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 2v91_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 0.000 176.565 176.600 -0.058 0.000 0.988 32 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 32 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 33 E N 3.518 123.684 120.200 -0.056 0.000 2.278 33 E HA 0.376 4.727 4.350 0.001 0.000 0.272 33 E C -1.349 175.209 176.600 -0.069 0.000 0.890 33 E CA -0.679 55.679 56.400 -0.070 0.000 0.770 33 E CB 1.620 31.290 29.700 -0.050 0.000 1.212 33 E HN 0.292 nan 8.360 nan 0.000 0.415 34 I N 4.640 125.152 120.570 -0.097 0.000 2.359 34 I HA 0.417 4.588 4.170 0.001 0.000 0.294 34 I C 0.022 176.093 176.117 -0.078 0.000 0.987 34 I CA -0.594 60.653 61.300 -0.088 0.000 1.225 34 I CB 0.944 38.874 38.000 -0.117 0.000 1.366 34 I HN 0.560 nan 8.210 nan 0.000 0.466 35 L N 5.452 126.649 121.223 -0.044 0.000 2.342 35 L HA 0.556 4.896 4.340 0.001 0.000 0.276 35 L C -0.671 176.204 176.870 0.007 0.000 0.997 35 L CA -0.454 54.373 54.840 -0.022 0.000 0.838 35 L CB 1.697 43.736 42.059 -0.033 0.000 1.224 35 L HN 0.491 nan 8.230 nan 0.000 0.416 36 I N 1.795 122.383 120.570 0.030 0.000 2.328 36 I HA 0.157 4.328 4.170 0.001 0.000 0.287 36 I C 0.390 176.592 176.117 0.142 0.000 1.012 36 I CA -0.997 60.350 61.300 0.078 0.000 1.195 36 I CB 1.179 39.183 38.000 0.007 0.000 1.350 36 I HN 0.689 nan 8.210 nan 0.000 0.464 37 E N 4.577 124.861 120.200 0.139 0.000 2.366 37 E HA 0.573 4.924 4.350 0.001 0.000 0.266 37 E C 0.029 176.696 176.600 0.111 0.000 1.015 37 E CA -0.366 56.100 56.400 0.109 0.000 0.906 37 E CB 0.997 30.753 29.700 0.093 0.000 0.979 37 E HN 0.761 nan 8.360 nan 0.000 0.443 38 A N 4.321 127.090 122.820 -0.084 0.000 2.322 38 A HA 0.626 4.946 4.320 0.001 0.000 0.327 38 A C -2.168 175.236 177.584 -0.300 0.000 1.134 38 A CA -1.687 50.041 52.037 -0.514 0.000 0.831 38 A CB 0.656 19.187 19.000 -0.782 0.000 1.288 38 A HN 0.741 nan 8.150 nan 0.000 0.472 39 P HA 0.188 nan 4.420 nan 0.000 0.282 39 P C 0.788 178.029 177.300 -0.098 0.000 1.286 39 P CA 0.754 63.770 63.100 -0.140 0.000 0.777 39 P CB 0.524 32.162 31.700 -0.103 0.000 1.184 40 S N -1.140 114.557 115.700 -0.005 0.000 3.917 40 S HA -0.271 4.200 4.470 0.001 0.000 0.601 40 S C -0.246 174.431 174.600 0.128 0.000 2.206 40 S CA 1.536 59.765 58.200 0.048 0.000 4.167 40 S CB -1.569 61.651 63.200 0.032 0.000 0.372 40 S HN 0.787 nan 8.310 nan 0.000 0.766 41 Y N -0.759 119.501 120.300 -0.066 0.000 2.689 41 Y HA 0.480 5.031 4.550 0.001 0.000 0.333 41 Y C -0.239 175.614 175.900 -0.078 0.000 1.208 41 Y CA 0.467 58.533 58.100 -0.057 0.000 1.055 41 Y CB 0.867 39.295 38.460 -0.054 0.000 1.304 41 Y HN 1.902 nan 8.280 nan 0.000 0.455 42 A N 2.712 125.236 122.820 -0.493 0.000 2.416 42 A HA -0.125 4.195 4.320 0.001 0.000 0.293 42 A C -2.829 174.626 177.584 -0.216 0.000 1.452 42 A CA 0.344 52.168 52.037 -0.355 0.000 0.738 42 A CB -2.023 16.834 19.000 -0.239 0.000 1.123 42 A HN 0.337 nan 8.150 nan 0.000 0.389 43 P HA 0.155 nan 4.420 nan 0.000 0.274 43 P C 0.393 177.547 177.300 -0.244 0.000 1.291 43 P CA 0.067 63.056 63.100 -0.185 0.000 0.815 43 P CB 0.406 32.096 31.700 -0.018 0.000 0.897 44 N N 1.678 120.174 118.700 -0.339 0.000 2.184 44 N HA 0.015 4.756 4.740 0.001 0.000 0.206 44 N C -0.283 175.015 175.510 -0.353 0.000 1.151 44 N CA -0.214 52.681 53.050 -0.259 0.000 0.878 44 N CB 0.366 38.732 38.487 -0.202 0.000 1.014 44 N HN 0.324 nan 8.380 nan 0.000 0.512 45 S N -0.905 114.412 115.700 -0.639 0.000 2.607 45 S HA 0.780 5.251 4.470 0.001 0.000 0.273 45 S C -1.363 172.659 174.600 -0.962 0.000 1.148 45 S CA -0.799 57.068 58.200 -0.555 0.000 0.833 45 S CB 1.313 64.355 63.200 -0.263 0.000 1.130 45 S HN 0.000 nan 8.310 nan 0.000 0.470 46 F N -0.263 119.646 119.950 -0.069 0.000 2.626 46 F HA 0.874 5.402 4.527 0.001 0.000 0.311 46 F C 0.422 176.085 175.800 -0.229 0.000 1.088 46 F CA -0.440 57.441 58.000 -0.197 0.000 0.949 46 F CB 2.412 41.183 39.000 -0.381 0.000 1.322 46 F HN 0.854 nan 8.300 nan 0.000 0.461 47 T N 0.797 115.214 114.554 -0.228 0.000 2.769 47 T HA 0.728 5.079 4.350 0.001 0.000 0.306 47 T C -2.100 172.268 174.700 -0.553 0.000 1.400 47 T CA -0.643 61.327 62.100 -0.216 0.000 1.007 47 T CB 0.903 69.773 68.868 0.005 0.000 1.392 47 T HN 0.313 nan 8.240 nan 0.000 0.500 48 F N 1.789 121.751 119.950 0.020 0.000 2.588 48 F HA 0.520 5.048 4.527 0.001 0.000 0.310 48 F C 0.036 175.681 175.800 -0.259 0.000 1.082 48 F CA -0.877 57.085 58.000 -0.063 0.000 0.929 48 F CB 1.846 40.722 39.000 -0.206 0.000 1.254 48 F HN 0.626 nan 8.300 nan 0.000 0.455 49 D N -0.861 119.416 120.400 -0.206 0.000 2.487 49 D HA 0.306 4.947 4.640 0.001 0.000 0.262 49 D C 0.766 176.932 176.300 -0.223 0.000 1.130 49 D CA -0.488 53.080 54.000 -0.721 0.000 1.038 49 D CB 0.889 41.166 40.800 -0.872 0.000 1.142 49 D HN 0.376 nan 8.370 nan 0.000 0.575 50 S N -1.381 114.211 115.700 -0.180 0.000 2.428 50 S HA -0.134 4.337 4.470 0.001 0.000 0.230 50 S C 1.685 176.283 174.600 -0.004 0.000 1.014 50 S CA 0.960 59.145 58.200 -0.025 0.000 0.957 50 S CB -1.159 62.054 63.200 0.023 0.000 0.784 50 S HN 0.591 nan 8.310 nan 0.000 0.499 51 T N 2.413 116.954 114.554 -0.021 0.000 2.760 51 T HA -0.157 4.194 4.350 0.001 0.000 0.269 51 T C 0.936 175.646 174.700 0.017 0.000 1.047 51 T CA 1.401 63.498 62.100 -0.005 0.000 1.139 51 T CB -1.114 67.742 68.868 -0.021 0.000 0.855 51 T HN 0.644 nan 8.240 nan 0.000 0.471 52 N N 0.998 119.723 118.700 0.042 0.000 2.699 52 N HA -0.204 4.536 4.740 0.001 0.000 0.256 52 N C -0.548 175.030 175.510 0.114 0.000 0.993 52 N CA 0.869 53.992 53.050 0.122 0.000 0.759 52 N CB -1.085 37.478 38.487 0.127 0.000 0.906 52 N HN 0.634 nan 8.380 nan 0.000 0.541 53 K N 0.555 120.993 120.400 0.064 0.000 2.507 53 K HA 0.626 4.946 4.320 0.001 0.000 0.251 53 K C 0.524 177.111 176.600 -0.022 0.000 0.943 53 K CA 0.142 56.446 56.287 0.028 0.000 0.794 53 K CB 1.064 33.547 32.500 -0.028 0.000 1.188 53 K HN 0.478 nan 8.250 nan 0.000 0.428 54 G N 2.373 111.195 108.800 0.037 0.000 2.642 54 G HA2 -0.086 3.875 3.960 0.001 0.000 0.231 54 G HA3 -0.086 3.875 3.960 0.001 0.000 0.231 54 G C -0.782 174.194 174.900 0.128 0.000 1.338 54 G CA 0.053 45.139 45.100 -0.025 0.000 0.883 54 G HN 1.345 nan 8.290 nan 0.000 0.570 55 F N -3.504 116.324 119.950 -0.203 0.000 2.817 55 F HA 0.764 5.292 4.527 0.001 0.000 0.317 55 F C -1.247 174.275 175.800 -0.463 0.000 1.168 55 F CA -2.262 55.493 58.000 -0.408 0.000 0.911 55 F CB 0.686 39.375 39.000 -0.519 0.000 1.337 55 F HN 0.703 nan 8.300 nan 0.000 0.464 56 Y N -0.003 120.230 120.300 -0.111 0.000 2.429 56 Y HA 0.684 5.235 4.550 0.001 0.000 0.342 56 Y C 0.158 176.105 175.900 0.078 0.000 1.004 56 Y CA -0.915 57.122 58.100 -0.105 0.000 1.075 56 Y CB 2.333 40.666 38.460 -0.212 0.000 1.214 56 Y HN 0.899 nan 8.280 nan 0.000 0.455 57 T N 1.363 116.022 114.554 0.174 0.000 2.900 57 T HA 0.536 4.886 4.350 0.001 0.000 0.303 57 T C -1.242 173.397 174.700 -0.102 0.000 1.142 57 T CA -0.837 61.257 62.100 -0.010 0.000 1.007 57 T CB 0.870 69.823 68.868 0.141 0.000 1.156 57 T HN 0.645 nan 8.240 nan 0.000 0.490 58 S N 2.290 117.854 115.700 -0.226 0.000 2.451 58 S HA 0.820 5.290 4.470 0.001 0.000 0.301 58 S C -0.027 174.438 174.600 -0.225 0.000 1.116 58 S CA -0.561 57.519 58.200 -0.201 0.000 1.093 58 S CB 0.916 63.993 63.200 -0.205 0.000 1.017 58 S HN 1.015 nan 8.310 nan 0.000 0.482 59 V N 0.790 120.600 119.914 -0.173 0.000 3.155 59 V HA 0.589 4.709 4.120 0.001 0.000 0.313 59 V C 1.150 177.184 176.094 -0.099 0.000 1.162 59 V CA -1.003 61.212 62.300 -0.142 0.000 1.048 59 V CB 1.248 33.002 31.823 -0.114 0.000 1.092 59 V HN 0.785 nan 8.190 nan 0.000 0.447 60 Q N 1.498 121.268 119.800 -0.049 0.000 2.226 60 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 60 Q C 1.337 177.355 176.000 0.030 0.000 0.975 60 Q CA 2.262 58.054 55.803 -0.018 0.000 0.866 60 Q CB -0.405 28.362 28.738 0.049 0.000 0.915 60 Q HN 1.048 nan 8.270 nan 0.000 0.440 61 D N -2.346 118.106 120.400 0.086 0.000 2.325 61 D HA 0.133 4.774 4.640 0.001 0.000 0.234 61 D C 1.038 177.562 176.300 0.374 0.000 1.122 61 D CA 0.652 54.774 54.000 0.204 0.000 0.850 61 D CB -0.195 40.758 40.800 0.256 0.000 0.921 61 D HN 0.304 nan 8.370 nan 0.000 0.513 62 G N 0.145 109.058 108.800 0.189 0.000 2.284 62 G HA2 -0.341 3.620 3.960 0.001 0.000 0.247 62 G HA3 -0.341 3.620 3.960 0.001 0.000 0.247 62 G C 0.551 175.420 174.900 -0.051 0.000 1.012 62 G CA -0.019 45.188 45.100 0.178 0.000 0.618 62 G HN 0.486 nan 8.290 nan 0.000 0.521 63 R N -0.194 120.188 120.500 -0.197 0.000 2.738 63 R HA 0.449 4.789 4.340 0.001 0.000 0.268 63 R C -0.140 175.996 176.300 -0.274 0.000 1.062 63 R CA 0.124 55.963 56.100 -0.434 0.000 1.158 63 R CB 0.940 30.975 30.300 -0.441 0.000 1.046 63 R HN 0.095 nan 8.270 nan 0.000 0.493 64 V N 4.214 123.941 119.914 -0.312 0.000 2.350 64 V HA 0.213 4.334 4.120 0.001 0.000 0.285 64 V C 0.189 176.229 176.094 -0.089 0.000 1.014 64 V CA -0.500 61.717 62.300 -0.137 0.000 0.831 64 V CB 1.144 32.942 31.823 -0.042 0.000 1.000 64 V HN 0.577 nan 8.190 nan 0.000 0.433 65 I N 1.981 122.520 120.570 -0.052 0.000 2.822 65 I HA 0.716 4.887 4.170 0.001 0.000 0.312 65 I C -0.372 175.743 176.117 -0.003 0.000 1.011 65 I CA -1.106 60.184 61.300 -0.018 0.000 1.105 65 I CB 1.595 39.577 38.000 -0.030 0.000 1.291 65 I HN 0.675 nan 8.210 nan 0.000 0.474 66 K N 2.386 122.749 120.400 -0.063 0.000 2.450 66 K HA 0.337 4.658 4.320 0.001 0.000 0.257 66 K C -1.677 174.704 176.600 -0.366 0.000 0.953 66 K CA -0.643 55.411 56.287 -0.389 0.000 0.844 66 K CB 1.308 33.451 32.500 -0.595 0.000 1.103 66 K HN 0.848 nan 8.250 nan 0.000 0.429 67 Y N 3.330 123.124 120.300 -0.843 0.000 2.442 67 Y HA 0.021 4.572 4.550 0.001 0.000 0.330 67 Y C 0.716 176.128 175.900 -0.813 0.000 1.129 67 Y CA 0.405 57.771 58.100 -1.223 0.000 1.365 67 Y CB 0.917 38.241 38.460 -1.894 0.000 1.233 67 Y HN 0.625 nan 8.280 nan 0.000 0.529 68 E N 4.058 123.612 120.200 -1.077 0.000 2.481 68 E HA 0.292 4.643 4.350 0.001 0.000 0.198 68 E C 0.707 176.782 176.600 -0.874 0.000 1.027 68 E CA 0.495 56.432 56.400 -0.773 0.000 0.900 68 E CB 0.210 29.621 29.700 -0.482 0.000 0.993 68 E HN 0.918 nan 8.360 nan 0.000 0.482 69 G N 2.486 110.274 108.800 -1.686 0.000 2.612 69 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 69 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 69 G C -2.268 172.265 174.900 -0.612 0.000 1.274 69 G CA -0.523 43.968 45.100 -1.015 0.000 0.849 69 G HN -0.185 nan 8.290 nan 0.000 0.595 70 P HA -0.274 nan 4.420 nan 0.000 0.214 70 P C 1.956 179.218 177.300 -0.064 0.000 1.172 70 P CA 2.315 65.403 63.100 -0.020 0.000 0.925 70 P CB -0.483 31.228 31.700 0.019 0.000 0.793 71 N N -0.185 118.464 118.700 -0.084 0.000 2.184 71 N HA -0.229 4.512 4.740 0.001 0.000 0.188 71 N C 1.568 177.017 175.510 -0.103 0.000 0.923 71 N CA 2.473 55.471 53.050 -0.088 0.000 0.897 71 N CB -1.497 36.925 38.487 -0.107 0.000 1.060 71 N HN 0.151 nan 8.380 nan 0.000 0.763 72 S N -0.398 115.191 115.700 -0.184 0.000 2.540 72 S HA 0.397 4.867 4.470 0.001 0.000 0.222 72 S C 0.954 175.441 174.600 -0.189 0.000 1.008 72 S CA 0.464 58.559 58.200 -0.175 0.000 0.939 72 S CB 0.100 63.178 63.200 -0.202 0.000 0.865 72 S HN 0.978 nan 8.310 nan 0.000 0.499 73 G N 1.535 110.182 108.800 -0.255 0.000 2.598 73 G HA2 -0.274 3.687 3.960 0.001 0.000 0.269 73 G HA3 -0.274 3.687 3.960 0.001 0.000 0.269 73 G C -0.370 174.329 174.900 -0.334 0.000 1.289 73 G CA -0.123 44.870 45.100 -0.178 0.000 0.926 73 G HN 0.350 nan 8.290 nan 0.000 0.567 74 F N 0.008 119.963 119.950 0.010 0.000 2.378 74 F HA 0.624 5.152 4.527 0.001 0.000 0.325 74 F C 1.083 176.844 175.800 -0.065 0.000 1.097 74 F CA 0.183 58.161 58.000 -0.036 0.000 1.079 74 F CB 1.794 40.798 39.000 0.007 0.000 1.240 74 F HN 0.709 nan 8.300 nan 0.000 0.519 75 V N -1.760 118.214 119.914 0.099 0.000 3.114 75 V HA 0.545 4.666 4.120 0.001 0.000 0.308 75 V C -1.033 175.081 176.094 0.034 0.000 1.168 75 V CA -1.222 61.107 62.300 0.049 0.000 1.015 75 V CB 1.719 33.541 31.823 -0.002 0.000 1.050 75 V HN 0.543 nan 8.190 nan 0.000 0.433 76 D N 1.022 121.426 120.400 0.006 0.000 2.449 76 D HA 0.295 4.936 4.640 0.001 0.000 0.236 76 D C -0.165 176.102 176.300 -0.055 0.000 1.149 76 D CA 0.631 54.575 54.000 -0.093 0.000 0.878 76 D CB 1.009 41.758 40.800 -0.086 0.000 1.198 76 D HN 0.710 nan 8.370 nan 0.000 0.446 77 F N 0.774 120.511 119.950 -0.355 0.000 2.421 77 F HA 0.493 5.021 4.527 0.001 0.000 0.270 77 F C -0.243 175.265 175.800 -0.487 0.000 0.894 77 F CA 0.469 58.304 58.000 -0.275 0.000 1.128 77 F CB 0.176 39.135 39.000 -0.069 0.000 1.011 77 F HN 0.400 nan 8.300 nan 0.000 0.788 78 A N -0.811 121.577 122.820 -0.721 0.000 2.593 78 A HA 0.711 5.032 4.320 0.001 0.000 0.290 78 A C -2.281 174.642 177.584 -1.101 0.000 1.126 78 A CA -0.396 51.078 52.037 -0.938 0.000 0.695 78 A CB 0.708 19.389 19.000 -0.532 0.000 1.290 78 A HN 0.220 nan 8.150 nan 0.000 0.414 79 Y N -0.679 119.388 120.300 -0.389 0.000 2.330 79 Y HA 0.533 5.084 4.550 0.001 0.000 0.324 79 Y C 0.917 176.697 175.900 -0.199 0.000 1.093 79 Y CA -0.139 57.738 58.100 -0.373 0.000 1.103 79 Y CB 1.698 39.859 38.460 -0.498 0.000 1.183 79 Y HN 0.855 nan 8.280 nan 0.000 0.433 80 A N 1.570 124.386 122.820 -0.007 0.000 1.969 80 A HA -0.070 4.251 4.320 0.001 0.000 0.218 80 A C 1.339 178.856 177.584 -0.110 0.000 1.169 80 A CA 1.418 53.460 52.037 0.008 0.000 0.635 80 A CB -0.214 18.849 19.000 0.104 0.000 0.810 80 A HN 0.512 nan 8.150 nan 0.000 0.445 81 S N -0.119 115.446 115.700 -0.224 0.000 2.513 81 S HA 0.383 4.854 4.470 0.001 0.000 0.276 81 S C -1.394 173.010 174.600 -0.327 0.000 1.254 81 S CA -1.439 56.321 58.200 -0.733 0.000 1.053 81 S CB 1.098 63.899 63.200 -0.665 0.000 0.958 81 S HN 0.205 nan 8.310 nan 0.000 0.491 82 P HA -0.050 nan 4.420 nan 0.000 0.225 82 P C 0.113 177.035 177.300 -0.630 0.000 1.148 82 P CA 1.031 63.726 63.100 -0.675 0.000 0.779 82 P CB -0.101 31.047 31.700 -0.920 0.000 0.780 83 Y N -3.343 116.881 120.300 -0.128 0.000 2.458 83 Y HA 0.233 4.784 4.550 0.001 0.000 0.254 83 Y C 1.249 177.154 175.900 0.008 0.000 1.120 83 Y CA -1.616 56.432 58.100 -0.088 0.000 1.282 83 Y CB -1.102 37.309 38.460 -0.082 0.000 1.109 83 Y HN -0.128 nan 8.280 nan 0.000 0.526 84 W N 3.612 124.934 121.300 0.037 0.000 2.409 84 W HA 0.045 4.705 4.660 0.001 0.000 0.338 84 W C -0.210 176.269 176.519 -0.066 0.000 1.273 84 W CA 1.067 58.407 57.345 -0.008 0.000 1.299 84 W CB 0.076 29.461 29.460 -0.124 0.000 1.192 84 W HN 0.036 nan 8.180 nan 0.000 0.565 85 N N 4.353 122.686 118.700 -0.612 0.000 2.308 85 N HA 0.050 4.791 4.740 0.001 0.000 0.283 85 N C 0.522 175.499 175.510 -0.888 0.000 1.105 85 N CA -0.881 51.865 53.050 -0.507 0.000 0.840 85 N CB 2.019 40.382 38.487 -0.206 0.000 1.633 85 N HN 0.383 nan 8.380 nan 0.000 0.476 86 K N 1.041 121.116 120.400 -0.541 0.000 2.015 86 K HA -0.225 4.096 4.320 0.001 0.000 0.216 86 K C 1.821 178.249 176.600 -0.287 0.000 1.052 86 K CA 2.278 58.347 56.287 -0.363 0.000 0.937 86 K CB -0.147 32.321 32.500 -0.054 0.000 0.719 86 K HN 0.628 nan 8.250 nan 0.000 0.446 87 A N -0.133 122.588 122.820 -0.164 0.000 1.930 87 A HA -0.143 4.178 4.320 0.001 0.000 0.217 87 A C 1.992 179.534 177.584 -0.069 0.000 1.175 87 A CA 1.265 53.250 52.037 -0.086 0.000 0.627 87 A CB -0.572 18.403 19.000 -0.041 0.000 0.815 87 A HN 0.466 nan 8.150 nan 0.000 0.443 88 F N -0.571 119.221 119.950 -0.264 0.000 2.270 88 F HA -0.052 4.475 4.527 0.001 0.000 0.295 88 F C 2.173 177.795 175.800 -0.296 0.000 1.087 88 F CA 1.320 59.173 58.000 -0.245 0.000 1.365 88 F CB -0.105 38.750 39.000 -0.241 0.000 1.056 88 F HN 0.285 nan 8.300 nan 0.000 0.506 89 c N -0.603 117.717 118.600 -0.467 0.000 2.469 89 c HA 0.090 4.661 4.570 0.001 0.000 0.309 89 c C 1.006 174.921 174.090 -0.291 0.000 1.385 89 c CA -0.374 55.609 56.329 -0.576 0.000 1.890 89 c CB -0.815 40.973 42.510 -1.203 0.000 2.245 89 c HN 0.306 nan 8.230 nan 0.000 0.530 90 E N 1.761 121.804 120.200 -0.262 0.000 2.558 90 E HA -0.070 4.281 4.350 0.001 0.000 0.255 90 E C 0.007 176.632 176.600 0.041 0.000 0.968 90 E CA 0.516 56.982 56.400 0.109 0.000 0.939 90 E CB -0.171 29.613 29.700 0.141 0.000 0.921 90 E HN 0.588 nan 8.360 nan 0.000 0.477 91 N N 1.420 120.177 118.700 0.093 0.000 2.828 91 N HA -0.263 4.478 4.740 0.001 0.000 0.248 91 N C -0.454 175.037 175.510 -0.032 0.000 1.044 91 N CA 0.664 53.731 53.050 0.029 0.000 0.851 91 N CB -0.988 37.507 38.487 0.014 0.000 1.136 91 N HN 0.483 nan 8.380 nan 0.000 0.572 92 S N -0.022 115.639 115.700 -0.065 0.000 2.558 92 S HA 0.213 4.683 4.470 0.001 0.000 0.288 92 S C 1.311 175.856 174.600 -0.093 0.000 1.318 92 S CA 0.707 58.830 58.200 -0.129 0.000 1.056 92 S CB 0.937 64.011 63.200 -0.210 0.000 0.853 92 S HN 0.309 nan 8.310 nan 0.000 0.505 93 T N -0.308 114.176 114.554 -0.116 0.000 3.040 93 T HA 0.231 4.582 4.350 0.001 0.000 0.266 93 T C -0.560 174.082 174.700 -0.097 0.000 1.005 93 T CA -0.495 61.543 62.100 -0.104 0.000 0.906 93 T CB -0.327 68.454 68.868 -0.145 0.000 1.082 93 T HN 0.582 nan 8.240 nan 0.000 0.531 94 D N 2.545 122.873 120.400 -0.119 0.000 2.451 94 D HA 0.398 5.039 4.640 0.001 0.000 0.254 94 D C 1.363 177.607 176.300 -0.093 0.000 1.204 94 D CA 0.164 54.098 54.000 -0.109 0.000 0.896 94 D CB 0.983 41.698 40.800 -0.141 0.000 1.136 94 D HN 0.328 nan 8.370 nan 0.000 0.499 95 A N 3.436 126.221 122.820 -0.058 0.000 2.019 95 A HA -0.214 4.107 4.320 0.001 0.000 0.219 95 A C 1.646 179.194 177.584 -0.060 0.000 1.164 95 A CA 1.125 53.137 52.037 -0.041 0.000 0.644 95 A CB -0.193 18.801 19.000 -0.010 0.000 0.805 95 A HN 0.473 nan 8.150 nan 0.000 0.449 96 E N -0.049 120.118 120.200 -0.055 0.000 2.427 96 E HA 0.010 4.361 4.350 0.001 0.000 0.196 96 E C 1.585 178.157 176.600 -0.048 0.000 1.028 96 E CA 0.689 57.065 56.400 -0.040 0.000 0.864 96 E CB -0.099 29.591 29.700 -0.016 0.000 0.813 96 E HN 0.582 nan 8.360 nan 0.000 0.514 97 K N 0.525 120.866 120.400 -0.099 0.000 2.366 97 K HA 0.085 4.406 4.320 0.001 0.000 0.198 97 K C 1.701 178.246 176.600 -0.092 0.000 1.044 97 K CA 0.189 56.403 56.287 -0.121 0.000 0.973 97 K CB 0.155 32.456 32.500 -0.333 0.000 0.767 97 K HN 0.041 nan 8.250 nan 0.000 0.475 98 R N 0.302 120.684 120.500 -0.196 0.000 2.081 98 R HA -0.106 4.235 4.340 0.001 0.000 0.235 98 R C -0.966 174.971 176.300 -0.604 0.000 1.131 98 R CA 1.174 57.045 56.100 -0.382 0.000 0.960 98 R CB -1.216 28.789 30.300 -0.493 0.000 0.856 98 R HN 0.128 nan 8.270 nan 0.000 0.436 99 P HA -0.156 nan 4.420 nan 0.000 0.216 99 P C 1.105 178.467 177.300 0.104 0.000 1.150 99 P CA 1.360 64.248 63.100 -0.353 0.000 0.843 99 P CB 0.046 31.675 31.700 -0.118 0.000 0.787 100 L N -2.220 119.093 121.223 0.150 0.000 2.202 100 L HA -0.020 4.321 4.340 0.001 0.000 0.205 100 L C 2.180 179.262 176.870 0.353 0.000 1.083 100 L CA 0.955 55.965 54.840 0.284 0.000 0.790 100 L CB -0.758 41.363 42.059 0.104 0.000 0.942 100 L HN -0.021 nan 8.230 nan 0.000 0.452 101 c N 0.233 118.997 118.600 0.274 0.000 2.539 101 c HA 0.367 4.937 4.570 0.001 0.000 0.268 101 c C 1.415 175.727 174.090 0.371 0.000 1.395 101 c CA 0.172 56.674 56.329 0.289 0.000 1.757 101 c CB -1.470 41.136 42.510 0.160 0.000 1.851 101 c HN 0.715 nan 8.230 nan 0.000 0.545 102 G N 0.540 109.562 108.800 0.372 0.000 2.829 102 G HA2 -0.068 3.893 3.960 0.001 0.000 0.628 102 G HA3 -0.068 3.893 3.960 0.001 0.000 0.628 102 G C -0.620 174.468 174.900 0.312 0.000 1.412 102 G CA -0.457 44.920 45.100 0.463 0.000 0.864 102 G HN 0.410 nan 8.290 nan 0.000 0.544 103 R N 0.166 120.892 120.500 0.377 0.000 2.745 103 R HA 0.445 4.786 4.340 0.001 0.000 0.290 103 R C -0.494 175.898 176.300 0.154 0.000 1.260 103 R CA -0.232 55.991 56.100 0.204 0.000 1.045 103 R CB 0.758 31.203 30.300 0.243 0.000 1.257 103 R HN 0.772 nan 8.270 nan 0.000 0.400 104 T N 4.186 118.738 114.554 -0.003 0.000 2.817 104 T HA 0.247 4.598 4.350 0.001 0.000 0.293 104 T C 0.761 175.365 174.700 -0.161 0.000 0.964 104 T CA 0.151 62.262 62.100 0.018 0.000 1.085 104 T CB 0.523 69.380 68.868 -0.018 0.000 0.921 104 T HN 0.395 nan 8.240 nan 0.000 0.502 105 Y N 1.029 121.341 120.300 0.021 0.000 2.497 105 Y HA 0.266 4.817 4.550 0.002 0.000 0.265 105 Y C 0.970 176.768 175.900 -0.170 0.000 1.111 105 Y CA -0.215 57.847 58.100 -0.064 0.000 1.288 105 Y CB 0.827 39.306 38.460 0.031 0.000 1.082 105 Y HN 0.518 nan 8.280 nan 0.000 0.536 106 D N -0.692 119.707 120.400 -0.002 0.000 2.685 106 D HA 0.383 5.024 4.640 0.001 0.000 0.236 106 D C -1.541 174.758 176.300 -0.002 0.000 1.233 106 D CA -0.299 53.681 54.000 -0.033 0.000 0.760 106 D CB 1.730 42.526 40.800 -0.008 0.000 1.410 106 D HN -0.146 nan 8.370 nan 0.000 0.439 107 I N -0.879 119.688 120.570 -0.005 0.000 2.722 107 I HA 0.905 5.075 4.170 0.001 0.000 0.295 107 I C -0.722 175.422 176.117 0.045 0.000 1.161 107 I CA -0.667 60.639 61.300 0.010 0.000 1.032 107 I CB 1.094 39.080 38.000 -0.023 0.000 1.244 107 I HN 0.410 nan 8.210 nan 0.000 0.421 108 S N 2.840 118.586 115.700 0.076 0.000 2.677 108 S HA 0.611 5.082 4.470 0.001 0.000 0.283 108 S C -1.400 173.280 174.600 0.133 0.000 1.159 108 S CA -0.357 57.911 58.200 0.114 0.000 1.001 108 S CB 1.079 64.347 63.200 0.112 0.000 1.032 108 S HN 0.884 nan 8.310 nan 0.000 0.487 109 Y N 4.365 124.682 120.300 0.028 0.000 2.319 109 Y HA 0.366 4.917 4.550 0.001 0.000 0.328 109 Y C 0.695 176.647 175.900 0.087 0.000 1.133 109 Y CA 0.128 58.237 58.100 0.015 0.000 1.265 109 Y CB 0.699 39.114 38.460 -0.075 0.000 1.218 109 Y HN 0.654 nan 8.280 nan 0.000 0.508 110 N N 6.177 124.917 118.700 0.067 0.000 2.645 110 N HA 0.075 4.816 4.740 0.001 0.000 0.233 110 N C 0.272 175.928 175.510 0.244 0.000 1.058 110 N CA 0.108 53.246 53.050 0.146 0.000 0.942 110 N CB 0.359 38.935 38.487 0.149 0.000 1.210 110 N HN 0.886 nan 8.380 nan 0.000 0.512 111 L N 1.974 123.377 121.223 0.301 0.000 2.079 111 L HA -0.235 4.106 4.340 0.001 0.000 0.210 111 L C 2.324 179.306 176.870 0.188 0.000 1.081 111 L CA 1.048 56.056 54.840 0.280 0.000 0.752 111 L CB -0.287 41.880 42.059 0.180 0.000 0.896 111 L HN 0.454 nan 8.230 nan 0.000 0.433 112 Q N 0.947 120.828 119.800 0.135 0.000 2.096 112 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 112 Q C 1.214 177.273 176.000 0.098 0.000 0.982 112 Q CA 1.932 57.793 55.803 0.098 0.000 0.850 112 Q CB -0.731 28.051 28.738 0.073 0.000 0.901 112 Q HN 0.844 nan 8.270 nan 0.000 0.422 113 N N -0.857 117.905 118.700 0.103 0.000 2.235 113 N HA 0.070 4.811 4.740 0.001 0.000 0.231 113 N C -0.870 174.687 175.510 0.079 0.000 1.177 113 N CA -0.156 52.944 53.050 0.083 0.000 0.874 113 N CB 0.120 38.648 38.487 0.068 0.000 1.097 113 N HN 0.038 nan 8.380 nan 0.000 0.518 114 N N 1.309 120.090 118.700 0.134 0.000 2.667 114 N HA -0.177 4.564 4.740 0.001 0.000 0.263 114 N C -1.373 174.073 175.510 -0.108 0.000 1.038 114 N CA 0.762 53.907 53.050 0.159 0.000 0.749 114 N CB -0.402 38.212 38.487 0.211 0.000 0.892 114 N HN 0.549 nan 8.380 nan 0.000 0.546 115 Q N 0.395 120.003 119.800 -0.320 0.000 2.356 115 Q HA 0.488 4.829 4.340 0.001 0.000 0.270 115 Q C -1.087 174.509 176.000 -0.673 0.000 1.058 115 Q CA -0.959 54.612 55.803 -0.387 0.000 0.802 115 Q CB 2.466 31.076 28.738 -0.214 0.000 1.303 115 Q HN 0.233 nan 8.270 nan 0.000 0.444 116 L N 2.653 123.498 121.223 -0.630 0.000 2.272 116 L HA 0.404 4.744 4.340 0.001 0.000 0.289 116 L C -1.688 174.974 176.870 -0.347 0.000 1.032 116 L CA -0.294 54.239 54.840 -0.513 0.000 0.810 116 L CB 0.379 42.239 42.059 -0.333 0.000 1.205 116 L HN 0.461 nan 8.230 nan 0.000 0.422 117 Y N 4.981 125.168 120.300 -0.189 0.000 2.327 117 Y HA 0.550 5.101 4.550 0.001 0.000 0.336 117 Y C 0.370 176.211 175.900 -0.098 0.000 1.035 117 Y CA -0.356 57.668 58.100 -0.127 0.000 1.165 117 Y CB 1.361 39.760 38.460 -0.102 0.000 1.181 117 Y HN 0.403 nan 8.280 nan 0.000 0.494 118 I N 3.960 124.528 120.570 -0.004 0.000 2.412 118 I HA 0.491 4.662 4.170 0.001 0.000 0.296 118 I C -0.356 175.767 176.117 0.011 0.000 0.987 118 I CA -1.116 60.183 61.300 -0.002 0.000 1.180 118 I CB 1.338 39.322 38.000 -0.028 0.000 1.340 118 I HN 0.509 nan 8.210 nan 0.000 0.455 119 V N 1.181 121.118 119.914 0.038 0.000 2.495 119 V HA 0.751 4.872 4.120 0.001 0.000 0.298 119 V C -0.734 175.451 176.094 0.152 0.000 1.031 119 V CA -0.434 61.905 62.300 0.065 0.000 0.871 119 V CB 1.738 33.598 31.823 0.061 0.000 0.988 119 V HN 0.919 nan 8.190 nan 0.000 0.432 120 D N 2.822 123.335 120.400 0.189 0.000 2.879 120 D HA 0.212 4.852 4.640 0.001 0.000 0.236 120 D C 0.704 177.138 176.300 0.223 0.000 1.171 120 D CA -0.311 53.846 54.000 0.262 0.000 0.868 120 D CB 2.718 43.667 40.800 0.249 0.000 1.598 120 D HN 0.745 nan 8.370 nan 0.000 0.497 121 C N 3.629 123.109 119.300 0.299 0.000 2.403 121 C HA -0.166 4.295 4.460 0.001 0.000 0.279 121 C C 1.684 176.393 174.990 -0.470 0.000 1.269 121 C CA 0.942 59.928 59.018 -0.053 0.000 1.774 121 C CB -1.218 26.343 27.740 -0.299 0.000 1.993 121 C HN 0.684 nan 8.230 nan 0.000 0.496 122 Y N -3.001 117.220 120.300 -0.130 0.000 2.535 122 Y HA 0.243 4.793 4.550 0.001 0.000 0.266 122 Y C 1.547 176.839 175.900 -1.014 0.000 1.088 122 Y CA 0.483 58.303 58.100 -0.466 0.000 1.285 122 Y CB -0.119 38.179 38.460 -0.271 0.000 1.166 122 Y HN 0.292 nan 8.280 nan 0.000 0.525 123 Y N -0.678 119.524 120.300 -0.163 0.000 2.584 123 Y HA 0.212 4.763 4.550 0.002 0.000 0.254 123 Y C 0.479 176.331 175.900 -0.080 0.000 1.177 123 Y CA -0.862 57.161 58.100 -0.128 0.000 1.216 123 Y CB -0.384 38.103 38.460 0.045 0.000 1.172 123 Y HN 0.057 nan 8.280 nan 0.000 0.529 124 H N -1.225 117.973 119.070 0.214 0.000 1.452 124 H HA -0.287 4.270 4.556 0.001 0.000 0.090 124 H C -0.123 175.277 175.328 0.120 0.000 2.921 124 H CA 0.739 56.924 56.048 0.229 0.000 1.901 124 H CB -1.031 28.937 29.762 0.343 0.000 2.257 124 H HN 0.164 nan 8.280 nan 0.000 0.961 125 L N 2.351 123.693 121.223 0.198 0.000 2.360 125 L HA 0.395 4.736 4.340 0.001 0.000 0.276 125 L C 0.354 177.172 176.870 -0.086 0.000 1.121 125 L CA 0.855 55.626 54.840 -0.115 0.000 0.845 125 L CB 0.297 42.089 42.059 -0.444 0.000 1.143 125 L HN 0.728 nan 8.230 nan 0.000 0.452 126 S N 3.676 119.320 115.700 -0.092 0.000 2.625 126 S HA 0.808 5.279 4.470 0.001 0.000 0.271 126 S C -1.075 173.410 174.600 -0.193 0.000 1.161 126 S CA -0.738 57.396 58.200 -0.110 0.000 0.820 126 S CB 1.504 64.679 63.200 -0.041 0.000 1.137 126 S HN 0.694 nan 8.310 nan 0.000 0.470 127 V N 0.437 120.190 119.914 -0.270 0.000 2.876 127 V HA 0.901 5.022 4.120 0.001 0.000 0.312 127 V C -1.207 174.691 176.094 -0.326 0.000 1.085 127 V CA -0.518 61.494 62.300 -0.479 0.000 0.945 127 V CB 1.794 33.180 31.823 -0.727 0.000 1.017 127 V HN 1.140 nan 8.190 nan 0.000 0.428 128 V N 5.177 124.892 119.914 -0.331 0.000 2.914 128 V HA 0.924 5.044 4.120 0.001 0.000 0.314 128 V C 0.660 176.629 176.094 -0.209 0.000 1.084 128 V CA 0.379 62.536 62.300 -0.239 0.000 0.963 128 V CB 2.085 33.769 31.823 -0.232 0.000 1.025 128 V HN 1.196 nan 8.190 nan 0.000 0.432 129 G N 2.005 110.712 108.800 -0.155 0.000 2.570 129 G HA2 0.257 4.218 3.960 0.001 0.000 0.276 129 G HA3 0.257 4.218 3.960 0.001 0.000 0.276 129 G C 1.267 176.183 174.900 0.026 0.000 1.346 129 G CA 0.381 45.431 45.100 -0.083 0.000 1.034 129 G HN 1.436 nan 8.290 nan 0.000 0.512 130 S N -0.677 115.078 115.700 0.092 0.000 2.419 130 S HA -0.125 4.346 4.470 0.001 0.000 0.233 130 S C 1.497 176.288 174.600 0.318 0.000 1.016 130 S CA 1.932 60.276 58.200 0.240 0.000 0.974 130 S CB -0.184 63.121 63.200 0.176 0.000 0.786 130 S HN 0.584 nan 8.310 nan 0.000 0.492 131 E N 1.308 121.575 120.200 0.113 0.000 2.451 131 E HA 0.462 4.812 4.350 0.001 0.000 0.194 131 E C 1.219 177.680 176.600 -0.231 0.000 1.027 131 E CA 0.073 56.499 56.400 0.044 0.000 0.914 131 E CB -1.106 28.603 29.700 0.016 0.000 1.054 131 E HN 0.574 nan 8.360 nan 0.000 0.461 132 G N 0.418 108.840 108.800 -0.631 0.000 2.547 132 G HA2 0.096 4.057 3.960 0.001 0.000 0.271 132 G HA3 0.096 4.057 3.960 0.001 0.000 0.271 132 G C 0.645 175.159 174.900 -0.644 0.000 1.209 132 G CA 0.566 44.844 45.100 -1.369 0.000 0.959 132 G HN 1.376 nan 8.290 nan 0.000 0.563 133 G N -2.422 106.039 108.800 -0.566 0.000 2.685 133 G HA2 0.214 4.175 3.960 0.001 0.000 0.387 133 G HA3 0.214 4.175 3.960 0.001 0.000 0.387 133 G C -0.185 174.589 174.900 -0.209 0.000 1.324 133 G CA 0.411 45.362 45.100 -0.249 0.000 0.878 133 G HN 1.691 nan 8.290 nan 0.000 0.527 134 H N 0.472 119.562 119.070 0.034 0.000 2.886 134 H HA 0.452 5.009 4.556 0.001 0.000 0.329 134 H C 1.194 176.467 175.328 -0.091 0.000 1.044 134 H CA 0.659 56.715 56.048 0.012 0.000 1.456 134 H CB 0.892 30.632 29.762 -0.037 0.000 1.464 134 H HN 0.995 nan 8.280 nan 0.000 0.573 135 A N 3.649 126.462 122.820 -0.012 0.000 2.425 135 A HA 0.123 4.444 4.320 0.001 0.000 0.242 135 A C 0.576 178.126 177.584 -0.057 0.000 1.077 135 A CA -0.260 51.733 52.037 -0.074 0.000 0.781 135 A CB 0.183 19.135 19.000 -0.080 0.000 1.020 135 A HN 0.702 nan 8.150 nan 0.000 0.494 136 T N 2.069 116.573 114.554 -0.085 0.000 2.851 136 T HA 0.236 4.587 4.350 0.001 0.000 0.298 136 T C 0.250 174.912 174.700 -0.063 0.000 0.977 136 T CA 0.270 62.329 62.100 -0.068 0.000 1.126 136 T CB 0.331 69.154 68.868 -0.076 0.000 0.916 136 T HN 0.654 nan 8.240 nan 0.000 0.529 137 Q N 3.484 123.268 119.800 -0.026 0.000 2.267 137 Q HA 0.334 4.675 4.340 0.001 0.000 0.255 137 Q C 0.435 176.415 176.000 -0.033 0.000 0.923 137 Q CA -0.389 55.412 55.803 -0.004 0.000 0.925 137 Q CB 0.632 29.405 28.738 0.058 0.000 1.195 137 Q HN 0.696 nan 8.270 nan 0.000 0.417 138 L N 1.994 123.162 121.223 -0.092 0.000 2.349 138 L HA 0.468 4.809 4.340 0.001 0.000 0.200 138 L C 0.185 176.952 176.870 -0.172 0.000 1.064 138 L CA 0.297 55.019 54.840 -0.197 0.000 0.821 138 L CB 0.514 42.301 42.059 -0.453 0.000 1.027 138 L HN 0.687 nan 8.230 nan 0.000 0.476 139 A N -0.994 121.757 122.820 -0.116 0.000 2.577 139 A HA 0.483 4.804 4.320 0.001 0.000 0.297 139 A C -0.001 177.594 177.584 0.018 0.000 1.060 139 A CA 0.170 52.194 52.037 -0.020 0.000 0.697 139 A CB 0.851 19.894 19.000 0.072 0.000 1.281 139 A HN 0.140 nan 8.150 nan 0.000 0.402 140 T N -2.309 112.061 114.554 -0.306 0.000 3.058 140 T HA 0.539 4.890 4.350 0.001 0.000 0.278 140 T C 0.535 174.351 174.700 -1.474 0.000 0.974 140 T CA 0.773 62.426 62.100 -0.745 0.000 0.893 140 T CB -0.464 68.111 68.868 -0.489 0.000 1.138 140 T HN 2.176 nan 8.240 nan 0.000 0.529 141 S N -0.490 114.411 115.700 -1.331 0.000 2.643 141 S HA 0.768 5.239 4.470 0.001 0.000 0.270 141 S C -1.924 172.416 174.600 -0.434 0.000 1.166 141 S CA -0.529 56.972 58.200 -1.164 0.000 0.815 141 S CB 1.843 64.718 63.200 -0.542 0.000 1.139 141 S HN 0.478 nan 8.310 nan 0.000 0.472 142 V N 0.877 120.740 119.914 -0.084 0.000 3.114 142 V HA 0.535 4.656 4.120 0.001 0.000 0.308 142 V C -1.058 175.056 176.094 0.033 0.000 1.168 142 V CA -0.204 62.146 62.300 0.083 0.000 1.015 142 V CB 1.809 33.764 31.823 0.219 0.000 1.050 142 V HN 1.149 nan 8.190 nan 0.000 0.433 143 D N 3.445 123.864 120.400 0.032 0.000 2.782 143 D HA -0.187 4.454 4.640 0.001 0.000 0.231 143 D C 1.096 177.394 176.300 -0.003 0.000 1.163 143 D CA 2.104 56.114 54.000 0.017 0.000 0.680 143 D CB -1.110 39.704 40.800 0.023 0.000 1.062 143 D HN 1.660 nan 8.370 nan 0.000 0.425 144 G N -1.858 106.927 108.800 -0.024 0.000 2.198 144 G HA2 -0.249 3.712 3.960 0.001 0.000 0.260 144 G HA3 -0.249 3.712 3.960 0.001 0.000 0.260 144 G C 0.216 175.086 174.900 -0.051 0.000 1.025 144 G CA 0.332 45.407 45.100 -0.043 0.000 0.769 144 G HN 0.668 nan 8.290 nan 0.000 0.507 145 V N 1.006 120.887 119.914 -0.055 0.000 2.407 145 V HA 0.481 4.602 4.120 0.001 0.000 0.291 145 V C -1.847 174.191 176.094 -0.094 0.000 1.018 145 V CA -1.798 60.474 62.300 -0.046 0.000 0.842 145 V CB 2.166 33.987 31.823 -0.003 0.000 0.996 145 V HN 0.119 nan 8.190 nan 0.000 0.426 146 P HA 0.275 nan 4.420 nan 0.000 0.272 146 P C -0.657 176.578 177.300 -0.109 0.000 1.223 146 P CA -0.257 62.694 63.100 -0.248 0.000 0.784 146 P CB 0.351 31.946 31.700 -0.176 0.000 0.923 147 F N 1.092 120.970 119.950 -0.119 0.000 2.410 147 F HA 0.271 4.798 4.527 0.001 0.000 0.334 147 F C 1.776 177.615 175.800 0.065 0.000 1.134 147 F CA -0.036 57.962 58.000 -0.004 0.000 1.227 147 F CB 0.041 39.088 39.000 0.079 0.000 1.194 147 F HN 0.245 nan 8.300 nan 0.000 0.571 148 K N 0.727 121.315 120.400 0.313 0.000 2.367 148 K HA 0.020 4.341 4.320 0.001 0.000 0.198 148 K C -0.759 175.981 176.600 0.233 0.000 1.132 148 K CA 0.602 57.020 56.287 0.218 0.000 0.941 148 K CB 0.708 33.298 32.500 0.151 0.000 1.052 148 K HN 0.683 nan 8.250 nan 0.000 0.507 149 W N 2.745 124.052 121.300 0.011 0.000 2.534 149 W HA 0.341 5.001 4.660 0.001 0.000 0.292 149 W C -1.476 175.008 176.519 -0.058 0.000 1.027 149 W CA -1.391 55.895 57.345 -0.099 0.000 1.304 149 W CB -0.400 28.958 29.460 -0.169 0.000 1.187 149 W HN -0.201 nan 8.180 nan 0.000 0.356 150 L N 5.422 126.809 121.223 0.273 0.000 2.456 150 L HA 0.016 4.357 4.340 0.001 0.000 0.272 150 L C 0.581 177.510 176.870 0.098 0.000 1.189 150 L CA 0.325 55.240 54.840 0.125 0.000 0.846 150 L CB 0.450 42.610 42.059 0.169 0.000 1.111 150 L HN 0.563 nan 8.230 nan 0.000 0.475 151 Y N 2.092 122.293 120.300 -0.165 0.000 2.664 151 Y HA 0.479 5.030 4.550 0.001 0.000 0.278 151 Y C 0.600 176.529 175.900 0.048 0.000 1.130 151 Y CA 0.341 58.350 58.100 -0.151 0.000 1.260 151 Y CB 0.861 39.057 38.460 -0.440 0.000 1.369 151 Y HN 0.606 nan 8.280 nan 0.000 0.499 152 A N 0.096 123.030 122.820 0.189 0.000 2.527 152 A HA 0.750 5.071 4.320 0.001 0.000 0.293 152 A C -1.948 175.744 177.584 0.180 0.000 1.117 152 A CA -0.320 51.807 52.037 0.150 0.000 0.723 152 A CB 1.636 20.765 19.000 0.215 0.000 1.313 152 A HN 0.178 nan 8.150 nan 0.000 0.411 153 V N -0.531 119.478 119.914 0.158 0.000 3.178 153 V HA 0.895 5.016 4.120 0.001 0.000 0.302 153 V C -0.826 175.362 176.094 0.156 0.000 1.262 153 V CA 0.528 62.934 62.300 0.177 0.000 1.030 153 V CB 2.306 34.195 31.823 0.110 0.000 1.074 153 V HN 1.624 nan 8.190 nan 0.000 0.438 154 T N 2.550 117.203 114.554 0.165 0.000 2.840 154 T HA 0.643 4.994 4.350 0.001 0.000 0.317 154 T C -1.896 172.869 174.700 0.109 0.000 1.401 154 T CA -0.123 62.063 62.100 0.144 0.000 1.028 154 T CB 1.578 70.547 68.868 0.168 0.000 1.317 154 T HN 1.089 nan 8.240 nan 0.000 0.495 155 V N 2.812 122.768 119.914 0.069 0.000 2.444 155 V HA 0.504 4.625 4.120 0.001 0.000 0.294 155 V C -0.258 175.877 176.094 0.067 0.000 1.022 155 V CA -1.013 61.284 62.300 -0.005 0.000 0.850 155 V CB 1.580 33.358 31.823 -0.076 0.000 0.992 155 V HN 0.895 nan 8.190 nan 0.000 0.426 156 D N 4.355 124.817 120.400 0.105 0.000 2.383 156 D HA 0.087 4.727 4.640 0.001 0.000 0.245 156 D C 1.323 177.657 176.300 0.056 0.000 1.263 156 D CA -0.005 54.057 54.000 0.104 0.000 0.936 156 D CB 1.206 42.119 40.800 0.189 0.000 1.053 156 D HN 0.506 nan 8.370 nan 0.000 0.507 157 Q N 3.024 122.853 119.800 0.049 0.000 2.217 157 Q HA -0.234 4.106 4.340 0.001 0.000 0.209 157 Q C 1.732 177.754 176.000 0.037 0.000 0.988 157 Q CA 1.087 56.918 55.803 0.046 0.000 0.878 157 Q CB -0.134 28.634 28.738 0.049 0.000 0.909 157 Q HN 0.601 nan 8.270 nan 0.000 0.424 158 R N 0.160 120.678 120.500 0.031 0.000 2.090 158 R HA -0.085 4.256 4.340 0.001 0.000 0.228 158 R C 1.813 178.131 176.300 0.031 0.000 1.110 158 R CA 1.747 57.863 56.100 0.027 0.000 0.973 158 R CB 0.162 30.474 30.300 0.019 0.000 0.869 158 R HN 0.394 nan 8.270 nan 0.000 0.440 159 T N -5.030 109.547 114.554 0.038 0.000 3.010 159 T HA 0.233 4.584 4.350 0.001 0.000 0.257 159 T C 1.223 175.931 174.700 0.012 0.000 1.020 159 T CA 0.523 62.642 62.100 0.033 0.000 0.938 159 T CB 1.030 69.930 68.868 0.054 0.000 1.049 159 T HN 0.347 nan 8.240 nan 0.000 0.522 160 G N 1.563 110.367 108.800 0.006 0.000 2.189 160 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 160 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 160 G C 0.264 175.108 174.900 -0.094 0.000 0.975 160 G CA 0.216 45.299 45.100 -0.028 0.000 0.644 160 G HN 0.689 nan 8.290 nan 0.000 0.537 161 I N 0.625 121.153 120.570 -0.070 0.000 2.634 161 I HA 0.460 4.631 4.170 0.001 0.000 0.284 161 I C 1.022 177.003 176.117 -0.226 0.000 1.124 161 I CA -0.700 60.499 61.300 -0.167 0.000 1.417 161 I CB 1.342 39.247 38.000 -0.160 0.000 1.396 161 I HN 0.183 nan 8.210 nan 0.000 0.571 162 V N 6.333 126.061 119.914 -0.310 0.000 2.398 162 V HA 0.457 4.578 4.120 0.001 0.000 0.286 162 V C -0.744 175.219 176.094 -0.217 0.000 1.026 162 V CA -0.567 61.609 62.300 -0.207 0.000 0.868 162 V CB 1.122 32.838 31.823 -0.178 0.000 0.982 162 V HN 0.721 nan 8.190 nan 0.000 0.443 163 Y N 5.802 126.198 120.300 0.159 0.000 2.409 163 Y HA 0.801 5.352 4.550 0.001 0.000 0.339 163 Y C -0.022 176.039 175.900 0.269 0.000 1.033 163 Y CA -0.791 57.414 58.100 0.175 0.000 1.094 163 Y CB 1.739 40.221 38.460 0.038 0.000 1.210 163 Y HN 0.692 nan 8.280 nan 0.000 0.456 164 F N -1.730 118.261 119.950 0.068 0.000 2.985 164 F HA 0.827 5.355 4.527 0.001 0.000 0.322 164 F C -1.251 174.509 175.800 -0.067 0.000 1.187 164 F CA -1.083 56.914 58.000 -0.004 0.000 0.910 164 F CB 1.857 40.824 39.000 -0.055 0.000 1.411 164 F HN 0.263 nan 8.300 nan 0.000 0.492 165 T N 0.320 114.866 114.554 -0.014 0.000 2.916 165 T HA 0.389 4.740 4.350 0.001 0.000 0.298 165 T C -2.231 172.364 174.700 -0.176 0.000 1.031 165 T CA -0.373 61.623 62.100 -0.172 0.000 0.993 165 T CB 1.678 70.513 68.868 -0.056 0.000 1.045 165 T HN 0.819 nan 8.240 nan 0.000 0.454 166 D N 1.745 121.988 120.400 -0.261 0.000 2.375 166 D HA 0.407 5.048 4.640 0.001 0.000 0.247 166 D C 1.146 177.319 176.300 -0.211 0.000 1.061 166 D CA -0.631 53.247 54.000 -0.203 0.000 0.834 166 D CB 1.834 42.526 40.800 -0.179 0.000 1.247 166 D HN 0.249 nan 8.370 nan 0.000 0.489 167 V N 1.902 121.640 119.914 -0.294 0.000 2.649 167 V HA 0.235 4.356 4.120 0.001 0.000 0.248 167 V C 0.459 176.474 176.094 -0.131 0.000 1.054 167 V CA 1.432 63.516 62.300 -0.360 0.000 1.073 167 V CB -0.012 31.326 31.823 -0.809 0.000 0.699 167 V HN 0.401 nan 8.190 nan 0.000 0.463 168 S N -0.997 114.704 115.700 0.003 0.000 2.588 168 S HA 0.508 4.979 4.470 0.001 0.000 0.275 168 S C 0.584 175.236 174.600 0.087 0.000 1.130 168 S CA 0.177 58.428 58.200 0.085 0.000 0.855 168 S CB 1.931 65.254 63.200 0.204 0.000 1.116 168 S HN 0.685 nan 8.310 nan 0.000 0.472 169 T N 1.456 116.045 114.554 0.058 0.000 3.107 169 T HA 0.308 4.659 4.350 0.001 0.000 0.249 169 T C 1.340 176.037 174.700 -0.003 0.000 1.096 169 T CA 0.183 62.309 62.100 0.043 0.000 1.012 169 T CB -0.113 68.771 68.868 0.025 0.000 0.977 169 T HN 0.422 nan 8.240 nan 0.000 0.527 170 L N -1.548 119.652 121.223 -0.040 0.000 2.519 170 L HA 0.461 4.802 4.340 0.001 0.000 0.194 170 L C -0.296 176.378 176.870 -0.328 0.000 1.072 170 L CA -0.078 54.610 54.840 -0.254 0.000 0.845 170 L CB 0.662 42.454 42.059 -0.446 0.000 1.138 170 L HN 0.175 nan 8.230 nan 0.000 0.487 171 Y N 0.151 120.503 120.300 0.087 0.000 2.409 171 Y HA 0.330 4.881 4.550 0.001 0.000 0.339 171 Y C -0.163 175.813 175.900 0.126 0.000 1.033 171 Y CA -1.765 56.391 58.100 0.093 0.000 1.094 171 Y CB 1.070 39.592 38.460 0.103 0.000 1.210 171 Y HN 0.118 nan 8.280 nan 0.000 0.456 172 D N -0.863 119.656 120.400 0.198 0.000 2.539 172 D HA 0.143 4.784 4.640 0.001 0.000 0.280 172 D C 0.593 176.736 176.300 -0.262 0.000 1.208 172 D CA -0.330 53.673 54.000 0.006 0.000 1.088 172 D CB 0.303 40.988 40.800 -0.191 0.000 1.149 172 D HN 0.459 nan 8.370 nan 0.000 0.596 173 D N -0.957 118.948 120.400 -0.825 0.000 3.000 173 D HA -0.272 4.369 4.640 0.001 0.000 0.196 173 D C 1.561 177.574 176.300 -0.478 0.000 1.110 173 D CA 2.225 55.629 54.000 -0.994 0.000 0.873 173 D CB -0.002 40.573 40.800 -0.375 0.000 0.948 173 D HN 0.513 nan 8.370 nan 0.000 0.496 174 R N -0.953 119.447 120.500 -0.168 0.000 2.359 174 R HA 0.320 4.661 4.340 0.001 0.000 0.231 174 R C 1.711 178.003 176.300 -0.013 0.000 0.913 174 R CA 0.607 56.676 56.100 -0.051 0.000 1.075 174 R CB 0.244 30.557 30.300 0.022 0.000 1.087 174 R HN 0.103 nan 8.270 nan 0.000 0.515 175 G N 1.085 109.880 108.800 -0.007 0.000 3.042 175 G HA2 0.037 3.998 3.960 0.001 0.000 0.212 175 G HA3 0.037 3.998 3.960 0.001 0.000 0.212 175 G C 1.347 176.204 174.900 -0.072 0.000 1.166 175 G CA -0.106 45.005 45.100 0.018 0.000 0.767 175 G HN 0.070 nan 8.290 nan 0.000 0.546 176 V N 0.832 120.733 119.914 -0.022 0.000 2.250 176 V HA -0.410 3.711 4.120 0.001 0.000 0.253 176 V C 2.681 178.750 176.094 -0.043 0.000 1.065 176 V CA 2.530 64.844 62.300 0.024 0.000 1.039 176 V CB -1.149 30.698 31.823 0.040 0.000 0.647 176 V HN 0.493 nan 8.190 nan 0.000 0.446 177 Q N 0.189 119.971 119.800 -0.030 0.000 2.062 177 Q HA -0.335 4.006 4.340 0.001 0.000 0.209 177 Q C 2.270 178.216 176.000 -0.091 0.000 0.996 177 Q CA 2.747 58.541 55.803 -0.014 0.000 0.859 177 Q CB -0.303 28.456 28.738 0.036 0.000 0.920 177 Q HN 0.765 nan 8.270 nan 0.000 0.415 178 Q N -0.595 119.073 119.800 -0.220 0.000 2.084 178 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 178 Q C 2.208 177.937 176.000 -0.451 0.000 0.978 178 Q CA 1.835 57.399 55.803 -0.399 0.000 0.844 178 Q CB -0.381 27.935 28.738 -0.704 0.000 0.898 178 Q HN 0.321 nan 8.270 nan 0.000 0.426 179 I N 0.210 120.503 120.570 -0.463 0.000 2.087 179 I HA -0.349 3.821 4.170 0.001 0.000 0.240 179 I C 2.224 178.292 176.117 -0.082 0.000 1.054 179 I CA 1.579 62.768 61.300 -0.186 0.000 1.311 179 I CB -1.004 36.979 38.000 -0.027 0.000 1.024 179 I HN 0.420 nan 8.210 nan 0.000 0.402 180 M N -0.313 119.244 119.600 -0.071 0.000 2.077 180 M HA -0.158 4.323 4.480 0.001 0.000 0.261 180 M C 2.057 178.365 176.300 0.013 0.000 1.070 180 M CA 1.805 57.096 55.300 -0.016 0.000 1.125 180 M CB -1.645 30.947 32.600 -0.013 0.000 1.339 180 M HN 0.331 nan 8.290 nan 0.000 0.409 181 D N 0.589 120.989 120.400 -0.000 0.000 2.097 181 D HA -0.105 4.536 4.640 0.001 0.000 0.197 181 D C 2.034 178.355 176.300 0.034 0.000 0.984 181 D CA 2.134 56.151 54.000 0.028 0.000 0.826 181 D CB -0.632 40.186 40.800 0.030 0.000 0.973 181 D HN 0.473 nan 8.370 nan 0.000 0.460 182 T N -2.252 112.310 114.554 0.013 0.000 3.160 182 T HA 0.028 4.379 4.350 0.001 0.000 0.257 182 T C 0.880 175.637 174.700 0.095 0.000 1.147 182 T CA 0.726 62.862 62.100 0.059 0.000 1.064 182 T CB -0.154 68.765 68.868 0.084 0.000 0.949 182 T HN 0.002 nan 8.240 nan 0.000 0.526 183 S N 0.948 116.709 115.700 0.102 0.000 3.711 183 S HA -0.168 4.303 4.470 0.001 0.000 0.374 183 S C -0.252 174.492 174.600 0.240 0.000 0.969 183 S CA 0.398 58.712 58.200 0.190 0.000 1.198 183 S CB -2.392 60.934 63.200 0.209 0.000 0.903 183 S HN 0.875 nan 8.310 nan 0.000 0.493 184 D N 1.586 122.095 120.400 0.183 0.000 2.658 184 D HA 0.116 4.757 4.640 0.001 0.000 0.230 184 D C 0.375 176.816 176.300 0.235 0.000 1.118 184 D CA 1.150 55.265 54.000 0.191 0.000 0.848 184 D CB 0.359 41.266 40.800 0.178 0.000 1.160 184 D HN 0.422 nan 8.370 nan 0.000 0.497 185 K N 1.931 122.414 120.400 0.138 0.000 2.954 185 K HA 0.191 4.511 4.320 0.001 0.000 0.171 185 K C -0.256 176.368 176.600 0.041 0.000 1.079 185 K CA -0.235 56.101 56.287 0.082 0.000 0.908 185 K CB 0.227 32.665 32.500 -0.104 0.000 1.142 185 K HN 0.480 nan 8.250 nan 0.000 0.613 186 T N -2.662 111.924 114.554 0.052 0.000 3.403 186 T HA 0.241 4.592 4.350 0.001 0.000 0.308 186 T C 0.715 175.420 174.700 0.009 0.000 0.952 186 T CA -0.334 61.784 62.100 0.029 0.000 0.970 186 T CB 0.575 69.469 68.868 0.043 0.000 1.189 186 T HN 0.249 nan 8.240 nan 0.000 0.528 187 G N 1.141 109.934 108.800 -0.011 0.000 2.684 187 G HA2 0.605 4.565 3.960 0.001 0.000 0.255 187 G HA3 0.605 4.565 3.960 0.001 0.000 0.255 187 G C -0.643 174.216 174.900 -0.070 0.000 1.219 187 G CA -0.812 44.252 45.100 -0.061 0.000 0.901 187 G HN 0.535 nan 8.290 nan 0.000 0.548 188 R N -0.821 119.609 120.500 -0.117 0.000 2.548 188 R HA 0.256 4.596 4.340 0.001 0.000 0.280 188 R C -1.526 174.641 176.300 -0.222 0.000 1.061 188 R CA -0.873 55.144 56.100 -0.139 0.000 0.915 188 R CB 2.075 32.306 30.300 -0.115 0.000 1.210 188 R HN 0.397 nan 8.270 nan 0.000 0.442 189 L N 4.031 125.124 121.223 -0.218 0.000 2.290 189 L HA 0.512 4.853 4.340 0.001 0.000 0.284 189 L C -0.853 175.799 176.870 -0.364 0.000 1.078 189 L CA -0.015 54.657 54.840 -0.281 0.000 0.815 189 L CB 1.191 43.110 42.059 -0.233 0.000 1.162 189 L HN 0.404 nan 8.230 nan 0.000 0.435 190 I N 3.902 124.123 120.570 -0.581 0.000 2.785 190 I HA 0.592 4.763 4.170 0.001 0.000 0.302 190 I C -0.264 175.532 176.117 -0.535 0.000 1.069 190 I CA -1.069 59.827 61.300 -0.673 0.000 1.045 190 I CB 1.634 38.895 38.000 -1.231 0.000 1.236 190 I HN 0.731 nan 8.210 nan 0.000 0.429 191 K N 2.506 122.790 120.400 -0.193 0.000 2.318 191 K HA 0.571 4.892 4.320 0.001 0.000 0.249 191 K C -2.150 174.571 176.600 0.201 0.000 0.942 191 K CA -0.499 55.734 56.287 -0.089 0.000 0.808 191 K CB 2.607 34.948 32.500 -0.266 0.000 1.189 191 K HN 0.752 nan 8.250 nan 0.000 0.428 192 Y N 1.761 122.087 120.300 0.044 0.000 2.350 192 Y HA 0.290 4.841 4.550 0.001 0.000 0.338 192 Y C -1.479 174.370 175.900 -0.085 0.000 0.961 192 Y CA -0.879 57.247 58.100 0.044 0.000 1.100 192 Y CB 1.860 40.360 38.460 0.067 0.000 1.179 192 Y HN 0.762 nan 8.280 nan 0.000 0.454 193 D N 8.456 128.448 120.400 -0.679 0.000 2.462 193 D HA 0.343 4.984 4.640 0.001 0.000 0.249 193 D C -2.156 173.814 176.300 -0.551 0.000 1.117 193 D CA -2.506 51.211 54.000 -0.471 0.000 0.900 193 D CB 1.870 42.509 40.800 -0.269 0.000 1.039 193 D HN 0.322 nan 8.370 nan 0.000 0.516 194 P HA -0.199 nan 4.420 nan 0.000 0.217 194 P C 1.383 178.619 177.300 -0.106 0.000 1.151 194 P CA 1.353 64.359 63.100 -0.158 0.000 0.849 194 P CB 0.241 31.974 31.700 0.056 0.000 0.787 195 S N -1.651 113.990 115.700 -0.099 0.000 2.383 195 S HA -0.125 4.346 4.470 0.001 0.000 0.227 195 S C 1.827 176.387 174.600 -0.066 0.000 1.026 195 S CA 1.846 60.013 58.200 -0.055 0.000 0.981 195 S CB -1.848 61.329 63.200 -0.038 0.000 0.818 195 S HN 0.308 nan 8.310 nan 0.000 0.472 196 T N -1.408 113.080 114.554 -0.111 0.000 3.069 196 T HA 0.329 4.680 4.350 0.001 0.000 0.252 196 T C 0.490 175.130 174.700 -0.100 0.000 1.053 196 T CA -0.084 61.964 62.100 -0.087 0.000 0.964 196 T CB -0.545 68.278 68.868 -0.075 0.000 1.005 196 T HN 0.468 nan 8.240 nan 0.000 0.532 197 K N 0.513 120.804 120.400 -0.181 0.000 3.130 197 K HA -0.189 4.132 4.320 0.001 0.000 0.282 197 K C -0.345 176.216 176.600 -0.065 0.000 1.145 197 K CA 0.845 57.056 56.287 -0.126 0.000 0.831 197 K CB -1.825 30.709 32.500 0.057 0.000 1.226 197 K HN 0.606 nan 8.250 nan 0.000 0.478 198 E N 0.579 120.672 120.200 -0.177 0.000 2.191 198 E HA 0.236 4.587 4.350 0.001 0.000 0.278 198 E C -0.618 176.001 176.600 0.031 0.000 0.972 198 E CA -0.443 55.941 56.400 -0.028 0.000 0.804 198 E CB 1.428 31.108 29.700 -0.033 0.000 1.110 198 E HN 0.020 nan 8.360 nan 0.000 0.394 199 T N 2.338 117.001 114.554 0.182 0.000 2.795 199 T HA 0.390 4.741 4.350 0.001 0.000 0.282 199 T C -0.643 174.150 174.700 0.154 0.000 0.980 199 T CA -0.488 61.782 62.100 0.282 0.000 1.012 199 T CB 1.209 70.296 68.868 0.365 0.000 0.936 199 T HN 0.302 nan 8.240 nan 0.000 0.457 200 T N 3.667 118.289 114.554 0.114 0.000 2.881 200 T HA 0.387 4.737 4.350 0.001 0.000 0.291 200 T C -0.545 174.161 174.700 0.009 0.000 0.990 200 T CA -0.688 61.442 62.100 0.051 0.000 0.976 200 T CB 1.239 70.124 68.868 0.028 0.000 0.970 200 T HN 0.402 nan 8.240 nan 0.000 0.438 201 L N 4.784 126.012 121.223 0.009 0.000 2.418 201 L HA 0.348 4.688 4.340 0.001 0.000 0.274 201 L C 0.468 177.299 176.870 -0.065 0.000 1.135 201 L CA 0.291 55.109 54.840 -0.035 0.000 0.870 201 L CB -0.165 41.892 42.059 -0.003 0.000 1.154 201 L HN 0.747 nan 8.230 nan 0.000 0.462 202 L N 4.453 125.578 121.223 -0.163 0.000 2.185 202 L HA 0.209 4.550 4.340 0.001 0.000 0.198 202 L C 0.281 177.028 176.870 -0.206 0.000 1.079 202 L CA 0.282 54.946 54.840 -0.294 0.000 0.780 202 L CB 0.003 41.681 42.059 -0.634 0.000 0.955 202 L HN 0.442 nan 8.230 nan 0.000 0.462 203 L N 0.298 121.405 121.223 -0.193 0.000 2.370 203 L HA 0.407 4.748 4.340 0.001 0.000 0.266 203 L C -0.767 176.064 176.870 -0.066 0.000 1.002 203 L CA -0.532 54.264 54.840 -0.072 0.000 0.818 203 L CB 2.290 44.312 42.059 -0.062 0.000 1.325 203 L HN 0.123 nan 8.230 nan 0.000 0.418 204 K N 0.853 121.237 120.400 -0.026 0.000 2.480 204 K HA 0.474 4.795 4.320 0.001 0.000 0.258 204 K C -0.557 176.034 176.600 -0.015 0.000 0.990 204 K CA -0.588 55.684 56.287 -0.025 0.000 0.857 204 K CB 2.150 34.644 32.500 -0.010 0.000 1.384 204 K HN 0.536 nan 8.250 nan 0.000 0.446 205 E N 0.566 120.758 120.200 -0.014 0.000 2.442 205 E HA -0.155 4.196 4.350 0.001 0.000 0.256 205 E C -0.948 175.644 176.600 -0.013 0.000 1.095 205 E CA 0.328 56.721 56.400 -0.012 0.000 0.747 205 E CB -1.058 28.634 29.700 -0.013 0.000 1.310 205 E HN 0.434 nan 8.360 nan 0.000 0.396 206 L N 0.232 121.447 121.223 -0.014 0.000 2.418 206 L HA 0.276 4.617 4.340 0.001 0.000 0.265 206 L C 0.946 177.852 176.870 0.059 0.000 1.143 206 L CA -0.630 54.210 54.840 -0.000 0.000 0.809 206 L CB 0.430 42.467 42.059 -0.037 0.000 1.124 206 L HN 0.141 nan 8.230 nan 0.000 0.456 207 H N 2.492 121.531 119.070 -0.053 0.000 2.923 207 H HA 0.220 4.777 4.556 0.002 0.000 0.251 207 H C -0.462 174.832 175.328 -0.056 0.000 1.741 207 H CA -0.673 55.351 56.048 -0.040 0.000 1.387 207 H CB -0.572 29.172 29.762 -0.030 0.000 1.740 207 H HN 0.337 nan 8.280 nan 0.000 0.544 208 V N 3.756 123.673 119.914 0.005 0.000 6.177 208 V HA -0.195 3.926 4.120 0.001 0.000 0.277 208 V C -2.292 173.669 176.094 -0.221 0.000 0.580 208 V CA 0.183 62.392 62.300 -0.153 0.000 0.697 208 V CB -1.456 30.265 31.823 -0.170 0.000 0.575 208 V HN 0.659 nan 8.190 nan 0.000 0.569 209 P HA 0.334 nan 4.420 nan 0.000 0.271 209 P C 0.762 177.829 177.300 -0.388 0.000 1.220 209 P CA 1.165 64.126 63.100 -0.231 0.000 0.768 209 P CB 1.646 33.238 31.700 -0.179 0.000 0.848 210 G N 2.942 111.535 108.800 -0.345 0.000 3.223 210 G HA2 0.431 4.392 3.960 0.001 0.000 0.198 210 G HA3 0.431 4.392 3.960 0.001 0.000 0.198 210 G C 0.459 175.346 174.900 -0.021 0.000 1.980 210 G CA -0.106 44.704 45.100 -0.485 0.000 0.828 210 G HN 0.613 nan 8.290 nan 0.000 0.680 211 G N -0.535 108.331 108.800 0.110 0.000 2.647 211 G HA2 0.535 4.496 3.960 0.001 0.000 0.234 211 G HA3 0.535 4.496 3.960 0.001 0.000 0.234 211 G C -0.273 174.681 174.900 0.090 0.000 1.252 211 G CA 0.846 46.047 45.100 0.168 0.000 0.846 211 G HN 1.324 nan 8.290 nan 0.000 0.589 212 A N 0.873 123.757 122.820 0.107 0.000 2.429 212 A HA 0.704 5.025 4.320 0.001 0.000 0.289 212 A C -0.725 176.912 177.584 0.089 0.000 1.043 212 A CA -0.529 51.546 52.037 0.065 0.000 0.722 212 A CB 2.114 21.150 19.000 0.061 0.000 1.243 212 A HN 0.810 nan 8.150 nan 0.000 0.415 213 E N 1.468 121.695 120.200 0.045 0.000 2.343 213 E HA 0.558 4.909 4.350 0.001 0.000 0.278 213 E C -1.755 174.847 176.600 0.004 0.000 0.910 213 E CA -0.437 56.014 56.400 0.086 0.000 0.757 213 E CB 2.163 31.987 29.700 0.206 0.000 1.218 213 E HN 0.710 nan 8.360 nan 0.000 0.435 214 V N 3.431 123.340 119.914 -0.009 0.000 2.686 214 V HA 0.503 4.623 4.120 0.001 0.000 0.295 214 V C -0.167 175.873 176.094 -0.091 0.000 1.057 214 V CA 0.142 62.348 62.300 -0.157 0.000 1.012 214 V CB 1.559 33.300 31.823 -0.138 0.000 1.006 214 V HN 0.891 nan 8.190 nan 0.000 0.477 215 S N 4.730 120.185 115.700 -0.408 0.000 2.603 215 S HA 0.439 4.910 4.470 0.001 0.000 0.268 215 S C 1.264 175.701 174.600 -0.273 0.000 1.317 215 S CA -0.018 57.898 58.200 -0.472 0.000 1.012 215 S CB 1.405 63.792 63.200 -1.354 0.000 0.926 215 S HN 1.254 nan 8.310 nan 0.000 0.539 216 A N 1.001 123.688 122.820 -0.222 0.000 2.024 216 A HA -0.116 4.204 4.320 0.001 0.000 0.220 216 A C 1.567 179.074 177.584 -0.128 0.000 1.164 216 A CA 1.664 53.605 52.037 -0.161 0.000 0.643 216 A CB -0.799 18.099 19.000 -0.171 0.000 0.806 216 A HN 0.954 nan 8.150 nan 0.000 0.451 217 D N -2.600 117.706 120.400 -0.157 0.000 2.395 217 D HA 0.156 4.796 4.640 0.001 0.000 0.213 217 D C 0.440 176.694 176.300 -0.077 0.000 1.110 217 D CA 0.796 54.743 54.000 -0.088 0.000 0.835 217 D CB -0.419 40.355 40.800 -0.043 0.000 0.965 217 D HN 0.196 nan 8.370 nan 0.000 0.505 218 S N -1.122 114.494 115.700 -0.139 0.000 3.261 218 S HA -0.260 4.211 4.470 0.001 0.000 0.287 218 S C 1.422 175.992 174.600 -0.051 0.000 1.281 218 S CA 1.016 59.162 58.200 -0.090 0.000 1.053 218 S CB -2.394 60.805 63.200 -0.000 0.000 1.251 218 S HN 0.563 nan 8.310 nan 0.000 0.659 219 S N 0.625 116.287 115.700 -0.063 0.000 2.428 219 S HA 0.340 4.810 4.470 0.001 0.000 0.230 219 S C 0.455 175.172 174.600 0.196 0.000 1.014 219 S CA 0.731 59.021 58.200 0.149 0.000 0.957 219 S CB -0.538 62.862 63.200 0.334 0.000 0.784 219 S HN 1.149 nan 8.310 nan 0.000 0.499 220 F N -0.823 119.081 119.950 -0.077 0.000 2.713 220 F HA 0.797 5.325 4.527 0.001 0.000 0.311 220 F C -1.678 173.969 175.800 -0.255 0.000 1.141 220 F CA -1.909 55.944 58.000 -0.245 0.000 0.939 220 F CB 1.197 39.824 39.000 -0.621 0.000 1.325 220 F HN -0.154 nan 8.300 nan 0.000 0.453 221 V N 2.156 122.117 119.914 0.078 0.000 2.735 221 V HA 0.606 4.727 4.120 0.001 0.000 0.310 221 V C -0.489 175.612 176.094 0.011 0.000 1.061 221 V CA -0.876 61.371 62.300 -0.088 0.000 0.913 221 V CB 1.672 33.310 31.823 -0.308 0.000 1.005 221 V HN 0.875 nan 8.190 nan 0.000 0.428 222 L N 3.375 124.569 121.223 -0.048 0.000 2.331 222 L HA 0.824 5.164 4.340 0.001 0.000 0.275 222 L C -0.592 176.235 176.870 -0.072 0.000 1.022 222 L CA -0.833 53.943 54.840 -0.106 0.000 0.812 222 L CB 1.993 43.930 42.059 -0.203 0.000 1.257 222 L HN 0.536 nan 8.230 nan 0.000 0.435 223 V N 1.823 121.693 119.914 -0.074 0.000 2.808 223 V HA 0.802 4.923 4.120 0.001 0.000 0.308 223 V C -0.703 175.351 176.094 -0.067 0.000 1.099 223 V CA -0.348 61.917 62.300 -0.057 0.000 0.920 223 V CB 2.013 33.794 31.823 -0.070 0.000 1.014 223 V HN 0.844 nan 8.190 nan 0.000 0.425 224 A N 4.900 127.688 122.820 -0.053 0.000 2.301 224 A HA 0.804 5.125 4.320 0.001 0.000 0.312 224 A C -0.266 177.263 177.584 -0.092 0.000 1.182 224 A CA -0.540 51.456 52.037 -0.069 0.000 0.826 224 A CB 0.620 19.602 19.000 -0.031 0.000 1.134 224 A HN 0.881 nan 8.150 nan 0.000 0.501 225 E N 2.074 122.213 120.200 -0.101 0.000 2.114 225 E HA 0.222 4.572 4.350 0.001 0.000 0.266 225 E C -0.314 176.190 176.600 -0.160 0.000 0.896 225 E CA -0.419 55.922 56.400 -0.098 0.000 0.750 225 E CB 1.156 30.831 29.700 -0.042 0.000 1.121 225 E HN 0.688 nan 8.360 nan 0.000 0.413 226 F N 3.531 123.286 119.950 -0.325 0.000 2.126 226 F HA -0.150 4.377 4.527 0.001 0.000 0.299 226 F C 1.327 176.804 175.800 -0.539 0.000 1.096 226 F CA 1.526 59.291 58.000 -0.393 0.000 1.255 226 F CB 0.245 39.014 39.000 -0.385 0.000 0.997 226 F HN 0.408 nan 8.300 nan 0.000 0.479 227 L N -1.175 119.785 121.223 -0.439 0.000 2.567 227 L HA 0.070 4.411 4.340 0.001 0.000 0.225 227 L C 1.434 178.069 176.870 -0.393 0.000 1.119 227 L CA 0.336 54.787 54.840 -0.647 0.000 0.871 227 L CB -0.171 41.283 42.059 -1.009 0.000 1.036 227 L HN -0.006 nan 8.230 nan 0.000 0.459 228 S N -2.115 113.479 115.700 -0.178 0.000 2.593 228 S HA 0.110 4.581 4.470 0.001 0.000 0.236 228 S C -0.058 174.589 174.600 0.078 0.000 0.991 228 S CA -0.420 57.853 58.200 0.121 0.000 0.963 228 S CB -0.083 63.215 63.200 0.164 0.000 0.865 228 S HN 0.447 nan 8.310 nan 0.000 0.488 229 H N 2.260 121.230 119.070 -0.166 0.000 2.557 229 H HA -0.180 4.377 4.556 0.001 0.000 0.319 229 H C 0.229 175.471 175.328 -0.144 0.000 1.102 229 H CA 1.304 57.241 56.048 -0.185 0.000 1.126 229 H CB -1.726 27.935 29.762 -0.169 0.000 1.498 229 H HN 0.621 nan 8.280 nan 0.000 0.411 230 Q N -1.979 117.769 119.800 -0.086 0.000 2.418 230 Q HA 0.688 5.029 4.340 0.001 0.000 0.282 230 Q C -1.267 174.645 176.000 -0.148 0.000 1.044 230 Q CA -1.102 54.636 55.803 -0.108 0.000 0.813 230 Q CB 1.980 30.673 28.738 -0.075 0.000 1.428 230 Q HN 0.118 nan 8.270 nan 0.000 0.402 231 I N 1.615 122.059 120.570 -0.209 0.000 2.321 231 I HA 0.402 4.572 4.170 0.001 0.000 0.291 231 I C -0.105 175.891 176.117 -0.202 0.000 0.998 231 I CA -0.674 60.488 61.300 -0.229 0.000 1.227 231 I CB 1.158 38.910 38.000 -0.413 0.000 1.368 231 I HN 0.573 nan 8.210 nan 0.000 0.466 232 V N 5.248 125.071 119.914 -0.152 0.000 2.532 232 V HA 0.422 4.543 4.120 0.001 0.000 0.295 232 V C 0.255 176.241 176.094 -0.180 0.000 1.041 232 V CA -0.888 61.329 62.300 -0.137 0.000 0.926 232 V CB 1.839 33.619 31.823 -0.071 0.000 0.992 232 V HN 0.811 nan 8.190 nan 0.000 0.457 233 K N 3.618 123.865 120.400 -0.255 0.000 2.263 233 K HA 0.359 4.680 4.320 0.001 0.000 0.272 233 K C -1.518 174.930 176.600 -0.253 0.000 1.033 233 K CA -0.520 55.519 56.287 -0.414 0.000 0.884 233 K CB 0.755 32.766 32.500 -0.815 0.000 1.107 233 K HN 0.695 nan 8.250 nan 0.000 0.460 234 Y N 4.709 124.862 120.300 -0.245 0.000 2.335 234 Y HA 0.242 4.792 4.550 0.001 0.000 0.339 234 Y C -1.033 174.829 175.900 -0.063 0.000 0.987 234 Y CA -0.724 57.324 58.100 -0.087 0.000 1.140 234 Y CB 0.762 39.199 38.460 -0.039 0.000 1.173 234 Y HN 0.583 nan 8.280 nan 0.000 0.486 235 W N 8.951 130.041 121.300 -0.350 0.000 2.358 235 W HA 0.201 4.862 4.660 0.001 0.000 0.307 235 W C -0.223 176.214 176.519 -0.138 0.000 1.203 235 W CA -0.402 56.857 57.345 -0.144 0.000 1.279 235 W CB 1.168 30.540 29.460 -0.147 0.000 1.264 235 W HN 0.794 nan 8.180 nan 0.000 0.474 236 L N 2.849 124.261 121.223 0.315 0.000 2.509 236 L HA 0.049 4.390 4.340 0.001 0.000 0.222 236 L C 0.689 177.701 176.870 0.236 0.000 1.123 236 L CA 1.016 56.031 54.840 0.292 0.000 0.856 236 L CB -0.120 42.089 42.059 0.249 0.000 0.985 236 L HN 0.166 nan 8.230 nan 0.000 0.456 237 E N -0.668 119.701 120.200 0.282 0.000 2.392 237 E HA 0.568 4.919 4.350 0.001 0.000 0.279 237 E C -0.340 176.338 176.600 0.130 0.000 0.964 237 E CA 0.056 56.568 56.400 0.186 0.000 0.777 237 E CB 2.138 31.939 29.700 0.168 0.000 1.249 237 E HN 0.028 nan 8.360 nan 0.000 0.449 238 G N 2.086 110.906 108.800 0.033 0.000 2.698 238 G HA2 -0.170 3.791 3.960 0.001 0.000 0.225 238 G HA3 -0.170 3.791 3.960 0.001 0.000 0.225 238 G C -2.054 172.765 174.900 -0.134 0.000 1.345 238 G CA -0.255 44.809 45.100 -0.060 0.000 0.871 238 G HN 0.444 nan 8.290 nan 0.000 0.540 239 P HA 0.096 nan 4.420 nan 0.000 0.233 239 P C 0.894 178.050 177.300 -0.239 0.000 1.167 239 P CA 1.043 64.037 63.100 -0.178 0.000 0.770 239 P CB 0.133 31.735 31.700 -0.163 0.000 0.837 240 K N 0.318 120.472 120.400 -0.411 0.000 2.675 240 K HA 0.118 4.439 4.320 0.001 0.000 0.213 240 K C 0.537 177.031 176.600 -0.177 0.000 1.074 240 K CA -0.302 55.739 56.287 -0.409 0.000 1.172 240 K CB 0.126 32.128 32.500 -0.830 0.000 0.927 240 K HN 0.071 nan 8.250 nan 0.000 0.471 241 K N 0.566 120.900 120.400 -0.110 0.000 2.412 241 K HA -0.029 4.292 4.320 0.001 0.000 0.284 241 K C 0.765 177.316 176.600 -0.082 0.000 1.046 241 K CA 0.842 57.111 56.287 -0.029 0.000 0.999 241 K CB 0.308 32.813 32.500 0.008 0.000 0.941 241 K HN 0.488 nan 8.250 nan 0.000 0.474 242 G N 2.853 111.504 108.800 -0.248 0.000 2.176 242 G HA2 -0.242 3.719 3.960 0.001 0.000 0.253 242 G HA3 -0.242 3.719 3.960 0.001 0.000 0.253 242 G C 0.189 174.909 174.900 -0.299 0.000 0.979 242 G CA 0.428 45.343 45.100 -0.308 0.000 0.641 242 G HN 0.623 nan 8.290 nan 0.000 0.530 243 T N 1.213 115.635 114.554 -0.220 0.000 2.897 243 T HA 0.659 5.010 4.350 0.001 0.000 0.294 243 T C 0.496 175.137 174.700 -0.098 0.000 1.004 243 T CA 0.584 62.631 62.100 -0.089 0.000 1.106 243 T CB 1.742 70.604 68.868 -0.010 0.000 0.949 243 T HN 1.343 nan 8.240 nan 0.000 0.520 244 A N 2.902 125.729 122.820 0.012 0.000 2.337 244 A HA 0.763 5.084 4.320 0.001 0.000 0.331 244 A C -0.330 177.291 177.584 0.063 0.000 1.137 244 A CA -0.773 51.299 52.037 0.057 0.000 0.807 244 A CB 1.052 20.124 19.000 0.120 0.000 1.250 244 A HN 0.837 nan 8.150 nan 0.000 0.468 245 E N 0.126 120.349 120.200 0.039 0.000 2.383 245 E HA 0.454 4.804 4.350 0.001 0.000 0.275 245 E C -1.469 175.109 176.600 -0.036 0.000 0.918 245 E CA -0.937 55.483 56.400 0.032 0.000 0.764 245 E CB 2.358 32.120 29.700 0.103 0.000 1.252 245 E HN 0.361 nan 8.360 nan 0.000 0.449 246 V N 2.785 122.678 119.914 -0.036 0.000 2.530 246 V HA 0.013 4.134 4.120 0.001 0.000 0.282 246 V C 0.667 176.701 176.094 -0.100 0.000 1.048 246 V CA 0.314 62.570 62.300 -0.073 0.000 0.997 246 V CB 1.107 32.897 31.823 -0.055 0.000 0.987 246 V HN 0.641 nan 8.190 nan 0.000 0.477 247 L N 6.392 127.518 121.223 -0.162 0.000 2.189 247 L HA 0.445 4.785 4.340 0.001 0.000 0.199 247 L C 0.465 177.234 176.870 -0.169 0.000 1.074 247 L CA 1.490 56.219 54.840 -0.184 0.000 0.783 247 L CB 0.642 42.532 42.059 -0.281 0.000 0.955 247 L HN 0.458 nan 8.230 nan 0.000 0.460 248 V N -0.136 119.638 119.914 -0.233 0.000 3.012 248 V HA 0.382 4.503 4.120 0.001 0.000 0.307 248 V C -1.229 174.739 176.094 -0.209 0.000 1.166 248 V CA -0.923 61.245 62.300 -0.221 0.000 0.974 248 V CB 2.264 33.901 31.823 -0.311 0.000 1.040 248 V HN 0.162 nan 8.190 nan 0.000 0.428 249 K N 3.804 124.119 120.400 -0.141 0.000 2.183 249 K HA 0.770 5.091 4.320 0.001 0.000 0.274 249 K C -1.177 175.360 176.600 -0.105 0.000 1.009 249 K CA -0.379 55.842 56.287 -0.110 0.000 0.888 249 K CB 1.861 34.323 32.500 -0.063 0.000 1.078 249 K HN 0.489 nan 8.250 nan 0.000 0.459 250 I N 3.538 124.052 120.570 -0.093 0.000 2.582 250 I HA 0.282 4.452 4.170 0.001 0.000 0.292 250 I C -2.454 173.658 176.117 -0.007 0.000 1.066 250 I CA -2.813 58.448 61.300 -0.065 0.000 1.053 250 I CB 1.642 39.580 38.000 -0.104 0.000 1.241 250 I HN 0.541 nan 8.210 nan 0.000 0.421 251 P HA 0.167 nan 4.420 nan 0.000 0.267 251 P C -0.165 177.115 177.300 -0.032 0.000 1.205 251 P CA 0.049 63.229 63.100 0.132 0.000 0.765 251 P CB 0.115 31.855 31.700 0.068 0.000 0.828 252 N N 0.768 119.275 118.700 -0.322 0.000 2.666 252 N HA -0.149 4.591 4.740 0.001 0.000 0.274 252 N C -2.236 173.047 175.510 -0.379 0.000 1.043 252 N CA 0.214 52.729 53.050 -0.891 0.000 0.782 252 N CB -1.012 37.081 38.487 -0.655 0.000 0.912 252 N HN 0.380 nan 8.380 nan 0.000 0.556 253 P HA 0.234 nan 4.420 nan 0.000 0.284 253 P C 0.577 177.932 177.300 0.092 0.000 1.253 253 P CA -0.093 62.978 63.100 -0.048 0.000 0.800 253 P CB 1.461 33.114 31.700 -0.078 0.000 0.961 254 G N 2.719 111.568 108.800 0.082 0.000 3.392 254 G HA2 0.125 4.086 3.960 0.001 0.000 0.188 254 G HA3 0.125 4.086 3.960 0.001 0.000 0.188 254 G C 0.091 175.079 174.900 0.146 0.000 1.485 254 G CA -0.120 45.040 45.100 0.100 0.000 0.943 254 G HN 0.498 nan 8.290 nan 0.000 0.627 255 N N -0.608 118.240 118.700 0.247 0.000 2.444 255 N HA 0.322 5.063 4.740 0.001 0.000 0.255 255 N C -0.739 174.898 175.510 0.211 0.000 1.255 255 N CA -0.122 53.088 53.050 0.267 0.000 0.933 255 N CB 0.937 39.565 38.487 0.236 0.000 1.143 255 N HN 0.042 nan 8.380 nan 0.000 0.453 256 I N 2.376 123.079 120.570 0.222 0.000 2.433 256 I HA 0.380 4.551 4.170 0.001 0.000 0.292 256 I C -0.094 176.188 176.117 0.275 0.000 1.001 256 I CA -0.947 60.513 61.300 0.266 0.000 1.119 256 I CB 1.345 39.494 38.000 0.248 0.000 1.289 256 I HN 0.378 nan 8.210 nan 0.000 0.438 257 K N 4.116 124.706 120.400 0.316 0.000 2.463 257 K HA 0.478 4.799 4.320 0.001 0.000 0.255 257 K C -0.238 176.529 176.600 0.278 0.000 0.942 257 K CA -0.751 55.711 56.287 0.290 0.000 0.814 257 K CB 2.427 35.084 32.500 0.262 0.000 1.122 257 K HN 0.669 nan 8.250 nan 0.000 0.425 258 R N 2.259 122.887 120.500 0.214 0.000 2.694 258 R HA 0.049 4.389 4.340 0.001 0.000 0.268 258 R C 0.187 176.460 176.300 -0.044 0.000 1.061 258 R CA 0.149 56.220 56.100 -0.048 0.000 1.133 258 R CB 0.478 30.723 30.300 -0.092 0.000 1.020 258 R HN 0.776 nan 8.270 nan 0.000 0.475 259 N N 1.610 120.213 118.700 -0.163 0.000 2.653 259 N HA 0.213 4.954 4.740 0.001 0.000 0.294 259 N C 0.055 175.474 175.510 -0.152 0.000 1.305 259 N CA -0.216 52.798 53.050 -0.060 0.000 0.827 259 N CB 0.890 39.429 38.487 0.088 0.000 1.415 259 N HN 0.465 nan 8.380 nan 0.000 0.546 260 A N -0.630 122.123 122.820 -0.113 0.000 2.076 260 A HA -0.138 4.183 4.320 0.001 0.000 0.220 260 A C 0.858 178.328 177.584 -0.191 0.000 1.160 260 A CA 1.606 53.560 52.037 -0.138 0.000 0.653 260 A CB -0.685 18.242 19.000 -0.122 0.000 0.801 260 A HN 0.692 nan 8.150 nan 0.000 0.455 261 D N -1.799 118.450 120.400 -0.251 0.000 2.349 261 D HA 0.264 4.905 4.640 0.001 0.000 0.215 261 D C 1.478 177.423 176.300 -0.591 0.000 1.016 261 D CA 1.164 54.923 54.000 -0.402 0.000 0.870 261 D CB 0.195 40.721 40.800 -0.457 0.000 0.917 261 D HN 0.569 nan 8.370 nan 0.000 0.524 262 G N 0.115 108.605 108.800 -0.516 0.000 2.175 262 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 262 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 262 G C 0.287 174.703 174.900 -0.807 0.000 0.982 262 G CA 0.106 44.868 45.100 -0.562 0.000 0.641 262 G HN 0.469 nan 8.290 nan 0.000 0.527 263 H N -1.172 117.535 119.070 -0.605 0.000 2.408 263 H HA 0.670 5.226 4.556 0.001 0.000 0.345 263 H C -0.359 174.328 175.328 -1.069 0.000 1.547 263 H CA -0.091 55.520 56.048 -0.728 0.000 1.447 263 H CB 0.502 30.005 29.762 -0.433 0.000 1.686 263 H HN 0.126 nan 8.280 nan 0.000 0.625 264 F N -0.372 119.319 119.950 -0.433 0.000 2.547 264 F HA 0.221 4.749 4.527 0.002 0.000 0.316 264 F C -1.095 174.333 175.800 -0.621 0.000 1.121 264 F CA -0.783 56.861 58.000 -0.592 0.000 0.911 264 F CB 1.063 39.429 39.000 -1.057 0.000 1.179 264 F HN 0.354 nan 8.300 nan 0.000 0.443 265 W N 3.456 124.750 121.300 -0.011 0.000 2.478 265 W HA 0.732 5.393 4.660 0.001 0.000 0.318 265 W C -0.878 175.748 176.519 0.179 0.000 1.062 265 W CA -0.996 56.396 57.345 0.079 0.000 1.210 265 W CB 1.849 31.366 29.460 0.094 0.000 1.325 265 W HN 0.329 nan 8.180 nan 0.000 0.496 266 V N 4.080 124.322 119.914 0.547 0.000 2.823 266 V HA 0.577 4.698 4.120 0.001 0.000 0.312 266 V C -0.213 176.068 176.094 0.312 0.000 1.072 266 V CA -0.823 61.722 62.300 0.409 0.000 0.937 266 V CB 2.031 34.118 31.823 0.439 0.000 1.013 266 V HN 0.499 nan 8.190 nan 0.000 0.430 267 S N 4.042 119.781 115.700 0.065 0.000 2.545 267 S HA 0.480 4.951 4.470 0.001 0.000 0.275 267 S C -0.067 174.485 174.600 -0.080 0.000 1.299 267 S CA -0.213 57.815 58.200 -0.286 0.000 1.048 267 S CB 1.304 63.813 63.200 -1.152 0.000 0.938 267 S HN 1.078 nan 8.310 nan 0.000 0.496 268 S N 2.315 118.087 115.700 0.120 0.000 2.594 268 S HA 0.421 4.892 4.470 0.001 0.000 0.322 268 S C -0.407 174.320 174.600 0.211 0.000 1.085 268 S CA -0.705 57.579 58.200 0.140 0.000 1.116 268 S CB 0.302 63.599 63.200 0.163 0.000 0.979 268 S HN 0.688 nan 8.310 nan 0.000 0.465 269 S N 4.144 119.941 115.700 0.161 0.000 3.334 269 S HA 0.166 4.637 4.470 0.001 0.000 0.188 269 S C 0.057 174.714 174.600 0.094 0.000 1.404 269 S CA -0.444 57.885 58.200 0.216 0.000 1.040 269 S CB -0.064 63.371 63.200 0.392 0.000 1.352 269 S HN 0.846 nan 8.310 nan 0.000 0.501 270 E N 2.461 122.704 120.200 0.073 0.000 2.491 270 E HA -0.073 4.278 4.350 0.001 0.000 0.250 270 E C -0.390 176.214 176.600 0.007 0.000 1.061 270 E CA 0.318 56.740 56.400 0.036 0.000 0.942 270 E CB 0.300 30.024 29.700 0.039 0.000 0.957 270 E HN 0.481 nan 8.360 nan 0.000 0.480 271 E N 5.434 125.649 120.200 0.026 0.000 2.003 271 E HA 0.025 4.376 4.350 0.001 0.000 0.279 271 E C 0.906 177.517 176.600 0.019 0.000 1.132 271 E CA -0.232 56.187 56.400 0.032 0.000 0.888 271 E CB 0.643 30.407 29.700 0.106 0.000 1.056 271 E HN 0.640 nan 8.360 nan 0.000 0.399 272 L N 2.105 123.333 121.223 0.007 0.000 2.131 272 L HA -0.167 4.173 4.340 0.001 0.000 0.210 272 L C 0.957 177.832 176.870 0.009 0.000 1.092 272 L CA 1.025 55.868 54.840 0.003 0.000 0.759 272 L CB -0.133 41.928 42.059 0.004 0.000 0.903 272 L HN 0.445 nan 8.230 nan 0.000 0.435 273 D N -0.325 120.089 120.400 0.023 0.000 2.388 273 D HA 0.151 4.792 4.640 0.001 0.000 0.221 273 D C 1.416 177.740 176.300 0.039 0.000 1.133 273 D CA 0.809 54.827 54.000 0.030 0.000 0.831 273 D CB 0.865 41.689 40.800 0.040 0.000 0.962 273 D HN 0.380 nan 8.370 nan 0.000 0.502 274 G N 2.122 110.944 108.800 0.037 0.000 2.179 274 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 274 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 274 G C 0.259 175.206 174.900 0.078 0.000 0.977 274 G CA 0.422 45.549 45.100 0.045 0.000 0.641 274 G HN 0.532 nan 8.290 nan 0.000 0.533 275 N N -1.298 117.458 118.700 0.092 0.000 2.853 275 N HA 0.436 5.176 4.740 0.001 0.000 0.258 275 N C 1.532 177.100 175.510 0.097 0.000 1.444 275 N CA -0.581 52.531 53.050 0.102 0.000 0.837 275 N CB 0.271 38.825 38.487 0.112 0.000 1.489 275 N HN 0.358 nan 8.380 nan 0.000 0.529 276 M N -0.770 118.822 119.600 -0.014 0.000 2.394 276 M HA 0.054 4.535 4.480 0.001 0.000 0.264 276 M C 0.098 176.346 176.300 -0.088 0.000 1.073 276 M CA 1.081 56.366 55.300 -0.024 0.000 1.111 276 M CB -0.615 31.809 32.600 -0.293 0.000 1.401 276 M HN 0.402 nan 8.290 nan 0.000 0.448 277 H N 0.547 119.696 119.070 0.132 0.000 2.539 277 H HA 0.391 4.947 4.556 0.001 0.000 0.269 277 H C 1.311 176.681 175.328 0.070 0.000 0.980 277 H CA 0.545 56.645 56.048 0.088 0.000 1.152 277 H CB -0.164 29.634 29.762 0.059 0.000 1.407 277 H HN 0.495 nan 8.280 nan 0.000 0.564 278 G N 0.742 109.628 108.800 0.144 0.000 2.574 278 G HA2 0.306 4.266 3.960 0.001 0.000 0.248 278 G HA3 0.306 4.266 3.960 0.001 0.000 0.248 278 G C -0.007 174.923 174.900 0.051 0.000 1.422 278 G CA -0.818 44.337 45.100 0.091 0.000 1.051 278 G HN 0.121 nan 8.290 nan 0.000 0.560 279 R N -1.196 119.321 120.500 0.029 0.000 2.491 279 R HA 0.405 4.746 4.340 0.001 0.000 0.283 279 R C -0.856 175.429 176.300 -0.025 0.000 1.072 279 R CA -0.143 55.960 56.100 0.005 0.000 1.048 279 R CB 1.150 31.456 30.300 0.010 0.000 0.983 279 R HN 0.151 nan 8.270 nan 0.000 0.450 280 V N 2.047 121.928 119.914 -0.055 0.000 2.540 280 V HA 0.156 4.276 4.120 0.001 0.000 0.302 280 V C -0.492 175.582 176.094 -0.033 0.000 1.035 280 V CA -0.729 61.508 62.300 -0.106 0.000 0.873 280 V CB 1.974 33.626 31.823 -0.285 0.000 0.992 280 V HN 0.674 nan 8.190 nan 0.000 0.428 281 D N 5.269 125.667 120.400 -0.003 0.000 2.460 281 D HA 0.374 5.015 4.640 0.001 0.000 0.268 281 D C -2.721 173.628 176.300 0.082 0.000 1.153 281 D CA -1.783 52.237 54.000 0.033 0.000 0.929 281 D CB 1.779 42.597 40.800 0.031 0.000 1.015 281 D HN 0.269 nan 8.370 nan 0.000 0.502 282 P HA 0.237 nan 4.420 nan 0.000 0.276 282 P C -0.867 176.535 177.300 0.170 0.000 1.243 282 P CA -0.231 62.999 63.100 0.217 0.000 0.768 282 P CB 0.819 32.599 31.700 0.133 0.000 0.856 283 K N 1.644 122.239 120.400 0.326 0.000 2.468 283 K HA 0.615 4.936 4.320 0.001 0.000 0.252 283 K C -0.025 176.846 176.600 0.452 0.000 0.932 283 K CA -0.844 55.595 56.287 0.253 0.000 0.794 283 K CB 2.432 35.045 32.500 0.190 0.000 1.241 283 K HN 0.430 nan 8.250 nan 0.000 0.428 284 G N 1.200 110.227 108.800 0.378 0.000 2.339 284 G HA2 0.475 4.436 3.960 0.001 0.000 0.287 284 G HA3 0.475 4.436 3.960 0.001 0.000 0.287 284 G C -0.748 174.519 174.900 0.610 0.000 1.163 284 G CA -0.273 45.143 45.100 0.527 0.000 0.872 284 G HN 0.310 nan 8.290 nan 0.000 0.464 285 I N 2.225 123.152 120.570 0.596 0.000 2.436 285 I HA 0.476 4.647 4.170 0.001 0.000 0.289 285 I C 0.117 176.370 176.117 0.227 0.000 1.010 285 I CA -1.296 60.226 61.300 0.370 0.000 1.098 285 I CB 1.493 39.655 38.000 0.271 0.000 1.266 285 I HN 0.763 nan 8.210 nan 0.000 0.434 286 K N 6.623 126.841 120.400 -0.304 0.000 2.235 286 K HA 0.713 5.034 4.320 0.001 0.000 0.266 286 K C -1.002 175.425 176.600 -0.288 0.000 0.980 286 K CA -0.288 55.524 56.287 -0.792 0.000 0.849 286 K CB 1.215 32.562 32.500 -1.922 0.000 1.098 286 K HN 0.610 nan 8.250 nan 0.000 0.445 287 F N 0.447 120.270 119.950 -0.211 0.000 2.691 287 F HA 0.627 5.155 4.527 0.001 0.000 0.334 287 F C -0.965 174.833 175.800 -0.003 0.000 1.107 287 F CA -1.136 56.804 58.000 -0.099 0.000 0.991 287 F CB 0.828 39.813 39.000 -0.025 0.000 1.400 287 F HN 0.562 nan 8.300 nan 0.000 0.503 288 D N -1.311 119.217 120.400 0.214 0.000 2.497 288 D HA 0.182 4.823 4.640 0.001 0.000 0.243 288 D C 0.390 176.855 176.300 0.275 0.000 1.039 288 D CA -0.433 53.686 54.000 0.198 0.000 1.052 288 D CB 1.005 41.854 40.800 0.083 0.000 1.344 288 D HN 0.835 nan 8.370 nan 0.000 0.553 289 E N -0.558 119.708 120.200 0.110 0.000 2.396 289 E HA -0.175 4.176 4.350 0.001 0.000 0.200 289 E C 0.286 176.699 176.600 -0.311 0.000 1.023 289 E CA 0.947 57.311 56.400 -0.059 0.000 0.857 289 E CB -0.569 29.087 29.700 -0.075 0.000 0.775 289 E HN 0.364 nan 8.360 nan 0.000 0.525 290 F N 0.596 120.625 119.950 0.132 0.000 2.660 290 F HA 0.396 4.923 4.527 0.001 0.000 0.302 290 F C 1.489 177.309 175.800 0.033 0.000 1.103 290 F CA -0.136 57.902 58.000 0.063 0.000 1.340 290 F CB 0.563 39.609 39.000 0.077 0.000 1.048 290 F HN 0.117 nan 8.300 nan 0.000 0.551 291 G N 1.255 110.156 108.800 0.168 0.000 2.221 291 G HA2 -0.342 3.619 3.960 0.001 0.000 0.265 291 G HA3 -0.342 3.619 3.960 0.001 0.000 0.265 291 G C -0.155 174.804 174.900 0.099 0.000 1.041 291 G CA -0.136 45.008 45.100 0.072 0.000 0.807 291 G HN 0.468 nan 8.290 nan 0.000 0.502 292 N N -0.716 118.088 118.700 0.174 0.000 2.438 292 N HA 0.519 5.260 4.740 0.001 0.000 0.282 292 N C 0.295 175.869 175.510 0.106 0.000 1.037 292 N CA -0.557 52.566 53.050 0.121 0.000 0.942 292 N CB 1.187 39.755 38.487 0.136 0.000 1.136 292 N HN 0.106 nan 8.380 nan 0.000 0.481 293 I N 3.348 123.954 120.570 0.061 0.000 2.452 293 I HA 0.053 4.224 4.170 0.001 0.000 0.287 293 I C 1.266 177.384 176.117 0.001 0.000 1.079 293 I CA -0.073 61.259 61.300 0.053 0.000 1.387 293 I CB -0.047 37.975 38.000 0.037 0.000 1.404 293 I HN 0.643 nan 8.210 nan 0.000 0.522 294 L N 3.474 124.661 121.223 -0.061 0.000 2.470 294 L HA 0.380 4.721 4.340 0.001 0.000 0.219 294 L C 0.928 177.747 176.870 -0.085 0.000 1.071 294 L CA 0.535 55.301 54.840 -0.123 0.000 0.850 294 L CB 0.289 42.176 42.059 -0.286 0.000 1.040 294 L HN 0.651 nan 8.230 nan 0.000 0.475 295 E N -1.058 119.088 120.200 -0.090 0.000 2.375 295 E HA 0.439 4.790 4.350 0.001 0.000 0.280 295 E C -1.698 174.940 176.600 0.063 0.000 0.972 295 E CA -0.370 56.025 56.400 -0.007 0.000 0.782 295 E CB 2.953 32.657 29.700 0.006 0.000 1.229 295 E HN -0.314 nan 8.360 nan 0.000 0.439 296 V N 3.225 123.218 119.914 0.133 0.000 2.462 296 V HA 0.374 4.495 4.120 0.001 0.000 0.288 296 V C -0.849 175.345 176.094 0.167 0.000 1.020 296 V CA -0.619 61.780 62.300 0.166 0.000 0.857 296 V CB 1.529 33.419 31.823 0.113 0.000 1.013 296 V HN 0.546 nan 8.190 nan 0.000 0.431 297 I N 5.673 126.364 120.570 0.202 0.000 2.371 297 I HA 0.406 4.577 4.170 0.001 0.000 0.282 297 I C -2.479 173.667 176.117 0.048 0.000 1.031 297 I CA -2.497 58.860 61.300 0.096 0.000 1.180 297 I CB 1.032 39.045 38.000 0.021 0.000 1.336 297 I HN 0.530 nan 8.210 nan 0.000 0.467 298 P HA 0.154 nan 4.420 nan 0.000 0.264 298 P C -0.077 177.194 177.300 -0.049 0.000 1.193 298 P CA -0.013 63.092 63.100 0.008 0.000 0.763 298 P CB 0.440 32.152 31.700 0.020 0.000 0.810 299 L N 5.993 127.155 121.223 -0.102 0.000 2.416 299 L HA 0.243 4.583 4.340 0.001 0.000 0.272 299 L C -1.504 175.345 176.870 -0.036 0.000 1.161 299 L CA -1.755 52.993 54.840 -0.153 0.000 0.845 299 L CB 0.040 41.915 42.059 -0.308 0.000 1.119 299 L HN 0.257 nan 8.230 nan 0.000 0.464 300 P HA 0.195 nan 4.420 nan 0.000 0.274 300 P C -2.236 175.075 177.300 0.017 0.000 1.256 300 P CA -1.534 61.572 63.100 0.009 0.000 0.795 300 P CB 0.063 31.761 31.700 -0.005 0.000 1.038 301 P HA -0.220 nan 4.420 nan 0.000 0.225 301 P C -0.991 176.200 177.300 -0.182 0.000 1.154 301 P CA 2.992 66.046 63.100 -0.077 0.000 0.933 301 P CB -1.822 29.834 31.700 -0.073 0.000 0.790 302 P HA -0.141 nan 4.420 nan 0.000 0.219 302 P C 0.809 177.604 177.300 -0.842 0.000 1.146 302 P CA 1.595 64.231 63.100 -0.774 0.000 0.808 302 P CB -0.471 30.505 31.700 -1.207 0.000 0.779 303 F N -1.078 118.780 119.950 -0.153 0.000 2.682 303 F HA 0.426 4.954 4.527 0.001 0.000 0.308 303 F C 1.385 177.176 175.800 -0.015 0.000 1.093 303 F CA -0.739 57.230 58.000 -0.052 0.000 1.244 303 F CB -0.608 38.299 39.000 -0.156 0.000 1.052 303 F HN -0.197 nan 8.300 nan 0.000 0.573 304 A N 0.576 123.448 122.820 0.087 0.000 2.511 304 A HA 0.445 4.766 4.320 0.001 0.000 0.242 304 A C 1.576 179.197 177.584 0.062 0.000 1.069 304 A CA 0.738 52.809 52.037 0.056 0.000 0.763 304 A CB -0.600 18.413 19.000 0.021 0.000 1.001 304 A HN 0.988 nan 8.150 nan 0.000 0.498 305 G N 1.522 110.352 108.800 0.050 0.000 2.179 305 G HA2 -0.206 3.755 3.960 0.001 0.000 0.260 305 G HA3 -0.206 3.755 3.960 0.001 0.000 0.260 305 G C 0.025 174.940 174.900 0.024 0.000 0.977 305 G CA 0.728 45.846 45.100 0.029 0.000 0.641 305 G HN 0.877 nan 8.290 nan 0.000 0.533 306 E N -0.458 119.791 120.200 0.082 0.000 2.235 306 E HA 0.578 4.928 4.350 0.001 0.000 0.265 306 E C -0.159 176.533 176.600 0.154 0.000 0.940 306 E CA -1.037 55.416 56.400 0.089 0.000 0.819 306 E CB 0.907 30.716 29.700 0.182 0.000 1.206 306 E HN 0.479 nan 8.360 nan 0.000 0.409 307 H N 0.641 119.825 119.070 0.191 0.000 2.771 307 H HA 0.191 4.748 4.556 0.001 0.000 0.364 307 H C -0.418 175.247 175.328 0.562 0.000 1.133 307 H CA 0.466 56.725 56.048 0.351 0.000 1.423 307 H CB 0.240 30.182 29.762 0.300 0.000 1.425 307 H HN 0.341 nan 8.280 nan 0.000 0.606 308 F N -1.016 119.164 119.950 0.385 0.000 2.664 308 F HA 0.492 5.020 4.527 0.002 0.000 0.329 308 F C 0.338 176.324 175.800 0.311 0.000 1.090 308 F CA -0.985 57.215 58.000 0.333 0.000 0.978 308 F CB 1.506 40.618 39.000 0.187 0.000 1.378 308 F HN 0.285 nan 8.300 nan 0.000 0.495 309 E N -0.008 120.293 120.200 0.168 0.000 2.162 309 E HA 0.052 4.402 4.350 0.001 0.000 0.193 309 E C -0.393 176.155 176.600 -0.087 0.000 0.953 309 E CA 0.586 57.026 56.400 0.066 0.000 0.849 309 E CB 0.148 29.945 29.700 0.162 0.000 0.810 309 E HN 0.750 nan 8.360 nan 0.000 0.470 310 Q N -0.290 119.530 119.800 0.033 0.000 2.472 310 Q HA 0.519 4.860 4.340 0.001 0.000 0.281 310 Q C -1.545 174.652 176.000 0.327 0.000 0.997 310 Q CA -0.625 55.250 55.803 0.120 0.000 0.828 310 Q CB 2.025 30.867 28.738 0.174 0.000 1.443 310 Q HN 0.005 nan 8.270 nan 0.000 0.390 311 I N 1.930 122.670 120.570 0.282 0.000 2.439 311 I HA 0.554 4.725 4.170 0.001 0.000 0.285 311 I C -1.556 174.569 176.117 0.012 0.000 1.021 311 I CA 0.026 61.394 61.300 0.113 0.000 1.091 311 I CB 1.333 39.357 38.000 0.039 0.000 1.242 311 I HN 0.890 nan 8.210 nan 0.000 0.439 312 Q N 5.167 124.972 119.800 0.009 0.000 2.356 312 Q HA 0.503 4.843 4.340 0.001 0.000 0.270 312 Q C -0.875 175.143 176.000 0.031 0.000 1.058 312 Q CA -0.550 55.303 55.803 0.084 0.000 0.802 312 Q CB 2.032 30.904 28.738 0.222 0.000 1.303 312 Q HN 0.906 nan 8.270 nan 0.000 0.444 313 E N 2.549 122.776 120.200 0.045 0.000 2.249 313 E HA 0.235 4.586 4.350 0.001 0.000 0.280 313 E C -1.646 175.025 176.600 0.118 0.000 1.016 313 E CA -0.420 56.020 56.400 0.068 0.000 0.830 313 E CB 0.855 30.682 29.700 0.211 0.000 1.081 313 E HN 0.675 nan 8.360 nan 0.000 0.395 314 H N 3.344 122.398 119.070 -0.028 0.000 3.128 314 H HA 0.134 4.690 4.556 0.001 0.000 0.336 314 H C -1.267 173.981 175.328 -0.134 0.000 1.026 314 H CA -0.458 55.445 56.048 -0.240 0.000 1.376 314 H CB 0.699 29.983 29.762 -0.796 0.000 1.882 314 H HN 0.579 nan 8.280 nan 0.000 0.479 315 D N 4.398 124.505 120.400 -0.488 0.000 2.686 315 D HA -0.168 4.473 4.640 0.001 0.000 0.235 315 D C 1.130 177.397 176.300 -0.055 0.000 1.160 315 D CA 2.051 55.900 54.000 -0.251 0.000 0.645 315 D CB -1.231 39.474 40.800 -0.158 0.000 1.039 315 D HN 1.199 nan 8.370 nan 0.000 0.423 316 G N -0.993 107.808 108.800 0.002 0.000 2.168 316 G HA2 -0.308 3.653 3.960 0.001 0.000 0.257 316 G HA3 -0.308 3.653 3.960 0.001 0.000 0.257 316 G C 0.280 175.257 174.900 0.128 0.000 0.997 316 G CA 0.660 45.822 45.100 0.103 0.000 0.708 316 G HN 0.513 nan 8.290 nan 0.000 0.520 317 L N -0.516 120.748 121.223 0.068 0.000 2.362 317 L HA 0.676 5.017 4.340 0.001 0.000 0.271 317 L C 0.217 177.019 176.870 -0.114 0.000 1.002 317 L CA -1.119 53.688 54.840 -0.055 0.000 0.818 317 L CB 2.011 44.001 42.059 -0.114 0.000 1.298 317 L HN -0.017 nan 8.230 nan 0.000 0.420 318 L N 3.051 124.087 121.223 -0.311 0.000 2.277 318 L HA 0.394 4.735 4.340 0.001 0.000 0.284 318 L C -1.059 175.557 176.870 -0.423 0.000 1.028 318 L CA -0.379 54.230 54.840 -0.385 0.000 0.835 318 L CB 0.557 42.257 42.059 -0.598 0.000 1.215 318 L HN 0.409 nan 8.230 nan 0.000 0.425 319 Y N 3.238 123.309 120.300 -0.381 0.000 2.404 319 Y HA 0.262 4.813 4.550 0.001 0.000 0.344 319 Y C 0.445 176.131 175.900 -0.357 0.000 0.995 319 Y CA -0.373 57.402 58.100 -0.542 0.000 1.201 319 Y CB 0.987 38.951 38.460 -0.828 0.000 1.151 319 Y HN 0.282 nan 8.280 nan 0.000 0.517 320 I N 3.030 123.458 120.570 -0.236 0.000 2.304 320 I HA 0.440 4.611 4.170 0.001 0.000 0.291 320 I C 0.714 176.938 176.117 0.179 0.000 1.018 320 I CA -0.966 60.249 61.300 -0.140 0.000 1.260 320 I CB 0.673 38.263 38.000 -0.685 0.000 1.390 320 I HN 0.872 nan 8.210 nan 0.000 0.475 321 G N 2.793 111.841 108.800 0.413 0.000 2.335 321 G HA2 0.575 4.535 3.960 0.001 0.000 0.316 321 G HA3 0.575 4.535 3.960 0.001 0.000 0.316 321 G C -0.233 174.834 174.900 0.278 0.000 1.129 321 G CA -0.206 45.125 45.100 0.386 0.000 0.899 321 G HN 0.725 nan 8.290 nan 0.000 0.448 322 T N 1.524 116.220 114.554 0.236 0.000 2.906 322 T HA 0.425 4.776 4.350 0.001 0.000 0.295 322 T C 0.884 175.624 174.700 0.066 0.000 1.061 322 T CA -0.705 61.581 62.100 0.309 0.000 1.000 322 T CB 1.292 70.501 68.868 0.568 0.000 1.103 322 T HN 0.227 nan 8.240 nan 0.000 0.486 323 L N 2.445 123.623 121.223 -0.075 0.000 2.607 323 L HA 0.359 4.699 4.340 0.001 0.000 0.228 323 L C 0.226 176.584 176.870 -0.852 0.000 1.123 323 L CA 0.238 54.744 54.840 -0.556 0.000 0.890 323 L CB -0.001 41.543 42.059 -0.859 0.000 1.103 323 L HN 0.590 nan 8.230 nan 0.000 0.468 324 F N -1.604 118.329 119.950 -0.029 0.000 2.764 324 F HA 0.325 4.852 4.527 0.001 0.000 0.310 324 F C 0.547 175.922 175.800 -0.709 0.000 1.124 324 F CA -0.438 57.444 58.000 -0.197 0.000 1.252 324 F CB 0.176 39.099 39.000 -0.129 0.000 1.010 324 F HN -0.009 nan 8.300 nan 0.000 0.518 325 H N -1.543 117.366 119.070 -0.268 0.000 3.008 325 H HA 0.435 4.992 4.556 0.001 0.000 0.354 325 H C 0.407 175.252 175.328 -0.805 0.000 1.252 325 H CA -0.682 55.177 56.048 -0.316 0.000 1.117 325 H CB 1.825 31.539 29.762 -0.080 0.000 1.857 325 H HN -0.026 nan 8.280 nan 0.000 0.547 326 G N 0.585 109.233 108.800 -0.254 0.000 3.591 326 G HA2 0.292 4.252 3.960 0.001 0.000 0.282 326 G HA3 0.292 4.252 3.960 0.001 0.000 0.282 326 G C -0.388 174.502 174.900 -0.017 0.000 1.238 326 G CA 0.003 45.025 45.100 -0.131 0.000 0.993 326 G HN 0.279 nan 8.290 nan 0.000 0.542 327 S N -1.215 114.495 115.700 0.017 0.000 2.564 327 S HA 0.492 4.963 4.470 0.001 0.000 0.274 327 S C -0.670 174.016 174.600 0.143 0.000 1.124 327 S CA -0.447 57.792 58.200 0.067 0.000 0.869 327 S CB 2.465 65.691 63.200 0.043 0.000 1.105 327 S HN -0.012 nan 8.310 nan 0.000 0.472 328 V N 2.173 122.188 119.914 0.169 0.000 2.383 328 V HA 0.577 4.698 4.120 0.001 0.000 0.275 328 V C 0.782 176.926 176.094 0.083 0.000 1.036 328 V CA -0.337 62.087 62.300 0.206 0.000 0.889 328 V CB 0.969 32.966 31.823 0.291 0.000 0.985 328 V HN 0.956 nan 8.190 nan 0.000 0.459 329 G N 4.482 113.355 108.800 0.122 0.000 2.322 329 G HA2 0.574 4.534 3.960 0.001 0.000 0.309 329 G HA3 0.574 4.534 3.960 0.001 0.000 0.309 329 G C -0.736 174.024 174.900 -0.233 0.000 1.121 329 G CA -0.205 44.936 45.100 0.068 0.000 0.886 329 G HN 0.502 nan 8.290 nan 0.000 0.447 330 I N 2.992 123.370 120.570 -0.320 0.000 2.474 330 I HA 0.557 4.727 4.170 0.001 0.000 0.294 330 I C 0.214 176.122 176.117 -0.349 0.000 1.005 330 I CA -0.786 60.192 61.300 -0.538 0.000 1.113 330 I CB 0.909 38.481 38.000 -0.712 0.000 1.289 330 I HN 0.472 nan 8.210 nan 0.000 0.436 331 L N 3.908 124.913 121.223 -0.363 0.000 2.286 331 L HA 0.812 5.153 4.340 0.001 0.000 0.265 331 L C -0.884 175.845 176.870 -0.235 0.000 1.012 331 L CA -1.091 53.590 54.840 -0.264 0.000 0.818 331 L CB 2.134 44.019 42.059 -0.290 0.000 1.337 331 L HN 0.390 nan 8.230 nan 0.000 0.438 332 V N 1.196 121.021 119.914 -0.149 0.000 2.445 332 V HA 0.571 4.692 4.120 0.001 0.000 0.283 332 V C -1.261 174.845 176.094 0.021 0.000 1.014 332 V CA -0.559 61.712 62.300 -0.048 0.000 0.852 332 V CB 0.757 32.573 31.823 -0.011 0.000 1.021 332 V HN 0.640 nan 8.190 nan 0.000 0.435 333 Y N 0.000 120.276 120.300 -0.041 0.000 2.660 333 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 333 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 333 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758