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 2fs4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.605 174.600 0.009 0.000 1.055 3 S CA 0.000 58.214 58.200 0.023 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 S N 0.932 116.631 115.700 -0.002 0.000 2.566 4 S HA 0.896 5.366 4.470 0.000 0.000 0.298 4 S C -0.815 173.751 174.600 -0.057 0.000 1.083 4 S CA -0.794 57.390 58.200 -0.026 0.000 0.978 4 S CB 1.554 64.763 63.200 0.015 0.000 1.073 4 S HN 0.545 nan 8.310 nan 0.000 0.491 5 V N 3.138 122.976 119.914 -0.127 0.000 2.417 5 V HA 0.413 4.533 4.120 0.000 0.000 0.291 5 V C -0.336 175.706 176.094 -0.086 0.000 1.024 5 V CA -0.911 61.306 62.300 -0.139 0.000 0.861 5 V CB 1.423 33.047 31.823 -0.332 0.000 0.985 5 V HN 0.833 nan 8.190 nan 0.000 0.436 6 I N 5.904 126.464 120.570 -0.016 0.000 2.416 6 I HA 0.313 4.483 4.170 0.000 0.000 0.288 6 I C -0.003 176.126 176.117 0.019 0.000 1.051 6 I CA 0.221 61.531 61.300 0.017 0.000 1.375 6 I CB 0.933 38.952 38.000 0.032 0.000 1.407 6 I HN 0.413 nan 8.210 nan 0.000 0.516 7 L N 5.767 127.005 121.223 0.025 0.000 2.331 7 L HA 0.492 4.832 4.340 0.000 0.000 0.275 7 L C 0.327 177.141 176.870 -0.093 0.000 1.022 7 L CA -0.588 54.256 54.840 0.007 0.000 0.812 7 L CB 1.803 43.929 42.059 0.111 0.000 1.257 7 L HN 0.479 nan 8.230 nan 0.000 0.435 8 T N 1.191 115.543 114.554 -0.335 0.000 2.829 8 T HA 0.198 4.548 4.350 0.000 0.000 0.282 8 T C -0.311 174.071 174.700 -0.531 0.000 0.990 8 T CA -0.449 61.371 62.100 -0.465 0.000 1.028 8 T CB 0.936 69.354 68.868 -0.750 0.000 0.951 8 T HN 0.564 nan 8.240 nan 0.000 0.460 9 N N 2.233 120.718 118.700 -0.358 0.000 2.437 9 N HA 0.282 5.022 4.740 0.000 0.000 0.259 9 N C -1.415 173.932 175.510 -0.272 0.000 0.983 9 N CA -0.566 52.169 53.050 -0.524 0.000 0.937 9 N CB 0.586 38.826 38.487 -0.412 0.000 1.122 9 N HN 0.597 nan 8.380 nan 0.000 0.499 10 Y N 5.943 126.033 120.300 -0.350 0.000 2.369 10 Y HA 0.258 4.808 4.550 -0.000 0.000 0.337 10 Y C 0.534 176.361 175.900 -0.121 0.000 0.961 10 Y CA -0.506 57.529 58.100 -0.110 0.000 1.186 10 Y CB 0.493 39.012 38.460 0.098 0.000 1.139 10 Y HN 0.695 nan 8.280 nan 0.000 0.494 11 M N 4.540 123.845 119.600 -0.491 0.000 2.642 11 M HA -0.395 4.085 4.480 0.000 0.000 0.184 11 M C 0.033 176.261 176.300 -0.121 0.000 0.572 11 M CA 1.543 56.614 55.300 -0.382 0.000 0.537 11 M CB -1.283 30.932 32.600 -0.641 0.000 1.960 11 M HN 0.812 nan 8.290 nan 0.000 0.659 12 D N -1.835 118.466 120.400 -0.165 0.000 3.046 12 D HA -0.165 4.475 4.640 0.000 0.000 0.210 12 D C 1.101 177.431 176.300 0.050 0.000 1.124 12 D CA 1.981 55.959 54.000 -0.036 0.000 0.986 12 D CB -1.014 39.873 40.800 0.145 0.000 1.118 12 D HN 0.838 nan 8.370 nan 0.000 0.416 13 T N -4.343 110.177 114.554 -0.056 0.000 2.955 13 T HA 0.228 4.578 4.350 0.000 0.000 0.251 13 T C 0.641 175.343 174.700 0.003 0.000 1.002 13 T CA -0.128 61.959 62.100 -0.022 0.000 0.970 13 T CB 0.626 69.488 68.868 -0.010 0.000 1.091 13 T HN 0.094 nan 8.240 nan 0.000 0.495 14 Q N 0.500 120.302 119.800 0.002 0.000 2.309 14 Q HA 0.491 4.831 4.340 0.000 0.000 0.270 14 Q C -2.006 173.933 176.000 -0.102 0.000 1.023 14 Q CA -0.695 55.187 55.803 0.132 0.000 0.758 14 Q CB 2.039 31.052 28.738 0.458 0.000 1.247 14 Q HN 0.423 nan 8.270 nan 0.000 0.455 15 Y N 2.581 122.838 120.300 -0.073 0.000 2.334 15 Y HA 0.414 4.964 4.550 -0.000 0.000 0.336 15 Y C -0.720 175.205 175.900 0.042 0.000 0.960 15 Y CA -0.833 57.148 58.100 -0.199 0.000 1.164 15 Y CB 0.901 38.947 38.460 -0.689 0.000 1.155 15 Y HN 0.493 nan 8.280 nan 0.000 0.478 16 Y N 0.298 120.672 120.300 0.123 0.000 2.553 16 Y HA 0.991 5.541 4.550 0.000 0.000 0.347 16 Y C -0.337 175.683 175.900 0.200 0.000 1.019 16 Y CA -1.706 56.480 58.100 0.145 0.000 1.032 16 Y CB 1.446 39.952 38.460 0.077 0.000 1.284 16 Y HN 0.630 nan 8.280 nan 0.000 0.466 17 G N 0.605 109.686 108.800 0.469 0.000 2.816 17 G HA2 0.586 4.546 3.960 0.000 0.000 0.288 17 G HA3 0.586 4.546 3.960 0.000 0.000 0.288 17 G C -1.700 173.417 174.900 0.362 0.000 1.334 17 G CA -1.187 44.141 45.100 0.380 0.000 0.978 17 G HN 0.673 nan 8.290 nan 0.000 0.493 18 E N -0.640 119.716 120.200 0.260 0.000 2.191 18 E HA 0.533 4.883 4.350 0.000 0.000 0.274 18 E C -0.516 176.190 176.600 0.177 0.000 0.948 18 E CA -0.458 56.059 56.400 0.194 0.000 0.802 18 E CB 2.359 32.141 29.700 0.136 0.000 1.137 18 E HN 0.524 nan 8.360 nan 0.000 0.397 19 I N -2.056 118.599 120.570 0.141 0.000 2.934 19 I HA 0.766 4.936 4.170 0.000 0.000 0.306 19 I C -0.300 175.885 176.117 0.114 0.000 1.110 19 I CA -1.045 60.320 61.300 0.109 0.000 1.019 19 I CB 2.317 40.345 38.000 0.046 0.000 1.227 19 I HN 0.484 nan 8.210 nan 0.000 0.434 20 G N 4.919 113.768 108.800 0.081 0.000 2.470 20 G HA2 0.733 4.693 3.960 0.000 0.000 0.320 20 G HA3 0.733 4.693 3.960 0.000 0.000 0.320 20 G C -1.042 173.904 174.900 0.076 0.000 1.245 20 G CA -0.684 44.473 45.100 0.095 0.000 0.935 20 G HN 0.598 nan 8.290 nan 0.000 0.476 21 I N 1.755 122.414 120.570 0.149 0.000 2.465 21 I HA 0.693 4.863 4.170 0.000 0.000 0.291 21 I C 0.699 176.976 176.117 0.268 0.000 1.014 21 I CA -0.343 60.992 61.300 0.059 0.000 1.093 21 I CB 1.810 39.666 38.000 -0.241 0.000 1.267 21 I HN 0.978 nan 8.210 nan 0.000 0.431 22 G N 4.131 113.074 108.800 0.239 0.000 2.757 22 G HA2 -0.124 3.836 3.960 0.000 0.000 0.638 22 G HA3 -0.124 3.836 3.960 0.000 0.000 0.638 22 G C -0.643 174.376 174.900 0.197 0.000 1.344 22 G CA -0.861 44.432 45.100 0.322 0.000 0.855 22 G HN 0.601 nan 8.290 nan 0.000 0.537 23 T N 3.029 117.688 114.554 0.176 0.000 2.965 23 T HA 0.635 4.985 4.350 0.000 0.000 0.306 23 T C -2.499 172.255 174.700 0.091 0.000 0.991 23 T CA -0.518 61.651 62.100 0.115 0.000 1.001 23 T CB 2.261 71.192 68.868 0.105 0.000 0.984 23 T HN 0.567 nan 8.240 nan 0.000 0.446 24 P HA 0.318 nan 4.420 nan 0.000 0.272 24 P C -2.708 174.639 177.300 0.079 0.000 1.240 24 P CA -1.643 61.492 63.100 0.058 0.000 0.791 24 P CB -0.457 31.263 31.700 0.033 0.000 0.978 25 P HA 0.127 nan 4.420 nan 0.000 0.267 25 P C -0.790 176.550 177.300 0.068 0.000 1.205 25 P CA 0.326 63.477 63.100 0.086 0.000 0.765 25 P CB 0.261 31.996 31.700 0.059 0.000 0.828 26 Q N 1.324 121.199 119.800 0.124 0.000 2.325 26 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 26 Q C -0.270 175.669 176.000 -0.102 0.000 0.968 26 Q CA -0.454 55.364 55.803 0.025 0.000 0.877 26 Q CB 1.245 30.104 28.738 0.202 0.000 1.253 26 Q HN 0.343 nan 8.270 nan 0.000 0.448 27 T N 2.950 117.325 114.554 -0.297 0.000 2.869 27 T HA 0.481 4.831 4.350 0.000 0.000 0.295 27 T C -0.816 173.489 174.700 -0.658 0.000 0.987 27 T CA 0.182 62.112 62.100 -0.284 0.000 1.109 27 T CB 0.195 68.972 68.868 -0.151 0.000 0.932 27 T HN 0.248 nan 8.240 nan 0.000 0.518 28 F N 1.336 121.283 119.950 -0.006 0.000 2.591 28 F HA 0.426 4.953 4.527 0.000 0.000 0.309 28 F C 0.264 176.048 175.800 -0.027 0.000 1.098 28 F CA -1.225 56.757 58.000 -0.031 0.000 0.937 28 F CB 1.823 40.769 39.000 -0.089 0.000 1.250 28 F HN 0.218 nan 8.300 nan 0.000 0.447 29 K N 2.781 123.265 120.400 0.139 0.000 2.227 29 K HA 0.708 5.028 4.320 0.000 0.000 0.280 29 K C -0.990 175.629 176.600 0.032 0.000 1.041 29 K CA -0.690 55.652 56.287 0.091 0.000 0.905 29 K CB 1.668 34.098 32.500 -0.116 0.000 1.068 29 K HN 0.473 nan 8.250 nan 0.000 0.470 30 V N -0.623 119.289 119.914 -0.004 0.000 2.925 30 V HA 0.499 4.619 4.120 0.000 0.000 0.311 30 V C -0.450 175.446 176.094 -0.330 0.000 1.104 30 V CA -1.157 60.981 62.300 -0.269 0.000 0.954 30 V CB 1.784 33.307 31.823 -0.500 0.000 1.022 30 V HN 0.361 nan 8.190 nan 0.000 0.427 31 V N 3.006 122.599 119.914 -0.535 0.000 2.509 31 V HA 0.492 4.612 4.120 0.000 0.000 0.284 31 V C -0.499 175.347 176.094 -0.413 0.000 1.047 31 V CA -0.074 61.989 62.300 -0.394 0.000 0.952 31 V CB 1.248 32.661 31.823 -0.684 0.000 0.988 31 V HN 0.729 nan 8.190 nan 0.000 0.469 32 F N 2.895 122.868 119.950 0.039 0.000 2.391 32 F HA 0.409 4.936 4.527 0.000 0.000 0.359 32 F C 0.225 176.063 175.800 0.063 0.000 1.122 32 F CA -0.622 57.429 58.000 0.086 0.000 1.120 32 F CB 1.038 40.161 39.000 0.204 0.000 1.142 32 F HN 0.432 nan 8.300 nan 0.000 0.483 33 D N 1.883 122.312 120.400 0.048 0.000 2.414 33 D HA 0.145 4.785 4.640 0.000 0.000 0.232 33 D C 0.943 177.216 176.300 -0.044 0.000 1.070 33 D CA -0.434 53.554 54.000 -0.020 0.000 0.839 33 D CB 1.247 42.052 40.800 0.010 0.000 1.079 33 D HN 0.553 nan 8.370 nan 0.000 0.521 34 T N 0.074 114.511 114.554 -0.195 0.000 3.113 34 T HA 0.070 4.420 4.350 0.000 0.000 0.263 34 T C 1.702 176.488 174.700 0.145 0.000 1.143 34 T CA 0.478 62.480 62.100 -0.163 0.000 1.090 34 T CB 0.059 68.500 68.868 -0.712 0.000 0.922 34 T HN 0.335 nan 8.240 nan 0.000 0.521 35 G N 1.135 109.999 108.800 0.106 0.000 2.712 35 G HA2 0.309 4.269 3.960 0.000 0.000 0.212 35 G HA3 0.309 4.269 3.960 0.000 0.000 0.212 35 G C 0.577 175.584 174.900 0.178 0.000 1.142 35 G CA 0.276 45.476 45.100 0.166 0.000 0.789 35 G HN 0.749 nan 8.290 nan 0.000 0.535 36 S N -1.834 113.973 115.700 0.179 0.000 2.704 36 S HA 0.660 5.130 4.470 0.000 0.000 0.296 36 S C 0.077 174.767 174.600 0.149 0.000 1.138 36 S CA -0.313 57.986 58.200 0.165 0.000 0.875 36 S CB 2.061 65.406 63.200 0.242 0.000 1.151 36 S HN -0.090 nan 8.310 nan 0.000 0.500 37 S N 0.148 115.922 115.700 0.123 0.000 2.733 37 S HA 0.352 4.822 4.470 0.000 0.000 0.247 37 S C -0.374 174.283 174.600 0.096 0.000 1.043 37 S CA -0.428 57.837 58.200 0.109 0.000 1.066 37 S CB -0.309 62.956 63.200 0.108 0.000 1.045 37 S HN 0.699 nan 8.310 nan 0.000 0.586 38 N N 0.845 119.617 118.700 0.120 0.000 2.472 38 N HA 0.563 5.303 4.740 0.000 0.000 0.289 38 N C -0.984 174.612 175.510 0.144 0.000 1.156 38 N CA -0.454 52.674 53.050 0.130 0.000 0.940 38 N CB 1.292 39.866 38.487 0.146 0.000 1.200 38 N HN -0.114 nan 8.380 nan 0.000 0.511 39 V N 2.197 122.182 119.914 0.118 0.000 2.483 39 V HA 0.608 4.728 4.120 0.000 0.000 0.295 39 V C -0.693 175.503 176.094 0.170 0.000 1.035 39 V CA -0.544 61.781 62.300 0.041 0.000 0.896 39 V CB 0.553 32.374 31.823 -0.004 0.000 0.986 39 V HN 0.688 nan 8.190 nan 0.000 0.447 40 W N 4.935 126.191 121.300 -0.073 0.000 3.363 40 W HA 0.801 5.461 4.660 0.000 0.000 0.306 40 W C -1.909 174.489 176.519 -0.202 0.000 1.253 40 W CA -1.098 56.195 57.345 -0.087 0.000 1.195 40 W CB 1.142 30.560 29.460 -0.069 0.000 1.366 40 W HN 0.569 nan 8.180 nan 0.000 0.551 41 V N -1.552 118.404 119.914 0.069 0.000 3.159 41 V HA 0.704 4.824 4.120 0.000 0.000 0.308 41 V C -2.949 173.225 176.094 0.132 0.000 1.190 41 V CA -2.986 59.190 62.300 -0.206 0.000 1.037 41 V CB 1.757 33.018 31.823 -0.937 0.000 1.060 41 V HN 0.316 nan 8.190 nan 0.000 0.437 42 P HA 0.295 nan 4.420 nan 0.000 0.271 42 P C -0.530 176.871 177.300 0.170 0.000 1.218 42 P CA 0.373 63.566 63.100 0.155 0.000 0.780 42 P CB 0.857 32.657 31.700 0.168 0.000 0.901 43 S N 0.941 116.709 115.700 0.114 0.000 2.565 43 S HA 0.244 4.714 4.470 0.000 0.000 0.290 43 S C 1.387 176.080 174.600 0.154 0.000 1.150 43 S CA -0.147 58.148 58.200 0.158 0.000 1.058 43 S CB 0.392 63.634 63.200 0.070 0.000 1.032 43 S HN 0.431 nan 8.310 nan 0.000 0.510 44 S N 3.512 119.301 115.700 0.148 0.000 2.469 44 S HA -0.012 4.458 4.470 0.000 0.000 0.238 44 S C 1.104 175.766 174.600 0.103 0.000 0.998 44 S CA 0.684 58.941 58.200 0.095 0.000 0.957 44 S CB -0.391 62.824 63.200 0.026 0.000 0.764 44 S HN 0.778 nan 8.310 nan 0.000 0.514 45 K N 0.324 120.813 120.400 0.149 0.000 2.487 45 K HA 0.176 4.497 4.320 0.000 0.000 0.192 45 K C 0.365 177.056 176.600 0.151 0.000 1.027 45 K CA -0.124 56.260 56.287 0.161 0.000 1.054 45 K CB -0.203 32.450 32.500 0.255 0.000 0.824 45 K HN 0.465 nan 8.250 nan 0.000 0.510 46 c N 2.327 121.005 118.600 0.131 0.000 2.566 46 c HA 0.154 4.725 4.570 0.000 0.000 0.393 46 c C 1.037 175.233 174.090 0.175 0.000 1.309 46 c CA -0.601 55.804 56.329 0.126 0.000 1.801 46 c CB -0.620 41.931 42.510 0.068 0.000 2.493 46 c HN 0.409 nan 8.230 nan 0.000 0.575 47 S N 5.177 121.019 115.700 0.236 0.000 2.593 47 S HA 0.047 4.517 4.470 0.000 0.000 0.300 47 S C 1.352 176.068 174.600 0.194 0.000 1.267 47 S CA -0.026 58.290 58.200 0.193 0.000 1.065 47 S CB 0.382 63.684 63.200 0.169 0.000 0.807 47 S HN 0.852 nan 8.310 nan 0.000 0.499 48 R N 3.917 124.484 120.500 0.112 0.000 2.357 48 R HA 0.064 4.404 4.340 0.000 0.000 0.202 48 R C 1.317 177.659 176.300 0.069 0.000 1.047 48 R CA 0.152 56.312 56.100 0.100 0.000 1.034 48 R CB -0.760 29.578 30.300 0.064 0.000 0.875 48 R HN 0.584 nan 8.270 nan 0.000 0.473 49 L N -0.449 120.779 121.223 0.009 0.000 2.291 49 L HA -0.026 4.314 4.340 0.000 0.000 0.214 49 L C 0.179 176.967 176.870 -0.137 0.000 1.120 49 L CA 0.817 55.601 54.840 -0.094 0.000 0.799 49 L CB -0.751 41.192 42.059 -0.193 0.000 0.925 49 L HN 0.064 nan 8.230 nan 0.000 0.446 50 Y N 0.511 120.841 120.300 0.050 0.000 2.556 50 Y HA 0.077 4.627 4.550 0.000 0.000 0.352 50 Y C 1.963 177.915 175.900 0.088 0.000 1.006 50 Y CA -0.146 57.988 58.100 0.056 0.000 1.277 50 Y CB 0.312 38.796 38.460 0.040 0.000 1.136 50 Y HN -0.010 nan 8.280 nan 0.000 0.523 51 T N 1.294 115.967 114.554 0.199 0.000 2.803 51 T HA -0.285 4.065 4.350 0.000 0.000 0.269 51 T C 2.172 177.044 174.700 0.287 0.000 1.052 51 T CA 1.529 63.758 62.100 0.215 0.000 1.136 51 T CB -0.080 68.872 68.868 0.139 0.000 0.864 51 T HN 0.767 nan 8.240 nan 0.000 0.467 52 A N 0.497 123.472 122.820 0.259 0.000 1.978 52 A HA -0.150 4.170 4.320 0.000 0.000 0.220 52 A C 2.650 180.459 177.584 0.375 0.000 1.170 52 A CA 1.476 53.698 52.037 0.309 0.000 0.636 52 A CB -1.287 17.861 19.000 0.248 0.000 0.810 52 A HN 0.643 nan 8.150 nan 0.000 0.448 53 c N -1.568 117.194 118.600 0.270 0.000 2.450 53 c HA 0.006 4.576 4.570 0.000 0.000 0.279 53 c C 2.671 176.889 174.090 0.212 0.000 1.335 53 c CA 0.847 57.309 56.329 0.222 0.000 1.749 53 c CB -1.052 41.565 42.510 0.179 0.000 1.963 53 c HN 0.470 nan 8.230 nan 0.000 0.501 54 V N -0.996 119.050 119.914 0.220 0.000 2.515 54 V HA -0.169 3.951 4.120 0.000 0.000 0.250 54 V C 1.476 177.587 176.094 0.028 0.000 1.058 54 V CA 1.688 64.060 62.300 0.119 0.000 1.064 54 V CB -0.653 31.246 31.823 0.128 0.000 0.675 54 V HN 0.577 nan 8.190 nan 0.000 0.461 55 Y N -1.145 119.168 120.300 0.021 0.000 2.532 55 Y HA 0.318 4.868 4.550 0.000 0.000 0.283 55 Y C 0.697 176.382 175.900 -0.358 0.000 1.181 55 Y CA -0.375 57.644 58.100 -0.134 0.000 1.256 55 Y CB -0.205 38.152 38.460 -0.172 0.000 1.112 55 Y HN 0.403 nan 8.280 nan 0.000 0.521 56 H N -1.945 117.182 119.070 0.095 0.000 2.946 56 H HA 0.379 4.935 4.556 0.000 0.000 0.365 56 H C -0.656 174.705 175.328 0.056 0.000 1.197 56 H CA -1.550 54.533 56.048 0.058 0.000 1.131 56 H CB 1.038 30.843 29.762 0.073 0.000 1.849 56 H HN -0.293 nan 8.280 nan 0.000 0.555 57 K N 1.492 122.005 120.400 0.187 0.000 2.412 57 K HA 0.221 4.541 4.320 0.000 0.000 0.281 57 K C -1.324 175.467 176.600 0.318 0.000 1.027 57 K CA 0.109 56.456 56.287 0.101 0.000 0.989 57 K CB -0.021 32.403 32.500 -0.127 0.000 0.935 57 K HN 0.448 nan 8.250 nan 0.000 0.475 58 L N 5.542 126.916 121.223 0.253 0.000 2.322 58 L HA 0.435 4.775 4.340 0.000 0.000 0.281 58 L C -0.202 176.922 176.870 0.424 0.000 1.014 58 L CA -1.185 53.855 54.840 0.333 0.000 0.815 58 L CB 1.073 43.240 42.059 0.180 0.000 1.247 58 L HN 0.604 nan 8.230 nan 0.000 0.421 59 F N 3.207 123.398 119.950 0.402 0.000 2.467 59 F HA 0.154 4.681 4.527 -0.000 0.000 0.362 59 F C 0.266 176.180 175.800 0.191 0.000 1.090 59 F CA -0.002 58.233 58.000 0.392 0.000 1.202 59 F CB 0.588 39.731 39.000 0.240 0.000 1.113 59 F HN 0.419 nan 8.300 nan 0.000 0.541 60 D N 5.451 125.474 120.400 -0.628 0.000 2.441 60 D HA 0.304 4.944 4.640 0.000 0.000 0.231 60 D C 0.625 176.391 176.300 -0.891 0.000 1.073 60 D CA -0.016 53.663 54.000 -0.533 0.000 0.850 60 D CB 1.777 42.420 40.800 -0.262 0.000 1.062 60 D HN 0.733 nan 8.370 nan 0.000 0.524 61 A N 2.636 124.963 122.820 -0.821 0.000 1.972 61 A HA -0.155 4.165 4.320 0.000 0.000 0.219 61 A C 1.931 179.217 177.584 -0.497 0.000 1.169 61 A CA 1.703 53.262 52.037 -0.797 0.000 0.635 61 A CB -0.314 18.068 19.000 -1.031 0.000 0.810 61 A HN 0.560 nan 8.150 nan 0.000 0.446 62 S N -0.826 114.679 115.700 -0.325 0.000 2.603 62 S HA -0.039 4.431 4.470 0.000 0.000 0.229 62 S C 0.493 175.020 174.600 -0.121 0.000 0.972 62 S CA 1.003 59.101 58.200 -0.169 0.000 0.935 62 S CB -0.148 62.984 63.200 -0.113 0.000 0.769 62 S HN 0.471 nan 8.310 nan 0.000 0.536 63 D N 1.003 121.305 120.400 -0.164 0.000 2.431 63 D HA 0.237 4.877 4.640 0.000 0.000 0.213 63 D C -0.208 176.064 176.300 -0.047 0.000 1.130 63 D CA 0.136 54.077 54.000 -0.099 0.000 0.834 63 D CB 0.911 41.641 40.800 -0.116 0.000 0.985 63 D HN 0.388 nan 8.370 nan 0.000 0.504 64 S N 0.056 115.741 115.700 -0.026 0.000 2.498 64 S HA 0.258 4.728 4.470 0.000 0.000 0.317 64 S C 1.152 175.849 174.600 0.161 0.000 1.090 64 S CA -0.535 57.728 58.200 0.104 0.000 1.089 64 S CB 1.184 64.522 63.200 0.231 0.000 0.997 64 S HN 0.017 nan 8.310 nan 0.000 0.470 65 S N 3.099 118.883 115.700 0.139 0.000 2.527 65 S HA -0.033 4.437 4.470 0.000 0.000 0.222 65 S C 1.405 176.102 174.600 0.163 0.000 0.985 65 S CA 0.677 58.958 58.200 0.135 0.000 0.921 65 S CB -0.315 62.939 63.200 0.091 0.000 0.772 65 S HN 0.819 nan 8.310 nan 0.000 0.529 66 S N -0.263 115.553 115.700 0.195 0.000 2.556 66 S HA 0.212 4.682 4.470 0.000 0.000 0.216 66 S C 0.256 175.001 174.600 0.242 0.000 0.970 66 S CA -0.796 57.513 58.200 0.182 0.000 0.912 66 S CB -0.855 62.438 63.200 0.155 0.000 0.790 66 S HN 0.615 nan 8.310 nan 0.000 0.504 67 Y N 3.350 123.765 120.300 0.192 0.000 2.597 67 Y HA 0.353 4.903 4.550 -0.000 0.000 0.336 67 Y C -0.222 175.785 175.900 0.179 0.000 1.216 67 Y CA 0.064 58.309 58.100 0.241 0.000 1.463 67 Y CB 0.463 39.105 38.460 0.302 0.000 1.303 67 Y HN -0.098 nan 8.280 nan 0.000 0.576 68 K N 6.410 126.469 120.400 -0.568 0.000 2.502 68 K HA 0.114 4.434 4.320 0.000 0.000 0.254 68 K C -0.852 175.274 176.600 -0.789 0.000 0.947 68 K CA -0.667 55.304 56.287 -0.526 0.000 0.834 68 K CB 0.915 33.299 32.500 -0.194 0.000 1.112 68 K HN 0.863 nan 8.250 nan 0.000 0.427 69 H N 3.109 121.727 119.070 -0.754 0.000 2.790 69 H HA 0.084 4.640 4.556 0.000 0.000 0.358 69 H C -0.335 174.901 175.328 -0.153 0.000 1.103 69 H CA 1.204 57.038 56.048 -0.356 0.000 1.426 69 H CB 1.010 30.733 29.762 -0.065 0.000 1.424 69 H HN 0.704 nan 8.280 nan 0.000 0.599 70 N N 1.825 120.055 118.700 -0.783 0.000 2.919 70 N HA -0.008 4.732 4.740 0.000 0.000 0.263 70 N C 1.063 176.182 175.510 -0.652 0.000 0.913 70 N CA 0.883 53.616 53.050 -0.527 0.000 1.085 70 N CB 0.242 38.577 38.487 -0.254 0.000 1.553 70 N HN 0.838 nan 8.380 nan 0.000 0.932 71 G N 0.832 109.387 108.800 -0.408 0.000 2.179 71 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 71 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 71 G C -0.054 174.825 174.900 -0.034 0.000 0.977 71 G CA 0.829 45.812 45.100 -0.196 0.000 0.641 71 G HN 0.466 nan 8.290 nan 0.000 0.533 72 T N 1.312 115.846 114.554 -0.034 0.000 2.853 72 T HA 0.362 4.712 4.350 0.000 0.000 0.298 72 T C 0.483 175.207 174.700 0.040 0.000 0.978 72 T CA 0.434 62.529 62.100 -0.008 0.000 1.152 72 T CB 1.328 70.177 68.868 -0.030 0.000 0.914 72 T HN 0.459 nan 8.240 nan 0.000 0.539 73 E N 3.027 123.248 120.200 0.036 0.000 2.384 73 E HA 0.390 4.740 4.350 0.000 0.000 0.266 73 E C -0.472 176.131 176.600 0.004 0.000 1.012 73 E CA -0.452 55.975 56.400 0.046 0.000 0.901 73 E CB 0.356 30.071 29.700 0.026 0.000 0.967 73 E HN 0.573 nan 8.360 nan 0.000 0.435 74 L N 0.940 122.154 121.223 -0.015 0.000 2.466 74 L HA 0.637 4.977 4.340 0.000 0.000 0.258 74 L C -1.260 175.558 176.870 -0.087 0.000 0.973 74 L CA -0.757 54.052 54.840 -0.052 0.000 0.826 74 L CB 2.492 44.514 42.059 -0.061 0.000 1.372 74 L HN 0.317 nan 8.230 nan 0.000 0.409 75 T N 3.754 118.253 114.554 -0.092 0.000 2.841 75 T HA 0.723 5.073 4.350 0.000 0.000 0.283 75 T C -0.959 173.657 174.700 -0.139 0.000 1.000 75 T CA -0.383 61.646 62.100 -0.118 0.000 0.977 75 T CB 1.623 70.442 68.868 -0.082 0.000 0.979 75 T HN 0.370 nan 8.240 nan 0.000 0.446 76 L N 4.621 125.732 121.223 -0.187 0.000 2.319 76 L HA 0.529 4.869 4.340 0.000 0.000 0.281 76 L C 0.105 176.828 176.870 -0.246 0.000 1.005 76 L CA -0.840 53.854 54.840 -0.243 0.000 0.828 76 L CB 1.257 43.172 42.059 -0.239 0.000 1.227 76 L HN 0.537 nan 8.230 nan 0.000 0.415 77 R N 3.354 123.682 120.500 -0.286 0.000 2.246 77 R HA 0.470 4.810 4.340 0.000 0.000 0.332 77 R C -1.271 174.876 176.300 -0.254 0.000 0.974 77 R CA -0.370 55.630 56.100 -0.167 0.000 0.837 77 R CB 0.044 30.292 30.300 -0.086 0.000 1.145 77 R HN 0.349 nan 8.270 nan 0.000 0.467 78 Y N 0.465 120.812 120.300 0.079 0.000 2.565 78 Y HA 0.254 4.804 4.550 -0.000 0.000 0.325 78 Y C 1.834 177.779 175.900 0.075 0.000 1.221 78 Y CA -0.581 57.576 58.100 0.096 0.000 1.316 78 Y CB 1.244 39.791 38.460 0.144 0.000 1.404 78 Y HN 0.532 nan 8.280 nan 0.000 0.527 79 S N -0.441 115.408 115.700 0.248 0.000 2.368 79 S HA -0.156 4.314 4.470 0.000 0.000 0.225 79 S C 1.581 176.263 174.600 0.137 0.000 1.030 79 S CA 1.899 60.193 58.200 0.158 0.000 0.999 79 S CB -0.522 62.765 63.200 0.145 0.000 0.844 79 S HN 0.861 nan 8.310 nan 0.000 0.459 80 T N -1.527 113.107 114.554 0.135 0.000 3.069 80 T HA 0.559 4.909 4.350 0.000 0.000 0.252 80 T C 0.482 175.201 174.700 0.031 0.000 1.053 80 T CA 0.287 62.423 62.100 0.060 0.000 0.964 80 T CB 0.589 69.458 68.868 0.003 0.000 1.005 80 T HN 0.433 nan 8.240 nan 0.000 0.532 81 G N -0.283 108.592 108.800 0.125 0.000 2.328 81 G HA2 0.475 4.435 3.960 0.000 0.000 0.295 81 G HA3 0.475 4.435 3.960 0.000 0.000 0.295 81 G C -1.536 173.542 174.900 0.298 0.000 1.413 81 G CA -0.699 44.491 45.100 0.151 0.000 0.817 81 G HN 0.200 nan 8.290 nan 0.000 0.546 82 T N -0.281 114.437 114.554 0.274 0.000 2.893 82 T HA 0.768 5.118 4.350 0.000 0.000 0.291 82 T C -0.233 174.506 174.700 0.065 0.000 1.028 82 T CA -0.280 61.930 62.100 0.183 0.000 0.995 82 T CB 1.687 70.597 68.868 0.070 0.000 1.051 82 T HN 1.663 nan 8.240 nan 0.000 0.470 83 V N -0.670 119.163 119.914 -0.135 0.000 2.876 83 V HA 0.981 5.101 4.120 0.000 0.000 0.312 83 V C -0.480 175.386 176.094 -0.380 0.000 1.085 83 V CA -0.705 61.323 62.300 -0.453 0.000 0.945 83 V CB 1.944 33.153 31.823 -1.023 0.000 1.017 83 V HN 0.835 nan 8.190 nan 0.000 0.428 84 S N 1.194 116.674 115.700 -0.368 0.000 2.569 84 S HA 1.019 5.489 4.470 0.000 0.000 0.280 84 S C -0.037 174.422 174.600 -0.236 0.000 1.111 84 S CA 0.425 58.477 58.200 -0.247 0.000 0.887 84 S CB 1.703 64.814 63.200 -0.148 0.000 1.095 84 S HN 2.085 nan 8.310 nan 0.000 0.476 85 G N 1.709 110.421 108.800 -0.147 0.000 2.485 85 G HA2 0.505 4.465 3.960 0.000 0.000 0.182 85 G HA3 0.505 4.465 3.960 0.000 0.000 0.182 85 G C -1.816 173.110 174.900 0.043 0.000 1.172 85 G CA -0.050 45.002 45.100 -0.080 0.000 0.996 85 G HN 1.202 nan 8.290 nan 0.000 0.496 86 F N -0.787 119.110 119.950 -0.088 0.000 2.626 86 F HA 0.849 5.376 4.527 -0.000 0.000 0.311 86 F C -0.731 174.985 175.800 -0.139 0.000 1.088 86 F CA -1.563 56.381 58.000 -0.095 0.000 0.949 86 F CB 1.101 40.061 39.000 -0.067 0.000 1.322 86 F HN 0.449 nan 8.300 nan 0.000 0.461 87 L N 2.113 123.321 121.223 -0.024 0.000 2.417 87 L HA 0.618 4.958 4.340 0.000 0.000 0.268 87 L C -0.059 176.689 176.870 -0.203 0.000 1.158 87 L CA -0.125 54.602 54.840 -0.190 0.000 0.819 87 L CB 1.397 43.379 42.059 -0.129 0.000 1.112 87 L HN 0.831 nan 8.230 nan 0.000 0.458 88 S N 1.068 116.470 115.700 -0.497 0.000 2.579 88 S HA 0.413 4.883 4.470 0.000 0.000 0.272 88 S C -1.344 172.921 174.600 -0.559 0.000 1.141 88 S CA -0.700 57.229 58.200 -0.451 0.000 0.843 88 S CB 2.460 65.437 63.200 -0.372 0.000 1.122 88 S HN 0.582 nan 8.310 nan 0.000 0.468 89 Q N 1.084 120.738 119.800 -0.244 0.000 2.375 89 Q HA 0.661 5.001 4.340 0.000 0.000 0.271 89 Q C -2.019 174.089 176.000 0.180 0.000 1.074 89 Q CA -0.463 55.326 55.803 -0.024 0.000 0.808 89 Q CB 1.760 30.462 28.738 -0.062 0.000 1.327 89 Q HN 0.692 nan 8.270 nan 0.000 0.441 90 D N 1.502 122.081 120.400 0.297 0.000 2.764 90 D HA 0.238 4.878 4.640 0.000 0.000 0.293 90 D C -1.149 175.243 176.300 0.153 0.000 1.287 90 D CA -0.519 53.647 54.000 0.276 0.000 0.768 90 D CB 1.133 42.190 40.800 0.427 0.000 1.288 90 D HN 0.667 nan 8.370 nan 0.000 0.426 91 I N -0.312 120.330 120.570 0.119 0.000 2.441 91 I HA 0.514 4.684 4.170 0.000 0.000 0.287 91 I C -0.235 175.889 176.117 0.010 0.000 1.049 91 I CA -0.358 60.979 61.300 0.061 0.000 1.381 91 I CB 0.704 38.745 38.000 0.068 0.000 1.409 91 I HN 0.190 nan 8.210 nan 0.000 0.523 92 I N 5.253 125.810 120.570 -0.022 0.000 2.406 92 I HA 0.289 4.459 4.170 0.000 0.000 0.290 92 I C -0.174 175.934 176.117 -0.014 0.000 0.999 92 I CA -0.400 60.862 61.300 -0.063 0.000 1.124 92 I CB 2.213 40.136 38.000 -0.128 0.000 1.289 92 I HN 0.642 nan 8.210 nan 0.000 0.441 93 T N 5.945 120.501 114.554 0.004 0.000 2.749 93 T HA 0.494 4.844 4.350 0.000 0.000 0.287 93 T C -0.329 174.394 174.700 0.037 0.000 0.970 93 T CA -0.386 61.729 62.100 0.024 0.000 0.980 93 T CB 1.117 70.005 68.868 0.034 0.000 0.924 93 T HN 0.228 nan 8.240 nan 0.000 0.456 94 V N 2.305 122.244 119.914 0.041 0.000 2.524 94 V HA 0.609 4.729 4.120 0.000 0.000 0.297 94 V C 0.971 177.085 176.094 0.034 0.000 1.035 94 V CA -0.813 61.526 62.300 0.065 0.000 0.867 94 V CB 1.234 33.111 31.823 0.091 0.000 1.004 94 V HN 1.108 nan 8.190 nan 0.000 0.426 95 G N 3.170 111.987 108.800 0.028 0.000 2.321 95 G HA2 0.049 4.009 3.960 0.000 0.000 0.287 95 G HA3 0.049 4.009 3.960 0.000 0.000 0.287 95 G C 1.269 176.175 174.900 0.010 0.000 1.018 95 G CA 1.231 46.333 45.100 0.003 0.000 0.855 95 G HN 2.386 nan 8.290 nan 0.000 0.507 96 G N -1.627 107.184 108.800 0.018 0.000 2.258 96 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 96 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 96 G C 0.471 175.379 174.900 0.014 0.000 1.006 96 G CA 0.246 45.356 45.100 0.016 0.000 0.620 96 G HN 1.208 nan 8.290 nan 0.000 0.511 97 I N 2.061 122.638 120.570 0.012 0.000 2.428 97 I HA 0.442 4.612 4.170 0.000 0.000 0.289 97 I C 0.108 176.230 176.117 0.008 0.000 1.019 97 I CA -0.176 61.127 61.300 0.006 0.000 1.351 97 I CB 1.630 39.629 38.000 -0.001 0.000 1.412 97 I HN 0.013 nan 8.210 nan 0.000 0.513 98 T N 6.098 120.655 114.554 0.005 0.000 2.770 98 T HA 0.539 4.889 4.350 0.000 0.000 0.283 98 T C -0.430 174.271 174.700 0.002 0.000 0.988 98 T CA -0.526 61.579 62.100 0.008 0.000 0.957 98 T CB 1.232 70.109 68.868 0.015 0.000 0.930 98 T HN 0.429 nan 8.240 nan 0.000 0.443 99 V N 0.885 120.800 119.914 0.001 0.000 2.925 99 V HA 0.727 4.847 4.120 0.000 0.000 0.311 99 V C -0.052 176.047 176.094 0.009 0.000 1.104 99 V CA -0.957 61.342 62.300 -0.002 0.000 0.954 99 V CB 1.832 33.646 31.823 -0.015 0.000 1.022 99 V HN 0.690 nan 8.190 nan 0.000 0.427 100 T N 3.785 118.348 114.554 0.015 0.000 2.832 100 T HA 0.582 4.932 4.350 0.000 0.000 0.296 100 T C -0.384 174.338 174.700 0.035 0.000 0.968 100 T CA 0.200 62.320 62.100 0.032 0.000 1.107 100 T CB 0.979 69.864 68.868 0.028 0.000 0.916 100 T HN 0.978 nan 8.240 nan 0.000 0.517 101 Q N 2.517 122.356 119.800 0.066 0.000 2.345 101 Q HA 0.488 4.828 4.340 0.000 0.000 0.275 101 Q C -1.373 174.728 176.000 0.169 0.000 1.063 101 Q CA -0.714 55.141 55.803 0.086 0.000 0.819 101 Q CB 1.394 30.165 28.738 0.054 0.000 1.356 101 Q HN 0.422 nan 8.270 nan 0.000 0.418 102 M N 4.552 124.216 119.600 0.107 0.000 2.144 102 M HA 0.448 4.928 4.480 0.000 0.000 0.356 102 M C -1.168 175.201 176.300 0.116 0.000 1.217 102 M CA -0.191 55.136 55.300 0.046 0.000 1.087 102 M CB -0.049 32.541 32.600 -0.017 0.000 1.609 102 M HN 0.704 nan 8.290 nan 0.000 0.467 103 F N 0.494 120.384 119.950 -0.099 0.000 2.664 103 F HA 0.898 5.425 4.527 0.000 0.000 0.317 103 F C -0.022 175.702 175.800 -0.127 0.000 1.108 103 F CA -1.510 56.421 58.000 -0.115 0.000 0.957 103 F CB 0.778 39.666 39.000 -0.187 0.000 1.365 103 F HN 0.504 nan 8.300 nan 0.000 0.475 104 G N 0.329 109.138 108.800 0.015 0.000 2.356 104 G HA2 0.481 4.441 3.960 0.000 0.000 0.298 104 G HA3 0.481 4.441 3.960 0.000 0.000 0.298 104 G C -1.379 173.429 174.900 -0.154 0.000 1.145 104 G CA -0.605 44.406 45.100 -0.148 0.000 0.850 104 G HN 0.687 nan 8.290 nan 0.000 0.487 105 E N 1.397 121.293 120.200 -0.506 0.000 2.081 105 E HA 0.264 4.614 4.350 0.000 0.000 0.276 105 E C -0.501 175.827 176.600 -0.453 0.000 0.950 105 E CA -0.421 55.693 56.400 -0.476 0.000 0.776 105 E CB 2.000 31.168 29.700 -0.887 0.000 1.094 105 E HN 0.179 nan 8.360 nan 0.000 0.402 106 V N 3.408 123.197 119.914 -0.208 0.000 2.461 106 V HA 0.045 4.165 4.120 0.000 0.000 0.275 106 V C 1.244 177.220 176.094 -0.198 0.000 1.047 106 V CA 0.272 62.410 62.300 -0.270 0.000 0.955 106 V CB 1.178 32.756 31.823 -0.408 0.000 0.988 106 V HN 0.828 nan 8.190 nan 0.000 0.471 107 T N 0.553 114.996 114.554 -0.185 0.000 3.044 107 T HA 0.336 4.686 4.350 0.000 0.000 0.260 107 T C 0.245 174.755 174.700 -0.317 0.000 1.019 107 T CA -0.182 61.856 62.100 -0.105 0.000 0.921 107 T CB 0.104 69.017 68.868 0.076 0.000 1.053 107 T HN 0.638 nan 8.240 nan 0.000 0.533 108 E N 1.143 121.028 120.200 -0.525 0.000 2.283 108 E HA 0.502 4.852 4.350 0.000 0.000 0.258 108 E C -1.560 174.542 176.600 -0.830 0.000 0.893 108 E CA -0.263 55.551 56.400 -0.976 0.000 0.798 108 E CB 2.153 31.576 29.700 -0.462 0.000 1.242 108 E HN 0.268 nan 8.360 nan 0.000 0.414 109 M N 4.906 123.928 119.600 -0.963 0.000 2.037 109 M HA 0.303 4.783 4.480 0.000 0.000 0.255 109 M C -2.714 173.518 176.300 -0.112 0.000 0.914 109 M CA -1.959 53.009 55.300 -0.553 0.000 0.986 109 M CB 1.471 33.728 32.600 -0.572 0.000 1.947 109 M HN 0.128 nan 8.290 nan 0.000 0.419 110 P HA 0.003 nan 4.420 nan 0.000 0.262 110 P C 0.349 177.821 177.300 0.287 0.000 1.182 110 P CA 0.453 63.715 63.100 0.271 0.000 0.761 110 P CB 0.720 32.557 31.700 0.228 0.000 0.795 111 A N 4.375 127.322 122.820 0.212 0.000 1.927 111 A HA -0.156 4.164 4.320 0.000 0.000 0.220 111 A C 1.058 178.683 177.584 0.069 0.000 1.185 111 A CA 1.502 53.617 52.037 0.131 0.000 0.639 111 A CB -0.764 18.282 19.000 0.076 0.000 0.820 111 A HN 0.508 nan 8.150 nan 0.000 0.451 112 L N -0.058 121.194 121.223 0.050 0.000 2.287 112 L HA 0.384 4.724 4.340 0.000 0.000 0.287 112 L C -1.581 175.266 176.870 -0.038 0.000 1.022 112 L CA -1.298 53.523 54.840 -0.031 0.000 0.814 112 L CB 1.876 43.917 42.059 -0.030 0.000 1.217 112 L HN 0.101 nan 8.230 nan 0.000 0.420 113 P HA 0.078 nan 4.420 nan 0.000 0.267 113 P C 1.175 178.247 177.300 -0.380 0.000 1.289 113 P CA 0.251 63.164 63.100 -0.312 0.000 0.866 113 P CB 0.231 31.697 31.700 -0.390 0.000 1.309 114 F N -0.386 119.525 119.950 -0.065 0.000 2.408 114 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 114 F C 2.387 178.154 175.800 -0.054 0.000 1.090 114 F CA 0.782 58.717 58.000 -0.108 0.000 1.427 114 F CB -0.649 38.284 39.000 -0.112 0.000 1.070 114 F HN -0.157 nan 8.300 nan 0.000 0.549 115 M N -0.517 119.117 119.600 0.057 0.000 2.394 115 M HA -0.054 4.426 4.480 0.000 0.000 0.264 115 M C 1.724 177.965 176.300 -0.097 0.000 1.073 115 M CA 1.302 56.583 55.300 -0.032 0.000 1.111 115 M CB -0.830 31.696 32.600 -0.122 0.000 1.401 115 M HN 0.208 nan 8.290 nan 0.000 0.448 116 L N -0.612 120.544 121.223 -0.111 0.000 2.592 116 L HA 0.203 4.543 4.340 0.000 0.000 0.227 116 L C 0.790 177.563 176.870 -0.162 0.000 1.127 116 L CA -0.537 54.234 54.840 -0.115 0.000 0.884 116 L CB -0.370 41.628 42.059 -0.103 0.000 1.065 116 L HN 0.014 nan 8.230 nan 0.000 0.457 117 A N -0.002 122.674 122.820 -0.239 0.000 2.320 117 A HA 0.208 4.528 4.320 0.000 0.000 0.287 117 A C 1.073 178.401 177.584 -0.426 0.000 1.181 117 A CA -0.372 51.347 52.037 -0.529 0.000 0.831 117 A CB 0.639 19.070 19.000 -0.949 0.000 1.102 117 A HN 0.115 nan 8.150 nan 0.000 0.513 118 E N 1.676 121.552 120.200 -0.541 0.000 2.112 118 E HA -0.023 4.327 4.350 0.000 0.000 0.190 118 E C 0.249 176.549 176.600 -0.500 0.000 0.979 118 E CA 0.699 56.762 56.400 -0.561 0.000 0.814 118 E CB -0.086 29.163 29.700 -0.752 0.000 0.762 118 E HN 0.765 nan 8.360 nan 0.000 0.460 119 F N 0.295 119.981 119.950 -0.440 0.000 2.403 119 F HA 0.226 4.753 4.527 -0.000 0.000 0.320 119 F C 1.069 176.792 175.800 -0.127 0.000 1.176 119 F CA -0.625 57.121 58.000 -0.425 0.000 1.206 119 F CB 0.379 39.169 39.000 -0.351 0.000 1.235 119 F HN -0.301 nan 8.300 nan 0.000 0.565 120 D N 0.114 120.549 120.400 0.058 0.000 2.338 120 D HA 0.230 4.870 4.640 0.000 0.000 0.224 120 D C 0.908 177.067 176.300 -0.235 0.000 0.967 120 D CA 1.073 55.071 54.000 -0.003 0.000 0.896 120 D CB 0.461 41.396 40.800 0.224 0.000 1.028 120 D HN 0.733 nan 8.370 nan 0.000 0.493 121 G N -0.252 108.358 108.800 -0.315 0.000 2.911 121 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 121 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 121 G C -1.533 172.806 174.900 -0.935 0.000 1.283 121 G CA -0.312 44.149 45.100 -1.065 0.000 0.805 121 G HN -0.038 nan 8.290 nan 0.000 0.548 122 V N -0.580 118.552 119.914 -1.303 0.000 2.841 122 V HA 0.605 4.725 4.120 0.000 0.000 0.310 122 V C -0.762 174.968 176.094 -0.606 0.000 1.090 122 V CA -0.679 61.126 62.300 -0.824 0.000 0.930 122 V CB 2.014 33.499 31.823 -0.562 0.000 1.014 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 V N 2.784 122.385 119.914 -0.523 0.000 2.326 123 V HA 0.566 4.686 4.120 0.000 0.000 0.281 123 V C 0.795 176.789 176.094 -0.166 0.000 1.015 123 V CA -0.375 61.701 62.300 -0.373 0.000 0.823 123 V CB 1.494 32.976 31.823 -0.568 0.000 1.009 123 V HN 1.032 nan 8.190 nan 0.000 0.436 124 G N 5.092 113.867 108.800 -0.042 0.000 2.365 124 G HA2 0.338 4.298 3.960 0.000 0.000 0.249 124 G HA3 0.338 4.298 3.960 0.000 0.000 0.249 124 G C 0.513 175.424 174.900 0.017 0.000 1.288 124 G CA -0.304 44.818 45.100 0.035 0.000 0.887 124 G HN 0.543 nan 8.290 nan 0.000 0.524 125 M N 2.630 122.232 119.600 0.003 0.000 2.346 125 M HA 0.192 4.672 4.480 0.000 0.000 0.280 125 M C 1.335 177.716 176.300 0.135 0.000 1.075 125 M CA -0.566 54.672 55.300 -0.105 0.000 0.989 125 M CB 0.337 32.727 32.600 -0.349 0.000 1.447 125 M HN 0.540 nan 8.290 nan 0.000 0.511 126 G N 0.105 109.026 108.800 0.201 0.000 2.588 126 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 126 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 126 G C -0.596 174.353 174.900 0.082 0.000 1.307 126 G CA -0.482 44.785 45.100 0.278 0.000 1.016 126 G HN 0.125 nan 8.290 nan 0.000 0.503 127 F N -1.111 118.835 119.950 -0.006 0.000 2.378 127 F HA 0.302 4.829 4.527 0.000 0.000 0.319 127 F C 1.685 177.487 175.800 0.003 0.000 1.155 127 F CA -0.558 57.420 58.000 -0.037 0.000 1.157 127 F CB 1.194 40.094 39.000 -0.166 0.000 1.252 127 F HN 0.279 nan 8.300 nan 0.000 0.550 128 I N 0.628 121.322 120.570 0.207 0.000 2.567 128 I HA -0.221 3.949 4.170 0.000 0.000 0.257 128 I C 1.589 177.758 176.117 0.088 0.000 1.184 128 I CA 1.228 62.599 61.300 0.119 0.000 1.451 128 I CB -0.091 37.964 38.000 0.092 0.000 1.089 128 I HN 0.663 nan 8.210 nan 0.000 0.441 129 E N 0.454 120.707 120.200 0.088 0.000 2.265 129 E HA -0.220 4.130 4.350 0.000 0.000 0.196 129 E C 1.588 178.202 176.600 0.024 0.000 0.996 129 E CA 0.897 57.312 56.400 0.025 0.000 0.832 129 E CB 0.004 29.682 29.700 -0.036 0.000 0.756 129 E HN 0.487 nan 8.360 nan 0.000 0.491 130 Q N -0.723 119.111 119.800 0.057 0.000 2.247 130 Q HA 0.318 4.658 4.340 0.000 0.000 0.211 130 Q C -0.190 175.835 176.000 0.041 0.000 0.861 130 Q CA 0.064 55.894 55.803 0.045 0.000 0.949 130 Q CB 0.792 29.571 28.738 0.068 0.000 1.115 130 Q HN 0.147 nan 8.270 nan 0.000 0.507 131 A N 1.574 124.423 122.820 0.048 0.000 2.450 131 A HA 0.310 4.630 4.320 0.000 0.000 0.255 131 A C 0.211 177.803 177.584 0.014 0.000 1.096 131 A CA -0.327 51.733 52.037 0.039 0.000 0.778 131 A CB 0.179 19.208 19.000 0.048 0.000 1.031 131 A HN 0.112 nan 8.150 nan 0.000 0.494 132 I N 1.909 122.479 120.570 0.000 0.000 2.529 132 I HA 0.285 4.455 4.170 0.000 0.000 0.284 132 I C 1.541 177.650 176.117 -0.013 0.000 1.082 132 I CA 1.471 62.760 61.300 -0.018 0.000 1.406 132 I CB -0.018 37.958 38.000 -0.041 0.000 1.405 132 I HN 1.116 nan 8.210 nan 0.000 0.548 133 G N 6.147 114.937 108.800 -0.016 0.000 2.168 133 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 133 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 133 G C 0.668 175.562 174.900 -0.009 0.000 0.997 133 G CA 0.120 45.210 45.100 -0.016 0.000 0.708 133 G HN 0.630 nan 8.290 nan 0.000 0.520 134 R N -2.656 117.843 120.500 -0.002 0.000 3.322 134 R HA -0.164 4.176 4.340 0.000 0.000 0.253 134 R C 0.471 176.775 176.300 0.007 0.000 0.987 134 R CA 1.050 57.153 56.100 0.005 0.000 0.666 134 R CB -2.638 27.663 30.300 0.001 0.000 1.072 134 R HN 0.871 nan 8.270 nan 0.000 0.447 135 V N 1.227 121.148 119.914 0.011 0.000 2.465 135 V HA 0.143 4.263 4.120 0.000 0.000 0.279 135 V C 1.137 177.247 176.094 0.027 0.000 1.045 135 V CA -0.316 61.991 62.300 0.012 0.000 0.938 135 V CB 1.896 33.725 31.823 0.010 0.000 0.986 135 V HN 0.290 nan 8.190 nan 0.000 0.467 136 T N 8.501 123.069 114.554 0.024 0.000 2.871 136 T HA 0.118 4.468 4.350 0.000 0.000 0.296 136 T C -2.277 172.448 174.700 0.043 0.000 0.998 136 T CA -0.256 61.864 62.100 0.033 0.000 1.162 136 T CB 0.404 69.286 68.868 0.023 0.000 0.947 136 T HN 0.479 nan 8.240 nan 0.000 0.536 137 P HA 0.221 nan 4.420 nan 0.000 0.271 137 P C 1.150 178.487 177.300 0.062 0.000 1.218 137 P CA -0.478 62.663 63.100 0.068 0.000 0.780 137 P CB 0.567 32.319 31.700 0.088 0.000 0.901 138 I N 1.668 122.273 120.570 0.058 0.000 2.335 138 I HA -0.268 3.902 4.170 0.000 0.000 0.251 138 I C 1.636 177.787 176.117 0.057 0.000 1.129 138 I CA 1.494 62.822 61.300 0.046 0.000 1.402 138 I CB -0.122 37.901 38.000 0.039 0.000 1.069 138 I HN 0.301 nan 8.210 nan 0.000 0.424 139 F N 1.118 121.036 119.950 -0.053 0.000 2.325 139 F HA -0.196 4.331 4.527 0.000 0.000 0.299 139 F C 2.082 177.882 175.800 0.000 0.000 1.090 139 F CA 1.266 59.234 58.000 -0.054 0.000 1.392 139 F CB -0.080 38.854 39.000 -0.111 0.000 1.053 139 F HN 0.121 nan 8.300 nan 0.000 0.521 140 D N 0.024 120.444 120.400 0.032 0.000 2.144 140 D HA -0.168 4.472 4.640 0.000 0.000 0.200 140 D C 1.694 177.944 176.300 -0.084 0.000 0.978 140 D CA 1.200 55.191 54.000 -0.015 0.000 0.833 140 D CB -0.497 40.330 40.800 0.045 0.000 0.961 140 D HN 0.452 nan 8.370 nan 0.000 0.470 141 N N 0.265 118.926 118.700 -0.065 0.000 2.188 141 N HA -0.054 4.686 4.740 0.000 0.000 0.184 141 N C 2.017 177.460 175.510 -0.112 0.000 1.018 141 N CA 0.409 53.421 53.050 -0.063 0.000 0.858 141 N CB 0.170 38.639 38.487 -0.030 0.000 0.989 141 N HN 0.131 nan 8.380 nan 0.000 0.426 142 I N 0.914 121.371 120.570 -0.189 0.000 2.252 142 I HA -0.209 3.961 4.170 0.000 0.000 0.245 142 I C 1.991 177.946 176.117 -0.271 0.000 1.102 142 I CA 0.938 62.099 61.300 -0.230 0.000 1.385 142 I CB -0.196 37.620 38.000 -0.306 0.000 1.064 142 I HN 0.144 nan 8.210 nan 0.000 0.414 143 I N 0.360 120.698 120.570 -0.387 0.000 2.286 143 I HA -0.274 3.896 4.170 0.000 0.000 0.248 143 I C 2.486 178.524 176.117 -0.132 0.000 1.115 143 I CA 1.226 62.359 61.300 -0.277 0.000 1.392 143 I CB -0.258 37.592 38.000 -0.251 0.000 1.065 143 I HN 0.146 nan 8.210 nan 0.000 0.418 144 S N 0.118 115.755 115.700 -0.106 0.000 2.469 144 S HA -0.205 4.265 4.470 0.000 0.000 0.238 144 S C 1.809 176.380 174.600 -0.049 0.000 0.998 144 S CA 1.036 59.202 58.200 -0.057 0.000 0.957 144 S CB -0.223 62.952 63.200 -0.042 0.000 0.764 144 S HN 0.515 nan 8.310 nan 0.000 0.514 145 Q N 0.063 119.825 119.800 -0.063 0.000 2.311 145 Q HA 0.122 4.462 4.340 0.000 0.000 0.203 145 Q C 1.295 177.273 176.000 -0.036 0.000 0.954 145 Q CA 0.405 56.181 55.803 -0.045 0.000 0.885 145 Q CB -0.097 28.612 28.738 -0.049 0.000 0.963 145 Q HN 0.586 nan 8.270 nan 0.000 0.471 146 G N 1.301 110.074 108.800 -0.045 0.000 2.314 146 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 146 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 146 G C 0.571 175.459 174.900 -0.020 0.000 1.059 146 G CA 0.463 45.546 45.100 -0.028 0.000 0.982 146 G HN 0.410 nan 8.290 nan 0.000 0.505 147 V N -3.306 116.591 119.914 -0.028 0.000 3.455 147 V HA 0.517 4.637 4.120 0.000 0.000 0.250 147 V C 1.497 177.589 176.094 -0.003 0.000 1.230 147 V CA 0.303 62.594 62.300 -0.014 0.000 1.105 147 V CB -0.081 31.732 31.823 -0.017 0.000 0.850 147 V HN 0.353 nan 8.190 nan 0.000 0.461 148 L N 1.240 122.458 121.223 -0.009 0.000 2.461 148 L HA 0.284 4.624 4.340 0.000 0.000 0.272 148 L C 1.508 178.399 176.870 0.035 0.000 1.197 148 L CA -0.157 54.697 54.840 0.022 0.000 0.836 148 L CB 0.556 42.634 42.059 0.031 0.000 1.105 148 L HN 0.089 nan 8.230 nan 0.000 0.477 149 K N 0.921 121.352 120.400 0.050 0.000 2.365 149 K HA 0.109 4.429 4.320 0.000 0.000 0.197 149 K C -0.338 176.296 176.600 0.057 0.000 1.042 149 K CA 0.783 57.098 56.287 0.047 0.000 0.987 149 K CB 0.283 32.810 32.500 0.045 0.000 0.779 149 K HN 0.511 nan 8.250 nan 0.000 0.484 150 E N -0.614 119.636 120.200 0.083 0.000 2.352 150 E HA 0.107 4.457 4.350 0.000 0.000 0.280 150 E C -1.447 175.252 176.600 0.165 0.000 0.930 150 E CA -0.485 55.974 56.400 0.098 0.000 0.765 150 E CB 1.593 31.344 29.700 0.086 0.000 1.219 150 E HN -0.129 nan 8.360 nan 0.000 0.434 151 D N 1.785 122.290 120.400 0.175 0.000 2.934 151 D HA 0.133 4.773 4.640 0.000 0.000 0.237 151 D C -0.724 175.797 176.300 0.367 0.000 1.158 151 D CA 0.402 54.581 54.000 0.299 0.000 0.971 151 D CB 0.148 41.084 40.800 0.227 0.000 1.123 151 D HN 0.191 nan 8.370 nan 0.000 0.467 152 V N -1.427 118.694 119.914 0.346 0.000 3.087 152 V HA 0.833 4.953 4.120 0.000 0.000 0.306 152 V C -1.162 175.024 176.094 0.153 0.000 1.187 152 V CA -1.210 61.168 62.300 0.129 0.000 0.999 152 V CB 1.813 33.634 31.823 -0.003 0.000 1.049 152 V HN 0.016 nan 8.190 nan 0.000 0.431 153 F N 0.509 120.365 119.950 -0.157 0.000 2.588 153 F HA 0.964 5.491 4.527 -0.000 0.000 0.314 153 F C -0.354 175.406 175.800 -0.066 0.000 1.069 153 F CA -0.878 57.017 58.000 -0.175 0.000 0.931 153 F CB 1.765 40.514 39.000 -0.418 0.000 1.260 153 F HN 0.547 nan 8.300 nan 0.000 0.465 154 S N 1.538 117.285 115.700 0.078 0.000 2.536 154 S HA 0.716 5.186 4.470 0.000 0.000 0.287 154 S C -1.603 172.899 174.600 -0.164 0.000 1.101 154 S CA -0.513 57.672 58.200 -0.025 0.000 0.950 154 S CB 1.402 64.622 63.200 0.034 0.000 1.056 154 S HN 0.479 nan 8.310 nan 0.000 0.481 155 F N 2.340 122.055 119.950 -0.391 0.000 2.458 155 F HA 0.501 5.028 4.527 0.000 0.000 0.336 155 F C -0.496 174.963 175.800 -0.569 0.000 1.114 155 F CA -0.758 56.985 58.000 -0.430 0.000 0.987 155 F CB 1.214 39.927 39.000 -0.480 0.000 1.130 155 F HN 0.605 nan 8.300 nan 0.000 0.458 156 Y N 4.540 124.673 120.300 -0.277 0.000 2.326 156 Y HA 0.455 5.005 4.550 0.000 0.000 0.329 156 Y C -1.883 174.036 175.900 0.033 0.000 0.973 156 Y CA -1.580 56.470 58.100 -0.084 0.000 1.162 156 Y CB 0.722 39.238 38.460 0.092 0.000 1.147 156 Y HN 0.564 nan 8.280 nan 0.000 0.456 157 Y N 6.413 126.270 120.300 -0.738 0.000 2.345 157 Y HA 0.257 4.807 4.550 -0.000 0.000 0.331 157 Y C 0.397 175.814 175.900 -0.805 0.000 0.959 157 Y CA -1.059 56.556 58.100 -0.808 0.000 1.204 157 Y CB 1.279 39.180 38.460 -0.931 0.000 1.135 157 Y HN 0.691 nan 8.280 nan 0.000 0.477 158 N N 2.192 120.582 118.700 -0.518 0.000 2.381 158 N HA 0.200 4.940 4.740 0.000 0.000 0.254 158 N C -0.418 175.093 175.510 0.001 0.000 1.264 158 N CA -0.682 52.209 53.050 -0.264 0.000 0.942 158 N CB 0.729 39.180 38.487 -0.060 0.000 1.190 158 N HN 0.573 nan 8.380 nan 0.000 0.495 159 R N 0.803 121.313 120.500 0.017 0.000 2.582 159 R HA 0.009 4.349 4.340 0.000 0.000 0.271 159 R C 0.823 177.136 176.300 0.022 0.000 1.078 159 R CA -0.314 55.800 56.100 0.023 0.000 1.127 159 R CB 0.356 30.661 30.300 0.009 0.000 1.038 159 R HN 0.608 nan 8.270 nan 0.000 0.500 160 D N 0.862 121.264 120.400 0.003 0.000 2.192 160 D HA -0.281 4.359 4.640 0.000 0.000 0.189 160 D C 0.622 176.913 176.300 -0.015 0.000 1.007 160 D CA 2.044 56.031 54.000 -0.023 0.000 0.859 160 D CB -0.025 40.766 40.800 -0.016 0.000 0.936 160 D HN 0.452 nan 8.370 nan 0.000 0.447 161 S N -1.115 114.587 115.700 0.002 0.000 3.366 161 S HA -0.209 4.261 4.470 0.000 0.000 0.625 161 S C 0.560 175.163 174.600 0.006 0.000 2.797 161 S CA 3.677 61.884 58.200 0.011 0.000 3.953 161 S CB -1.457 61.758 63.200 0.024 0.000 0.301 161 S HN 1.698 nan 8.310 nan 0.000 1.237 166 G N 0.953 109.781 108.800 0.046 0.000 2.422 166 G HA2 0.446 4.406 3.960 0.000 0.000 0.218 166 G HA3 0.446 4.406 3.960 0.000 0.000 0.218 166 G C 0.576 175.535 174.900 0.098 0.000 1.140 166 G CA 0.895 46.009 45.100 0.023 0.000 0.775 166 G HN 1.451 nan 8.290 nan 0.000 0.545 167 G N -2.046 106.824 108.800 0.116 0.000 2.320 167 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 167 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 167 G C -1.999 173.016 174.900 0.191 0.000 1.306 167 G CA -0.095 45.083 45.100 0.129 0.000 0.836 167 G HN 0.495 nan 8.290 nan 0.000 0.517 168 Q N -0.535 119.387 119.800 0.204 0.000 2.403 168 Q HA 0.528 4.868 4.340 0.000 0.000 0.267 168 Q C -1.897 174.053 176.000 -0.083 0.000 0.991 168 Q CA -0.711 55.147 55.803 0.091 0.000 0.906 168 Q CB 2.087 30.929 28.738 0.172 0.000 1.422 168 Q HN 0.624 nan 8.270 nan 0.000 0.400 169 I N 2.923 123.326 120.570 -0.277 0.000 2.441 169 I HA 0.499 4.669 4.170 0.000 0.000 0.295 169 I C -0.578 175.383 176.117 -0.261 0.000 0.994 169 I CA -1.110 59.876 61.300 -0.523 0.000 1.144 169 I CB 2.085 39.523 38.000 -0.937 0.000 1.314 169 I HN 0.351 nan 8.210 nan 0.000 0.445 170 V N 6.727 126.552 119.914 -0.147 0.000 2.409 170 V HA 0.343 4.463 4.120 0.000 0.000 0.291 170 V C -0.367 175.746 176.094 0.032 0.000 1.020 170 V CA -0.683 61.613 62.300 -0.007 0.000 0.848 170 V CB 1.714 33.604 31.823 0.111 0.000 0.990 170 V HN 0.338 nan 8.190 nan 0.000 0.430 171 L N 4.376 125.630 121.223 0.052 0.000 2.264 171 L HA 0.751 5.091 4.340 0.000 0.000 0.289 171 L C 1.097 178.081 176.870 0.191 0.000 1.044 171 L CA 1.058 56.003 54.840 0.175 0.000 0.807 171 L CB 0.414 42.562 42.059 0.148 0.000 1.192 171 L HN 0.963 nan 8.230 nan 0.000 0.425 172 G N 2.034 110.994 108.800 0.267 0.000 2.195 172 G HA2 0.037 3.997 3.960 0.000 0.000 0.224 172 G HA3 0.037 3.997 3.960 0.000 0.000 0.224 172 G C 0.361 175.349 174.900 0.147 0.000 0.990 172 G CA 0.079 45.297 45.100 0.197 0.000 0.639 172 G HN 1.244 nan 8.290 nan 0.000 0.514 173 G N -1.499 107.386 108.800 0.141 0.000 2.435 173 G HA2 0.673 4.633 3.960 0.000 0.000 0.228 173 G HA3 0.673 4.633 3.960 0.000 0.000 0.228 173 G C -0.979 174.014 174.900 0.156 0.000 1.198 173 G CA 0.808 45.981 45.100 0.122 0.000 0.948 173 G HN 1.230 nan 8.290 nan 0.000 0.487 174 S N -0.392 115.436 115.700 0.215 0.000 2.595 174 S HA 0.619 5.089 4.470 0.000 0.000 0.281 174 S C -1.966 172.836 174.600 0.336 0.000 1.117 174 S CA -0.498 57.927 58.200 0.375 0.000 0.873 174 S CB 2.144 65.614 63.200 0.450 0.000 1.108 174 S HN 0.629 nan 8.310 nan 0.000 0.477 175 D N 1.515 122.132 120.400 0.361 0.000 2.454 175 D HA 0.418 5.058 4.640 0.000 0.000 0.225 175 D C -1.936 174.293 176.300 -0.120 0.000 1.081 175 D CA -2.252 51.824 54.000 0.128 0.000 0.864 175 D CB 1.458 42.356 40.800 0.162 0.000 1.040 175 D HN 0.015 nan 8.370 nan 0.000 0.517 176 P HA -0.165 nan 4.420 nan 0.000 0.220 176 P C 1.095 177.956 177.300 -0.733 0.000 1.144 176 P CA 0.876 63.512 63.100 -0.772 0.000 0.800 176 P CB 0.395 31.850 31.700 -0.407 0.000 0.772 177 Q N -1.188 118.295 119.800 -0.529 0.000 2.291 177 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 177 Q C 0.917 176.473 176.000 -0.741 0.000 0.970 177 Q CA 1.540 56.987 55.803 -0.594 0.000 0.876 177 Q CB -0.567 27.802 28.738 -0.615 0.000 0.935 177 Q HN 0.432 nan 8.270 nan 0.000 0.455 178 H N -1.681 117.132 119.070 -0.430 0.000 2.528 178 H HA 0.229 4.785 4.556 0.000 0.000 0.282 178 H C -1.174 174.006 175.328 -0.247 0.000 1.097 178 H CA -0.247 55.544 56.048 -0.427 0.000 1.121 178 H CB 0.391 29.753 29.762 -0.667 0.000 1.590 178 H HN 0.197 nan 8.280 nan 0.000 0.553 179 Y N -1.209 118.887 120.300 -0.340 0.000 2.609 179 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 179 Y C -1.477 174.265 175.900 -0.264 0.000 1.129 179 Y CA -1.494 56.425 58.100 -0.301 0.000 1.040 179 Y CB 1.356 39.498 38.460 -0.531 0.000 1.310 179 Y HN 0.074 nan 8.280 nan 0.000 0.460 180 E N 1.064 121.254 120.200 -0.017 0.000 2.433 180 E HA 0.718 5.068 4.350 0.000 0.000 0.273 180 E C -0.056 176.548 176.600 0.007 0.000 0.950 180 E CA -1.126 55.226 56.400 -0.081 0.000 0.796 180 E CB 2.273 31.925 29.700 -0.081 0.000 1.330 180 E HN 1.530 nan 8.360 nan 0.000 0.455 181 G N 1.061 109.849 108.800 -0.019 0.000 2.698 181 G HA2 -0.217 3.743 3.960 0.000 0.000 0.233 181 G HA3 -0.217 3.743 3.960 0.000 0.000 0.233 181 G C -0.848 174.036 174.900 -0.026 0.000 1.352 181 G CA -0.044 45.057 45.100 0.001 0.000 0.879 181 G HN 0.944 nan 8.290 nan 0.000 0.567 182 N N -1.230 117.429 118.700 -0.069 0.000 2.457 182 N HA 0.747 5.487 4.740 0.000 0.000 0.290 182 N C -0.487 174.810 175.510 -0.356 0.000 1.232 182 N CA -1.030 51.922 53.050 -0.162 0.000 0.852 182 N CB 0.727 39.153 38.487 -0.103 0.000 1.313 182 N HN 0.487 nan 8.380 nan 0.000 0.522 183 F N -0.751 119.024 119.950 -0.292 0.000 2.410 183 F HA 0.257 4.784 4.527 -0.000 0.000 0.334 183 F C 0.350 175.753 175.800 -0.663 0.000 1.134 183 F CA 0.256 57.968 58.000 -0.480 0.000 1.227 183 F CB 0.635 39.212 39.000 -0.704 0.000 1.194 183 F HN 0.374 nan 8.300 nan 0.000 0.571 184 H N 1.041 120.059 119.070 -0.087 0.000 2.906 184 H HA 0.317 4.873 4.556 0.000 0.000 0.324 184 H C -1.310 173.942 175.328 -0.126 0.000 0.973 184 H CA -0.652 55.402 56.048 0.010 0.000 1.321 184 H CB 0.743 30.584 29.762 0.132 0.000 1.535 184 H HN 0.374 nan 8.280 nan 0.000 0.518 185 Y N 2.334 122.709 120.300 0.125 0.000 2.335 185 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 185 Y C -0.139 175.780 175.900 0.032 0.000 1.224 185 Y CA -0.895 57.205 58.100 0.001 0.000 1.241 185 Y CB 0.770 39.197 38.460 -0.055 0.000 1.235 185 Y HN 0.397 nan 8.280 nan 0.000 0.492 186 I N 2.003 122.644 120.570 0.119 0.000 2.466 186 I HA 0.284 4.454 4.170 0.000 0.000 0.289 186 I C -0.807 175.351 176.117 0.068 0.000 1.026 186 I CA -0.876 60.479 61.300 0.092 0.000 1.078 186 I CB 1.438 39.479 38.000 0.067 0.000 1.249 186 I HN 0.521 nan 8.210 nan 0.000 0.429 187 N N 5.012 123.751 118.700 0.065 0.000 2.508 187 N HA 0.412 5.152 4.740 0.000 0.000 0.264 187 N C -0.633 174.902 175.510 0.041 0.000 1.216 187 N CA -0.339 52.739 53.050 0.046 0.000 0.943 187 N CB 0.547 39.051 38.487 0.028 0.000 1.113 187 N HN 0.444 nan 8.380 nan 0.000 0.447 188 L N 2.307 123.554 121.223 0.040 0.000 2.456 188 L HA 0.087 4.427 4.340 0.000 0.000 0.272 188 L C 1.611 178.472 176.870 -0.016 0.000 1.189 188 L CA -0.102 54.753 54.840 0.025 0.000 0.846 188 L CB 0.434 42.487 42.059 -0.009 0.000 1.111 188 L HN 0.635 nan 8.230 nan 0.000 0.475 189 I N 0.996 121.556 120.570 -0.016 0.000 2.264 189 I HA -0.204 3.966 4.170 0.000 0.000 0.248 189 I C 0.816 176.894 176.117 -0.065 0.000 1.111 189 I CA 1.443 62.727 61.300 -0.028 0.000 1.382 189 I CB -0.097 37.894 38.000 -0.016 0.000 1.060 189 I HN 0.578 nan 8.210 nan 0.000 0.418 190 K N -0.770 119.560 120.400 -0.117 0.000 2.587 190 K HA 0.275 4.595 4.320 0.000 0.000 0.276 190 K C -0.749 175.654 176.600 -0.329 0.000 0.956 190 K CA -0.524 55.658 56.287 -0.175 0.000 0.857 190 K CB 1.210 33.618 32.500 -0.153 0.000 1.431 190 K HN -0.248 nan 8.250 nan 0.000 0.420 191 T N 0.964 115.291 114.554 -0.379 0.000 2.860 191 T HA 0.456 4.806 4.350 0.000 0.000 0.299 191 T C 0.960 175.123 174.700 -0.894 0.000 1.045 191 T CA 1.098 62.787 62.100 -0.686 0.000 1.071 191 T CB 0.738 69.362 68.868 -0.405 0.000 0.985 191 T HN 1.003 nan 8.240 nan 0.000 0.537 192 G N 0.041 107.789 108.800 -1.753 0.000 2.213 192 G HA2 -0.179 3.781 3.960 0.000 0.000 0.236 192 G HA3 -0.179 3.781 3.960 0.000 0.000 0.236 192 G C -0.075 174.391 174.900 -0.724 0.000 0.991 192 G CA -0.022 44.478 45.100 -1.001 0.000 0.629 192 G HN 0.919 nan 8.290 nan 0.000 0.517 193 V N -0.982 118.406 119.914 -0.877 0.000 2.752 193 V HA 0.472 4.592 4.120 0.000 0.000 0.302 193 V C -0.317 175.733 176.094 -0.074 0.000 1.133 193 V CA -0.897 61.264 62.300 -0.232 0.000 0.919 193 V CB 1.504 33.262 31.823 -0.107 0.000 1.026 193 V HN 0.329 nan 8.190 nan 0.000 0.429 194 W N 3.156 124.659 121.300 0.339 0.000 1.435 194 W HA 0.397 5.057 4.660 -0.000 0.000 0.471 194 W C 0.668 177.288 176.519 0.168 0.000 0.590 194 W CA 0.081 57.616 57.345 0.315 0.000 2.419 194 W CB 0.208 29.862 29.460 0.323 0.000 1.251 194 W HN 0.568 nan 8.180 nan 0.000 0.338 195 Q N 2.220 122.168 119.800 0.248 0.000 2.342 195 Q HA 0.646 4.986 4.340 0.000 0.000 0.267 195 Q C -0.365 175.701 176.000 0.110 0.000 1.038 195 Q CA -0.819 55.078 55.803 0.157 0.000 0.832 195 Q CB 1.763 30.558 28.738 0.095 0.000 1.323 195 Q HN 0.416 nan 8.270 nan 0.000 0.448 196 I N -0.826 119.799 120.570 0.092 0.000 2.934 196 I HA 0.537 4.707 4.170 0.000 0.000 0.306 196 I C -0.950 175.198 176.117 0.051 0.000 1.110 196 I CA -1.291 60.048 61.300 0.065 0.000 1.019 196 I CB 2.073 40.110 38.000 0.062 0.000 1.227 196 I HN 0.485 nan 8.210 nan 0.000 0.434 197 Q N 3.308 123.132 119.800 0.041 0.000 2.332 197 Q HA 0.402 4.742 4.340 0.000 0.000 0.263 197 Q C -0.955 175.061 176.000 0.028 0.000 0.979 197 Q CA 0.267 56.090 55.803 0.032 0.000 0.885 197 Q CB 1.110 29.861 28.738 0.022 0.000 1.218 197 Q HN 0.757 nan 8.270 nan 0.000 0.405 198 M N 4.240 123.847 119.600 0.012 0.000 2.134 198 M HA 0.330 4.810 4.480 0.000 0.000 0.310 198 M C -0.380 175.895 176.300 -0.042 0.000 0.966 198 M CA -0.163 55.131 55.300 -0.010 0.000 0.922 198 M CB 1.060 33.622 32.600 -0.063 0.000 1.537 198 M HN 0.670 nan 8.290 nan 0.000 0.424 199 K N 2.859 123.212 120.400 -0.079 0.000 2.365 199 K HA 0.269 4.589 4.320 0.000 0.000 0.199 199 K C 0.507 177.012 176.600 -0.159 0.000 1.045 199 K CA 0.512 56.678 56.287 -0.202 0.000 0.962 199 K CB 0.170 32.337 32.500 -0.556 0.000 0.759 199 K HN 0.885 nan 8.250 nan 0.000 0.469 200 G N -0.221 108.528 108.800 -0.086 0.000 2.358 200 G HA2 0.257 4.217 3.960 0.000 0.000 0.301 200 G HA3 0.257 4.217 3.960 0.000 0.000 0.301 200 G C -1.883 172.932 174.900 -0.141 0.000 1.539 200 G CA -0.955 44.094 45.100 -0.086 0.000 0.893 200 G HN -0.127 nan 8.290 nan 0.000 0.636 201 V N 1.120 120.898 119.914 -0.226 0.000 2.483 201 V HA 0.764 4.884 4.120 0.000 0.000 0.297 201 V C 0.197 176.123 176.094 -0.281 0.000 1.027 201 V CA -0.387 61.665 62.300 -0.413 0.000 0.855 201 V CB 1.528 32.956 31.823 -0.658 0.000 0.995 201 V HN 1.352 nan 8.190 nan 0.000 0.424 202 S N 3.837 119.363 115.700 -0.289 0.000 2.503 202 S HA 0.837 5.307 4.470 0.000 0.000 0.301 202 S C -0.898 173.594 174.600 -0.179 0.000 1.087 202 S CA -0.785 57.310 58.200 -0.174 0.000 1.042 202 S CB 2.007 65.144 63.200 -0.105 0.000 1.043 202 S HN 0.390 nan 8.310 nan 0.000 0.489 203 V N 3.321 123.170 119.914 -0.109 0.000 2.378 203 V HA 0.703 4.823 4.120 0.000 0.000 0.288 203 V C 1.243 177.318 176.094 -0.031 0.000 1.016 203 V CA 0.574 62.829 62.300 -0.075 0.000 0.840 203 V CB 0.315 32.103 31.823 -0.059 0.000 0.994 203 V HN 1.496 nan 8.190 nan 0.000 0.431 204 G N 5.316 114.111 108.800 -0.009 0.000 2.629 204 G HA2 -0.294 3.666 3.960 0.000 0.000 0.313 204 G HA3 -0.294 3.666 3.960 0.000 0.000 0.313 204 G C 0.555 175.451 174.900 -0.006 0.000 1.217 204 G CA 0.490 45.594 45.100 0.006 0.000 0.994 204 G HN 1.109 nan 8.290 nan 0.000 0.549 205 S N 0.993 116.691 115.700 -0.003 0.000 2.328 205 S HA 0.602 5.072 4.470 0.000 0.000 0.204 205 S C -0.167 174.428 174.600 -0.008 0.000 1.475 205 S CA 0.991 59.188 58.200 -0.006 0.000 1.148 205 S CB -0.551 62.648 63.200 -0.002 0.000 1.077 205 S HN 2.182 nan 8.310 nan 0.000 0.479 206 S N 1.406 117.097 115.700 -0.015 0.000 2.198 206 S HA 0.004 4.474 4.470 0.000 0.000 0.274 206 S C -0.482 174.104 174.600 -0.023 0.000 0.714 206 S CA -0.798 57.394 58.200 -0.014 0.000 0.863 206 S CB -0.759 62.437 63.200 -0.008 0.000 1.258 206 S HN 0.283 nan 8.310 nan 0.000 0.412 207 T N 4.042 118.581 114.554 -0.024 0.000 4.647 207 T HA 0.173 4.523 4.350 0.000 0.000 0.224 207 T C 1.219 175.906 174.700 -0.022 0.000 0.928 207 T CA 0.016 62.096 62.100 -0.034 0.000 0.969 207 T CB -1.128 67.725 68.868 -0.024 0.000 1.425 207 T HN 0.753 nan 8.240 nan 0.000 1.045 208 L N -0.338 120.875 121.223 -0.017 0.000 2.660 208 L HA 0.499 4.839 4.340 0.000 0.000 0.238 208 L C 0.030 176.911 176.870 0.019 0.000 1.161 208 L CA 0.433 55.273 54.840 0.001 0.000 0.937 208 L CB -0.836 41.224 42.059 0.003 0.000 1.122 208 L HN 0.262 nan 8.230 nan 0.000 0.435 209 L N -1.435 119.796 121.223 0.012 0.000 2.393 209 L HA 0.367 4.707 4.340 0.000 0.000 0.260 209 L C 0.479 177.379 176.870 0.050 0.000 1.002 209 L CA -1.112 53.767 54.840 0.066 0.000 0.818 209 L CB 1.993 44.115 42.059 0.105 0.000 1.369 209 L HN 0.059 nan 8.230 nan 0.000 0.412 210 c N 1.665 120.347 118.600 0.138 0.000 4.165 210 c HA -0.157 4.413 4.570 0.000 0.000 0.299 210 c C 0.697 174.807 174.090 0.034 0.000 1.445 210 c CA -0.087 56.310 56.329 0.113 0.000 2.029 210 c CB -2.324 40.205 42.510 0.032 0.000 1.288 210 c HN 0.848 nan 8.230 nan 0.000 0.752 211 E N 1.078 121.298 120.200 0.033 0.000 2.383 211 E HA 0.441 4.791 4.350 0.000 0.000 0.264 211 E C 0.868 177.475 176.600 0.012 0.000 1.050 211 E CA 0.587 56.992 56.400 0.009 0.000 0.896 211 E CB 0.191 29.898 29.700 0.012 0.000 0.982 211 E HN 0.473 nan 8.360 nan 0.000 0.424 212 D N 0.153 120.550 120.400 -0.005 0.000 3.028 212 D HA -0.147 4.493 4.640 0.000 0.000 0.207 212 D C 0.478 176.777 176.300 -0.001 0.000 1.100 212 D CA 1.696 55.694 54.000 -0.003 0.000 0.995 212 D CB -1.588 39.218 40.800 0.009 0.000 1.108 212 D HN 0.923 nan 8.370 nan 0.000 0.421 213 G N -0.869 107.927 108.800 -0.006 0.000 2.730 213 G HA2 0.220 4.180 3.960 0.000 0.000 0.686 213 G HA3 0.220 4.180 3.960 0.000 0.000 0.686 213 G C 0.209 175.135 174.900 0.044 0.000 1.343 213 G CA -0.026 45.074 45.100 -0.001 0.000 0.826 213 G HN 1.452 nan 8.290 nan 0.000 0.582 214 c N -1.093 117.541 118.600 0.056 0.000 3.253 214 c HA 0.825 5.395 4.570 0.000 0.000 0.362 214 c C -0.730 173.429 174.090 0.115 0.000 1.487 214 c CA -1.198 55.205 56.329 0.124 0.000 1.179 214 c CB 0.623 43.279 42.510 0.244 0.000 1.660 214 c HN 1.406 nan 8.230 nan 0.000 0.438 215 L N 1.614 122.942 121.223 0.175 0.000 2.331 215 L HA 0.819 5.159 4.340 0.000 0.000 0.275 215 L C 0.440 177.424 176.870 0.190 0.000 1.022 215 L CA -0.260 54.666 54.840 0.143 0.000 0.812 215 L CB 1.380 43.511 42.059 0.119 0.000 1.257 215 L HN 1.160 nan 8.230 nan 0.000 0.435 216 A N 2.940 125.830 122.820 0.116 0.000 2.375 216 A HA 0.577 4.897 4.320 0.000 0.000 0.291 216 A C -1.174 176.463 177.584 0.088 0.000 1.160 216 A CA -0.433 51.661 52.037 0.094 0.000 0.747 216 A CB 0.952 19.936 19.000 -0.028 0.000 1.170 216 A HN 0.625 nan 8.150 nan 0.000 0.458 217 L N 4.695 125.986 121.223 0.113 0.000 2.260 217 L HA 0.410 4.750 4.340 0.000 0.000 0.289 217 L C -0.705 176.231 176.870 0.110 0.000 1.057 217 L CA -0.155 54.766 54.840 0.134 0.000 0.811 217 L CB 1.104 43.245 42.059 0.137 0.000 1.184 217 L HN 0.433 nan 8.230 nan 0.000 0.429 218 V N 5.258 125.270 119.914 0.164 0.000 2.352 218 V HA 0.119 4.239 4.120 0.000 0.000 0.253 218 V C 0.027 176.216 176.094 0.158 0.000 1.083 218 V CA -0.328 62.062 62.300 0.151 0.000 0.993 218 V CB 0.658 32.605 31.823 0.205 0.000 1.111 218 V HN 0.615 nan 8.190 nan 0.000 0.490 219 D N 3.628 124.067 120.400 0.066 0.000 2.472 219 D HA 0.193 4.833 4.640 0.000 0.000 0.234 219 D C 1.450 177.712 176.300 -0.064 0.000 1.088 219 D CA -0.117 53.890 54.000 0.012 0.000 0.882 219 D CB 1.761 42.597 40.800 0.059 0.000 1.037 219 D HN 0.608 nan 8.370 nan 0.000 0.520 220 T N -0.256 114.149 114.554 -0.249 0.000 2.962 220 T HA -0.036 4.314 4.350 0.000 0.000 0.270 220 T C 1.723 176.406 174.700 -0.029 0.000 1.088 220 T CA 0.800 62.697 62.100 -0.337 0.000 1.127 220 T CB 0.036 68.241 68.868 -1.105 0.000 0.883 220 T HN 0.298 nan 8.240 nan 0.000 0.493 221 G N 0.734 109.510 108.800 -0.039 0.000 2.880 221 G HA2 0.485 4.445 3.960 0.000 0.000 0.209 221 G HA3 0.485 4.445 3.960 0.000 0.000 0.209 221 G C 0.520 175.419 174.900 -0.001 0.000 1.157 221 G CA 0.048 45.143 45.100 -0.009 0.000 0.779 221 G HN 0.828 nan 8.290 nan 0.000 0.539 222 A N 0.255 123.086 122.820 0.019 0.000 2.301 222 A HA 0.620 4.940 4.320 0.000 0.000 0.298 222 A C 1.395 178.948 177.584 -0.052 0.000 1.185 222 A CA -0.045 51.995 52.037 0.004 0.000 0.830 222 A CB 0.967 19.997 19.000 0.050 0.000 1.112 222 A HN 0.102 nan 8.150 nan 0.000 0.508 223 S N 0.941 116.503 115.700 -0.230 0.000 2.383 223 S HA 0.018 4.488 4.470 0.000 0.000 0.227 223 S C 0.161 174.461 174.600 -0.500 0.000 1.026 223 S CA 1.309 59.219 58.200 -0.484 0.000 0.981 223 S CB -0.343 62.242 63.200 -1.024 0.000 0.818 223 S HN 0.727 nan 8.310 nan 0.000 0.472 224 Y N -0.559 119.781 120.300 0.066 0.000 2.686 224 Y HA 0.591 5.141 4.550 0.000 0.000 0.330 224 Y C 0.049 176.024 175.900 0.124 0.000 1.082 224 Y CA -1.405 56.759 58.100 0.106 0.000 1.158 224 Y CB 0.663 39.140 38.460 0.027 0.000 1.333 224 Y HN -0.113 nan 8.280 nan 0.000 0.519 225 I N 2.004 122.793 120.570 0.365 0.000 2.342 225 I HA 0.292 4.462 4.170 0.000 0.000 0.291 225 I C -0.345 175.966 176.117 0.324 0.000 1.010 225 I CA -0.108 61.353 61.300 0.267 0.000 1.308 225 I CB 0.886 39.035 38.000 0.248 0.000 1.400 225 I HN 0.668 nan 8.210 nan 0.000 0.488 226 S N 4.480 120.349 115.700 0.281 0.000 2.599 226 S HA 0.925 5.395 4.470 0.000 0.000 0.294 226 S C -0.450 174.193 174.600 0.072 0.000 1.094 226 S CA -0.701 57.621 58.200 0.203 0.000 0.931 226 S CB 2.323 65.621 63.200 0.163 0.000 1.093 226 S HN 0.754 nan 8.310 nan 0.000 0.488 227 G N 0.511 109.144 108.800 -0.278 0.000 2.733 227 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 227 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 227 G C -0.366 174.199 174.900 -0.558 0.000 1.373 227 G CA -0.451 44.057 45.100 -0.987 0.000 0.895 227 G HN 1.318 nan 8.290 nan 0.000 0.479 228 S N -0.873 114.476 115.700 -0.586 0.000 2.589 228 S HA 0.188 4.658 4.470 0.000 0.000 0.265 228 S C 1.486 175.961 174.600 -0.208 0.000 1.342 228 S CA 0.786 58.817 58.200 -0.281 0.000 1.005 228 S CB 0.919 63.989 63.200 -0.217 0.000 0.909 228 S HN 0.538 nan 8.310 nan 0.000 0.555 229 T N 2.264 116.759 114.554 -0.097 0.000 2.699 229 T HA -0.120 4.230 4.350 0.000 0.000 0.268 229 T C 2.077 176.748 174.700 -0.050 0.000 1.036 229 T CA 2.050 64.125 62.100 -0.042 0.000 1.147 229 T CB -0.718 68.146 68.868 -0.007 0.000 0.862 229 T HN 0.684 nan 8.240 nan 0.000 0.446 230 S N 1.197 116.860 115.700 -0.061 0.000 2.368 230 S HA -0.070 4.400 4.470 0.000 0.000 0.224 230 S C 2.522 177.088 174.600 -0.056 0.000 1.029 230 S CA 1.086 59.261 58.200 -0.041 0.000 0.988 230 S CB -0.325 62.858 63.200 -0.028 0.000 0.838 230 S HN 0.453 nan 8.310 nan 0.000 0.462 231 S N 1.653 117.283 115.700 -0.117 0.000 2.355 231 S HA 0.004 4.474 4.470 0.000 0.000 0.222 231 S C 1.783 176.315 174.600 -0.114 0.000 1.031 231 S CA 0.867 59.002 58.200 -0.109 0.000 0.993 231 S CB -0.328 62.690 63.200 -0.303 0.000 0.859 231 S HN 0.321 nan 8.310 nan 0.000 0.453 232 I N 2.128 122.576 120.570 -0.204 0.000 2.315 232 I HA -0.078 4.092 4.170 0.000 0.000 0.248 232 I C 2.386 178.386 176.117 -0.195 0.000 1.117 232 I CA 1.054 62.234 61.300 -0.201 0.000 1.404 232 I CB -1.433 36.448 38.000 -0.199 0.000 1.071 232 I HN 0.289 nan 8.210 nan 0.000 0.419 233 E N 1.169 121.317 120.200 -0.086 0.000 2.058 233 E HA -0.224 4.126 4.350 0.000 0.000 0.194 233 E C 2.155 178.731 176.600 -0.041 0.000 0.997 233 E CA 1.160 57.545 56.400 -0.025 0.000 0.801 233 E CB -0.186 29.528 29.700 0.023 0.000 0.746 233 E HN 0.511 nan 8.360 nan 0.000 0.450 234 K N 0.743 121.127 120.400 -0.027 0.000 2.002 234 K HA -0.104 4.216 4.320 0.000 0.000 0.209 234 K C 2.430 179.016 176.600 -0.022 0.000 1.048 234 K CA 0.793 57.075 56.287 -0.009 0.000 0.930 234 K CB -0.373 32.136 32.500 0.015 0.000 0.714 234 K HN 0.070 nan 8.250 nan 0.000 0.438 235 L N 0.829 122.036 121.223 -0.027 0.000 2.042 235 L HA -0.239 4.101 4.340 0.000 0.000 0.210 235 L C 2.332 179.147 176.870 -0.093 0.000 1.076 235 L CA 1.281 56.099 54.840 -0.037 0.000 0.749 235 L CB -0.100 41.963 42.059 0.007 0.000 0.893 235 L HN 0.242 nan 8.230 nan 0.000 0.432 236 M N -0.508 118.984 119.600 -0.181 0.000 2.132 236 M HA -0.212 4.268 4.480 0.000 0.000 0.263 236 M C 2.157 178.423 176.300 -0.056 0.000 1.065 236 M CA 1.841 57.017 55.300 -0.207 0.000 1.122 236 M CB -1.206 31.080 32.600 -0.523 0.000 1.365 236 M HN 0.418 nan 8.290 nan 0.000 0.411 237 E N 0.609 120.793 120.200 -0.027 0.000 2.085 237 E HA -0.185 4.165 4.350 0.000 0.000 0.194 237 E C 1.890 178.497 176.600 0.012 0.000 0.994 237 E CA 1.650 58.057 56.400 0.012 0.000 0.801 237 E CB -0.018 29.691 29.700 0.014 0.000 0.743 237 E HN 0.415 nan 8.360 nan 0.000 0.453 238 A N 0.793 123.613 122.820 -0.000 0.000 2.019 238 A HA -0.075 4.245 4.320 0.000 0.000 0.219 238 A C 2.128 179.724 177.584 0.020 0.000 1.164 238 A CA 0.966 53.007 52.037 0.007 0.000 0.644 238 A CB -0.365 18.634 19.000 -0.002 0.000 0.805 238 A HN 0.365 nan 8.150 nan 0.000 0.449 239 L N -1.805 119.430 121.223 0.020 0.000 2.446 239 L HA 0.181 4.521 4.340 0.000 0.000 0.219 239 L C 1.690 178.599 176.870 0.064 0.000 1.116 239 L CA 0.594 55.466 54.840 0.053 0.000 0.844 239 L CB -0.183 41.911 42.059 0.059 0.000 0.970 239 L HN 0.570 nan 8.230 nan 0.000 0.457 240 G N 0.567 109.398 108.800 0.052 0.000 2.136 240 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 240 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 240 G C 0.292 175.238 174.900 0.076 0.000 0.989 240 G CA 0.109 45.244 45.100 0.058 0.000 0.682 240 G HN 0.480 nan 8.290 nan 0.000 0.522 241 A N -0.281 122.595 122.820 0.093 0.000 2.316 241 A HA 0.725 5.045 4.320 0.000 0.000 0.284 241 A C 0.480 178.174 177.584 0.185 0.000 1.115 241 A CA 0.371 52.493 52.037 0.142 0.000 0.812 241 A CB 0.741 19.840 19.000 0.165 0.000 1.064 241 A HN 0.701 nan 8.150 nan 0.000 0.489 242 K N 1.645 122.134 120.400 0.148 0.000 2.130 242 K HA 0.354 4.674 4.320 0.000 0.000 0.268 242 K C -0.257 176.343 176.600 0.001 0.000 0.983 242 K CA -0.526 55.809 56.287 0.081 0.000 0.893 242 K CB 0.846 33.357 32.500 0.019 0.000 1.066 242 K HN 0.681 nan 8.250 nan 0.000 0.450 243 K N 3.321 123.627 120.400 -0.155 0.000 2.143 243 K HA 0.249 4.569 4.320 0.000 0.000 0.272 243 K C -0.593 175.767 176.600 -0.400 0.000 1.001 243 K CA -0.403 55.522 56.287 -0.604 0.000 0.915 243 K CB 0.911 33.047 32.500 -0.607 0.000 1.047 243 K HN 0.612 nan 8.250 nan 0.000 0.458 244 R N 2.480 122.702 120.500 -0.463 0.000 3.018 244 R HA 0.299 4.639 4.340 0.000 0.000 0.243 244 R C 1.098 177.181 176.300 -0.361 0.000 1.315 244 R CA -0.882 55.031 56.100 -0.313 0.000 1.039 244 R CB 0.225 30.389 30.300 -0.227 0.000 1.315 244 R HN 0.503 nan 8.270 nan 0.000 0.492 245 L N 0.150 121.135 121.223 -0.396 0.000 1.989 245 L HA -0.111 4.229 4.340 0.000 0.000 0.211 245 L C 0.943 177.432 176.870 -0.635 0.000 1.071 245 L CA 1.946 56.413 54.840 -0.620 0.000 0.749 245 L CB 0.028 41.512 42.059 -0.959 0.000 0.890 245 L HN 0.545 nan 8.230 nan 0.000 0.431 246 F N -1.273 118.619 119.950 -0.097 0.000 2.682 246 F HA 0.143 4.670 4.527 0.000 0.000 0.308 246 F C 0.342 176.070 175.800 -0.119 0.000 1.093 246 F CA -0.803 57.166 58.000 -0.050 0.000 1.244 246 F CB 0.399 39.404 39.000 0.008 0.000 1.052 246 F HN 0.223 nan 8.300 nan 0.000 0.573 247 D N -2.117 118.198 120.400 -0.142 0.000 2.946 247 D HA 0.209 4.849 4.640 0.000 0.000 0.337 247 D C -1.581 174.483 176.300 -0.394 0.000 1.332 247 D CA -0.748 53.034 54.000 -0.363 0.000 0.935 247 D CB 0.911 41.519 40.800 -0.320 0.000 1.440 247 D HN -0.149 nan 8.370 nan 0.000 0.540 248 Y N -0.751 119.391 120.300 -0.262 0.000 2.409 248 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 248 Y C 0.147 176.006 175.900 -0.068 0.000 0.973 248 Y CA -0.758 57.265 58.100 -0.128 0.000 1.064 248 Y CB 2.312 40.713 38.460 -0.098 0.000 1.207 248 Y HN 0.485 nan 8.280 nan 0.000 0.452 249 V N 0.614 120.587 119.914 0.098 0.000 3.126 249 V HA 0.918 5.038 4.120 0.000 0.000 0.314 249 V C -1.250 174.905 176.094 0.102 0.000 1.138 249 V CA -1.007 61.341 62.300 0.080 0.000 1.034 249 V CB 1.808 33.647 31.823 0.026 0.000 1.075 249 V HN 0.511 nan 8.190 nan 0.000 0.442 250 V N 0.402 120.368 119.914 0.088 0.000 3.087 250 V HA 0.479 4.599 4.120 0.000 0.000 0.306 250 V C -0.409 175.721 176.094 0.059 0.000 1.187 250 V CA -0.957 61.393 62.300 0.083 0.000 0.999 250 V CB 2.550 34.435 31.823 0.103 0.000 1.049 250 V HN 1.016 nan 8.190 nan 0.000 0.431 251 K N 2.352 122.782 120.400 0.052 0.000 2.416 251 K HA 0.131 4.452 4.320 0.000 0.000 0.283 251 K C 1.014 177.641 176.600 0.045 0.000 1.037 251 K CA -0.138 56.174 56.287 0.042 0.000 0.995 251 K CB 0.426 32.950 32.500 0.040 0.000 0.938 251 K HN 0.813 nan 8.250 nan 0.000 0.475 252 c N 2.502 121.122 118.600 0.033 0.000 2.385 252 c HA -0.205 4.365 4.570 0.000 0.000 0.275 252 c C 2.343 176.471 174.090 0.063 0.000 1.207 252 c CA 1.360 57.701 56.329 0.020 0.000 1.760 252 c CB -1.134 41.363 42.510 -0.021 0.000 2.051 252 c HN 0.981 nan 8.230 nan 0.000 0.467 253 N N 2.134 120.888 118.700 0.089 0.000 2.417 253 N HA -0.216 4.524 4.740 0.000 0.000 0.187 253 N C 1.057 176.631 175.510 0.106 0.000 1.027 253 N CA 1.929 55.056 53.050 0.127 0.000 0.891 253 N CB -0.737 37.805 38.487 0.091 0.000 0.956 253 N HN 0.837 nan 8.380 nan 0.000 0.442 254 E N -1.082 119.166 120.200 0.080 0.000 2.501 254 E HA 0.235 4.585 4.350 0.000 0.000 0.201 254 E C 1.708 178.345 176.600 0.063 0.000 1.016 254 E CA 0.073 56.514 56.400 0.068 0.000 0.920 254 E CB 0.027 29.762 29.700 0.058 0.000 1.023 254 E HN 0.298 nan 8.360 nan 0.000 0.474 255 G N 2.943 111.781 108.800 0.062 0.000 2.433 255 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 255 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 255 G C -0.582 174.321 174.900 0.006 0.000 1.186 255 G CA 0.586 45.701 45.100 0.026 0.000 0.779 255 G HN 0.247 nan 8.290 nan 0.000 0.543 256 P HA -0.039 nan 4.420 nan 0.000 0.225 256 P C 2.002 179.312 177.300 0.017 0.000 1.148 256 P CA 1.861 64.983 63.100 0.037 0.000 0.779 256 P CB -0.112 31.642 31.700 0.089 0.000 0.780 257 T N -4.215 110.357 114.554 0.030 0.000 3.081 257 T HA 0.094 4.444 4.350 0.000 0.000 0.255 257 T C 0.751 175.476 174.700 0.041 0.000 1.113 257 T CA -0.024 62.095 62.100 0.032 0.000 1.082 257 T CB -0.840 68.050 68.868 0.037 0.000 0.939 257 T HN -0.072 nan 8.240 nan 0.000 0.506 258 L N 3.381 124.631 121.223 0.045 0.000 2.525 258 L HA 0.262 4.602 4.340 0.000 0.000 0.278 258 L C -1.636 175.304 176.870 0.117 0.000 1.218 258 L CA -1.716 53.184 54.840 0.100 0.000 0.878 258 L CB -0.140 42.003 42.059 0.140 0.000 1.127 258 L HN 0.170 nan 8.230 nan 0.000 0.492 259 P HA 0.072 nan 4.420 nan 0.000 0.273 259 P C -0.992 176.424 177.300 0.194 0.000 1.250 259 P CA -0.535 62.640 63.100 0.124 0.000 0.793 259 P CB 0.654 32.405 31.700 0.084 0.000 1.011 260 D N 0.252 120.732 120.400 0.134 0.000 2.362 260 D HA 0.251 4.891 4.640 0.000 0.000 0.242 260 D C 0.128 176.493 176.300 0.108 0.000 1.132 260 D CA 0.401 54.495 54.000 0.156 0.000 0.907 260 D CB 0.279 41.132 40.800 0.088 0.000 1.195 260 D HN 0.147 nan 8.370 nan 0.000 0.429 261 I N 1.066 121.706 120.570 0.115 0.000 2.436 261 I HA 0.233 4.403 4.170 0.000 0.000 0.289 261 I C -0.026 176.045 176.117 -0.076 0.000 1.010 261 I CA -0.532 60.726 61.300 -0.070 0.000 1.098 261 I CB 1.224 39.147 38.000 -0.128 0.000 1.266 261 I HN 0.081 nan 8.210 nan 0.000 0.434 262 S N 5.766 121.306 115.700 -0.267 0.000 2.532 262 S HA 0.748 5.218 4.470 0.000 0.000 0.301 262 S C -0.884 173.447 174.600 -0.448 0.000 1.083 262 S CA -0.433 57.673 58.200 -0.157 0.000 1.025 262 S CB 1.732 64.886 63.200 -0.078 0.000 1.056 262 S HN 0.288 nan 8.310 nan 0.000 0.494 263 F N 1.900 121.882 119.950 0.053 0.000 2.496 263 F HA 0.270 4.797 4.527 -0.000 0.000 0.341 263 F C 0.272 176.125 175.800 0.089 0.000 1.134 263 F CA -0.732 57.268 58.000 -0.001 0.000 0.968 263 F CB 0.921 39.904 39.000 -0.028 0.000 1.205 263 F HN 0.575 nan 8.300 nan 0.000 0.436 264 H N 5.559 124.671 119.070 0.071 0.000 3.015 264 H HA 0.439 4.995 4.556 0.000 0.000 0.268 264 H C -1.084 174.308 175.328 0.105 0.000 1.113 264 H CA 0.031 56.122 56.048 0.073 0.000 1.479 264 H CB 0.237 29.997 29.762 -0.004 0.000 1.493 264 H HN 0.599 nan 8.280 nan 0.000 0.486 265 L N 3.520 125.014 121.223 0.452 0.000 2.376 265 L HA 0.279 4.619 4.340 0.000 0.000 0.275 265 L C 1.042 178.136 176.870 0.373 0.000 0.987 265 L CA -0.759 54.287 54.840 0.343 0.000 0.828 265 L CB 2.006 44.173 42.059 0.181 0.000 1.249 265 L HN 0.833 nan 8.230 nan 0.000 0.409 266 G N 1.982 110.944 108.800 0.270 0.000 2.395 266 G HA2 -0.095 3.865 3.960 0.000 0.000 0.300 266 G HA3 -0.095 3.865 3.960 0.000 0.000 0.300 266 G C 0.934 175.973 174.900 0.232 0.000 0.998 266 G CA 0.796 46.029 45.100 0.221 0.000 1.046 266 G HN 1.454 nan 8.290 nan 0.000 0.513 267 G N -1.802 107.199 108.800 0.335 0.000 2.160 267 G HA2 -0.120 3.840 3.960 0.000 0.000 0.251 267 G HA3 -0.120 3.840 3.960 0.000 0.000 0.251 267 G C 0.145 175.048 174.900 0.004 0.000 1.008 267 G CA 1.232 46.498 45.100 0.277 0.000 0.724 267 G HN 1.281 nan 8.290 nan 0.000 0.514 268 K N 0.012 120.352 120.400 -0.100 0.000 2.464 268 K HA 0.573 4.893 4.320 0.000 0.000 0.253 268 K C -0.752 175.559 176.600 -0.481 0.000 0.933 268 K CA -0.734 55.342 56.287 -0.352 0.000 0.801 268 K CB 1.293 33.560 32.500 -0.388 0.000 1.271 268 K HN 0.035 nan 8.250 nan 0.000 0.430 269 E N 2.676 122.538 120.200 -0.562 0.000 2.115 269 E HA 0.166 4.516 4.350 0.000 0.000 0.282 269 E C -0.861 175.463 176.600 -0.460 0.000 0.987 269 E CA -0.333 55.825 56.400 -0.403 0.000 0.797 269 E CB 0.716 30.237 29.700 -0.298 0.000 1.086 269 E HN 0.411 nan 8.360 nan 0.000 0.397 270 Y N 1.250 121.496 120.300 -0.090 0.000 2.434 270 Y HA 0.196 4.746 4.550 -0.000 0.000 0.341 270 Y C 0.539 176.580 175.900 0.235 0.000 0.965 270 Y CA -0.394 57.643 58.100 -0.105 0.000 1.205 270 Y CB 1.221 39.471 38.460 -0.352 0.000 1.121 270 Y HN 0.095 nan 8.280 nan 0.000 0.507 271 T N 5.346 120.104 114.554 0.341 0.000 2.794 271 T HA 0.560 4.910 4.350 0.000 0.000 0.280 271 T C -0.269 174.608 174.700 0.295 0.000 0.987 271 T CA -0.674 61.597 62.100 0.285 0.000 0.993 271 T CB 0.649 69.595 68.868 0.130 0.000 0.939 271 T HN 0.363 nan 8.240 nan 0.000 0.449 272 L N 2.474 123.885 121.223 0.313 0.000 2.334 272 L HA 0.517 4.857 4.340 0.000 0.000 0.276 272 L C 0.647 177.676 176.870 0.264 0.000 1.014 272 L CA -0.810 54.198 54.840 0.280 0.000 0.815 272 L CB 1.930 44.237 42.059 0.414 0.000 1.268 272 L HN 0.589 nan 8.230 nan 0.000 0.428 273 T N -0.366 114.283 114.554 0.158 0.000 2.912 273 T HA 0.090 4.440 4.350 0.000 0.000 0.280 273 T C 1.212 175.886 174.700 -0.042 0.000 0.989 273 T CA -0.141 62.009 62.100 0.084 0.000 0.995 273 T CB 1.687 70.559 68.868 0.007 0.000 1.077 273 T HN 0.827 nan 8.240 nan 0.000 0.531 274 S N 0.826 116.396 115.700 -0.218 0.000 2.399 274 S HA -0.118 4.352 4.470 0.000 0.000 0.231 274 S C 2.289 176.568 174.600 -0.536 0.000 1.022 274 S CA 0.965 58.732 58.200 -0.722 0.000 0.983 274 S CB -0.706 62.260 63.200 -0.389 0.000 0.803 274 S HN 0.740 nan 8.310 nan 0.000 0.480 275 A N 2.100 124.774 122.820 -0.244 0.000 2.019 275 A HA -0.101 4.219 4.320 0.000 0.000 0.219 275 A C 1.892 179.378 177.584 -0.163 0.000 1.164 275 A CA 1.591 53.530 52.037 -0.163 0.000 0.644 275 A CB -0.645 18.304 19.000 -0.085 0.000 0.805 275 A HN 0.563 nan 8.150 nan 0.000 0.449 276 D N -1.608 118.714 120.400 -0.130 0.000 2.234 276 D HA -0.058 4.582 4.640 0.000 0.000 0.205 276 D C 1.285 177.606 176.300 0.034 0.000 0.962 276 D CA 1.575 55.549 54.000 -0.044 0.000 0.855 276 D CB -0.134 40.683 40.800 0.029 0.000 0.951 276 D HN 0.851 nan 8.370 nan 0.000 0.500 277 Y N -0.740 119.566 120.300 0.011 0.000 2.500 277 Y HA 0.317 4.867 4.550 0.000 0.000 0.246 277 Y C 0.274 176.198 175.900 0.040 0.000 1.146 277 Y CA -0.782 57.349 58.100 0.052 0.000 1.230 277 Y CB -0.061 38.485 38.460 0.143 0.000 1.214 277 Y HN -0.210 nan 8.280 nan 0.000 0.526 278 V N -0.584 119.239 119.914 -0.152 0.000 2.483 278 V HA 0.504 4.624 4.120 0.000 0.000 0.295 278 V C -0.983 175.070 176.094 -0.069 0.000 1.035 278 V CA -1.074 61.218 62.300 -0.014 0.000 0.896 278 V CB 0.981 32.752 31.823 -0.086 0.000 0.986 278 V HN 0.105 nan 8.190 nan 0.000 0.447 279 F N 3.799 123.776 119.950 0.045 0.000 2.566 279 F HA 0.393 4.920 4.527 0.000 0.000 0.349 279 F C 0.954 176.730 175.800 -0.041 0.000 1.245 279 F CA 0.058 58.070 58.000 0.020 0.000 1.169 279 F CB 0.573 39.602 39.000 0.048 0.000 1.470 279 F HN 0.632 nan 8.300 nan 0.000 0.634 280 Q N 2.103 121.902 119.800 -0.001 0.000 2.613 280 Q HA -0.011 4.329 4.340 0.000 0.000 0.228 280 Q C 1.282 177.193 176.000 -0.148 0.000 1.318 280 Q CA 0.305 56.037 55.803 -0.118 0.000 0.907 280 Q CB 0.078 28.716 28.738 -0.167 0.000 1.593 280 Q HN 0.534 nan 8.270 nan 0.000 0.559 281 E N 0.439 120.583 120.200 -0.093 0.000 2.158 281 E HA 0.008 4.358 4.350 0.000 0.000 0.191 281 E C -0.021 176.482 176.600 -0.162 0.000 0.982 281 E CA 0.784 57.137 56.400 -0.077 0.000 0.823 281 E CB 0.426 30.114 29.700 -0.021 0.000 0.766 281 E HN 0.622 nan 8.360 nan 0.000 0.468 282 S N -2.626 112.912 115.700 -0.271 0.000 2.757 282 S HA 0.282 4.752 4.470 0.000 0.000 0.285 282 S C -0.721 173.579 174.600 -0.499 0.000 1.196 282 S CA -0.760 57.260 58.200 -0.300 0.000 0.856 282 S CB -0.032 63.116 63.200 -0.087 0.000 1.212 282 S HN 0.048 nan 8.310 nan 0.000 0.516 283 Y N 0.535 120.845 120.300 0.017 0.000 2.563 283 Y HA 0.505 5.055 4.550 0.000 0.000 0.250 283 Y C 1.312 177.221 175.900 0.014 0.000 1.126 283 Y CA -0.069 58.039 58.100 0.014 0.000 1.231 283 Y CB 0.571 39.037 38.460 0.009 0.000 1.288 283 Y HN 0.694 nan 8.280 nan 0.000 0.537 284 S N 0.669 116.436 115.700 0.113 0.000 2.572 284 S HA 0.038 4.508 4.470 0.000 0.000 0.279 284 S C 1.429 176.064 174.600 0.059 0.000 1.341 284 S CA 0.350 58.597 58.200 0.077 0.000 1.043 284 S CB 0.676 63.906 63.200 0.049 0.000 0.887 284 S HN 0.418 nan 8.310 nan 0.000 0.516 285 S N 3.134 118.865 115.700 0.052 0.000 2.593 285 S HA 0.195 4.665 4.470 0.000 0.000 0.217 285 S C 0.867 175.486 174.600 0.030 0.000 0.966 285 S CA -0.094 58.131 58.200 0.042 0.000 0.914 285 S CB -0.177 63.046 63.200 0.038 0.000 0.776 285 S HN 0.778 nan 8.310 nan 0.000 0.523 286 K N 0.621 121.038 120.400 0.028 0.000 2.387 286 K HA 0.290 4.610 4.320 0.000 0.000 0.198 286 K C 0.029 176.639 176.600 0.016 0.000 1.022 286 K CA 0.130 56.429 56.287 0.020 0.000 1.128 286 K CB 0.361 32.872 32.500 0.018 0.000 0.853 286 K HN 0.288 nan 8.250 nan 0.000 0.523 287 K N 1.003 121.414 120.400 0.017 0.000 2.340 287 K HA 0.469 4.789 4.320 0.000 0.000 0.244 287 K C -0.812 175.795 176.600 0.012 0.000 0.973 287 K CA -0.725 55.568 56.287 0.011 0.000 0.828 287 K CB 2.056 34.559 32.500 0.005 0.000 1.226 287 K HN -0.114 nan 8.250 nan 0.000 0.437 288 L N 1.137 122.365 121.223 0.008 0.000 2.325 288 L HA 0.496 4.836 4.340 0.000 0.000 0.278 288 L C -0.775 176.105 176.870 0.015 0.000 1.023 288 L CA -0.984 53.864 54.840 0.013 0.000 0.811 288 L CB 1.736 43.799 42.059 0.007 0.000 1.249 288 L HN 0.583 nan 8.230 nan 0.000 0.431 289 c N 1.116 119.735 118.600 0.033 0.000 2.369 289 c HA 0.479 5.049 4.570 0.000 0.000 0.322 289 c C 0.621 174.766 174.090 0.091 0.000 1.258 289 c CA -0.548 55.813 56.329 0.053 0.000 1.487 289 c CB 1.556 44.091 42.510 0.042 0.000 2.165 289 c HN 0.781 nan 8.230 nan 0.000 0.483 290 T N 4.314 118.929 114.554 0.102 0.000 2.860 290 T HA 0.440 4.790 4.350 0.000 0.000 0.299 290 T C -0.172 174.699 174.700 0.286 0.000 1.045 290 T CA -0.146 62.025 62.100 0.117 0.000 1.071 290 T CB 0.378 69.242 68.868 -0.006 0.000 0.985 290 T HN 0.425 nan 8.240 nan 0.000 0.537 291 L N 1.087 122.468 121.223 0.264 0.000 2.334 291 L HA 0.582 4.922 4.340 0.000 0.000 0.276 291 L C 0.904 178.028 176.870 0.422 0.000 1.014 291 L CA -1.255 53.808 54.840 0.372 0.000 0.815 291 L CB 1.392 43.635 42.059 0.307 0.000 1.268 291 L HN 0.760 nan 8.230 nan 0.000 0.428 292 A N 4.335 127.483 122.820 0.547 0.000 2.416 292 A HA 0.417 4.737 4.320 0.000 0.000 0.252 292 A C 0.292 178.194 177.584 0.530 0.000 1.353 292 A CA 0.252 52.675 52.037 0.645 0.000 0.996 292 A CB -0.874 18.470 19.000 0.572 0.000 0.961 292 A HN 0.560 nan 8.150 nan 0.000 0.523 293 I N 0.032 120.849 120.570 0.412 0.000 2.447 293 I HA 0.358 4.528 4.170 0.000 0.000 0.287 293 I C -0.249 176.066 176.117 0.331 0.000 1.023 293 I CA -0.411 61.096 61.300 0.345 0.000 1.083 293 I CB 1.506 39.610 38.000 0.174 0.000 1.245 293 I HN 0.327 nan 8.210 nan 0.000 0.434 294 H N 3.426 122.558 119.070 0.103 0.000 2.824 294 H HA 0.735 5.291 4.556 0.000 0.000 0.345 294 H C -0.560 174.822 175.328 0.089 0.000 1.252 294 H CA -1.237 54.871 56.048 0.101 0.000 1.246 294 H CB 2.323 32.131 29.762 0.076 0.000 1.908 294 H HN 0.606 nan 8.280 nan 0.000 0.601 295 A N 1.596 124.565 122.820 0.249 0.000 2.276 295 A HA 0.522 4.842 4.320 0.000 0.000 0.316 295 A C -0.541 177.121 177.584 0.129 0.000 1.229 295 A CA -0.418 51.694 52.037 0.124 0.000 0.851 295 A CB 0.292 19.385 19.000 0.155 0.000 1.165 295 A HN 0.631 nan 8.150 nan 0.000 0.513 296 M N 3.145 122.780 119.600 0.057 0.000 2.206 296 M HA 0.268 4.748 4.480 0.000 0.000 0.272 296 M C -1.952 174.358 176.300 0.017 0.000 1.012 296 M CA -0.400 54.942 55.300 0.070 0.000 0.986 296 M CB 1.638 34.303 32.600 0.108 0.000 1.740 296 M HN 0.589 nan 8.290 nan 0.000 0.472 297 D N 6.437 126.851 120.400 0.023 0.000 2.411 297 D HA 0.341 4.981 4.640 0.000 0.000 0.225 297 D C -0.367 175.946 176.300 0.023 0.000 1.156 297 D CA 0.215 54.218 54.000 0.005 0.000 0.874 297 D CB 0.793 41.597 40.800 0.007 0.000 1.034 297 D HN 0.593 nan 8.370 nan 0.000 0.502 298 I N 5.042 125.624 120.570 0.020 0.000 2.337 298 I HA 0.142 4.312 4.170 0.000 0.000 0.291 298 I C -1.774 174.358 176.117 0.025 0.000 1.046 298 I CA -1.747 59.574 61.300 0.035 0.000 1.324 298 I CB 1.052 39.081 38.000 0.047 0.000 1.409 298 I HN 0.001 nan 8.210 nan 0.000 0.494 299 P HA 0.209 nan 4.420 nan 0.000 0.272 299 P C -2.617 174.692 177.300 0.015 0.000 1.223 299 P CA -1.271 61.840 63.100 0.017 0.000 0.784 299 P CB -0.076 31.633 31.700 0.016 0.000 0.923 300 P HA 0.072 nan 4.420 nan 0.000 0.271 300 P C -1.269 176.034 177.300 0.004 0.000 1.233 300 P CA -0.723 62.382 63.100 0.008 0.000 0.789 300 P CB -0.681 31.023 31.700 0.005 0.000 0.951 301 P HA -0.050 nan 4.420 nan 0.000 0.231 301 P C 0.986 178.289 177.300 0.006 0.000 1.168 301 P CA 1.114 64.214 63.100 0.000 0.000 0.779 301 P CB -0.109 31.586 31.700 -0.009 0.000 0.844 302 T N -0.396 114.165 114.554 0.012 0.000 2.746 302 T HA 0.002 4.352 4.350 0.000 0.000 0.267 302 T C 1.274 175.995 174.700 0.035 0.000 1.039 302 T CA 1.615 63.730 62.100 0.025 0.000 1.142 302 T CB -0.592 68.298 68.868 0.036 0.000 0.866 302 T HN 0.261 nan 8.240 nan 0.000 0.444 303 G N 0.949 109.767 108.800 0.031 0.000 2.601 303 G HA2 0.567 4.527 3.960 0.000 0.000 0.317 303 G HA3 0.567 4.527 3.960 0.000 0.000 0.317 303 G C -2.875 172.039 174.900 0.023 0.000 1.246 303 G CA -1.569 43.550 45.100 0.033 0.000 1.012 303 G HN 0.038 nan 8.290 nan 0.000 0.494 304 P HA 0.353 nan 4.420 nan 0.000 0.270 304 P C -0.158 177.166 177.300 0.039 0.000 1.223 304 P CA 0.300 63.408 63.100 0.014 0.000 0.785 304 P CB 1.186 32.887 31.700 0.001 0.000 0.923 305 T N 0.356 114.930 114.554 0.032 0.000 2.843 305 T HA 0.342 4.692 4.350 0.000 0.000 0.337 305 T C -1.871 172.889 174.700 0.100 0.000 1.754 305 T CA -0.608 61.556 62.100 0.107 0.000 1.052 305 T CB -0.134 68.804 68.868 0.117 0.000 1.588 305 T HN 0.111 nan 8.240 nan 0.000 0.493 306 W N 1.930 123.256 121.300 0.044 0.000 2.183 306 W HA 0.708 5.368 4.660 0.000 0.000 0.348 306 W C 0.358 176.890 176.519 0.022 0.000 1.257 306 W CA -0.102 57.272 57.345 0.047 0.000 1.324 306 W CB 0.900 30.394 29.460 0.057 0.000 1.144 306 W HN 0.867 nan 8.180 nan 0.000 0.622 307 A N 2.580 125.557 122.820 0.263 0.000 2.335 307 A HA 0.701 5.021 4.320 0.000 0.000 0.304 307 A C -1.464 176.163 177.584 0.071 0.000 1.118 307 A CA -0.778 51.344 52.037 0.141 0.000 0.757 307 A CB 0.494 19.570 19.000 0.127 0.000 1.188 307 A HN 0.621 nan 8.150 nan 0.000 0.460 308 L N 3.991 125.180 121.223 -0.056 0.000 2.287 308 L HA 0.497 4.837 4.340 0.000 0.000 0.280 308 L C 1.029 177.877 176.870 -0.036 0.000 1.055 308 L CA -0.317 54.395 54.840 -0.214 0.000 0.863 308 L CB 0.856 42.523 42.059 -0.652 0.000 1.245 308 L HN 0.874 nan 8.230 nan 0.000 0.432 309 G N 0.988 109.822 108.800 0.056 0.000 2.695 309 G HA2 0.438 4.398 3.960 0.000 0.000 0.213 309 G HA3 0.438 4.398 3.960 0.000 0.000 0.213 309 G C 1.040 176.025 174.900 0.141 0.000 1.406 309 G CA 0.253 45.406 45.100 0.087 0.000 1.049 309 G HN 0.550 nan 8.290 nan 0.000 0.573 310 A N -1.040 121.872 122.820 0.154 0.000 1.917 310 A HA -0.094 4.226 4.320 0.000 0.000 0.219 310 A C 2.437 180.117 177.584 0.160 0.000 1.182 310 A CA 2.900 55.055 52.037 0.197 0.000 0.633 310 A CB -1.354 17.729 19.000 0.138 0.000 0.819 310 A HN 0.559 nan 8.150 nan 0.000 0.448 311 T N -1.177 113.485 114.554 0.181 0.000 2.699 311 T HA -0.191 4.159 4.350 0.000 0.000 0.268 311 T C 1.608 176.401 174.700 0.155 0.000 1.036 311 T CA 1.730 63.941 62.100 0.186 0.000 1.147 311 T CB -0.371 68.663 68.868 0.278 0.000 0.862 311 T HN 0.503 nan 8.240 nan 0.000 0.446 312 F N 1.054 121.006 119.950 0.003 0.000 2.179 312 F HA 0.204 4.731 4.527 0.000 0.000 0.292 312 F C 1.972 177.759 175.800 -0.021 0.000 1.089 312 F CA 0.573 58.546 58.000 -0.046 0.000 1.295 312 F CB -0.207 38.682 39.000 -0.185 0.000 1.041 312 F HN 0.023 nan 8.300 nan 0.000 0.487 313 I N 0.080 120.740 120.570 0.151 0.000 2.361 313 I HA -0.277 3.893 4.170 0.000 0.000 0.251 313 I C 2.395 178.468 176.117 -0.073 0.000 1.133 313 I CA 1.044 62.356 61.300 0.020 0.000 1.413 313 I CB -0.521 37.411 38.000 -0.113 0.000 1.073 313 I HN 0.090 nan 8.210 nan 0.000 0.424 314 R N 0.826 121.290 120.500 -0.059 0.000 2.105 314 R HA -0.221 4.119 4.340 0.000 0.000 0.239 314 R C 2.269 178.469 176.300 -0.167 0.000 1.135 314 R CA 1.452 57.496 56.100 -0.093 0.000 0.967 314 R CB -0.175 30.096 30.300 -0.050 0.000 0.861 314 R HN 0.175 nan 8.270 nan 0.000 0.442 315 K N -0.205 119.997 120.400 -0.329 0.000 2.137 315 K HA 0.017 4.337 4.320 0.000 0.000 0.202 315 K C -0.330 175.768 176.600 -0.836 0.000 1.052 315 K CA 0.910 56.799 56.287 -0.663 0.000 0.961 315 K CB 0.393 32.300 32.500 -0.988 0.000 0.741 315 K HN -0.087 nan 8.250 nan 0.000 0.452 316 F N 0.779 120.588 119.950 -0.236 0.000 2.460 316 F HA 0.249 4.776 4.527 -0.000 0.000 0.341 316 F C -0.597 175.266 175.800 0.105 0.000 1.130 316 F CA -1.487 56.454 58.000 -0.098 0.000 0.962 316 F CB 0.798 39.595 39.000 -0.339 0.000 1.171 316 F HN -0.152 nan 8.300 nan 0.000 0.436 317 Y N 2.783 123.240 120.300 0.262 0.000 2.810 317 Y HA 0.163 4.713 4.550 0.000 0.000 0.332 317 Y C 0.169 176.251 175.900 0.303 0.000 1.243 317 Y CA 0.547 58.811 58.100 0.272 0.000 1.537 317 Y CB 0.435 39.058 38.460 0.273 0.000 1.265 317 Y HN 0.570 nan 8.280 nan 0.000 0.572 318 T N 7.133 121.612 114.554 -0.126 0.000 2.824 318 T HA 0.241 4.591 4.350 0.000 0.000 0.282 318 T C -1.137 173.265 174.700 -0.498 0.000 0.993 318 T CA -0.883 61.092 62.100 -0.208 0.000 0.967 318 T CB 1.210 69.945 68.868 -0.223 0.000 0.960 318 T HN 0.642 nan 8.240 nan 0.000 0.441 319 E N 2.555 122.344 120.200 -0.686 0.000 2.176 319 E HA 0.453 4.803 4.350 0.000 0.000 0.267 319 E C -1.382 174.626 176.600 -0.988 0.000 0.893 319 E CA -0.735 55.244 56.400 -0.702 0.000 0.761 319 E CB 0.769 29.976 29.700 -0.822 0.000 1.133 319 E HN 0.430 nan 8.360 nan 0.000 0.409 320 F N 3.099 122.511 119.950 -0.897 0.000 2.361 320 F HA 0.208 4.735 4.527 -0.000 0.000 0.364 320 F C 0.271 175.621 175.800 -0.750 0.000 1.117 320 F CA -0.842 56.432 58.000 -1.209 0.000 1.071 320 F CB 1.123 38.648 39.000 -2.459 0.000 1.188 320 F HN 0.321 nan 8.300 nan 0.000 0.464 321 D N 3.604 123.930 120.400 -0.124 0.000 2.443 321 D HA 0.189 4.829 4.640 0.000 0.000 0.221 321 D C 1.173 177.632 176.300 0.264 0.000 1.097 321 D CA -0.165 53.859 54.000 0.041 0.000 0.865 321 D CB 0.712 41.502 40.800 -0.016 0.000 1.034 321 D HN 0.338 nan 8.370 nan 0.000 0.511 322 R N 2.680 123.361 120.500 0.303 0.000 2.115 322 R HA -0.029 4.311 4.340 0.000 0.000 0.226 322 R C 1.907 178.336 176.300 0.214 0.000 1.100 322 R CA 0.459 56.754 56.100 0.325 0.000 0.980 322 R CB -0.200 30.334 30.300 0.389 0.000 0.875 322 R HN 0.481 nan 8.270 nan 0.000 0.445 323 R N 0.730 121.326 120.500 0.159 0.000 2.115 323 R HA -0.052 4.288 4.340 0.000 0.000 0.230 323 R C 0.381 176.716 176.300 0.059 0.000 1.111 323 R CA 1.568 57.727 56.100 0.098 0.000 0.976 323 R CB 0.044 30.384 30.300 0.067 0.000 0.870 323 R HN 0.269 nan 8.270 nan 0.000 0.445 324 N N 0.140 118.867 118.700 0.046 0.000 2.200 324 N HA 0.099 4.839 4.740 0.000 0.000 0.224 324 N C -0.941 174.588 175.510 0.033 0.000 1.179 324 N CA -0.269 52.785 53.050 0.007 0.000 0.877 324 N CB 0.681 39.128 38.487 -0.066 0.000 1.072 324 N HN 0.089 nan 8.380 nan 0.000 0.519 325 N N 1.832 120.589 118.700 0.094 0.000 2.686 325 N HA -0.189 4.551 4.740 0.000 0.000 0.261 325 N C -0.883 174.692 175.510 0.109 0.000 1.001 325 N CA 1.112 54.227 53.050 0.108 0.000 0.764 325 N CB -0.648 37.851 38.487 0.019 0.000 0.898 325 N HN 0.567 nan 8.380 nan 0.000 0.544 326 R N -0.956 119.640 120.500 0.159 0.000 2.817 326 R HA 0.822 5.162 4.340 0.000 0.000 0.268 326 R C -0.663 175.700 176.300 0.105 0.000 1.027 326 R CA -0.836 55.333 56.100 0.115 0.000 0.928 326 R CB 1.372 31.702 30.300 0.050 0.000 1.228 326 R HN 0.053 nan 8.270 nan 0.000 0.469 327 I N 0.411 120.952 120.570 -0.047 0.000 2.533 327 I HA 0.574 4.744 4.170 0.000 0.000 0.290 327 I C -0.379 175.398 176.117 -0.567 0.000 1.056 327 I CA -0.942 60.107 61.300 -0.418 0.000 1.057 327 I CB 2.547 40.214 38.000 -0.555 0.000 1.240 327 I HN 0.891 nan 8.210 nan 0.000 0.423 328 G N 5.280 113.588 108.800 -0.820 0.000 2.452 328 G HA2 0.742 4.702 3.960 0.000 0.000 0.324 328 G HA3 0.742 4.702 3.960 0.000 0.000 0.324 328 G C -1.379 173.089 174.900 -0.721 0.000 1.214 328 G CA -0.326 44.193 45.100 -0.969 0.000 0.947 328 G HN 0.382 nan 8.290 nan 0.000 0.478 329 F N 0.578 120.506 119.950 -0.038 0.000 2.546 329 F HA 0.747 5.274 4.527 0.000 0.000 0.320 329 F C 0.448 176.372 175.800 0.206 0.000 1.076 329 F CA -0.701 57.362 58.000 0.106 0.000 0.928 329 F CB 2.905 41.831 39.000 -0.123 0.000 1.189 329 F HN 0.698 nan 8.300 nan 0.000 0.465 330 A N 2.623 125.660 122.820 0.362 0.000 2.566 330 A HA 0.502 4.822 4.320 0.000 0.000 0.297 330 A C -1.433 176.326 177.584 0.292 0.000 1.059 330 A CA -0.730 51.333 52.037 0.044 0.000 0.691 330 A CB 1.311 19.789 19.000 -0.870 0.000 1.282 330 A HN 0.798 nan 8.150 nan 0.000 0.401 331 L N 2.161 123.551 121.223 0.278 0.000 2.660 331 L HA 0.209 4.549 4.340 0.000 0.000 0.272 331 L C 1.112 178.080 176.870 0.163 0.000 1.194 331 L CA -0.012 54.967 54.840 0.232 0.000 0.945 331 L CB 0.507 42.645 42.059 0.132 0.000 1.212 331 L HN 0.953 nan 8.230 nan 0.000 0.490 332 A N 6.914 129.817 122.820 0.137 0.000 2.462 332 A HA 0.282 4.602 4.320 0.000 0.000 0.243 332 A C 0.264 177.937 177.584 0.148 0.000 1.076 332 A CA 0.013 52.187 52.037 0.229 0.000 0.773 332 A CB 0.428 19.570 19.000 0.237 0.000 1.010 332 A HN 0.886 nan 8.150 nan 0.000 0.493 333 R N 0.000 120.600 120.500 0.166 0.000 2.786 333 R HA 0.000 4.340 4.340 0.000 0.000 0.208 333 R CA 0.000 56.147 56.100 0.078 0.000 0.921 333 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535