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 2fp8_1_A DATA FIRST_RESID 32 DATA SEQUENCE KEILIEAPSY APNSFTFDST NKGFYTSVQD GRVIKYEGPN SGFVDFAYAS DATA SEQUENCE PYWNKAFcEN STDAEKRPLc GRTYDISYNL QNNQLYIVDC YYHLSVVGSE DATA SEQUENCE GGHATQLATS VDGVPFKWLY AVTVDQRTGI VYFTDVSTLY DDRGVQQIMD DATA SEQUENCE TSDKTGRLIK YDPSTKETTL LLKELHVPGG AEVSADSSFV LVAEFLSHQI DATA SEQUENCE VKYWLEGPKK GTAEVLVKIP NPGNIKRNAD GHFWVSSSEE LDGNMHGRVD DATA SEQUENCE PKGIKFDEFG NILEVIPLPP PFAGEHFEQI QEHDGLLYIG TLFHGSVGIL DATA SEQUENCE VY 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.580 176.600 -0.033 0.000 0.988 32 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 32 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 33 E N 4.465 124.643 120.200 -0.036 0.000 2.304 33 E HA 0.426 4.777 4.350 0.000 0.000 0.277 33 E C -1.435 175.137 176.600 -0.047 0.000 0.898 33 E CA -0.653 55.720 56.400 -0.045 0.000 0.764 33 E CB 1.371 31.056 29.700 -0.024 0.000 1.216 33 E HN 0.444 nan 8.360 nan 0.000 0.419 34 I N 4.523 125.050 120.570 -0.070 0.000 2.474 34 I HA 0.391 4.561 4.170 0.000 0.000 0.294 34 I C -0.669 175.419 176.117 -0.049 0.000 1.005 34 I CA -0.849 60.414 61.300 -0.060 0.000 1.113 34 I CB 1.549 39.502 38.000 -0.079 0.000 1.289 34 I HN 0.349 nan 8.210 nan 0.000 0.436 35 L N 6.851 128.064 121.223 -0.018 0.000 2.325 35 L HA 0.577 4.917 4.340 0.000 0.000 0.281 35 L C -0.706 176.184 176.870 0.033 0.000 1.004 35 L CA -0.490 54.354 54.840 0.006 0.000 0.823 35 L CB 1.806 43.861 42.059 -0.007 0.000 1.236 35 L HN 0.480 nan 8.230 nan 0.000 0.415 36 I N 2.807 123.412 120.570 0.058 0.000 2.359 36 I HA 0.193 4.363 4.170 0.000 0.000 0.284 36 I C 0.233 176.462 176.117 0.186 0.000 1.018 36 I CA -0.489 60.879 61.300 0.113 0.000 1.173 36 I CB 1.731 39.756 38.000 0.041 0.000 1.326 36 I HN 0.632 nan 8.210 nan 0.000 0.462 37 E N 5.584 125.890 120.200 0.176 0.000 2.366 37 E HA 0.406 4.756 4.350 0.000 0.000 0.266 37 E C -0.548 176.147 176.600 0.159 0.000 1.015 37 E CA -0.182 56.306 56.400 0.147 0.000 0.906 37 E CB 0.849 30.628 29.700 0.131 0.000 0.979 37 E HN 0.697 nan 8.360 nan 0.000 0.443 38 A N 5.378 128.184 122.820 -0.024 0.000 2.330 38 A HA 0.645 4.966 4.320 0.000 0.000 0.329 38 A C -2.399 175.047 177.584 -0.231 0.000 1.135 38 A CA -1.635 50.160 52.037 -0.403 0.000 0.817 38 A CB 0.800 19.410 19.000 -0.649 0.000 1.269 38 A HN 0.663 nan 8.150 nan 0.000 0.469 39 P HA 0.259 nan 4.420 nan 0.000 0.272 39 P C 0.607 177.866 177.300 -0.067 0.000 1.240 39 P CA 0.967 64.006 63.100 -0.103 0.000 0.791 39 P CB 0.959 32.615 31.700 -0.073 0.000 0.978 40 S N 0.452 116.169 115.700 0.028 0.000 3.583 40 S HA -0.253 4.217 4.470 0.000 0.000 0.629 40 S C -0.701 173.995 174.600 0.159 0.000 2.549 40 S CA 1.107 59.356 58.200 0.081 0.000 3.665 40 S CB -1.636 61.603 63.200 0.065 0.000 0.265 40 S HN 0.741 nan 8.310 nan 0.000 1.206 41 Y N 0.037 120.321 120.300 -0.025 0.000 2.609 41 Y HA 0.523 5.074 4.550 0.000 0.000 0.336 41 Y C -0.044 175.846 175.900 -0.018 0.000 1.129 41 Y CA 0.584 58.680 58.100 -0.006 0.000 1.040 41 Y CB 1.226 39.690 38.460 0.006 0.000 1.310 41 Y HN 2.108 nan 8.280 nan 0.000 0.460 42 A N 3.240 125.737 122.820 -0.539 0.000 2.546 42 A HA -0.117 4.204 4.320 0.000 0.000 0.295 42 A C -2.859 174.605 177.584 -0.199 0.000 1.455 42 A CA 0.246 52.060 52.037 -0.372 0.000 0.730 42 A CB -2.101 16.764 19.000 -0.225 0.000 1.111 42 A HN 0.351 nan 8.150 nan 0.000 0.411 43 P HA 0.153 nan 4.420 nan 0.000 0.274 43 P C 0.540 177.701 177.300 -0.232 0.000 1.291 43 P CA 0.096 63.088 63.100 -0.179 0.000 0.815 43 P CB 0.335 32.010 31.700 -0.041 0.000 0.897 44 N N 1.583 120.088 118.700 -0.324 0.000 2.294 44 N HA -0.001 4.739 4.740 0.000 0.000 0.186 44 N C -0.001 175.326 175.510 -0.306 0.000 1.107 44 N CA -0.033 52.878 53.050 -0.231 0.000 0.884 44 N CB 0.250 38.633 38.487 -0.173 0.000 1.030 44 N HN 0.346 nan 8.380 nan 0.000 0.482 45 S N -0.932 114.407 115.700 -0.602 0.000 2.607 45 S HA 0.770 5.240 4.470 0.000 0.000 0.273 45 S C -1.383 172.664 174.600 -0.923 0.000 1.148 45 S CA -0.887 56.996 58.200 -0.528 0.000 0.833 45 S CB 1.318 64.389 63.200 -0.215 0.000 1.130 45 S HN 0.019 nan 8.310 nan 0.000 0.470 46 F N -0.125 119.764 119.950 -0.101 0.000 2.591 46 F HA 0.817 5.344 4.527 0.000 0.000 0.309 46 F C 0.423 176.041 175.800 -0.303 0.000 1.098 46 F CA -0.476 57.371 58.000 -0.254 0.000 0.937 46 F CB 2.500 41.233 39.000 -0.445 0.000 1.250 46 F HN 0.842 nan 8.300 nan 0.000 0.447 47 T N 1.289 115.678 114.554 -0.275 0.000 2.778 47 T HA 0.803 5.153 4.350 0.000 0.000 0.293 47 T C -1.945 172.423 174.700 -0.555 0.000 1.144 47 T CA -0.579 61.360 62.100 -0.268 0.000 1.010 47 T CB 1.013 69.879 68.868 -0.004 0.000 1.325 47 T HN 0.322 nan 8.240 nan 0.000 0.515 48 F N 1.315 121.315 119.950 0.083 0.000 2.599 48 F HA 0.508 5.035 4.527 0.000 0.000 0.311 48 F C -0.100 175.608 175.800 -0.154 0.000 1.076 48 F CA -0.896 57.096 58.000 -0.014 0.000 0.937 48 F CB 1.849 40.643 39.000 -0.343 0.000 1.282 48 F HN 0.643 nan 8.300 nan 0.000 0.460 49 D N -0.686 119.637 120.400 -0.130 0.000 2.549 49 D HA 0.373 5.013 4.640 0.000 0.000 0.270 49 D C 0.720 176.899 176.300 -0.202 0.000 1.181 49 D CA -0.611 53.038 54.000 -0.586 0.000 1.070 49 D CB 0.470 40.718 40.800 -0.921 0.000 1.154 49 D HN 0.276 nan 8.370 nan 0.000 0.602 50 S N -1.008 114.569 115.700 -0.205 0.000 2.359 50 S HA -0.229 4.242 4.470 0.000 0.000 0.223 50 S C 1.874 176.455 174.600 -0.032 0.000 1.039 50 S CA 1.941 60.099 58.200 -0.070 0.000 1.042 50 S CB -0.789 62.378 63.200 -0.054 0.000 0.915 50 S HN 0.738 nan 8.310 nan 0.000 0.439 51 T N 1.545 116.071 114.554 -0.047 0.000 2.760 51 T HA -0.234 4.116 4.350 0.000 0.000 0.269 51 T C 0.911 175.618 174.700 0.012 0.000 1.047 51 T CA 1.583 63.670 62.100 -0.021 0.000 1.139 51 T CB -0.767 68.080 68.868 -0.035 0.000 0.855 51 T HN 0.470 nan 8.240 nan 0.000 0.471 52 N N 0.158 118.883 118.700 0.041 0.000 2.727 52 N HA -0.163 4.577 4.740 0.000 0.000 0.249 52 N C -1.022 174.556 175.510 0.114 0.000 1.048 52 N CA 0.712 53.834 53.050 0.121 0.000 0.714 52 N CB -1.136 37.431 38.487 0.134 0.000 0.959 52 N HN 0.410 nan 8.380 nan 0.000 0.544 53 K N 0.393 120.833 120.400 0.067 0.000 2.274 53 K HA 0.682 5.003 4.320 0.000 0.000 0.262 53 K C 0.819 177.435 176.600 0.027 0.000 0.961 53 K CA 0.353 56.662 56.287 0.038 0.000 0.833 53 K CB 1.009 33.492 32.500 -0.029 0.000 1.102 53 K HN 0.445 nan 8.250 nan 0.000 0.436 54 G N 2.361 111.224 108.800 0.106 0.000 2.601 54 G HA2 -0.221 3.739 3.960 0.000 0.000 0.261 54 G HA3 -0.221 3.739 3.960 0.000 0.000 0.261 54 G C -0.691 174.345 174.900 0.227 0.000 1.289 54 G CA 0.342 45.505 45.100 0.105 0.000 0.920 54 G HN 0.921 nan 8.290 nan 0.000 0.571 55 F N -3.435 116.476 119.950 -0.065 0.000 2.741 55 F HA 0.773 5.300 4.527 0.000 0.000 0.313 55 F C -1.130 174.447 175.800 -0.373 0.000 1.153 55 F CA -2.292 55.555 58.000 -0.256 0.000 0.931 55 F CB 0.752 39.586 39.000 -0.276 0.000 1.335 55 F HN 0.635 nan 8.300 nan 0.000 0.460 56 Y N 0.055 120.337 120.300 -0.031 0.000 2.409 56 Y HA 0.672 5.222 4.550 0.000 0.000 0.339 56 Y C 0.239 176.182 175.900 0.071 0.000 1.033 56 Y CA -0.808 57.268 58.100 -0.041 0.000 1.094 56 Y CB 2.256 40.637 38.460 -0.132 0.000 1.210 56 Y HN 0.902 nan 8.280 nan 0.000 0.456 57 T N 1.350 116.001 114.554 0.161 0.000 2.900 57 T HA 0.522 4.872 4.350 0.000 0.000 0.303 57 T C -1.119 173.509 174.700 -0.120 0.000 1.142 57 T CA -0.856 61.195 62.100 -0.081 0.000 1.007 57 T CB 0.781 69.622 68.868 -0.045 0.000 1.156 57 T HN 0.646 nan 8.240 nan 0.000 0.490 58 S N 2.142 117.701 115.700 -0.234 0.000 2.541 58 S HA 0.813 5.283 4.470 0.000 0.000 0.283 58 S C 0.155 174.625 174.600 -0.215 0.000 1.196 58 S CA -0.528 57.550 58.200 -0.205 0.000 1.062 58 S CB 1.010 64.073 63.200 -0.229 0.000 1.009 58 S HN 1.092 nan 8.310 nan 0.000 0.502 59 V N 0.291 120.109 119.914 -0.160 0.000 3.155 59 V HA 0.583 4.703 4.120 0.000 0.000 0.313 59 V C 1.142 177.193 176.094 -0.071 0.000 1.162 59 V CA -0.954 61.275 62.300 -0.119 0.000 1.048 59 V CB 1.270 33.041 31.823 -0.086 0.000 1.092 59 V HN 0.785 nan 8.190 nan 0.000 0.447 60 Q N 1.626 121.423 119.800 -0.006 0.000 2.135 60 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 60 Q C 1.449 177.493 176.000 0.072 0.000 0.981 60 Q CA 2.532 58.360 55.803 0.042 0.000 0.856 60 Q CB -0.546 28.286 28.738 0.156 0.000 0.902 60 Q HN 1.066 nan 8.270 nan 0.000 0.425 61 D N -2.072 118.398 120.400 0.117 0.000 2.352 61 D HA 0.076 4.716 4.640 0.000 0.000 0.232 61 D C 0.966 177.490 176.300 0.375 0.000 1.055 61 D CA 0.848 54.966 54.000 0.197 0.000 0.891 61 D CB -0.246 40.684 40.800 0.218 0.000 0.897 61 D HN 0.379 nan 8.370 nan 0.000 0.529 62 G N -0.340 108.610 108.800 0.251 0.000 2.179 62 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 62 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 62 G C 0.318 175.249 174.900 0.052 0.000 0.990 62 G CA -0.209 45.054 45.100 0.271 0.000 0.646 62 G HN 0.455 nan 8.290 nan 0.000 0.517 63 R N -0.335 120.133 120.500 -0.054 0.000 2.528 63 R HA 0.586 4.926 4.340 0.000 0.000 0.271 63 R C -0.159 175.994 176.300 -0.244 0.000 1.056 63 R CA -0.459 55.448 56.100 -0.321 0.000 1.117 63 R CB 1.629 31.738 30.300 -0.318 0.000 1.085 63 R HN 0.064 nan 8.270 nan 0.000 0.530 64 V N 4.848 124.573 119.914 -0.315 0.000 2.347 64 V HA 0.331 4.451 4.120 0.000 0.000 0.280 64 V C 0.273 176.306 176.094 -0.103 0.000 1.021 64 V CA -0.564 61.648 62.300 -0.148 0.000 0.847 64 V CB 0.885 32.676 31.823 -0.053 0.000 0.990 64 V HN 0.588 nan 8.190 nan 0.000 0.444 65 I N 1.595 122.144 120.570 -0.034 0.000 2.822 65 I HA 0.712 4.882 4.170 0.000 0.000 0.312 65 I C -0.383 175.746 176.117 0.019 0.000 1.011 65 I CA -0.889 60.418 61.300 0.012 0.000 1.105 65 I CB 1.769 39.780 38.000 0.019 0.000 1.291 65 I HN 0.457 nan 8.210 nan 0.000 0.474 66 K N 2.772 123.133 120.400 -0.065 0.000 2.323 66 K HA 0.314 4.634 4.320 0.000 0.000 0.259 66 K C -1.862 174.529 176.600 -0.348 0.000 0.947 66 K CA -0.712 55.325 56.287 -0.415 0.000 0.819 66 K CB 1.622 33.749 32.500 -0.622 0.000 1.109 66 K HN 0.682 nan 8.250 nan 0.000 0.429 67 Y N 3.767 123.550 120.300 -0.861 0.000 2.404 67 Y HA 0.089 4.640 4.550 0.000 0.000 0.344 67 Y C 0.672 176.096 175.900 -0.793 0.000 0.995 67 Y CA 0.170 57.552 58.100 -1.196 0.000 1.201 67 Y CB 1.013 38.320 38.460 -1.922 0.000 1.151 67 Y HN 0.698 nan 8.280 nan 0.000 0.517 68 E N 3.957 123.607 120.200 -0.917 0.000 2.442 68 E HA 0.263 4.613 4.350 0.000 0.000 0.195 68 E C 0.723 176.929 176.600 -0.656 0.000 1.030 68 E CA 0.645 56.667 56.400 -0.631 0.000 0.869 68 E CB 0.297 29.738 29.700 -0.432 0.000 0.857 68 E HN 0.903 nan 8.360 nan 0.000 0.505 69 G N 1.132 109.206 108.800 -1.210 0.000 2.347 69 G HA2 -0.116 3.844 3.960 0.000 0.000 0.477 69 G HA3 -0.116 3.844 3.960 0.000 0.000 0.477 69 G C -2.624 171.831 174.900 -0.742 0.000 1.349 69 G CA -0.866 43.764 45.100 -0.783 0.000 1.000 69 G HN -0.248 nan 8.290 nan 0.000 0.605 70 P HA -0.112 nan 4.420 nan 0.000 0.216 70 P C 1.828 179.074 177.300 -0.091 0.000 1.150 70 P CA 1.843 64.924 63.100 -0.032 0.000 0.843 70 P CB -0.051 31.669 31.700 0.034 0.000 0.787 71 N N -0.748 117.872 118.700 -0.134 0.000 2.062 71 N HA -0.085 4.655 4.740 0.000 0.000 0.191 71 N C 1.306 176.737 175.510 -0.132 0.000 1.042 71 N CA 1.743 54.728 53.050 -0.108 0.000 0.845 71 N CB -0.982 37.439 38.487 -0.111 0.000 1.024 71 N HN 0.119 nan 8.380 nan 0.000 0.424 72 S N -0.456 115.114 115.700 -0.218 0.000 2.502 72 S HA 0.356 4.826 4.470 0.000 0.000 0.215 72 S C 1.349 175.802 174.600 -0.245 0.000 1.009 72 S CA 0.146 58.224 58.200 -0.203 0.000 0.908 72 S CB 0.366 63.442 63.200 -0.208 0.000 0.801 72 S HN 0.826 nan 8.310 nan 0.000 0.505 73 G N 2.104 110.651 108.800 -0.422 0.000 2.566 73 G HA2 -0.285 3.676 3.960 0.000 0.000 0.280 73 G HA3 -0.285 3.676 3.960 0.000 0.000 0.280 73 G C -0.379 174.222 174.900 -0.498 0.000 1.225 73 G CA -0.038 44.802 45.100 -0.432 0.000 0.966 73 G HN 0.372 nan 8.290 nan 0.000 0.560 74 F N 0.690 120.620 119.950 -0.034 0.000 2.385 74 F HA 0.571 5.098 4.527 0.000 0.000 0.336 74 F C 1.025 176.787 175.800 -0.063 0.000 1.100 74 F CA 0.176 58.156 58.000 -0.033 0.000 1.116 74 F CB 1.902 40.933 39.000 0.051 0.000 1.166 74 F HN 0.606 nan 8.300 nan 0.000 0.511 75 V N -1.007 118.960 119.914 0.090 0.000 2.962 75 V HA 0.551 4.671 4.120 0.000 0.000 0.313 75 V C -0.837 175.280 176.094 0.038 0.000 1.099 75 V CA -1.184 61.142 62.300 0.044 0.000 0.971 75 V CB 1.759 33.575 31.823 -0.012 0.000 1.028 75 V HN 0.523 nan 8.190 nan 0.000 0.430 76 D N 1.306 121.711 120.400 0.008 0.000 2.472 76 D HA 0.286 4.926 4.640 0.000 0.000 0.237 76 D C -0.179 176.076 176.300 -0.074 0.000 1.141 76 D CA 0.574 54.515 54.000 -0.098 0.000 0.875 76 D CB 1.044 41.790 40.800 -0.090 0.000 1.192 76 D HN 0.678 nan 8.370 nan 0.000 0.450 77 F N 1.465 121.198 119.950 -0.361 0.000 2.423 77 F HA 0.514 5.041 4.527 0.000 0.000 0.269 77 F C -0.116 175.392 175.800 -0.487 0.000 0.880 77 F CA 0.395 58.226 58.000 -0.281 0.000 1.134 77 F CB -0.004 38.956 39.000 -0.066 0.000 1.143 77 F HN 0.382 nan 8.300 nan 0.000 0.802 78 A N -0.942 121.392 122.820 -0.810 0.000 2.569 78 A HA 0.716 5.036 4.320 0.000 0.000 0.290 78 A C -2.261 174.602 177.584 -1.201 0.000 1.136 78 A CA -0.393 51.035 52.037 -1.016 0.000 0.710 78 A CB 0.721 19.341 19.000 -0.633 0.000 1.303 78 A HN 0.249 nan 8.150 nan 0.000 0.413 79 Y N -0.606 119.403 120.300 -0.485 0.000 2.361 79 Y HA 0.544 5.094 4.550 0.000 0.000 0.328 79 Y C 0.999 176.751 175.900 -0.246 0.000 1.044 79 Y CA -0.188 57.646 58.100 -0.443 0.000 1.085 79 Y CB 1.750 39.849 38.460 -0.601 0.000 1.194 79 Y HN 0.822 nan 8.280 nan 0.000 0.438 80 A N 1.523 124.322 122.820 -0.036 0.000 1.902 80 A HA -0.106 4.214 4.320 0.000 0.000 0.217 80 A C 1.395 178.911 177.584 -0.113 0.000 1.181 80 A CA 1.509 53.541 52.037 -0.008 0.000 0.623 80 A CB -0.390 18.662 19.000 0.085 0.000 0.818 80 A HN 0.537 nan 8.150 nan 0.000 0.443 81 S N 0.009 115.588 115.700 -0.202 0.000 2.528 81 S HA 0.354 4.824 4.470 0.000 0.000 0.277 81 S C -1.486 172.946 174.600 -0.281 0.000 1.297 81 S CA -1.344 56.451 58.200 -0.674 0.000 1.052 81 S CB 0.913 63.850 63.200 -0.439 0.000 0.917 81 S HN 0.225 nan 8.310 nan 0.000 0.492 82 P HA 0.018 nan 4.420 nan 0.000 0.233 82 P C -0.054 176.799 177.300 -0.744 0.000 1.167 82 P CA 0.864 63.523 63.100 -0.735 0.000 0.770 82 P CB -0.067 31.113 31.700 -0.867 0.000 0.837 83 Y N -3.438 116.758 120.300 -0.173 0.000 2.458 83 Y HA 0.252 4.802 4.550 0.000 0.000 0.256 83 Y C 0.990 176.898 175.900 0.013 0.000 1.159 83 Y CA -1.643 56.397 58.100 -0.101 0.000 1.261 83 Y CB -0.990 37.423 38.460 -0.079 0.000 1.119 83 Y HN -0.107 nan 8.280 nan 0.000 0.524 84 W N 3.334 124.652 121.300 0.030 0.000 2.347 84 W HA 0.161 4.821 4.660 0.000 0.000 0.333 84 W C -0.540 175.944 176.519 -0.059 0.000 1.383 84 W CA 0.689 58.033 57.345 -0.001 0.000 1.283 84 W CB 0.139 29.531 29.460 -0.114 0.000 1.253 84 W HN 0.048 nan 8.180 nan 0.000 0.563 85 N N 4.295 122.746 118.700 -0.414 0.000 2.242 85 N HA 0.138 4.878 4.740 0.000 0.000 0.292 85 N C 0.605 175.640 175.510 -0.791 0.000 1.125 85 N CA -0.875 51.955 53.050 -0.366 0.000 0.783 85 N CB 2.073 40.478 38.487 -0.138 0.000 1.558 85 N HN 0.351 nan 8.380 nan 0.000 0.472 86 K N 0.764 120.878 120.400 -0.477 0.000 2.015 86 K HA -0.228 4.092 4.320 0.000 0.000 0.216 86 K C 1.718 178.159 176.600 -0.266 0.000 1.052 86 K CA 1.948 58.030 56.287 -0.341 0.000 0.937 86 K CB -0.245 32.247 32.500 -0.013 0.000 0.719 86 K HN 0.656 nan 8.250 nan 0.000 0.446 87 A N 0.415 123.149 122.820 -0.145 0.000 1.902 87 A HA -0.188 4.132 4.320 0.000 0.000 0.217 87 A C 1.990 179.542 177.584 -0.054 0.000 1.181 87 A CA 1.418 53.412 52.037 -0.071 0.000 0.623 87 A CB -0.620 18.363 19.000 -0.028 0.000 0.818 87 A HN 0.415 nan 8.150 nan 0.000 0.443 88 F N -0.529 119.272 119.950 -0.249 0.000 2.187 88 F HA -0.073 4.454 4.527 0.000 0.000 0.295 88 F C 2.267 177.895 175.800 -0.287 0.000 1.091 88 F CA 1.410 59.267 58.000 -0.238 0.000 1.308 88 F CB -0.222 38.640 39.000 -0.230 0.000 1.030 88 F HN 0.288 nan 8.300 nan 0.000 0.487 89 c N -0.685 117.620 118.600 -0.492 0.000 2.487 89 c HA 0.102 4.672 4.570 0.000 0.000 0.311 89 c C 0.973 174.836 174.090 -0.379 0.000 1.367 89 c CA -0.415 55.545 56.329 -0.615 0.000 1.865 89 c CB -0.763 41.065 42.510 -1.137 0.000 2.277 89 c HN 0.284 nan 8.230 nan 0.000 0.521 90 E N 1.879 121.867 120.200 -0.353 0.000 2.493 90 E HA -0.053 4.297 4.350 0.000 0.000 0.255 90 E C -0.144 176.457 176.600 0.000 0.000 0.999 90 E CA 0.477 56.876 56.400 -0.001 0.000 0.934 90 E CB -0.186 29.560 29.700 0.076 0.000 0.940 90 E HN 0.594 nan 8.360 nan 0.000 0.473 91 N N 1.620 120.362 118.700 0.070 0.000 2.782 91 N HA -0.232 4.508 4.740 0.000 0.000 0.251 91 N C -0.657 174.836 175.510 -0.029 0.000 1.101 91 N CA 0.550 53.618 53.050 0.031 0.000 0.764 91 N CB -0.889 37.612 38.487 0.023 0.000 1.122 91 N HN 0.373 nan 8.380 nan 0.000 0.561 92 S N -0.008 115.655 115.700 -0.061 0.000 2.565 92 S HA 0.355 4.825 4.470 0.000 0.000 0.276 92 S C 1.220 175.774 174.600 -0.077 0.000 1.326 92 S CA 0.537 58.666 58.200 -0.119 0.000 1.045 92 S CB 0.990 64.064 63.200 -0.209 0.000 0.918 92 S HN 0.288 nan 8.310 nan 0.000 0.505 93 T N 0.155 114.649 114.554 -0.099 0.000 3.132 93 T HA 0.277 4.627 4.350 0.000 0.000 0.274 93 T C -0.702 173.953 174.700 -0.074 0.000 1.011 93 T CA -0.585 61.464 62.100 -0.085 0.000 0.899 93 T CB -0.218 68.561 68.868 -0.149 0.000 1.089 93 T HN 0.512 nan 8.240 nan 0.000 0.543 94 D N 2.144 122.485 120.400 -0.098 0.000 2.325 94 D HA 0.525 5.165 4.640 0.000 0.000 0.251 94 D C 1.336 177.593 176.300 -0.072 0.000 1.196 94 D CA -0.182 53.763 54.000 -0.092 0.000 0.866 94 D CB 1.503 42.222 40.800 -0.135 0.000 1.101 94 D HN 0.268 nan 8.370 nan 0.000 0.476 95 A N 3.345 126.143 122.820 -0.037 0.000 1.978 95 A HA -0.231 4.089 4.320 0.000 0.000 0.220 95 A C 1.705 179.258 177.584 -0.051 0.000 1.170 95 A CA 1.324 53.349 52.037 -0.020 0.000 0.636 95 A CB -0.268 18.736 19.000 0.006 0.000 0.810 95 A HN 0.494 nan 8.150 nan 0.000 0.448 96 E N -0.226 119.942 120.200 -0.053 0.000 2.409 96 E HA -0.065 4.285 4.350 0.000 0.000 0.198 96 E C 1.686 178.252 176.600 -0.057 0.000 1.024 96 E CA 0.948 57.319 56.400 -0.050 0.000 0.861 96 E CB -0.050 29.633 29.700 -0.029 0.000 0.788 96 E HN 0.606 nan 8.360 nan 0.000 0.521 97 K N -0.040 120.303 120.400 -0.095 0.000 2.379 97 K HA 0.151 4.471 4.320 0.000 0.000 0.194 97 K C 1.715 178.267 176.600 -0.081 0.000 1.031 97 K CA -0.050 56.173 56.287 -0.107 0.000 1.037 97 K CB 0.269 32.566 32.500 -0.339 0.000 0.824 97 K HN -0.022 nan 8.250 nan 0.000 0.516 98 R N 0.663 121.076 120.500 -0.145 0.000 2.096 98 R HA -0.097 4.243 4.340 0.000 0.000 0.235 98 R C -1.012 174.969 176.300 -0.531 0.000 1.127 98 R CA 1.230 57.194 56.100 -0.226 0.000 0.968 98 R CB -1.041 29.138 30.300 -0.202 0.000 0.861 98 R HN 0.088 nan 8.270 nan 0.000 0.440 99 P HA -0.177 nan 4.420 nan 0.000 0.216 99 P C 1.051 178.334 177.300 -0.029 0.000 1.150 99 P CA 1.393 64.132 63.100 -0.602 0.000 0.843 99 P CB 0.055 31.559 31.700 -0.327 0.000 0.787 100 L N -2.141 119.142 121.223 0.100 0.000 2.221 100 L HA -0.032 4.308 4.340 0.000 0.000 0.202 100 L C 2.352 179.439 176.870 0.362 0.000 1.074 100 L CA 0.994 55.999 54.840 0.275 0.000 0.795 100 L CB -0.862 41.282 42.059 0.141 0.000 0.960 100 L HN -0.011 nan 8.230 nan 0.000 0.458 101 c N 0.198 118.962 118.600 0.274 0.000 2.448 101 c HA 0.269 4.840 4.570 0.000 0.000 0.280 101 c C 1.424 175.759 174.090 0.409 0.000 1.398 101 c CA 0.361 56.861 56.329 0.284 0.000 1.774 101 c CB -1.340 41.244 42.510 0.124 0.000 1.888 101 c HN 0.740 nan 8.230 nan 0.000 0.519 102 G N 0.088 109.145 108.800 0.428 0.000 2.795 102 G HA2 -0.019 3.941 3.960 0.000 0.000 0.664 102 G HA3 -0.019 3.941 3.960 0.000 0.000 0.664 102 G C -0.688 174.432 174.900 0.366 0.000 1.381 102 G CA -0.425 44.998 45.100 0.537 0.000 0.853 102 G HN 0.417 nan 8.290 nan 0.000 0.545 103 R N 0.158 120.872 120.500 0.357 0.000 2.659 103 R HA 0.467 4.807 4.340 0.000 0.000 0.290 103 R C -0.435 175.867 176.300 0.004 0.000 1.253 103 R CA -0.224 55.956 56.100 0.132 0.000 1.010 103 R CB 0.773 31.161 30.300 0.147 0.000 1.236 103 R HN 0.793 nan 8.270 nan 0.000 0.413 104 T N 4.489 118.977 114.554 -0.111 0.000 2.832 104 T HA 0.236 4.586 4.350 0.000 0.000 0.296 104 T C 0.718 175.200 174.700 -0.363 0.000 0.968 104 T CA 0.205 62.237 62.100 -0.114 0.000 1.107 104 T CB 0.470 69.282 68.868 -0.093 0.000 0.916 104 T HN 0.400 nan 8.240 nan 0.000 0.517 105 Y N 0.846 121.094 120.300 -0.087 0.000 2.507 105 Y HA 0.293 4.843 4.550 0.000 0.000 0.263 105 Y C 1.009 176.753 175.900 -0.259 0.000 1.093 105 Y CA -0.325 57.634 58.100 -0.235 0.000 1.285 105 Y CB 0.808 39.017 38.460 -0.419 0.000 1.115 105 Y HN 0.510 nan 8.280 nan 0.000 0.533 106 D N -0.515 119.849 120.400 -0.060 0.000 2.623 106 D HA 0.436 5.076 4.640 0.000 0.000 0.241 106 D C -1.480 174.790 176.300 -0.050 0.000 1.241 106 D CA -0.505 53.457 54.000 -0.062 0.000 0.788 106 D CB 1.861 42.652 40.800 -0.016 0.000 1.413 106 D HN 0.033 nan 8.370 nan 0.000 0.429 107 I N -1.507 119.033 120.570 -0.050 0.000 2.827 107 I HA 0.790 4.961 4.170 0.000 0.000 0.298 107 I C -1.343 174.759 176.117 -0.025 0.000 1.235 107 I CA -0.655 60.610 61.300 -0.059 0.000 1.021 107 I CB 2.278 40.217 38.000 -0.101 0.000 1.259 107 I HN 0.240 nan 8.210 nan 0.000 0.427 108 S N 3.355 119.039 115.700 -0.026 0.000 2.626 108 S HA 0.464 4.934 4.470 0.000 0.000 0.275 108 S C -1.584 173.030 174.600 0.023 0.000 1.175 108 S CA -0.352 57.871 58.200 0.038 0.000 0.982 108 S CB 0.847 64.093 63.200 0.077 0.000 1.093 108 S HN 0.596 nan 8.310 nan 0.000 0.472 109 Y N 4.081 124.379 120.300 -0.003 0.000 2.377 109 Y HA 0.284 4.834 4.550 0.000 0.000 0.330 109 Y C 1.039 176.986 175.900 0.078 0.000 1.108 109 Y CA 0.306 58.401 58.100 -0.009 0.000 1.308 109 Y CB 0.683 39.093 38.460 -0.083 0.000 1.216 109 Y HN 0.651 nan 8.280 nan 0.000 0.518 110 N N 5.395 124.268 118.700 0.287 0.000 2.415 110 N HA 0.044 4.784 4.740 0.000 0.000 0.246 110 N C 0.380 176.061 175.510 0.285 0.000 1.078 110 N CA 0.248 53.457 53.050 0.265 0.000 0.942 110 N CB 0.624 39.287 38.487 0.293 0.000 1.140 110 N HN 0.853 nan 8.380 nan 0.000 0.501 111 L N 2.258 123.602 121.223 0.203 0.000 2.217 111 L HA -0.086 4.254 4.340 0.000 0.000 0.211 111 L C 2.410 179.342 176.870 0.103 0.000 1.107 111 L CA 0.710 55.631 54.840 0.135 0.000 0.783 111 L CB -0.150 41.964 42.059 0.091 0.000 0.919 111 L HN 0.616 nan 8.230 nan 0.000 0.442 112 Q N 1.328 121.191 119.800 0.105 0.000 2.137 112 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 112 Q C 1.044 177.095 176.000 0.085 0.000 0.960 112 Q CA 1.578 57.429 55.803 0.080 0.000 0.847 112 Q CB 0.150 28.931 28.738 0.071 0.000 0.915 112 Q HN 0.761 nan 8.270 nan 0.000 0.448 113 N N -1.737 117.030 118.700 0.112 0.000 2.235 113 N HA 0.069 4.810 4.740 0.000 0.000 0.231 113 N C -0.730 174.854 175.510 0.123 0.000 1.177 113 N CA 0.056 53.168 53.050 0.103 0.000 0.874 113 N CB 0.087 38.629 38.487 0.092 0.000 1.097 113 N HN 0.091 nan 8.380 nan 0.000 0.518 114 N N 1.014 119.820 118.700 0.176 0.000 2.696 114 N HA -0.183 4.557 4.740 0.000 0.000 0.249 114 N C -1.099 174.570 175.510 0.264 0.000 1.090 114 N CA 0.720 53.938 53.050 0.281 0.000 0.716 114 N CB -0.550 38.046 38.487 0.182 0.000 1.020 114 N HN 0.553 nan 8.380 nan 0.000 0.548 115 Q N 0.421 120.287 119.800 0.110 0.000 2.257 115 Q HA 0.405 4.745 4.340 0.000 0.000 0.255 115 Q C -0.428 175.307 176.000 -0.441 0.000 0.920 115 Q CA -0.682 55.029 55.803 -0.152 0.000 0.927 115 Q CB 2.113 30.746 28.738 -0.176 0.000 1.229 115 Q HN 0.241 nan 8.270 nan 0.000 0.433 116 L N 3.275 124.087 121.223 -0.685 0.000 2.265 116 L HA 0.342 4.683 4.340 0.000 0.000 0.289 116 L C -1.483 175.056 176.870 -0.553 0.000 1.033 116 L CA -0.326 54.005 54.840 -0.848 0.000 0.814 116 L CB 0.296 41.818 42.059 -0.895 0.000 1.203 116 L HN 0.403 nan 8.230 nan 0.000 0.423 117 Y N 5.412 125.532 120.300 -0.300 0.000 2.299 117 Y HA 0.592 5.142 4.550 0.000 0.000 0.326 117 Y C 0.134 175.922 175.900 -0.188 0.000 1.164 117 Y CA -0.079 57.899 58.100 -0.203 0.000 1.234 117 Y CB 1.215 39.585 38.460 -0.149 0.000 1.219 117 Y HN 0.446 nan 8.280 nan 0.000 0.497 118 I N 3.335 123.884 120.570 -0.035 0.000 2.619 118 I HA 0.414 4.584 4.170 0.000 0.000 0.292 118 I C -1.285 174.804 176.117 -0.046 0.000 1.100 118 I CA -1.216 60.049 61.300 -0.059 0.000 1.043 118 I CB 2.061 40.007 38.000 -0.090 0.000 1.239 118 I HN 0.299 nan 8.210 nan 0.000 0.420 119 V N 1.606 121.507 119.914 -0.021 0.000 2.409 119 V HA 0.633 4.753 4.120 0.000 0.000 0.291 119 V C -0.946 175.199 176.094 0.086 0.000 1.020 119 V CA -0.340 61.964 62.300 0.005 0.000 0.848 119 V CB 1.730 33.558 31.823 0.007 0.000 0.990 119 V HN 0.771 nan 8.190 nan 0.000 0.430 120 D N 2.932 123.400 120.400 0.113 0.000 2.575 120 D HA 0.260 4.900 4.640 0.000 0.000 0.236 120 D C 0.616 176.988 176.300 0.121 0.000 1.075 120 D CA -0.352 53.746 54.000 0.164 0.000 0.860 120 D CB 2.849 43.754 40.800 0.174 0.000 1.475 120 D HN 0.711 nan 8.370 nan 0.000 0.474 121 C N 3.216 122.604 119.300 0.146 0.000 2.429 121 C HA -0.108 4.352 4.460 0.000 0.000 0.277 121 C C 1.889 176.497 174.990 -0.637 0.000 1.262 121 C CA 0.769 59.657 59.018 -0.216 0.000 1.733 121 C CB -1.175 26.265 27.740 -0.500 0.000 2.010 121 C HN 0.696 nan 8.230 nan 0.000 0.483 122 Y N -2.420 117.739 120.300 -0.235 0.000 2.509 122 Y HA 0.217 4.767 4.550 0.000 0.000 0.270 122 Y C 1.638 176.820 175.900 -1.196 0.000 1.103 122 Y CA 0.707 58.443 58.100 -0.608 0.000 1.278 122 Y CB -0.206 37.969 38.460 -0.475 0.000 1.087 122 Y HN 0.314 nan 8.280 nan 0.000 0.542 123 Y N -1.242 118.923 120.300 -0.224 0.000 2.481 123 Y HA 0.203 4.753 4.550 0.000 0.000 0.247 123 Y C 0.505 176.341 175.900 -0.107 0.000 1.151 123 Y CA -0.659 57.348 58.100 -0.155 0.000 1.238 123 Y CB -0.183 38.290 38.460 0.022 0.000 1.179 123 Y HN 0.051 nan 8.280 nan 0.000 0.524 124 H N -1.452 117.716 119.070 0.163 0.000 1.452 124 H HA -0.266 4.290 4.556 0.000 0.000 0.090 124 H C -0.384 174.972 175.328 0.047 0.000 1.710 124 H CA 0.632 56.777 56.048 0.162 0.000 1.901 124 H CB -1.218 28.717 29.762 0.288 0.000 2.257 124 H HN 0.137 nan 8.280 nan 0.000 0.961 125 L N 2.468 123.765 121.223 0.123 0.000 2.281 125 L HA 0.449 4.789 4.340 0.000 0.000 0.285 125 L C 0.391 177.201 176.870 -0.100 0.000 1.074 125 L CA 0.703 55.453 54.840 -0.150 0.000 0.817 125 L CB 0.576 42.354 42.059 -0.468 0.000 1.168 125 L HN 0.704 nan 8.230 nan 0.000 0.434 126 S N 3.758 119.398 115.700 -0.100 0.000 2.697 126 S HA 0.863 5.333 4.470 0.000 0.000 0.289 126 S C -0.961 173.517 174.600 -0.203 0.000 1.149 126 S CA -0.760 57.367 58.200 -0.121 0.000 0.850 126 S CB 1.743 64.903 63.200 -0.068 0.000 1.151 126 S HN 0.656 nan 8.310 nan 0.000 0.491 127 V N 0.163 119.908 119.914 -0.282 0.000 2.888 127 V HA 0.854 4.975 4.120 0.000 0.000 0.309 127 V C -1.476 174.412 176.094 -0.342 0.000 1.114 127 V CA -0.548 61.461 62.300 -0.485 0.000 0.940 127 V CB 1.868 33.240 31.823 -0.751 0.000 1.021 127 V HN 1.022 nan 8.190 nan 0.000 0.426 128 V N 5.413 125.111 119.914 -0.359 0.000 2.709 128 V HA 0.891 5.011 4.120 0.000 0.000 0.308 128 V C 0.644 176.607 176.094 -0.217 0.000 1.062 128 V CA 0.398 62.539 62.300 -0.264 0.000 0.901 128 V CB 1.958 33.611 31.823 -0.285 0.000 1.003 128 V HN 1.188 nan 8.190 nan 0.000 0.425 129 G N 2.582 111.298 108.800 -0.141 0.000 2.611 129 G HA2 0.280 4.240 3.960 0.000 0.000 0.273 129 G HA3 0.280 4.240 3.960 0.000 0.000 0.273 129 G C 1.161 176.098 174.900 0.062 0.000 1.305 129 G CA 0.320 45.391 45.100 -0.049 0.000 1.010 129 G HN 1.309 nan 8.290 nan 0.000 0.509 130 S N -0.835 114.946 115.700 0.135 0.000 2.515 130 S HA -0.089 4.381 4.470 0.000 0.000 0.231 130 S C 1.590 176.372 174.600 0.304 0.000 0.987 130 S CA 1.466 59.830 58.200 0.274 0.000 0.936 130 S CB -0.036 63.278 63.200 0.189 0.000 0.766 130 S HN 0.678 nan 8.310 nan 0.000 0.528 131 E N 1.927 122.202 120.200 0.126 0.000 2.489 131 E HA 0.272 4.623 4.350 0.000 0.000 0.193 131 E C 1.225 177.724 176.600 -0.168 0.000 1.057 131 E CA 0.578 57.007 56.400 0.047 0.000 0.866 131 E CB -1.271 28.432 29.700 0.005 0.000 0.916 131 E HN 0.582 nan 8.360 nan 0.000 0.500 132 G N 0.622 109.131 108.800 -0.485 0.000 2.575 132 G HA2 0.026 3.986 3.960 0.000 0.000 0.267 132 G HA3 0.026 3.986 3.960 0.000 0.000 0.267 132 G C 0.651 175.193 174.900 -0.597 0.000 1.264 132 G CA 0.901 45.298 45.100 -1.170 0.000 0.935 132 G HN 1.323 nan 8.290 nan 0.000 0.568 133 G N -2.513 105.937 108.800 -0.584 0.000 2.582 133 G HA2 0.187 4.147 3.960 0.000 0.000 0.222 133 G HA3 0.187 4.147 3.960 0.000 0.000 0.222 133 G C -0.119 174.629 174.900 -0.253 0.000 1.311 133 G CA 0.428 45.361 45.100 -0.278 0.000 0.915 133 G HN 1.741 nan 8.290 nan 0.000 0.528 134 H N 0.691 119.762 119.070 0.001 0.000 2.886 134 H HA 0.453 5.009 4.556 0.000 0.000 0.329 134 H C 1.173 176.427 175.328 -0.123 0.000 1.044 134 H CA 0.722 56.748 56.048 -0.036 0.000 1.456 134 H CB 0.790 30.505 29.762 -0.079 0.000 1.464 134 H HN 0.982 nan 8.280 nan 0.000 0.573 135 A N 3.309 126.103 122.820 -0.044 0.000 2.313 135 A HA 0.252 4.572 4.320 0.000 0.000 0.261 135 A C 0.322 177.860 177.584 -0.077 0.000 1.090 135 A CA -0.401 51.572 52.037 -0.105 0.000 0.807 135 A CB 0.331 19.255 19.000 -0.126 0.000 1.055 135 A HN 0.687 nan 8.150 nan 0.000 0.492 136 T N 1.936 116.429 114.554 -0.101 0.000 2.743 136 T HA 0.311 4.661 4.350 0.000 0.000 0.292 136 T C 0.055 174.712 174.700 -0.072 0.000 0.972 136 T CA -0.079 61.975 62.100 -0.078 0.000 0.967 136 T CB 0.690 69.510 68.868 -0.081 0.000 0.926 136 T HN 0.656 nan 8.240 nan 0.000 0.459 137 Q N 3.123 122.905 119.800 -0.030 0.000 2.311 137 Q HA 0.243 4.583 4.340 0.000 0.000 0.272 137 Q C 0.304 176.281 176.000 -0.039 0.000 1.012 137 Q CA -0.019 55.783 55.803 -0.003 0.000 0.891 137 Q CB 0.484 29.262 28.738 0.067 0.000 1.201 137 Q HN 0.702 nan 8.270 nan 0.000 0.391 138 L N 2.079 123.244 121.223 -0.098 0.000 2.547 138 L HA 0.482 4.822 4.340 0.000 0.000 0.218 138 L C 0.128 176.916 176.870 -0.137 0.000 1.048 138 L CA 0.122 54.842 54.840 -0.200 0.000 0.859 138 L CB 0.678 42.425 42.059 -0.521 0.000 1.128 138 L HN 0.630 nan 8.230 nan 0.000 0.483 139 A N -0.647 122.134 122.820 -0.065 0.000 2.594 139 A HA 0.529 4.849 4.320 0.000 0.000 0.296 139 A C 0.003 177.667 177.584 0.133 0.000 1.061 139 A CA 0.269 52.342 52.037 0.059 0.000 0.689 139 A CB 0.940 20.043 19.000 0.172 0.000 1.280 139 A HN 0.098 nan 8.150 nan 0.000 0.406 140 T N -2.444 112.003 114.554 -0.177 0.000 3.087 140 T HA 0.528 4.878 4.350 0.000 0.000 0.283 140 T C 0.415 174.282 174.700 -1.388 0.000 0.956 140 T CA 0.845 62.597 62.100 -0.581 0.000 0.894 140 T CB -0.679 67.961 68.868 -0.379 0.000 1.160 140 T HN 2.150 nan 8.240 nan 0.000 0.532 141 S N -0.336 114.534 115.700 -1.384 0.000 2.643 141 S HA 0.781 5.251 4.470 0.000 0.000 0.270 141 S C -1.822 172.426 174.600 -0.586 0.000 1.166 141 S CA -0.546 56.899 58.200 -1.257 0.000 0.815 141 S CB 1.869 64.733 63.200 -0.559 0.000 1.139 141 S HN 0.705 nan 8.310 nan 0.000 0.472 142 V N 0.680 120.478 119.914 -0.194 0.000 2.888 142 V HA 0.597 4.717 4.120 0.000 0.000 0.309 142 V C -1.247 174.852 176.094 0.009 0.000 1.114 142 V CA -0.174 62.151 62.300 0.042 0.000 0.940 142 V CB 1.615 33.568 31.823 0.216 0.000 1.021 142 V HN 1.127 nan 8.190 nan 0.000 0.426 143 D N 4.140 124.547 120.400 0.013 0.000 2.837 143 D HA -0.156 4.484 4.640 0.000 0.000 0.230 143 D C 1.103 177.393 176.300 -0.015 0.000 1.152 143 D CA 2.329 56.332 54.000 0.005 0.000 0.736 143 D CB -1.252 39.557 40.800 0.015 0.000 1.084 143 D HN 1.820 nan 8.370 nan 0.000 0.429 144 G N -2.019 106.759 108.800 -0.038 0.000 2.155 144 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 144 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 144 G C 0.307 175.169 174.900 -0.064 0.000 0.983 144 G CA 0.359 45.428 45.100 -0.052 0.000 0.676 144 G HN 0.743 nan 8.290 nan 0.000 0.528 145 V N 1.594 121.466 119.914 -0.069 0.000 2.334 145 V HA 0.422 4.542 4.120 0.000 0.000 0.281 145 V C -1.707 174.309 176.094 -0.129 0.000 1.016 145 V CA -1.797 60.465 62.300 -0.064 0.000 0.832 145 V CB 1.748 33.562 31.823 -0.014 0.000 0.999 145 V HN 0.070 nan 8.190 nan 0.000 0.439 146 P HA 0.084 nan 4.420 nan 0.000 0.267 146 P C -0.454 176.772 177.300 -0.123 0.000 1.200 146 P CA -0.012 62.934 63.100 -0.256 0.000 0.772 146 P CB 0.239 31.848 31.700 -0.152 0.000 0.855 147 F N 2.182 122.062 119.950 -0.117 0.000 2.459 147 F HA 0.174 4.701 4.527 0.000 0.000 0.346 147 F C 1.686 177.523 175.800 0.062 0.000 1.128 147 F CA 0.182 58.174 58.000 -0.014 0.000 1.268 147 F CB 0.102 39.118 39.000 0.027 0.000 1.161 147 F HN 0.244 nan 8.300 nan 0.000 0.583 148 K N 0.982 121.578 120.400 0.326 0.000 2.367 148 K HA 0.032 4.352 4.320 0.000 0.000 0.198 148 K C -0.465 176.282 176.600 0.244 0.000 1.132 148 K CA 0.608 57.032 56.287 0.229 0.000 0.941 148 K CB 0.568 33.156 32.500 0.147 0.000 1.052 148 K HN 0.680 nan 8.250 nan 0.000 0.507 149 W N 2.459 123.784 121.300 0.041 0.000 1.982 149 W HA 0.346 5.006 4.660 0.000 0.000 0.299 149 W C -1.447 175.073 176.519 0.002 0.000 1.011 149 W CA -1.462 55.855 57.345 -0.047 0.000 1.324 149 W CB -0.370 29.033 29.460 -0.095 0.000 1.372 149 W HN -0.210 nan 8.180 nan 0.000 0.323 150 L N 4.354 125.774 121.223 0.328 0.000 2.453 150 L HA -0.021 4.319 4.340 0.000 0.000 0.272 150 L C 0.513 177.524 176.870 0.235 0.000 1.182 150 L CA 0.635 55.592 54.840 0.195 0.000 0.858 150 L CB 0.592 42.723 42.059 0.120 0.000 1.120 150 L HN 0.418 nan 8.230 nan 0.000 0.474 151 Y N 2.266 122.556 120.300 -0.017 0.000 2.784 151 Y HA 0.424 4.975 4.550 0.000 0.000 0.267 151 Y C 0.587 176.499 175.900 0.020 0.000 1.117 151 Y CA 0.222 58.263 58.100 -0.099 0.000 1.231 151 Y CB 0.863 39.080 38.460 -0.405 0.000 1.441 151 Y HN 0.570 nan 8.280 nan 0.000 0.469 152 A N 0.347 123.276 122.820 0.182 0.000 2.413 152 A HA 0.736 5.056 4.320 0.000 0.000 0.307 152 A C -1.900 175.781 177.584 0.162 0.000 1.087 152 A CA -0.497 51.627 52.037 0.145 0.000 0.750 152 A CB 1.742 20.842 19.000 0.166 0.000 1.296 152 A HN 0.100 nan 8.150 nan 0.000 0.423 153 V N 0.400 120.395 119.914 0.135 0.000 3.012 153 V HA 0.863 4.983 4.120 0.000 0.000 0.307 153 V C -0.877 175.295 176.094 0.130 0.000 1.166 153 V CA 0.356 62.744 62.300 0.147 0.000 0.974 153 V CB 2.369 34.236 31.823 0.074 0.000 1.040 153 V HN 1.438 nan 8.190 nan 0.000 0.428 154 T N 4.096 118.738 114.554 0.147 0.000 2.982 154 T HA 0.610 4.960 4.350 0.000 0.000 0.321 154 T C -1.670 173.096 174.700 0.111 0.000 1.229 154 T CA -0.262 61.921 62.100 0.139 0.000 1.044 154 T CB 1.522 70.491 68.868 0.168 0.000 1.184 154 T HN 0.668 nan 8.240 nan 0.000 0.477 155 V N 4.325 124.277 119.914 0.065 0.000 2.394 155 V HA 0.404 4.524 4.120 0.000 0.000 0.282 155 V C 0.107 176.255 176.094 0.089 0.000 1.031 155 V CA -0.763 61.538 62.300 0.003 0.000 0.881 155 V CB 1.562 33.378 31.823 -0.012 0.000 0.982 155 V HN 0.874 nan 8.190 nan 0.000 0.451 156 D N 4.136 124.606 120.400 0.117 0.000 2.336 156 D HA 0.113 4.754 4.640 0.000 0.000 0.249 156 D C 1.135 177.478 176.300 0.072 0.000 1.213 156 D CA -0.136 53.941 54.000 0.128 0.000 0.870 156 D CB 1.400 42.332 40.800 0.220 0.000 1.076 156 D HN 0.458 nan 8.370 nan 0.000 0.483 157 Q N 3.377 123.215 119.800 0.063 0.000 2.234 157 Q HA -0.186 4.155 4.340 0.000 0.000 0.206 157 Q C 1.752 177.781 176.000 0.047 0.000 0.980 157 Q CA 0.902 56.740 55.803 0.058 0.000 0.869 157 Q CB -0.062 28.709 28.738 0.056 0.000 0.912 157 Q HN 0.597 nan 8.270 nan 0.000 0.436 158 R N 0.660 121.184 120.500 0.041 0.000 2.075 158 R HA -0.081 4.259 4.340 0.000 0.000 0.226 158 R C 1.905 178.228 176.300 0.039 0.000 1.114 158 R CA 1.798 57.919 56.100 0.035 0.000 0.972 158 R CB 0.110 30.426 30.300 0.027 0.000 0.869 158 R HN 0.359 nan 8.270 nan 0.000 0.437 159 T N -4.634 109.948 114.554 0.047 0.000 2.990 159 T HA 0.263 4.613 4.350 0.000 0.000 0.249 159 T C 1.389 176.100 174.700 0.018 0.000 1.039 159 T CA 0.520 62.643 62.100 0.038 0.000 1.036 159 T CB 0.825 69.727 68.868 0.057 0.000 0.994 159 T HN 0.399 nan 8.240 nan 0.000 0.489 160 G N 1.832 110.642 108.800 0.017 0.000 2.234 160 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 160 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 160 G C 0.157 175.006 174.900 -0.085 0.000 0.987 160 G CA 0.126 45.222 45.100 -0.007 0.000 0.625 160 G HN 0.677 nan 8.290 nan 0.000 0.532 161 I N 1.194 121.703 120.570 -0.101 0.000 2.752 161 I HA 0.254 4.424 4.170 0.000 0.000 0.287 161 I C 0.799 176.695 176.117 -0.369 0.000 1.188 161 I CA -0.039 61.113 61.300 -0.247 0.000 1.427 161 I CB 0.978 38.825 38.000 -0.256 0.000 1.365 161 I HN -0.080 nan 8.210 nan 0.000 0.585 162 V N 6.997 126.649 119.914 -0.438 0.000 2.435 162 V HA 0.333 4.453 4.120 0.000 0.000 0.290 162 V C -0.753 175.120 176.094 -0.368 0.000 1.030 162 V CA -0.589 61.497 62.300 -0.356 0.000 0.881 162 V CB 1.298 32.909 31.823 -0.352 0.000 0.983 162 V HN 0.381 nan 8.190 nan 0.000 0.445 163 Y N 5.277 125.651 120.300 0.124 0.000 2.393 163 Y HA 0.795 5.345 4.550 0.000 0.000 0.341 163 Y C -0.124 175.917 175.900 0.236 0.000 0.988 163 Y CA -0.859 57.322 58.100 0.135 0.000 1.078 163 Y CB 1.817 40.291 38.460 0.022 0.000 1.203 163 Y HN 0.696 nan 8.280 nan 0.000 0.453 164 F N -1.527 118.462 119.950 0.065 0.000 2.745 164 F HA 0.844 5.371 4.527 0.000 0.000 0.316 164 F C -1.130 174.639 175.800 -0.052 0.000 1.155 164 F CA -1.087 56.910 58.000 -0.006 0.000 0.937 164 F CB 1.864 40.825 39.000 -0.065 0.000 1.361 164 F HN 0.251 nan 8.300 nan 0.000 0.472 165 T N 0.473 115.051 114.554 0.040 0.000 2.886 165 T HA 0.363 4.714 4.350 0.000 0.000 0.292 165 T C -2.129 172.541 174.700 -0.049 0.000 1.012 165 T CA -0.353 61.693 62.100 -0.090 0.000 0.982 165 T CB 1.510 70.367 68.868 -0.019 0.000 1.018 165 T HN 0.740 nan 8.240 nan 0.000 0.451 166 D N 1.975 122.298 120.400 -0.130 0.000 2.308 166 D HA 0.310 4.950 4.640 0.000 0.000 0.242 166 D C 1.325 177.571 176.300 -0.090 0.000 1.059 166 D CA -0.615 53.343 54.000 -0.070 0.000 0.830 166 D CB 1.737 42.502 40.800 -0.059 0.000 1.161 166 D HN 0.284 nan 8.370 nan 0.000 0.494 167 V N 1.715 121.541 119.914 -0.146 0.000 3.041 167 V HA 0.203 4.323 4.120 0.000 0.000 0.260 167 V C 0.564 176.604 176.094 -0.089 0.000 1.105 167 V CA 1.083 63.230 62.300 -0.255 0.000 1.125 167 V CB -0.198 31.231 31.823 -0.658 0.000 0.730 167 V HN 0.372 nan 8.190 nan 0.000 0.479 168 S N -0.964 114.754 115.700 0.030 0.000 2.537 168 S HA 0.458 4.928 4.470 0.000 0.000 0.271 168 S C 0.531 175.178 174.600 0.078 0.000 1.148 168 S CA 0.192 58.438 58.200 0.077 0.000 0.868 168 S CB 1.770 65.072 63.200 0.170 0.000 1.115 168 S HN 0.698 nan 8.310 nan 0.000 0.461 169 T N 1.742 116.314 114.554 0.030 0.000 3.100 169 T HA 0.312 4.662 4.350 0.000 0.000 0.253 169 T C 1.355 176.018 174.700 -0.061 0.000 1.118 169 T CA 0.249 62.358 62.100 0.015 0.000 1.058 169 T CB -0.195 68.674 68.868 0.001 0.000 0.953 169 T HN 0.465 nan 8.240 nan 0.000 0.515 170 L N -1.663 119.463 121.223 -0.162 0.000 2.526 170 L HA 0.431 4.772 4.340 0.000 0.000 0.210 170 L C -0.240 176.351 176.870 -0.465 0.000 1.048 170 L CA -0.114 54.462 54.840 -0.440 0.000 0.852 170 L CB 0.579 42.121 42.059 -0.860 0.000 1.128 170 L HN 0.194 nan 8.230 nan 0.000 0.482 171 Y N 0.425 120.786 120.300 0.101 0.000 2.429 171 Y HA 0.368 4.918 4.550 0.000 0.000 0.342 171 Y C -0.165 175.816 175.900 0.135 0.000 1.004 171 Y CA -1.932 56.233 58.100 0.107 0.000 1.075 171 Y CB 0.961 39.492 38.460 0.119 0.000 1.214 171 Y HN 0.059 nan 8.280 nan 0.000 0.455 172 D N -0.954 119.544 120.400 0.163 0.000 2.588 172 D HA 0.135 4.776 4.640 0.000 0.000 0.268 172 D C 0.571 176.550 176.300 -0.536 0.000 1.176 172 D CA -0.447 53.451 54.000 -0.170 0.000 1.080 172 D CB 0.296 40.933 40.800 -0.272 0.000 1.186 172 D HN 0.421 nan 8.370 nan 0.000 0.619 173 D N -0.985 118.712 120.400 -1.173 0.000 2.263 173 D HA -0.218 4.422 4.640 0.000 0.000 0.193 173 D C 1.481 177.547 176.300 -0.390 0.000 1.013 173 D CA 1.319 54.667 54.000 -1.087 0.000 0.892 173 D CB 0.091 40.666 40.800 -0.374 0.000 0.909 173 D HN 0.376 nan 8.370 nan 0.000 0.449 174 R N -1.396 119.013 120.500 -0.152 0.000 2.334 174 R HA 0.250 4.591 4.340 0.000 0.000 0.216 174 R C 1.318 177.626 176.300 0.012 0.000 0.905 174 R CA 0.432 56.522 56.100 -0.016 0.000 1.064 174 R CB 0.781 31.104 30.300 0.038 0.000 1.046 174 R HN -0.025 nan 8.270 nan 0.000 0.508 175 G N 0.346 109.156 108.800 0.017 0.000 4.222 175 G HA2 0.152 4.112 3.960 0.000 0.000 0.301 175 G HA3 0.152 4.112 3.960 0.000 0.000 0.301 175 G C 0.878 175.778 174.900 0.000 0.000 1.171 175 G CA -0.317 44.793 45.100 0.017 0.000 0.937 175 G HN -0.037 nan 8.290 nan 0.000 0.557 176 V N 0.189 120.149 119.914 0.077 0.000 2.392 176 V HA -0.250 3.870 4.120 0.000 0.000 0.249 176 V C 2.921 179.013 176.094 -0.004 0.000 1.059 176 V CA 2.274 64.636 62.300 0.102 0.000 1.051 176 V CB -0.092 31.813 31.823 0.137 0.000 0.658 176 V HN 0.489 nan 8.190 nan 0.000 0.455 177 Q N 0.048 119.838 119.800 -0.016 0.000 2.050 177 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 177 Q C 2.199 178.136 176.000 -0.106 0.000 0.980 177 Q CA 1.883 57.673 55.803 -0.022 0.000 0.840 177 Q CB -0.352 28.391 28.738 0.010 0.000 0.898 177 Q HN 0.654 nan 8.270 nan 0.000 0.424 178 Q N -0.224 119.429 119.800 -0.246 0.000 2.084 178 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 178 Q C 2.040 177.747 176.000 -0.488 0.000 0.978 178 Q CA 1.514 57.028 55.803 -0.482 0.000 0.844 178 Q CB -0.224 27.919 28.738 -0.991 0.000 0.898 178 Q HN 0.447 nan 8.270 nan 0.000 0.426 179 I N -0.418 119.918 120.570 -0.390 0.000 2.163 179 I HA -0.313 3.857 4.170 0.000 0.000 0.243 179 I C 1.900 177.990 176.117 -0.045 0.000 1.085 179 I CA 0.962 62.191 61.300 -0.119 0.000 1.347 179 I CB -0.261 37.736 38.000 -0.005 0.000 1.044 179 I HN 0.317 nan 8.210 nan 0.000 0.408 180 M N -0.116 119.456 119.600 -0.048 0.000 2.067 180 M HA -0.197 4.284 4.480 0.000 0.000 0.260 180 M C 1.953 178.261 176.300 0.012 0.000 1.069 180 M CA 1.766 57.063 55.300 -0.005 0.000 1.117 180 M CB -1.436 31.167 32.600 0.004 0.000 1.334 180 M HN 0.175 nan 8.290 nan 0.000 0.407 181 D N 0.472 120.868 120.400 -0.006 0.000 2.123 181 D HA -0.120 4.520 4.640 0.000 0.000 0.196 181 D C 1.978 178.296 176.300 0.030 0.000 0.992 181 D CA 2.187 56.195 54.000 0.013 0.000 0.833 181 D CB -0.425 40.373 40.800 -0.004 0.000 0.954 181 D HN 0.489 nan 8.370 nan 0.000 0.455 182 T N -2.878 111.692 114.554 0.026 0.000 3.129 182 T HA 0.089 4.440 4.350 0.000 0.000 0.251 182 T C 0.886 175.649 174.700 0.104 0.000 1.117 182 T CA 0.654 62.799 62.100 0.074 0.000 1.034 182 T CB 0.028 68.969 68.868 0.121 0.000 0.968 182 T HN -0.012 nan 8.240 nan 0.000 0.526 183 S N 1.398 117.160 115.700 0.104 0.000 3.631 183 S HA -0.184 4.286 4.470 0.000 0.000 0.366 183 S C -0.143 174.603 174.600 0.244 0.000 0.993 183 S CA 0.513 58.818 58.200 0.176 0.000 1.167 183 S CB -2.380 60.943 63.200 0.206 0.000 0.909 183 S HN 0.906 nan 8.310 nan 0.000 0.478 184 D N 1.541 122.054 120.400 0.189 0.000 2.586 184 D HA 0.072 4.712 4.640 0.000 0.000 0.234 184 D C 0.323 176.747 176.300 0.207 0.000 1.132 184 D CA 1.010 55.133 54.000 0.205 0.000 0.860 184 D CB 0.371 41.327 40.800 0.260 0.000 1.159 184 D HN 0.482 nan 8.370 nan 0.000 0.490 185 K N 2.444 122.915 120.400 0.119 0.000 3.022 185 K HA 0.163 4.483 4.320 0.000 0.000 0.178 185 K C -0.035 176.577 176.600 0.020 0.000 1.089 185 K CA -0.252 56.067 56.287 0.053 0.000 0.916 185 K CB 0.077 32.494 32.500 -0.137 0.000 1.159 185 K HN 0.488 nan 8.250 nan 0.000 0.592 186 T N -2.865 111.712 114.554 0.038 0.000 3.231 186 T HA 0.253 4.603 4.350 0.000 0.000 0.292 186 T C 0.767 175.471 174.700 0.006 0.000 1.001 186 T CA -0.527 61.583 62.100 0.016 0.000 0.920 186 T CB 0.765 69.642 68.868 0.015 0.000 1.140 186 T HN 0.224 nan 8.240 nan 0.000 0.525 187 G N 1.154 109.951 108.800 -0.005 0.000 2.606 187 G HA2 0.606 4.566 3.960 0.000 0.000 0.252 187 G HA3 0.606 4.566 3.960 0.000 0.000 0.252 187 G C -0.547 174.324 174.900 -0.049 0.000 1.206 187 G CA -0.825 44.252 45.100 -0.037 0.000 0.861 187 G HN 0.494 nan 8.290 nan 0.000 0.561 188 R N -0.901 119.551 120.500 -0.080 0.000 2.698 188 R HA 0.445 4.785 4.340 0.000 0.000 0.275 188 R C -1.652 174.538 176.300 -0.183 0.000 1.001 188 R CA -0.899 55.136 56.100 -0.109 0.000 0.896 188 R CB 2.222 32.474 30.300 -0.079 0.000 1.218 188 R HN 0.387 nan 8.270 nan 0.000 0.462 189 L N 4.038 125.134 121.223 -0.212 0.000 2.325 189 L HA 0.584 4.924 4.340 0.000 0.000 0.281 189 L C -1.219 175.438 176.870 -0.355 0.000 1.004 189 L CA -0.371 54.299 54.840 -0.283 0.000 0.823 189 L CB 1.332 43.242 42.059 -0.249 0.000 1.236 189 L HN 0.472 nan 8.230 nan 0.000 0.415 190 I N 3.910 124.147 120.570 -0.554 0.000 2.785 190 I HA 0.521 4.691 4.170 0.000 0.000 0.302 190 I C -0.626 175.186 176.117 -0.508 0.000 1.069 190 I CA -0.799 60.135 61.300 -0.609 0.000 1.045 190 I CB 1.869 39.257 38.000 -1.020 0.000 1.236 190 I HN 0.661 nan 8.210 nan 0.000 0.429 191 K N 3.115 123.406 120.400 -0.182 0.000 2.259 191 K HA 0.580 4.901 4.320 0.000 0.000 0.249 191 K C -1.997 174.708 176.600 0.174 0.000 0.942 191 K CA -0.737 55.511 56.287 -0.065 0.000 0.816 191 K CB 2.629 35.026 32.500 -0.172 0.000 1.155 191 K HN 0.559 nan 8.250 nan 0.000 0.428 192 Y N 1.596 121.936 120.300 0.067 0.000 2.350 192 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 192 Y C -1.473 174.372 175.900 -0.091 0.000 0.961 192 Y CA -0.872 57.262 58.100 0.057 0.000 1.100 192 Y CB 1.849 40.366 38.460 0.096 0.000 1.179 192 Y HN 0.812 nan 8.280 nan 0.000 0.454 193 D N 8.514 128.500 120.400 -0.691 0.000 2.460 193 D HA 0.326 4.966 4.640 0.000 0.000 0.232 193 D C -2.159 173.747 176.300 -0.656 0.000 1.079 193 D CA -2.529 51.162 54.000 -0.515 0.000 0.864 193 D CB 2.059 42.685 40.800 -0.290 0.000 1.048 193 D HN 0.347 nan 8.370 nan 0.000 0.523 194 P HA -0.174 nan 4.420 nan 0.000 0.218 194 P C 1.401 178.652 177.300 -0.082 0.000 1.146 194 P CA 1.137 64.173 63.100 -0.107 0.000 0.813 194 P CB 0.259 32.027 31.700 0.114 0.000 0.778 195 S N -1.580 114.062 115.700 -0.097 0.000 2.406 195 S HA -0.105 4.365 4.470 0.000 0.000 0.228 195 S C 1.800 176.363 174.600 -0.062 0.000 1.020 195 S CA 1.815 59.984 58.200 -0.053 0.000 0.965 195 S CB -1.624 61.553 63.200 -0.039 0.000 0.798 195 S HN 0.284 nan 8.310 nan 0.000 0.488 196 T N -2.042 112.445 114.554 -0.112 0.000 2.990 196 T HA 0.364 4.715 4.350 0.000 0.000 0.249 196 T C 0.570 175.211 174.700 -0.098 0.000 1.039 196 T CA 0.188 62.235 62.100 -0.088 0.000 1.036 196 T CB -0.450 68.368 68.868 -0.084 0.000 0.994 196 T HN 0.459 nan 8.240 nan 0.000 0.489 197 K N 0.812 121.089 120.400 -0.204 0.000 3.281 197 K HA -0.146 4.174 4.320 0.000 0.000 0.295 197 K C -0.513 176.051 176.600 -0.060 0.000 1.233 197 K CA 0.754 56.955 56.287 -0.143 0.000 0.866 197 K CB -1.715 30.829 32.500 0.073 0.000 1.265 197 K HN 0.611 nan 8.250 nan 0.000 0.482 198 E N 0.525 120.622 120.200 -0.172 0.000 2.204 198 E HA 0.269 4.619 4.350 0.000 0.000 0.276 198 E C -0.402 176.209 176.600 0.018 0.000 0.974 198 E CA -0.556 55.828 56.400 -0.027 0.000 0.815 198 E CB 1.477 31.154 29.700 -0.038 0.000 1.119 198 E HN 0.019 nan 8.360 nan 0.000 0.393 199 T N 1.800 116.454 114.554 0.166 0.000 2.829 199 T HA 0.429 4.779 4.350 0.000 0.000 0.282 199 T C -0.503 174.279 174.700 0.137 0.000 0.990 199 T CA -0.606 61.645 62.100 0.251 0.000 1.028 199 T CB 1.376 70.468 68.868 0.373 0.000 0.951 199 T HN 0.291 nan 8.240 nan 0.000 0.460 200 T N 3.139 117.755 114.554 0.102 0.000 2.879 200 T HA 0.422 4.772 4.350 0.000 0.000 0.290 200 T C -0.626 174.079 174.700 0.009 0.000 0.993 200 T CA -0.666 61.464 62.100 0.049 0.000 0.975 200 T CB 1.387 70.274 68.868 0.032 0.000 0.981 200 T HN 0.419 nan 8.240 nan 0.000 0.439 201 L N 4.401 125.627 121.223 0.006 0.000 2.410 201 L HA 0.381 4.721 4.340 0.000 0.000 0.273 201 L C 0.421 177.250 176.870 -0.067 0.000 1.152 201 L CA 0.273 55.090 54.840 -0.038 0.000 0.855 201 L CB 0.053 42.108 42.059 -0.007 0.000 1.129 201 L HN 0.738 nan 8.230 nan 0.000 0.463 202 L N 4.508 125.631 121.223 -0.166 0.000 2.347 202 L HA 0.283 4.624 4.340 0.000 0.000 0.196 202 L C -0.038 176.709 176.870 -0.204 0.000 1.072 202 L CA 0.145 54.810 54.840 -0.291 0.000 0.817 202 L CB -0.074 41.584 42.059 -0.667 0.000 1.029 202 L HN 0.430 nan 8.230 nan 0.000 0.478 203 L N 0.168 121.276 121.223 -0.192 0.000 2.409 203 L HA 0.427 4.768 4.340 0.000 0.000 0.262 203 L C -0.867 175.960 176.870 -0.071 0.000 0.992 203 L CA -0.606 54.183 54.840 -0.085 0.000 0.817 203 L CB 2.443 44.458 42.059 -0.073 0.000 1.350 203 L HN 0.068 nan 8.230 nan 0.000 0.411 204 K N -0.005 120.376 120.400 -0.033 0.000 2.349 204 K HA 0.583 4.903 4.320 0.000 0.000 0.243 204 K C -0.580 176.007 176.600 -0.022 0.000 1.058 204 K CA -0.699 55.571 56.287 -0.028 0.000 0.871 204 K CB 1.716 34.208 32.500 -0.014 0.000 1.337 204 K HN 0.561 nan 8.250 nan 0.000 0.469 205 E N 0.498 120.686 120.200 -0.020 0.000 2.476 205 E HA -0.187 4.163 4.350 0.000 0.000 0.251 205 E C -0.724 175.859 176.600 -0.028 0.000 1.130 205 E CA 0.330 56.715 56.400 -0.024 0.000 0.736 205 E CB -1.496 28.187 29.700 -0.027 0.000 1.298 205 E HN 0.376 nan 8.360 nan 0.000 0.400 206 L N 0.459 121.669 121.223 -0.021 0.000 2.417 206 L HA 0.212 4.552 4.340 0.000 0.000 0.268 206 L C 0.987 177.886 176.870 0.048 0.000 1.158 206 L CA -0.425 54.412 54.840 -0.006 0.000 0.819 206 L CB 0.282 42.321 42.059 -0.033 0.000 1.112 206 L HN 0.127 nan 8.230 nan 0.000 0.458 207 H N 2.754 121.787 119.070 -0.061 0.000 2.820 207 H HA 0.230 4.786 4.556 0.000 0.000 0.248 207 H C -0.525 174.758 175.328 -0.075 0.000 1.714 207 H CA -0.722 55.290 56.048 -0.060 0.000 1.334 207 H CB -0.474 29.249 29.762 -0.065 0.000 1.693 207 H HN 0.341 nan 8.280 nan 0.000 0.548 208 V N 4.305 124.224 119.914 0.008 0.000 6.177 208 V HA -0.175 3.945 4.120 0.000 0.000 0.277 208 V C -2.270 173.701 176.094 -0.204 0.000 0.580 208 V CA 0.263 62.473 62.300 -0.150 0.000 0.697 208 V CB -1.206 30.507 31.823 -0.183 0.000 0.575 208 V HN 0.700 nan 8.190 nan 0.000 0.569 209 P HA 0.228 nan 4.420 nan 0.000 0.249 209 P C 1.205 178.347 177.300 -0.263 0.000 1.737 209 P CA 0.859 63.854 63.100 -0.174 0.000 1.128 209 P CB 0.610 32.233 31.700 -0.128 0.000 1.942 210 G N 1.636 110.235 108.800 -0.336 0.000 2.848 210 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 210 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 210 G C 0.619 175.494 174.900 -0.042 0.000 1.152 210 G CA -0.089 44.747 45.100 -0.440 0.000 0.789 210 G HN 0.592 nan 8.290 nan 0.000 0.531 211 G N -1.398 107.400 108.800 -0.003 0.000 2.719 211 G HA2 0.729 4.689 3.960 0.000 0.000 0.298 211 G HA3 0.729 4.689 3.960 0.000 0.000 0.298 211 G C -1.376 173.553 174.900 0.048 0.000 1.411 211 G CA 0.101 45.242 45.100 0.069 0.000 0.991 211 G HN 0.782 nan 8.290 nan 0.000 0.509 212 A N 0.985 123.850 122.820 0.076 0.000 2.517 212 A HA 0.891 5.211 4.320 0.000 0.000 0.297 212 A C -1.196 176.437 177.584 0.082 0.000 1.050 212 A CA -0.587 51.481 52.037 0.052 0.000 0.694 212 A CB 2.421 21.447 19.000 0.043 0.000 1.277 212 A HN 1.032 nan 8.150 nan 0.000 0.400 213 E N 0.600 120.831 120.200 0.050 0.000 2.363 213 E HA 0.505 4.855 4.350 0.000 0.000 0.281 213 E C -1.935 174.674 176.600 0.015 0.000 0.953 213 E CA -0.389 56.066 56.400 0.092 0.000 0.778 213 E CB 2.060 31.881 29.700 0.202 0.000 1.220 213 E HN 1.224 nan 8.360 nan 0.000 0.431 214 V N 3.393 123.305 119.914 -0.004 0.000 2.716 214 V HA 0.690 4.810 4.120 0.000 0.000 0.304 214 V C -0.086 175.931 176.094 -0.130 0.000 1.053 214 V CA 0.297 62.492 62.300 -0.175 0.000 0.984 214 V CB 1.640 33.340 31.823 -0.205 0.000 1.021 214 V HN 0.881 nan 8.190 nan 0.000 0.467 215 S N 5.032 120.455 115.700 -0.462 0.000 2.593 215 S HA 0.424 4.894 4.470 0.000 0.000 0.269 215 S C 1.279 175.708 174.600 -0.285 0.000 1.334 215 S CA 0.157 58.031 58.200 -0.543 0.000 1.015 215 S CB 1.337 63.591 63.200 -1.576 0.000 0.912 215 S HN 1.555 nan 8.310 nan 0.000 0.541 216 A N 1.402 124.086 122.820 -0.227 0.000 1.972 216 A HA -0.080 4.240 4.320 0.000 0.000 0.219 216 A C 1.619 179.133 177.584 -0.118 0.000 1.169 216 A CA 1.631 53.574 52.037 -0.156 0.000 0.635 216 A CB -0.972 17.928 19.000 -0.166 0.000 0.810 216 A HN 0.984 nan 8.150 nan 0.000 0.446 217 D N -2.254 118.068 120.400 -0.131 0.000 2.328 217 D HA 0.163 4.803 4.640 0.000 0.000 0.221 217 D C 0.524 176.786 176.300 -0.064 0.000 1.072 217 D CA 0.794 54.753 54.000 -0.067 0.000 0.850 217 D CB -0.292 40.497 40.800 -0.020 0.000 0.922 217 D HN 0.173 nan 8.370 nan 0.000 0.516 218 S N -1.582 114.041 115.700 -0.129 0.000 3.084 218 S HA -0.256 4.214 4.470 0.000 0.000 0.277 218 S C 1.372 175.939 174.600 -0.055 0.000 1.295 218 S CA 0.957 59.107 58.200 -0.085 0.000 1.170 218 S CB -2.242 60.962 63.200 0.007 0.000 1.412 218 S HN 0.622 nan 8.310 nan 0.000 0.669 219 S N 0.459 116.118 115.700 -0.068 0.000 2.461 219 S HA 0.376 4.847 4.470 0.000 0.000 0.228 219 S C 0.395 175.108 174.600 0.188 0.000 1.005 219 S CA 0.516 58.798 58.200 0.138 0.000 0.942 219 S CB -0.434 62.946 63.200 0.300 0.000 0.776 219 S HN 1.045 nan 8.310 nan 0.000 0.514 220 F N -0.994 118.910 119.950 -0.078 0.000 2.668 220 F HA 0.826 5.354 4.527 0.000 0.000 0.309 220 F C -1.511 174.142 175.800 -0.244 0.000 1.117 220 F CA -1.747 56.105 58.000 -0.246 0.000 0.951 220 F CB 1.246 39.869 39.000 -0.629 0.000 1.323 220 F HN -0.179 nan 8.300 nan 0.000 0.451 221 V N 2.784 122.711 119.914 0.022 0.000 2.628 221 V HA 0.562 4.683 4.120 0.000 0.000 0.306 221 V C -0.273 175.829 176.094 0.012 0.000 1.045 221 V CA -0.844 61.389 62.300 -0.113 0.000 0.905 221 V CB 1.687 33.296 31.823 -0.357 0.000 0.997 221 V HN 0.782 nan 8.190 nan 0.000 0.436 222 L N 3.955 125.153 121.223 -0.041 0.000 2.334 222 L HA 0.758 5.098 4.340 0.000 0.000 0.275 222 L C -0.453 176.379 176.870 -0.063 0.000 1.036 222 L CA -0.783 54.004 54.840 -0.088 0.000 0.807 222 L CB 1.879 43.828 42.059 -0.183 0.000 1.231 222 L HN 0.475 nan 8.230 nan 0.000 0.438 223 V N 2.106 121.983 119.914 -0.062 0.000 2.588 223 V HA 0.769 4.889 4.120 0.000 0.000 0.304 223 V C -0.267 175.799 176.094 -0.046 0.000 1.042 223 V CA -0.411 61.860 62.300 -0.048 0.000 0.877 223 V CB 1.867 33.653 31.823 -0.062 0.000 0.996 223 V HN 0.852 nan 8.190 nan 0.000 0.425 224 A N 5.139 127.943 122.820 -0.026 0.000 2.328 224 A HA 0.669 4.989 4.320 0.000 0.000 0.284 224 A C -0.064 177.490 177.584 -0.050 0.000 1.160 224 A CA -0.370 51.648 52.037 -0.031 0.000 0.818 224 A CB 0.245 19.250 19.000 0.009 0.000 1.087 224 A HN 0.888 nan 8.150 nan 0.000 0.504 225 E N 2.397 122.560 120.200 -0.062 0.000 2.073 225 E HA 0.214 4.564 4.350 0.000 0.000 0.269 225 E C -0.229 176.300 176.600 -0.118 0.000 0.917 225 E CA -0.395 55.965 56.400 -0.066 0.000 0.757 225 E CB 0.899 30.580 29.700 -0.031 0.000 1.111 225 E HN 0.706 nan 8.360 nan 0.000 0.410 226 F N 3.488 123.272 119.950 -0.277 0.000 2.095 226 F HA -0.196 4.331 4.527 0.000 0.000 0.298 226 F C 1.379 176.865 175.800 -0.524 0.000 1.104 226 F CA 1.640 59.441 58.000 -0.333 0.000 1.232 226 F CB 0.197 39.001 39.000 -0.326 0.000 0.987 226 F HN 0.417 nan 8.300 nan 0.000 0.475 227 L N -1.153 119.769 121.223 -0.503 0.000 2.558 227 L HA 0.006 4.347 4.340 0.000 0.000 0.225 227 L C 1.698 178.107 176.870 -0.768 0.000 1.128 227 L CA 0.472 54.818 54.840 -0.822 0.000 0.868 227 L CB -0.304 41.111 42.059 -1.073 0.000 1.006 227 L HN 0.021 nan 8.230 nan 0.000 0.454 228 S N -2.214 113.218 115.700 -0.447 0.000 2.540 228 S HA 0.080 4.550 4.470 0.000 0.000 0.218 228 S C 0.004 174.531 174.600 -0.123 0.000 0.977 228 S CA -0.352 57.775 58.200 -0.122 0.000 0.918 228 S CB -0.060 63.190 63.200 0.084 0.000 0.806 228 S HN 0.483 nan 8.310 nan 0.000 0.496 229 H N 1.881 120.851 119.070 -0.166 0.000 2.756 229 H HA -0.168 4.388 4.556 0.000 0.000 0.315 229 H C 0.096 175.343 175.328 -0.135 0.000 1.210 229 H CA 1.043 56.985 56.048 -0.177 0.000 1.150 229 H CB -1.740 27.922 29.762 -0.167 0.000 1.463 229 H HN 0.617 nan 8.280 nan 0.000 0.427 230 Q N -0.601 119.158 119.800 -0.068 0.000 2.418 230 Q HA 0.592 4.933 4.340 0.000 0.000 0.282 230 Q C -1.364 174.564 176.000 -0.121 0.000 1.044 230 Q CA -1.303 54.448 55.803 -0.088 0.000 0.813 230 Q CB 2.297 30.998 28.738 -0.062 0.000 1.428 230 Q HN 0.135 nan 8.270 nan 0.000 0.402 231 I N 2.250 122.713 120.570 -0.178 0.000 2.339 231 I HA 0.386 4.556 4.170 0.000 0.000 0.290 231 I C -0.305 175.709 176.117 -0.171 0.000 0.994 231 I CA -0.953 60.231 61.300 -0.194 0.000 1.191 231 I CB 1.317 39.105 38.000 -0.353 0.000 1.343 231 I HN 0.508 nan 8.210 nan 0.000 0.458 232 V N 6.853 126.690 119.914 -0.128 0.000 2.427 232 V HA 0.323 4.443 4.120 0.000 0.000 0.286 232 V C 0.379 176.381 176.094 -0.153 0.000 1.034 232 V CA -0.866 61.365 62.300 -0.114 0.000 0.893 232 V CB 2.042 33.831 31.823 -0.057 0.000 0.982 232 V HN 0.610 nan 8.190 nan 0.000 0.452 233 K N 4.050 124.314 120.400 -0.226 0.000 2.253 233 K HA 0.338 4.658 4.320 0.000 0.000 0.277 233 K C -1.487 174.970 176.600 -0.238 0.000 1.053 233 K CA -0.541 55.517 56.287 -0.381 0.000 0.892 233 K CB 0.749 32.779 32.500 -0.784 0.000 1.102 233 K HN 0.699 nan 8.250 nan 0.000 0.469 234 Y N 4.909 125.066 120.300 -0.239 0.000 2.353 234 Y HA 0.202 4.752 4.550 0.000 0.000 0.340 234 Y C -0.866 174.996 175.900 -0.063 0.000 0.972 234 Y CA -0.753 57.291 58.100 -0.093 0.000 1.157 234 Y CB 0.675 39.105 38.460 -0.051 0.000 1.157 234 Y HN 0.562 nan 8.280 nan 0.000 0.495 235 W N 8.698 129.776 121.300 -0.369 0.000 2.345 235 W HA 0.151 4.811 4.660 0.000 0.000 0.308 235 W C -0.070 176.322 176.519 -0.213 0.000 1.273 235 W CA -0.201 57.033 57.345 -0.184 0.000 1.243 235 W CB 1.123 30.483 29.460 -0.165 0.000 1.260 235 W HN 0.801 nan 8.180 nan 0.000 0.509 236 L N 2.141 123.516 121.223 0.254 0.000 2.354 236 L HA 0.063 4.403 4.340 0.000 0.000 0.212 236 L C 0.839 177.829 176.870 0.199 0.000 1.091 236 L CA 0.950 55.927 54.840 0.229 0.000 0.828 236 L CB -0.149 42.031 42.059 0.202 0.000 0.973 236 L HN 0.152 nan 8.230 nan 0.000 0.461 237 E N -0.509 119.843 120.200 0.254 0.000 2.369 237 E HA 0.643 4.993 4.350 0.000 0.000 0.270 237 E C -0.201 176.470 176.600 0.119 0.000 0.909 237 E CA 0.129 56.630 56.400 0.168 0.000 0.775 237 E CB 2.189 31.982 29.700 0.154 0.000 1.270 237 E HN 0.076 nan 8.360 nan 0.000 0.445 238 G N 1.518 110.330 108.800 0.020 0.000 2.610 238 G HA2 -0.156 3.804 3.960 0.000 0.000 0.304 238 G HA3 -0.156 3.804 3.960 0.000 0.000 0.304 238 G C -2.201 172.614 174.900 -0.141 0.000 1.309 238 G CA -0.387 44.666 45.100 -0.078 0.000 0.906 238 G HN 0.443 nan 8.290 nan 0.000 0.521 239 P HA 0.154 nan 4.420 nan 0.000 0.233 239 P C 1.136 178.298 177.300 -0.229 0.000 1.167 239 P CA 1.061 64.053 63.100 -0.179 0.000 0.770 239 P CB 0.078 31.676 31.700 -0.169 0.000 0.837 240 K N -0.342 119.831 120.400 -0.378 0.000 2.437 240 K HA 0.091 4.411 4.320 0.000 0.000 0.205 240 K C 0.520 177.016 176.600 -0.175 0.000 1.026 240 K CA -0.296 55.776 56.287 -0.358 0.000 1.153 240 K CB 0.101 32.196 32.500 -0.675 0.000 0.863 240 K HN 0.038 nan 8.250 nan 0.000 0.502 241 K N 0.718 121.046 120.400 -0.120 0.000 2.491 241 K HA -0.092 4.228 4.320 0.000 0.000 0.279 241 K C 0.711 177.262 176.600 -0.083 0.000 1.026 241 K CA 1.162 57.425 56.287 -0.041 0.000 1.070 241 K CB 0.093 32.590 32.500 -0.006 0.000 0.887 241 K HN 0.415 nan 8.250 nan 0.000 0.481 242 G N 2.491 111.162 108.800 -0.216 0.000 2.175 242 G HA2 -0.216 3.745 3.960 0.000 0.000 0.244 242 G HA3 -0.216 3.745 3.960 0.000 0.000 0.244 242 G C 0.108 174.880 174.900 -0.213 0.000 0.982 242 G CA 0.289 45.277 45.100 -0.187 0.000 0.641 242 G HN 0.652 nan 8.290 nan 0.000 0.527 243 T N 0.318 114.709 114.554 -0.272 0.000 2.885 243 T HA 0.789 5.139 4.350 0.000 0.000 0.285 243 T C 0.032 174.680 174.700 -0.086 0.000 1.019 243 T CA 0.585 62.628 62.100 -0.096 0.000 1.010 243 T CB 1.665 70.515 68.868 -0.031 0.000 1.022 243 T HN 1.413 nan 8.240 nan 0.000 0.466 244 A N 2.739 125.586 122.820 0.045 0.000 2.380 244 A HA 0.895 5.215 4.320 0.000 0.000 0.315 244 A C -0.705 176.927 177.584 0.079 0.000 1.101 244 A CA -0.724 51.367 52.037 0.089 0.000 0.771 244 A CB 1.248 20.355 19.000 0.177 0.000 1.287 244 A HN 0.865 nan 8.150 nan 0.000 0.436 245 E N 0.212 120.439 120.200 0.045 0.000 2.430 245 E HA 0.521 4.871 4.350 0.000 0.000 0.279 245 E C -1.582 174.997 176.600 -0.034 0.000 1.003 245 E CA -0.934 55.483 56.400 0.029 0.000 0.801 245 E CB 1.350 31.101 29.700 0.086 0.000 1.313 245 E HN 0.320 nan 8.360 nan 0.000 0.459 246 V N 2.494 122.389 119.914 -0.033 0.000 2.521 246 V HA -0.025 4.095 4.120 0.000 0.000 0.286 246 V C 0.946 176.985 176.094 -0.092 0.000 1.034 246 V CA 0.029 62.289 62.300 -0.067 0.000 1.045 246 V CB 0.627 32.419 31.823 -0.052 0.000 0.974 246 V HN 0.717 nan 8.190 nan 0.000 0.480 247 L N 6.295 127.428 121.223 -0.151 0.000 2.200 247 L HA 0.464 4.804 4.340 0.000 0.000 0.200 247 L C 0.486 177.257 176.870 -0.165 0.000 1.072 247 L CA 1.514 56.249 54.840 -0.175 0.000 0.787 247 L CB 0.664 42.565 42.059 -0.263 0.000 0.957 247 L HN 0.487 nan 8.230 nan 0.000 0.459 248 V N -0.384 119.397 119.914 -0.222 0.000 3.167 248 V HA 0.358 4.478 4.120 0.000 0.000 0.293 248 V C -1.420 174.542 176.094 -0.219 0.000 1.379 248 V CA -0.951 61.213 62.300 -0.227 0.000 1.019 248 V CB 2.280 33.909 31.823 -0.323 0.000 1.115 248 V HN 0.155 nan 8.190 nan 0.000 0.442 249 K N 5.128 125.434 120.400 -0.157 0.000 2.164 249 K HA 0.753 5.074 4.320 0.000 0.000 0.258 249 K C -1.298 175.230 176.600 -0.120 0.000 0.951 249 K CA -0.662 55.554 56.287 -0.119 0.000 0.844 249 K CB 2.045 34.502 32.500 -0.071 0.000 1.099 249 K HN 0.541 nan 8.250 nan 0.000 0.435 250 I N 3.131 123.646 120.570 -0.091 0.000 2.644 250 I HA 0.220 4.390 4.170 0.000 0.000 0.291 250 I C -2.616 173.490 176.117 -0.018 0.000 1.180 250 I CA -2.564 58.694 61.300 -0.070 0.000 1.040 250 I CB 2.446 40.388 38.000 -0.097 0.000 1.255 250 I HN 0.263 nan 8.210 nan 0.000 0.422 251 P HA 0.092 nan 4.420 nan 0.000 0.267 251 P C -0.525 176.801 177.300 0.043 0.000 1.209 251 P CA 0.172 63.258 63.100 -0.023 0.000 0.763 251 P CB 0.186 31.834 31.700 -0.088 0.000 0.816 252 N N 0.439 119.209 118.700 0.116 0.000 2.696 252 N HA -0.125 4.615 4.740 0.000 0.000 0.256 252 N C -2.234 173.197 175.510 -0.132 0.000 1.031 252 N CA 0.268 53.060 53.050 -0.429 0.000 0.730 252 N CB -1.105 37.221 38.487 -0.269 0.000 0.894 252 N HN 0.386 nan 8.380 nan 0.000 0.544 253 P HA 0.197 nan 4.420 nan 0.000 0.280 253 P C 0.683 178.095 177.300 0.187 0.000 1.244 253 P CA 0.056 63.192 63.100 0.060 0.000 0.784 253 P CB 1.239 32.941 31.700 0.003 0.000 0.913 254 G N 3.238 112.103 108.800 0.108 0.000 3.365 254 G HA2 0.135 4.095 3.960 0.000 0.000 0.185 254 G HA3 0.135 4.095 3.960 0.000 0.000 0.185 254 G C 0.101 175.035 174.900 0.056 0.000 1.565 254 G CA -0.473 44.661 45.100 0.056 0.000 0.984 254 G HN 0.485 nan 8.290 nan 0.000 0.604 255 N N 0.159 118.897 118.700 0.063 0.000 2.479 255 N HA 0.157 4.897 4.740 0.000 0.000 0.257 255 N C -0.647 174.950 175.510 0.146 0.000 1.232 255 N CA 0.478 53.596 53.050 0.114 0.000 0.920 255 N CB 1.085 39.646 38.487 0.123 0.000 1.105 255 N HN 0.143 nan 8.380 nan 0.000 0.444 256 I N 2.421 123.094 120.570 0.172 0.000 2.378 256 I HA 0.276 4.447 4.170 0.000 0.000 0.291 256 I C -0.114 176.146 176.117 0.238 0.000 0.992 256 I CA -0.612 60.825 61.300 0.228 0.000 1.154 256 I CB 1.319 39.448 38.000 0.214 0.000 1.315 256 I HN 0.097 nan 8.210 nan 0.000 0.448 257 K N 6.231 126.796 120.400 0.276 0.000 2.397 257 K HA 0.470 4.790 4.320 0.000 0.000 0.253 257 K C -0.750 175.994 176.600 0.240 0.000 0.932 257 K CA -0.827 55.612 56.287 0.252 0.000 0.795 257 K CB 2.854 35.490 32.500 0.227 0.000 1.159 257 K HN 0.559 nan 8.250 nan 0.000 0.424 258 R N 2.210 122.802 120.500 0.153 0.000 2.441 258 R HA 0.108 4.448 4.340 0.000 0.000 0.284 258 R C 0.198 176.477 176.300 -0.036 0.000 1.070 258 R CA -0.216 55.836 56.100 -0.079 0.000 1.047 258 R CB 0.564 30.765 30.300 -0.164 0.000 1.016 258 R HN 0.741 nan 8.270 nan 0.000 0.477 259 N N 2.400 121.035 118.700 -0.109 0.000 2.530 259 N HA 0.170 4.910 4.740 0.000 0.000 0.283 259 N C 0.312 175.748 175.510 -0.123 0.000 1.238 259 N CA -0.196 52.838 53.050 -0.026 0.000 0.971 259 N CB 0.709 39.257 38.487 0.102 0.000 1.195 259 N HN 0.496 nan 8.380 nan 0.000 0.583 260 A N -0.710 122.056 122.820 -0.090 0.000 2.070 260 A HA -0.130 4.190 4.320 0.000 0.000 0.220 260 A C 0.904 178.385 177.584 -0.171 0.000 1.159 260 A CA 1.396 53.363 52.037 -0.118 0.000 0.656 260 A CB -0.618 18.318 19.000 -0.106 0.000 0.800 260 A HN 0.706 nan 8.150 nan 0.000 0.453 261 D N -1.255 119.005 120.400 -0.232 0.000 2.340 261 D HA 0.229 4.869 4.640 0.000 0.000 0.220 261 D C 1.357 177.331 176.300 -0.544 0.000 1.039 261 D CA 1.051 54.826 54.000 -0.375 0.000 0.866 261 D CB 0.035 40.550 40.800 -0.476 0.000 0.913 261 D HN 0.587 nan 8.370 nan 0.000 0.523 262 G N 0.840 109.360 108.800 -0.465 0.000 2.136 262 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 262 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 262 G C 0.063 174.539 174.900 -0.705 0.000 0.989 262 G CA 0.017 44.805 45.100 -0.520 0.000 0.682 262 G HN 0.475 nan 8.290 nan 0.000 0.522 263 H N -1.561 117.142 119.070 -0.611 0.000 2.559 263 H HA 0.703 5.259 4.556 0.000 0.000 0.343 263 H C -0.425 174.311 175.328 -0.986 0.000 1.209 263 H CA -0.832 54.800 56.048 -0.693 0.000 1.287 263 H CB 0.964 30.484 29.762 -0.403 0.000 1.650 263 H HN 0.102 nan 8.280 nan 0.000 0.567 264 F N 0.197 119.854 119.950 -0.488 0.000 2.482 264 F HA 0.229 4.756 4.527 0.000 0.000 0.331 264 F C -0.881 174.569 175.800 -0.584 0.000 1.115 264 F CA -0.796 56.835 58.000 -0.615 0.000 0.955 264 F CB 1.043 39.407 39.000 -1.059 0.000 1.136 264 F HN 0.341 nan 8.300 nan 0.000 0.452 265 W N 3.442 124.731 121.300 -0.020 0.000 2.391 265 W HA 0.696 5.356 4.660 0.000 0.000 0.311 265 W C -0.931 175.681 176.519 0.156 0.000 1.087 265 W CA -0.972 56.411 57.345 0.063 0.000 1.209 265 W CB 1.801 31.283 29.460 0.038 0.000 1.273 265 W HN 0.292 nan 8.180 nan 0.000 0.482 266 V N 4.537 124.756 119.914 0.509 0.000 2.735 266 V HA 0.542 4.662 4.120 0.000 0.000 0.310 266 V C -0.092 176.169 176.094 0.278 0.000 1.061 266 V CA -0.784 61.739 62.300 0.371 0.000 0.913 266 V CB 1.901 33.965 31.823 0.402 0.000 1.005 266 V HN 0.505 nan 8.190 nan 0.000 0.428 267 S N 4.427 120.155 115.700 0.046 0.000 2.564 267 S HA 0.485 4.956 4.470 0.000 0.000 0.278 267 S C -0.051 174.507 174.600 -0.070 0.000 1.333 267 S CA -0.041 57.992 58.200 -0.279 0.000 1.048 267 S CB 1.309 63.825 63.200 -1.140 0.000 0.900 267 S HN 1.265 nan 8.310 nan 0.000 0.505 268 S N 2.136 117.885 115.700 0.082 0.000 2.733 268 S HA 0.444 4.914 4.470 0.000 0.000 0.307 268 S C -0.623 174.101 174.600 0.207 0.000 1.127 268 S CA -0.724 57.556 58.200 0.133 0.000 1.097 268 S CB 0.528 63.815 63.200 0.145 0.000 1.003 268 S HN 0.681 nan 8.310 nan 0.000 0.477 269 S N 3.997 119.804 115.700 0.179 0.000 3.334 269 S HA 0.182 4.652 4.470 0.000 0.000 0.188 269 S C 0.022 174.674 174.600 0.086 0.000 1.404 269 S CA -0.482 57.843 58.200 0.209 0.000 1.040 269 S CB -0.012 63.407 63.200 0.366 0.000 1.352 269 S HN 0.843 nan 8.310 nan 0.000 0.501 270 E N 2.304 122.544 120.200 0.066 0.000 2.406 270 E HA -0.042 4.308 4.350 0.000 0.000 0.258 270 E C -0.417 176.172 176.600 -0.017 0.000 1.043 270 E CA 0.255 56.661 56.400 0.011 0.000 0.929 270 E CB 0.372 30.079 29.700 0.011 0.000 0.969 270 E HN 0.455 nan 8.360 nan 0.000 0.462 271 E N 5.073 125.261 120.200 -0.020 0.000 1.996 271 E HA 0.062 4.412 4.350 0.000 0.000 0.280 271 E C 0.692 177.283 176.600 -0.015 0.000 1.092 271 E CA -0.202 56.194 56.400 -0.007 0.000 0.862 271 E CB 0.710 30.439 29.700 0.048 0.000 1.066 271 E HN 0.635 nan 8.360 nan 0.000 0.396 272 L N 2.279 123.496 121.223 -0.010 0.000 2.465 272 L HA -0.094 4.246 4.340 0.000 0.000 0.224 272 L C 0.663 177.530 176.870 -0.004 0.000 1.145 272 L CA 0.762 55.595 54.840 -0.012 0.000 0.834 272 L CB 0.031 42.088 42.059 -0.004 0.000 0.944 272 L HN 0.424 nan 8.230 nan 0.000 0.451 273 D N -0.523 119.883 120.400 0.011 0.000 2.440 273 D HA 0.158 4.798 4.640 0.000 0.000 0.216 273 D C 1.387 177.703 176.300 0.027 0.000 1.150 273 D CA 0.730 54.742 54.000 0.021 0.000 0.832 273 D CB 1.078 41.900 40.800 0.036 0.000 0.992 273 D HN 0.249 nan 8.370 nan 0.000 0.502 274 G N 2.280 111.092 108.800 0.019 0.000 2.148 274 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 274 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 274 G C 0.134 175.067 174.900 0.056 0.000 0.981 274 G CA 0.302 45.417 45.100 0.026 0.000 0.670 274 G HN 0.486 nan 8.290 nan 0.000 0.528 275 N N -1.413 117.328 118.700 0.070 0.000 2.708 275 N HA 0.406 5.147 4.740 0.000 0.000 0.257 275 N C 1.292 176.841 175.510 0.065 0.000 1.373 275 N CA -0.672 52.419 53.050 0.069 0.000 0.843 275 N CB 0.371 38.908 38.487 0.083 0.000 1.503 275 N HN 0.349 nan 8.380 nan 0.000 0.504 276 M N -0.941 118.636 119.600 -0.039 0.000 2.630 276 M HA 0.111 4.591 4.480 0.000 0.000 0.254 276 M C -0.063 176.198 176.300 -0.064 0.000 1.092 276 M CA 0.928 56.237 55.300 0.016 0.000 1.087 276 M CB -0.513 32.010 32.600 -0.128 0.000 1.453 276 M HN 0.393 nan 8.290 nan 0.000 0.509 277 H N 0.336 119.497 119.070 0.150 0.000 2.592 277 H HA 0.402 4.958 4.556 0.000 0.000 0.265 277 H C 1.427 176.798 175.328 0.073 0.000 0.955 277 H CA 0.537 56.642 56.048 0.096 0.000 1.175 277 H CB -0.080 29.721 29.762 0.065 0.000 1.433 277 H HN 0.485 nan 8.280 nan 0.000 0.537 278 G N 0.906 109.797 108.800 0.152 0.000 2.531 278 G HA2 0.234 4.194 3.960 0.000 0.000 0.253 278 G HA3 0.234 4.194 3.960 0.000 0.000 0.253 278 G C 0.001 174.938 174.900 0.063 0.000 1.439 278 G CA -0.759 44.399 45.100 0.096 0.000 1.056 278 G HN 0.125 nan 8.290 nan 0.000 0.555 279 R N -1.026 119.498 120.500 0.039 0.000 2.442 279 R HA 0.359 4.699 4.340 0.000 0.000 0.291 279 R C -0.790 175.509 176.300 -0.001 0.000 1.069 279 R CA -0.160 55.952 56.100 0.021 0.000 1.022 279 R CB 1.003 31.314 30.300 0.018 0.000 0.976 279 R HN 0.128 nan 8.270 nan 0.000 0.443 280 V N 2.253 122.157 119.914 -0.015 0.000 2.555 280 V HA 0.160 4.280 4.120 0.000 0.000 0.302 280 V C -0.368 175.728 176.094 0.003 0.000 1.038 280 V CA -0.626 61.641 62.300 -0.055 0.000 0.887 280 V CB 1.920 33.629 31.823 -0.190 0.000 0.991 280 V HN 0.672 nan 8.190 nan 0.000 0.434 281 D N 5.066 125.478 120.400 0.019 0.000 2.441 281 D HA 0.342 4.982 4.640 0.000 0.000 0.287 281 D C -2.631 173.727 176.300 0.096 0.000 1.198 281 D CA -1.853 52.176 54.000 0.049 0.000 0.894 281 D CB 1.515 42.336 40.800 0.035 0.000 1.070 281 D HN 0.290 nan 8.370 nan 0.000 0.499 282 P HA 0.194 nan 4.420 nan 0.000 0.276 282 P C -0.850 176.565 177.300 0.191 0.000 1.243 282 P CA -0.273 62.980 63.100 0.254 0.000 0.768 282 P CB 1.008 32.869 31.700 0.270 0.000 0.856 283 K N 1.679 122.264 120.400 0.308 0.000 2.426 283 K HA 0.657 4.977 4.320 0.000 0.000 0.251 283 K C 0.210 177.065 176.600 0.426 0.000 0.941 283 K CA -0.960 55.475 56.287 0.247 0.000 0.808 283 K CB 2.030 34.641 32.500 0.185 0.000 1.265 283 K HN 0.378 nan 8.250 nan 0.000 0.432 284 G N 2.018 111.031 108.800 0.355 0.000 2.353 284 G HA2 0.517 4.477 3.960 0.000 0.000 0.284 284 G HA3 0.517 4.477 3.960 0.000 0.000 0.284 284 G C -0.428 174.825 174.900 0.587 0.000 1.172 284 G CA -0.544 44.858 45.100 0.503 0.000 0.854 284 G HN 0.459 nan 8.290 nan 0.000 0.485 285 I N 1.503 122.407 120.570 0.557 0.000 2.406 285 I HA 0.343 4.513 4.170 0.000 0.000 0.290 285 I C 0.041 176.277 176.117 0.199 0.000 0.999 285 I CA -0.794 60.716 61.300 0.351 0.000 1.124 285 I CB 2.304 40.452 38.000 0.246 0.000 1.289 285 I HN 0.353 nan 8.210 nan 0.000 0.441 286 K N 7.367 127.576 120.400 -0.318 0.000 2.185 286 K HA 0.664 4.984 4.320 0.000 0.000 0.269 286 K C -1.375 175.101 176.600 -0.207 0.000 0.987 286 K CA -0.362 55.481 56.287 -0.740 0.000 0.865 286 K CB 1.157 32.714 32.500 -1.572 0.000 1.090 286 K HN 0.503 nan 8.250 nan 0.000 0.450 287 F N 0.720 120.533 119.950 -0.228 0.000 2.662 287 F HA 0.489 5.016 4.527 0.000 0.000 0.312 287 F C -1.089 174.708 175.800 -0.005 0.000 1.113 287 F CA -1.226 56.705 58.000 -0.116 0.000 0.951 287 F CB 0.852 39.826 39.000 -0.044 0.000 1.344 287 F HN 0.540 nan 8.300 nan 0.000 0.462 288 D N -0.253 120.233 120.400 0.144 0.000 2.549 288 D HA 0.194 4.834 4.640 0.000 0.000 0.270 288 D C 0.669 177.137 176.300 0.281 0.000 1.181 288 D CA -0.213 53.871 54.000 0.140 0.000 1.070 288 D CB 0.468 41.269 40.800 0.002 0.000 1.154 288 D HN 0.833 nan 8.370 nan 0.000 0.602 289 E N -0.968 119.307 120.200 0.124 0.000 2.401 289 E HA -0.135 4.215 4.350 0.000 0.000 0.199 289 E C 0.556 176.933 176.600 -0.371 0.000 1.023 289 E CA 0.843 57.181 56.400 -0.104 0.000 0.859 289 E CB -0.557 29.053 29.700 -0.149 0.000 0.780 289 E HN 0.350 nan 8.360 nan 0.000 0.523 290 F N 0.319 120.331 119.950 0.104 0.000 2.664 290 F HA 0.409 4.936 4.527 0.000 0.000 0.303 290 F C 1.573 177.385 175.800 0.020 0.000 1.092 290 F CA -0.013 58.013 58.000 0.043 0.000 1.305 290 F CB 0.846 39.881 39.000 0.058 0.000 1.054 290 F HN 0.150 nan 8.300 nan 0.000 0.565 291 G N 0.798 109.694 108.800 0.160 0.000 2.143 291 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 291 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 291 G C -0.066 174.879 174.900 0.076 0.000 0.991 291 G CA -0.191 44.944 45.100 0.059 0.000 0.689 291 G HN 0.450 nan 8.290 nan 0.000 0.522 292 N N 0.350 119.139 118.700 0.149 0.000 2.488 292 N HA 0.497 5.238 4.740 0.000 0.000 0.274 292 N C 0.391 175.956 175.510 0.091 0.000 1.111 292 N CA -0.639 52.470 53.050 0.099 0.000 0.974 292 N CB 0.902 39.451 38.487 0.104 0.000 1.089 292 N HN 0.080 nan 8.380 nan 0.000 0.465 293 I N 3.078 123.676 120.570 0.046 0.000 2.416 293 I HA 0.038 4.208 4.170 0.000 0.000 0.288 293 I C 0.948 177.061 176.117 -0.006 0.000 1.051 293 I CA 0.212 61.535 61.300 0.038 0.000 1.375 293 I CB 0.744 38.755 38.000 0.018 0.000 1.407 293 I HN 0.672 nan 8.210 nan 0.000 0.516 294 L N 4.239 125.427 121.223 -0.058 0.000 2.500 294 L HA 0.311 4.652 4.340 0.000 0.000 0.219 294 L C 0.601 177.430 176.870 -0.069 0.000 1.057 294 L CA 0.321 55.099 54.840 -0.103 0.000 0.854 294 L CB 0.451 42.369 42.059 -0.235 0.000 1.078 294 L HN 0.613 nan 8.230 nan 0.000 0.480 295 E N -0.372 119.777 120.200 -0.084 0.000 2.363 295 E HA 0.451 4.802 4.350 0.000 0.000 0.281 295 E C -1.750 174.887 176.600 0.062 0.000 0.953 295 E CA -0.369 56.034 56.400 0.005 0.000 0.778 295 E CB 3.016 32.742 29.700 0.043 0.000 1.220 295 E HN -0.279 nan 8.360 nan 0.000 0.431 296 V N 4.970 124.967 119.914 0.138 0.000 2.483 296 V HA 0.489 4.609 4.120 0.000 0.000 0.297 296 V C -0.510 175.704 176.094 0.200 0.000 1.027 296 V CA -0.546 61.859 62.300 0.176 0.000 0.855 296 V CB 1.535 33.428 31.823 0.117 0.000 0.995 296 V HN 0.571 nan 8.190 nan 0.000 0.424 297 I N 6.820 127.533 120.570 0.238 0.000 2.411 297 I HA 0.387 4.557 4.170 0.000 0.000 0.284 297 I C -2.542 173.628 176.117 0.087 0.000 1.012 297 I CA -2.014 59.378 61.300 0.153 0.000 1.119 297 I CB 2.361 40.433 38.000 0.120 0.000 1.261 297 I HN 0.402 nan 8.210 nan 0.000 0.448 298 P HA 0.158 nan 4.420 nan 0.000 0.271 298 P C -0.465 176.824 177.300 -0.018 0.000 1.216 298 P CA -0.088 63.033 63.100 0.034 0.000 0.771 298 P CB 0.505 32.228 31.700 0.038 0.000 0.864 299 L N 5.436 126.617 121.223 -0.071 0.000 2.397 299 L HA 0.310 4.650 4.340 0.000 0.000 0.271 299 L C -1.554 175.313 176.870 -0.005 0.000 1.148 299 L CA -1.742 53.027 54.840 -0.118 0.000 0.825 299 L CB 0.115 42.008 42.059 -0.277 0.000 1.117 299 L HN 0.269 nan 8.230 nan 0.000 0.456 300 P HA 0.344 nan 4.420 nan 0.000 0.279 300 P C -2.703 174.627 177.300 0.050 0.000 1.276 300 P CA -2.086 61.038 63.100 0.039 0.000 0.801 300 P CB -0.136 31.580 31.700 0.027 0.000 1.127 301 P HA 0.077 nan 4.420 nan 0.000 0.266 301 P C -1.803 175.363 177.300 -0.223 0.000 1.195 301 P CA -0.849 62.193 63.100 -0.097 0.000 0.768 301 P CB -0.715 30.945 31.700 -0.067 0.000 0.838 302 P HA 0.136 nan 4.420 nan 0.000 0.258 302 P C 0.223 177.158 177.300 -0.608 0.000 1.416 302 P CA 0.241 63.037 63.100 -0.507 0.000 0.927 302 P CB -0.081 31.276 31.700 -0.571 0.000 1.444 303 F N 0.603 120.456 119.950 -0.161 0.000 2.569 303 F HA 0.284 4.811 4.527 0.000 0.000 0.295 303 F C 1.657 177.454 175.800 -0.005 0.000 1.115 303 F CA -0.353 57.598 58.000 -0.080 0.000 1.450 303 F CB -1.185 37.698 39.000 -0.195 0.000 1.107 303 F HN -0.117 nan 8.300 nan 0.000 0.563 304 A N 0.646 123.533 122.820 0.112 0.000 2.587 304 A HA 0.345 4.665 4.320 0.000 0.000 0.235 304 A C 1.672 179.311 177.584 0.091 0.000 1.044 304 A CA 0.873 52.958 52.037 0.079 0.000 0.754 304 A CB -0.875 18.148 19.000 0.039 0.000 0.968 304 A HN 1.042 nan 8.150 nan 0.000 0.509 305 G N 1.446 110.296 108.800 0.084 0.000 2.179 305 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 305 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 305 G C -0.014 174.938 174.900 0.087 0.000 0.977 305 G CA 0.765 45.906 45.100 0.069 0.000 0.641 305 G HN 0.946 nan 8.290 nan 0.000 0.533 306 E N -0.364 119.934 120.200 0.163 0.000 2.359 306 E HA 0.502 4.852 4.350 0.000 0.000 0.266 306 E C -0.145 176.655 176.600 0.334 0.000 0.920 306 E CA -1.067 55.472 56.400 0.231 0.000 0.788 306 E CB 1.102 31.027 29.700 0.375 0.000 1.279 306 E HN 0.393 nan 8.360 nan 0.000 0.438 307 H N 0.860 120.203 119.070 0.456 0.000 2.852 307 H HA 0.166 4.722 4.556 0.000 0.000 0.362 307 H C -0.290 175.431 175.328 0.654 0.000 1.122 307 H CA 0.647 57.017 56.048 0.538 0.000 1.419 307 H CB 0.299 30.377 29.762 0.527 0.000 1.401 307 H HN 0.408 nan 8.280 nan 0.000 0.609 308 F N -1.018 119.168 119.950 0.392 0.000 2.664 308 F HA 0.359 4.886 4.527 0.000 0.000 0.317 308 F C 0.381 176.297 175.800 0.193 0.000 1.108 308 F CA -0.942 57.211 58.000 0.255 0.000 0.957 308 F CB 1.367 40.461 39.000 0.156 0.000 1.365 308 F HN 0.218 nan 8.300 nan 0.000 0.475 309 E N -0.020 120.230 120.200 0.084 0.000 2.127 309 E HA 0.038 4.388 4.350 0.000 0.000 0.191 309 E C -0.365 176.162 176.600 -0.121 0.000 0.964 309 E CA 0.673 57.058 56.400 -0.025 0.000 0.832 309 E CB 0.381 30.122 29.700 0.069 0.000 0.790 309 E HN 0.705 nan 8.360 nan 0.000 0.465 310 Q N -0.047 119.759 119.800 0.011 0.000 2.353 310 Q HA 0.502 4.842 4.340 0.000 0.000 0.275 310 Q C -1.841 174.329 176.000 0.282 0.000 1.029 310 Q CA -0.423 55.449 55.803 0.116 0.000 0.848 310 Q CB 2.075 30.924 28.738 0.185 0.000 1.390 310 Q HN 0.126 nan 8.270 nan 0.000 0.401 311 I N 2.663 123.365 120.570 0.220 0.000 2.478 311 I HA 0.432 4.602 4.170 0.000 0.000 0.287 311 I C -1.832 174.267 176.117 -0.029 0.000 1.042 311 I CA -0.285 61.056 61.300 0.069 0.000 1.067 311 I CB 1.867 39.890 38.000 0.039 0.000 1.233 311 I HN 0.799 nan 8.210 nan 0.000 0.431 312 Q N 6.981 126.729 119.800 -0.086 0.000 2.292 312 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 312 Q C -1.321 174.629 176.000 -0.082 0.000 1.024 312 Q CA -0.662 55.142 55.803 0.001 0.000 0.768 312 Q CB 1.843 30.669 28.738 0.147 0.000 1.250 312 Q HN 0.726 nan 8.270 nan 0.000 0.447 313 E N 3.206 123.346 120.200 -0.099 0.000 2.259 313 E HA 0.165 4.515 4.350 0.000 0.000 0.281 313 E C -1.573 175.059 176.600 0.054 0.000 1.027 313 E CA -0.302 56.065 56.400 -0.054 0.000 0.838 313 E CB 0.718 30.448 29.700 0.050 0.000 1.066 313 E HN 0.635 nan 8.360 nan 0.000 0.401 314 H N 3.713 122.725 119.070 -0.096 0.000 3.017 314 H HA 0.143 4.699 4.556 0.000 0.000 0.340 314 H C -1.247 173.985 175.328 -0.160 0.000 1.014 314 H CA -0.440 55.434 56.048 -0.290 0.000 1.341 314 H CB 0.713 29.930 29.762 -0.909 0.000 1.739 314 H HN 0.590 nan 8.280 nan 0.000 0.506 315 D N 4.369 124.478 120.400 -0.486 0.000 2.697 315 D HA -0.166 4.475 4.640 0.000 0.000 0.235 315 D C 1.120 177.374 176.300 -0.077 0.000 1.167 315 D CA 1.981 55.809 54.000 -0.287 0.000 0.656 315 D CB -1.245 39.382 40.800 -0.289 0.000 1.025 315 D HN 1.174 nan 8.370 nan 0.000 0.419 316 G N -1.093 107.702 108.800 -0.008 0.000 2.153 316 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 316 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 316 G C 0.269 175.228 174.900 0.099 0.000 0.994 316 G CA 0.652 45.795 45.100 0.072 0.000 0.698 316 G HN 0.524 nan 8.290 nan 0.000 0.521 317 L N -0.750 120.514 121.223 0.067 0.000 2.354 317 L HA 0.740 5.081 4.340 0.000 0.000 0.264 317 L C 0.182 177.003 176.870 -0.083 0.000 1.008 317 L CA -1.212 53.611 54.840 -0.028 0.000 0.819 317 L CB 2.066 44.059 42.059 -0.110 0.000 1.339 317 L HN -0.025 nan 8.230 nan 0.000 0.420 318 L N 2.057 123.119 121.223 -0.270 0.000 2.298 318 L HA 0.451 4.791 4.340 0.000 0.000 0.284 318 L C -1.161 175.435 176.870 -0.457 0.000 1.013 318 L CA -0.451 54.159 54.840 -0.383 0.000 0.824 318 L CB 1.078 42.783 42.059 -0.589 0.000 1.221 318 L HN 0.404 nan 8.230 nan 0.000 0.418 319 Y N 3.817 123.824 120.300 -0.488 0.000 2.327 319 Y HA 0.362 4.912 4.550 0.000 0.000 0.336 319 Y C 0.278 175.848 175.900 -0.549 0.000 1.035 319 Y CA -0.810 56.862 58.100 -0.714 0.000 1.165 319 Y CB 1.223 38.973 38.460 -1.183 0.000 1.181 319 Y HN 0.302 nan 8.280 nan 0.000 0.494 320 I N 3.457 123.790 120.570 -0.395 0.000 2.336 320 I HA 0.353 4.523 4.170 0.000 0.000 0.292 320 I C 0.591 176.785 176.117 0.128 0.000 0.991 320 I CA -0.680 60.463 61.300 -0.262 0.000 1.227 320 I CB 0.887 38.376 38.000 -0.853 0.000 1.366 320 I HN 0.701 nan 8.210 nan 0.000 0.466 321 G N 3.395 112.412 108.800 0.361 0.000 2.388 321 G HA2 0.616 4.576 3.960 0.000 0.000 0.330 321 G HA3 0.616 4.576 3.960 0.000 0.000 0.330 321 G C -0.670 174.382 174.900 0.252 0.000 1.142 321 G CA -0.309 45.017 45.100 0.377 0.000 0.908 321 G HN 0.600 nan 8.290 nan 0.000 0.473 322 T N 0.609 115.266 114.554 0.172 0.000 2.853 322 T HA 0.416 4.766 4.350 0.000 0.000 0.311 322 T C 0.300 174.968 174.700 -0.054 0.000 1.307 322 T CA -0.620 61.587 62.100 0.178 0.000 1.019 322 T CB 1.305 70.431 68.868 0.430 0.000 1.264 322 T HN 0.243 nan 8.240 nan 0.000 0.497 323 L N 2.097 123.146 121.223 -0.292 0.000 2.693 323 L HA 0.410 4.751 4.340 0.000 0.000 0.235 323 L C 0.227 176.801 176.870 -0.492 0.000 1.127 323 L CA 0.015 54.580 54.840 -0.458 0.000 0.914 323 L CB 0.137 41.850 42.059 -0.576 0.000 1.193 323 L HN 0.536 nan 8.230 nan 0.000 0.502 324 F N -1.331 118.627 119.950 0.014 0.000 2.698 324 F HA 0.342 4.869 4.527 0.000 0.000 0.304 324 F C 0.654 176.108 175.800 -0.577 0.000 1.108 324 F CA -0.537 57.392 58.000 -0.118 0.000 1.263 324 F CB -0.050 38.913 39.000 -0.062 0.000 1.013 324 F HN -0.018 nan 8.300 nan 0.000 0.532 325 H N -1.874 117.055 119.070 -0.235 0.000 3.008 325 H HA 0.434 4.990 4.556 0.000 0.000 0.354 325 H C 0.567 175.594 175.328 -0.502 0.000 1.252 325 H CA -0.394 55.527 56.048 -0.212 0.000 1.117 325 H CB 1.744 31.491 29.762 -0.025 0.000 1.857 325 H HN -0.051 nan 8.280 nan 0.000 0.547 326 G N 0.389 109.174 108.800 -0.024 0.000 3.337 326 G HA2 0.137 4.097 3.960 0.000 0.000 0.246 326 G HA3 0.137 4.097 3.960 0.000 0.000 0.246 326 G C -0.123 174.806 174.900 0.048 0.000 1.131 326 G CA 0.091 45.206 45.100 0.025 0.000 0.773 326 G HN 0.279 nan 8.290 nan 0.000 0.544 327 S N -0.678 115.070 115.700 0.079 0.000 2.542 327 S HA 0.499 4.969 4.470 0.000 0.000 0.293 327 S C -0.329 174.368 174.600 0.162 0.000 1.089 327 S CA -0.423 57.839 58.200 0.104 0.000 0.961 327 S CB 2.457 65.704 63.200 0.078 0.000 1.062 327 S HN -0.035 nan 8.310 nan 0.000 0.483 328 V N 2.725 122.754 119.914 0.193 0.000 2.455 328 V HA 0.452 4.572 4.120 0.000 0.000 0.273 328 V C 0.942 177.094 176.094 0.096 0.000 1.045 328 V CA -0.192 62.239 62.300 0.218 0.000 0.976 328 V CB 0.569 32.562 31.823 0.283 0.000 0.993 328 V HN 0.932 nan 8.190 nan 0.000 0.475 329 G N 5.338 114.209 108.800 0.119 0.000 2.348 329 G HA2 0.710 4.670 3.960 0.000 0.000 0.312 329 G HA3 0.710 4.670 3.960 0.000 0.000 0.312 329 G C -0.830 173.915 174.900 -0.259 0.000 1.126 329 G CA -0.490 44.659 45.100 0.081 0.000 0.865 329 G HN 0.628 nan 8.290 nan 0.000 0.474 330 I N 1.862 122.260 120.570 -0.287 0.000 2.478 330 I HA 0.272 4.443 4.170 0.000 0.000 0.287 330 I C -0.511 175.421 176.117 -0.308 0.000 1.042 330 I CA -0.561 60.450 61.300 -0.481 0.000 1.067 330 I CB 2.172 39.821 38.000 -0.584 0.000 1.233 330 I HN 0.135 nan 8.210 nan 0.000 0.431 331 L N 6.395 127.428 121.223 -0.317 0.000 2.289 331 L HA 0.479 4.819 4.340 0.000 0.000 0.285 331 L C -0.236 176.548 176.870 -0.143 0.000 1.049 331 L CA -1.038 53.683 54.840 -0.199 0.000 0.804 331 L CB 1.585 43.523 42.059 -0.200 0.000 1.195 331 L HN 0.258 nan 8.230 nan 0.000 0.428 332 V N 3.758 123.629 119.914 -0.072 0.000 2.405 332 V HA 0.093 4.213 4.120 0.000 0.000 0.264 332 V C -0.193 175.938 176.094 0.062 0.000 1.048 332 V CA -0.090 62.197 62.300 -0.022 0.000 0.966 332 V CB 0.129 31.934 31.823 -0.030 0.000 1.015 332 V HN 0.461 nan 8.190 nan 0.000 0.477 333 Y N 0.000 120.256 120.300 -0.074 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.077 58.100 -0.039 0.000 1.940 333 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758