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 1h4n_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF NFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.316 175.328 -0.019 0.000 0.993 4 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 4 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 5 W N 3.808 124.765 121.300 -0.571 0.000 2.161 5 W HA 0.644 5.317 4.660 0.023 0.000 0.344 5 W C -0.429 175.881 176.519 -0.348 0.000 1.262 5 W CA 0.078 57.190 57.345 -0.389 0.000 1.270 5 W CB 0.083 29.179 29.460 -0.606 0.000 1.126 5 W HN 0.824 nan 8.180 nan 0.000 0.598 6 G N 0.825 109.655 108.800 0.050 0.000 2.677 6 G HA2 0.392 4.342 3.960 -0.016 0.000 0.283 6 G HA3 0.392 4.342 3.960 -0.016 0.000 0.283 6 G C -1.879 172.940 174.900 -0.135 0.000 1.221 6 G CA -0.715 44.248 45.100 -0.228 0.000 0.851 6 G HN 0.451 nan 8.290 nan 0.000 0.504 7 Y N 0.733 121.000 120.300 -0.056 0.000 2.707 7 Y HA 0.473 5.006 4.550 -0.029 0.000 0.249 7 Y C 1.415 177.242 175.900 -0.122 0.000 1.166 7 Y CA -0.184 57.892 58.100 -0.039 0.000 1.184 7 Y CB 1.069 39.514 38.460 -0.026 0.000 1.240 7 Y HN 0.657 nan 8.280 nan 0.000 0.547 8 G N -0.085 108.696 108.800 -0.032 0.000 2.557 8 G HA2 0.148 4.099 3.960 -0.016 0.000 0.292 8 G HA3 0.148 4.099 3.960 -0.016 0.000 0.292 8 G C 0.843 175.701 174.900 -0.070 0.000 1.237 8 G CA -0.396 44.679 45.100 -0.042 0.000 0.978 8 G HN -0.069 nan 8.290 nan 0.000 0.498 9 K N -0.628 119.698 120.400 -0.124 0.000 2.152 9 K HA -0.110 4.200 4.320 -0.016 0.000 0.206 9 K C 1.799 178.188 176.600 -0.351 0.000 1.048 9 K CA 1.450 57.584 56.287 -0.256 0.000 0.933 9 K CB -0.180 32.073 32.500 -0.411 0.000 0.721 9 K HN 0.655 nan 8.250 nan 0.000 0.447 10 H N -0.824 118.179 119.070 -0.111 0.000 2.586 10 H HA 0.069 4.614 4.556 -0.019 0.000 0.273 10 H C 0.561 175.519 175.328 -0.617 0.000 0.997 10 H CA 0.453 56.310 56.048 -0.318 0.000 1.177 10 H CB 0.302 29.960 29.762 -0.173 0.000 1.471 10 H HN 0.256 nan 8.280 nan 0.000 0.538 11 N N -0.451 118.092 118.700 -0.262 0.000 2.217 11 N HA 0.095 4.825 4.740 -0.016 0.000 0.239 11 N C 0.544 176.124 175.510 0.117 0.000 1.330 11 N CA 0.132 53.113 53.050 -0.116 0.000 0.838 11 N CB -0.100 38.371 38.487 -0.026 0.000 1.287 11 N HN 0.150 nan 8.380 nan 0.000 0.498 12 G N 1.339 110.176 108.800 0.062 0.000 2.588 12 G HA2 0.312 4.263 3.960 -0.016 0.000 0.278 12 G HA3 0.312 4.263 3.960 -0.016 0.000 0.278 12 G C -1.481 173.097 174.900 -0.535 0.000 1.307 12 G CA -1.116 43.940 45.100 -0.073 0.000 1.016 12 G HN -0.077 nan 8.290 nan 0.000 0.503 13 P HA -0.174 nan 4.420 nan 0.000 0.218 13 P C 1.749 178.535 177.300 -0.857 0.000 1.152 13 P CA 1.681 63.685 63.100 -1.825 0.000 0.857 13 P CB 0.162 31.173 31.700 -1.149 0.000 0.787 14 E N -1.503 118.427 120.200 -0.451 0.000 2.418 14 E HA -0.198 4.142 4.350 -0.016 0.000 0.197 14 E C 1.286 177.790 176.600 -0.161 0.000 1.026 14 E CA 1.307 57.546 56.400 -0.269 0.000 0.862 14 E CB -1.120 28.411 29.700 -0.281 0.000 0.799 14 E HN 0.489 nan 8.360 nan 0.000 0.518 15 H N -1.413 117.624 119.070 -0.055 0.000 2.639 15 H HA 0.056 4.604 4.556 -0.015 0.000 0.267 15 H C 1.108 176.506 175.328 0.117 0.000 0.958 15 H CA 0.157 56.229 56.048 0.041 0.000 1.221 15 H CB 0.003 29.799 29.762 0.057 0.000 1.446 15 H HN 0.165 nan 8.280 nan 0.000 0.512 16 W N 2.136 123.510 121.300 0.123 0.000 2.308 16 W HA -0.196 4.455 4.660 -0.015 0.000 0.301 16 W C 2.444 179.025 176.519 0.103 0.000 1.220 16 W CA 1.560 58.966 57.345 0.103 0.000 1.240 16 W CB -1.361 28.105 29.460 0.009 0.000 1.142 16 W HN 0.592 nan 8.180 nan 0.000 0.521 17 H N -0.831 118.397 119.070 0.264 0.000 2.457 17 H HA -0.062 4.484 4.556 -0.016 0.000 0.297 17 H C 1.821 177.202 175.328 0.088 0.000 1.092 17 H CA 1.916 58.055 56.048 0.151 0.000 1.309 17 H CB -0.704 29.101 29.762 0.072 0.000 1.382 17 H HN 0.062 nan 8.280 nan 0.000 0.535 18 K N 0.102 120.215 120.400 -0.478 0.000 2.097 18 K HA -0.098 4.213 4.320 -0.016 0.000 0.205 18 K C 1.217 177.692 176.600 -0.208 0.000 1.050 18 K CA 1.477 57.571 56.287 -0.321 0.000 0.938 18 K CB 0.180 32.497 32.500 -0.305 0.000 0.718 18 K HN 0.482 nan 8.250 nan 0.000 0.442 19 D N -0.830 119.417 120.400 -0.256 0.000 2.355 19 D HA 0.037 4.668 4.640 -0.016 0.000 0.206 19 D C -0.337 175.412 176.300 -0.919 0.000 1.010 19 D CA 0.661 54.309 54.000 -0.586 0.000 0.875 19 D CB 0.526 40.874 40.800 -0.754 0.000 0.966 19 D HN 0.039 nan 8.370 nan 0.000 0.512 20 F N 1.175 121.100 119.950 -0.042 0.000 2.686 20 F HA 0.265 4.781 4.527 -0.019 0.000 0.365 20 F C -1.729 174.083 175.800 0.019 0.000 1.196 20 F CA -1.929 56.046 58.000 -0.042 0.000 1.198 20 F CB 1.719 40.651 39.000 -0.114 0.000 1.454 20 F HN -0.238 nan 8.300 nan 0.000 0.539 21 P HA -0.211 nan 4.420 nan 0.000 0.220 21 P C 1.782 179.154 177.300 0.120 0.000 1.144 21 P CA 1.317 64.487 63.100 0.116 0.000 0.800 21 P CB 0.662 32.399 31.700 0.061 0.000 0.772 22 I N -0.695 119.948 120.570 0.122 0.000 3.083 22 I HA -0.139 4.021 4.170 -0.016 0.000 0.273 22 I C 2.019 178.196 176.117 0.099 0.000 1.297 22 I CA 0.483 61.838 61.300 0.092 0.000 1.452 22 I CB -0.208 37.836 38.000 0.073 0.000 1.078 22 I HN -0.130 nan 8.210 nan 0.000 0.484 23 A N 0.473 123.380 122.820 0.145 0.000 2.076 23 A HA -0.194 4.116 4.320 -0.016 0.000 0.220 23 A C 1.960 179.599 177.584 0.092 0.000 1.160 23 A CA 1.359 53.486 52.037 0.151 0.000 0.653 23 A CB -0.313 18.836 19.000 0.249 0.000 0.801 23 A HN 0.470 nan 8.150 nan 0.000 0.455 24 K N -0.061 120.383 120.400 0.073 0.000 2.498 24 K HA 0.229 4.539 4.320 -0.016 0.000 0.207 24 K C 0.917 177.534 176.600 0.029 0.000 1.033 24 K CA 0.082 56.385 56.287 0.027 0.000 1.138 24 K CB 0.535 33.035 32.500 0.001 0.000 0.860 24 K HN 0.384 nan 8.250 nan 0.000 0.490 25 G N 0.998 109.824 108.800 0.044 0.000 2.631 25 G HA2 -0.057 3.893 3.960 -0.016 0.000 0.271 25 G HA3 -0.057 3.893 3.960 -0.016 0.000 0.271 25 G C 0.575 175.499 174.900 0.039 0.000 1.302 25 G CA -0.327 44.798 45.100 0.042 0.000 1.002 25 G HN 0.095 nan 8.290 nan 0.000 0.519 26 E N -0.515 119.710 120.200 0.042 0.000 2.371 26 E HA -0.027 4.313 4.350 -0.016 0.000 0.194 26 E C 1.249 177.889 176.600 0.066 0.000 1.012 26 E CA 0.418 56.845 56.400 0.045 0.000 0.860 26 E CB 0.233 29.957 29.700 0.040 0.000 0.811 26 E HN 0.641 nan 8.360 nan 0.000 0.502 27 R N 0.575 121.125 120.500 0.083 0.000 2.674 27 R HA 0.284 4.614 4.340 -0.016 0.000 0.270 27 R C -0.126 176.263 176.300 0.148 0.000 1.492 27 R CA -0.415 55.762 56.100 0.127 0.000 1.624 27 R CB 0.419 30.798 30.300 0.132 0.000 1.307 27 R HN -0.234 nan 8.270 nan 0.000 0.683 28 Q N 0.852 120.724 119.800 0.120 0.000 2.260 28 Q HA 0.436 4.766 4.340 -0.016 0.000 0.242 28 Q C -0.416 175.660 176.000 0.127 0.000 0.932 28 Q CA -0.248 55.622 55.803 0.112 0.000 0.891 28 Q CB 2.166 30.945 28.738 0.068 0.000 1.222 28 Q HN 0.382 nan 8.270 nan 0.000 0.453 29 S N 1.688 117.450 115.700 0.103 0.000 2.634 29 S HA 0.667 5.127 4.470 -0.016 0.000 0.296 29 S C -2.351 172.187 174.600 -0.103 0.000 1.104 29 S CA -1.109 57.081 58.200 -0.015 0.000 0.920 29 S CB 2.112 65.292 63.200 -0.033 0.000 1.111 29 S HN 0.450 nan 8.310 nan 0.000 0.493 30 P HA 0.531 nan 4.420 nan 0.000 0.293 30 P C -0.984 176.081 177.300 -0.392 0.000 1.304 30 P CA -0.421 62.264 63.100 -0.692 0.000 0.767 30 P CB 0.558 31.669 31.700 -0.982 0.000 1.247 31 V N -4.613 115.050 119.914 -0.419 0.000 3.181 31 V HA 0.563 4.673 4.120 -0.016 0.000 0.308 31 V C -1.014 174.965 176.094 -0.190 0.000 1.214 31 V CA -1.072 61.063 62.300 -0.275 0.000 1.053 31 V CB 1.477 33.056 31.823 -0.407 0.000 1.069 31 V HN 0.428 nan 8.190 nan 0.000 0.441 32 D N 0.861 121.160 120.400 -0.168 0.000 2.264 32 D HA 0.465 5.096 4.640 -0.016 0.000 0.250 32 D C -0.371 175.810 176.300 -0.199 0.000 1.113 32 D CA -0.202 53.714 54.000 -0.140 0.000 0.871 32 D CB 0.988 41.718 40.800 -0.116 0.000 1.167 32 D HN 0.655 nan 8.370 nan 0.000 0.447 33 I N 3.618 124.045 120.570 -0.238 0.000 2.291 33 I HA 0.108 4.268 4.170 -0.016 0.000 0.292 33 I C 0.209 176.114 176.117 -0.353 0.000 1.064 33 I CA -0.488 60.578 61.300 -0.391 0.000 1.269 33 I CB 0.819 38.409 38.000 -0.683 0.000 1.418 33 I HN 0.356 nan 8.210 nan 0.000 0.485 34 D N 5.691 125.944 120.400 -0.246 0.000 2.374 34 D HA 0.006 4.636 4.640 -0.016 0.000 0.240 34 D C 1.494 177.694 176.300 -0.167 0.000 1.229 34 D CA -0.056 53.852 54.000 -0.152 0.000 0.895 34 D CB 1.245 42.000 40.800 -0.075 0.000 1.046 34 D HN 0.664 nan 8.370 nan 0.000 0.498 35 T N 1.331 115.764 114.554 -0.201 0.000 2.849 35 T HA -0.192 4.148 4.350 -0.016 0.000 0.270 35 T C 1.372 175.958 174.700 -0.190 0.000 1.066 35 T CA 1.054 63.056 62.100 -0.164 0.000 1.130 35 T CB -0.197 68.587 68.868 -0.140 0.000 0.864 35 T HN 0.488 nan 8.240 nan 0.000 0.481 36 H N 0.227 119.314 119.070 0.028 0.000 2.548 36 H HA 0.224 4.770 4.556 -0.016 0.000 0.265 36 H C 1.647 176.983 175.328 0.014 0.000 0.969 36 H CA 1.072 57.136 56.048 0.027 0.000 1.155 36 H CB 0.206 29.977 29.762 0.016 0.000 1.394 36 H HN 0.452 nan 8.280 nan 0.000 0.570 37 T N -0.031 114.569 114.554 0.076 0.000 3.015 37 T HA 0.241 4.582 4.350 -0.016 0.000 0.250 37 T C 1.146 175.862 174.700 0.028 0.000 1.057 37 T CA 0.136 62.261 62.100 0.042 0.000 1.066 37 T CB 0.235 69.110 68.868 0.012 0.000 0.959 37 T HN 0.297 nan 8.240 nan 0.000 0.488 38 A N 2.264 125.097 122.820 0.021 0.000 2.477 38 A HA 0.383 4.693 4.320 -0.016 0.000 0.246 38 A C 0.424 178.043 177.584 0.059 0.000 1.078 38 A CA 0.008 52.076 52.037 0.051 0.000 0.770 38 A CB 0.194 19.260 19.000 0.109 0.000 1.011 38 A HN -0.024 nan 8.150 nan 0.000 0.494 39 K N 2.149 122.583 120.400 0.056 0.000 2.248 39 K HA 0.177 4.487 4.320 -0.016 0.000 0.281 39 K C -0.984 175.630 176.600 0.024 0.000 1.054 39 K CA -0.347 55.965 56.287 0.041 0.000 0.903 39 K CB 0.607 33.121 32.500 0.024 0.000 1.077 39 K HN 0.650 nan 8.250 nan 0.000 0.474 40 Y N 3.191 123.437 120.300 -0.091 0.000 2.544 40 Y HA 0.060 4.600 4.550 -0.017 0.000 0.330 40 Y C -0.290 175.559 175.900 -0.085 0.000 1.136 40 Y CA -0.270 57.743 58.100 -0.146 0.000 1.417 40 Y CB 0.483 38.853 38.460 -0.150 0.000 1.229 40 Y HN 0.450 nan 8.280 nan 0.000 0.532 41 D N 9.205 129.172 120.400 -0.721 0.000 2.461 41 D HA 0.265 4.895 4.640 -0.016 0.000 0.240 41 D C -2.035 173.796 176.300 -0.781 0.000 1.094 41 D CA -2.447 51.202 54.000 -0.586 0.000 0.868 41 D CB 1.655 42.305 40.800 -0.251 0.000 1.062 41 D HN 0.405 nan 8.370 nan 0.000 0.530 42 P HA -0.103 nan 4.420 nan 0.000 0.228 42 P C 0.819 178.001 177.300 -0.196 0.000 1.151 42 P CA 0.540 63.368 63.100 -0.453 0.000 0.770 42 P CB 0.232 31.806 31.700 -0.211 0.000 0.786 43 S N -1.408 114.187 115.700 -0.176 0.000 2.548 43 S HA 0.093 4.554 4.470 -0.016 0.000 0.215 43 S C 0.900 175.467 174.600 -0.055 0.000 0.976 43 S CA -0.351 57.798 58.200 -0.086 0.000 0.908 43 S CB -0.882 62.279 63.200 -0.065 0.000 0.781 43 S HN 0.049 nan 8.310 nan 0.000 0.519 44 L N 2.612 123.791 121.223 -0.075 0.000 2.410 44 L HA 0.274 4.604 4.340 -0.016 0.000 0.273 44 L C 0.414 177.306 176.870 0.036 0.000 1.144 44 L CA -0.198 54.645 54.840 0.005 0.000 0.863 44 L CB 0.592 42.653 42.059 0.004 0.000 1.140 44 L HN 0.161 nan 8.230 nan 0.000 0.463 45 K N 4.207 124.645 120.400 0.064 0.000 2.107 45 K HA 0.361 4.671 4.320 -0.016 0.000 0.251 45 K C -2.286 174.380 176.600 0.111 0.000 1.012 45 K CA -1.647 54.674 56.287 0.057 0.000 0.920 45 K CB 0.297 32.813 32.500 0.027 0.000 1.033 45 K HN 0.275 nan 8.250 nan 0.000 0.478 46 P HA 0.072 nan 4.420 nan 0.000 0.272 46 P C -0.554 176.781 177.300 0.057 0.000 1.223 46 P CA -0.203 62.961 63.100 0.106 0.000 0.784 46 P CB 0.483 32.211 31.700 0.047 0.000 0.923 47 L N 1.108 122.359 121.223 0.048 0.000 2.439 47 L HA 0.228 4.558 4.340 -0.016 0.000 0.269 47 L C 0.808 177.611 176.870 -0.112 0.000 1.179 47 L CA 0.365 55.140 54.840 -0.108 0.000 0.828 47 L CB 0.527 42.473 42.059 -0.189 0.000 1.106 47 L HN 0.362 nan 8.230 nan 0.000 0.467 48 S N 2.494 118.102 115.700 -0.154 0.000 2.669 48 S HA 0.494 4.955 4.470 -0.016 0.000 0.315 48 S C -0.773 173.697 174.600 -0.217 0.000 1.106 48 S CA -0.636 57.476 58.200 -0.147 0.000 1.107 48 S CB 0.811 63.946 63.200 -0.108 0.000 0.990 48 S HN 0.272 nan 8.310 nan 0.000 0.471 49 V N 4.960 124.713 119.914 -0.268 0.000 2.347 49 V HA 0.484 4.594 4.120 -0.016 0.000 0.280 49 V C -0.109 175.756 176.094 -0.381 0.000 1.021 49 V CA -0.581 61.448 62.300 -0.452 0.000 0.847 49 V CB 1.523 32.985 31.823 -0.601 0.000 0.990 49 V HN 0.863 nan 8.190 nan 0.000 0.444 50 S N 5.067 120.590 115.700 -0.295 0.000 2.426 50 S HA 0.438 4.899 4.470 -0.016 0.000 0.236 50 S C -0.335 174.311 174.600 0.076 0.000 1.368 50 S CA -0.371 57.767 58.200 -0.104 0.000 1.154 50 S CB 0.103 63.278 63.200 -0.042 0.000 1.037 50 S HN 0.654 nan 8.310 nan 0.000 0.481 51 Y N 1.671 121.958 120.300 -0.021 0.000 2.555 51 Y HA 0.130 4.672 4.550 -0.014 0.000 0.259 51 Y C 1.765 177.664 175.900 -0.001 0.000 1.179 51 Y CA -1.543 56.546 58.100 -0.017 0.000 1.230 51 Y CB -0.285 38.160 38.460 -0.025 0.000 1.146 51 Y HN 0.585 nan 8.280 nan 0.000 0.526 52 D N -0.818 119.664 120.400 0.137 0.000 2.264 52 D HA -0.147 4.483 4.640 -0.016 0.000 0.208 52 D C 0.785 177.130 176.300 0.075 0.000 0.966 52 D CA 0.957 55.006 54.000 0.082 0.000 0.864 52 D CB 0.138 40.964 40.800 0.043 0.000 0.933 52 D HN 0.275 nan 8.370 nan 0.000 0.499 53 Q N 0.331 120.182 119.800 0.085 0.000 2.188 53 Q HA 0.340 4.670 4.340 -0.016 0.000 0.212 53 Q C 0.226 176.284 176.000 0.097 0.000 0.846 53 Q CA -0.242 55.606 55.803 0.075 0.000 0.989 53 Q CB 1.061 29.834 28.738 0.059 0.000 1.114 53 Q HN 0.296 nan 8.270 nan 0.000 0.488 54 A N 1.217 124.109 122.820 0.119 0.000 2.511 54 A HA 0.249 4.559 4.320 -0.016 0.000 0.242 54 A C 0.076 177.804 177.584 0.239 0.000 1.069 54 A CA 0.508 52.647 52.037 0.170 0.000 0.763 54 A CB 0.227 19.297 19.000 0.118 0.000 1.001 54 A HN 0.074 nan 8.150 nan 0.000 0.498 55 T N 2.711 117.448 114.554 0.304 0.000 2.977 55 T HA 0.429 4.769 4.350 -0.016 0.000 0.346 55 T C 0.270 175.042 174.700 0.120 0.000 1.140 55 T CA -0.090 62.121 62.100 0.184 0.000 1.040 55 T CB 0.382 69.319 68.868 0.114 0.000 1.046 55 T HN 0.913 nan 8.240 nan 0.000 0.494 56 S N 3.125 118.777 115.700 -0.080 0.000 2.592 56 S HA 0.546 5.006 4.470 -0.016 0.000 0.271 56 S C 0.788 175.248 174.600 -0.233 0.000 1.326 56 S CA -0.785 57.097 58.200 -0.529 0.000 1.024 56 S CB 0.917 63.817 63.200 -0.500 0.000 0.921 56 S HN 0.582 nan 8.310 nan 0.000 0.527 57 L N 0.243 121.326 121.223 -0.233 0.000 2.678 57 L HA 0.499 4.829 4.340 -0.016 0.000 0.211 57 L C 1.075 177.913 176.870 -0.053 0.000 1.043 57 L CA -0.095 54.684 54.840 -0.102 0.000 0.881 57 L CB 0.202 42.216 42.059 -0.074 0.000 1.361 57 L HN 0.692 nan 8.230 nan 0.000 0.484 58 R N 0.079 120.531 120.500 -0.080 0.000 2.710 58 R HA 0.573 4.903 4.340 -0.016 0.000 0.270 58 R C -2.026 174.196 176.300 -0.129 0.000 1.021 58 R CA -0.577 55.494 56.100 -0.049 0.000 0.889 58 R CB 2.905 33.166 30.300 -0.065 0.000 1.243 58 R HN -0.003 nan 8.270 nan 0.000 0.464 59 I N 3.716 124.187 120.570 -0.165 0.000 2.474 59 I HA 0.526 4.686 4.170 -0.016 0.000 0.294 59 I C -1.734 174.272 176.117 -0.186 0.000 1.005 59 I CA -1.061 60.060 61.300 -0.299 0.000 1.113 59 I CB 1.734 39.364 38.000 -0.617 0.000 1.289 59 I HN 0.611 nan 8.210 nan 0.000 0.436 60 L N 7.617 128.760 121.223 -0.133 0.000 2.445 60 L HA 0.533 4.863 4.340 -0.016 0.000 0.262 60 L C -1.546 175.303 176.870 -0.034 0.000 0.974 60 L CA -0.369 54.420 54.840 -0.086 0.000 0.822 60 L CB 1.910 43.921 42.059 -0.080 0.000 1.339 60 L HN 0.609 nan 8.230 nan 0.000 0.409 61 N N 2.599 121.277 118.700 -0.037 0.000 2.462 61 N HA 0.191 4.921 4.740 -0.016 0.000 0.242 61 N C -0.272 175.213 175.510 -0.042 0.000 1.010 61 N CA -0.265 52.784 53.050 -0.002 0.000 0.939 61 N CB 0.728 39.208 38.487 -0.011 0.000 1.127 61 N HN 0.789 nan 8.380 nan 0.000 0.509 62 N N 3.190 121.833 118.700 -0.096 0.000 2.314 62 N HA 0.139 4.869 4.740 -0.016 0.000 0.200 62 N C 1.067 176.478 175.510 -0.165 0.000 1.135 62 N CA 0.420 53.371 53.050 -0.165 0.000 0.835 62 N CB 0.014 38.341 38.487 -0.267 0.000 0.989 62 N HN 0.666 nan 8.380 nan 0.000 0.478 63 G N 0.594 109.364 108.800 -0.051 0.000 2.241 63 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.244 63 G HA3 -0.329 3.621 3.960 -0.016 0.000 0.244 63 G C 0.690 175.753 174.900 0.270 0.000 0.998 63 G CA 0.516 45.666 45.100 0.082 0.000 0.621 63 G HN 0.734 nan 8.290 nan 0.000 0.519 64 H N -1.000 118.212 119.070 0.238 0.000 3.440 64 H HA 0.720 5.282 4.556 0.010 0.000 0.259 64 H C 0.730 176.219 175.328 0.268 0.000 1.120 64 H CA 0.904 57.179 56.048 0.377 0.000 1.191 64 H CB 0.514 30.463 29.762 0.311 0.000 1.537 64 H HN 1.515 nan 8.280 nan 0.000 0.547 65 A N 1.129 124.000 122.820 0.086 0.000 2.410 65 A HA 0.450 4.760 4.320 -0.016 0.000 0.300 65 A C -2.049 175.594 177.584 0.100 0.000 1.077 65 A CA -0.604 51.469 52.037 0.059 0.000 0.610 65 A CB 0.289 19.279 19.000 -0.016 0.000 1.371 65 A HN 0.259 nan 8.150 nan 0.000 0.510 66 F N 0.120 120.115 119.950 0.074 0.000 2.532 66 F HA 0.806 5.311 4.527 -0.036 0.000 0.321 66 F C -0.534 175.231 175.800 -0.058 0.000 1.089 66 F CA -0.865 57.106 58.000 -0.048 0.000 0.926 66 F CB 1.367 40.295 39.000 -0.120 0.000 1.168 66 F HN 0.543 nan 8.300 nan 0.000 0.459 67 N N 1.641 120.341 118.700 0.001 0.000 2.269 67 N HA 0.645 5.376 4.740 -0.016 0.000 0.304 67 N C -1.810 173.563 175.510 -0.228 0.000 1.072 67 N CA -1.137 51.832 53.050 -0.135 0.000 0.802 67 N CB 2.862 41.284 38.487 -0.109 0.000 1.348 67 N HN 0.439 nan 8.380 nan 0.000 0.484 68 V N 1.807 121.427 119.914 -0.490 0.000 2.370 68 V HA 0.219 4.329 4.120 -0.016 0.000 0.283 68 V C -0.215 175.604 176.094 -0.458 0.000 1.023 68 V CA -0.512 61.396 62.300 -0.653 0.000 0.857 68 V CB 1.059 32.114 31.823 -1.279 0.000 0.985 68 V HN 0.667 nan 8.190 nan 0.000 0.443 69 E N 4.028 124.026 120.200 -0.338 0.000 2.242 69 E HA 0.624 4.964 4.350 -0.016 0.000 0.275 69 E C -1.382 175.033 176.600 -0.309 0.000 1.002 69 E CA -0.346 55.946 56.400 -0.180 0.000 0.841 69 E CB 1.718 31.345 29.700 -0.123 0.000 1.109 69 E HN 0.484 nan 8.360 nan 0.000 0.394 70 F N 0.478 120.400 119.950 -0.046 0.000 2.561 70 F HA 0.174 4.691 4.527 -0.016 0.000 0.321 70 F C 0.090 175.902 175.800 0.019 0.000 1.065 70 F CA -1.118 56.880 58.000 -0.003 0.000 0.934 70 F CB 1.448 40.442 39.000 -0.011 0.000 1.215 70 F HN 0.319 nan 8.300 nan 0.000 0.471 71 D N 1.532 122.052 120.400 0.201 0.000 2.338 71 D HA 0.086 4.716 4.640 -0.016 0.000 0.255 71 D C -0.121 176.286 176.300 0.178 0.000 1.237 71 D CA -0.088 53.999 54.000 0.146 0.000 0.883 71 D CB 0.423 41.287 40.800 0.106 0.000 1.087 71 D HN 0.502 nan 8.370 nan 0.000 0.485 72 D N 1.231 121.751 120.400 0.200 0.000 2.643 72 D HA -0.028 4.602 4.640 -0.016 0.000 0.244 72 D C 0.639 177.096 176.300 0.262 0.000 1.257 72 D CA -0.261 53.885 54.000 0.243 0.000 0.831 72 D CB -0.363 40.689 40.800 0.420 0.000 1.043 72 D HN 0.199 nan 8.370 nan 0.000 0.488 73 S N -1.207 114.599 115.700 0.177 0.000 2.562 73 S HA 0.075 4.535 4.470 -0.016 0.000 0.221 73 S C 0.680 175.351 174.600 0.119 0.000 0.975 73 S CA -0.019 58.276 58.200 0.157 0.000 0.918 73 S CB 0.025 63.291 63.200 0.109 0.000 0.772 73 S HN 0.308 nan 8.310 nan 0.000 0.531 74 Q N -0.225 119.629 119.800 0.089 0.000 2.590 74 Q HA 0.315 4.645 4.340 -0.016 0.000 0.295 74 Q C -1.946 174.062 176.000 0.012 0.000 0.973 74 Q CA -0.929 54.902 55.803 0.047 0.000 0.768 74 Q CB 0.978 29.742 28.738 0.044 0.000 1.479 74 Q HN 0.010 nan 8.270 nan 0.000 0.419 75 D N 1.616 122.009 120.400 -0.011 0.000 2.600 75 D HA 0.074 4.704 4.640 -0.016 0.000 0.226 75 D C 0.178 176.480 176.300 0.004 0.000 1.119 75 D CA 0.506 54.488 54.000 -0.030 0.000 1.051 75 D CB 0.396 41.172 40.800 -0.040 0.000 1.106 75 D HN 0.293 nan 8.370 nan 0.000 0.491 76 K N 0.298 120.712 120.400 0.023 0.000 2.121 76 K HA 0.203 4.513 4.320 -0.016 0.000 0.203 76 K C 0.717 177.357 176.600 0.067 0.000 1.041 76 K CA 0.352 56.669 56.287 0.049 0.000 0.969 76 K CB 0.503 33.045 32.500 0.070 0.000 0.799 76 K HN 0.134 nan 8.250 nan 0.000 0.456 77 A N 2.051 124.911 122.820 0.067 0.000 2.285 77 A HA 0.494 4.804 4.320 -0.016 0.000 0.310 77 A C -0.461 177.225 177.584 0.170 0.000 1.266 77 A CA -0.652 51.469 52.037 0.140 0.000 0.832 77 A CB 0.624 19.596 19.000 -0.046 0.000 1.163 77 A HN 0.071 nan 8.150 nan 0.000 0.499 78 V N 0.676 120.703 119.914 0.188 0.000 3.001 78 V HA 0.916 5.026 4.120 -0.016 0.000 0.314 78 V C -1.014 175.103 176.094 0.038 0.000 1.099 78 V CA -1.031 61.337 62.300 0.114 0.000 0.989 78 V CB 1.715 33.543 31.823 0.008 0.000 1.040 78 V HN 1.012 nan 8.190 nan 0.000 0.434 79 L N 2.953 124.145 121.223 -0.053 0.000 2.385 79 L HA 0.917 5.247 4.340 -0.016 0.000 0.273 79 L C -0.449 176.316 176.870 -0.176 0.000 0.990 79 L CA -0.086 54.601 54.840 -0.255 0.000 0.821 79 L CB 1.557 43.226 42.059 -0.649 0.000 1.279 79 L HN 1.121 nan 8.230 nan 0.000 0.412 80 K N 3.013 123.305 120.400 -0.180 0.000 2.507 80 K HA 0.964 5.274 4.320 -0.016 0.000 0.284 80 K C -0.126 176.388 176.600 -0.143 0.000 1.038 80 K CA -0.612 55.606 56.287 -0.116 0.000 0.903 80 K CB 0.897 33.364 32.500 -0.054 0.000 1.531 80 K HN 1.089 nan 8.250 nan 0.000 0.430 81 G N -0.591 108.151 108.800 -0.098 0.000 2.584 81 G HA2 0.192 4.142 3.960 -0.016 0.000 0.229 81 G HA3 0.192 4.142 3.960 -0.016 0.000 0.229 81 G C 0.589 175.424 174.900 -0.108 0.000 1.320 81 G CA 0.294 45.344 45.100 -0.082 0.000 0.891 81 G HN 1.845 nan 8.290 nan 0.000 0.573 82 G N -0.653 108.111 108.800 -0.059 0.000 2.611 82 G HA2 -0.044 3.906 3.960 -0.016 0.000 0.301 82 G HA3 -0.044 3.906 3.960 -0.016 0.000 0.301 82 G C -0.362 174.538 174.900 0.001 0.000 1.233 82 G CA 1.705 46.788 45.100 -0.029 0.000 0.993 82 G HN 1.607 nan 8.290 nan 0.000 0.553 83 P HA 0.275 nan 4.420 nan 0.000 0.261 83 P C 0.655 177.926 177.300 -0.049 0.000 1.268 83 P CA 0.143 63.239 63.100 -0.006 0.000 0.833 83 P CB 0.058 31.772 31.700 0.024 0.000 1.231 84 L N 0.379 121.538 121.223 -0.107 0.000 2.371 84 L HA 0.380 4.710 4.340 -0.016 0.000 0.272 84 L C 0.490 177.372 176.870 0.021 0.000 1.124 84 L CA -0.166 54.623 54.840 -0.086 0.000 0.816 84 L CB 0.394 42.304 42.059 -0.248 0.000 1.129 84 L HN -0.185 nan 8.230 nan 0.000 0.448 85 D N 1.545 122.009 120.400 0.106 0.000 2.408 85 D HA 0.568 5.198 4.640 -0.016 0.000 0.243 85 D C 0.142 176.509 176.300 0.112 0.000 1.075 85 D CA 0.575 54.622 54.000 0.078 0.000 0.832 85 D CB 1.831 42.663 40.800 0.053 0.000 1.162 85 D HN 0.733 nan 8.370 nan 0.000 0.515 86 G N 2.329 111.160 108.800 0.051 0.000 2.631 86 G HA2 -0.121 3.829 3.960 -0.016 0.000 0.504 86 G HA3 -0.121 3.829 3.960 -0.016 0.000 0.504 86 G C -0.611 174.312 174.900 0.039 0.000 1.306 86 G CA -0.678 44.416 45.100 -0.009 0.000 0.897 86 G HN 0.472 nan 8.290 nan 0.000 0.520 87 T N 0.705 115.212 114.554 -0.078 0.000 2.829 87 T HA 0.628 4.968 4.350 -0.016 0.000 0.282 87 T C -1.066 173.533 174.700 -0.168 0.000 0.990 87 T CA 0.044 62.111 62.100 -0.055 0.000 1.028 87 T CB 1.224 70.028 68.868 -0.107 0.000 0.951 87 T HN 0.500 nan 8.240 nan 0.000 0.460 88 Y N 1.686 121.883 120.300 -0.171 0.000 2.331 88 Y HA 0.455 4.994 4.550 -0.018 0.000 0.334 88 Y C 0.770 176.563 175.900 -0.179 0.000 0.960 88 Y CA -1.074 56.919 58.100 -0.179 0.000 1.130 88 Y CB 1.249 39.633 38.460 -0.127 0.000 1.164 88 Y HN 0.365 nan 8.280 nan 0.000 0.458 89 R N 2.496 122.809 120.500 -0.312 0.000 2.357 89 R HA 0.384 4.714 4.340 -0.016 0.000 0.296 89 R C -0.917 175.313 176.300 -0.117 0.000 1.052 89 R CA -1.090 54.824 56.100 -0.310 0.000 0.988 89 R CB 1.135 31.013 30.300 -0.704 0.000 1.025 89 R HN 0.538 nan 8.270 nan 0.000 0.469 90 L N 4.031 125.232 121.223 -0.037 0.000 2.360 90 L HA 0.129 4.459 4.340 -0.016 0.000 0.276 90 L C 0.526 177.333 176.870 -0.105 0.000 1.121 90 L CA 0.768 55.443 54.840 -0.274 0.000 0.845 90 L CB 0.655 42.406 42.059 -0.514 0.000 1.143 90 L HN 0.787 nan 8.230 nan 0.000 0.452 91 I N 2.894 123.456 120.570 -0.013 0.000 3.883 91 I HA 0.186 4.347 4.170 -0.016 0.000 0.305 91 I C -0.062 176.128 176.117 0.120 0.000 1.247 91 I CA 0.119 61.501 61.300 0.136 0.000 1.350 91 I CB 0.159 38.273 38.000 0.190 0.000 1.194 91 I HN 0.878 nan 8.210 nan 0.000 0.441 92 Q N 0.486 120.319 119.800 0.056 0.000 2.829 92 Q HA 0.296 4.626 4.340 -0.016 0.000 0.296 92 Q C -1.673 174.399 176.000 0.121 0.000 0.893 92 Q CA -0.890 54.984 55.803 0.118 0.000 0.772 92 Q CB 1.507 30.242 28.738 -0.006 0.000 1.489 92 Q HN 0.115 nan 8.270 nan 0.000 0.420 93 F N 0.102 120.106 119.950 0.089 0.000 2.576 93 F HA 0.859 5.379 4.527 -0.011 0.000 0.313 93 F C -1.409 174.316 175.800 -0.124 0.000 1.078 93 F CA -0.547 57.433 58.000 -0.034 0.000 0.921 93 F CB 1.637 40.610 39.000 -0.045 0.000 1.232 93 F HN 0.966 nan 8.300 nan 0.000 0.459 94 N N 0.494 119.228 118.700 0.056 0.000 2.825 94 N HA 0.748 5.478 4.740 -0.016 0.000 0.253 94 N C -2.181 173.100 175.510 -0.382 0.000 1.426 94 N CA -0.836 52.107 53.050 -0.178 0.000 0.851 94 N CB 2.157 40.596 38.487 -0.081 0.000 1.470 94 N HN 0.501 nan 8.380 nan 0.000 0.517 95 F N -1.369 118.375 119.950 -0.343 0.000 2.611 95 F HA 0.547 5.060 4.527 -0.024 0.000 0.324 95 F C -0.089 175.592 175.800 -0.197 0.000 1.061 95 F CA -0.508 57.414 58.000 -0.130 0.000 0.954 95 F CB 1.978 40.950 39.000 -0.047 0.000 1.301 95 F HN 0.297 nan 8.300 nan 0.000 0.482 96 H N 0.169 119.522 119.070 0.472 0.000 2.759 96 H HA 0.323 4.873 4.556 -0.011 0.000 0.354 96 H C -1.579 174.056 175.328 0.511 0.000 1.074 96 H CA -0.941 55.272 56.048 0.275 0.000 1.226 96 H CB 2.095 31.998 29.762 0.235 0.000 1.648 96 H HN 0.814 nan 8.280 nan 0.000 0.529 97 W N 1.723 123.253 121.300 0.384 0.000 3.047 97 W HA 0.713 5.351 4.660 -0.035 0.000 0.341 97 W C -0.724 176.013 176.519 0.363 0.000 1.225 97 W CA -1.319 56.232 57.345 0.344 0.000 1.150 97 W CB 0.559 30.248 29.460 0.382 0.000 1.470 97 W HN 0.682 nan 8.180 nan 0.000 0.578 98 G N -0.275 108.823 108.800 0.497 0.000 2.705 98 G HA2 0.430 4.380 3.960 -0.016 0.000 0.299 98 G HA3 0.430 4.380 3.960 -0.016 0.000 0.299 98 G C 0.142 175.280 174.900 0.397 0.000 1.315 98 G CA -0.442 44.907 45.100 0.416 0.000 1.045 98 G HN 0.896 nan 8.290 nan 0.000 0.517 99 S N -1.513 114.371 115.700 0.308 0.000 2.524 99 S HA 0.324 4.784 4.470 -0.016 0.000 0.216 99 S C 0.558 175.268 174.600 0.182 0.000 0.987 99 S CA 0.002 58.346 58.200 0.241 0.000 0.909 99 S CB -0.274 63.045 63.200 0.198 0.000 0.781 99 S HN 0.297 nan 8.310 nan 0.000 0.521 100 L N 0.665 121.990 121.223 0.171 0.000 2.376 100 L HA 0.498 4.829 4.340 -0.016 0.000 0.258 100 L C -0.161 176.767 176.870 0.097 0.000 1.013 100 L CA -0.893 54.015 54.840 0.112 0.000 0.822 100 L CB 1.556 43.671 42.059 0.093 0.000 1.388 100 L HN -0.206 nan 8.230 nan 0.000 0.413 101 D N 1.128 121.564 120.400 0.060 0.000 2.309 101 D HA -0.075 4.555 4.640 -0.016 0.000 0.212 101 D C 1.679 177.988 176.300 0.016 0.000 0.968 101 D CA 1.207 55.232 54.000 0.042 0.000 0.882 101 D CB 0.089 40.902 40.800 0.020 0.000 0.918 101 D HN 0.796 nan 8.370 nan 0.000 0.503 102 G N -0.130 108.671 108.800 0.002 0.000 3.088 102 G HA2 0.021 3.971 3.960 -0.016 0.000 0.212 102 G HA3 0.021 3.971 3.960 -0.016 0.000 0.212 102 G C 0.389 175.239 174.900 -0.082 0.000 1.173 102 G CA -0.089 44.985 45.100 -0.044 0.000 0.779 102 G HN 0.345 nan 8.290 nan 0.000 0.540 103 Q N -3.321 116.438 119.800 -0.069 0.000 2.575 103 Q HA 0.592 4.922 4.340 -0.016 0.000 0.290 103 Q C 0.069 175.947 176.000 -0.203 0.000 0.963 103 Q CA -0.487 55.185 55.803 -0.219 0.000 0.783 103 Q CB 1.391 30.044 28.738 -0.143 0.000 1.467 103 Q HN 0.396 nan 8.270 nan 0.000 0.402 104 G N 0.577 109.021 108.800 -0.594 0.000 3.505 104 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.210 104 G HA3 -0.157 3.793 3.960 -0.016 0.000 0.210 104 G C 0.047 174.816 174.900 -0.219 0.000 1.047 104 G CA 0.092 45.017 45.100 -0.291 0.000 0.884 104 G HN 1.152 nan 8.290 nan 0.000 0.434 105 S N 0.613 116.228 115.700 -0.142 0.000 2.593 105 S HA 0.577 5.037 4.470 -0.016 0.000 0.269 105 S C 0.865 175.468 174.600 0.006 0.000 1.334 105 S CA 0.609 58.879 58.200 0.117 0.000 1.015 105 S CB 2.017 65.439 63.200 0.371 0.000 0.912 105 S HN 0.384 nan 8.310 nan 0.000 0.541 106 E N 0.826 121.134 120.200 0.179 0.000 2.045 106 E HA 0.020 4.360 4.350 -0.016 0.000 0.190 106 E C -0.046 176.566 176.600 0.019 0.000 0.968 106 E CA 0.579 57.044 56.400 0.108 0.000 0.813 106 E CB -0.220 29.500 29.700 0.034 0.000 0.780 106 E HN 0.770 nan 8.360 nan 0.000 0.455 107 H N 0.602 119.767 119.070 0.160 0.000 2.607 107 H HA 0.142 4.688 4.556 -0.017 0.000 0.367 107 H C 0.055 175.515 175.328 0.219 0.000 1.181 107 H CA 0.485 56.630 56.048 0.163 0.000 1.402 107 H CB 0.947 30.848 29.762 0.231 0.000 1.474 107 H HN 0.035 nan 8.280 nan 0.000 0.596 108 T N -1.156 113.502 114.554 0.173 0.000 2.906 108 T HA 0.615 4.955 4.350 -0.016 0.000 0.295 108 T C -0.947 173.712 174.700 -0.068 0.000 1.075 108 T CA -1.016 61.084 62.100 -0.001 0.000 1.005 108 T CB 1.229 70.053 68.868 -0.073 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.263 122.086 119.914 -0.151 0.000 2.376 109 V HA 0.367 4.477 4.120 -0.016 0.000 0.287 109 V C -0.481 175.524 176.094 -0.148 0.000 1.015 109 V CA -0.649 61.539 62.300 -0.187 0.000 0.834 109 V CB 0.861 32.611 31.823 -0.122 0.000 1.001 109 V HN 1.116 nan 8.190 nan 0.000 0.428 110 D N 4.747 125.060 120.400 -0.146 0.000 2.708 110 D HA -0.183 4.447 4.640 -0.016 0.000 0.236 110 D C 1.087 177.335 176.300 -0.088 0.000 1.146 110 D CA 1.003 54.949 54.000 -0.090 0.000 0.662 110 D CB -0.442 40.328 40.800 -0.051 0.000 1.059 110 D HN 0.833 nan 8.370 nan 0.000 0.428 111 K N -2.715 117.623 120.400 -0.102 0.000 3.584 111 K HA -0.261 4.050 4.320 -0.016 0.000 0.300 111 K C 0.584 177.104 176.600 -0.133 0.000 1.285 111 K CA 1.363 57.591 56.287 -0.099 0.000 1.008 111 K CB -1.342 31.114 32.500 -0.073 0.000 1.271 111 K HN 0.579 nan 8.250 nan 0.000 0.447 112 K N 2.559 122.855 120.400 -0.173 0.000 2.379 112 K HA 0.115 4.425 4.320 -0.016 0.000 0.284 112 K C -0.361 176.046 176.600 -0.322 0.000 1.044 112 K CA 0.148 56.277 56.287 -0.264 0.000 0.974 112 K CB 0.510 32.807 32.500 -0.337 0.000 0.962 112 K HN -0.008 nan 8.250 nan 0.000 0.474 113 K N 3.368 123.577 120.400 -0.318 0.000 2.130 113 K HA 0.195 4.505 4.320 -0.016 0.000 0.268 113 K C -0.856 175.533 176.600 -0.351 0.000 0.983 113 K CA -0.607 55.509 56.287 -0.285 0.000 0.893 113 K CB 0.900 33.226 32.500 -0.289 0.000 1.066 113 K HN 0.399 nan 8.250 nan 0.000 0.450 114 Y N -0.290 119.903 120.300 -0.179 0.000 2.519 114 Y HA 0.215 4.755 4.550 -0.017 0.000 0.324 114 Y C 1.302 177.191 175.900 -0.019 0.000 1.214 114 Y CA -0.238 57.814 58.100 -0.080 0.000 1.260 114 Y CB 1.300 39.752 38.460 -0.013 0.000 1.311 114 Y HN 0.741 nan 8.280 nan 0.000 0.505 115 A N 0.906 123.857 122.820 0.218 0.000 2.015 115 A HA 0.356 4.666 4.320 -0.016 0.000 0.219 115 A C 0.739 178.473 177.584 0.250 0.000 1.163 115 A CA 1.650 53.787 52.037 0.167 0.000 0.646 115 A CB -0.524 18.556 19.000 0.133 0.000 0.806 115 A HN 0.749 nan 8.150 nan 0.000 0.448 116 A N -1.723 121.295 122.820 0.330 0.000 2.586 116 A HA 0.656 4.966 4.320 -0.016 0.000 0.290 116 A C -1.057 176.792 177.584 0.442 0.000 1.086 116 A CA -0.206 52.092 52.037 0.435 0.000 0.665 116 A CB 0.699 20.009 19.000 0.516 0.000 1.279 116 A HN 0.222 nan 8.150 nan 0.000 0.423 117 E N 0.096 120.568 120.200 0.453 0.000 2.278 117 E HA 0.511 4.851 4.350 -0.016 0.000 0.272 117 E C -1.963 174.723 176.600 0.143 0.000 0.890 117 E CA -0.625 55.948 56.400 0.288 0.000 0.770 117 E CB 1.672 31.522 29.700 0.250 0.000 1.212 117 E HN 0.788 nan 8.360 nan 0.000 0.415 118 L N 4.630 125.868 121.223 0.024 0.000 2.289 118 L HA 0.458 4.788 4.340 -0.016 0.000 0.285 118 L C -1.525 175.274 176.870 -0.118 0.000 1.049 118 L CA -0.076 54.596 54.840 -0.280 0.000 0.804 118 L CB 0.992 42.873 42.059 -0.296 0.000 1.195 118 L HN 0.642 nan 8.230 nan 0.000 0.428 119 H N 5.196 124.256 119.070 -0.016 0.000 2.547 119 H HA 0.525 5.069 4.556 -0.018 0.000 0.342 119 H C -1.065 174.292 175.328 0.049 0.000 1.048 119 H CA -0.800 55.316 56.048 0.113 0.000 1.204 119 H CB 1.615 31.538 29.762 0.269 0.000 1.493 119 H HN 0.512 nan 8.280 nan 0.000 0.511 120 L N 4.476 125.803 121.223 0.172 0.000 2.277 120 L HA 0.280 4.610 4.340 -0.016 0.000 0.284 120 L C -0.599 176.255 176.870 -0.026 0.000 1.028 120 L CA -0.716 54.163 54.840 0.064 0.000 0.835 120 L CB 1.168 43.297 42.059 0.116 0.000 1.215 120 L HN 0.383 nan 8.230 nan 0.000 0.425 121 V N 2.596 122.454 119.914 -0.094 0.000 2.432 121 V HA 0.332 4.442 4.120 -0.016 0.000 0.275 121 V C -0.435 175.570 176.094 -0.148 0.000 1.043 121 V CA -0.578 61.704 62.300 -0.030 0.000 0.925 121 V CB 0.723 32.599 31.823 0.088 0.000 0.985 121 V HN 0.613 nan 8.190 nan 0.000 0.466 122 H N 3.384 122.546 119.070 0.153 0.000 2.690 122 H HA 0.627 5.174 4.556 -0.014 0.000 0.368 122 H C -0.763 174.808 175.328 0.405 0.000 1.150 122 H CA -0.676 55.495 56.048 0.204 0.000 1.174 122 H CB 1.587 31.423 29.762 0.123 0.000 1.684 122 H HN 0.800 nan 8.280 nan 0.000 0.538 123 W N 1.427 122.966 121.300 0.399 0.000 2.666 123 W HA 0.422 5.072 4.660 -0.017 0.000 0.334 123 W C -0.681 175.860 176.519 0.036 0.000 1.051 123 W CA -0.938 56.576 57.345 0.282 0.000 1.224 123 W CB 0.906 30.545 29.460 0.299 0.000 1.405 123 W HN 0.466 nan 8.180 nan 0.000 0.513 124 N N 3.420 122.088 118.700 -0.054 0.000 2.429 124 N HA -0.024 4.706 4.740 -0.016 0.000 0.271 124 N C 0.671 176.093 175.510 -0.146 0.000 1.272 124 N CA 0.633 53.299 53.050 -0.639 0.000 0.921 124 N CB 0.793 38.971 38.487 -0.515 0.000 1.128 124 N HN 0.537 nan 8.380 nan 0.000 0.481 128 Y N 2.012 122.357 120.300 0.076 0.000 2.466 128 Y HA 0.319 4.859 4.550 -0.016 0.000 0.272 128 Y C 1.870 177.826 175.900 0.093 0.000 1.169 128 Y CA 0.758 58.899 58.100 0.068 0.000 1.285 128 Y CB 0.743 39.224 38.460 0.036 0.000 1.078 128 Y HN 0.500 nan 8.280 nan 0.000 0.523 129 G N 0.716 109.690 108.800 0.290 0.000 3.078 129 G HA2 -0.377 3.573 3.960 -0.016 0.000 0.227 129 G HA3 -0.377 3.573 3.960 -0.016 0.000 0.227 129 G C -0.009 174.984 174.900 0.156 0.000 1.306 129 G CA 0.802 46.046 45.100 0.239 0.000 0.841 129 G HN 0.526 nan 8.290 nan 0.000 0.530 130 D N -1.949 118.365 120.400 -0.144 0.000 2.583 130 D HA 0.591 5.221 4.640 -0.016 0.000 0.248 130 D C 0.604 176.402 176.300 -0.835 0.000 1.209 130 D CA -0.359 53.259 54.000 -0.636 0.000 0.848 130 D CB 0.195 40.826 40.800 -0.282 0.000 1.431 130 D HN 0.235 nan 8.370 nan 0.000 0.436 131 F N 1.143 120.325 119.950 -1.280 0.000 2.126 131 F HA 0.031 4.549 4.527 -0.014 0.000 0.299 131 F C 2.176 177.742 175.800 -0.390 0.000 1.096 131 F CA 2.482 59.941 58.000 -0.901 0.000 1.255 131 F CB -0.458 38.091 39.000 -0.751 0.000 0.997 131 F HN 0.541 nan 8.300 nan 0.000 0.479 132 G N 0.358 109.012 108.800 -0.244 0.000 2.442 132 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.219 132 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.219 132 G C 1.756 176.503 174.900 -0.254 0.000 1.141 132 G CA 0.825 45.800 45.100 -0.208 0.000 0.763 132 G HN 0.221 nan 8.290 nan 0.000 0.554 133 K N 0.829 121.092 120.400 -0.228 0.000 2.116 133 K HA 0.180 4.490 4.320 -0.016 0.000 0.203 133 K C 2.880 179.300 176.600 -0.300 0.000 1.052 133 K CA 0.991 57.162 56.287 -0.194 0.000 0.952 133 K CB -0.753 31.699 32.500 -0.081 0.000 0.729 133 K HN 0.248 nan 8.250 nan 0.000 0.446 134 A N 1.820 124.471 122.820 -0.281 0.000 1.908 134 A HA -0.143 4.167 4.320 -0.016 0.000 0.218 134 A C 2.325 179.686 177.584 -0.370 0.000 1.181 134 A CA 2.055 53.931 52.037 -0.269 0.000 0.627 134 A CB -0.927 18.074 19.000 0.001 0.000 0.818 134 A HN 0.166 nan 8.150 nan 0.000 0.445 135 V N -2.539 117.088 119.914 -0.479 0.000 3.026 135 V HA -0.201 3.909 4.120 -0.016 0.000 0.265 135 V C 1.575 177.505 176.094 -0.274 0.000 1.121 135 V CA 2.084 64.140 62.300 -0.406 0.000 1.142 135 V CB -1.072 30.463 31.823 -0.480 0.000 0.730 135 V HN 0.645 nan 8.190 nan 0.000 0.503 136 Q N -0.037 119.592 119.800 -0.285 0.000 2.360 136 Q HA 0.216 4.546 4.340 -0.016 0.000 0.202 136 Q C 0.080 175.930 176.000 -0.250 0.000 0.915 136 Q CA 0.053 55.721 55.803 -0.224 0.000 0.943 136 Q CB 0.301 28.921 28.738 -0.196 0.000 1.064 136 Q HN 0.651 nan 8.270 nan 0.000 0.511 137 Q N -0.406 119.194 119.800 -0.333 0.000 2.306 137 Q HA 0.226 4.556 4.340 -0.016 0.000 0.265 137 Q C -2.045 173.861 176.000 -0.156 0.000 1.022 137 Q CA -2.285 53.318 55.803 -0.334 0.000 0.853 137 Q CB 1.216 29.496 28.738 -0.764 0.000 1.327 137 Q HN -0.134 nan 8.270 nan 0.000 0.449 138 P HA -0.156 nan 4.420 nan 0.000 0.218 138 P C 0.140 177.459 177.300 0.032 0.000 1.148 138 P CA 1.490 64.586 63.100 -0.007 0.000 0.822 138 P CB 0.309 32.020 31.700 0.018 0.000 0.784 139 D N -2.312 118.138 120.400 0.083 0.000 2.772 139 D HA 0.154 4.784 4.640 -0.016 0.000 0.272 139 D C 1.450 177.916 176.300 0.276 0.000 1.314 139 D CA -0.397 53.708 54.000 0.175 0.000 0.835 139 D CB -0.888 40.037 40.800 0.209 0.000 1.080 139 D HN 0.021 nan 8.370 nan 0.000 0.482 140 G N 0.182 109.062 108.800 0.133 0.000 2.430 140 G HA2 0.127 4.077 3.960 -0.016 0.000 0.216 140 G HA3 0.127 4.077 3.960 -0.016 0.000 0.216 140 G C 0.639 175.693 174.900 0.257 0.000 1.146 140 G CA 0.286 45.466 45.100 0.134 0.000 0.793 140 G HN 0.295 nan 8.290 nan 0.000 0.537 141 L N -0.301 121.048 121.223 0.210 0.000 2.323 141 L HA 0.751 5.081 4.340 -0.016 0.000 0.265 141 L C -0.697 176.225 176.870 0.087 0.000 1.012 141 L CA -1.152 53.829 54.840 0.235 0.000 0.820 141 L CB 2.455 44.550 42.059 0.060 0.000 1.334 141 L HN 0.030 nan 8.230 nan 0.000 0.427 142 A N 1.920 124.741 122.820 0.002 0.000 2.385 142 A HA 0.725 5.035 4.320 -0.016 0.000 0.290 142 A C -1.112 176.348 177.584 -0.208 0.000 1.094 142 A CA -0.420 51.414 52.037 -0.338 0.000 0.729 142 A CB 1.468 19.995 19.000 -0.790 0.000 1.194 142 A HN 0.335 nan 8.150 nan 0.000 0.442 143 V N 3.187 122.832 119.914 -0.448 0.000 2.417 143 V HA 0.409 4.520 4.120 -0.016 0.000 0.291 143 V C -0.503 175.440 176.094 -0.252 0.000 1.024 143 V CA -0.569 61.486 62.300 -0.409 0.000 0.861 143 V CB 1.476 32.707 31.823 -0.985 0.000 0.985 143 V HN 0.797 nan 8.190 nan 0.000 0.436 144 L N 4.638 125.862 121.223 0.003 0.000 2.260 144 L HA 0.749 5.079 4.340 -0.016 0.000 0.289 144 L C 0.647 177.612 176.870 0.160 0.000 1.057 144 L CA 0.475 55.347 54.840 0.053 0.000 0.811 144 L CB 0.900 43.018 42.059 0.099 0.000 1.184 144 L HN 0.756 nan 8.230 nan 0.000 0.429 145 G N 6.274 115.184 108.800 0.184 0.000 2.343 145 G HA2 0.631 4.581 3.960 -0.016 0.000 0.319 145 G HA3 0.631 4.581 3.960 -0.016 0.000 0.319 145 G C -0.872 173.971 174.900 -0.096 0.000 1.126 145 G CA -0.376 44.842 45.100 0.196 0.000 0.889 145 G HN 0.552 nan 8.290 nan 0.000 0.457 146 I N 1.750 122.248 120.570 -0.120 0.000 2.466 146 I HA 0.323 4.484 4.170 -0.016 0.000 0.289 146 I C -0.805 175.206 176.117 -0.176 0.000 1.026 146 I CA -0.681 60.515 61.300 -0.172 0.000 1.078 146 I CB 2.048 40.030 38.000 -0.031 0.000 1.249 146 I HN 0.248 nan 8.210 nan 0.000 0.429 147 F N 5.956 125.877 119.950 -0.049 0.000 2.389 147 F HA 0.428 4.945 4.527 -0.017 0.000 0.337 147 F C -0.082 175.667 175.800 -0.086 0.000 1.112 147 F CA -0.462 57.428 58.000 -0.184 0.000 1.192 147 F CB 0.640 39.161 39.000 -0.798 0.000 1.185 147 F HN 0.142 nan 8.300 nan 0.000 0.552 148 L N 3.109 124.489 121.223 0.261 0.000 2.333 148 L HA 0.450 4.780 4.340 -0.016 0.000 0.280 148 L C -0.369 176.667 176.870 0.276 0.000 1.004 148 L CA -0.728 54.254 54.840 0.237 0.000 0.820 148 L CB 1.757 43.971 42.059 0.259 0.000 1.247 148 L HN 0.603 nan 8.230 nan 0.000 0.416 149 K N 1.969 122.508 120.400 0.233 0.000 2.267 149 K HA 0.803 5.113 4.320 -0.016 0.000 0.246 149 K C -1.171 175.498 176.600 0.114 0.000 0.954 149 K CA -0.903 55.523 56.287 0.231 0.000 0.824 149 K CB 2.046 34.712 32.500 0.276 0.000 1.167 149 K HN 0.169 nan 8.250 nan 0.000 0.431 150 V N 1.989 121.947 119.914 0.073 0.000 2.488 150 V HA 0.467 4.577 4.120 -0.016 0.000 0.277 150 V C 0.583 176.692 176.094 0.025 0.000 1.046 150 V CA 0.762 63.077 62.300 0.026 0.000 0.986 150 V CB 0.331 32.159 31.823 0.007 0.000 0.989 150 V HN 1.105 nan 8.190 nan 0.000 0.475 151 G N 3.674 112.482 108.800 0.015 0.000 3.074 151 G HA2 0.217 4.167 3.960 -0.016 0.000 0.127 151 G HA3 0.217 4.167 3.960 -0.016 0.000 0.127 151 G C -0.268 174.636 174.900 0.006 0.000 1.216 151 G CA -0.064 45.045 45.100 0.015 0.000 1.390 151 G HN 0.561 nan 8.290 nan 0.000 0.676 152 S N 0.729 116.436 115.700 0.012 0.000 2.603 152 S HA 0.621 5.081 4.470 -0.016 0.000 0.268 152 S C 0.616 175.220 174.600 0.006 0.000 1.317 152 S CA 0.205 58.410 58.200 0.008 0.000 1.012 152 S CB 1.355 64.564 63.200 0.014 0.000 0.926 152 S HN 1.206 nan 8.310 nan 0.000 0.539 153 A N 1.492 124.312 122.820 0.001 0.000 2.386 153 A HA 0.457 4.767 4.320 -0.016 0.000 0.248 153 A C 0.136 177.731 177.584 0.019 0.000 1.082 153 A CA -0.247 51.789 52.037 -0.001 0.000 0.789 153 A CB 0.053 19.051 19.000 -0.004 0.000 1.025 153 A HN 0.576 nan 8.150 nan 0.000 0.490 154 K N 2.649 123.066 120.400 0.028 0.000 2.292 154 K HA 0.454 4.764 4.320 -0.016 0.000 0.270 154 K C -2.303 174.340 176.600 0.073 0.000 1.062 154 K CA -2.179 54.142 56.287 0.057 0.000 0.916 154 K CB 1.092 33.641 32.500 0.081 0.000 1.166 154 K HN 0.282 nan 8.250 nan 0.000 0.458 155 P HA -0.150 nan 4.420 nan 0.000 0.215 155 P C 0.925 178.293 177.300 0.113 0.000 1.157 155 P CA 1.392 64.535 63.100 0.071 0.000 0.874 155 P CB 0.211 31.942 31.700 0.051 0.000 0.790 156 G N -0.776 108.098 108.800 0.124 0.000 2.498 156 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.219 156 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.219 156 G C 1.326 176.442 174.900 0.360 0.000 1.119 156 G CA 0.279 45.486 45.100 0.179 0.000 0.766 156 G HN 0.231 nan 8.290 nan 0.000 0.552 157 L N -0.306 121.091 121.223 0.290 0.000 2.446 157 L HA 0.282 4.612 4.340 -0.016 0.000 0.219 157 L C 2.526 179.548 176.870 0.254 0.000 1.116 157 L CA 1.038 56.070 54.840 0.321 0.000 0.844 157 L CB -0.048 42.143 42.059 0.220 0.000 0.970 157 L HN 0.179 nan 8.230 nan 0.000 0.457 158 Q N 0.398 120.315 119.800 0.195 0.000 2.135 158 Q HA -0.276 4.054 4.340 -0.016 0.000 0.204 158 Q C 2.256 178.358 176.000 0.170 0.000 0.981 158 Q CA 2.024 57.909 55.803 0.137 0.000 0.856 158 Q CB -0.222 28.574 28.738 0.097 0.000 0.902 158 Q HN 0.498 nan 8.270 nan 0.000 0.425 159 K N -1.011 119.551 120.400 0.270 0.000 2.103 159 K HA -0.126 4.184 4.320 -0.016 0.000 0.207 159 K C 1.760 178.565 176.600 0.341 0.000 1.048 159 K CA 1.407 57.881 56.287 0.311 0.000 0.930 159 K CB 0.010 32.762 32.500 0.419 0.000 0.716 159 K HN 0.145 nan 8.250 nan 0.000 0.444 160 V N 0.450 120.533 119.914 0.281 0.000 2.307 160 V HA -0.214 3.896 4.120 -0.016 0.000 0.245 160 V C 2.293 178.331 176.094 -0.094 0.000 1.045 160 V CA 1.444 63.760 62.300 0.027 0.000 1.024 160 V CB -0.191 31.676 31.823 0.074 0.000 0.651 160 V HN 0.138 nan 8.190 nan 0.000 0.449 161 V N 0.383 120.302 119.914 0.009 0.000 2.332 161 V HA -0.285 3.825 4.120 -0.016 0.000 0.248 161 V C 2.284 178.334 176.094 -0.073 0.000 1.055 161 V CA 2.271 64.549 62.300 -0.036 0.000 1.038 161 V CB -0.707 31.111 31.823 -0.007 0.000 0.651 161 V HN 0.580 nan 8.190 nan 0.000 0.450 162 D N -0.591 119.800 120.400 -0.015 0.000 2.178 162 D HA -0.114 4.516 4.640 -0.016 0.000 0.201 162 D C 1.946 178.222 176.300 -0.040 0.000 0.980 162 D CA 1.179 55.171 54.000 -0.013 0.000 0.842 162 D CB -0.077 40.743 40.800 0.033 0.000 0.948 162 D HN 0.379 nan 8.370 nan 0.000 0.472 163 V N 0.811 120.690 119.914 -0.059 0.000 3.541 163 V HA -0.017 4.093 4.120 -0.016 0.000 0.267 163 V C 2.102 178.067 176.094 -0.215 0.000 1.213 163 V CA 0.323 62.563 62.300 -0.099 0.000 1.149 163 V CB -0.261 31.529 31.823 -0.054 0.000 0.822 163 V HN 0.143 nan 8.190 nan 0.000 0.462 164 L N -0.421 120.631 121.223 -0.285 0.000 2.127 164 L HA -0.179 4.151 4.340 -0.016 0.000 0.211 164 L C 2.302 179.038 176.870 -0.222 0.000 1.089 164 L CA 1.768 56.396 54.840 -0.354 0.000 0.757 164 L CB -0.720 41.096 42.059 -0.404 0.000 0.899 164 L HN 0.349 nan 8.230 nan 0.000 0.434 165 D N -0.125 120.185 120.400 -0.149 0.000 2.149 165 D HA -0.148 4.482 4.640 -0.016 0.000 0.198 165 D C 2.290 178.535 176.300 -0.091 0.000 0.990 165 D CA 1.802 55.741 54.000 -0.101 0.000 0.839 165 D CB 0.062 40.820 40.800 -0.070 0.000 0.948 165 D HN 0.394 nan 8.370 nan 0.000 0.460 166 S N 0.267 115.909 115.700 -0.098 0.000 2.561 166 S HA -0.050 4.410 4.470 -0.016 0.000 0.225 166 S C 1.578 176.122 174.600 -0.092 0.000 0.977 166 S CA -0.003 58.149 58.200 -0.080 0.000 0.926 166 S CB -0.452 62.710 63.200 -0.064 0.000 0.769 166 S HN 0.452 nan 8.310 nan 0.000 0.533 167 I N -2.636 117.857 120.570 -0.128 0.000 3.326 167 I HA 0.497 4.657 4.170 -0.016 0.000 0.336 167 I C 1.093 177.145 176.117 -0.108 0.000 1.543 167 I CA -0.762 60.464 61.300 -0.123 0.000 1.013 167 I CB 0.409 38.309 38.000 -0.167 0.000 1.468 167 I HN -0.064 nan 8.210 nan 0.000 0.515 168 K N 1.759 122.107 120.400 -0.086 0.000 2.063 168 K HA -0.089 4.221 4.320 -0.016 0.000 0.208 168 K C 0.843 177.423 176.600 -0.034 0.000 1.048 168 K CA 2.008 58.257 56.287 -0.064 0.000 0.928 168 K CB 0.030 32.502 32.500 -0.047 0.000 0.713 168 K HN 0.710 nan 8.250 nan 0.000 0.442 169 T N -1.490 113.049 114.554 -0.026 0.000 2.952 169 T HA 0.216 4.556 4.350 -0.016 0.000 0.286 169 T C -0.461 174.236 174.700 -0.005 0.000 1.024 169 T CA -1.099 60.999 62.100 -0.004 0.000 1.029 169 T CB 1.790 70.658 68.868 -0.000 0.000 1.094 169 T HN 0.028 nan 8.240 nan 0.000 0.515 170 K N 0.177 120.584 120.400 0.013 0.000 2.511 170 K HA 0.255 4.565 4.320 -0.016 0.000 0.280 170 K C 1.372 177.961 176.600 -0.019 0.000 1.008 170 K CA 1.326 57.615 56.287 0.003 0.000 1.050 170 K CB -0.549 31.960 32.500 0.015 0.000 0.889 170 K HN 1.137 nan 8.250 nan 0.000 0.484 171 G N 3.249 112.030 108.800 -0.031 0.000 2.234 171 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.235 171 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.235 171 G C -0.209 174.668 174.900 -0.038 0.000 0.997 171 G CA -0.141 44.937 45.100 -0.036 0.000 0.623 171 G HN 0.558 nan 8.290 nan 0.000 0.514 172 K N 1.471 121.847 120.400 -0.040 0.000 2.270 172 K HA 0.587 4.898 4.320 -0.016 0.000 0.276 172 K C 0.501 177.066 176.600 -0.059 0.000 1.023 172 K CA 0.668 56.927 56.287 -0.047 0.000 0.955 172 K CB 1.450 33.920 32.500 -0.050 0.000 0.975 172 K HN 0.853 nan 8.250 nan 0.000 0.471 173 S N -0.397 115.267 115.700 -0.059 0.000 2.588 173 S HA 0.859 5.319 4.470 -0.016 0.000 0.275 173 S C -1.252 173.311 174.600 -0.061 0.000 1.130 173 S CA -0.968 57.191 58.200 -0.069 0.000 0.855 173 S CB 2.198 65.363 63.200 -0.059 0.000 1.116 173 S HN 0.627 nan 8.310 nan 0.000 0.472 174 A N 0.969 123.750 122.820 -0.065 0.000 2.549 174 A HA 0.694 5.004 4.320 -0.016 0.000 0.297 174 A C -1.323 176.263 177.584 0.003 0.000 1.061 174 A CA -0.849 51.169 52.037 -0.033 0.000 0.690 174 A CB 0.967 19.944 19.000 -0.039 0.000 1.287 174 A HN 0.814 nan 8.150 nan 0.000 0.402 175 D N 0.338 120.753 120.400 0.025 0.000 2.443 175 D HA 0.317 4.947 4.640 -0.016 0.000 0.239 175 D C -1.190 175.194 176.300 0.141 0.000 1.136 175 D CA 1.289 55.316 54.000 0.044 0.000 0.879 175 D CB 0.817 41.628 40.800 0.018 0.000 1.195 175 D HN 0.353 nan 8.370 nan 0.000 0.443 176 F N 1.623 121.518 119.950 -0.092 0.000 2.946 176 F HA 0.065 4.589 4.527 -0.005 0.000 0.375 176 F C -0.206 175.546 175.800 -0.080 0.000 1.320 176 F CA -0.513 57.431 58.000 -0.092 0.000 1.181 176 F CB 0.445 39.353 39.000 -0.153 0.000 2.051 176 F HN 0.100 nan 8.300 nan 0.000 0.622 177 T N -1.179 113.274 114.554 -0.169 0.000 2.902 177 T HA 0.362 4.702 4.350 -0.016 0.000 0.280 177 T C 0.436 175.022 174.700 -0.190 0.000 0.992 177 T CA -0.199 61.812 62.100 -0.147 0.000 1.015 177 T CB 1.277 70.098 68.868 -0.078 0.000 1.044 177 T HN 0.483 nan 8.240 nan 0.000 0.520 178 N N -1.376 117.264 118.700 -0.100 0.000 2.741 178 N HA -0.182 4.548 4.740 -0.016 0.000 0.250 178 N C -0.963 174.509 175.510 -0.064 0.000 1.115 178 N CA 0.542 53.551 53.050 -0.068 0.000 0.724 178 N CB -1.802 36.644 38.487 -0.070 0.000 1.090 178 N HN 0.649 nan 8.380 nan 0.000 0.558 179 F N 1.455 121.293 119.950 -0.187 0.000 2.404 179 F HA 0.368 4.890 4.527 -0.009 0.000 0.345 179 F C 0.228 176.106 175.800 0.129 0.000 1.110 179 F CA -1.013 56.935 58.000 -0.087 0.000 1.130 179 F CB 0.829 39.774 39.000 -0.092 0.000 1.129 179 F HN -0.047 nan 8.300 nan 0.000 0.500 180 D N 8.343 128.293 120.400 -0.750 0.000 2.412 180 D HA 0.266 4.896 4.640 -0.016 0.000 0.224 180 D C -1.736 174.255 176.300 -0.515 0.000 1.093 180 D CA -2.423 51.336 54.000 -0.402 0.000 0.850 180 D CB 1.663 42.309 40.800 -0.257 0.000 1.046 180 D HN 0.308 nan 8.370 nan 0.000 0.507 181 P HA -0.078 nan 4.420 nan 0.000 0.230 181 P C 1.046 178.400 177.300 0.089 0.000 1.158 181 P CA 0.369 63.540 63.100 0.119 0.000 0.769 181 P CB 0.479 32.211 31.700 0.054 0.000 0.807 182 R N -0.108 120.445 120.500 0.088 0.000 2.193 182 R HA -0.020 4.310 4.340 -0.016 0.000 0.229 182 R C 2.439 178.764 176.300 0.042 0.000 1.110 182 R CA 1.267 57.431 56.100 0.108 0.000 0.988 182 R CB -0.964 29.382 30.300 0.077 0.000 0.871 182 R HN 0.240 nan 8.270 nan 0.000 0.458 183 G N 0.144 108.937 108.800 -0.012 0.000 2.776 183 G HA2 -0.087 3.863 3.960 -0.016 0.000 0.209 183 G HA3 -0.087 3.863 3.960 -0.016 0.000 0.209 183 G C 1.095 176.040 174.900 0.076 0.000 1.145 183 G CA 0.140 45.247 45.100 0.011 0.000 0.791 183 G HN 0.183 nan 8.290 nan 0.000 0.530 184 L N -0.270 121.006 121.223 0.088 0.000 2.664 184 L HA 0.392 4.722 4.340 -0.016 0.000 0.233 184 L C 0.570 177.481 176.870 0.069 0.000 1.113 184 L CA -0.217 54.682 54.840 0.099 0.000 0.896 184 L CB 0.178 42.273 42.059 0.061 0.000 1.163 184 L HN 0.040 nan 8.230 nan 0.000 0.497 185 L N 1.857 123.115 121.223 0.059 0.000 2.395 185 L HA 0.314 4.645 4.340 -0.016 0.000 0.269 185 L C -1.757 175.129 176.870 0.026 0.000 1.133 185 L CA -1.711 53.153 54.840 0.039 0.000 0.812 185 L CB 0.486 42.562 42.059 0.028 0.000 1.125 185 L HN -0.137 nan 8.230 nan 0.000 0.452 186 P HA 0.130 nan 4.420 nan 0.000 0.289 186 P C 0.019 177.315 177.300 -0.008 0.000 1.299 186 P CA -0.425 62.680 63.100 0.008 0.000 0.766 186 P CB 1.032 32.732 31.700 0.000 0.000 1.226 187 E N -0.694 119.497 120.200 -0.014 0.000 2.047 187 E HA -0.056 4.284 4.350 -0.016 0.000 0.191 187 E C 0.888 177.466 176.600 -0.037 0.000 0.987 187 E CA 1.002 57.388 56.400 -0.023 0.000 0.799 187 E CB -0.140 29.546 29.700 -0.023 0.000 0.752 187 E HN 0.325 nan 8.360 nan 0.000 0.449 188 S N -0.319 115.349 115.700 -0.053 0.000 2.585 188 S HA 0.270 4.730 4.470 -0.016 0.000 0.277 188 S C 0.349 174.908 174.600 -0.067 0.000 1.241 188 S CA -0.576 57.580 58.200 -0.074 0.000 1.041 188 S CB 0.714 63.842 63.200 -0.120 0.000 0.987 188 S HN 0.151 nan 8.310 nan 0.000 0.512 189 L N 2.550 123.743 121.223 -0.050 0.000 2.910 189 L HA 0.325 4.655 4.340 -0.016 0.000 0.252 189 L C -0.221 176.689 176.870 0.067 0.000 1.195 189 L CA -0.298 54.541 54.840 -0.002 0.000 1.003 189 L CB 0.023 42.083 42.059 0.001 0.000 1.328 189 L HN 0.531 nan 8.230 nan 0.000 0.540 190 D N 1.232 121.582 120.400 -0.083 0.000 2.443 190 D HA 0.226 4.856 4.640 -0.016 0.000 0.239 190 D C -0.424 175.792 176.300 -0.140 0.000 1.136 190 D CA 0.762 54.646 54.000 -0.193 0.000 0.879 190 D CB 0.766 41.230 40.800 -0.560 0.000 1.195 190 D HN 0.121 nan 8.370 nan 0.000 0.443 191 Y N -1.594 118.653 120.300 -0.088 0.000 2.705 191 Y HA 0.624 5.165 4.550 -0.016 0.000 0.332 191 Y C -1.445 174.444 175.900 -0.018 0.000 1.221 191 Y CA -1.446 56.598 58.100 -0.092 0.000 1.059 191 Y CB 1.084 39.543 38.460 -0.001 0.000 1.298 191 Y HN 0.232 nan 8.280 nan 0.000 0.459 192 W N 0.581 122.157 121.300 0.460 0.000 2.706 192 W HA 0.644 5.294 4.660 -0.018 0.000 0.346 192 W C -0.826 175.958 176.519 0.441 0.000 1.071 192 W CA -0.755 56.796 57.345 0.343 0.000 1.206 192 W CB 2.344 31.973 29.460 0.282 0.000 1.413 192 W HN 0.708 nan 8.180 nan 0.000 0.542 193 T N 2.354 117.275 114.554 0.611 0.000 2.933 193 T HA 0.654 4.995 4.350 -0.016 0.000 0.305 193 T C -1.770 173.203 174.700 0.454 0.000 1.092 193 T CA -0.226 62.155 62.100 0.467 0.000 1.008 193 T CB 1.353 70.438 68.868 0.362 0.000 1.102 193 T HN 0.323 nan 8.240 nan 0.000 0.469 194 Y N 2.036 122.480 120.300 0.241 0.000 2.604 194 Y HA 0.752 5.292 4.550 -0.017 0.000 0.331 194 Y C -3.275 172.759 175.900 0.224 0.000 1.158 194 Y CA -2.471 55.747 58.100 0.197 0.000 1.056 194 Y CB 0.702 39.264 38.460 0.171 0.000 1.330 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.499 nan 4.420 nan 0.000 0.286 195 P C -0.446 176.900 177.300 0.077 0.000 1.269 195 P CA 0.442 63.562 63.100 0.034 0.000 0.787 195 P CB 1.932 33.692 31.700 0.100 0.000 0.920 196 G N 1.676 110.521 108.800 0.075 0.000 3.003 196 G HA2 0.655 4.605 3.960 -0.016 0.000 0.243 196 G HA3 0.655 4.605 3.960 -0.016 0.000 0.243 196 G C -0.939 174.120 174.900 0.266 0.000 1.176 196 G CA -0.337 44.923 45.100 0.267 0.000 0.812 196 G HN 0.661 nan 8.290 nan 0.000 0.584 197 S N -1.587 114.350 115.700 0.395 0.000 2.720 197 S HA 0.725 5.185 4.470 -0.016 0.000 0.287 197 S C -0.656 174.155 174.600 0.351 0.000 1.168 197 S CA -0.774 57.581 58.200 0.259 0.000 0.832 197 S CB 0.950 64.245 63.200 0.158 0.000 1.166 197 S HN 0.609 nan 8.310 nan 0.000 0.493 198 L N 1.393 122.717 121.223 0.167 0.000 2.452 198 L HA 0.316 4.647 4.340 -0.016 0.000 0.267 198 L C 1.613 178.583 176.870 0.166 0.000 1.188 198 L CA -0.057 54.879 54.840 0.159 0.000 0.821 198 L CB 0.783 42.855 42.059 0.023 0.000 1.102 198 L HN 1.082 nan 8.230 nan 0.000 0.470 199 T N -3.656 111.027 114.554 0.214 0.000 3.086 199 T HA 0.087 4.427 4.350 -0.016 0.000 0.250 199 T C 0.471 175.249 174.700 0.130 0.000 1.074 199 T CA 0.078 62.289 62.100 0.184 0.000 0.988 199 T CB -0.357 68.623 68.868 0.185 0.000 0.988 199 T HN 0.735 nan 8.240 nan 0.000 0.530 200 T N -1.353 113.121 114.554 -0.134 0.000 2.906 200 T HA 0.631 4.971 4.350 -0.016 0.000 0.295 200 T C -3.414 170.672 174.700 -1.024 0.000 1.075 200 T CA -2.399 59.274 62.100 -0.712 0.000 1.005 200 T CB 1.843 70.395 68.868 -0.526 0.000 1.136 200 T HN -0.257 nan 8.240 nan 0.000 0.498 201 P HA 0.126 nan 4.420 nan 0.000 0.267 201 P C -1.566 175.115 177.300 -1.033 0.000 1.201 201 P CA -1.031 60.986 63.100 -1.804 0.000 0.775 201 P CB 0.123 30.113 31.700 -2.850 0.000 0.854 202 P HA 0.010 nan 4.420 nan 0.000 0.247 202 P C 0.154 177.183 177.300 -0.452 0.000 1.225 202 P CA 0.425 63.117 63.100 -0.680 0.000 0.768 202 P CB -0.146 31.424 31.700 -0.218 0.000 1.020 203 L N -2.589 118.378 121.223 -0.425 0.000 3.737 203 L HA -0.203 4.127 4.340 -0.016 0.000 0.418 203 L C 0.399 177.221 176.870 -0.081 0.000 1.216 203 L CA 0.046 54.762 54.840 -0.206 0.000 0.915 203 L CB -2.290 39.668 42.059 -0.167 0.000 1.834 203 L HN 0.087 nan 8.230 nan 0.000 0.943 204 L N 0.676 121.848 121.223 -0.085 0.000 2.490 204 L HA 0.024 4.354 4.340 -0.016 0.000 0.274 204 L C 1.261 178.123 176.870 -0.013 0.000 1.201 204 L CA 0.359 55.169 54.840 -0.050 0.000 0.869 204 L CB 0.209 42.219 42.059 -0.081 0.000 1.123 204 L HN 0.186 nan 8.230 nan 0.000 0.484 205 E N 2.549 122.749 120.200 0.000 0.000 2.122 205 E HA 0.078 4.418 4.350 -0.016 0.000 0.288 205 E C 0.171 176.772 176.600 0.002 0.000 1.260 205 E CA -0.240 56.177 56.400 0.028 0.000 1.344 205 E CB 0.049 29.774 29.700 0.041 0.000 1.337 205 E HN 0.711 nan 8.360 nan 0.000 0.484 206 C N -1.345 117.942 119.300 -0.021 0.000 3.115 206 C HA 0.431 4.881 4.460 -0.016 0.000 0.277 206 C C 0.394 175.352 174.990 -0.052 0.000 1.460 206 C CA -0.689 58.300 59.018 -0.049 0.000 1.789 206 C CB -1.101 26.578 27.740 -0.101 0.000 2.674 206 C HN 0.120 nan 8.230 nan 0.000 0.582 207 V N 1.442 121.318 119.914 -0.064 0.000 2.555 207 V HA 0.503 4.613 4.120 -0.016 0.000 0.302 207 V C 0.039 176.001 176.094 -0.220 0.000 1.038 207 V CA 0.211 62.391 62.300 -0.200 0.000 0.887 207 V CB 1.835 33.411 31.823 -0.413 0.000 0.991 207 V HN 0.410 nan 8.190 nan 0.000 0.434 208 T N 4.198 118.585 114.554 -0.278 0.000 2.753 208 T HA 0.324 4.664 4.350 -0.016 0.000 0.297 208 T C -0.611 173.865 174.700 -0.373 0.000 0.981 208 T CA -0.048 61.908 62.100 -0.241 0.000 0.956 208 T CB 0.098 68.841 68.868 -0.207 0.000 0.936 208 T HN 0.561 nan 8.240 nan 0.000 0.463 209 W N 3.794 124.884 121.300 -0.351 0.000 2.316 209 W HA 0.548 5.195 4.660 -0.021 0.000 0.311 209 W C 0.030 176.442 176.519 -0.179 0.000 1.217 209 W CA -0.733 56.425 57.345 -0.312 0.000 1.199 209 W CB 0.524 29.673 29.460 -0.519 0.000 1.202 209 W HN 0.453 nan 8.180 nan 0.000 0.528 210 I N 4.870 125.489 120.570 0.081 0.000 2.466 210 I HA 0.183 4.343 4.170 -0.016 0.000 0.279 210 I C -0.788 175.407 176.117 0.131 0.000 1.033 210 I CA -0.846 60.466 61.300 0.021 0.000 1.123 210 I CB 0.770 38.609 38.000 -0.268 0.000 1.237 210 I HN -0.078 nan 8.210 nan 0.000 0.460 211 V N 6.915 126.988 119.914 0.265 0.000 2.350 211 V HA 0.351 4.461 4.120 -0.016 0.000 0.276 211 V C 0.407 176.665 176.094 0.273 0.000 1.028 211 V CA -0.585 61.839 62.300 0.206 0.000 0.860 211 V CB 1.463 33.414 31.823 0.213 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.453 212 L N 4.487 125.764 121.223 0.090 0.000 2.416 212 L HA 0.264 4.594 4.340 -0.016 0.000 0.272 212 L C 1.690 178.607 176.870 0.077 0.000 1.161 212 L CA -0.030 54.842 54.840 0.053 0.000 0.845 212 L CB 0.495 42.551 42.059 -0.004 0.000 1.119 212 L HN 0.706 nan 8.230 nan 0.000 0.464 213 K N 2.471 122.761 120.400 -0.184 0.000 2.057 213 K HA -0.103 4.207 4.320 -0.016 0.000 0.206 213 K C 0.694 177.287 176.600 -0.012 0.000 1.050 213 K CA 1.013 57.114 56.287 -0.311 0.000 0.935 213 K CB 0.229 32.195 32.500 -0.890 0.000 0.715 213 K HN 0.636 nan 8.250 nan 0.000 0.439 214 E N 2.429 122.587 120.200 -0.071 0.000 2.152 214 E HA 0.148 4.488 4.350 -0.016 0.000 0.285 214 E C -2.362 174.264 176.600 0.043 0.000 1.043 214 E CA -2.493 53.899 56.400 -0.014 0.000 0.839 214 E CB 1.005 30.668 29.700 -0.061 0.000 1.069 214 E HN 0.148 nan 8.360 nan 0.000 0.399 215 P HA 0.184 nan 4.420 nan 0.000 0.278 215 P C -0.258 177.082 177.300 0.066 0.000 1.258 215 P CA -0.330 62.804 63.100 0.057 0.000 0.811 215 P CB 0.916 32.614 31.700 -0.003 0.000 1.063 216 I N -1.834 118.785 120.570 0.082 0.000 2.707 216 I HA 0.601 4.761 4.170 -0.016 0.000 0.309 216 I C -0.067 176.108 176.117 0.097 0.000 1.001 216 I CA -0.974 60.375 61.300 0.083 0.000 1.129 216 I CB 1.984 40.039 38.000 0.091 0.000 1.308 216 I HN 0.253 nan 8.210 nan 0.000 0.466 217 S N 3.969 119.717 115.700 0.078 0.000 2.509 217 S HA 0.830 5.291 4.470 -0.016 0.000 0.297 217 S C -0.288 174.341 174.600 0.049 0.000 1.118 217 S CA -0.562 57.681 58.200 0.070 0.000 1.074 217 S CB 1.691 64.925 63.200 0.057 0.000 1.038 217 S HN 0.949 nan 8.310 nan 0.000 0.498 218 V N -0.516 119.412 119.914 0.024 0.000 3.040 218 V HA 0.904 5.015 4.120 -0.016 0.000 0.312 218 V C 0.084 176.151 176.094 -0.045 0.000 1.115 218 V CA -0.809 61.477 62.300 -0.024 0.000 0.998 218 V CB 1.261 33.033 31.823 -0.085 0.000 1.042 218 V HN 1.166 nan 8.190 nan 0.000 0.433 219 S N 0.716 116.376 115.700 -0.067 0.000 2.652 219 S HA 0.341 4.801 4.470 -0.016 0.000 0.270 219 S C 1.342 175.884 174.600 -0.096 0.000 1.243 219 S CA 0.364 58.527 58.200 -0.062 0.000 0.999 219 S CB 1.262 64.432 63.200 -0.051 0.000 0.973 219 S HN 1.389 nan 8.310 nan 0.000 0.544 220 S N 0.564 116.222 115.700 -0.070 0.000 2.370 220 S HA -0.162 4.299 4.470 -0.016 0.000 0.226 220 S C 1.562 176.100 174.600 -0.103 0.000 1.033 220 S CA 1.820 59.975 58.200 -0.075 0.000 1.011 220 S CB -0.869 62.305 63.200 -0.044 0.000 0.852 220 S HN 0.790 nan 8.310 nan 0.000 0.457 221 E N 1.112 121.257 120.200 -0.091 0.000 2.110 221 E HA -0.119 4.221 4.350 -0.016 0.000 0.193 221 E C 2.371 178.881 176.600 -0.150 0.000 0.988 221 E CA 1.289 57.631 56.400 -0.096 0.000 0.804 221 E CB -0.245 29.415 29.700 -0.067 0.000 0.745 221 E HN 0.631 nan 8.360 nan 0.000 0.458 222 Q N 0.057 119.744 119.800 -0.188 0.000 2.020 222 Q HA -0.136 4.194 4.340 -0.016 0.000 0.202 222 Q C 2.459 178.131 176.000 -0.547 0.000 0.982 222 Q CA 1.965 57.592 55.803 -0.294 0.000 0.838 222 Q CB -0.287 28.295 28.738 -0.260 0.000 0.899 222 Q HN 0.420 nan 8.270 nan 0.000 0.423 223 V N -1.403 118.178 119.914 -0.555 0.000 2.626 223 V HA -0.190 3.920 4.120 -0.016 0.000 0.252 223 V C 2.057 177.894 176.094 -0.427 0.000 1.067 223 V CA 1.296 63.164 62.300 -0.721 0.000 1.081 223 V CB -0.821 30.756 31.823 -0.409 0.000 0.686 223 V HN 0.262 nan 8.190 nan 0.000 0.468 224 L N -0.465 120.611 121.223 -0.246 0.000 2.079 224 L HA -0.172 4.158 4.340 -0.016 0.000 0.210 224 L C 2.786 179.584 176.870 -0.119 0.000 1.081 224 L CA 1.937 56.700 54.840 -0.128 0.000 0.752 224 L CB -0.485 41.523 42.059 -0.085 0.000 0.896 224 L HN 0.295 nan 8.230 nan 0.000 0.433 225 K N -0.665 119.639 120.400 -0.160 0.000 2.097 225 K HA -0.130 4.180 4.320 -0.016 0.000 0.206 225 K C 1.814 178.379 176.600 -0.059 0.000 1.049 225 K CA 1.254 57.480 56.287 -0.102 0.000 0.933 225 K CB -0.261 32.179 32.500 -0.100 0.000 0.717 225 K HN 0.019 nan 8.250 nan 0.000 0.442 226 F N 1.130 120.807 119.950 -0.456 0.000 2.126 226 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 226 F C 1.731 177.255 175.800 -0.460 0.000 1.096 226 F CA 1.246 58.774 58.000 -0.787 0.000 1.255 226 F CB -0.651 37.457 39.000 -1.487 0.000 0.997 226 F HN -0.000 nan 8.300 nan 0.000 0.479 227 R N 0.206 120.699 120.500 -0.011 0.000 2.328 227 R HA -0.099 4.231 4.340 -0.016 0.000 0.207 227 R C 1.589 177.963 176.300 0.123 0.000 1.056 227 R CA 0.625 56.846 56.100 0.201 0.000 1.016 227 R CB -0.267 30.134 30.300 0.169 0.000 0.872 227 R HN 0.299 nan 8.270 nan 0.000 0.471 228 K N 0.199 120.624 120.400 0.041 0.000 2.393 228 K HA 0.127 4.437 4.320 -0.016 0.000 0.193 228 K C 0.430 177.035 176.600 0.008 0.000 1.026 228 K CA 0.044 56.340 56.287 0.016 0.000 1.064 228 K CB 0.304 32.793 32.500 -0.019 0.000 0.833 228 K HN 0.061 nan 8.250 nan 0.000 0.521 229 L N 1.287 122.525 121.223 0.024 0.000 2.476 229 L HA 0.039 4.369 4.340 -0.016 0.000 0.264 229 L C 0.087 176.952 176.870 -0.008 0.000 1.224 229 L CA 0.078 54.924 54.840 0.010 0.000 0.821 229 L CB 0.309 42.410 42.059 0.070 0.000 1.101 229 L HN 0.160 nan 8.230 nan 0.000 0.488 230 N N -0.520 118.168 118.700 -0.020 0.000 2.269 230 N HA 0.274 5.005 4.740 -0.016 0.000 0.304 230 N C -0.084 175.433 175.510 0.012 0.000 1.072 230 N CA -0.715 52.329 53.050 -0.011 0.000 0.802 230 N CB 1.761 40.268 38.487 0.034 0.000 1.348 230 N HN 0.350 nan 8.380 nan 0.000 0.484 231 F N 0.587 120.583 119.950 0.077 0.000 2.234 231 F HA -0.017 4.478 4.527 -0.053 0.000 0.296 231 F C 1.641 177.459 175.800 0.030 0.000 1.089 231 F CA 0.303 58.341 58.000 0.062 0.000 1.343 231 F CB -0.197 38.846 39.000 0.072 0.000 1.040 231 F HN 0.502 nan 8.300 nan 0.000 0.498 232 N N 0.781 119.619 118.700 0.229 0.000 2.399 232 N HA 0.156 4.886 4.740 -0.016 0.000 0.250 232 N C 0.430 175.980 175.510 0.066 0.000 1.272 232 N CA 0.344 53.465 53.050 0.118 0.000 0.928 232 N CB 0.750 39.295 38.487 0.097 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.661 108.159 108.800 0.034 0.000 2.528 233 G HA2 0.131 4.081 3.960 -0.016 0.000 0.289 233 G HA3 0.131 4.081 3.960 -0.016 0.000 0.289 233 G C -0.410 174.497 174.900 0.011 0.000 1.192 233 G CA -0.590 44.518 45.100 0.013 0.000 0.921 233 G HN 0.764 nan 8.290 nan 0.000 0.512 234 E N -0.763 119.438 120.200 0.002 0.000 2.413 234 E HA 0.325 4.665 4.350 -0.016 0.000 0.263 234 E C 1.389 177.990 176.600 0.001 0.000 1.015 234 E CA 0.894 57.294 56.400 0.000 0.000 0.916 234 E CB 0.146 29.843 29.700 -0.006 0.000 0.947 234 E HN 1.040 nan 8.360 nan 0.000 0.440 235 G N 3.189 111.992 108.800 0.004 0.000 2.184 235 G HA2 -0.301 3.650 3.960 -0.016 0.000 0.264 235 G HA3 -0.301 3.650 3.960 -0.016 0.000 0.264 235 G C 0.013 174.917 174.900 0.007 0.000 0.975 235 G CA 0.615 45.718 45.100 0.004 0.000 0.642 235 G HN 0.593 nan 8.290 nan 0.000 0.536 236 E N 0.489 120.697 120.200 0.012 0.000 2.232 236 E HA 0.490 4.830 4.350 -0.016 0.000 0.265 236 E C -2.465 174.151 176.600 0.026 0.000 1.001 236 E CA -2.169 54.241 56.400 0.017 0.000 0.870 236 E CB 0.991 30.702 29.700 0.019 0.000 1.175 236 E HN 0.075 nan 8.360 nan 0.000 0.407 237 P HA -0.047 nan 4.420 nan 0.000 0.264 237 P C -0.861 176.470 177.300 0.052 0.000 1.193 237 P CA 0.280 63.402 63.100 0.037 0.000 0.763 237 P CB 0.369 32.090 31.700 0.035 0.000 0.810 238 E N 2.815 123.047 120.200 0.052 0.000 2.366 238 E HA 0.012 4.353 4.350 -0.016 0.000 0.266 238 E C -0.622 176.034 176.600 0.093 0.000 1.015 238 E CA 0.048 56.488 56.400 0.065 0.000 0.906 238 E CB 0.266 29.996 29.700 0.050 0.000 0.979 238 E HN 0.366 nan 8.360 nan 0.000 0.443 239 E N 4.702 124.980 120.200 0.131 0.000 2.235 239 E HA 0.225 4.565 4.350 -0.016 0.000 0.252 239 E C -0.690 176.025 176.600 0.192 0.000 0.886 239 E CA -0.467 56.053 56.400 0.200 0.000 0.767 239 E CB 1.307 31.180 29.700 0.288 0.000 1.205 239 E HN 0.492 nan 8.360 nan 0.000 0.421 240 L N 3.028 124.332 121.223 0.134 0.000 2.490 240 L HA 0.130 4.460 4.340 -0.016 0.000 0.274 240 L C 0.574 177.365 176.870 -0.132 0.000 1.201 240 L CA 0.331 55.199 54.840 0.046 0.000 0.869 240 L CB 0.253 42.361 42.059 0.082 0.000 1.123 240 L HN 0.533 nan 8.230 nan 0.000 0.484 241 M N 6.062 125.447 119.600 -0.358 0.000 2.383 241 M HA 0.357 4.827 4.480 -0.016 0.000 0.337 241 M C -0.801 175.324 176.300 -0.291 0.000 1.422 241 M CA -0.355 54.367 55.300 -0.964 0.000 1.333 241 M CB -0.015 32.207 32.600 -0.630 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 1.088 120.850 119.914 -0.252 0.000 3.114 242 V HA 0.564 4.674 4.120 -0.016 0.000 0.308 242 V C -0.461 175.603 176.094 -0.050 0.000 1.168 242 V CA -0.950 61.327 62.300 -0.040 0.000 1.015 242 V CB 1.954 33.888 31.823 0.185 0.000 1.050 242 V HN 0.764 nan 8.190 nan 0.000 0.433 243 D N 2.217 122.612 120.400 -0.008 0.000 2.699 243 D HA -0.152 4.478 4.640 -0.016 0.000 0.239 243 D C 0.254 176.318 176.300 -0.395 0.000 1.136 243 D CA 1.367 55.390 54.000 0.038 0.000 0.668 243 D CB -0.906 39.921 40.800 0.045 0.000 1.060 243 D HN 1.066 nan 8.370 nan 0.000 0.429 244 N N 0.396 118.799 118.700 -0.494 0.000 2.802 244 N HA 0.060 4.790 4.740 -0.016 0.000 0.288 244 N C -0.087 175.099 175.510 -0.539 0.000 1.268 244 N CA -0.526 51.852 53.050 -1.121 0.000 1.035 244 N CB -0.453 37.574 38.487 -0.768 0.000 1.353 244 N HN 0.443 nan 8.380 nan 0.000 0.522 245 W N -0.525 120.625 121.300 -0.249 0.000 2.761 245 W HA 0.539 5.189 4.660 -0.017 0.000 0.340 245 W C -0.491 176.153 176.519 0.207 0.000 1.072 245 W CA -1.086 56.309 57.345 0.083 0.000 1.215 245 W CB 0.754 30.253 29.460 0.066 0.000 1.420 245 W HN -0.126 nan 8.180 nan 0.000 0.519 246 R N 2.982 123.724 120.500 0.404 0.000 2.349 246 R HA 0.452 4.782 4.340 -0.016 0.000 0.299 246 R C -2.307 174.143 176.300 0.249 0.000 1.027 246 R CA -1.418 54.792 56.100 0.183 0.000 0.958 246 R CB 1.251 31.662 30.300 0.186 0.000 1.047 246 R HN 0.101 nan 8.270 nan 0.000 0.468 247 P HA 0.062 nan 4.420 nan 0.000 0.272 247 P C -1.136 176.199 177.300 0.057 0.000 1.230 247 P CA -0.206 63.016 63.100 0.203 0.000 0.788 247 P CB 0.776 32.523 31.700 0.078 0.000 0.949 248 A N 2.230 125.068 122.820 0.030 0.000 2.531 248 A HA 0.132 4.442 4.320 -0.016 0.000 0.236 248 A C 0.206 177.754 177.584 -0.059 0.000 1.062 248 A CA 0.269 52.272 52.037 -0.057 0.000 0.760 248 A CB -0.374 18.586 19.000 -0.066 0.000 0.995 248 A HN 0.408 nan 8.150 nan 0.000 0.501 249 Q N 0.832 120.585 119.800 -0.079 0.000 2.241 249 Q HA 0.477 4.807 4.340 -0.016 0.000 0.262 249 Q C -2.512 173.450 176.000 -0.062 0.000 1.014 249 Q CA -2.082 53.686 55.803 -0.058 0.000 0.885 249 Q CB 0.267 28.983 28.738 -0.037 0.000 1.311 249 Q HN 0.480 nan 8.270 nan 0.000 0.461 250 P HA -0.014 nan 4.420 nan 0.000 0.267 250 P C 0.570 177.845 177.300 -0.042 0.000 1.205 250 P CA -0.147 62.926 63.100 -0.044 0.000 0.765 250 P CB 0.502 32.182 31.700 -0.032 0.000 0.828 251 L N 3.922 125.111 121.223 -0.056 0.000 2.131 251 L HA -0.093 4.237 4.340 -0.016 0.000 0.210 251 L C 0.687 177.550 176.870 -0.011 0.000 1.092 251 L CA 1.431 56.237 54.840 -0.056 0.000 0.759 251 L CB -1.031 40.981 42.059 -0.078 0.000 0.903 251 L HN 0.404 nan 8.230 nan 0.000 0.435 252 K N 1.239 121.633 120.400 -0.010 0.000 3.278 252 K HA -0.262 4.048 4.320 -0.016 0.000 0.270 252 K C -0.276 176.334 176.600 0.016 0.000 0.955 252 K CA 0.608 56.898 56.287 0.005 0.000 0.723 252 K CB -1.668 30.839 32.500 0.012 0.000 1.382 252 K HN 0.615 nan 8.250 nan 0.000 0.461 253 N N -0.705 118.002 118.700 0.012 0.000 2.780 253 N HA -0.165 4.565 4.740 -0.016 0.000 0.247 253 N C -0.685 174.848 175.510 0.038 0.000 1.076 253 N CA 1.250 54.313 53.050 0.021 0.000 0.688 253 N CB -0.706 37.793 38.487 0.020 0.000 0.957 253 N HN 0.497 nan 8.380 nan 0.000 0.551 254 R N -0.066 120.461 120.500 0.044 0.000 2.803 254 R HA 0.429 4.760 4.340 -0.016 0.000 0.276 254 R C -0.287 176.051 176.300 0.064 0.000 0.978 254 R CA -0.670 55.478 56.100 0.079 0.000 0.939 254 R CB 1.664 32.039 30.300 0.125 0.000 1.179 254 R HN 0.013 nan 8.270 nan 0.000 0.472 255 Q N 2.262 122.114 119.800 0.087 0.000 2.316 255 Q HA 0.392 4.722 4.340 -0.016 0.000 0.264 255 Q C -0.783 175.286 176.000 0.115 0.000 0.987 255 Q CA -0.521 55.326 55.803 0.073 0.000 0.852 255 Q CB 1.962 30.738 28.738 0.063 0.000 1.287 255 Q HN 0.549 nan 8.270 nan 0.000 0.448 256 I N 3.429 124.051 120.570 0.087 0.000 2.325 256 I HA 0.226 4.386 4.170 -0.016 0.000 0.291 256 I C 0.220 176.433 176.117 0.160 0.000 1.019 256 I CA -0.183 61.201 61.300 0.140 0.000 1.302 256 I CB 0.761 38.777 38.000 0.026 0.000 1.401 256 I HN 0.198 nan 8.210 nan 0.000 0.485 257 K N 5.149 125.674 120.400 0.208 0.000 2.123 257 K HA 0.798 5.108 4.320 -0.016 0.000 0.259 257 K C -0.587 176.123 176.600 0.183 0.000 0.960 257 K CA -0.666 55.708 56.287 0.145 0.000 0.872 257 K CB 2.071 34.629 32.500 0.096 0.000 1.079 257 K HN 0.649 nan 8.250 nan 0.000 0.440 258 A N 0.597 123.433 122.820 0.028 0.000 2.350 258 A HA 0.316 4.626 4.320 -0.016 0.000 0.324 258 A C 0.540 177.950 177.584 -0.289 0.000 1.118 258 A CA -0.689 51.235 52.037 -0.188 0.000 0.783 258 A CB 1.146 19.871 19.000 -0.459 0.000 1.236 258 A HN 0.764 nan 8.150 nan 0.000 0.457 259 S N 0.494 115.933 115.700 -0.435 0.000 2.558 259 S HA 0.315 4.775 4.470 -0.016 0.000 0.217 259 S C 0.181 174.817 174.600 0.060 0.000 0.975 259 S CA 0.327 58.315 58.200 -0.355 0.000 0.912 259 S CB -0.737 61.910 63.200 -0.922 0.000 0.776 259 S HN 1.150 nan 8.310 nan 0.000 0.526 260 F N 0.685 120.616 119.950 -0.032 0.000 2.640 260 F HA 0.885 5.402 4.527 -0.017 0.000 0.324 260 F C -0.678 175.019 175.800 -0.172 0.000 1.077 260 F CA -1.473 56.479 58.000 -0.081 0.000 0.965 260 F CB 1.215 40.094 39.000 -0.201 0.000 1.351 260 F HN 0.055 nan 8.300 nan 0.000 0.487 261 K N 0.000 120.189 120.400 -0.351 0.000 2.780 261 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 261 K CA 0.000 56.018 56.287 -0.448 0.000 0.838 261 K CB 0.000 31.975 32.500 -0.875 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543