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 2de9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.120 176.094 0.044 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.832 31.823 0.014 0.000 1.184 2 V N 3.123 123.066 119.914 0.050 0.000 2.509 2 V HA 0.727 5.070 4.120 0.372 0.000 0.284 2 V C 1.319 177.444 176.094 0.051 0.000 1.047 2 V CA 0.838 63.167 62.300 0.048 0.000 0.952 2 V CB 1.222 33.072 31.823 0.046 0.000 0.988 2 V HN 1.645 nan 8.190 nan 0.000 0.469 3 G N 3.410 112.240 108.800 0.050 0.000 2.198 3 G HA2 -0.142 4.041 3.960 0.372 0.000 0.260 3 G HA3 -0.142 4.041 3.960 0.372 0.000 0.260 3 G C 0.446 175.388 174.900 0.071 0.000 1.025 3 G CA 0.150 45.284 45.100 0.056 0.000 0.769 3 G HN 1.324 nan 8.290 nan 0.000 0.507 4 G N -1.219 107.620 108.800 0.065 0.000 2.557 4 G HA2 0.911 5.094 3.960 0.372 0.000 0.302 4 G HA3 0.911 5.094 3.960 0.372 0.000 0.302 4 G C 0.170 175.112 174.900 0.071 0.000 1.311 4 G CA 0.510 45.656 45.100 0.077 0.000 1.030 4 G HN 1.345 nan 8.290 nan 0.000 0.509 5 T N -2.668 111.932 114.554 0.077 0.000 2.906 5 T HA 0.543 5.116 4.350 0.372 0.000 0.295 5 T C -0.523 174.208 174.700 0.051 0.000 1.075 5 T CA -0.742 61.397 62.100 0.065 0.000 1.005 5 T CB 2.271 71.186 68.868 0.079 0.000 1.136 5 T HN 0.540 nan 8.240 nan 0.000 0.498 6 E N 0.737 120.966 120.200 0.049 0.000 2.324 6 E HA 0.449 5.022 4.350 0.372 0.000 0.271 6 E C 0.143 176.793 176.600 0.083 0.000 1.028 6 E CA -0.654 55.781 56.400 0.059 0.000 0.890 6 E CB 0.477 30.224 29.700 0.078 0.000 1.004 6 E HN 0.844 nan 8.360 nan 0.000 0.431 7 A N 4.746 127.631 122.820 0.109 0.000 2.371 7 A HA 0.113 4.656 4.320 0.372 0.000 0.257 7 A C 0.088 177.730 177.584 0.097 0.000 1.089 7 A CA -0.326 51.790 52.037 0.132 0.000 0.794 7 A CB 0.519 19.671 19.000 0.253 0.000 1.029 7 A HN 0.770 nan 8.150 nan 0.000 0.488 8 Q N 0.127 119.901 119.800 -0.044 0.000 2.392 8 Q HA 0.082 4.645 4.340 0.372 0.000 0.262 8 Q C 1.189 177.100 176.000 -0.149 0.000 1.003 8 Q CA 0.044 55.780 55.803 -0.111 0.000 0.888 8 Q CB 0.641 29.276 28.738 -0.171 0.000 1.260 8 Q HN 0.812 nan 8.270 nan 0.000 0.435 9 R N 0.993 121.330 120.500 -0.273 0.000 2.328 9 R HA -0.112 4.451 4.340 0.372 0.000 0.207 9 R C 0.300 176.598 176.300 -0.004 0.000 1.056 9 R CA 1.473 57.402 56.100 -0.285 0.000 1.016 9 R CB -0.208 29.801 30.300 -0.485 0.000 0.872 9 R HN 0.513 nan 8.270 nan 0.000 0.471 10 N N -0.584 118.055 118.700 -0.102 0.000 2.238 10 N HA 0.102 5.065 4.740 0.372 0.000 0.235 10 N C 0.202 175.528 175.510 -0.307 0.000 1.209 10 N CA -0.350 52.599 53.050 -0.169 0.000 0.879 10 N CB 0.713 39.035 38.487 -0.276 0.000 1.136 10 N HN -0.037 nan 8.380 nan 0.000 0.517 11 S N -0.404 115.026 115.700 -0.450 0.000 2.395 11 S HA 0.074 4.767 4.470 0.372 0.000 0.225 11 S C -0.283 173.640 174.600 -1.127 0.000 1.027 11 S CA 0.543 58.185 58.200 -0.931 0.000 0.965 11 S CB -0.166 62.237 63.200 -1.328 0.000 0.812 11 S HN 0.601 nan 8.310 nan 0.000 0.482 12 W N 2.249 123.417 121.300 -0.220 0.000 1.986 12 W HA 0.391 5.277 4.660 0.377 0.000 0.287 12 W C -2.190 174.297 176.519 -0.053 0.000 0.866 12 W CA -1.782 55.428 57.345 -0.224 0.000 2.056 12 W CB 0.246 29.521 29.460 -0.308 0.000 2.290 12 W HN 0.079 nan 8.180 nan 0.000 0.396 13 P HA -0.176 nan 4.420 nan 0.000 0.228 13 P C 1.369 178.761 177.300 0.153 0.000 1.151 13 P CA 1.547 64.713 63.100 0.109 0.000 0.770 13 P CB 0.231 31.943 31.700 0.020 0.000 0.786 14 S N -2.046 113.772 115.700 0.196 0.000 2.524 14 S HA 0.009 4.702 4.470 0.372 0.000 0.216 14 S C 1.087 175.813 174.600 0.210 0.000 0.987 14 S CA -0.341 57.974 58.200 0.191 0.000 0.909 14 S CB -0.672 62.648 63.200 0.200 0.000 0.781 14 S HN 0.076 nan 8.310 nan 0.000 0.521 15 Q N 1.863 121.815 119.800 0.253 0.000 2.337 15 Q HA 0.491 5.054 4.340 0.372 0.000 0.270 15 Q C -0.465 175.706 176.000 0.285 0.000 1.002 15 Q CA -0.214 55.737 55.803 0.246 0.000 0.888 15 Q CB 0.400 29.262 28.738 0.208 0.000 1.222 15 Q HN 0.610 nan 8.270 nan 0.000 0.400 16 I N -0.315 120.432 120.570 0.295 0.000 2.934 16 I HA 0.648 5.042 4.170 0.372 0.000 0.306 16 I C -0.909 175.428 176.117 0.366 0.000 1.110 16 I CA -0.811 60.656 61.300 0.278 0.000 1.019 16 I CB 2.391 40.476 38.000 0.143 0.000 1.227 16 I HN 0.453 nan 8.210 nan 0.000 0.434 17 S N 3.866 119.685 115.700 0.199 0.000 2.433 17 S HA 0.673 5.367 4.470 0.372 0.000 0.310 17 S C -0.847 173.779 174.600 0.045 0.000 1.097 17 S CA -0.542 57.733 58.200 0.126 0.000 1.103 17 S CB 0.513 63.553 63.200 -0.266 0.000 0.992 17 S HN 0.746 nan 8.310 nan 0.000 0.469 18 L N 6.027 127.257 121.223 0.011 0.000 2.265 18 L HA 0.535 5.098 4.340 0.372 0.000 0.288 18 L C -0.410 176.469 176.870 0.015 0.000 1.058 18 L CA 0.505 55.346 54.840 0.002 0.000 0.809 18 L CB 0.903 42.934 42.059 -0.047 0.000 1.179 18 L HN 0.761 nan 8.230 nan 0.000 0.429 19 Q N 4.350 124.236 119.800 0.144 0.000 2.399 19 Q HA 0.511 5.075 4.340 0.372 0.000 0.276 19 Q C -1.673 174.609 176.000 0.469 0.000 1.098 19 Q CA -0.783 55.142 55.803 0.204 0.000 0.827 19 Q CB 2.511 31.322 28.738 0.121 0.000 1.386 19 Q HN 0.658 nan 8.270 nan 0.000 0.443 20 Y N -2.251 118.257 120.300 0.346 0.000 2.524 20 Y HA 0.609 5.374 4.550 0.358 0.000 0.344 20 Y C -0.678 175.238 175.900 0.027 0.000 1.012 20 Y CA -1.450 56.744 58.100 0.156 0.000 1.068 20 Y CB 1.210 39.590 38.460 -0.133 0.000 1.249 20 Y HN 0.509 nan 8.280 nan 0.000 0.468 21 R N 1.863 122.226 120.500 -0.227 0.000 2.370 21 R HA 0.293 4.857 4.340 0.372 0.000 0.309 21 R C -0.650 175.473 176.300 -0.296 0.000 1.059 21 R CA 0.184 55.811 56.100 -0.788 0.000 0.981 21 R CB 0.428 30.137 30.300 -0.986 0.000 0.972 21 R HN 0.789 nan 8.270 nan 0.000 0.437 22 S N 3.576 119.067 115.700 -0.348 0.000 2.269 22 S HA 0.420 5.114 4.470 0.372 0.000 0.194 22 S C 0.353 174.842 174.600 -0.185 0.000 1.547 22 S CA 0.339 58.464 58.200 -0.127 0.000 1.186 22 S CB 0.405 63.550 63.200 -0.092 0.000 1.069 22 S HN 1.059 nan 8.310 nan 0.000 0.473 23 G N 3.053 111.737 108.800 -0.192 0.000 2.559 23 G HA2 -0.310 3.873 3.960 0.372 0.000 0.282 23 G HA3 -0.310 3.873 3.960 0.372 0.000 0.282 23 G C 0.767 175.540 174.900 -0.211 0.000 1.177 23 G CA 0.371 45.371 45.100 -0.168 0.000 0.960 23 G HN 1.569 nan 8.290 nan 0.000 0.540 24 S N 0.020 115.625 115.700 -0.158 0.000 2.622 24 S HA 0.711 5.404 4.470 0.372 0.000 0.236 24 S C 0.542 175.054 174.600 -0.146 0.000 0.956 24 S CA 1.087 59.204 58.200 -0.137 0.000 0.971 24 S CB 0.434 63.587 63.200 -0.079 0.000 0.782 24 S HN 1.288 nan 8.310 nan 0.000 0.468 25 S N -0.484 115.074 115.700 -0.238 0.000 2.757 25 S HA 0.706 5.399 4.470 0.372 0.000 0.285 25 S C -2.075 172.286 174.600 -0.397 0.000 1.196 25 S CA -0.956 57.137 58.200 -0.179 0.000 0.856 25 S CB 0.570 63.737 63.200 -0.056 0.000 1.212 25 S HN 0.545 nan 8.310 nan 0.000 0.516 26 W N 0.926 122.138 121.300 -0.145 0.000 2.844 26 W HA 0.792 5.673 4.660 0.369 0.000 0.340 26 W C -0.482 175.877 176.519 -0.268 0.000 1.093 26 W CA -0.551 56.670 57.345 -0.207 0.000 1.212 26 W CB 1.524 30.898 29.460 -0.142 0.000 1.422 26 W HN 0.731 nan 8.180 nan 0.000 0.515 27 A N 1.362 124.022 122.820 -0.266 0.000 2.343 27 A HA 0.519 5.063 4.320 0.372 0.000 0.316 27 A C -1.427 176.017 177.584 -0.234 0.000 1.104 27 A CA -0.818 51.026 52.037 -0.321 0.000 0.768 27 A CB 0.574 19.258 19.000 -0.528 0.000 1.213 27 A HN 0.769 nan 8.150 nan 0.000 0.456 28 H N 1.070 120.073 119.070 -0.111 0.000 2.848 28 H HA 0.391 5.091 4.556 0.241 0.000 0.341 28 H C 0.880 176.268 175.328 0.099 0.000 1.060 28 H CA 1.722 57.751 56.048 -0.032 0.000 1.444 28 H CB 1.163 30.871 29.762 -0.090 0.000 1.446 28 H HN 0.576 nan 8.280 nan 0.000 0.583 29 T N 2.757 117.070 114.554 -0.402 0.000 3.010 29 T HA 0.253 4.826 4.350 0.372 0.000 0.253 29 T C -0.438 174.148 174.700 -0.189 0.000 0.939 29 T CA 0.505 62.574 62.100 -0.051 0.000 0.910 29 T CB 0.135 69.203 68.868 0.333 0.000 1.226 29 T HN 0.618 nan 8.240 nan 0.000 0.508 30 c N -0.103 118.235 118.600 -0.437 0.000 3.320 30 c HA 0.799 5.592 4.570 0.372 0.000 0.335 30 c C 0.734 174.810 174.090 -0.022 0.000 1.430 30 c CA -0.913 55.328 56.329 -0.147 0.000 1.271 30 c CB 1.205 43.646 42.510 -0.115 0.000 1.609 30 c HN 0.555 nan 8.230 nan 0.000 0.457 31 G N -0.404 108.484 108.800 0.147 0.000 2.557 31 G HA2 0.801 4.985 3.960 0.372 0.000 0.302 31 G HA3 0.801 4.985 3.960 0.372 0.000 0.302 31 G C -0.353 174.612 174.900 0.107 0.000 1.311 31 G CA 0.162 45.409 45.100 0.245 0.000 1.030 31 G HN 1.468 nan 8.290 nan 0.000 0.509 32 G N -2.278 106.598 108.800 0.127 0.000 2.523 32 G HA2 0.522 4.705 3.960 0.372 0.000 0.291 32 G HA3 0.522 4.705 3.960 0.372 0.000 0.291 32 G C -1.374 173.582 174.900 0.094 0.000 1.450 32 G CA -0.400 44.742 45.100 0.071 0.000 0.790 32 G HN 0.672 nan 8.290 nan 0.000 0.496 33 T N 0.793 115.391 114.554 0.074 0.000 2.812 33 T HA 0.459 5.033 4.350 0.372 0.000 0.282 33 T C -0.510 174.249 174.700 0.100 0.000 0.990 33 T CA -0.364 61.789 62.100 0.090 0.000 0.960 33 T CB 1.597 70.501 68.868 0.059 0.000 0.948 33 T HN 0.569 nan 8.240 nan 0.000 0.438 34 L N 5.704 126.995 121.223 0.113 0.000 2.361 34 L HA 0.422 4.985 4.340 0.372 0.000 0.278 34 L C 0.840 177.776 176.870 0.110 0.000 1.113 34 L CA 0.231 55.137 54.840 0.110 0.000 0.849 34 L CB -0.078 42.042 42.059 0.102 0.000 1.155 34 L HN 0.781 nan 8.230 nan 0.000 0.452 35 I N 0.763 121.405 120.570 0.121 0.000 4.181 35 I HA 0.436 4.829 4.170 0.372 0.000 0.331 35 I C 0.310 176.488 176.117 0.101 0.000 1.312 35 I CA -0.199 61.159 61.300 0.097 0.000 1.146 35 I CB 0.042 38.083 38.000 0.069 0.000 1.074 35 I HN 0.399 nan 8.210 nan 0.000 0.402 36 R N 1.215 121.809 120.500 0.156 0.000 2.739 36 R HA 0.360 4.924 4.340 0.372 0.000 0.271 36 R C 0.074 176.466 176.300 0.152 0.000 1.010 36 R CA -0.555 55.649 56.100 0.174 0.000 0.897 36 R CB 1.292 31.777 30.300 0.307 0.000 1.236 36 R HN 0.092 nan 8.270 nan 0.000 0.466 37 Q N 0.766 120.634 119.800 0.112 0.000 2.297 37 Q HA -0.145 4.418 4.340 0.372 0.000 0.208 37 Q C 0.592 176.618 176.000 0.043 0.000 0.981 37 Q CA 1.556 57.400 55.803 0.068 0.000 0.876 37 Q CB 0.139 28.906 28.738 0.048 0.000 0.921 37 Q HN 0.425 nan 8.270 nan 0.000 0.446 38 N N -1.822 116.912 118.700 0.056 0.000 2.299 38 N HA 0.038 5.002 4.740 0.372 0.000 0.246 38 N C -1.352 174.003 175.510 -0.259 0.000 1.254 38 N CA -0.169 52.820 53.050 -0.101 0.000 0.879 38 N CB 0.017 38.407 38.487 -0.161 0.000 1.214 38 N HN 0.054 nan 8.380 nan 0.000 0.510 39 W N 0.220 121.516 121.300 -0.007 0.000 2.957 39 W HA 0.628 5.505 4.660 0.363 0.000 0.336 39 W C -0.963 175.554 176.519 -0.004 0.000 1.087 39 W CA -0.733 56.604 57.345 -0.013 0.000 1.235 39 W CB 2.000 31.444 29.460 -0.026 0.000 1.399 39 W HN -0.315 nan 8.180 nan 0.000 0.480 40 V N 4.552 124.619 119.914 0.255 0.000 2.604 40 V HA 0.467 4.810 4.120 0.372 0.000 0.305 40 V C -0.287 175.900 176.094 0.155 0.000 1.043 40 V CA -1.162 61.230 62.300 0.155 0.000 0.888 40 V CB 1.900 33.769 31.823 0.077 0.000 0.995 40 V HN 0.605 nan 8.190 nan 0.000 0.429 41 M N 4.258 123.924 119.600 0.110 0.000 2.180 41 M HA 0.632 5.335 4.480 0.372 0.000 0.350 41 M C -0.412 175.906 176.300 0.030 0.000 1.125 41 M CA 0.403 55.753 55.300 0.084 0.000 1.031 41 M CB 1.422 34.066 32.600 0.073 0.000 1.623 41 M HN 0.833 nan 8.290 nan 0.000 0.451 42 T N 2.747 117.294 114.554 -0.011 0.000 2.618 42 T HA 0.826 5.399 4.350 0.372 0.000 0.286 42 T C -1.491 173.113 174.700 -0.161 0.000 1.027 42 T CA -0.447 61.603 62.100 -0.083 0.000 1.063 42 T CB 1.451 70.249 68.868 -0.117 0.000 1.440 42 T HN 0.808 nan 8.240 nan 0.000 0.505 43 A N 0.461 123.126 122.820 -0.259 0.000 2.310 43 A HA 0.733 5.276 4.320 0.372 0.000 0.299 43 A C 1.446 178.727 177.584 -0.506 0.000 1.147 43 A CA 0.214 52.022 52.037 -0.381 0.000 0.818 43 A CB 0.384 19.117 19.000 -0.446 0.000 1.096 43 A HN 1.153 nan 8.150 nan 0.000 0.495 44 A N 1.246 123.672 122.820 -0.656 0.000 1.908 44 A HA -0.185 4.359 4.320 0.372 0.000 0.218 44 A C 1.840 178.983 177.584 -0.734 0.000 1.181 44 A CA 1.900 53.441 52.037 -0.825 0.000 0.627 44 A CB -1.101 17.034 19.000 -1.442 0.000 0.818 44 A HN 1.119 nan 8.150 nan 0.000 0.445 45 H N -1.612 117.017 119.070 -0.736 0.000 2.489 45 H HA -0.104 4.686 4.556 0.389 0.000 0.293 45 H C 1.825 177.114 175.328 -0.065 0.000 1.066 45 H CA 1.451 57.404 56.048 -0.159 0.000 1.305 45 H CB -0.766 29.039 29.762 0.072 0.000 1.386 45 H HN 0.421 nan 8.280 nan 0.000 0.551 46 c N 1.521 119.796 118.600 -0.541 0.000 2.432 46 c HA -0.012 4.782 4.570 0.372 0.000 0.282 46 c C 2.375 176.321 174.090 -0.239 0.000 1.388 46 c CA 0.855 56.968 56.329 -0.360 0.000 1.777 46 c CB -0.664 41.590 42.510 -0.427 0.000 1.882 46 c HN 0.688 nan 8.230 nan 0.000 0.520 47 V N -3.255 116.508 119.914 -0.252 0.000 3.085 47 V HA 0.286 4.629 4.120 0.372 0.000 0.345 47 V C 0.848 176.993 176.094 0.084 0.000 1.397 47 V CA 0.392 62.566 62.300 -0.211 0.000 1.165 47 V CB -0.541 31.052 31.823 -0.383 0.000 1.153 47 V HN 0.185 nan 8.190 nan 0.000 0.495 48 D N 1.402 121.889 120.400 0.145 0.000 2.178 48 D HA -0.025 4.838 4.640 0.372 0.000 0.202 48 D C 1.184 177.602 176.300 0.197 0.000 0.974 48 D CA 0.894 55.025 54.000 0.219 0.000 0.841 48 D CB 0.157 41.126 40.800 0.282 0.000 0.953 48 D HN 0.399 nan 8.370 nan 0.000 0.478 49 R N 1.409 122.036 120.500 0.211 0.000 2.543 49 R HA 0.049 4.612 4.340 0.372 0.000 0.277 49 R C 0.445 176.840 176.300 0.159 0.000 1.074 49 R CA 0.083 56.271 56.100 0.146 0.000 1.076 49 R CB 0.463 30.803 30.300 0.067 0.000 0.993 49 R HN -0.131 nan 8.270 nan 0.000 0.459 50 E N 4.073 124.305 120.200 0.055 0.000 2.515 50 E HA 0.034 4.607 4.350 0.372 0.000 0.315 50 E C -0.181 176.366 176.600 -0.089 0.000 1.523 50 E CA 0.168 56.585 56.400 0.029 0.000 1.704 50 E CB -0.449 29.261 29.700 0.017 0.000 1.395 50 E HN 0.368 nan 8.360 nan 0.000 0.490 51 L N -0.380 120.692 121.223 -0.252 0.000 2.376 51 L HA 0.394 4.957 4.340 0.372 0.000 0.267 51 L C 0.708 177.226 176.870 -0.585 0.000 1.035 51 L CA -0.837 53.693 54.840 -0.517 0.000 0.800 51 L CB 0.920 42.492 42.059 -0.811 0.000 1.290 51 L HN -0.156 nan 8.230 nan 0.000 0.462 52 T N 1.185 115.481 114.554 -0.430 0.000 2.762 52 T HA 0.473 5.046 4.350 0.372 0.000 0.303 52 T C -0.559 174.092 174.700 -0.082 0.000 0.977 52 T CA -0.150 61.846 62.100 -0.174 0.000 0.961 52 T CB -0.268 68.544 68.868 -0.093 0.000 0.944 52 T HN 0.082 nan 8.240 nan 0.000 0.481 53 F N 3.026 123.129 119.950 0.255 0.000 2.399 53 F HA 0.688 5.438 4.527 0.373 0.000 0.328 53 F C 0.898 176.841 175.800 0.238 0.000 1.084 53 F CA -1.188 56.980 58.000 0.280 0.000 1.053 53 F CB 1.261 40.353 39.000 0.153 0.000 1.209 53 F HN 0.417 nan 8.300 nan 0.000 0.502 54 R N 0.018 120.725 120.500 0.346 0.000 2.774 54 R HA 0.885 5.448 4.340 0.372 0.000 0.272 54 R C -2.462 173.837 176.300 -0.003 0.000 1.000 54 R CA -0.925 55.183 56.100 0.013 0.000 0.906 54 R CB 1.723 31.722 30.300 -0.502 0.000 1.227 54 R HN 0.440 nan 8.270 nan 0.000 0.468 55 V N 1.957 121.841 119.914 -0.051 0.000 2.555 55 V HA 0.499 4.843 4.120 0.372 0.000 0.302 55 V C -0.731 175.305 176.094 -0.096 0.000 1.038 55 V CA -0.755 61.520 62.300 -0.043 0.000 0.887 55 V CB 2.052 33.861 31.823 -0.022 0.000 0.991 55 V HN 0.590 nan 8.190 nan 0.000 0.434 56 V N 5.298 125.147 119.914 -0.107 0.000 2.444 56 V HA 0.550 4.893 4.120 0.372 0.000 0.294 56 V C -0.136 175.880 176.094 -0.130 0.000 1.022 56 V CA -0.617 61.551 62.300 -0.221 0.000 0.850 56 V CB 1.702 33.361 31.823 -0.274 0.000 0.992 56 V HN 0.733 nan 8.190 nan 0.000 0.426 57 V N 1.522 121.350 119.914 -0.143 0.000 2.975 57 V HA 0.996 5.339 4.120 0.372 0.000 0.318 57 V C 1.034 177.099 176.094 -0.049 0.000 1.077 57 V CA 0.064 62.346 62.300 -0.029 0.000 1.000 57 V CB 1.148 32.967 31.823 -0.007 0.000 1.066 57 V HN 1.533 nan 8.190 nan 0.000 0.452 58 G N 1.064 109.899 108.800 0.058 0.000 2.179 58 G HA2 -0.262 3.921 3.960 0.372 0.000 0.257 58 G HA3 -0.262 3.921 3.960 0.372 0.000 0.257 58 G C -0.024 174.895 174.900 0.031 0.000 1.010 58 G CA 0.720 45.858 45.100 0.063 0.000 0.736 58 G HN 1.405 nan 8.290 nan 0.000 0.513 59 E N -0.896 119.369 120.200 0.109 0.000 2.249 59 E HA 0.654 5.228 4.350 0.372 0.000 0.280 59 E C 0.746 177.621 176.600 0.459 0.000 1.016 59 E CA -0.595 55.889 56.400 0.138 0.000 0.830 59 E CB 0.799 30.483 29.700 -0.028 0.000 1.081 59 E HN 0.440 nan 8.360 nan 0.000 0.395 60 H N 2.707 121.952 119.070 0.292 0.000 2.312 60 H HA 0.328 5.107 4.556 0.371 0.000 0.215 60 H C -0.667 174.930 175.328 0.448 0.000 0.870 60 H CA -0.051 56.228 56.048 0.384 0.000 0.982 60 H CB 0.485 30.349 29.762 0.169 0.000 1.330 60 H HN 0.379 nan 8.280 nan 0.000 0.399 61 N N 1.342 120.114 118.700 0.119 0.000 2.479 61 N HA 0.136 5.099 4.740 0.372 0.000 0.261 61 N C 0.420 175.905 175.510 -0.043 0.000 0.979 61 N CA -0.166 52.894 53.050 0.018 0.000 0.930 61 N CB 1.234 39.742 38.487 0.035 0.000 1.172 61 N HN 0.391 nan 8.380 nan 0.000 0.499 62 L N 2.730 123.860 121.223 -0.154 0.000 2.362 62 L HA -0.032 4.531 4.340 0.372 0.000 0.219 62 L C 0.646 177.457 176.870 -0.100 0.000 1.134 62 L CA 0.912 55.605 54.840 -0.245 0.000 0.807 62 L CB -0.067 41.763 42.059 -0.383 0.000 0.927 62 L HN 0.466 nan 8.230 nan 0.000 0.447 63 N N -2.091 116.580 118.700 -0.047 0.000 2.205 63 N HA 0.059 5.022 4.740 0.372 0.000 0.201 63 N C 0.012 175.523 175.510 0.001 0.000 1.128 63 N CA 0.089 53.129 53.050 -0.017 0.000 0.867 63 N CB 0.549 39.032 38.487 -0.007 0.000 0.996 63 N HN 0.129 nan 8.380 nan 0.000 0.503 64 Q N -0.028 119.778 119.800 0.009 0.000 2.484 64 Q HA 0.271 4.834 4.340 0.372 0.000 0.285 64 Q C -1.129 174.889 176.000 0.030 0.000 1.097 64 Q CA -0.723 55.093 55.803 0.022 0.000 0.802 64 Q CB 1.464 30.220 28.738 0.031 0.000 1.444 64 Q HN 0.010 nan 8.270 nan 0.000 0.429 65 N N 1.338 120.055 118.700 0.028 0.000 2.402 65 N HA 0.025 4.988 4.740 0.372 0.000 0.252 65 N C -0.155 175.365 175.510 0.017 0.000 1.118 65 N CA 0.383 53.451 53.050 0.029 0.000 0.945 65 N CB 0.486 38.986 38.487 0.023 0.000 1.147 65 N HN 0.324 nan 8.380 nan 0.000 0.495 66 D N 2.863 123.268 120.400 0.009 0.000 2.323 66 D HA 0.069 4.932 4.640 0.372 0.000 0.209 66 D C 1.008 177.256 176.300 -0.087 0.000 0.973 66 D CA 0.901 54.888 54.000 -0.022 0.000 0.874 66 D CB 0.032 40.824 40.800 -0.012 0.000 0.930 66 D HN 0.813 nan 8.370 nan 0.000 0.521 67 G N 1.145 109.907 108.800 -0.064 0.000 2.148 67 G HA2 -0.300 3.883 3.960 0.372 0.000 0.254 67 G HA3 -0.300 3.883 3.960 0.372 0.000 0.254 67 G C 0.976 175.799 174.900 -0.129 0.000 0.981 67 G CA 1.196 46.253 45.100 -0.073 0.000 0.670 67 G HN 0.438 nan 8.290 nan 0.000 0.528 68 T N -2.878 111.566 114.554 -0.183 0.000 3.087 68 T HA 0.454 5.027 4.350 0.372 0.000 0.283 68 T C 0.374 174.975 174.700 -0.164 0.000 0.956 68 T CA 0.517 62.474 62.100 -0.239 0.000 0.894 68 T CB 0.831 69.348 68.868 -0.584 0.000 1.160 68 T HN 0.344 nan 8.240 nan 0.000 0.532 69 E N 1.966 122.062 120.200 -0.173 0.000 2.383 69 E HA 0.474 5.048 4.350 0.372 0.000 0.264 69 E C -0.286 176.104 176.600 -0.350 0.000 1.050 69 E CA 0.031 56.242 56.400 -0.313 0.000 0.896 69 E CB 0.499 29.908 29.700 -0.484 0.000 0.982 69 E HN 0.426 nan 8.360 nan 0.000 0.424 70 Q N 1.625 121.149 119.800 -0.460 0.000 2.274 70 Q HA 0.321 4.884 4.340 0.372 0.000 0.268 70 Q C -1.416 174.314 176.000 -0.449 0.000 1.015 70 Q CA -0.590 55.035 55.803 -0.296 0.000 0.775 70 Q CB 1.416 30.075 28.738 -0.132 0.000 1.256 70 Q HN 0.510 nan 8.270 nan 0.000 0.442 71 Y N 0.821 121.057 120.300 -0.106 0.000 2.331 71 Y HA 0.597 5.370 4.550 0.371 0.000 0.338 71 Y C -0.140 175.672 175.900 -0.148 0.000 0.992 71 Y CA -0.891 57.107 58.100 -0.170 0.000 1.121 71 Y CB 1.662 39.981 38.460 -0.235 0.000 1.184 71 Y HN 0.339 nan 8.280 nan 0.000 0.469 72 V N 2.799 122.692 119.914 -0.035 0.000 2.808 72 V HA 0.835 5.178 4.120 0.372 0.000 0.308 72 V C -0.076 175.985 176.094 -0.055 0.000 1.099 72 V CA -0.566 61.709 62.300 -0.041 0.000 0.920 72 V CB 1.868 33.664 31.823 -0.044 0.000 1.014 72 V HN 0.896 nan 8.190 nan 0.000 0.425 73 G N 3.839 112.621 108.800 -0.031 0.000 2.539 73 G HA2 0.486 4.670 3.960 0.372 0.000 0.258 73 G HA3 0.486 4.670 3.960 0.372 0.000 0.258 73 G C -0.558 174.347 174.900 0.008 0.000 1.202 73 G CA -0.391 44.715 45.100 0.009 0.000 0.851 73 G HN 0.919 nan 8.290 nan 0.000 0.556 74 V N 1.307 121.256 119.914 0.059 0.000 2.385 74 V HA 0.122 4.465 4.120 0.372 0.000 0.269 74 V C 1.235 177.341 176.094 0.019 0.000 1.043 74 V CA -0.029 62.290 62.300 0.032 0.000 0.906 74 V CB 1.096 32.982 31.823 0.105 0.000 0.995 74 V HN 0.997 nan 8.190 nan 0.000 0.467 75 Q N 4.354 124.122 119.800 -0.054 0.000 2.269 75 Q HA 0.113 4.676 4.340 0.372 0.000 0.201 75 Q C 0.741 176.713 176.000 -0.047 0.000 0.946 75 Q CA 0.948 56.719 55.803 -0.055 0.000 0.877 75 Q CB 0.452 29.128 28.738 -0.103 0.000 0.963 75 Q HN 0.686 nan 8.270 nan 0.000 0.472 76 K N 0.127 120.481 120.400 -0.076 0.000 2.557 76 K HA 0.380 4.923 4.320 0.372 0.000 0.261 76 K C -1.827 174.770 176.600 -0.004 0.000 0.932 76 K CA -0.507 55.761 56.287 -0.032 0.000 0.829 76 K CB 1.455 33.924 32.500 -0.052 0.000 1.358 76 K HN 0.064 nan 8.250 nan 0.000 0.430 77 I N 3.628 124.232 120.570 0.058 0.000 2.406 77 I HA 0.327 4.721 4.170 0.372 0.000 0.290 77 I C -0.762 175.432 176.117 0.129 0.000 0.999 77 I CA -1.195 60.154 61.300 0.082 0.000 1.124 77 I CB 2.048 40.089 38.000 0.069 0.000 1.289 77 I HN 0.207 nan 8.210 nan 0.000 0.441 78 V N 7.254 127.278 119.914 0.182 0.000 2.325 78 V HA 0.286 4.629 4.120 0.372 0.000 0.280 78 V C 0.117 176.393 176.094 0.304 0.000 1.016 78 V CA -0.634 61.796 62.300 0.217 0.000 0.818 78 V CB 1.519 33.457 31.823 0.191 0.000 1.019 78 V HN 0.408 nan 8.190 nan 0.000 0.434 79 V N 3.320 123.386 119.914 0.253 0.000 2.686 79 V HA 0.256 4.599 4.120 0.372 0.000 0.295 79 V C 0.421 176.700 176.094 0.308 0.000 1.057 79 V CA -0.650 61.786 62.300 0.228 0.000 1.012 79 V CB 1.212 33.129 31.823 0.157 0.000 1.006 79 V HN 0.924 nan 8.190 nan 0.000 0.477 80 H N 7.328 126.420 119.070 0.037 0.000 3.034 80 H HA 0.058 4.836 4.556 0.370 0.000 0.324 80 H C -1.357 174.009 175.328 0.063 0.000 1.015 80 H CA -0.705 55.226 56.048 -0.196 0.000 1.429 80 H CB 1.067 30.482 29.762 -0.578 0.000 1.429 80 H HN 0.401 nan 8.280 nan 0.000 0.585 81 P HA -0.198 nan 4.420 nan 0.000 0.225 81 P C 0.457 177.889 177.300 0.220 0.000 1.148 81 P CA 1.559 64.662 63.100 0.005 0.000 0.779 81 P CB 0.160 31.789 31.700 -0.118 0.000 0.780 82 Y N -2.319 118.021 120.300 0.066 0.000 2.457 82 Y HA 0.081 4.853 4.550 0.371 0.000 0.263 82 Y C 1.377 177.301 175.900 0.039 0.000 1.164 82 Y CA -1.133 56.877 58.100 -0.149 0.000 1.274 82 Y CB 0.158 38.103 38.460 -0.859 0.000 1.097 82 Y HN -0.002 nan 8.280 nan 0.000 0.523 83 W N 2.915 124.332 121.300 0.195 0.000 2.210 83 W HA 0.021 4.916 4.660 0.391 0.000 0.330 83 W C -0.857 175.730 176.519 0.114 0.000 1.334 83 W CA 0.322 57.771 57.345 0.174 0.000 1.227 83 W CB 0.724 30.266 29.460 0.137 0.000 1.178 83 W HN 0.059 nan 8.180 nan 0.000 0.560 84 N N 3.887 121.968 118.700 -1.032 0.000 2.549 84 N HA 0.029 4.992 4.740 0.372 0.000 0.281 84 N C 0.544 175.194 175.510 -1.432 0.000 1.084 84 N CA -0.147 52.354 53.050 -0.915 0.000 0.862 84 N CB 1.436 39.654 38.487 -0.448 0.000 1.333 84 N HN 0.474 nan 8.380 nan 0.000 0.523 85 T N 1.089 114.972 114.554 -1.119 0.000 2.822 85 T HA -0.115 4.458 4.350 0.372 0.000 0.270 85 T C 0.272 174.776 174.700 -0.326 0.000 1.064 85 T CA 1.544 63.331 62.100 -0.523 0.000 1.131 85 T CB -0.025 68.852 68.868 0.016 0.000 0.858 85 T HN 0.446 nan 8.240 nan 0.000 0.483 86 D N 0.766 120.978 120.400 -0.313 0.000 2.325 86 D HA 0.161 5.024 4.640 0.372 0.000 0.225 86 D C 0.154 176.317 176.300 -0.228 0.000 1.096 86 D CA 0.247 54.125 54.000 -0.203 0.000 0.844 86 D CB 0.209 40.922 40.800 -0.145 0.000 0.925 86 D HN 0.369 nan 8.370 nan 0.000 0.513 87 D N 0.241 120.440 120.400 -0.335 0.000 2.968 87 D HA -0.018 4.845 4.640 0.372 0.000 0.301 87 D C 0.944 177.061 176.300 -0.305 0.000 1.226 87 D CA -0.300 53.533 54.000 -0.278 0.000 0.746 87 D CB 0.309 40.971 40.800 -0.232 0.000 1.278 87 D HN -0.191 nan 8.370 nan 0.000 0.544 88 V N 1.461 121.218 119.914 -0.262 0.000 2.720 88 V HA -0.095 4.249 4.120 0.372 0.000 0.256 88 V C 2.035 178.026 176.094 -0.173 0.000 1.082 88 V CA 2.399 64.642 62.300 -0.096 0.000 1.101 88 V CB -0.251 31.520 31.823 -0.088 0.000 0.693 88 V HN 0.466 nan 8.190 nan 0.000 0.479 89 A N -0.339 122.307 122.820 -0.290 0.000 2.121 89 A HA 0.101 4.644 4.320 0.372 0.000 0.218 89 A C 2.311 179.837 177.584 -0.096 0.000 1.154 89 A CA 1.556 53.450 52.037 -0.239 0.000 0.679 89 A CB -0.629 18.250 19.000 -0.201 0.000 0.795 89 A HN 0.826 nan 8.150 nan 0.000 0.458 90 A N -1.402 121.367 122.820 -0.085 0.000 2.119 90 A HA 0.433 4.976 4.320 0.372 0.000 0.217 90 A C 1.634 179.134 177.584 -0.140 0.000 1.153 90 A CA 1.539 53.539 52.037 -0.061 0.000 0.692 90 A CB -0.862 18.132 19.000 -0.011 0.000 0.799 90 A HN 2.041 nan 8.150 nan 0.000 0.458 91 G N -2.415 106.351 108.800 -0.056 0.000 2.512 91 G HA2 -0.033 4.150 3.960 0.372 0.000 0.210 91 G HA3 -0.033 4.150 3.960 0.372 0.000 0.210 91 G C 0.145 175.065 174.900 0.034 0.000 1.295 91 G CA -0.030 44.992 45.100 -0.130 0.000 0.934 91 G HN 1.091 nan 8.290 nan 0.000 0.554 92 Y N -1.399 118.967 120.300 0.110 0.000 4.409 92 Y HA -0.152 4.619 4.550 0.370 0.000 0.228 92 Y C 0.888 176.746 175.900 -0.069 0.000 1.108 92 Y CA 0.891 58.947 58.100 -0.073 0.000 1.955 92 Y CB -1.932 36.561 38.460 0.055 0.000 1.615 92 Y HN 0.753 nan 8.280 nan 0.000 0.665 93 D N 1.619 122.002 120.400 -0.028 0.000 2.551 93 D HA 0.468 5.332 4.640 0.372 0.000 0.223 93 D C 0.004 176.042 176.300 -0.437 0.000 1.144 93 D CA 0.416 54.196 54.000 -0.368 0.000 1.025 93 D CB -0.408 40.312 40.800 -0.133 0.000 1.085 93 D HN 0.474 nan 8.370 nan 0.000 0.506 94 I N 0.670 120.946 120.570 -0.490 0.000 2.841 94 I HA 0.649 5.042 4.170 0.372 0.000 0.298 94 I C -1.935 174.039 176.117 -0.239 0.000 1.304 94 I CA -0.567 60.495 61.300 -0.397 0.000 1.019 94 I CB 1.765 39.421 38.000 -0.574 0.000 1.282 94 I HN 0.222 nan 8.210 nan 0.000 0.432 95 A N 6.932 129.731 122.820 -0.034 0.000 2.594 95 A HA 0.791 5.334 4.320 0.372 0.000 0.295 95 A C -2.177 175.539 177.584 0.220 0.000 1.071 95 A CA -0.556 51.577 52.037 0.159 0.000 0.685 95 A CB 1.767 20.753 19.000 -0.023 0.000 1.285 95 A HN 0.606 nan 8.150 nan 0.000 0.405 96 L N 1.393 122.789 121.223 0.289 0.000 2.346 96 L HA 0.595 5.158 4.340 0.372 0.000 0.276 96 L C -1.084 175.972 176.870 0.310 0.000 1.006 96 L CA -0.582 54.428 54.840 0.283 0.000 0.817 96 L CB 1.683 43.857 42.059 0.191 0.000 1.272 96 L HN 0.619 nan 8.230 nan 0.000 0.421 97 L N 3.532 124.908 121.223 0.254 0.000 2.325 97 L HA 0.558 5.121 4.340 0.372 0.000 0.281 97 L C -0.136 176.640 176.870 -0.157 0.000 1.004 97 L CA -0.514 54.359 54.840 0.056 0.000 0.823 97 L CB 1.814 43.868 42.059 -0.008 0.000 1.236 97 L HN 0.560 nan 8.230 nan 0.000 0.415 98 R N 3.714 123.898 120.500 -0.526 0.000 2.254 98 R HA 0.555 5.119 4.340 0.372 0.000 0.318 98 R C -0.784 175.213 176.300 -0.504 0.000 1.031 98 R CA -0.554 54.900 56.100 -1.076 0.000 0.905 98 R CB 0.776 30.273 30.300 -1.339 0.000 1.050 98 R HN 0.606 nan 8.270 nan 0.000 0.456 99 L N 3.807 124.780 121.223 -0.415 0.000 2.417 99 L HA 0.238 4.801 4.340 0.372 0.000 0.268 99 L C 1.530 178.288 176.870 -0.186 0.000 1.158 99 L CA -0.312 54.399 54.840 -0.216 0.000 0.819 99 L CB 1.170 43.141 42.059 -0.147 0.000 1.112 99 L HN 0.838 nan 8.230 nan 0.000 0.458 100 A N 2.103 124.857 122.820 -0.110 0.000 2.125 100 A HA -0.061 4.482 4.320 0.372 0.000 0.219 100 A C 0.637 178.177 177.584 -0.072 0.000 1.156 100 A CA 1.253 53.242 52.037 -0.080 0.000 0.671 100 A CB -0.154 18.823 19.000 -0.038 0.000 0.794 100 A HN 0.829 nan 8.150 nan 0.000 0.459 101 Q N -2.154 117.601 119.800 -0.074 0.000 2.522 101 Q HA 0.473 5.036 4.340 0.372 0.000 0.285 101 Q C -1.009 174.958 176.000 -0.055 0.000 0.982 101 Q CA -0.430 55.341 55.803 -0.054 0.000 0.805 101 Q CB 1.733 30.452 28.738 -0.032 0.000 1.457 101 Q HN 0.114 nan 8.270 nan 0.000 0.394 102 S N 0.700 116.378 115.700 -0.036 0.000 2.523 102 S HA 0.443 5.137 4.470 0.372 0.000 0.275 102 S C 0.022 174.615 174.600 -0.011 0.000 1.281 102 S CA -0.767 57.420 58.200 -0.021 0.000 1.050 102 S CB 0.418 63.616 63.200 -0.004 0.000 0.937 102 S HN 0.444 nan 8.310 nan 0.000 0.492 103 V N 1.919 121.830 119.914 -0.006 0.000 2.953 103 V HA 0.546 4.889 4.120 0.372 0.000 0.304 103 V C 0.312 176.411 176.094 0.009 0.000 1.073 103 V CA -0.620 61.678 62.300 -0.002 0.000 1.064 103 V CB 0.742 32.563 31.823 -0.003 0.000 1.047 103 V HN 0.700 nan 8.190 nan 0.000 0.478 104 T N 5.042 119.602 114.554 0.010 0.000 2.806 104 T HA 0.551 5.124 4.350 0.372 0.000 0.290 104 T C -0.046 174.668 174.700 0.025 0.000 0.966 104 T CA -0.243 61.867 62.100 0.016 0.000 1.060 104 T CB 0.633 69.510 68.868 0.016 0.000 0.927 104 T HN 0.592 nan 8.240 nan 0.000 0.485 105 L N 4.477 125.715 121.223 0.024 0.000 2.350 105 L HA 0.545 5.109 4.340 0.372 0.000 0.275 105 L C 0.442 177.324 176.870 0.019 0.000 1.099 105 L CA -0.660 54.195 54.840 0.025 0.000 0.808 105 L CB 0.518 42.589 42.059 0.020 0.000 1.149 105 L HN 0.813 nan 8.230 nan 0.000 0.442 106 N N -1.306 117.403 118.700 0.015 0.000 3.449 106 N HA 0.099 5.062 4.740 0.372 0.000 0.312 106 N C 0.208 175.665 175.510 -0.089 0.000 1.557 106 N CA -0.238 52.805 53.050 -0.012 0.000 0.864 106 N CB 0.382 38.897 38.487 0.047 0.000 1.799 106 N HN 0.328 nan 8.380 nan 0.000 0.554 107 S N -1.978 113.581 115.700 -0.234 0.000 2.469 107 S HA -0.103 4.590 4.470 0.372 0.000 0.238 107 S C 0.433 174.724 174.600 -0.516 0.000 0.998 107 S CA 0.794 58.738 58.200 -0.427 0.000 0.957 107 S CB -0.800 62.040 63.200 -0.600 0.000 0.764 107 S HN 0.559 nan 8.310 nan 0.000 0.514 108 Y N 0.551 120.836 120.300 -0.024 0.000 2.444 108 Y HA 0.521 5.291 4.550 0.367 0.000 0.249 108 Y C 0.262 176.170 175.900 0.014 0.000 1.134 108 Y CA -0.598 57.496 58.100 -0.011 0.000 1.261 108 Y CB 0.653 39.107 38.460 -0.010 0.000 1.143 108 Y HN 0.106 nan 8.280 nan 0.000 0.523 109 V N 2.042 122.023 119.914 0.112 0.000 2.462 109 V HA 0.422 4.765 4.120 0.372 0.000 0.288 109 V C -0.726 175.399 176.094 0.052 0.000 1.020 109 V CA -0.739 61.614 62.300 0.088 0.000 0.857 109 V CB 1.341 33.211 31.823 0.078 0.000 1.013 109 V HN -0.003 nan 8.190 nan 0.000 0.431 110 Q N 3.198 123.034 119.800 0.060 0.000 2.456 110 Q HA 0.619 5.183 4.340 0.372 0.000 0.284 110 Q C -1.009 175.036 176.000 0.074 0.000 1.061 110 Q CA -0.788 55.045 55.803 0.050 0.000 0.799 110 Q CB 3.314 32.069 28.738 0.030 0.000 1.445 110 Q HN 0.586 nan 8.270 nan 0.000 0.411 111 L N 0.709 121.973 121.223 0.068 0.000 2.397 111 L HA 0.442 5.005 4.340 0.372 0.000 0.271 111 L C 0.980 177.906 176.870 0.094 0.000 1.148 111 L CA -0.470 54.417 54.840 0.079 0.000 0.825 111 L CB 0.470 42.568 42.059 0.065 0.000 1.117 111 L HN 0.647 nan 8.230 nan 0.000 0.456 112 G N 2.188 111.053 108.800 0.109 0.000 2.390 112 G HA2 0.415 4.598 3.960 0.372 0.000 0.270 112 G HA3 0.415 4.598 3.960 0.372 0.000 0.270 112 G C -0.330 174.632 174.900 0.103 0.000 1.211 112 G CA -0.411 44.768 45.100 0.132 0.000 0.842 112 G HN 0.332 nan 8.290 nan 0.000 0.519 113 V N 3.424 123.409 119.914 0.119 0.000 2.461 113 V HA 0.255 4.598 4.120 0.372 0.000 0.275 113 V C 0.563 176.695 176.094 0.063 0.000 1.047 113 V CA -0.278 62.074 62.300 0.087 0.000 0.955 113 V CB 0.853 32.737 31.823 0.101 0.000 0.988 113 V HN 0.476 nan 8.190 nan 0.000 0.471 114 L N 6.508 127.743 121.223 0.020 0.000 2.360 114 L HA 0.538 5.101 4.340 0.372 0.000 0.271 114 L C -2.160 174.664 176.870 -0.076 0.000 1.057 114 L CA -1.829 52.992 54.840 -0.030 0.000 0.803 114 L CB 1.382 43.429 42.059 -0.019 0.000 1.207 114 L HN 0.439 nan 8.230 nan 0.000 0.445 115 P HA 0.160 nan 4.420 nan 0.000 0.274 115 P C -0.835 176.401 177.300 -0.107 0.000 1.246 115 P CA -0.704 62.260 63.100 -0.228 0.000 0.795 115 P CB 0.504 31.852 31.700 -0.587 0.000 1.006 116 R N 1.208 121.672 120.500 -0.059 0.000 2.643 116 R HA 0.401 4.965 4.340 0.372 0.000 0.270 116 R C -0.208 176.073 176.300 -0.030 0.000 1.061 116 R CA -0.421 55.662 56.100 -0.029 0.000 1.107 116 R CB 0.049 30.343 30.300 -0.009 0.000 0.999 116 R HN 0.572 nan 8.270 nan 0.000 0.460 117 A N 2.406 125.215 122.820 -0.019 0.000 2.565 117 A HA 0.307 4.850 4.320 0.372 0.000 0.237 117 A C 1.308 178.882 177.584 -0.017 0.000 1.053 117 A CA 0.767 52.795 52.037 -0.016 0.000 0.755 117 A CB -0.406 18.587 19.000 -0.010 0.000 0.980 117 A HN 1.210 nan 8.150 nan 0.000 0.506 118 G N 1.885 110.672 108.800 -0.021 0.000 2.205 118 G HA2 -0.231 3.952 3.960 0.372 0.000 0.261 118 G HA3 -0.231 3.952 3.960 0.372 0.000 0.261 118 G C 0.495 175.393 174.900 -0.005 0.000 0.980 118 G CA 0.569 45.658 45.100 -0.019 0.000 0.632 118 G HN 1.288 nan 8.290 nan 0.000 0.533 119 T N 2.371 116.927 114.554 0.005 0.000 2.867 119 T HA 0.469 5.043 4.350 0.372 0.000 0.297 119 T C 0.393 175.132 174.700 0.065 0.000 0.989 119 T CA 0.421 62.544 62.100 0.039 0.000 1.159 119 T CB 1.004 69.908 68.868 0.059 0.000 0.928 119 T HN 0.256 nan 8.240 nan 0.000 0.538 120 I N 4.273 124.877 120.570 0.057 0.000 2.436 120 I HA 0.345 4.738 4.170 0.372 0.000 0.289 120 I C 0.164 176.306 176.117 0.042 0.000 1.010 120 I CA -0.804 60.525 61.300 0.049 0.000 1.098 120 I CB 1.553 39.565 38.000 0.020 0.000 1.266 120 I HN 0.489 nan 8.210 nan 0.000 0.434 121 L N 4.626 125.864 121.223 0.026 0.000 2.371 121 L HA 0.483 5.046 4.340 0.372 0.000 0.272 121 L C 0.952 177.808 176.870 -0.024 0.000 1.124 121 L CA -0.481 54.342 54.840 -0.028 0.000 0.816 121 L CB 1.066 43.058 42.059 -0.112 0.000 1.129 121 L HN 0.691 nan 8.230 nan 0.000 0.448 122 A N 3.307 126.110 122.820 -0.028 0.000 2.425 122 A HA 0.056 4.599 4.320 0.372 0.000 0.242 122 A C 0.341 177.906 177.584 -0.031 0.000 1.077 122 A CA -0.305 51.720 52.037 -0.021 0.000 0.781 122 A CB 0.044 19.033 19.000 -0.018 0.000 1.020 122 A HN 0.904 nan 8.150 nan 0.000 0.494 123 N N 0.716 119.401 118.700 -0.026 0.000 2.353 123 N HA -0.132 4.831 4.740 0.372 0.000 0.248 123 N C 0.298 175.784 175.510 -0.039 0.000 1.240 123 N CA 1.095 54.124 53.050 -0.034 0.000 0.862 123 N CB 0.020 38.487 38.487 -0.034 0.000 1.086 123 N HN 0.794 nan 8.380 nan 0.000 0.453 124 N N 0.836 119.506 118.700 -0.051 0.000 2.776 124 N HA -0.185 4.778 4.740 0.372 0.000 0.249 124 N C -1.386 174.083 175.510 -0.069 0.000 1.111 124 N CA 0.779 53.794 53.050 -0.059 0.000 0.711 124 N CB -1.218 37.250 38.487 -0.031 0.000 1.065 124 N HN 0.393 nan 8.380 nan 0.000 0.556 125 S N 1.132 116.780 115.700 -0.087 0.000 2.565 125 S HA 0.307 5.000 4.470 0.372 0.000 0.276 125 S C -2.251 172.282 174.600 -0.112 0.000 1.326 125 S CA -0.689 57.459 58.200 -0.088 0.000 1.045 125 S CB 1.070 64.200 63.200 -0.116 0.000 0.918 125 S HN 0.213 nan 8.310 nan 0.000 0.505 126 P HA 0.270 nan 4.420 nan 0.000 0.271 126 P C -0.938 176.380 177.300 0.030 0.000 1.233 126 P CA -0.132 62.998 63.100 0.051 0.000 0.764 126 P CB -0.044 31.787 31.700 0.218 0.000 0.825 127 c N 3.688 122.222 118.600 -0.109 0.000 3.241 127 c HA 0.570 5.363 4.570 0.372 0.000 0.312 127 c C -0.998 172.998 174.090 -0.156 0.000 1.350 127 c CA -0.460 55.847 56.329 -0.036 0.000 1.415 127 c CB 1.514 43.917 42.510 -0.178 0.000 1.770 127 c HN 0.503 nan 8.230 nan 0.000 0.466 128 Y N 0.824 121.148 120.300 0.039 0.000 2.406 128 Y HA 0.673 5.444 4.550 0.368 0.000 0.340 128 Y C -0.049 175.734 175.900 -0.195 0.000 0.975 128 Y CA -0.536 57.532 58.100 -0.052 0.000 1.056 128 Y CB 1.404 39.775 38.460 -0.148 0.000 1.210 128 Y HN 0.672 nan 8.280 nan 0.000 0.448 129 I N 3.593 124.171 120.570 0.012 0.000 2.498 129 I HA 0.627 5.020 4.170 0.372 0.000 0.301 129 I C -0.577 175.477 176.117 -0.104 0.000 0.984 129 I CA -0.214 61.065 61.300 -0.034 0.000 1.204 129 I CB 1.185 39.251 38.000 0.111 0.000 1.362 129 I HN 0.784 nan 8.210 nan 0.000 0.471 130 T N 2.613 117.064 114.554 -0.171 0.000 2.906 130 T HA 0.933 5.506 4.350 0.372 0.000 0.295 130 T C -0.400 174.184 174.700 -0.193 0.000 1.061 130 T CA -0.508 61.433 62.100 -0.266 0.000 1.000 130 T CB 1.875 70.453 68.868 -0.483 0.000 1.103 130 T HN 1.104 nan 8.240 nan 0.000 0.486 131 G N -0.102 108.520 108.800 -0.298 0.000 2.321 131 G HA2 0.343 4.526 3.960 0.372 0.000 0.298 131 G HA3 0.343 4.526 3.960 0.372 0.000 0.298 131 G C -1.135 173.565 174.900 -0.333 0.000 1.385 131 G CA -0.840 44.111 45.100 -0.248 0.000 0.856 131 G HN 0.676 nan 8.290 nan 0.000 0.584 132 W N 1.083 122.341 121.300 -0.070 0.000 3.123 132 W HA 0.369 5.124 4.660 0.157 0.000 0.383 132 W C 1.238 177.696 176.519 -0.102 0.000 1.102 132 W CA -0.092 57.138 57.345 -0.191 0.000 1.865 132 W CB 0.757 29.900 29.460 -0.528 0.000 1.111 132 W HN 0.847 nan 8.180 nan 0.000 0.621 133 G N 1.154 110.066 108.800 0.187 0.000 2.716 133 G HA2 0.215 4.398 3.960 0.372 0.000 0.251 133 G HA3 0.215 4.398 3.960 0.372 0.000 0.251 133 G C 0.203 175.180 174.900 0.128 0.000 1.224 133 G CA -0.628 44.583 45.100 0.186 0.000 0.891 133 G HN -0.030 nan 8.290 nan 0.000 0.561 134 L N -0.154 121.143 121.223 0.123 0.000 2.593 134 L HA -0.001 4.562 4.340 0.372 0.000 0.287 134 L C 2.004 178.919 176.870 0.074 0.000 1.243 134 L CA 0.557 55.453 54.840 0.095 0.000 0.890 134 L CB 0.250 42.363 42.059 0.090 0.000 1.134 134 L HN 0.783 nan 8.230 nan 0.000 0.502 135 T N -0.411 114.181 114.554 0.063 0.000 3.107 135 T HA 0.196 4.770 4.350 0.372 0.000 0.249 135 T C 0.683 175.411 174.700 0.047 0.000 1.096 135 T CA -0.022 62.108 62.100 0.051 0.000 1.012 135 T CB 0.151 69.047 68.868 0.045 0.000 0.977 135 T HN 0.614 nan 8.240 nan 0.000 0.527 136 R N 0.022 120.552 120.500 0.049 0.000 2.663 136 R HA 0.370 4.933 4.340 0.372 0.000 0.267 136 R C -1.215 175.113 176.300 0.047 0.000 1.038 136 R CA -0.700 55.426 56.100 0.043 0.000 0.886 136 R CB 1.326 31.648 30.300 0.038 0.000 1.249 136 R HN 0.053 nan 8.270 nan 0.000 0.463 137 T N 2.928 117.507 114.554 0.041 0.000 2.908 137 T HA -0.004 4.569 4.350 0.372 0.000 0.301 137 T C 0.600 175.326 174.700 0.042 0.000 1.019 137 T CA 0.388 62.514 62.100 0.043 0.000 1.152 137 T CB -0.035 68.853 68.868 0.035 0.000 0.966 137 T HN 0.610 nan 8.240 nan 0.000 0.540 138 N N 0.666 119.395 118.700 0.048 0.000 2.714 138 N HA -0.146 4.818 4.740 0.372 0.000 0.250 138 N C 0.588 176.126 175.510 0.047 0.000 1.117 138 N CA 1.115 54.193 53.050 0.046 0.000 0.719 138 N CB -1.235 37.275 38.487 0.037 0.000 1.081 138 N HN 0.829 nan 8.380 nan 0.000 0.557 139 G N -0.247 108.584 108.800 0.052 0.000 2.882 139 G HA2 0.514 4.697 3.960 0.372 0.000 0.164 139 G HA3 0.514 4.697 3.960 0.372 0.000 0.164 139 G C 0.031 174.967 174.900 0.060 0.000 1.429 139 G CA 0.033 45.164 45.100 0.051 0.000 1.059 139 G HN 0.335 nan 8.290 nan 0.000 0.581 140 Q N -1.083 118.754 119.800 0.061 0.000 2.433 140 Q HA 0.624 5.188 4.340 0.372 0.000 0.279 140 Q C -0.843 175.204 176.000 0.078 0.000 1.105 140 Q CA -0.890 54.953 55.803 0.068 0.000 0.815 140 Q CB 1.883 30.654 28.738 0.055 0.000 1.403 140 Q HN 0.358 nan 8.270 nan 0.000 0.435 141 L N 1.361 122.638 121.223 0.091 0.000 2.483 141 L HA 0.335 4.898 4.340 0.372 0.000 0.275 141 L C 0.431 177.353 176.870 0.087 0.000 1.220 141 L CA -0.208 54.694 54.840 0.103 0.000 0.833 141 L CB 0.382 42.505 42.059 0.107 0.000 1.102 141 L HN 0.864 nan 8.230 nan 0.000 0.490 142 A N 1.957 124.840 122.820 0.106 0.000 2.304 142 A HA 0.250 4.793 4.320 0.372 0.000 0.271 142 A C 0.627 178.299 177.584 0.146 0.000 1.091 142 A CA -0.258 51.840 52.037 0.102 0.000 0.812 142 A CB 0.796 19.841 19.000 0.074 0.000 1.056 142 A HN 0.889 nan 8.150 nan 0.000 0.489 143 Q N -0.443 119.421 119.800 0.107 0.000 2.226 143 Q HA 0.028 4.591 4.340 0.372 0.000 0.199 143 Q C 0.491 176.583 176.000 0.153 0.000 0.945 143 Q CA 1.341 57.198 55.803 0.089 0.000 0.861 143 Q CB -0.016 28.744 28.738 0.038 0.000 0.953 143 Q HN 0.930 nan 8.270 nan 0.000 0.490 144 T N -0.856 113.737 114.554 0.066 0.000 2.902 144 T HA 0.416 4.989 4.350 0.372 0.000 0.283 144 T C -0.090 174.504 174.700 -0.177 0.000 1.009 144 T CA -0.861 61.175 62.100 -0.105 0.000 1.051 144 T CB 1.388 70.144 68.868 -0.186 0.000 0.999 144 T HN 0.001 nan 8.240 nan 0.000 0.474 145 L N 2.806 123.783 121.223 -0.411 0.000 2.559 145 L HA 0.188 4.752 4.340 0.372 0.000 0.274 145 L C 0.068 176.724 176.870 -0.356 0.000 1.205 145 L CA 0.809 55.178 54.840 -0.786 0.000 0.907 145 L CB -0.125 41.567 42.059 -0.610 0.000 1.153 145 L HN 0.642 nan 8.230 nan 0.000 0.490 146 Q N 4.642 124.226 119.800 -0.359 0.000 2.248 146 Q HA 0.473 5.037 4.340 0.372 0.000 0.263 146 Q C -1.039 174.883 176.000 -0.130 0.000 1.007 146 Q CA -0.549 55.163 55.803 -0.152 0.000 0.877 146 Q CB 2.023 30.704 28.738 -0.095 0.000 1.315 146 Q HN 0.765 nan 8.270 nan 0.000 0.454 147 Q N -0.829 118.956 119.800 -0.025 0.000 2.389 147 Q HA 0.878 5.442 4.340 0.372 0.000 0.277 147 Q C -1.760 174.332 176.000 0.152 0.000 1.082 147 Q CA -1.121 54.688 55.803 0.010 0.000 0.810 147 Q CB 2.255 31.007 28.738 0.023 0.000 1.374 147 Q HN 0.532 nan 8.270 nan 0.000 0.422 148 A N 1.817 124.777 122.820 0.233 0.000 2.455 148 A HA 0.474 5.017 4.320 0.372 0.000 0.300 148 A C -2.079 175.662 177.584 0.261 0.000 1.040 148 A CA -0.637 51.549 52.037 0.248 0.000 0.697 148 A CB 1.294 20.370 19.000 0.128 0.000 1.265 148 A HN 0.695 nan 8.150 nan 0.000 0.407 149 Y N 3.035 123.340 120.300 0.008 0.000 2.531 149 Y HA 0.510 5.282 4.550 0.370 0.000 0.347 149 Y C -0.695 175.098 175.900 -0.179 0.000 1.024 149 Y CA -0.408 57.473 58.100 -0.365 0.000 1.306 149 Y CB 0.243 38.521 38.460 -0.304 0.000 1.149 149 Y HN 0.472 nan 8.280 nan 0.000 0.527 150 L N 10.331 131.259 121.223 -0.493 0.000 2.401 150 L HA 0.362 4.926 4.340 0.372 0.000 0.263 150 L C -2.423 174.157 176.870 -0.484 0.000 1.004 150 L CA -2.050 52.570 54.840 -0.367 0.000 0.881 150 L CB 1.616 43.603 42.059 -0.121 0.000 1.219 150 L HN 0.502 nan 8.230 nan 0.000 0.441 151 P HA 0.083 nan 4.420 nan 0.000 0.271 151 P C 0.042 177.214 177.300 -0.214 0.000 1.218 151 P CA -0.115 62.729 63.100 -0.427 0.000 0.780 151 P CB 0.918 32.393 31.700 -0.375 0.000 0.901 152 T N -0.776 113.676 114.554 -0.170 0.000 2.856 152 T HA 0.254 4.827 4.350 0.372 0.000 0.306 152 T C 0.146 174.814 174.700 -0.054 0.000 1.062 152 T CA -0.427 61.613 62.100 -0.101 0.000 1.083 152 T CB 0.139 68.945 68.868 -0.103 0.000 0.984 152 T HN 0.184 nan 8.240 nan 0.000 0.542 153 V N 3.554 123.459 119.914 -0.015 0.000 2.380 153 V HA 0.289 4.632 4.120 0.372 0.000 0.286 153 V C -0.050 176.031 176.094 -0.020 0.000 1.015 153 V CA -1.119 61.170 62.300 -0.018 0.000 0.834 153 V CB 0.902 32.745 31.823 0.034 0.000 1.009 153 V HN 1.167 nan 8.190 nan 0.000 0.428 154 D N 2.814 123.194 120.400 -0.034 0.000 2.346 154 D HA -0.114 4.749 4.640 0.372 0.000 0.236 154 D C 1.135 177.450 176.300 0.026 0.000 1.259 154 D CA -0.044 53.960 54.000 0.006 0.000 0.898 154 D CB 0.670 41.473 40.800 0.005 0.000 1.178 154 D HN 0.415 nan 8.370 nan 0.000 0.457 155 Y N 1.094 121.370 120.300 -0.040 0.000 2.069 155 Y HA -0.283 4.489 4.550 0.371 0.000 0.278 155 Y C 2.510 178.385 175.900 -0.041 0.000 1.175 155 Y CA 2.717 60.799 58.100 -0.029 0.000 1.134 155 Y CB -0.922 37.527 38.460 -0.017 0.000 0.965 155 Y HN 0.511 nan 8.280 nan 0.000 0.498 156 A N 0.183 122.895 122.820 -0.179 0.000 1.917 156 A HA -0.212 4.331 4.320 0.372 0.000 0.219 156 A C 2.377 179.790 177.584 -0.284 0.000 1.182 156 A CA 2.322 54.202 52.037 -0.262 0.000 0.633 156 A CB -1.135 17.800 19.000 -0.109 0.000 0.819 156 A HN 0.587 nan 8.150 nan 0.000 0.448 157 I N -1.607 118.800 120.570 -0.272 0.000 2.333 157 I HA -0.188 4.206 4.170 0.372 0.000 0.246 157 I C 2.593 178.353 176.117 -0.595 0.000 1.106 157 I CA 0.844 61.887 61.300 -0.429 0.000 1.411 157 I CB -0.458 37.275 38.000 -0.444 0.000 1.082 157 I HN 0.490 nan 8.210 nan 0.000 0.420 158 c N 1.098 119.483 118.600 -0.357 0.000 2.422 158 c HA -0.105 4.689 4.570 0.372 0.000 0.279 158 c C 3.000 177.118 174.090 0.046 0.000 1.305 158 c CA 1.570 57.837 56.329 -0.104 0.000 1.757 158 c CB -1.063 41.490 42.510 0.071 0.000 1.962 158 c HN 0.626 nan 8.230 nan 0.000 0.499 159 S N 0.391 116.000 115.700 -0.152 0.000 2.605 159 S HA 0.124 4.817 4.470 0.372 0.000 0.217 159 S C 0.584 175.139 174.600 -0.075 0.000 0.958 159 S CA 0.409 58.538 58.200 -0.117 0.000 0.919 159 S CB -0.569 62.368 63.200 -0.438 0.000 0.780 159 S HN 0.760 nan 8.310 nan 0.000 0.507 160 S N 1.840 117.500 115.700 -0.066 0.000 2.600 160 S HA 0.286 4.979 4.470 0.372 0.000 0.265 160 S C 1.429 176.082 174.600 0.089 0.000 1.325 160 S CA -0.055 58.139 58.200 -0.011 0.000 1.002 160 S CB 1.023 64.209 63.200 -0.023 0.000 0.921 160 S HN 0.518 nan 8.310 nan 0.000 0.554 161 S N 1.029 116.767 115.700 0.064 0.000 2.400 161 S HA -0.172 4.521 4.470 0.372 0.000 0.232 161 S C 1.846 176.478 174.600 0.054 0.000 1.025 161 S CA 1.236 59.469 58.200 0.055 0.000 0.993 161 S CB -1.380 61.837 63.200 0.027 0.000 0.808 161 S HN 1.169 nan 8.310 nan 0.000 0.478 162 S N -0.630 115.126 115.700 0.092 0.000 2.561 162 S HA 0.182 4.875 4.470 0.372 0.000 0.225 162 S C 0.896 175.425 174.600 -0.120 0.000 0.977 162 S CA -0.208 57.989 58.200 -0.005 0.000 0.926 162 S CB -0.488 62.709 63.200 -0.005 0.000 0.769 162 S HN 0.607 nan 8.310 nan 0.000 0.533 163 Y N -0.472 119.779 120.300 -0.080 0.000 2.744 163 Y HA 0.433 5.206 4.550 0.370 0.000 0.150 163 Y C 1.281 177.073 175.900 -0.180 0.000 0.892 163 Y CA -0.494 57.535 58.100 -0.118 0.000 1.598 163 Y CB -0.505 37.967 38.460 0.019 0.000 1.096 163 Y HN 0.179 nan 8.280 nan 0.000 0.405 164 W N 0.502 121.934 121.300 0.220 0.000 3.278 164 W HA 0.387 5.271 4.660 0.374 0.000 0.308 164 W C 1.131 177.711 176.519 0.102 0.000 1.253 164 W CA 0.701 58.133 57.345 0.146 0.000 1.759 164 W CB -0.109 29.455 29.460 0.174 0.000 1.093 164 W HN 0.636 nan 8.180 nan 0.000 0.648 165 G N 1.279 110.233 108.800 0.257 0.000 2.574 165 G HA2 -0.428 3.756 3.960 0.372 0.000 0.282 165 G HA3 -0.428 3.756 3.960 0.372 0.000 0.282 165 G C 1.074 176.069 174.900 0.159 0.000 1.257 165 G CA 0.861 46.054 45.100 0.154 0.000 0.956 165 G HN 0.441 nan 8.290 nan 0.000 0.560 166 S N -1.031 114.743 115.700 0.125 0.000 2.603 166 S HA 0.077 4.771 4.470 0.372 0.000 0.229 166 S C 2.002 176.687 174.600 0.142 0.000 0.972 166 S CA 1.852 60.124 58.200 0.121 0.000 0.935 166 S CB -0.214 63.036 63.200 0.083 0.000 0.769 166 S HN 0.950 nan 8.310 nan 0.000 0.536 167 T N 2.006 116.676 114.554 0.193 0.000 2.788 167 T HA 0.038 4.611 4.350 0.372 0.000 0.268 167 T C 0.757 175.556 174.700 0.165 0.000 1.044 167 T CA 0.872 63.082 62.100 0.183 0.000 1.139 167 T CB -0.265 68.811 68.868 0.346 0.000 0.867 167 T HN 0.305 nan 8.240 nan 0.000 0.454 168 V N 2.619 122.659 119.914 0.211 0.000 2.546 168 V HA 0.297 4.640 4.120 0.372 0.000 0.284 168 V C 0.166 176.401 176.094 0.234 0.000 1.050 168 V CA -0.501 61.902 62.300 0.171 0.000 0.981 168 V CB 1.340 33.252 31.823 0.148 0.000 0.990 168 V HN 0.176 nan 8.190 nan 0.000 0.474 169 K N 2.776 123.261 120.400 0.140 0.000 2.238 169 K HA 0.369 4.912 4.320 0.372 0.000 0.239 169 K C 0.637 177.171 176.600 -0.110 0.000 0.987 169 K CA -0.952 55.364 56.287 0.047 0.000 0.857 169 K CB 0.949 33.419 32.500 -0.050 0.000 1.154 169 K HN 0.441 nan 8.250 nan 0.000 0.439 170 N N 0.369 118.818 118.700 -0.419 0.000 2.520 170 N HA -0.124 4.839 4.740 0.372 0.000 0.185 170 N C 0.780 176.148 175.510 -0.237 0.000 1.068 170 N CA 0.927 53.649 53.050 -0.547 0.000 0.911 170 N CB 0.130 38.216 38.487 -0.667 0.000 0.961 170 N HN 0.523 nan 8.380 nan 0.000 0.446 171 S N -1.341 114.259 115.700 -0.167 0.000 2.671 171 S HA 0.221 4.914 4.470 0.372 0.000 0.220 171 S C 0.435 175.035 174.600 -0.000 0.000 0.951 171 S CA -0.225 57.919 58.200 -0.094 0.000 0.932 171 S CB -0.199 62.914 63.200 -0.144 0.000 0.777 171 S HN 0.125 nan 8.310 nan 0.000 0.508 172 M N 0.733 120.323 119.600 -0.015 0.000 2.690 172 M HA 0.588 5.291 4.480 0.372 0.000 0.302 172 M C -1.392 174.929 176.300 0.036 0.000 1.234 172 M CA -0.837 54.474 55.300 0.017 0.000 0.853 172 M CB 2.532 35.125 32.600 -0.012 0.000 1.748 172 M HN -0.136 nan 8.290 nan 0.000 0.469 173 V N 0.590 120.545 119.914 0.068 0.000 2.540 173 V HA 0.472 4.815 4.120 0.372 0.000 0.302 173 V C -1.016 175.163 176.094 0.142 0.000 1.035 173 V CA -0.749 61.597 62.300 0.078 0.000 0.873 173 V CB 1.914 33.757 31.823 0.034 0.000 0.992 173 V HN 0.968 nan 8.190 nan 0.000 0.428 174 c N 3.736 122.398 118.600 0.103 0.000 2.411 174 c HA 0.972 5.765 4.570 0.372 0.000 0.330 174 c C 0.429 174.603 174.090 0.140 0.000 1.224 174 c CA -0.526 55.884 56.329 0.135 0.000 1.770 174 c CB 0.689 43.270 42.510 0.119 0.000 2.297 174 c HN 1.056 nan 8.230 nan 0.000 0.507 175 A N 2.306 125.262 122.820 0.226 0.000 2.520 175 A HA 0.917 5.460 4.320 0.372 0.000 0.298 175 A C 0.047 177.709 177.584 0.130 0.000 1.051 175 A CA 0.502 52.607 52.037 0.113 0.000 0.690 175 A CB 0.919 19.912 19.000 -0.011 0.000 1.281 175 A HN 2.444 nan 8.150 nan 0.000 0.402 176 G N 0.909 109.728 108.800 0.032 0.000 2.503 176 G HA2 0.434 4.617 3.960 0.372 0.000 0.235 176 G HA3 0.434 4.617 3.960 0.372 0.000 0.235 176 G C 1.379 176.322 174.900 0.072 0.000 1.179 176 G CA 1.418 46.536 45.100 0.029 0.000 0.944 176 G HN 2.876 nan 8.290 nan 0.000 0.580 177 G N -0.472 108.372 108.800 0.073 0.000 2.141 177 G HA2 -0.017 4.166 3.960 0.372 0.000 0.242 177 G HA3 -0.017 4.166 3.960 0.372 0.000 0.242 177 G C 0.781 175.689 174.900 0.012 0.000 0.982 177 G CA 1.389 46.523 45.100 0.056 0.000 0.662 177 G HN 2.258 nan 8.290 nan 0.000 0.527 178 D N 0.204 120.613 120.400 0.015 0.000 2.363 178 D HA 0.332 5.195 4.640 0.372 0.000 0.226 178 D C 1.892 178.190 176.300 -0.003 0.000 1.020 178 D CA 0.778 54.782 54.000 0.007 0.000 0.892 178 D CB -0.700 40.111 40.800 0.017 0.000 0.900 178 D HN 1.610 nan 8.370 nan 0.000 0.531 179 G N -0.746 108.049 108.800 -0.008 0.000 2.184 179 G HA2 -0.318 3.866 3.960 0.372 0.000 0.264 179 G HA3 -0.318 3.866 3.960 0.372 0.000 0.264 179 G C 0.879 175.782 174.900 0.004 0.000 0.975 179 G CA 0.527 45.619 45.100 -0.013 0.000 0.642 179 G HN 0.408 nan 8.290 nan 0.000 0.536 180 V N -0.513 119.411 119.914 0.016 0.000 3.090 180 V HA 0.354 4.697 4.120 0.372 0.000 0.237 180 V C 1.320 177.436 176.094 0.036 0.000 1.209 180 V CA 1.268 63.584 62.300 0.026 0.000 1.209 180 V CB 0.254 32.095 31.823 0.031 0.000 0.971 180 V HN 0.351 nan 8.190 nan 0.000 0.477 181 R N 0.715 121.239 120.500 0.040 0.000 2.637 181 R HA 0.745 5.309 4.340 0.372 0.000 0.291 181 R C -0.640 175.690 176.300 0.050 0.000 0.963 181 R CA 0.241 56.371 56.100 0.050 0.000 0.901 181 R CB 2.067 32.404 30.300 0.061 0.000 1.160 181 R HN 0.499 nan 8.270 nan 0.000 0.457 182 S N -0.320 115.414 115.700 0.056 0.000 2.656 182 S HA 0.469 5.163 4.470 0.372 0.000 0.265 182 S C -0.451 174.185 174.600 0.059 0.000 1.110 182 S CA -0.911 57.326 58.200 0.061 0.000 0.821 182 S CB 0.820 64.052 63.200 0.054 0.000 1.099 182 S HN 0.697 nan 8.310 nan 0.000 0.471 183 G N -0.788 108.039 108.800 0.046 0.000 2.580 183 G HA2 0.623 4.806 3.960 0.372 0.000 0.278 183 G HA3 0.623 4.806 3.960 0.372 0.000 0.278 183 G C -0.289 174.631 174.900 0.035 0.000 1.212 183 G CA -0.239 44.880 45.100 0.032 0.000 0.939 183 G HN 1.188 nan 8.290 nan 0.000 0.513 184 c N -1.728 116.904 118.600 0.053 0.000 0.000 184 c HA 0.532 5.326 4.570 0.372 0.000 0.000 184 c C -0.733 173.416 174.090 0.099 0.000 0.000 184 c CA -0.690 55.682 56.329 0.072 0.000 0.000 184 c CB 1.108 43.663 42.510 0.074 0.000 0.000 184 c HN 0.788 nan 8.230 nan 0.000 0.000 185 Q N 0.702 120.569 119.800 0.111 0.000 2.286 185 Q HA 0.417 4.980 4.340 0.372 0.000 0.290 185 Q C 0.956 177.063 176.000 0.178 0.000 1.049 185 Q CA 2.101 57.988 55.803 0.140 0.000 0.923 185 Q CB 0.210 29.026 28.738 0.130 0.000 1.183 185 Q HN 1.436 nan 8.270 nan 0.000 0.383 186 G N 2.473 111.401 108.800 0.213 0.000 2.238 186 G HA2 -0.214 3.969 3.960 0.372 0.000 0.217 186 G HA3 -0.214 3.969 3.960 0.372 0.000 0.217 186 G C 0.502 175.612 174.900 0.350 0.000 0.996 186 G CA 0.121 45.406 45.100 0.307 0.000 0.632 186 G HN 0.616 nan 8.290 nan 0.000 0.503 187 D N 0.987 121.521 120.400 0.223 0.000 2.346 187 D HA 0.203 5.067 4.640 0.372 0.000 0.206 187 D C 1.435 177.811 176.300 0.127 0.000 1.001 187 D CA 0.722 54.829 54.000 0.179 0.000 0.871 187 D CB 0.110 40.974 40.800 0.106 0.000 0.943 187 D HN 0.356 nan 8.370 nan 0.000 0.518 188 S N -0.490 115.278 115.700 0.113 0.000 2.561 188 S HA 0.260 4.954 4.470 0.372 0.000 0.294 188 S C 1.597 176.184 174.600 -0.021 0.000 1.294 188 S CA 0.907 59.145 58.200 0.063 0.000 1.055 188 S CB 0.854 64.147 63.200 0.155 0.000 0.819 188 S HN 0.480 nan 8.310 nan 0.000 0.503 189 G N 1.817 110.575 108.800 -0.070 0.000 2.284 189 G HA2 -0.213 3.970 3.960 0.372 0.000 0.247 189 G HA3 -0.213 3.970 3.960 0.372 0.000 0.247 189 G C 0.478 175.372 174.900 -0.010 0.000 1.012 189 G CA 0.134 45.179 45.100 -0.092 0.000 0.618 189 G HN 1.149 nan 8.290 nan 0.000 0.521 190 G N 1.059 109.884 108.800 0.041 0.000 2.653 190 G HA2 0.595 4.778 3.960 0.372 0.000 0.265 190 G HA3 0.595 4.778 3.960 0.372 0.000 0.265 190 G C -1.823 173.081 174.900 0.006 0.000 1.237 190 G CA -0.112 45.017 45.100 0.049 0.000 0.946 190 G HN 0.436 nan 8.290 nan 0.000 0.522 191 P HA 0.353 nan 4.420 nan 0.000 0.281 191 P C -1.200 175.850 177.300 -0.417 0.000 1.264 191 P CA -0.580 62.339 63.100 -0.302 0.000 0.824 191 P CB 2.034 33.405 31.700 -0.549 0.000 1.092 192 L N 2.737 123.668 121.223 -0.485 0.000 2.377 192 L HA 0.379 4.942 4.340 0.372 0.000 0.270 192 L C -0.586 176.042 176.870 -0.404 0.000 0.991 192 L CA -0.438 54.080 54.840 -0.537 0.000 0.851 192 L CB 0.315 41.814 42.059 -0.935 0.000 1.218 192 L HN 0.340 nan 8.230 nan 0.000 0.420 193 H N 4.332 123.307 119.070 -0.159 0.000 2.604 193 H HA 0.394 5.169 4.556 0.365 0.000 0.306 193 H C -0.766 174.700 175.328 0.231 0.000 1.075 193 H CA -0.466 55.611 56.048 0.050 0.000 1.357 193 H CB 1.039 30.740 29.762 -0.101 0.000 1.426 193 H HN 0.582 nan 8.280 nan 0.000 0.470 194 c N 4.286 123.109 118.600 0.371 0.000 2.455 194 c HA 0.206 4.999 4.570 0.372 0.000 0.320 194 c C 0.400 174.594 174.090 0.173 0.000 1.226 194 c CA -0.950 55.487 56.329 0.180 0.000 1.569 194 c CB 1.140 43.485 42.510 -0.275 0.000 2.200 194 c HN 0.640 nan 8.230 nan 0.000 0.491 195 L N 4.301 125.515 121.223 -0.015 0.000 2.315 195 L HA 0.635 5.199 4.340 0.372 0.000 0.283 195 L C -0.516 176.261 176.870 -0.155 0.000 1.089 195 L CA 0.684 55.324 54.840 -0.332 0.000 0.833 195 L CB 0.383 42.143 42.059 -0.499 0.000 1.170 195 L HN 0.569 nan 8.230 nan 0.000 0.442 196 V N 5.134 124.990 119.914 -0.097 0.000 2.623 196 V HA 0.357 4.700 4.120 0.372 0.000 0.304 196 V C 0.182 176.261 176.094 -0.025 0.000 1.054 196 V CA -0.969 61.309 62.300 -0.036 0.000 0.882 196 V CB 1.592 33.438 31.823 0.038 0.000 1.002 196 V HN 0.857 nan 8.190 nan 0.000 0.424 197 N N 3.432 122.115 118.700 -0.028 0.000 2.721 197 N HA -0.233 4.730 4.740 0.372 0.000 0.249 197 N C 1.108 176.598 175.510 -0.032 0.000 1.072 197 N CA 0.730 53.768 53.050 -0.020 0.000 0.710 197 N CB -0.729 37.757 38.487 -0.000 0.000 0.993 197 N HN 1.525 nan 8.380 nan 0.000 0.547 198 G N -0.617 108.145 108.800 -0.064 0.000 2.184 198 G HA2 -0.389 3.795 3.960 0.372 0.000 0.264 198 G HA3 -0.389 3.795 3.960 0.372 0.000 0.264 198 G C -0.166 174.679 174.900 -0.091 0.000 0.975 198 G CA 0.816 45.870 45.100 -0.077 0.000 0.642 198 G HN 0.664 nan 8.290 nan 0.000 0.536 199 Q N -0.627 119.126 119.800 -0.078 0.000 2.375 199 Q HA 0.640 5.203 4.340 0.372 0.000 0.271 199 Q C -1.032 174.963 176.000 -0.010 0.000 1.074 199 Q CA -1.078 54.711 55.803 -0.023 0.000 0.808 199 Q CB 1.338 30.099 28.738 0.037 0.000 1.327 199 Q HN 0.197 nan 8.270 nan 0.000 0.441 200 Y N 0.843 121.227 120.300 0.139 0.000 2.309 200 Y HA 0.572 5.349 4.550 0.379 0.000 0.327 200 Y C 0.219 176.259 175.900 0.233 0.000 1.172 200 Y CA 0.284 58.519 58.100 0.224 0.000 1.280 200 Y CB 1.784 40.430 38.460 0.309 0.000 1.234 200 Y HN 0.684 nan 8.280 nan 0.000 0.512 201 A N 1.881 124.972 122.820 0.452 0.000 2.498 201 A HA 0.689 5.233 4.320 0.372 0.000 0.298 201 A C -1.581 176.220 177.584 0.361 0.000 1.075 201 A CA -0.801 51.437 52.037 0.335 0.000 0.714 201 A CB 1.038 20.185 19.000 0.244 0.000 1.299 201 A HN 0.446 nan 8.150 nan 0.000 0.407 202 V N 3.513 123.535 119.914 0.179 0.000 2.356 202 V HA 0.141 4.484 4.120 0.372 0.000 0.258 202 V C 0.890 176.988 176.094 0.006 0.000 1.065 202 V CA 0.113 62.447 62.300 0.056 0.000 0.935 202 V CB -0.554 31.265 31.823 -0.007 0.000 1.061 202 V HN 0.999 nan 8.190 nan 0.000 0.484 203 H N 3.090 122.118 119.070 -0.070 0.000 2.544 203 H HA 0.249 5.026 4.556 0.369 0.000 0.269 203 H C 1.093 176.362 175.328 -0.098 0.000 0.970 203 H CA 0.683 56.690 56.048 -0.068 0.000 1.219 203 H CB 1.257 30.973 29.762 -0.077 0.000 1.421 203 H HN 0.690 nan 8.280 nan 0.000 0.555 204 G N 0.247 109.009 108.800 -0.064 0.000 2.660 204 G HA2 0.441 4.624 3.960 0.372 0.000 0.294 204 G HA3 0.441 4.624 3.960 0.372 0.000 0.294 204 G C -1.484 173.429 174.900 0.022 0.000 1.369 204 G CA -0.380 44.693 45.100 -0.047 0.000 0.912 204 G HN -0.017 nan 8.290 nan 0.000 0.479 205 V N 1.146 121.134 119.914 0.124 0.000 2.350 205 V HA 0.340 4.683 4.120 0.372 0.000 0.285 205 V C 0.402 176.597 176.094 0.169 0.000 1.014 205 V CA -0.679 61.673 62.300 0.088 0.000 0.831 205 V CB 1.314 33.120 31.823 -0.029 0.000 1.000 205 V HN 0.832 nan 8.190 nan 0.000 0.433 206 T N 3.438 118.116 114.554 0.206 0.000 2.822 206 T HA 0.012 4.586 4.350 0.372 0.000 0.288 206 T C 1.076 175.708 174.700 -0.112 0.000 0.991 206 T CA 0.996 63.045 62.100 -0.085 0.000 1.176 206 T CB 0.828 69.669 68.868 -0.045 0.000 0.951 206 T HN 0.825 nan 8.240 nan 0.000 0.526 207 S N 2.484 118.040 115.700 -0.240 0.000 2.748 207 S HA 0.464 5.157 4.470 0.372 0.000 0.241 207 S C -0.074 174.597 174.600 0.117 0.000 1.064 207 S CA -0.321 57.891 58.200 0.019 0.000 0.892 207 S CB 0.177 63.407 63.200 0.050 0.000 0.810 207 S HN 0.694 nan 8.310 nan 0.000 0.555 208 F N 0.598 120.405 119.950 -0.239 0.000 2.773 208 F HA 0.762 5.510 4.527 0.369 0.000 0.314 208 F C -1.017 174.678 175.800 -0.175 0.000 1.160 208 F CA -1.157 56.726 58.000 -0.195 0.000 0.920 208 F CB 1.280 40.159 39.000 -0.201 0.000 1.323 208 F HN 0.061 nan 8.300 nan 0.000 0.457 209 V N -1.694 118.354 119.914 0.224 0.000 3.167 209 V HA 0.780 5.123 4.120 0.372 0.000 0.310 209 V C -0.147 176.291 176.094 0.573 0.000 1.207 209 V CA -0.714 61.769 62.300 0.304 0.000 1.059 209 V CB 0.917 32.834 31.823 0.157 0.000 1.079 209 V HN 1.211 nan 8.190 nan 0.000 0.446 210 S N -0.226 115.798 115.700 0.541 0.000 2.573 210 S HA 0.262 4.955 4.470 0.372 0.000 0.277 210 S C 1.060 175.775 174.600 0.191 0.000 1.346 210 S CA 0.035 58.438 58.200 0.339 0.000 1.034 210 S CB 0.493 63.684 63.200 -0.016 0.000 0.879 210 S HN 0.779 nan 8.310 nan 0.000 0.528 211 R N 1.987 122.570 120.500 0.138 0.000 2.236 211 R HA 0.049 4.612 4.340 0.372 0.000 0.208 211 R C 1.957 178.282 176.300 0.042 0.000 1.036 211 R CA 0.856 57.004 56.100 0.081 0.000 1.001 211 R CB -0.314 30.020 30.300 0.057 0.000 0.896 211 R HN 0.731 nan 8.270 nan 0.000 0.464 212 L N -0.870 120.364 121.223 0.018 0.000 2.341 212 L HA 0.193 4.757 4.340 0.372 0.000 0.214 212 L C 0.497 177.370 176.870 0.004 0.000 1.115 212 L CA 0.782 55.620 54.840 -0.005 0.000 0.820 212 L CB 0.390 42.424 42.059 -0.042 0.000 0.944 212 L HN 0.141 nan 8.230 nan 0.000 0.452 213 G N -3.089 105.723 108.800 0.021 0.000 2.328 213 G HA2 0.140 4.324 3.960 0.372 0.000 0.295 213 G HA3 0.140 4.324 3.960 0.372 0.000 0.295 213 G C -0.372 174.557 174.900 0.049 0.000 1.413 213 G CA -0.151 44.967 45.100 0.029 0.000 0.817 213 G HN -0.066 nan 8.290 nan 0.000 0.546 214 c N 0.063 118.693 118.600 0.050 0.000 2.587 214 c HA 0.117 4.910 4.570 0.372 0.000 0.282 214 c C 1.574 175.694 174.090 0.050 0.000 1.277 214 c CA 0.989 57.354 56.329 0.060 0.000 1.702 214 c CB -0.711 41.833 42.510 0.057 0.000 2.113 214 c HN 0.767 nan 8.230 nan 0.000 0.490 215 N N 1.375 120.096 118.700 0.034 0.000 3.188 215 N HA 0.181 5.145 4.740 0.372 0.000 0.279 215 N C -1.042 174.467 175.510 -0.001 0.000 1.213 215 N CA 0.285 53.349 53.050 0.023 0.000 1.138 215 N CB 0.212 38.714 38.487 0.025 0.000 1.417 215 N HN 0.249 nan 8.380 nan 0.000 0.526 216 V N 1.129 121.033 119.914 -0.017 0.000 2.427 216 V HA 0.218 4.561 4.120 0.372 0.000 0.286 216 V C 0.600 176.638 176.094 -0.094 0.000 1.034 216 V CA -0.653 61.610 62.300 -0.062 0.000 0.893 216 V CB 1.486 33.254 31.823 -0.092 0.000 0.982 216 V HN 0.415 nan 8.190 nan 0.000 0.452 217 T N 5.918 120.409 114.554 -0.106 0.000 2.902 217 T HA 0.183 4.756 4.350 0.372 0.000 0.301 217 T C 0.945 175.497 174.700 -0.247 0.000 1.012 217 T CA 0.177 62.195 62.100 -0.136 0.000 1.151 217 T CB -0.086 68.712 68.868 -0.117 0.000 0.946 217 T HN 0.768 nan 8.240 nan 0.000 0.542 218 R N 0.432 120.747 120.500 -0.309 0.000 3.936 218 R HA -0.120 4.443 4.340 0.372 0.000 0.366 218 R C -0.426 175.554 176.300 -0.533 0.000 1.158 218 R CA 0.614 56.330 56.100 -0.640 0.000 0.969 218 R CB -0.800 28.990 30.300 -0.851 0.000 1.504 218 R HN 0.400 nan 8.270 nan 0.000 0.538 219 K N 0.245 120.463 120.400 -0.303 0.000 3.084 219 K HA 0.246 4.789 4.320 0.372 0.000 0.172 219 K C -2.431 174.271 176.600 0.169 0.000 1.078 219 K CA -1.571 54.495 56.287 -0.369 0.000 0.875 219 K CB 1.441 33.646 32.500 -0.493 0.000 1.064 219 K HN 0.086 nan 8.250 nan 0.000 0.597 220 P HA -0.023 nan 4.420 nan 0.000 0.269 220 P C -0.136 177.359 177.300 0.325 0.000 1.217 220 P CA 0.062 63.357 63.100 0.324 0.000 0.783 220 P CB 0.475 32.368 31.700 0.322 0.000 0.898 221 T N 0.933 115.560 114.554 0.121 0.000 2.916 221 T HA 0.188 4.762 4.350 0.372 0.000 0.303 221 T C 0.289 174.744 174.700 -0.410 0.000 1.025 221 T CA -0.066 61.935 62.100 -0.166 0.000 1.142 221 T CB 0.062 68.801 68.868 -0.214 0.000 0.947 221 T HN 0.111 nan 8.240 nan 0.000 0.544 222 V N 4.372 123.750 119.914 -0.892 0.000 2.435 222 V HA 0.588 4.932 4.120 0.372 0.000 0.290 222 V C -0.533 174.959 176.094 -1.003 0.000 1.030 222 V CA -0.741 60.964 62.300 -0.991 0.000 0.881 222 V CB 0.822 31.555 31.823 -1.817 0.000 0.983 222 V HN 0.748 nan 8.190 nan 0.000 0.445 223 F N 0.569 120.319 119.950 -0.333 0.000 2.561 223 F HA 0.525 5.267 4.527 0.358 0.000 0.321 223 F C 0.691 176.407 175.800 -0.140 0.000 1.065 223 F CA -0.871 57.011 58.000 -0.197 0.000 0.934 223 F CB 1.809 40.729 39.000 -0.133 0.000 1.215 223 F HN 0.286 nan 8.300 nan 0.000 0.471 224 T N 1.435 116.034 114.554 0.075 0.000 2.851 224 T HA 0.161 4.734 4.350 0.372 0.000 0.298 224 T C 0.101 174.843 174.700 0.070 0.000 0.977 224 T CA -0.433 61.674 62.100 0.011 0.000 1.126 224 T CB 0.375 69.160 68.868 -0.137 0.000 0.916 224 T HN 0.452 nan 8.240 nan 0.000 0.529 225 R N 3.684 124.256 120.500 0.119 0.000 2.291 225 R HA 0.188 4.751 4.340 0.372 0.000 0.333 225 R C 1.054 177.468 176.300 0.190 0.000 1.082 225 R CA -0.243 55.931 56.100 0.124 0.000 0.948 225 R CB -0.166 30.187 30.300 0.088 0.000 1.009 225 R HN 0.523 nan 8.270 nan 0.000 0.460 226 V N 3.044 123.023 119.914 0.109 0.000 2.324 226 V HA -0.313 4.030 4.120 0.372 0.000 0.250 226 V C 2.175 178.346 176.094 0.128 0.000 1.060 226 V CA 2.361 64.729 62.300 0.113 0.000 1.042 226 V CB -0.518 31.314 31.823 0.013 0.000 0.650 226 V HN 0.947 nan 8.190 nan 0.000 0.450 227 S N 0.701 116.422 115.700 0.035 0.000 2.500 227 S HA -0.026 4.668 4.470 0.372 0.000 0.239 227 S C 1.727 176.335 174.600 0.014 0.000 0.989 227 S CA 1.092 59.293 58.200 0.002 0.000 0.951 227 S CB -0.325 62.852 63.200 -0.039 0.000 0.759 227 S HN 0.612 nan 8.310 nan 0.000 0.523 228 A N -0.360 122.480 122.820 0.033 0.000 2.238 228 A HA 0.420 4.963 4.320 0.372 0.000 0.210 228 A C 0.885 178.273 177.584 -0.327 0.000 1.179 228 A CA -0.044 51.901 52.037 -0.154 0.000 0.827 228 A CB -0.270 18.585 19.000 -0.242 0.000 0.856 228 A HN 0.611 nan 8.150 nan 0.000 0.488 229 Y N -0.915 119.423 120.300 0.063 0.000 2.641 229 Y HA 0.262 5.041 4.550 0.381 0.000 0.248 229 Y C 1.507 177.523 175.900 0.193 0.000 1.170 229 Y CA -0.966 57.233 58.100 0.165 0.000 1.201 229 Y CB 0.239 38.812 38.460 0.187 0.000 1.232 229 Y HN 0.126 nan 8.280 nan 0.000 0.537 230 I N -0.536 120.145 120.570 0.186 0.000 2.151 230 I HA -0.310 4.083 4.170 0.372 0.000 0.243 230 I C 2.104 178.274 176.117 0.089 0.000 1.080 230 I CA 1.458 62.824 61.300 0.109 0.000 1.339 230 I CB -1.198 36.826 38.000 0.041 0.000 1.039 230 I HN 0.143 nan 8.210 nan 0.000 0.409 231 S N -0.356 115.399 115.700 0.090 0.000 2.368 231 S HA -0.224 4.470 4.470 0.372 0.000 0.225 231 S C 1.682 176.335 174.600 0.088 0.000 1.030 231 S CA 1.231 59.467 58.200 0.059 0.000 0.999 231 S CB -0.466 62.764 63.200 0.049 0.000 0.844 231 S HN 0.598 nan 8.310 nan 0.000 0.459 232 W N 2.393 123.714 121.300 0.035 0.000 2.335 232 W HA -0.094 4.783 4.660 0.363 0.000 0.311 232 W C 1.684 178.203 176.519 0.000 0.000 1.213 232 W CA 1.117 58.496 57.345 0.056 0.000 1.274 232 W CB -0.543 29.059 29.460 0.237 0.000 1.148 232 W HN 0.193 nan 8.180 nan 0.000 0.498 233 I N 0.764 121.333 120.570 -0.000 0.000 2.163 233 I HA -0.394 3.999 4.170 0.372 0.000 0.243 233 I C 2.156 178.035 176.117 -0.396 0.000 1.085 233 I CA 2.142 63.271 61.300 -0.286 0.000 1.347 233 I CB -0.956 37.024 38.000 -0.033 0.000 1.044 233 I HN 0.120 nan 8.210 nan 0.000 0.408 234 N N 0.768 119.330 118.700 -0.229 0.000 2.104 234 N HA -0.190 4.773 4.740 0.372 0.000 0.190 234 N C 1.608 176.952 175.510 -0.276 0.000 1.024 234 N CA 1.189 54.103 53.050 -0.227 0.000 0.853 234 N CB -0.158 38.254 38.487 -0.125 0.000 1.008 234 N HN 0.349 nan 8.380 nan 0.000 0.424 235 N N 0.749 119.286 118.700 -0.272 0.000 2.120 235 N HA -0.093 4.870 4.740 0.372 0.000 0.188 235 N C 1.840 177.131 175.510 -0.365 0.000 1.024 235 N CA 0.731 53.623 53.050 -0.264 0.000 0.852 235 N CB -0.495 37.866 38.487 -0.209 0.000 1.003 235 N HN 0.067 nan 8.380 nan 0.000 0.424 236 V N 1.838 121.401 119.914 -0.586 0.000 2.307 236 V HA -0.146 4.197 4.120 0.372 0.000 0.245 236 V C 2.288 178.016 176.094 -0.610 0.000 1.045 236 V CA 1.151 63.072 62.300 -0.632 0.000 1.024 236 V CB -0.369 30.878 31.823 -0.960 0.000 0.651 236 V HN 0.221 nan 8.190 nan 0.000 0.449 237 I N 0.579 120.676 120.570 -0.788 0.000 2.286 237 I HA -0.221 4.173 4.170 0.372 0.000 0.248 237 I C 2.577 178.487 176.117 -0.346 0.000 1.115 237 I CA 1.434 62.221 61.300 -0.856 0.000 1.392 237 I CB -0.550 36.935 38.000 -0.857 0.000 1.065 237 I HN 0.295 nan 8.210 nan 0.000 0.418 238 A N 0.591 123.250 122.820 -0.268 0.000 2.067 238 A HA -0.162 4.381 4.320 0.372 0.000 0.219 238 A C 2.437 179.969 177.584 -0.085 0.000 1.158 238 A CA 1.853 53.806 52.037 -0.141 0.000 0.661 238 A CB -0.522 18.399 19.000 -0.130 0.000 0.801 238 A HN 0.540 nan 8.150 nan 0.000 0.452 239 S N -0.764 114.875 115.700 -0.102 0.000 2.439 239 S HA 0.092 4.785 4.470 0.372 0.000 0.224 239 S C 0.652 175.274 174.600 0.036 0.000 1.029 239 S CA 0.386 58.559 58.200 -0.045 0.000 0.946 239 S CB -0.223 62.939 63.200 -0.063 0.000 0.797 239 S HN 0.571 nan 8.310 nan 0.000 0.504 240 N N 0.000 118.764 118.700 0.106 0.000 1.763 240 N HA 0.000 4.963 4.740 0.372 0.000 0.220 240 N CA 0.000 53.185 53.050 0.225 0.000 0.885 240 N CB 0.000 38.681 38.487 0.322 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667