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 1t6m_1_B DATA FIRST_RESID 5 DATA SEQUENCE ASSVNELENW SKWMQPIPDN IPLARISIPG THDSGTFKLQ NPIKQVWGMT DATA SEQUENCE QEYDFRYQMD HGARIFDIDG RLTDDNTIVL HHGPLYLYVT LHEFINEAKQ DATA SEQUENCE FLKDNPSETI IMSLKKEYED MKGAEGSFSS TFEKNYFVDP IFLKTEGNIK DATA SEQUENCE LGDARGKIVL LKRYSGSNES GGYNNFYWPD NETFTTTVNQ NVNVTVQDKY DATA SEQUENCE KVNYDEKVKS IKDTMDETMN NSEDLNHLYI NFTSLSSGGT AWNSPYYYAS DATA SEQUENCE YINPEIANDI KQKNPTRVGW VIQDYINEKW SPLLYQEVIR ANKSLI 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.593 177.584 0.016 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.002 19.000 0.003 0.000 0.831 6 S N 1.419 117.131 115.700 0.020 0.000 2.652 6 S HA 0.783 5.253 4.470 -0.000 0.000 0.252 6 S C -0.654 173.965 174.600 0.031 0.000 1.219 6 S CA 0.254 58.472 58.200 0.030 0.000 1.151 6 S CB 0.677 63.895 63.200 0.030 0.000 1.080 6 S HN 1.872 nan 8.310 nan 0.000 0.481 7 S N 3.048 118.771 115.700 0.037 0.000 2.579 7 S HA 0.512 4.982 4.470 -0.000 0.000 0.272 7 S C 0.810 175.438 174.600 0.047 0.000 1.141 7 S CA -0.581 57.640 58.200 0.035 0.000 0.843 7 S CB 1.309 64.524 63.200 0.025 0.000 1.122 7 S HN 0.363 nan 8.310 nan 0.000 0.468 8 V N 3.497 123.436 119.914 0.043 0.000 2.515 8 V HA -0.102 4.018 4.120 -0.000 0.000 0.250 8 V C 2.091 178.216 176.094 0.052 0.000 1.058 8 V CA 2.034 64.364 62.300 0.050 0.000 1.064 8 V CB -0.847 30.998 31.823 0.038 0.000 0.675 8 V HN 0.826 nan 8.190 nan 0.000 0.461 9 N N -0.061 118.662 118.700 0.037 0.000 2.453 9 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 9 N C 1.592 177.126 175.510 0.040 0.000 1.041 9 N CA 0.829 53.896 53.050 0.028 0.000 0.900 9 N CB -0.025 38.468 38.487 0.011 0.000 0.961 9 N HN 0.630 nan 8.380 nan 0.000 0.443 10 E N 0.824 121.059 120.200 0.058 0.000 2.274 10 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 10 E C 1.649 178.334 176.600 0.141 0.000 0.996 10 E CA 0.331 56.778 56.400 0.078 0.000 0.840 10 E CB 0.079 29.821 29.700 0.070 0.000 0.772 10 E HN 0.370 nan 8.360 nan 0.000 0.491 11 L N 1.110 122.429 121.223 0.159 0.000 2.456 11 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 11 L C 1.938 178.951 176.870 0.240 0.000 1.148 11 L CA 0.577 55.558 54.840 0.234 0.000 0.825 11 L CB -0.127 42.033 42.059 0.168 0.000 0.937 11 L HN 0.081 nan 8.230 nan 0.000 0.450 12 E N -0.294 119.988 120.200 0.137 0.000 2.371 12 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 12 E C 0.569 177.127 176.600 -0.070 0.000 1.012 12 E CA 0.151 56.579 56.400 0.046 0.000 0.860 12 E CB -0.187 29.495 29.700 -0.029 0.000 0.811 12 E HN 0.478 nan 8.360 nan 0.000 0.502 13 N N 1.058 119.783 118.700 0.041 0.000 2.421 13 N HA -0.047 4.693 4.740 -0.000 0.000 0.260 13 N C 0.443 176.117 175.510 0.272 0.000 1.173 13 N CA -0.366 52.708 53.050 0.040 0.000 0.960 13 N CB 0.263 38.779 38.487 0.049 0.000 1.273 13 N HN -0.007 nan 8.380 nan 0.000 0.497 14 W N 1.354 122.734 121.300 0.133 0.000 2.421 14 W HA -0.109 4.551 4.660 -0.000 0.000 0.270 14 W C 2.267 178.973 176.519 0.310 0.000 1.233 14 W CA 0.482 57.960 57.345 0.222 0.000 1.226 14 W CB -1.004 28.500 29.460 0.073 0.000 1.121 14 W HN 0.580 nan 8.180 nan 0.000 0.579 15 S N -0.687 115.255 115.700 0.402 0.000 2.558 15 S HA 0.090 4.560 4.470 -0.000 0.000 0.217 15 S C 1.043 175.789 174.600 0.243 0.000 0.975 15 S CA 0.270 58.699 58.200 0.383 0.000 0.912 15 S CB -0.117 63.242 63.200 0.264 0.000 0.776 15 S HN 0.213 nan 8.310 nan 0.000 0.526 16 K N 0.741 121.256 120.400 0.191 0.000 2.761 16 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 16 K C 0.755 177.411 176.600 0.092 0.000 1.134 16 K CA -0.186 56.134 56.287 0.054 0.000 1.082 16 K CB 0.158 32.665 32.500 0.011 0.000 0.768 16 K HN 0.580 nan 8.250 nan 0.000 0.475 17 W N 0.281 121.663 121.300 0.138 0.000 2.465 17 W HA -0.081 4.579 4.660 -0.000 0.000 0.268 17 W C 0.824 177.400 176.519 0.095 0.000 1.242 17 W CA 0.394 57.816 57.345 0.128 0.000 1.248 17 W CB -0.549 29.015 29.460 0.173 0.000 1.118 17 W HN 0.014 nan 8.180 nan 0.000 0.587 18 M N 1.070 120.445 119.600 -0.376 0.000 2.558 18 M HA -0.081 4.399 4.480 -0.000 0.000 0.255 18 M C 2.381 178.619 176.300 -0.103 0.000 1.113 18 M CA 1.160 56.252 55.300 -0.346 0.000 1.097 18 M CB -0.425 31.811 32.600 -0.608 0.000 1.426 18 M HN 0.037 nan 8.290 nan 0.000 0.488 19 Q N 2.012 121.776 119.800 -0.060 0.000 2.062 19 Q HA -0.165 4.174 4.340 -0.000 0.000 0.209 19 Q C -0.853 175.156 176.000 0.016 0.000 0.996 19 Q CA 2.033 57.823 55.803 -0.023 0.000 0.859 19 Q CB -0.706 28.022 28.738 -0.016 0.000 0.920 19 Q HN 0.291 nan 8.270 nan 0.000 0.415 20 P HA 0.045 nan 4.420 nan 0.000 0.249 20 P C -0.378 176.965 177.300 0.071 0.000 1.229 20 P CA 0.305 63.442 63.100 0.061 0.000 0.788 20 P CB 0.106 31.854 31.700 0.079 0.000 1.072 21 I N 2.436 123.054 120.570 0.080 0.000 2.416 21 I HA 0.206 4.376 4.170 -0.000 0.000 0.288 21 I C -2.113 174.041 176.117 0.061 0.000 1.051 21 I CA -3.063 58.291 61.300 0.090 0.000 1.375 21 I CB 0.020 38.095 38.000 0.125 0.000 1.407 21 I HN -0.208 nan 8.210 nan 0.000 0.516 22 P HA 0.035 nan 4.420 nan 0.000 0.264 22 P C 0.147 177.477 177.300 0.050 0.000 1.183 22 P CA 0.142 63.272 63.100 0.050 0.000 0.763 22 P CB 0.604 32.335 31.700 0.053 0.000 0.807 23 D N 1.449 121.871 120.400 0.038 0.000 2.263 23 D HA -0.164 4.476 4.640 -0.000 0.000 0.208 23 D C 1.179 177.507 176.300 0.048 0.000 0.971 23 D CA 1.368 55.389 54.000 0.036 0.000 0.867 23 D CB -0.468 40.347 40.800 0.024 0.000 0.929 23 D HN 0.547 nan 8.370 nan 0.000 0.492 24 N N 0.314 119.044 118.700 0.050 0.000 2.412 24 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 24 N C 0.494 176.046 175.510 0.071 0.000 1.101 24 N CA -0.085 52.998 53.050 0.055 0.000 0.881 24 N CB -0.306 38.209 38.487 0.046 0.000 0.969 24 N HN 0.273 nan 8.380 nan 0.000 0.459 25 I N -1.712 118.907 120.570 0.082 0.000 2.441 25 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 25 I C -2.728 173.468 176.117 0.130 0.000 1.049 25 I CA -2.606 58.755 61.300 0.103 0.000 1.381 25 I CB 0.597 38.663 38.000 0.109 0.000 1.409 25 I HN -0.185 nan 8.210 nan 0.000 0.523 26 P HA 0.085 nan 4.420 nan 0.000 0.265 26 P C 0.775 178.229 177.300 0.257 0.000 1.193 26 P CA -0.030 63.183 63.100 0.189 0.000 0.765 26 P CB 0.606 32.409 31.700 0.173 0.000 0.823 27 L N 2.773 124.191 121.223 0.326 0.000 2.051 27 L HA -0.330 4.009 4.340 -0.000 0.000 0.214 27 L C 2.393 179.656 176.870 0.656 0.000 1.076 27 L CA 2.142 57.255 54.840 0.456 0.000 0.758 27 L CB -1.109 41.277 42.059 0.545 0.000 0.890 27 L HN 0.448 nan 8.230 nan 0.000 0.433 28 A N 0.365 123.492 122.820 0.511 0.000 1.940 28 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 28 A C 2.340 180.068 177.584 0.241 0.000 1.190 28 A CA 2.475 54.639 52.037 0.213 0.000 0.647 28 A CB -0.570 18.458 19.000 0.048 0.000 0.821 28 A HN 0.402 nan 8.150 nan 0.000 0.457 29 R N -0.052 120.605 120.500 0.262 0.000 2.119 29 R HA 0.154 4.494 4.340 -0.000 0.000 0.222 29 R C 0.500 176.959 176.300 0.265 0.000 1.088 29 R CA 0.393 56.622 56.100 0.215 0.000 0.984 29 R CB -0.792 29.607 30.300 0.164 0.000 0.884 29 R HN 0.502 nan 8.270 nan 0.000 0.447 30 I N 1.609 122.387 120.570 0.347 0.000 2.752 30 I HA -0.052 4.117 4.170 -0.000 0.000 0.287 30 I C -0.040 176.307 176.117 0.384 0.000 1.188 30 I CA 0.261 61.768 61.300 0.345 0.000 1.427 30 I CB 0.883 39.097 38.000 0.357 0.000 1.365 30 I HN 0.106 nan 8.210 nan 0.000 0.585 31 S N 7.067 122.923 115.700 0.260 0.000 2.465 31 S HA 0.541 5.011 4.470 -0.000 0.000 0.279 31 S C -0.216 174.451 174.600 0.113 0.000 1.201 31 S CA -0.393 57.922 58.200 0.192 0.000 1.053 31 S CB 0.192 63.429 63.200 0.063 0.000 0.953 31 S HN 0.309 nan 8.310 nan 0.000 0.488 32 I N 4.828 125.461 120.570 0.106 0.000 2.478 32 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 32 I C -2.678 173.407 176.117 -0.054 0.000 1.042 32 I CA -2.675 58.638 61.300 0.022 0.000 1.067 32 I CB 2.300 40.172 38.000 -0.213 0.000 1.233 32 I HN 0.308 nan 8.210 nan 0.000 0.431 33 P HA 0.246 nan 4.420 nan 0.000 0.275 33 P C -0.203 177.018 177.300 -0.132 0.000 1.227 33 P CA -0.124 62.928 63.100 -0.079 0.000 0.781 33 P CB 0.957 32.614 31.700 -0.073 0.000 0.906 34 G N 0.701 109.411 108.800 -0.149 0.000 2.533 34 G HA2 0.626 4.585 3.960 -0.000 0.000 0.304 34 G HA3 0.626 4.585 3.960 -0.000 0.000 0.304 34 G C -1.063 173.717 174.900 -0.200 0.000 1.263 34 G CA -0.662 44.293 45.100 -0.241 0.000 0.964 34 G HN 0.484 nan 8.290 nan 0.000 0.479 35 T N -1.600 112.792 114.554 -0.270 0.000 2.795 35 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 35 T C -0.104 174.624 174.700 0.046 0.000 0.980 35 T CA -0.692 61.363 62.100 -0.076 0.000 1.012 35 T CB 1.319 70.167 68.868 -0.034 0.000 0.936 35 T HN 0.622 nan 8.240 nan 0.000 0.457 36 H N 2.590 121.683 119.070 0.038 0.000 2.582 36 H HA 0.101 4.656 4.556 -0.000 0.000 0.345 36 H C -0.320 175.035 175.328 0.045 0.000 1.104 36 H CA 0.019 56.139 56.048 0.119 0.000 1.390 36 H CB 0.443 30.337 29.762 0.220 0.000 1.461 36 H HN 0.774 nan 8.280 nan 0.000 0.551 37 D N 3.595 123.681 120.400 -0.522 0.000 2.755 37 D HA -0.164 4.475 4.640 -0.000 0.000 0.227 37 D C 1.084 177.265 176.300 -0.198 0.000 1.211 37 D CA 1.097 54.795 54.000 -0.504 0.000 0.663 37 D CB -0.900 39.362 40.800 -0.896 0.000 0.983 37 D HN 0.544 nan 8.370 nan 0.000 0.407 38 S N -0.570 115.142 115.700 0.019 0.000 2.402 38 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 38 S C 1.971 176.765 174.600 0.323 0.000 1.030 38 S CA 1.242 59.603 58.200 0.269 0.000 1.003 38 S CB 0.137 63.671 63.200 0.557 0.000 0.813 38 S HN 0.617 nan 8.310 nan 0.000 0.477 39 G N 1.081 109.991 108.800 0.183 0.000 3.233 39 G HA2 0.104 4.064 3.960 -0.000 0.000 0.227 39 G HA3 0.104 4.064 3.960 -0.000 0.000 0.227 39 G C 1.012 175.654 174.900 -0.430 0.000 1.175 39 G CA 0.563 45.637 45.100 -0.044 0.000 0.781 39 G HN 0.587 nan 8.290 nan 0.000 0.542 40 T N -1.337 113.051 114.554 -0.277 0.000 3.169 40 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 40 T C 1.792 176.322 174.700 -0.283 0.000 1.111 40 T CA 0.026 61.957 62.100 -0.281 0.000 1.010 40 T CB -0.639 68.125 68.868 -0.174 0.000 0.984 40 T HN 0.346 nan 8.240 nan 0.000 0.537 41 F N 0.778 120.607 119.950 -0.202 0.000 2.699 41 F HA 0.438 4.965 4.527 -0.000 0.000 0.298 41 F C 1.866 177.566 175.800 -0.166 0.000 1.154 41 F CA -0.266 57.612 58.000 -0.203 0.000 1.457 41 F CB -0.422 38.429 39.000 -0.248 0.000 1.106 41 F HN 0.070 nan 8.300 nan 0.000 0.585 42 K N 0.842 120.992 120.400 -0.415 0.000 2.356 42 K HA 0.228 4.548 4.320 -0.000 0.000 0.195 42 K C 0.590 177.102 176.600 -0.146 0.000 1.037 42 K CA -0.137 56.012 56.287 -0.229 0.000 1.014 42 K CB 0.097 32.417 32.500 -0.301 0.000 0.815 42 K HN 0.275 nan 8.250 nan 0.000 0.507 43 L N 2.061 123.208 121.223 -0.128 0.000 2.578 43 L HA -0.142 4.198 4.340 -0.000 0.000 0.279 43 L C 1.328 178.164 176.870 -0.057 0.000 1.227 43 L CA 0.349 55.152 54.840 -0.062 0.000 0.900 43 L CB 0.320 42.359 42.059 -0.032 0.000 1.144 43 L HN 0.214 nan 8.230 nan 0.000 0.496 44 Q N 1.656 121.424 119.800 -0.053 0.000 2.586 44 Q HA 0.060 4.400 4.340 -0.000 0.000 0.243 44 Q C 0.508 176.484 176.000 -0.040 0.000 0.846 44 Q CA 0.195 55.962 55.803 -0.061 0.000 0.959 44 Q CB 0.127 28.812 28.738 -0.088 0.000 1.227 44 Q HN 0.726 nan 8.270 nan 0.000 0.611 45 N N 4.242 122.930 118.700 -0.021 0.000 2.440 45 N HA -0.027 4.712 4.740 -0.000 0.000 0.265 45 N C -1.693 173.822 175.510 0.008 0.000 1.239 45 N CA -0.877 52.171 53.050 -0.003 0.000 0.909 45 N CB 1.377 39.872 38.487 0.014 0.000 1.066 45 N HN -0.097 nan 8.380 nan 0.000 0.474 46 P HA -0.137 nan 4.420 nan 0.000 0.222 46 P C 1.472 178.784 177.300 0.020 0.000 1.147 46 P CA 0.744 63.836 63.100 -0.014 0.000 0.790 46 P CB 0.211 31.889 31.700 -0.037 0.000 0.780 47 I N 0.577 121.182 120.570 0.058 0.000 2.202 47 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 47 I C 2.261 178.510 176.117 0.220 0.000 1.091 47 I CA 1.448 62.830 61.300 0.138 0.000 1.368 47 I CB -1.444 36.640 38.000 0.139 0.000 1.058 47 I HN 0.026 nan 8.210 nan 0.000 0.410 48 K N 0.538 121.025 120.400 0.145 0.000 2.147 48 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 48 K C 2.186 178.874 176.600 0.147 0.000 1.049 48 K CA 1.132 57.504 56.287 0.143 0.000 0.936 48 K CB -0.070 32.474 32.500 0.074 0.000 0.722 48 K HN 0.422 nan 8.250 nan 0.000 0.446 49 Q N 0.128 119.985 119.800 0.095 0.000 2.046 49 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 49 Q C 2.214 178.278 176.000 0.107 0.000 0.975 49 Q CA 1.798 57.651 55.803 0.084 0.000 0.836 49 Q CB -0.205 28.546 28.738 0.020 0.000 0.896 49 Q HN 0.317 nan 8.270 nan 0.000 0.428 50 V N -3.057 116.882 119.914 0.040 0.000 2.720 50 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 50 V C 1.273 177.321 176.094 -0.076 0.000 1.082 50 V CA 1.390 63.651 62.300 -0.064 0.000 1.101 50 V CB -0.837 30.858 31.823 -0.214 0.000 0.693 50 V HN 0.354 nan 8.190 nan 0.000 0.479 51 W N 0.766 122.114 121.300 0.080 0.000 2.683 51 W HA 0.508 5.167 4.660 -0.000 0.000 0.267 51 W C 2.254 178.822 176.519 0.081 0.000 1.243 51 W CA 0.556 57.944 57.345 0.071 0.000 1.380 51 W CB 0.242 29.715 29.460 0.023 0.000 1.063 51 W HN 0.322 nan 8.180 nan 0.000 0.599 52 G N -1.263 107.731 108.800 0.322 0.000 3.581 52 G HA2 0.173 4.133 3.960 -0.000 0.000 0.248 52 G HA3 0.173 4.133 3.960 -0.000 0.000 0.248 52 G C -0.219 174.887 174.900 0.343 0.000 1.037 52 G CA -0.411 44.890 45.100 0.334 0.000 0.902 52 G HN -0.077 nan 8.290 nan 0.000 0.512 53 M N 2.570 122.311 119.600 0.235 0.000 2.146 53 M HA 0.377 4.857 4.480 -0.000 0.000 0.357 53 M C 1.263 177.632 176.300 0.115 0.000 1.261 53 M CA 0.214 55.602 55.300 0.145 0.000 1.106 53 M CB 1.361 34.062 32.600 0.168 0.000 1.612 53 M HN 0.088 nan 8.290 nan 0.000 0.470 54 T N 0.500 114.953 114.554 -0.167 0.000 3.016 54 T HA 0.341 4.691 4.350 -0.000 0.000 0.271 54 T C 0.110 174.257 174.700 -0.922 0.000 0.968 54 T CA -0.328 61.543 62.100 -0.382 0.000 0.891 54 T CB 0.496 69.291 68.868 -0.122 0.000 1.149 54 T HN 0.619 nan 8.240 nan 0.000 0.524 55 Q N 0.912 120.290 119.800 -0.703 0.000 2.416 55 Q HA 0.383 4.723 4.340 -0.000 0.000 0.281 55 Q C -0.309 175.577 176.000 -0.189 0.000 1.067 55 Q CA -0.381 55.154 55.803 -0.445 0.000 0.809 55 Q CB 2.469 31.153 28.738 -0.089 0.000 1.418 55 Q HN 0.643 nan 8.270 nan 0.000 0.411 56 E N -0.513 119.621 120.200 -0.109 0.000 2.562 56 E HA 0.177 4.527 4.350 -0.000 0.000 0.214 56 E C -0.641 175.580 176.600 -0.631 0.000 0.979 56 E CA 0.086 56.332 56.400 -0.257 0.000 1.002 56 E CB 0.579 30.130 29.700 -0.249 0.000 1.048 56 E HN 0.387 nan 8.360 nan 0.000 0.488 57 Y N 2.140 122.265 120.300 -0.291 0.000 2.536 57 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 57 Y C 0.170 175.598 175.900 -0.786 0.000 1.000 57 Y CA -1.572 56.190 58.100 -0.564 0.000 1.051 57 Y CB 1.147 38.927 38.460 -1.133 0.000 1.259 57 Y HN -0.011 nan 8.280 nan 0.000 0.468 58 D N -0.231 119.664 120.400 -0.842 0.000 2.380 58 D HA -0.002 4.638 4.640 -0.000 0.000 0.254 58 D C 0.612 176.442 176.300 -0.783 0.000 1.288 58 D CA -0.052 52.912 54.000 -1.727 0.000 1.008 58 D CB 0.344 40.547 40.800 -0.994 0.000 1.099 58 D HN 0.321 nan 8.370 nan 0.000 0.537 59 F N -1.140 118.546 119.950 -0.439 0.000 2.102 59 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 59 F C 2.555 178.301 175.800 -0.091 0.000 1.105 59 F CA 1.020 58.964 58.000 -0.094 0.000 1.239 59 F CB -0.792 38.188 39.000 -0.033 0.000 0.991 59 F HN 0.243 nan 8.300 nan 0.000 0.474 60 R N -0.247 120.311 120.500 0.096 0.000 2.081 60 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 60 R C 2.146 178.501 176.300 0.092 0.000 1.131 60 R CA 1.479 57.612 56.100 0.055 0.000 0.960 60 R CB -1.468 28.878 30.300 0.077 0.000 0.856 60 R HN 0.364 nan 8.270 nan 0.000 0.436 61 Y N 1.185 121.482 120.300 -0.004 0.000 2.097 61 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 61 Y C 2.010 177.975 175.900 0.108 0.000 1.152 61 Y CA 2.343 60.472 58.100 0.049 0.000 1.136 61 Y CB -0.394 38.010 38.460 -0.092 0.000 0.975 61 Y HN 0.226 nan 8.280 nan 0.000 0.498 62 Q N -0.362 119.646 119.800 0.347 0.000 2.077 62 Q HA -0.278 4.062 4.340 -0.000 0.000 0.206 62 Q C 2.348 178.432 176.000 0.140 0.000 0.989 62 Q CA 2.439 58.400 55.803 0.263 0.000 0.853 62 Q CB -0.345 28.640 28.738 0.412 0.000 0.907 62 Q HN 0.564 nan 8.270 nan 0.000 0.418 63 M N 0.441 120.100 119.600 0.098 0.000 2.086 63 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 63 M C 1.263 177.426 176.300 -0.228 0.000 1.067 63 M CA 1.165 56.312 55.300 -0.256 0.000 1.116 63 M CB -0.110 31.931 32.600 -0.930 0.000 1.348 63 M HN 0.063 nan 8.290 nan 0.000 0.407 64 D N -0.798 119.553 120.400 -0.082 0.000 2.378 64 D HA -0.084 4.556 4.640 -0.000 0.000 0.222 64 D C 1.253 177.463 176.300 -0.150 0.000 0.980 64 D CA 0.979 54.988 54.000 0.015 0.000 0.907 64 D CB -0.201 40.587 40.800 -0.020 0.000 0.899 64 D HN 0.489 nan 8.370 nan 0.000 0.527 65 H N -0.987 117.980 119.070 -0.172 0.000 2.517 65 H HA 0.268 4.824 4.556 -0.000 0.000 0.282 65 H C 1.401 176.491 175.328 -0.397 0.000 1.023 65 H CA 0.563 56.408 56.048 -0.338 0.000 1.169 65 H CB 0.943 30.243 29.762 -0.770 0.000 1.454 65 H HN 0.176 nan 8.280 nan 0.000 0.556 66 G N 0.861 109.678 108.800 0.030 0.000 2.194 66 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 66 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 66 G C 0.578 175.621 174.900 0.239 0.000 0.987 66 G CA 0.016 45.251 45.100 0.224 0.000 0.635 66 G HN 0.609 nan 8.290 nan 0.000 0.520 67 A N 0.149 122.973 122.820 0.007 0.000 2.450 67 A HA 0.694 5.014 4.320 -0.000 0.000 0.255 67 A C 1.302 178.883 177.584 -0.005 0.000 1.096 67 A CA 0.555 52.535 52.037 -0.095 0.000 0.778 67 A CB 0.290 19.104 19.000 -0.310 0.000 1.031 67 A HN 0.305 nan 8.150 nan 0.000 0.494 68 R N 1.393 121.872 120.500 -0.036 0.000 2.521 68 R HA 0.272 4.612 4.340 -0.000 0.000 0.289 68 R C -0.548 175.743 176.300 -0.014 0.000 0.936 68 R CA 0.331 56.487 56.100 0.094 0.000 1.089 68 R CB 0.150 30.512 30.300 0.105 0.000 1.348 68 R HN 0.740 nan 8.270 nan 0.000 0.536 69 I N 1.092 121.475 120.570 -0.312 0.000 2.404 69 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 69 I C -0.862 174.924 176.117 -0.551 0.000 0.992 69 I CA -0.703 60.441 61.300 -0.260 0.000 1.149 69 I CB 1.319 39.183 38.000 -0.228 0.000 1.315 69 I HN -0.270 nan 8.210 nan 0.000 0.446 70 F N 3.235 123.218 119.950 0.056 0.000 2.518 70 F HA 0.275 4.802 4.527 -0.000 0.000 0.323 70 F C -0.020 175.748 175.800 -0.055 0.000 1.129 70 F CA -0.818 57.184 58.000 0.002 0.000 0.920 70 F CB 1.527 40.500 39.000 -0.044 0.000 1.160 70 F HN 0.351 nan 8.300 nan 0.000 0.440 71 D N 4.060 124.512 120.400 0.086 0.000 2.456 71 D HA 0.378 5.018 4.640 -0.000 0.000 0.219 71 D C -0.896 175.385 176.300 -0.032 0.000 1.126 71 D CA -0.103 53.933 54.000 0.060 0.000 0.890 71 D CB 0.242 41.118 40.800 0.127 0.000 1.025 71 D HN 0.221 nan 8.370 nan 0.000 0.511 72 I N 3.500 124.011 120.570 -0.099 0.000 2.307 72 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 72 I C -0.210 175.847 176.117 -0.100 0.000 1.021 72 I CA -0.624 60.578 61.300 -0.163 0.000 1.224 72 I CB 1.402 39.195 38.000 -0.344 0.000 1.376 72 I HN 0.130 nan 8.210 nan 0.000 0.470 73 D N 5.611 125.969 120.400 -0.069 0.000 2.280 73 D HA 0.563 5.203 4.640 -0.000 0.000 0.236 73 D C 0.253 176.576 176.300 0.038 0.000 1.082 73 D CA -0.112 53.867 54.000 -0.035 0.000 0.834 73 D CB 2.027 42.808 40.800 -0.032 0.000 1.100 73 D HN 0.654 nan 8.370 nan 0.000 0.486 74 G N 1.175 110.024 108.800 0.081 0.000 2.453 74 G HA2 0.585 4.545 3.960 -0.000 0.000 0.323 74 G HA3 0.585 4.545 3.960 -0.000 0.000 0.323 74 G C -0.678 174.360 174.900 0.230 0.000 1.198 74 G CA -0.743 44.473 45.100 0.192 0.000 0.959 74 G HN 0.296 nan 8.290 nan 0.000 0.482 75 R N 2.050 122.659 120.500 0.181 0.000 2.561 75 R HA 0.401 4.741 4.340 -0.000 0.000 0.297 75 R C -1.041 175.332 176.300 0.123 0.000 0.969 75 R CA -0.799 55.362 56.100 0.102 0.000 0.879 75 R CB 1.764 31.949 30.300 -0.192 0.000 1.178 75 R HN 0.478 nan 8.270 nan 0.000 0.445 76 L N 4.910 126.229 121.223 0.160 0.000 2.360 76 L HA 0.208 4.547 4.340 -0.000 0.000 0.276 76 L C 0.372 177.265 176.870 0.038 0.000 1.121 76 L CA 0.115 55.001 54.840 0.077 0.000 0.845 76 L CB 1.269 43.396 42.059 0.113 0.000 1.143 76 L HN 0.883 nan 8.230 nan 0.000 0.452 77 T N -0.089 114.478 114.554 0.022 0.000 2.849 77 T HA 0.130 4.480 4.350 -0.000 0.000 0.276 77 T C 0.956 175.659 174.700 0.006 0.000 0.971 77 T CA -0.343 61.761 62.100 0.007 0.000 0.949 77 T CB 1.004 69.872 68.868 -0.001 0.000 1.093 77 T HN 0.711 nan 8.240 nan 0.000 0.545 78 D N -0.686 119.713 120.400 -0.002 0.000 2.363 78 D HA -0.069 4.571 4.640 -0.000 0.000 0.220 78 D C 0.182 176.480 176.300 -0.002 0.000 0.994 78 D CA 0.287 54.286 54.000 -0.003 0.000 0.890 78 D CB -0.110 40.686 40.800 -0.006 0.000 0.906 78 D HN 0.553 nan 8.370 nan 0.000 0.530 79 D N 0.576 120.976 120.400 0.000 0.000 2.388 79 D HA 0.028 4.668 4.640 -0.000 0.000 0.221 79 D C -0.169 176.133 176.300 0.002 0.000 1.133 79 D CA -0.269 53.730 54.000 -0.001 0.000 0.831 79 D CB -0.117 40.683 40.800 0.000 0.000 0.962 79 D HN 0.203 nan 8.370 nan 0.000 0.502 80 N N 0.414 119.118 118.700 0.007 0.000 2.725 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 80 N C -0.318 175.225 175.510 0.054 0.000 1.103 80 N CA 1.199 54.257 53.050 0.012 0.000 0.707 80 N CB -1.283 37.195 38.487 -0.014 0.000 1.043 80 N HN 0.341 nan 8.380 nan 0.000 0.553 81 T N -2.670 111.933 114.554 0.082 0.000 2.926 81 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 81 T C -0.232 174.544 174.700 0.126 0.000 1.054 81 T CA -0.876 61.334 62.100 0.182 0.000 1.015 81 T CB 2.278 71.239 68.868 0.154 0.000 1.167 81 T HN 0.125 nan 8.240 nan 0.000 0.526 82 I N 1.805 122.457 120.570 0.137 0.000 2.436 82 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 82 I C -0.354 175.806 176.117 0.071 0.000 1.010 82 I CA -1.224 60.065 61.300 -0.018 0.000 1.098 82 I CB 2.057 39.878 38.000 -0.300 0.000 1.266 82 I HN 0.737 nan 8.210 nan 0.000 0.434 83 V N 4.829 124.817 119.914 0.124 0.000 2.960 83 V HA 0.615 4.734 4.120 -0.000 0.000 0.315 83 V C -0.370 175.880 176.094 0.260 0.000 1.087 83 V CA -0.944 61.492 62.300 0.225 0.000 0.982 83 V CB 1.961 33.954 31.823 0.282 0.000 1.039 83 V HN 0.485 nan 8.190 nan 0.000 0.437 84 L N 3.003 124.376 121.223 0.249 0.000 2.375 84 L HA 0.636 4.976 4.340 -0.000 0.000 0.271 84 L C 0.010 177.001 176.870 0.202 0.000 1.107 84 L CA -0.308 54.635 54.840 0.172 0.000 0.806 84 L CB 0.679 42.785 42.059 0.079 0.000 1.146 84 L HN 0.764 nan 8.230 nan 0.000 0.447 85 H N 0.489 119.573 119.070 0.023 0.000 3.012 85 H HA 0.315 4.871 4.556 -0.000 0.000 0.367 85 H C -1.451 173.900 175.328 0.037 0.000 1.211 85 H CA -0.705 55.350 56.048 0.012 0.000 1.139 85 H CB 2.712 32.483 29.762 0.016 0.000 1.838 85 H HN 0.487 nan 8.280 nan 0.000 0.550 86 H N 1.025 120.070 119.070 -0.043 0.000 2.860 86 H HA 0.308 4.863 4.556 -0.000 0.000 0.312 86 H C 0.777 176.094 175.328 -0.018 0.000 0.995 86 H CA 0.593 56.620 56.048 -0.035 0.000 1.311 86 H CB 0.366 30.088 29.762 -0.067 0.000 1.478 86 H HN 1.100 nan 8.280 nan 0.000 0.508 87 G N 5.940 114.771 108.800 0.051 0.000 2.651 87 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.315 87 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.315 87 G C -1.285 173.597 174.900 -0.031 0.000 1.258 87 G CA 0.234 45.334 45.100 0.000 0.000 1.002 87 G HN 0.593 nan 8.290 nan 0.000 0.551 88 P HA 0.179 nan 4.420 nan 0.000 0.236 88 P C 0.792 177.930 177.300 -0.271 0.000 1.177 88 P CA 0.558 63.409 63.100 -0.414 0.000 0.773 88 P CB -0.016 31.546 31.700 -0.231 0.000 0.878 89 L N 0.367 121.462 121.223 -0.213 0.000 2.313 89 L HA 0.206 4.546 4.340 -0.000 0.000 0.282 89 L C 0.557 177.071 176.870 -0.594 0.000 1.092 89 L CA -1.060 53.613 54.840 -0.278 0.000 0.831 89 L CB -0.191 41.778 42.059 -0.151 0.000 1.159 89 L HN -0.081 nan 8.230 nan 0.000 0.442 90 Y N 4.663 124.465 120.300 -0.831 0.000 2.402 90 Y HA 0.315 4.865 4.550 -0.000 0.000 0.333 90 Y C -0.078 175.407 175.900 -0.691 0.000 1.076 90 Y CA -0.389 57.118 58.100 -0.987 0.000 1.299 90 Y CB 0.383 38.385 38.460 -0.762 0.000 1.197 90 Y HN 0.387 nan 8.280 nan 0.000 0.517 91 L N 5.378 126.040 121.223 -0.934 0.000 2.567 91 L HA 0.156 4.496 4.340 -0.000 0.000 0.238 91 L C -0.401 175.764 176.870 -1.175 0.000 1.168 91 L CA -0.846 53.564 54.840 -0.716 0.000 0.817 91 L CB 0.341 42.144 42.059 -0.426 0.000 1.409 91 L HN 0.566 nan 8.230 nan 0.000 0.502 92 Y N 0.182 120.056 120.300 -0.710 0.000 2.764 92 Y HA 0.398 4.947 4.550 -0.000 0.000 0.350 92 Y C -0.585 175.099 175.900 -0.360 0.000 0.982 92 Y CA -0.324 57.354 58.100 -0.703 0.000 1.431 92 Y CB 0.584 38.798 38.460 -0.409 0.000 1.326 92 Y HN 0.027 nan 8.280 nan 0.000 0.550 93 V N -0.308 119.458 119.914 -0.246 0.000 2.888 93 V HA 0.523 4.643 4.120 -0.000 0.000 0.309 93 V C -0.087 176.109 176.094 0.170 0.000 1.114 93 V CA -1.054 61.267 62.300 0.034 0.000 0.940 93 V CB 2.188 34.032 31.823 0.035 0.000 1.021 93 V HN 0.320 nan 8.190 nan 0.000 0.426 94 T N 0.514 115.222 114.554 0.257 0.000 2.952 94 T HA 0.567 4.917 4.350 -0.000 0.000 0.286 94 T C 0.706 175.569 174.700 0.270 0.000 1.024 94 T CA -0.494 61.770 62.100 0.274 0.000 1.029 94 T CB 1.771 70.818 68.868 0.297 0.000 1.094 94 T HN 0.472 nan 8.240 nan 0.000 0.515 95 L N 0.575 121.923 121.223 0.208 0.000 2.046 95 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 95 L C 2.472 179.528 176.870 0.309 0.000 1.077 95 L CA 1.940 56.869 54.840 0.148 0.000 0.747 95 L CB -1.266 40.702 42.059 -0.152 0.000 0.896 95 L HN 0.976 nan 8.230 nan 0.000 0.432 96 H N -0.088 119.196 119.070 0.356 0.000 2.353 96 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 96 H C 1.905 177.372 175.328 0.232 0.000 1.103 96 H CA 2.178 58.449 56.048 0.373 0.000 1.293 96 H CB 0.267 30.235 29.762 0.342 0.000 1.372 96 H HN 0.572 nan 8.280 nan 0.000 0.501 97 E N -0.317 120.006 120.200 0.206 0.000 2.051 97 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 97 E C 2.126 178.779 176.600 0.089 0.000 0.991 97 E CA 1.083 57.573 56.400 0.149 0.000 0.799 97 E CB -0.364 29.510 29.700 0.289 0.000 0.748 97 E HN 0.376 nan 8.360 nan 0.000 0.449 98 F N 2.017 121.948 119.950 -0.033 0.000 2.069 98 F HA -0.247 4.279 4.527 -0.000 0.000 0.298 98 F C 2.073 177.687 175.800 -0.310 0.000 1.113 98 F CA 1.304 59.050 58.000 -0.424 0.000 1.214 98 F CB -0.122 38.513 39.000 -0.607 0.000 0.978 98 F HN -0.081 nan 8.300 nan 0.000 0.474 99 I N 0.802 121.242 120.570 -0.217 0.000 2.208 99 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 99 I C 2.068 177.983 176.117 -0.337 0.000 1.097 99 I CA 1.314 62.468 61.300 -0.242 0.000 1.363 99 I CB -1.697 36.381 38.000 0.130 0.000 1.051 99 I HN 0.247 nan 8.210 nan 0.000 0.413 100 N N 0.831 119.344 118.700 -0.311 0.000 2.120 100 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 100 N C 1.861 177.235 175.510 -0.227 0.000 1.024 100 N CA 1.193 54.086 53.050 -0.262 0.000 0.852 100 N CB -0.251 38.081 38.487 -0.259 0.000 1.003 100 N HN 0.375 nan 8.380 nan 0.000 0.424 101 E N 0.689 120.731 120.200 -0.265 0.000 2.051 101 E HA -0.039 4.310 4.350 -0.000 0.000 0.192 101 E C 1.816 178.227 176.600 -0.315 0.000 0.991 101 E CA 1.383 57.646 56.400 -0.228 0.000 0.799 101 E CB -0.306 29.301 29.700 -0.156 0.000 0.748 101 E HN 0.331 nan 8.360 nan 0.000 0.449 102 A N 0.879 123.332 122.820 -0.611 0.000 1.908 102 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 102 A C 2.028 179.477 177.584 -0.224 0.000 1.181 102 A CA 1.868 53.597 52.037 -0.512 0.000 0.627 102 A CB -0.469 18.054 19.000 -0.796 0.000 0.818 102 A HN 0.165 nan 8.150 nan 0.000 0.445 103 K N -0.594 119.661 120.400 -0.243 0.000 2.057 103 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 103 K C 2.305 178.842 176.600 -0.106 0.000 1.049 103 K CA 1.627 57.816 56.287 -0.163 0.000 0.931 103 K CB -0.230 32.175 32.500 -0.159 0.000 0.714 103 K HN 0.632 nan 8.250 nan 0.000 0.440 104 Q N -0.240 119.508 119.800 -0.087 0.000 2.079 104 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 104 Q C 1.995 177.984 176.000 -0.018 0.000 0.974 104 Q CA 1.307 57.082 55.803 -0.047 0.000 0.840 104 Q CB -0.165 28.557 28.738 -0.027 0.000 0.898 104 Q HN 0.254 nan 8.270 nan 0.000 0.430 105 F N 0.936 120.811 119.950 -0.126 0.000 2.134 105 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 105 F C 1.708 177.451 175.800 -0.096 0.000 1.097 105 F CA 0.890 58.829 58.000 -0.101 0.000 1.264 105 F CB -0.018 38.914 39.000 -0.113 0.000 1.001 105 F HN 0.017 nan 8.300 nan 0.000 0.479 106 L N 0.482 121.625 121.223 -0.134 0.000 2.141 106 L HA -0.136 4.203 4.340 -0.000 0.000 0.209 106 L C 2.215 178.951 176.870 -0.222 0.000 1.094 106 L CA 1.426 56.144 54.840 -0.205 0.000 0.763 106 L CB -1.311 40.694 42.059 -0.090 0.000 0.908 106 L HN 0.057 nan 8.230 nan 0.000 0.437 107 K N -0.219 120.077 120.400 -0.172 0.000 2.057 107 K HA -0.095 4.224 4.320 -0.000 0.000 0.206 107 K C 1.725 178.224 176.600 -0.169 0.000 1.050 107 K CA 0.975 57.176 56.287 -0.143 0.000 0.935 107 K CB -0.571 31.868 32.500 -0.102 0.000 0.715 107 K HN 0.259 nan 8.250 nan 0.000 0.439 108 D N 0.773 121.044 120.400 -0.214 0.000 2.144 108 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 108 D C -0.119 176.006 176.300 -0.293 0.000 0.978 108 D CA 0.929 54.794 54.000 -0.225 0.000 0.833 108 D CB -0.148 40.529 40.800 -0.204 0.000 0.961 108 D HN 0.275 nan 8.370 nan 0.000 0.470 109 N N 0.459 118.885 118.700 -0.457 0.000 2.844 109 N HA 0.159 4.898 4.740 -0.000 0.000 0.268 109 N C -2.285 173.017 175.510 -0.346 0.000 1.574 109 N CA -0.878 51.901 53.050 -0.453 0.000 0.838 109 N CB 2.030 40.068 38.487 -0.749 0.000 1.177 109 N HN -0.040 nan 8.380 nan 0.000 0.495 110 P HA -0.070 nan 4.420 nan 0.000 0.242 110 P C 0.808 178.032 177.300 -0.128 0.000 1.197 110 P CA 0.708 63.713 63.100 -0.159 0.000 0.765 110 P CB 0.231 31.859 31.700 -0.120 0.000 0.936 111 S N -2.152 113.465 115.700 -0.138 0.000 2.489 111 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 111 S C 0.905 175.424 174.600 -0.134 0.000 0.995 111 S CA 0.123 58.254 58.200 -0.115 0.000 0.934 111 S CB -0.462 62.675 63.200 -0.105 0.000 0.771 111 S HN 0.051 nan 8.310 nan 0.000 0.522 112 E N 1.094 121.201 120.200 -0.154 0.000 2.280 112 E HA 0.543 4.893 4.350 -0.000 0.000 0.261 112 E C -0.463 176.101 176.600 -0.060 0.000 1.088 112 E CA -0.237 56.085 56.400 -0.131 0.000 0.915 112 E CB 1.243 30.916 29.700 -0.044 0.000 1.141 112 E HN 0.173 nan 8.360 nan 0.000 0.433 113 T N 0.160 114.694 114.554 -0.034 0.000 2.906 113 T HA 0.563 4.912 4.350 -0.000 0.000 0.295 113 T C -1.159 173.593 174.700 0.086 0.000 1.075 113 T CA -0.713 61.401 62.100 0.023 0.000 1.005 113 T CB 0.714 69.591 68.868 0.016 0.000 1.136 113 T HN 0.174 nan 8.240 nan 0.000 0.498 114 I N 4.071 124.715 120.570 0.124 0.000 2.418 114 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 114 I C -0.290 175.967 176.117 0.234 0.000 1.008 114 I CA -0.854 60.568 61.300 0.203 0.000 1.104 114 I CB 1.534 39.625 38.000 0.152 0.000 1.264 114 I HN 0.658 nan 8.210 nan 0.000 0.438 115 I N 6.547 127.266 120.570 0.248 0.000 2.315 115 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 115 I C 0.162 176.488 176.117 0.348 0.000 1.006 115 I CA -0.166 61.289 61.300 0.258 0.000 1.265 115 I CB 1.205 39.261 38.000 0.093 0.000 1.387 115 I HN 0.451 nan 8.210 nan 0.000 0.475 116 M N 6.407 126.231 119.600 0.374 0.000 2.125 116 M HA 0.314 4.794 4.480 -0.000 0.000 0.321 116 M C -0.507 175.935 176.300 0.238 0.000 0.983 116 M CA -0.226 55.267 55.300 0.321 0.000 0.934 116 M CB 1.412 34.261 32.600 0.415 0.000 1.542 116 M HN 0.561 nan 8.290 nan 0.000 0.424 117 S N 4.565 120.364 115.700 0.165 0.000 2.523 117 S HA 0.573 5.042 4.470 -0.000 0.000 0.275 117 S C -1.015 173.593 174.600 0.014 0.000 1.281 117 S CA -0.632 57.644 58.200 0.127 0.000 1.050 117 S CB 0.606 63.897 63.200 0.152 0.000 0.937 117 S HN 0.686 nan 8.310 nan 0.000 0.492 118 L N 5.665 126.885 121.223 -0.005 0.000 2.376 118 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 118 L C -0.748 176.129 176.870 0.013 0.000 0.987 118 L CA -0.138 54.672 54.840 -0.050 0.000 0.828 118 L CB 1.497 43.431 42.059 -0.208 0.000 1.249 118 L HN 0.684 nan 8.230 nan 0.000 0.409 119 K N 4.007 124.370 120.400 -0.063 0.000 2.371 119 K HA 0.477 4.796 4.320 -0.000 0.000 0.251 119 K C -0.963 175.441 176.600 -0.327 0.000 0.934 119 K CA -0.802 55.371 56.287 -0.189 0.000 0.798 119 K CB 1.537 33.892 32.500 -0.242 0.000 1.204 119 K HN 0.690 nan 8.250 nan 0.000 0.427 120 K N 2.671 122.650 120.400 -0.702 0.000 2.363 120 K HA 0.034 4.354 4.320 -0.000 0.000 0.289 120 K C 0.220 176.587 176.600 -0.389 0.000 1.063 120 K CA -0.093 55.653 56.287 -0.903 0.000 0.967 120 K CB 1.219 33.052 32.500 -1.111 0.000 0.987 120 K HN 0.522 nan 8.250 nan 0.000 0.473 121 E N 2.952 123.028 120.200 -0.207 0.000 2.364 121 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 121 E C -0.995 175.621 176.600 0.027 0.000 0.990 121 E CA 0.438 56.798 56.400 -0.068 0.000 0.886 121 E CB 0.275 29.991 29.700 0.027 0.000 0.866 121 E HN 0.664 nan 8.360 nan 0.000 0.493 122 Y N -0.536 119.644 120.300 -0.200 0.000 2.609 122 Y HA 0.380 4.929 4.550 -0.000 0.000 0.336 122 Y C -1.143 174.646 175.900 -0.185 0.000 1.129 122 Y CA -1.437 56.544 58.100 -0.200 0.000 1.040 122 Y CB 1.391 39.669 38.460 -0.303 0.000 1.310 122 Y HN -0.195 nan 8.280 nan 0.000 0.460 123 E N 1.971 121.816 120.200 -0.590 0.000 2.398 123 E HA 0.120 4.470 4.350 -0.000 0.000 0.263 123 E C -0.991 175.509 176.600 -0.168 0.000 1.046 123 E CA 0.114 56.301 56.400 -0.355 0.000 0.908 123 E CB 0.365 29.822 29.700 -0.406 0.000 0.963 123 E HN 0.412 nan 8.360 nan 0.000 0.431 124 D N 2.945 123.293 120.400 -0.087 0.000 2.472 124 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 124 D C 0.331 176.618 176.300 -0.021 0.000 1.141 124 D CA 0.528 54.518 54.000 -0.016 0.000 0.875 124 D CB 0.316 41.119 40.800 0.005 0.000 1.192 124 D HN 0.479 nan 8.370 nan 0.000 0.450 125 M N 1.485 121.086 119.600 0.001 0.000 2.252 125 M HA -0.064 4.416 4.480 -0.000 0.000 0.333 125 M C 1.747 178.044 176.300 -0.006 0.000 1.111 125 M CA 0.124 55.424 55.300 0.001 0.000 1.140 125 M CB 0.673 33.274 32.600 0.001 0.000 1.538 125 M HN 0.375 nan 8.290 nan 0.000 0.448 126 K N 1.535 121.930 120.400 -0.008 0.000 2.152 126 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 126 K C 1.398 177.994 176.600 -0.007 0.000 1.048 126 K CA 1.821 58.102 56.287 -0.010 0.000 0.933 126 K CB -0.540 31.955 32.500 -0.010 0.000 0.721 126 K HN 0.882 nan 8.250 nan 0.000 0.447 127 G N 0.602 109.399 108.800 -0.005 0.000 2.920 127 G HA2 0.147 4.107 3.960 -0.000 0.000 0.208 127 G HA3 0.147 4.107 3.960 -0.000 0.000 0.208 127 G C 0.254 175.152 174.900 -0.002 0.000 1.159 127 G CA 0.055 45.152 45.100 -0.004 0.000 0.784 127 G HN 0.505 nan 8.290 nan 0.000 0.535 128 A N 0.418 123.238 122.820 -0.000 0.000 2.454 128 A HA 0.452 4.772 4.320 -0.000 0.000 0.260 128 A C 1.012 178.598 177.584 0.004 0.000 1.106 128 A CA -0.144 51.895 52.037 0.003 0.000 0.780 128 A CB 0.407 19.413 19.000 0.010 0.000 1.044 128 A HN 0.404 nan 8.150 nan 0.000 0.498 129 E N 2.427 122.628 120.200 0.003 0.000 2.250 129 E HA 0.051 4.400 4.350 -0.000 0.000 0.192 129 E C 1.167 177.771 176.600 0.007 0.000 0.986 129 E CA 0.525 56.926 56.400 0.003 0.000 0.849 129 E CB 0.249 29.949 29.700 -0.000 0.000 0.797 129 E HN 0.780 nan 8.360 nan 0.000 0.482 130 G N 1.126 109.931 108.800 0.008 0.000 2.511 130 G HA2 0.295 4.255 3.960 -0.000 0.000 0.316 130 G HA3 0.295 4.255 3.960 -0.000 0.000 0.316 130 G C -0.134 174.781 174.900 0.026 0.000 1.210 130 G CA -0.443 44.665 45.100 0.013 0.000 0.969 130 G HN 0.123 nan 8.290 nan 0.000 0.492 131 S N -0.823 114.899 115.700 0.038 0.000 2.652 131 S HA 0.269 4.738 4.470 -0.000 0.000 0.270 131 S C 1.077 175.728 174.600 0.085 0.000 1.243 131 S CA -0.461 57.781 58.200 0.069 0.000 0.999 131 S CB 1.136 64.383 63.200 0.079 0.000 0.973 131 S HN 0.585 nan 8.310 nan 0.000 0.544 132 F N 2.030 121.951 119.950 -0.048 0.000 2.154 132 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 132 F C 2.570 178.283 175.800 -0.144 0.000 1.087 132 F CA 2.223 60.164 58.000 -0.097 0.000 1.274 132 F CB -0.470 38.453 39.000 -0.129 0.000 1.009 132 F HN 0.770 nan 8.300 nan 0.000 0.485 133 S N -0.604 115.156 115.700 0.101 0.000 2.388 133 S HA -0.142 4.327 4.470 -0.000 0.000 0.223 133 S C 2.231 176.836 174.600 0.009 0.000 1.034 133 S CA 0.824 59.016 58.200 -0.012 0.000 0.963 133 S CB -1.100 62.248 63.200 0.247 0.000 0.827 133 S HN 0.523 nan 8.310 nan 0.000 0.481 134 S N 1.650 117.372 115.700 0.037 0.000 2.382 134 S HA -0.126 4.343 4.470 -0.000 0.000 0.228 134 S C 1.912 176.504 174.600 -0.014 0.000 1.027 134 S CA 1.652 59.866 58.200 0.023 0.000 0.991 134 S CB -1.629 61.589 63.200 0.030 0.000 0.823 134 S HN 0.581 nan 8.310 nan 0.000 0.469 135 T N 1.880 116.415 114.554 -0.032 0.000 2.737 135 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 135 T C 1.315 176.024 174.700 0.015 0.000 1.038 135 T CA 1.348 63.431 62.100 -0.027 0.000 1.144 135 T CB -0.650 68.192 68.868 -0.043 0.000 0.866 135 T HN 0.459 nan 8.240 nan 0.000 0.434 136 F N 2.355 122.148 119.950 -0.262 0.000 2.065 136 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 136 F C 2.195 177.977 175.800 -0.031 0.000 1.112 136 F CA 1.552 59.405 58.000 -0.244 0.000 1.212 136 F CB -0.466 38.127 39.000 -0.679 0.000 0.975 136 F HN 0.209 nan 8.300 nan 0.000 0.476 137 E N -0.029 119.982 120.200 -0.316 0.000 2.107 137 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 137 E C 2.151 178.671 176.600 -0.132 0.000 0.982 137 E CA 1.171 57.403 56.400 -0.281 0.000 0.809 137 E CB -0.150 29.540 29.700 -0.017 0.000 0.756 137 E HN 0.476 nan 8.360 nan 0.000 0.459 138 K N 0.403 120.753 120.400 -0.084 0.000 2.116 138 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 138 K C 1.529 178.072 176.600 -0.095 0.000 1.052 138 K CA 0.810 57.059 56.287 -0.063 0.000 0.952 138 K CB 0.086 32.560 32.500 -0.042 0.000 0.729 138 K HN -0.002 nan 8.250 nan 0.000 0.446 139 N N -0.839 117.794 118.700 -0.112 0.000 2.356 139 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 139 N C 0.751 176.040 175.510 -0.370 0.000 1.075 139 N CA 0.798 53.705 53.050 -0.239 0.000 0.889 139 N CB 0.377 38.687 38.487 -0.295 0.000 0.999 139 N HN 0.210 nan 8.380 nan 0.000 0.464 140 Y N -1.879 118.329 120.300 -0.153 0.000 2.921 140 Y HA 0.220 4.770 4.550 -0.000 0.000 0.246 140 Y C 1.506 177.328 175.900 -0.130 0.000 1.030 140 Y CA -0.546 57.517 58.100 -0.062 0.000 1.338 140 Y CB -0.421 38.042 38.460 0.004 0.000 1.493 140 Y HN -0.192 nan 8.280 nan 0.000 0.452 141 F N 0.607 120.117 119.950 -0.733 0.000 2.202 141 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 141 F C 2.288 177.962 175.800 -0.211 0.000 1.082 141 F CA 0.860 58.328 58.000 -0.886 0.000 1.313 141 F CB -0.586 37.776 39.000 -1.063 0.000 1.024 141 F HN -0.080 nan 8.300 nan 0.000 0.495 142 V N 0.202 120.036 119.914 -0.134 0.000 2.688 142 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 142 V C 0.874 176.946 176.094 -0.037 0.000 1.084 142 V CA 1.471 63.702 62.300 -0.114 0.000 1.103 142 V CB -0.760 31.021 31.823 -0.070 0.000 0.688 142 V HN 0.208 nan 8.190 nan 0.000 0.480 143 D N 0.677 121.133 120.400 0.094 0.000 2.493 143 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 143 D C -1.512 174.834 176.300 0.077 0.000 1.142 143 D CA -1.157 52.913 54.000 0.118 0.000 0.872 143 D CB 1.553 42.483 40.800 0.217 0.000 1.173 143 D HN 0.257 nan 8.370 nan 0.000 0.467 144 P HA -0.089 nan 4.420 nan 0.000 0.239 144 P C 1.575 178.848 177.300 -0.046 0.000 1.184 144 P CA 0.082 63.166 63.100 -0.028 0.000 0.760 144 P CB 0.250 31.930 31.700 -0.033 0.000 0.884 145 I N -0.725 119.791 120.570 -0.090 0.000 2.361 145 I HA -0.100 4.070 4.170 -0.000 0.000 0.251 145 I C 0.570 176.555 176.117 -0.220 0.000 1.133 145 I CA 0.688 61.870 61.300 -0.198 0.000 1.413 145 I CB -0.614 37.199 38.000 -0.311 0.000 1.073 145 I HN -0.285 nan 8.210 nan 0.000 0.424 146 F N 1.148 121.094 119.950 -0.007 0.000 2.438 146 F HA 0.259 4.786 4.527 -0.000 0.000 0.360 146 F C 0.248 176.008 175.800 -0.066 0.000 1.118 146 F CA -0.791 57.221 58.000 0.021 0.000 1.164 146 F CB 0.220 39.208 39.000 -0.020 0.000 1.131 146 F HN -0.181 nan 8.300 nan 0.000 0.527 147 L N 5.823 127.153 121.223 0.178 0.000 2.559 147 L HA 0.049 4.388 4.340 -0.000 0.000 0.274 147 L C 0.745 177.687 176.870 0.121 0.000 1.205 147 L CA 0.474 55.381 54.840 0.112 0.000 0.907 147 L CB 0.247 42.373 42.059 0.110 0.000 1.153 147 L HN 0.465 nan 8.230 nan 0.000 0.490 148 K N 2.527 122.952 120.400 0.041 0.000 2.387 148 K HA 0.189 4.509 4.320 -0.000 0.000 0.203 148 K C 0.405 177.051 176.600 0.076 0.000 1.030 148 K CA 0.348 56.662 56.287 0.044 0.000 1.099 148 K CB -0.080 32.385 32.500 -0.058 0.000 0.863 148 K HN 0.799 nan 8.250 nan 0.000 0.529 149 T N -1.983 112.607 114.554 0.061 0.000 2.862 149 T HA 0.497 4.847 4.350 -0.000 0.000 0.276 149 T C 0.410 175.133 174.700 0.039 0.000 0.974 149 T CA -0.546 61.582 62.100 0.048 0.000 0.966 149 T CB 2.161 71.048 68.868 0.032 0.000 1.072 149 T HN 0.015 nan 8.240 nan 0.000 0.538 150 E N -0.783 119.432 120.200 0.026 0.000 4.039 150 E HA 0.571 4.921 4.350 -0.000 0.000 0.144 150 E C 0.690 177.295 176.600 0.009 0.000 1.036 150 E CA -0.732 55.671 56.400 0.004 0.000 0.882 150 E CB 0.101 29.827 29.700 0.043 0.000 1.874 150 E HN 1.066 nan 8.360 nan 0.000 0.392 151 G N 1.793 110.615 108.800 0.036 0.000 2.569 151 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.259 151 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.259 151 G C -0.280 174.666 174.900 0.077 0.000 1.263 151 G CA 0.277 45.409 45.100 0.053 0.000 0.928 151 G HN 0.552 nan 8.290 nan 0.000 0.572 152 N N 0.457 119.211 118.700 0.092 0.000 2.968 152 N HA 0.325 5.065 4.740 -0.000 0.000 0.271 152 N C 0.396 175.992 175.510 0.143 0.000 1.174 152 N CA -0.721 52.414 53.050 0.142 0.000 1.096 152 N CB -0.350 38.204 38.487 0.112 0.000 1.403 152 N HN 0.448 nan 8.380 nan 0.000 0.522 153 I N 2.543 123.187 120.570 0.123 0.000 2.906 153 I HA -0.190 3.980 4.170 -0.000 0.000 0.301 153 I C 0.737 176.946 176.117 0.154 0.000 1.221 153 I CA 0.943 62.289 61.300 0.078 0.000 1.435 153 I CB 0.128 38.091 38.000 -0.063 0.000 1.345 153 I HN 0.239 nan 8.210 nan 0.000 0.558 154 K N 5.196 125.661 120.400 0.109 0.000 2.098 154 K HA 0.217 4.537 4.320 -0.000 0.000 0.261 154 K C 0.911 177.571 176.600 0.101 0.000 0.987 154 K CA -0.869 55.484 56.287 0.111 0.000 0.916 154 K CB 1.240 33.788 32.500 0.079 0.000 1.039 154 K HN 0.388 nan 8.250 nan 0.000 0.455 155 L N 2.895 124.179 121.223 0.101 0.000 2.043 155 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 155 L C 1.884 178.778 176.870 0.040 0.000 1.075 155 L CA 2.323 57.205 54.840 0.070 0.000 0.752 155 L CB -1.005 41.090 42.059 0.060 0.000 0.891 155 L HN 0.949 nan 8.230 nan 0.000 0.432 156 G N -1.184 107.639 108.800 0.039 0.000 2.442 156 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 156 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 156 G C 1.266 176.178 174.900 0.020 0.000 1.141 156 G CA 0.955 46.069 45.100 0.024 0.000 0.763 156 G HN 0.483 nan 8.290 nan 0.000 0.554 157 D N 0.575 120.994 120.400 0.031 0.000 2.234 157 D HA 0.096 4.735 4.640 -0.000 0.000 0.205 157 D C 2.668 178.984 176.300 0.028 0.000 0.962 157 D CA 0.926 54.943 54.000 0.028 0.000 0.855 157 D CB -0.084 40.736 40.800 0.034 0.000 0.951 157 D HN 0.344 nan 8.370 nan 0.000 0.500 158 A N 0.917 123.759 122.820 0.037 0.000 2.021 158 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 158 A C 1.172 178.765 177.584 0.015 0.000 1.163 158 A CA 0.105 52.167 52.037 0.042 0.000 0.676 158 A CB -0.105 18.934 19.000 0.066 0.000 0.818 158 A HN 0.060 nan 8.150 nan 0.000 0.453 159 R N -0.692 119.806 120.500 -0.003 0.000 2.585 159 R HA 0.285 4.625 4.340 -0.000 0.000 0.275 159 R C 1.201 177.479 176.300 -0.035 0.000 1.018 159 R CA 0.710 56.792 56.100 -0.030 0.000 1.072 159 R CB -0.141 30.135 30.300 -0.039 0.000 0.953 159 R HN 0.692 nan 8.270 nan 0.000 0.419 160 G N 1.683 110.452 108.800 -0.052 0.000 2.162 160 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 160 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 160 G C -0.083 174.783 174.900 -0.057 0.000 0.976 160 G CA 0.541 45.602 45.100 -0.064 0.000 0.655 160 G HN 0.539 nan 8.290 nan 0.000 0.533 161 K N -0.619 119.761 120.400 -0.034 0.000 2.433 161 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 161 K C -0.416 176.179 176.600 -0.009 0.000 1.015 161 K CA -1.205 55.060 56.287 -0.037 0.000 0.860 161 K CB 1.728 34.225 32.500 -0.006 0.000 1.359 161 K HN -0.006 nan 8.250 nan 0.000 0.452 162 I N 2.273 122.821 120.570 -0.036 0.000 2.336 162 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 162 I C -0.247 176.029 176.117 0.266 0.000 0.991 162 I CA -0.706 60.635 61.300 0.067 0.000 1.227 162 I CB 1.402 39.344 38.000 -0.097 0.000 1.366 162 I HN 0.242 nan 8.210 nan 0.000 0.466 163 V N 6.979 127.075 119.914 0.303 0.000 2.347 163 V HA 0.256 4.376 4.120 -0.000 0.000 0.280 163 V C 0.060 176.412 176.094 0.431 0.000 1.021 163 V CA -0.803 61.699 62.300 0.336 0.000 0.847 163 V CB 1.750 33.724 31.823 0.252 0.000 0.990 163 V HN 0.448 nan 8.190 nan 0.000 0.444 164 L N 5.949 127.460 121.223 0.480 0.000 2.380 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 164 L C -0.305 176.809 176.870 0.407 0.000 1.138 164 L CA 0.357 55.453 54.840 0.428 0.000 0.832 164 L CB 0.773 43.052 42.059 0.367 0.000 1.124 164 L HN 0.650 nan 8.230 nan 0.000 0.454 165 L N 6.019 127.472 121.223 0.383 0.000 2.297 165 L HA 0.376 4.716 4.340 -0.000 0.000 0.277 165 L C -0.309 176.671 176.870 0.184 0.000 1.040 165 L CA -0.591 54.494 54.840 0.409 0.000 0.867 165 L CB 0.165 42.495 42.059 0.453 0.000 1.244 165 L HN 0.667 nan 8.230 nan 0.000 0.433 166 K N 4.682 125.124 120.400 0.070 0.000 2.379 166 K HA 0.209 4.529 4.320 -0.000 0.000 0.284 166 K C 0.182 176.620 176.600 -0.270 0.000 1.044 166 K CA 0.038 56.181 56.287 -0.240 0.000 0.974 166 K CB 0.857 33.044 32.500 -0.522 0.000 0.962 166 K HN 0.547 nan 8.250 nan 0.000 0.474 167 R N 2.685 123.029 120.500 -0.260 0.000 2.662 167 R HA 0.104 4.444 4.340 -0.000 0.000 0.396 167 R C -0.965 175.199 176.300 -0.226 0.000 1.096 167 R CA -0.379 55.540 56.100 -0.300 0.000 1.081 167 R CB 0.304 30.385 30.300 -0.365 0.000 1.382 167 R HN 0.566 nan 8.270 nan 0.000 0.580 168 Y N -1.732 118.466 120.300 -0.171 0.000 2.499 168 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 168 Y C 0.027 175.883 175.900 -0.073 0.000 0.987 168 Y CA -1.687 56.315 58.100 -0.164 0.000 1.044 168 Y CB 0.922 39.324 38.460 -0.097 0.000 1.245 168 Y HN -0.083 nan 8.280 nan 0.000 0.461 169 S N 0.490 116.232 115.700 0.070 0.000 2.603 169 S HA 0.542 5.012 4.470 -0.000 0.000 0.268 169 S C 0.949 175.644 174.600 0.157 0.000 1.317 169 S CA -0.067 58.165 58.200 0.053 0.000 1.012 169 S CB 0.669 63.883 63.200 0.023 0.000 0.926 169 S HN 2.215 nan 8.310 nan 0.000 0.539 170 G N 0.205 109.070 108.800 0.109 0.000 2.147 170 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 170 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 170 G C 0.122 175.134 174.900 0.186 0.000 1.005 170 G CA 0.178 45.359 45.100 0.134 0.000 0.713 170 G HN 1.374 nan 8.290 nan 0.000 0.515 171 S N -0.468 115.339 115.700 0.178 0.000 2.560 171 S HA 0.345 4.815 4.470 -0.000 0.000 0.284 171 S C 1.161 175.847 174.600 0.145 0.000 1.327 171 S CA 0.591 58.920 58.200 0.214 0.000 1.055 171 S CB 0.547 63.797 63.200 0.084 0.000 0.868 171 S HN 0.406 nan 8.310 nan 0.000 0.506 172 N N 2.006 120.799 118.700 0.154 0.000 2.160 172 N HA 0.117 4.857 4.740 -0.000 0.000 0.226 172 N C -1.122 174.468 175.510 0.133 0.000 1.256 172 N CA 0.002 53.124 53.050 0.120 0.000 0.890 172 N CB 0.406 38.952 38.487 0.098 0.000 1.116 172 N HN 0.609 nan 8.380 nan 0.000 0.517 173 E N 0.750 121.060 120.200 0.182 0.000 2.224 173 E HA 0.261 4.610 4.350 -0.000 0.000 0.265 173 E C -0.692 176.081 176.600 0.289 0.000 0.878 173 E CA -0.367 56.176 56.400 0.239 0.000 0.759 173 E CB 2.176 32.086 29.700 0.350 0.000 1.164 173 E HN -0.085 nan 8.360 nan 0.000 0.414 174 S N 0.926 116.759 115.700 0.220 0.000 2.558 174 S HA 0.485 4.955 4.470 -0.000 0.000 0.288 174 S C 0.382 175.167 174.600 0.308 0.000 1.318 174 S CA 0.589 58.910 58.200 0.203 0.000 1.056 174 S CB 0.515 63.792 63.200 0.129 0.000 0.853 174 S HN 0.715 nan 8.310 nan 0.000 0.505 175 G N 0.618 109.588 108.800 0.284 0.000 2.312 175 G HA2 0.528 4.488 3.960 -0.000 0.000 0.322 175 G HA3 0.528 4.488 3.960 -0.000 0.000 0.322 175 G C -0.198 174.888 174.900 0.309 0.000 1.645 175 G CA -0.132 45.178 45.100 0.349 0.000 0.919 175 G HN 1.423 nan 8.290 nan 0.000 0.699 176 G N 0.161 109.069 108.800 0.182 0.000 2.642 176 G HA2 0.122 4.082 3.960 -0.000 0.000 0.231 176 G HA3 0.122 4.082 3.960 -0.000 0.000 0.231 176 G C -0.317 174.566 174.900 -0.028 0.000 1.338 176 G CA 0.124 45.270 45.100 0.077 0.000 0.883 176 G HN 1.724 nan 8.290 nan 0.000 0.570 177 Y N 1.854 122.300 120.300 0.242 0.000 2.350 177 Y HA 0.385 4.935 4.550 -0.000 0.000 0.340 177 Y C 1.400 177.418 175.900 0.196 0.000 1.006 177 Y CA -0.166 58.076 58.100 0.237 0.000 1.166 177 Y CB 0.402 39.049 38.460 0.312 0.000 1.168 177 Y HN 0.589 nan 8.280 nan 0.000 0.502 178 N N 2.154 121.039 118.700 0.308 0.000 2.292 178 N HA -0.171 4.569 4.740 -0.000 0.000 0.242 178 N C -0.141 175.501 175.510 0.221 0.000 1.243 178 N CA -0.109 53.063 53.050 0.203 0.000 0.851 178 N CB 0.244 38.851 38.487 0.199 0.000 1.093 178 N HN 0.594 nan 8.380 nan 0.000 0.450 179 N N 1.285 119.998 118.700 0.021 0.000 2.412 179 N HA 0.058 4.798 4.740 -0.000 0.000 0.254 179 N C -1.397 174.187 175.510 0.124 0.000 1.232 179 N CA 0.315 53.324 53.050 -0.069 0.000 0.880 179 N CB 0.166 38.548 38.487 -0.176 0.000 1.076 179 N HN 0.358 nan 8.380 nan 0.000 0.458 180 F N 2.502 122.547 119.950 0.158 0.000 2.613 180 F HA 0.393 4.920 4.527 -0.000 0.000 0.314 180 F C 0.901 176.849 175.800 0.247 0.000 1.075 180 F CA -1.251 56.860 58.000 0.186 0.000 0.945 180 F CB 0.196 39.303 39.000 0.179 0.000 1.310 180 F HN 0.404 nan 8.300 nan 0.000 0.467 181 Y N 2.064 122.525 120.300 0.268 0.000 1.931 181 Y HA -0.324 4.226 4.550 -0.000 0.000 0.240 181 Y C 1.027 176.951 175.900 0.041 0.000 1.189 181 Y CA 2.469 60.623 58.100 0.090 0.000 1.059 181 Y CB -0.537 37.942 38.460 0.031 0.000 0.880 181 Y HN 0.751 nan 8.280 nan 0.000 0.507 182 W N 1.560 122.431 121.300 -0.716 0.000 4.604 182 W HA -0.148 4.512 4.660 -0.000 0.000 0.427 182 W C -2.499 173.385 176.519 -1.058 0.000 1.691 182 W CA -0.215 56.551 57.345 -0.965 0.000 0.823 182 W CB -1.788 27.449 29.460 -0.371 0.000 2.911 182 W HN 0.294 nan 8.180 nan 0.000 1.126 183 P HA 0.073 nan 4.420 nan 0.000 0.271 183 P C 0.014 177.217 177.300 -0.162 0.000 1.218 183 P CA 0.271 62.973 63.100 -0.664 0.000 0.780 183 P CB 0.770 32.094 31.700 -0.627 0.000 0.901 184 D N 2.017 122.405 120.400 -0.020 0.000 2.425 184 D HA -0.001 4.639 4.640 -0.000 0.000 0.247 184 D C 0.758 177.102 176.300 0.073 0.000 1.147 184 D CA 0.640 54.717 54.000 0.129 0.000 0.879 184 D CB -0.219 40.645 40.800 0.106 0.000 1.179 184 D HN 0.354 nan 8.370 nan 0.000 0.456 185 N N 1.956 120.721 118.700 0.108 0.000 2.758 185 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 185 N C -1.399 174.075 175.510 -0.059 0.000 1.076 185 N CA 0.814 53.750 53.050 -0.189 0.000 0.696 185 N CB -0.463 37.764 38.487 -0.432 0.000 0.979 185 N HN 0.447 nan 8.380 nan 0.000 0.550 186 E N -1.125 119.119 120.200 0.073 0.000 2.446 186 E HA 0.473 4.823 4.350 -0.000 0.000 0.276 186 E C -0.526 176.156 176.600 0.136 0.000 0.969 186 E CA -0.487 55.969 56.400 0.094 0.000 0.800 186 E CB 1.071 30.839 29.700 0.114 0.000 1.341 186 E HN 0.109 nan 8.360 nan 0.000 0.460 187 T N 1.793 116.392 114.554 0.076 0.000 2.767 187 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 187 T C -0.512 174.227 174.700 0.065 0.000 0.973 187 T CA -0.440 61.652 62.100 -0.013 0.000 0.996 187 T CB -0.199 68.647 68.868 -0.036 0.000 0.927 187 T HN 0.330 nan 8.240 nan 0.000 0.456 188 F N -0.231 119.649 119.950 -0.117 0.000 2.626 188 F HA 0.823 5.350 4.527 -0.000 0.000 0.311 188 F C -0.438 175.284 175.800 -0.130 0.000 1.088 188 F CA -1.145 56.791 58.000 -0.107 0.000 0.949 188 F CB 1.586 40.508 39.000 -0.130 0.000 1.322 188 F HN 0.394 nan 8.300 nan 0.000 0.461 189 T N 0.946 115.548 114.554 0.079 0.000 2.848 189 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 189 T C -0.839 173.879 174.700 0.031 0.000 0.995 189 T CA 0.076 62.142 62.100 -0.056 0.000 0.970 189 T CB 1.129 69.961 68.868 -0.061 0.000 0.976 189 T HN 1.104 nan 8.240 nan 0.000 0.441 190 T N 0.925 115.429 114.554 -0.085 0.000 2.647 190 T HA 0.660 5.009 4.350 -0.000 0.000 0.295 190 T C -0.201 174.375 174.700 -0.207 0.000 1.126 190 T CA -0.886 61.184 62.100 -0.050 0.000 1.040 190 T CB 0.883 69.810 68.868 0.098 0.000 1.472 190 T HN 0.744 nan 8.240 nan 0.000 0.500 191 T N -0.901 113.577 114.554 -0.127 0.000 2.875 191 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 191 T C 0.683 175.303 174.700 -0.132 0.000 0.995 191 T CA -0.639 61.374 62.100 -0.144 0.000 1.060 191 T CB 1.254 70.087 68.868 -0.059 0.000 0.967 191 T HN 0.377 nan 8.240 nan 0.000 0.476 192 V N 2.074 121.900 119.914 -0.147 0.000 2.599 192 V HA 0.231 4.351 4.120 -0.000 0.000 0.237 192 V C 0.801 176.951 176.094 0.093 0.000 1.081 192 V CA 0.820 63.111 62.300 -0.015 0.000 1.107 192 V CB -0.722 31.075 31.823 -0.044 0.000 0.808 192 V HN 1.048 nan 8.190 nan 0.000 0.486 193 N N -1.530 117.205 118.700 0.058 0.000 3.278 193 N HA 0.207 4.947 4.740 -0.000 0.000 0.307 193 N C 0.309 175.838 175.510 0.031 0.000 1.551 193 N CA -0.737 52.353 53.050 0.067 0.000 0.794 193 N CB 0.644 39.189 38.487 0.096 0.000 1.770 193 N HN -0.055 nan 8.380 nan 0.000 0.612 194 Q N -0.912 118.909 119.800 0.034 0.000 2.181 194 Q HA 0.028 4.367 4.340 -0.000 0.000 0.205 194 Q C 0.281 176.288 176.000 0.012 0.000 0.980 194 Q CA 1.436 57.251 55.803 0.020 0.000 0.862 194 Q CB -0.263 28.489 28.738 0.025 0.000 0.905 194 Q HN 0.497 nan 8.270 nan 0.000 0.429 195 N N -0.693 118.021 118.700 0.023 0.000 2.236 195 N HA 0.093 4.833 4.740 -0.000 0.000 0.196 195 N C -0.821 174.692 175.510 0.005 0.000 1.114 195 N CA 0.257 53.319 53.050 0.020 0.000 0.859 195 N CB 1.643 40.154 38.487 0.039 0.000 0.982 195 N HN -0.058 nan 8.380 nan 0.000 0.493 196 V N 2.119 122.022 119.914 -0.018 0.000 2.686 196 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 196 V C -0.452 175.529 176.094 -0.189 0.000 1.065 196 V CA -1.106 61.152 62.300 -0.071 0.000 0.894 196 V CB 2.144 33.978 31.823 0.018 0.000 1.004 196 V HN 0.192 nan 8.190 nan 0.000 0.424 197 N N 2.792 121.290 118.700 -0.337 0.000 2.592 197 N HA 0.841 5.581 4.740 -0.000 0.000 0.292 197 N C -1.524 173.540 175.510 -0.744 0.000 1.260 197 N CA -0.776 51.962 53.050 -0.520 0.000 0.910 197 N CB 2.954 41.126 38.487 -0.524 0.000 1.257 197 N HN 0.442 nan 8.380 nan 0.000 0.569 198 V N -0.186 119.241 119.914 -0.812 0.000 2.891 198 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 198 V C -1.421 174.263 176.094 -0.684 0.000 1.171 198 V CA -0.190 61.627 62.300 -0.805 0.000 0.943 198 V CB 2.109 33.366 31.823 -0.942 0.000 1.037 198 V HN 0.877 nan 8.190 nan 0.000 0.427 199 T N 5.671 119.864 114.554 -0.601 0.000 2.807 199 T HA 0.708 5.058 4.350 -0.000 0.000 0.279 199 T C -0.847 173.524 174.700 -0.548 0.000 0.993 199 T CA -0.389 61.421 62.100 -0.483 0.000 0.970 199 T CB 1.542 70.264 68.868 -0.242 0.000 0.950 199 T HN 0.605 nan 8.240 nan 0.000 0.441 200 V N 3.748 123.167 119.914 -0.825 0.000 2.487 200 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 200 V C -0.292 175.485 176.094 -0.528 0.000 1.028 200 V CA -0.889 60.961 62.300 -0.751 0.000 0.860 200 V CB 1.879 32.910 31.823 -1.321 0.000 0.991 200 V HN 0.728 nan 8.190 nan 0.000 0.427 201 Q N 3.503 123.213 119.800 -0.149 0.000 2.398 201 Q HA 0.320 4.659 4.340 -0.000 0.000 0.251 201 Q C -1.279 174.794 176.000 0.121 0.000 0.999 201 Q CA -0.092 55.691 55.803 -0.033 0.000 0.874 201 Q CB 1.392 30.135 28.738 0.008 0.000 1.215 201 Q HN 0.835 nan 8.270 nan 0.000 0.470 202 D N 3.797 124.238 120.400 0.068 0.000 2.938 202 D HA 0.166 4.806 4.640 -0.000 0.000 0.369 202 D C -0.918 175.447 176.300 0.108 0.000 1.301 202 D CA -0.215 53.832 54.000 0.078 0.000 0.805 202 D CB 0.255 41.099 40.800 0.074 0.000 1.161 202 D HN 0.342 nan 8.370 nan 0.000 0.474 203 K N 2.026 122.452 120.400 0.043 0.000 2.142 203 K HA 0.156 4.476 4.320 -0.000 0.000 0.250 203 K C -0.232 176.339 176.600 -0.048 0.000 1.148 203 K CA -0.634 55.622 56.287 -0.051 0.000 1.040 203 K CB -0.152 32.310 32.500 -0.063 0.000 1.569 203 K HN 0.319 nan 8.250 nan 0.000 0.361 204 Y N -0.546 119.740 120.300 -0.023 0.000 2.304 204 Y HA 0.208 4.758 4.550 -0.000 0.000 0.327 204 Y C 0.462 176.368 175.900 0.009 0.000 1.209 204 Y CA -1.473 56.617 58.100 -0.016 0.000 1.299 204 Y CB 0.739 39.197 38.460 -0.004 0.000 1.249 204 Y HN 0.447 nan 8.280 nan 0.000 0.519 205 K N 0.553 120.970 120.400 0.028 0.000 3.181 205 K HA -0.110 4.210 4.320 -0.000 0.000 0.269 205 K C -1.604 174.923 176.600 -0.121 0.000 1.097 205 K CA 0.812 57.070 56.287 -0.050 0.000 0.783 205 K CB -1.573 30.864 32.500 -0.105 0.000 1.267 205 K HN 0.913 nan 8.250 nan 0.000 0.484 206 V N -1.450 118.406 119.914 -0.096 0.000 3.155 206 V HA 0.699 4.819 4.120 -0.000 0.000 0.313 206 V C 0.247 176.304 176.094 -0.062 0.000 1.162 206 V CA -0.662 61.591 62.300 -0.078 0.000 1.048 206 V CB 1.738 33.508 31.823 -0.088 0.000 1.092 206 V HN 0.441 nan 8.190 nan 0.000 0.447 207 N N -0.438 118.243 118.700 -0.031 0.000 2.381 207 N HA 0.151 4.891 4.740 -0.000 0.000 0.254 207 N C 0.606 176.113 175.510 -0.006 0.000 1.264 207 N CA -0.027 53.028 53.050 0.009 0.000 0.942 207 N CB 0.151 38.667 38.487 0.048 0.000 1.190 207 N HN 0.877 nan 8.380 nan 0.000 0.495 208 Y N -0.126 120.125 120.300 -0.081 0.000 2.114 208 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 208 Y C 1.416 177.281 175.900 -0.059 0.000 1.165 208 Y CA 2.133 60.179 58.100 -0.090 0.000 1.148 208 Y CB -0.102 38.374 38.460 0.027 0.000 0.972 208 Y HN 0.615 nan 8.280 nan 0.000 0.504 209 D N -0.258 120.179 120.400 0.061 0.000 2.117 209 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 209 D C 1.845 178.088 176.300 -0.094 0.000 0.982 209 D CA 1.683 55.672 54.000 -0.018 0.000 0.828 209 D CB -0.074 40.764 40.800 0.064 0.000 0.967 209 D HN 0.625 nan 8.370 nan 0.000 0.464 210 E N 1.000 121.158 120.200 -0.070 0.000 2.118 210 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 210 E C 1.986 178.515 176.600 -0.117 0.000 0.992 210 E CA 0.845 57.199 56.400 -0.077 0.000 0.804 210 E CB 0.019 29.684 29.700 -0.058 0.000 0.741 210 E HN -0.006 nan 8.360 nan 0.000 0.458 211 K N 1.335 121.634 120.400 -0.168 0.000 2.002 211 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 211 K C 2.013 178.486 176.600 -0.211 0.000 1.048 211 K CA 1.212 57.384 56.287 -0.191 0.000 0.930 211 K CB -0.564 31.786 32.500 -0.250 0.000 0.714 211 K HN -0.015 nan 8.250 nan 0.000 0.438 212 V N 1.230 120.953 119.914 -0.318 0.000 2.343 212 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 212 V C 2.433 178.432 176.094 -0.159 0.000 1.051 212 V CA 2.244 64.376 62.300 -0.281 0.000 1.036 212 V CB -0.566 31.025 31.823 -0.387 0.000 0.654 212 V HN 0.472 nan 8.190 nan 0.000 0.451 213 K N 0.376 120.697 120.400 -0.132 0.000 2.057 213 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 213 K C 2.237 178.792 176.600 -0.075 0.000 1.049 213 K CA 1.940 58.175 56.287 -0.086 0.000 0.931 213 K CB -0.321 32.139 32.500 -0.066 0.000 0.714 213 K HN 0.402 nan 8.250 nan 0.000 0.440 214 S N 0.820 116.474 115.700 -0.077 0.000 2.368 214 S HA -0.088 4.381 4.470 -0.000 0.000 0.225 214 S C 1.866 176.434 174.600 -0.053 0.000 1.030 214 S CA 1.462 59.627 58.200 -0.059 0.000 0.999 214 S CB -0.338 62.829 63.200 -0.054 0.000 0.844 214 S HN 0.286 nan 8.310 nan 0.000 0.459 215 I N 1.479 122.011 120.570 -0.062 0.000 2.127 215 I HA -0.282 3.887 4.170 -0.000 0.000 0.241 215 I C 2.408 178.490 176.117 -0.059 0.000 1.075 215 I CA 1.437 62.706 61.300 -0.051 0.000 1.334 215 I CB -0.312 37.652 38.000 -0.061 0.000 1.040 215 I HN 0.225 nan 8.210 nan 0.000 0.405 216 K N 0.382 120.740 120.400 -0.069 0.000 2.057 216 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 216 K C 1.798 178.357 176.600 -0.070 0.000 1.050 216 K CA 1.563 57.810 56.287 -0.068 0.000 0.935 216 K CB -0.219 32.242 32.500 -0.065 0.000 0.715 216 K HN 0.225 nan 8.250 nan 0.000 0.439 217 D N 0.272 120.634 120.400 -0.063 0.000 2.106 217 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 217 D C 1.889 178.146 176.300 -0.071 0.000 0.997 217 D CA 1.565 55.529 54.000 -0.061 0.000 0.834 217 D CB -0.485 40.285 40.800 -0.049 0.000 0.956 217 D HN 0.137 nan 8.370 nan 0.000 0.448 218 T N 0.412 114.927 114.554 -0.064 0.000 2.821 218 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 218 T C 1.992 176.613 174.700 -0.132 0.000 1.046 218 T CA 0.732 62.792 62.100 -0.067 0.000 1.139 218 T CB -0.138 68.713 68.868 -0.028 0.000 0.871 218 T HN 0.123 nan 8.240 nan 0.000 0.454 219 M N 0.906 120.436 119.600 -0.116 0.000 2.159 219 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 219 M C 1.619 177.812 176.300 -0.177 0.000 1.063 219 M CA 1.520 56.733 55.300 -0.145 0.000 1.110 219 M CB -0.127 32.414 32.600 -0.098 0.000 1.374 219 M HN 0.037 nan 8.290 nan 0.000 0.411 220 D N 0.229 120.544 120.400 -0.141 0.000 2.117 220 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 220 D C 1.794 177.985 176.300 -0.183 0.000 0.987 220 D CA 1.353 55.271 54.000 -0.136 0.000 0.829 220 D CB -0.290 40.453 40.800 -0.096 0.000 0.961 220 D HN 0.485 nan 8.370 nan 0.000 0.460 221 E N -0.353 119.722 120.200 -0.209 0.000 2.085 221 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 221 E C 2.026 178.315 176.600 -0.520 0.000 0.994 221 E CA 1.537 57.777 56.400 -0.266 0.000 0.801 221 E CB -0.018 29.582 29.700 -0.167 0.000 0.743 221 E HN 0.233 nan 8.360 nan 0.000 0.453 222 T N -0.337 113.771 114.554 -0.742 0.000 2.857 222 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 222 T C 1.888 176.305 174.700 -0.472 0.000 1.048 222 T CA 0.966 62.462 62.100 -1.007 0.000 1.139 222 T CB -0.052 68.120 68.868 -1.161 0.000 0.874 222 T HN 0.042 nan 8.240 nan 0.000 0.455 223 M N 1.202 120.621 119.600 -0.300 0.000 2.117 223 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 223 M C 2.042 178.250 176.300 -0.153 0.000 1.065 223 M CA 1.528 56.720 55.300 -0.180 0.000 1.114 223 M CB -0.420 32.101 32.600 -0.133 0.000 1.361 223 M HN 0.222 nan 8.290 nan 0.000 0.408 224 N N 0.294 118.894 118.700 -0.165 0.000 2.512 224 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 224 N C 0.458 175.900 175.510 -0.114 0.000 1.073 224 N CA 0.797 53.776 53.050 -0.118 0.000 0.911 224 N CB -0.384 38.041 38.487 -0.103 0.000 0.964 224 N HN 0.460 nan 8.380 nan 0.000 0.447 225 N N 0.175 118.775 118.700 -0.167 0.000 2.535 225 N HA 0.047 4.786 4.740 -0.000 0.000 0.294 225 N C 0.707 176.161 175.510 -0.093 0.000 1.408 225 N CA -0.156 52.820 53.050 -0.123 0.000 0.927 225 N CB 0.284 38.684 38.487 -0.146 0.000 1.276 225 N HN 0.047 nan 8.380 nan 0.000 0.505 226 S N -0.591 115.062 115.700 -0.079 0.000 2.447 226 S HA -0.046 4.424 4.470 -0.000 0.000 0.233 226 S C 1.238 175.839 174.600 0.001 0.000 1.006 226 S CA 0.855 59.028 58.200 -0.045 0.000 0.957 226 S CB 0.081 63.257 63.200 -0.040 0.000 0.773 226 S HN 0.221 nan 8.310 nan 0.000 0.507 227 E N 1.269 121.473 120.200 0.006 0.000 2.463 227 E HA 0.246 4.596 4.350 -0.000 0.000 0.193 227 E C -0.497 176.128 176.600 0.042 0.000 1.041 227 E CA -0.079 56.337 56.400 0.026 0.000 0.879 227 E CB 0.018 29.730 29.700 0.020 0.000 0.997 227 E HN 0.423 nan 8.360 nan 0.000 0.478 228 D N 0.379 120.809 120.400 0.050 0.000 2.402 228 D HA 0.006 4.646 4.640 -0.000 0.000 0.235 228 D C 0.452 176.812 176.300 0.100 0.000 1.226 228 D CA -0.108 53.938 54.000 0.078 0.000 0.918 228 D CB 0.514 41.367 40.800 0.089 0.000 1.043 228 D HN -0.019 nan 8.370 nan 0.000 0.506 229 L N 3.402 124.675 121.223 0.084 0.000 2.418 229 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 229 L C 1.388 178.310 176.870 0.087 0.000 1.125 229 L CA 0.638 55.532 54.840 0.089 0.000 0.835 229 L CB -0.556 41.550 42.059 0.080 0.000 0.953 229 L HN 0.434 nan 8.230 nan 0.000 0.454 230 N N -1.608 117.135 118.700 0.072 0.000 2.328 230 N HA -0.010 4.730 4.740 -0.000 0.000 0.247 230 N C -0.265 175.235 175.510 -0.017 0.000 1.165 230 N CA -0.208 52.864 53.050 0.038 0.000 0.873 230 N CB -0.455 38.047 38.487 0.026 0.000 1.125 230 N HN 0.360 nan 8.380 nan 0.000 0.513 231 H N 0.052 119.043 119.070 -0.132 0.000 2.800 231 H HA 0.359 4.915 4.556 -0.000 0.000 0.322 231 H C -1.114 173.960 175.328 -0.423 0.000 0.979 231 H CA -0.895 54.974 56.048 -0.299 0.000 1.277 231 H CB 0.897 30.503 29.762 -0.259 0.000 1.484 231 H HN -0.045 nan 8.280 nan 0.000 0.512 232 L N 5.550 126.530 121.223 -0.405 0.000 2.367 232 L HA 0.160 4.500 4.340 -0.000 0.000 0.275 232 L C -1.175 175.306 176.870 -0.650 0.000 1.129 232 L CA 0.247 54.704 54.840 -0.638 0.000 0.839 232 L CB -0.203 41.352 42.059 -0.839 0.000 1.133 232 L HN 0.637 nan 8.230 nan 0.000 0.453 233 Y N 5.275 125.302 120.300 -0.456 0.000 2.326 233 Y HA 0.529 5.078 4.550 -0.000 0.000 0.331 233 Y C -0.428 175.279 175.900 -0.321 0.000 0.962 233 Y CA -0.720 57.192 58.100 -0.313 0.000 1.167 233 Y CB 1.245 39.572 38.460 -0.221 0.000 1.148 233 Y HN 0.327 nan 8.280 nan 0.000 0.463 234 I N 3.809 124.296 120.570 -0.138 0.000 2.389 234 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 234 I C -0.541 175.588 176.117 0.021 0.000 0.999 234 I CA -0.796 60.484 61.300 -0.033 0.000 1.129 234 I CB 1.313 39.324 38.000 0.018 0.000 1.288 234 I HN 0.498 nan 8.210 nan 0.000 0.444 235 N N 6.165 124.869 118.700 0.007 0.000 2.531 235 N HA 0.375 5.115 4.740 -0.000 0.000 0.268 235 N C -1.591 173.930 175.510 0.018 0.000 1.023 235 N CA -0.472 52.609 53.050 0.052 0.000 0.896 235 N CB 0.886 39.387 38.487 0.024 0.000 1.233 235 N HN 0.194 nan 8.380 nan 0.000 0.512 236 F N 1.238 121.219 119.950 0.050 0.000 2.424 236 F HA 0.192 4.719 4.527 -0.000 0.000 0.356 236 F C 2.048 177.848 175.800 0.000 0.000 1.110 236 F CA -0.374 57.652 58.000 0.043 0.000 1.161 236 F CB 1.344 40.372 39.000 0.047 0.000 1.115 236 F HN 0.413 nan 8.300 nan 0.000 0.507 237 T N -2.082 112.549 114.554 0.129 0.000 3.100 237 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 237 T C 0.716 175.460 174.700 0.075 0.000 1.118 237 T CA 0.068 62.211 62.100 0.070 0.000 1.058 237 T CB -0.428 68.466 68.868 0.043 0.000 0.953 237 T HN 0.425 nan 8.240 nan 0.000 0.515 238 S N 1.659 117.415 115.700 0.094 0.000 2.564 238 S HA 0.570 5.040 4.470 -0.000 0.000 0.278 238 S C -0.603 174.020 174.600 0.038 0.000 1.333 238 S CA -0.949 57.286 58.200 0.058 0.000 1.048 238 S CB 1.012 64.113 63.200 -0.164 0.000 0.900 238 S HN 0.253 nan 8.310 nan 0.000 0.505 239 L N 2.577 123.865 121.223 0.108 0.000 2.385 239 L HA 0.546 4.886 4.340 -0.000 0.000 0.273 239 L C 0.267 177.288 176.870 0.251 0.000 0.990 239 L CA -0.158 54.732 54.840 0.084 0.000 0.821 239 L CB 2.019 43.974 42.059 -0.173 0.000 1.279 239 L HN 1.050 nan 8.230 nan 0.000 0.412 240 S N 2.145 118.016 115.700 0.285 0.000 2.589 240 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 240 S C 0.363 175.191 174.600 0.381 0.000 1.342 240 S CA -0.360 58.057 58.200 0.363 0.000 1.005 240 S CB 0.824 64.263 63.200 0.399 0.000 0.909 240 S HN 0.746 nan 8.310 nan 0.000 0.555 241 S N 0.380 116.294 115.700 0.357 0.000 2.564 241 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 241 S C 1.264 175.945 174.600 0.136 0.000 1.333 241 S CA -0.174 58.158 58.200 0.220 0.000 1.048 241 S CB 0.103 63.348 63.200 0.075 0.000 0.900 241 S HN 0.991 nan 8.310 nan 0.000 0.505 242 G N 2.358 111.175 108.800 0.028 0.000 2.985 242 G HA2 0.471 4.431 3.960 -0.000 0.000 0.209 242 G HA3 0.471 4.431 3.960 -0.000 0.000 0.209 242 G C 0.870 175.540 174.900 -0.383 0.000 1.165 242 G CA 0.290 45.370 45.100 -0.033 0.000 0.776 242 G HN 1.443 nan 8.290 nan 0.000 0.541 243 G N 0.221 108.431 108.800 -0.984 0.000 2.632 243 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.224 243 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.224 243 G C 0.456 174.918 174.900 -0.730 0.000 1.341 243 G CA 0.188 44.236 45.100 -1.753 0.000 0.880 243 G HN 1.326 nan 8.290 nan 0.000 0.566 244 T N -1.054 113.228 114.554 -0.453 0.000 2.409 244 T HA 0.446 4.796 4.350 -0.000 0.000 0.211 244 T C 0.727 175.384 174.700 -0.071 0.000 1.195 244 T CA 1.914 63.928 62.100 -0.144 0.000 3.342 244 T CB -1.276 67.604 68.868 0.021 0.000 0.851 244 T HN 2.550 nan 8.240 nan 0.000 0.302 245 A N 2.650 125.428 122.820 -0.071 0.000 3.092 245 A HA 0.463 4.783 4.320 -0.000 0.000 0.281 245 A C -0.984 176.623 177.584 0.038 0.000 1.016 245 A CA -0.862 51.263 52.037 0.147 0.000 0.556 245 A CB -0.140 18.904 19.000 0.074 0.000 1.597 245 A HN 0.609 nan 8.150 nan 0.000 0.752 246 W N 1.879 122.921 121.300 -0.429 0.000 2.564 246 W HA 0.279 4.939 4.660 -0.000 0.000 0.414 246 W C 0.227 176.067 176.519 -1.132 0.000 0.700 246 W CA 0.320 57.189 57.345 -0.794 0.000 2.430 246 W CB 0.181 29.186 29.460 -0.759 0.000 1.529 246 W HN 0.770 nan 8.180 nan 0.000 0.795 247 N N -1.031 117.352 118.700 -0.528 0.000 2.527 247 N HA -0.049 4.690 4.740 -0.000 0.000 0.279 247 N C -0.411 174.898 175.510 -0.335 0.000 1.571 247 N CA -0.197 52.506 53.050 -0.577 0.000 0.858 247 N CB -0.582 37.799 38.487 -0.176 0.000 1.422 247 N HN -0.140 nan 8.380 nan 0.000 0.491 248 S N -0.800 114.758 115.700 -0.237 0.000 2.632 248 S HA 0.492 4.962 4.470 -0.000 0.000 0.267 248 S C -1.544 173.167 174.600 0.184 0.000 1.276 248 S CA -0.827 57.365 58.200 -0.014 0.000 0.998 248 S CB 1.702 64.905 63.200 0.004 0.000 0.953 248 S HN -0.135 nan 8.310 nan 0.000 0.547 249 P HA -0.125 nan 4.420 nan 0.000 0.216 249 P C 1.083 178.676 177.300 0.488 0.000 1.150 249 P CA 1.117 64.522 63.100 0.510 0.000 0.843 249 P CB -0.187 31.832 31.700 0.532 0.000 0.787 250 Y N -1.013 119.459 120.300 0.286 0.000 2.081 250 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 250 Y C 2.500 178.342 175.900 -0.096 0.000 1.163 250 Y CA 1.733 59.758 58.100 -0.125 0.000 1.135 250 Y CB -1.162 37.100 38.460 -0.330 0.000 0.970 250 Y HN -0.070 nan 8.280 nan 0.000 0.498 251 Y N -0.868 119.360 120.300 -0.119 0.000 2.200 251 Y HA -0.304 4.246 4.550 -0.000 0.000 0.290 251 Y C 2.024 177.838 175.900 -0.143 0.000 1.137 251 Y CA 1.898 59.871 58.100 -0.213 0.000 1.163 251 Y CB -0.897 37.415 38.460 -0.247 0.000 0.988 251 Y HN 0.161 nan 8.280 nan 0.000 0.518 252 Y N 0.048 120.444 120.300 0.161 0.000 2.128 252 Y HA -0.222 4.327 4.550 -0.000 0.000 0.284 252 Y C 2.739 178.608 175.900 -0.051 0.000 1.154 252 Y CA 1.202 59.384 58.100 0.136 0.000 1.149 252 Y CB -1.383 37.229 38.460 0.253 0.000 0.976 252 Y HN 0.247 nan 8.280 nan 0.000 0.505 253 A N -0.251 122.568 122.820 -0.002 0.000 1.972 253 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 253 A C 2.447 179.472 177.584 -0.932 0.000 1.169 253 A CA 1.985 53.877 52.037 -0.243 0.000 0.635 253 A CB -1.124 17.885 19.000 0.014 0.000 0.810 253 A HN 0.504 nan 8.150 nan 0.000 0.446 254 S N -1.801 113.100 115.700 -1.332 0.000 2.442 254 S HA -0.140 4.330 4.470 -0.000 0.000 0.236 254 S C 1.677 175.543 174.600 -1.225 0.000 1.007 254 S CA 1.395 58.440 58.200 -1.926 0.000 0.965 254 S CB -0.611 61.705 63.200 -1.473 0.000 0.773 254 S HN 0.622 nan 8.310 nan 0.000 0.504 255 Y N 0.496 120.444 120.300 -0.587 0.000 2.464 255 Y HA 0.436 4.986 4.550 -0.000 0.000 0.288 255 Y C 2.228 178.041 175.900 -0.145 0.000 1.133 255 Y CA -0.080 57.847 58.100 -0.288 0.000 1.223 255 Y CB -0.137 38.206 38.460 -0.196 0.000 1.187 255 Y HN 0.165 nan 8.280 nan 0.000 0.539 256 I N 0.263 120.862 120.570 0.049 0.000 2.202 256 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 256 I C 1.716 177.792 176.117 -0.069 0.000 1.091 256 I CA 1.197 62.504 61.300 0.013 0.000 1.368 256 I CB -0.347 37.663 38.000 0.017 0.000 1.058 256 I HN 0.257 nan 8.210 nan 0.000 0.410 257 N N 1.063 119.665 118.700 -0.164 0.000 2.018 257 N HA -0.156 4.584 4.740 -0.000 0.000 0.196 257 N C -0.851 174.626 175.510 -0.054 0.000 1.043 257 N CA 1.761 54.756 53.050 -0.093 0.000 0.856 257 N CB -1.905 36.541 38.487 -0.067 0.000 1.042 257 N HN 0.301 nan 8.380 nan 0.000 0.423 258 P HA -0.041 nan 4.420 nan 0.000 0.220 258 P C 1.165 178.455 177.300 -0.017 0.000 1.152 258 P CA 1.146 64.234 63.100 -0.021 0.000 0.812 258 P CB 0.197 31.888 31.700 -0.015 0.000 0.792 259 E N 0.378 120.569 120.200 -0.015 0.000 2.031 259 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 259 E C 2.059 178.651 176.600 -0.013 0.000 0.994 259 E CA 1.152 57.556 56.400 0.006 0.000 0.800 259 E CB -0.922 28.802 29.700 0.041 0.000 0.752 259 E HN 0.041 nan 8.360 nan 0.000 0.447 260 I N 0.551 121.105 120.570 -0.026 0.000 2.252 260 I HA -0.169 4.000 4.170 -0.000 0.000 0.245 260 I C 2.315 178.411 176.117 -0.036 0.000 1.102 260 I CA 1.290 62.569 61.300 -0.034 0.000 1.385 260 I CB -1.646 36.333 38.000 -0.036 0.000 1.064 260 I HN 0.131 nan 8.210 nan 0.000 0.414 261 A N 1.089 123.888 122.820 -0.034 0.000 1.908 261 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 261 A C 2.188 179.748 177.584 -0.039 0.000 1.181 261 A CA 2.138 54.147 52.037 -0.047 0.000 0.627 261 A CB -0.819 18.149 19.000 -0.054 0.000 0.818 261 A HN 0.434 nan 8.150 nan 0.000 0.445 262 N N 0.212 118.898 118.700 -0.025 0.000 2.142 262 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 262 N C 1.200 176.697 175.510 -0.021 0.000 1.023 262 N CA 1.753 54.792 53.050 -0.018 0.000 0.852 262 N CB -0.492 37.992 38.487 -0.006 0.000 0.998 262 N HN 0.484 nan 8.380 nan 0.000 0.424 263 D N -0.195 120.191 120.400 -0.024 0.000 2.116 263 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 263 D C 1.857 178.137 176.300 -0.034 0.000 0.998 263 D CA 0.909 54.892 54.000 -0.028 0.000 0.836 263 D CB -0.010 40.770 40.800 -0.033 0.000 0.951 263 D HN 0.213 nan 8.370 nan 0.000 0.449 264 I N 0.725 121.271 120.570 -0.040 0.000 2.202 264 I HA -0.184 3.985 4.170 -0.000 0.000 0.242 264 I C 2.214 178.307 176.117 -0.040 0.000 1.091 264 I CA 1.135 62.408 61.300 -0.045 0.000 1.368 264 I CB -0.996 36.971 38.000 -0.055 0.000 1.058 264 I HN 0.064 nan 8.210 nan 0.000 0.410 265 K N 0.470 120.847 120.400 -0.038 0.000 2.074 265 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 265 K C 2.048 178.634 176.600 -0.023 0.000 1.048 265 K CA 1.463 57.732 56.287 -0.030 0.000 0.926 265 K CB 0.151 32.635 32.500 -0.027 0.000 0.713 265 K HN 0.279 nan 8.250 nan 0.000 0.444 266 Q N 0.178 119.965 119.800 -0.022 0.000 2.212 266 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 266 Q C 1.853 177.841 176.000 -0.020 0.000 0.950 266 Q CA 0.856 56.648 55.803 -0.018 0.000 0.863 266 Q CB 0.049 28.778 28.738 -0.015 0.000 0.944 266 Q HN 0.181 nan 8.270 nan 0.000 0.465 267 K N 1.335 121.720 120.400 -0.025 0.000 2.243 267 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 267 K C 0.344 176.927 176.600 -0.027 0.000 1.051 267 K CA 0.169 56.440 56.287 -0.028 0.000 0.970 267 K CB -0.088 32.391 32.500 -0.035 0.000 0.755 267 K HN 0.350 nan 8.250 nan 0.000 0.465 268 N N 1.618 120.302 118.700 -0.027 0.000 2.705 268 N HA -0.116 4.624 4.740 -0.000 0.000 0.255 268 N C -2.326 173.169 175.510 -0.026 0.000 1.008 268 N CA -0.124 52.912 53.050 -0.024 0.000 0.742 268 N CB -0.265 38.212 38.487 -0.017 0.000 0.906 268 N HN 0.181 nan 8.380 nan 0.000 0.541 269 P HA 0.040 nan 4.420 nan 0.000 0.272 269 P C 0.927 178.210 177.300 -0.029 0.000 1.240 269 P CA 0.167 63.244 63.100 -0.038 0.000 0.791 269 P CB 0.464 32.133 31.700 -0.052 0.000 0.978 270 T N -2.576 111.962 114.554 -0.028 0.000 3.081 270 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 270 T C 0.764 175.459 174.700 -0.008 0.000 1.100 270 T CA 0.095 62.188 62.100 -0.012 0.000 1.038 270 T CB 0.233 69.097 68.868 -0.007 0.000 0.962 270 T HN 0.493 nan 8.240 nan 0.000 0.516 271 R N -0.832 119.650 120.500 -0.029 0.000 2.579 271 R HA 0.506 4.845 4.340 -0.000 0.000 0.260 271 R C -1.398 174.864 176.300 -0.063 0.000 1.103 271 R CA -0.339 55.745 56.100 -0.027 0.000 0.942 271 R CB 1.954 32.235 30.300 -0.033 0.000 1.251 271 R HN -0.008 nan 8.270 nan 0.000 0.450 272 V N 2.124 122.016 119.914 -0.035 0.000 3.426 272 V HA 0.406 4.525 4.120 -0.000 0.000 0.271 272 V C 0.546 176.631 176.094 -0.015 0.000 1.530 272 V CA 0.940 63.210 62.300 -0.050 0.000 1.021 272 V CB 0.816 32.615 31.823 -0.040 0.000 0.824 272 V HN 1.131 nan 8.190 nan 0.000 0.432 273 G N 0.170 109.008 108.800 0.064 0.000 2.582 273 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.222 273 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.222 273 G C -1.120 173.999 174.900 0.365 0.000 1.311 273 G CA -0.214 44.984 45.100 0.163 0.000 0.915 273 G HN 0.205 nan 8.290 nan 0.000 0.528 274 W N 0.477 121.783 121.300 0.011 0.000 2.311 274 W HA 0.579 5.239 4.660 -0.000 0.000 0.317 274 W C 0.140 176.606 176.519 -0.088 0.000 1.065 274 W CA -1.113 56.219 57.345 -0.023 0.000 1.364 274 W CB 0.982 30.429 29.460 -0.022 0.000 1.233 274 W HN 0.415 nan 8.180 nan 0.000 0.409 275 V N 6.809 126.779 119.914 0.093 0.000 2.334 275 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 275 V C 0.017 176.073 176.094 -0.064 0.000 1.016 275 V CA -0.783 61.516 62.300 -0.002 0.000 0.832 275 V CB 0.956 32.780 31.823 0.001 0.000 0.999 275 V HN 0.128 nan 8.190 nan 0.000 0.439 276 I N 5.876 126.351 120.570 -0.158 0.000 2.330 276 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 276 I C 0.061 176.157 176.117 -0.036 0.000 1.001 276 I CA -0.398 60.783 61.300 -0.199 0.000 1.193 276 I CB 1.379 39.019 38.000 -0.600 0.000 1.345 276 I HN 0.832 nan 8.210 nan 0.000 0.461 277 Q N 4.157 123.986 119.800 0.048 0.000 2.399 277 Q HA 0.598 4.938 4.340 -0.000 0.000 0.276 277 Q C -1.358 174.760 176.000 0.195 0.000 1.098 277 Q CA -0.942 54.938 55.803 0.129 0.000 0.827 277 Q CB 2.491 31.311 28.738 0.136 0.000 1.386 277 Q HN 0.375 nan 8.270 nan 0.000 0.443 278 D N 0.505 121.056 120.400 0.252 0.000 2.354 278 D HA 0.167 4.806 4.640 -0.000 0.000 0.247 278 D C -0.677 175.840 176.300 0.363 0.000 1.138 278 D CA 0.078 54.241 54.000 0.271 0.000 0.958 278 D CB 0.270 41.299 40.800 0.382 0.000 1.144 278 D HN 0.600 nan 8.370 nan 0.000 0.458 279 Y N -0.447 120.031 120.300 0.297 0.000 2.980 279 Y HA -0.247 4.303 4.550 -0.000 0.000 0.199 279 Y C 0.769 176.861 175.900 0.320 0.000 1.319 279 Y CA -0.031 58.272 58.100 0.338 0.000 0.877 279 Y CB -1.337 37.442 38.460 0.531 0.000 1.259 279 Y HN 0.326 nan 8.280 nan 0.000 0.437 280 I N 3.121 123.859 120.570 0.279 0.000 2.581 280 I HA 0.059 4.228 4.170 -0.000 0.000 0.285 280 I C 0.249 176.486 176.117 0.199 0.000 1.129 280 I CA 0.292 61.692 61.300 0.167 0.000 1.397 280 I CB 0.011 37.975 38.000 -0.060 0.000 1.399 280 I HN 0.632 nan 8.210 nan 0.000 0.537 281 N N 4.490 123.285 118.700 0.159 0.000 3.116 281 N HA 0.183 4.923 4.740 -0.000 0.000 0.244 281 N C -1.295 174.251 175.510 0.059 0.000 1.485 281 N CA -0.878 52.229 53.050 0.096 0.000 0.884 281 N CB 0.651 39.153 38.487 0.024 0.000 1.415 281 N HN 0.441 nan 8.380 nan 0.000 0.524 282 E N -0.570 119.652 120.200 0.036 0.000 2.437 282 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 282 E C 0.115 176.682 176.600 -0.055 0.000 1.029 282 E CA -0.180 56.275 56.400 0.091 0.000 0.948 282 E CB 0.389 30.210 29.700 0.203 0.000 1.082 282 E HN 0.466 nan 8.360 nan 0.000 0.456 283 K N 0.510 120.731 120.400 -0.298 0.000 2.044 283 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 283 K C 0.327 176.786 176.600 -0.235 0.000 1.045 283 K CA 0.833 56.888 56.287 -0.386 0.000 0.951 283 K CB 0.124 32.175 32.500 -0.748 0.000 0.738 283 K HN 0.108 nan 8.250 nan 0.000 0.443 284 W N 0.460 121.764 121.300 0.007 0.000 2.390 284 W HA 0.381 5.040 4.660 -0.000 0.000 0.312 284 W C 1.130 177.632 176.519 -0.029 0.000 1.123 284 W CA -0.890 56.427 57.345 -0.046 0.000 1.202 284 W CB 0.716 30.111 29.460 -0.109 0.000 1.251 284 W HN -0.153 nan 8.180 nan 0.000 0.511 285 S N 2.992 118.795 115.700 0.173 0.000 2.326 285 S HA 0.038 4.507 4.470 -0.000 0.000 0.211 285 S C -1.338 173.296 174.600 0.056 0.000 1.031 285 S CA 0.387 58.640 58.200 0.087 0.000 0.985 285 S CB -1.434 61.801 63.200 0.059 0.000 0.961 285 S HN 0.411 nan 8.310 nan 0.000 0.436 286 P HA 0.159 nan 4.420 nan 0.000 0.262 286 P C -1.098 176.188 177.300 -0.025 0.000 1.199 286 P CA 0.382 63.482 63.100 0.000 0.000 0.763 286 P CB 0.014 31.712 31.700 -0.003 0.000 0.790 287 L N 4.448 125.601 121.223 -0.117 0.000 2.281 287 L HA 0.136 4.476 4.340 -0.000 0.000 0.285 287 L C 1.936 178.567 176.870 -0.397 0.000 1.074 287 L CA -0.745 53.917 54.840 -0.297 0.000 0.817 287 L CB 0.887 42.610 42.059 -0.560 0.000 1.168 287 L HN 0.267 nan 8.230 nan 0.000 0.434 288 L N 4.999 126.070 121.223 -0.253 0.000 1.994 288 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 288 L C 2.321 179.057 176.870 -0.225 0.000 1.071 288 L CA 2.081 56.831 54.840 -0.150 0.000 0.745 288 L CB -0.642 41.423 42.059 0.011 0.000 0.892 288 L HN 0.675 nan 8.230 nan 0.000 0.431 289 Y N -1.030 119.179 120.300 -0.151 0.000 2.165 289 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 289 Y C 2.602 178.284 175.900 -0.365 0.000 1.155 289 Y CA 1.546 59.489 58.100 -0.262 0.000 1.164 289 Y CB -1.468 36.816 38.460 -0.293 0.000 0.978 289 Y HN 0.408 nan 8.280 nan 0.000 0.513 290 Q N 0.494 119.826 119.800 -0.781 0.000 2.061 290 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 290 Q C 1.958 177.805 176.000 -0.254 0.000 0.984 290 Q CA 1.992 57.521 55.803 -0.457 0.000 0.846 290 Q CB -0.023 28.497 28.738 -0.363 0.000 0.902 290 Q HN 0.517 nan 8.270 nan 0.000 0.421 291 E N -0.248 119.808 120.200 -0.239 0.000 2.150 291 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 291 E C 2.129 178.641 176.600 -0.147 0.000 0.985 291 E CA 0.875 57.186 56.400 -0.148 0.000 0.814 291 E CB -0.182 29.447 29.700 -0.119 0.000 0.752 291 E HN 0.252 nan 8.360 nan 0.000 0.466 292 V N 1.616 121.423 119.914 -0.178 0.000 2.270 292 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 292 V C 2.429 178.368 176.094 -0.257 0.000 1.043 292 V CA 1.436 63.633 62.300 -0.173 0.000 1.014 292 V CB -0.471 31.265 31.823 -0.146 0.000 0.645 292 V HN 0.186 nan 8.190 nan 0.000 0.447 293 I N -0.336 119.984 120.570 -0.416 0.000 2.194 293 I HA -0.302 3.868 4.170 -0.000 0.000 0.246 293 I C 2.701 178.656 176.117 -0.269 0.000 1.093 293 I CA 1.725 62.661 61.300 -0.606 0.000 1.355 293 I CB -0.487 37.033 38.000 -0.801 0.000 1.046 293 I HN 0.223 nan 8.210 nan 0.000 0.413 294 R N 0.699 121.105 120.500 -0.157 0.000 2.152 294 R HA -0.078 4.261 4.340 -0.000 0.000 0.232 294 R C 2.255 178.530 176.300 -0.043 0.000 1.117 294 R CA 1.129 57.192 56.100 -0.062 0.000 0.981 294 R CB -0.374 29.902 30.300 -0.040 0.000 0.870 294 R HN 0.366 nan 8.270 nan 0.000 0.451 295 A N 1.287 124.070 122.820 -0.062 0.000 2.216 295 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 295 A C 1.172 178.756 177.584 0.001 0.000 1.160 295 A CA 0.906 52.924 52.037 -0.032 0.000 0.725 295 A CB -0.217 18.759 19.000 -0.040 0.000 0.784 295 A HN 0.257 nan 8.150 nan 0.000 0.472 296 N N 0.391 119.097 118.700 0.011 0.000 2.398 296 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 296 N C 1.372 176.929 175.510 0.078 0.000 1.122 296 N CA 0.928 54.022 53.050 0.074 0.000 0.866 296 N CB 0.033 38.606 38.487 0.143 0.000 0.970 296 N HN 0.822 nan 8.380 nan 0.000 0.462 297 K N 0.554 120.984 120.400 0.050 0.000 2.209 297 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 297 K C 1.743 178.372 176.600 0.048 0.000 1.048 297 K CA 1.353 57.670 56.287 0.051 0.000 0.940 297 K CB -0.201 32.320 32.500 0.035 0.000 0.729 297 K HN 0.021 nan 8.250 nan 0.000 0.451 298 S N 0.414 116.139 115.700 0.042 0.000 2.555 298 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 298 S C 1.555 176.184 174.600 0.050 0.000 0.978 298 S CA 0.274 58.497 58.200 0.039 0.000 0.934 298 S CB -0.145 63.072 63.200 0.028 0.000 0.766 298 S HN 0.207 nan 8.310 nan 0.000 0.533 299 L N 0.620 121.883 121.223 0.067 0.000 2.477 299 L HA 0.498 4.838 4.340 -0.000 0.000 0.220 299 L C 1.003 177.917 176.870 0.074 0.000 1.106 299 L CA 0.306 55.192 54.840 0.077 0.000 0.851 299 L CB -0.521 41.601 42.059 0.105 0.000 0.994 299 L HN 0.335 nan 8.230 nan 0.000 0.462 300 I N 0.000 120.613 120.570 0.072 0.000 2.984 300 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 300 I CA 0.000 61.340 61.300 0.066 0.000 1.566 300 I CB 0.000 38.042 38.000 0.070 0.000 1.214 300 I HN 0.000 nan 8.210 nan 0.000 0.494