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 1zjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.212 58.200 0.020 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 N N 0.334 119.032 118.700 -0.004 0.000 2.732 2 N HA -0.228 4.563 4.740 0.084 0.000 0.250 2 N C 0.811 176.303 175.510 -0.030 0.000 1.097 2 N CA 1.274 54.313 53.050 -0.018 0.000 0.812 2 N CB -1.045 37.434 38.487 -0.013 0.000 1.148 2 N HN 0.735 nan 8.380 nan 0.000 0.572 3 R N 0.148 120.631 120.500 -0.029 0.000 2.280 3 R HA 0.104 4.495 4.340 0.084 0.000 0.207 3 R C 0.527 176.774 176.300 -0.089 0.000 1.043 3 R CA 0.764 56.840 56.100 -0.041 0.000 1.006 3 R CB 0.095 30.386 30.300 -0.014 0.000 0.885 3 R HN 0.373 nan 8.270 nan 0.000 0.467 4 L N 1.020 122.172 121.223 -0.117 0.000 3.141 4 L HA 0.196 4.586 4.340 0.084 0.000 0.263 4 L C -0.429 176.365 176.870 -0.127 0.000 1.312 4 L CA -0.624 54.112 54.840 -0.174 0.000 1.012 4 L CB 0.366 42.249 42.059 -0.293 0.000 1.408 4 L HN -0.053 nan 8.230 nan 0.000 0.559 5 D N 1.279 121.628 120.400 -0.086 0.000 2.531 5 D HA 0.127 4.818 4.640 0.084 0.000 0.239 5 D C 1.453 177.712 176.300 -0.068 0.000 1.144 5 D CA 1.730 55.692 54.000 -0.064 0.000 0.869 5 D CB 0.998 41.771 40.800 -0.045 0.000 1.160 5 D HN 0.465 nan 8.370 nan 0.000 0.484 6 G N 3.420 112.182 108.800 -0.063 0.000 2.189 6 G HA2 -0.292 3.718 3.960 0.084 0.000 0.267 6 G HA3 -0.292 3.718 3.960 0.084 0.000 0.267 6 G C 0.434 175.294 174.900 -0.067 0.000 0.975 6 G CA 0.523 45.591 45.100 -0.055 0.000 0.644 6 G HN 0.547 nan 8.290 nan 0.000 0.537 7 K N 0.055 120.397 120.400 -0.096 0.000 2.355 7 K HA 0.511 4.881 4.320 0.084 0.000 0.270 7 K C 0.185 176.722 176.600 -0.106 0.000 1.003 7 K CA -0.200 56.023 56.287 -0.105 0.000 0.957 7 K CB 1.780 34.181 32.500 -0.164 0.000 0.939 7 K HN 0.200 nan 8.250 nan 0.000 0.482 8 V N 1.619 121.490 119.914 -0.072 0.000 2.443 8 V HA 0.450 4.621 4.120 0.084 0.000 0.293 8 V C -0.433 175.643 176.094 -0.030 0.000 1.021 8 V CA -0.980 61.281 62.300 -0.065 0.000 0.848 8 V CB 1.486 33.310 31.823 0.002 0.000 0.998 8 V HN 0.838 nan 8.190 nan 0.000 0.424 9 A N 6.041 128.852 122.820 -0.016 0.000 2.350 9 A HA 0.922 5.292 4.320 0.084 0.000 0.324 9 A C -0.804 176.789 177.584 0.016 0.000 1.118 9 A CA -0.587 51.488 52.037 0.063 0.000 0.783 9 A CB 1.064 20.224 19.000 0.268 0.000 1.236 9 A HN 0.758 nan 8.150 nan 0.000 0.457 10 I N 2.214 122.769 120.570 -0.026 0.000 2.377 10 I HA 0.390 4.610 4.170 0.084 0.000 0.293 10 I C -0.787 175.330 176.117 0.001 0.000 0.987 10 I CA -0.248 61.011 61.300 -0.068 0.000 1.185 10 I CB 1.497 39.368 38.000 -0.215 0.000 1.341 10 I HN 0.476 nan 8.210 nan 0.000 0.455 11 I N 5.374 125.937 120.570 -0.011 0.000 2.439 11 I HA 0.196 4.417 4.170 0.084 0.000 0.283 11 I C 0.304 176.429 176.117 0.013 0.000 1.023 11 I CA -0.540 60.749 61.300 -0.019 0.000 1.100 11 I CB 1.885 39.823 38.000 -0.104 0.000 1.238 11 I HN 0.558 nan 8.210 nan 0.000 0.445 12 T N 1.626 116.213 114.554 0.054 0.000 2.907 12 T HA 0.430 4.831 4.350 0.084 0.000 0.298 12 T C 1.087 175.817 174.700 0.051 0.000 1.017 12 T CA 0.159 62.295 62.100 0.061 0.000 1.118 12 T CB 1.423 70.361 68.868 0.116 0.000 0.948 12 T HN 1.053 nan 8.240 nan 0.000 0.531 13 G N 1.533 110.366 108.800 0.054 0.000 2.323 13 G HA2 -0.116 3.895 3.960 0.084 0.000 0.292 13 G HA3 -0.116 3.895 3.960 0.084 0.000 0.292 13 G C 0.715 175.641 174.900 0.042 0.000 1.040 13 G CA -0.003 45.129 45.100 0.053 0.000 0.942 13 G HN 1.488 nan 8.290 nan 0.000 0.506 14 G N -0.904 107.929 108.800 0.055 0.000 3.233 14 G HA2 0.349 4.360 3.960 0.084 0.000 0.227 14 G HA3 0.349 4.360 3.960 0.084 0.000 0.227 14 G C 1.299 176.219 174.900 0.033 0.000 1.175 14 G CA 1.395 46.511 45.100 0.025 0.000 0.781 14 G HN 1.126 nan 8.290 nan 0.000 0.542 15 T N -1.625 112.959 114.554 0.048 0.000 3.060 15 T HA 0.468 4.869 4.350 0.084 0.000 0.249 15 T C 0.502 175.199 174.700 -0.005 0.000 1.079 15 T CA -0.051 62.059 62.100 0.018 0.000 1.013 15 T CB 0.234 69.105 68.868 0.005 0.000 0.975 15 T HN 0.058 nan 8.240 nan 0.000 0.518 16 L N 0.196 121.420 121.223 0.001 0.000 2.409 16 L HA 0.645 5.035 4.340 0.084 0.000 0.262 16 L C 1.185 178.051 176.870 -0.006 0.000 0.992 16 L CA -0.657 54.181 54.840 -0.003 0.000 0.817 16 L CB 1.773 43.837 42.059 0.007 0.000 1.350 16 L HN 0.320 nan 8.230 nan 0.000 0.411 17 G N 1.710 110.505 108.800 -0.009 0.000 2.651 17 G HA2 -0.352 3.659 3.960 0.084 0.000 0.315 17 G HA3 -0.352 3.659 3.960 0.084 0.000 0.315 17 G C 0.898 175.788 174.900 -0.016 0.000 1.258 17 G CA 0.732 45.829 45.100 -0.005 0.000 1.002 17 G HN 0.627 nan 8.290 nan 0.000 0.551 18 I N 1.604 122.169 120.570 -0.009 0.000 2.118 18 I HA -0.152 4.068 4.170 0.084 0.000 0.241 18 I C 3.174 179.258 176.117 -0.056 0.000 1.070 18 I CA 2.177 63.463 61.300 -0.023 0.000 1.327 18 I CB -0.859 37.140 38.000 -0.001 0.000 1.034 18 I HN 0.638 nan 8.210 nan 0.000 0.405 19 G N 0.793 109.566 108.800 -0.045 0.000 2.440 19 G HA2 -0.274 3.737 3.960 0.084 0.000 0.218 19 G HA3 -0.274 3.737 3.960 0.084 0.000 0.218 19 G C 1.645 176.491 174.900 -0.091 0.000 1.154 19 G CA 0.729 45.787 45.100 -0.070 0.000 0.767 19 G HN 0.272 nan 8.290 nan 0.000 0.552 20 L N 1.292 122.480 121.223 -0.058 0.000 2.083 20 L HA 0.174 4.564 4.340 0.084 0.000 0.209 20 L C 3.017 179.838 176.870 -0.081 0.000 1.083 20 L CA 2.103 56.910 54.840 -0.056 0.000 0.752 20 L CB -0.662 41.377 42.059 -0.034 0.000 0.899 20 L HN 0.228 nan 8.230 nan 0.000 0.433 21 A N -0.292 122.475 122.820 -0.089 0.000 1.898 21 A HA -0.150 4.220 4.320 0.084 0.000 0.216 21 A C 2.243 179.728 177.584 -0.164 0.000 1.181 21 A CA 1.916 53.886 52.037 -0.112 0.000 0.620 21 A CB -0.838 18.099 19.000 -0.105 0.000 0.819 21 A HN 0.499 nan 8.150 nan 0.000 0.442 22 I N -0.024 120.417 120.570 -0.215 0.000 2.163 22 I HA -0.320 3.901 4.170 0.084 0.000 0.243 22 I C 2.972 178.812 176.117 -0.462 0.000 1.085 22 I CA 1.178 62.245 61.300 -0.387 0.000 1.347 22 I CB -0.395 37.305 38.000 -0.500 0.000 1.044 22 I HN 0.353 nan 8.210 nan 0.000 0.408 23 A N 0.370 123.006 122.820 -0.308 0.000 1.908 23 A HA -0.218 4.152 4.320 0.084 0.000 0.218 23 A C 2.402 179.955 177.584 -0.053 0.000 1.181 23 A CA 2.554 54.485 52.037 -0.176 0.000 0.627 23 A CB -1.158 17.787 19.000 -0.092 0.000 0.818 23 A HN 0.404 nan 8.150 nan 0.000 0.445 24 T N 0.173 114.693 114.554 -0.057 0.000 2.674 24 T HA -0.124 4.276 4.350 0.084 0.000 0.265 24 T C 1.951 176.660 174.700 0.015 0.000 1.039 24 T CA 1.597 63.685 62.100 -0.020 0.000 1.150 24 T CB -0.162 68.683 68.868 -0.039 0.000 0.864 24 T HN 0.344 nan 8.240 nan 0.000 0.427 25 K N 0.704 121.107 120.400 0.005 0.000 2.148 25 K HA 0.104 4.475 4.320 0.084 0.000 0.204 25 K C 2.018 178.749 176.600 0.219 0.000 1.050 25 K CA 0.959 57.286 56.287 0.066 0.000 0.942 25 K CB -0.724 31.756 32.500 -0.034 0.000 0.724 25 K HN 0.463 nan 8.250 nan 0.000 0.446 26 F N 0.739 120.660 119.950 -0.048 0.000 2.102 26 F HA -0.230 4.347 4.527 0.082 0.000 0.298 26 F C 2.420 178.188 175.800 -0.053 0.000 1.105 26 F CA 0.452 58.425 58.000 -0.046 0.000 1.239 26 F CB -0.219 38.748 39.000 -0.055 0.000 0.991 26 F HN -0.245 nan 8.300 nan 0.000 0.474 27 V N 0.111 120.108 119.914 0.138 0.000 2.343 27 V HA -0.318 3.853 4.120 0.084 0.000 0.247 27 V C 2.179 178.290 176.094 0.027 0.000 1.051 27 V CA 2.153 64.477 62.300 0.040 0.000 1.036 27 V CB -0.609 31.226 31.823 0.020 0.000 0.654 27 V HN 0.360 nan 8.190 nan 0.000 0.451 28 E N -0.030 120.197 120.200 0.045 0.000 2.160 28 E HA -0.241 4.160 4.350 0.084 0.000 0.195 28 E C 1.715 178.333 176.600 0.030 0.000 0.991 28 E CA 1.212 57.636 56.400 0.039 0.000 0.810 28 E CB 0.048 29.781 29.700 0.055 0.000 0.742 28 E HN 0.563 nan 8.360 nan 0.000 0.466 29 E N -1.074 119.141 120.200 0.026 0.000 2.465 29 E HA 0.063 4.463 4.350 0.084 0.000 0.191 29 E C 0.921 177.494 176.600 -0.045 0.000 1.053 29 E CA 0.638 57.034 56.400 -0.007 0.000 0.869 29 E CB 0.973 30.662 29.700 -0.019 0.000 0.977 29 E HN 0.462 nan 8.360 nan 0.000 0.483 30 G N 0.903 109.678 108.800 -0.041 0.000 2.176 30 G HA2 -0.259 3.752 3.960 0.084 0.000 0.232 30 G HA3 -0.259 3.752 3.960 0.084 0.000 0.232 30 G C 0.531 175.376 174.900 -0.092 0.000 0.986 30 G CA 0.036 45.101 45.100 -0.059 0.000 0.643 30 G HN 0.496 nan 8.290 nan 0.000 0.522 31 A N 0.279 123.034 122.820 -0.109 0.000 2.351 31 A HA 0.657 5.027 4.320 0.084 0.000 0.257 31 A C 0.494 177.972 177.584 -0.177 0.000 1.087 31 A CA 0.013 51.965 52.037 -0.141 0.000 0.798 31 A CB 0.533 19.446 19.000 -0.145 0.000 1.033 31 A HN 0.177 nan 8.150 nan 0.000 0.488 32 K N 0.731 120.950 120.400 -0.301 0.000 2.143 32 K HA 0.565 4.936 4.320 0.084 0.000 0.272 32 K C -0.921 175.353 176.600 -0.543 0.000 1.001 32 K CA -0.327 55.572 56.287 -0.648 0.000 0.915 32 K CB 1.493 33.330 32.500 -1.105 0.000 1.047 32 K HN 0.348 nan 8.250 nan 0.000 0.458 33 V N 3.092 122.705 119.914 -0.501 0.000 2.709 33 V HA 0.365 4.536 4.120 0.084 0.000 0.308 33 V C -0.803 175.339 176.094 0.080 0.000 1.062 33 V CA -0.958 61.272 62.300 -0.117 0.000 0.901 33 V CB 1.911 33.728 31.823 -0.011 0.000 1.003 33 V HN 0.704 nan 8.190 nan 0.000 0.425 34 M N 6.643 126.324 119.600 0.136 0.000 2.114 34 M HA 0.627 5.158 4.480 0.084 0.000 0.332 34 M C -0.687 175.655 176.300 0.070 0.000 1.014 34 M CA -0.366 55.026 55.300 0.154 0.000 0.956 34 M CB 0.967 33.612 32.600 0.076 0.000 1.551 34 M HN 0.646 nan 8.290 nan 0.000 0.427 35 I N 2.019 122.659 120.570 0.117 0.000 2.488 35 I HA 0.823 5.044 4.170 0.084 0.000 0.299 35 I C -0.141 176.059 176.117 0.137 0.000 0.984 35 I CA -0.508 60.866 61.300 0.123 0.000 1.250 35 I CB 1.634 39.729 38.000 0.158 0.000 1.389 35 I HN 0.737 nan 8.210 nan 0.000 0.488 36 T N 0.632 115.249 114.554 0.105 0.000 2.926 36 T HA 0.706 5.106 4.350 0.084 0.000 0.289 36 T C -0.915 173.908 174.700 0.205 0.000 1.054 36 T CA -0.508 61.629 62.100 0.061 0.000 1.015 36 T CB 2.254 71.135 68.868 0.021 0.000 1.167 36 T HN 0.820 nan 8.240 nan 0.000 0.526 37 D N -1.606 118.920 120.400 0.210 0.000 2.728 37 D HA 0.274 4.965 4.640 0.084 0.000 0.249 37 D C 0.547 176.895 176.300 0.080 0.000 1.225 37 D CA -0.744 53.373 54.000 0.195 0.000 0.748 37 D CB 2.104 43.084 40.800 0.301 0.000 1.326 37 D HN 0.593 nan 8.370 nan 0.000 0.426 38 R N 0.171 120.642 120.500 -0.048 0.000 2.115 38 R HA -0.024 4.366 4.340 0.084 0.000 0.230 38 R C 0.226 176.343 176.300 -0.305 0.000 1.111 38 R CA 1.056 57.013 56.100 -0.238 0.000 0.976 38 R CB 0.126 30.209 30.300 -0.363 0.000 0.870 38 R HN 0.376 nan 8.270 nan 0.000 0.445 39 H N -1.435 117.676 119.070 0.068 0.000 2.529 39 H HA 0.126 4.732 4.556 0.084 0.000 0.348 39 H C 0.575 175.962 175.328 0.098 0.000 1.152 39 H CA -0.025 56.053 56.048 0.049 0.000 1.202 39 H CB 2.251 32.015 29.762 0.004 0.000 1.562 39 H HN 0.112 nan 8.280 nan 0.000 0.515 40 S N 0.183 116.004 115.700 0.201 0.000 2.548 40 S HA -0.109 4.412 4.470 0.084 0.000 0.215 40 S C 1.029 175.585 174.600 -0.074 0.000 0.976 40 S CA 0.503 58.797 58.200 0.155 0.000 0.908 40 S CB -0.168 63.129 63.200 0.162 0.000 0.781 40 S HN 0.679 nan 8.310 nan 0.000 0.519 41 D N 2.123 122.492 120.400 -0.052 0.000 2.224 41 D HA -0.100 4.591 4.640 0.084 0.000 0.205 41 D C 1.645 177.851 176.300 -0.157 0.000 0.965 41 D CA 1.111 55.056 54.000 -0.091 0.000 0.852 41 D CB -0.139 40.617 40.800 -0.074 0.000 0.947 41 D HN 0.495 nan 8.370 nan 0.000 0.494 42 V N -2.834 116.942 119.914 -0.229 0.000 3.556 42 V HA 0.508 4.678 4.120 0.084 0.000 0.287 42 V C 1.614 177.483 176.094 -0.375 0.000 1.422 42 V CA 0.415 62.579 62.300 -0.227 0.000 1.038 42 V CB 0.081 31.816 31.823 -0.146 0.000 0.850 42 V HN 0.168 nan 8.190 nan 0.000 0.437 43 G N 2.223 110.584 108.800 -0.731 0.000 2.813 43 G HA2 -0.191 3.820 3.960 0.084 0.000 0.208 43 G HA3 -0.191 3.820 3.960 0.084 0.000 0.208 43 G C 1.296 175.742 174.900 -0.757 0.000 1.395 43 G CA 1.438 45.625 45.100 -1.522 0.000 0.849 43 G HN 0.655 nan 8.290 nan 0.000 0.617 44 E N 1.352 121.239 120.200 -0.522 0.000 2.276 44 E HA -0.353 4.047 4.350 0.084 0.000 0.226 44 E C 1.949 178.489 176.600 -0.100 0.000 1.090 44 E CA 2.006 58.346 56.400 -0.101 0.000 0.930 44 E CB -0.943 28.743 29.700 -0.024 0.000 0.791 44 E HN 0.580 nan 8.360 nan 0.000 0.467 45 K N 1.078 121.388 120.400 -0.150 0.000 1.981 45 K HA -0.163 4.207 4.320 0.084 0.000 0.228 45 K C 2.444 178.998 176.600 -0.076 0.000 1.050 45 K CA 2.217 58.444 56.287 -0.100 0.000 1.001 45 K CB -0.656 31.775 32.500 -0.114 0.000 0.738 45 K HN 0.288 nan 8.250 nan 0.000 0.447 46 A N 1.281 124.048 122.820 -0.090 0.000 1.915 46 A HA -0.301 4.070 4.320 0.084 0.000 0.220 46 A C 2.382 179.954 177.584 -0.020 0.000 1.198 46 A CA 2.680 54.683 52.037 -0.057 0.000 0.647 46 A CB -1.165 17.791 19.000 -0.073 0.000 0.825 46 A HN 0.522 nan 8.150 nan 0.000 0.456 47 A N -0.287 122.530 122.820 -0.005 0.000 1.883 47 A HA -0.221 4.149 4.320 0.084 0.000 0.217 47 A C 2.091 179.697 177.584 0.037 0.000 1.186 47 A CA 2.583 54.651 52.037 0.052 0.000 0.624 47 A CB -0.495 18.573 19.000 0.114 0.000 0.822 47 A HN 0.570 nan 8.150 nan 0.000 0.444 48 K N 0.765 121.177 120.400 0.019 0.000 2.209 48 K HA -0.121 4.249 4.320 0.084 0.000 0.204 48 K C 2.071 178.677 176.600 0.009 0.000 1.048 48 K CA 1.927 58.224 56.287 0.017 0.000 0.940 48 K CB -0.362 32.142 32.500 0.007 0.000 0.729 48 K HN 0.555 nan 8.250 nan 0.000 0.451 49 S N -0.969 114.730 115.700 -0.002 0.000 2.453 49 S HA -0.058 4.462 4.470 0.084 0.000 0.231 49 S C 1.808 176.408 174.600 0.002 0.000 1.005 49 S CA 1.036 59.233 58.200 -0.005 0.000 0.949 49 S CB -0.188 63.003 63.200 -0.015 0.000 0.774 49 S HN 0.085 nan 8.310 nan 0.000 0.510 50 V N 0.682 120.600 119.914 0.008 0.000 2.575 50 V HA 0.455 4.625 4.120 0.084 0.000 0.242 50 V C 1.470 177.575 176.094 0.017 0.000 1.045 50 V CA 1.090 63.396 62.300 0.010 0.000 1.065 50 V CB -0.318 31.513 31.823 0.012 0.000 0.717 50 V HN 0.793 nan 8.190 nan 0.000 0.467 51 G N -0.586 108.230 108.800 0.026 0.000 2.427 51 G HA2 0.448 4.458 3.960 0.084 0.000 0.306 51 G HA3 0.448 4.458 3.960 0.084 0.000 0.306 51 G C -0.672 174.254 174.900 0.042 0.000 1.280 51 G CA 0.158 45.275 45.100 0.029 0.000 0.837 51 G HN 0.164 nan 8.290 nan 0.000 0.482 52 T N -0.851 113.731 114.554 0.046 0.000 2.874 52 T HA 0.542 4.943 4.350 0.084 0.000 0.281 52 T C -1.889 172.865 174.700 0.090 0.000 0.994 52 T CA -1.322 60.813 62.100 0.057 0.000 1.015 52 T CB 2.046 70.943 68.868 0.047 0.000 1.028 52 T HN 0.137 nan 8.240 nan 0.000 0.523 53 P HA -0.077 nan 4.420 nan 0.000 0.222 53 P C 1.210 178.643 177.300 0.223 0.000 1.147 53 P CA 0.838 64.023 63.100 0.141 0.000 0.790 53 P CB -0.056 31.697 31.700 0.089 0.000 0.780 54 D N -0.781 119.725 120.400 0.177 0.000 2.348 54 D HA -0.155 4.536 4.640 0.084 0.000 0.216 54 D C 1.507 177.932 176.300 0.210 0.000 0.970 54 D CA 1.118 55.253 54.000 0.225 0.000 0.889 54 D CB -0.440 40.434 40.800 0.124 0.000 0.912 54 D HN 0.264 nan 8.370 nan 0.000 0.524 55 Q N -0.447 119.424 119.800 0.118 0.000 2.387 55 Q HA 0.371 4.762 4.340 0.084 0.000 0.212 55 Q C 0.599 176.550 176.000 -0.082 0.000 0.925 55 Q CA 0.192 55.977 55.803 -0.030 0.000 0.901 55 Q CB 1.683 30.419 28.738 -0.004 0.000 1.020 55 Q HN 0.259 nan 8.270 nan 0.000 0.545 56 I N 0.542 121.185 120.570 0.122 0.000 2.680 56 I HA 0.240 4.460 4.170 0.084 0.000 0.291 56 I C -1.862 174.423 176.117 0.280 0.000 1.244 56 I CA -0.457 60.941 61.300 0.163 0.000 1.042 56 I CB 1.961 40.007 38.000 0.076 0.000 1.277 56 I HN 0.029 nan 8.210 nan 0.000 0.423 57 Q N 4.879 124.886 119.800 0.345 0.000 2.528 57 Q HA 0.499 4.889 4.340 0.084 0.000 0.289 57 Q C -1.804 174.359 176.000 0.271 0.000 1.091 57 Q CA -0.744 55.217 55.803 0.263 0.000 0.797 57 Q CB 3.346 32.191 28.738 0.177 0.000 1.466 57 Q HN 0.570 nan 8.270 nan 0.000 0.436 58 F N 1.004 121.013 119.950 0.100 0.000 2.480 58 F HA 0.670 5.247 4.527 0.084 0.000 0.329 58 F C -1.730 174.157 175.800 0.145 0.000 1.091 58 F CA -1.040 57.016 58.000 0.093 0.000 0.972 58 F CB 1.037 40.064 39.000 0.045 0.000 1.150 58 F HN 0.453 nan 8.300 nan 0.000 0.467 59 F N 5.895 125.207 119.950 -1.064 0.000 2.579 59 F HA 0.324 4.901 4.527 0.084 0.000 0.325 59 F C -0.597 174.473 175.800 -1.216 0.000 1.162 59 F CA -0.550 56.906 58.000 -0.908 0.000 0.946 59 F CB 1.249 39.974 39.000 -0.458 0.000 1.211 59 F HN 0.592 nan 8.300 nan 0.000 0.447 60 Q N 5.550 124.507 119.800 -1.406 0.000 2.271 60 Q HA 0.201 4.592 4.340 0.084 0.000 0.273 60 Q C -1.554 174.144 176.000 -0.504 0.000 1.051 60 Q CA 0.381 55.766 55.803 -0.696 0.000 0.901 60 Q CB 0.308 28.886 28.738 -0.267 0.000 1.174 60 Q HN 0.839 nan 8.270 nan 0.000 0.385 61 H N 2.240 121.121 119.070 -0.314 0.000 3.129 61 H HA 0.164 4.770 4.556 0.084 0.000 0.342 61 H C -2.002 173.230 175.328 -0.161 0.000 1.092 61 H CA -0.783 55.144 56.048 -0.203 0.000 1.310 61 H CB 1.210 30.922 29.762 -0.084 0.000 1.932 61 H HN 0.624 nan 8.280 nan 0.000 0.507 62 D N 2.708 122.733 120.400 -0.625 0.000 2.295 62 D HA 0.080 4.770 4.640 0.084 0.000 0.248 62 D C 0.913 176.716 176.300 -0.827 0.000 1.154 62 D CA 0.450 54.140 54.000 -0.518 0.000 0.857 62 D CB 1.286 41.920 40.800 -0.276 0.000 1.117 62 D HN 0.628 nan 8.370 nan 0.000 0.468 63 S N 1.855 117.271 115.700 -0.473 0.000 2.469 63 S HA -0.195 4.326 4.470 0.084 0.000 0.238 63 S C 1.713 176.472 174.600 0.265 0.000 0.998 63 S CA 1.100 59.221 58.200 -0.131 0.000 0.957 63 S CB -0.327 62.972 63.200 0.165 0.000 0.764 63 S HN 0.430 nan 8.310 nan 0.000 0.514 64 S N 0.686 116.461 115.700 0.125 0.000 2.561 64 S HA 0.018 4.538 4.470 0.084 0.000 0.225 64 S C 0.395 175.212 174.600 0.362 0.000 0.977 64 S CA 0.316 58.679 58.200 0.272 0.000 0.926 64 S CB -0.535 62.743 63.200 0.130 0.000 0.769 64 S HN 0.499 nan 8.310 nan 0.000 0.533 65 D N 2.100 122.618 120.400 0.196 0.000 2.393 65 D HA 0.182 4.873 4.640 0.084 0.000 0.232 65 D C 0.893 177.361 176.300 0.279 0.000 1.192 65 D CA -0.266 53.833 54.000 0.165 0.000 0.882 65 D CB 0.839 41.665 40.800 0.042 0.000 1.038 65 D HN 0.422 nan 8.370 nan 0.000 0.499 66 E N 2.802 123.014 120.200 0.020 0.000 2.038 66 E HA -0.270 4.130 4.350 0.084 0.000 0.195 66 E C 0.858 177.435 176.600 -0.038 0.000 1.000 66 E CA 1.274 57.459 56.400 -0.358 0.000 0.803 66 E CB 0.154 29.296 29.700 -0.930 0.000 0.750 66 E HN 0.523 nan 8.360 nan 0.000 0.448 67 D N -0.755 119.634 120.400 -0.018 0.000 2.144 67 D HA -0.086 4.604 4.640 0.084 0.000 0.199 67 D C 1.848 178.186 176.300 0.063 0.000 0.984 67 D CA 1.436 55.442 54.000 0.010 0.000 0.834 67 D CB -0.487 40.317 40.800 0.005 0.000 0.955 67 D HN 0.292 nan 8.370 nan 0.000 0.465 68 G N -1.025 107.849 108.800 0.123 0.000 2.498 68 G HA2 -0.226 3.785 3.960 0.084 0.000 0.219 68 G HA3 -0.226 3.785 3.960 0.084 0.000 0.219 68 G C 1.245 176.001 174.900 -0.239 0.000 1.119 68 G CA 0.268 45.419 45.100 0.085 0.000 0.766 68 G HN 0.327 nan 8.290 nan 0.000 0.552 69 W N 0.166 121.390 121.300 -0.126 0.000 2.381 69 W HA 0.001 4.711 4.660 0.085 0.000 0.301 69 W C 3.013 179.483 176.519 -0.083 0.000 1.205 69 W CA 1.462 58.719 57.345 -0.147 0.000 1.285 69 W CB -0.368 29.082 29.460 -0.018 0.000 1.133 69 W HN 0.112 nan 8.180 nan 0.000 0.521 70 T N 0.034 114.659 114.554 0.118 0.000 2.867 70 T HA -0.144 4.257 4.350 0.084 0.000 0.268 70 T C 1.666 176.361 174.700 -0.009 0.000 1.057 70 T CA 1.515 63.637 62.100 0.038 0.000 1.136 70 T CB -0.077 68.779 68.868 -0.019 0.000 0.874 70 T HN 0.058 nan 8.240 nan 0.000 0.466 71 K N 0.343 120.703 120.400 -0.066 0.000 2.155 71 K HA 0.050 4.420 4.320 0.084 0.000 0.203 71 K C 2.115 178.423 176.600 -0.487 0.000 1.052 71 K CA 0.872 57.077 56.287 -0.137 0.000 0.948 71 K CB -0.272 32.239 32.500 0.018 0.000 0.728 71 K HN 0.230 nan 8.250 nan 0.000 0.448 72 L N 0.621 121.443 121.223 -0.668 0.000 2.017 72 L HA -0.100 4.291 4.340 0.084 0.000 0.208 72 L C 1.890 178.415 176.870 -0.575 0.000 1.073 72 L CA 1.691 55.882 54.840 -1.081 0.000 0.745 72 L CB -0.547 40.980 42.059 -0.886 0.000 0.894 72 L HN -0.009 nan 8.230 nan 0.000 0.432 73 F N 0.426 120.186 119.950 -0.316 0.000 2.134 73 F HA -0.212 4.365 4.527 0.083 0.000 0.299 73 F C 2.334 178.022 175.800 -0.188 0.000 1.097 73 F CA 1.825 59.724 58.000 -0.168 0.000 1.264 73 F CB -0.601 38.363 39.000 -0.061 0.000 1.001 73 F HN 0.207 nan 8.300 nan 0.000 0.479 74 D N -0.121 120.257 120.400 -0.036 0.000 2.117 74 D HA -0.150 4.540 4.640 0.084 0.000 0.197 74 D C 2.345 178.553 176.300 -0.154 0.000 0.987 74 D CA 1.443 55.398 54.000 -0.075 0.000 0.829 74 D CB -0.623 40.135 40.800 -0.070 0.000 0.961 74 D HN 0.247 nan 8.370 nan 0.000 0.460 75 A N 0.278 122.925 122.820 -0.289 0.000 1.898 75 A HA -0.145 4.226 4.320 0.084 0.000 0.216 75 A C 2.369 179.779 177.584 -0.290 0.000 1.181 75 A CA 2.004 53.860 52.037 -0.303 0.000 0.620 75 A CB -0.856 17.865 19.000 -0.465 0.000 0.819 75 A HN 0.205 nan 8.150 nan 0.000 0.442 76 T N -0.545 113.825 114.554 -0.307 0.000 2.708 76 T HA -0.151 4.250 4.350 0.084 0.000 0.266 76 T C 1.864 176.493 174.700 -0.119 0.000 1.037 76 T CA 1.586 63.566 62.100 -0.200 0.000 1.146 76 T CB -0.217 68.530 68.868 -0.203 0.000 0.865 76 T HN 0.705 nan 8.240 nan 0.000 0.435 77 E N 0.975 121.122 120.200 -0.089 0.000 2.077 77 E HA -0.206 4.195 4.350 0.084 0.000 0.193 77 E C 2.204 178.760 176.600 -0.074 0.000 0.989 77 E CA 1.291 57.671 56.400 -0.033 0.000 0.800 77 E CB -0.063 29.636 29.700 -0.000 0.000 0.746 77 E HN 0.385 nan 8.360 nan 0.000 0.452 78 K N 0.101 120.431 120.400 -0.118 0.000 2.044 78 K HA -0.212 4.159 4.320 0.084 0.000 0.210 78 K C 1.934 178.427 176.600 -0.178 0.000 1.049 78 K CA 1.672 57.885 56.287 -0.124 0.000 0.927 78 K CB -0.266 32.159 32.500 -0.125 0.000 0.713 78 K HN 0.186 nan 8.250 nan 0.000 0.443 79 A N -0.617 122.002 122.820 -0.334 0.000 1.897 79 A HA 0.008 4.378 4.320 0.084 0.000 0.215 79 A C 1.567 178.860 177.584 -0.485 0.000 1.181 79 A CA 1.284 52.951 52.037 -0.616 0.000 0.620 79 A CB -0.259 18.004 19.000 -1.229 0.000 0.821 79 A HN 0.433 nan 8.150 nan 0.000 0.443 80 F N -2.030 117.901 119.950 -0.031 0.000 2.856 80 F HA 0.439 5.017 4.527 0.084 0.000 0.338 80 F C 1.180 176.966 175.800 -0.023 0.000 1.100 80 F CA 0.194 58.179 58.000 -0.025 0.000 1.150 80 F CB 0.821 39.803 39.000 -0.030 0.000 1.101 80 F HN 0.509 nan 8.300 nan 0.000 0.548 81 G N 1.221 110.093 108.800 0.120 0.000 2.710 81 G HA2 -0.158 3.853 3.960 0.084 0.000 0.668 81 G HA3 -0.158 3.853 3.960 0.084 0.000 0.668 81 G C -3.054 171.888 174.900 0.070 0.000 1.320 81 G CA -1.509 43.635 45.100 0.073 0.000 0.860 81 G HN -0.139 nan 8.290 nan 0.000 0.538 82 P HA 0.303 nan 4.420 nan 0.000 0.262 82 P C 0.511 177.847 177.300 0.061 0.000 1.182 82 P CA -0.291 62.841 63.100 0.054 0.000 0.761 82 P CB 0.691 32.413 31.700 0.037 0.000 0.795 83 V N 3.395 123.359 119.914 0.084 0.000 2.572 83 V HA 0.023 4.193 4.120 0.084 0.000 0.291 83 V C 1.489 177.629 176.094 0.078 0.000 1.039 83 V CA 1.071 63.408 62.300 0.062 0.000 1.055 83 V CB 0.640 32.479 31.823 0.027 0.000 0.969 83 V HN 0.732 nan 8.190 nan 0.000 0.482 84 S N 2.005 117.728 115.700 0.039 0.000 2.505 84 S HA 0.175 4.696 4.470 0.084 0.000 0.216 84 S C 0.566 175.188 174.600 0.036 0.000 1.018 84 S CA -0.072 58.145 58.200 0.029 0.000 0.911 84 S CB 0.506 63.701 63.200 -0.008 0.000 0.818 84 S HN 0.689 nan 8.310 nan 0.000 0.497 85 T N 2.400 116.981 114.554 0.045 0.000 3.032 85 T HA 0.638 5.039 4.350 0.084 0.000 0.312 85 T C -1.884 172.875 174.700 0.098 0.000 1.078 85 T CA -0.481 61.659 62.100 0.066 0.000 1.028 85 T CB 1.965 70.861 68.868 0.047 0.000 1.091 85 T HN 0.228 nan 8.240 nan 0.000 0.457 86 L N 3.649 124.947 121.223 0.126 0.000 2.409 86 L HA 0.791 5.181 4.340 0.084 0.000 0.272 86 L C -1.411 175.543 176.870 0.139 0.000 0.980 86 L CA -0.651 54.275 54.840 0.142 0.000 0.826 86 L CB 1.815 44.000 42.059 0.210 0.000 1.268 86 L HN 0.507 nan 8.230 nan 0.000 0.407 87 V N 4.965 124.953 119.914 0.123 0.000 2.313 87 V HA 0.441 4.612 4.120 0.084 0.000 0.278 87 V C -0.072 176.086 176.094 0.107 0.000 1.017 87 V CA -0.686 61.666 62.300 0.085 0.000 0.823 87 V CB 1.033 32.857 31.823 0.003 0.000 1.010 87 V HN 0.705 nan 8.190 nan 0.000 0.443 88 N N 4.679 123.450 118.700 0.119 0.000 2.663 88 N HA 0.102 4.893 4.740 0.084 0.000 0.250 88 N C 0.848 176.411 175.510 0.088 0.000 1.129 88 N CA 0.129 53.270 53.050 0.152 0.000 0.995 88 N CB 0.558 39.124 38.487 0.132 0.000 1.324 88 N HN 0.725 nan 8.380 nan 0.000 0.512 89 N N 1.084 119.831 118.700 0.079 0.000 2.348 89 N HA 0.010 4.800 4.740 0.084 0.000 0.183 89 N C 0.115 175.658 175.510 0.055 0.000 1.094 89 N CA -0.145 52.931 53.050 0.044 0.000 0.885 89 N CB 0.527 39.021 38.487 0.012 0.000 1.065 89 N HN 0.313 nan 8.380 nan 0.000 0.472 90 A N 0.571 123.435 122.820 0.074 0.000 2.540 90 A HA 0.506 4.877 4.320 0.084 0.000 0.239 90 A C 0.478 178.100 177.584 0.064 0.000 1.061 90 A CA 0.636 52.713 52.037 0.065 0.000 0.758 90 A CB -0.042 18.996 19.000 0.063 0.000 0.991 90 A HN 0.391 nan 8.150 nan 0.000 0.502 91 G N 0.431 109.272 108.800 0.068 0.000 2.632 91 G HA2 0.587 4.598 3.960 0.084 0.000 0.292 91 G HA3 0.587 4.598 3.960 0.084 0.000 0.292 91 G C -0.853 174.114 174.900 0.111 0.000 1.465 91 G CA -0.092 45.059 45.100 0.085 0.000 0.824 91 G HN 1.523 nan 8.290 nan 0.000 0.509 92 I N -1.965 118.687 120.570 0.136 0.000 3.145 92 I HA 0.980 5.201 4.170 0.084 0.000 0.313 92 I C -0.195 176.048 176.117 0.211 0.000 1.122 92 I CA -1.555 59.823 61.300 0.129 0.000 0.987 92 I CB 2.381 40.427 38.000 0.077 0.000 1.236 92 I HN 0.929 nan 8.210 nan 0.000 0.453 93 A N 2.689 125.571 122.820 0.103 0.000 2.435 93 A HA 0.848 5.218 4.320 0.084 0.000 0.304 93 A C -1.231 176.374 177.584 0.035 0.000 1.064 93 A CA -0.669 51.392 52.037 0.040 0.000 0.727 93 A CB 1.951 20.807 19.000 -0.240 0.000 1.284 93 A HN 0.553 nan 8.150 nan 0.000 0.415 94 V N 2.227 122.173 119.914 0.054 0.000 2.540 94 V HA 0.327 4.497 4.120 0.084 0.000 0.302 94 V C -0.571 175.545 176.094 0.036 0.000 1.035 94 V CA -0.928 61.406 62.300 0.056 0.000 0.873 94 V CB 1.953 33.833 31.823 0.095 0.000 0.992 94 V HN 0.837 nan 8.190 nan 0.000 0.428 95 N N 5.116 123.830 118.700 0.024 0.000 3.229 95 N HA 0.324 5.115 4.740 0.084 0.000 0.275 95 N C -0.565 174.967 175.510 0.037 0.000 1.225 95 N CA -0.242 52.819 53.050 0.018 0.000 1.119 95 N CB 0.449 38.938 38.487 0.003 0.000 1.392 95 N HN 0.504 nan 8.380 nan 0.000 0.520 96 K N 0.235 120.669 120.400 0.057 0.000 2.523 96 K HA 0.263 4.633 4.320 0.084 0.000 0.257 96 K C -0.036 176.609 176.600 0.075 0.000 0.932 96 K CA -0.572 55.753 56.287 0.063 0.000 0.812 96 K CB 2.101 34.644 32.500 0.073 0.000 1.326 96 K HN 0.316 nan 8.250 nan 0.000 0.433 97 S N -0.128 115.608 115.700 0.061 0.000 2.580 97 S HA 0.075 4.595 4.470 0.084 0.000 0.266 97 S C 1.561 176.201 174.600 0.066 0.000 1.354 97 S CA -0.573 57.664 58.200 0.062 0.000 1.008 97 S CB 0.580 63.806 63.200 0.043 0.000 0.898 97 S HN 0.283 nan 8.310 nan 0.000 0.555 98 V N 1.520 121.473 119.914 0.064 0.000 2.278 98 V HA -0.229 3.942 4.120 0.084 0.000 0.251 98 V C 2.813 178.907 176.094 -0.001 0.000 1.062 98 V CA 2.486 64.809 62.300 0.039 0.000 1.038 98 V CB -1.250 30.585 31.823 0.021 0.000 0.646 98 V HN 1.059 nan 8.190 nan 0.000 0.447 99 E N -0.010 120.191 120.200 0.001 0.000 2.118 99 E HA -0.252 4.149 4.350 0.084 0.000 0.195 99 E C 1.813 178.410 176.600 -0.005 0.000 0.992 99 E CA 1.581 57.975 56.400 -0.011 0.000 0.804 99 E CB -0.035 29.663 29.700 -0.003 0.000 0.741 99 E HN 0.726 nan 8.360 nan 0.000 0.458 100 E N 0.105 120.313 120.200 0.014 0.000 2.444 100 E HA 0.060 4.460 4.350 0.084 0.000 0.191 100 E C -0.525 176.095 176.600 0.033 0.000 1.041 100 E CA -0.140 56.273 56.400 0.020 0.000 0.883 100 E CB 0.770 30.484 29.700 0.024 0.000 1.024 100 E HN 0.016 nan 8.360 nan 0.000 0.470 101 T N 2.107 116.685 114.554 0.039 0.000 2.794 101 T HA 0.092 4.492 4.350 0.084 0.000 0.296 101 T C 0.456 175.187 174.700 0.052 0.000 0.949 101 T CA -0.305 61.841 62.100 0.075 0.000 1.101 101 T CB 1.008 69.954 68.868 0.129 0.000 0.905 101 T HN 0.161 nan 8.240 nan 0.000 0.516 102 T N 1.063 115.660 114.554 0.071 0.000 2.868 102 T HA 0.129 4.529 4.350 0.084 0.000 0.292 102 T C 1.620 176.378 174.700 0.096 0.000 1.028 102 T CA -0.597 61.539 62.100 0.060 0.000 1.059 102 T CB 0.704 69.606 68.868 0.058 0.000 0.991 102 T HN 0.438 nan 8.240 nan 0.000 0.531 103 T N 1.757 116.351 114.554 0.067 0.000 2.788 103 T HA -0.029 4.372 4.350 0.084 0.000 0.268 103 T C 2.380 177.186 174.700 0.176 0.000 1.044 103 T CA 1.306 63.472 62.100 0.110 0.000 1.139 103 T CB -0.761 68.138 68.868 0.052 0.000 0.867 103 T HN 0.817 nan 8.240 nan 0.000 0.454 104 A N 1.648 124.540 122.820 0.119 0.000 1.902 104 A HA -0.151 4.219 4.320 0.084 0.000 0.217 104 A C 2.205 179.863 177.584 0.125 0.000 1.181 104 A CA 1.682 53.784 52.037 0.109 0.000 0.623 104 A CB -0.559 18.485 19.000 0.075 0.000 0.818 104 A HN 0.557 nan 8.150 nan 0.000 0.443 105 E N -1.180 119.101 120.200 0.135 0.000 2.077 105 E HA -0.213 4.187 4.350 0.084 0.000 0.193 105 E C 1.853 178.562 176.600 0.182 0.000 0.989 105 E CA 1.157 57.640 56.400 0.137 0.000 0.800 105 E CB -0.289 29.491 29.700 0.134 0.000 0.746 105 E HN 0.855 nan 8.360 nan 0.000 0.452 106 W N 2.057 123.374 121.300 0.028 0.000 2.333 106 W HA -0.236 4.472 4.660 0.081 0.000 0.316 106 W C 1.879 178.411 176.519 0.022 0.000 1.215 106 W CA 1.499 58.859 57.345 0.025 0.000 1.278 106 W CB -0.186 29.284 29.460 0.018 0.000 1.154 106 W HN -0.010 nan 8.180 nan 0.000 0.486 107 R N 0.278 120.870 120.500 0.154 0.000 2.081 107 R HA -0.183 4.208 4.340 0.084 0.000 0.235 107 R C 2.374 178.654 176.300 -0.033 0.000 1.131 107 R CA 1.762 57.874 56.100 0.020 0.000 0.960 107 R CB -0.690 29.677 30.300 0.112 0.000 0.856 107 R HN 0.194 nan 8.270 nan 0.000 0.436 108 K N 1.292 121.700 120.400 0.014 0.000 2.026 108 K HA -0.136 4.234 4.320 0.084 0.000 0.208 108 K C 2.164 178.749 176.600 -0.026 0.000 1.048 108 K CA 1.107 57.398 56.287 0.008 0.000 0.929 108 K CB -0.132 32.388 32.500 0.034 0.000 0.713 108 K HN 0.119 nan 8.250 nan 0.000 0.439 109 L N 1.178 122.375 121.223 -0.043 0.000 2.046 109 L HA -0.140 4.251 4.340 0.084 0.000 0.208 109 L C 2.165 178.943 176.870 -0.154 0.000 1.077 109 L CA 1.100 55.903 54.840 -0.063 0.000 0.747 109 L CB -0.136 41.906 42.059 -0.029 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 L N -0.400 120.651 121.223 -0.287 0.000 2.131 110 L HA -0.173 4.218 4.340 0.084 0.000 0.210 110 L C 2.806 179.558 176.870 -0.197 0.000 1.092 110 L CA 0.920 55.558 54.840 -0.336 0.000 0.759 110 L CB -0.852 40.893 42.059 -0.523 0.000 0.903 110 L HN 0.382 nan 8.230 nan 0.000 0.435 111 A N -0.238 122.510 122.820 -0.121 0.000 1.902 111 A HA -0.143 4.228 4.320 0.084 0.000 0.217 111 A C 2.285 179.859 177.584 -0.017 0.000 1.181 111 A CA 1.902 53.913 52.037 -0.043 0.000 0.623 111 A CB -0.612 18.396 19.000 0.013 0.000 0.818 111 A HN 0.212 nan 8.150 nan 0.000 0.443 112 V N 0.265 120.167 119.914 -0.020 0.000 2.331 112 V HA -0.135 4.035 4.120 0.084 0.000 0.242 112 V C 2.058 178.147 176.094 -0.007 0.000 1.034 112 V CA 1.974 64.281 62.300 0.011 0.000 1.027 112 V CB -0.909 30.921 31.823 0.012 0.000 0.667 112 V HN 0.509 nan 8.190 nan 0.000 0.457 113 N N -0.351 118.315 118.700 -0.058 0.000 2.354 113 N HA -0.005 4.785 4.740 0.084 0.000 0.179 113 N C 1.284 176.722 175.510 -0.120 0.000 1.021 113 N CA 0.808 53.804 53.050 -0.089 0.000 0.887 113 N CB 0.144 38.543 38.487 -0.146 0.000 0.974 113 N HN 0.371 nan 8.380 nan 0.000 0.437 114 L N 0.003 121.136 121.223 -0.150 0.000 2.590 114 L HA 0.262 4.653 4.340 0.084 0.000 0.181 114 L C 0.987 177.746 176.870 -0.185 0.000 1.134 114 L CA 1.245 55.981 54.840 -0.172 0.000 0.850 114 L CB -0.700 41.225 42.059 -0.223 0.000 1.172 114 L HN -0.187 nan 8.230 nan 0.000 0.498 115 D N 0.236 120.486 120.400 -0.250 0.000 2.123 115 D HA -0.139 4.552 4.640 0.084 0.000 0.196 115 D C 2.016 177.979 176.300 -0.561 0.000 0.992 115 D CA 1.595 55.310 54.000 -0.475 0.000 0.833 115 D CB -0.541 39.994 40.800 -0.442 0.000 0.954 115 D HN 0.527 nan 8.370 nan 0.000 0.455 116 G N 0.596 109.307 108.800 -0.148 0.000 2.418 116 G HA2 -0.205 3.806 3.960 0.084 0.000 0.217 116 G HA3 -0.205 3.806 3.960 0.084 0.000 0.217 116 G C 1.851 176.820 174.900 0.115 0.000 1.158 116 G CA 0.861 46.071 45.100 0.182 0.000 0.771 116 G HN 0.264 nan 8.290 nan 0.000 0.545 117 V N 0.501 120.421 119.914 0.010 0.000 2.427 117 V HA -0.090 4.081 4.120 0.084 0.000 0.248 117 V C 2.303 178.339 176.094 -0.097 0.000 1.051 117 V CA 1.640 63.930 62.300 -0.016 0.000 1.048 117 V CB -0.652 31.161 31.823 -0.016 0.000 0.666 117 V HN 0.383 nan 8.190 nan 0.000 0.456 118 F N 1.027 120.813 119.950 -0.273 0.000 2.069 118 F HA -0.189 4.387 4.527 0.083 0.000 0.298 118 F C 2.121 177.762 175.800 -0.265 0.000 1.113 118 F CA 1.523 59.355 58.000 -0.281 0.000 1.214 118 F CB -0.703 38.090 39.000 -0.346 0.000 0.978 118 F HN 0.147 nan 8.300 nan 0.000 0.474 119 F N 0.441 120.048 119.950 -0.571 0.000 2.126 119 F HA -0.143 4.436 4.527 0.087 0.000 0.299 119 F C 2.719 177.762 175.800 -1.261 0.000 1.096 119 F CA 0.691 58.154 58.000 -0.895 0.000 1.255 119 F CB -1.219 37.418 39.000 -0.604 0.000 0.997 119 F HN 0.148 nan 8.300 nan 0.000 0.479 120 G N -0.451 107.589 108.800 -1.266 0.000 2.402 120 G HA2 -0.193 3.817 3.960 0.084 0.000 0.216 120 G HA3 -0.193 3.817 3.960 0.084 0.000 0.216 120 G C 1.609 176.144 174.900 -0.608 0.000 1.162 120 G CA 1.358 45.547 45.100 -1.520 0.000 0.777 120 G HN 0.236 nan 8.290 nan 0.000 0.539 121 T N 0.208 114.523 114.554 -0.399 0.000 2.708 121 T HA -0.089 4.311 4.350 0.084 0.000 0.266 121 T C 2.312 176.850 174.700 -0.269 0.000 1.037 121 T CA 1.295 63.261 62.100 -0.223 0.000 1.146 121 T CB -0.129 68.668 68.868 -0.119 0.000 0.865 121 T HN 0.307 nan 8.240 nan 0.000 0.435 122 R N 0.395 120.648 120.500 -0.411 0.000 2.083 122 R HA -0.089 4.301 4.340 0.084 0.000 0.237 122 R C 2.416 178.497 176.300 -0.365 0.000 1.137 122 R CA 1.380 57.248 56.100 -0.387 0.000 0.951 122 R CB -0.522 29.400 30.300 -0.630 0.000 0.851 122 R HN 0.287 nan 8.270 nan 0.000 0.434 123 L N 0.570 121.507 121.223 -0.476 0.000 2.056 123 L HA 0.042 4.433 4.340 0.084 0.000 0.207 123 L C 2.179 178.692 176.870 -0.596 0.000 1.078 123 L CA 2.295 56.815 54.840 -0.534 0.000 0.749 123 L CB -1.017 40.676 42.059 -0.611 0.000 0.901 123 L HN 0.316 nan 8.230 nan 0.000 0.433 124 G N -0.094 108.439 108.800 -0.444 0.000 2.446 124 G HA2 -0.276 3.735 3.960 0.084 0.000 0.217 124 G HA3 -0.276 3.735 3.960 0.084 0.000 0.217 124 G C 1.644 176.453 174.900 -0.152 0.000 1.168 124 G CA 1.276 46.263 45.100 -0.190 0.000 0.771 124 G HN 0.480 nan 8.290 nan 0.000 0.551 125 I N 0.322 120.803 120.570 -0.148 0.000 2.163 125 I HA -0.257 3.964 4.170 0.084 0.000 0.243 125 I C 3.059 179.050 176.117 -0.209 0.000 1.085 125 I CA 1.442 62.673 61.300 -0.114 0.000 1.347 125 I CB -0.330 37.648 38.000 -0.038 0.000 1.044 125 I HN 0.238 nan 8.210 nan 0.000 0.408 126 Q N 0.053 119.711 119.800 -0.237 0.000 2.124 126 Q HA -0.159 4.231 4.340 0.084 0.000 0.202 126 Q C 2.210 178.063 176.000 -0.244 0.000 0.977 126 Q CA 1.177 56.831 55.803 -0.249 0.000 0.850 126 Q CB -0.028 28.569 28.738 -0.235 0.000 0.901 126 Q HN 0.381 nan 8.270 nan 0.000 0.429 127 R N -0.062 120.282 120.500 -0.261 0.000 2.254 127 R HA 0.106 4.496 4.340 0.084 0.000 0.195 127 R C 1.905 178.159 176.300 -0.077 0.000 0.957 127 R CA 0.611 56.599 56.100 -0.187 0.000 1.024 127 R CB 0.191 30.323 30.300 -0.279 0.000 0.952 127 R HN 0.452 nan 8.270 nan 0.000 0.484 128 M N 0.106 119.664 119.600 -0.070 0.000 2.337 128 M HA 0.212 4.743 4.480 0.084 0.000 0.256 128 M C 0.230 176.496 176.300 -0.058 0.000 1.075 128 M CA -0.032 55.262 55.300 -0.011 0.000 1.024 128 M CB 0.328 32.965 32.600 0.060 0.000 1.429 128 M HN -0.252 nan 8.290 nan 0.000 0.497 129 K N 1.298 121.610 120.400 -0.148 0.000 2.138 129 K HA 0.282 4.653 4.320 0.084 0.000 0.251 129 K C -0.358 176.150 176.600 -0.153 0.000 1.015 129 K CA 0.039 56.206 56.287 -0.200 0.000 0.917 129 K CB 0.148 32.309 32.500 -0.565 0.000 1.021 129 K HN 0.446 nan 8.250 nan 0.000 0.485 130 N N 0.162 118.810 118.700 -0.086 0.000 2.714 130 N HA -0.204 4.587 4.740 0.084 0.000 0.250 130 N C -0.672 174.820 175.510 -0.031 0.000 1.117 130 N CA 0.921 53.947 53.050 -0.040 0.000 0.719 130 N CB -0.652 37.797 38.487 -0.063 0.000 1.081 130 N HN 0.606 nan 8.380 nan 0.000 0.557 131 K N -0.445 119.941 120.400 -0.023 0.000 2.447 131 K HA 0.208 4.578 4.320 0.084 0.000 0.205 131 K C 1.183 177.781 176.600 -0.004 0.000 1.059 131 K CA 0.457 56.735 56.287 -0.015 0.000 1.065 131 K CB 0.913 33.403 32.500 -0.017 0.000 0.885 131 K HN 0.306 nan 8.250 nan 0.000 0.545 132 G N 1.857 110.658 108.800 0.002 0.000 2.203 132 G HA2 -0.281 3.730 3.960 0.084 0.000 0.263 132 G HA3 -0.281 3.730 3.960 0.084 0.000 0.263 132 G C 0.595 175.496 174.900 0.000 0.000 1.012 132 G CA 0.301 45.403 45.100 0.004 0.000 0.749 132 G HN 0.284 nan 8.290 nan 0.000 0.512 133 L N 0.013 121.236 121.223 0.000 0.000 2.492 133 L HA 0.320 4.711 4.340 0.084 0.000 0.223 133 L C 2.123 178.986 176.870 -0.011 0.000 1.132 133 L CA 0.594 55.432 54.840 -0.004 0.000 0.850 133 L CB -0.224 41.837 42.059 0.002 0.000 0.966 133 L HN 0.933 nan 8.230 nan 0.000 0.454 134 G N 1.261 110.058 108.800 -0.005 0.000 2.333 134 G HA2 -0.222 3.788 3.960 0.084 0.000 0.296 134 G HA3 -0.222 3.788 3.960 0.084 0.000 0.296 134 G C 0.296 175.186 174.900 -0.016 0.000 1.059 134 G CA 0.135 45.228 45.100 -0.012 0.000 1.050 134 G HN 0.499 nan 8.290 nan 0.000 0.508 135 A N -0.332 122.490 122.820 0.002 0.000 2.407 135 A HA 0.828 5.198 4.320 0.084 0.000 0.248 135 A C 0.769 178.358 177.584 0.009 0.000 1.082 135 A CA 0.754 52.797 52.037 0.010 0.000 0.785 135 A CB 1.198 20.213 19.000 0.026 0.000 1.020 135 A HN 1.820 nan 8.150 nan 0.000 0.489 136 S N 1.019 116.727 115.700 0.014 0.000 2.614 136 S HA 0.598 5.119 4.470 0.084 0.000 0.275 136 S C -1.098 173.528 174.600 0.042 0.000 1.161 136 S CA -0.512 57.694 58.200 0.010 0.000 0.969 136 S CB 0.400 63.582 63.200 -0.030 0.000 1.059 136 S HN 0.543 nan 8.310 nan 0.000 0.482 137 I N 5.239 125.837 120.570 0.047 0.000 2.355 137 I HA 0.472 4.693 4.170 0.084 0.000 0.288 137 I C -0.714 175.436 176.117 0.055 0.000 0.999 137 I CA -0.556 60.781 61.300 0.063 0.000 1.163 137 I CB 1.551 39.582 38.000 0.053 0.000 1.316 137 I HN 0.550 nan 8.210 nan 0.000 0.454 138 I N 6.374 126.984 120.570 0.067 0.000 2.330 138 I HA 0.250 4.470 4.170 0.084 0.000 0.286 138 I C -0.445 175.700 176.117 0.047 0.000 1.025 138 I CA -0.490 60.844 61.300 0.058 0.000 1.197 138 I CB 0.730 38.775 38.000 0.074 0.000 1.358 138 I HN 0.483 nan 8.210 nan 0.000 0.467 139 N N 7.769 126.485 118.700 0.028 0.000 2.437 139 N HA 0.310 5.101 4.740 0.084 0.000 0.243 139 N C -0.272 175.213 175.510 -0.042 0.000 1.041 139 N CA -0.485 52.567 53.050 0.002 0.000 0.940 139 N CB 1.001 39.484 38.487 -0.005 0.000 1.133 139 N HN 0.381 nan 8.380 nan 0.000 0.506 140 M N 0.766 120.347 119.600 -0.031 0.000 2.239 140 M HA 0.088 4.619 4.480 0.084 0.000 0.348 140 M C 1.088 177.319 176.300 -0.115 0.000 1.239 140 M CA 0.506 55.770 55.300 -0.060 0.000 1.114 140 M CB 0.365 32.955 32.600 -0.016 0.000 1.641 140 M HN 0.448 nan 8.290 nan 0.000 0.453 141 S N 1.375 116.959 115.700 -0.193 0.000 4.199 141 S HA 0.789 5.309 4.470 0.084 0.000 0.257 141 S C -0.717 173.834 174.600 -0.081 0.000 1.079 141 S CA -0.062 58.009 58.200 -0.215 0.000 1.498 141 S CB 1.451 64.400 63.200 -0.419 0.000 1.260 141 S HN 0.802 nan 8.310 nan 0.000 0.749 142 S N -1.075 114.667 115.700 0.071 0.000 2.611 142 S HA 0.300 4.821 4.470 0.084 0.000 0.270 142 S C 0.785 175.563 174.600 0.297 0.000 1.131 142 S CA -0.062 58.239 58.200 0.168 0.000 0.826 142 S CB 0.083 63.397 63.200 0.191 0.000 1.095 142 S HN 0.961 nan 8.310 nan 0.000 0.461 143 I N 0.549 121.197 120.570 0.129 0.000 2.381 143 I HA -0.051 4.169 4.170 0.084 0.000 0.255 143 I C 1.528 177.720 176.117 0.124 0.000 1.140 143 I CA 1.419 62.756 61.300 0.062 0.000 1.404 143 I CB -0.391 37.428 38.000 -0.301 0.000 1.075 143 I HN 0.489 nan 8.210 nan 0.000 0.433 144 E N 1.778 122.051 120.200 0.121 0.000 2.516 144 E HA -0.006 4.394 4.350 0.084 0.000 0.199 144 E C 2.071 178.737 176.600 0.109 0.000 1.069 144 E CA 0.937 57.429 56.400 0.153 0.000 0.876 144 E CB -0.131 29.757 29.700 0.313 0.000 0.843 144 E HN 0.736 nan 8.360 nan 0.000 0.530 145 G N -1.088 107.788 108.800 0.125 0.000 3.042 145 G HA2 0.010 4.021 3.960 0.084 0.000 0.212 145 G HA3 0.010 4.021 3.960 0.084 0.000 0.212 145 G C 0.996 175.782 174.900 -0.190 0.000 1.166 145 G CA -0.185 44.912 45.100 -0.005 0.000 0.767 145 G HN 0.125 nan 8.290 nan 0.000 0.546 146 F N -0.118 119.824 119.950 -0.014 0.000 2.514 146 F HA 0.289 4.787 4.527 -0.047 0.000 0.281 146 F C 0.927 176.728 175.800 0.002 0.000 1.060 146 F CA -0.002 57.974 58.000 -0.041 0.000 1.397 146 F CB 0.597 39.548 39.000 -0.083 0.000 1.129 146 F HN 0.011 nan 8.300 nan 0.000 0.620 147 V N -1.688 118.355 119.914 0.215 0.000 2.864 147 V HA 0.909 5.080 4.120 0.084 0.000 0.314 147 V C 0.179 176.354 176.094 0.135 0.000 1.073 147 V CA -1.005 61.394 62.300 0.165 0.000 0.956 147 V CB 0.875 32.818 31.823 0.198 0.000 1.023 147 V HN 0.107 nan 8.190 nan 0.000 0.435 148 G N 0.668 109.539 108.800 0.119 0.000 2.537 148 G HA2 0.493 4.503 3.960 0.084 0.000 0.273 148 G HA3 0.493 4.503 3.960 0.084 0.000 0.273 148 G C -1.080 173.901 174.900 0.134 0.000 1.189 148 G CA -0.117 45.052 45.100 0.115 0.000 0.881 148 G HN 0.971 nan 8.290 nan 0.000 0.535 149 D N 0.247 120.725 120.400 0.131 0.000 2.896 149 D HA 0.274 4.965 4.640 0.084 0.000 0.241 149 D C -1.642 174.723 176.300 0.108 0.000 1.188 149 D CA -1.626 52.453 54.000 0.131 0.000 0.879 149 D CB 2.846 43.730 40.800 0.140 0.000 1.553 149 D HN 0.094 nan 8.370 nan 0.000 0.515 150 P HA -0.042 nan 4.420 nan 0.000 0.222 150 P C 0.643 177.986 177.300 0.072 0.000 1.147 150 P CA 0.522 63.666 63.100 0.074 0.000 0.790 150 P CB 0.461 32.198 31.700 0.062 0.000 0.780 151 S N -0.762 114.982 115.700 0.074 0.000 2.574 151 S HA 0.310 4.831 4.470 0.084 0.000 0.242 151 S C 0.768 175.410 174.600 0.070 0.000 0.982 151 S CA -0.241 57.998 58.200 0.064 0.000 0.977 151 S CB -0.181 63.048 63.200 0.048 0.000 0.814 151 S HN 0.102 nan 8.310 nan 0.000 0.464 152 L N 0.809 122.090 121.223 0.097 0.000 3.193 152 L HA 0.343 4.734 4.340 0.084 0.000 0.305 152 L C 1.710 178.691 176.870 0.184 0.000 1.299 152 L CA -0.366 54.550 54.840 0.126 0.000 0.904 152 L CB 0.277 42.407 42.059 0.118 0.000 1.331 152 L HN 0.361 nan 8.230 nan 0.000 0.588 153 G N 0.488 109.388 108.800 0.166 0.000 2.459 153 G HA2 -0.286 3.724 3.960 0.084 0.000 0.217 153 G HA3 -0.286 3.724 3.960 0.084 0.000 0.217 153 G C 1.604 176.661 174.900 0.262 0.000 1.183 153 G CA 1.134 46.348 45.100 0.190 0.000 0.776 153 G HN 0.492 nan 8.290 nan 0.000 0.552 154 A N -0.350 122.651 122.820 0.302 0.000 1.902 154 A HA -0.009 4.362 4.320 0.084 0.000 0.217 154 A C 2.227 179.878 177.584 0.112 0.000 1.181 154 A CA 1.701 53.900 52.037 0.269 0.000 0.623 154 A CB -0.685 18.468 19.000 0.254 0.000 0.818 154 A HN 0.457 nan 8.150 nan 0.000 0.443 155 Y N 1.132 121.453 120.300 0.035 0.000 2.128 155 Y HA -0.277 4.323 4.550 0.084 0.000 0.284 155 Y C 2.194 178.100 175.900 0.010 0.000 1.154 155 Y CA 2.253 60.358 58.100 0.007 0.000 1.149 155 Y CB -0.579 37.898 38.460 0.028 0.000 0.976 155 Y HN 0.475 nan 8.280 nan 0.000 0.505 156 N N -0.306 118.500 118.700 0.176 0.000 2.069 156 N HA -0.251 4.540 4.740 0.084 0.000 0.191 156 N C 2.011 177.527 175.510 0.010 0.000 1.031 156 N CA 1.229 54.333 53.050 0.090 0.000 0.852 156 N CB -0.413 38.152 38.487 0.131 0.000 1.018 156 N HN 0.467 nan 8.380 nan 0.000 0.423 157 A N 0.846 123.692 122.820 0.044 0.000 1.873 157 A HA -0.240 4.131 4.320 0.084 0.000 0.218 157 A C 2.320 179.839 177.584 -0.110 0.000 1.193 157 A CA 2.275 54.319 52.037 0.012 0.000 0.629 157 A CB -1.086 17.972 19.000 0.096 0.000 0.826 157 A HN 0.462 nan 8.150 nan 0.000 0.447 158 S N -0.620 114.963 115.700 -0.195 0.000 2.382 158 S HA -0.153 4.368 4.470 0.084 0.000 0.228 158 S C 1.850 176.311 174.600 -0.232 0.000 1.027 158 S CA 1.430 59.481 58.200 -0.248 0.000 0.991 158 S CB -0.230 62.792 63.200 -0.297 0.000 0.823 158 S HN 0.451 nan 8.310 nan 0.000 0.469 159 K N 1.388 121.630 120.400 -0.263 0.000 2.116 159 K HA 0.161 4.532 4.320 0.084 0.000 0.203 159 K C 2.414 178.939 176.600 -0.125 0.000 1.052 159 K CA 1.169 57.323 56.287 -0.221 0.000 0.952 159 K CB -1.332 31.015 32.500 -0.254 0.000 0.729 159 K HN 0.524 nan 8.250 nan 0.000 0.446 160 G N 1.325 110.061 108.800 -0.107 0.000 2.422 160 G HA2 -0.220 3.790 3.960 0.084 0.000 0.218 160 G HA3 -0.220 3.790 3.960 0.084 0.000 0.218 160 G C 1.705 176.548 174.900 -0.095 0.000 1.146 160 G CA 1.133 46.173 45.100 -0.100 0.000 0.769 160 G HN 0.355 nan 8.290 nan 0.000 0.547 161 A N 0.250 123.011 122.820 -0.098 0.000 1.877 161 A HA 0.054 4.425 4.320 0.084 0.000 0.216 161 A C 2.603 180.134 177.584 -0.088 0.000 1.186 161 A CA 1.848 53.827 52.037 -0.096 0.000 0.620 161 A CB -0.744 18.184 19.000 -0.119 0.000 0.822 161 A HN 0.251 nan 8.150 nan 0.000 0.443 162 V N 0.225 120.080 119.914 -0.097 0.000 2.343 162 V HA -0.279 3.891 4.120 0.084 0.000 0.247 162 V C 2.650 178.716 176.094 -0.047 0.000 1.051 162 V CA 2.326 64.581 62.300 -0.075 0.000 1.036 162 V CB -0.866 30.899 31.823 -0.096 0.000 0.654 162 V HN 0.679 nan 8.190 nan 0.000 0.451 163 R N -0.025 120.449 120.500 -0.044 0.000 2.094 163 R HA -0.181 4.210 4.340 0.084 0.000 0.239 163 R C 2.157 178.436 176.300 -0.033 0.000 1.137 163 R CA 2.102 58.195 56.100 -0.013 0.000 0.943 163 R CB -0.159 30.094 30.300 -0.079 0.000 0.850 163 R HN 0.387 nan 8.270 nan 0.000 0.433 164 I N 0.997 121.532 120.570 -0.058 0.000 2.480 164 I HA -0.157 4.063 4.170 0.084 0.000 0.251 164 I C 2.488 178.585 176.117 -0.033 0.000 1.124 164 I CA 0.772 62.042 61.300 -0.050 0.000 1.444 164 I CB -1.131 36.833 38.000 -0.061 0.000 1.098 164 I HN 0.364 nan 8.210 nan 0.000 0.428 165 M N 1.182 120.761 119.600 -0.035 0.000 2.106 165 M HA -0.184 4.346 4.480 0.084 0.000 0.259 165 M C 2.220 178.520 176.300 0.000 0.000 1.068 165 M CA 2.121 57.409 55.300 -0.020 0.000 1.100 165 M CB -0.903 31.684 32.600 -0.022 0.000 1.351 165 M HN -0.025 nan 8.290 nan 0.000 0.404 166 S N 0.588 116.289 115.700 0.002 0.000 2.382 166 S HA -0.115 4.406 4.470 0.084 0.000 0.228 166 S C 1.840 176.453 174.600 0.020 0.000 1.027 166 S CA 1.696 59.906 58.200 0.018 0.000 0.991 166 S CB -0.374 62.842 63.200 0.027 0.000 0.823 166 S HN 0.595 nan 8.310 nan 0.000 0.469 167 K N 1.030 121.436 120.400 0.011 0.000 2.057 167 K HA -0.055 4.315 4.320 0.084 0.000 0.207 167 K C 2.531 179.130 176.600 -0.002 0.000 1.049 167 K CA 1.311 57.601 56.287 0.005 0.000 0.931 167 K CB -0.376 32.120 32.500 -0.007 0.000 0.714 167 K HN 0.256 nan 8.250 nan 0.000 0.440 168 S N 0.865 116.563 115.700 -0.005 0.000 2.359 168 S HA -0.219 4.301 4.470 0.084 0.000 0.223 168 S C 2.129 176.730 174.600 0.001 0.000 1.039 168 S CA 1.500 59.697 58.200 -0.005 0.000 1.042 168 S CB -0.278 62.920 63.200 -0.004 0.000 0.915 168 S HN 0.384 nan 8.310 nan 0.000 0.439 169 A N 1.474 124.303 122.820 0.015 0.000 1.902 169 A HA 0.163 4.534 4.320 0.084 0.000 0.217 169 A C 2.515 180.110 177.584 0.018 0.000 1.181 169 A CA 2.034 54.086 52.037 0.024 0.000 0.623 169 A CB -1.508 17.511 19.000 0.031 0.000 0.818 169 A HN 0.830 nan 8.150 nan 0.000 0.443 170 A N -0.220 122.609 122.820 0.015 0.000 1.883 170 A HA -0.116 4.254 4.320 0.084 0.000 0.217 170 A C 2.209 179.786 177.584 -0.012 0.000 1.186 170 A CA 1.672 53.715 52.037 0.011 0.000 0.624 170 A CB -0.673 18.336 19.000 0.015 0.000 0.822 170 A HN 0.487 nan 8.150 nan 0.000 0.444 171 L N -0.953 120.258 121.223 -0.021 0.000 2.017 171 L HA -0.201 4.189 4.340 0.084 0.000 0.208 171 L C 2.455 179.286 176.870 -0.064 0.000 1.073 171 L CA 1.857 56.674 54.840 -0.039 0.000 0.745 171 L CB -0.611 41.427 42.059 -0.034 0.000 0.894 171 L HN 0.459 nan 8.230 nan 0.000 0.432 172 D N -0.681 119.680 120.400 -0.065 0.000 2.117 172 D HA -0.193 4.498 4.640 0.084 0.000 0.197 172 D C 2.222 178.386 176.300 -0.227 0.000 0.987 172 D CA 1.330 55.258 54.000 -0.121 0.000 0.829 172 D CB 0.020 40.775 40.800 -0.074 0.000 0.961 172 D HN 0.303 nan 8.370 nan 0.000 0.460 173 C N 0.167 119.392 119.300 -0.126 0.000 2.425 173 C HA 0.059 4.570 4.460 0.084 0.000 0.277 173 C C 2.860 177.781 174.990 -0.115 0.000 1.280 173 C CA 0.813 59.770 59.018 -0.103 0.000 1.744 173 C CB -1.228 26.570 27.740 0.097 0.000 1.989 173 C HN 0.471 nan 8.230 nan 0.000 0.491 174 A N 0.478 123.254 122.820 -0.074 0.000 1.855 174 A HA -0.081 4.290 4.320 0.084 0.000 0.215 174 A C 2.089 179.625 177.584 -0.079 0.000 1.191 174 A CA 1.399 53.405 52.037 -0.051 0.000 0.613 174 A CB -0.655 18.322 19.000 -0.039 0.000 0.829 174 A HN 0.585 nan 8.150 nan 0.000 0.442 175 L N -0.884 120.273 121.223 -0.110 0.000 2.131 175 L HA -0.154 4.237 4.340 0.084 0.000 0.210 175 L C 2.006 178.786 176.870 -0.151 0.000 1.092 175 L CA 1.453 56.228 54.840 -0.108 0.000 0.759 175 L CB -0.292 41.705 42.059 -0.103 0.000 0.903 175 L HN 0.320 nan 8.230 nan 0.000 0.435 176 K N -0.606 119.623 120.400 -0.284 0.000 2.417 176 K HA 0.025 4.395 4.320 0.084 0.000 0.196 176 K C -0.425 176.053 176.600 -0.205 0.000 1.023 176 K CA -0.029 56.037 56.287 -0.368 0.000 1.122 176 K CB 0.291 32.273 32.500 -0.863 0.000 0.850 176 K HN 0.113 nan 8.250 nan 0.000 0.521 177 D N -0.057 120.288 120.400 -0.091 0.000 2.772 177 D HA -0.232 4.459 4.640 0.084 0.000 0.233 177 D C 0.015 176.411 176.300 0.160 0.000 1.143 177 D CA 0.936 54.957 54.000 0.035 0.000 0.700 177 D CB -1.663 39.161 40.800 0.041 0.000 1.076 177 D HN 0.505 nan 8.370 nan 0.000 0.430 178 Y N -0.220 120.081 120.300 0.002 0.000 2.561 178 Y HA -0.111 4.490 4.550 0.084 0.000 0.291 178 Y C 1.408 177.308 175.900 0.000 0.000 1.141 178 Y CA 0.266 58.364 58.100 -0.002 0.000 1.303 178 Y CB 0.351 38.807 38.460 -0.008 0.000 1.015 178 Y HN 0.057 nan 8.280 nan 0.000 0.547 179 D N 0.398 120.889 120.400 0.153 0.000 2.800 179 D HA -0.167 4.524 4.640 0.084 0.000 0.232 179 D C -1.522 174.823 176.300 0.074 0.000 1.137 179 D CA 0.341 54.392 54.000 0.085 0.000 0.718 179 D CB -1.203 39.630 40.800 0.056 0.000 1.084 179 D HN -0.022 nan 8.370 nan 0.000 0.432 180 V N 1.139 121.114 119.914 0.101 0.000 2.577 180 V HA 0.540 4.710 4.120 0.084 0.000 0.303 180 V C 0.584 176.716 176.094 0.065 0.000 1.042 180 V CA -0.803 61.544 62.300 0.078 0.000 0.872 180 V CB 1.997 33.879 31.823 0.097 0.000 0.998 180 V HN 0.104 nan 8.190 nan 0.000 0.423 181 R N 2.626 123.149 120.500 0.039 0.000 2.598 181 R HA 0.877 5.267 4.340 0.084 0.000 0.279 181 R C -1.379 174.941 176.300 0.033 0.000 0.984 181 R CA -0.742 55.375 56.100 0.028 0.000 0.999 181 R CB 2.279 32.583 30.300 0.007 0.000 1.114 181 R HN 0.505 nan 8.270 nan 0.000 0.493 182 V N 2.539 122.478 119.914 0.040 0.000 2.623 182 V HA 0.418 4.589 4.120 0.084 0.000 0.304 182 V C -0.632 175.507 176.094 0.076 0.000 1.054 182 V CA -0.933 61.397 62.300 0.049 0.000 0.882 182 V CB 1.771 33.619 31.823 0.042 0.000 1.002 182 V HN 0.795 nan 8.190 nan 0.000 0.424 183 N N 1.484 120.241 118.700 0.095 0.000 2.525 183 N HA 0.659 5.450 4.740 0.084 0.000 0.270 183 N C -0.809 174.797 175.510 0.161 0.000 1.321 183 N CA -0.534 52.624 53.050 0.180 0.000 0.797 183 N CB 2.888 41.518 38.487 0.238 0.000 1.529 183 N HN 0.765 nan 8.380 nan 0.000 0.491 184 T N -2.262 112.435 114.554 0.238 0.000 2.885 184 T HA 0.673 5.074 4.350 0.084 0.000 0.285 184 T C -0.343 174.457 174.700 0.167 0.000 1.019 184 T CA -0.609 61.553 62.100 0.103 0.000 1.010 184 T CB 1.377 70.257 68.868 0.020 0.000 1.022 184 T HN 0.103 nan 8.240 nan 0.000 0.466 185 V N 2.426 122.308 119.914 -0.053 0.000 2.555 185 V HA 0.442 4.612 4.120 0.084 0.000 0.302 185 V C -0.951 175.037 176.094 -0.177 0.000 1.038 185 V CA -0.882 61.451 62.300 0.056 0.000 0.887 185 V CB 1.426 33.299 31.823 0.084 0.000 0.991 185 V HN 1.036 nan 8.190 nan 0.000 0.434 186 H N 4.028 123.202 119.070 0.173 0.000 2.675 186 H HA 0.404 5.029 4.556 0.114 0.000 0.258 186 H C -2.761 172.612 175.328 0.075 0.000 1.271 186 H CA -1.858 54.276 56.048 0.142 0.000 1.462 186 H CB 0.987 30.891 29.762 0.236 0.000 1.467 186 H HN 0.431 nan 8.280 nan 0.000 0.501 187 P HA 0.090 nan 4.420 nan 0.000 0.271 187 P C 0.918 178.208 177.300 -0.016 0.000 1.216 187 P CA -0.011 63.125 63.100 0.061 0.000 0.776 187 P CB 1.217 32.950 31.700 0.055 0.000 0.881 188 G N 1.493 110.252 108.800 -0.069 0.000 2.494 188 G HA2 0.206 4.216 3.960 0.084 0.000 0.270 188 G HA3 0.206 4.216 3.960 0.084 0.000 0.270 188 G C -0.788 174.026 174.900 -0.144 0.000 1.423 188 G CA -0.577 44.376 45.100 -0.245 0.000 1.055 188 G HN 0.391 nan 8.290 nan 0.000 0.536 189 Y N -0.646 119.633 120.300 -0.034 0.000 2.497 189 Y HA 0.307 4.912 4.550 0.092 0.000 0.334 189 Y C 0.514 176.427 175.900 0.022 0.000 1.199 189 Y CA -0.216 57.880 58.100 -0.006 0.000 1.425 189 Y CB 0.710 39.179 38.460 0.015 0.000 1.291 189 Y HN -0.066 nan 8.280 nan 0.000 0.562 190 I N 3.402 124.092 120.570 0.200 0.000 2.534 190 I HA 0.156 4.377 4.170 0.084 0.000 0.288 190 I C -0.346 175.829 176.117 0.097 0.000 1.077 190 I CA -1.389 59.987 61.300 0.127 0.000 1.051 190 I CB 1.832 39.887 38.000 0.092 0.000 1.234 190 I HN 0.576 nan 8.210 nan 0.000 0.425 191 K N 5.033 125.485 120.400 0.087 0.000 2.416 191 K HA 0.386 4.756 4.320 0.084 0.000 0.283 191 K C -0.174 176.451 176.600 0.041 0.000 1.037 191 K CA 0.258 56.580 56.287 0.058 0.000 0.995 191 K CB 0.586 33.122 32.500 0.060 0.000 0.938 191 K HN 0.877 nan 8.250 nan 0.000 0.475 192 T N 1.012 115.582 114.554 0.027 0.000 2.841 192 T HA 0.327 4.727 4.350 0.084 0.000 0.296 192 T C -2.334 172.371 174.700 0.008 0.000 1.166 192 T CA -1.728 60.383 62.100 0.017 0.000 1.007 192 T CB 1.610 70.489 68.868 0.017 0.000 1.253 192 T HN 0.247 nan 8.240 nan 0.000 0.511 193 P HA -0.022 nan 4.420 nan 0.000 0.216 193 P C 1.689 178.987 177.300 -0.003 0.000 1.150 193 P CA 0.977 64.076 63.100 -0.002 0.000 0.843 193 P CB -0.061 31.636 31.700 -0.005 0.000 0.787 194 L N -1.456 119.766 121.223 -0.001 0.000 2.046 194 L HA -0.144 4.247 4.340 0.084 0.000 0.208 194 L C 2.346 179.212 176.870 -0.007 0.000 1.077 194 L CA 1.278 56.116 54.840 -0.003 0.000 0.747 194 L CB -1.032 41.028 42.059 0.002 0.000 0.896 194 L HN -0.126 nan 8.230 nan 0.000 0.432 195 V N -0.237 119.674 119.914 -0.005 0.000 2.407 195 V HA -0.286 3.884 4.120 0.084 0.000 0.248 195 V C 2.002 178.085 176.094 -0.017 0.000 1.055 195 V CA 1.802 64.092 62.300 -0.015 0.000 1.049 195 V CB -0.544 31.273 31.823 -0.010 0.000 0.662 195 V HN 0.440 nan 8.190 nan 0.000 0.455 196 D N 0.074 120.469 120.400 -0.009 0.000 2.218 196 D HA -0.135 4.556 4.640 0.084 0.000 0.204 196 D C 1.622 177.915 176.300 -0.012 0.000 0.976 196 D CA 1.112 55.107 54.000 -0.009 0.000 0.853 196 D CB -0.261 40.536 40.800 -0.005 0.000 0.939 196 D HN 0.443 nan 8.370 nan 0.000 0.481 197 D N -0.233 120.160 120.400 -0.013 0.000 2.340 197 D HA 0.041 4.732 4.640 0.084 0.000 0.220 197 D C 0.380 176.670 176.300 -0.016 0.000 1.039 197 D CA 0.108 54.100 54.000 -0.013 0.000 0.866 197 D CB 0.386 41.179 40.800 -0.012 0.000 0.913 197 D HN 0.233 nan 8.370 nan 0.000 0.523 198 L N 2.291 123.502 121.223 -0.020 0.000 2.287 198 L HA 0.320 4.711 4.340 0.084 0.000 0.280 198 L C -2.306 174.548 176.870 -0.027 0.000 1.055 198 L CA -1.833 52.992 54.840 -0.025 0.000 0.863 198 L CB 0.978 43.017 42.059 -0.034 0.000 1.245 198 L HN -0.402 nan 8.230 nan 0.000 0.432 199 P HA 0.064 nan 4.420 nan 0.000 0.263 199 P C 0.978 178.263 177.300 -0.025 0.000 1.195 199 P CA 0.656 63.744 63.100 -0.020 0.000 0.762 199 P CB 0.904 32.595 31.700 -0.015 0.000 0.799 200 G N 2.865 111.649 108.800 -0.027 0.000 2.225 200 G HA2 -0.336 3.674 3.960 0.084 0.000 0.254 200 G HA3 -0.336 3.674 3.960 0.084 0.000 0.254 200 G C 1.157 176.027 174.900 -0.050 0.000 0.988 200 G CA 0.451 45.533 45.100 -0.031 0.000 0.625 200 G HN 0.662 nan 8.290 nan 0.000 0.527 201 A N 0.434 123.216 122.820 -0.063 0.000 1.873 201 A HA 0.189 4.559 4.320 0.084 0.000 0.215 201 A C 1.977 179.479 177.584 -0.138 0.000 1.186 201 A CA 2.347 54.320 52.037 -0.107 0.000 0.616 201 A CB -0.471 18.466 19.000 -0.105 0.000 0.823 201 A HN 0.778 nan 8.150 nan 0.000 0.442 202 E N -0.162 119.984 120.200 -0.091 0.000 2.085 202 E HA -0.278 4.123 4.350 0.084 0.000 0.194 202 E C 2.006 178.573 176.600 -0.054 0.000 0.994 202 E CA 1.544 57.901 56.400 -0.072 0.000 0.801 202 E CB -0.196 29.491 29.700 -0.022 0.000 0.743 202 E HN 0.745 nan 8.360 nan 0.000 0.453 203 E N -0.129 120.048 120.200 -0.038 0.000 2.051 203 E HA -0.224 4.176 4.350 0.084 0.000 0.192 203 E C 1.977 178.560 176.600 -0.029 0.000 0.991 203 E CA 1.120 57.508 56.400 -0.019 0.000 0.799 203 E CB -0.212 29.480 29.700 -0.013 0.000 0.748 203 E HN 0.355 nan 8.360 nan 0.000 0.449 204 A N 1.002 123.790 122.820 -0.054 0.000 1.908 204 A HA -0.175 4.195 4.320 0.084 0.000 0.218 204 A C 2.106 179.660 177.584 -0.050 0.000 1.181 204 A CA 1.722 53.730 52.037 -0.049 0.000 0.627 204 A CB -0.367 18.596 19.000 -0.062 0.000 0.818 204 A HN 0.311 nan 8.150 nan 0.000 0.445 205 M N 0.163 119.676 119.600 -0.146 0.000 2.619 205 M HA 0.068 4.598 4.480 0.084 0.000 0.251 205 M C 1.493 177.835 176.300 0.071 0.000 1.106 205 M CA 0.812 56.031 55.300 -0.135 0.000 1.086 205 M CB -1.025 31.016 32.600 -0.931 0.000 1.465 205 M HN 0.327 nan 8.290 nan 0.000 0.506 206 S N -0.290 115.428 115.700 0.029 0.000 2.548 206 S HA 0.080 4.601 4.470 0.084 0.000 0.215 206 S C 0.844 175.473 174.600 0.048 0.000 0.976 206 S CA -0.069 58.166 58.200 0.059 0.000 0.908 206 S CB 0.178 63.412 63.200 0.058 0.000 0.781 206 S HN 0.425 nan 8.310 nan 0.000 0.519 207 Q N 1.644 121.466 119.800 0.036 0.000 2.395 207 Q HA 0.160 4.551 4.340 0.084 0.000 0.271 207 Q C 1.031 177.041 176.000 0.017 0.000 1.026 207 Q CA 0.122 55.939 55.803 0.023 0.000 0.900 207 Q CB 0.320 29.067 28.738 0.015 0.000 1.266 207 Q HN 0.149 nan 8.270 nan 0.000 0.430 208 R N 0.960 121.462 120.500 0.003 0.000 2.152 208 R HA -0.085 4.305 4.340 0.084 0.000 0.232 208 R C 1.869 178.144 176.300 -0.041 0.000 1.117 208 R CA 1.558 57.651 56.100 -0.012 0.000 0.981 208 R CB -0.980 29.314 30.300 -0.009 0.000 0.870 208 R HN 0.811 nan 8.270 nan 0.000 0.451 209 T N -1.161 113.368 114.554 -0.041 0.000 3.051 209 T HA 0.014 4.414 4.350 0.084 0.000 0.269 209 T C 1.513 176.134 174.700 -0.132 0.000 1.127 209 T CA 0.723 62.780 62.100 -0.071 0.000 1.107 209 T CB 0.178 69.020 68.868 -0.043 0.000 0.898 209 T HN 0.003 nan 8.240 nan 0.000 0.517 210 K N 1.169 121.515 120.400 -0.090 0.000 2.290 210 K HA 0.218 4.588 4.320 0.084 0.000 0.225 210 K C 0.593 177.112 176.600 -0.134 0.000 1.060 210 K CA 0.704 56.916 56.287 -0.125 0.000 0.903 210 K CB -0.353 32.264 32.500 0.194 0.000 1.158 210 K HN 0.210 nan 8.250 nan 0.000 0.460 211 T N 4.240 118.843 114.554 0.083 0.000 2.801 211 T HA 0.245 4.646 4.350 0.084 0.000 0.306 211 T C -2.259 172.438 174.700 -0.005 0.000 1.020 211 T CA -1.504 60.649 62.100 0.088 0.000 0.948 211 T CB 1.927 70.894 68.868 0.165 0.000 0.962 211 T HN -0.103 nan 8.240 nan 0.000 0.465 212 P HA 0.009 nan 4.420 nan 0.000 0.220 212 P C 1.491 178.773 177.300 -0.030 0.000 1.148 212 P CA 0.924 64.003 63.100 -0.035 0.000 0.803 212 P CB 0.029 31.705 31.700 -0.040 0.000 0.782 213 M N -2.328 117.232 119.600 -0.066 0.000 2.549 213 M HA 0.043 4.574 4.480 0.084 0.000 0.260 213 M C 1.265 177.538 176.300 -0.046 0.000 1.076 213 M CA 1.370 56.618 55.300 -0.087 0.000 1.090 213 M CB -0.805 31.641 32.600 -0.256 0.000 1.418 213 M HN 0.091 nan 8.290 nan 0.000 0.486 214 G N 1.451 110.226 108.800 -0.043 0.000 2.143 214 G HA2 -0.239 3.771 3.960 0.084 0.000 0.249 214 G HA3 -0.239 3.771 3.960 0.084 0.000 0.249 214 G C 0.019 174.984 174.900 0.107 0.000 0.981 214 G CA 0.560 45.686 45.100 0.043 0.000 0.665 214 G HN 0.728 nan 8.290 nan 0.000 0.528 215 H N -1.730 117.379 119.070 0.066 0.000 2.981 215 H HA 0.650 5.258 4.556 0.086 0.000 0.327 215 H C -0.040 175.346 175.328 0.098 0.000 1.342 215 H CA -0.685 55.402 56.048 0.066 0.000 1.123 215 H CB 1.076 30.868 29.762 0.050 0.000 1.851 215 H HN 0.648 nan 8.280 nan 0.000 0.531 216 I N -0.542 120.134 120.570 0.177 0.000 3.062 216 I HA 0.768 4.989 4.170 0.084 0.000 0.316 216 I C 0.547 176.810 176.117 0.243 0.000 1.041 216 I CA -0.793 60.602 61.300 0.159 0.000 1.069 216 I CB 1.506 39.611 38.000 0.174 0.000 1.300 216 I HN 0.656 nan 8.210 nan 0.000 0.518 217 G N 1.355 110.260 108.800 0.176 0.000 2.510 217 G HA2 0.556 4.567 3.960 0.084 0.000 0.280 217 G HA3 0.556 4.567 3.960 0.084 0.000 0.280 217 G C -1.009 173.976 174.900 0.142 0.000 1.386 217 G CA -0.546 44.657 45.100 0.173 0.000 1.047 217 G HN 0.933 nan 8.290 nan 0.000 0.527 218 E N -1.470 118.799 120.200 0.115 0.000 2.408 218 E HA 0.398 4.798 4.350 0.084 0.000 0.275 218 E C -2.540 174.095 176.600 0.058 0.000 0.935 218 E CA -1.798 54.650 56.400 0.080 0.000 0.775 218 E CB 2.379 32.123 29.700 0.073 0.000 1.277 218 E HN 0.073 nan 8.360 nan 0.000 0.455 219 P HA -0.205 nan 4.420 nan 0.000 0.216 219 P C 0.659 177.941 177.300 -0.030 0.000 1.154 219 P CA 1.298 64.398 63.100 0.002 0.000 0.865 219 P CB 0.077 31.769 31.700 -0.014 0.000 0.789 220 N N -0.779 117.893 118.700 -0.046 0.000 2.289 220 N HA -0.134 4.657 4.740 0.084 0.000 0.184 220 N C 1.194 176.676 175.510 -0.046 0.000 1.016 220 N CA 1.018 53.977 53.050 -0.151 0.000 0.872 220 N CB -0.857 37.542 38.487 -0.147 0.000 0.973 220 N HN 0.211 nan 8.380 nan 0.000 0.433 221 D N 0.622 121.075 120.400 0.090 0.000 2.149 221 D HA -0.111 4.580 4.640 0.084 0.000 0.198 221 D C 1.772 178.150 176.300 0.130 0.000 0.990 221 D CA 0.691 54.788 54.000 0.161 0.000 0.839 221 D CB 0.067 40.949 40.800 0.137 0.000 0.948 221 D HN 0.239 nan 8.370 nan 0.000 0.460 222 I N 0.850 121.460 120.570 0.066 0.000 2.480 222 I HA -0.031 4.190 4.170 0.084 0.000 0.251 222 I C 2.510 178.644 176.117 0.029 0.000 1.124 222 I CA 0.250 61.585 61.300 0.058 0.000 1.444 222 I CB -1.391 36.631 38.000 0.037 0.000 1.098 222 I HN -0.156 nan 8.210 nan 0.000 0.428 223 A N 0.627 123.412 122.820 -0.058 0.000 1.883 223 A HA -0.245 4.125 4.320 0.084 0.000 0.217 223 A C 2.281 179.865 177.584 -0.001 0.000 1.186 223 A CA 1.627 53.596 52.037 -0.114 0.000 0.624 223 A CB -1.151 17.686 19.000 -0.272 0.000 0.822 223 A HN 0.423 nan 8.150 nan 0.000 0.444 224 Y N -1.512 118.850 120.300 0.102 0.000 2.242 224 Y HA -0.129 4.471 4.550 0.082 0.000 0.291 224 Y C 2.251 178.229 175.900 0.130 0.000 1.137 224 Y CA 0.865 59.032 58.100 0.112 0.000 1.181 224 Y CB -0.176 38.332 38.460 0.080 0.000 0.989 224 Y HN 0.368 nan 8.280 nan 0.000 0.527 225 I N -0.577 120.153 120.570 0.267 0.000 2.394 225 I HA -0.267 3.953 4.170 0.084 0.000 0.251 225 I C 2.009 178.248 176.117 0.204 0.000 1.136 225 I CA 1.070 62.498 61.300 0.214 0.000 1.425 225 I CB -0.539 37.570 38.000 0.182 0.000 1.079 225 I HN 0.243 nan 8.210 nan 0.000 0.425 226 C N -0.794 118.625 119.300 0.198 0.000 2.440 226 C HA -0.101 4.409 4.460 0.084 0.000 0.278 226 C C 2.817 178.014 174.990 0.344 0.000 1.295 226 C CA 0.873 60.037 59.018 0.243 0.000 1.738 226 C CB -1.000 26.860 27.740 0.200 0.000 1.987 226 C HN 0.413 nan 8.230 nan 0.000 0.492 227 V N 0.194 120.324 119.914 0.361 0.000 2.287 227 V HA -0.276 3.895 4.120 0.084 0.000 0.248 227 V C 2.148 178.278 176.094 0.061 0.000 1.053 227 V CA 2.482 64.882 62.300 0.168 0.000 1.027 227 V CB -1.008 30.942 31.823 0.212 0.000 0.646 227 V HN 0.623 nan 8.190 nan 0.000 0.447 228 Y N 0.676 120.991 120.300 0.026 0.000 2.081 228 Y HA -0.255 4.344 4.550 0.081 0.000 0.280 228 Y C 2.187 178.034 175.900 -0.088 0.000 1.163 228 Y CA 1.852 59.933 58.100 -0.031 0.000 1.135 228 Y CB -0.404 38.040 38.460 -0.027 0.000 0.970 228 Y HN 0.160 nan 8.280 nan 0.000 0.498 229 L N -0.237 120.831 121.223 -0.259 0.000 2.141 229 L HA -0.144 4.247 4.340 0.084 0.000 0.209 229 L C 2.712 179.433 176.870 -0.247 0.000 1.094 229 L CA 0.984 55.600 54.840 -0.373 0.000 0.763 229 L CB -0.822 41.097 42.059 -0.233 0.000 0.908 229 L HN 0.382 nan 8.230 nan 0.000 0.437 230 A N -1.080 121.639 122.820 -0.168 0.000 2.016 230 A HA -0.059 4.311 4.320 0.084 0.000 0.217 230 A C 1.614 179.057 177.584 -0.235 0.000 1.162 230 A CA 0.641 52.558 52.037 -0.199 0.000 0.662 230 A CB -0.227 18.550 19.000 -0.372 0.000 0.812 230 A HN 0.318 nan 8.150 nan 0.000 0.450 231 S N -0.514 115.036 115.700 -0.250 0.000 2.593 231 S HA 0.094 4.615 4.470 0.084 0.000 0.269 231 S C 0.791 175.280 174.600 -0.186 0.000 1.334 231 S CA -0.172 57.907 58.200 -0.202 0.000 1.015 231 S CB 0.148 63.254 63.200 -0.156 0.000 0.912 231 S HN 0.552 nan 8.310 nan 0.000 0.541 232 N N 1.501 120.127 118.700 -0.124 0.000 2.573 232 N HA -0.046 4.745 4.740 0.084 0.000 0.187 232 N C 1.197 176.658 175.510 -0.082 0.000 1.107 232 N CA 0.447 53.443 53.050 -0.090 0.000 0.918 232 N CB 0.023 38.477 38.487 -0.055 0.000 0.966 232 N HN 0.673 nan 8.380 nan 0.000 0.448 233 E N 0.356 120.499 120.200 -0.096 0.000 2.209 233 E HA -0.144 4.257 4.350 0.084 0.000 0.196 233 E C 1.073 177.617 176.600 -0.094 0.000 0.993 233 E CA 1.186 57.561 56.400 -0.042 0.000 0.819 233 E CB 0.016 29.736 29.700 0.034 0.000 0.745 233 E HN 0.377 nan 8.360 nan 0.000 0.477 234 S N 0.478 115.984 115.700 -0.323 0.000 2.561 234 S HA 0.115 4.636 4.470 0.084 0.000 0.245 234 S C 1.206 175.738 174.600 -0.113 0.000 1.001 234 S CA -0.541 57.428 58.200 -0.384 0.000 1.002 234 S CB 0.007 62.623 63.200 -0.975 0.000 0.805 234 S HN 0.233 nan 8.310 nan 0.000 0.458 235 K N -0.041 120.346 120.400 -0.022 0.000 2.360 235 K HA -0.044 4.327 4.320 0.084 0.000 0.201 235 K C 0.997 177.696 176.600 0.165 0.000 1.046 235 K CA 0.921 57.235 56.287 0.045 0.000 0.945 235 K CB -0.392 32.134 32.500 0.044 0.000 0.750 235 K HN 0.432 nan 8.250 nan 0.000 0.464 236 F N 1.561 121.520 119.950 0.016 0.000 2.695 236 F HA 0.395 4.976 4.527 0.089 0.000 0.303 236 F C 0.104 175.951 175.800 0.079 0.000 1.091 236 F CA -1.284 56.743 58.000 0.046 0.000 1.300 236 F CB 0.527 39.559 39.000 0.055 0.000 1.071 236 F HN 0.015 nan 8.300 nan 0.000 0.578 237 A N 0.785 123.656 122.820 0.084 0.000 2.252 237 A HA 0.606 4.976 4.320 0.084 0.000 0.309 237 A C -0.114 177.501 177.584 0.051 0.000 1.285 237 A CA 0.004 52.099 52.037 0.098 0.000 0.900 237 A CB 0.256 19.403 19.000 0.246 0.000 1.157 237 A HN 0.192 nan 8.150 nan 0.000 0.536 238 T N 0.873 115.437 114.554 0.018 0.000 2.932 238 T HA 0.539 4.940 4.350 0.084 0.000 0.318 238 T C 0.700 175.420 174.700 0.034 0.000 1.265 238 T CA 0.798 62.916 62.100 0.030 0.000 1.036 238 T CB 1.015 69.874 68.868 -0.015 0.000 1.209 238 T HN 2.314 nan 8.240 nan 0.000 0.484 239 G N 2.219 111.057 108.800 0.063 0.000 2.155 239 G HA2 -0.209 3.801 3.960 0.084 0.000 0.257 239 G HA3 -0.209 3.801 3.960 0.084 0.000 0.257 239 G C 0.158 175.101 174.900 0.071 0.000 0.983 239 G CA 0.545 45.675 45.100 0.050 0.000 0.676 239 G HN 0.923 nan 8.290 nan 0.000 0.528 240 S N -0.149 115.641 115.700 0.149 0.000 2.549 240 S HA 0.612 5.133 4.470 0.084 0.000 0.297 240 S C -0.165 174.527 174.600 0.154 0.000 1.115 240 S CA -0.628 57.625 58.200 0.088 0.000 1.059 240 S CB 1.689 64.916 63.200 0.045 0.000 1.046 240 S HN 0.389 nan 8.310 nan 0.000 0.506 241 E N 1.125 121.329 120.200 0.008 0.000 2.197 241 E HA 0.428 4.829 4.350 0.084 0.000 0.281 241 E C -1.392 175.151 176.600 -0.095 0.000 0.995 241 E CA -0.113 56.421 56.400 0.223 0.000 0.808 241 E CB 0.708 30.552 29.700 0.241 0.000 1.093 241 E HN 0.368 nan 8.360 nan 0.000 0.394 242 F N 2.084 122.243 119.950 0.348 0.000 2.403 242 F HA 0.331 4.923 4.527 0.107 0.000 0.355 242 F C -0.503 175.437 175.800 0.234 0.000 1.119 242 F CA -0.977 57.156 58.000 0.222 0.000 1.007 242 F CB 1.082 40.200 39.000 0.197 0.000 1.194 242 F HN 0.147 nan 8.300 nan 0.000 0.443 243 V N 4.448 124.471 119.914 0.181 0.000 2.394 243 V HA 0.527 4.698 4.120 0.084 0.000 0.282 243 V C -0.388 175.757 176.094 0.084 0.000 1.031 243 V CA -0.747 61.612 62.300 0.099 0.000 0.881 243 V CB 1.778 33.519 31.823 -0.136 0.000 0.982 243 V HN 0.440 nan 8.190 nan 0.000 0.451 244 V N 4.827 124.797 119.914 0.094 0.000 2.443 244 V HA 0.403 4.573 4.120 0.084 0.000 0.272 244 V C -0.193 175.928 176.094 0.045 0.000 1.002 244 V CA -0.343 62.003 62.300 0.078 0.000 0.840 244 V CB 1.225 33.114 31.823 0.111 0.000 1.042 244 V HN 1.072 nan 8.190 nan 0.000 0.446 245 D N 2.048 122.459 120.400 0.018 0.000 2.538 245 D HA 0.173 4.864 4.640 0.084 0.000 0.241 245 D C 1.280 177.589 176.300 0.016 0.000 1.297 245 D CA 0.460 54.457 54.000 -0.005 0.000 0.804 245 D CB 0.618 41.396 40.800 -0.037 0.000 1.122 245 D HN 0.758 nan 8.370 nan 0.000 0.519 246 G N 0.373 109.177 108.800 0.007 0.000 2.168 246 G HA2 -0.077 3.934 3.960 0.084 0.000 0.257 246 G HA3 -0.077 3.934 3.960 0.084 0.000 0.257 246 G C 1.263 176.156 174.900 -0.010 0.000 0.997 246 G CA 0.817 45.904 45.100 -0.021 0.000 0.708 246 G HN 1.490 nan 8.290 nan 0.000 0.520 247 G N -1.937 106.866 108.800 0.004 0.000 2.176 247 G HA2 -0.279 3.731 3.960 0.084 0.000 0.232 247 G HA3 -0.279 3.731 3.960 0.084 0.000 0.232 247 G C 0.891 175.801 174.900 0.015 0.000 0.986 247 G CA 1.266 46.363 45.100 -0.006 0.000 0.643 247 G HN 1.444 nan 8.290 nan 0.000 0.522 248 Y N 2.006 122.255 120.300 -0.085 0.000 2.114 248 Y HA -0.211 4.384 4.550 0.075 0.000 0.282 248 Y C 3.077 178.926 175.900 -0.084 0.000 1.165 248 Y CA 3.470 61.518 58.100 -0.086 0.000 1.148 248 Y CB -0.032 38.343 38.460 -0.142 0.000 0.972 248 Y HN 0.509 nan 8.280 nan 0.000 0.504 249 T N -2.449 112.199 114.554 0.158 0.000 3.100 249 T HA 0.206 4.607 4.350 0.084 0.000 0.253 249 T C 1.683 176.356 174.700 -0.045 0.000 1.118 249 T CA 0.413 62.543 62.100 0.051 0.000 1.058 249 T CB -0.250 68.573 68.868 -0.074 0.000 0.953 249 T HN 0.353 nan 8.240 nan 0.000 0.515 250 A N 1.407 124.195 122.820 -0.053 0.000 2.119 250 A HA 0.158 4.528 4.320 0.084 0.000 0.216 250 A C 1.421 178.972 177.584 -0.055 0.000 1.152 250 A CA 0.263 52.263 52.037 -0.062 0.000 0.708 250 A CB -0.313 18.654 19.000 -0.055 0.000 0.805 250 A HN 0.840 nan 8.150 nan 0.000 0.460 251 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 251 Q HA 0.000 4.391 4.340 0.084 0.000 0.214 251 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 251 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481