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 1qpa_1_B DATA FIRST_RESID 0 DATA SEQUENCE VAcPDGVHTA SNAAccAWFP VLDDIQQNLF HGGQcGAEAH EALRMVFHDS DATA SEQUENCE IAISPKLQSQ GKFGGGGADG SIITFSSIET TYHPNIGLDE VVAIQKPFIA DATA SEQUENCE KHGVTPGDFI AFAGAVGVSN cPGAPQMQFF LGRPEATQAA PDGLVPEPFH DATA SEQUENCE TIDQVLARML DAGGFDEIET VXLLSAHSIA AANDVDPTIS GLPFDSTPGQ DATA SEQUENCE FDSQFFVETQ LRGTAFPGKT GIQGTVMSPL KGEMRLQTDH LFARDSRTAc DATA SEQUENCE EWQSFVNNQT KLQEDFQFIF TALSTLGHDM NAMIDcSEVI PAPKPVNXFG DATA SEQUENCE PXSFFPAGKT HADIEQAcAS TPFPTLITAP GPSASVARIP PPPSPN 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.135 176.094 0.068 0.000 1.182 0 V CA 0.000 62.335 62.300 0.059 0.000 1.235 0 V CB 0.000 31.862 31.823 0.066 0.000 1.184 1 A N 2.745 125.598 122.820 0.056 0.000 2.340 1 A HA 0.638 4.959 4.320 0.001 0.000 0.268 1 A C 0.069 177.697 177.584 0.073 0.000 1.100 1 A CA -0.107 51.962 52.037 0.053 0.000 0.803 1 A CB 0.510 19.529 19.000 0.032 0.000 1.043 1 A HN 0.992 nan 8.150 nan 0.000 0.488 2 c N 3.453 122.106 118.600 0.089 0.000 2.347 2 c HA 0.422 4.993 4.570 0.001 0.000 0.353 2 c C -1.628 172.513 174.090 0.085 0.000 1.273 2 c CA -0.735 55.667 56.329 0.121 0.000 1.861 2 c CB 0.575 43.203 42.510 0.197 0.000 2.420 2 c HN 0.690 nan 8.230 nan 0.000 0.542 3 P HA 0.020 nan 4.420 nan 0.000 0.251 3 P C 0.051 177.387 177.300 0.060 0.000 1.624 3 P CA 0.977 64.111 63.100 0.056 0.000 0.907 3 P CB 0.090 31.820 31.700 0.050 0.000 1.867 4 D N 0.259 120.699 120.400 0.065 0.000 2.716 4 D HA 0.143 4.783 4.640 0.001 0.000 0.273 4 D C 1.688 177.999 176.300 0.018 0.000 1.024 4 D CA 1.467 55.507 54.000 0.067 0.000 0.944 4 D CB 0.101 40.964 40.800 0.106 0.000 1.186 4 D HN 0.199 nan 8.370 nan 0.000 0.485 5 G N -0.127 108.677 108.800 0.007 0.000 2.159 5 G HA2 -0.234 3.726 3.960 0.001 0.000 0.227 5 G HA3 -0.234 3.726 3.960 0.001 0.000 0.227 5 G C 0.859 175.728 174.900 -0.051 0.000 0.986 5 G CA 0.717 45.809 45.100 -0.014 0.000 0.651 5 G HN 0.322 nan 8.290 nan 0.000 0.523 6 V N -0.994 118.872 119.914 -0.080 0.000 3.444 6 V HA 0.345 4.465 4.120 0.001 0.000 0.210 6 V C 1.338 177.299 176.094 -0.221 0.000 1.217 6 V CA 0.880 63.061 62.300 -0.199 0.000 1.302 6 V CB -0.672 30.918 31.823 -0.389 0.000 1.341 6 V HN 0.359 nan 8.190 nan 0.000 0.522 7 H N 0.691 119.669 119.070 -0.154 0.000 2.730 7 H HA 0.521 5.078 4.556 0.001 0.000 0.376 7 H C -0.334 174.922 175.328 -0.120 0.000 1.299 7 H CA 0.942 56.828 56.048 -0.270 0.000 1.447 7 H CB 0.495 29.928 29.762 -0.548 0.000 1.493 7 H HN 0.321 nan 8.280 nan 0.000 0.619 8 T N 0.642 115.233 114.554 0.061 0.000 2.916 8 T HA 0.688 5.038 4.350 0.001 0.000 0.298 8 T C -1.065 173.766 174.700 0.218 0.000 1.031 8 T CA -0.695 61.472 62.100 0.112 0.000 0.993 8 T CB 1.546 70.451 68.868 0.062 0.000 1.045 8 T HN 0.755 nan 8.240 nan 0.000 0.454 9 A N 1.014 123.956 122.820 0.203 0.000 2.572 9 A HA 0.723 5.043 4.320 0.001 0.000 0.295 9 A C 0.898 178.552 177.584 0.118 0.000 1.072 9 A CA -0.431 51.729 52.037 0.204 0.000 0.691 9 A CB 1.087 20.235 19.000 0.245 0.000 1.291 9 A HN 0.866 nan 8.150 nan 0.000 0.404 10 S N 0.246 115.997 115.700 0.085 0.000 2.489 10 S HA 0.040 4.510 4.470 0.001 0.000 0.228 10 S C 0.467 175.095 174.600 0.046 0.000 0.995 10 S CA 1.119 59.352 58.200 0.055 0.000 0.934 10 S CB -0.386 62.836 63.200 0.036 0.000 0.771 10 S HN 0.762 nan 8.310 nan 0.000 0.522 11 N N -0.620 118.111 118.700 0.051 0.000 2.371 11 N HA 0.607 5.348 4.740 0.001 0.000 0.291 11 N C 0.493 176.043 175.510 0.066 0.000 1.053 11 N CA 0.044 53.119 53.050 0.042 0.000 0.870 11 N CB 1.375 39.871 38.487 0.015 0.000 1.503 11 N HN 0.029 nan 8.380 nan 0.000 0.485 12 A N 2.879 125.738 122.820 0.065 0.000 1.978 12 A HA -0.073 4.248 4.320 0.001 0.000 0.220 12 A C 2.052 179.690 177.584 0.089 0.000 1.170 12 A CA 1.893 53.978 52.037 0.080 0.000 0.636 12 A CB -0.859 18.180 19.000 0.066 0.000 0.810 12 A HN 0.766 nan 8.150 nan 0.000 0.448 13 A N -1.121 121.745 122.820 0.076 0.000 2.070 13 A HA -0.147 4.173 4.320 0.001 0.000 0.220 13 A C 2.136 179.815 177.584 0.158 0.000 1.159 13 A CA 1.592 53.688 52.037 0.098 0.000 0.656 13 A CB -1.135 17.907 19.000 0.069 0.000 0.800 13 A HN 0.630 nan 8.150 nan 0.000 0.453 14 c N -1.716 116.958 118.600 0.122 0.000 2.446 14 c HA -0.083 4.487 4.570 0.001 0.000 0.279 14 c C 2.709 176.876 174.090 0.128 0.000 1.366 14 c CA 0.320 56.724 56.329 0.125 0.000 1.763 14 c CB -1.782 40.741 42.510 0.022 0.000 1.929 14 c HN 0.761 nan 8.230 nan 0.000 0.509 15 c N 1.397 120.106 118.600 0.182 0.000 2.403 15 c HA -0.123 4.447 4.570 0.001 0.000 0.279 15 c C 3.002 177.190 174.090 0.163 0.000 1.269 15 c CA 1.314 57.805 56.329 0.271 0.000 1.774 15 c CB -1.556 41.089 42.510 0.225 0.000 1.993 15 c HN 0.714 nan 8.230 nan 0.000 0.496 16 A N -1.317 121.530 122.820 0.046 0.000 2.172 16 A HA -0.116 4.205 4.320 0.001 0.000 0.216 16 A C 1.595 178.927 177.584 -0.418 0.000 1.154 16 A CA 0.776 52.720 52.037 -0.156 0.000 0.701 16 A CB -0.625 18.225 19.000 -0.249 0.000 0.789 16 A HN 0.826 nan 8.150 nan 0.000 0.465 17 W N -2.247 118.888 121.300 -0.274 0.000 2.942 17 W HA 0.228 4.888 4.660 0.001 0.000 0.263 17 W C 1.412 177.660 176.519 -0.452 0.000 1.296 17 W CA -0.388 56.637 57.345 -0.532 0.000 1.504 17 W CB -0.264 28.785 29.460 -0.685 0.000 1.096 17 W HN 0.317 nan 8.180 nan 0.000 0.639 18 F N 1.365 121.251 119.950 -0.106 0.000 2.069 18 F HA -0.145 4.383 4.527 0.001 0.000 0.298 18 F C -0.236 175.505 175.800 -0.099 0.000 1.113 18 F CA 1.264 59.140 58.000 -0.208 0.000 1.214 18 F CB -2.302 36.288 39.000 -0.684 0.000 0.978 18 F HN -0.216 nan 8.300 nan 0.000 0.474 19 P HA -0.125 nan 4.420 nan 0.000 0.216 19 P C 1.965 179.208 177.300 -0.095 0.000 1.150 19 P CA 1.377 64.514 63.100 0.063 0.000 0.837 19 P CB -0.085 31.663 31.700 0.079 0.000 0.786 20 V N -0.408 119.285 119.914 -0.367 0.000 2.358 20 V HA -0.211 3.909 4.120 0.001 0.000 0.246 20 V C 2.414 178.505 176.094 -0.006 0.000 1.047 20 V CA 1.417 63.398 62.300 -0.531 0.000 1.035 20 V CB -1.323 30.082 31.823 -0.695 0.000 0.658 20 V HN 0.045 nan 8.190 nan 0.000 0.452 21 L N 0.916 122.248 121.223 0.182 0.000 1.971 21 L HA -0.236 4.105 4.340 0.001 0.000 0.215 21 L C 2.195 179.158 176.870 0.154 0.000 1.072 21 L CA 2.325 57.343 54.840 0.297 0.000 0.758 21 L CB -1.106 41.138 42.059 0.307 0.000 0.889 21 L HN 0.323 nan 8.230 nan 0.000 0.433 22 D N -0.547 119.942 120.400 0.149 0.000 2.116 22 D HA -0.226 4.414 4.640 0.001 0.000 0.193 22 D C 1.915 178.284 176.300 0.116 0.000 0.998 22 D CA 1.598 55.678 54.000 0.133 0.000 0.836 22 D CB -0.403 40.487 40.800 0.150 0.000 0.951 22 D HN 0.499 nan 8.370 nan 0.000 0.449 23 D N 0.622 121.103 120.400 0.134 0.000 2.097 23 D HA -0.116 4.524 4.640 0.001 0.000 0.195 23 D C 2.274 178.635 176.300 0.103 0.000 0.989 23 D CA 0.831 54.947 54.000 0.194 0.000 0.827 23 D CB -0.175 40.838 40.800 0.356 0.000 0.966 23 D HN 0.418 nan 8.370 nan 0.000 0.456 24 I N -1.749 118.782 120.570 -0.065 0.000 2.439 24 I HA -0.111 4.060 4.170 0.001 0.000 0.251 24 I C 2.019 177.958 176.117 -0.297 0.000 1.139 24 I CA 0.621 61.672 61.300 -0.416 0.000 1.438 24 I CB -0.373 37.270 38.000 -0.596 0.000 1.085 24 I HN -0.111 nan 8.210 nan 0.000 0.427 25 Q N 1.250 121.025 119.800 -0.042 0.000 2.050 25 Q HA -0.261 4.079 4.340 0.001 0.000 0.202 25 Q C 2.230 178.256 176.000 0.044 0.000 0.980 25 Q CA 2.177 58.027 55.803 0.078 0.000 0.840 25 Q CB -0.364 28.428 28.738 0.091 0.000 0.898 25 Q HN 0.737 nan 8.270 nan 0.000 0.424 26 Q N -0.149 119.672 119.800 0.036 0.000 2.062 26 Q HA -0.063 4.277 4.340 0.001 0.000 0.196 26 Q C 1.377 177.391 176.000 0.023 0.000 0.967 26 Q CA 0.891 56.725 55.803 0.053 0.000 0.832 26 Q CB 0.233 29.018 28.738 0.079 0.000 0.899 26 Q HN 0.338 nan 8.270 nan 0.000 0.442 27 N N 0.102 118.813 118.700 0.018 0.000 2.405 27 N HA -0.035 4.705 4.740 0.001 0.000 0.175 27 N C 1.524 176.948 175.510 -0.142 0.000 1.051 27 N CA 0.332 53.410 53.050 0.047 0.000 0.899 27 N CB 0.457 39.100 38.487 0.259 0.000 1.000 27 N HN 0.204 nan 8.380 nan 0.000 0.451 28 L N -0.633 120.336 121.223 -0.424 0.000 2.286 28 L HA 0.276 4.617 4.340 0.001 0.000 0.203 28 L C 0.677 177.121 176.870 -0.710 0.000 1.068 28 L CA 1.231 55.661 54.840 -0.684 0.000 0.811 28 L CB -0.198 41.133 42.059 -1.215 0.000 0.989 28 L HN -0.169 nan 8.230 nan 0.000 0.467 29 F N 0.078 119.807 119.950 -0.369 0.000 2.660 29 F HA 0.299 4.827 4.527 0.001 0.000 0.302 29 F C 0.331 176.021 175.800 -0.183 0.000 1.103 29 F CA -0.921 56.913 58.000 -0.277 0.000 1.340 29 F CB -1.010 37.881 39.000 -0.182 0.000 1.048 29 F HN 0.104 nan 8.300 nan 0.000 0.551 30 H N 0.147 119.292 119.070 0.124 0.000 2.592 30 H HA -0.142 4.415 4.556 0.001 0.000 0.323 30 H C 1.494 176.864 175.328 0.071 0.000 1.117 30 H CA 0.507 56.602 56.048 0.079 0.000 1.120 30 H CB -1.428 28.371 29.762 0.061 0.000 1.561 30 H HN 0.534 nan 8.280 nan 0.000 0.409 31 G N -0.950 107.935 108.800 0.142 0.000 2.303 31 G HA2 0.119 4.079 3.960 0.001 0.000 0.260 31 G HA3 0.119 4.079 3.960 0.001 0.000 0.260 31 G C 0.976 175.927 174.900 0.085 0.000 1.106 31 G CA 0.934 46.096 45.100 0.104 0.000 0.900 31 G HN 1.714 nan 8.290 nan 0.000 0.495 32 G N -1.481 107.378 108.800 0.099 0.000 2.246 32 G HA2 -0.182 3.778 3.960 0.001 0.000 0.273 32 G HA3 -0.182 3.778 3.960 0.001 0.000 0.273 32 G C 0.261 175.158 174.900 -0.005 0.000 1.055 32 G CA 1.049 46.177 45.100 0.046 0.000 0.851 32 G HN 1.116 nan 8.290 nan 0.000 0.500 33 Q N -1.490 118.320 119.800 0.018 0.000 2.212 33 Q HA 0.504 4.844 4.340 0.001 0.000 0.238 33 Q C 0.680 176.590 176.000 -0.150 0.000 0.955 33 Q CA -0.341 55.443 55.803 -0.031 0.000 0.906 33 Q CB 1.789 30.543 28.738 0.027 0.000 1.215 33 Q HN 0.473 nan 8.270 nan 0.000 0.478 34 c N 2.287 120.802 118.600 -0.141 0.000 2.694 34 c HA 0.588 5.158 4.570 0.001 0.000 0.517 34 c C 0.504 174.445 174.090 -0.248 0.000 1.184 34 c CA -0.390 55.832 56.329 -0.178 0.000 1.476 34 c CB -1.863 40.607 42.510 -0.065 0.000 1.743 34 c HN 0.786 nan 8.230 nan 0.000 0.612 35 G N 0.783 109.371 108.800 -0.354 0.000 2.971 35 G HA2 0.541 4.501 3.960 0.001 0.000 0.235 35 G HA3 0.541 4.501 3.960 0.001 0.000 0.235 35 G C 1.013 175.509 174.900 -0.675 0.000 1.351 35 G CA 0.310 45.171 45.100 -0.398 0.000 1.039 35 G HN 0.627 nan 8.290 nan 0.000 0.563 36 A N -0.407 122.217 122.820 -0.328 0.000 1.884 36 A HA -0.113 4.208 4.320 0.001 0.000 0.219 36 A C 2.112 179.658 177.584 -0.062 0.000 1.197 36 A CA 2.588 54.535 52.037 -0.150 0.000 0.637 36 A CB -0.747 18.247 19.000 -0.011 0.000 0.827 36 A HN 0.598 nan 8.150 nan 0.000 0.450 37 E N -0.163 120.059 120.200 0.037 0.000 2.077 37 E HA 0.001 4.351 4.350 0.001 0.000 0.193 37 E C 2.256 178.994 176.600 0.230 0.000 0.989 37 E CA 1.334 57.833 56.400 0.164 0.000 0.800 37 E CB -0.478 29.350 29.700 0.213 0.000 0.746 37 E HN 0.602 nan 8.360 nan 0.000 0.452 38 A N 0.506 123.327 122.820 0.001 0.000 1.902 38 A HA -0.236 4.085 4.320 0.001 0.000 0.217 38 A C 1.800 179.362 177.584 -0.037 0.000 1.181 38 A CA 1.826 53.687 52.037 -0.293 0.000 0.623 38 A CB -0.925 17.724 19.000 -0.585 0.000 0.818 38 A HN 0.405 nan 8.150 nan 0.000 0.443 39 H N -0.846 118.196 119.070 -0.047 0.000 2.353 39 H HA -0.100 4.457 4.556 0.001 0.000 0.300 39 H C 2.175 177.520 175.328 0.028 0.000 1.090 39 H CA 1.235 57.266 56.048 -0.027 0.000 1.327 39 H CB 0.015 29.751 29.762 -0.044 0.000 1.383 39 H HN 0.604 nan 8.280 nan 0.000 0.508 40 E N 0.799 121.105 120.200 0.176 0.000 2.077 40 E HA -0.173 4.177 4.350 0.001 0.000 0.193 40 E C 2.496 179.186 176.600 0.150 0.000 0.989 40 E CA 0.780 57.262 56.400 0.136 0.000 0.800 40 E CB -0.047 29.723 29.700 0.117 0.000 0.746 40 E HN 0.466 nan 8.360 nan 0.000 0.452 41 A N 0.982 123.908 122.820 0.177 0.000 1.902 41 A HA -0.169 4.152 4.320 0.001 0.000 0.217 41 A C 2.143 179.831 177.584 0.173 0.000 1.181 41 A CA 1.056 53.203 52.037 0.183 0.000 0.623 41 A CB -0.515 18.628 19.000 0.239 0.000 0.818 41 A HN 0.228 nan 8.150 nan 0.000 0.443 42 L N -0.079 121.241 121.223 0.161 0.000 2.017 42 L HA -0.095 4.245 4.340 0.001 0.000 0.208 42 L C 2.446 179.468 176.870 0.254 0.000 1.073 42 L CA 2.424 57.389 54.840 0.208 0.000 0.745 42 L CB -0.713 41.442 42.059 0.160 0.000 0.894 42 L HN 0.477 nan 8.230 nan 0.000 0.432 43 R N -1.236 119.397 120.500 0.221 0.000 2.091 43 R HA -0.192 4.149 4.340 0.001 0.000 0.238 43 R C 2.171 178.632 176.300 0.268 0.000 1.136 43 R CA 1.799 58.046 56.100 0.245 0.000 0.959 43 R CB -0.173 30.194 30.300 0.112 0.000 0.856 43 R HN 0.332 nan 8.270 nan 0.000 0.437 44 M N 0.086 119.804 119.600 0.196 0.000 2.108 44 M HA -0.158 4.322 4.480 0.001 0.000 0.261 44 M C 2.284 178.729 176.300 0.242 0.000 1.066 44 M CA 1.292 56.710 55.300 0.197 0.000 1.107 44 M CB -0.572 32.135 32.600 0.178 0.000 1.356 44 M HN 0.105 nan 8.290 nan 0.000 0.406 45 V N 0.033 120.096 119.914 0.249 0.000 2.255 45 V HA -0.297 3.824 4.120 0.001 0.000 0.247 45 V C 2.212 178.441 176.094 0.225 0.000 1.051 45 V CA 2.023 64.444 62.300 0.202 0.000 1.018 45 V CB -0.960 30.979 31.823 0.193 0.000 0.641 45 V HN 0.291 nan 8.190 nan 0.000 0.445 46 F N 0.810 120.858 119.950 0.163 0.000 2.075 46 F HA -0.205 4.323 4.527 0.001 0.000 0.297 46 F C 2.571 178.451 175.800 0.134 0.000 1.113 46 F CA 2.092 60.177 58.000 0.141 0.000 1.218 46 F CB -0.787 38.324 39.000 0.184 0.000 0.984 46 F HN 0.276 nan 8.300 nan 0.000 0.472 47 H N -1.422 117.632 119.070 -0.027 0.000 2.421 47 H HA -0.146 4.410 4.556 0.001 0.000 0.298 47 H C 1.626 176.933 175.328 -0.036 0.000 1.087 47 H CA 1.397 57.398 56.048 -0.077 0.000 1.330 47 H CB -0.164 29.636 29.762 0.063 0.000 1.388 47 H HN 0.359 nan 8.280 nan 0.000 0.526 48 D N 0.227 120.706 120.400 0.131 0.000 2.106 48 D HA -0.076 4.564 4.640 0.001 0.000 0.203 48 D C 2.214 178.540 176.300 0.043 0.000 0.977 48 D CA 1.211 55.277 54.000 0.111 0.000 0.844 48 D CB 0.082 40.966 40.800 0.140 0.000 1.002 48 D HN 0.035 nan 8.370 nan 0.000 0.461 49 S N -0.293 115.416 115.700 0.014 0.000 2.387 49 S HA -0.054 4.417 4.470 0.001 0.000 0.226 49 S C 1.846 176.418 174.600 -0.047 0.000 1.026 49 S CA 0.273 58.474 58.200 0.002 0.000 0.972 49 S CB -0.107 63.101 63.200 0.014 0.000 0.814 49 S HN 0.259 nan 8.310 nan 0.000 0.477 50 I N 1.882 122.356 120.570 -0.160 0.000 2.830 50 I HA 0.128 4.298 4.170 0.001 0.000 0.263 50 I C 1.127 177.153 176.117 -0.151 0.000 1.230 50 I CA -0.171 61.019 61.300 -0.184 0.000 1.480 50 I CB -0.509 37.194 38.000 -0.494 0.000 1.095 50 I HN 0.149 nan 8.210 nan 0.000 0.455 51 A N 1.721 124.462 122.820 -0.132 0.000 2.990 51 A HA 0.455 4.775 4.320 0.001 0.000 0.282 51 A C 0.033 177.548 177.584 -0.116 0.000 1.688 51 A CA 0.015 51.995 52.037 -0.096 0.000 1.391 51 A CB -0.926 18.058 19.000 -0.026 0.000 1.112 51 A HN 0.345 nan 8.150 nan 0.000 0.588 52 I N 0.524 121.012 120.570 -0.137 0.000 2.710 52 I HA 0.467 4.638 4.170 0.001 0.000 0.290 52 I C -0.927 175.100 176.117 -0.151 0.000 1.318 52 I CA 0.004 61.203 61.300 -0.168 0.000 1.045 52 I CB 2.006 39.925 38.000 -0.135 0.000 1.307 52 I HN 0.190 nan 8.210 nan 0.000 0.424 53 S N 7.541 123.134 115.700 -0.179 0.000 2.511 53 S HA 0.483 4.954 4.470 0.001 0.000 0.233 53 S C -2.362 172.163 174.600 -0.125 0.000 1.104 53 S CA -0.984 57.134 58.200 -0.136 0.000 1.129 53 S CB 1.401 64.524 63.200 -0.128 0.000 1.159 53 S HN 0.489 nan 8.310 nan 0.000 0.451 54 P HA -0.152 nan 4.420 nan 0.000 0.216 54 P C 1.449 178.707 177.300 -0.070 0.000 1.153 54 P CA 0.954 64.002 63.100 -0.087 0.000 0.858 54 P CB 0.196 31.846 31.700 -0.082 0.000 0.789 55 K N -0.067 120.294 120.400 -0.065 0.000 2.063 55 K HA -0.153 4.167 4.320 0.001 0.000 0.208 55 K C 1.929 178.498 176.600 -0.052 0.000 1.048 55 K CA 1.340 57.596 56.287 -0.052 0.000 0.928 55 K CB -0.607 31.866 32.500 -0.046 0.000 0.713 55 K HN 0.122 nan 8.250 nan 0.000 0.442 56 L N 0.669 121.853 121.223 -0.065 0.000 2.109 56 L HA -0.150 4.190 4.340 0.001 0.000 0.207 56 L C 2.726 179.568 176.870 -0.047 0.000 1.086 56 L CA 0.679 55.484 54.840 -0.058 0.000 0.760 56 L CB -0.380 41.633 42.059 -0.077 0.000 0.910 56 L HN 0.232 nan 8.230 nan 0.000 0.437 57 Q N -0.006 119.757 119.800 -0.060 0.000 2.096 57 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 57 Q C 2.456 178.443 176.000 -0.022 0.000 0.982 57 Q CA 2.001 57.780 55.803 -0.039 0.000 0.850 57 Q CB -0.483 28.221 28.738 -0.056 0.000 0.901 57 Q HN 0.589 nan 8.270 nan 0.000 0.422 58 S N -0.546 115.136 115.700 -0.029 0.000 2.555 58 S HA -0.081 4.389 4.470 0.001 0.000 0.230 58 S C 1.330 175.921 174.600 -0.016 0.000 0.978 58 S CA 0.615 58.802 58.200 -0.022 0.000 0.934 58 S CB 0.031 63.215 63.200 -0.026 0.000 0.766 58 S HN 0.367 nan 8.310 nan 0.000 0.533 59 Q N 0.034 119.825 119.800 -0.014 0.000 2.194 59 Q HA 0.368 4.708 4.340 0.001 0.000 0.214 59 Q C 1.003 177.002 176.000 -0.002 0.000 0.838 59 Q CA 0.134 55.931 55.803 -0.010 0.000 0.972 59 Q CB 0.717 29.448 28.738 -0.013 0.000 1.131 59 Q HN 0.681 nan 8.270 nan 0.000 0.498 60 G N 1.736 110.537 108.800 0.003 0.000 2.143 60 G HA2 -0.293 3.667 3.960 0.001 0.000 0.248 60 G HA3 -0.293 3.667 3.960 0.001 0.000 0.248 60 G C -0.182 174.734 174.900 0.027 0.000 0.991 60 G CA 0.307 45.415 45.100 0.014 0.000 0.689 60 G HN 0.171 nan 8.290 nan 0.000 0.522 61 K N -0.843 119.573 120.400 0.027 0.000 2.156 61 K HA 0.656 4.977 4.320 0.001 0.000 0.250 61 K C -0.058 176.599 176.600 0.095 0.000 0.955 61 K CA -1.136 55.183 56.287 0.053 0.000 0.855 61 K CB 1.248 33.764 32.500 0.027 0.000 1.101 61 K HN 0.119 nan 8.250 nan 0.000 0.434 62 F N 1.333 121.264 119.950 -0.032 0.000 2.543 62 F HA 0.223 4.750 4.527 0.000 0.000 0.375 62 F C 1.050 176.828 175.800 -0.037 0.000 1.075 62 F CA 0.087 58.064 58.000 -0.037 0.000 1.225 62 F CB 0.609 39.582 39.000 -0.045 0.000 1.099 62 F HN 0.665 nan 8.300 nan 0.000 0.561 63 G N 3.399 111.875 108.800 -0.541 0.000 3.126 63 G HA2 0.439 4.399 3.960 0.001 0.000 0.224 63 G HA3 0.439 4.399 3.960 0.001 0.000 0.224 63 G C 0.485 174.972 174.900 -0.689 0.000 1.142 63 G CA 0.184 45.009 45.100 -0.458 0.000 0.759 63 G HN 1.389 nan 8.290 nan 0.000 0.550 64 G N -1.566 106.393 108.800 -1.402 0.000 2.699 64 G HA2 0.278 4.238 3.960 0.001 0.000 0.686 64 G HA3 0.278 4.238 3.960 0.001 0.000 0.686 64 G C 0.744 175.289 174.900 -0.590 0.000 1.301 64 G CA -0.280 44.163 45.100 -1.094 0.000 0.816 64 G HN 0.931 nan 8.290 nan 0.000 0.595 65 G N -0.136 108.574 108.800 -0.150 0.000 2.985 65 G HA2 0.587 4.547 3.960 0.001 0.000 0.209 65 G HA3 0.587 4.547 3.960 0.001 0.000 0.209 65 G C 1.740 176.624 174.900 -0.026 0.000 1.165 65 G CA 1.669 46.766 45.100 -0.005 0.000 0.776 65 G HN 2.652 nan 8.290 nan 0.000 0.541 66 G N 0.264 109.044 108.800 -0.034 0.000 2.531 66 G HA2 0.094 4.055 3.960 0.001 0.000 0.274 66 G HA3 0.094 4.055 3.960 0.001 0.000 0.274 66 G C 0.723 175.672 174.900 0.081 0.000 1.159 66 G CA 0.276 45.372 45.100 -0.007 0.000 0.969 66 G HN 1.394 nan 8.290 nan 0.000 0.554 67 A N 1.319 124.221 122.820 0.137 0.000 2.906 67 A HA 0.528 4.848 4.320 0.001 0.000 0.289 67 A C 0.897 178.652 177.584 0.284 0.000 1.675 67 A CA 1.235 53.379 52.037 0.179 0.000 1.372 67 A CB -0.477 18.599 19.000 0.126 0.000 1.091 67 A HN 1.175 nan 8.150 nan 0.000 0.579 68 D N 0.337 120.879 120.400 0.235 0.000 2.520 68 D HA 0.217 4.857 4.640 0.001 0.000 0.223 68 D C 0.928 177.358 176.300 0.216 0.000 1.186 68 D CA 0.544 54.695 54.000 0.253 0.000 0.821 68 D CB -0.458 40.491 40.800 0.247 0.000 1.072 68 D HN 1.000 nan 8.370 nan 0.000 0.518 69 G N 1.063 109.983 108.800 0.200 0.000 2.143 69 G HA2 -0.355 3.606 3.960 0.001 0.000 0.248 69 G HA3 -0.355 3.606 3.960 0.001 0.000 0.248 69 G C 1.138 176.155 174.900 0.196 0.000 0.991 69 G CA 0.962 46.176 45.100 0.192 0.000 0.689 69 G HN 0.723 nan 8.290 nan 0.000 0.522 70 S N -0.613 115.234 115.700 0.245 0.000 2.423 70 S HA 0.058 4.528 4.470 0.001 0.000 0.231 70 S C 2.244 177.023 174.600 0.298 0.000 1.014 70 S CA 1.364 59.778 58.200 0.356 0.000 0.965 70 S CB -0.102 63.317 63.200 0.366 0.000 0.785 70 S HN 0.977 nan 8.310 nan 0.000 0.495 71 I N 0.594 121.288 120.570 0.206 0.000 2.454 71 I HA -0.022 4.148 4.170 0.001 0.000 0.254 71 I C 1.889 178.077 176.117 0.117 0.000 1.156 71 I CA 1.219 62.613 61.300 0.156 0.000 1.433 71 I CB -0.022 38.068 38.000 0.150 0.000 1.082 71 I HN 0.344 nan 8.210 nan 0.000 0.432 72 I N -1.003 119.631 120.570 0.106 0.000 2.512 72 I HA -0.150 4.020 4.170 0.001 0.000 0.247 72 I C 2.253 178.349 176.117 -0.034 0.000 1.094 72 I CA 0.896 62.226 61.300 0.051 0.000 1.427 72 I CB -0.562 37.478 38.000 0.068 0.000 1.149 72 I HN 0.046 nan 8.210 nan 0.000 0.438 73 T N 1.244 115.749 114.554 -0.081 0.000 2.684 73 T HA -0.157 4.193 4.350 0.001 0.000 0.267 73 T C 0.747 175.064 174.700 -0.638 0.000 1.036 73 T CA 1.678 63.553 62.100 -0.374 0.000 1.148 73 T CB -0.313 68.311 68.868 -0.406 0.000 0.863 73 T HN 0.104 nan 8.240 nan 0.000 0.436 74 F N 1.526 121.498 119.950 0.037 0.000 2.942 74 F HA 0.329 4.856 4.527 0.001 0.000 0.324 74 F C 1.798 177.594 175.800 -0.007 0.000 1.265 74 F CA -0.853 57.160 58.000 0.021 0.000 1.255 74 F CB -0.341 38.683 39.000 0.039 0.000 1.048 74 F HN 0.080 nan 8.300 nan 0.000 0.512 75 S N -1.559 114.174 115.700 0.055 0.000 2.383 75 S HA -0.209 4.262 4.470 0.001 0.000 0.229 75 S C 2.121 176.726 174.600 0.009 0.000 1.030 75 S CA 1.579 59.795 58.200 0.027 0.000 1.002 75 S CB -0.565 62.641 63.200 0.010 0.000 0.829 75 S HN 0.354 nan 8.310 nan 0.000 0.467 76 S N 1.954 117.670 115.700 0.027 0.000 2.419 76 S HA 0.043 4.513 4.470 0.001 0.000 0.235 76 S C 1.673 176.278 174.600 0.008 0.000 1.019 76 S CA 1.474 59.688 58.200 0.023 0.000 0.982 76 S CB -0.454 62.770 63.200 0.040 0.000 0.789 76 S HN 0.554 nan 8.310 nan 0.000 0.490 77 I N 0.988 121.567 120.570 0.015 0.000 2.522 77 I HA 0.000 4.171 4.170 0.001 0.000 0.240 77 I C 2.456 178.337 176.117 -0.393 0.000 1.078 77 I CA 0.629 61.891 61.300 -0.063 0.000 1.422 77 I CB -0.305 37.726 38.000 0.052 0.000 1.188 77 I HN 0.112 nan 8.210 nan 0.000 0.442 78 E N 0.662 120.640 120.200 -0.369 0.000 2.118 78 E HA -0.248 4.103 4.350 0.001 0.000 0.195 78 E C 2.017 178.299 176.600 -0.531 0.000 0.992 78 E CA 2.097 58.101 56.400 -0.660 0.000 0.804 78 E CB -0.294 29.328 29.700 -0.130 0.000 0.741 78 E HN 0.582 nan 8.360 nan 0.000 0.458 79 T N -1.296 113.124 114.554 -0.223 0.000 3.163 79 T HA -0.055 4.295 4.350 0.001 0.000 0.260 79 T C 1.840 176.495 174.700 -0.075 0.000 1.156 79 T CA 1.250 63.295 62.100 -0.093 0.000 1.072 79 T CB -0.333 68.521 68.868 -0.024 0.000 0.937 79 T HN 0.164 nan 8.240 nan 0.000 0.528 80 T N -1.759 112.709 114.554 -0.145 0.000 3.100 80 T HA 0.170 4.520 4.350 0.001 0.000 0.253 80 T C 0.133 174.919 174.700 0.143 0.000 1.118 80 T CA -0.520 61.582 62.100 0.003 0.000 1.058 80 T CB -0.600 68.290 68.868 0.036 0.000 0.953 80 T HN 0.351 nan 8.240 nan 0.000 0.515 81 Y N 1.770 122.140 120.300 0.117 0.000 2.336 81 Y HA 0.282 4.833 4.550 0.001 0.000 0.331 81 Y C 1.932 177.926 175.900 0.157 0.000 1.211 81 Y CA -1.882 56.303 58.100 0.141 0.000 1.346 81 Y CB 0.081 38.620 38.460 0.131 0.000 1.271 81 Y HN 0.157 nan 8.280 nan 0.000 0.538 82 H N 3.740 122.990 119.070 0.299 0.000 2.319 82 H HA -0.111 4.445 4.556 0.001 0.000 0.297 82 H C -1.040 174.427 175.328 0.232 0.000 1.097 82 H CA 2.364 58.552 56.048 0.233 0.000 1.285 82 H CB -0.751 29.144 29.762 0.221 0.000 1.368 82 H HN 0.462 nan 8.280 nan 0.000 0.495 83 P HA -0.081 nan 4.420 nan 0.000 0.221 83 P C 0.693 178.136 177.300 0.238 0.000 1.145 83 P CA 1.230 64.435 63.100 0.174 0.000 0.795 83 P CB -0.047 31.761 31.700 0.179 0.000 0.775 84 N N -0.666 118.169 118.700 0.226 0.000 2.313 84 N HA 0.071 4.812 4.740 0.001 0.000 0.207 84 N C 0.534 176.075 175.510 0.050 0.000 1.141 84 N CA -0.295 52.867 53.050 0.187 0.000 0.830 84 N CB -0.488 38.109 38.487 0.183 0.000 1.008 84 N HN 0.239 nan 8.380 nan 0.000 0.481 85 I N 0.410 120.976 120.570 -0.008 0.000 2.906 85 I HA -0.089 4.081 4.170 0.001 0.000 0.302 85 I C 1.330 177.440 176.117 -0.011 0.000 1.220 85 I CA 1.057 62.337 61.300 -0.033 0.000 1.441 85 I CB 0.163 38.094 38.000 -0.114 0.000 1.336 85 I HN 0.461 nan 8.210 nan 0.000 0.565 86 G N 5.494 114.297 108.800 0.005 0.000 2.234 86 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 86 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 86 G C 0.756 175.660 174.900 0.007 0.000 0.987 86 G CA 0.473 45.578 45.100 0.009 0.000 0.625 86 G HN 0.598 nan 8.290 nan 0.000 0.532 87 L N 1.579 122.800 121.223 -0.002 0.000 2.478 87 L HA 0.081 4.422 4.340 0.001 0.000 0.223 87 L C 2.694 179.578 176.870 0.024 0.000 1.140 87 L CA 1.237 56.080 54.840 0.005 0.000 0.842 87 L CB -0.409 41.643 42.059 -0.011 0.000 0.953 87 L HN 0.487 nan 8.230 nan 0.000 0.452 88 D N 0.420 120.833 120.400 0.021 0.000 2.144 88 D HA -0.249 4.392 4.640 0.001 0.000 0.199 88 D C 1.562 177.879 176.300 0.029 0.000 0.984 88 D CA 1.285 55.299 54.000 0.023 0.000 0.834 88 D CB -0.225 40.586 40.800 0.018 0.000 0.955 88 D HN 0.395 nan 8.370 nan 0.000 0.465 89 E N 0.328 120.547 120.200 0.032 0.000 2.150 89 E HA -0.065 4.286 4.350 0.001 0.000 0.193 89 E C 2.422 179.053 176.600 0.051 0.000 0.985 89 E CA 0.596 57.018 56.400 0.038 0.000 0.814 89 E CB 0.131 29.853 29.700 0.037 0.000 0.752 89 E HN 0.139 nan 8.360 nan 0.000 0.466 90 V N 0.826 120.773 119.914 0.055 0.000 2.358 90 V HA -0.219 3.901 4.120 0.001 0.000 0.246 90 V C 2.308 178.456 176.094 0.089 0.000 1.047 90 V CA 1.221 63.566 62.300 0.076 0.000 1.035 90 V CB -0.353 31.513 31.823 0.071 0.000 0.658 90 V HN 0.135 nan 8.190 nan 0.000 0.452 91 V N 0.490 120.448 119.914 0.073 0.000 2.332 91 V HA -0.287 3.834 4.120 0.001 0.000 0.248 91 V C 2.746 178.874 176.094 0.056 0.000 1.055 91 V CA 2.096 64.438 62.300 0.071 0.000 1.038 91 V CB -1.171 30.682 31.823 0.050 0.000 0.651 91 V HN 0.563 nan 8.190 nan 0.000 0.450 92 A N -0.092 122.754 122.820 0.043 0.000 1.908 92 A HA -0.200 4.120 4.320 0.001 0.000 0.218 92 A C 2.155 179.763 177.584 0.040 0.000 1.181 92 A CA 2.126 54.179 52.037 0.027 0.000 0.627 92 A CB -0.550 18.463 19.000 0.022 0.000 0.818 92 A HN 0.533 nan 8.150 nan 0.000 0.445 93 I N -0.647 119.968 120.570 0.076 0.000 2.252 93 I HA -0.269 3.902 4.170 0.001 0.000 0.245 93 I C 2.737 178.978 176.117 0.206 0.000 1.102 93 I CA 1.375 62.749 61.300 0.124 0.000 1.385 93 I CB -0.327 37.748 38.000 0.127 0.000 1.064 93 I HN 0.411 nan 8.210 nan 0.000 0.414 94 Q N 0.541 120.453 119.800 0.187 0.000 2.137 94 Q HA -0.139 4.201 4.340 0.001 0.000 0.198 94 Q C 2.131 178.177 176.000 0.077 0.000 0.960 94 Q CA 0.830 56.774 55.803 0.235 0.000 0.847 94 Q CB -0.080 28.818 28.738 0.268 0.000 0.915 94 Q HN 0.416 nan 8.270 nan 0.000 0.448 95 K N 0.525 120.932 120.400 0.010 0.000 2.077 95 K HA -0.199 4.121 4.320 0.001 0.000 0.213 95 K C -0.826 175.689 176.600 -0.143 0.000 1.051 95 K CA 1.883 58.124 56.287 -0.076 0.000 0.929 95 K CB -0.867 31.599 32.500 -0.056 0.000 0.715 95 K HN 0.150 nan 8.250 nan 0.000 0.451 96 P HA -0.147 nan 4.420 nan 0.000 0.218 96 P C 0.858 177.925 177.300 -0.388 0.000 1.148 96 P CA 1.270 64.186 63.100 -0.306 0.000 0.822 96 P CB -0.016 31.438 31.700 -0.411 0.000 0.784 97 F N -1.089 118.719 119.950 -0.237 0.000 2.186 97 F HA -0.064 4.463 4.527 0.001 0.000 0.299 97 F C 2.303 177.938 175.800 -0.275 0.000 1.090 97 F CA 0.935 58.814 58.000 -0.202 0.000 1.307 97 F CB -1.127 37.729 39.000 -0.240 0.000 1.019 97 F HN -0.184 nan 8.300 nan 0.000 0.489 98 I N -0.068 120.305 120.570 -0.329 0.000 2.142 98 I HA -0.319 3.851 4.170 0.001 0.000 0.240 98 I C 2.688 178.715 176.117 -0.149 0.000 1.078 98 I CA 1.320 62.440 61.300 -0.300 0.000 1.343 98 I CB -0.845 36.976 38.000 -0.298 0.000 1.046 98 I HN 0.099 nan 8.210 nan 0.000 0.405 99 A N 0.670 123.393 122.820 -0.161 0.000 1.883 99 A HA -0.293 4.027 4.320 0.001 0.000 0.217 99 A C 2.376 179.858 177.584 -0.171 0.000 1.186 99 A CA 2.188 54.138 52.037 -0.145 0.000 0.624 99 A CB -0.651 18.258 19.000 -0.152 0.000 0.822 99 A HN 0.361 nan 8.150 nan 0.000 0.444 100 K N -1.427 118.832 120.400 -0.234 0.000 2.063 100 K HA -0.212 4.109 4.320 0.001 0.000 0.208 100 K C 1.674 178.004 176.600 -0.450 0.000 1.048 100 K CA 1.810 57.886 56.287 -0.352 0.000 0.928 100 K CB -0.217 32.017 32.500 -0.445 0.000 0.713 100 K HN 0.687 nan 8.250 nan 0.000 0.442 101 H N -1.468 117.523 119.070 -0.132 0.000 2.575 101 H HA 0.140 4.697 4.556 0.001 0.000 0.267 101 H C 0.577 175.798 175.328 -0.179 0.000 0.966 101 H CA 0.697 56.648 56.048 -0.161 0.000 1.165 101 H CB 0.726 30.360 29.762 -0.214 0.000 1.433 101 H HN 0.465 nan 8.280 nan 0.000 0.544 102 G N 2.356 111.120 108.800 -0.060 0.000 2.372 102 G HA2 -0.241 3.720 3.960 0.001 0.000 0.297 102 G HA3 -0.241 3.720 3.960 0.001 0.000 0.297 102 G C 0.491 175.366 174.900 -0.042 0.000 1.005 102 G CA 0.655 45.721 45.100 -0.056 0.000 1.173 102 G HN 0.381 nan 8.290 nan 0.000 0.511 103 V N -2.241 117.656 119.914 -0.028 0.000 3.193 103 V HA 0.965 5.085 4.120 0.001 0.000 0.320 103 V C 0.865 177.043 176.094 0.140 0.000 1.112 103 V CA -0.255 62.066 62.300 0.036 0.000 1.026 103 V CB 1.540 33.297 31.823 -0.111 0.000 1.128 103 V HN 1.156 nan 8.190 nan 0.000 0.452 104 T N -1.489 113.209 114.554 0.240 0.000 2.904 104 T HA 0.432 4.783 4.350 0.001 0.000 0.290 104 T C -1.635 173.218 174.700 0.254 0.000 1.018 104 T CA -1.295 60.923 62.100 0.197 0.000 1.075 104 T CB 1.093 70.072 68.868 0.185 0.000 0.986 104 T HN 0.609 nan 8.240 nan 0.000 0.523 105 P HA -0.013 nan 4.420 nan 0.000 0.215 105 P C 1.809 179.280 177.300 0.284 0.000 1.153 105 P CA 1.413 64.645 63.100 0.221 0.000 0.853 105 P CB -0.432 31.349 31.700 0.134 0.000 0.788 106 G N -0.209 108.729 108.800 0.230 0.000 2.402 106 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 106 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 106 G C 1.323 176.357 174.900 0.223 0.000 1.162 106 G CA 0.800 46.023 45.100 0.206 0.000 0.777 106 G HN 0.162 nan 8.290 nan 0.000 0.539 107 D N -0.020 120.533 120.400 0.255 0.000 2.117 107 D HA -0.105 4.535 4.640 0.001 0.000 0.197 107 D C 1.989 178.524 176.300 0.391 0.000 0.987 107 D CA 0.554 54.728 54.000 0.290 0.000 0.829 107 D CB -0.299 40.709 40.800 0.346 0.000 0.961 107 D HN 0.284 nan 8.370 nan 0.000 0.460 108 F N 1.492 121.682 119.950 0.401 0.000 2.069 108 F HA -0.159 4.369 4.527 0.001 0.000 0.298 108 F C 2.293 178.261 175.800 0.279 0.000 1.113 108 F CA 1.160 59.397 58.000 0.396 0.000 1.214 108 F CB -0.310 38.870 39.000 0.300 0.000 0.978 108 F HN -0.142 nan 8.300 nan 0.000 0.474 109 I N 0.193 120.961 120.570 0.328 0.000 2.151 109 I HA -0.374 3.797 4.170 0.001 0.000 0.243 109 I C 2.648 178.834 176.117 0.114 0.000 1.080 109 I CA 1.420 62.840 61.300 0.200 0.000 1.339 109 I CB -0.934 37.205 38.000 0.232 0.000 1.039 109 I HN 0.261 nan 8.210 nan 0.000 0.409 110 A N 0.208 123.120 122.820 0.154 0.000 1.930 110 A HA -0.222 4.098 4.320 0.001 0.000 0.217 110 A C 2.201 179.856 177.584 0.119 0.000 1.175 110 A CA 1.224 53.374 52.037 0.188 0.000 0.627 110 A CB -0.841 18.298 19.000 0.232 0.000 0.815 110 A HN 0.430 nan 8.150 nan 0.000 0.443 111 F N 0.992 120.766 119.950 -0.293 0.000 2.084 111 F HA -0.040 4.488 4.527 0.001 0.000 0.296 111 F C 2.571 178.082 175.800 -0.482 0.000 1.111 111 F CA 1.238 58.772 58.000 -0.776 0.000 1.224 111 F CB -0.564 37.817 39.000 -1.032 0.000 0.991 111 F HN 0.243 nan 8.300 nan 0.000 0.471 112 A N 0.253 122.829 122.820 -0.405 0.000 1.908 112 A HA -0.114 4.207 4.320 0.001 0.000 0.218 112 A C 2.475 179.994 177.584 -0.109 0.000 1.181 112 A CA 1.884 53.726 52.037 -0.324 0.000 0.627 112 A CB -1.844 16.899 19.000 -0.428 0.000 0.818 112 A HN 0.531 nan 8.150 nan 0.000 0.445 113 G N -0.852 107.931 108.800 -0.029 0.000 2.408 113 G HA2 0.055 4.015 3.960 0.001 0.000 0.217 113 G HA3 0.055 4.015 3.960 0.001 0.000 0.217 113 G C 1.714 176.516 174.900 -0.162 0.000 1.150 113 G CA 1.379 46.506 45.100 0.045 0.000 0.776 113 G HN 0.794 nan 8.290 nan 0.000 0.542 114 A N 0.135 122.802 122.820 -0.257 0.000 1.873 114 A HA 0.125 4.446 4.320 0.001 0.000 0.215 114 A C 2.602 179.895 177.584 -0.485 0.000 1.186 114 A CA 1.722 53.473 52.037 -0.476 0.000 0.616 114 A CB -0.633 18.161 19.000 -0.343 0.000 0.823 114 A HN 0.224 nan 8.150 nan 0.000 0.442 115 V N 0.033 119.622 119.914 -0.540 0.000 2.261 115 V HA -0.178 3.942 4.120 0.001 0.000 0.246 115 V C 2.871 178.677 176.094 -0.479 0.000 1.047 115 V CA 2.001 64.004 62.300 -0.496 0.000 1.015 115 V CB -1.555 29.932 31.823 -0.560 0.000 0.642 115 V HN 0.606 nan 8.190 nan 0.000 0.446 116 G N -0.157 108.279 108.800 -0.605 0.000 2.476 116 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 116 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 116 G C 1.669 176.241 174.900 -0.546 0.000 1.164 116 G CA 1.462 46.008 45.100 -0.923 0.000 0.768 116 G HN 0.390 nan 8.290 nan 0.000 0.560 117 V N 1.559 121.229 119.914 -0.406 0.000 2.427 117 V HA -0.151 3.970 4.120 0.001 0.000 0.248 117 V C 3.168 179.061 176.094 -0.335 0.000 1.051 117 V CA 2.194 64.279 62.300 -0.359 0.000 1.048 117 V CB -0.224 31.343 31.823 -0.425 0.000 0.666 117 V HN 0.629 nan 8.190 nan 0.000 0.456 118 S N 0.120 115.618 115.700 -0.337 0.000 2.474 118 S HA -0.185 4.285 4.470 0.001 0.000 0.235 118 S C 1.507 175.987 174.600 -0.200 0.000 0.997 118 S CA 1.682 59.730 58.200 -0.254 0.000 0.949 118 S CB -0.952 62.097 63.200 -0.252 0.000 0.766 118 S HN 0.741 nan 8.310 nan 0.000 0.517 119 N N -0.064 118.491 118.700 -0.242 0.000 2.512 119 N HA 0.095 4.835 4.740 0.001 0.000 0.183 119 N C -0.524 174.915 175.510 -0.118 0.000 1.073 119 N CA 0.318 53.253 53.050 -0.191 0.000 0.911 119 N CB -0.054 38.257 38.487 -0.295 0.000 0.964 119 N HN 0.378 nan 8.380 nan 0.000 0.447 120 c N 2.386 120.929 118.600 -0.095 0.000 2.265 120 c HA 0.335 4.905 4.570 0.001 0.000 0.332 120 c C -2.175 171.953 174.090 0.063 0.000 1.248 120 c CA -1.915 54.408 56.329 -0.009 0.000 1.727 120 c CB 0.525 43.037 42.510 0.003 0.000 2.348 120 c HN 0.174 nan 8.230 nan 0.000 0.519 121 P HA 0.192 nan 4.420 nan 0.000 0.261 121 P C 0.981 178.502 177.300 0.369 0.000 1.173 121 P CA 1.844 65.068 63.100 0.208 0.000 0.760 121 P CB 0.271 32.138 31.700 0.278 0.000 0.783 122 G N 1.702 110.685 108.800 0.305 0.000 2.213 122 G HA2 -0.155 3.806 3.960 0.001 0.000 0.226 122 G HA3 -0.155 3.806 3.960 0.001 0.000 0.226 122 G C 0.436 175.558 174.900 0.370 0.000 0.992 122 G CA -0.041 45.309 45.100 0.417 0.000 0.632 122 G HN 0.835 nan 8.290 nan 0.000 0.511 123 A N 1.726 124.673 122.820 0.211 0.000 2.445 123 A HA 0.646 4.967 4.320 0.001 0.000 0.242 123 A C -1.007 176.571 177.584 -0.010 0.000 1.075 123 A CA -0.060 51.962 52.037 -0.025 0.000 0.777 123 A CB 0.218 19.099 19.000 -0.197 0.000 1.013 123 A HN 0.294 nan 8.150 nan 0.000 0.493 124 P HA 0.210 nan 4.420 nan 0.000 0.274 124 P C -0.700 176.563 177.300 -0.063 0.000 1.256 124 P CA -0.447 62.648 63.100 -0.008 0.000 0.795 124 P CB 0.353 32.074 31.700 0.035 0.000 1.038 125 Q N 0.838 120.619 119.800 -0.032 0.000 2.286 125 Q HA 0.193 4.534 4.340 0.001 0.000 0.267 125 Q C -0.541 175.413 176.000 -0.076 0.000 1.028 125 Q CA 0.468 56.239 55.803 -0.053 0.000 0.901 125 Q CB -0.180 28.545 28.738 -0.021 0.000 1.183 125 Q HN 0.239 nan 8.270 nan 0.000 0.392 126 M N 3.264 122.783 119.600 -0.136 0.000 2.249 126 M HA 0.290 4.771 4.480 0.001 0.000 0.351 126 M C -0.147 176.099 176.300 -0.090 0.000 1.180 126 M CA 0.031 55.221 55.300 -0.184 0.000 1.127 126 M CB 1.214 33.602 32.600 -0.354 0.000 1.546 126 M HN 0.682 nan 8.290 nan 0.000 0.461 127 Q N 1.138 120.941 119.800 0.006 0.000 2.204 127 Q HA 0.659 4.999 4.340 0.001 0.000 0.254 127 Q C -1.470 174.622 176.000 0.154 0.000 0.981 127 Q CA -0.521 55.315 55.803 0.055 0.000 0.897 127 Q CB 2.282 31.123 28.738 0.171 0.000 1.273 127 Q HN 0.533 nan 8.270 nan 0.000 0.464 128 F N 1.393 121.213 119.950 -0.217 0.000 2.730 128 F HA 0.420 4.947 4.527 0.001 0.000 0.335 128 F C -2.133 173.403 175.800 -0.440 0.000 1.212 128 F CA -0.981 56.900 58.000 -0.198 0.000 1.016 128 F CB 0.724 39.615 39.000 -0.181 0.000 1.290 128 F HN 0.389 nan 8.300 nan 0.000 0.495 129 F N 6.632 126.253 119.950 -0.548 0.000 2.420 129 F HA 0.582 5.109 4.527 0.001 0.000 0.342 129 F C -0.555 174.701 175.800 -0.907 0.000 1.113 129 F CA -0.925 56.722 58.000 -0.589 0.000 1.059 129 F CB 1.638 40.455 39.000 -0.306 0.000 1.128 129 F HN 0.380 nan 8.300 nan 0.000 0.475 130 L N 2.982 123.767 121.223 -0.730 0.000 2.295 130 L HA 0.851 5.192 4.340 0.001 0.000 0.285 130 L C 0.012 176.715 176.870 -0.278 0.000 1.035 130 L CA -0.289 54.152 54.840 -0.665 0.000 0.806 130 L CB 1.361 43.032 42.059 -0.646 0.000 1.214 130 L HN 0.699 nan 8.230 nan 0.000 0.426 131 G N 4.481 113.162 108.800 -0.199 0.000 2.441 131 G HA2 0.022 3.983 3.960 0.001 0.000 0.233 131 G HA3 0.022 3.983 3.960 0.001 0.000 0.233 131 G C -0.665 174.122 174.900 -0.188 0.000 1.703 131 G CA -0.863 44.166 45.100 -0.118 0.000 1.020 131 G HN 0.598 nan 8.290 nan 0.000 0.600 132 R N 1.453 121.874 120.500 -0.132 0.000 2.487 132 R HA 0.386 4.727 4.340 0.001 0.000 0.288 132 R C -2.763 173.580 176.300 0.073 0.000 1.394 132 R CA -1.663 54.362 56.100 -0.125 0.000 1.155 132 R CB 2.437 32.646 30.300 -0.152 0.000 1.156 132 R HN 0.239 nan 8.270 nan 0.000 0.553 133 P HA -0.077 nan 4.420 nan 0.000 0.270 133 P C -0.237 177.152 177.300 0.149 0.000 1.223 133 P CA -0.282 62.895 63.100 0.128 0.000 0.785 133 P CB 0.691 32.467 31.700 0.127 0.000 0.923 134 E N 0.745 121.020 120.200 0.125 0.000 2.467 134 E HA 0.188 4.538 4.350 0.001 0.000 0.264 134 E C -0.106 176.593 176.600 0.165 0.000 1.020 134 E CA -0.440 56.036 56.400 0.127 0.000 0.945 134 E CB 0.364 30.115 29.700 0.085 0.000 0.942 134 E HN 0.486 nan 8.360 nan 0.000 0.449 135 A N 2.763 125.712 122.820 0.215 0.000 2.425 135 A HA 0.125 4.446 4.320 0.001 0.000 0.242 135 A C 0.949 178.739 177.584 0.345 0.000 1.077 135 A CA 0.344 52.568 52.037 0.312 0.000 0.781 135 A CB 0.504 19.784 19.000 0.467 0.000 1.020 135 A HN 0.821 nan 8.150 nan 0.000 0.494 136 T N -1.052 113.659 114.554 0.262 0.000 3.000 136 T HA 0.287 4.637 4.350 0.001 0.000 0.248 136 T C 0.599 175.291 174.700 -0.013 0.000 1.034 136 T CA 0.406 62.595 62.100 0.149 0.000 1.060 136 T CB 0.101 68.984 68.868 0.024 0.000 0.983 136 T HN 0.668 nan 8.240 nan 0.000 0.482 137 Q N -0.095 119.566 119.800 -0.232 0.000 2.418 137 Q HA 0.677 5.017 4.340 0.001 0.000 0.282 137 Q C -1.557 174.028 176.000 -0.691 0.000 1.044 137 Q CA -1.021 54.326 55.803 -0.760 0.000 0.813 137 Q CB 2.741 30.867 28.738 -1.020 0.000 1.428 137 Q HN 0.420 nan 8.270 nan 0.000 0.402 138 A N 0.926 123.116 122.820 -1.050 0.000 2.425 138 A HA 0.610 4.931 4.320 0.001 0.000 0.249 138 A C -0.043 177.626 177.584 0.143 0.000 1.084 138 A CA 0.220 52.025 52.037 -0.386 0.000 0.781 138 A CB 0.281 19.102 19.000 -0.299 0.000 1.019 138 A HN 0.685 nan 8.150 nan 0.000 0.490 139 A N 3.879 126.836 122.820 0.228 0.000 2.386 139 A HA 0.612 4.933 4.320 0.001 0.000 0.248 139 A C -2.009 175.719 177.584 0.239 0.000 1.082 139 A CA -1.208 50.952 52.037 0.206 0.000 0.789 139 A CB -0.435 18.645 19.000 0.133 0.000 1.025 139 A HN 0.693 nan 8.150 nan 0.000 0.490 140 P HA 0.182 nan 4.420 nan 0.000 0.275 140 P C -0.510 176.690 177.300 -0.167 0.000 1.266 140 P CA -0.273 62.847 63.100 0.033 0.000 0.793 140 P CB 0.485 32.172 31.700 -0.022 0.000 1.074 141 D N -1.450 118.627 120.400 -0.538 0.000 2.451 141 D HA 0.362 5.002 4.640 0.001 0.000 0.259 141 D C 1.204 177.304 176.300 -0.333 0.000 1.201 141 D CA 0.535 54.015 54.000 -0.867 0.000 1.028 141 D CB 0.165 40.221 40.800 -1.240 0.000 1.095 141 D HN 0.635 nan 8.370 nan 0.000 0.539 142 G N -0.452 108.230 108.800 -0.196 0.000 2.162 142 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 142 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 142 G C 0.971 175.841 174.900 -0.051 0.000 0.976 142 G CA 0.707 45.762 45.100 -0.075 0.000 0.655 142 G HN 0.412 nan 8.290 nan 0.000 0.533 143 L N -0.549 120.637 121.223 -0.063 0.000 2.609 143 L HA 0.301 4.641 4.340 0.001 0.000 0.230 143 L C 0.797 177.627 176.870 -0.067 0.000 1.087 143 L CA 0.133 54.938 54.840 -0.059 0.000 0.874 143 L CB 0.567 42.578 42.059 -0.080 0.000 1.114 143 L HN 0.111 nan 8.230 nan 0.000 0.488 144 V N 1.411 121.291 119.914 -0.057 0.000 2.394 144 V HA 0.312 4.432 4.120 0.001 0.000 0.282 144 V C -2.052 174.050 176.094 0.013 0.000 1.031 144 V CA -1.700 60.515 62.300 -0.142 0.000 0.881 144 V CB 1.141 32.820 31.823 -0.240 0.000 0.982 144 V HN -0.020 nan 8.190 nan 0.000 0.451 145 P HA 0.176 nan 4.420 nan 0.000 0.268 145 P C -0.441 176.803 177.300 -0.095 0.000 1.208 145 P CA -0.037 63.154 63.100 0.152 0.000 0.777 145 P CB 0.638 32.489 31.700 0.251 0.000 0.875 146 E N 2.598 122.427 120.200 -0.619 0.000 2.244 146 E HA 0.219 4.569 4.350 0.001 0.000 0.266 146 E C -1.753 174.386 176.600 -0.769 0.000 0.914 146 E CA -1.855 54.006 56.400 -0.898 0.000 0.794 146 E CB 1.367 30.066 29.700 -1.669 0.000 1.210 146 E HN 0.297 nan 8.360 nan 0.000 0.414 147 P HA -0.045 nan 4.420 nan 0.000 0.229 147 P C 0.855 178.082 177.300 -0.122 0.000 1.160 147 P CA 0.886 63.882 63.100 -0.174 0.000 0.777 147 P CB -0.071 31.637 31.700 0.014 0.000 0.814 148 F N -2.217 117.726 119.950 -0.013 0.000 2.727 148 F HA 0.319 4.847 4.527 0.001 0.000 0.302 148 F C 1.011 176.879 175.800 0.113 0.000 1.097 148 F CA -1.238 56.787 58.000 0.043 0.000 1.330 148 F CB -1.792 37.239 39.000 0.052 0.000 1.084 148 F HN -0.122 nan 8.300 nan 0.000 0.578 149 H N 1.301 120.304 119.070 -0.112 0.000 2.690 149 H HA 0.241 4.798 4.556 0.001 0.000 0.365 149 H C 0.905 176.224 175.328 -0.014 0.000 1.142 149 H CA -0.120 55.913 56.048 -0.025 0.000 1.417 149 H CB 0.919 30.643 29.762 -0.063 0.000 1.446 149 H HN 0.218 nan 8.280 nan 0.000 0.599 150 T N -0.156 114.473 114.554 0.124 0.000 2.868 150 T HA 0.037 4.388 4.350 0.001 0.000 0.292 150 T C 1.669 176.334 174.700 -0.058 0.000 1.028 150 T CA -0.931 61.176 62.100 0.012 0.000 1.059 150 T CB 0.677 69.546 68.868 0.002 0.000 0.991 150 T HN 0.366 nan 8.240 nan 0.000 0.531 151 I N 1.215 121.682 120.570 -0.172 0.000 2.208 151 I HA -0.161 4.009 4.170 0.001 0.000 0.245 151 I C 2.203 178.258 176.117 -0.104 0.000 1.097 151 I CA 1.358 62.483 61.300 -0.292 0.000 1.363 151 I CB -1.432 36.334 38.000 -0.390 0.000 1.051 151 I HN 0.727 nan 8.210 nan 0.000 0.413 152 D N 0.406 120.771 120.400 -0.059 0.000 2.123 152 D HA -0.262 4.379 4.640 0.001 0.000 0.196 152 D C 2.102 178.404 176.300 0.003 0.000 0.992 152 D CA 1.440 55.431 54.000 -0.016 0.000 0.833 152 D CB -0.212 40.577 40.800 -0.018 0.000 0.954 152 D HN 0.538 nan 8.370 nan 0.000 0.455 153 Q N 0.906 120.699 119.800 -0.011 0.000 2.119 153 Q HA -0.115 4.226 4.340 0.001 0.000 0.201 153 Q C 2.130 178.149 176.000 0.031 0.000 0.972 153 Q CA 1.077 56.865 55.803 -0.026 0.000 0.847 153 Q CB 0.163 28.850 28.738 -0.085 0.000 0.903 153 Q HN 0.051 nan 8.270 nan 0.000 0.433 154 V N 0.869 120.838 119.914 0.093 0.000 2.379 154 V HA -0.226 3.895 4.120 0.001 0.000 0.245 154 V C 2.307 178.523 176.094 0.203 0.000 1.044 154 V CA 1.341 63.756 62.300 0.193 0.000 1.036 154 V CB -0.436 31.547 31.823 0.267 0.000 0.664 154 V HN 0.410 nan 8.190 nan 0.000 0.453 155 L N 0.057 121.387 121.223 0.179 0.000 2.083 155 L HA -0.153 4.187 4.340 0.001 0.000 0.209 155 L C 2.720 179.669 176.870 0.132 0.000 1.083 155 L CA 1.528 56.480 54.840 0.186 0.000 0.752 155 L CB -0.736 41.422 42.059 0.166 0.000 0.899 155 L HN 0.377 nan 8.230 nan 0.000 0.433 156 A N 0.121 122.992 122.820 0.085 0.000 1.898 156 A HA -0.252 4.068 4.320 0.001 0.000 0.216 156 A C 2.322 179.940 177.584 0.057 0.000 1.181 156 A CA 1.748 53.817 52.037 0.053 0.000 0.620 156 A CB -0.469 18.543 19.000 0.021 0.000 0.819 156 A HN 0.272 nan 8.150 nan 0.000 0.442 157 R N -0.668 119.873 120.500 0.069 0.000 2.083 157 R HA -0.109 4.231 4.340 0.001 0.000 0.237 157 R C 2.042 178.410 176.300 0.113 0.000 1.137 157 R CA 2.189 58.333 56.100 0.072 0.000 0.951 157 R CB -0.436 29.919 30.300 0.092 0.000 0.851 157 R HN 0.445 nan 8.270 nan 0.000 0.434 158 M N -0.366 119.343 119.600 0.182 0.000 2.200 158 M HA -0.049 4.431 4.480 0.001 0.000 0.265 158 M C 2.046 178.476 176.300 0.217 0.000 1.066 158 M CA 1.018 56.488 55.300 0.283 0.000 1.127 158 M CB -0.935 31.864 32.600 0.331 0.000 1.379 158 M HN 0.222 nan 8.290 nan 0.000 0.420 159 L N 1.015 122.319 121.223 0.135 0.000 2.056 159 L HA -0.171 4.169 4.340 0.001 0.000 0.207 159 L C 2.001 178.861 176.870 -0.016 0.000 1.078 159 L CA 2.093 56.966 54.840 0.055 0.000 0.749 159 L CB -0.819 41.276 42.059 0.059 0.000 0.901 159 L HN 0.259 nan 8.230 nan 0.000 0.433 160 D N -0.475 119.922 120.400 -0.004 0.000 2.084 160 D HA -0.206 4.435 4.640 0.001 0.000 0.194 160 D C 2.123 178.381 176.300 -0.071 0.000 0.990 160 D CA 1.683 55.660 54.000 -0.038 0.000 0.826 160 D CB -0.138 40.646 40.800 -0.026 0.000 0.971 160 D HN 0.385 nan 8.370 nan 0.000 0.453 161 A N -0.653 122.139 122.820 -0.046 0.000 1.883 161 A HA 0.072 4.393 4.320 0.001 0.000 0.217 161 A C 2.145 179.627 177.584 -0.169 0.000 1.186 161 A CA 2.231 54.229 52.037 -0.065 0.000 0.624 161 A CB -0.759 18.256 19.000 0.025 0.000 0.822 161 A HN 0.447 nan 8.150 nan 0.000 0.444 162 G N -3.897 104.690 108.800 -0.355 0.000 4.399 162 G HA2 0.449 4.409 3.960 0.001 0.000 0.268 162 G HA3 0.449 4.409 3.960 0.001 0.000 0.268 162 G C 0.918 175.291 174.900 -0.878 0.000 1.038 162 G CA 0.763 45.411 45.100 -0.754 0.000 0.811 162 G HN 1.669 nan 8.290 nan 0.000 0.408 163 G N 0.154 108.659 108.800 -0.492 0.000 2.147 163 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 163 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 163 G C 0.030 174.813 174.900 -0.195 0.000 1.005 163 G CA -0.069 44.855 45.100 -0.292 0.000 0.713 163 G HN 0.385 nan 8.290 nan 0.000 0.515 164 F N 2.192 122.172 119.950 0.050 0.000 2.445 164 F HA 0.454 4.982 4.527 0.001 0.000 0.359 164 F C 1.096 176.942 175.800 0.077 0.000 1.101 164 F CA -1.117 56.927 58.000 0.073 0.000 1.177 164 F CB 0.675 39.722 39.000 0.079 0.000 1.110 164 F HN 0.289 nan 8.300 nan 0.000 0.522 165 D N 1.918 122.469 120.400 0.252 0.000 2.425 165 D HA 0.019 4.659 4.640 0.001 0.000 0.274 165 D C 1.203 177.616 176.300 0.189 0.000 1.242 165 D CA -0.236 53.869 54.000 0.175 0.000 1.060 165 D CB 0.209 41.086 40.800 0.127 0.000 1.112 165 D HN 0.496 nan 8.370 nan 0.000 0.561 166 E N -0.168 120.130 120.200 0.162 0.000 2.152 166 E HA -0.135 4.215 4.350 0.001 0.000 0.192 166 E C 2.002 178.702 176.600 0.166 0.000 0.983 166 E CA 0.588 57.098 56.400 0.184 0.000 0.818 166 E CB -0.398 29.409 29.700 0.178 0.000 0.758 166 E HN 0.430 nan 8.360 nan 0.000 0.467 167 I N 2.140 122.794 120.570 0.139 0.000 2.133 167 I HA -0.190 3.981 4.170 0.001 0.000 0.238 167 I C 2.381 178.582 176.117 0.140 0.000 1.074 167 I CA 1.293 62.666 61.300 0.122 0.000 1.342 167 I CB -1.263 36.786 38.000 0.082 0.000 1.053 167 I HN 0.161 nan 8.210 nan 0.000 0.404 168 E N 0.172 120.464 120.200 0.154 0.000 2.153 168 E HA -0.180 4.171 4.350 0.001 0.000 0.194 168 E C 2.075 178.712 176.600 0.063 0.000 0.988 168 E CA 1.759 58.254 56.400 0.158 0.000 0.811 168 E CB -0.151 29.712 29.700 0.271 0.000 0.746 168 E HN 0.465 nan 8.360 nan 0.000 0.466 169 T N 1.109 115.707 114.554 0.073 0.000 2.746 169 T HA -0.071 4.279 4.350 0.001 0.000 0.267 169 T C 1.274 175.930 174.700 -0.073 0.000 1.039 169 T CA 0.421 62.509 62.100 -0.020 0.000 1.142 169 T CB -0.062 68.841 68.868 0.058 0.000 0.866 169 T HN -0.082 nan 8.240 nan 0.000 0.444 173 L N 0.411 121.513 121.223 -0.201 0.000 2.549 173 L HA -0.062 4.278 4.340 0.001 0.000 0.229 173 L C 2.209 178.820 176.870 -0.431 0.000 1.158 173 L CA 0.778 55.396 54.840 -0.371 0.000 0.842 173 L CB -0.300 41.619 42.059 -0.234 0.000 0.952 173 L HN 0.215 nan 8.230 nan 0.000 0.452 174 S N 0.244 115.804 115.700 -0.233 0.000 2.402 174 S HA -0.241 4.229 4.470 0.001 0.000 0.233 174 S C 2.273 176.571 174.600 -0.503 0.000 1.030 174 S CA 1.196 59.181 58.200 -0.359 0.000 1.003 174 S CB -0.245 62.797 63.200 -0.263 0.000 0.813 174 S HN 0.579 nan 8.310 nan 0.000 0.477 175 A N 0.947 123.550 122.820 -0.362 0.000 2.032 175 A HA -0.189 4.131 4.320 0.001 0.000 0.221 175 A C 1.574 179.003 177.584 -0.257 0.000 1.165 175 A CA 1.367 53.258 52.037 -0.244 0.000 0.645 175 A CB -0.890 18.095 19.000 -0.025 0.000 0.807 175 A HN 0.709 nan 8.150 nan 0.000 0.453 176 H N -1.458 117.185 119.070 -0.711 0.000 2.563 176 H HA 0.019 4.575 4.556 0.001 0.000 0.272 176 H C 2.104 176.890 175.328 -0.904 0.000 1.005 176 H CA 0.419 55.960 56.048 -0.845 0.000 1.171 176 H CB 0.235 29.214 29.762 -1.306 0.000 1.351 176 H HN 0.556 nan 8.280 nan 0.000 0.602 177 S N 0.956 116.221 115.700 -0.725 0.000 2.481 177 S HA -0.028 4.443 4.470 0.001 0.000 0.231 177 S C 1.083 175.476 174.600 -0.344 0.000 0.996 177 S CA 0.385 58.291 58.200 -0.489 0.000 0.942 177 S CB -0.021 62.823 63.200 -0.592 0.000 0.768 177 S HN 0.479 nan 8.310 nan 0.000 0.520 178 I N -0.963 119.406 120.570 -0.335 0.000 2.956 178 I HA 0.781 4.952 4.170 0.001 0.000 0.311 178 I C -0.607 175.032 176.117 -0.796 0.000 1.436 178 I CA -0.819 60.226 61.300 -0.425 0.000 0.872 178 I CB 0.808 38.702 38.000 -0.177 0.000 2.099 178 I HN 0.093 nan 8.210 nan 0.000 0.624 179 A N 2.397 124.779 122.820 -0.731 0.000 2.608 179 A HA 0.960 5.281 4.320 0.001 0.000 0.292 179 A C -1.438 175.714 177.584 -0.721 0.000 1.066 179 A CA -0.201 51.448 52.037 -0.646 0.000 0.676 179 A CB 1.629 20.462 19.000 -0.278 0.000 1.277 179 A HN 0.932 nan 8.150 nan 0.000 0.413 180 A N -0.125 122.300 122.820 -0.658 0.000 2.556 180 A HA 0.936 5.256 4.320 0.001 0.000 0.294 180 A C -0.259 176.965 177.584 -0.600 0.000 1.091 180 A CA -0.039 51.560 52.037 -0.730 0.000 0.704 180 A CB 1.385 20.200 19.000 -0.308 0.000 1.300 180 A HN 2.511 nan 8.150 nan 0.000 0.406 181 A N 1.069 123.575 122.820 -0.523 0.000 2.260 181 A HA 0.530 4.850 4.320 0.001 0.000 0.312 181 A C 0.041 177.588 177.584 -0.062 0.000 1.321 181 A CA -0.638 51.309 52.037 -0.149 0.000 0.928 181 A CB -0.213 18.809 19.000 0.036 0.000 1.158 181 A HN 0.665 nan 8.150 nan 0.000 0.542 182 N N 1.132 119.820 118.700 -0.021 0.000 2.392 182 N HA 0.000 4.741 4.740 0.001 0.000 0.177 182 N C -0.113 175.413 175.510 0.025 0.000 1.066 182 N CA 0.785 53.834 53.050 -0.000 0.000 0.895 182 N CB 0.595 39.086 38.487 0.006 0.000 0.988 182 N HN 0.728 nan 8.380 nan 0.000 0.457 183 D N -0.646 119.781 120.400 0.044 0.000 2.556 183 D HA 0.143 4.783 4.640 0.001 0.000 0.237 183 D C 1.060 177.412 176.300 0.087 0.000 1.296 183 D CA 0.102 54.137 54.000 0.058 0.000 0.807 183 D CB 1.029 41.856 40.800 0.045 0.000 1.084 183 D HN -0.067 nan 8.370 nan 0.000 0.510 184 V N 0.327 120.305 119.914 0.106 0.000 2.500 184 V HA -0.027 4.094 4.120 0.001 0.000 0.243 184 V C 0.858 177.024 176.094 0.120 0.000 1.039 184 V CA 0.940 63.326 62.300 0.142 0.000 1.053 184 V CB 0.134 32.066 31.823 0.181 0.000 0.695 184 V HN 0.093 nan 8.190 nan 0.000 0.463 185 D N 0.768 121.227 120.400 0.099 0.000 2.274 185 D HA 0.195 4.835 4.640 0.001 0.000 0.239 185 D C -1.810 174.526 176.300 0.060 0.000 1.104 185 D CA -2.095 51.953 54.000 0.079 0.000 0.840 185 D CB 2.268 43.117 40.800 0.082 0.000 1.100 185 D HN 0.091 nan 8.370 nan 0.000 0.477 186 P HA -0.074 nan 4.420 nan 0.000 0.225 186 P C 1.249 178.568 177.300 0.032 0.000 1.156 186 P CA 0.918 64.043 63.100 0.042 0.000 0.787 186 P CB 0.071 31.794 31.700 0.038 0.000 0.802 187 T N -3.025 111.547 114.554 0.030 0.000 2.937 187 T HA 0.044 4.394 4.350 0.001 0.000 0.260 187 T C 0.826 175.542 174.700 0.025 0.000 1.051 187 T CA 0.292 62.406 62.100 0.024 0.000 1.141 187 T CB -0.431 68.450 68.868 0.022 0.000 0.879 187 T HN 0.106 nan 8.240 nan 0.000 0.459 188 I N 1.845 122.433 120.570 0.030 0.000 2.534 188 I HA 0.524 4.694 4.170 0.001 0.000 0.288 188 I C -0.894 175.236 176.117 0.022 0.000 1.077 188 I CA -0.883 60.432 61.300 0.024 0.000 1.051 188 I CB 2.107 40.122 38.000 0.025 0.000 1.234 188 I HN 0.337 nan 8.210 nan 0.000 0.425 189 S N 4.345 120.053 115.700 0.013 0.000 2.654 189 S HA 0.794 5.264 4.470 0.001 0.000 0.283 189 S C 0.656 175.249 174.600 -0.011 0.000 1.180 189 S CA 0.148 58.351 58.200 0.005 0.000 1.021 189 S CB 1.527 64.733 63.200 0.009 0.000 1.018 189 S HN 1.764 nan 8.310 nan 0.000 0.532 190 G N 0.587 109.366 108.800 -0.034 0.000 2.149 190 G HA2 -0.181 3.780 3.960 0.001 0.000 0.235 190 G HA3 -0.181 3.780 3.960 0.001 0.000 0.235 190 G C -0.275 174.572 174.900 -0.087 0.000 1.018 190 G CA -0.111 44.956 45.100 -0.056 0.000 0.728 190 G HN 0.783 nan 8.290 nan 0.000 0.508 191 L N 1.121 122.279 121.223 -0.108 0.000 2.325 191 L HA 0.317 4.657 4.340 0.001 0.000 0.284 191 L C -1.684 175.026 176.870 -0.267 0.000 1.089 191 L CA -1.943 52.828 54.840 -0.114 0.000 0.836 191 L CB 0.874 42.908 42.059 -0.041 0.000 1.184 191 L HN -0.046 nan 8.230 nan 0.000 0.444 192 P HA 0.053 nan 4.420 nan 0.000 0.272 192 P C 0.040 177.181 177.300 -0.265 0.000 1.230 192 P CA -0.153 62.741 63.100 -0.343 0.000 0.788 192 P CB 0.477 32.078 31.700 -0.166 0.000 0.949 193 F N -0.424 119.478 119.950 -0.081 0.000 2.698 193 F HA 0.127 4.655 4.527 0.001 0.000 0.295 193 F C 1.086 176.937 175.800 0.085 0.000 1.124 193 F CA 0.398 58.399 58.000 0.001 0.000 1.426 193 F CB -0.405 38.554 39.000 -0.068 0.000 1.120 193 F HN 0.255 nan 8.300 nan 0.000 0.583 194 D N -2.189 118.292 120.400 0.135 0.000 2.592 194 D HA 0.176 4.817 4.640 0.001 0.000 0.263 194 D C 0.566 176.866 176.300 -0.000 0.000 1.132 194 D CA -0.319 53.727 54.000 0.076 0.000 0.996 194 D CB 0.882 41.720 40.800 0.063 0.000 1.442 194 D HN -0.143 nan 8.370 nan 0.000 0.486 195 S N -1.525 114.169 115.700 -0.009 0.000 2.603 195 S HA 0.069 4.540 4.470 0.001 0.000 0.220 195 S C 0.652 175.260 174.600 0.013 0.000 0.967 195 S CA 0.513 58.723 58.200 0.017 0.000 0.920 195 S CB -0.973 62.263 63.200 0.060 0.000 0.773 195 S HN 0.691 nan 8.310 nan 0.000 0.529 196 T N -0.698 113.834 114.554 -0.036 0.000 3.514 196 T HA 0.433 4.784 4.350 0.001 0.000 0.259 196 T C -1.888 172.756 174.700 -0.093 0.000 1.466 196 T CA -1.454 60.610 62.100 -0.059 0.000 1.562 196 T CB 1.173 69.976 68.868 -0.108 0.000 0.924 196 T HN 0.053 nan 8.240 nan 0.000 0.678 197 P HA 0.033 nan 4.420 nan 0.000 0.228 197 P C 1.316 178.622 177.300 0.010 0.000 1.151 197 P CA 0.707 63.745 63.100 -0.103 0.000 0.770 197 P CB -0.246 31.400 31.700 -0.090 0.000 0.786 198 G N -1.195 107.625 108.800 0.032 0.000 3.337 198 G HA2 0.101 4.061 3.960 0.001 0.000 0.246 198 G HA3 0.101 4.061 3.960 0.001 0.000 0.246 198 G C 0.247 175.161 174.900 0.024 0.000 1.131 198 G CA 0.004 45.145 45.100 0.067 0.000 0.773 198 G HN 0.284 nan 8.290 nan 0.000 0.544 199 Q N -0.444 119.328 119.800 -0.046 0.000 2.323 199 Q HA 0.412 4.752 4.340 0.001 0.000 0.271 199 Q C -1.610 174.311 176.000 -0.133 0.000 1.048 199 Q CA -0.906 54.844 55.803 -0.089 0.000 0.792 199 Q CB 2.548 31.092 28.738 -0.323 0.000 1.280 199 Q HN 0.131 nan 8.270 nan 0.000 0.441 200 F N 4.874 124.740 119.950 -0.141 0.000 2.462 200 F HA 0.238 4.765 4.527 0.001 0.000 0.354 200 F C -0.658 175.058 175.800 -0.140 0.000 1.192 200 F CA -0.146 57.746 58.000 -0.179 0.000 1.173 200 F CB -0.096 38.801 39.000 -0.173 0.000 1.402 200 F HN 0.545 nan 8.300 nan 0.000 0.595 201 D N 0.780 120.806 120.400 -0.624 0.000 2.744 201 D HA 0.264 4.904 4.640 0.001 0.000 0.304 201 D C -0.210 175.846 176.300 -0.406 0.000 1.179 201 D CA -0.827 52.885 54.000 -0.480 0.000 1.024 201 D CB 1.014 41.405 40.800 -0.681 0.000 1.453 201 D HN 0.046 nan 8.370 nan 0.000 0.529 202 S N -0.716 114.858 115.700 -0.209 0.000 2.605 202 S HA -0.027 4.443 4.470 0.001 0.000 0.217 202 S C 1.317 175.876 174.600 -0.068 0.000 0.958 202 S CA -0.231 57.953 58.200 -0.026 0.000 0.919 202 S CB -0.043 63.177 63.200 0.033 0.000 0.780 202 S HN 0.322 nan 8.310 nan 0.000 0.507 203 Q N 0.647 120.324 119.800 -0.205 0.000 2.181 203 Q HA -0.081 4.259 4.340 0.001 0.000 0.205 203 Q C 1.627 177.542 176.000 -0.141 0.000 0.980 203 Q CA 1.082 56.742 55.803 -0.239 0.000 0.862 203 Q CB -0.543 28.010 28.738 -0.309 0.000 0.905 203 Q HN 0.660 nan 8.270 nan 0.000 0.429 204 F N 0.632 120.379 119.950 -0.338 0.000 2.126 204 F HA -0.240 4.287 4.527 0.001 0.000 0.299 204 F C 1.643 177.204 175.800 -0.398 0.000 1.096 204 F CA 1.239 58.993 58.000 -0.410 0.000 1.255 204 F CB -0.355 38.263 39.000 -0.637 0.000 0.997 204 F HN -0.044 nan 8.300 nan 0.000 0.479 205 F N -0.419 119.319 119.950 -0.353 0.000 2.259 205 F HA -0.108 4.420 4.527 0.001 0.000 0.298 205 F C 2.301 178.077 175.800 -0.041 0.000 1.088 205 F CA 1.153 58.917 58.000 -0.394 0.000 1.358 205 F CB -1.251 37.517 39.000 -0.386 0.000 1.040 205 F HN -0.180 nan 8.300 nan 0.000 0.505 206 V N 0.093 120.082 119.914 0.125 0.000 2.244 206 V HA -0.240 3.880 4.120 0.001 0.000 0.244 206 V C 2.134 178.271 176.094 0.072 0.000 1.042 206 V CA 2.008 64.422 62.300 0.189 0.000 1.006 206 V CB -0.648 31.200 31.823 0.040 0.000 0.641 206 V HN 0.268 nan 8.190 nan 0.000 0.446 207 E N 0.562 120.745 120.200 -0.029 0.000 2.106 207 E HA -0.176 4.174 4.350 0.001 0.000 0.192 207 E C 2.217 178.796 176.600 -0.035 0.000 0.984 207 E CA 1.733 58.112 56.400 -0.034 0.000 0.806 207 E CB -0.330 29.347 29.700 -0.038 0.000 0.750 207 E HN 0.807 nan 8.360 nan 0.000 0.458 208 T N -1.072 113.435 114.554 -0.079 0.000 3.007 208 T HA -0.145 4.206 4.350 0.001 0.000 0.270 208 T C 1.836 176.544 174.700 0.012 0.000 1.107 208 T CA 0.835 62.915 62.100 -0.033 0.000 1.118 208 T CB 0.038 68.849 68.868 -0.095 0.000 0.889 208 T HN -0.063 nan 8.240 nan 0.000 0.506 209 Q N 0.108 119.928 119.800 0.034 0.000 2.432 209 Q HA 0.368 4.708 4.340 0.001 0.000 0.205 209 Q C 0.398 176.321 176.000 -0.128 0.000 0.945 209 Q CA 0.097 55.881 55.803 -0.031 0.000 0.924 209 Q CB -0.397 28.355 28.738 0.024 0.000 1.016 209 Q HN 0.601 nan 8.270 nan 0.000 0.503 210 L N 1.120 122.283 121.223 -0.101 0.000 2.436 210 L HA 0.239 4.579 4.340 0.001 0.000 0.265 210 L C 0.588 177.407 176.870 -0.084 0.000 1.168 210 L CA -0.547 54.218 54.840 -0.125 0.000 0.815 210 L CB 0.538 42.543 42.059 -0.089 0.000 1.109 210 L HN 0.101 nan 8.230 nan 0.000 0.462 211 R N 0.974 121.416 120.500 -0.096 0.000 2.570 211 R HA 0.168 4.509 4.340 0.001 0.000 0.277 211 R C 0.019 176.285 176.300 -0.057 0.000 1.039 211 R CA -0.033 56.031 56.100 -0.061 0.000 1.065 211 R CB 0.573 30.829 30.300 -0.074 0.000 0.964 211 R HN 0.759 nan 8.270 nan 0.000 0.428 212 G N 1.377 110.145 108.800 -0.053 0.000 2.390 212 G HA2 0.221 4.182 3.960 0.001 0.000 0.270 212 G HA3 0.221 4.182 3.960 0.001 0.000 0.270 212 G C 0.639 175.467 174.900 -0.119 0.000 1.211 212 G CA -0.092 44.943 45.100 -0.108 0.000 0.842 212 G HN 0.824 nan 8.290 nan 0.000 0.519 213 T N -1.704 112.779 114.554 -0.119 0.000 2.954 213 T HA 0.609 4.960 4.350 0.001 0.000 0.252 213 T C 0.680 175.325 174.700 -0.092 0.000 0.983 213 T CA 0.823 62.869 62.100 -0.089 0.000 0.941 213 T CB 0.445 69.279 68.868 -0.057 0.000 1.141 213 T HN 1.428 nan 8.240 nan 0.000 0.500 214 A N 0.308 123.050 122.820 -0.130 0.000 2.612 214 A HA 0.684 5.004 4.320 0.001 0.000 0.293 214 A C -1.777 175.695 177.584 -0.188 0.000 1.075 214 A CA -0.945 51.039 52.037 -0.088 0.000 0.680 214 A CB 0.579 19.581 19.000 0.003 0.000 1.279 214 A HN 0.207 nan 8.150 nan 0.000 0.411 215 F N 1.420 121.371 119.950 0.001 0.000 2.412 215 F HA 0.436 4.963 4.527 0.001 0.000 0.348 215 F C -0.869 174.940 175.800 0.015 0.000 1.102 215 F CA -1.145 56.861 58.000 0.009 0.000 1.196 215 F CB 1.247 40.251 39.000 0.008 0.000 1.144 215 F HN 0.441 nan 8.300 nan 0.000 0.541 216 P HA 0.093 nan 4.420 nan 0.000 0.229 216 P C 0.547 177.915 177.300 0.114 0.000 1.160 216 P CA 0.939 64.109 63.100 0.116 0.000 0.777 216 P CB 0.516 32.270 31.700 0.091 0.000 0.814 217 G N -0.628 108.255 108.800 0.138 0.000 3.420 217 G HA2 0.203 4.163 3.960 0.001 0.000 0.183 217 G HA3 0.203 4.163 3.960 0.001 0.000 0.183 217 G C -0.855 174.085 174.900 0.067 0.000 1.315 217 G CA -0.340 44.811 45.100 0.085 0.000 0.958 217 G HN -0.052 nan 8.290 nan 0.000 0.745 218 K N 1.214 121.633 120.400 0.031 0.000 2.382 218 K HA 0.394 4.715 4.320 0.001 0.000 0.275 218 K C -0.132 176.382 176.600 -0.143 0.000 1.009 218 K CA 0.055 56.319 56.287 -0.038 0.000 0.970 218 K CB 0.420 32.900 32.500 -0.032 0.000 0.934 218 K HN 0.397 nan 8.250 nan 0.000 0.479 219 T N 1.158 115.547 114.554 -0.276 0.000 2.899 219 T HA 0.194 4.545 4.350 0.001 0.000 0.295 219 T C 0.930 175.160 174.700 -0.783 0.000 1.033 219 T CA 0.087 61.759 62.100 -0.713 0.000 1.084 219 T CB 1.121 69.739 68.868 -0.416 0.000 0.979 219 T HN 0.811 nan 8.240 nan 0.000 0.532 220 G N 1.933 109.909 108.800 -1.374 0.000 2.296 220 G HA2 -0.251 3.709 3.960 0.001 0.000 0.282 220 G HA3 -0.251 3.709 3.960 0.001 0.000 0.282 220 G C 0.257 174.992 174.900 -0.275 0.000 1.014 220 G CA -0.161 44.541 45.100 -0.663 0.000 0.812 220 G HN 0.807 nan 8.290 nan 0.000 0.508 221 I N 0.121 120.567 120.570 -0.207 0.000 2.710 221 I HA 0.004 4.174 4.170 0.001 0.000 0.286 221 I C 1.287 177.443 176.117 0.065 0.000 1.181 221 I CA 0.167 61.454 61.300 -0.022 0.000 1.430 221 I CB 0.663 38.688 38.000 0.042 0.000 1.367 221 I HN 0.277 nan 8.210 nan 0.000 0.577 222 Q N 4.627 124.456 119.800 0.048 0.000 2.255 222 Q HA 0.095 4.436 4.340 0.001 0.000 0.280 222 Q C 0.968 177.098 176.000 0.217 0.000 1.068 222 Q CA 0.966 56.805 55.803 0.060 0.000 0.911 222 Q CB 0.475 29.157 28.738 -0.093 0.000 1.157 222 Q HN 1.005 nan 8.270 nan 0.000 0.380 223 G N 2.595 111.559 108.800 0.273 0.000 2.176 223 G HA2 -0.263 3.698 3.960 0.001 0.000 0.253 223 G HA3 -0.263 3.698 3.960 0.001 0.000 0.253 223 G C 0.039 175.069 174.900 0.217 0.000 0.979 223 G CA 0.359 45.660 45.100 0.336 0.000 0.641 223 G HN 0.818 nan 8.290 nan 0.000 0.530 224 T N -2.271 112.408 114.554 0.208 0.000 2.907 224 T HA 0.897 5.247 4.350 0.001 0.000 0.292 224 T C 0.052 174.875 174.700 0.206 0.000 1.043 224 T CA 0.090 62.311 62.100 0.201 0.000 1.003 224 T CB 2.856 71.880 68.868 0.259 0.000 1.084 224 T HN 1.712 nan 8.240 nan 0.000 0.483 225 V N -0.112 119.823 119.914 0.035 0.000 3.164 225 V HA 0.686 4.807 4.120 0.001 0.000 0.313 225 V C 0.097 175.828 176.094 -0.605 0.000 1.188 225 V CA -1.693 60.482 62.300 -0.207 0.000 1.058 225 V CB 1.563 33.148 31.823 -0.397 0.000 1.110 225 V HN 1.058 nan 8.190 nan 0.000 0.453 226 M N 2.993 122.064 119.600 -0.881 0.000 2.239 226 M HA 0.364 4.845 4.480 0.001 0.000 0.348 226 M C 0.509 176.551 176.300 -0.429 0.000 1.239 226 M CA 0.386 55.141 55.300 -0.908 0.000 1.114 226 M CB 1.215 33.430 32.600 -0.643 0.000 1.641 226 M HN 1.064 nan 8.290 nan 0.000 0.453 227 S N 3.794 119.318 115.700 -0.294 0.000 2.722 227 S HA 0.584 5.054 4.470 0.001 0.000 0.292 227 S C -2.119 172.422 174.600 -0.098 0.000 1.135 227 S CA -1.264 56.859 58.200 -0.128 0.000 1.003 227 S CB 1.351 64.522 63.200 -0.049 0.000 1.067 227 S HN 0.543 nan 8.310 nan 0.000 0.546 228 P HA 0.287 nan 4.420 nan 0.000 0.245 228 P C -0.331 176.956 177.300 -0.023 0.000 1.203 228 P CA 0.313 63.387 63.100 -0.044 0.000 0.792 228 P CB -0.011 31.667 31.700 -0.037 0.000 0.997 229 L N -0.578 120.640 121.223 -0.009 0.000 2.431 229 L HA 0.447 4.788 4.340 0.001 0.000 0.266 229 L C 0.326 177.203 176.870 0.012 0.000 0.978 229 L CA -1.352 53.492 54.840 0.008 0.000 0.822 229 L CB 2.308 44.381 42.059 0.023 0.000 1.310 229 L HN -0.360 nan 8.230 nan 0.000 0.409 230 K N 1.445 121.854 120.400 0.016 0.000 2.489 230 K HA 0.164 4.485 4.320 0.001 0.000 0.278 230 K C 1.055 177.669 176.600 0.023 0.000 1.000 230 K CA 1.098 57.398 56.287 0.021 0.000 1.012 230 K CB 0.656 33.169 32.500 0.021 0.000 0.903 230 K HN 0.948 nan 8.250 nan 0.000 0.485 231 G N 2.051 110.867 108.800 0.027 0.000 2.199 231 G HA2 -0.292 3.668 3.960 0.001 0.000 0.254 231 G HA3 -0.292 3.668 3.960 0.001 0.000 0.254 231 G C 0.119 175.031 174.900 0.019 0.000 0.982 231 G CA 0.501 45.614 45.100 0.021 0.000 0.632 231 G HN 0.603 nan 8.290 nan 0.000 0.529 232 E N 0.107 120.325 120.200 0.031 0.000 2.166 232 E HA 0.651 5.001 4.350 0.001 0.000 0.275 232 E C 0.313 176.962 176.600 0.081 0.000 0.941 232 E CA -0.915 55.513 56.400 0.047 0.000 0.784 232 E CB 0.681 30.412 29.700 0.052 0.000 1.115 232 E HN 0.342 nan 8.360 nan 0.000 0.399 233 M N 4.298 123.980 119.600 0.137 0.000 2.277 233 M HA 0.312 4.792 4.480 0.001 0.000 0.350 233 M C -0.657 175.806 176.300 0.272 0.000 1.180 233 M CA -0.385 55.042 55.300 0.212 0.000 1.103 233 M CB 0.860 33.628 32.600 0.280 0.000 1.577 233 M HN 0.413 nan 8.290 nan 0.000 0.459 234 R N 5.312 125.905 120.500 0.155 0.000 2.409 234 R HA 0.489 4.830 4.340 0.001 0.000 0.313 234 R C -1.578 174.768 176.300 0.076 0.000 0.953 234 R CA -0.580 55.583 56.100 0.105 0.000 0.849 234 R CB 0.956 31.274 30.300 0.029 0.000 1.171 234 R HN 0.822 nan 8.270 nan 0.000 0.458 235 L N 3.909 125.151 121.223 0.031 0.000 2.426 235 L HA 0.067 4.407 4.340 0.001 0.000 0.271 235 L C 1.769 178.687 176.870 0.081 0.000 1.169 235 L CA 0.188 55.048 54.840 0.033 0.000 0.836 235 L CB 1.211 43.227 42.059 -0.071 0.000 1.112 235 L HN 0.750 nan 8.230 nan 0.000 0.465 236 Q N 0.932 120.787 119.800 0.093 0.000 2.124 236 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 236 Q C 1.775 177.831 176.000 0.094 0.000 0.977 236 Q CA 2.147 58.007 55.803 0.095 0.000 0.850 236 Q CB 0.168 28.968 28.738 0.103 0.000 0.901 236 Q HN 0.968 nan 8.270 nan 0.000 0.429 237 T N -0.907 113.698 114.554 0.085 0.000 2.746 237 T HA -0.156 4.194 4.350 0.001 0.000 0.267 237 T C 1.209 176.020 174.700 0.185 0.000 1.039 237 T CA 1.331 63.476 62.100 0.075 0.000 1.142 237 T CB -0.413 68.551 68.868 0.159 0.000 0.866 237 T HN 0.249 nan 8.240 nan 0.000 0.444 238 D N 0.646 121.195 120.400 0.248 0.000 2.117 238 D HA -0.095 4.546 4.640 0.001 0.000 0.197 238 D C 1.944 178.266 176.300 0.035 0.000 0.987 238 D CA 1.421 55.596 54.000 0.291 0.000 0.829 238 D CB -0.664 40.377 40.800 0.402 0.000 0.961 238 D HN 0.550 nan 8.370 nan 0.000 0.460 239 H N 0.656 119.696 119.070 -0.050 0.000 2.289 239 H HA -0.056 4.500 4.556 0.001 0.000 0.296 239 H C 2.143 177.351 175.328 -0.200 0.000 1.091 239 H CA 1.438 57.413 56.048 -0.122 0.000 1.274 239 H CB -0.407 29.309 29.762 -0.076 0.000 1.364 239 H HN 0.053 nan 8.280 nan 0.000 0.490 240 L N -1.217 119.894 121.223 -0.186 0.000 2.093 240 L HA -0.124 4.216 4.340 0.001 0.000 0.208 240 L C 2.065 178.695 176.870 -0.401 0.000 1.085 240 L CA 0.805 55.466 54.840 -0.298 0.000 0.755 240 L CB -0.415 41.494 42.059 -0.249 0.000 0.904 240 L HN 0.227 nan 8.230 nan 0.000 0.435 241 F N 0.224 119.902 119.950 -0.454 0.000 2.186 241 F HA -0.122 4.406 4.527 0.001 0.000 0.299 241 F C 2.560 177.766 175.800 -0.990 0.000 1.090 241 F CA 1.051 58.675 58.000 -0.625 0.000 1.307 241 F CB -0.666 37.918 39.000 -0.692 0.000 1.019 241 F HN -0.011 nan 8.300 nan 0.000 0.489 242 A N -0.290 121.854 122.820 -1.125 0.000 2.067 242 A HA -0.106 4.215 4.320 0.001 0.000 0.219 242 A C 2.087 179.378 177.584 -0.488 0.000 1.158 242 A CA 1.267 52.604 52.037 -1.168 0.000 0.661 242 A CB -0.437 18.049 19.000 -0.858 0.000 0.801 242 A HN 0.363 nan 8.150 nan 0.000 0.452 243 R N -0.789 119.461 120.500 -0.416 0.000 2.404 243 R HA 0.118 4.458 4.340 0.001 0.000 0.237 243 R C -0.127 176.065 176.300 -0.180 0.000 0.907 243 R CA -0.130 55.810 56.100 -0.266 0.000 1.063 243 R CB 0.352 30.457 30.300 -0.324 0.000 1.134 243 R HN 0.394 nan 8.270 nan 0.000 0.529 244 D N 0.229 120.524 120.400 -0.175 0.000 2.389 244 D HA 0.024 4.665 4.640 0.001 0.000 0.247 244 D C 0.404 176.675 176.300 -0.048 0.000 1.128 244 D CA 0.272 54.207 54.000 -0.108 0.000 0.884 244 D CB 1.502 42.227 40.800 -0.125 0.000 1.194 244 D HN -0.046 nan 8.370 nan 0.000 0.441 245 S N 3.179 118.859 115.700 -0.032 0.000 2.400 245 S HA -0.192 4.279 4.470 0.001 0.000 0.232 245 S C 1.756 176.366 174.600 0.016 0.000 1.025 245 S CA 1.075 59.270 58.200 -0.007 0.000 0.993 245 S CB 0.106 63.301 63.200 -0.008 0.000 0.808 245 S HN 0.490 nan 8.310 nan 0.000 0.478 246 R N 0.730 121.247 120.500 0.027 0.000 2.073 246 R HA -0.021 4.319 4.340 0.001 0.000 0.229 246 R C 2.645 179.000 176.300 0.091 0.000 1.120 246 R CA 1.800 57.934 56.100 0.057 0.000 0.967 246 R CB -0.562 29.781 30.300 0.072 0.000 0.862 246 R HN 0.589 nan 8.270 nan 0.000 0.436 247 T N -3.298 111.327 114.554 0.118 0.000 3.015 247 T HA 0.316 4.666 4.350 0.001 0.000 0.250 247 T C 1.974 176.779 174.700 0.175 0.000 1.057 247 T CA 0.270 62.483 62.100 0.188 0.000 1.066 247 T CB 0.180 69.247 68.868 0.331 0.000 0.959 247 T HN 0.125 nan 8.240 nan 0.000 0.488 248 A N 1.268 124.139 122.820 0.086 0.000 1.903 248 A HA -0.142 4.178 4.320 0.001 0.000 0.219 248 A C 2.607 180.278 177.584 0.146 0.000 1.191 248 A CA 1.940 54.025 52.037 0.081 0.000 0.638 248 A CB -1.570 17.436 19.000 0.011 0.000 0.823 248 A HN 0.697 nan 8.150 nan 0.000 0.451 249 c N -1.491 117.162 118.600 0.087 0.000 2.435 249 c HA 0.006 4.576 4.570 0.001 0.000 0.279 249 c C 2.682 176.779 174.090 0.012 0.000 1.321 249 c CA 1.245 57.600 56.329 0.043 0.000 1.752 249 c CB -0.968 41.546 42.510 0.007 0.000 1.959 249 c HN 0.783 nan 8.230 nan 0.000 0.500 250 E N -0.009 120.219 120.200 0.046 0.000 2.072 250 E HA -0.140 4.210 4.350 0.001 0.000 0.190 250 E C 2.049 178.626 176.600 -0.039 0.000 0.982 250 E CA 0.992 57.364 56.400 -0.046 0.000 0.803 250 E CB -0.405 29.316 29.700 0.035 0.000 0.755 250 E HN 0.714 nan 8.360 nan 0.000 0.453 251 W N 1.371 122.655 121.300 -0.026 0.000 2.317 251 W HA -0.256 4.405 4.660 0.001 0.000 0.318 251 W C 2.106 178.608 176.519 -0.029 0.000 1.227 251 W CA 2.082 59.479 57.345 0.085 0.000 1.269 251 W CB -0.364 29.214 29.460 0.197 0.000 1.155 251 W HN 0.276 nan 8.180 nan 0.000 0.484 252 Q N 0.353 120.268 119.800 0.193 0.000 2.297 252 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 252 Q C 2.286 178.162 176.000 -0.206 0.000 0.962 252 Q CA 1.880 57.692 55.803 0.015 0.000 0.879 252 Q CB -0.221 28.544 28.738 0.046 0.000 0.947 252 Q HN 0.218 nan 8.270 nan 0.000 0.462 253 S N -0.717 114.797 115.700 -0.310 0.000 2.469 253 S HA -0.101 4.369 4.470 0.001 0.000 0.238 253 S C 1.265 175.544 174.600 -0.536 0.000 0.998 253 S CA 0.584 58.522 58.200 -0.436 0.000 0.957 253 S CB -0.348 62.527 63.200 -0.541 0.000 0.764 253 S HN 0.387 nan 8.310 nan 0.000 0.514 254 F N 1.785 121.476 119.950 -0.432 0.000 2.664 254 F HA 0.340 4.868 4.527 0.001 0.000 0.296 254 F C 0.947 176.563 175.800 -0.306 0.000 1.125 254 F CA -0.663 57.055 58.000 -0.471 0.000 1.444 254 F CB -0.392 38.037 39.000 -0.952 0.000 1.114 254 F HN -0.031 nan 8.300 nan 0.000 0.576 255 V N 2.227 122.059 119.914 -0.136 0.000 2.458 255 V HA -0.058 4.063 4.120 0.001 0.000 0.287 255 V C 0.681 176.681 176.094 -0.156 0.000 1.009 255 V CA 0.194 62.404 62.300 -0.150 0.000 1.091 255 V CB -0.424 31.198 31.823 -0.336 0.000 0.960 255 V HN 0.514 nan 8.190 nan 0.000 0.476 256 N N 3.261 121.907 118.700 -0.089 0.000 2.747 256 N HA -0.184 4.556 4.740 0.001 0.000 0.249 256 N C -0.076 175.410 175.510 -0.040 0.000 1.107 256 N CA 0.988 54.003 53.050 -0.059 0.000 0.707 256 N CB -0.954 37.480 38.487 -0.089 0.000 1.054 256 N HN 0.823 nan 8.380 nan 0.000 0.555 257 N N 0.553 119.242 118.700 -0.018 0.000 2.725 257 N HA 0.172 4.912 4.740 0.001 0.000 0.248 257 N C 0.800 176.348 175.510 0.064 0.000 1.402 257 N CA -0.246 52.803 53.050 -0.002 0.000 0.766 257 N CB 0.780 39.233 38.487 -0.056 0.000 1.223 257 N HN 0.177 nan 8.380 nan 0.000 0.515 258 Q N 0.328 120.170 119.800 0.071 0.000 2.124 258 Q HA -0.016 4.324 4.340 0.001 0.000 0.202 258 Q C 1.062 177.129 176.000 0.111 0.000 0.977 258 Q CA 2.119 57.983 55.803 0.103 0.000 0.850 258 Q CB -0.048 28.767 28.738 0.129 0.000 0.901 258 Q HN 0.425 nan 8.270 nan 0.000 0.429 259 T N 0.395 114.998 114.554 0.082 0.000 2.746 259 T HA -0.149 4.201 4.350 0.001 0.000 0.267 259 T C 1.558 176.323 174.700 0.108 0.000 1.039 259 T CA 1.531 63.679 62.100 0.080 0.000 1.142 259 T CB -0.229 68.663 68.868 0.041 0.000 0.866 259 T HN 0.378 nan 8.240 nan 0.000 0.444 260 K N 0.560 121.021 120.400 0.103 0.000 2.025 260 K HA -0.052 4.268 4.320 0.001 0.000 0.207 260 K C 2.322 179.116 176.600 0.323 0.000 1.049 260 K CA 0.994 57.360 56.287 0.131 0.000 0.933 260 K CB -0.360 32.140 32.500 0.001 0.000 0.714 260 K HN 0.173 nan 8.250 nan 0.000 0.438 261 L N 1.788 123.231 121.223 0.366 0.000 1.990 261 L HA -0.283 4.058 4.340 0.001 0.000 0.213 261 L C 2.312 179.351 176.870 0.282 0.000 1.072 261 L CA 1.870 56.839 54.840 0.214 0.000 0.755 261 L CB -0.354 41.693 42.059 -0.020 0.000 0.889 261 L HN 0.309 nan 8.230 nan 0.000 0.432 262 Q N -0.899 119.075 119.800 0.290 0.000 2.046 262 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 262 Q C 2.178 178.333 176.000 0.259 0.000 0.975 262 Q CA 1.894 57.883 55.803 0.311 0.000 0.836 262 Q CB -0.193 28.673 28.738 0.214 0.000 0.896 262 Q HN 0.620 nan 8.270 nan 0.000 0.428 263 E N 0.688 121.012 120.200 0.206 0.000 2.051 263 E HA -0.197 4.153 4.350 0.001 0.000 0.192 263 E C 1.638 178.368 176.600 0.216 0.000 0.991 263 E CA 1.273 57.776 56.400 0.172 0.000 0.799 263 E CB 0.026 29.796 29.700 0.116 0.000 0.748 263 E HN 0.307 nan 8.360 nan 0.000 0.449 264 D N 0.142 120.694 120.400 0.253 0.000 2.097 264 D HA -0.164 4.477 4.640 0.001 0.000 0.195 264 D C 1.632 178.131 176.300 0.331 0.000 0.989 264 D CA 0.851 55.024 54.000 0.288 0.000 0.827 264 D CB -0.348 40.666 40.800 0.357 0.000 0.966 264 D HN 0.075 nan 8.370 nan 0.000 0.456 265 F N 1.297 121.361 119.950 0.190 0.000 2.186 265 F HA -0.112 4.415 4.527 0.001 0.000 0.299 265 F C 2.454 178.328 175.800 0.122 0.000 1.090 265 F CA 1.214 59.299 58.000 0.141 0.000 1.307 265 F CB -0.154 38.937 39.000 0.151 0.000 1.019 265 F HN -0.105 nan 8.300 nan 0.000 0.489 266 Q N -0.453 119.442 119.800 0.159 0.000 2.061 266 Q HA -0.297 4.043 4.340 0.001 0.000 0.204 266 Q C 2.327 178.374 176.000 0.078 0.000 0.984 266 Q CA 2.339 58.183 55.803 0.070 0.000 0.846 266 Q CB -0.647 28.162 28.738 0.118 0.000 0.902 266 Q HN 0.506 nan 8.270 nan 0.000 0.421 267 F N 0.411 120.367 119.950 0.011 0.000 2.084 267 F HA -0.205 4.322 4.527 0.001 0.000 0.296 267 F C 1.982 177.771 175.800 -0.019 0.000 1.111 267 F CA 1.328 59.339 58.000 0.018 0.000 1.224 267 F CB -0.362 38.662 39.000 0.040 0.000 0.991 267 F HN 0.152 nan 8.300 nan 0.000 0.471 268 I N -0.204 120.359 120.570 -0.010 0.000 2.394 268 I HA -0.224 3.947 4.170 0.001 0.000 0.251 268 I C 2.151 178.061 176.117 -0.345 0.000 1.136 268 I CA 1.172 62.360 61.300 -0.186 0.000 1.425 268 I CB -0.838 37.151 38.000 -0.018 0.000 1.079 268 I HN 0.318 nan 8.210 nan 0.000 0.425 269 F N 0.521 120.122 119.950 -0.581 0.000 2.134 269 F HA -0.242 4.285 4.527 0.001 0.000 0.299 269 F C 2.443 178.065 175.800 -0.297 0.000 1.097 269 F CA 2.099 59.763 58.000 -0.559 0.000 1.264 269 F CB -0.665 37.902 39.000 -0.722 0.000 1.001 269 F HN -0.029 nan 8.300 nan 0.000 0.479 270 T N 0.712 115.186 114.554 -0.133 0.000 2.746 270 T HA -0.183 4.167 4.350 0.001 0.000 0.267 270 T C 2.202 176.722 174.700 -0.300 0.000 1.039 270 T CA 1.368 63.377 62.100 -0.152 0.000 1.142 270 T CB -0.818 68.008 68.868 -0.068 0.000 0.866 270 T HN 0.396 nan 8.240 nan 0.000 0.444 271 A N 1.488 124.081 122.820 -0.377 0.000 1.865 271 A HA -0.071 4.249 4.320 0.001 0.000 0.217 271 A C 2.268 179.810 177.584 -0.069 0.000 1.191 271 A CA 1.685 53.575 52.037 -0.245 0.000 0.623 271 A CB -1.009 17.878 19.000 -0.189 0.000 0.826 271 A HN 0.429 nan 8.150 nan 0.000 0.444 272 L N 0.874 122.036 121.223 -0.102 0.000 2.042 272 L HA -0.167 4.174 4.340 0.001 0.000 0.210 272 L C 2.652 179.436 176.870 -0.143 0.000 1.076 272 L CA 2.952 57.764 54.840 -0.046 0.000 0.749 272 L CB -0.574 41.365 42.059 -0.201 0.000 0.893 272 L HN 0.505 nan 8.230 nan 0.000 0.432 273 S N -2.529 112.969 115.700 -0.337 0.000 2.515 273 S HA -0.095 4.375 4.470 0.001 0.000 0.231 273 S C 1.575 176.106 174.600 -0.115 0.000 0.987 273 S CA 0.882 58.911 58.200 -0.285 0.000 0.936 273 S CB -1.059 61.852 63.200 -0.481 0.000 0.766 273 S HN 0.678 nan 8.310 nan 0.000 0.528 274 T N -0.594 113.899 114.554 -0.101 0.000 3.092 274 T HA 0.424 4.774 4.350 0.001 0.000 0.258 274 T C 0.383 175.117 174.700 0.057 0.000 1.031 274 T CA -0.588 61.492 62.100 -0.034 0.000 0.925 274 T CB -0.520 68.265 68.868 -0.138 0.000 1.036 274 T HN 0.304 nan 8.240 nan 0.000 0.544 275 L N 1.976 123.217 121.223 0.031 0.000 2.540 275 L HA 0.355 4.695 4.340 0.001 0.000 0.276 275 L C 1.579 178.449 176.870 -0.000 0.000 1.212 275 L CA 1.369 56.207 54.840 -0.004 0.000 0.893 275 L CB -0.043 42.015 42.059 -0.002 0.000 1.138 275 L HN 0.651 nan 8.230 nan 0.000 0.491 276 G N 1.858 110.581 108.800 -0.129 0.000 2.157 276 G HA2 -0.187 3.774 3.960 0.001 0.000 0.239 276 G HA3 -0.187 3.774 3.960 0.001 0.000 0.239 276 G C 0.071 174.573 174.900 -0.663 0.000 0.982 276 G CA -0.404 44.505 45.100 -0.318 0.000 0.650 276 G HN 0.717 nan 8.290 nan 0.000 0.527 277 H N -0.724 118.315 119.070 -0.052 0.000 2.985 277 H HA 0.512 5.069 4.556 0.001 0.000 0.360 277 H C -1.547 173.735 175.328 -0.076 0.000 1.221 277 H CA -0.629 55.388 56.048 -0.051 0.000 1.121 277 H CB 1.983 31.715 29.762 -0.050 0.000 1.854 277 H HN 0.153 nan 8.280 nan 0.000 0.551 278 D N 1.288 121.731 120.400 0.071 0.000 2.373 278 D HA 0.106 4.747 4.640 0.001 0.000 0.227 278 D C 1.021 177.301 176.300 -0.033 0.000 1.091 278 D CA -0.377 53.618 54.000 -0.008 0.000 0.840 278 D CB 0.974 41.769 40.800 -0.009 0.000 1.060 278 D HN 0.471 nan 8.370 nan 0.000 0.502 279 M N 3.537 123.072 119.600 -0.109 0.000 2.202 279 M HA -0.178 4.303 4.480 0.001 0.000 0.262 279 M C 1.257 177.468 176.300 -0.148 0.000 1.063 279 M CA 1.223 56.389 55.300 -0.223 0.000 1.097 279 M CB 0.026 32.389 32.600 -0.395 0.000 1.382 279 M HN 0.451 nan 8.290 nan 0.000 0.413 280 N N 0.023 118.671 118.700 -0.087 0.000 2.166 280 N HA -0.096 4.645 4.740 0.001 0.000 0.186 280 N C 1.345 176.849 175.510 -0.010 0.000 1.019 280 N CA 1.472 54.499 53.050 -0.038 0.000 0.856 280 N CB -0.048 38.421 38.487 -0.030 0.000 0.993 280 N HN 0.385 nan 8.380 nan 0.000 0.426 281 A N 0.465 123.281 122.820 -0.007 0.000 2.238 281 A HA 0.156 4.477 4.320 0.001 0.000 0.208 281 A C 0.919 178.508 177.584 0.008 0.000 1.177 281 A CA 0.135 52.177 52.037 0.008 0.000 0.804 281 A CB 0.006 19.017 19.000 0.019 0.000 0.823 281 A HN 0.158 nan 8.150 nan 0.000 0.482 282 M N -0.048 119.556 119.600 0.006 0.000 2.409 282 M HA 0.437 4.917 4.480 0.001 0.000 0.329 282 M C -0.625 175.706 176.300 0.052 0.000 1.180 282 M CA -0.256 55.050 55.300 0.009 0.000 1.053 282 M CB 1.556 34.156 32.600 0.000 0.000 1.586 282 M HN 0.098 nan 8.290 nan 0.000 0.461 283 I N 1.287 121.842 120.570 -0.025 0.000 2.395 283 I HA 0.089 4.260 4.170 0.001 0.000 0.289 283 I C -0.035 175.973 176.117 -0.182 0.000 1.023 283 I CA -0.469 60.793 61.300 -0.064 0.000 1.350 283 I CB 0.783 38.726 38.000 -0.095 0.000 1.409 283 I HN 0.530 nan 8.210 nan 0.000 0.507 284 D N 5.961 126.247 120.400 -0.190 0.000 2.344 284 D HA 0.114 4.755 4.640 0.001 0.000 0.253 284 D C -0.236 175.809 176.300 -0.424 0.000 1.255 284 D CA -0.095 53.577 54.000 -0.546 0.000 0.894 284 D CB 0.679 41.263 40.800 -0.360 0.000 1.067 284 D HN 0.495 nan 8.370 nan 0.000 0.492 285 c N 3.015 121.304 118.600 -0.518 0.000 2.742 285 c HA 0.174 4.744 4.570 0.001 0.000 0.283 285 c C 2.089 176.118 174.090 -0.102 0.000 1.451 285 c CA -0.377 55.797 56.329 -0.257 0.000 1.785 285 c CB -1.204 41.149 42.510 -0.261 0.000 2.664 285 c HN 0.608 nan 8.230 nan 0.000 0.544 286 S N 1.762 117.332 115.700 -0.217 0.000 2.419 286 S HA -0.194 4.277 4.470 0.001 0.000 0.235 286 S C 2.020 176.590 174.600 -0.050 0.000 1.019 286 S CA 1.594 59.719 58.200 -0.125 0.000 0.982 286 S CB -0.225 62.857 63.200 -0.196 0.000 0.789 286 S HN 0.895 nan 8.310 nan 0.000 0.490 287 E N 1.114 121.291 120.200 -0.038 0.000 2.333 287 E HA -0.099 4.251 4.350 0.001 0.000 0.198 287 E C 1.535 178.161 176.600 0.042 0.000 1.007 287 E CA 1.043 57.457 56.400 0.023 0.000 0.845 287 E CB -0.329 29.406 29.700 0.057 0.000 0.766 287 E HN 0.395 nan 8.360 nan 0.000 0.507 288 V N 1.691 121.580 119.914 -0.041 0.000 2.719 288 V HA -0.075 4.045 4.120 0.001 0.000 0.252 288 V C 1.434 177.514 176.094 -0.022 0.000 1.065 288 V CA 0.593 62.801 62.300 -0.154 0.000 1.086 288 V CB -0.366 31.275 31.823 -0.305 0.000 0.700 288 V HN 0.270 nan 8.190 nan 0.000 0.467 289 I N 3.211 123.752 120.570 -0.048 0.000 2.533 289 I HA 0.203 4.374 4.170 0.001 0.000 0.284 289 I C -1.913 174.159 176.117 -0.074 0.000 1.109 289 I CA -2.439 58.780 61.300 -0.135 0.000 1.412 289 I CB 0.058 37.951 38.000 -0.179 0.000 1.396 289 I HN 0.155 nan 8.210 nan 0.000 0.543 290 P HA 0.083 nan 4.420 nan 0.000 0.269 290 P C -0.355 176.912 177.300 -0.055 0.000 1.215 290 P CA -0.392 62.684 63.100 -0.039 0.000 0.780 290 P CB 0.568 32.242 31.700 -0.043 0.000 0.898 291 A N 3.977 126.780 122.820 -0.027 0.000 2.498 291 A HA 0.338 4.658 4.320 0.001 0.000 0.239 291 A C -1.761 175.793 177.584 -0.049 0.000 1.068 291 A CA -0.884 51.133 52.037 -0.032 0.000 0.766 291 A CB -1.308 17.684 19.000 -0.013 0.000 1.003 291 A HN 0.463 nan 8.150 nan 0.000 0.497 292 P HA 0.140 nan 4.420 nan 0.000 0.274 292 P C -0.686 176.591 177.300 -0.039 0.000 1.231 292 P CA -0.440 62.620 63.100 -0.067 0.000 0.790 292 P CB 0.536 32.195 31.700 -0.068 0.000 0.951 293 K N 2.893 123.271 120.400 -0.036 0.000 2.489 293 K HA 0.129 4.450 4.320 0.001 0.000 0.278 293 K C -1.931 174.669 176.600 -0.000 0.000 1.000 293 K CA -1.121 55.159 56.287 -0.013 0.000 1.012 293 K CB -0.753 31.748 32.500 0.001 0.000 0.903 293 K HN 0.411 nan 8.250 nan 0.000 0.485 294 P HA 0.052 nan 4.420 nan 0.000 0.272 294 P C -0.227 177.032 177.300 -0.069 0.000 1.230 294 P CA -0.480 62.597 63.100 -0.038 0.000 0.788 294 P CB 0.458 32.131 31.700 -0.045 0.000 0.949 295 V N 3.512 123.320 119.914 -0.175 0.000 2.599 295 V HA 0.094 4.214 4.120 0.001 0.000 0.300 295 V C 0.893 176.751 176.094 -0.394 0.000 1.034 295 V CA 0.669 62.674 62.300 -0.491 0.000 1.115 295 V CB -0.658 30.787 31.823 -0.631 0.000 0.934 295 V HN 0.821 nan 8.190 nan 0.000 0.485 299 G N 0.371 109.323 108.800 0.253 0.000 2.531 299 G HA2 0.691 4.652 3.960 0.001 0.000 0.281 299 G HA3 0.691 4.652 3.960 0.001 0.000 0.281 299 G C -2.689 172.363 174.900 0.254 0.000 1.382 299 G CA -1.749 43.446 45.100 0.158 0.000 1.045 299 G HN 0.606 nan 8.290 nan 0.000 0.533 303 F N -0.549 119.347 119.950 -0.090 0.000 2.650 303 F HA 0.933 5.461 4.527 0.001 0.000 0.320 303 F C -1.549 174.185 175.800 -0.110 0.000 1.091 303 F CA -1.539 56.395 58.000 -0.110 0.000 0.962 303 F CB 0.468 39.464 39.000 -0.006 0.000 1.363 303 F HN 0.379 nan 8.300 nan 0.000 0.482 304 F N 1.697 121.793 119.950 0.245 0.000 2.404 304 F HA 0.565 5.092 4.527 0.001 0.000 0.345 304 F C -2.175 173.788 175.800 0.272 0.000 1.110 304 F CA -2.664 55.416 58.000 0.134 0.000 1.130 304 F CB 0.588 39.654 39.000 0.111 0.000 1.129 304 F HN 0.181 nan 8.300 nan 0.000 0.500 305 P HA 0.039 nan 4.420 nan 0.000 0.267 305 P C -0.823 176.629 177.300 0.254 0.000 1.201 305 P CA -0.197 63.119 63.100 0.360 0.000 0.775 305 P CB 0.465 32.281 31.700 0.194 0.000 0.854 306 A N 2.433 125.368 122.820 0.192 0.000 2.566 306 A HA 0.377 4.698 4.320 0.001 0.000 0.245 306 A C 1.507 179.140 177.584 0.083 0.000 1.056 306 A CA 0.974 53.081 52.037 0.116 0.000 0.757 306 A CB -1.567 17.479 19.000 0.076 0.000 0.979 306 A HN 0.881 nan 8.150 nan 0.000 0.508 307 G N 1.692 110.529 108.800 0.062 0.000 2.179 307 G HA2 -0.151 3.809 3.960 0.001 0.000 0.220 307 G HA3 -0.151 3.809 3.960 0.001 0.000 0.220 307 G C 0.101 174.997 174.900 -0.007 0.000 0.990 307 G CA 0.361 45.476 45.100 0.025 0.000 0.646 307 G HN 0.762 nan 8.290 nan 0.000 0.517 308 K N 0.875 121.273 120.400 -0.004 0.000 2.328 308 K HA 0.797 5.117 4.320 0.001 0.000 0.246 308 K C 0.190 176.643 176.600 -0.245 0.000 0.955 308 K CA 0.190 56.405 56.287 -0.120 0.000 0.817 308 K CB 2.061 34.504 32.500 -0.095 0.000 1.208 308 K HN 0.556 nan 8.250 nan 0.000 0.432 309 T N -3.468 110.805 114.554 -0.468 0.000 2.804 309 T HA 0.196 4.546 4.350 0.001 0.000 0.290 309 T C 1.064 175.165 174.700 -0.998 0.000 1.099 309 T CA -0.542 61.191 62.100 -0.611 0.000 1.011 309 T CB 1.205 69.953 68.868 -0.200 0.000 1.291 309 T HN 0.628 nan 8.240 nan 0.000 0.523 310 H N 0.389 119.001 119.070 -0.763 0.000 2.460 310 H HA -0.071 4.486 4.556 0.001 0.000 0.297 310 H C 2.094 177.258 175.328 -0.273 0.000 1.103 310 H CA 1.981 57.810 56.048 -0.365 0.000 1.292 310 H CB -0.458 29.356 29.762 0.087 0.000 1.376 310 H HN 0.761 nan 8.280 nan 0.000 0.531 311 A N 0.257 123.006 122.820 -0.117 0.000 2.125 311 A HA -0.121 4.199 4.320 0.001 0.000 0.219 311 A C 1.887 179.369 177.584 -0.170 0.000 1.156 311 A CA 1.480 53.465 52.037 -0.087 0.000 0.671 311 A CB -0.091 18.872 19.000 -0.061 0.000 0.794 311 A HN 0.437 nan 8.150 nan 0.000 0.459 312 D N -0.603 119.627 120.400 -0.283 0.000 2.350 312 D HA 0.116 4.757 4.640 0.001 0.000 0.213 312 D C 0.190 176.323 176.300 -0.277 0.000 1.031 312 D CA 0.051 53.899 54.000 -0.253 0.000 0.861 312 D CB 0.232 40.873 40.800 -0.266 0.000 0.926 312 D HN 0.233 nan 8.370 nan 0.000 0.520 313 I N 1.812 122.154 120.570 -0.380 0.000 2.474 313 I HA 0.038 4.208 4.170 0.001 0.000 0.287 313 I C 0.678 176.629 176.117 -0.277 0.000 1.048 313 I CA 0.047 61.087 61.300 -0.433 0.000 1.383 313 I CB 0.804 38.357 38.000 -0.745 0.000 1.412 313 I HN -0.234 nan 8.210 nan 0.000 0.531 314 E N 4.917 124.988 120.200 -0.214 0.000 1.986 314 E HA 0.135 4.485 4.350 0.001 0.000 0.264 314 E C -0.286 176.255 176.600 -0.099 0.000 1.023 314 E CA -0.596 55.727 56.400 -0.128 0.000 0.834 314 E CB 0.700 30.337 29.700 -0.104 0.000 1.111 314 E HN 0.312 nan 8.360 nan 0.000 0.417 315 Q N 1.919 121.683 119.800 -0.060 0.000 2.263 315 Q HA 0.040 4.380 4.340 0.001 0.000 0.289 315 Q C -0.039 175.968 176.000 0.012 0.000 1.061 315 Q CA 0.434 56.247 55.803 0.017 0.000 0.927 315 Q CB 1.067 29.835 28.738 0.050 0.000 1.154 315 Q HN 0.615 nan 8.270 nan 0.000 0.378 316 A N 3.410 126.250 122.820 0.034 0.000 2.009 316 A HA 0.119 4.440 4.320 0.001 0.000 0.197 316 A C 0.260 177.861 177.584 0.028 0.000 1.471 316 A CA 0.228 52.267 52.037 0.004 0.000 0.973 316 A CB -0.151 18.824 19.000 -0.041 0.000 1.020 316 A HN 0.769 nan 8.150 nan 0.000 0.476 317 c N 1.778 120.416 118.600 0.063 0.000 2.624 317 c HA 0.558 5.129 4.570 0.001 0.000 0.397 317 c C 1.864 175.980 174.090 0.044 0.000 1.331 317 c CA 0.040 56.401 56.329 0.053 0.000 1.716 317 c CB -0.368 42.179 42.510 0.062 0.000 2.452 317 c HN 0.592 nan 8.230 nan 0.000 0.586 318 A N 4.252 127.088 122.820 0.027 0.000 2.021 318 A HA 0.027 4.348 4.320 0.001 0.000 0.216 318 A C 2.124 179.721 177.584 0.021 0.000 1.163 318 A CA 1.548 53.599 52.037 0.024 0.000 0.676 318 A CB -0.389 18.620 19.000 0.014 0.000 0.818 318 A HN 0.994 nan 8.150 nan 0.000 0.453 319 S N -0.795 114.914 115.700 0.015 0.000 2.470 319 S HA 0.088 4.558 4.470 0.001 0.000 0.225 319 S C 0.448 175.053 174.600 0.008 0.000 1.006 319 S CA 0.739 58.943 58.200 0.007 0.000 0.934 319 S CB -0.007 63.191 63.200 -0.002 0.000 0.778 319 S HN 0.392 nan 8.310 nan 0.000 0.517 320 T N 3.794 118.357 114.554 0.014 0.000 2.928 320 T HA 0.466 4.816 4.350 0.001 0.000 0.296 320 T C -3.169 171.559 174.700 0.046 0.000 1.000 320 T CA -1.446 60.661 62.100 0.012 0.000 0.989 320 T CB 2.410 71.265 68.868 -0.022 0.000 1.005 320 T HN -0.044 nan 8.240 nan 0.000 0.442 321 P HA 0.320 nan 4.420 nan 0.000 0.279 321 P C -0.426 176.985 177.300 0.185 0.000 1.239 321 P CA -0.724 62.466 63.100 0.150 0.000 0.789 321 P CB 0.460 32.250 31.700 0.149 0.000 0.933 322 F N 5.355 125.390 119.950 0.141 0.000 2.578 322 F HA 0.125 4.653 4.527 0.001 0.000 0.381 322 F C -1.583 174.384 175.800 0.279 0.000 1.069 322 F CA -1.568 56.514 58.000 0.136 0.000 1.231 322 F CB -0.188 38.828 39.000 0.026 0.000 1.086 322 F HN 0.255 nan 8.300 nan 0.000 0.564 323 P HA -0.018 nan 4.420 nan 0.000 0.268 323 P C -0.733 176.823 177.300 0.426 0.000 1.208 323 P CA -0.164 63.008 63.100 0.120 0.000 0.777 323 P CB 0.406 32.041 31.700 -0.108 0.000 0.875 324 T N 3.236 117.967 114.554 0.295 0.000 2.739 324 T HA 0.311 4.661 4.350 0.001 0.000 0.298 324 T C 0.507 175.339 174.700 0.221 0.000 0.929 324 T CA -0.125 62.204 62.100 0.382 0.000 1.014 324 T CB -0.601 68.358 68.868 0.151 0.000 0.914 324 T HN 0.161 nan 8.240 nan 0.000 0.509 325 L N 3.138 124.411 121.223 0.084 0.000 2.454 325 L HA 0.533 4.874 4.340 0.001 0.000 0.256 325 L C 0.588 177.495 176.870 0.061 0.000 1.136 325 L CA -1.244 53.495 54.840 -0.169 0.000 0.804 325 L CB 0.410 42.071 42.059 -0.664 0.000 1.181 325 L HN 0.336 nan 8.230 nan 0.000 0.469 326 I N 0.599 121.211 120.570 0.070 0.000 2.519 326 I HA 0.124 4.295 4.170 0.001 0.000 0.287 326 I C 0.066 176.335 176.117 0.253 0.000 1.047 326 I CA 0.197 61.593 61.300 0.161 0.000 1.381 326 I CB 1.254 39.318 38.000 0.106 0.000 1.417 326 I HN 0.536 nan 8.210 nan 0.000 0.540 327 T N 7.530 122.255 114.554 0.284 0.000 2.856 327 T HA 0.537 4.888 4.350 0.001 0.000 0.292 327 T C 0.288 175.097 174.700 0.181 0.000 0.980 327 T CA -0.418 61.864 62.100 0.304 0.000 1.091 327 T CB 0.879 69.896 68.868 0.249 0.000 0.936 327 T HN 0.747 nan 8.240 nan 0.000 0.503 328 A N 5.486 128.411 122.820 0.174 0.000 2.425 328 A HA 0.530 4.851 4.320 0.001 0.000 0.242 328 A C -1.818 175.776 177.584 0.016 0.000 1.077 328 A CA -1.114 50.923 52.037 -0.000 0.000 0.781 328 A CB -0.361 18.611 19.000 -0.046 0.000 1.020 328 A HN 0.586 nan 8.150 nan 0.000 0.494 329 P HA 0.527 nan 4.420 nan 0.000 0.276 329 P C 0.447 177.747 177.300 -0.000 0.000 1.252 329 P CA 1.045 64.140 63.100 -0.009 0.000 0.802 329 P CB 0.804 32.488 31.700 -0.026 0.000 1.035 330 G N 0.653 109.458 108.800 0.008 0.000 2.610 330 G HA2 -0.048 3.913 3.960 0.001 0.000 0.304 330 G HA3 -0.048 3.913 3.960 0.001 0.000 0.304 330 G C -2.774 172.137 174.900 0.018 0.000 1.309 330 G CA -0.552 44.554 45.100 0.009 0.000 0.906 330 G HN 0.690 nan 8.290 nan 0.000 0.521 331 P HA 0.484 nan 4.420 nan 0.000 0.274 331 P C 0.387 177.702 177.300 0.026 0.000 1.246 331 P CA 0.123 63.234 63.100 0.018 0.000 0.795 331 P CB 0.789 32.498 31.700 0.014 0.000 1.006 332 S N -0.004 115.711 115.700 0.024 0.000 2.931 332 S HA 0.162 4.633 4.470 0.001 0.000 0.342 332 S C 0.537 175.157 174.600 0.033 0.000 1.220 332 S CA -0.216 58.001 58.200 0.027 0.000 1.045 332 S CB -0.849 62.362 63.200 0.018 0.000 0.758 332 S HN 0.635 nan 8.310 nan 0.000 0.508 333 A N 4.756 127.605 122.820 0.048 0.000 2.498 333 A HA 0.480 4.800 4.320 0.001 0.000 0.239 333 A C 0.517 178.126 177.584 0.042 0.000 1.068 333 A CA -0.000 52.070 52.037 0.056 0.000 0.766 333 A CB 0.315 19.369 19.000 0.089 0.000 1.003 333 A HN 0.862 nan 8.150 nan 0.000 0.497 334 S N 0.986 116.710 115.700 0.039 0.000 2.570 334 S HA 0.616 5.086 4.470 0.001 0.000 0.286 334 S C -0.978 173.641 174.600 0.032 0.000 1.099 334 S CA -0.555 57.663 58.200 0.031 0.000 0.913 334 S CB 1.406 64.620 63.200 0.024 0.000 1.085 334 S HN 0.877 nan 8.310 nan 0.000 0.480 335 V N 3.449 123.378 119.914 0.026 0.000 2.370 335 V HA 0.712 4.832 4.120 0.001 0.000 0.283 335 V C 0.628 176.729 176.094 0.011 0.000 1.023 335 V CA -0.702 61.610 62.300 0.021 0.000 0.857 335 V CB 0.872 32.705 31.823 0.017 0.000 0.985 335 V HN 1.064 nan 8.190 nan 0.000 0.443 336 A N 5.629 128.454 122.820 0.009 0.000 2.388 336 A HA 0.531 4.851 4.320 0.001 0.000 0.257 336 A C 0.521 178.101 177.584 -0.006 0.000 1.095 336 A CA -0.291 51.748 52.037 0.004 0.000 0.791 336 A CB 0.186 19.190 19.000 0.006 0.000 1.029 336 A HN 0.863 nan 8.150 nan 0.000 0.489 337 R N 0.541 121.036 120.500 -0.008 0.000 2.738 337 R HA 0.271 4.612 4.340 0.001 0.000 0.268 337 R C -0.528 175.764 176.300 -0.014 0.000 1.062 337 R CA 0.062 56.152 56.100 -0.016 0.000 1.158 337 R CB 0.331 30.625 30.300 -0.010 0.000 1.046 337 R HN 0.581 nan 8.270 nan 0.000 0.493 338 I N 3.795 124.353 120.570 -0.019 0.000 2.437 338 I HA 0.258 4.429 4.170 0.001 0.000 0.279 338 I C -2.252 173.861 176.117 -0.007 0.000 1.028 338 I CA -2.631 58.666 61.300 -0.005 0.000 1.142 338 I CB 1.215 39.227 38.000 0.020 0.000 1.266 338 I HN 0.255 nan 8.210 nan 0.000 0.461 339 P HA 0.183 nan 4.420 nan 0.000 0.268 339 P C -2.258 175.044 177.300 0.003 0.000 1.204 339 P CA -0.705 62.393 63.100 -0.003 0.000 0.768 339 P CB -0.130 31.567 31.700 -0.004 0.000 0.842 340 P HA 0.230 nan 4.420 nan 0.000 0.272 340 P C -2.505 174.810 177.300 0.026 0.000 1.240 340 P CA -1.371 61.741 63.100 0.020 0.000 0.791 340 P CB -0.936 30.776 31.700 0.020 0.000 0.978 341 P HA 0.269 nan 4.420 nan 0.000 0.274 341 P C -2.321 175.004 177.300 0.041 0.000 1.231 341 P CA -1.219 61.913 63.100 0.054 0.000 0.790 341 P CB -1.269 30.486 31.700 0.091 0.000 0.951 342 P HA 0.126 nan 4.420 nan 0.000 0.276 342 P C -0.622 176.698 177.300 0.034 0.000 1.230 342 P CA -0.109 63.007 63.100 0.027 0.000 0.776 342 P CB 0.281 31.992 31.700 0.018 0.000 0.888 343 S N 4.730 120.446 115.700 0.028 0.000 2.457 343 S HA 0.123 4.593 4.470 0.001 0.000 0.294 343 S C -1.301 173.313 174.600 0.023 0.000 1.201 343 S CA -0.550 57.667 58.200 0.027 0.000 1.112 343 S CB -0.516 62.698 63.200 0.023 0.000 1.018 343 S HN 0.460 nan 8.310 nan 0.000 0.511 344 P HA 0.147 nan 4.420 nan 0.000 0.261 344 P C -0.268 177.038 177.300 0.009 0.000 1.650 344 P CA 0.227 63.337 63.100 0.017 0.000 0.846 344 P CB -0.442 31.270 31.700 0.020 0.000 1.758 345 N N 0.000 118.706 118.700 0.011 0.000 1.763 345 N HA 0.000 4.740 4.740 0.001 0.000 0.220 345 N CA 0.000 53.055 53.050 0.008 0.000 0.885 345 N CB 0.000 38.492 38.487 0.008 0.000 1.341 345 N HN 0.000 nan 8.380 nan 0.000 0.667