -0.192 0.000 2.223 57 N HA -0.258 4.482 4.740 -0.000 0.000 0.185 57 N C 1.798 177.260 175.510 -0.080 0.000 1.016 57 N CA 1.258 54.230 53.050 -0.129 0.000 0.863 57 N CB -0.357 38.069 38.487 -0.102 0.000 0.983 57 N HN 0.372 nan 8.380 nan 0.000 0.429 58 K N 1.341 121.704 120.400 -0.061 0.000 1.981 58 K HA -0.199 4.121 4.320 -0.000 0.000 0.228 58 K C 2.056 178.646 176.600 -0.016 0.000 1.050 58 K CA 2.376 58.650 56.287 -0.022 0.000 1.001 58 K CB -0.466 32.038 32.500 0.006 0.000 0.738 58 K HN 0.337 nan 8.250 nan 0.000 0.447 59 I N -0.046 120.518 120.570 -0.010 0.000 2.916 59 I HA -0.030 4.139 4.170 -0.000 0.000 0.267 59 I C 2.143 178.254 176.117 -0.011 0.000 1.263 59 I CA 1.312 62.614 61.300 0.004 0.000 1.471 59 I CB -0.763 37.255 38.000 0.030 0.000 1.089 59 I HN 0.133 nan 8.210 nan 0.000 0.468 60 A N 1.163 123.957 122.820 -0.043 0.000 2.119 60 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 60 A C 2.485 180.052 177.584 -0.028 0.000 1.153 60 A CA 1.379 53.390 52.037 -0.044 0.000 0.692 60 A CB -0.890 18.056 19.000 -0.089 0.000 0.799 60 A HN 0.603 nan 8.150 nan 0.000 0.458 61 S N 0.669 116.354 115.700 -0.024 0.000 2.368 61 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 61 S C 1.104 175.700 174.600 -0.006 0.000 1.030 61 S CA 1.011 59.201 58.200 -0.017 0.000 0.999 61 S CB -0.392 62.801 63.200 -0.013 0.000 0.844 61 S HN 0.536 nan 8.310 nan 0.000 0.459 62 R N 2.333 122.834 120.500 0.002 0.000 4.138 62 R HA 0.415 4.754 4.340 -0.000 0.000 0.206 62 R C -0.101 176.212 176.300 0.021 0.000 1.667 62 R CA -0.174 55.932 56.100 0.010 0.000 1.481 62 R CB -1.016 29.292 30.300 0.013 0.000 1.388 62 R HN 0.333 nan 8.270 nan 0.000 0.776 63 K N 0.200 120.610 120.400 0.018 0.000 3.003 63 K HA -0.190 4.130 4.320 -0.000 0.000 0.257 63 K C 0.316 176.958 176.600 0.071 0.000 0.958 63 K CA 0.887 57.196 56.287 0.036 0.000 0.707 63 K CB -1.572 30.957 32.500 0.049 0.000 1.279 63 K HN 0.860 nan 8.250 nan 0.000 0.479 64 G N 1.990 110.818 108.800 0.047 0.000 2.148 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.275 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.275 64 G C 0.087 175.076 174.900 0.147 0.000 0.979 64 G CA -0.055 45.083 45.100 0.064 0.000 1.154 64 G HN 0.244 nan 8.290 nan 0.000 0.377 65 K N 3.006 123.537 120.400 0.217 0.000 2.079 65 K HA 0.041 4.361 4.320 -0.000 0.000 0.255 65 K C 0.346 177.156 176.600 0.350 0.000 1.114 65 K CA -0.045 56.504 56.287 0.437 0.000 1.056 65 K CB 0.282 32.880 32.500 0.163 0.000 1.176 65 K HN 0.324 nan 8.250 nan 0.000 0.353 66 I N 3.790 124.601 120.570 0.400 0.000 2.325 66 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 66 I C 0.273 176.703 176.117 0.521 0.000 1.019 66 I CA -0.536 60.948 61.300 0.307 0.000 1.302 66 I CB 0.616 38.729 38.000 0.187 0.000 1.401 66 I HN 0.410 nan 8.210 nan 0.000 0.485 67 L N 6.886 128.342 121.223 0.388 0.000 2.272 67 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 67 L C -0.599 176.552 176.870 0.468 0.000 1.045 67 L CA -0.583 54.536 54.840 0.464 0.000 0.842 67 L CB 0.497 42.749 42.059 0.322 0.000 1.224 67 L HN 0.303 nan 8.230 nan 0.000 0.430 68 F N 3.376 123.525 119.950 0.332 0.000 2.429 68 F HA 0.270 4.797 4.527 -0.000 0.000 0.348 68 F C 0.435 176.448 175.800 0.355 0.000 1.109 68 F CA -0.316 57.893 58.000 0.348 0.000 1.232 68 F CB 1.072 40.261 39.000 0.316 0.000 1.157 68 F HN -0.005 nan 8.300 nan 0.000 0.564 69 V N 1.473 121.647 119.914 0.434 0.000 2.525 69 V HA 0.730 4.850 4.120 -0.000 0.000 0.299 69 V C 0.132 176.396 176.094 0.283 0.000 1.034 69 V CA -0.769 61.746 62.300 0.359 0.000 0.863 69 V CB 1.520 33.478 31.823 0.226 0.000 0.999 69 V HN 0.912 nan 8.190 nan 0.000 0.423 70 G N 1.584 110.560 108.800 0.294 0.000 4.677 70 G HA2 0.195 4.155 3.960 -0.000 0.000 0.225 70 G HA3 0.195 4.155 3.960 -0.000 0.000 0.225 70 G C 0.517 175.540 174.900 0.204 0.000 0.876 70 G CA 0.263 45.496 45.100 0.221 0.000 0.652 70 G HN 0.574 nan 8.290 nan 0.000 0.481 71 T N 0.871 115.568 114.554 0.237 0.000 2.778 71 T HA -0.120 4.229 4.350 -0.000 0.000 0.269 71 T C 1.599 176.412 174.700 0.187 0.000 1.050 71 T CA 1.374 63.599 62.100 0.208 0.000 1.137 71 T CB -0.184 68.811 68.868 0.212 0.000 0.860 71 T HN 0.743 nan 8.240 nan 0.000 0.468 72 K N 1.596 122.141 120.400 0.241 0.000 2.440 72 K HA 0.152 4.472 4.320 -0.000 0.000 0.270 72 K C 1.267 177.883 176.600 0.026 0.000 0.980 72 K CA -0.398 55.944 56.287 0.092 0.000 0.953 72 K CB 0.692 33.170 32.500 -0.035 0.000 0.925 72 K HN -0.123 nan 8.250 nan 0.000 0.497 73 R N 2.610 123.106 120.500 -0.006 0.000 2.070 73 R HA -0.180 4.160 4.340 -0.000 0.000 0.233 73 R C 2.137 178.431 176.300 -0.011 0.000 1.137 73 R CA 2.358 58.450 56.100 -0.013 0.000 0.945 73 R CB -1.265 29.031 30.300 -0.007 0.000 0.845 73 R HN 0.877 nan 8.270 nan 0.000 0.430 74 A N 0.317 123.129 122.820 -0.012 0.000 1.881 74 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 74 A C 2.415 179.996 177.584 -0.005 0.000 1.215 74 A CA 2.657 54.689 52.037 -0.008 0.000 0.648 74 A CB -1.374 17.619 19.000 -0.013 0.000 0.832 74 A HN 0.582 nan 8.150 nan 0.000 0.455 75 A N -1.880 120.944 122.820 0.007 0.000 2.123 75 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 75 A C 2.223 179.815 177.584 0.013 0.000 1.152 75 A CA 1.475 53.524 52.037 0.019 0.000 0.728 75 A CB -0.743 18.290 19.000 0.054 0.000 0.814 75 A HN 0.511 nan 8.150 nan 0.000 0.464 76 S N 0.009 115.714 115.700 0.009 0.000 2.414 76 S HA -0.315 4.155 4.470 -0.000 0.000 0.238 76 S C 1.934 176.521 174.600 -0.022 0.000 1.055 76 S CA 2.171 60.368 58.200 -0.006 0.000 1.174 76 S CB -0.383 62.782 63.200 -0.057 0.000 1.087 76 S HN 0.722 nan 8.310 nan 0.000 0.428 77 E N -0.275 119.910 120.200 -0.026 0.000 2.401 77 E HA -0.080 4.269 4.350 -0.000 0.000 0.199 77 E C 1.714 178.259 176.600 -0.090 0.000 1.023 77 E CA 0.811 57.187 56.400 -0.041 0.000 0.859 77 E CB -0.181 29.505 29.700 -0.023 0.000 0.780 77 E HN 0.562 nan 8.360 nan 0.000 0.523 78 A N -0.321 122.448 122.820 -0.084 0.000 1.920 78 A HA 0.019 4.339 4.320 -0.000 0.000 0.209 78 A C 2.232 179.717 177.584 -0.165 0.000 1.229 78 A CA 0.356 52.330 52.037 -0.105 0.000 0.671 78 A CB -0.267 18.701 19.000 -0.055 0.000 0.886 78 A HN 0.157 nan 8.150 nan 0.000 0.461 79 V N 2.198 122.041 119.914 -0.119 0.000 2.317 79 V HA -0.404 3.716 4.120 -0.000 0.000 0.251 79 V C 2.602 178.386 176.094 -0.517 0.000 1.065 79 V CA 2.676 64.903 62.300 -0.122 0.000 1.049 79 V CB -1.087 30.781 31.823 0.074 0.000 0.651 79 V HN 0.842 nan 8.190 nan 0.000 0.450 80 K N 0.330 120.210 120.400 -0.865 0.000 2.032 80 K HA -0.236 4.083 4.320 -0.000 0.000 0.209 80 K C 1.723 177.740 176.600 -0.972 0.000 1.048 80 K CA 2.107 57.291 56.287 -1.838 0.000 0.927 80 K CB -0.686 31.111 32.500 -1.172 0.000 0.712 80 K HN 0.420 nan 8.250 nan 0.000 0.441 81 D N 1.675 121.760 120.400 -0.525 0.000 2.092 81 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 81 D C 2.170 178.260 176.300 -0.350 0.000 0.994 81 D CA 1.740 55.540 54.000 -0.335 0.000 0.828 81 D CB -0.469 40.196 40.800 -0.226 0.000 0.963 81 D HN 0.407 nan 8.370 nan 0.000 0.450 82 A N 1.774 124.363 122.820 -0.386 0.000 1.837 82 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 82 A C 2.440 179.623 177.584 -0.669 0.000 1.210 82 A CA 3.109 54.883 52.037 -0.438 0.000 0.632 82 A CB -1.206 17.573 19.000 -0.368 0.000 0.843 82 A HN 0.269 nan 8.150 nan 0.000 0.448 83 A N -1.150 121.000 122.820 -1.117 0.000 1.986 83 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 83 A C 1.998 179.345 177.584 -0.396 0.000 1.171 83 A CA 1.664 53.062 52.037 -1.065 0.000 0.640 83 A CB -0.568 17.970 19.000 -0.770 0.000 0.811 83 A HN 0.745 nan 8.150 nan 0.000 0.451 84 L N -0.228 120.843 121.223 -0.254 0.000 2.660 84 L HA 0.141 4.481 4.340 -0.000 0.000 0.238 84 L C 0.783 177.551 176.870 -0.170 0.000 1.161 84 L CA 0.358 55.125 54.840 -0.123 0.000 0.937 84 L CB 0.045 42.087 42.059 -0.030 0.000 1.122 84 L HN 0.177 nan 8.230 nan 0.000 0.435 85 S N -1.084 114.482 115.700 -0.223 0.000 2.574 85 S HA 0.246 4.716 4.470 -0.000 0.000 0.242 85 S C -0.164 174.340 174.600 -0.160 0.000 0.982 85 S CA -0.129 57.964 58.200 -0.178 0.000 0.977 85 S CB -0.088 63.001 63.200 -0.185 0.000 0.814 85 S HN 0.589 nan 8.310 nan 0.000 0.464 86 C N -0.450 118.743 119.300 -0.178 0.000 3.179 86 C HA 0.108 4.568 4.460 -0.000 0.000 0.301 86 C C -0.836 174.017 174.990 -0.227 0.000 1.351 86 C CA -0.600 58.321 59.018 -0.162 0.000 1.143 86 C CB -0.131 27.529 27.740 -0.132 0.000 1.493 86 C HN 0.338 nan 8.230 nan 0.000 0.406 87 D N 1.118 121.395 120.400 -0.203 0.000 2.644 87 D HA 0.266 4.905 4.640 -0.000 0.000 0.252 87 D C 0.082 176.108 176.300 -0.456 0.000 1.254 87 D CA 0.718 54.545 54.000 -0.287 0.000 0.884 87 D CB -0.071 40.662 40.800 -0.111 0.000 1.034 87 D HN 0.404 nan 8.370 nan 0.000 0.473 88 Q N -0.415 119.090 119.800 -0.492 0.000 2.241 88 Q HA 0.631 4.971 4.340 -0.000 0.000 0.262 88 Q C -0.841 174.758 176.000 -0.668 0.000 1.014 88 Q CA -0.633 54.967 55.803 -0.337 0.000 0.885 88 Q CB 1.567 30.262 28.738 -0.071 0.000 1.311 88 Q HN 0.081 nan 8.270 nan 0.000 0.461 89 F N 0.620 120.678 119.950 0.180 0.000 2.576 89 F HA 0.659 5.186 4.527 -0.000 0.000 0.313 89 F C -0.671 175.292 175.800 0.272 0.000 1.078 89 F CA -1.115 56.954 58.000 0.115 0.000 0.921 89 F CB 1.204 40.234 39.000 0.050 0.000 1.232 89 F HN 0.514 nan 8.300 nan 0.000 0.459 90 F N -0.817 119.295 119.950 0.271 0.000 2.640 90 F HA 0.969 5.496 4.527 -0.000 0.000 0.324 90 F C -1.544 174.407 175.800 0.251 0.000 1.077 90 F CA -1.715 56.449 58.000 0.272 0.000 0.965 90 F CB 1.680 40.742 39.000 0.104 0.000 1.351 90 F HN 0.187 nan 8.300 nan 0.000 0.487 91 V N 2.444 122.656 119.914 0.496 0.000 2.663 91 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 91 V C -1.016 175.353 176.094 0.458 0.000 1.085 91 V CA -0.754 61.757 62.300 0.352 0.000 0.916 91 V CB 1.351 33.328 31.823 0.258 0.000 1.039 91 V HN 0.925 nan 8.190 nan 0.000 0.453 92 N N 1.442 120.431 118.700 0.481 0.000 2.194 92 N HA 0.156 4.896 4.740 -0.000 0.000 0.231 92 N C -0.227 175.368 175.510 0.141 0.000 1.247 92 N CA -0.319 52.925 53.050 0.323 0.000 0.884 92 N CB 0.347 38.993 38.487 0.266 0.000 1.146 92 N HN 0.687 nan 8.380 nan 0.000 0.516 93 H N 2.251 121.431 119.070 0.183 0.000 2.792 93 H HA 0.335 4.891 4.556 -0.000 0.000 0.298 93 H C -0.187 175.202 175.328 0.101 0.000 1.042 93 H CA -0.679 55.446 56.048 0.127 0.000 1.300 93 H CB 1.047 30.866 29.762 0.094 0.000 1.431 93 H HN 0.066 nan 8.280 nan 0.000 0.496 94 R N 1.650 122.254 120.500 0.173 0.000 2.345 94 R HA -0.239 4.101 4.340 -0.000 0.000 0.283 94 R C -1.061 175.333 176.300 0.157 0.000 1.032 94 R CA 0.131 56.318 56.100 0.144 0.000 0.946 94 R CB -1.650 28.715 30.300 0.109 0.000 2.534 94 R HN 0.730 nan 8.270 nan 0.000 0.523 95 W N 4.986 126.296 121.300 0.017 0.000 2.812 95 W HA 0.040 4.700 4.660 -0.000 0.000 0.366 95 W C 0.747 177.264 176.519 -0.004 0.000 1.373 95 W CA 0.121 57.472 57.345 0.009 0.000 1.374 95 W CB 0.239 29.683 29.460 -0.027 0.000 1.500 95 W HN 0.468 nan 8.180 nan 0.000 0.568 96 L N 4.469 125.596 121.223 -0.161 0.000 2.517 96 L HA -0.018 4.321 4.340 -0.000 0.000 0.294 96 L C 1.312 178.184 176.870 0.004 0.000 1.264 96 L CA 0.854 55.628 54.840 -0.111 0.000 0.839 96 L CB -0.523 41.409 42.059 -0.213 0.000 1.098 96 L HN 0.592 nan 8.230 nan 0.000 0.525 97 G N 0.437 109.266 108.800 0.047 0.000 2.639 97 G HA2 0.440 4.400 3.960 -0.000 0.000 0.312 97 G HA3 0.440 4.400 3.960 -0.000 0.000 0.312 97 G C 0.759 175.710 174.900 0.085 0.000 0.911 97 G CA 0.385 45.554 45.100 0.116 0.000 1.410 97 G HN 1.129 nan 8.290 nan 0.000 0.469 98 G N 2.737 111.626 108.800 0.148 0.000 2.168 98 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.197 98 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.197 98 G C 1.305 176.229 174.900 0.040 0.000 0.997 98 G CA 0.463 45.633 45.100 0.116 0.000 0.658 98 G HN 1.016 nan 8.290 nan 0.000 0.513 99 M N -1.306 118.211 119.600 -0.139 0.000 2.346 99 M HA 0.303 4.783 4.480 -0.000 0.000 0.263 99 M C 2.070 178.390 176.300 0.033 0.000 1.064 99 M CA 1.691 56.881 55.300 -0.184 0.000 1.083 99 M CB -0.284 32.024 32.600 -0.486 0.000 1.399 99 M HN 0.176 nan 8.290 nan 0.000 0.435 100 L N -0.278 121.012 121.223 0.112 0.000 2.262 100 L HA 0.101 4.441 4.340 -0.000 0.000 0.197 100 L C 2.759 179.758 176.870 0.215 0.000 1.073 100 L CA 1.628 56.609 54.840 0.236 0.000 0.800 100 L CB -0.503 41.827 42.059 0.452 0.000 0.987 100 L HN 0.421 nan 8.230 nan 0.000 0.470 101 T N -1.203 113.478 114.554 0.212 0.000 2.770 101 T HA -0.123 4.227 4.350 -0.000 0.000 0.258 101 T C 1.359 176.151 174.700 0.154 0.000 1.039 101 T CA 1.068 63.262 62.100 0.157 0.000 1.143 101 T CB -0.200 68.747 68.868 0.132 0.000 0.866 101 T HN 0.167 nan 8.240 nan 0.000 0.428 102 N N 0.280 119.061 118.700 0.134 0.000 2.484 102 N HA 0.061 4.801 4.740 -0.000 0.000 0.245 102 N C 0.656 176.223 175.510 0.095 0.000 1.184 102 N CA -0.243 52.862 53.050 0.092 0.000 0.884 102 N CB -0.868 37.646 38.487 0.046 0.000 1.182 102 N HN 0.594 nan 8.380 nan 0.000 0.493 103 W N 1.724 123.008 121.300 -0.027 0.000 2.335 103 W HA -0.247 4.413 4.660 -0.000 0.000 0.311 103 W C 1.928 178.420 176.519 -0.045 0.000 1.213 103 W CA 2.262 59.577 57.345 -0.050 0.000 1.274 103 W CB -0.009 29.424 29.460 -0.046 0.000 1.148 103 W HN 0.284 nan 8.180 nan 0.000 0.498 104 K N -1.640 118.828 120.400 0.113 0.000 2.228 104 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 104 K C 1.537 178.025 176.600 -0.187 0.000 1.045 104 K CA 2.110 58.371 56.287 -0.043 0.000 0.931 104 K CB -0.884 31.657 32.500 0.068 0.000 0.727 104 K HN 0.130 nan 8.250 nan 0.000 0.458 105 T N 0.326 114.787 114.554 -0.154 0.000 3.046 105 T HA 0.077 4.427 4.350 -0.000 0.000 0.242 105 T C 1.934 176.509 174.700 -0.208 0.000 1.018 105 T CA 0.386 62.394 62.100 -0.152 0.000 1.131 105 T CB 0.145 68.965 68.868 -0.080 0.000 0.904 105 T HN 0.004 nan 8.240 nan 0.000 0.459 106 V N 3.564 123.344 119.914 -0.223 0.000 2.407 106 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 106 V C 2.667 178.555 176.094 -0.343 0.000 1.055 106 V CA 1.922 64.080 62.300 -0.237 0.000 1.049 106 V CB -0.815 30.892 31.823 -0.194 0.000 0.662 106 V HN 0.537 nan 8.190 nan 0.000 0.455 107 R N 0.315 120.462 120.500 -0.588 0.000 2.120 107 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 107 R C 2.045 178.107 176.300 -0.396 0.000 1.123 107 R CA 1.339 57.037 56.100 -0.669 0.000 0.975 107 R CB -0.610 28.926 30.300 -1.273 0.000 0.866 107 R HN 0.379 nan 8.270 nan 0.000 0.446 108 Q N 1.276 120.883 119.800 -0.323 0.000 2.152 108 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 108 Q C 2.180 178.082 176.000 -0.162 0.000 0.985 108 Q CA 2.073 57.751 55.803 -0.209 0.000 0.863 108 Q CB -0.354 28.285 28.738 -0.164 0.000 0.904 108 Q HN 0.433 nan 8.270 nan 0.000 0.422 109 S N 0.586 116.188 115.700 -0.163 0.000 2.387 109 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 109 S C 2.065 176.592 174.600 -0.121 0.000 1.026 109 S CA 0.569 58.694 58.200 -0.125 0.000 0.972 109 S CB -0.170 62.959 63.200 -0.118 0.000 0.814 109 S HN 0.310 nan 8.310 nan 0.000 0.477 110 I N 1.828 122.307 120.570 -0.152 0.000 2.208 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.708 178.765 176.117 -0.099 0.000 1.097 110 I CA 1.204 62.428 61.300 -0.127 0.000 1.363 110 I CB -0.354 37.556 38.000 -0.149 0.000 1.051 110 I HN 0.226 nan 8.210 nan 0.000 0.413 111 K N 1.586 121.919 120.400 -0.112 0.000 2.009 111 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 111 K C 2.283 178.844 176.600 -0.064 0.000 1.049 111 K CA 1.847 58.084 56.287 -0.083 0.000 0.929 111 K CB -0.278 32.166 32.500 -0.092 0.000 0.714 111 K HN 0.069 nan 8.250 nan 0.000 0.440 112 R N 1.569 122.028 120.500 -0.068 0.000 2.117 112 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 112 R C 2.477 178.751 176.300 -0.045 0.000 1.143 112 R CA 1.704 57.772 56.100 -0.053 0.000 0.968 112 R CB -0.913 29.354 30.300 -0.055 0.000 0.863 112 R HN 0.405 nan 8.270 nan 0.000 0.444 113 L N 0.040 121.232 121.223 -0.053 0.000 2.017 113 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 113 L C 1.876 178.725 176.870 -0.035 0.000 1.073 113 L CA 1.690 56.503 54.840 -0.046 0.000 0.745 113 L CB -0.367 41.658 42.059 -0.057 0.000 0.894 113 L HN 0.088 nan 8.230 nan 0.000 0.432 114 K N 0.786 121.164 120.400 -0.036 0.000 1.978 114 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 114 K C 1.814 178.403 176.600 -0.019 0.000 1.049 114 K CA 2.141 58.413 56.287 -0.025 0.000 0.939 114 K CB -1.033 31.452 32.500 -0.025 0.000 0.721 114 K HN 0.702 nan 8.250 nan 0.000 0.441 115 D N 0.406 120.794 120.400 -0.020 0.000 2.311 115 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 115 D C 1.835 178.130 176.300 -0.007 0.000 0.972 115 D CA 0.933 54.925 54.000 -0.013 0.000 0.887 115 D CB -0.306 40.484 40.800 -0.017 0.000 0.915 115 D HN 0.170 nan 8.370 nan 0.000 0.497 116 L N -0.333 120.883 121.223 -0.011 0.000 2.270 116 L HA 0.053 4.392 4.340 -0.000 0.000 0.210 116 L C 2.343 179.215 176.870 0.002 0.000 1.104 116 L CA 0.715 55.552 54.840 -0.004 0.000 0.804 116 L CB -0.210 41.842 42.059 -0.011 0.000 0.937 116 L HN 0.042 nan 8.230 nan 0.000 0.450 117 E N -0.394 119.802 120.200 -0.006 0.000 2.150 117 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 117 E C 2.061 178.660 176.600 -0.002 0.000 0.985 117 E CA 1.697 58.093 56.400 -0.008 0.000 0.814 117 E CB -0.021 29.671 29.700 -0.015 0.000 0.752 117 E HN 0.544 nan 8.360 nan 0.000 0.466 118 T N -0.558 113.999 114.554 0.005 0.000 2.915 118 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 118 T C 1.783 176.506 174.700 0.039 0.000 1.071 118 T CA 0.584 62.692 62.100 0.013 0.000 1.132 118 T CB 0.012 68.887 68.868 0.013 0.000 0.878 118 T HN -0.038 nan 8.240 nan 0.000 0.479 119 Q N 2.254 122.082 119.800 0.047 0.000 1.895 119 Q HA -0.119 4.221 4.340 -0.000 0.000 0.217 119 Q C 2.922 179.014 176.000 0.154 0.000 1.003 119 Q CA 2.289 58.146 55.803 0.089 0.000 0.871 119 Q CB -1.227 27.551 28.738 0.067 0.000 0.941 119 Q HN 0.794 nan 8.270 nan 0.000 0.421 120 S N 0.817 116.581 115.700 0.106 0.000 2.442 120 S HA -0.193 4.276 4.470 -0.000 0.000 0.236 120 S C 1.850 176.380 174.600 -0.116 0.000 1.007 120 S CA 1.255 59.488 58.200 0.055 0.000 0.965 120 S CB -0.230 62.974 63.200 0.007 0.000 0.773 120 S HN 0.363 nan 8.310 nan 0.000 0.504 121 Q N 1.669 121.438 119.800 -0.051 0.000 1.891 121 Q HA -0.142 4.198 4.340 -0.000 0.000 0.214 121 Q C 0.091 176.026 176.000 -0.108 0.000 0.995 121 Q CA 1.806 57.561 55.803 -0.080 0.000 0.866 121 Q CB -0.256 28.465 28.738 -0.030 0.000 0.931 121 Q HN 0.498 nan 8.270 nan 0.000 0.422 122 D N -2.043 118.353 120.400 -0.007 0.000 2.511 122 D HA 0.225 4.865 4.640 -0.000 0.000 0.276 122 D C 0.826 177.269 176.300 0.239 0.000 1.220 122 D CA 0.423 54.449 54.000 0.044 0.000 1.077 122 D CB 0.234 41.066 40.800 0.054 0.000 1.126 122 D HN 0.412 nan 8.370 nan 0.000 0.583 123 G N -0.993 107.974 108.800 0.279 0.000 2.564 123 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 123 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 123 G C 1.180 176.249 174.900 0.282 0.000 1.124 123 G CA 1.452 46.803 45.100 0.418 0.000 0.764 123 G HN 0.470 nan 8.290 nan 0.000 0.550 124 T N -0.463 114.237 114.554 0.244 0.000 3.308 124 T HA 0.119 4.469 4.350 -0.000 0.000 0.255 124 T C 1.655 176.455 174.700 0.166 0.000 1.162 124 T CA 0.706 62.884 62.100 0.131 0.000 1.031 124 T CB -0.623 68.297 68.868 0.088 0.000 0.973 124 T HN 0.494 nan 8.240 nan 0.000 0.544 125 F N -0.769 119.176 119.950 -0.007 0.000 2.437 125 F HA 0.471 4.998 4.527 -0.000 0.000 0.288 125 F C 0.764 176.559 175.800 -0.007 0.000 1.085 125 F CA -0.670 57.325 58.000 -0.008 0.000 1.430 125 F CB -0.188 38.807 39.000 -0.007 0.000 1.120 125 F HN 0.014 nan 8.300 nan 0.000 0.556 126 D N 3.702 123.432 120.400 -1.117 0.000 2.383 126 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 126 D C -0.627 175.457 176.300 -0.360 0.000 1.263 126 D CA 0.284 53.781 54.000 -0.839 0.000 0.936 126 D CB 0.201 40.397 40.800 -1.005 0.000 1.053 126 D HN 0.536 nan 8.370 nan 0.000 0.507 127 K N 2.578 122.849 120.400 -0.215 0.000 2.639 127 K HA 0.242 4.562 4.320 -0.000 0.000 0.279 127 K C -0.789 175.763 176.600 -0.081 0.000 0.976 127 K CA -0.836 55.377 56.287 -0.123 0.000 0.861 127 K CB 1.224 33.670 32.500 -0.089 0.000 1.436 127 K HN 0.154 nan 8.250 nan 0.000 0.400 128 L N 0.615 121.802 121.223 -0.060 0.000 0.596 128 L HA -0.169 4.171 4.340 -0.000 0.000 0.356 128 L C -0.004 176.842 176.870 -0.041 0.000 0.994 128 L CA 1.771 56.586 54.840 -0.042 0.000 1.223 128 L CB -1.399 40.641 42.059 -0.032 0.000 0.044 128 L HN 1.205 nan 8.230 nan 0.000 0.093 129 T N 0.371 114.907 114.554 -0.029 0.000 2.932 129 T HA 0.147 4.497 4.350 -0.000 0.000 0.312 129 T C 1.346 176.033 174.700 -0.022 0.000 1.071 129 T CA -0.113 61.972 62.100 -0.025 0.000 1.128 129 T CB 0.838 69.696 68.868 -0.017 0.000 0.984 129 T HN 0.521 nan 8.240 nan 0.000 0.549 130 K N 1.704 122.092 120.400 -0.020 0.000 2.189 130 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 130 K C 2.074 178.671 176.600 -0.006 0.000 1.046 130 K CA 1.851 58.131 56.287 -0.012 0.000 0.928 130 K CB -0.575 31.921 32.500 -0.008 0.000 0.720 130 K HN 0.894 nan 8.250 nan 0.000 0.458 131 K N 1.182 121.578 120.400 -0.007 0.000 2.009 131 K HA -0.256 4.063 4.320 -0.000 0.000 0.210 131 K C 2.095 178.693 176.600 -0.003 0.000 1.049 131 K CA 2.046 58.331 56.287 -0.004 0.000 0.929 131 K CB -0.160 32.337 32.500 -0.005 0.000 0.714 131 K HN 0.030 nan 8.250 nan 0.000 0.440 132 E N 0.732 120.928 120.200 -0.007 0.000 2.023 132 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 132 E C 1.788 178.387 176.600 -0.002 0.000 1.003 132 E CA 1.990 58.386 56.400 -0.007 0.000 0.809 132 E CB -0.606 29.087 29.700 -0.012 0.000 0.755 132 E HN 0.410 nan 8.360 nan 0.000 0.449 133 A N 0.881 123.699 122.820 -0.004 0.000 1.873 133 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 133 A C 2.475 180.070 177.584 0.018 0.000 1.193 133 A CA 1.997 54.039 52.037 0.008 0.000 0.629 133 A CB -1.056 17.946 19.000 0.003 0.000 0.826 133 A HN 0.388 nan 8.150 nan 0.000 0.447 134 L N -1.410 119.821 121.223 0.014 0.000 2.141 134 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 134 L C 2.801 179.678 176.870 0.011 0.000 1.094 134 L CA 1.496 56.345 54.840 0.016 0.000 0.763 134 L CB -0.446 41.620 42.059 0.013 0.000 0.908 134 L HN 0.582 nan 8.230 nan 0.000 0.437 135 M N 0.601 120.205 119.600 0.007 0.000 2.156 135 M HA -0.186 4.294 4.480 -0.000 0.000 0.264 135 M C 2.486 178.788 176.300 0.004 0.000 1.067 135 M CA 1.670 56.972 55.300 0.004 0.000 1.131 135 M CB -0.055 32.545 32.600 0.000 0.000 1.368 135 M HN 0.218 nan 8.290 nan 0.000 0.416 136 R N -0.841 119.662 120.500 0.005 0.000 2.200 136 R HA 0.005 4.345 4.340 -0.000 0.000 0.208 136 R C 1.712 178.016 176.300 0.007 0.000 1.033 136 R CA 1.497 57.600 56.100 0.004 0.000 1.000 136 R CB -1.205 29.098 30.300 0.004 0.000 0.906 136 R HN 0.383 nan 8.270 nan 0.000 0.462 137 T N -0.463 114.100 114.554 0.014 0.000 2.833 137 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 137 T C 1.926 176.631 174.700 0.008 0.000 1.054 137 T CA 1.250 63.360 62.100 0.017 0.000 1.135 137 T CB -0.238 68.645 68.868 0.025 0.000 0.869 137 T HN 0.228 nan 8.240 nan 0.000 0.466 138 R N 1.736 122.240 120.500 0.006 0.000 2.083 138 R HA -0.082 4.258 4.340 -0.000 0.000 0.237 138 R C 2.409 178.708 176.300 -0.003 0.000 1.137 138 R CA 2.049 58.152 56.100 0.003 0.000 0.951 138 R CB -0.788 29.515 30.300 0.005 0.000 0.851 138 R HN 0.677 nan 8.270 nan 0.000 0.434 139 E N -0.304 119.893 120.200 -0.005 0.000 2.070 139 E HA -0.236 4.113 4.350 -0.000 0.000 0.197 139 E C 1.771 178.360 176.600 -0.019 0.000 1.004 139 E CA 1.848 58.240 56.400 -0.013 0.000 0.805 139 E CB -0.205 29.487 29.700 -0.014 0.000 0.744 139 E HN 0.326 nan 8.360 nan 0.000 0.451 140 L N 1.257 122.471 121.223 -0.015 0.000 2.079 140 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 140 L C 2.220 179.073 176.870 -0.028 0.000 1.081 140 L CA 1.746 56.573 54.840 -0.021 0.000 0.752 140 L CB -0.472 41.579 42.059 -0.014 0.000 0.896 140 L HN 0.200 nan 8.230 nan 0.000 0.433 141 E N -0.477 119.712 120.200 -0.020 0.000 2.012 141 E HA -0.286 4.064 4.350 -0.000 0.000 0.211 141 E C 2.139 178.716 176.600 -0.039 0.000 1.029 141 E CA 1.292 57.679 56.400 -0.022 0.000 0.867 141 E CB -0.310 29.386 29.700 -0.007 0.000 0.790 141 E HN 0.174 nan 8.360 nan 0.000 0.482 142 K N 1.167 121.551 120.400 -0.028 0.000 2.020 142 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 142 K C 2.275 178.840 176.600 -0.059 0.000 1.050 142 K CA 1.174 57.441 56.287 -0.032 0.000 0.929 142 K CB -0.767 31.727 32.500 -0.010 0.000 0.714 142 K HN 0.173 nan 8.250 nan 0.000 0.443 143 L N 0.623 121.814 121.223 -0.053 0.000 2.129 143 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 143 L C 2.195 179.014 176.870 -0.085 0.000 1.087 143 L CA 1.385 56.185 54.840 -0.066 0.000 0.757 143 L CB -0.306 41.719 42.059 -0.056 0.000 0.896 143 L HN 0.170 nan 8.230 nan 0.000 0.434 144 E N -0.020 120.128 120.200 -0.086 0.000 2.358 144 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 144 E C 1.668 178.174 176.600 -0.156 0.000 1.010 144 E CA 0.731 57.074 56.400 -0.096 0.000 0.856 144 E CB 0.001 29.660 29.700 -0.068 0.000 0.795 144 E HN 0.553 nan 8.360 nan 0.000 0.504 145 N N -1.177 117.390 118.700 -0.222 0.000 2.220 145 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 145 N C 1.563 176.884 175.510 -0.315 0.000 1.023 145 N CA 1.139 53.886 53.050 -0.505 0.000 0.856 145 N CB 0.099 38.289 38.487 -0.494 0.000 0.997 145 N HN 0.078 nan 8.380 nan 0.000 0.429 146 S N 0.381 116.003 115.700 -0.129 0.000 2.456 146 S HA 0.178 4.648 4.470 -0.000 0.000 0.224 146 S C 1.541 176.075 174.600 -0.111 0.000 1.035 146 S CA 0.236 58.402 58.200 -0.056 0.000 0.940 146 S CB 0.001 63.180 63.200 -0.036 0.000 0.799 146 S HN 0.157 nan 8.310 nan 0.000 0.508 147 L N 0.950 122.101 121.223 -0.120 0.000 2.858 147 L HA 0.422 4.762 4.340 -0.000 0.000 0.251 147 L C 2.221 179.015 176.870 -0.126 0.000 1.149 147 L CA 0.206 54.969 54.840 -0.128 0.000 0.955 147 L CB -0.148 41.842 42.059 -0.115 0.000 1.289 147 L HN 0.420 nan 8.230 nan 0.000 0.542 148 G N 0.740 109.459 108.800 -0.134 0.000 2.556 148 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.215 148 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.215 148 G C 1.447 176.233 174.900 -0.190 0.000 1.258 148 G CA 0.716 45.741 45.100 -0.125 0.000 0.811 148 G HN 0.388 nan 8.290 nan 0.000 0.557 149 G N -0.154 108.423 108.800 -0.372 0.000 2.687 149 G HA2 0.050 4.010 3.960 -0.000 0.000 0.209 149 G HA3 0.050 4.010 3.960 -0.000 0.000 0.209 149 G C 1.197 175.791 174.900 -0.511 0.000 1.146 149 G CA 0.741 45.326 45.100 -0.857 0.000 0.787 149 G HN 0.504 nan 8.290 nan 0.000 0.532 150 I N -1.154 119.272 120.570 -0.240 0.000 4.655 150 I HA 0.156 4.326 4.170 -0.000 0.000 0.333 150 I C 2.381 178.472 176.117 -0.045 0.000 1.312 150 I CA 0.205 61.444 61.300 -0.102 0.000 1.270 150 I CB 0.084 38.008 38.000 -0.127 0.000 1.318 150 I HN 0.187 nan 8.210 nan 0.000 0.456 151 K N 0.157 120.521 120.400 -0.060 0.000 2.144 151 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 151 K C -0.153 176.456 176.600 0.015 0.000 1.047 151 K CA 1.518 57.785 56.287 -0.034 0.000 0.927 151 K CB -0.432 32.043 32.500 -0.042 0.000 0.716 151 K HN 0.236 nan 8.250 nan 0.000 0.454 152 D N 1.192 121.625 120.400 0.056 0.000 2.485 152 D HA 0.198 4.838 4.640 -0.000 0.000 0.221 152 D C -0.676 175.704 176.300 0.133 0.000 1.112 152 D CA 0.129 54.193 54.000 0.106 0.000 0.911 152 D CB 0.982 41.858 40.800 0.127 0.000 1.019 152 D HN 0.259 nan 8.370 nan 0.000 0.516 153 M N 1.725 121.345 119.600 0.034 0.000 2.883 153 M HA 0.148 4.628 4.480 -0.000 0.000 0.230 153 M C -0.890 175.395 176.300 -0.025 0.000 1.124 153 M CA -0.360 54.837 55.300 -0.172 0.000 0.766 153 M CB 0.663 32.934 32.600 -0.550 0.000 3.145 153 M HN 0.279 nan 8.290 nan 0.000 0.372 154 G N 2.236 111.061 108.800 0.042 0.000 2.661 154 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 154 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 154 G C 0.425 175.217 174.900 -0.181 0.000 0.781 154 G CA 0.856 46.032 45.100 0.127 0.000 1.860 154 G HN 1.131 nan 8.290 nan 0.000 0.512 155 G N 0.588 108.976 108.800 -0.687 0.000 2.392 155 G HA2 0.166 4.126 3.960 -0.000 0.000 0.677 155 G HA3 0.166 4.126 3.960 -0.000 0.000 0.677 155 G C -0.592 173.771 174.900 -0.895 0.000 1.334 155 G CA -1.202 43.316 45.100 -0.969 0.000 0.961 155 G HN 0.635 nan 8.290 nan 0.000 0.616 156 L N 2.260 123.050 121.223 -0.723 0.000 2.461 156 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 156 L C -0.962 175.729 176.870 -0.298 0.000 1.197 156 L CA -0.830 53.732 54.840 -0.464 0.000 0.836 156 L CB 0.035 41.920 42.059 -0.290 0.000 1.105 156 L HN 0.531 nan 8.230 nan 0.000 0.477 157 P HA 0.081 nan 4.420 nan 0.000 0.272 157 P C -0.522 176.763 177.300 -0.024 0.000 1.230 157 P CA -0.378 62.653 63.100 -0.114 0.000 0.788 157 P CB 0.862 32.541 31.700 -0.035 0.000 0.949 158 D N 0.000 120.415 120.400 0.025 0.000 2.219 158 D HA 0.124 4.763 4.640 -0.000 0.000 0.205 158 D C 0.949 177.305 176.300 0.093 0.000 0.970 158 D CA 1.362 55.391 54.000 0.048 0.000 0.851 158 D CB 0.022 40.855 40.800 0.055 0.000 0.943 158 D HN 0.563 nan 8.370 nan 0.000 0.488 159 A N -0.736 122.155 122.820 0.118 0.000 2.573 159 A HA 0.692 5.011 4.320 -0.000 0.000 0.310 159 A C -1.911 175.786 177.584 0.188 0.000 1.142 159 A CA -0.815 51.340 52.037 0.197 0.000 0.620 159 A CB 0.652 19.789 19.000 0.228 0.000 1.382 159 A HN 0.185 nan 8.150 nan 0.000 0.545 160 L N -2.871 118.506 121.223 0.255 0.000 2.591 160 L HA 0.861 5.201 4.340 -0.000 0.000 0.257 160 L C -1.802 175.204 176.870 0.226 0.000 0.935 160 L CA -0.516 54.448 54.840 0.207 0.000 0.873 160 L CB 1.891 44.068 42.059 0.196 0.000 1.397 160 L HN 0.953 nan 8.230 nan 0.000 0.414 161 F N 4.371 124.243 119.950 -0.130 0.000 2.430 161 F HA 0.660 5.187 4.527 -0.000 0.000 0.362 161 F C -0.776 174.955 175.800 -0.116 0.000 1.103 161 F CA -0.657 57.215 58.000 -0.212 0.000 1.045 161 F CB 1.586 40.187 39.000 -0.666 0.000 1.276 161 F HN 0.506 nan 8.300 nan 0.000 0.444 162 V N 7.898 127.644 119.914 -0.281 0.000 2.539 162 V HA 0.310 4.430 4.120 -0.000 0.000 0.292 162 V C 0.791 176.727 176.094 -0.264 0.000 1.045 162 V CA -0.302 61.913 62.300 -0.142 0.000 0.945 162 V CB 1.410 33.170 31.823 -0.105 0.000 0.993 162 V HN 0.876 nan 8.190 nan 0.000 0.464 163 I N 4.063 124.611 120.570 -0.035 0.000 2.055 163 I HA 0.036 4.205 4.170 -0.000 0.000 0.228 163 I C 0.814 176.905 176.117 -0.043 0.000 1.050 163 I CA 1.575 62.875 61.300 0.000 0.000 1.326 163 I CB -0.099 37.956 38.000 0.092 0.000 1.077 163 I HN 0.903 nan 8.210 nan 0.000 0.392 164 D N -0.708 119.698 120.400 0.010 0.000 2.256 164 D HA 0.523 5.162 4.640 -0.000 0.000 0.240 164 D C 0.574 176.887 176.300 0.022 0.000 1.062 164 D CA 0.275 54.288 54.000 0.021 0.000 0.832 164 D CB 1.692 42.528 40.800 0.061 0.000 1.135 164 D HN 0.403 nan 8.370 nan 0.000 0.484 165 A N 3.471 126.290 122.820 -0.002 0.000 2.216 165 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 165 A C 1.649 179.259 177.584 0.043 0.000 1.160 165 A CA 0.813 52.844 52.037 -0.009 0.000 0.725 165 A CB -0.088 18.895 19.000 -0.027 0.000 0.784 165 A HN 0.660 nan 8.150 nan 0.000 0.472 166 D N -1.462 118.989 120.400 0.084 0.000 2.146 166 D HA -0.106 4.534 4.640 -0.000 0.000 0.209 166 D C 1.564 177.993 176.300 0.214 0.000 0.973 166 D CA 0.998 55.069 54.000 0.119 0.000 0.860 166 D CB -0.034 40.833 40.800 0.112 0.000 1.015 166 D HN 0.540 nan 8.370 nan 0.000 0.465 167 H N 0.643 119.775 119.070 0.103 0.000 2.491 167 H HA -0.009 4.546 4.556 -0.000 0.000 0.290 167 H C 0.412 175.805 175.328 0.108 0.000 1.050 167 H CA 1.082 57.208 56.048 0.131 0.000 1.309 167 H CB 0.360 30.173 29.762 0.086 0.000 1.392 167 H HN -0.015 nan 8.280 nan 0.000 0.554 168 E N -0.475 119.756 120.200 0.051 0.000 2.499 168 E HA 0.019 4.369 4.350 -0.000 0.000 0.207 168 E C 1.079 177.533 176.600 -0.242 0.000 1.034 168 E CA 0.021 56.326 56.400 -0.158 0.000 1.098 168 E CB -0.552 29.066 29.700 -0.136 0.000 1.148 168 E HN 0.827 nan 8.360 nan 0.000 0.447 169 H N -0.825 118.159 119.070 -0.144 0.000 2.387 169 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 169 H C 1.633 176.849 175.328 -0.187 0.000 1.099 169 H CA 1.064 57.030 56.048 -0.136 0.000 1.315 169 H CB 0.029 29.742 29.762 -0.082 0.000 1.380 169 H HN 0.045 nan 8.280 nan 0.000 0.513 170 I N 1.512 121.599 120.570 -0.804 0.000 2.179 170 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 170 I C 2.789 178.537 176.117 -0.615 0.000 1.088 170 I CA 1.271 62.239 61.300 -0.553 0.000 1.357 170 I CB -1.566 36.160 38.000 -0.457 0.000 1.051 170 I HN 0.562 nan 8.210 nan 0.000 0.409 171 A N 1.537 123.732 122.820 -1.042 0.000 1.841 171 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 171 A C 2.356 179.499 177.584 -0.734 0.000 1.199 171 A CA 1.913 52.963 52.037 -1.645 0.000 0.621 171 A CB -1.055 16.843 19.000 -1.837 0.000 0.835 171 A HN 0.385 nan 8.150 nan 0.000 0.445 172 I N -0.222 120.072 120.570 -0.460 0.000 2.143 172 I HA -0.371 3.799 4.170 -0.000 0.000 0.245 172 I C 2.582 178.594 176.117 -0.176 0.000 1.068 172 I CA 2.046 63.201 61.300 -0.241 0.000 1.326 172 I CB -0.474 37.428 38.000 -0.165 0.000 1.028 172 I HN 0.331 nan 8.210 nan 0.000 0.412 173 K N 1.372 121.668 120.400 -0.173 0.000 2.089 173 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 173 K C 1.878 178.436 176.600 -0.071 0.000 1.048 173 K CA 2.062 58.290 56.287 -0.097 0.000 0.926 173 K CB -0.158 32.297 32.500 -0.074 0.000 0.714 173 K HN 0.480 nan 8.250 nan 0.000 0.448 174 E N -0.385 119.760 120.200 -0.091 0.000 2.112 174 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 174 E C 2.007 178.612 176.600 0.010 0.000 0.979 174 E CA 0.766 57.166 56.400 0.001 0.000 0.814 174 E CB -0.102 29.657 29.700 0.098 0.000 0.762 174 E HN 0.390 nan 8.360 nan 0.000 0.460 175 A N 2.515 125.317 122.820 -0.030 0.000 1.859 175 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 175 A C 1.852 179.433 177.584 -0.005 0.000 1.198 175 A CA 2.275 54.311 52.037 -0.001 0.000 0.629 175 A CB -0.985 18.000 19.000 -0.025 0.000 0.830 175 A HN 0.381 nan 8.150 nan 0.000 0.446 176 N N 0.251 118.934 118.700 -0.029 0.000 2.520 176 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 176 N C 1.233 176.735 175.510 -0.015 0.000 1.068 176 N CA 1.173 54.207 53.050 -0.027 0.000 0.911 176 N CB -0.548 37.913 38.487 -0.043 0.000 0.961 176 N HN 0.645 nan 8.380 nan 0.000 0.446 177 N N 0.870 119.566 118.700 -0.007 0.000 2.376 177 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 177 N C 0.904 176.421 175.510 0.012 0.000 1.024 177 N CA 0.456 53.508 53.050 0.004 0.000 0.893 177 N CB 0.113 38.606 38.487 0.011 0.000 0.980 177 N HN 0.306 nan 8.380 nan 0.000 0.439 178 L N -0.265 120.968 121.223 0.017 0.000 2.607 178 L HA 0.285 4.625 4.340 -0.000 0.000 0.228 178 L C 0.974 177.850 176.870 0.011 0.000 1.123 178 L CA 0.357 55.207 54.840 0.018 0.000 0.890 178 L CB 0.134 42.209 42.059 0.026 0.000 1.103 178 L HN 0.222 nan 8.230 nan 0.000 0.468 179 G N 1.037 109.842 108.800 0.008 0.000 2.182 179 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.248 179 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.248 179 G C -0.018 174.894 174.900 0.020 0.000 1.042 179 G CA -0.434 44.671 45.100 0.008 0.000 0.775 179 G HN 0.120 nan 8.290 nan 0.000 0.501 180 I N 0.865 121.450 120.570 0.025 0.000 2.297 180 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 180 I C -1.926 174.227 176.117 0.059 0.000 1.033 180 I CA -3.141 58.189 61.300 0.051 0.000 1.253 180 I CB 0.886 38.921 38.000 0.057 0.000 1.396 180 I HN -0.142 nan 8.210 nan 0.000 0.476 181 P HA -0.007 nan 4.420 nan 0.000 0.260 181 P C -0.485 176.834 177.300 0.032 0.000 1.185 181 P CA 0.253 63.391 63.100 0.064 0.000 0.763 181 P CB 0.385 32.226 31.700 0.234 0.000 0.776 182 V N 5.507 125.327 119.914 -0.157 0.000 2.398 182 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 182 V C -0.189 175.730 176.094 -0.291 0.000 1.026 182 V CA -0.261 61.976 62.300 -0.105 0.000 0.868 182 V CB 0.512 32.280 31.823 -0.091 0.000 0.982 182 V HN 0.295 nan 8.190 nan 0.000 0.443 183 F N 3.114 123.047 119.950 -0.028 0.000 2.460 183 F HA 0.856 5.383 4.527 -0.000 0.000 0.341 183 F C 0.318 175.825 175.800 -0.488 0.000 1.130 183 F CA -0.480 57.464 58.000 -0.093 0.000 0.962 183 F CB 1.880 40.899 39.000 0.032 0.000 1.171 183 F HN 0.643 nan 8.300 nan 0.000 0.436 184 A N 3.007 125.671 122.820 -0.261 0.000 2.587 184 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 184 A C -1.253 176.205 177.584 -0.210 0.000 1.087 184 A CA -0.736 51.053 52.037 -0.414 0.000 0.692 184 A CB 1.265 20.119 19.000 -0.243 0.000 1.291 184 A HN 0.649 nan 8.150 nan 0.000 0.407 185 I N 2.323 122.789 120.570 -0.174 0.000 2.282 185 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 185 I C 0.256 176.358 176.117 -0.024 0.000 1.090 185 I CA -0.647 60.636 61.300 -0.030 0.000 1.231 185 I CB 0.719 38.738 38.000 0.031 0.000 1.434 185 I HN 0.514 nan 8.210 nan 0.000 0.487 186 V N 2.930 122.827 119.914 -0.028 0.000 2.997 186 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 186 V C -0.562 175.563 176.094 0.052 0.000 1.066 186 V CA -0.369 61.932 62.300 0.002 0.000 1.039 186 V CB 1.843 33.653 31.823 -0.022 0.000 1.081 186 V HN 0.812 nan 8.190 nan 0.000 0.467 187 D N -0.112 120.357 120.400 0.114 0.000 2.746 187 D HA 0.224 4.864 4.640 -0.000 0.000 0.211 187 D C 0.283 176.727 176.300 0.240 0.000 1.242 187 D CA 0.343 54.456 54.000 0.188 0.000 0.790 187 D CB 1.000 41.914 40.800 0.190 0.000 1.744 187 D HN 1.286 nan 8.370 nan 0.000 0.520 188 T N 2.097 116.840 114.554 0.315 0.000 12.844 188 T HA -0.472 3.878 4.350 -0.000 0.000 0.417 188 T C 1.475 176.344 174.700 0.282 0.000 1.443 188 T CA 2.385 64.715 62.100 0.384 0.000 2.363 188 T CB -2.112 66.999 68.868 0.406 0.000 2.817 188 T HN 0.744 nan 8.240 nan 0.000 0.709 189 N N 3.513 122.360 118.700 0.246 0.000 2.289 189 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 189 N C 0.686 176.266 175.510 0.116 0.000 1.016 189 N CA 1.370 54.527 53.050 0.178 0.000 0.872 189 N CB -0.727 37.880 38.487 0.200 0.000 0.973 189 N HN 0.747 nan 8.380 nan 0.000 0.433 190 S N 0.546 116.321 115.700 0.125 0.000 2.589 190 S HA 0.020 4.489 4.470 -0.000 0.000 0.265 190 S C -0.154 174.485 174.600 0.066 0.000 1.342 190 S CA -0.481 57.770 58.200 0.085 0.000 1.005 190 S CB 0.956 64.203 63.200 0.079 0.000 0.909 190 S HN 0.349 nan 8.310 nan 0.000 0.555 191 D N 1.615 122.037 120.400 0.037 0.000 2.441 191 D HA 0.211 4.851 4.640 -0.000 0.000 0.231 191 D C -1.761 174.552 176.300 0.022 0.000 1.073 191 D CA -1.947 52.068 54.000 0.024 0.000 0.850 191 D CB 1.428 42.227 40.800 -0.001 0.000 1.062 191 D HN 0.189 nan 8.370 nan 0.000 0.524 192 P HA -0.014 nan 4.420 nan 0.000 0.233 192 P C 0.471 177.778 177.300 0.012 0.000 1.167 192 P CA 0.286 63.404 63.100 0.029 0.000 0.770 192 P CB 0.652 32.413 31.700 0.103 0.000 0.837 193 D N 0.467 120.876 120.400 0.015 0.000 2.182 193 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 193 D C 2.237 178.520 176.300 -0.029 0.000 0.986 193 D CA 1.718 55.715 54.000 -0.005 0.000 0.847 193 D CB -0.777 40.019 40.800 -0.008 0.000 0.942 193 D HN 0.220 nan 8.370 nan 0.000 0.467 194 G N 0.157 108.937 108.800 -0.034 0.000 2.499 194 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.213 194 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.213 194 G C 0.447 175.305 174.900 -0.071 0.000 1.230 194 G CA -0.036 45.034 45.100 -0.050 0.000 0.813 194 G HN 0.168 nan 8.290 nan 0.000 0.542 195 V N 2.849 122.717 119.914 -0.076 0.000 2.509 195 V HA 0.031 4.151 4.120 -0.000 0.000 0.297 195 V C 1.008 177.028 176.094 -0.124 0.000 1.014 195 V CA 0.854 63.094 62.300 -0.099 0.000 1.127 195 V CB 0.889 32.657 31.823 -0.091 0.000 0.925 195 V HN 0.655 nan 8.190 nan 0.000 0.480 196 D N 3.011 123.306 120.400 -0.176 0.000 2.277 196 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 196 D C 0.166 176.213 176.300 -0.421 0.000 0.962 196 D CA 0.671 54.504 54.000 -0.277 0.000 0.865 196 D CB -0.053 40.557 40.800 -0.316 0.000 0.939 196 D HN 0.438 nan 8.370 nan 0.000 0.510 197 F N 1.328 121.125 119.950 -0.255 0.000 2.311 197 F HA 0.297 4.824 4.527 -0.000 0.000 0.371 197 F C -0.210 175.522 175.800 -0.114 0.000 1.083 197 F CA -1.275 56.614 58.000 -0.184 0.000 1.113 197 F CB 1.229 40.059 39.000 -0.283 0.000 1.349 197 F HN -0.285 nan 8.300 nan 0.000 0.470 198 V N 5.540 125.451 119.914 -0.004 0.000 2.521 198 V HA 0.100 4.220 4.120 -0.000 0.000 0.286 198 V C 0.499 176.551 176.094 -0.070 0.000 1.034 198 V CA 0.073 62.294 62.300 -0.133 0.000 1.045 198 V CB 0.662 32.265 31.823 -0.367 0.000 0.974 198 V HN 0.486 nan 8.190 nan 0.000 0.480 199 I N 6.657 127.190 120.570 -0.061 0.000 2.925 199 I HA 0.248 4.417 4.170 -0.000 0.000 0.296 199 I C -2.219 173.885 176.117 -0.022 0.000 1.413 199 I CA -1.498 59.834 61.300 0.053 0.000 0.932 199 I CB 1.587 39.721 38.000 0.222 0.000 1.873 199 I HN 0.455 nan 8.210 nan 0.000 0.619 200 P HA 0.031 nan 4.420 nan 0.000 0.257 200 P C 0.176 177.527 177.300 0.084 0.000 1.359 200 P CA 0.766 63.817 63.100 -0.082 0.000 1.239 200 P CB 0.232 31.839 31.700 -0.155 0.000 1.549 201 G N 2.364 111.230 108.800 0.110 0.000 2.694 201 G HA2 0.223 4.183 3.960 -0.000 0.000 0.290 201 G HA3 0.223 4.183 3.960 -0.000 0.000 0.290 201 G C -1.009 173.974 174.900 0.138 0.000 1.386 201 G CA -1.050 44.157 45.100 0.177 0.000 0.872 201 G HN 0.417 nan 8.290 nan 0.000 0.475 202 N N 0.353 119.193 118.700 0.234 0.000 2.301 202 N HA -0.075 4.665 4.740 -0.000 0.000 0.267 202 N C 1.051 176.492 175.510 -0.115 0.000 1.304 202 N CA 0.314 53.383 53.050 0.032 0.000 0.851 202 N CB 0.590 39.059 38.487 -0.031 0.000 1.070 202 N HN 0.598 nan 8.380 nan 0.000 0.483 203 D N 2.157 122.475 120.400 -0.137 0.000 2.363 203 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 203 D C -0.086 176.118 176.300 -0.160 0.000 1.020 203 D CA 0.602 54.549 54.000 -0.088 0.000 0.892 203 D CB 0.282 41.092 40.800 0.018 0.000 0.900 203 D HN 0.590 nan 8.370 nan 0.000 0.531 204 D N -0.561 119.618 120.400 -0.370 0.000 3.224 204 D HA 0.539 5.179 4.640 -0.000 0.000 0.268 204 D C -1.348 174.803 176.300 -0.249 0.000 1.310 204 D CA 0.945 54.781 54.000 -0.274 0.000 1.035 204 D CB 0.863 41.536 40.800 -0.212 0.000 1.293 204 D HN 0.146 nan 8.370 nan 0.000 0.630 205 A N -0.052 122.678 122.820 -0.149 0.000 2.416 205 A HA -0.130 4.190 4.320 -0.000 0.000 0.679 205 A C 1.069 178.619 177.584 -0.057 0.000 0.152 205 A CA 0.376 52.363 52.037 -0.083 0.000 0.074 205 A CB -1.315 17.604 19.000 -0.136 0.000 3.935 205 A HN 0.481 nan 8.150 nan 0.000 0.542 206 I N 1.986 122.541 120.570 -0.025 0.000 2.264 206 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 206 I C 2.382 178.486 176.117 -0.022 0.000 1.111 206 I CA 2.500 63.789 61.300 -0.018 0.000 1.382 206 I CB -1.008 36.989 38.000 -0.006 0.000 1.060 206 I HN 0.882 nan 8.210 nan 0.000 0.418 207 R N 1.081 121.567 120.500 -0.022 0.000 2.062 207 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 207 R C 2.445 178.726 176.300 -0.032 0.000 1.125 207 R CA 1.490 57.579 56.100 -0.019 0.000 0.966 207 R CB -0.423 29.874 30.300 -0.005 0.000 0.861 207 R HN 0.284 nan 8.270 nan 0.000 0.433 208 A N 0.381 123.171 122.820 -0.051 0.000 1.883 208 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 208 A C 2.242 179.772 177.584 -0.089 0.000 1.186 208 A CA 2.054 54.037 52.037 -0.091 0.000 0.624 208 A CB -1.098 17.837 19.000 -0.108 0.000 0.822 208 A HN 0.298 nan 8.150 nan 0.000 0.444 209 V N -1.219 118.661 119.914 -0.055 0.000 2.261 209 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 209 V C 2.573 178.673 176.094 0.010 0.000 1.047 209 V CA 2.789 65.083 62.300 -0.010 0.000 1.015 209 V CB -2.336 29.485 31.823 -0.004 0.000 0.642 209 V HN 0.684 nan 8.190 nan 0.000 0.446 210 T N -1.580 112.966 114.554 -0.012 0.000 2.821 210 T HA -0.135 4.214 4.350 -0.000 0.000 0.267 210 T C 2.067 176.750 174.700 -0.028 0.000 1.046 210 T CA 1.469 63.556 62.100 -0.022 0.000 1.139 210 T CB -0.585 68.264 68.868 -0.031 0.000 0.871 210 T HN 0.270 nan 8.240 nan 0.000 0.454 211 L N -0.040 121.166 121.223 -0.028 0.000 1.991 211 L HA -0.164 4.176 4.340 -0.000 0.000 0.221 211 L C 2.311 179.177 176.870 -0.007 0.000 1.079 211 L CA 2.219 57.041 54.840 -0.031 0.000 0.778 211 L CB -1.192 40.833 42.059 -0.056 0.000 0.893 211 L HN 0.373 nan 8.230 nan 0.000 0.437 212 Y N -0.932 119.246 120.300 -0.203 0.000 2.466 212 Y HA 0.048 4.598 4.550 -0.000 0.000 0.272 212 Y C 2.246 178.030 175.900 -0.193 0.000 1.169 212 Y CA 0.112 58.059 58.100 -0.254 0.000 1.285 212 Y CB 0.105 38.384 38.460 -0.301 0.000 1.078 212 Y HN 0.103 nan 8.280 nan 0.000 0.523 213 L N -1.400 119.784 121.223 -0.065 0.000 2.023 213 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 213 L C 2.374 179.158 176.870 -0.144 0.000 1.073 213 L CA 1.630 56.432 54.840 -0.064 0.000 0.745 213 L CB -0.695 41.373 42.059 0.015 0.000 0.900 213 L HN 0.303 nan 8.230 nan 0.000 0.435 214 G N -1.561 107.156 108.800 -0.139 0.000 2.464 214 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.217 214 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.217 214 G C 1.648 176.426 174.900 -0.204 0.000 1.138 214 G CA 0.579 45.588 45.100 -0.152 0.000 0.793 214 G HN 0.476 nan 8.290 nan 0.000 0.539 215 A N 0.818 123.489 122.820 -0.247 0.000 1.933 215 A HA 0.024 4.343 4.320 -0.000 0.000 0.218 215 A C 2.653 179.963 177.584 -0.457 0.000 1.175 215 A CA 2.417 54.280 52.037 -0.289 0.000 0.628 215 A CB -0.691 18.176 19.000 -0.222 0.000 0.814 215 A HN 0.833 nan 8.150 nan 0.000 0.444 216 V N -2.879 116.609 119.914 -0.710 0.000 2.591 216 V HA 0.126 4.246 4.120 -0.000 0.000 0.249 216 V C 2.490 178.306 176.094 -0.464 0.000 1.053 216 V CA 1.458 63.269 62.300 -0.815 0.000 1.068 216 V CB -1.258 29.707 31.823 -1.429 0.000 0.689 216 V HN 0.462 nan 8.190 nan 0.000 0.462 217 A N 0.871 123.528 122.820 -0.271 0.000 1.930 217 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 217 A C 2.456 179.956 177.584 -0.141 0.000 1.175 217 A CA 2.149 54.132 52.037 -0.090 0.000 0.627 217 A CB -0.984 17.956 19.000 -0.099 0.000 0.815 217 A HN 0.879 nan 8.150 nan 0.000 0.443 218 A N 0.188 122.907 122.820 -0.168 0.000 1.829 218 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 218 A C 2.481 179.987 177.584 -0.131 0.000 1.207 218 A CA 3.158 55.113 52.037 -0.136 0.000 0.622 218 A CB -1.795 17.128 19.000 -0.128 0.000 0.846 218 A HN 0.914 nan 8.150 nan 0.000 0.447 219 T N -2.031 112.432 114.554 -0.152 0.000 2.751 219 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 219 T C 1.611 176.231 174.700 -0.133 0.000 1.045 219 T CA 1.878 63.897 62.100 -0.135 0.000 1.142 219 T CB -0.947 67.827 68.868 -0.156 0.000 0.851 219 T HN 0.102 nan 8.240 nan 0.000 0.474 220 V N 2.863 122.685 119.914 -0.154 0.000 2.346 220 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 220 V C 2.959 178.998 176.094 -0.092 0.000 1.037 220 V CA 1.994 64.217 62.300 -0.129 0.000 1.029 220 V CB -0.627 31.124 31.823 -0.119 0.000 0.663 220 V HN 0.670 nan 8.190 nan 0.000 0.454 221 R N 0.490 120.935 120.500 -0.092 0.000 2.115 221 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 221 R C 1.757 178.015 176.300 -0.070 0.000 1.100 221 R CA 1.317 57.367 56.100 -0.082 0.000 0.980 221 R CB -0.418 29.827 30.300 -0.091 0.000 0.875 221 R HN 0.427 nan 8.270 nan 0.000 0.445 222 E N 0.947 121.104 120.200 -0.073 0.000 2.299 222 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 222 E C 2.000 178.569 176.600 -0.052 0.000 0.998 222 E CA 1.052 57.417 56.400 -0.059 0.000 0.851 222 E CB 0.073 29.737 29.700 -0.059 0.000 0.795 222 E HN 0.641 nan 8.360 nan 0.000 0.492 223 G N 1.663 110.427 108.800 -0.059 0.000 2.534 223 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.217 223 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.217 223 G C 1.306 176.183 174.900 -0.039 0.000 1.128 223 G CA -0.183 44.887 45.100 -0.050 0.000 0.784 223 G HN 0.085 nan 8.290 nan 0.000 0.542 224 R N 1.143 121.619 120.500 -0.041 0.000 3.385 224 R HA 0.302 4.641 4.340 -0.000 0.000 0.236 224 R C 0.418 176.702 176.300 -0.027 0.000 1.663 224 R CA 0.177 56.258 56.100 -0.031 0.000 1.444 224 R CB -0.626 29.653 30.300 -0.035 0.000 1.218 224 R HN 0.203 nan 8.270 nan 0.000 0.575 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517