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 1i33_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 P HA 0.150 nan 4.420 nan 0.000 0.261 2 P C -0.089 177.217 177.300 0.010 0.000 1.173 2 P CA 0.428 63.524 63.100 -0.007 0.000 0.760 2 P CB 0.264 31.968 31.700 0.006 0.000 0.783 3 I N 3.749 124.308 120.570 -0.018 0.000 2.494 3 I HA 0.016 4.187 4.170 0.000 0.000 0.289 3 I C 0.841 176.990 176.117 0.053 0.000 1.106 3 I CA -0.360 60.941 61.300 0.002 0.000 1.369 3 I CB 0.169 38.089 38.000 -0.132 0.000 1.410 3 I HN 0.072 nan 8.210 nan 0.000 0.523 4 K N 7.353 127.826 120.400 0.121 0.000 2.315 4 K HA 0.270 4.590 4.320 0.000 0.000 0.291 4 K C -0.299 176.370 176.600 0.114 0.000 1.074 4 K CA -0.153 56.199 56.287 0.108 0.000 0.936 4 K CB 0.638 33.193 32.500 0.092 0.000 1.049 4 K HN 0.523 nan 8.250 nan 0.000 0.471 5 V N -0.757 119.197 119.914 0.068 0.000 2.864 5 V HA 0.968 5.088 4.120 0.000 0.000 0.314 5 V C 0.136 176.215 176.094 -0.024 0.000 1.073 5 V CA -0.918 61.390 62.300 0.014 0.000 0.956 5 V CB 2.145 33.969 31.823 0.002 0.000 1.023 5 V HN 0.638 nan 8.190 nan 0.000 0.435 6 G N 2.772 111.470 108.800 -0.169 0.000 2.571 6 G HA2 0.708 4.668 3.960 0.000 0.000 0.304 6 G HA3 0.708 4.668 3.960 0.000 0.000 0.304 6 G C -1.289 173.543 174.900 -0.113 0.000 1.314 6 G CA -0.786 44.228 45.100 -0.144 0.000 0.975 6 G HN 0.701 nan 8.290 nan 0.000 0.485 7 I N 1.738 122.362 120.570 0.091 0.000 2.382 7 I HA 0.262 4.433 4.170 0.000 0.000 0.286 7 I C -0.669 175.601 176.117 0.255 0.000 1.002 7 I CA -1.084 60.294 61.300 0.130 0.000 1.135 7 I CB 1.329 39.439 38.000 0.183 0.000 1.288 7 I HN 0.387 nan 8.210 nan 0.000 0.448 8 N N 4.764 123.619 118.700 0.258 0.000 2.457 8 N HA 0.585 5.325 4.740 0.000 0.000 0.250 8 N C -0.008 175.687 175.510 0.309 0.000 0.982 8 N CA 0.256 53.533 53.050 0.377 0.000 0.941 8 N CB 1.045 39.857 38.487 0.541 0.000 1.120 8 N HN 0.877 nan 8.380 nan 0.000 0.505 9 G N 2.943 111.919 108.800 0.293 0.000 3.251 9 G HA2 -0.186 3.775 3.960 0.000 0.000 0.680 9 G HA3 -0.186 3.775 3.960 0.000 0.000 0.680 9 G C -0.850 174.211 174.900 0.268 0.000 1.129 9 G CA -0.793 44.463 45.100 0.259 0.000 0.994 9 G HN 0.485 nan 8.290 nan 0.000 0.450 10 F N 3.737 123.718 119.950 0.052 0.000 2.753 10 F HA 0.548 5.076 4.527 0.000 0.000 0.314 10 F C 1.150 176.982 175.800 0.053 0.000 1.215 10 F CA 0.049 58.016 58.000 -0.054 0.000 1.243 10 F CB 0.118 38.901 39.000 -0.363 0.000 1.400 10 F HN 0.646 nan 8.300 nan 0.000 0.548 11 G N 0.953 109.762 108.800 0.015 0.000 2.782 11 G HA2 0.180 4.140 3.960 0.000 0.000 0.201 11 G HA3 0.180 4.140 3.960 0.000 0.000 0.201 11 G C 1.066 175.929 174.900 -0.062 0.000 1.374 11 G CA -0.352 44.768 45.100 0.032 0.000 1.039 11 G HN 0.089 nan 8.290 nan 0.000 0.576 12 R N -0.554 119.955 120.500 0.015 0.000 2.132 12 R HA -0.128 4.212 4.340 0.000 0.000 0.233 12 R C 2.566 178.862 176.300 -0.007 0.000 1.125 12 R CA 1.319 57.432 56.100 0.021 0.000 0.914 12 R CB -1.145 29.201 30.300 0.076 0.000 0.845 12 R HN 0.500 nan 8.270 nan 0.000 0.431 13 I N -0.104 120.483 120.570 0.029 0.000 2.091 13 I HA -0.206 3.964 4.170 0.000 0.000 0.239 13 I C 2.457 178.562 176.117 -0.021 0.000 1.061 13 I CA 1.806 63.135 61.300 0.048 0.000 1.317 13 I CB -2.176 35.879 38.000 0.093 0.000 1.031 13 I HN 0.250 nan 8.210 nan 0.000 0.401 14 G N 1.329 110.094 108.800 -0.059 0.000 2.672 14 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 14 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 14 G C 1.855 176.568 174.900 -0.312 0.000 1.238 14 G CA 1.180 46.208 45.100 -0.121 0.000 0.791 14 G HN 0.356 nan 8.290 nan 0.000 0.606 15 R N -0.655 119.424 120.500 -0.701 0.000 2.094 15 R HA -0.073 4.268 4.340 0.000 0.000 0.239 15 R C 2.827 179.025 176.300 -0.169 0.000 1.137 15 R CA 1.650 57.355 56.100 -0.659 0.000 0.943 15 R CB -0.502 29.443 30.300 -0.592 0.000 0.850 15 R HN 0.292 nan 8.270 nan 0.000 0.433 16 M N 0.374 119.900 119.600 -0.124 0.000 2.103 16 M HA -0.207 4.273 4.480 0.000 0.000 0.255 16 M C 2.404 178.596 176.300 -0.179 0.000 1.074 16 M CA 1.667 56.911 55.300 -0.093 0.000 1.090 16 M CB -0.724 31.859 32.600 -0.028 0.000 1.325 16 M HN 0.062 nan 8.290 nan 0.000 0.403 17 V N -0.485 119.349 119.914 -0.132 0.000 2.358 17 V HA -0.261 3.859 4.120 0.000 0.000 0.246 17 V C 2.158 178.171 176.094 -0.134 0.000 1.047 17 V CA 1.716 63.917 62.300 -0.165 0.000 1.035 17 V CB -0.877 30.892 31.823 -0.089 0.000 0.658 17 V HN 0.314 nan 8.190 nan 0.000 0.452 18 F N 1.090 120.949 119.950 -0.150 0.000 2.186 18 F HA -0.176 4.352 4.527 0.000 0.000 0.299 18 F C 2.445 178.151 175.800 -0.155 0.000 1.090 18 F CA 1.713 59.658 58.000 -0.092 0.000 1.307 18 F CB -0.291 38.761 39.000 0.087 0.000 1.019 18 F HN 0.191 nan 8.300 nan 0.000 0.489 19 Q N -0.085 119.599 119.800 -0.194 0.000 2.167 19 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 19 Q C 2.469 178.263 176.000 -0.344 0.000 0.970 19 Q CA 1.155 56.844 55.803 -0.191 0.000 0.855 19 Q CB -0.452 28.336 28.738 0.083 0.000 0.911 19 Q HN 0.513 nan 8.270 nan 0.000 0.438 20 A N 1.288 123.792 122.820 -0.526 0.000 1.902 20 A HA -0.165 4.155 4.320 0.000 0.000 0.217 20 A C 2.062 179.283 177.584 -0.606 0.000 1.181 20 A CA 1.037 52.576 52.037 -0.831 0.000 0.623 20 A CB -0.597 17.763 19.000 -1.067 0.000 0.818 20 A HN 0.269 nan 8.150 nan 0.000 0.443 21 I N -0.274 119.988 120.570 -0.514 0.000 2.099 21 I HA -0.369 3.801 4.170 0.000 0.000 0.239 21 I C 2.605 178.450 176.117 -0.453 0.000 1.066 21 I CA 1.545 62.583 61.300 -0.437 0.000 1.324 21 I CB -0.758 37.004 38.000 -0.396 0.000 1.037 21 I HN 0.399 nan 8.210 nan 0.000 0.401 22 C N 0.500 119.404 119.300 -0.660 0.000 2.413 22 C HA -0.216 4.244 4.460 0.000 0.000 0.276 22 C C 2.597 177.416 174.990 -0.286 0.000 1.236 22 C CA 1.138 59.750 59.018 -0.677 0.000 1.735 22 C CB -1.168 25.722 27.740 -1.418 0.000 2.031 22 C HN 0.575 nan 8.230 nan 0.000 0.474 23 D N 0.339 120.671 120.400 -0.113 0.000 2.116 23 D HA -0.189 4.451 4.640 0.000 0.000 0.193 23 D C 2.168 178.497 176.300 0.049 0.000 0.998 23 D CA 1.489 55.566 54.000 0.127 0.000 0.836 23 D CB -0.278 40.628 40.800 0.176 0.000 0.951 23 D HN 0.568 nan 8.370 nan 0.000 0.449 24 Q N -0.996 118.766 119.800 -0.063 0.000 2.500 24 Q HA 0.076 4.416 4.340 0.000 0.000 0.213 24 Q C 1.137 177.104 176.000 -0.056 0.000 0.974 24 Q CA 0.650 56.428 55.803 -0.042 0.000 0.918 24 Q CB 0.166 28.844 28.738 -0.101 0.000 0.980 24 Q HN 0.471 nan 8.270 nan 0.000 0.505 25 G N 0.645 109.395 108.800 -0.083 0.000 2.198 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 25 G C 0.269 175.101 174.900 -0.114 0.000 1.042 25 G CA 0.049 45.101 45.100 -0.081 0.000 0.791 25 G HN 0.241 nan 8.290 nan 0.000 0.502 26 L N -0.435 120.689 121.223 -0.165 0.000 2.463 26 L HA 0.453 4.793 4.340 0.000 0.000 0.219 26 L C 1.635 178.376 176.870 -0.215 0.000 1.088 26 L CA -0.149 54.589 54.840 -0.170 0.000 0.849 26 L CB -0.133 41.818 42.059 -0.179 0.000 1.012 26 L HN 0.455 nan 8.230 nan 0.000 0.468 27 I N 1.033 121.439 120.570 -0.274 0.000 2.845 27 I HA 0.245 4.415 4.170 0.000 0.000 0.290 27 I C 1.354 177.253 176.117 -0.364 0.000 1.202 27 I CA 1.150 62.243 61.300 -0.345 0.000 1.406 27 I CB -0.395 37.391 38.000 -0.357 0.000 1.383 27 I HN 0.434 nan 8.210 nan 0.000 0.549 28 G N 3.912 112.372 108.800 -0.567 0.000 3.079 28 G HA2 -0.392 3.569 3.960 0.000 0.000 0.214 28 G HA3 -0.392 3.569 3.960 0.000 0.000 0.214 28 G C 0.870 175.655 174.900 -0.191 0.000 1.335 28 G CA 0.914 45.753 45.100 -0.435 0.000 0.822 28 G HN 0.909 nan 8.290 nan 0.000 0.545 29 T N -1.337 113.130 114.554 -0.144 0.000 2.673 29 T HA 0.190 4.540 4.350 0.000 0.000 0.248 29 T C 1.859 176.506 174.700 -0.088 0.000 1.080 29 T CA 1.904 63.952 62.100 -0.088 0.000 1.203 29 T CB -0.316 68.510 68.868 -0.070 0.000 0.893 29 T HN 0.319 nan 8.240 nan 0.000 0.404 30 E N 1.183 121.322 120.200 -0.101 0.000 2.028 30 E HA 0.187 4.537 4.350 0.000 0.000 0.190 30 E C 0.863 177.396 176.600 -0.111 0.000 0.984 30 E CA 0.642 56.984 56.400 -0.096 0.000 0.800 30 E CB -0.050 29.590 29.700 -0.100 0.000 0.758 30 E HN 0.603 nan 8.360 nan 0.000 0.448 31 I N 1.479 121.962 120.570 -0.143 0.000 2.441 31 I HA 0.166 4.337 4.170 0.000 0.000 0.295 31 I C -0.205 175.817 176.117 -0.158 0.000 0.994 31 I CA -0.673 60.544 61.300 -0.137 0.000 1.144 31 I CB 1.752 39.662 38.000 -0.149 0.000 1.314 31 I HN -0.207 nan 8.210 nan 0.000 0.445 32 D N 6.272 126.632 120.400 -0.067 0.000 2.460 32 D HA 0.220 4.860 4.640 0.000 0.000 0.232 32 D C -0.811 175.585 176.300 0.159 0.000 1.079 32 D CA -0.366 53.642 54.000 0.012 0.000 0.864 32 D CB 1.686 42.549 40.800 0.105 0.000 1.048 32 D HN 0.104 nan 8.370 nan 0.000 0.523 33 V N 5.405 125.485 119.914 0.276 0.000 2.352 33 V HA 0.015 4.135 4.120 0.000 0.000 0.253 33 V C 1.852 178.095 176.094 0.248 0.000 1.083 33 V CA -0.380 62.078 62.300 0.264 0.000 0.993 33 V CB 0.714 32.747 31.823 0.351 0.000 1.111 33 V HN 0.429 nan 8.190 nan 0.000 0.490 34 V N 3.641 123.650 119.914 0.158 0.000 2.295 34 V HA -0.008 4.113 4.120 0.000 0.000 0.246 34 V C 1.102 177.222 176.094 0.042 0.000 1.049 34 V CA 2.065 64.423 62.300 0.096 0.000 1.024 34 V CB -0.522 31.371 31.823 0.117 0.000 0.648 34 V HN 0.953 nan 8.190 nan 0.000 0.447 35 A N -1.105 121.752 122.820 0.062 0.000 2.586 35 A HA 0.700 5.020 4.320 0.000 0.000 0.290 35 A C -1.164 176.409 177.584 -0.019 0.000 1.086 35 A CA 0.148 52.182 52.037 -0.005 0.000 0.665 35 A CB 1.669 20.692 19.000 0.039 0.000 1.279 35 A HN 0.828 nan 8.150 nan 0.000 0.423 36 V N -1.782 118.036 119.914 -0.160 0.000 2.914 36 V HA 0.931 5.051 4.120 0.000 0.000 0.314 36 V C -0.804 175.225 176.094 -0.108 0.000 1.084 36 V CA -0.795 61.374 62.300 -0.219 0.000 0.963 36 V CB 1.386 32.713 31.823 -0.826 0.000 1.025 36 V HN 1.054 nan 8.190 nan 0.000 0.432 37 V N 2.874 122.810 119.914 0.037 0.000 2.604 37 V HA 0.758 4.878 4.120 0.000 0.000 0.305 37 V C -0.577 175.608 176.094 0.151 0.000 1.043 37 V CA -0.101 62.249 62.300 0.083 0.000 0.888 37 V CB 1.484 33.383 31.823 0.127 0.000 0.995 37 V HN 1.174 nan 8.190 nan 0.000 0.429 38 D N 2.537 123.044 120.400 0.178 0.000 2.710 38 D HA 0.224 4.864 4.640 0.000 0.000 0.276 38 D C 0.411 176.841 176.300 0.216 0.000 1.267 38 D CA -0.547 53.609 54.000 0.260 0.000 0.772 38 D CB 2.054 43.116 40.800 0.436 0.000 1.299 38 D HN 0.302 nan 8.370 nan 0.000 0.421 39 M N 0.237 119.959 119.600 0.203 0.000 2.623 39 M HA -0.027 4.454 4.480 0.000 0.000 0.258 39 M C 0.878 177.245 176.300 0.111 0.000 1.067 39 M CA 1.077 56.460 55.300 0.137 0.000 1.068 39 M CB -1.314 31.360 32.600 0.123 0.000 1.409 39 M HN 0.228 nan 8.290 nan 0.000 0.504 40 S N -0.432 115.361 115.700 0.155 0.000 2.546 40 S HA 0.462 4.932 4.470 0.000 0.000 0.274 40 S C 0.510 175.175 174.600 0.109 0.000 1.121 40 S CA -0.464 57.777 58.200 0.068 0.000 0.887 40 S CB 1.656 64.841 63.200 -0.025 0.000 1.094 40 S HN 0.346 nan 8.310 nan 0.000 0.474 41 T N 0.046 114.618 114.554 0.030 0.000 3.132 41 T HA 0.279 4.629 4.350 0.000 0.000 0.274 41 T C 0.319 175.012 174.700 -0.012 0.000 1.011 41 T CA -0.367 61.779 62.100 0.077 0.000 0.899 41 T CB -0.432 68.466 68.868 0.050 0.000 1.089 41 T HN 0.473 nan 8.240 nan 0.000 0.543 42 N N 2.128 120.730 118.700 -0.164 0.000 2.454 42 N HA 0.229 4.969 4.740 0.000 0.000 0.285 42 N C 1.447 176.842 175.510 -0.191 0.000 1.233 42 N CA 0.331 53.282 53.050 -0.164 0.000 1.036 42 N CB 0.589 38.966 38.487 -0.184 0.000 1.423 42 N HN 0.465 nan 8.380 nan 0.000 0.495 43 A N 3.854 126.682 122.820 0.013 0.000 1.986 43 A HA -0.181 4.139 4.320 0.000 0.000 0.220 43 A C 1.935 179.616 177.584 0.163 0.000 1.171 43 A CA 1.324 53.459 52.037 0.163 0.000 0.640 43 A CB -0.260 18.821 19.000 0.135 0.000 0.811 43 A HN 0.765 nan 8.150 nan 0.000 0.451 44 E N -1.605 118.659 120.200 0.108 0.000 2.058 44 E HA -0.241 4.109 4.350 0.000 0.000 0.194 44 E C 1.924 178.662 176.600 0.230 0.000 0.997 44 E CA 1.577 58.067 56.400 0.149 0.000 0.801 44 E CB -0.375 29.387 29.700 0.104 0.000 0.746 44 E HN 0.773 nan 8.360 nan 0.000 0.450 45 Y N 0.930 121.236 120.300 0.010 0.000 2.097 45 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 45 Y C 2.018 178.071 175.900 0.254 0.000 1.152 45 Y CA 1.425 59.566 58.100 0.068 0.000 1.136 45 Y CB -0.522 37.867 38.460 -0.120 0.000 0.975 45 Y HN -0.049 nan 8.280 nan 0.000 0.498 46 F N -0.023 120.071 119.950 0.241 0.000 2.120 46 F HA -0.246 4.281 4.527 0.000 0.000 0.300 46 F C 2.685 178.591 175.800 0.176 0.000 1.095 46 F CA 1.198 59.315 58.000 0.196 0.000 1.249 46 F CB -1.604 37.530 39.000 0.224 0.000 0.995 46 F HN 0.150 nan 8.300 nan 0.000 0.480 47 A N -0.817 122.227 122.820 0.374 0.000 1.908 47 A HA -0.270 4.050 4.320 0.000 0.000 0.218 47 A C 2.155 179.875 177.584 0.226 0.000 1.181 47 A CA 1.734 53.938 52.037 0.278 0.000 0.627 47 A CB -1.535 17.607 19.000 0.236 0.000 0.818 47 A HN 0.474 nan 8.150 nan 0.000 0.445 48 Y N 0.511 120.896 120.300 0.141 0.000 2.070 48 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 48 Y C 2.459 178.425 175.900 0.110 0.000 1.148 48 Y CA 2.353 60.545 58.100 0.154 0.000 1.125 48 Y CB -0.787 37.754 38.460 0.136 0.000 0.975 48 Y HN 0.429 nan 8.280 nan 0.000 0.492 49 Q N -0.545 119.150 119.800 -0.174 0.000 2.248 49 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 49 Q C 2.207 178.143 176.000 -0.107 0.000 0.984 49 Q CA 2.025 57.681 55.803 -0.245 0.000 0.875 49 Q CB -0.194 28.470 28.738 -0.124 0.000 0.910 49 Q HN 0.613 nan 8.270 nan 0.000 0.433 50 M N -0.625 118.982 119.600 0.012 0.000 2.394 50 M HA -0.044 4.436 4.480 0.000 0.000 0.266 50 M C 1.574 177.848 176.300 -0.045 0.000 1.098 50 M CA 0.884 56.231 55.300 0.079 0.000 1.149 50 M CB 0.225 32.982 32.600 0.261 0.000 1.369 50 M HN -0.051 nan 8.290 nan 0.000 0.450 51 K N -0.350 119.944 120.400 -0.177 0.000 2.432 51 K HA -0.000 4.320 4.320 0.000 0.000 0.196 51 K C -0.260 175.875 176.600 -0.776 0.000 1.038 51 K CA 0.654 56.673 56.287 -0.446 0.000 0.986 51 K CB 0.154 32.354 32.500 -0.500 0.000 0.782 51 K HN 0.341 nan 8.250 nan 0.000 0.485 52 H N -0.045 118.917 119.070 -0.180 0.000 2.840 52 H HA 0.220 4.776 4.556 0.000 0.000 0.340 52 H C -1.416 173.814 175.328 -0.165 0.000 1.004 52 H CA -0.733 55.199 56.048 -0.195 0.000 1.288 52 H CB 1.660 31.236 29.762 -0.309 0.000 1.607 52 H HN -0.026 nan 8.280 nan 0.000 0.522 53 D N 2.218 122.633 120.400 0.024 0.000 2.736 53 D HA 0.121 4.761 4.640 0.000 0.000 0.243 53 D C 0.754 177.055 176.300 0.003 0.000 1.304 53 D CA -0.385 53.632 54.000 0.028 0.000 0.934 53 D CB 1.852 42.708 40.800 0.093 0.000 1.382 53 D HN 0.415 nan 8.370 nan 0.000 0.571 54 T N 1.851 116.401 114.554 -0.007 0.000 2.699 54 T HA -0.110 4.240 4.350 0.000 0.000 0.268 54 T C 1.787 176.428 174.700 -0.098 0.000 1.036 54 T CA 1.299 63.381 62.100 -0.031 0.000 1.147 54 T CB 0.257 69.119 68.868 -0.010 0.000 0.862 54 T HN 0.329 nan 8.240 nan 0.000 0.446 55 V N 0.082 119.884 119.914 -0.187 0.000 2.685 55 V HA 0.018 4.138 4.120 0.000 0.000 0.244 55 V C 2.018 177.821 176.094 -0.484 0.000 1.054 55 V CA 0.943 63.019 62.300 -0.374 0.000 1.076 55 V CB -0.313 31.173 31.823 -0.562 0.000 0.725 55 V HN 0.531 nan 8.190 nan 0.000 0.467 56 H N -0.013 119.006 119.070 -0.084 0.000 2.592 56 H HA 0.417 4.973 4.556 0.000 0.000 0.265 56 H C 1.384 176.612 175.328 -0.166 0.000 0.955 56 H CA 0.883 56.825 56.048 -0.176 0.000 1.175 56 H CB 0.565 30.240 29.762 -0.146 0.000 1.433 56 H HN 0.473 nan 8.280 nan 0.000 0.537 57 G N 1.396 110.176 108.800 -0.033 0.000 2.568 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.222 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.222 57 G C -0.408 174.467 174.900 -0.043 0.000 1.321 57 G CA -0.528 44.545 45.100 -0.045 0.000 0.893 57 G HN 0.338 nan 8.290 nan 0.000 0.569 58 R N 1.856 122.313 120.500 -0.071 0.000 2.357 58 R HA 0.572 4.912 4.340 0.000 0.000 0.296 58 R C -1.405 174.790 176.300 -0.174 0.000 1.052 58 R CA -0.789 55.238 56.100 -0.122 0.000 0.988 58 R CB 0.752 30.989 30.300 -0.106 0.000 1.025 58 R HN 0.598 nan 8.270 nan 0.000 0.469 59 P HA 0.052 nan 4.420 nan 0.000 0.272 59 P C -0.672 176.327 177.300 -0.502 0.000 1.230 59 P CA -0.247 62.538 63.100 -0.524 0.000 0.788 59 P CB 0.790 31.884 31.700 -1.010 0.000 0.949 60 K N 0.403 120.529 120.400 -0.457 0.000 2.487 60 K HA 0.064 4.385 4.320 0.000 0.000 0.192 60 K C 0.713 177.235 176.600 -0.128 0.000 1.027 60 K CA 0.573 56.745 56.287 -0.192 0.000 1.054 60 K CB -0.580 31.905 32.500 -0.025 0.000 0.824 60 K HN 0.595 nan 8.250 nan 0.000 0.510 61 Y N -0.725 119.579 120.300 0.007 0.000 2.621 61 Y HA 0.529 5.079 4.550 0.000 0.000 0.334 61 Y C 0.377 176.289 175.900 0.019 0.000 1.074 61 Y CA -1.757 56.347 58.100 0.008 0.000 1.149 61 Y CB 0.034 38.490 38.460 -0.006 0.000 1.302 61 Y HN -0.144 nan 8.280 nan 0.000 0.501 62 T N -0.495 114.204 114.554 0.241 0.000 2.875 62 T HA 0.721 5.071 4.350 0.000 0.000 0.284 62 T C -0.833 174.018 174.700 0.252 0.000 0.995 62 T CA -0.690 61.511 62.100 0.168 0.000 1.060 62 T CB 1.249 70.186 68.868 0.114 0.000 0.967 62 T HN 0.630 nan 8.240 nan 0.000 0.476 63 V N 2.325 122.360 119.914 0.203 0.000 2.588 63 V HA 0.663 4.784 4.120 0.000 0.000 0.304 63 V C -0.286 175.906 176.094 0.163 0.000 1.042 63 V CA -0.758 61.677 62.300 0.226 0.000 0.877 63 V CB 1.547 33.533 31.823 0.272 0.000 0.996 63 V HN 1.088 nan 8.190 nan 0.000 0.425 64 E N 2.704 122.996 120.200 0.154 0.000 2.331 64 E HA 0.780 5.131 4.350 0.000 0.000 0.275 64 E C -1.170 175.502 176.600 0.119 0.000 0.895 64 E CA -0.761 55.714 56.400 0.125 0.000 0.753 64 E CB 2.380 32.140 29.700 0.100 0.000 1.216 64 E HN 0.851 nan 8.360 nan 0.000 0.434 65 A N 2.802 125.689 122.820 0.112 0.000 2.304 65 A HA 0.675 4.995 4.320 0.000 0.000 0.323 65 A C -0.458 177.169 177.584 0.072 0.000 1.195 65 A CA -0.450 51.647 52.037 0.100 0.000 0.826 65 A CB 0.803 19.873 19.000 0.116 0.000 1.184 65 A HN 0.485 nan 8.150 nan 0.000 0.496 66 V N -0.356 119.592 119.914 0.056 0.000 3.141 66 V HA 0.680 4.801 4.120 0.000 0.000 0.312 66 V C -0.669 175.443 176.094 0.029 0.000 1.157 66 V CA -1.262 61.061 62.300 0.039 0.000 1.041 66 V CB 1.756 33.599 31.823 0.033 0.000 1.071 66 V HN 0.766 nan 8.190 nan 0.000 0.441 67 K N 1.259 121.672 120.400 0.021 0.000 2.213 67 K HA 0.412 4.732 4.320 0.000 0.000 0.270 67 K C 1.262 177.866 176.600 0.007 0.000 1.002 67 K CA 0.239 56.534 56.287 0.014 0.000 0.868 67 K CB 1.792 34.299 32.500 0.012 0.000 1.093 67 K HN 0.945 nan 8.250 nan 0.000 0.454 68 S N 1.311 117.013 115.700 0.003 0.000 2.365 68 S HA -0.131 4.340 4.470 0.000 0.000 0.225 68 S C 0.675 175.274 174.600 -0.001 0.000 1.039 68 S CA 0.752 58.950 58.200 -0.003 0.000 1.033 68 S CB -0.005 63.191 63.200 -0.007 0.000 0.887 68 S HN 0.423 nan 8.310 nan 0.000 0.447 69 S N 2.182 117.882 115.700 -0.000 0.000 2.557 69 S HA 0.477 4.947 4.470 0.000 0.000 0.291 69 S C -2.349 172.252 174.600 0.002 0.000 1.116 69 S CA -1.292 56.908 58.200 0.000 0.000 0.992 69 S CB 2.252 65.451 63.200 -0.002 0.000 1.028 69 S HN 0.190 nan 8.310 nan 0.000 0.484 70 P HA -0.096 nan 4.420 nan 0.000 0.231 70 P C 0.724 178.025 177.300 0.003 0.000 1.154 70 P CA 0.930 64.033 63.100 0.004 0.000 0.762 70 P CB -0.068 31.635 31.700 0.005 0.000 0.790 71 S N -0.376 115.325 115.700 0.001 0.000 2.446 71 S HA 0.009 4.479 4.470 0.000 0.000 0.225 71 S C 1.296 175.895 174.600 -0.002 0.000 1.016 71 S CA 0.228 58.428 58.200 -0.001 0.000 0.943 71 S CB -0.847 62.352 63.200 -0.002 0.000 0.786 71 S HN 0.196 nan 8.310 nan 0.000 0.508 72 V N 2.344 122.257 119.914 -0.001 0.000 2.715 72 V HA 0.269 4.389 4.120 0.000 0.000 0.299 72 V C 1.564 177.657 176.094 -0.002 0.000 1.054 72 V CA -0.585 61.713 62.300 -0.002 0.000 1.077 72 V CB 0.820 32.642 31.823 -0.002 0.000 0.972 72 V HN 0.282 nan 8.190 nan 0.000 0.484 73 E N 3.488 123.685 120.200 -0.004 0.000 2.046 73 E HA -0.061 4.289 4.350 0.000 0.000 0.190 73 E C 0.960 177.558 176.600 -0.004 0.000 0.982 73 E CA 1.624 58.021 56.400 -0.005 0.000 0.800 73 E CB -0.773 28.921 29.700 -0.010 0.000 0.756 73 E HN 0.997 nan 8.360 nan 0.000 0.449 74 T N -1.432 113.119 114.554 -0.006 0.000 2.863 74 T HA 0.741 5.091 4.350 0.000 0.000 0.285 74 T C 0.072 174.774 174.700 0.003 0.000 1.009 74 T CA -0.424 61.673 62.100 -0.004 0.000 0.989 74 T CB 1.976 70.835 68.868 -0.016 0.000 1.004 74 T HN 0.389 nan 8.240 nan 0.000 0.455 75 A N 2.696 125.525 122.820 0.014 0.000 2.613 75 A HA 0.331 4.651 4.320 0.000 0.000 0.230 75 A C 1.007 178.605 177.584 0.024 0.000 1.051 75 A CA 0.470 52.522 52.037 0.025 0.000 0.754 75 A CB -0.177 18.849 19.000 0.043 0.000 0.979 75 A HN 1.058 nan 8.150 nan 0.000 0.510 76 D N -0.389 120.027 120.400 0.026 0.000 2.602 76 D HA 0.241 4.881 4.640 0.000 0.000 0.265 76 D C -0.676 175.638 176.300 0.023 0.000 1.454 76 D CA 0.056 54.072 54.000 0.027 0.000 0.795 76 D CB -0.583 40.224 40.800 0.012 0.000 1.140 76 D HN 0.227 nan 8.370 nan 0.000 0.486 77 V N 0.914 120.843 119.914 0.026 0.000 2.709 77 V HA 0.450 4.571 4.120 0.000 0.000 0.308 77 V C -0.907 175.202 176.094 0.024 0.000 1.062 77 V CA -0.860 61.444 62.300 0.007 0.000 0.901 77 V CB 2.313 34.134 31.823 -0.002 0.000 1.003 77 V HN 0.026 nan 8.190 nan 0.000 0.425 78 L N 4.368 125.588 121.223 -0.005 0.000 2.325 78 L HA 0.714 5.054 4.340 0.000 0.000 0.278 78 L C -0.356 176.537 176.870 0.038 0.000 1.023 78 L CA -0.181 54.674 54.840 0.024 0.000 0.811 78 L CB 1.973 44.003 42.059 -0.049 0.000 1.249 78 L HN 0.477 nan 8.230 nan 0.000 0.431 79 V N 4.815 124.783 119.914 0.089 0.000 2.398 79 V HA 0.403 4.523 4.120 0.000 0.000 0.282 79 V C -0.578 175.605 176.094 0.148 0.000 1.014 79 V CA -0.684 61.674 62.300 0.097 0.000 0.838 79 V CB 1.750 33.617 31.823 0.073 0.000 1.018 79 V HN 0.404 nan 8.190 nan 0.000 0.432 80 V N 4.947 124.972 119.914 0.185 0.000 2.347 80 V HA 0.438 4.559 4.120 0.000 0.000 0.280 80 V C 0.673 176.846 176.094 0.131 0.000 1.021 80 V CA -0.709 61.697 62.300 0.177 0.000 0.847 80 V CB 1.310 33.233 31.823 0.168 0.000 0.990 80 V HN 0.966 nan 8.190 nan 0.000 0.444 81 N N 4.567 123.339 118.700 0.120 0.000 2.716 81 N HA -0.252 4.488 4.740 0.000 0.000 0.250 81 N C 1.209 176.775 175.510 0.094 0.000 1.033 81 N CA 1.562 54.668 53.050 0.093 0.000 0.727 81 N CB -0.955 37.567 38.487 0.058 0.000 0.950 81 N HN 1.398 nan 8.380 nan 0.000 0.541 82 G N -1.055 107.806 108.800 0.102 0.000 2.527 82 G HA2 -0.377 3.584 3.960 0.000 0.000 0.218 82 G HA3 -0.377 3.584 3.960 0.000 0.000 0.218 82 G C 0.014 174.984 174.900 0.117 0.000 1.177 82 G CA 0.517 45.674 45.100 0.094 0.000 0.695 82 G HN 0.782 nan 8.290 nan 0.000 0.517 83 H N 2.742 121.835 119.070 0.038 0.000 3.094 83 H HA 0.505 5.061 4.556 0.000 0.000 0.320 83 H C 0.964 176.324 175.328 0.054 0.000 1.000 83 H CA 0.602 56.675 56.048 0.042 0.000 1.413 83 H CB 0.272 30.059 29.762 0.042 0.000 1.405 83 H HN 0.453 nan 8.280 nan 0.000 0.586 84 R N 4.694 124.988 120.500 -0.342 0.000 2.312 84 R HA 0.339 4.679 4.340 0.000 0.000 0.311 84 R C -0.695 175.430 176.300 -0.291 0.000 1.004 84 R CA -0.818 55.148 56.100 -0.223 0.000 0.902 84 R CB 0.897 31.103 30.300 -0.157 0.000 1.073 84 R HN 0.477 nan 8.270 nan 0.000 0.457 85 I N 2.956 123.439 120.570 -0.145 0.000 2.436 85 I HA 0.211 4.381 4.170 0.000 0.000 0.289 85 I C 0.041 176.078 176.117 -0.133 0.000 1.010 85 I CA -0.561 60.651 61.300 -0.147 0.000 1.098 85 I CB 1.581 39.468 38.000 -0.188 0.000 1.266 85 I HN 0.148 nan 8.210 nan 0.000 0.434 86 K N 3.979 124.314 120.400 -0.108 0.000 2.298 86 K HA 0.340 4.660 4.320 0.000 0.000 0.280 86 K C -0.980 175.558 176.600 -0.103 0.000 1.032 86 K CA -0.253 55.987 56.287 -0.079 0.000 0.958 86 K CB 1.077 33.548 32.500 -0.048 0.000 0.978 86 K HN 0.611 nan 8.250 nan 0.000 0.472 87 C N 4.180 123.443 119.300 -0.062 0.000 2.184 87 C HA 0.262 4.723 4.460 0.000 0.000 0.328 87 C C 0.572 175.559 174.990 -0.006 0.000 1.081 87 C CA -1.077 57.919 59.018 -0.036 0.000 1.533 87 C CB -0.661 27.125 27.740 0.076 0.000 1.905 87 C HN 0.389 nan 8.230 nan 0.000 0.439 88 V N 2.921 122.816 119.914 -0.032 0.000 3.003 88 V HA 0.252 4.372 4.120 0.000 0.000 0.305 88 V C 0.346 176.436 176.094 -0.006 0.000 1.078 88 V CA -0.384 61.892 62.300 -0.039 0.000 1.083 88 V CB 1.063 32.829 31.823 -0.095 0.000 1.039 88 V HN 0.693 nan 8.190 nan 0.000 0.481 89 K N 2.797 123.186 120.400 -0.019 0.000 2.249 89 K HA 0.557 4.877 4.320 0.000 0.000 0.280 89 K C 0.060 176.658 176.600 -0.003 0.000 1.033 89 K CA 0.150 56.439 56.287 0.004 0.000 0.946 89 K CB 0.797 33.292 32.500 -0.008 0.000 1.005 89 K HN 0.879 nan 8.250 nan 0.000 0.469 90 A N 3.829 126.675 122.820 0.042 0.000 2.448 90 A HA 0.212 4.532 4.320 0.000 0.000 0.239 90 A C -0.412 177.188 177.584 0.027 0.000 1.080 90 A CA 0.023 52.096 52.037 0.059 0.000 0.779 90 A CB 0.183 19.250 19.000 0.112 0.000 1.026 90 A HN 0.723 nan 8.150 nan 0.000 0.499 91 Q N -0.426 119.390 119.800 0.027 0.000 2.496 91 Q HA 0.396 4.736 4.340 0.000 0.000 0.286 91 Q C 0.793 176.824 176.000 0.051 0.000 1.103 91 Q CA -0.812 54.990 55.803 -0.002 0.000 0.813 91 Q CB 1.555 30.246 28.738 -0.078 0.000 1.444 91 Q HN 0.823 nan 8.270 nan 0.000 0.443 92 R N 0.301 120.821 120.500 0.033 0.000 2.062 92 R HA 0.025 4.366 4.340 0.000 0.000 0.226 92 R C 0.320 176.655 176.300 0.058 0.000 1.125 92 R CA 0.742 56.890 56.100 0.080 0.000 0.966 92 R CB 0.096 30.427 30.300 0.051 0.000 0.861 92 R HN 0.497 nan 8.270 nan 0.000 0.433 93 N N 0.601 119.268 118.700 -0.055 0.000 2.424 93 N HA 0.144 4.884 4.740 0.000 0.000 0.271 93 N C -2.204 173.128 175.510 -0.297 0.000 0.985 93 N CA -2.046 50.903 53.050 -0.169 0.000 0.921 93 N CB 1.831 40.253 38.487 -0.109 0.000 1.149 93 N HN -0.274 nan 8.380 nan 0.000 0.492 94 P HA -0.215 nan 4.420 nan 0.000 0.218 94 P C 0.639 177.708 177.300 -0.384 0.000 1.150 94 P CA 1.549 64.246 63.100 -0.671 0.000 0.841 94 P CB 0.178 31.193 31.700 -1.142 0.000 0.784 95 A N -0.456 122.204 122.820 -0.267 0.000 2.019 95 A HA -0.180 4.140 4.320 0.000 0.000 0.219 95 A C 1.590 179.093 177.584 -0.136 0.000 1.164 95 A CA 1.625 53.576 52.037 -0.143 0.000 0.644 95 A CB -1.074 17.863 19.000 -0.105 0.000 0.805 95 A HN 0.124 nan 8.150 nan 0.000 0.449 96 D N -0.181 120.121 120.400 -0.163 0.000 2.323 96 D HA 0.175 4.815 4.640 0.000 0.000 0.239 96 D C -0.129 176.044 176.300 -0.212 0.000 1.129 96 D CA 0.290 54.201 54.000 -0.148 0.000 0.865 96 D CB -0.046 40.685 40.800 -0.114 0.000 0.913 96 D HN 0.374 nan 8.370 nan 0.000 0.517 97 L N 2.018 123.054 121.223 -0.311 0.000 2.289 97 L HA 0.240 4.580 4.340 0.000 0.000 0.285 97 L C -1.581 174.984 176.870 -0.509 0.000 1.049 97 L CA -1.790 52.716 54.840 -0.557 0.000 0.804 97 L CB 1.798 43.256 42.059 -1.001 0.000 1.195 97 L HN -0.268 nan 8.230 nan 0.000 0.428 98 P HA -0.087 nan 4.420 nan 0.000 0.286 98 P C 0.733 177.970 177.300 -0.104 0.000 1.577 98 P CA 0.248 63.221 63.100 -0.211 0.000 0.805 98 P CB -0.202 31.399 31.700 -0.166 0.000 1.706 99 W N 0.877 122.185 121.300 0.014 0.000 2.318 99 W HA -0.164 4.496 4.660 0.001 0.000 0.313 99 W C 2.594 179.114 176.519 0.002 0.000 1.221 99 W CA 0.956 58.312 57.345 0.018 0.000 1.266 99 W CB -1.199 28.282 29.460 0.035 0.000 1.150 99 W HN 0.133 nan 8.180 nan 0.000 0.496 100 G N 0.335 109.268 108.800 0.222 0.000 2.421 100 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 100 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 100 G C 1.377 176.327 174.900 0.083 0.000 1.171 100 G CA 1.281 46.453 45.100 0.120 0.000 0.775 100 G HN 0.243 nan 8.290 nan 0.000 0.543 101 K N 0.054 120.487 120.400 0.055 0.000 2.103 101 K HA 0.019 4.339 4.320 0.000 0.000 0.207 101 K C 2.270 178.896 176.600 0.043 0.000 1.048 101 K CA 0.991 57.295 56.287 0.029 0.000 0.930 101 K CB -0.245 32.252 32.500 -0.005 0.000 0.716 101 K HN 0.366 nan 8.250 nan 0.000 0.444 102 L N -0.494 120.776 121.223 0.079 0.000 2.446 102 L HA 0.136 4.476 4.340 0.000 0.000 0.219 102 L C 1.026 177.961 176.870 0.108 0.000 1.116 102 L CA 0.482 55.379 54.840 0.096 0.000 0.844 102 L CB 0.163 42.309 42.059 0.146 0.000 0.970 102 L HN 0.574 nan 8.230 nan 0.000 0.457 103 G N 0.689 109.556 108.800 0.112 0.000 2.171 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.238 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.238 103 G C -0.068 174.888 174.900 0.093 0.000 1.039 103 G CA -0.043 45.108 45.100 0.086 0.000 0.759 103 G HN 0.082 nan 8.290 nan 0.000 0.501 104 V N 0.721 120.716 119.914 0.134 0.000 2.383 104 V HA 0.352 4.473 4.120 0.000 0.000 0.275 104 V C 0.852 176.915 176.094 -0.052 0.000 1.036 104 V CA -0.094 62.247 62.300 0.067 0.000 0.889 104 V CB 1.541 33.434 31.823 0.115 0.000 0.985 104 V HN 0.296 nan 8.190 nan 0.000 0.459 105 D N 2.464 122.810 120.400 -0.090 0.000 2.269 105 D HA 0.050 4.690 4.640 0.000 0.000 0.220 105 D C -0.044 175.982 176.300 -0.456 0.000 0.962 105 D CA 1.241 55.088 54.000 -0.255 0.000 0.884 105 D CB 0.296 40.946 40.800 -0.250 0.000 1.023 105 D HN 0.531 nan 8.370 nan 0.000 0.484 106 Y N 0.772 120.964 120.300 -0.179 0.000 2.328 106 Y HA 0.413 4.963 4.550 0.000 0.000 0.337 106 Y C 0.076 175.759 175.900 -0.362 0.000 1.008 106 Y CA -0.692 57.279 58.100 -0.217 0.000 1.129 106 Y CB 1.828 40.201 38.460 -0.144 0.000 1.185 106 Y HN -0.364 nan 8.280 nan 0.000 0.476 107 V N 5.537 125.242 119.914 -0.348 0.000 2.448 107 V HA 0.352 4.472 4.120 0.000 0.000 0.295 107 V C -0.087 175.804 176.094 -0.339 0.000 1.025 107 V CA -0.941 61.012 62.300 -0.577 0.000 0.859 107 V CB 1.704 32.871 31.823 -1.094 0.000 0.988 107 V HN 0.624 nan 8.190 nan 0.000 0.431 108 I N 3.953 124.381 120.570 -0.237 0.000 2.281 108 I HA 0.248 4.418 4.170 0.000 0.000 0.293 108 I C 0.283 176.360 176.117 -0.066 0.000 1.085 108 I CA -0.322 60.911 61.300 -0.111 0.000 1.257 108 I CB 1.016 38.985 38.000 -0.051 0.000 1.430 108 I HN 0.615 nan 8.210 nan 0.000 0.489 109 E N 5.755 125.930 120.200 -0.042 0.000 1.932 109 E HA 0.092 4.442 4.350 0.000 0.000 0.275 109 E C 0.125 176.808 176.600 0.140 0.000 1.159 109 E CA -0.223 56.230 56.400 0.088 0.000 0.905 109 E CB 0.373 30.164 29.700 0.151 0.000 1.059 109 E HN 0.533 nan 8.360 nan 0.000 0.400 110 S N 1.508 117.302 115.700 0.157 0.000 2.751 110 S HA 0.067 4.538 4.470 0.000 0.000 0.247 110 S C 0.860 175.543 174.600 0.138 0.000 1.103 110 S CA -0.012 58.269 58.200 0.135 0.000 1.090 110 S CB -0.067 63.199 63.200 0.110 0.000 0.928 110 S HN 0.424 nan 8.310 nan 0.000 0.502 111 T N -2.888 111.760 114.554 0.157 0.000 3.037 111 T HA 0.436 4.787 4.350 0.000 0.000 0.251 111 T C 1.798 176.495 174.700 -0.004 0.000 1.079 111 T CA 0.845 63.004 62.100 0.099 0.000 1.067 111 T CB -0.405 68.536 68.868 0.121 0.000 0.948 111 T HN 1.344 nan 8.240 nan 0.000 0.496 112 G N 1.472 110.271 108.800 -0.002 0.000 2.184 112 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 112 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 112 G C 0.660 175.476 174.900 -0.139 0.000 0.975 112 G CA 0.534 45.612 45.100 -0.036 0.000 0.642 112 G HN 0.577 nan 8.290 nan 0.000 0.536 113 L N -1.210 119.802 121.223 -0.352 0.000 2.640 113 L HA 0.437 4.777 4.340 0.000 0.000 0.230 113 L C 0.549 176.927 176.870 -0.820 0.000 1.123 113 L CA 0.138 54.586 54.840 -0.653 0.000 0.900 113 L CB 0.156 41.643 42.059 -0.954 0.000 1.146 113 L HN 0.161 nan 8.230 nan 0.000 0.484 114 F N -0.956 119.051 119.950 0.096 0.000 2.688 114 F HA 0.149 4.676 4.527 0.000 0.000 0.376 114 F C 1.457 177.315 175.800 0.096 0.000 1.428 114 F CA -0.791 57.269 58.000 0.100 0.000 1.156 114 F CB -0.245 38.838 39.000 0.138 0.000 1.141 114 F HN -0.152 nan 8.300 nan 0.000 0.521 115 T N -3.906 110.739 114.554 0.152 0.000 3.317 115 T HA 0.049 4.399 4.350 0.000 0.000 0.250 115 T C 0.002 174.769 174.700 0.110 0.000 1.106 115 T CA -0.045 62.125 62.100 0.116 0.000 0.986 115 T CB -0.427 68.477 68.868 0.059 0.000 1.010 115 T HN 0.202 nan 8.240 nan 0.000 0.560 116 D N 0.464 120.950 120.400 0.142 0.000 2.344 116 D HA 0.353 4.994 4.640 0.000 0.000 0.239 116 D C 1.173 177.545 176.300 0.120 0.000 1.064 116 D CA -0.782 53.286 54.000 0.114 0.000 0.829 116 D CB 1.662 42.526 40.800 0.106 0.000 1.129 116 D HN -0.089 nan 8.370 nan 0.000 0.506 117 K N 3.303 123.761 120.400 0.096 0.000 2.108 117 K HA -0.272 4.048 4.320 0.000 0.000 0.219 117 K C 1.205 177.861 176.600 0.095 0.000 1.054 117 K CA 1.978 58.321 56.287 0.094 0.000 0.945 117 K CB -0.654 31.892 32.500 0.078 0.000 0.728 117 K HN 0.540 nan 8.250 nan 0.000 0.462 118 L N 0.856 122.128 121.223 0.082 0.000 1.955 118 L HA -0.141 4.199 4.340 0.000 0.000 0.213 118 L C 2.366 179.275 176.870 0.065 0.000 1.072 118 L CA 2.195 57.076 54.840 0.068 0.000 0.755 118 L CB -0.758 41.336 42.059 0.059 0.000 0.888 118 L HN 0.201 nan 8.230 nan 0.000 0.432 119 K N -0.501 119.952 120.400 0.089 0.000 2.103 119 K HA -0.152 4.168 4.320 0.000 0.000 0.207 119 K C 2.116 178.730 176.600 0.024 0.000 1.048 119 K CA 1.396 57.728 56.287 0.076 0.000 0.930 119 K CB -0.455 32.175 32.500 0.216 0.000 0.716 119 K HN 0.344 nan 8.250 nan 0.000 0.444 120 A N 1.638 124.533 122.820 0.124 0.000 2.019 120 A HA -0.191 4.130 4.320 0.000 0.000 0.219 120 A C 1.744 179.410 177.584 0.137 0.000 1.164 120 A CA 1.336 53.477 52.037 0.173 0.000 0.644 120 A CB -0.327 18.801 19.000 0.212 0.000 0.805 120 A HN 0.310 nan 8.150 nan 0.000 0.449 121 E N -0.481 119.771 120.200 0.086 0.000 2.333 121 E HA -0.095 4.255 4.350 0.000 0.000 0.198 121 E C 1.985 178.606 176.600 0.035 0.000 1.007 121 E CA 0.378 56.822 56.400 0.074 0.000 0.845 121 E CB -0.313 29.423 29.700 0.060 0.000 0.766 121 E HN 0.657 nan 8.360 nan 0.000 0.507 122 G N 1.197 109.973 108.800 -0.040 0.000 2.469 122 G HA2 -0.304 3.657 3.960 0.000 0.000 0.219 122 G HA3 -0.304 3.657 3.960 0.000 0.000 0.219 122 G C 1.248 176.113 174.900 -0.059 0.000 1.150 122 G CA 0.870 45.901 45.100 -0.115 0.000 0.763 122 G HN 0.338 nan 8.290 nan 0.000 0.561 123 H N 0.464 119.575 119.070 0.068 0.000 2.353 123 H HA -0.043 4.513 4.556 0.000 0.000 0.298 123 H C 2.719 178.144 175.328 0.162 0.000 1.103 123 H CA 1.385 57.564 56.048 0.218 0.000 1.293 123 H CB -0.143 29.675 29.762 0.093 0.000 1.372 123 H HN 0.362 nan 8.280 nan 0.000 0.501 124 I N 0.807 121.473 120.570 0.161 0.000 2.252 124 I HA -0.234 3.936 4.170 0.000 0.000 0.245 124 I C 2.223 178.374 176.117 0.057 0.000 1.102 124 I CA 1.146 62.485 61.300 0.066 0.000 1.385 124 I CB -0.186 37.820 38.000 0.010 0.000 1.064 124 I HN 0.139 nan 8.210 nan 0.000 0.414 125 K N 0.760 121.186 120.400 0.043 0.000 2.362 125 K HA -0.067 4.253 4.320 0.000 0.000 0.200 125 K C 1.819 178.440 176.600 0.035 0.000 1.046 125 K CA 1.083 57.381 56.287 0.018 0.000 0.952 125 K CB -0.251 32.245 32.500 -0.006 0.000 0.753 125 K HN 0.413 nan 8.250 nan 0.000 0.466 126 G N -0.148 108.710 108.800 0.097 0.000 2.985 126 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 126 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 126 G C 0.813 175.817 174.900 0.173 0.000 1.165 126 G CA 0.386 45.554 45.100 0.113 0.000 0.776 126 G HN 0.379 nan 8.290 nan 0.000 0.541 127 G N -1.579 107.314 108.800 0.155 0.000 2.192 127 G HA2 0.181 4.142 3.960 0.000 0.000 0.193 127 G HA3 0.181 4.142 3.960 0.000 0.000 0.193 127 G C 0.475 175.447 174.900 0.121 0.000 0.999 127 G CA 0.067 45.244 45.100 0.129 0.000 0.659 127 G HN 1.156 nan 8.290 nan 0.000 0.503 128 A N 0.105 123.004 122.820 0.132 0.000 2.322 128 A HA 0.773 5.093 4.320 0.000 0.000 0.269 128 A C 1.151 178.675 177.584 -0.099 0.000 1.094 128 A CA 1.005 53.017 52.037 -0.041 0.000 0.807 128 A CB 0.905 19.810 19.000 -0.158 0.000 1.047 128 A HN 0.378 nan 8.150 nan 0.000 0.487 129 K N -0.173 120.105 120.400 -0.202 0.000 2.214 129 K HA 0.108 4.428 4.320 0.000 0.000 0.201 129 K C 0.035 176.509 176.600 -0.209 0.000 1.049 129 K CA 0.715 56.868 56.287 -0.223 0.000 0.978 129 K CB 0.051 32.373 32.500 -0.297 0.000 0.842 129 K HN 0.566 nan 8.250 nan 0.000 0.474 130 K N 0.575 120.795 120.400 -0.300 0.000 2.444 130 K HA 0.437 4.757 4.320 0.000 0.000 0.252 130 K C -1.291 175.248 176.600 -0.103 0.000 0.993 130 K CA -0.859 55.346 56.287 -0.137 0.000 0.847 130 K CB 2.482 34.892 32.500 -0.150 0.000 1.340 130 K HN -0.124 nan 8.250 nan 0.000 0.446 131 V N 0.798 120.713 119.914 0.002 0.000 2.733 131 V HA 0.366 4.486 4.120 0.000 0.000 0.306 131 V C -0.911 175.186 176.094 0.005 0.000 1.084 131 V CA -0.997 61.282 62.300 -0.035 0.000 0.905 131 V CB 2.237 34.059 31.823 -0.002 0.000 1.010 131 V HN 0.415 nan 8.190 nan 0.000 0.424 132 V N 5.781 125.678 119.914 -0.029 0.000 2.326 132 V HA 0.460 4.581 4.120 0.000 0.000 0.281 132 V C -0.042 176.048 176.094 -0.008 0.000 1.015 132 V CA -0.316 61.968 62.300 -0.026 0.000 0.823 132 V CB 1.492 33.280 31.823 -0.059 0.000 1.009 132 V HN 0.708 nan 8.190 nan 0.000 0.436 133 I N 4.339 124.927 120.570 0.030 0.000 2.379 133 I HA 0.128 4.299 4.170 0.000 0.000 0.290 133 I C 1.245 177.417 176.117 0.091 0.000 1.063 133 I CA 0.134 61.477 61.300 0.072 0.000 1.351 133 I CB 1.502 39.558 38.000 0.095 0.000 1.410 133 I HN 0.708 nan 8.210 nan 0.000 0.505 134 S N 5.231 121.002 115.700 0.119 0.000 3.033 134 S HA 0.551 5.021 4.470 0.000 0.000 0.258 134 S C 0.150 174.909 174.600 0.265 0.000 1.207 134 S CA -0.284 58.050 58.200 0.223 0.000 1.248 134 S CB -0.386 62.936 63.200 0.205 0.000 0.932 134 S HN 0.765 nan 8.310 nan 0.000 0.472 135 A N 0.653 123.581 122.820 0.179 0.000 2.567 135 A HA 0.698 5.018 4.320 0.000 0.000 0.291 135 A C -3.358 174.262 177.584 0.061 0.000 1.048 135 A CA -1.521 50.564 52.037 0.080 0.000 0.661 135 A CB 0.024 19.052 19.000 0.047 0.000 1.288 135 A HN 0.282 nan 8.150 nan 0.000 0.424 136 P HA 0.399 nan 4.420 nan 0.000 0.265 136 P C -0.365 176.952 177.300 0.028 0.000 1.193 136 P CA 0.657 63.767 63.100 0.016 0.000 0.765 136 P CB 0.864 32.558 31.700 -0.009 0.000 0.823 137 A N 2.415 125.253 122.820 0.031 0.000 2.384 137 A HA 0.741 5.061 4.320 0.000 0.000 0.312 137 A C 0.127 177.731 177.584 0.033 0.000 1.113 137 A CA -0.254 51.809 52.037 0.042 0.000 0.779 137 A CB 1.168 20.202 19.000 0.056 0.000 1.307 137 A HN 0.521 nan 8.150 nan 0.000 0.436 138 S N -0.411 115.314 115.700 0.042 0.000 2.721 138 S HA 0.747 5.217 4.470 0.000 0.000 0.296 138 S C 0.997 175.624 174.600 0.046 0.000 1.093 138 S CA 0.199 58.420 58.200 0.036 0.000 0.959 138 S CB 0.632 63.852 63.200 0.033 0.000 1.301 138 S HN 2.649 nan 8.310 nan 0.000 0.550 139 G N -0.364 108.462 108.800 0.043 0.000 2.168 139 G HA2 0.189 4.149 3.960 0.000 0.000 0.263 139 G HA3 0.189 4.149 3.960 0.000 0.000 0.263 139 G C 1.204 176.132 174.900 0.047 0.000 0.977 139 G CA 0.566 45.695 45.100 0.048 0.000 0.659 139 G HN 2.394 nan 8.290 nan 0.000 0.533 140 G N -1.306 107.518 108.800 0.040 0.000 2.368 140 G HA2 0.308 4.268 3.960 0.000 0.000 0.290 140 G HA3 0.308 4.268 3.960 0.000 0.000 0.290 140 G C 0.411 175.340 174.900 0.048 0.000 1.098 140 G CA 0.985 46.108 45.100 0.038 0.000 1.073 140 G HN 2.236 nan 8.290 nan 0.000 0.511 141 A N -0.156 122.689 122.820 0.042 0.000 2.295 141 A HA 0.841 5.162 4.320 0.000 0.000 0.318 141 A C 0.504 178.090 177.584 0.004 0.000 1.134 141 A CA -0.394 51.670 52.037 0.044 0.000 0.827 141 A CB 0.921 19.952 19.000 0.052 0.000 1.136 141 A HN 0.868 nan 8.150 nan 0.000 0.493 142 K N 1.410 121.793 120.400 -0.030 0.000 2.382 142 K HA 0.239 4.559 4.320 0.000 0.000 0.286 142 K C -0.384 176.141 176.600 -0.125 0.000 1.062 142 K CA 0.603 56.796 56.287 -0.157 0.000 1.000 142 K CB -0.345 31.862 32.500 -0.487 0.000 0.954 142 K HN 0.567 nan 8.250 nan 0.000 0.470 143 T N 5.991 120.485 114.554 -0.099 0.000 2.780 143 T HA 0.406 4.756 4.350 0.000 0.000 0.294 143 T C 0.104 174.738 174.700 -0.110 0.000 0.949 143 T CA -0.338 61.715 62.100 -0.078 0.000 1.074 143 T CB 0.159 68.999 68.868 -0.047 0.000 0.910 143 T HN 0.443 nan 8.240 nan 0.000 0.501 144 I N 2.969 123.469 120.570 -0.116 0.000 2.545 144 I HA 0.438 4.608 4.170 0.000 0.000 0.292 144 I C -0.743 175.294 176.117 -0.133 0.000 1.040 144 I CA -1.143 60.068 61.300 -0.148 0.000 1.068 144 I CB 2.337 40.220 38.000 -0.194 0.000 1.251 144 I HN 0.264 nan 8.210 nan 0.000 0.424 145 V N 6.349 126.180 119.914 -0.139 0.000 2.349 145 V HA 0.297 4.417 4.120 0.000 0.000 0.284 145 V C 0.348 176.346 176.094 -0.160 0.000 1.014 145 V CA -0.775 61.451 62.300 -0.123 0.000 0.826 145 V CB 1.331 33.098 31.823 -0.093 0.000 1.009 145 V HN 0.624 nan 8.190 nan 0.000 0.431 146 M N 3.153 122.645 119.600 -0.179 0.000 2.255 146 M HA 0.148 4.628 4.480 0.000 0.000 0.356 146 M C 1.431 177.642 176.300 -0.149 0.000 1.338 146 M CA 1.483 56.661 55.300 -0.203 0.000 0.962 146 M CB -0.841 31.646 32.600 -0.187 0.000 1.877 146 M HN 1.062 nan 8.290 nan 0.000 0.463 147 G N 2.537 111.250 108.800 -0.146 0.000 2.143 147 G HA2 -0.148 3.812 3.960 0.000 0.000 0.249 147 G HA3 -0.148 3.812 3.960 0.000 0.000 0.249 147 G C 0.369 175.168 174.900 -0.168 0.000 0.981 147 G CA 0.168 45.209 45.100 -0.098 0.000 0.665 147 G HN 0.588 nan 8.290 nan 0.000 0.528 148 V N -0.575 119.208 119.914 -0.217 0.000 3.177 148 V HA 0.254 4.374 4.120 0.000 0.000 0.220 148 V C 1.016 176.995 176.094 -0.192 0.000 1.395 148 V CA 1.160 63.234 62.300 -0.377 0.000 1.317 148 V CB 0.569 32.234 31.823 -0.262 0.000 1.148 148 V HN 0.736 nan 8.190 nan 0.000 0.499 149 N N 0.557 119.188 118.700 -0.114 0.000 2.527 149 N HA -0.001 4.739 4.740 0.000 0.000 0.279 149 N C 1.139 176.494 175.510 -0.258 0.000 1.571 149 N CA 0.083 53.054 53.050 -0.131 0.000 0.858 149 N CB 0.156 38.545 38.487 -0.164 0.000 1.422 149 N HN 0.509 nan 8.380 nan 0.000 0.491 150 Q N 1.275 120.963 119.800 -0.187 0.000 2.119 150 Q HA -0.202 4.138 4.340 0.000 0.000 0.201 150 Q C 1.548 177.493 176.000 -0.092 0.000 0.972 150 Q CA 1.363 56.957 55.803 -0.348 0.000 0.847 150 Q CB -1.130 27.085 28.738 -0.871 0.000 0.903 150 Q HN 0.658 nan 8.270 nan 0.000 0.433 151 H N 1.562 120.655 119.070 0.037 0.000 2.431 151 H HA -0.083 4.473 4.556 0.001 0.000 0.297 151 H C 0.762 176.203 175.328 0.187 0.000 1.115 151 H CA 1.563 57.726 56.048 0.191 0.000 1.277 151 H CB -0.518 29.309 29.762 0.108 0.000 1.372 151 H HN 0.491 nan 8.280 nan 0.000 0.516 152 E N 0.338 120.210 120.200 -0.546 0.000 2.533 152 E HA -0.094 4.256 4.350 0.000 0.000 0.201 152 E C -0.316 176.331 176.600 0.078 0.000 1.097 152 E CA -0.207 56.045 56.400 -0.247 0.000 0.887 152 E CB -0.292 29.206 29.700 -0.337 0.000 0.855 152 E HN 0.435 nan 8.360 nan 0.000 0.540 153 Y N 1.467 121.800 120.300 0.055 0.000 2.335 153 Y HA 0.155 4.705 4.550 0.000 0.000 0.331 153 Y C -0.303 175.753 175.900 0.261 0.000 1.094 153 Y CA -1.057 57.166 58.100 0.205 0.000 1.253 153 Y CB 1.257 39.864 38.460 0.246 0.000 1.203 153 Y HN -0.288 nan 8.280 nan 0.000 0.508 154 S N 8.164 123.749 115.700 -0.192 0.000 2.498 154 S HA 0.385 4.855 4.470 0.000 0.000 0.324 154 S C -1.977 172.101 174.600 -0.869 0.000 1.071 154 S CA -1.789 56.082 58.200 -0.548 0.000 1.113 154 S CB 1.095 63.968 63.200 -0.545 0.000 0.976 154 S HN 0.621 nan 8.310 nan 0.000 0.462 155 P HA -0.018 nan 4.420 nan 0.000 0.223 155 P C 0.688 177.856 177.300 -0.220 0.000 1.144 155 P CA 0.893 63.725 63.100 -0.447 0.000 0.783 155 P CB 0.243 31.820 31.700 -0.204 0.000 0.771 156 A N -2.203 120.460 122.820 -0.261 0.000 2.229 156 A HA 0.173 4.493 4.320 0.000 0.000 0.211 156 A C 1.974 179.394 177.584 -0.274 0.000 1.193 156 A CA 0.654 52.616 52.037 -0.126 0.000 0.879 156 A CB -0.263 18.683 19.000 -0.089 0.000 0.911 156 A HN 0.037 nan 8.150 nan 0.000 0.492 157 S N -0.705 114.687 115.700 -0.514 0.000 2.514 157 S HA 0.138 4.608 4.470 0.000 0.000 0.223 157 S C 0.085 174.261 174.600 -0.707 0.000 1.046 157 S CA -0.110 57.742 58.200 -0.580 0.000 0.914 157 S CB -0.129 62.717 63.200 -0.590 0.000 0.807 157 S HN 0.720 nan 8.310 nan 0.000 0.497 158 H N 1.089 119.883 119.070 -0.459 0.000 2.597 158 H HA 0.397 4.953 4.556 0.000 0.000 0.303 158 H C 0.331 175.519 175.328 -0.234 0.000 1.057 158 H CA -0.436 55.474 56.048 -0.230 0.000 1.261 158 H CB 0.606 30.418 29.762 0.085 0.000 1.397 158 H HN 0.190 nan 8.280 nan 0.000 0.461 159 H N 1.940 121.139 119.070 0.216 0.000 2.855 159 H HA 0.175 4.731 4.556 0.000 0.000 0.259 159 H C -0.075 175.329 175.328 0.127 0.000 0.972 159 H CA 0.272 56.408 56.048 0.147 0.000 1.213 159 H CB 1.128 30.933 29.762 0.071 0.000 1.451 159 H HN 0.273 nan 8.280 nan 0.000 0.484 160 V N 2.871 122.912 119.914 0.212 0.000 2.305 160 V HA 0.219 4.340 4.120 0.000 0.000 0.275 160 V C -0.033 176.122 176.094 0.102 0.000 1.020 160 V CA -0.559 61.827 62.300 0.142 0.000 0.811 160 V CB 1.796 33.698 31.823 0.132 0.000 1.031 160 V HN -0.106 nan 8.190 nan 0.000 0.439 161 V N 3.197 123.151 119.914 0.068 0.000 2.617 161 V HA 0.597 4.717 4.120 0.000 0.000 0.298 161 V C 0.415 176.505 176.094 -0.007 0.000 1.048 161 V CA -0.248 62.053 62.300 0.002 0.000 0.964 161 V CB 2.054 33.833 31.823 -0.073 0.000 1.004 161 V HN 0.770 nan 8.190 nan 0.000 0.466 162 S N 2.136 117.823 115.700 -0.022 0.000 2.482 162 S HA 0.331 4.801 4.470 0.000 0.000 0.303 162 S C 0.426 175.016 174.600 -0.016 0.000 1.091 162 S CA -0.682 57.520 58.200 0.002 0.000 1.057 162 S CB 0.851 64.061 63.200 0.017 0.000 1.031 162 S HN 0.830 nan 8.310 nan 0.000 0.485 163 N N 2.890 121.602 118.700 0.019 0.000 2.314 163 N HA 0.348 5.088 4.740 0.000 0.000 0.200 163 N C 0.573 176.160 175.510 0.127 0.000 1.135 163 N CA 0.377 53.430 53.050 0.005 0.000 0.835 163 N CB -0.123 38.313 38.487 -0.086 0.000 0.989 163 N HN 0.921 nan 8.380 nan 0.000 0.478 164 A N 0.109 122.992 122.820 0.106 0.000 6.226 164 A HA -0.223 4.098 4.320 0.000 0.000 0.254 164 A C 0.164 177.824 177.584 0.126 0.000 2.160 164 A CA 0.533 52.623 52.037 0.089 0.000 0.705 164 A CB -1.751 17.279 19.000 0.050 0.000 1.036 164 A HN 0.507 nan 8.150 nan 0.000 0.366 165 S N -1.226 114.484 115.700 0.017 0.000 2.690 165 S HA 0.499 4.969 4.470 0.000 0.000 0.291 165 S C 1.485 175.997 174.600 -0.147 0.000 1.138 165 S CA 0.161 58.275 58.200 -0.144 0.000 1.013 165 S CB 0.931 64.065 63.200 -0.109 0.000 1.053 165 S HN 2.434 nan 8.310 nan 0.000 0.539 166 C N 0.366 119.447 119.300 -0.365 0.000 2.403 166 C HA -0.075 4.386 4.460 0.000 0.000 0.277 166 C C 2.403 177.387 174.990 -0.010 0.000 1.248 166 C CA 1.387 60.369 59.018 -0.060 0.000 1.762 166 C CB -2.311 25.459 27.740 0.050 0.000 2.014 166 C HN 0.900 nan 8.230 nan 0.000 0.486 167 T N 0.894 115.435 114.554 -0.021 0.000 2.812 167 T HA -0.094 4.256 4.350 0.000 0.000 0.264 167 T C 1.900 176.455 174.700 -0.241 0.000 1.042 167 T CA 2.233 64.222 62.100 -0.184 0.000 1.140 167 T CB -0.632 68.259 68.868 0.039 0.000 0.870 167 T HN 0.684 nan 8.240 nan 0.000 0.445 168 T N 2.414 116.897 114.554 -0.118 0.000 2.833 168 T HA -0.066 4.284 4.350 0.000 0.000 0.269 168 T C 1.868 176.509 174.700 -0.098 0.000 1.054 168 T CA 0.726 62.770 62.100 -0.092 0.000 1.135 168 T CB -0.294 68.546 68.868 -0.047 0.000 0.869 168 T HN 0.331 nan 8.240 nan 0.000 0.466 169 N N 0.259 118.915 118.700 -0.073 0.000 2.573 169 N HA -0.034 4.706 4.740 0.000 0.000 0.187 169 N C 1.813 177.248 175.510 -0.126 0.000 1.107 169 N CA 0.368 53.388 53.050 -0.050 0.000 0.918 169 N CB -0.125 38.399 38.487 0.062 0.000 0.966 169 N HN 0.411 nan 8.380 nan 0.000 0.448 170 C N -0.491 118.646 119.300 -0.272 0.000 2.520 170 C HA 0.191 4.651 4.460 0.000 0.000 0.291 170 C C 2.480 177.350 174.990 -0.200 0.000 1.364 170 C CA -0.144 58.676 59.018 -0.329 0.000 1.781 170 C CB -0.916 26.328 27.740 -0.827 0.000 2.171 170 C HN 0.302 nan 8.230 nan 0.000 0.516 171 L N 2.305 123.411 121.223 -0.195 0.000 2.109 171 L HA 0.232 4.573 4.340 0.000 0.000 0.207 171 L C 2.568 179.381 176.870 -0.096 0.000 1.086 171 L CA 2.387 57.151 54.840 -0.128 0.000 0.760 171 L CB -1.042 40.950 42.059 -0.111 0.000 0.910 171 L HN 0.393 nan 8.230 nan 0.000 0.437 172 A N 0.437 123.207 122.820 -0.083 0.000 1.859 172 A HA -0.158 4.162 4.320 0.000 0.000 0.217 172 A C 0.174 177.749 177.584 -0.016 0.000 1.198 172 A CA 2.215 54.222 52.037 -0.050 0.000 0.629 172 A CB -2.137 16.830 19.000 -0.055 0.000 0.830 172 A HN 0.426 nan 8.150 nan 0.000 0.446 173 P HA -0.161 nan 4.420 nan 0.000 0.216 173 P C 1.405 178.710 177.300 0.009 0.000 1.153 173 P CA 1.046 64.155 63.100 0.015 0.000 0.858 173 P CB -0.089 31.604 31.700 -0.013 0.000 0.789 174 I N -1.015 119.521 120.570 -0.057 0.000 2.179 174 I HA -0.171 3.999 4.170 0.000 0.000 0.242 174 I C 2.284 178.308 176.117 -0.156 0.000 1.088 174 I CA 1.605 62.830 61.300 -0.124 0.000 1.357 174 I CB -1.519 36.394 38.000 -0.145 0.000 1.051 174 I HN -0.136 nan 8.210 nan 0.000 0.409 175 V N 0.454 120.289 119.914 -0.132 0.000 2.343 175 V HA -0.319 3.801 4.120 0.000 0.000 0.247 175 V C 2.562 178.616 176.094 -0.066 0.000 1.051 175 V CA 2.145 64.356 62.300 -0.149 0.000 1.036 175 V CB -1.075 30.684 31.823 -0.106 0.000 0.654 175 V HN 0.458 nan 8.190 nan 0.000 0.451 176 H N 0.938 119.966 119.070 -0.069 0.000 2.265 176 H HA -0.203 4.353 4.556 0.001 0.000 0.295 176 H C 2.281 177.622 175.328 0.023 0.000 1.084 176 H CA 2.828 58.869 56.048 -0.012 0.000 1.261 176 H CB -0.536 29.236 29.762 0.016 0.000 1.360 176 H HN 0.258 nan 8.280 nan 0.000 0.487 177 V N -0.149 119.695 119.914 -0.117 0.000 2.407 177 V HA -0.176 3.944 4.120 0.000 0.000 0.248 177 V C 2.440 178.499 176.094 -0.060 0.000 1.055 177 V CA 2.014 64.256 62.300 -0.096 0.000 1.049 177 V CB -0.882 30.917 31.823 -0.039 0.000 0.662 177 V HN 0.479 nan 8.190 nan 0.000 0.455 178 L N 1.226 122.382 121.223 -0.113 0.000 2.127 178 L HA -0.147 4.193 4.340 0.000 0.000 0.211 178 L C 2.897 179.789 176.870 0.038 0.000 1.089 178 L CA 2.353 57.144 54.840 -0.082 0.000 0.757 178 L CB -0.839 41.008 42.059 -0.352 0.000 0.899 178 L HN 0.739 nan 8.230 nan 0.000 0.434 179 T N -3.374 111.146 114.554 -0.057 0.000 2.866 179 T HA -0.172 4.178 4.350 0.000 0.000 0.250 179 T C 1.886 176.540 174.700 -0.077 0.000 1.033 179 T CA 0.688 62.763 62.100 -0.042 0.000 1.145 179 T CB -0.146 68.694 68.868 -0.047 0.000 0.866 179 T HN 0.122 nan 8.240 nan 0.000 0.434 180 K N 0.949 121.241 120.400 -0.180 0.000 2.063 180 K HA -0.124 4.196 4.320 0.000 0.000 0.208 180 K C 1.672 178.196 176.600 -0.127 0.000 1.048 180 K CA 1.473 57.638 56.287 -0.204 0.000 0.928 180 K CB -0.078 32.195 32.500 -0.378 0.000 0.713 180 K HN 0.236 nan 8.250 nan 0.000 0.442 181 E N 1.364 121.534 120.200 -0.050 0.000 2.438 181 E HA -0.037 4.313 4.350 0.000 0.000 0.192 181 E C -0.392 176.043 176.600 -0.274 0.000 1.110 181 E CA 0.074 56.425 56.400 -0.082 0.000 0.893 181 E CB -0.307 29.458 29.700 0.109 0.000 0.990 181 E HN 0.321 nan 8.360 nan 0.000 0.490 182 N N 0.067 118.668 118.700 -0.165 0.000 2.721 182 N HA -0.226 4.515 4.740 0.000 0.000 0.249 182 N C 0.239 175.611 175.510 -0.230 0.000 1.072 182 N CA 0.516 53.462 53.050 -0.173 0.000 0.710 182 N CB -1.586 36.788 38.487 -0.189 0.000 0.993 182 N HN 0.217 nan 8.380 nan 0.000 0.547 183 F N 0.481 120.420 119.950 -0.019 0.000 2.416 183 F HA 0.172 4.699 4.527 0.001 0.000 0.296 183 F C 1.998 177.844 175.800 0.078 0.000 1.099 183 F CA 1.314 59.331 58.000 0.027 0.000 1.427 183 F CB 0.015 39.032 39.000 0.028 0.000 1.079 183 F HN 0.306 nan 8.300 nan 0.000 0.536 184 G N 1.376 110.297 108.800 0.203 0.000 2.757 184 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 184 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 184 G C -0.813 174.221 174.900 0.224 0.000 1.452 184 G CA -0.264 44.928 45.100 0.154 0.000 0.922 184 G HN 0.409 nan 8.290 nan 0.000 0.588 185 I N 1.281 121.948 120.570 0.161 0.000 2.560 185 I HA 0.367 4.537 4.170 0.000 0.000 0.278 185 I C 0.971 177.177 176.117 0.147 0.000 1.089 185 I CA -0.589 60.836 61.300 0.208 0.000 1.086 185 I CB 0.931 38.984 38.000 0.089 0.000 1.202 185 I HN 0.965 nan 8.210 nan 0.000 0.471 186 E N 4.123 124.416 120.200 0.155 0.000 2.000 186 E HA -0.145 4.205 4.350 0.000 0.000 0.199 186 E C 0.271 176.926 176.600 0.091 0.000 1.011 186 E CA 2.185 58.648 56.400 0.104 0.000 0.836 186 E CB 0.225 29.983 29.700 0.097 0.000 0.778 186 E HN 0.731 nan 8.360 nan 0.000 0.462 187 T N -3.230 111.385 114.554 0.101 0.000 2.865 187 T HA 0.733 5.083 4.350 0.000 0.000 0.294 187 T C -0.298 174.461 174.700 0.098 0.000 1.119 187 T CA -0.489 61.660 62.100 0.081 0.000 1.007 187 T CB 2.106 71.013 68.868 0.066 0.000 1.225 187 T HN 0.289 nan 8.240 nan 0.000 0.515 188 G N 0.355 109.197 108.800 0.070 0.000 2.716 188 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 188 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 188 G C -2.286 172.638 174.900 0.039 0.000 1.450 188 G CA -0.735 44.409 45.100 0.073 0.000 0.968 188 G HN 0.674 nan 8.290 nan 0.000 0.566 189 L N 1.824 123.065 121.223 0.031 0.000 2.346 189 L HA 0.882 5.222 4.340 0.000 0.000 0.276 189 L C 0.156 177.041 176.870 0.026 0.000 1.006 189 L CA -0.981 53.875 54.840 0.027 0.000 0.817 189 L CB 1.766 43.848 42.059 0.037 0.000 1.272 189 L HN 0.809 nan 8.230 nan 0.000 0.421 190 M N 1.024 120.636 119.600 0.020 0.000 2.259 190 M HA 0.725 5.205 4.480 0.000 0.000 0.304 190 M C -0.749 175.572 176.300 0.035 0.000 1.019 190 M CA -0.090 55.223 55.300 0.022 0.000 0.922 190 M CB 1.879 34.479 32.600 0.001 0.000 1.600 190 M HN 0.351 nan 8.290 nan 0.000 0.433 191 T N 1.832 116.423 114.554 0.062 0.000 2.902 191 T HA 0.663 5.013 4.350 0.000 0.000 0.283 191 T C -0.669 174.094 174.700 0.106 0.000 1.009 191 T CA -0.505 61.660 62.100 0.109 0.000 1.051 191 T CB 1.546 70.526 68.868 0.187 0.000 0.999 191 T HN 0.786 nan 8.240 nan 0.000 0.474 192 T N 2.600 117.238 114.554 0.140 0.000 2.881 192 T HA 0.542 4.892 4.350 0.000 0.000 0.291 192 T C -0.885 173.934 174.700 0.198 0.000 0.990 192 T CA -0.666 61.524 62.100 0.149 0.000 0.976 192 T CB 0.116 69.095 68.868 0.186 0.000 0.970 192 T HN 0.284 nan 8.240 nan 0.000 0.438 193 I N 6.236 126.877 120.570 0.118 0.000 2.337 193 I HA 0.355 4.525 4.170 0.000 0.000 0.291 193 I C 0.524 176.697 176.117 0.094 0.000 1.046 193 I CA -0.267 61.104 61.300 0.117 0.000 1.324 193 I CB 0.471 38.470 38.000 -0.002 0.000 1.409 193 I HN 0.566 nan 8.210 nan 0.000 0.494 194 H N 4.891 123.986 119.070 0.041 0.000 2.572 194 H HA 0.489 5.045 4.556 0.000 0.000 0.359 194 H C -0.573 174.746 175.328 -0.015 0.000 1.134 194 H CA -0.575 55.468 56.048 -0.010 0.000 1.187 194 H CB 1.825 31.607 29.762 0.034 0.000 1.597 194 H HN 0.517 nan 8.280 nan 0.000 0.524 195 S N 3.100 118.679 115.700 -0.201 0.000 2.579 195 S HA 0.057 4.527 4.470 0.000 0.000 0.275 195 S C -0.458 174.181 174.600 0.065 0.000 1.345 195 S CA -0.500 57.601 58.200 -0.165 0.000 1.031 195 S CB -0.002 63.002 63.200 -0.326 0.000 0.892 195 S HN 0.450 nan 8.310 nan 0.000 0.529 196 Y N 0.377 120.745 120.300 0.114 0.000 2.457 196 Y HA 0.473 5.024 4.550 0.000 0.000 0.341 196 Y C 0.876 176.848 175.900 0.119 0.000 1.240 196 Y CA -0.962 57.210 58.100 0.120 0.000 1.437 196 Y CB -0.547 37.960 38.460 0.079 0.000 1.328 196 Y HN 0.616 nan 8.280 nan 0.000 0.588 197 T N -1.718 113.032 114.554 0.327 0.000 2.919 197 T HA 0.663 5.013 4.350 0.000 0.000 0.282 197 T C 1.056 175.875 174.700 0.199 0.000 1.020 197 T CA -0.599 61.639 62.100 0.229 0.000 0.994 197 T CB 1.354 70.319 68.868 0.163 0.000 1.180 197 T HN 0.924 nan 8.240 nan 0.000 0.566 198 A N 0.449 123.358 122.820 0.148 0.000 2.070 198 A HA 0.031 4.352 4.320 0.000 0.000 0.220 198 A C 2.318 179.955 177.584 0.088 0.000 1.159 198 A CA 1.912 54.020 52.037 0.118 0.000 0.656 198 A CB -1.599 17.464 19.000 0.104 0.000 0.800 198 A HN 1.109 nan 8.150 nan 0.000 0.453 199 T N -2.870 111.731 114.554 0.079 0.000 3.113 199 T HA 0.112 4.462 4.350 0.000 0.000 0.256 199 T C 0.846 175.577 174.700 0.051 0.000 1.131 199 T CA 0.367 62.501 62.100 0.055 0.000 1.074 199 T CB -0.149 68.744 68.868 0.041 0.000 0.944 199 T HN 0.551 nan 8.240 nan 0.000 0.516 200 Q N 0.507 120.344 119.800 0.062 0.000 2.237 200 Q HA 0.561 4.901 4.340 0.000 0.000 0.219 200 Q C -0.898 175.104 176.000 0.003 0.000 0.999 200 Q CA -0.732 55.093 55.803 0.037 0.000 0.959 200 Q CB 0.831 29.599 28.738 0.051 0.000 1.173 200 Q HN 0.097 nan 8.270 nan 0.000 0.527 201 K N -0.305 120.081 120.400 -0.024 0.000 2.207 201 K HA 0.186 4.506 4.320 0.000 0.000 0.255 201 K C 0.589 177.140 176.600 -0.081 0.000 0.941 201 K CA -0.207 56.058 56.287 -0.037 0.000 0.825 201 K CB 1.533 34.020 32.500 -0.022 0.000 1.119 201 K HN 0.707 nan 8.250 nan 0.000 0.430 202 T N -1.570 112.938 114.554 -0.077 0.000 2.684 202 T HA -0.092 4.258 4.350 0.000 0.000 0.267 202 T C 0.974 175.628 174.700 -0.077 0.000 1.036 202 T CA 1.194 63.236 62.100 -0.097 0.000 1.148 202 T CB -0.452 68.382 68.868 -0.057 0.000 0.863 202 T HN 0.346 nan 8.240 nan 0.000 0.436 203 V N -1.511 118.373 119.914 -0.049 0.000 2.914 203 V HA 0.508 4.629 4.120 0.000 0.000 0.314 203 V C -1.137 174.938 176.094 -0.032 0.000 1.084 203 V CA -1.553 60.724 62.300 -0.037 0.000 0.963 203 V CB 1.730 33.536 31.823 -0.028 0.000 1.025 203 V HN 0.081 nan 8.190 nan 0.000 0.432 204 D N 2.874 123.257 120.400 -0.029 0.000 2.899 204 D HA 0.255 4.895 4.640 0.000 0.000 0.254 204 D C 0.523 176.804 176.300 -0.033 0.000 1.320 204 D CA 1.691 55.674 54.000 -0.029 0.000 0.929 204 D CB 0.533 41.315 40.800 -0.030 0.000 1.148 204 D HN 1.053 nan 8.370 nan 0.000 0.571 205 G N 0.781 109.563 108.800 -0.030 0.000 3.217 205 G HA2 0.531 4.491 3.960 0.000 0.000 0.213 205 G HA3 0.531 4.491 3.960 0.000 0.000 0.213 205 G C -0.539 174.338 174.900 -0.037 0.000 1.294 205 G CA -0.480 44.602 45.100 -0.030 0.000 0.987 205 G HN 0.293 nan 8.290 nan 0.000 0.584 206 V N 0.310 120.208 119.914 -0.028 0.000 2.509 206 V HA 0.616 4.736 4.120 0.000 0.000 0.284 206 V C 0.292 176.384 176.094 -0.003 0.000 1.047 206 V CA -0.086 62.196 62.300 -0.030 0.000 0.952 206 V CB 1.230 33.041 31.823 -0.022 0.000 0.988 206 V HN 0.710 nan 8.190 nan 0.000 0.469 207 S N 3.744 119.448 115.700 0.006 0.000 2.612 207 S HA 0.308 4.778 4.470 0.000 0.000 0.167 207 S C 0.419 175.109 174.600 0.149 0.000 0.961 207 S CA -0.549 57.690 58.200 0.066 0.000 1.085 207 S CB 0.119 63.363 63.200 0.074 0.000 1.477 207 S HN 0.606 nan 8.310 nan 0.000 0.413 208 L N 2.687 123.996 121.223 0.143 0.000 2.083 208 L HA -0.094 4.247 4.340 0.000 0.000 0.209 208 L C 2.389 179.454 176.870 0.324 0.000 1.083 208 L CA 1.321 56.314 54.840 0.255 0.000 0.752 208 L CB -0.179 41.974 42.059 0.156 0.000 0.899 208 L HN 0.531 nan 8.230 nan 0.000 0.433 209 K N -0.475 120.033 120.400 0.179 0.000 1.980 209 K HA -0.112 4.208 4.320 0.000 0.000 0.208 209 K C 0.567 177.216 176.600 0.082 0.000 1.043 209 K CA 1.010 57.355 56.287 0.096 0.000 0.938 209 K CB -0.116 32.415 32.500 0.052 0.000 0.724 209 K HN 0.020 nan 8.250 nan 0.000 0.438 210 D N -0.282 120.188 120.400 0.118 0.000 2.493 210 D HA 0.035 4.675 4.640 0.000 0.000 0.235 210 D C 0.246 176.684 176.300 0.231 0.000 1.117 210 D CA -0.530 53.531 54.000 0.102 0.000 0.930 210 D CB 0.168 40.997 40.800 0.049 0.000 1.010 210 D HN 0.046 nan 8.370 nan 0.000 0.514 211 W N 2.740 124.035 121.300 -0.008 0.000 2.302 211 W HA -0.196 4.465 4.660 0.000 0.000 0.320 211 W C 2.002 178.521 176.519 -0.002 0.000 1.241 211 W CA 0.917 58.259 57.345 -0.004 0.000 1.264 211 W CB -0.651 28.808 29.460 -0.003 0.000 1.154 211 W HN 0.465 nan 8.180 nan 0.000 0.483 212 R N -0.877 119.767 120.500 0.241 0.000 2.096 212 R HA -0.086 4.254 4.340 0.000 0.000 0.235 212 R C 2.402 178.760 176.300 0.097 0.000 1.127 212 R CA 1.431 57.614 56.100 0.139 0.000 0.968 212 R CB -1.370 28.989 30.300 0.100 0.000 0.861 212 R HN 0.263 nan 8.270 nan 0.000 0.440 213 G N 0.332 109.186 108.800 0.090 0.000 2.527 213 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 213 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 213 G C 1.249 176.182 174.900 0.055 0.000 1.117 213 G CA 0.733 45.872 45.100 0.065 0.000 0.759 213 G HN 0.469 nan 8.290 nan 0.000 0.556 214 G N -0.151 108.685 108.800 0.059 0.000 2.777 214 G HA2 0.077 4.037 3.960 0.000 0.000 0.211 214 G HA3 0.077 4.037 3.960 0.000 0.000 0.211 214 G C 0.943 175.848 174.900 0.007 0.000 1.149 214 G CA -0.498 44.618 45.100 0.027 0.000 0.785 214 G HN 0.192 nan 8.290 nan 0.000 0.536 215 R N 0.731 121.242 120.500 0.018 0.000 2.641 215 R HA 0.397 4.737 4.340 0.000 0.000 0.269 215 R C 0.461 176.757 176.300 -0.007 0.000 1.074 215 R CA -0.320 55.784 56.100 0.007 0.000 1.133 215 R CB 0.219 30.534 30.300 0.025 0.000 1.029 215 R HN 0.079 nan 8.270 nan 0.000 0.488 216 A N 1.906 124.715 122.820 -0.019 0.000 2.558 216 A HA 0.094 4.414 4.320 0.000 0.000 0.262 216 A C 1.411 178.963 177.584 -0.053 0.000 1.049 216 A CA 0.852 52.863 52.037 -0.043 0.000 0.804 216 A CB -0.250 18.730 19.000 -0.034 0.000 0.957 216 A HN 0.854 nan 8.150 nan 0.000 0.520 217 A N 3.640 126.390 122.820 -0.117 0.000 1.873 217 A HA 0.202 4.522 4.320 0.000 0.000 0.215 217 A C 2.237 179.720 177.584 -0.169 0.000 1.186 217 A CA 1.727 53.674 52.037 -0.151 0.000 0.616 217 A CB -0.726 18.094 19.000 -0.300 0.000 0.823 217 A HN 1.817 nan 8.150 nan 0.000 0.442 218 A N -1.257 121.383 122.820 -0.300 0.000 2.239 218 A HA 0.324 4.645 4.320 0.000 0.000 0.209 218 A C 1.271 178.864 177.584 0.015 0.000 1.171 218 A CA 1.305 53.267 52.037 -0.126 0.000 0.768 218 A CB -0.298 18.607 19.000 -0.158 0.000 0.790 218 A HN 0.909 nan 8.150 nan 0.000 0.478 219 V N -0.096 119.820 119.914 0.003 0.000 3.070 219 V HA 0.309 4.429 4.120 0.000 0.000 0.355 219 V C -1.062 175.053 176.094 0.034 0.000 1.400 219 V CA -0.336 61.978 62.300 0.024 0.000 1.170 219 V CB -0.361 31.466 31.823 0.006 0.000 1.169 219 V HN 0.526 nan 8.190 nan 0.000 0.554 220 N N 0.178 118.910 118.700 0.053 0.000 2.708 220 N HA 0.522 5.262 4.740 0.000 0.000 0.257 220 N C -1.248 174.320 175.510 0.095 0.000 1.373 220 N CA -0.429 52.660 53.050 0.064 0.000 0.843 220 N CB 2.519 41.040 38.487 0.057 0.000 1.503 220 N HN 0.077 nan 8.380 nan 0.000 0.504 221 I N 2.229 122.860 120.570 0.101 0.000 2.330 221 I HA 0.392 4.563 4.170 0.000 0.000 0.286 221 I C -0.228 176.000 176.117 0.185 0.000 1.025 221 I CA -0.335 61.049 61.300 0.140 0.000 1.197 221 I CB 0.576 38.635 38.000 0.097 0.000 1.358 221 I HN 0.250 nan 8.210 nan 0.000 0.467 222 I N 8.531 129.218 120.570 0.194 0.000 2.328 222 I HA 0.325 4.496 4.170 0.000 0.000 0.287 222 I C -2.320 173.875 176.117 0.130 0.000 1.012 222 I CA -1.991 59.401 61.300 0.153 0.000 1.195 222 I CB 1.284 39.349 38.000 0.109 0.000 1.350 222 I HN 0.194 nan 8.210 nan 0.000 0.464 223 P HA 0.154 nan 4.420 nan 0.000 0.271 223 P C -0.669 176.545 177.300 -0.143 0.000 1.218 223 P CA -0.074 62.930 63.100 -0.159 0.000 0.780 223 P CB 0.927 32.556 31.700 -0.118 0.000 0.901 224 S N -0.230 115.331 115.700 -0.232 0.000 2.588 224 S HA 0.652 5.122 4.470 0.000 0.000 0.269 224 S C -0.449 174.045 174.600 -0.176 0.000 1.157 224 S CA -0.719 57.390 58.200 -0.151 0.000 0.824 224 S CB 0.788 63.925 63.200 -0.104 0.000 1.126 224 S HN 0.458 nan 8.310 nan 0.000 0.464 225 T N -1.016 113.462 114.554 -0.127 0.000 2.824 225 T HA 0.747 5.098 4.350 0.000 0.000 0.277 225 T C 0.003 174.640 174.700 -0.105 0.000 0.975 225 T CA -0.401 61.630 62.100 -0.115 0.000 0.966 225 T CB 1.322 70.137 68.868 -0.089 0.000 1.054 225 T HN 1.167 nan 8.240 nan 0.000 0.533 226 T N -1.078 113.424 114.554 -0.088 0.000 3.295 226 T HA 0.532 4.882 4.350 0.000 0.000 0.331 226 T C 0.930 175.594 174.700 -0.059 0.000 1.142 226 T CA -0.091 61.962 62.100 -0.078 0.000 1.078 226 T CB 0.893 69.713 68.868 -0.079 0.000 1.150 226 T HN 0.923 nan 8.240 nan 0.000 0.465 227 G N 1.842 110.610 108.800 -0.054 0.000 2.880 227 G HA2 0.317 4.277 3.960 0.000 0.000 0.209 227 G HA3 0.317 4.277 3.960 0.000 0.000 0.209 227 G C 1.669 176.545 174.900 -0.040 0.000 1.157 227 G CA 0.759 45.834 45.100 -0.042 0.000 0.779 227 G HN 1.022 nan 8.290 nan 0.000 0.539 228 A N 1.442 124.235 122.820 -0.046 0.000 1.927 228 A HA 0.032 4.352 4.320 0.000 0.000 0.220 228 A C 2.767 180.326 177.584 -0.043 0.000 1.185 228 A CA 2.510 54.520 52.037 -0.046 0.000 0.639 228 A CB -0.829 18.143 19.000 -0.047 0.000 0.820 228 A HN 0.741 nan 8.150 nan 0.000 0.451 229 A N 0.815 123.613 122.820 -0.038 0.000 1.828 229 A HA -0.203 4.117 4.320 0.000 0.000 0.215 229 A C 2.142 179.709 177.584 -0.028 0.000 1.203 229 A CA 2.386 54.403 52.037 -0.033 0.000 0.614 229 A CB -0.713 18.271 19.000 -0.026 0.000 0.844 229 A HN 0.710 nan 8.150 nan 0.000 0.445 230 K N -0.137 120.248 120.400 -0.024 0.000 2.113 230 K HA -0.117 4.204 4.320 0.000 0.000 0.208 230 K C 1.955 178.543 176.600 -0.020 0.000 1.047 230 K CA 1.776 58.051 56.287 -0.019 0.000 0.928 230 K CB -0.613 31.876 32.500 -0.018 0.000 0.716 230 K HN 0.316 nan 8.250 nan 0.000 0.446 231 A N 1.724 124.530 122.820 -0.024 0.000 1.978 231 A HA -0.113 4.207 4.320 0.000 0.000 0.220 231 A C 2.350 179.918 177.584 -0.026 0.000 1.170 231 A CA 1.581 53.603 52.037 -0.024 0.000 0.636 231 A CB -0.777 18.206 19.000 -0.027 0.000 0.810 231 A HN 0.254 nan 8.150 nan 0.000 0.448 232 V N 0.148 120.045 119.914 -0.029 0.000 2.688 232 V HA -0.145 3.975 4.120 0.000 0.000 0.256 232 V C 2.315 178.398 176.094 -0.018 0.000 1.084 232 V CA 2.158 64.440 62.300 -0.029 0.000 1.103 232 V CB -0.823 30.979 31.823 -0.035 0.000 0.688 232 V HN 0.572 nan 8.190 nan 0.000 0.480 233 G N -0.907 107.884 108.800 -0.015 0.000 2.448 233 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 233 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 233 G C 1.517 176.413 174.900 -0.007 0.000 1.127 233 G CA 0.997 46.093 45.100 -0.007 0.000 0.766 233 G HN 0.507 nan 8.290 nan 0.000 0.552 234 M N -0.036 119.556 119.600 -0.014 0.000 2.349 234 M HA 0.044 4.524 4.480 0.000 0.000 0.266 234 M C 2.303 178.588 176.300 -0.026 0.000 1.076 234 M CA 0.638 55.927 55.300 -0.017 0.000 1.126 234 M CB 0.277 32.864 32.600 -0.021 0.000 1.392 234 M HN 0.114 nan 8.290 nan 0.000 0.440 235 V N -0.370 119.527 119.914 -0.028 0.000 2.992 235 V HA 0.056 4.176 4.120 0.000 0.000 0.250 235 V C 1.050 177.137 176.094 -0.013 0.000 1.090 235 V CA 0.903 63.180 62.300 -0.038 0.000 1.101 235 V CB 0.172 31.966 31.823 -0.048 0.000 0.743 235 V HN 0.328 nan 8.190 nan 0.000 0.468 236 I N 0.526 121.100 120.570 0.005 0.000 2.796 236 I HA 0.239 4.409 4.170 0.000 0.000 0.279 236 I C -1.861 174.272 176.117 0.026 0.000 1.289 236 I CA -1.523 59.798 61.300 0.035 0.000 1.021 236 I CB 1.786 39.817 38.000 0.052 0.000 1.414 236 I HN 0.072 nan 8.210 nan 0.000 0.562 237 P HA -0.311 nan 4.420 nan 0.000 0.226 237 P C 1.580 178.893 177.300 0.020 0.000 1.154 237 P CA 1.881 64.993 63.100 0.021 0.000 0.918 237 P CB 0.054 31.770 31.700 0.026 0.000 0.790 238 S N -2.413 113.302 115.700 0.025 0.000 2.595 238 S HA -0.067 4.403 4.470 0.000 0.000 0.235 238 S C 1.337 175.949 174.600 0.019 0.000 0.974 238 S CA 1.346 59.559 58.200 0.022 0.000 0.942 238 S CB -1.500 61.714 63.200 0.024 0.000 0.766 238 S HN 0.358 nan 8.310 nan 0.000 0.536 239 T N -2.276 112.287 114.554 0.015 0.000 3.044 239 T HA 0.287 4.637 4.350 0.000 0.000 0.260 239 T C 0.310 175.015 174.700 0.008 0.000 1.019 239 T CA -0.635 61.471 62.100 0.010 0.000 0.921 239 T CB -0.090 68.778 68.868 -0.001 0.000 1.053 239 T HN 0.033 nan 8.240 nan 0.000 0.533 240 K N 1.988 122.393 120.400 0.009 0.000 2.472 240 K HA 0.281 4.601 4.320 0.000 0.000 0.280 240 K C 1.452 178.057 176.600 0.009 0.000 1.028 240 K CA 1.086 57.377 56.287 0.007 0.000 1.045 240 K CB 0.264 32.768 32.500 0.008 0.000 0.902 240 K HN 0.555 nan 8.250 nan 0.000 0.478 241 G N 3.133 111.937 108.800 0.007 0.000 2.166 241 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 241 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 241 G C 0.799 175.708 174.900 0.014 0.000 0.986 241 G CA 0.846 45.952 45.100 0.009 0.000 0.683 241 G HN 0.657 nan 8.290 nan 0.000 0.527 242 K N -1.581 118.829 120.400 0.015 0.000 2.365 242 K HA 0.380 4.701 4.320 0.000 0.000 0.195 242 K C 0.357 176.970 176.600 0.022 0.000 1.079 242 K CA 0.114 56.416 56.287 0.024 0.000 0.979 242 K CB 0.511 33.028 32.500 0.028 0.000 0.929 242 K HN 0.249 nan 8.250 nan 0.000 0.523 243 L N 0.199 121.427 121.223 0.010 0.000 2.333 243 L HA 0.475 4.815 4.340 0.000 0.000 0.269 243 L C -0.326 176.543 176.870 -0.001 0.000 1.010 243 L CA -0.153 54.689 54.840 0.003 0.000 0.818 243 L CB 2.055 44.107 42.059 -0.011 0.000 1.306 243 L HN -0.161 nan 8.230 nan 0.000 0.430 244 T N 0.478 115.031 114.554 -0.002 0.000 3.128 244 T HA 0.727 5.078 4.350 0.000 0.000 0.363 244 T C -0.913 173.783 174.700 -0.007 0.000 1.610 244 T CA -0.002 62.093 62.100 -0.008 0.000 1.126 244 T CB 1.182 70.047 68.868 -0.004 0.000 1.416 244 T HN 0.948 nan 8.240 nan 0.000 0.480 245 G N 2.294 111.083 108.800 -0.019 0.000 2.721 245 G HA2 0.764 4.725 3.960 0.000 0.000 0.296 245 G HA3 0.764 4.725 3.960 0.000 0.000 0.296 245 G C -1.116 173.756 174.900 -0.047 0.000 1.383 245 G CA -0.553 44.536 45.100 -0.019 0.000 0.788 245 G HN 1.020 nan 8.290 nan 0.000 0.500 246 M N -1.295 118.268 119.600 -0.062 0.000 2.719 246 M HA 0.883 5.364 4.480 0.000 0.000 0.291 246 M C -0.745 175.454 176.300 -0.168 0.000 1.264 246 M CA -0.874 54.339 55.300 -0.145 0.000 0.811 246 M CB 2.052 34.522 32.600 -0.217 0.000 1.756 246 M HN 0.703 nan 8.290 nan 0.000 0.464 247 S N -0.467 115.058 115.700 -0.291 0.000 2.632 247 S HA 0.862 5.332 4.470 0.000 0.000 0.289 247 S C -1.984 172.356 174.600 -0.434 0.000 1.115 247 S CA -0.567 57.506 58.200 -0.212 0.000 0.889 247 S CB 1.415 64.541 63.200 -0.124 0.000 1.116 247 S HN 0.576 nan 8.310 nan 0.000 0.486 248 F N 2.755 122.731 119.950 0.044 0.000 2.771 248 F HA 0.448 4.976 4.527 0.000 0.000 0.365 248 F C 0.155 176.003 175.800 0.079 0.000 1.169 248 F CA -0.773 57.257 58.000 0.050 0.000 1.093 248 F CB 1.184 40.207 39.000 0.039 0.000 1.363 248 F HN 0.340 nan 8.300 nan 0.000 0.496 249 R N 2.695 123.328 120.500 0.222 0.000 2.404 249 R HA 0.378 4.719 4.340 0.000 0.000 0.315 249 R C -0.180 176.257 176.300 0.228 0.000 1.032 249 R CA -0.152 56.079 56.100 0.219 0.000 0.992 249 R CB 0.425 30.832 30.300 0.178 0.000 0.959 249 R HN 0.437 nan 8.270 nan 0.000 0.428 250 V N 0.835 120.873 119.914 0.206 0.000 2.994 250 V HA 0.523 4.643 4.120 0.000 0.000 0.318 250 V C -2.267 173.967 176.094 0.233 0.000 1.085 250 V CA -2.899 59.508 62.300 0.178 0.000 0.998 250 V CB 2.042 33.932 31.823 0.112 0.000 1.063 250 V HN 0.404 nan 8.190 nan 0.000 0.447 251 P HA 0.155 nan 4.420 nan 0.000 0.235 251 P C -0.283 177.124 177.300 0.179 0.000 1.670 251 P CA 0.697 64.007 63.100 0.350 0.000 1.017 251 P CB -0.892 30.934 31.700 0.210 0.000 1.945 252 T N -3.038 111.427 114.554 -0.149 0.000 2.916 252 T HA 0.380 4.731 4.350 0.000 0.000 0.298 252 T C -2.215 172.000 174.700 -0.809 0.000 1.031 252 T CA -2.476 59.433 62.100 -0.318 0.000 0.993 252 T CB 2.433 71.203 68.868 -0.162 0.000 1.045 252 T HN -0.175 nan 8.240 nan 0.000 0.454 253 P HA 0.055 nan 4.420 nan 0.000 0.220 253 P C -0.009 177.078 177.300 -0.355 0.000 1.148 253 P CA 1.159 63.952 63.100 -0.511 0.000 0.803 253 P CB 0.102 31.690 31.700 -0.187 0.000 0.782 254 D N -2.564 117.668 120.400 -0.280 0.000 2.683 254 D HA 0.357 4.997 4.640 0.000 0.000 0.246 254 D C -1.723 174.474 176.300 -0.172 0.000 1.238 254 D CA -0.415 53.466 54.000 -0.198 0.000 0.759 254 D CB 1.274 41.997 40.800 -0.128 0.000 1.349 254 D HN -0.217 nan 8.370 nan 0.000 0.426 255 V N 0.750 120.551 119.914 -0.189 0.000 3.148 255 V HA 0.107 4.227 4.120 0.000 0.000 0.455 255 V C -0.601 175.315 176.094 -0.298 0.000 0.682 255 V CA 0.008 62.203 62.300 -0.174 0.000 1.992 255 V CB -0.860 30.951 31.823 -0.020 0.000 2.465 255 V HN 0.667 nan 8.190 nan 0.000 0.494 256 S N 2.654 118.006 115.700 -0.580 0.000 2.671 256 S HA 0.930 5.401 4.470 0.000 0.000 0.299 256 S C -0.528 173.767 174.600 -0.509 0.000 1.116 256 S CA -0.353 57.454 58.200 -0.655 0.000 0.912 256 S CB 2.633 65.184 63.200 -1.081 0.000 1.130 256 S HN 1.494 nan 8.310 nan 0.000 0.501 257 V N 1.167 120.881 119.914 -0.335 0.000 2.962 257 V HA 0.776 4.897 4.120 0.000 0.000 0.313 257 V C -1.532 174.498 176.094 -0.107 0.000 1.099 257 V CA -0.499 61.556 62.300 -0.409 0.000 0.971 257 V CB 2.073 33.273 31.823 -1.038 0.000 1.028 257 V HN 0.679 nan 8.190 nan 0.000 0.430 258 V N 4.118 123.976 119.914 -0.095 0.000 2.495 258 V HA 0.479 4.599 4.120 0.000 0.000 0.298 258 V C -0.886 175.162 176.094 -0.076 0.000 1.031 258 V CA -0.436 61.853 62.300 -0.018 0.000 0.871 258 V CB 1.832 33.659 31.823 0.007 0.000 0.988 258 V HN 0.998 nan 8.190 nan 0.000 0.432 259 D N 4.254 124.634 120.400 -0.033 0.000 2.479 259 D HA 0.358 4.998 4.640 0.000 0.000 0.247 259 D C -0.766 175.543 176.300 0.017 0.000 1.119 259 D CA -0.350 53.639 54.000 -0.018 0.000 0.922 259 D CB 0.985 41.778 40.800 -0.011 0.000 1.014 259 D HN 0.330 nan 8.370 nan 0.000 0.510 260 L N 3.249 124.484 121.223 0.021 0.000 2.265 260 L HA 0.524 4.864 4.340 0.000 0.000 0.288 260 L C -0.591 176.337 176.870 0.096 0.000 1.058 260 L CA 0.153 55.015 54.840 0.037 0.000 0.809 260 L CB 1.380 43.434 42.059 -0.007 0.000 1.179 260 L HN 0.255 nan 8.230 nan 0.000 0.429 261 T N 6.909 121.505 114.554 0.070 0.000 2.786 261 T HA 0.660 5.010 4.350 0.000 0.000 0.283 261 T C -0.746 173.964 174.700 0.016 0.000 0.992 261 T CA -0.095 62.001 62.100 -0.007 0.000 0.954 261 T CB 0.442 69.252 68.868 -0.096 0.000 0.934 261 T HN 0.463 nan 8.240 nan 0.000 0.440 262 F N 0.848 120.628 119.950 -0.283 0.000 2.726 262 F HA 0.826 5.353 4.527 0.000 0.000 0.324 262 F C -0.942 174.704 175.800 -0.257 0.000 1.140 262 F CA -1.924 55.943 58.000 -0.222 0.000 0.964 262 F CB 1.492 40.437 39.000 -0.091 0.000 1.399 262 F HN 0.386 nan 8.300 nan 0.000 0.491 263 R N 1.483 121.851 120.500 -0.220 0.000 2.480 263 R HA 0.809 5.149 4.340 0.000 0.000 0.306 263 R C -0.803 175.526 176.300 0.048 0.000 0.958 263 R CA -0.717 55.256 56.100 -0.212 0.000 0.861 263 R CB 1.662 31.950 30.300 -0.021 0.000 1.171 263 R HN 1.141 nan 8.270 nan 0.000 0.445 264 A N 2.267 125.121 122.820 0.055 0.000 2.313 264 A HA 0.228 4.548 4.320 0.000 0.000 0.261 264 A C 0.665 178.364 177.584 0.191 0.000 1.090 264 A CA -0.274 51.924 52.037 0.268 0.000 0.807 264 A CB 0.705 19.913 19.000 0.347 0.000 1.055 264 A HN 0.867 nan 8.150 nan 0.000 0.492 265 T N 0.107 114.774 114.554 0.188 0.000 3.009 265 T HA 0.073 4.423 4.350 0.000 0.000 0.258 265 T C 0.845 175.604 174.700 0.099 0.000 1.063 265 T CA 1.378 63.550 62.100 0.121 0.000 1.139 265 T CB -0.167 68.759 68.868 0.097 0.000 0.890 265 T HN 0.807 nan 8.240 nan 0.000 0.471 266 R N 0.966 121.535 120.500 0.116 0.000 2.807 266 R HA 0.491 4.832 4.340 0.000 0.000 0.276 266 R C -1.709 174.668 176.300 0.129 0.000 0.979 266 R CA -0.946 55.208 56.100 0.090 0.000 0.928 266 R CB 1.018 31.346 30.300 0.047 0.000 1.191 266 R HN -0.136 nan 8.270 nan 0.000 0.471 267 D N 1.412 121.875 120.400 0.106 0.000 2.487 267 D HA 0.068 4.708 4.640 0.000 0.000 0.243 267 D C -0.184 176.210 176.300 0.156 0.000 1.154 267 D CA 0.962 55.041 54.000 0.133 0.000 0.876 267 D CB 1.494 42.348 40.800 0.090 0.000 1.161 267 D HN 0.563 nan 8.370 nan 0.000 0.478 268 T N -0.359 114.337 114.554 0.237 0.000 2.598 268 T HA 0.560 4.910 4.350 0.000 0.000 0.289 268 T C -1.331 173.512 174.700 0.239 0.000 1.056 268 T CA -0.466 61.766 62.100 0.220 0.000 1.088 268 T CB 1.119 70.165 68.868 0.296 0.000 1.519 268 T HN 0.375 nan 8.240 nan 0.000 0.488 269 S N 0.027 115.790 115.700 0.104 0.000 2.564 269 S HA 0.545 5.015 4.470 0.000 0.000 0.274 269 S C 0.671 175.150 174.600 -0.201 0.000 1.124 269 S CA -0.638 57.612 58.200 0.084 0.000 0.869 269 S CB 1.314 64.576 63.200 0.105 0.000 1.105 269 S HN 0.634 nan 8.310 nan 0.000 0.472 270 I N 1.584 122.107 120.570 -0.080 0.000 2.361 270 I HA -0.101 4.069 4.170 0.000 0.000 0.251 270 I C 2.236 178.294 176.117 -0.099 0.000 1.133 270 I CA 1.778 62.974 61.300 -0.173 0.000 1.413 270 I CB -0.588 37.478 38.000 0.111 0.000 1.073 270 I HN 0.800 nan 8.210 nan 0.000 0.424 271 Q N 0.278 120.069 119.800 -0.015 0.000 2.079 271 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 271 Q C 2.156 178.148 176.000 -0.014 0.000 0.974 271 Q CA 1.793 57.600 55.803 0.006 0.000 0.840 271 Q CB -0.295 28.464 28.738 0.035 0.000 0.898 271 Q HN 0.550 nan 8.270 nan 0.000 0.430 272 E N 0.090 120.287 120.200 -0.005 0.000 2.038 272 E HA -0.193 4.157 4.350 0.000 0.000 0.195 272 E C 1.978 178.578 176.600 0.000 0.000 1.000 272 E CA 1.231 57.678 56.400 0.078 0.000 0.803 272 E CB -0.231 29.599 29.700 0.217 0.000 0.750 272 E HN 0.335 nan 8.360 nan 0.000 0.448 273 I N 1.196 121.571 120.570 -0.325 0.000 2.118 273 I HA -0.326 3.844 4.170 0.000 0.000 0.241 273 I C 2.403 178.294 176.117 -0.375 0.000 1.070 273 I CA 1.683 62.584 61.300 -0.665 0.000 1.327 273 I CB -0.430 37.100 38.000 -0.782 0.000 1.034 273 I HN 0.150 nan 8.210 nan 0.000 0.405 274 D N 1.071 121.344 120.400 -0.211 0.000 2.126 274 D HA -0.261 4.379 4.640 0.000 0.000 0.190 274 D C 2.152 178.390 176.300 -0.103 0.000 1.001 274 D CA 1.902 55.862 54.000 -0.067 0.000 0.841 274 D CB 0.031 40.878 40.800 0.078 0.000 0.949 274 D HN 0.191 nan 8.370 nan 0.000 0.446 275 K N -0.259 120.099 120.400 -0.071 0.000 2.097 275 K HA -0.069 4.252 4.320 0.000 0.000 0.206 275 K C 2.191 178.740 176.600 -0.085 0.000 1.049 275 K CA 0.955 57.200 56.287 -0.069 0.000 0.933 275 K CB -0.136 32.355 32.500 -0.016 0.000 0.717 275 K HN 0.201 nan 8.250 nan 0.000 0.442 276 A N 1.679 124.469 122.820 -0.051 0.000 1.858 276 A HA -0.148 4.172 4.320 0.000 0.000 0.216 276 A C 2.124 179.636 177.584 -0.121 0.000 1.190 276 A CA 1.236 53.274 52.037 0.002 0.000 0.617 276 A CB -0.599 18.520 19.000 0.198 0.000 0.827 276 A HN 0.150 nan 8.150 nan 0.000 0.443 277 I N -0.334 120.079 120.570 -0.262 0.000 2.118 277 I HA -0.340 3.830 4.170 0.000 0.000 0.241 277 I C 2.503 178.439 176.117 -0.303 0.000 1.070 277 I CA 1.983 63.075 61.300 -0.346 0.000 1.327 277 I CB -0.382 37.209 38.000 -0.681 0.000 1.034 277 I HN 0.324 nan 8.210 nan 0.000 0.405 278 K N 0.446 120.616 120.400 -0.385 0.000 2.057 278 K HA -0.207 4.113 4.320 0.000 0.000 0.207 278 K C 2.255 178.640 176.600 -0.358 0.000 1.049 278 K CA 1.050 56.933 56.287 -0.673 0.000 0.931 278 K CB -0.178 31.810 32.500 -0.853 0.000 0.714 278 K HN 0.135 nan 8.250 nan 0.000 0.440 279 K N 1.289 121.565 120.400 -0.207 0.000 2.002 279 K HA -0.123 4.198 4.320 0.000 0.000 0.209 279 K C 2.100 178.643 176.600 -0.094 0.000 1.048 279 K CA 1.679 57.910 56.287 -0.093 0.000 0.930 279 K CB -0.254 32.231 32.500 -0.025 0.000 0.714 279 K HN 0.132 nan 8.250 nan 0.000 0.438 280 A N 0.977 123.695 122.820 -0.169 0.000 1.933 280 A HA -0.099 4.221 4.320 0.000 0.000 0.218 280 A C 2.334 179.686 177.584 -0.388 0.000 1.175 280 A CA 2.138 53.903 52.037 -0.454 0.000 0.628 280 A CB -0.651 18.013 19.000 -0.560 0.000 0.814 280 A HN 0.447 nan 8.150 nan 0.000 0.444 281 A N -0.982 121.723 122.820 -0.192 0.000 2.019 281 A HA -0.152 4.168 4.320 0.000 0.000 0.219 281 A C 1.980 179.591 177.584 0.044 0.000 1.164 281 A CA 1.584 53.605 52.037 -0.026 0.000 0.644 281 A CB -0.372 18.728 19.000 0.168 0.000 0.805 281 A HN 0.659 nan 8.150 nan 0.000 0.449 282 Q N -0.862 118.956 119.800 0.030 0.000 2.392 282 Q HA 0.053 4.394 4.340 0.000 0.000 0.203 282 Q C 1.452 177.474 176.000 0.036 0.000 0.917 282 Q CA 0.986 56.832 55.803 0.072 0.000 0.939 282 Q CB 0.341 29.134 28.738 0.092 0.000 1.063 282 Q HN 0.878 nan 8.270 nan 0.000 0.516 283 T N -2.726 111.823 114.554 -0.008 0.000 1.850 283 T HA -0.025 4.325 4.350 0.000 0.000 0.176 283 T C 1.252 175.987 174.700 0.057 0.000 0.702 283 T CA -0.025 62.107 62.100 0.052 0.000 1.184 283 T CB -0.913 68.042 68.868 0.146 0.000 3.221 283 T HN 0.205 nan 8.240 nan 0.000 0.405 284 Y N 0.879 121.198 120.300 0.032 0.000 2.680 284 Y HA 0.409 4.960 4.550 0.000 0.000 0.303 284 Y C 1.706 177.632 175.900 0.043 0.000 1.166 284 Y CA 0.096 58.217 58.100 0.035 0.000 1.344 284 Y CB -0.710 37.773 38.460 0.037 0.000 1.002 284 Y HN 0.083 nan 8.280 nan 0.000 0.537 285 M N 0.353 119.800 119.600 -0.255 0.000 2.306 285 M HA 0.177 4.657 4.480 0.000 0.000 0.292 285 M C 0.311 176.572 176.300 -0.064 0.000 1.018 285 M CA -0.251 54.946 55.300 -0.171 0.000 1.007 285 M CB -0.050 32.373 32.600 -0.294 0.000 1.510 285 M HN 0.146 nan 8.290 nan 0.000 0.537 286 K N 0.921 121.300 120.400 -0.034 0.000 2.511 286 K HA 0.180 4.500 4.320 0.000 0.000 0.280 286 K C 1.236 177.845 176.600 0.015 0.000 1.008 286 K CA 1.535 57.828 56.287 0.011 0.000 1.050 286 K CB 0.274 32.790 32.500 0.027 0.000 0.889 286 K HN 0.449 nan 8.250 nan 0.000 0.484 287 G N 3.680 112.493 108.800 0.021 0.000 2.317 287 G HA2 -0.241 3.719 3.960 0.000 0.000 0.227 287 G HA3 -0.241 3.719 3.960 0.000 0.000 0.227 287 G C 0.634 175.541 174.900 0.012 0.000 1.042 287 G CA 0.209 45.318 45.100 0.015 0.000 0.623 287 G HN 0.540 nan 8.290 nan 0.000 0.509 288 I N 0.143 120.718 120.570 0.008 0.000 3.039 288 I HA 0.434 4.604 4.170 0.000 0.000 0.270 288 I C 1.149 177.281 176.117 0.025 0.000 1.150 288 I CA 0.495 61.798 61.300 0.004 0.000 1.448 288 I CB -0.166 37.823 38.000 -0.018 0.000 1.197 288 I HN 0.238 nan 8.210 nan 0.000 0.450 289 L N 1.165 122.402 121.223 0.024 0.000 2.322 289 L HA 0.662 5.003 4.340 0.000 0.000 0.281 289 L C -0.284 176.653 176.870 0.111 0.000 1.014 289 L CA -0.227 54.645 54.840 0.054 0.000 0.815 289 L CB 1.698 43.759 42.059 0.003 0.000 1.247 289 L HN 0.103 nan 8.230 nan 0.000 0.421 290 G N 2.785 111.692 108.800 0.178 0.000 2.714 290 G HA2 0.699 4.659 3.960 0.000 0.000 0.292 290 G HA3 0.699 4.659 3.960 0.000 0.000 0.292 290 G C -1.512 173.620 174.900 0.387 0.000 1.308 290 G CA -0.532 44.709 45.100 0.234 0.000 0.964 290 G HN 0.595 nan 8.290 nan 0.000 0.484 291 F N -1.991 118.046 119.950 0.145 0.000 2.824 291 F HA 0.905 5.433 4.527 0.001 0.000 0.330 291 F C -0.614 175.250 175.800 0.107 0.000 1.175 291 F CA -1.331 56.775 58.000 0.176 0.000 0.974 291 F CB 1.829 40.975 39.000 0.243 0.000 1.430 291 F HN 0.729 nan 8.300 nan 0.000 0.507 292 T N -0.517 114.069 114.554 0.053 0.000 3.047 292 T HA 0.277 4.627 4.350 0.000 0.000 0.340 292 T C -1.334 173.385 174.700 0.030 0.000 1.421 292 T CA -0.497 61.537 62.100 -0.111 0.000 1.090 292 T CB 1.375 70.216 68.868 -0.044 0.000 1.292 292 T HN 0.740 nan 8.240 nan 0.000 0.480 293 D N 2.415 122.811 120.400 -0.008 0.000 2.363 293 D HA 0.195 4.835 4.640 0.000 0.000 0.214 293 D C 0.341 176.639 176.300 -0.004 0.000 1.093 293 D CA 0.159 54.183 54.000 0.040 0.000 0.837 293 D CB 0.909 41.749 40.800 0.066 0.000 0.948 293 D HN 0.599 nan 8.370 nan 0.000 0.507 294 E N 0.889 121.064 120.200 -0.041 0.000 2.250 294 E HA 0.158 4.508 4.350 0.000 0.000 0.265 294 E C 0.041 176.619 176.600 -0.036 0.000 1.033 294 E CA -0.559 55.807 56.400 -0.057 0.000 0.888 294 E CB 1.197 30.829 29.700 -0.113 0.000 1.151 294 E HN -0.089 nan 8.360 nan 0.000 0.412 295 E N 2.091 122.268 120.200 -0.040 0.000 2.148 295 E HA 0.122 4.472 4.350 0.000 0.000 0.308 295 E C -0.191 176.376 176.600 -0.055 0.000 1.278 295 E CA 0.067 56.458 56.400 -0.016 0.000 1.368 295 E CB -0.500 29.192 29.700 -0.013 0.000 1.229 295 E HN 0.301 nan 8.360 nan 0.000 0.494 296 L N 0.600 121.775 121.223 -0.081 0.000 2.454 296 L HA 0.448 4.788 4.340 0.000 0.000 0.256 296 L C 0.625 177.396 176.870 -0.166 0.000 1.136 296 L CA -1.010 53.701 54.840 -0.215 0.000 0.804 296 L CB 0.765 42.547 42.059 -0.462 0.000 1.181 296 L HN 0.046 nan 8.230 nan 0.000 0.469 297 V N -3.087 116.660 119.914 -0.278 0.000 3.078 297 V HA 0.356 4.477 4.120 0.000 0.000 0.311 297 V C 0.782 176.655 176.094 -0.368 0.000 1.138 297 V CA -0.124 62.028 62.300 -0.246 0.000 1.007 297 V CB 1.397 33.169 31.823 -0.086 0.000 1.045 297 V HN 0.913 nan 8.190 nan 0.000 0.432 298 S N 2.302 117.805 115.700 -0.328 0.000 2.407 298 S HA -0.352 4.118 4.470 0.000 0.000 0.244 298 S C 2.000 176.576 174.600 -0.040 0.000 1.077 298 S CA 2.735 60.870 58.200 -0.107 0.000 1.159 298 S CB -1.369 61.921 63.200 0.149 0.000 1.045 298 S HN 2.126 nan 8.310 nan 0.000 0.438 299 A N 2.480 125.244 122.820 -0.093 0.000 1.958 299 A HA -0.206 4.115 4.320 0.000 0.000 0.221 299 A C 1.912 179.379 177.584 -0.194 0.000 1.178 299 A CA 1.968 53.931 52.037 -0.123 0.000 0.642 299 A CB -1.108 17.818 19.000 -0.123 0.000 0.816 299 A HN 0.639 nan 8.150 nan 0.000 0.453 300 D N -1.175 119.034 120.400 -0.319 0.000 2.309 300 D HA -0.084 4.556 4.640 0.000 0.000 0.212 300 D C 0.807 176.694 176.300 -0.688 0.000 0.968 300 D CA 0.906 54.583 54.000 -0.538 0.000 0.882 300 D CB -0.283 40.079 40.800 -0.730 0.000 0.918 300 D HN 0.615 nan 8.370 nan 0.000 0.503 301 F N 0.299 120.078 119.950 -0.285 0.000 2.695 301 F HA 0.257 4.785 4.527 0.000 0.000 0.303 301 F C 1.118 176.838 175.800 -0.133 0.000 1.091 301 F CA -0.455 57.428 58.000 -0.197 0.000 1.300 301 F CB 0.094 38.989 39.000 -0.174 0.000 1.071 301 F HN -0.246 nan 8.300 nan 0.000 0.578 302 I N 1.941 122.483 120.570 -0.048 0.000 2.683 302 I HA -0.133 4.038 4.170 0.000 0.000 0.286 302 I C 0.502 176.512 176.117 -0.178 0.000 1.175 302 I CA 0.463 61.715 61.300 -0.079 0.000 1.429 302 I CB 0.068 37.979 38.000 -0.148 0.000 1.371 302 I HN 0.344 nan 8.210 nan 0.000 0.569 303 N N 2.615 121.154 118.700 -0.267 0.000 2.925 303 N HA -0.184 4.556 4.740 0.000 0.000 0.244 303 N C -0.112 175.161 175.510 -0.395 0.000 1.000 303 N CA 0.776 53.332 53.050 -0.824 0.000 0.895 303 N CB -1.020 37.006 38.487 -0.768 0.000 1.119 303 N HN 0.678 nan 8.380 nan 0.000 0.569 304 D N 1.379 121.757 120.400 -0.037 0.000 2.339 304 D HA 0.112 4.752 4.640 0.000 0.000 0.241 304 D C 1.035 177.486 176.300 0.252 0.000 1.183 304 D CA -0.202 53.855 54.000 0.094 0.000 0.859 304 D CB 0.064 40.947 40.800 0.139 0.000 1.067 304 D HN 0.428 nan 8.370 nan 0.000 0.484 305 N N 2.807 121.624 118.700 0.194 0.000 2.449 305 N HA -0.050 4.691 4.740 0.000 0.000 0.191 305 N C 0.073 175.597 175.510 0.023 0.000 1.161 305 N CA -0.429 52.636 53.050 0.024 0.000 0.863 305 N CB 0.381 38.567 38.487 -0.502 0.000 0.980 305 N HN 0.001 nan 8.380 nan 0.000 0.458 306 R N 0.749 121.303 120.500 0.089 0.000 2.543 306 R HA 0.170 4.511 4.340 0.000 0.000 0.277 306 R C 1.056 177.429 176.300 0.121 0.000 1.074 306 R CA -0.085 56.069 56.100 0.090 0.000 1.076 306 R CB 0.856 31.222 30.300 0.111 0.000 0.993 306 R HN 0.021 nan 8.270 nan 0.000 0.459 307 S N 0.060 115.809 115.700 0.082 0.000 2.382 307 S HA -0.089 4.381 4.470 0.000 0.000 0.228 307 S C 0.562 175.215 174.600 0.089 0.000 1.027 307 S CA 1.319 59.566 58.200 0.079 0.000 0.991 307 S CB 0.012 63.225 63.200 0.021 0.000 0.823 307 S HN 0.593 nan 8.310 nan 0.000 0.469 308 S N -0.231 115.528 115.700 0.098 0.000 2.566 308 S HA 0.473 4.943 4.470 0.000 0.000 0.273 308 S C -1.480 173.223 174.600 0.171 0.000 1.157 308 S CA -0.651 57.618 58.200 0.115 0.000 0.938 308 S CB 1.882 65.102 63.200 0.033 0.000 1.087 308 S HN 0.070 nan 8.310 nan 0.000 0.474 309 V N 7.234 127.286 119.914 0.231 0.000 2.340 309 V HA 0.527 4.647 4.120 0.000 0.000 0.277 309 V C -0.848 175.458 176.094 0.353 0.000 1.017 309 V CA -0.608 61.869 62.300 0.295 0.000 0.820 309 V CB 0.535 32.566 31.823 0.347 0.000 1.028 309 V HN 0.949 nan 8.190 nan 0.000 0.436 310 Y N 5.082 125.512 120.300 0.217 0.000 2.811 310 Y HA 0.159 4.709 4.550 0.000 0.000 0.334 310 Y C 0.468 176.537 175.900 0.282 0.000 1.247 310 Y CA 0.413 58.631 58.100 0.197 0.000 1.526 310 Y CB 0.613 39.163 38.460 0.150 0.000 1.284 310 Y HN 0.762 nan 8.280 nan 0.000 0.586 311 D N 4.647 124.890 120.400 -0.261 0.000 2.485 311 D HA 0.096 4.736 4.640 0.000 0.000 0.221 311 D C 0.837 176.725 176.300 -0.687 0.000 1.112 311 D CA 0.210 54.072 54.000 -0.229 0.000 0.911 311 D CB 1.082 41.968 40.800 0.142 0.000 1.019 311 D HN 0.773 nan 8.370 nan 0.000 0.516 312 S N 3.573 118.815 115.700 -0.763 0.000 2.365 312 S HA -0.193 4.277 4.470 0.000 0.000 0.221 312 S C 1.821 176.332 174.600 -0.148 0.000 1.037 312 S CA 1.117 59.022 58.200 -0.492 0.000 1.060 312 S CB 0.127 63.281 63.200 -0.077 0.000 0.974 312 S HN 0.387 nan 8.310 nan 0.000 0.427 313 K N 1.428 121.797 120.400 -0.051 0.000 2.015 313 K HA -0.089 4.231 4.320 0.000 0.000 0.216 313 K C 2.401 179.015 176.600 0.023 0.000 1.052 313 K CA 1.581 57.874 56.287 0.010 0.000 0.937 313 K CB -1.405 31.113 32.500 0.029 0.000 0.719 313 K HN 0.473 nan 8.250 nan 0.000 0.446 314 A N 0.851 123.690 122.820 0.032 0.000 1.917 314 A HA -0.214 4.106 4.320 0.000 0.000 0.219 314 A C 2.451 180.064 177.584 0.049 0.000 1.182 314 A CA 2.686 54.755 52.037 0.054 0.000 0.633 314 A CB -1.099 17.950 19.000 0.081 0.000 0.819 314 A HN 0.421 nan 8.150 nan 0.000 0.448 315 T N 0.239 114.816 114.554 0.038 0.000 2.701 315 T HA -0.045 4.305 4.350 0.000 0.000 0.263 315 T C 1.845 176.614 174.700 0.115 0.000 1.040 315 T CA 1.444 63.613 62.100 0.114 0.000 1.147 315 T CB -0.399 68.616 68.868 0.246 0.000 0.865 315 T HN 0.368 nan 8.240 nan 0.000 0.426 316 L N 0.756 122.036 121.223 0.095 0.000 2.083 316 L HA -0.143 4.198 4.340 0.000 0.000 0.209 316 L C 2.727 179.644 176.870 0.078 0.000 1.083 316 L CA 1.416 56.311 54.840 0.092 0.000 0.752 316 L CB -0.539 41.565 42.059 0.076 0.000 0.899 316 L HN 0.326 nan 8.230 nan 0.000 0.433 317 Q N -0.583 119.256 119.800 0.065 0.000 2.378 317 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 317 Q C 0.590 176.624 176.000 0.058 0.000 0.954 317 Q CA 0.497 56.333 55.803 0.056 0.000 0.901 317 Q CB 0.236 29.003 28.738 0.047 0.000 0.981 317 Q HN 0.436 nan 8.270 nan 0.000 0.483 318 N N 0.686 119.427 118.700 0.068 0.000 2.401 318 N HA 0.161 4.901 4.740 0.000 0.000 0.264 318 N C -0.873 174.685 175.510 0.079 0.000 1.238 318 N CA 0.053 53.142 53.050 0.064 0.000 0.889 318 N CB 0.539 39.060 38.487 0.056 0.000 1.196 318 N HN 0.144 nan 8.380 nan 0.000 0.511 319 N N 0.250 119.005 118.700 0.092 0.000 2.453 319 N HA 0.405 5.145 4.740 0.000 0.000 0.290 319 N C -0.355 175.203 175.510 0.079 0.000 1.250 319 N CA -0.527 52.589 53.050 0.109 0.000 0.815 319 N CB 2.153 40.747 38.487 0.179 0.000 1.381 319 N HN -0.005 nan 8.380 nan 0.000 0.510 320 L N 3.317 124.573 121.223 0.054 0.000 2.477 320 L HA 0.103 4.443 4.340 0.000 0.000 0.272 320 L C -0.748 176.147 176.870 0.042 0.000 1.157 320 L CA -1.091 53.762 54.840 0.021 0.000 0.889 320 L CB 0.480 42.522 42.059 -0.028 0.000 1.158 320 L HN 0.427 nan 8.230 nan 0.000 0.473 321 P HA -0.223 nan 4.420 nan 0.000 0.219 321 P C 0.961 178.294 177.300 0.055 0.000 1.158 321 P CA 1.885 65.013 63.100 0.047 0.000 0.895 321 P CB 0.246 31.964 31.700 0.030 0.000 0.792 322 G N -1.594 107.228 108.800 0.036 0.000 3.324 322 G HA2 0.067 4.027 3.960 0.000 0.000 0.251 322 G HA3 0.067 4.027 3.960 0.000 0.000 0.251 322 G C 0.251 175.174 174.900 0.037 0.000 1.072 322 G CA -0.106 45.020 45.100 0.042 0.000 0.787 322 G HN 0.209 nan 8.290 nan 0.000 0.537 323 E N 0.910 121.113 120.200 0.005 0.000 2.467 323 E HA 0.118 4.468 4.350 0.000 0.000 0.264 323 E C 1.020 177.617 176.600 -0.005 0.000 1.020 323 E CA 0.626 56.969 56.400 -0.095 0.000 0.945 323 E CB 0.540 30.074 29.700 -0.277 0.000 0.942 323 E HN 0.221 nan 8.360 nan 0.000 0.449 324 K N 2.733 123.098 120.400 -0.060 0.000 2.481 324 K HA 0.235 4.555 4.320 0.000 0.000 0.210 324 K C 0.792 177.498 176.600 0.176 0.000 1.161 324 K CA -0.272 56.118 56.287 0.171 0.000 1.023 324 K CB 0.858 33.426 32.500 0.113 0.000 0.971 324 K HN 0.242 nan 8.250 nan 0.000 0.577 325 R N -0.603 119.745 120.500 -0.254 0.000 2.840 325 R HA 0.190 4.530 4.340 0.000 0.000 0.173 325 R C -0.049 175.919 176.300 -0.554 0.000 0.791 325 R CA -0.027 55.988 56.100 -0.142 0.000 1.069 325 R CB -0.085 30.200 30.300 -0.026 0.000 1.537 325 R HN -0.045 nan 8.270 nan 0.000 0.609 326 F N 2.188 121.646 119.950 -0.820 0.000 2.466 326 F HA 0.335 4.862 4.527 0.000 0.000 0.363 326 F C -0.560 174.627 175.800 -1.021 0.000 1.109 326 F CA 0.025 57.607 58.000 -0.698 0.000 1.161 326 F CB 0.185 38.938 39.000 -0.412 0.000 1.117 326 F HN -0.198 nan 8.300 nan 0.000 0.539 327 F N 4.050 123.625 119.950 -0.625 0.000 2.620 327 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 327 F C -0.568 175.056 175.800 -0.294 0.000 1.069 327 F CA -1.231 56.525 58.000 -0.406 0.000 0.953 327 F CB 1.852 40.568 39.000 -0.473 0.000 1.322 327 F HN 0.115 nan 8.300 nan 0.000 0.479 328 K N 1.676 122.167 120.400 0.152 0.000 2.463 328 K HA 0.728 5.048 4.320 0.000 0.000 0.255 328 K C -2.172 174.539 176.600 0.185 0.000 0.942 328 K CA -0.426 55.941 56.287 0.134 0.000 0.814 328 K CB 1.828 34.382 32.500 0.090 0.000 1.122 328 K HN 0.524 nan 8.250 nan 0.000 0.425 329 V N 4.291 124.314 119.914 0.182 0.000 2.495 329 V HA 0.416 4.536 4.120 0.000 0.000 0.298 329 V C -0.556 175.616 176.094 0.129 0.000 1.031 329 V CA -0.876 61.526 62.300 0.170 0.000 0.871 329 V CB 1.796 33.665 31.823 0.076 0.000 0.988 329 V HN 0.530 nan 8.190 nan 0.000 0.432 330 V N 3.663 123.682 119.914 0.175 0.000 2.495 330 V HA 0.736 4.856 4.120 0.000 0.000 0.298 330 V C -0.101 176.034 176.094 0.067 0.000 1.031 330 V CA -0.113 62.209 62.300 0.038 0.000 0.871 330 V CB 1.944 33.742 31.823 -0.041 0.000 0.988 330 V HN 0.896 nan 8.190 nan 0.000 0.432 331 S N 3.608 119.271 115.700 -0.062 0.000 2.536 331 S HA 0.699 5.169 4.470 0.000 0.000 0.271 331 S C -1.614 172.904 174.600 -0.136 0.000 1.134 331 S CA -0.571 57.635 58.200 0.010 0.000 0.897 331 S CB 0.979 64.252 63.200 0.122 0.000 1.094 331 S HN 0.519 nan 8.310 nan 0.000 0.473 332 W N 2.793 124.003 121.300 -0.151 0.000 2.367 332 W HA 0.737 5.397 4.660 0.000 0.000 0.369 332 W C -0.603 175.923 176.519 0.012 0.000 1.276 332 W CA -0.254 56.908 57.345 -0.305 0.000 1.415 332 W CB 0.534 29.265 29.460 -1.213 0.000 1.306 332 W HN 0.685 nan 8.180 nan 0.000 0.669 333 Y N -1.358 118.968 120.300 0.045 0.000 2.393 333 Y HA 0.174 4.724 4.550 0.000 0.000 0.320 333 Y C -1.078 174.885 175.900 0.106 0.000 1.241 333 Y CA -1.776 56.374 58.100 0.083 0.000 1.122 333 Y CB 0.177 38.678 38.460 0.069 0.000 1.322 333 Y HN 0.378 nan 8.280 nan 0.000 0.441 334 D N 4.830 125.368 120.400 0.229 0.000 2.498 334 D HA -0.012 4.628 4.640 0.000 0.000 0.229 334 D C 0.847 177.275 176.300 0.214 0.000 1.188 334 D CA 0.527 54.633 54.000 0.178 0.000 1.028 334 D CB 0.170 41.146 40.800 0.292 0.000 1.087 334 D HN 0.803 nan 8.370 nan 0.000 0.510 335 N N 2.780 121.487 118.700 0.011 0.000 2.242 335 N HA -0.272 4.469 4.740 0.000 0.000 0.193 335 N C 0.815 176.468 175.510 0.237 0.000 1.000 335 N CA 1.367 54.508 53.050 0.151 0.000 0.885 335 N CB -0.041 38.373 38.487 -0.122 0.000 0.988 335 N HN 0.576 nan 8.380 nan 0.000 0.444 336 E N -0.358 119.992 120.200 0.250 0.000 2.045 336 E HA -0.018 4.332 4.350 0.000 0.000 0.190 336 E C 1.804 178.601 176.600 0.329 0.000 0.968 336 E CA 0.017 56.599 56.400 0.303 0.000 0.813 336 E CB -0.358 29.572 29.700 0.383 0.000 0.780 336 E HN 0.337 nan 8.360 nan 0.000 0.455 337 W N 1.947 123.312 121.300 0.110 0.000 2.329 337 W HA -0.260 4.400 4.660 0.000 0.000 0.324 337 W C 2.412 179.028 176.519 0.161 0.000 1.222 337 W CA 1.969 59.339 57.345 0.041 0.000 1.270 337 W CB -0.236 29.218 29.460 -0.011 0.000 1.167 337 W HN 0.095 nan 8.180 nan 0.000 0.467 338 A N -0.062 122.947 122.820 0.316 0.000 1.849 338 A HA -0.350 3.970 4.320 0.000 0.000 0.217 338 A C 1.791 179.455 177.584 0.133 0.000 1.202 338 A CA 2.157 54.302 52.037 0.180 0.000 0.629 338 A CB -2.011 17.135 19.000 0.244 0.000 0.834 338 A HN 0.554 nan 8.150 nan 0.000 0.447 339 Y N 1.477 121.837 120.300 0.099 0.000 2.132 339 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 339 Y C 2.773 178.664 175.900 -0.016 0.000 1.193 339 Y CA 1.813 59.943 58.100 0.050 0.000 1.157 339 Y CB -0.505 38.005 38.460 0.083 0.000 0.966 339 Y HN 0.309 nan 8.280 nan 0.000 0.511 340 S N -1.012 114.642 115.700 -0.078 0.000 2.368 340 S HA -0.216 4.255 4.470 0.000 0.000 0.225 340 S C 1.556 175.939 174.600 -0.362 0.000 1.030 340 S CA 1.530 59.579 58.200 -0.252 0.000 0.999 340 S CB -0.503 62.534 63.200 -0.271 0.000 0.844 340 S HN 0.636 nan 8.310 nan 0.000 0.459 341 H N 0.990 119.825 119.070 -0.392 0.000 2.457 341 H HA 0.142 4.698 4.556 0.000 0.000 0.294 341 H C 2.276 177.438 175.328 -0.277 0.000 1.064 341 H CA 0.942 56.783 56.048 -0.344 0.000 1.330 341 H CB 0.116 29.690 29.762 -0.313 0.000 1.395 341 H HN 0.045 nan 8.280 nan 0.000 0.541 342 R N -0.027 120.361 120.500 -0.187 0.000 2.073 342 R HA -0.042 4.299 4.340 0.000 0.000 0.229 342 R C 2.335 178.454 176.300 -0.302 0.000 1.120 342 R CA 0.637 56.600 56.100 -0.228 0.000 0.967 342 R CB -0.860 29.296 30.300 -0.241 0.000 0.862 342 R HN 0.234 nan 8.270 nan 0.000 0.436 343 V N 0.902 120.562 119.914 -0.423 0.000 2.282 343 V HA -0.238 3.882 4.120 0.000 0.000 0.249 343 V C 2.580 178.516 176.094 -0.264 0.000 1.057 343 V CA 1.741 63.824 62.300 -0.362 0.000 1.032 343 V CB -0.509 31.091 31.823 -0.370 0.000 0.645 343 V HN 0.019 nan 8.190 nan 0.000 0.447 344 V N 0.223 119.975 119.914 -0.270 0.000 2.255 344 V HA -0.293 3.827 4.120 0.000 0.000 0.247 344 V C 2.300 178.274 176.094 -0.200 0.000 1.051 344 V CA 2.377 64.533 62.300 -0.240 0.000 1.018 344 V CB -0.832 30.821 31.823 -0.282 0.000 0.641 344 V HN 0.562 nan 8.190 nan 0.000 0.445 345 D N -0.088 120.205 120.400 -0.178 0.000 2.133 345 D HA -0.211 4.429 4.640 0.000 0.000 0.192 345 D C 1.912 178.137 176.300 -0.125 0.000 1.001 345 D CA 1.414 55.337 54.000 -0.129 0.000 0.844 345 D CB -0.514 40.218 40.800 -0.115 0.000 0.944 345 D HN 0.336 nan 8.370 nan 0.000 0.447 346 L N 0.369 121.488 121.223 -0.173 0.000 2.079 346 L HA -0.135 4.205 4.340 0.000 0.000 0.210 346 L C 2.161 178.932 176.870 -0.166 0.000 1.081 346 L CA 1.271 56.002 54.840 -0.182 0.000 0.752 346 L CB -0.294 41.635 42.059 -0.215 0.000 0.896 346 L HN -0.080 nan 8.230 nan 0.000 0.433 347 V N -0.432 119.364 119.914 -0.196 0.000 2.453 347 V HA -0.212 3.909 4.120 0.000 0.000 0.247 347 V C 2.636 178.535 176.094 -0.325 0.000 1.048 347 V CA 1.784 63.924 62.300 -0.267 0.000 1.049 347 V CB -0.585 31.081 31.823 -0.262 0.000 0.672 347 V HN 0.441 nan 8.190 nan 0.000 0.457 348 R N -1.293 119.076 120.500 -0.217 0.000 2.115 348 R HA -0.151 4.189 4.340 0.000 0.000 0.230 348 R C 2.271 178.508 176.300 -0.105 0.000 1.111 348 R CA 1.706 57.696 56.100 -0.184 0.000 0.976 348 R CB -0.435 29.791 30.300 -0.123 0.000 0.870 348 R HN 0.612 nan 8.270 nan 0.000 0.445 349 Y N 1.361 121.554 120.300 -0.178 0.000 2.109 349 Y HA -0.185 4.365 4.550 0.000 0.000 0.285 349 Y C 2.261 178.109 175.900 -0.086 0.000 1.131 349 Y CA 1.698 59.730 58.100 -0.113 0.000 1.121 349 Y CB -0.156 38.234 38.460 -0.116 0.000 0.987 349 Y HN -0.133 nan 8.280 nan 0.000 0.495 350 M N -0.049 119.546 119.600 -0.008 0.000 2.106 350 M HA -0.295 4.185 4.480 0.000 0.000 0.259 350 M C 2.415 178.766 176.300 0.084 0.000 1.068 350 M CA 1.850 57.134 55.300 -0.027 0.000 1.100 350 M CB -0.632 31.839 32.600 -0.216 0.000 1.351 350 M HN 0.468 nan 8.290 nan 0.000 0.404 351 A N 0.433 123.149 122.820 -0.174 0.000 1.858 351 A HA -0.091 4.229 4.320 0.000 0.000 0.216 351 A C 2.400 179.959 177.584 -0.042 0.000 1.190 351 A CA 2.093 54.021 52.037 -0.182 0.000 0.617 351 A CB -1.121 17.586 19.000 -0.488 0.000 0.827 351 A HN 0.507 nan 8.150 nan 0.000 0.443 352 A N -0.644 122.109 122.820 -0.111 0.000 1.972 352 A HA -0.172 4.149 4.320 0.000 0.000 0.219 352 A C 2.126 179.647 177.584 -0.104 0.000 1.169 352 A CA 2.160 54.134 52.037 -0.105 0.000 0.635 352 A CB -0.389 18.528 19.000 -0.139 0.000 0.810 352 A HN 0.573 nan 8.150 nan 0.000 0.446 353 K N -0.589 119.729 120.400 -0.135 0.000 2.076 353 K HA -0.103 4.217 4.320 0.000 0.000 0.204 353 K C 1.352 177.961 176.600 0.015 0.000 1.051 353 K CA 1.212 57.441 56.287 -0.097 0.000 0.949 353 K CB -0.101 32.329 32.500 -0.118 0.000 0.726 353 K HN 0.325 nan 8.250 nan 0.000 0.443 354 D N 0.426 120.901 120.400 0.124 0.000 2.182 354 D HA -0.162 4.478 4.640 0.000 0.000 0.201 354 D C 1.622 177.968 176.300 0.077 0.000 0.986 354 D CA 1.324 55.407 54.000 0.138 0.000 0.847 354 D CB 0.067 41.029 40.800 0.271 0.000 0.942 354 D HN 0.374 nan 8.370 nan 0.000 0.467 355 A N 1.035 123.892 122.820 0.062 0.000 1.874 355 A HA 0.131 4.451 4.320 0.000 0.000 0.214 355 A C 2.349 179.937 177.584 0.007 0.000 1.189 355 A CA 1.596 53.654 52.037 0.035 0.000 0.615 355 A CB -0.651 18.366 19.000 0.029 0.000 0.830 355 A HN 0.197 nan 8.150 nan 0.000 0.443 356 A N 0.763 123.577 122.820 -0.010 0.000 1.873 356 A HA -0.193 4.127 4.320 0.000 0.000 0.218 356 A C 2.424 179.997 177.584 -0.018 0.000 1.193 356 A CA 2.713 54.738 52.037 -0.021 0.000 0.629 356 A CB -1.225 17.752 19.000 -0.038 0.000 0.826 356 A HN 1.137 nan 8.150 nan 0.000 0.447 357 S N -1.135 114.552 115.700 -0.022 0.000 2.595 357 S HA 0.241 4.711 4.470 0.000 0.000 0.235 357 S C 0.706 175.297 174.600 -0.016 0.000 0.974 357 S CA 0.710 58.895 58.200 -0.025 0.000 0.942 357 S CB -0.845 62.330 63.200 -0.041 0.000 0.766 357 S HN 0.993 nan 8.310 nan 0.000 0.536 358 S N 0.000 115.696 115.700 -0.006 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 358 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517