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 2duu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIRVAINGF GRIGRNFLRC WFGRQNTDLE VVAINNTSDA RTAAHLLEYD DATA SEQUENCE SVLGRFNADI SYDENSITVN GKTMKIVCDR NPLNLPWKEW DIDLVIESTG DATA SEQUENCE VFVTAEGASK HIQAGAKKVL ITAPGKAEGV GTYVIGVNDS EYRHEDFAVI DATA SEQUENCE SNASCTTNCL APVAKVLHDN FGIIKGTMTT THSYXXXXXX XXXXXXXXXX DATA SEQUENCE ARAAAVNIVP TTTGAAKAVA LVIPELKGKL NGIALRVPTP NVSVVDLVVQ DATA SEQUENCE VEKPTITEQV NEVLQKASQT TMKGIIKYSD LPLVSSDFRG TDESSIVDSS DATA SEQUENCE LTLVMDGDLV KVIAWYDNEW GYSQRVVDLA ELAARKSG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 T N 3.366 117.924 114.554 0.006 0.000 2.855 2 T HA 0.517 4.867 4.350 0.000 0.000 0.290 2 T C 0.143 174.843 174.700 -0.000 0.000 0.941 2 T CA -0.700 61.408 62.100 0.013 0.000 1.030 2 T CB -0.847 68.040 68.868 0.031 0.000 0.935 2 T HN 0.585 nan 8.240 nan 0.000 0.564 3 I N 2.635 123.196 120.570 -0.014 0.000 2.836 3 I HA 0.415 4.585 4.170 0.000 0.000 0.285 3 I C 0.285 176.367 176.117 -0.059 0.000 1.174 3 I CA -0.771 60.511 61.300 -0.031 0.000 1.405 3 I CB 0.525 38.504 38.000 -0.035 0.000 1.385 3 I HN 0.417 nan 8.210 nan 0.000 0.594 4 R N 4.687 125.150 120.500 -0.062 0.000 2.221 4 R HA 0.585 4.926 4.340 0.000 0.000 0.327 4 R C -0.989 175.220 176.300 -0.152 0.000 1.033 4 R CA -0.659 55.389 56.100 -0.086 0.000 0.887 4 R CB 1.566 31.843 30.300 -0.039 0.000 1.057 4 R HN 0.535 nan 8.270 nan 0.000 0.455 5 V N 2.020 121.804 119.914 -0.215 0.000 2.581 5 V HA 0.669 4.789 4.120 0.000 0.000 0.303 5 V C -0.120 175.786 176.094 -0.314 0.000 1.041 5 V CA -0.886 61.238 62.300 -0.293 0.000 0.907 5 V CB 1.797 33.417 31.823 -0.337 0.000 0.994 5 V HN 0.886 nan 8.190 nan 0.000 0.442 6 A N 5.260 127.826 122.820 -0.424 0.000 2.330 6 A HA 0.844 5.164 4.320 0.000 0.000 0.313 6 A C -0.763 176.588 177.584 -0.388 0.000 1.124 6 A CA -0.534 51.241 52.037 -0.438 0.000 0.774 6 A CB 0.725 19.145 19.000 -0.967 0.000 1.198 6 A HN 0.768 nan 8.150 nan 0.000 0.465 7 I N 2.389 122.844 120.570 -0.192 0.000 2.315 7 I HA 0.185 4.355 4.170 0.000 0.000 0.291 7 I C -0.020 176.117 176.117 0.035 0.000 1.006 7 I CA -0.481 60.734 61.300 -0.142 0.000 1.265 7 I CB 1.335 39.318 38.000 -0.027 0.000 1.387 7 I HN 0.670 nan 8.210 nan 0.000 0.475 8 N N 4.952 123.663 118.700 0.019 0.000 2.437 8 N HA 0.591 5.331 4.740 0.000 0.000 0.259 8 N C -0.299 175.328 175.510 0.195 0.000 0.983 8 N CA 0.344 53.510 53.050 0.194 0.000 0.937 8 N CB 1.202 39.825 38.487 0.228 0.000 1.122 8 N HN 0.862 nan 8.380 nan 0.000 0.499 9 G N 2.402 111.350 108.800 0.246 0.000 3.039 9 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 9 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 9 G C -0.971 174.118 174.900 0.315 0.000 1.066 9 G CA -0.741 44.500 45.100 0.236 0.000 0.774 9 G HN 0.491 nan 8.290 nan 0.000 0.591 10 F N 3.706 123.720 119.950 0.106 0.000 2.679 10 F HA 0.565 5.092 4.527 0.000 0.000 0.354 10 F C 1.071 176.935 175.800 0.107 0.000 1.423 10 F CA 0.132 58.198 58.000 0.109 0.000 1.141 10 F CB 0.223 39.297 39.000 0.123 0.000 1.168 10 F HN 0.797 nan 8.300 nan 0.000 0.530 11 G N 0.614 109.424 108.800 0.017 0.000 2.882 11 G HA2 0.146 4.106 3.960 0.000 0.000 0.164 11 G HA3 0.146 4.106 3.960 0.000 0.000 0.164 11 G C 0.910 175.753 174.900 -0.095 0.000 1.429 11 G CA -0.250 44.838 45.100 -0.020 0.000 1.059 11 G HN 0.203 nan 8.290 nan 0.000 0.581 12 R N -0.750 119.739 120.500 -0.019 0.000 2.122 12 R HA -0.112 4.228 4.340 0.000 0.000 0.236 12 R C 2.582 178.892 176.300 0.017 0.000 1.129 12 R CA 1.567 57.672 56.100 0.007 0.000 0.925 12 R CB -0.790 29.535 30.300 0.043 0.000 0.850 12 R HN 0.410 nan 8.270 nan 0.000 0.431 13 I N -0.467 120.131 120.570 0.047 0.000 2.202 13 I HA -0.095 4.075 4.170 0.000 0.000 0.242 13 I C 2.300 178.458 176.117 0.068 0.000 1.091 13 I CA 1.805 63.163 61.300 0.096 0.000 1.368 13 I CB -1.887 36.194 38.000 0.134 0.000 1.058 13 I HN 0.398 nan 8.210 nan 0.000 0.410 14 G N 0.670 109.470 108.800 -0.000 0.000 2.459 14 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 14 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 14 G C 1.965 176.788 174.900 -0.127 0.000 1.183 14 G CA 0.620 45.721 45.100 0.001 0.000 0.776 14 G HN 0.282 nan 8.290 nan 0.000 0.552 15 R N -0.028 120.156 120.500 -0.527 0.000 2.091 15 R HA -0.083 4.257 4.340 0.000 0.000 0.238 15 R C 2.568 178.801 176.300 -0.111 0.000 1.136 15 R CA 1.494 57.246 56.100 -0.581 0.000 0.959 15 R CB -0.281 29.684 30.300 -0.559 0.000 0.856 15 R HN 0.301 nan 8.270 nan 0.000 0.437 16 N N 0.010 118.714 118.700 0.007 0.000 2.084 16 N HA -0.184 4.556 4.740 0.000 0.000 0.190 16 N C 1.365 176.912 175.510 0.060 0.000 1.030 16 N CA 1.179 54.310 53.050 0.135 0.000 0.849 16 N CB -0.336 38.257 38.487 0.177 0.000 1.012 16 N HN 0.108 nan 8.380 nan 0.000 0.423 17 F N 1.096 121.015 119.950 -0.050 0.000 2.126 17 F HA -0.087 4.440 4.527 0.000 0.000 0.299 17 F C 1.993 177.815 175.800 0.037 0.000 1.096 17 F CA 1.086 59.053 58.000 -0.056 0.000 1.255 17 F CB -0.290 38.678 39.000 -0.053 0.000 0.997 17 F HN 0.042 nan 8.300 nan 0.000 0.479 18 L N 0.037 121.457 121.223 0.328 0.000 1.994 18 L HA -0.238 4.102 4.340 0.000 0.000 0.208 18 L C 2.756 179.802 176.870 0.294 0.000 1.071 18 L CA 1.531 56.605 54.840 0.390 0.000 0.745 18 L CB -0.481 41.891 42.059 0.521 0.000 0.892 18 L HN 0.093 nan 8.230 nan 0.000 0.431 19 R N -1.167 119.379 120.500 0.077 0.000 2.091 19 R HA -0.216 4.124 4.340 0.000 0.000 0.238 19 R C 2.272 178.643 176.300 0.119 0.000 1.136 19 R CA 1.808 57.866 56.100 -0.069 0.000 0.959 19 R CB -0.790 29.458 30.300 -0.087 0.000 0.856 19 R HN 0.464 nan 8.270 nan 0.000 0.437 20 C N -0.873 118.403 119.300 -0.041 0.000 2.457 20 C HA -0.085 4.375 4.460 0.000 0.000 0.278 20 C C 2.353 177.271 174.990 -0.121 0.000 1.309 20 C CA -0.291 58.610 59.018 -0.196 0.000 1.735 20 C CB -0.979 26.442 27.740 -0.532 0.000 1.992 20 C HN 0.654 nan 8.230 nan 0.000 0.493 21 W N 1.168 122.241 121.300 -0.379 0.000 2.353 21 W HA 0.044 4.704 4.660 0.000 0.000 0.319 21 W C 0.637 177.037 176.519 -0.198 0.000 1.207 21 W CA 0.862 57.970 57.345 -0.396 0.000 1.291 21 W CB -0.851 28.285 29.460 -0.540 0.000 1.159 21 W HN 0.089 nan 8.180 nan 0.000 0.478 22 F N 0.726 120.549 119.950 -0.212 0.000 2.545 22 F HA 0.338 4.865 4.527 0.000 0.000 0.348 22 F C 1.769 177.492 175.800 -0.128 0.000 1.163 22 F CA 1.872 59.700 58.000 -0.287 0.000 1.331 22 F CB 0.179 39.221 39.000 0.070 0.000 1.138 22 F HN 0.324 nan 8.300 nan 0.000 0.602 23 G N 0.902 109.747 108.800 0.076 0.000 2.253 23 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 23 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 23 G C 0.522 175.411 174.900 -0.018 0.000 0.998 23 G CA -0.485 44.656 45.100 0.068 0.000 0.621 23 G HN 0.470 nan 8.290 nan 0.000 0.524 24 R N 1.098 121.528 120.500 -0.116 0.000 2.438 24 R HA 0.259 4.599 4.340 0.000 0.000 0.287 24 R C 2.091 178.330 176.300 -0.103 0.000 1.077 24 R CA 0.135 56.168 56.100 -0.112 0.000 1.034 24 R CB 1.057 31.267 30.300 -0.151 0.000 0.993 24 R HN 0.615 nan 8.270 nan 0.000 0.459 25 Q N 1.928 121.693 119.800 -0.058 0.000 2.152 25 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 25 Q C -0.254 175.713 176.000 -0.055 0.000 0.985 25 Q CA 1.687 57.463 55.803 -0.046 0.000 0.863 25 Q CB -0.051 28.672 28.738 -0.025 0.000 0.904 25 Q HN 0.435 nan 8.270 nan 0.000 0.422 26 N N -1.366 117.301 118.700 -0.055 0.000 2.902 26 N HA 0.503 5.243 4.740 0.000 0.000 0.268 26 N C -1.353 174.141 175.510 -0.026 0.000 1.450 26 N CA -0.069 52.957 53.050 -0.041 0.000 0.819 26 N CB 2.061 40.536 38.487 -0.019 0.000 1.540 26 N HN 0.148 nan 8.380 nan 0.000 0.545 27 T N -0.509 114.057 114.554 0.020 0.000 3.168 27 T HA 0.188 4.538 4.350 0.000 0.000 0.373 27 T C -1.651 173.114 174.700 0.108 0.000 1.681 27 T CA -0.416 61.746 62.100 0.104 0.000 1.135 27 T CB 0.657 69.683 68.868 0.263 0.000 1.477 27 T HN 0.315 nan 8.240 nan 0.000 0.480 28 D N 2.773 123.226 120.400 0.089 0.000 2.368 28 D HA 0.332 4.972 4.640 0.000 0.000 0.218 28 D C 0.292 176.625 176.300 0.055 0.000 1.112 28 D CA 0.227 54.260 54.000 0.055 0.000 0.834 28 D CB 0.263 41.075 40.800 0.020 0.000 0.953 28 D HN 0.433 nan 8.370 nan 0.000 0.505 29 L N 0.427 121.717 121.223 0.113 0.000 2.331 29 L HA 0.510 4.850 4.340 0.000 0.000 0.275 29 L C 0.062 176.967 176.870 0.058 0.000 1.022 29 L CA -0.734 54.107 54.840 0.001 0.000 0.812 29 L CB 1.737 43.691 42.059 -0.175 0.000 1.257 29 L HN -0.277 nan 8.230 nan 0.000 0.435 30 E N 1.812 121.945 120.200 -0.112 0.000 2.460 30 E HA 0.299 4.649 4.350 0.000 0.000 0.249 30 E C -1.340 175.106 176.600 -0.257 0.000 0.962 30 E CA -0.443 55.924 56.400 -0.055 0.000 0.787 30 E CB 1.483 31.192 29.700 0.015 0.000 1.341 30 E HN 0.251 nan 8.360 nan 0.000 0.407 31 V N 5.015 124.608 119.914 -0.535 0.000 2.521 31 V HA 0.086 4.206 4.120 0.000 0.000 0.286 31 V C 1.243 177.248 176.094 -0.149 0.000 1.034 31 V CA 0.473 62.511 62.300 -0.437 0.000 1.045 31 V CB 0.930 32.392 31.823 -0.601 0.000 0.974 31 V HN 0.705 nan 8.190 nan 0.000 0.480 32 V N 1.787 121.630 119.914 -0.119 0.000 3.484 32 V HA 0.786 4.906 4.120 0.000 0.000 0.252 32 V C 0.539 176.586 176.094 -0.078 0.000 1.282 32 V CA 0.736 62.989 62.300 -0.078 0.000 1.104 32 V CB 0.379 32.158 31.823 -0.072 0.000 0.868 32 V HN 0.954 nan 8.190 nan 0.000 0.457 33 A N 0.117 122.929 122.820 -0.014 0.000 2.587 33 A HA 0.880 5.200 4.320 0.000 0.000 0.293 33 A C -1.307 176.354 177.584 0.127 0.000 1.087 33 A CA -0.615 51.476 52.037 0.091 0.000 0.692 33 A CB 1.725 20.947 19.000 0.371 0.000 1.291 33 A HN 0.376 nan 8.150 nan 0.000 0.407 34 I N 1.396 122.057 120.570 0.151 0.000 2.534 34 I HA 0.297 4.467 4.170 0.000 0.000 0.288 34 I C -0.762 175.472 176.117 0.193 0.000 1.077 34 I CA -0.715 60.650 61.300 0.108 0.000 1.051 34 I CB 2.310 40.234 38.000 -0.126 0.000 1.234 34 I HN 0.666 nan 8.210 nan 0.000 0.425 35 N N 5.547 124.413 118.700 0.277 0.000 2.422 35 N HA 0.342 5.082 4.740 0.000 0.000 0.266 35 N C -1.125 174.509 175.510 0.207 0.000 1.007 35 N CA -0.083 53.125 53.050 0.264 0.000 0.941 35 N CB 1.094 39.788 38.487 0.344 0.000 1.115 35 N HN 0.744 nan 8.380 nan 0.000 0.492 36 N N 0.476 119.270 118.700 0.158 0.000 2.906 36 N HA 0.379 5.119 4.740 0.000 0.000 0.327 36 N C -0.141 175.453 175.510 0.140 0.000 1.344 36 N CA -0.487 52.661 53.050 0.163 0.000 0.823 36 N CB 1.099 39.663 38.487 0.128 0.000 1.351 36 N HN 0.542 nan 8.380 nan 0.000 0.604 37 T N -2.445 112.190 114.554 0.136 0.000 3.170 37 T HA 0.249 4.599 4.350 0.000 0.000 0.288 37 T C 0.117 174.876 174.700 0.097 0.000 0.992 37 T CA -0.410 61.754 62.100 0.107 0.000 0.909 37 T CB -0.359 68.570 68.868 0.101 0.000 1.133 37 T HN 0.422 nan 8.240 nan 0.000 0.530 38 S N 1.054 116.819 115.700 0.109 0.000 2.840 38 S HA 0.661 5.132 4.470 0.000 0.000 0.307 38 S C -1.473 173.185 174.600 0.097 0.000 1.180 38 S CA -0.788 57.473 58.200 0.102 0.000 0.846 38 S CB 1.358 64.631 63.200 0.122 0.000 1.233 38 S HN 0.338 nan 8.310 nan 0.000 0.548 39 D N 0.180 120.638 120.400 0.097 0.000 2.383 39 D HA 0.583 5.223 4.640 0.000 0.000 0.248 39 D C 1.184 177.551 176.300 0.112 0.000 1.170 39 D CA -0.264 53.791 54.000 0.093 0.000 0.977 39 D CB 0.503 41.358 40.800 0.091 0.000 1.120 39 D HN 0.698 nan 8.370 nan 0.000 0.481 40 A N -0.017 122.863 122.820 0.099 0.000 2.225 40 A HA -0.146 4.174 4.320 0.000 0.000 0.215 40 A C 2.050 179.777 177.584 0.238 0.000 1.164 40 A CA 1.256 53.361 52.037 0.114 0.000 0.710 40 A CB -0.762 18.279 19.000 0.067 0.000 0.780 40 A HN 0.617 nan 8.150 nan 0.000 0.473 41 R N -1.014 119.662 120.500 0.294 0.000 2.048 41 R HA -0.048 4.292 4.340 0.000 0.000 0.221 41 R C 2.051 178.503 176.300 0.252 0.000 1.174 41 R CA 1.586 57.942 56.100 0.427 0.000 0.971 41 R CB -0.652 29.905 30.300 0.429 0.000 0.863 41 R HN 0.352 nan 8.270 nan 0.000 0.439 42 T N 1.213 115.890 114.554 0.206 0.000 2.760 42 T HA -0.230 4.120 4.350 0.000 0.000 0.269 42 T C 1.734 176.605 174.700 0.285 0.000 1.047 42 T CA 1.545 63.772 62.100 0.212 0.000 1.139 42 T CB -0.345 68.625 68.868 0.170 0.000 0.855 42 T HN 0.491 nan 8.240 nan 0.000 0.471 43 A N 1.312 124.283 122.820 0.251 0.000 1.855 43 A HA 0.220 4.540 4.320 0.000 0.000 0.215 43 A C 2.648 180.425 177.584 0.321 0.000 1.191 43 A CA 1.711 53.917 52.037 0.281 0.000 0.613 43 A CB -1.095 17.925 19.000 0.032 0.000 0.829 43 A HN 0.521 nan 8.150 nan 0.000 0.442 44 A N -1.338 121.623 122.820 0.234 0.000 2.067 44 A HA -0.078 4.242 4.320 0.000 0.000 0.219 44 A C 1.925 179.603 177.584 0.157 0.000 1.158 44 A CA 1.953 54.103 52.037 0.188 0.000 0.661 44 A CB -0.728 18.355 19.000 0.138 0.000 0.801 44 A HN 0.795 nan 8.150 nan 0.000 0.452 45 H N -0.033 119.108 119.070 0.118 0.000 2.307 45 H HA 0.097 4.654 4.556 0.000 0.000 0.303 45 H C 1.661 177.104 175.328 0.191 0.000 1.073 45 H CA 1.752 57.889 56.048 0.149 0.000 1.338 45 H CB -0.215 29.648 29.762 0.168 0.000 1.389 45 H HN 0.323 nan 8.280 nan 0.000 0.503 46 L N -0.111 121.250 121.223 0.230 0.000 2.201 46 L HA -0.093 4.247 4.340 0.000 0.000 0.212 46 L C 2.204 179.132 176.870 0.097 0.000 1.105 46 L CA 0.614 55.547 54.840 0.155 0.000 0.775 46 L CB -0.276 41.924 42.059 0.235 0.000 0.913 46 L HN 0.323 nan 8.230 nan 0.000 0.440 47 L N -0.253 121.081 121.223 0.185 0.000 2.240 47 L HA -0.111 4.229 4.340 0.000 0.000 0.211 47 L C 2.276 179.203 176.870 0.094 0.000 1.106 47 L CA 1.562 56.508 54.840 0.175 0.000 0.793 47 L CB -0.297 41.978 42.059 0.360 0.000 0.927 47 L HN 0.221 nan 8.230 nan 0.000 0.446 48 E N -1.502 118.664 120.200 -0.056 0.000 2.075 48 E HA -0.099 4.251 4.350 0.000 0.000 0.190 48 E C -0.311 176.038 176.600 -0.419 0.000 0.969 48 E CA 0.229 56.463 56.400 -0.276 0.000 0.815 48 E CB 0.050 29.377 29.700 -0.621 0.000 0.776 48 E HN 0.432 nan 8.360 nan 0.000 0.457 49 Y N 1.041 121.273 120.300 -0.112 0.000 2.353 49 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 49 Y C -0.703 175.146 175.900 -0.084 0.000 0.972 49 Y CA -1.131 56.891 58.100 -0.131 0.000 1.157 49 Y CB 1.198 39.499 38.460 -0.265 0.000 1.157 49 Y HN -0.120 nan 8.280 nan 0.000 0.495 50 D N 0.992 121.447 120.400 0.091 0.000 2.481 50 D HA 0.180 4.820 4.640 0.000 0.000 0.246 50 D C 0.574 176.898 176.300 0.040 0.000 1.109 50 D CA -0.388 53.639 54.000 0.046 0.000 0.845 50 D CB 1.376 42.182 40.800 0.010 0.000 1.160 50 D HN 0.480 nan 8.370 nan 0.000 0.534 51 S N 1.382 117.106 115.700 0.039 0.000 2.584 51 S HA -0.053 4.417 4.470 0.000 0.000 0.240 51 S C 1.322 175.933 174.600 0.018 0.000 0.975 51 S CA 0.363 58.581 58.200 0.030 0.000 0.949 51 S CB 0.143 63.363 63.200 0.033 0.000 0.761 51 S HN 0.318 nan 8.310 nan 0.000 0.536 52 V N 0.430 120.349 119.914 0.008 0.000 3.097 52 V HA 0.252 4.372 4.120 0.000 0.000 0.223 52 V C 1.938 177.994 176.094 -0.063 0.000 1.199 52 V CA 0.255 62.548 62.300 -0.012 0.000 1.260 52 V CB -0.493 31.337 31.823 0.011 0.000 1.155 52 V HN 0.353 nan 8.190 nan 0.000 0.509 53 L N 0.837 122.005 121.223 -0.091 0.000 2.465 53 L HA 0.349 4.690 4.340 0.000 0.000 0.224 53 L C 1.221 178.019 176.870 -0.120 0.000 1.145 53 L CA 1.034 55.762 54.840 -0.187 0.000 0.834 53 L CB -0.890 41.014 42.059 -0.258 0.000 0.944 53 L HN 0.626 nan 8.230 nan 0.000 0.451 54 G N 0.428 109.198 108.800 -0.048 0.000 2.728 54 G HA2 -0.269 3.691 3.960 0.000 0.000 0.294 54 G HA3 -0.269 3.691 3.960 0.000 0.000 0.294 54 G C -0.306 174.610 174.900 0.027 0.000 1.342 54 G CA -0.440 44.654 45.100 -0.010 0.000 0.866 54 G HN 0.265 nan 8.290 nan 0.000 0.534 55 R N -0.470 120.059 120.500 0.048 0.000 2.489 55 R HA 0.333 4.673 4.340 0.000 0.000 0.287 55 R C -0.241 176.088 176.300 0.048 0.000 1.053 55 R CA -0.455 55.669 56.100 0.039 0.000 1.036 55 R CB -0.014 30.312 30.300 0.044 0.000 0.966 55 R HN 0.673 nan 8.270 nan 0.000 0.432 56 F N 5.833 125.702 119.950 -0.135 0.000 2.438 56 F HA 0.183 4.710 4.527 0.000 0.000 0.360 56 F C -0.368 175.355 175.800 -0.127 0.000 1.118 56 F CA -0.933 57.002 58.000 -0.109 0.000 1.164 56 F CB 0.325 39.274 39.000 -0.085 0.000 1.131 56 F HN 0.455 nan 8.300 nan 0.000 0.527 57 N N 5.943 124.400 118.700 -0.406 0.000 2.448 57 N HA 0.500 5.241 4.740 0.000 0.000 0.250 57 N C -0.909 174.156 175.510 -0.741 0.000 1.136 57 N CA 0.146 52.920 53.050 -0.460 0.000 0.953 57 N CB 0.779 39.125 38.487 -0.235 0.000 1.251 57 N HN 0.724 nan 8.380 nan 0.000 0.502 58 A N 1.871 124.217 122.820 -0.790 0.000 2.590 58 A HA 0.160 4.480 4.320 0.000 0.000 0.296 58 A C -1.177 176.129 177.584 -0.464 0.000 1.050 58 A CA -0.854 50.753 52.037 -0.718 0.000 0.697 58 A CB 0.941 19.232 19.000 -1.181 0.000 1.277 58 A HN 0.339 nan 8.150 nan 0.000 0.411 59 D N 1.835 122.051 120.400 -0.307 0.000 2.383 59 D HA 0.209 4.850 4.640 0.000 0.000 0.275 59 D C -0.298 175.906 176.300 -0.162 0.000 1.344 59 D CA 1.240 55.124 54.000 -0.192 0.000 0.984 59 D CB 0.145 40.867 40.800 -0.130 0.000 1.104 59 D HN 0.401 nan 8.370 nan 0.000 0.524 60 I N 1.983 122.474 120.570 -0.131 0.000 2.354 60 I HA 0.141 4.311 4.170 0.000 0.000 0.292 60 I C 0.097 176.205 176.117 -0.014 0.000 0.989 60 I CA -0.476 60.789 61.300 -0.059 0.000 1.188 60 I CB 1.434 39.401 38.000 -0.054 0.000 1.342 60 I HN 0.156 nan 8.210 nan 0.000 0.457 61 S N 5.796 121.526 115.700 0.050 0.000 2.619 61 S HA 0.513 4.983 4.470 0.000 0.000 0.280 61 S C -0.621 174.119 174.600 0.235 0.000 1.150 61 S CA -0.866 57.408 58.200 0.124 0.000 0.978 61 S CB 0.959 64.218 63.200 0.100 0.000 1.041 61 S HN 0.653 nan 8.310 nan 0.000 0.485 62 Y N 0.828 121.151 120.300 0.038 0.000 2.486 62 Y HA 0.835 5.385 4.550 0.000 0.000 0.356 62 Y C -0.086 175.832 175.900 0.031 0.000 1.330 62 Y CA -0.807 57.317 58.100 0.041 0.000 1.557 62 Y CB 0.749 39.242 38.460 0.056 0.000 1.647 62 Y HN 0.704 nan 8.280 nan 0.000 0.585 63 D N -1.145 119.138 120.400 -0.196 0.000 2.808 63 D HA -0.026 4.614 4.640 0.000 0.000 0.294 63 D C 0.002 176.141 176.300 -0.268 0.000 1.278 63 D CA -0.329 53.485 54.000 -0.311 0.000 0.756 63 D CB 1.751 42.489 40.800 -0.104 0.000 1.271 63 D HN 0.609 nan 8.370 nan 0.000 0.425 64 E N 0.389 120.469 120.200 -0.200 0.000 2.110 64 E HA -0.072 4.278 4.350 0.000 0.000 0.193 64 E C 0.732 177.302 176.600 -0.051 0.000 0.988 64 E CA 2.126 58.454 56.400 -0.119 0.000 0.804 64 E CB -0.021 29.628 29.700 -0.085 0.000 0.745 64 E HN 0.400 nan 8.360 nan 0.000 0.458 65 N N -1.305 117.373 118.700 -0.038 0.000 2.159 65 N HA 0.146 4.886 4.740 0.000 0.000 0.217 65 N C -1.005 174.500 175.510 -0.009 0.000 1.223 65 N CA 0.370 53.417 53.050 -0.006 0.000 0.896 65 N CB 1.272 39.762 38.487 0.006 0.000 1.064 65 N HN 0.079 nan 8.380 nan 0.000 0.518 66 S N -0.489 115.201 115.700 -0.017 0.000 2.732 66 S HA 0.702 5.172 4.470 0.000 0.000 0.293 66 S C -1.014 173.605 174.600 0.031 0.000 1.159 66 S CA -0.832 57.364 58.200 -0.007 0.000 0.847 66 S CB 1.838 65.026 63.200 -0.021 0.000 1.169 66 S HN -0.042 nan 8.310 nan 0.000 0.501 67 I N 0.852 121.450 120.570 0.048 0.000 2.586 67 I HA 0.355 4.525 4.170 0.000 0.000 0.288 67 I C -1.167 175.014 176.117 0.106 0.000 1.147 67 I CA -0.316 61.041 61.300 0.094 0.000 1.047 67 I CB 2.597 40.647 38.000 0.082 0.000 1.244 67 I HN 0.652 nan 8.210 nan 0.000 0.429 68 T N 5.456 120.074 114.554 0.106 0.000 2.797 68 T HA 0.569 4.919 4.350 0.000 0.000 0.279 68 T C -0.445 174.298 174.700 0.073 0.000 0.991 68 T CA -0.514 61.645 62.100 0.099 0.000 0.979 68 T CB 1.992 70.903 68.868 0.071 0.000 0.943 68 T HN 0.190 nan 8.240 nan 0.000 0.444 69 V N 4.513 124.468 119.914 0.069 0.000 2.419 69 V HA 0.376 4.496 4.120 0.000 0.000 0.287 69 V C -0.032 175.963 176.094 -0.165 0.000 1.017 69 V CA -1.114 61.120 62.300 -0.111 0.000 0.844 69 V CB 0.698 32.360 31.823 -0.269 0.000 1.011 69 V HN 1.108 nan 8.190 nan 0.000 0.429 70 N N 4.453 123.062 118.700 -0.151 0.000 2.608 70 N HA -0.231 4.509 4.740 0.000 0.000 0.273 70 N C 1.206 176.725 175.510 0.016 0.000 1.133 70 N CA 0.406 53.396 53.050 -0.099 0.000 0.726 70 N CB -0.569 37.822 38.487 -0.161 0.000 0.890 70 N HN 1.327 nan 8.380 nan 0.000 0.548 71 G N 1.176 109.989 108.800 0.023 0.000 5.266 71 G HA2 -0.447 3.513 3.960 0.000 0.000 0.262 71 G HA3 -0.447 3.513 3.960 0.000 0.000 0.262 71 G C 0.060 175.019 174.900 0.098 0.000 1.359 71 G CA 0.919 46.051 45.100 0.054 0.000 0.955 71 G HN 0.522 nan 8.290 nan 0.000 0.754 72 K N 2.774 123.274 120.400 0.166 0.000 2.466 72 K HA 0.385 4.705 4.320 0.000 0.000 0.278 72 K C 0.787 177.522 176.600 0.225 0.000 1.048 72 K CA 0.868 57.289 56.287 0.222 0.000 1.088 72 K CB 0.450 33.155 32.500 0.342 0.000 0.884 72 K HN 0.710 nan 8.250 nan 0.000 0.478 73 T N 0.758 115.401 114.554 0.148 0.000 2.950 73 T HA 0.730 5.080 4.350 0.000 0.000 0.288 73 T C -0.238 174.515 174.700 0.088 0.000 1.035 73 T CA -1.174 60.993 62.100 0.113 0.000 1.028 73 T CB 1.056 69.957 68.868 0.055 0.000 1.109 73 T HN 0.605 nan 8.240 nan 0.000 0.514 74 M N 0.227 119.859 119.600 0.053 0.000 2.322 74 M HA 0.496 4.977 4.480 0.000 0.000 0.285 74 M C -1.246 175.019 176.300 -0.057 0.000 1.119 74 M CA -1.066 54.231 55.300 -0.004 0.000 0.953 74 M CB 2.073 34.700 32.600 0.045 0.000 1.701 74 M HN 0.499 nan 8.290 nan 0.000 0.479 75 K N 3.098 123.401 120.400 -0.161 0.000 2.489 75 K HA 0.341 4.661 4.320 0.000 0.000 0.278 75 K C -0.590 175.982 176.600 -0.047 0.000 1.000 75 K CA 0.062 56.226 56.287 -0.205 0.000 1.012 75 K CB 0.706 32.837 32.500 -0.615 0.000 0.903 75 K HN 0.513 nan 8.250 nan 0.000 0.485 76 I N 3.429 124.006 120.570 0.010 0.000 2.404 76 I HA 0.298 4.468 4.170 0.000 0.000 0.293 76 I C -0.019 176.180 176.117 0.137 0.000 0.992 76 I CA -0.664 60.672 61.300 0.061 0.000 1.149 76 I CB 1.309 39.322 38.000 0.022 0.000 1.315 76 I HN 0.369 nan 8.210 nan 0.000 0.446 77 V N 6.641 126.663 119.914 0.181 0.000 3.078 77 V HA 0.616 4.736 4.120 0.000 0.000 0.311 77 V C -1.450 174.710 176.094 0.109 0.000 1.138 77 V CA -0.475 61.927 62.300 0.170 0.000 1.007 77 V CB 2.392 34.354 31.823 0.231 0.000 1.045 77 V HN 0.946 nan 8.190 nan 0.000 0.432 78 C N 4.666 124.004 119.300 0.064 0.000 2.455 78 C HA 0.724 5.184 4.460 0.000 0.000 0.321 78 C C -1.220 173.780 174.990 0.017 0.000 1.102 78 C CA -0.340 58.711 59.018 0.055 0.000 1.413 78 C CB -0.855 26.919 27.740 0.057 0.000 1.952 78 C HN 0.958 nan 8.230 nan 0.000 0.428 79 D N 4.971 125.377 120.400 0.011 0.000 2.686 79 D HA 0.271 4.911 4.640 0.000 0.000 0.249 79 D C 0.579 176.894 176.300 0.024 0.000 1.260 79 D CA -0.332 53.653 54.000 -0.024 0.000 0.910 79 D CB 1.524 42.254 40.800 -0.118 0.000 1.323 79 D HN 0.708 nan 8.370 nan 0.000 0.561 80 R N 1.130 121.652 120.500 0.038 0.000 2.319 80 R HA 0.061 4.401 4.340 0.000 0.000 0.204 80 R C 0.065 176.427 176.300 0.104 0.000 0.954 80 R CA -0.133 56.018 56.100 0.085 0.000 1.066 80 R CB -0.228 30.114 30.300 0.069 0.000 0.991 80 R HN 0.048 nan 8.270 nan 0.000 0.486 81 N N 1.182 119.894 118.700 0.020 0.000 2.540 81 N HA 0.256 4.996 4.740 0.000 0.000 0.275 81 N C -2.285 173.122 175.510 -0.173 0.000 1.053 81 N CA -2.492 50.538 53.050 -0.034 0.000 0.876 81 N CB 2.239 40.694 38.487 -0.054 0.000 1.284 81 N HN -0.266 nan 8.380 nan 0.000 0.518 82 P HA -0.123 nan 4.420 nan 0.000 0.216 82 P C 1.478 178.523 177.300 -0.425 0.000 1.150 82 P CA 0.561 63.350 63.100 -0.518 0.000 0.843 82 P CB 0.457 31.524 31.700 -1.054 0.000 0.787 83 L N -0.424 120.603 121.223 -0.327 0.000 2.129 83 L HA -0.174 4.166 4.340 0.000 0.000 0.212 83 L C 1.724 178.448 176.870 -0.243 0.000 1.087 83 L CA 1.818 56.515 54.840 -0.240 0.000 0.757 83 L CB -1.511 40.445 42.059 -0.171 0.000 0.896 83 L HN 0.064 nan 8.230 nan 0.000 0.434 84 N N -0.751 117.795 118.700 -0.256 0.000 2.463 84 N HA 0.031 4.771 4.740 0.000 0.000 0.181 84 N C 0.621 175.896 175.510 -0.391 0.000 1.078 84 N CA 0.119 53.012 53.050 -0.262 0.000 0.902 84 N CB 0.112 38.478 38.487 -0.201 0.000 0.970 84 N HN 0.274 nan 8.380 nan 0.000 0.451 85 L N 2.341 123.228 121.223 -0.560 0.000 2.461 85 L HA 0.103 4.444 4.340 0.000 0.000 0.272 85 L C -1.390 174.929 176.870 -0.917 0.000 1.197 85 L CA -1.042 53.229 54.840 -0.948 0.000 0.836 85 L CB 0.373 41.473 42.059 -1.598 0.000 1.105 85 L HN -0.077 nan 8.230 nan 0.000 0.477 86 P HA -0.002 nan 4.420 nan 0.000 0.220 86 P C 0.485 177.458 177.300 -0.544 0.000 1.793 86 P CA 0.084 62.628 63.100 -0.927 0.000 0.917 86 P CB -0.192 30.587 31.700 -1.535 0.000 1.755 87 W N 0.598 121.742 121.300 -0.260 0.000 2.388 87 W HA -0.052 4.608 4.660 0.000 0.000 0.294 87 W C 2.404 178.897 176.519 -0.044 0.000 1.212 87 W CA 0.124 57.422 57.345 -0.079 0.000 1.271 87 W CB -0.196 29.256 29.460 -0.014 0.000 1.126 87 W HN 0.090 nan 8.180 nan 0.000 0.535 88 K N 0.896 121.384 120.400 0.146 0.000 2.001 88 K HA -0.198 4.122 4.320 0.000 0.000 0.208 88 K C 1.941 178.589 176.600 0.081 0.000 1.048 88 K CA 1.731 58.072 56.287 0.090 0.000 0.932 88 K CB -0.100 32.417 32.500 0.027 0.000 0.715 88 K HN -0.093 nan 8.250 nan 0.000 0.437 89 E N 0.016 120.210 120.200 -0.010 0.000 2.160 89 E HA -0.209 4.142 4.350 0.000 0.000 0.195 89 E C 1.355 178.120 176.600 0.274 0.000 0.991 89 E CA 0.996 57.418 56.400 0.037 0.000 0.810 89 E CB -0.441 29.197 29.700 -0.104 0.000 0.742 89 E HN 0.506 nan 8.360 nan 0.000 0.466 90 W N 1.580 122.957 121.300 0.129 0.000 3.388 90 W HA 0.192 4.852 4.660 0.000 0.000 0.324 90 W C -0.045 176.533 176.519 0.098 0.000 1.250 90 W CA -0.835 56.587 57.345 0.129 0.000 1.809 90 W CB -0.722 28.858 29.460 0.199 0.000 1.083 90 W HN 0.055 nan 8.180 nan 0.000 0.685 91 D N 1.128 121.694 120.400 0.277 0.000 2.803 91 D HA -0.203 4.437 4.640 0.000 0.000 0.233 91 D C -0.375 176.000 176.300 0.125 0.000 1.182 91 D CA 0.529 54.626 54.000 0.161 0.000 0.726 91 D CB -0.785 40.086 40.800 0.119 0.000 0.987 91 D HN -0.135 nan 8.370 nan 0.000 0.412 92 I N 1.946 122.591 120.570 0.125 0.000 2.325 92 I HA 0.138 4.308 4.170 0.000 0.000 0.291 92 I C 1.490 177.568 176.117 -0.065 0.000 1.019 92 I CA -0.295 60.992 61.300 -0.022 0.000 1.302 92 I CB 1.298 39.190 38.000 -0.181 0.000 1.401 92 I HN 0.062 nan 8.210 nan 0.000 0.485 93 D N 4.455 124.806 120.400 -0.082 0.000 2.232 93 D HA 0.033 4.673 4.640 0.000 0.000 0.220 93 D C 0.456 176.696 176.300 -0.101 0.000 0.982 93 D CA 1.135 55.102 54.000 -0.055 0.000 0.892 93 D CB 0.331 41.111 40.800 -0.033 0.000 1.040 93 D HN 0.268 nan 8.370 nan 0.000 0.463 94 L N 1.076 122.203 121.223 -0.159 0.000 2.322 94 L HA 0.413 4.753 4.340 0.000 0.000 0.281 94 L C -1.165 175.502 176.870 -0.338 0.000 1.014 94 L CA -0.686 54.035 54.840 -0.199 0.000 0.815 94 L CB 2.060 44.027 42.059 -0.152 0.000 1.247 94 L HN -0.289 nan 8.230 nan 0.000 0.421 95 V N 6.539 126.223 119.914 -0.383 0.000 2.384 95 V HA 0.381 4.501 4.120 0.000 0.000 0.287 95 V C -0.205 175.625 176.094 -0.440 0.000 1.020 95 V CA -0.489 61.487 62.300 -0.539 0.000 0.850 95 V CB 1.470 32.853 31.823 -0.733 0.000 0.987 95 V HN 0.552 nan 8.190 nan 0.000 0.436 96 I N 4.539 124.833 120.570 -0.460 0.000 2.308 96 I HA 0.246 4.416 4.170 0.000 0.000 0.293 96 I C 0.407 176.341 176.117 -0.305 0.000 1.078 96 I CA -0.168 60.869 61.300 -0.438 0.000 1.292 96 I CB 0.885 38.441 38.000 -0.740 0.000 1.423 96 I HN 0.607 nan 8.210 nan 0.000 0.493 97 E N 5.333 125.412 120.200 -0.202 0.000 2.044 97 E HA 0.318 4.668 4.350 0.000 0.000 0.282 97 E C -0.279 176.331 176.600 0.017 0.000 1.031 97 E CA -0.178 56.187 56.400 -0.058 0.000 0.824 97 E CB 0.388 30.104 29.700 0.026 0.000 1.076 97 E HN 0.431 nan 8.360 nan 0.000 0.395 98 S N 1.937 117.664 115.700 0.045 0.000 2.474 98 S HA 0.142 4.612 4.470 0.000 0.000 0.224 98 S C 0.454 175.106 174.600 0.087 0.000 1.209 98 S CA -0.065 58.171 58.200 0.061 0.000 1.212 98 S CB -0.072 63.149 63.200 0.035 0.000 1.137 98 S HN 0.431 nan 8.310 nan 0.000 0.446 99 T N -3.436 111.179 114.554 0.101 0.000 3.003 99 T HA 0.484 4.834 4.350 0.000 0.000 0.261 99 T C 1.676 176.378 174.700 0.003 0.000 1.003 99 T CA 0.602 62.745 62.100 0.072 0.000 0.917 99 T CB -0.103 68.829 68.868 0.106 0.000 1.084 99 T HN 1.380 nan 8.240 nan 0.000 0.522 100 G N 1.457 110.263 108.800 0.011 0.000 2.205 100 G HA2 -0.363 3.597 3.960 0.000 0.000 0.269 100 G HA3 -0.363 3.597 3.960 0.000 0.000 0.269 100 G C 1.048 175.890 174.900 -0.096 0.000 0.977 100 G CA 1.119 46.205 45.100 -0.024 0.000 0.652 100 G HN 1.463 nan 8.290 nan 0.000 0.539 101 V N -3.710 116.073 119.914 -0.218 0.000 3.174 101 V HA 0.596 4.716 4.120 0.000 0.000 0.254 101 V C 1.049 176.801 176.094 -0.570 0.000 1.120 101 V CA 0.827 62.854 62.300 -0.456 0.000 1.114 101 V CB -0.213 31.188 31.823 -0.702 0.000 0.756 101 V HN 0.344 nan 8.190 nan 0.000 0.467 102 F N 1.696 121.685 119.950 0.065 0.000 2.310 102 F HA 0.583 5.110 4.527 0.000 0.000 0.365 102 F C 0.858 176.695 175.800 0.062 0.000 1.080 102 F CA -0.276 57.765 58.000 0.069 0.000 1.187 102 F CB 1.685 40.750 39.000 0.108 0.000 1.465 102 F HN 0.017 nan 8.300 nan 0.000 0.496 103 V N -1.723 118.283 119.914 0.153 0.000 3.605 103 V HA 0.171 4.291 4.120 0.000 0.000 0.284 103 V C 0.713 176.857 176.094 0.084 0.000 1.386 103 V CA 0.201 62.561 62.300 0.100 0.000 1.053 103 V CB -0.234 31.617 31.823 0.047 0.000 0.857 103 V HN 0.503 nan 8.190 nan 0.000 0.436 104 T N -2.194 112.421 114.554 0.102 0.000 2.922 104 T HA 0.747 5.097 4.350 0.000 0.000 0.285 104 T C 1.419 176.173 174.700 0.090 0.000 1.005 104 T CA 0.222 62.369 62.100 0.077 0.000 1.061 104 T CB 1.815 70.727 68.868 0.074 0.000 1.007 104 T HN 0.553 nan 8.240 nan 0.000 0.502 105 A N 1.286 124.148 122.820 0.069 0.000 1.917 105 A HA -0.128 4.192 4.320 0.000 0.000 0.219 105 A C 2.209 179.839 177.584 0.076 0.000 1.182 105 A CA 1.812 53.895 52.037 0.077 0.000 0.633 105 A CB -1.001 18.046 19.000 0.079 0.000 0.819 105 A HN 0.982 nan 8.150 nan 0.000 0.448 106 E N -0.918 119.322 120.200 0.067 0.000 2.106 106 E HA -0.075 4.276 4.350 0.000 0.000 0.192 106 E C 2.153 178.786 176.600 0.054 0.000 0.984 106 E CA 0.638 57.070 56.400 0.053 0.000 0.806 106 E CB -0.316 29.411 29.700 0.045 0.000 0.750 106 E HN 0.626 nan 8.360 nan 0.000 0.458 107 G N 1.291 110.154 108.800 0.106 0.000 2.414 107 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 107 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 107 G C 1.704 176.633 174.900 0.048 0.000 1.188 107 G CA 0.798 45.996 45.100 0.164 0.000 0.783 107 G HN 0.339 nan 8.290 nan 0.000 0.537 108 A N 1.221 124.127 122.820 0.144 0.000 1.972 108 A HA -0.012 4.308 4.320 0.000 0.000 0.219 108 A C 2.576 180.218 177.584 0.096 0.000 1.169 108 A CA 2.334 54.465 52.037 0.156 0.000 0.635 108 A CB -0.642 18.463 19.000 0.175 0.000 0.810 108 A HN 0.751 nan 8.150 nan 0.000 0.446 109 S N -0.469 115.262 115.700 0.052 0.000 2.603 109 S HA -0.017 4.453 4.470 0.000 0.000 0.229 109 S C 1.403 175.996 174.600 -0.012 0.000 0.972 109 S CA 0.973 59.198 58.200 0.042 0.000 0.935 109 S CB -0.208 63.016 63.200 0.040 0.000 0.769 109 S HN 0.607 nan 8.310 nan 0.000 0.536 110 K N 0.738 121.063 120.400 -0.124 0.000 2.148 110 K HA -0.047 4.273 4.320 0.000 0.000 0.204 110 K C 1.849 178.339 176.600 -0.183 0.000 1.050 110 K CA 1.226 57.377 56.287 -0.225 0.000 0.942 110 K CB -0.238 31.993 32.500 -0.449 0.000 0.724 110 K HN 0.522 nan 8.250 nan 0.000 0.446 111 H N 0.345 119.398 119.070 -0.027 0.000 2.457 111 H HA -0.046 4.510 4.556 0.000 0.000 0.294 111 H C 2.003 177.422 175.328 0.152 0.000 1.064 111 H CA 0.912 57.058 56.048 0.163 0.000 1.330 111 H CB 0.192 30.029 29.762 0.125 0.000 1.395 111 H HN 0.124 nan 8.280 nan 0.000 0.541 112 I N 1.051 121.716 120.570 0.157 0.000 2.163 112 I HA -0.234 3.936 4.170 0.000 0.000 0.240 112 I C 2.329 178.492 176.117 0.077 0.000 1.081 112 I CA 1.030 62.392 61.300 0.102 0.000 1.353 112 I CB -0.985 37.052 38.000 0.062 0.000 1.054 112 I HN 0.259 nan 8.210 nan 0.000 0.407 113 Q N 0.879 120.698 119.800 0.033 0.000 2.112 113 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 113 Q C 2.130 178.134 176.000 0.007 0.000 0.987 113 Q CA 1.871 57.676 55.803 0.003 0.000 0.858 113 Q CB -0.372 28.346 28.738 -0.034 0.000 0.905 113 Q HN 0.539 nan 8.270 nan 0.000 0.420 114 A N 0.069 122.900 122.820 0.017 0.000 2.259 114 A HA 0.142 4.462 4.320 0.000 0.000 0.212 114 A C 1.483 179.128 177.584 0.101 0.000 1.178 114 A CA 1.067 53.100 52.037 -0.006 0.000 0.734 114 A CB -0.541 18.405 19.000 -0.091 0.000 0.774 114 A HN 0.558 nan 8.150 nan 0.000 0.481 115 G N -3.013 105.865 108.800 0.130 0.000 2.184 115 G HA2 0.176 4.136 3.960 0.000 0.000 0.206 115 G HA3 0.176 4.136 3.960 0.000 0.000 0.206 115 G C 0.292 175.288 174.900 0.160 0.000 0.995 115 G CA 0.073 45.255 45.100 0.136 0.000 0.651 115 G HN 1.554 nan 8.290 nan 0.000 0.511 116 A N 0.174 123.102 122.820 0.180 0.000 2.310 116 A HA 0.761 5.081 4.320 0.000 0.000 0.299 116 A C 1.200 178.809 177.584 0.043 0.000 1.147 116 A CA 0.457 52.528 52.037 0.057 0.000 0.818 116 A CB 0.605 19.561 19.000 -0.073 0.000 1.096 116 A HN 0.266 nan 8.150 nan 0.000 0.495 117 K N 0.582 120.994 120.400 0.020 0.000 2.137 117 K HA 0.043 4.364 4.320 0.000 0.000 0.202 117 K C 0.496 177.113 176.600 0.027 0.000 1.052 117 K CA 0.995 57.306 56.287 0.040 0.000 0.961 117 K CB 0.115 32.653 32.500 0.063 0.000 0.741 117 K HN 0.607 nan 8.250 nan 0.000 0.452 118 K N 1.020 121.418 120.400 -0.003 0.000 2.501 118 K HA 0.285 4.605 4.320 0.000 0.000 0.252 118 K C -1.950 174.614 176.600 -0.060 0.000 0.934 118 K CA -0.573 55.705 56.287 -0.015 0.000 0.797 118 K CB 2.591 35.089 32.500 -0.003 0.000 1.270 118 K HN -0.131 nan 8.250 nan 0.000 0.431 119 V N 5.917 125.810 119.914 -0.035 0.000 2.540 119 V HA 0.602 4.722 4.120 0.000 0.000 0.302 119 V C -1.687 174.385 176.094 -0.037 0.000 1.035 119 V CA -0.896 61.357 62.300 -0.077 0.000 0.873 119 V CB 1.527 33.324 31.823 -0.044 0.000 0.992 119 V HN 0.713 nan 8.190 nan 0.000 0.428 120 L N 7.970 129.143 121.223 -0.083 0.000 2.298 120 L HA 0.664 5.004 4.340 0.000 0.000 0.284 120 L C -0.632 176.212 176.870 -0.044 0.000 1.013 120 L CA -0.002 54.811 54.840 -0.044 0.000 0.824 120 L CB 1.272 43.288 42.059 -0.072 0.000 1.221 120 L HN 0.614 nan 8.230 nan 0.000 0.418 121 I N 4.505 125.083 120.570 0.014 0.000 2.396 121 I HA 0.156 4.326 4.170 0.000 0.000 0.289 121 I C 0.707 176.867 176.117 0.072 0.000 1.056 121 I CA -0.170 61.156 61.300 0.043 0.000 1.365 121 I CB 1.307 39.345 38.000 0.063 0.000 1.407 121 I HN 0.790 nan 8.210 nan 0.000 0.509 122 T N 3.202 117.810 114.554 0.090 0.000 3.607 122 T HA 0.627 4.977 4.350 0.000 0.000 0.225 122 T C 0.021 174.861 174.700 0.234 0.000 0.904 122 T CA -0.459 61.771 62.100 0.218 0.000 0.962 122 T CB -0.370 68.626 68.868 0.213 0.000 1.221 122 T HN 0.730 nan 8.240 nan 0.000 0.641 123 A N 1.062 123.979 122.820 0.163 0.000 2.544 123 A HA 0.700 5.020 4.320 0.000 0.000 0.291 123 A C -3.262 174.353 177.584 0.052 0.000 1.055 123 A CA -1.649 50.428 52.037 0.067 0.000 0.651 123 A CB 0.288 19.305 19.000 0.028 0.000 1.296 123 A HN 0.230 nan 8.150 nan 0.000 0.431 124 P HA 0.353 nan 4.420 nan 0.000 0.268 124 P C 0.360 177.659 177.300 -0.001 0.000 1.205 124 P CA 0.605 63.706 63.100 0.000 0.000 0.771 124 P CB 0.726 32.417 31.700 -0.015 0.000 0.858 125 G N 2.221 111.009 108.800 -0.019 0.000 2.444 125 G HA2 0.308 4.268 3.960 0.000 0.000 0.268 125 G HA3 0.308 4.268 3.960 0.000 0.000 0.268 125 G C -0.790 174.101 174.900 -0.016 0.000 1.203 125 G CA -0.354 44.735 45.100 -0.019 0.000 0.835 125 G HN 0.407 nan 8.290 nan 0.000 0.543 126 K N 1.236 121.637 120.400 0.001 0.000 2.206 126 K HA 0.581 4.901 4.320 0.000 0.000 0.264 126 K C 0.441 177.044 176.600 0.005 0.000 0.967 126 K CA 0.414 56.703 56.287 0.003 0.000 0.844 126 K CB 1.165 33.672 32.500 0.012 0.000 1.099 126 K HN 1.335 nan 8.250 nan 0.000 0.441 127 A N 2.211 125.031 122.820 -0.000 0.000 6.197 127 A HA -0.213 4.107 4.320 0.000 0.000 0.231 127 A C -1.008 176.575 177.584 -0.003 0.000 2.326 127 A CA 0.752 52.792 52.037 0.004 0.000 0.698 127 A CB -1.286 17.724 19.000 0.017 0.000 0.901 127 A HN 0.822 nan 8.150 nan 0.000 0.349 128 E N -0.865 119.341 120.200 0.009 0.000 2.259 128 E HA 0.713 5.063 4.350 0.000 0.000 0.257 128 E C 0.948 177.570 176.600 0.038 0.000 0.998 128 E CA 0.029 56.437 56.400 0.012 0.000 0.866 128 E CB 0.616 30.332 29.700 0.027 0.000 1.220 128 E HN 2.535 nan 8.360 nan 0.000 0.415 129 G N -1.387 107.459 108.800 0.076 0.000 2.231 129 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 129 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 129 G C 0.018 175.012 174.900 0.156 0.000 0.996 129 G CA -0.071 45.124 45.100 0.158 0.000 0.645 129 G HN 1.075 nan 8.290 nan 0.000 0.498 130 V N 0.065 119.916 119.914 -0.105 0.000 2.975 130 V HA 0.966 5.086 4.120 0.000 0.000 0.318 130 V C 0.432 175.904 176.094 -1.037 0.000 1.077 130 V CA 0.166 62.267 62.300 -0.330 0.000 1.000 130 V CB 1.945 33.674 31.823 -0.157 0.000 1.066 130 V HN 1.371 nan 8.190 nan 0.000 0.452 131 G N 1.892 110.004 108.800 -1.147 0.000 2.437 131 G HA2 0.560 4.520 3.960 0.000 0.000 0.315 131 G HA3 0.560 4.520 3.960 0.000 0.000 0.315 131 G C -0.377 174.080 174.900 -0.738 0.000 1.210 131 G CA -0.391 43.898 45.100 -1.351 0.000 0.943 131 G HN 0.889 nan 8.290 nan 0.000 0.471 132 T N 2.033 116.144 114.554 -0.739 0.000 2.799 132 T HA 0.516 4.866 4.350 0.000 0.000 0.286 132 T C -1.051 173.248 174.700 -0.668 0.000 0.973 132 T CA 0.258 62.078 62.100 -0.467 0.000 1.035 132 T CB 0.598 69.304 68.868 -0.269 0.000 0.932 132 T HN 0.392 nan 8.240 nan 0.000 0.469 133 Y N 0.591 120.884 120.300 -0.012 0.000 2.457 133 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 133 Y C -0.451 175.448 175.900 -0.002 0.000 0.994 133 Y CA -1.218 56.890 58.100 0.014 0.000 1.031 133 Y CB 1.766 40.254 38.460 0.045 0.000 1.246 133 Y HN 0.277 nan 8.280 nan 0.000 0.449 134 V N 5.039 125.036 119.914 0.137 0.000 2.349 134 V HA 0.257 4.377 4.120 0.000 0.000 0.284 134 V C -0.186 175.947 176.094 0.066 0.000 1.014 134 V CA -0.871 61.474 62.300 0.075 0.000 0.826 134 V CB 0.835 32.684 31.823 0.044 0.000 1.009 134 V HN 0.581 nan 8.190 nan 0.000 0.431 135 I N 4.389 124.978 120.570 0.032 0.000 2.906 135 I HA 0.081 4.251 4.170 0.000 0.000 0.302 135 I C 1.567 177.693 176.117 0.015 0.000 1.220 135 I CA 1.907 63.211 61.300 0.007 0.000 1.441 135 I CB -0.439 37.539 38.000 -0.036 0.000 1.336 135 I HN 0.982 nan 8.210 nan 0.000 0.565 136 G N 4.398 113.210 108.800 0.020 0.000 2.217 136 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 136 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 136 G C 0.662 175.581 174.900 0.032 0.000 0.990 136 G CA 0.283 45.396 45.100 0.021 0.000 0.627 136 G HN 0.462 nan 8.290 nan 0.000 0.522 137 V N 0.618 120.558 119.914 0.044 0.000 3.013 137 V HA 0.230 4.350 4.120 0.000 0.000 0.238 137 V C 1.424 177.558 176.094 0.066 0.000 1.161 137 V CA 1.723 64.053 62.300 0.049 0.000 1.170 137 V CB 0.385 32.233 31.823 0.042 0.000 0.917 137 V HN 0.718 nan 8.190 nan 0.000 0.478 138 N N -0.316 118.442 118.700 0.098 0.000 2.301 138 N HA -0.032 4.708 4.740 0.000 0.000 0.247 138 N C 0.558 176.197 175.510 0.215 0.000 1.347 138 N CA 0.533 53.665 53.050 0.137 0.000 0.844 138 N CB -0.354 38.208 38.487 0.125 0.000 1.332 138 N HN 0.468 nan 8.380 nan 0.000 0.494 139 D N 0.415 120.909 120.400 0.156 0.000 2.350 139 D HA -0.101 4.539 4.640 0.000 0.000 0.216 139 D C 1.117 177.488 176.300 0.119 0.000 0.968 139 D CA 0.793 54.868 54.000 0.125 0.000 0.894 139 D CB -0.253 40.563 40.800 0.028 0.000 0.909 139 D HN 0.329 nan 8.370 nan 0.000 0.520 140 S N 0.045 115.812 115.700 0.112 0.000 2.527 140 S HA -0.039 4.431 4.470 0.000 0.000 0.222 140 S C 1.410 176.083 174.600 0.122 0.000 0.985 140 S CA -0.031 58.226 58.200 0.094 0.000 0.921 140 S CB -0.182 63.057 63.200 0.065 0.000 0.772 140 S HN 0.241 nan 8.310 nan 0.000 0.529 141 E N 0.170 120.474 120.200 0.174 0.000 2.489 141 E HA 0.092 4.442 4.350 0.000 0.000 0.193 141 E C -0.605 176.137 176.600 0.237 0.000 1.057 141 E CA -0.265 56.250 56.400 0.192 0.000 0.866 141 E CB -0.010 29.822 29.700 0.220 0.000 0.916 141 E HN 0.687 nan 8.360 nan 0.000 0.500 142 Y N 1.965 122.306 120.300 0.068 0.000 2.442 142 Y HA 0.109 4.660 4.550 0.000 0.000 0.330 142 Y C -0.080 175.814 175.900 -0.010 0.000 1.129 142 Y CA 0.263 58.320 58.100 -0.073 0.000 1.365 142 Y CB 0.409 38.694 38.460 -0.291 0.000 1.233 142 Y HN -0.238 nan 8.280 nan 0.000 0.529 143 R N 5.000 125.084 120.500 -0.694 0.000 2.531 143 R HA 0.071 4.411 4.340 0.000 0.000 0.293 143 R C 0.862 176.796 176.300 -0.610 0.000 1.124 143 R CA -0.573 55.271 56.100 -0.427 0.000 0.945 143 R CB 0.472 30.663 30.300 -0.180 0.000 1.195 143 R HN 0.922 nan 8.270 nan 0.000 0.433 144 H N 2.504 121.279 119.070 -0.492 0.000 2.444 144 H HA -0.212 4.344 4.556 0.000 0.000 0.294 144 H C 0.193 175.409 175.328 -0.187 0.000 1.125 144 H CA 2.550 58.433 56.048 -0.274 0.000 1.230 144 H CB 0.666 30.393 29.762 -0.058 0.000 1.361 144 H HN 0.569 nan 8.280 nan 0.000 0.508 145 E N 0.131 120.257 120.200 -0.125 0.000 2.371 145 E HA -0.050 4.300 4.350 0.000 0.000 0.194 145 E C 1.784 178.237 176.600 -0.244 0.000 1.012 145 E CA 0.678 57.000 56.400 -0.130 0.000 0.860 145 E CB -0.007 29.652 29.700 -0.068 0.000 0.811 145 E HN 0.502 nan 8.360 nan 0.000 0.502 146 D N 0.019 120.241 120.400 -0.297 0.000 2.104 146 D HA -0.102 4.538 4.640 0.000 0.000 0.194 146 D C -0.113 175.662 176.300 -0.876 0.000 0.994 146 D CA 1.216 54.919 54.000 -0.494 0.000 0.830 146 D CB 0.043 40.691 40.800 -0.254 0.000 0.959 146 D HN 0.157 nan 8.370 nan 0.000 0.452 147 F N -1.861 118.047 119.950 -0.071 0.000 2.581 147 F HA 0.503 5.030 4.527 0.000 0.000 0.311 147 F C 0.740 176.506 175.800 -0.057 0.000 1.113 147 F CA -0.931 57.055 58.000 -0.023 0.000 0.935 147 F CB 1.966 41.001 39.000 0.059 0.000 1.232 147 F HN -0.235 nan 8.300 nan 0.000 0.445 148 A N 1.502 124.397 122.820 0.126 0.000 1.930 148 A HA 0.233 4.553 4.320 0.000 0.000 0.215 148 A C 0.384 178.029 177.584 0.102 0.000 1.176 148 A CA 0.795 52.866 52.037 0.057 0.000 0.632 148 A CB -0.069 18.958 19.000 0.044 0.000 0.819 148 A HN 0.396 nan 8.150 nan 0.000 0.445 149 V N 2.276 122.288 119.914 0.164 0.000 2.328 149 V HA 0.444 4.564 4.120 0.000 0.000 0.278 149 V C -0.245 175.926 176.094 0.128 0.000 1.021 149 V CA -0.389 61.986 62.300 0.125 0.000 0.838 149 V CB 0.607 32.493 31.823 0.105 0.000 0.999 149 V HN 0.459 nan 8.190 nan 0.000 0.447 150 I N 1.730 122.373 120.570 0.120 0.000 2.797 150 I HA 0.906 5.077 4.170 0.000 0.000 0.307 150 I C -0.200 175.964 176.117 0.079 0.000 1.033 150 I CA -0.448 60.935 61.300 0.138 0.000 1.071 150 I CB 2.335 40.542 38.000 0.344 0.000 1.255 150 I HN 0.494 nan 8.210 nan 0.000 0.445 151 S N 2.158 117.888 115.700 0.049 0.000 2.566 151 S HA 0.370 4.840 4.470 0.000 0.000 0.298 151 S C -0.148 174.501 174.600 0.083 0.000 1.083 151 S CA -0.809 57.415 58.200 0.041 0.000 0.978 151 S CB 1.583 64.774 63.200 -0.016 0.000 1.073 151 S HN 0.881 nan 8.310 nan 0.000 0.491 152 N N 1.993 120.751 118.700 0.098 0.000 2.251 152 N HA 0.365 5.105 4.740 0.000 0.000 0.217 152 N C 0.619 176.235 175.510 0.177 0.000 1.124 152 N CA 0.389 53.498 53.050 0.100 0.000 0.843 152 N CB -0.025 38.455 38.487 -0.011 0.000 1.024 152 N HN 0.881 nan 8.380 nan 0.000 0.501 153 A N 0.369 123.262 122.820 0.122 0.000 5.823 153 A HA -0.251 4.069 4.320 0.000 0.000 0.273 153 A C 0.226 177.896 177.584 0.144 0.000 2.094 153 A CA 0.912 53.004 52.037 0.092 0.000 0.713 153 A CB -1.872 17.165 19.000 0.062 0.000 1.132 153 A HN 0.585 nan 8.150 nan 0.000 0.363 154 S N -2.828 112.906 115.700 0.056 0.000 2.745 154 S HA 0.596 5.066 4.470 0.000 0.000 0.306 154 S C 1.033 175.528 174.600 -0.174 0.000 1.137 154 S CA -0.007 58.107 58.200 -0.144 0.000 0.900 154 S CB 1.130 64.247 63.200 -0.139 0.000 1.176 154 S HN 1.739 nan 8.310 nan 0.000 0.520 155 C N 0.984 120.044 119.300 -0.400 0.000 2.432 155 C HA -0.023 4.438 4.460 0.000 0.000 0.277 155 C C 2.914 177.712 174.990 -0.319 0.000 1.249 155 C CA 1.296 60.206 59.018 -0.181 0.000 1.725 155 C CB -2.024 25.716 27.740 0.000 0.000 2.028 155 C HN 0.984 nan 8.230 nan 0.000 0.477 156 T N 1.099 115.466 114.554 -0.312 0.000 2.652 156 T HA -0.178 4.172 4.350 0.000 0.000 0.267 156 T C 1.812 176.334 174.700 -0.297 0.000 1.039 156 T CA 2.289 64.126 62.100 -0.439 0.000 1.153 156 T CB -0.709 68.108 68.868 -0.085 0.000 0.863 156 T HN 0.597 nan 8.240 nan 0.000 0.428 157 T N 1.981 116.447 114.554 -0.146 0.000 2.803 157 T HA -0.098 4.252 4.350 0.000 0.000 0.269 157 T C 1.874 176.532 174.700 -0.070 0.000 1.052 157 T CA 1.229 63.279 62.100 -0.084 0.000 1.136 157 T CB -0.451 68.395 68.868 -0.035 0.000 0.864 157 T HN 0.344 nan 8.240 nan 0.000 0.467 158 N N -0.400 118.270 118.700 -0.051 0.000 2.512 158 N HA 0.015 4.755 4.740 0.000 0.000 0.183 158 N C 1.709 177.185 175.510 -0.057 0.000 1.073 158 N CA 0.281 53.329 53.050 -0.003 0.000 0.911 158 N CB -0.127 38.429 38.487 0.116 0.000 0.964 158 N HN 0.413 nan 8.380 nan 0.000 0.447 159 C N -1.084 118.108 119.300 -0.180 0.000 2.525 159 C HA 0.292 4.752 4.460 0.000 0.000 0.291 159 C C 2.217 177.141 174.990 -0.109 0.000 1.351 159 C CA -0.246 58.668 59.018 -0.173 0.000 1.771 159 C CB -0.941 26.541 27.740 -0.430 0.000 2.177 159 C HN 0.403 nan 8.230 nan 0.000 0.510 160 L N 2.530 123.674 121.223 -0.131 0.000 2.007 160 L HA 0.264 4.604 4.340 0.000 0.000 0.205 160 L C 2.670 179.517 176.870 -0.039 0.000 1.073 160 L CA 2.704 57.497 54.840 -0.078 0.000 0.744 160 L CB -1.336 40.670 42.059 -0.087 0.000 0.898 160 L HN 0.324 nan 8.230 nan 0.000 0.435 161 A N 0.117 122.916 122.820 -0.034 0.000 1.917 161 A HA -0.156 4.164 4.320 0.000 0.000 0.219 161 A C 0.072 177.661 177.584 0.009 0.000 1.182 161 A CA 2.186 54.217 52.037 -0.010 0.000 0.633 161 A CB -2.110 16.887 19.000 -0.005 0.000 0.819 161 A HN 0.458 nan 8.150 nan 0.000 0.448 162 P HA -0.100 nan 4.420 nan 0.000 0.215 162 P C 1.727 179.047 177.300 0.033 0.000 1.157 162 P CA 1.349 64.463 63.100 0.023 0.000 0.863 162 P CB -0.132 31.582 31.700 0.023 0.000 0.787 163 V N 0.362 120.293 119.914 0.029 0.000 2.255 163 V HA -0.301 3.819 4.120 0.000 0.000 0.247 163 V C 2.478 178.606 176.094 0.057 0.000 1.051 163 V CA 2.438 64.765 62.300 0.044 0.000 1.018 163 V CB -1.787 30.053 31.823 0.027 0.000 0.641 163 V HN 0.099 nan 8.190 nan 0.000 0.445 164 A N -0.603 122.240 122.820 0.038 0.000 1.917 164 A HA -0.298 4.022 4.320 0.000 0.000 0.219 164 A C 2.343 179.981 177.584 0.089 0.000 1.182 164 A CA 2.255 54.320 52.037 0.047 0.000 0.633 164 A CB -0.583 18.421 19.000 0.006 0.000 0.819 164 A HN 0.431 nan 8.150 nan 0.000 0.448 165 K N -0.199 120.244 120.400 0.073 0.000 1.987 165 K HA -0.159 4.161 4.320 0.000 0.000 0.216 165 K C 2.023 178.670 176.600 0.079 0.000 1.051 165 K CA 2.082 58.419 56.287 0.084 0.000 0.942 165 K CB -0.817 31.715 32.500 0.052 0.000 0.722 165 K HN 0.287 nan 8.250 nan 0.000 0.444 166 V N 1.780 121.728 119.914 0.056 0.000 2.255 166 V HA -0.285 3.835 4.120 0.000 0.000 0.247 166 V C 2.610 178.727 176.094 0.040 0.000 1.051 166 V CA 1.610 63.928 62.300 0.030 0.000 1.018 166 V CB -0.503 31.348 31.823 0.045 0.000 0.641 166 V HN 0.235 nan 8.190 nan 0.000 0.445 167 L N -0.313 120.994 121.223 0.139 0.000 2.013 167 L HA -0.235 4.106 4.340 0.000 0.000 0.212 167 L C 2.483 179.500 176.870 0.245 0.000 1.073 167 L CA 2.335 57.341 54.840 0.276 0.000 0.753 167 L CB -1.210 40.997 42.059 0.245 0.000 0.890 167 L HN 0.508 nan 8.230 nan 0.000 0.432 168 H N -0.592 118.515 119.070 0.062 0.000 2.357 168 H HA -0.117 4.439 4.556 0.000 0.000 0.301 168 H C 1.841 177.149 175.328 -0.034 0.000 1.082 168 H CA 1.780 57.846 56.048 0.030 0.000 1.342 168 H CB -0.090 29.685 29.762 0.020 0.000 1.389 168 H HN 0.316 nan 8.280 nan 0.000 0.511 169 D N -0.327 120.006 120.400 -0.111 0.000 2.144 169 D HA -0.126 4.514 4.640 0.000 0.000 0.199 169 D C 1.597 177.728 176.300 -0.282 0.000 0.984 169 D CA 0.958 54.829 54.000 -0.215 0.000 0.834 169 D CB -0.093 40.626 40.800 -0.135 0.000 0.955 169 D HN 0.503 nan 8.370 nan 0.000 0.465 170 N N -0.944 117.515 118.700 -0.403 0.000 2.409 170 N HA 0.007 4.747 4.740 0.000 0.000 0.174 170 N C 0.756 175.675 175.510 -0.985 0.000 1.037 170 N CA 0.519 53.095 53.050 -0.790 0.000 0.898 170 N CB 0.369 38.146 38.487 -1.184 0.000 1.010 170 N HN 0.222 nan 8.380 nan 0.000 0.445 171 F N -0.511 119.445 119.950 0.009 0.000 2.876 171 F HA 0.352 4.879 4.527 0.000 0.000 0.344 171 F C 0.905 176.732 175.800 0.045 0.000 1.029 171 F CA -0.233 57.780 58.000 0.022 0.000 1.154 171 F CB 0.219 39.238 39.000 0.031 0.000 1.040 171 F HN -0.169 nan 8.300 nan 0.000 0.576 172 G N 2.893 111.815 108.800 0.204 0.000 3.316 172 G HA2 -0.228 3.732 3.960 0.000 0.000 0.445 172 G HA3 -0.228 3.732 3.960 0.000 0.000 0.445 172 G C -0.414 174.689 174.900 0.338 0.000 1.002 172 G CA -0.704 44.571 45.100 0.292 0.000 0.818 172 G HN 0.245 nan 8.290 nan 0.000 0.404 173 I N 2.472 123.281 120.570 0.399 0.000 2.588 173 I HA 0.210 4.380 4.170 0.000 0.000 0.283 173 I C 1.657 177.795 176.117 0.035 0.000 1.119 173 I CA -0.271 61.082 61.300 0.089 0.000 1.419 173 I CB 0.910 38.853 38.000 -0.094 0.000 1.394 173 I HN 0.476 nan 8.210 nan 0.000 0.562 174 I N 4.769 125.354 120.570 0.026 0.000 3.300 174 I HA 0.075 4.245 4.170 0.000 0.000 0.279 174 I C 0.267 176.376 176.117 -0.013 0.000 1.172 174 I CA 0.389 61.699 61.300 0.016 0.000 1.431 174 I CB 0.235 38.251 38.000 0.026 0.000 1.240 174 I HN 0.606 nan 8.210 nan 0.000 0.453 175 K N 0.134 120.523 120.400 -0.017 0.000 2.625 175 K HA 0.706 5.027 4.320 0.000 0.000 0.284 175 K C -0.897 175.687 176.600 -0.027 0.000 0.984 175 K CA -0.983 55.288 56.287 -0.027 0.000 0.865 175 K CB 1.721 34.210 32.500 -0.019 0.000 1.468 175 K HN -0.016 nan 8.250 nan 0.000 0.407 176 G N -0.268 108.513 108.800 -0.032 0.000 2.606 176 G HA2 0.662 4.623 3.960 0.000 0.000 0.300 176 G HA3 0.662 4.623 3.960 0.000 0.000 0.300 176 G C -1.663 173.218 174.900 -0.032 0.000 1.360 176 G CA -0.337 44.745 45.100 -0.031 0.000 0.783 176 G HN 0.666 nan 8.290 nan 0.000 0.484 177 T N -1.224 113.310 114.554 -0.033 0.000 2.942 177 T HA 0.600 4.950 4.350 0.000 0.000 0.327 177 T C -1.278 173.398 174.700 -0.039 0.000 1.360 177 T CA -0.280 61.799 62.100 -0.035 0.000 1.055 177 T CB 1.438 70.287 68.868 -0.032 0.000 1.261 177 T HN 1.494 nan 8.240 nan 0.000 0.485 178 M N 1.393 120.968 119.600 -0.041 0.000 2.531 178 M HA 0.822 5.302 4.480 0.000 0.000 0.286 178 M C -1.187 175.082 176.300 -0.051 0.000 1.232 178 M CA -0.325 54.946 55.300 -0.047 0.000 0.877 178 M CB 1.898 34.470 32.600 -0.047 0.000 1.726 178 M HN 0.319 nan 8.290 nan 0.000 0.463 179 T N 1.248 115.766 114.554 -0.059 0.000 2.906 179 T HA 0.538 4.888 4.350 0.000 0.000 0.302 179 T C -1.091 173.561 174.700 -0.080 0.000 1.002 179 T CA -0.525 61.533 62.100 -0.070 0.000 0.988 179 T CB 1.255 70.082 68.868 -0.068 0.000 0.972 179 T HN 0.880 nan 8.240 nan 0.000 0.447 180 T N 2.598 117.093 114.554 -0.098 0.000 2.799 180 T HA 0.459 4.809 4.350 0.000 0.000 0.286 180 T C -0.188 174.388 174.700 -0.207 0.000 0.973 180 T CA -0.298 61.745 62.100 -0.095 0.000 1.035 180 T CB 0.402 69.245 68.868 -0.041 0.000 0.932 180 T HN 0.455 nan 8.240 nan 0.000 0.469 181 T N 6.726 121.204 114.554 -0.127 0.000 2.947 181 T HA 0.353 4.703 4.350 0.000 0.000 0.337 181 T C -0.312 174.360 174.700 -0.046 0.000 1.139 181 T CA -0.605 61.420 62.100 -0.124 0.000 0.992 181 T CB -0.382 68.445 68.868 -0.068 0.000 1.043 181 T HN 0.792 nan 8.240 nan 0.000 0.498 182 H N -0.079 118.990 119.070 -0.002 0.000 2.670 182 H HA 0.701 5.257 4.556 0.000 0.000 0.361 182 H C -0.177 175.104 175.328 -0.079 0.000 1.169 182 H CA -1.171 54.849 56.048 -0.048 0.000 1.198 182 H CB 1.140 30.916 29.762 0.024 0.000 1.700 182 H HN 0.270 nan 8.280 nan 0.000 0.542 183 S N 0.526 116.232 115.700 0.009 0.000 2.629 183 S HA -0.004 4.466 4.470 0.000 0.000 0.250 183 S C 0.260 174.793 174.600 -0.111 0.000 1.318 183 S CA -0.587 57.487 58.200 -0.210 0.000 0.970 183 S CB -0.127 62.827 63.200 -0.409 0.000 0.996 183 S HN 0.519 nan 8.310 nan 0.000 0.563 202 R N -0.147 120.365 120.500 0.020 0.000 2.795 202 R HA 0.679 5.019 4.340 0.000 0.000 0.275 202 R C 0.126 176.439 176.300 0.022 0.000 0.981 202 R CA -0.182 55.929 56.100 0.018 0.000 0.917 202 R CB 1.443 31.755 30.300 0.019 0.000 1.202 202 R HN 0.639 nan 8.270 nan 0.000 0.469 203 A N 1.629 124.460 122.820 0.018 0.000 2.625 203 A HA 0.055 4.375 4.320 0.000 0.000 0.289 203 A C 1.347 178.950 177.584 0.032 0.000 1.411 203 A CA 0.974 53.022 52.037 0.018 0.000 1.035 203 A CB -0.718 18.290 19.000 0.014 0.000 0.992 203 A HN 0.794 nan 8.150 nan 0.000 0.580 204 A N 2.407 125.253 122.820 0.042 0.000 2.172 204 A HA 0.198 4.518 4.320 0.000 0.000 0.216 204 A C 2.167 179.807 177.584 0.095 0.000 1.154 204 A CA 1.564 53.645 52.037 0.074 0.000 0.701 204 A CB -0.312 18.747 19.000 0.098 0.000 0.789 204 A HN 1.559 nan 8.150 nan 0.000 0.465 205 A N -0.370 122.488 122.820 0.064 0.000 2.066 205 A HA 0.164 4.484 4.320 0.000 0.000 0.218 205 A C 1.837 179.461 177.584 0.066 0.000 1.157 205 A CA 1.624 53.703 52.037 0.071 0.000 0.670 205 A CB -0.436 18.577 19.000 0.022 0.000 0.804 205 A HN 1.117 nan 8.150 nan 0.000 0.453 206 V N -4.111 115.833 119.914 0.049 0.000 3.556 206 V HA 0.289 4.409 4.120 0.000 0.000 0.287 206 V C 0.131 176.248 176.094 0.038 0.000 1.422 206 V CA -0.457 61.867 62.300 0.039 0.000 1.038 206 V CB -0.598 31.241 31.823 0.027 0.000 0.850 206 V HN 0.323 nan 8.190 nan 0.000 0.437 207 N N 0.443 119.170 118.700 0.044 0.000 2.741 207 N HA 0.637 5.377 4.740 0.000 0.000 0.310 207 N C -1.128 174.408 175.510 0.044 0.000 1.295 207 N CA -0.571 52.502 53.050 0.038 0.000 0.893 207 N CB 2.567 41.075 38.487 0.034 0.000 1.247 207 N HN 0.129 nan 8.380 nan 0.000 0.596 208 I N 1.581 122.171 120.570 0.034 0.000 2.420 208 I HA 0.202 4.372 4.170 0.000 0.000 0.282 208 I C -0.832 175.302 176.117 0.029 0.000 1.019 208 I CA -0.637 60.681 61.300 0.030 0.000 1.130 208 I CB 1.627 39.637 38.000 0.017 0.000 1.262 208 I HN 0.018 nan 8.210 nan 0.000 0.454 209 V N 8.623 128.561 119.914 0.041 0.000 2.333 209 V HA 0.301 4.421 4.120 0.000 0.000 0.274 209 V C -2.219 173.893 176.094 0.030 0.000 1.028 209 V CA -1.845 60.478 62.300 0.039 0.000 0.851 209 V CB 1.010 32.865 31.823 0.055 0.000 1.000 209 V HN 0.518 nan 8.190 nan 0.000 0.456 210 P HA 0.344 nan 4.420 nan 0.000 0.271 210 P C -0.184 177.126 177.300 0.017 0.000 1.216 210 P CA 0.336 63.438 63.100 0.004 0.000 0.776 210 P CB 0.816 32.516 31.700 -0.000 0.000 0.881 211 T N 0.251 114.813 114.554 0.014 0.000 2.802 211 T HA 0.484 4.834 4.350 0.000 0.000 0.311 211 T C -0.645 174.068 174.700 0.022 0.000 1.405 211 T CA -0.492 61.628 62.100 0.033 0.000 1.016 211 T CB 0.595 69.507 68.868 0.074 0.000 1.352 211 T HN 0.416 nan 8.240 nan 0.000 0.498 212 T N 0.262 114.832 114.554 0.027 0.000 2.766 212 T HA 0.601 4.952 4.350 0.000 0.000 0.295 212 T C 0.064 174.784 174.700 0.033 0.000 1.024 212 T CA -0.433 61.678 62.100 0.018 0.000 1.018 212 T CB 1.175 70.051 68.868 0.014 0.000 1.002 212 T HN 0.716 nan 8.240 nan 0.000 0.532 213 T N -0.738 113.827 114.554 0.019 0.000 3.105 213 T HA 0.563 4.913 4.350 0.000 0.000 0.321 213 T C 0.848 175.552 174.700 0.007 0.000 1.135 213 T CA -0.135 61.982 62.100 0.028 0.000 1.053 213 T CB 1.003 69.885 68.868 0.024 0.000 1.133 213 T HN 0.912 nan 8.240 nan 0.000 0.463 214 G N 1.676 110.479 108.800 0.005 0.000 3.088 214 G HA2 0.379 4.339 3.960 0.000 0.000 0.217 214 G HA3 0.379 4.339 3.960 0.000 0.000 0.217 214 G C 1.573 176.462 174.900 -0.017 0.000 1.159 214 G CA 0.621 45.716 45.100 -0.009 0.000 0.760 214 G HN 0.954 nan 8.290 nan 0.000 0.550 215 A N 1.281 124.092 122.820 -0.016 0.000 1.986 215 A HA 0.141 4.461 4.320 0.000 0.000 0.220 215 A C 2.728 180.291 177.584 -0.035 0.000 1.171 215 A CA 2.231 54.250 52.037 -0.030 0.000 0.640 215 A CB -0.567 18.412 19.000 -0.035 0.000 0.811 215 A HN 0.665 nan 8.150 nan 0.000 0.451 216 A N -0.068 122.734 122.820 -0.031 0.000 1.845 216 A HA -0.186 4.134 4.320 0.000 0.000 0.215 216 A C 2.129 179.692 177.584 -0.035 0.000 1.195 216 A CA 1.871 53.887 52.037 -0.035 0.000 0.616 216 A CB -0.493 18.488 19.000 -0.031 0.000 0.832 216 A HN 0.543 nan 8.150 nan 0.000 0.443 217 K N -0.320 120.062 120.400 -0.031 0.000 2.097 217 K HA -0.002 4.318 4.320 0.000 0.000 0.205 217 K C 2.299 178.878 176.600 -0.036 0.000 1.050 217 K CA 0.964 57.232 56.287 -0.032 0.000 0.938 217 K CB -0.367 32.117 32.500 -0.027 0.000 0.718 217 K HN 0.436 nan 8.250 nan 0.000 0.442 218 A N 1.311 124.109 122.820 -0.036 0.000 1.927 218 A HA -0.189 4.131 4.320 0.000 0.000 0.220 218 A C 2.369 179.928 177.584 -0.042 0.000 1.185 218 A CA 1.835 53.847 52.037 -0.041 0.000 0.639 218 A CB -0.936 18.042 19.000 -0.036 0.000 0.820 218 A HN 0.096 nan 8.150 nan 0.000 0.451 219 V N -0.235 119.655 119.914 -0.039 0.000 2.469 219 V HA -0.276 3.844 4.120 0.000 0.000 0.251 219 V C 2.965 179.037 176.094 -0.036 0.000 1.064 219 V CA 1.824 64.102 62.300 -0.036 0.000 1.066 219 V CB -1.276 30.524 31.823 -0.038 0.000 0.667 219 V HN 0.653 nan 8.190 nan 0.000 0.461 220 A N -0.159 122.637 122.820 -0.040 0.000 1.972 220 A HA -0.147 4.173 4.320 0.000 0.000 0.219 220 A C 2.198 179.760 177.584 -0.036 0.000 1.169 220 A CA 1.650 53.664 52.037 -0.037 0.000 0.635 220 A CB -0.444 18.534 19.000 -0.036 0.000 0.810 220 A HN 0.535 nan 8.150 nan 0.000 0.446 221 L N -0.264 120.930 121.223 -0.049 0.000 2.046 221 L HA -0.138 4.202 4.340 0.000 0.000 0.208 221 L C 2.331 179.161 176.870 -0.066 0.000 1.077 221 L CA 1.585 56.384 54.840 -0.069 0.000 0.747 221 L CB -0.475 41.524 42.059 -0.100 0.000 0.896 221 L HN 0.438 nan 8.230 nan 0.000 0.432 222 V N -3.752 116.133 119.914 -0.047 0.000 3.649 222 V HA 0.220 4.340 4.120 0.000 0.000 0.275 222 V C 0.946 177.044 176.094 0.007 0.000 1.281 222 V CA 0.215 62.502 62.300 -0.023 0.000 1.143 222 V CB -0.077 31.740 31.823 -0.010 0.000 0.892 222 V HN 0.291 nan 8.190 nan 0.000 0.441 223 I N 0.293 120.865 120.570 0.003 0.000 2.878 223 I HA 0.280 4.450 4.170 0.000 0.000 0.286 223 I C -2.107 174.016 176.117 0.011 0.000 1.593 223 I CA -1.285 60.030 61.300 0.024 0.000 0.806 223 I CB 1.739 39.756 38.000 0.028 0.000 1.811 223 I HN 0.015 nan 8.210 nan 0.000 0.593 224 P HA -0.223 nan 4.420 nan 0.000 0.218 224 P C 1.277 178.585 177.300 0.012 0.000 1.150 224 P CA 1.587 64.691 63.100 0.008 0.000 0.841 224 P CB 0.310 32.019 31.700 0.015 0.000 0.784 225 E N -0.901 119.323 120.200 0.040 0.000 2.204 225 E HA -0.104 4.246 4.350 0.000 0.000 0.195 225 E C 1.347 177.936 176.600 -0.020 0.000 0.990 225 E CA 0.642 57.077 56.400 0.059 0.000 0.821 225 E CB -0.419 29.396 29.700 0.192 0.000 0.750 225 E HN 0.302 nan 8.360 nan 0.000 0.477 226 L N 1.095 122.271 121.223 -0.079 0.000 2.627 226 L HA 0.066 4.407 4.340 0.000 0.000 0.232 226 L C 0.634 177.458 176.870 -0.077 0.000 1.150 226 L CA -0.266 54.489 54.840 -0.142 0.000 0.917 226 L CB -0.180 41.773 42.059 -0.177 0.000 1.104 226 L HN -0.104 nan 8.230 nan 0.000 0.445 227 K N 1.440 121.813 120.400 -0.044 0.000 2.472 227 K HA 0.128 4.448 4.320 0.000 0.000 0.280 227 K C 1.231 177.812 176.600 -0.032 0.000 1.028 227 K CA 1.009 57.277 56.287 -0.032 0.000 1.045 227 K CB 0.187 32.676 32.500 -0.018 0.000 0.902 227 K HN 0.236 nan 8.250 nan 0.000 0.478 228 G N 3.812 112.594 108.800 -0.031 0.000 2.166 228 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 228 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 228 G C 0.533 175.414 174.900 -0.032 0.000 0.986 228 G CA 0.908 45.992 45.100 -0.027 0.000 0.683 228 G HN 0.693 nan 8.290 nan 0.000 0.527 229 K N -0.991 119.382 120.400 -0.046 0.000 2.355 229 K HA 0.449 4.769 4.320 0.000 0.000 0.198 229 K C 0.770 177.338 176.600 -0.053 0.000 1.039 229 K CA 0.115 56.370 56.287 -0.053 0.000 1.075 229 K CB 0.510 32.963 32.500 -0.079 0.000 0.870 229 K HN 0.374 nan 8.250 nan 0.000 0.540 230 L N 0.509 121.703 121.223 -0.049 0.000 2.354 230 L HA 0.453 4.793 4.340 0.000 0.000 0.264 230 L C -0.760 176.088 176.870 -0.037 0.000 1.008 230 L CA -1.057 53.756 54.840 -0.045 0.000 0.819 230 L CB 1.912 43.941 42.059 -0.051 0.000 1.339 230 L HN -0.038 nan 8.230 nan 0.000 0.420 231 N N -0.176 118.504 118.700 -0.034 0.000 2.405 231 N HA 0.680 5.421 4.740 0.000 0.000 0.274 231 N C -1.168 174.323 175.510 -0.031 0.000 1.170 231 N CA -0.259 52.773 53.050 -0.030 0.000 0.848 231 N CB 3.067 41.538 38.487 -0.026 0.000 1.629 231 N HN 0.808 nan 8.380 nan 0.000 0.481 232 G N 0.382 109.164 108.800 -0.030 0.000 2.725 232 G HA2 0.826 4.786 3.960 0.000 0.000 0.288 232 G HA3 0.826 4.786 3.960 0.000 0.000 0.288 232 G C -1.338 173.543 174.900 -0.032 0.000 1.399 232 G CA -0.343 44.737 45.100 -0.034 0.000 0.859 232 G HN 0.425 nan 8.290 nan 0.000 0.479 233 I N -0.154 120.391 120.570 -0.042 0.000 2.752 233 I HA 0.595 4.765 4.170 0.000 0.000 0.295 233 I C -0.219 175.854 176.117 -0.073 0.000 1.219 233 I CA -0.956 60.318 61.300 -0.044 0.000 1.030 233 I CB 2.454 40.429 38.000 -0.040 0.000 1.259 233 I HN 0.733 nan 8.210 nan 0.000 0.423 234 A N 6.772 129.542 122.820 -0.083 0.000 2.355 234 A HA 0.933 5.253 4.320 0.000 0.000 0.324 234 A C -1.299 176.195 177.584 -0.149 0.000 1.117 234 A CA -0.491 51.438 52.037 -0.179 0.000 0.785 234 A CB 1.305 20.183 19.000 -0.204 0.000 1.254 234 A HN 0.631 nan 8.150 nan 0.000 0.453 235 L N 2.240 123.337 121.223 -0.210 0.000 2.372 235 L HA 0.467 4.807 4.340 0.000 0.000 0.274 235 L C -0.067 176.748 176.870 -0.091 0.000 0.988 235 L CA -0.431 54.345 54.840 -0.106 0.000 0.833 235 L CB 1.850 43.863 42.059 -0.077 0.000 1.236 235 L HN 0.748 nan 8.230 nan 0.000 0.410 236 R N 2.687 123.200 120.500 0.022 0.000 2.254 236 R HA 0.560 4.900 4.340 0.000 0.000 0.318 236 R C -0.520 175.826 176.300 0.076 0.000 1.031 236 R CA -0.503 55.671 56.100 0.125 0.000 0.905 236 R CB 1.888 32.292 30.300 0.173 0.000 1.050 236 R HN 0.472 nan 8.270 nan 0.000 0.456 237 V N 0.582 120.531 119.914 0.059 0.000 2.815 237 V HA 0.486 4.606 4.120 0.000 0.000 0.314 237 V C -2.473 173.620 176.094 -0.001 0.000 1.064 237 V CA -2.710 59.605 62.300 0.026 0.000 0.952 237 V CB 2.175 33.998 31.823 0.000 0.000 1.020 237 V HN 0.562 nan 8.190 nan 0.000 0.439 238 P HA 0.220 nan 4.420 nan 0.000 0.246 238 P C 0.062 177.333 177.300 -0.048 0.000 1.686 238 P CA 0.392 63.582 63.100 0.149 0.000 0.867 238 P CB -0.377 31.431 31.700 0.180 0.000 1.733 239 T N 1.888 116.258 114.554 -0.307 0.000 2.913 239 T HA 0.198 4.549 4.350 0.000 0.000 0.287 239 T C -1.273 173.067 174.700 -0.601 0.000 1.008 239 T CA -1.679 60.241 62.100 -0.300 0.000 1.067 239 T CB 0.884 69.647 68.868 -0.175 0.000 0.996 239 T HN 0.040 nan 8.240 nan 0.000 0.513 240 P HA -0.065 nan 4.420 nan 0.000 0.208 240 P C 0.081 177.293 177.300 -0.147 0.000 1.200 240 P CA 1.513 64.545 63.100 -0.115 0.000 0.924 240 P CB 0.367 32.062 31.700 -0.009 0.000 0.774 241 N N -0.844 117.794 118.700 -0.104 0.000 2.262 241 N HA 0.138 4.878 4.740 0.000 0.000 0.145 241 N C -0.196 175.257 175.510 -0.096 0.000 1.399 241 N CA -0.529 52.478 53.050 -0.071 0.000 1.086 241 N CB -1.040 37.431 38.487 -0.027 0.000 1.203 241 N HN -0.263 nan 8.380 nan 0.000 0.365 242 V N 1.261 121.140 119.914 -0.058 0.000 3.005 242 V HA -0.073 4.047 4.120 0.000 0.000 0.287 242 V C 0.286 176.333 176.094 -0.079 0.000 1.344 242 V CA 0.637 62.910 62.300 -0.045 0.000 1.410 242 V CB -0.031 31.795 31.823 0.005 0.000 0.913 242 V HN 0.446 nan 8.190 nan 0.000 0.525 243 S N 1.808 117.357 115.700 -0.253 0.000 2.810 243 S HA 0.859 5.329 4.470 0.000 0.000 0.315 243 S C -0.536 174.004 174.600 -0.100 0.000 1.138 243 S CA -0.410 57.606 58.200 -0.307 0.000 0.889 243 S CB 2.209 64.958 63.200 -0.751 0.000 1.236 243 S HN 0.863 nan 8.310 nan 0.000 0.548 244 V N 1.184 121.085 119.914 -0.022 0.000 3.120 244 V HA 0.794 4.914 4.120 0.000 0.000 0.303 244 V C -1.590 174.548 176.094 0.073 0.000 1.238 244 V CA -0.608 61.684 62.300 -0.013 0.000 1.008 244 V CB 1.940 33.505 31.823 -0.431 0.000 1.064 244 V HN 0.867 nan 8.190 nan 0.000 0.434 245 V N 1.824 121.750 119.914 0.019 0.000 2.628 245 V HA 0.790 4.910 4.120 0.000 0.000 0.306 245 V C -1.007 175.024 176.094 -0.105 0.000 1.045 245 V CA -0.341 61.952 62.300 -0.012 0.000 0.905 245 V CB 1.884 33.700 31.823 -0.011 0.000 0.997 245 V HN 0.938 nan 8.190 nan 0.000 0.436 246 D N 4.082 124.426 120.400 -0.093 0.000 2.461 246 D HA 0.395 5.035 4.640 0.000 0.000 0.240 246 D C -1.123 175.133 176.300 -0.075 0.000 1.094 246 D CA -0.212 53.727 54.000 -0.102 0.000 0.868 246 D CB 1.516 42.257 40.800 -0.099 0.000 1.062 246 D HN 0.682 nan 8.370 nan 0.000 0.530 247 L N 4.828 126.009 121.223 -0.069 0.000 2.265 247 L HA 0.459 4.799 4.340 0.000 0.000 0.289 247 L C -1.357 175.486 176.870 -0.045 0.000 1.033 247 L CA -0.572 54.238 54.840 -0.051 0.000 0.814 247 L CB 1.542 43.577 42.059 -0.040 0.000 1.203 247 L HN 0.110 nan 8.230 nan 0.000 0.423 248 V N 6.452 126.341 119.914 -0.041 0.000 2.350 248 V HA 0.585 4.705 4.120 0.000 0.000 0.285 248 V C -0.375 175.701 176.094 -0.031 0.000 1.014 248 V CA -0.469 61.808 62.300 -0.038 0.000 0.831 248 V CB 1.624 33.424 31.823 -0.038 0.000 1.000 248 V HN 0.636 nan 8.190 nan 0.000 0.433 249 V N 2.512 122.410 119.914 -0.026 0.000 2.823 249 V HA 0.667 4.787 4.120 0.000 0.000 0.312 249 V C -0.572 175.512 176.094 -0.016 0.000 1.072 249 V CA -0.832 61.458 62.300 -0.016 0.000 0.937 249 V CB 1.920 33.744 31.823 0.001 0.000 1.013 249 V HN 0.840 nan 8.190 nan 0.000 0.430 250 Q N 2.627 122.423 119.800 -0.007 0.000 2.368 250 Q HA 0.624 4.964 4.340 0.000 0.000 0.256 250 Q C -0.461 175.552 176.000 0.021 0.000 0.980 250 Q CA -0.593 55.208 55.803 -0.004 0.000 0.887 250 Q CB 1.757 30.492 28.738 -0.004 0.000 1.221 250 Q HN 1.104 nan 8.270 nan 0.000 0.458 251 V N 1.239 121.168 119.914 0.025 0.000 3.262 251 V HA 0.376 4.496 4.120 0.000 0.000 0.313 251 V C 0.749 176.890 176.094 0.077 0.000 1.070 251 V CA -0.349 61.999 62.300 0.080 0.000 1.049 251 V CB 1.510 33.398 31.823 0.109 0.000 1.157 251 V HN 0.805 nan 8.190 nan 0.000 0.454 252 E N 0.128 120.398 120.200 0.116 0.000 2.045 252 E HA 0.104 4.454 4.350 0.000 0.000 0.190 252 E C 0.455 177.111 176.600 0.093 0.000 0.968 252 E CA 0.608 57.062 56.400 0.090 0.000 0.813 252 E CB 0.039 29.794 29.700 0.091 0.000 0.780 252 E HN 0.644 nan 8.360 nan 0.000 0.455 253 K N 3.410 123.897 120.400 0.145 0.000 2.349 253 K HA 0.139 4.459 4.320 0.000 0.000 0.289 253 K C -2.291 174.383 176.600 0.123 0.000 1.064 253 K CA -1.421 54.957 56.287 0.151 0.000 0.947 253 K CB 0.633 33.271 32.500 0.229 0.000 1.007 253 K HN 0.055 nan 8.250 nan 0.000 0.478 254 P HA -0.012 nan 4.420 nan 0.000 0.271 254 P C -0.463 176.836 177.300 -0.001 0.000 1.216 254 P CA -0.021 63.084 63.100 0.009 0.000 0.776 254 P CB 1.133 32.838 31.700 0.008 0.000 0.881 255 T N 0.119 114.623 114.554 -0.083 0.000 2.654 255 T HA 0.774 5.124 4.350 0.000 0.000 0.289 255 T C 0.011 174.652 174.700 -0.099 0.000 1.062 255 T CA -0.870 61.169 62.100 -0.101 0.000 1.041 255 T CB 0.992 69.692 68.868 -0.280 0.000 1.417 255 T HN 0.502 nan 8.240 nan 0.000 0.510 256 I N -2.034 118.487 120.570 -0.083 0.000 2.730 256 I HA 0.572 4.743 4.170 0.000 0.000 0.298 256 I C 1.027 177.111 176.117 -0.055 0.000 1.089 256 I CA -1.033 60.233 61.300 -0.056 0.000 1.041 256 I CB 2.001 39.990 38.000 -0.018 0.000 1.235 256 I HN 0.640 nan 8.210 nan 0.000 0.423 257 T N 1.435 115.962 114.554 -0.044 0.000 2.624 257 T HA -0.275 4.075 4.350 0.000 0.000 0.266 257 T C 1.478 176.185 174.700 0.011 0.000 1.050 257 T CA 2.544 64.630 62.100 -0.024 0.000 1.163 257 T CB -0.380 68.482 68.868 -0.009 0.000 0.861 257 T HN 0.852 nan 8.240 nan 0.000 0.443 258 E N 0.556 120.769 120.200 0.022 0.000 2.097 258 E HA -0.261 4.089 4.350 0.000 0.000 0.196 258 E C 2.300 178.934 176.600 0.058 0.000 1.000 258 E CA 1.433 57.860 56.400 0.046 0.000 0.804 258 E CB -0.160 29.562 29.700 0.037 0.000 0.740 258 E HN 0.631 nan 8.360 nan 0.000 0.454 259 Q N 0.046 119.875 119.800 0.048 0.000 2.245 259 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 259 Q C 2.158 178.243 176.000 0.142 0.000 0.955 259 Q CA 0.654 56.509 55.803 0.087 0.000 0.870 259 Q CB 0.382 29.175 28.738 0.092 0.000 0.945 259 Q HN 0.197 nan 8.270 nan 0.000 0.461 260 V N 1.475 121.424 119.914 0.058 0.000 2.379 260 V HA -0.230 3.890 4.120 0.000 0.000 0.245 260 V C 1.661 177.852 176.094 0.161 0.000 1.044 260 V CA 1.891 64.237 62.300 0.076 0.000 1.036 260 V CB -0.553 31.209 31.823 -0.102 0.000 0.664 260 V HN 0.451 nan 8.190 nan 0.000 0.453 261 N N -0.508 118.280 118.700 0.146 0.000 2.396 261 N HA -0.171 4.569 4.740 0.000 0.000 0.180 261 N C 1.803 177.385 175.510 0.121 0.000 1.028 261 N CA 0.843 54.042 53.050 0.249 0.000 0.893 261 N CB 0.060 38.728 38.487 0.302 0.000 0.967 261 N HN 0.555 nan 8.380 nan 0.000 0.440 262 E N 0.605 120.846 120.200 0.069 0.000 2.047 262 E HA -0.138 4.212 4.350 0.000 0.000 0.191 262 E C 2.199 178.776 176.600 -0.038 0.000 0.987 262 E CA 1.008 57.398 56.400 -0.017 0.000 0.799 262 E CB 0.185 29.901 29.700 0.027 0.000 0.752 262 E HN 0.254 nan 8.360 nan 0.000 0.449 263 V N -0.828 119.120 119.914 0.057 0.000 2.427 263 V HA -0.173 3.947 4.120 0.000 0.000 0.248 263 V C 2.119 178.218 176.094 0.008 0.000 1.051 263 V CA 1.315 63.633 62.300 0.030 0.000 1.048 263 V CB -0.636 31.222 31.823 0.058 0.000 0.666 263 V HN 0.210 nan 8.190 nan 0.000 0.456 264 L N -0.065 121.195 121.223 0.061 0.000 2.131 264 L HA -0.178 4.162 4.340 0.000 0.000 0.210 264 L C 2.973 179.824 176.870 -0.031 0.000 1.092 264 L CA 2.279 57.171 54.840 0.087 0.000 0.759 264 L CB -0.526 41.668 42.059 0.225 0.000 0.903 264 L HN 0.478 nan 8.230 nan 0.000 0.435 265 Q N -0.234 119.362 119.800 -0.339 0.000 2.123 265 Q HA -0.181 4.159 4.340 0.000 0.000 0.199 265 Q C 2.205 178.050 176.000 -0.258 0.000 0.966 265 Q CA 0.933 56.353 55.803 -0.639 0.000 0.845 265 Q CB 0.248 28.288 28.738 -1.164 0.000 0.907 265 Q HN 0.199 nan 8.270 nan 0.000 0.439 266 K N 0.481 120.779 120.400 -0.170 0.000 2.026 266 K HA -0.112 4.208 4.320 0.000 0.000 0.208 266 K C 1.951 178.517 176.600 -0.058 0.000 1.048 266 K CA 1.300 57.530 56.287 -0.094 0.000 0.929 266 K CB -0.535 31.924 32.500 -0.069 0.000 0.713 266 K HN 0.291 nan 8.250 nan 0.000 0.439 267 A N 1.220 124.015 122.820 -0.041 0.000 1.908 267 A HA -0.183 4.137 4.320 0.000 0.000 0.218 267 A C 2.168 179.755 177.584 0.005 0.000 1.181 267 A CA 2.562 54.592 52.037 -0.012 0.000 0.627 267 A CB -0.711 18.293 19.000 0.007 0.000 0.818 267 A HN 0.478 nan 8.150 nan 0.000 0.445 268 S N -0.981 114.725 115.700 0.011 0.000 2.555 268 S HA -0.088 4.382 4.470 0.000 0.000 0.230 268 S C 1.394 176.010 174.600 0.027 0.000 0.978 268 S CA 1.145 59.371 58.200 0.043 0.000 0.934 268 S CB -0.256 63.003 63.200 0.098 0.000 0.766 268 S HN 0.719 nan 8.310 nan 0.000 0.533 269 Q N 0.501 120.300 119.800 -0.002 0.000 2.217 269 Q HA 0.214 4.554 4.340 0.000 0.000 0.217 269 Q C 1.152 177.150 176.000 -0.003 0.000 0.844 269 Q CA 0.661 56.463 55.803 -0.001 0.000 0.957 269 Q CB 1.118 29.845 28.738 -0.018 0.000 1.127 269 Q HN 0.813 nan 8.270 nan 0.000 0.503 270 T N -4.053 110.498 114.554 -0.005 0.000 1.930 270 T HA -0.004 4.347 4.350 0.000 0.000 0.170 270 T C 1.767 176.466 174.700 -0.002 0.000 0.695 270 T CA 0.596 62.692 62.100 -0.006 0.000 1.111 270 T CB -0.572 68.287 68.868 -0.015 0.000 2.969 270 T HN 0.034 nan 8.240 nan 0.000 0.407 271 T N 1.414 115.964 114.554 -0.006 0.000 2.684 271 T HA -0.163 4.187 4.350 0.000 0.000 0.267 271 T C 1.514 176.217 174.700 0.005 0.000 1.032 271 T CA 1.803 63.901 62.100 -0.003 0.000 1.155 271 T CB -0.735 68.128 68.868 -0.009 0.000 0.857 271 T HN 0.430 nan 8.240 nan 0.000 0.457 272 M N 0.559 120.165 119.600 0.010 0.000 2.576 272 M HA 0.430 4.910 4.480 0.000 0.000 0.322 272 M C 0.272 176.587 176.300 0.024 0.000 1.184 272 M CA -0.557 54.754 55.300 0.019 0.000 0.967 272 M CB 0.089 32.705 32.600 0.027 0.000 1.372 272 M HN 0.134 nan 8.290 nan 0.000 0.509 273 K N 1.580 121.991 120.400 0.019 0.000 2.447 273 K HA 0.296 4.616 4.320 0.000 0.000 0.281 273 K C 1.218 177.833 176.600 0.025 0.000 1.031 273 K CA 1.643 57.944 56.287 0.024 0.000 1.019 273 K CB -0.030 32.480 32.500 0.016 0.000 0.918 273 K HN 0.531 nan 8.250 nan 0.000 0.476 274 G N 4.066 112.887 108.800 0.035 0.000 2.268 274 G HA2 -0.262 3.698 3.960 0.000 0.000 0.240 274 G HA3 -0.262 3.698 3.960 0.000 0.000 0.240 274 G C 0.671 175.591 174.900 0.033 0.000 1.010 274 G CA 0.264 45.384 45.100 0.033 0.000 0.618 274 G HN 0.488 nan 8.290 nan 0.000 0.516 275 I N 0.712 121.301 120.570 0.032 0.000 2.512 275 I HA 0.370 4.540 4.170 0.000 0.000 0.247 275 I C 1.539 177.686 176.117 0.050 0.000 1.094 275 I CA 0.560 61.880 61.300 0.033 0.000 1.427 275 I CB -0.668 37.347 38.000 0.024 0.000 1.149 275 I HN 0.183 nan 8.210 nan 0.000 0.438 276 I N 1.805 122.410 120.570 0.057 0.000 2.354 276 I HA 0.219 4.389 4.170 0.000 0.000 0.292 276 I C 0.289 176.464 176.117 0.096 0.000 0.989 276 I CA -0.443 60.901 61.300 0.074 0.000 1.188 276 I CB 1.614 39.660 38.000 0.077 0.000 1.342 276 I HN 0.022 nan 8.210 nan 0.000 0.457 277 K N 6.369 126.829 120.400 0.101 0.000 2.185 277 K HA 0.278 4.598 4.320 0.000 0.000 0.269 277 K C -1.501 175.190 176.600 0.153 0.000 0.987 277 K CA -0.554 55.806 56.287 0.122 0.000 0.865 277 K CB 1.179 33.739 32.500 0.101 0.000 1.090 277 K HN 0.502 nan 8.250 nan 0.000 0.450 278 Y N 3.046 123.380 120.300 0.056 0.000 2.434 278 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 278 Y C -0.740 175.210 175.900 0.082 0.000 0.965 278 Y CA -0.140 57.995 58.100 0.059 0.000 1.205 278 Y CB 1.193 39.686 38.460 0.054 0.000 1.121 278 Y HN 0.502 nan 8.280 nan 0.000 0.507 279 S N 4.413 119.984 115.700 -0.216 0.000 2.451 279 S HA 0.262 4.732 4.470 0.000 0.000 0.301 279 S C 0.245 174.685 174.600 -0.266 0.000 1.116 279 S CA -0.397 57.750 58.200 -0.089 0.000 1.093 279 S CB 0.546 63.821 63.200 0.125 0.000 1.017 279 S HN 0.889 nan 8.310 nan 0.000 0.482 280 D N 4.130 124.449 120.400 -0.135 0.000 2.479 280 D HA 0.072 4.712 4.640 0.000 0.000 0.221 280 D C 0.313 176.617 176.300 0.008 0.000 1.104 280 D CA -0.094 53.842 54.000 -0.106 0.000 0.849 280 D CB -0.100 40.688 40.800 -0.020 0.000 1.072 280 D HN 0.411 nan 8.370 nan 0.000 0.502 281 L N 2.790 124.038 121.223 0.042 0.000 2.456 281 L HA 0.190 4.530 4.340 0.000 0.000 0.272 281 L C -1.903 175.003 176.870 0.060 0.000 1.189 281 L CA -1.398 53.471 54.840 0.047 0.000 0.846 281 L CB 0.003 42.087 42.059 0.041 0.000 1.111 281 L HN -0.128 nan 8.230 nan 0.000 0.475 282 P HA 0.231 nan 4.420 nan 0.000 0.273 282 P C -0.936 176.372 177.300 0.013 0.000 1.319 282 P CA 0.266 63.393 63.100 0.045 0.000 0.885 282 P CB 0.495 32.212 31.700 0.027 0.000 1.015 283 L N 3.148 124.391 121.223 0.032 0.000 2.250 283 L HA 0.710 5.050 4.340 0.000 0.000 0.252 283 L C 0.513 177.313 176.870 -0.116 0.000 1.054 283 L CA -1.328 53.446 54.840 -0.110 0.000 0.856 283 L CB 1.875 43.759 42.059 -0.291 0.000 1.443 283 L HN 0.125 nan 8.230 nan 0.000 0.427 284 V N -3.861 115.853 119.914 -0.333 0.000 3.156 284 V HA 0.539 4.659 4.120 0.000 0.000 0.311 284 V C 0.745 176.440 176.094 -0.664 0.000 1.208 284 V CA -0.440 61.644 62.300 -0.360 0.000 1.063 284 V CB 1.165 32.867 31.823 -0.202 0.000 1.098 284 V HN 0.755 nan 8.190 nan 0.000 0.452 285 S N 1.132 116.443 115.700 -0.649 0.000 2.452 285 S HA -0.270 4.201 4.470 0.000 0.000 0.253 285 S C 2.006 176.358 174.600 -0.413 0.000 1.061 285 S CA 2.850 60.709 58.200 -0.568 0.000 1.273 285 S CB -0.877 62.162 63.200 -0.269 0.000 1.191 285 S HN 1.010 nan 8.310 nan 0.000 0.430 286 S N 1.618 117.137 115.700 -0.302 0.000 2.399 286 S HA -0.233 4.237 4.470 0.000 0.000 0.235 286 S C 1.483 175.883 174.600 -0.334 0.000 1.063 286 S CA 1.676 59.726 58.200 -0.250 0.000 1.070 286 S CB -0.896 62.185 63.200 -0.199 0.000 0.904 286 S HN 0.458 nan 8.310 nan 0.000 0.456 287 D N 0.232 120.311 120.400 -0.534 0.000 2.271 287 D HA -0.095 4.545 4.640 0.000 0.000 0.207 287 D C 0.858 176.715 176.300 -0.738 0.000 0.983 287 D CA 0.959 54.546 54.000 -0.689 0.000 0.878 287 D CB -0.230 40.010 40.800 -0.934 0.000 0.920 287 D HN 0.526 nan 8.370 nan 0.000 0.479 288 F N 0.266 120.091 119.950 -0.209 0.000 2.641 288 F HA 0.206 4.734 4.527 0.000 0.000 0.302 288 F C 1.094 176.854 175.800 -0.067 0.000 1.098 288 F CA -0.581 57.343 58.000 -0.128 0.000 1.318 288 F CB 0.289 39.196 39.000 -0.154 0.000 1.035 288 F HN -0.454 nan 8.300 nan 0.000 0.551 289 R N 0.407 120.899 120.500 -0.014 0.000 2.590 289 R HA 0.267 4.607 4.340 0.000 0.000 0.274 289 R C 1.339 177.604 176.300 -0.057 0.000 1.061 289 R CA 0.839 56.917 56.100 -0.036 0.000 1.081 289 R CB 0.247 30.487 30.300 -0.100 0.000 0.984 289 R HN 0.428 nan 8.270 nan 0.000 0.448 290 G N 2.027 110.745 108.800 -0.136 0.000 2.166 290 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 290 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 290 G C 0.171 175.125 174.900 0.091 0.000 0.986 290 G CA 0.560 45.475 45.100 -0.308 0.000 0.683 290 G HN 0.586 nan 8.290 nan 0.000 0.527 291 T N 1.038 115.740 114.554 0.246 0.000 2.814 291 T HA 0.355 4.705 4.350 0.000 0.000 0.297 291 T C 1.174 176.115 174.700 0.402 0.000 0.956 291 T CA 0.175 62.452 62.100 0.294 0.000 1.123 291 T CB 0.982 70.016 68.868 0.277 0.000 0.902 291 T HN 0.153 nan 8.240 nan 0.000 0.528 292 D N 2.275 122.859 120.400 0.308 0.000 2.183 292 D HA -0.010 4.630 4.640 0.000 0.000 0.203 292 D C 0.759 177.128 176.300 0.115 0.000 0.969 292 D CA 0.787 54.909 54.000 0.205 0.000 0.842 292 D CB 0.179 41.065 40.800 0.144 0.000 0.957 292 D HN 0.559 nan 8.370 nan 0.000 0.484 293 E N -0.078 120.201 120.200 0.131 0.000 2.418 293 E HA 0.057 4.407 4.350 0.000 0.000 0.261 293 E C 0.948 177.618 176.600 0.118 0.000 1.070 293 E CA 0.068 56.529 56.400 0.101 0.000 0.931 293 E CB 0.639 30.400 29.700 0.102 0.000 0.954 293 E HN -0.045 nan 8.360 nan 0.000 0.439 294 S N -0.141 115.614 115.700 0.092 0.000 2.577 294 S HA 0.199 4.669 4.470 0.000 0.000 0.219 294 S C 0.318 174.988 174.600 0.117 0.000 0.962 294 S CA -0.393 57.876 58.200 0.115 0.000 0.921 294 S CB 0.371 63.616 63.200 0.075 0.000 0.789 294 S HN 0.216 nan 8.310 nan 0.000 0.497 295 S N 0.879 116.641 115.700 0.103 0.000 2.545 295 S HA 0.502 4.972 4.470 0.000 0.000 0.259 295 S C -1.532 173.107 174.600 0.065 0.000 1.092 295 S CA -0.704 57.548 58.200 0.087 0.000 1.054 295 S CB -0.049 63.177 63.200 0.043 0.000 1.146 295 S HN 0.266 nan 8.310 nan 0.000 0.447 296 I N 4.470 125.064 120.570 0.041 0.000 2.312 296 I HA 0.422 4.592 4.170 0.000 0.000 0.290 296 I C 0.079 176.162 176.117 -0.057 0.000 1.008 296 I CA -0.651 60.619 61.300 -0.051 0.000 1.226 296 I CB 1.653 39.477 38.000 -0.292 0.000 1.371 296 I HN 0.315 nan 8.210 nan 0.000 0.468 297 V N 5.004 124.899 119.914 -0.032 0.000 2.583 297 V HA 0.141 4.261 4.120 0.000 0.000 0.287 297 V C 0.180 176.208 176.094 -0.109 0.000 1.051 297 V CA -0.281 61.988 62.300 -0.052 0.000 1.010 297 V CB 1.321 33.161 31.823 0.029 0.000 0.988 297 V HN 0.686 nan 8.190 nan 0.000 0.478 298 D N 3.111 123.455 120.400 -0.093 0.000 2.493 298 D HA 0.158 4.798 4.640 0.000 0.000 0.235 298 D C 1.363 177.610 176.300 -0.088 0.000 1.117 298 D CA 0.185 54.168 54.000 -0.029 0.000 0.930 298 D CB 1.317 42.182 40.800 0.109 0.000 1.010 298 D HN 0.630 nan 8.370 nan 0.000 0.514 299 S N 1.903 117.480 115.700 -0.204 0.000 2.380 299 S HA -0.295 4.175 4.470 0.000 0.000 0.229 299 S C 1.996 176.570 174.600 -0.043 0.000 1.043 299 S CA 1.712 59.823 58.200 -0.149 0.000 1.038 299 S CB -0.592 62.428 63.200 -0.300 0.000 0.872 299 S HN 0.440 nan 8.310 nan 0.000 0.456 300 S N 2.082 117.766 115.700 -0.027 0.000 2.462 300 S HA 0.024 4.494 4.470 0.000 0.000 0.243 300 S C 1.601 176.205 174.600 0.006 0.000 1.003 300 S CA 1.169 59.374 58.200 0.009 0.000 0.970 300 S CB -0.871 62.348 63.200 0.031 0.000 0.762 300 S HN 0.623 nan 8.310 nan 0.000 0.510 301 L N 1.270 122.488 121.223 -0.009 0.000 2.592 301 L HA 0.177 4.517 4.340 0.000 0.000 0.227 301 L C 0.214 177.063 176.870 -0.035 0.000 1.127 301 L CA -0.070 54.755 54.840 -0.025 0.000 0.884 301 L CB -0.550 41.476 42.059 -0.055 0.000 1.065 301 L HN 0.222 nan 8.230 nan 0.000 0.457 302 T N 2.153 116.693 114.554 -0.023 0.000 2.814 302 T HA 0.419 4.769 4.350 0.000 0.000 0.297 302 T C -0.219 174.466 174.700 -0.024 0.000 0.956 302 T CA -0.035 62.051 62.100 -0.022 0.000 1.123 302 T CB 1.367 70.236 68.868 0.002 0.000 0.902 302 T HN -0.160 nan 8.240 nan 0.000 0.528 303 L N 3.623 124.824 121.223 -0.037 0.000 2.370 303 L HA 0.694 5.034 4.340 0.000 0.000 0.266 303 L C -0.523 176.315 176.870 -0.053 0.000 1.002 303 L CA -0.804 54.013 54.840 -0.038 0.000 0.818 303 L CB 2.225 44.262 42.059 -0.036 0.000 1.325 303 L HN 0.422 nan 8.230 nan 0.000 0.418 304 V N 3.109 122.991 119.914 -0.053 0.000 2.524 304 V HA 0.517 4.637 4.120 0.000 0.000 0.297 304 V C -0.434 175.629 176.094 -0.052 0.000 1.035 304 V CA -0.615 61.643 62.300 -0.070 0.000 0.867 304 V CB 1.782 33.550 31.823 -0.092 0.000 1.004 304 V HN 0.586 nan 8.190 nan 0.000 0.426 305 M N 3.092 122.662 119.600 -0.049 0.000 2.129 305 M HA 0.404 4.884 4.480 0.000 0.000 0.348 305 M C 0.504 176.784 176.300 -0.034 0.000 1.116 305 M CA 0.005 55.283 55.300 -0.036 0.000 1.022 305 M CB 0.306 32.887 32.600 -0.031 0.000 1.599 305 M HN 0.877 nan 8.290 nan 0.000 0.449 306 D N 2.652 123.035 120.400 -0.028 0.000 2.837 306 D HA -0.186 4.454 4.640 0.000 0.000 0.230 306 D C 1.105 177.388 176.300 -0.027 0.000 1.152 306 D CA 1.872 55.858 54.000 -0.023 0.000 0.736 306 D CB -0.749 40.040 40.800 -0.018 0.000 1.084 306 D HN 1.156 nan 8.370 nan 0.000 0.429 307 G N 0.578 109.355 108.800 -0.038 0.000 2.228 307 G HA2 -0.362 3.598 3.960 0.000 0.000 0.270 307 G HA3 -0.362 3.598 3.960 0.000 0.000 0.270 307 G C 0.523 175.385 174.900 -0.063 0.000 0.976 307 G CA 1.219 46.290 45.100 -0.049 0.000 0.636 307 G HN 0.802 nan 8.290 nan 0.000 0.542 308 D N -1.152 119.217 120.400 -0.053 0.000 2.562 308 D HA 0.223 4.863 4.640 0.000 0.000 0.246 308 D C 0.474 176.743 176.300 -0.051 0.000 1.347 308 D CA -0.328 53.641 54.000 -0.052 0.000 0.800 308 D CB -0.406 40.382 40.800 -0.020 0.000 1.111 308 D HN 0.399 nan 8.370 nan 0.000 0.508 309 L N 1.920 123.108 121.223 -0.057 0.000 2.324 309 L HA 0.450 4.790 4.340 0.000 0.000 0.274 309 L C -1.054 175.775 176.870 -0.068 0.000 1.012 309 L CA -0.705 54.105 54.840 -0.050 0.000 0.859 309 L CB 1.543 43.580 42.059 -0.038 0.000 1.224 309 L HN -0.225 nan 8.230 nan 0.000 0.429 310 V N 4.655 124.523 119.914 -0.076 0.000 2.539 310 V HA 0.409 4.529 4.120 0.000 0.000 0.292 310 V C -0.035 176.023 176.094 -0.061 0.000 1.045 310 V CA -0.664 61.582 62.300 -0.089 0.000 0.945 310 V CB 1.894 33.639 31.823 -0.130 0.000 0.993 310 V HN 0.590 nan 8.190 nan 0.000 0.464 311 K N 3.330 123.695 120.400 -0.059 0.000 2.502 311 K HA 0.702 5.022 4.320 0.000 0.000 0.254 311 K C -1.923 174.646 176.600 -0.052 0.000 0.947 311 K CA -0.405 55.851 56.287 -0.053 0.000 0.834 311 K CB 1.983 34.451 32.500 -0.053 0.000 1.112 311 K HN 0.500 nan 8.250 nan 0.000 0.427 312 V N 5.566 125.450 119.914 -0.051 0.000 2.540 312 V HA 0.468 4.588 4.120 0.000 0.000 0.302 312 V C -0.445 175.594 176.094 -0.091 0.000 1.035 312 V CA -0.986 61.282 62.300 -0.053 0.000 0.873 312 V CB 1.738 33.549 31.823 -0.020 0.000 0.992 312 V HN 0.675 nan 8.190 nan 0.000 0.428 313 I N 3.924 124.414 120.570 -0.132 0.000 2.378 313 I HA 0.760 4.931 4.170 0.000 0.000 0.291 313 I C 0.282 176.236 176.117 -0.273 0.000 0.992 313 I CA -0.315 60.847 61.300 -0.229 0.000 1.154 313 I CB 1.485 39.306 38.000 -0.300 0.000 1.315 313 I HN 0.740 nan 8.210 nan 0.000 0.448 314 A N 6.491 129.149 122.820 -0.271 0.000 2.386 314 A HA 0.750 5.070 4.320 0.000 0.000 0.311 314 A C -1.680 175.788 177.584 -0.193 0.000 1.068 314 A CA -0.538 51.378 52.037 -0.201 0.000 0.743 314 A CB 0.870 19.835 19.000 -0.058 0.000 1.258 314 A HN 0.648 nan 8.150 nan 0.000 0.429 315 W N 0.870 122.123 121.300 -0.080 0.000 2.449 315 W HA 0.608 5.268 4.660 0.000 0.000 0.331 315 W C -0.422 176.138 176.519 0.068 0.000 1.119 315 W CA 0.043 57.349 57.345 -0.065 0.000 1.240 315 W CB 1.166 30.444 29.460 -0.304 0.000 1.251 315 W HN 0.685 nan 8.180 nan 0.000 0.576 316 Y N -0.306 120.139 120.300 0.242 0.000 2.433 316 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 316 Y C -0.847 175.170 175.900 0.196 0.000 1.026 316 Y CA -1.953 56.249 58.100 0.170 0.000 1.037 316 Y CB 1.017 39.552 38.460 0.125 0.000 1.245 316 Y HN 0.328 nan 8.280 nan 0.000 0.443 317 D N 4.533 125.100 120.400 0.278 0.000 2.344 317 D HA 0.071 4.711 4.640 0.000 0.000 0.253 317 D C 0.368 176.812 176.300 0.241 0.000 1.255 317 D CA 0.454 54.579 54.000 0.209 0.000 0.894 317 D CB 0.475 41.447 40.800 0.286 0.000 1.067 317 D HN 0.806 nan 8.370 nan 0.000 0.492 318 N N 4.205 122.959 118.700 0.090 0.000 1.668 318 N HA -0.323 4.417 4.740 0.000 0.000 0.135 318 N C 1.106 176.762 175.510 0.243 0.000 0.630 318 N CA 2.129 55.257 53.050 0.131 0.000 0.819 318 N CB -0.450 38.061 38.487 0.041 0.000 0.811 318 N HN 0.605 nan 8.380 nan 0.000 1.247 319 E N -0.700 119.631 120.200 0.218 0.000 2.442 319 E HA 0.031 4.381 4.350 0.000 0.000 0.195 319 E C 1.747 178.544 176.600 0.329 0.000 1.030 319 E CA 0.040 56.596 56.400 0.260 0.000 0.869 319 E CB -0.393 29.426 29.700 0.198 0.000 0.857 319 E HN 0.528 nan 8.360 nan 0.000 0.505 320 W N 1.855 123.240 121.300 0.142 0.000 2.380 320 W HA -0.038 4.622 4.660 0.000 0.000 0.317 320 W C 1.984 178.578 176.519 0.124 0.000 1.196 320 W CA 1.785 59.197 57.345 0.112 0.000 1.307 320 W CB -0.428 29.080 29.460 0.080 0.000 1.157 320 W HN 0.252 nan 8.180 nan 0.000 0.483 321 G N -0.582 108.323 108.800 0.174 0.000 2.422 321 G HA2 -0.396 3.565 3.960 0.000 0.000 0.218 321 G HA3 -0.396 3.565 3.960 0.000 0.000 0.218 321 G C 1.260 176.164 174.900 0.008 0.000 1.146 321 G CA 1.136 46.264 45.100 0.048 0.000 0.769 321 G HN 0.417 nan 8.290 nan 0.000 0.547 322 Y N 2.122 122.428 120.300 0.010 0.000 2.165 322 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 322 Y C 3.029 178.893 175.900 -0.060 0.000 1.155 322 Y CA 1.768 59.868 58.100 -0.000 0.000 1.164 322 Y CB -0.272 38.219 38.460 0.052 0.000 0.978 322 Y HN 0.224 nan 8.280 nan 0.000 0.513 323 S N -0.083 115.542 115.700 -0.124 0.000 2.402 323 S HA -0.184 4.286 4.470 0.000 0.000 0.229 323 S C 1.830 176.189 174.600 -0.402 0.000 1.021 323 S CA 1.082 59.131 58.200 -0.252 0.000 0.974 323 S CB -0.213 62.842 63.200 -0.242 0.000 0.800 323 S HN 0.515 nan 8.310 nan 0.000 0.484 324 Q N 0.860 120.376 119.800 -0.474 0.000 2.119 324 Q HA 0.035 4.375 4.340 0.000 0.000 0.201 324 Q C 2.170 178.001 176.000 -0.281 0.000 0.972 324 Q CA 0.963 56.521 55.803 -0.407 0.000 0.847 324 Q CB -0.234 28.293 28.738 -0.353 0.000 0.903 324 Q HN 0.358 nan 8.270 nan 0.000 0.433 325 R N -0.049 120.292 120.500 -0.265 0.000 2.115 325 R HA -0.015 4.325 4.340 0.000 0.000 0.230 325 R C 2.303 178.445 176.300 -0.262 0.000 1.111 325 R CA 0.509 56.470 56.100 -0.233 0.000 0.976 325 R CB -0.835 29.334 30.300 -0.218 0.000 0.870 325 R HN 0.132 nan 8.270 nan 0.000 0.445 326 V N 0.564 120.280 119.914 -0.329 0.000 2.307 326 V HA -0.166 3.954 4.120 0.000 0.000 0.245 326 V C 2.513 178.605 176.094 -0.003 0.000 1.045 326 V CA 1.366 63.557 62.300 -0.182 0.000 1.024 326 V CB -0.399 31.369 31.823 -0.092 0.000 0.651 326 V HN -0.002 nan 8.190 nan 0.000 0.449 327 V N 0.094 119.927 119.914 -0.134 0.000 2.407 327 V HA -0.251 3.870 4.120 0.000 0.000 0.248 327 V C 2.293 178.310 176.094 -0.129 0.000 1.055 327 V CA 2.055 64.218 62.300 -0.229 0.000 1.049 327 V CB -0.681 30.873 31.823 -0.449 0.000 0.662 327 V HN 0.562 nan 8.190 nan 0.000 0.455 328 D N -0.182 120.129 120.400 -0.147 0.000 2.123 328 D HA -0.155 4.486 4.640 0.000 0.000 0.196 328 D C 1.953 178.169 176.300 -0.139 0.000 0.992 328 D CA 1.232 55.156 54.000 -0.128 0.000 0.833 328 D CB -0.133 40.592 40.800 -0.124 0.000 0.954 328 D HN 0.359 nan 8.370 nan 0.000 0.455 329 L N 0.679 121.813 121.223 -0.148 0.000 2.109 329 L HA 0.052 4.393 4.340 0.000 0.000 0.207 329 L C 2.108 178.848 176.870 -0.217 0.000 1.086 329 L CA 1.410 56.125 54.840 -0.208 0.000 0.760 329 L CB -0.718 41.242 42.059 -0.166 0.000 0.910 329 L HN -0.064 nan 8.230 nan 0.000 0.437 330 A N -0.716 122.040 122.820 -0.107 0.000 1.877 330 A HA -0.184 4.136 4.320 0.000 0.000 0.216 330 A C 2.148 179.670 177.584 -0.103 0.000 1.186 330 A CA 1.687 53.677 52.037 -0.078 0.000 0.620 330 A CB -0.579 18.453 19.000 0.053 0.000 0.822 330 A HN 0.509 nan 8.150 nan 0.000 0.443 331 E N -0.202 119.944 120.200 -0.089 0.000 2.085 331 E HA -0.173 4.177 4.350 0.000 0.000 0.194 331 E C 2.048 178.580 176.600 -0.112 0.000 0.994 331 E CA 0.953 57.308 56.400 -0.076 0.000 0.801 331 E CB -0.477 29.188 29.700 -0.059 0.000 0.743 331 E HN 0.613 nan 8.360 nan 0.000 0.453 332 L N 0.551 121.662 121.223 -0.186 0.000 2.046 332 L HA -0.123 4.217 4.340 0.000 0.000 0.208 332 L C 2.253 178.941 176.870 -0.303 0.000 1.077 332 L CA 1.577 56.268 54.840 -0.248 0.000 0.747 332 L CB -0.511 41.330 42.059 -0.364 0.000 0.896 332 L HN 0.024 nan 8.230 nan 0.000 0.432 333 A N -0.352 122.229 122.820 -0.398 0.000 2.019 333 A HA -0.105 4.215 4.320 0.000 0.000 0.219 333 A C 2.355 179.946 177.584 0.012 0.000 1.164 333 A CA 1.546 53.437 52.037 -0.243 0.000 0.644 333 A CB -0.531 18.350 19.000 -0.198 0.000 0.805 333 A HN 0.597 nan 8.150 nan 0.000 0.449 334 A N 0.142 122.941 122.820 -0.036 0.000 1.835 334 A HA -0.056 4.264 4.320 0.000 0.000 0.213 334 A C 2.047 179.635 177.584 0.006 0.000 1.210 334 A CA 1.030 53.065 52.037 -0.004 0.000 0.605 334 A CB -0.514 18.474 19.000 -0.021 0.000 0.860 334 A HN 0.468 nan 8.150 nan 0.000 0.447 335 R N -0.168 120.326 120.500 -0.011 0.000 2.371 335 R HA -0.085 4.256 4.340 0.000 0.000 0.226 335 R C 0.515 176.829 176.300 0.024 0.000 1.132 335 R CA 1.117 57.216 56.100 -0.001 0.000 1.027 335 R CB -0.134 30.159 30.300 -0.012 0.000 0.848 335 R HN 0.358 nan 8.270 nan 0.000 0.479 336 K N -0.309 120.131 120.400 0.066 0.000 2.447 336 K HA 0.122 4.442 4.320 0.000 0.000 0.205 336 K C 0.093 176.759 176.600 0.111 0.000 1.059 336 K CA -0.061 56.304 56.287 0.130 0.000 1.065 336 K CB 1.273 33.946 32.500 0.288 0.000 0.885 336 K HN -0.118 nan 8.250 nan 0.000 0.545 337 S N 1.059 116.779 115.700 0.033 0.000 2.546 337 S HA 0.227 4.697 4.470 0.000 0.000 0.290 337 S C 0.436 174.798 174.600 -0.398 0.000 1.290 337 S CA -0.103 57.966 58.200 -0.218 0.000 1.069 337 S CB 0.387 63.520 63.200 -0.112 0.000 0.846 337 S HN 0.404 nan 8.310 nan 0.000 0.495 338 G N 0.000 108.297 108.800 -0.838 0.000 5.446 338 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 338 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 338 G CA 0.000 44.859 45.100 -0.402 0.000 0.502 338 G HN 0.000 nan 8.290 nan 0.000 0.925