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 1gyq_1_D 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 P HA 0.398 nan 4.420 nan 0.000 0.276 2 P C -0.243 177.034 177.300 -0.040 0.000 1.253 2 P CA 0.125 63.205 63.100 -0.035 0.000 0.766 2 P CB 0.367 32.065 31.700 -0.004 0.000 0.845 3 I N 4.093 124.608 120.570 -0.092 0.000 2.452 3 I HA 0.062 4.232 4.170 0.000 0.000 0.287 3 I C 0.879 176.956 176.117 -0.067 0.000 1.079 3 I CA -0.224 60.995 61.300 -0.133 0.000 1.387 3 I CB 0.357 38.184 38.000 -0.288 0.000 1.404 3 I HN 0.051 nan 8.210 nan 0.000 0.522 4 K N 7.426 127.842 120.400 0.026 0.000 2.263 4 K HA 0.365 4.685 4.320 0.000 0.000 0.282 4 K C -0.428 176.208 176.600 0.059 0.000 1.089 4 K CA -0.358 55.961 56.287 0.053 0.000 0.907 4 K CB 1.256 33.806 32.500 0.083 0.000 1.148 4 K HN 0.511 nan 8.250 nan 0.000 0.470 5 V N -0.869 119.046 119.914 0.002 0.000 2.815 5 V HA 0.939 5.059 4.120 0.000 0.000 0.314 5 V C 0.164 176.230 176.094 -0.047 0.000 1.064 5 V CA -0.831 61.447 62.300 -0.036 0.000 0.952 5 V CB 1.943 33.726 31.823 -0.067 0.000 1.020 5 V HN 0.667 nan 8.190 nan 0.000 0.439 6 G N 3.163 111.857 108.800 -0.175 0.000 2.524 6 G HA2 0.692 4.652 3.960 0.000 0.000 0.310 6 G HA3 0.692 4.652 3.960 0.000 0.000 0.310 6 G C -1.079 173.731 174.900 -0.150 0.000 1.279 6 G CA -0.815 44.205 45.100 -0.133 0.000 0.974 6 G HN 0.707 nan 8.290 nan 0.000 0.484 7 I N 1.945 122.544 120.570 0.049 0.000 2.330 7 I HA 0.265 4.435 4.170 0.000 0.000 0.289 7 I C -0.280 175.975 176.117 0.229 0.000 1.001 7 I CA -0.622 60.748 61.300 0.118 0.000 1.193 7 I CB 1.406 39.532 38.000 0.209 0.000 1.345 7 I HN 0.480 nan 8.210 nan 0.000 0.461 8 N N 5.153 123.995 118.700 0.238 0.000 2.437 8 N HA 0.438 5.178 4.740 0.000 0.000 0.259 8 N C 0.020 175.729 175.510 0.331 0.000 0.983 8 N CA -0.026 53.241 53.050 0.362 0.000 0.937 8 N CB 1.332 40.095 38.487 0.460 0.000 1.122 8 N HN 0.923 nan 8.380 nan 0.000 0.499 9 G N 3.364 112.372 108.800 0.346 0.000 2.897 9 G HA2 -0.222 3.739 3.960 0.000 0.000 0.436 9 G HA3 -0.222 3.739 3.960 0.000 0.000 0.436 9 G C -0.851 174.284 174.900 0.392 0.000 1.079 9 G CA -0.740 44.553 45.100 0.323 0.000 1.090 9 G HN 0.570 nan 8.290 nan 0.000 0.480 10 F N 3.766 123.857 119.950 0.235 0.000 2.560 10 F HA 0.550 5.077 4.527 0.000 0.000 0.338 10 F C 1.114 177.021 175.800 0.178 0.000 1.201 10 F CA -0.234 57.906 58.000 0.233 0.000 1.291 10 F CB 0.010 39.235 39.000 0.375 0.000 1.627 10 F HN 0.588 nan 8.300 nan 0.000 0.588 11 G N 1.859 110.722 108.800 0.105 0.000 2.773 11 G HA2 0.169 4.129 3.960 0.000 0.000 0.186 11 G HA3 0.169 4.129 3.960 0.000 0.000 0.186 11 G C 1.084 175.964 174.900 -0.033 0.000 1.411 11 G CA -0.367 44.754 45.100 0.034 0.000 1.054 11 G HN 0.162 nan 8.290 nan 0.000 0.579 12 R N -0.656 119.860 120.500 0.026 0.000 2.082 12 R HA -0.019 4.322 4.340 0.000 0.000 0.234 12 R C 2.416 178.748 176.300 0.053 0.000 1.136 12 R CA 0.878 57.005 56.100 0.046 0.000 0.935 12 R CB -0.993 29.364 30.300 0.095 0.000 0.842 12 R HN 0.402 nan 8.270 nan 0.000 0.430 13 I N 0.144 120.766 120.570 0.085 0.000 2.315 13 I HA -0.111 4.059 4.170 0.000 0.000 0.248 13 I C 2.376 178.555 176.117 0.104 0.000 1.117 13 I CA 1.452 62.824 61.300 0.120 0.000 1.404 13 I CB -1.550 36.546 38.000 0.160 0.000 1.071 13 I HN 0.239 nan 8.210 nan 0.000 0.419 14 G N 0.905 109.767 108.800 0.104 0.000 2.418 14 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 14 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 14 G C 1.843 176.780 174.900 0.062 0.000 1.158 14 G CA 0.271 45.476 45.100 0.176 0.000 0.771 14 G HN 0.331 nan 8.290 nan 0.000 0.545 15 R N -0.719 119.605 120.500 -0.293 0.000 2.236 15 R HA 0.188 4.528 4.340 0.000 0.000 0.208 15 R C 2.125 178.423 176.300 -0.004 0.000 1.036 15 R CA 0.425 56.254 56.100 -0.452 0.000 1.001 15 R CB -0.071 29.859 30.300 -0.617 0.000 0.896 15 R HN 0.297 nan 8.270 nan 0.000 0.464 16 M N -0.370 119.238 119.600 0.013 0.000 2.510 16 M HA 0.021 4.501 4.480 0.000 0.000 0.256 16 M C 1.986 178.235 176.300 -0.085 0.000 1.132 16 M CA 0.675 55.971 55.300 -0.008 0.000 1.105 16 M CB 0.130 32.728 32.600 -0.004 0.000 1.375 16 M HN -0.081 nan 8.290 nan 0.000 0.477 17 V N 0.034 119.949 119.914 0.001 0.000 2.323 17 V HA -0.233 3.887 4.120 0.000 0.000 0.244 17 V C 2.172 178.237 176.094 -0.048 0.000 1.041 17 V CA 1.540 63.810 62.300 -0.050 0.000 1.025 17 V CB -0.753 31.092 31.823 0.037 0.000 0.656 17 V HN 0.276 nan 8.190 nan 0.000 0.451 18 F N 0.751 120.712 119.950 0.018 0.000 2.091 18 F HA -0.284 4.243 4.527 0.000 0.000 0.299 18 F C 2.601 178.384 175.800 -0.028 0.000 1.103 18 F CA 2.467 60.496 58.000 0.050 0.000 1.228 18 F CB -0.268 38.912 39.000 0.301 0.000 0.984 18 F HN 0.107 nan 8.300 nan 0.000 0.477 19 Q N -0.289 119.609 119.800 0.163 0.000 2.167 19 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 19 Q C 2.204 178.131 176.000 -0.121 0.000 0.970 19 Q CA 1.155 57.073 55.803 0.192 0.000 0.855 19 Q CB -0.281 28.662 28.738 0.341 0.000 0.911 19 Q HN 0.514 nan 8.270 nan 0.000 0.438 20 A N 0.241 122.841 122.820 -0.367 0.000 2.066 20 A HA -0.088 4.232 4.320 0.000 0.000 0.218 20 A C 1.839 179.132 177.584 -0.486 0.000 1.157 20 A CA 0.662 52.308 52.037 -0.652 0.000 0.670 20 A CB -0.342 18.007 19.000 -1.085 0.000 0.804 20 A HN 0.410 nan 8.150 nan 0.000 0.453 21 I N -0.978 119.336 120.570 -0.427 0.000 2.286 21 I HA -0.264 3.906 4.170 0.000 0.000 0.245 21 I C 2.346 178.227 176.117 -0.392 0.000 1.104 21 I CA 0.909 61.959 61.300 -0.416 0.000 1.397 21 I CB -0.282 37.429 38.000 -0.483 0.000 1.072 21 I HN 0.383 nan 8.210 nan 0.000 0.417 22 C N 0.421 119.465 119.300 -0.427 0.000 2.543 22 C HA -0.109 4.351 4.460 0.000 0.000 0.281 22 C C 2.424 177.365 174.990 -0.082 0.000 1.276 22 C CA 0.468 59.320 59.018 -0.277 0.000 1.700 22 C CB -0.956 26.611 27.740 -0.287 0.000 2.093 22 C HN 0.476 nan 8.230 nan 0.000 0.488 23 D N 0.538 120.940 120.400 0.003 0.000 2.172 23 D HA -0.168 4.472 4.640 0.000 0.000 0.196 23 D C 2.078 178.377 176.300 -0.002 0.000 0.999 23 D CA 1.316 55.347 54.000 0.052 0.000 0.856 23 D CB -0.422 40.457 40.800 0.132 0.000 0.934 23 D HN 0.599 nan 8.370 nan 0.000 0.453 24 Q N -1.226 118.522 119.800 -0.087 0.000 2.444 24 Q HA 0.199 4.539 4.340 0.000 0.000 0.206 24 Q C 1.061 177.015 176.000 -0.078 0.000 0.948 24 Q CA 0.509 56.264 55.803 -0.079 0.000 0.946 24 Q CB 0.624 29.276 28.738 -0.143 0.000 1.027 24 Q HN 0.372 nan 8.270 nan 0.000 0.513 25 G N -0.023 108.727 108.800 -0.085 0.000 2.176 25 G HA2 -0.207 3.753 3.960 0.000 0.000 0.232 25 G HA3 -0.207 3.753 3.960 0.000 0.000 0.232 25 G C 0.486 175.322 174.900 -0.107 0.000 0.986 25 G CA -0.047 45.008 45.100 -0.075 0.000 0.643 25 G HN 0.243 nan 8.290 nan 0.000 0.522 26 L N 0.309 121.439 121.223 -0.155 0.000 2.509 26 L HA 0.467 4.808 4.340 0.000 0.000 0.222 26 L C 1.472 178.214 176.870 -0.215 0.000 1.123 26 L CA -0.304 54.432 54.840 -0.173 0.000 0.856 26 L CB -0.974 40.969 42.059 -0.193 0.000 0.985 26 L HN 0.434 nan 8.230 nan 0.000 0.456 27 I N 1.297 121.708 120.570 -0.264 0.000 2.662 27 I HA 0.338 4.508 4.170 0.000 0.000 0.285 27 I C 1.463 177.429 176.117 -0.251 0.000 1.161 27 I CA 0.772 61.860 61.300 -0.353 0.000 1.415 27 I CB 0.253 38.008 38.000 -0.409 0.000 1.385 27 I HN 0.471 nan 8.210 nan 0.000 0.552 28 G N 3.555 112.156 108.800 -0.332 0.000 2.220 28 G HA2 -0.403 3.557 3.960 0.000 0.000 0.269 28 G HA3 -0.403 3.557 3.960 0.000 0.000 0.269 28 G C 0.834 175.734 174.900 0.001 0.000 0.977 28 G CA 1.177 46.249 45.100 -0.046 0.000 0.634 28 G HN 0.922 nan 8.290 nan 0.000 0.539 29 T N -4.097 110.422 114.554 -0.058 0.000 3.111 29 T HA 0.357 4.707 4.350 0.000 0.000 0.236 29 T C 1.643 176.307 174.700 -0.060 0.000 0.984 29 T CA 1.318 63.393 62.100 -0.042 0.000 1.195 29 T CB 0.262 69.103 68.868 -0.044 0.000 0.929 29 T HN 0.088 nan 8.240 nan 0.000 0.431 30 E N 0.540 120.685 120.200 -0.091 0.000 2.162 30 E HA 0.328 4.678 4.350 0.000 0.000 0.193 30 E C 0.307 176.834 176.600 -0.123 0.000 0.953 30 E CA 0.242 56.583 56.400 -0.100 0.000 0.849 30 E CB 0.410 30.046 29.700 -0.106 0.000 0.810 30 E HN 0.546 nan 8.360 nan 0.000 0.470 31 I N 1.469 121.945 120.570 -0.156 0.000 2.530 31 I HA 0.154 4.324 4.170 0.000 0.000 0.297 31 I C -0.384 175.629 176.117 -0.173 0.000 1.011 31 I CA -0.716 60.481 61.300 -0.172 0.000 1.107 31 I CB 1.835 39.707 38.000 -0.213 0.000 1.285 31 I HN -0.185 nan 8.210 nan 0.000 0.436 32 D N 6.093 126.430 120.400 -0.104 0.000 2.441 32 D HA 0.212 4.852 4.640 0.000 0.000 0.231 32 D C -0.842 175.444 176.300 -0.023 0.000 1.073 32 D CA -0.342 53.645 54.000 -0.022 0.000 0.850 32 D CB 1.647 42.504 40.800 0.095 0.000 1.062 32 D HN 0.070 nan 8.370 nan 0.000 0.524 33 V N 5.520 125.369 119.914 -0.108 0.000 2.370 33 V HA 0.008 4.128 4.120 0.000 0.000 0.257 33 V C 1.701 177.913 176.094 0.196 0.000 1.064 33 V CA -0.291 62.029 62.300 0.035 0.000 0.975 33 V CB 1.007 32.864 31.823 0.057 0.000 1.067 33 V HN 0.456 nan 8.190 nan 0.000 0.485 34 V N 4.344 124.343 119.914 0.141 0.000 2.323 34 V HA 0.087 4.207 4.120 0.000 0.000 0.244 34 V C 1.015 177.171 176.094 0.104 0.000 1.041 34 V CA 1.821 64.204 62.300 0.137 0.000 1.025 34 V CB -0.334 31.569 31.823 0.133 0.000 0.656 34 V HN 0.904 nan 8.190 nan 0.000 0.451 35 A N -0.571 122.318 122.820 0.115 0.000 2.606 35 A HA 0.721 5.041 4.320 0.000 0.000 0.293 35 A C -1.073 176.526 177.584 0.025 0.000 1.082 35 A CA -0.145 51.930 52.037 0.063 0.000 0.685 35 A CB 2.037 21.121 19.000 0.141 0.000 1.284 35 A HN 0.620 nan 8.150 nan 0.000 0.408 36 V N -1.016 118.807 119.914 -0.153 0.000 2.769 36 V HA 0.931 5.051 4.120 0.000 0.000 0.312 36 V C -0.715 175.299 176.094 -0.133 0.000 1.061 36 V CA -0.779 61.371 62.300 -0.250 0.000 0.931 36 V CB 1.309 32.626 31.823 -0.843 0.000 1.010 36 V HN 0.923 nan 8.190 nan 0.000 0.433 37 V N 3.252 123.211 119.914 0.076 0.000 2.638 37 V HA 0.751 4.871 4.120 0.000 0.000 0.306 37 V C -0.558 175.721 176.094 0.307 0.000 1.052 37 V CA -0.127 62.275 62.300 0.170 0.000 0.885 37 V CB 1.457 33.415 31.823 0.224 0.000 0.999 37 V HN 1.188 nan 8.190 nan 0.000 0.424 38 D N 2.475 123.087 120.400 0.353 0.000 2.738 38 D HA 0.236 4.876 4.640 0.000 0.000 0.308 38 D C 0.576 177.061 176.300 0.307 0.000 1.311 38 D CA -0.576 53.653 54.000 0.382 0.000 0.799 38 D CB 1.923 43.041 40.800 0.531 0.000 1.332 38 D HN 0.268 nan 8.370 nan 0.000 0.441 39 M N 0.101 119.833 119.600 0.220 0.000 2.144 39 M HA -0.068 4.412 4.480 0.000 0.000 0.260 39 M C 1.287 177.671 176.300 0.139 0.000 1.067 39 M CA 1.459 56.846 55.300 0.144 0.000 1.095 39 M CB -1.362 31.289 32.600 0.086 0.000 1.365 39 M HN 0.158 nan 8.290 nan 0.000 0.406 40 S N -0.249 115.561 115.700 0.184 0.000 2.681 40 S HA 0.410 4.880 4.470 0.000 0.000 0.299 40 S C 0.606 175.425 174.600 0.364 0.000 1.113 40 S CA -0.544 57.770 58.200 0.191 0.000 1.013 40 S CB 1.269 64.523 63.200 0.091 0.000 1.076 40 S HN 0.463 nan 8.310 nan 0.000 0.534 41 T N 0.149 114.859 114.554 0.260 0.000 3.308 41 T HA 0.330 4.680 4.350 0.000 0.000 0.270 41 T C -0.172 174.669 174.700 0.235 0.000 0.992 41 T CA -0.492 61.747 62.100 0.233 0.000 0.931 41 T CB -0.981 67.944 68.868 0.094 0.000 1.142 41 T HN 0.532 nan 8.240 nan 0.000 0.525 42 N N 0.775 119.687 118.700 0.353 0.000 2.558 42 N HA 0.501 5.241 4.740 0.000 0.000 0.233 42 N C 1.456 177.272 175.510 0.510 0.000 1.038 42 N CA -0.280 52.956 53.050 0.310 0.000 0.934 42 N CB 0.556 39.182 38.487 0.233 0.000 1.175 42 N HN 0.351 nan 8.380 nan 0.000 0.512 43 A N 3.183 126.206 122.820 0.338 0.000 2.019 43 A HA -0.157 4.163 4.320 0.000 0.000 0.219 43 A C 1.814 179.591 177.584 0.321 0.000 1.164 43 A CA 1.222 53.439 52.037 0.300 0.000 0.644 43 A CB -0.219 18.831 19.000 0.082 0.000 0.805 43 A HN 0.798 nan 8.150 nan 0.000 0.449 44 E N -1.716 118.644 120.200 0.266 0.000 2.077 44 E HA -0.215 4.135 4.350 0.000 0.000 0.193 44 E C 1.813 178.590 176.600 0.294 0.000 0.989 44 E CA 1.482 58.025 56.400 0.238 0.000 0.800 44 E CB -0.283 29.528 29.700 0.184 0.000 0.746 44 E HN 0.813 nan 8.360 nan 0.000 0.452 45 Y N 0.097 120.524 120.300 0.211 0.000 2.242 45 Y HA -0.191 4.360 4.550 0.000 0.000 0.291 45 Y C 1.678 177.690 175.900 0.187 0.000 1.137 45 Y CA 1.265 59.468 58.100 0.172 0.000 1.181 45 Y CB -0.198 38.291 38.460 0.048 0.000 0.989 45 Y HN -0.049 nan 8.280 nan 0.000 0.527 46 F N -0.099 119.935 119.950 0.140 0.000 2.134 46 F HA -0.156 4.371 4.527 0.000 0.000 0.299 46 F C 2.610 178.456 175.800 0.077 0.000 1.097 46 F CA 1.358 59.422 58.000 0.107 0.000 1.264 46 F CB -1.135 37.958 39.000 0.155 0.000 1.001 46 F HN 0.128 nan 8.300 nan 0.000 0.479 47 A N -0.603 122.392 122.820 0.292 0.000 1.883 47 A HA -0.283 4.038 4.320 0.000 0.000 0.217 47 A C 2.083 179.756 177.584 0.148 0.000 1.186 47 A CA 1.757 53.919 52.037 0.209 0.000 0.624 47 A CB -1.533 17.584 19.000 0.195 0.000 0.822 47 A HN 0.499 nan 8.150 nan 0.000 0.444 48 Y N 0.827 121.158 120.300 0.050 0.000 2.128 48 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 48 Y C 2.471 178.366 175.900 -0.009 0.000 1.154 48 Y CA 2.341 60.465 58.100 0.041 0.000 1.149 48 Y CB -0.548 37.890 38.460 -0.037 0.000 0.976 48 Y HN 0.465 nan 8.280 nan 0.000 0.505 49 Q N -0.670 118.926 119.800 -0.340 0.000 2.170 49 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 49 Q C 2.221 178.099 176.000 -0.204 0.000 0.976 49 Q CA 1.901 57.482 55.803 -0.370 0.000 0.858 49 Q CB -0.193 28.361 28.738 -0.307 0.000 0.907 49 Q HN 0.584 nan 8.270 nan 0.000 0.433 50 M N -0.070 119.495 119.600 -0.057 0.000 2.287 50 M HA -0.068 4.412 4.480 0.000 0.000 0.266 50 M C 1.910 178.164 176.300 -0.077 0.000 1.079 50 M CA 1.078 56.401 55.300 0.039 0.000 1.146 50 M CB 0.111 32.863 32.600 0.253 0.000 1.374 50 M HN -0.036 nan 8.290 nan 0.000 0.435 51 K N -0.296 120.002 120.400 -0.169 0.000 2.097 51 K HA -0.069 4.251 4.320 0.000 0.000 0.205 51 K C -0.179 176.043 176.600 -0.631 0.000 1.050 51 K CA 1.019 57.065 56.287 -0.402 0.000 0.938 51 K CB -0.131 32.082 32.500 -0.479 0.000 0.718 51 K HN 0.422 nan 8.250 nan 0.000 0.442 52 H N 0.031 118.967 119.070 -0.223 0.000 2.762 52 H HA 0.261 4.817 4.556 0.000 0.000 0.310 52 H C -1.509 173.704 175.328 -0.192 0.000 1.004 52 H CA -0.744 55.179 56.048 -0.209 0.000 1.267 52 H CB 1.365 30.970 29.762 -0.263 0.000 1.437 52 H HN -0.041 nan 8.280 nan 0.000 0.498 53 D N 1.230 121.620 120.400 -0.018 0.000 2.256 53 D HA 0.207 4.847 4.640 0.000 0.000 0.246 53 D C 0.767 177.067 176.300 -0.001 0.000 1.042 53 D CA -0.425 53.576 54.000 0.002 0.000 0.841 53 D CB 1.686 42.521 40.800 0.058 0.000 1.223 53 D HN 0.433 nan 8.370 nan 0.000 0.470 54 T N 1.459 116.009 114.554 -0.006 0.000 2.821 54 T HA -0.073 4.277 4.350 0.000 0.000 0.267 54 T C 1.511 176.166 174.700 -0.077 0.000 1.046 54 T CA 0.844 62.930 62.100 -0.023 0.000 1.139 54 T CB 0.138 69.003 68.868 -0.003 0.000 0.871 54 T HN 0.244 nan 8.240 nan 0.000 0.454 55 V N -0.360 119.478 119.914 -0.126 0.000 3.085 55 V HA 0.090 4.210 4.120 0.000 0.000 0.245 55 V C 1.697 177.512 176.094 -0.465 0.000 1.114 55 V CA 0.669 62.779 62.300 -0.317 0.000 1.108 55 V CB -0.100 31.476 31.823 -0.413 0.000 0.798 55 V HN 0.493 nan 8.190 nan 0.000 0.471 56 H N -0.101 118.905 119.070 -0.106 0.000 2.652 56 H HA 0.457 5.014 4.556 0.000 0.000 0.274 56 H C 1.243 176.478 175.328 -0.155 0.000 1.021 56 H CA 0.921 56.854 56.048 -0.192 0.000 1.187 56 H CB 0.997 30.660 29.762 -0.165 0.000 1.505 56 H HN 0.467 nan 8.280 nan 0.000 0.530 57 G N 1.608 110.391 108.800 -0.029 0.000 2.660 57 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 57 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 57 G C -0.519 174.347 174.900 -0.057 0.000 1.345 57 G CA -0.736 44.336 45.100 -0.046 0.000 0.877 57 G HN 0.296 nan 8.290 nan 0.000 0.549 58 R N 1.736 122.184 120.500 -0.087 0.000 2.438 58 R HA 0.558 4.898 4.340 0.000 0.000 0.287 58 R C -1.361 174.843 176.300 -0.160 0.000 1.077 58 R CA -0.514 55.491 56.100 -0.157 0.000 1.034 58 R CB 0.602 30.818 30.300 -0.141 0.000 0.993 58 R HN 0.582 nan 8.270 nan 0.000 0.459 59 P HA 0.150 nan 4.420 nan 0.000 0.278 59 P C -0.649 176.474 177.300 -0.294 0.000 1.258 59 P CA -0.458 62.447 63.100 -0.326 0.000 0.811 59 P CB 1.040 32.329 31.700 -0.686 0.000 1.063 60 K N 0.626 120.924 120.400 -0.170 0.000 2.116 60 K HA -0.018 4.303 4.320 0.000 0.000 0.203 60 K C 1.267 177.854 176.600 -0.021 0.000 1.052 60 K CA 1.021 57.272 56.287 -0.061 0.000 0.952 60 K CB -1.023 31.490 32.500 0.023 0.000 0.729 60 K HN 0.608 nan 8.250 nan 0.000 0.446 61 Y N 2.172 122.509 120.300 0.060 0.000 2.394 61 Y HA 0.151 4.701 4.550 0.000 0.000 0.351 61 Y C 0.552 176.494 175.900 0.071 0.000 1.272 61 Y CA -0.971 57.169 58.100 0.068 0.000 1.508 61 Y CB -0.469 38.049 38.460 0.098 0.000 1.369 61 Y HN -0.080 nan 8.280 nan 0.000 0.639 62 T N -0.573 114.194 114.554 0.356 0.000 2.885 62 T HA 0.745 5.095 4.350 0.000 0.000 0.285 62 T C -1.050 173.840 174.700 0.317 0.000 1.019 62 T CA -0.892 61.355 62.100 0.245 0.000 1.010 62 T CB 1.513 70.466 68.868 0.141 0.000 1.022 62 T HN 0.707 nan 8.240 nan 0.000 0.466 63 V N 1.415 121.477 119.914 0.247 0.000 2.638 63 V HA 0.585 4.705 4.120 0.000 0.000 0.306 63 V C -0.432 175.750 176.094 0.146 0.000 1.052 63 V CA -0.898 61.535 62.300 0.222 0.000 0.885 63 V CB 1.708 33.686 31.823 0.258 0.000 0.999 63 V HN 0.992 nan 8.190 nan 0.000 0.424 64 E N 2.002 122.273 120.200 0.119 0.000 2.299 64 E HA 0.829 5.179 4.350 0.000 0.000 0.265 64 E C -0.775 175.874 176.600 0.083 0.000 0.911 64 E CA -1.006 55.450 56.400 0.094 0.000 0.789 64 E CB 2.712 32.456 29.700 0.074 0.000 1.246 64 E HN 0.858 nan 8.360 nan 0.000 0.427 65 A N 1.693 124.562 122.820 0.082 0.000 2.375 65 A HA 0.519 4.839 4.320 0.000 0.000 0.291 65 A C -0.546 177.075 177.584 0.062 0.000 1.160 65 A CA -0.637 51.446 52.037 0.077 0.000 0.747 65 A CB 0.459 19.526 19.000 0.112 0.000 1.170 65 A HN 0.323 nan 8.150 nan 0.000 0.458 66 V N -0.001 119.938 119.914 0.041 0.000 2.919 66 V HA 0.668 4.788 4.120 0.000 0.000 0.316 66 V C -0.261 175.846 176.094 0.021 0.000 1.077 66 V CA -1.180 61.138 62.300 0.030 0.000 0.977 66 V CB 1.489 33.324 31.823 0.020 0.000 1.039 66 V HN 0.758 nan 8.190 nan 0.000 0.441 67 K N 1.388 121.800 120.400 0.019 0.000 2.098 67 K HA 0.388 4.708 4.320 0.000 0.000 0.257 67 K C 1.292 177.893 176.600 0.002 0.000 0.999 67 K CA 0.225 56.520 56.287 0.013 0.000 0.924 67 K CB 1.424 33.933 32.500 0.015 0.000 1.028 67 K HN 0.923 nan 8.250 nan 0.000 0.466 68 S N -0.219 115.478 115.700 -0.004 0.000 2.414 68 S HA -0.054 4.416 4.470 0.000 0.000 0.227 68 S C 0.387 174.983 174.600 -0.007 0.000 1.022 68 S CA 0.233 58.426 58.200 -0.011 0.000 0.958 68 S CB -0.095 63.095 63.200 -0.016 0.000 0.797 68 S HN 0.557 nan 8.310 nan 0.000 0.493 69 S N 0.530 116.228 115.700 -0.003 0.000 2.562 69 S HA 0.450 4.921 4.470 0.000 0.000 0.274 69 S C -2.854 171.748 174.600 0.003 0.000 1.160 69 S CA -1.187 57.012 58.200 -0.001 0.000 0.933 69 S CB 1.595 64.793 63.200 -0.002 0.000 1.100 69 S HN 0.003 nan 8.310 nan 0.000 0.468 70 P HA -0.137 nan 4.420 nan 0.000 0.228 70 P C 0.919 178.223 177.300 0.007 0.000 1.143 70 P CA 1.066 64.171 63.100 0.008 0.000 0.771 70 P CB -0.347 31.357 31.700 0.007 0.000 0.764 71 S N -0.924 114.778 115.700 0.005 0.000 2.489 71 S HA 0.020 4.490 4.470 0.000 0.000 0.228 71 S C 1.253 175.856 174.600 0.006 0.000 0.995 71 S CA 0.184 58.386 58.200 0.004 0.000 0.934 71 S CB -0.706 62.495 63.200 0.002 0.000 0.771 71 S HN 0.202 nan 8.310 nan 0.000 0.522 72 V N 1.522 121.440 119.914 0.007 0.000 2.686 72 V HA 0.411 4.531 4.120 0.000 0.000 0.295 72 V C 1.412 177.515 176.094 0.015 0.000 1.057 72 V CA -0.757 61.549 62.300 0.010 0.000 1.012 72 V CB 1.239 33.067 31.823 0.009 0.000 1.006 72 V HN 0.214 nan 8.190 nan 0.000 0.477 73 E N 2.899 123.109 120.200 0.016 0.000 2.208 73 E HA -0.021 4.329 4.350 0.000 0.000 0.193 73 E C 0.661 177.277 176.600 0.027 0.000 0.988 73 E CA 1.380 57.791 56.400 0.019 0.000 0.828 73 E CB -0.456 29.254 29.700 0.017 0.000 0.763 73 E HN 0.988 nan 8.360 nan 0.000 0.478 74 T N -1.816 112.759 114.554 0.034 0.000 2.916 74 T HA 0.723 5.073 4.350 0.000 0.000 0.305 74 T C -0.256 174.476 174.700 0.053 0.000 1.119 74 T CA -0.487 61.642 62.100 0.049 0.000 1.008 74 T CB 1.874 70.779 68.868 0.063 0.000 1.129 74 T HN 0.306 nan 8.240 nan 0.000 0.480 75 A N 2.331 125.189 122.820 0.063 0.000 2.591 75 A HA 0.301 4.621 4.320 0.000 0.000 0.244 75 A C 1.078 178.697 177.584 0.059 0.000 1.031 75 A CA 0.476 52.549 52.037 0.061 0.000 0.767 75 A CB -0.246 18.802 19.000 0.080 0.000 0.942 75 A HN 0.969 nan 8.150 nan 0.000 0.514 76 D N 1.078 121.492 120.400 0.023 0.000 2.525 76 D HA 0.147 4.787 4.640 0.000 0.000 0.231 76 D C -0.395 175.872 176.300 -0.056 0.000 1.216 76 D CA 0.104 54.101 54.000 -0.005 0.000 0.813 76 D CB -0.016 40.781 40.800 -0.005 0.000 1.108 76 D HN 0.224 nan 8.370 nan 0.000 0.524 77 V N 1.655 121.544 119.914 -0.041 0.000 2.540 77 V HA 0.351 4.471 4.120 0.000 0.000 0.302 77 V C -0.648 175.417 176.094 -0.048 0.000 1.035 77 V CA -0.857 61.407 62.300 -0.061 0.000 0.873 77 V CB 2.137 33.936 31.823 -0.040 0.000 0.992 77 V HN 0.032 nan 8.190 nan 0.000 0.428 78 L N 5.336 126.509 121.223 -0.084 0.000 2.325 78 L HA 0.626 4.966 4.340 0.000 0.000 0.279 78 L C -0.257 176.608 176.870 -0.010 0.000 1.054 78 L CA 0.071 54.876 54.840 -0.058 0.000 0.804 78 L CB 1.903 43.864 42.059 -0.164 0.000 1.200 78 L HN 0.454 nan 8.230 nan 0.000 0.436 79 V N 5.131 125.066 119.914 0.036 0.000 2.340 79 V HA 0.346 4.466 4.120 0.000 0.000 0.277 79 V C -0.500 175.657 176.094 0.105 0.000 1.017 79 V CA -0.694 61.641 62.300 0.059 0.000 0.820 79 V CB 1.585 33.435 31.823 0.045 0.000 1.028 79 V HN 0.407 nan 8.190 nan 0.000 0.436 80 V N 4.665 124.663 119.914 0.140 0.000 2.333 80 V HA 0.376 4.496 4.120 0.000 0.000 0.274 80 V C 0.842 177.016 176.094 0.133 0.000 1.028 80 V CA -0.400 61.992 62.300 0.154 0.000 0.851 80 V CB 0.595 32.517 31.823 0.165 0.000 1.000 80 V HN 1.066 nan 8.190 nan 0.000 0.456 81 N N 4.241 123.021 118.700 0.133 0.000 2.740 81 N HA -0.235 4.506 4.740 0.000 0.000 0.248 81 N C 1.181 176.747 175.510 0.093 0.000 1.062 81 N CA 0.337 53.449 53.050 0.103 0.000 0.704 81 N CB -0.750 37.782 38.487 0.074 0.000 0.968 81 N HN 1.284 nan 8.380 nan 0.000 0.547 82 G N -0.432 108.422 108.800 0.090 0.000 2.196 82 G HA2 -0.387 3.573 3.960 0.000 0.000 0.268 82 G HA3 -0.387 3.573 3.960 0.000 0.000 0.268 82 G C -0.016 174.929 174.900 0.076 0.000 0.975 82 G CA 1.081 46.223 45.100 0.069 0.000 0.648 82 G HN 0.825 nan 8.290 nan 0.000 0.538 83 H N 0.600 119.679 119.070 0.015 0.000 2.580 83 H HA 0.675 5.231 4.556 0.000 0.000 0.322 83 H C 0.691 176.027 175.328 0.014 0.000 1.082 83 H CA -0.479 55.574 56.048 0.007 0.000 1.383 83 H CB 0.465 30.225 29.762 -0.004 0.000 1.450 83 H HN 0.292 nan 8.280 nan 0.000 0.505 84 R N 4.812 125.100 120.500 -0.352 0.000 2.229 84 R HA 0.334 4.674 4.340 0.000 0.000 0.328 84 R C -0.813 175.411 176.300 -0.127 0.000 1.009 84 R CA -0.679 55.319 56.100 -0.169 0.000 0.864 84 R CB 0.826 31.032 30.300 -0.156 0.000 1.085 84 R HN 0.503 nan 8.270 nan 0.000 0.453 85 I N 2.101 122.681 120.570 0.016 0.000 2.493 85 I HA 0.285 4.455 4.170 0.000 0.000 0.298 85 I C 0.142 176.203 176.117 -0.092 0.000 0.998 85 I CA -0.463 60.844 61.300 0.012 0.000 1.137 85 I CB 1.613 39.608 38.000 -0.010 0.000 1.310 85 I HN 0.221 nan 8.210 nan 0.000 0.445 86 K N 3.668 124.012 120.400 -0.094 0.000 2.185 86 K HA 0.454 4.774 4.320 0.000 0.000 0.269 86 K C -1.263 175.218 176.600 -0.198 0.000 0.987 86 K CA -0.589 55.625 56.287 -0.121 0.000 0.865 86 K CB 1.286 33.744 32.500 -0.070 0.000 1.090 86 K HN 0.623 nan 8.250 nan 0.000 0.450 87 C N 4.290 123.446 119.300 -0.240 0.000 2.218 87 C HA 0.210 4.670 4.460 0.000 0.000 0.353 87 C C 0.542 175.435 174.990 -0.163 0.000 1.070 87 C CA -0.992 57.828 59.018 -0.329 0.000 1.497 87 C CB -1.177 26.327 27.740 -0.393 0.000 1.951 87 C HN 0.396 nan 8.230 nan 0.000 0.493 88 V N 3.764 123.599 119.914 -0.132 0.000 2.686 88 V HA 0.248 4.368 4.120 0.000 0.000 0.295 88 V C 0.360 176.441 176.094 -0.023 0.000 1.057 88 V CA -0.341 61.908 62.300 -0.085 0.000 1.012 88 V CB 1.378 33.126 31.823 -0.125 0.000 1.006 88 V HN 0.664 nan 8.190 nan 0.000 0.477 89 K N 3.504 123.895 120.400 -0.015 0.000 2.298 89 K HA 0.505 4.826 4.320 0.000 0.000 0.280 89 K C 0.108 176.730 176.600 0.038 0.000 1.032 89 K CA 0.045 56.352 56.287 0.033 0.000 0.958 89 K CB 0.845 33.357 32.500 0.020 0.000 0.978 89 K HN 0.849 nan 8.250 nan 0.000 0.472 90 A N 4.948 127.825 122.820 0.095 0.000 2.545 90 A HA 0.059 4.379 4.320 0.000 0.000 0.253 90 A C -0.439 177.204 177.584 0.099 0.000 1.074 90 A CA 0.159 52.272 52.037 0.127 0.000 0.760 90 A CB -0.129 18.964 19.000 0.154 0.000 1.005 90 A HN 0.625 nan 8.150 nan 0.000 0.506 91 Q N 1.828 121.690 119.800 0.103 0.000 2.282 91 Q HA 0.286 4.626 4.340 0.000 0.000 0.260 91 Q C 0.919 177.001 176.000 0.137 0.000 0.964 91 Q CA -0.525 55.319 55.803 0.067 0.000 0.880 91 Q CB 1.648 30.376 28.738 -0.016 0.000 1.286 91 Q HN 0.848 nan 8.270 nan 0.000 0.445 92 R N 0.924 121.497 120.500 0.122 0.000 2.096 92 R HA -0.090 4.250 4.340 0.000 0.000 0.235 92 R C 0.475 176.866 176.300 0.153 0.000 1.127 92 R CA 0.948 57.158 56.100 0.183 0.000 0.968 92 R CB 0.200 30.569 30.300 0.114 0.000 0.861 92 R HN 0.403 nan 8.270 nan 0.000 0.440 93 N N 0.051 118.747 118.700 -0.006 0.000 2.408 93 N HA 0.131 4.871 4.740 0.000 0.000 0.280 93 N C -2.155 173.190 175.510 -0.274 0.000 1.002 93 N CA -2.422 50.537 53.050 -0.151 0.000 0.907 93 N CB 1.786 40.219 38.487 -0.090 0.000 1.161 93 N HN -0.305 nan 8.380 nan 0.000 0.488 94 P HA -0.228 nan 4.420 nan 0.000 0.219 94 P C 0.635 177.814 177.300 -0.202 0.000 1.153 94 P CA 1.905 64.694 63.100 -0.519 0.000 0.865 94 P CB 0.219 31.343 31.700 -0.960 0.000 0.788 95 A N -0.571 122.144 122.820 -0.175 0.000 1.972 95 A HA -0.200 4.120 4.320 0.000 0.000 0.219 95 A C 1.926 179.460 177.584 -0.083 0.000 1.169 95 A CA 1.650 53.637 52.037 -0.083 0.000 0.635 95 A CB -1.231 17.723 19.000 -0.076 0.000 0.810 95 A HN 0.158 nan 8.150 nan 0.000 0.446 96 D N -0.319 120.020 120.400 -0.101 0.000 2.392 96 D HA 0.037 4.677 4.640 0.000 0.000 0.228 96 D C 0.008 176.213 176.300 -0.159 0.000 1.003 96 D CA 0.342 54.281 54.000 -0.102 0.000 0.917 96 D CB -0.039 40.716 40.800 -0.075 0.000 0.890 96 D HN 0.372 nan 8.370 nan 0.000 0.532 97 L N 2.370 123.453 121.223 -0.234 0.000 2.331 97 L HA 0.144 4.484 4.340 0.000 0.000 0.278 97 L C -1.557 174.987 176.870 -0.543 0.000 1.106 97 L CA -1.466 53.080 54.840 -0.490 0.000 0.824 97 L CB 1.115 42.761 42.059 -0.688 0.000 1.142 97 L HN -0.223 nan 8.230 nan 0.000 0.443 98 P HA -0.035 nan 4.420 nan 0.000 0.246 98 P C 0.588 177.769 177.300 -0.199 0.000 1.686 98 P CA 0.010 62.938 63.100 -0.288 0.000 0.867 98 P CB -0.183 31.393 31.700 -0.206 0.000 1.733 99 W N 0.897 122.208 121.300 0.019 0.000 2.318 99 W HA -0.146 4.514 4.660 0.000 0.000 0.313 99 W C 2.564 179.088 176.519 0.009 0.000 1.221 99 W CA 0.987 58.342 57.345 0.016 0.000 1.266 99 W CB -1.287 28.187 29.460 0.023 0.000 1.150 99 W HN 0.137 nan 8.180 nan 0.000 0.496 100 G N 0.405 109.349 108.800 0.239 0.000 2.418 100 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 100 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 100 G C 1.571 176.526 174.900 0.092 0.000 1.158 100 G CA 1.251 46.432 45.100 0.136 0.000 0.771 100 G HN 0.064 nan 8.290 nan 0.000 0.545 101 K N 0.637 121.074 120.400 0.062 0.000 2.025 101 K HA 0.056 4.376 4.320 0.000 0.000 0.207 101 K C 2.426 179.054 176.600 0.046 0.000 1.049 101 K CA 0.862 57.169 56.287 0.034 0.000 0.933 101 K CB -0.481 32.019 32.500 -0.001 0.000 0.714 101 K HN 0.377 nan 8.250 nan 0.000 0.438 102 L N -0.124 121.141 121.223 0.071 0.000 2.465 102 L HA 0.021 4.361 4.340 0.000 0.000 0.224 102 L C 1.272 178.204 176.870 0.104 0.000 1.145 102 L CA 0.748 55.638 54.840 0.083 0.000 0.834 102 L CB -0.295 41.831 42.059 0.111 0.000 0.944 102 L HN 0.562 nan 8.230 nan 0.000 0.451 103 G N -0.022 108.848 108.800 0.117 0.000 2.132 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.234 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.234 103 G C 0.140 175.109 174.900 0.114 0.000 0.989 103 G CA -0.047 45.112 45.100 0.098 0.000 0.676 103 G HN 0.090 nan 8.290 nan 0.000 0.522 104 V N 1.064 121.079 119.914 0.169 0.000 2.470 104 V HA 0.288 4.408 4.120 0.000 0.000 0.276 104 V C 0.990 177.111 176.094 0.046 0.000 1.040 104 V CA 0.447 62.825 62.300 0.128 0.000 1.008 104 V CB 1.334 33.301 31.823 0.241 0.000 0.990 104 V HN 0.278 nan 8.190 nan 0.000 0.477 105 D N 2.316 122.741 120.400 0.042 0.000 2.323 105 D HA 0.070 4.710 4.640 0.000 0.000 0.218 105 D C -0.053 176.087 176.300 -0.267 0.000 0.973 105 D CA 1.031 55.002 54.000 -0.048 0.000 0.890 105 D CB 0.304 41.150 40.800 0.076 0.000 1.011 105 D HN 0.552 nan 8.370 nan 0.000 0.499 106 Y N 0.798 121.001 120.300 -0.162 0.000 2.328 106 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 106 Y C -0.017 175.681 175.900 -0.336 0.000 0.966 106 Y CA -0.785 57.196 58.100 -0.199 0.000 1.136 106 Y CB 1.795 40.166 38.460 -0.148 0.000 1.170 106 Y HN -0.382 nan 8.280 nan 0.000 0.470 107 V N 5.735 125.435 119.914 -0.357 0.000 2.459 107 V HA 0.398 4.518 4.120 0.000 0.000 0.295 107 V C -0.080 175.800 176.094 -0.358 0.000 1.029 107 V CA -0.928 61.007 62.300 -0.609 0.000 0.874 107 V CB 1.648 32.783 31.823 -1.147 0.000 0.985 107 V HN 0.582 nan 8.190 nan 0.000 0.438 108 I N 3.847 124.267 120.570 -0.250 0.000 2.304 108 I HA 0.332 4.502 4.170 0.000 0.000 0.291 108 I C 0.043 176.138 176.117 -0.036 0.000 1.018 108 I CA -0.352 60.894 61.300 -0.091 0.000 1.260 108 I CB 1.325 39.313 38.000 -0.019 0.000 1.390 108 I HN 0.569 nan 8.210 nan 0.000 0.475 109 E N 5.389 125.602 120.200 0.022 0.000 2.044 109 E HA 0.234 4.584 4.350 0.000 0.000 0.282 109 E C 0.058 176.773 176.600 0.192 0.000 1.031 109 E CA -0.321 56.180 56.400 0.169 0.000 0.824 109 E CB 0.730 30.598 29.700 0.280 0.000 1.076 109 E HN 0.537 nan 8.360 nan 0.000 0.395 110 S N 1.246 117.073 115.700 0.212 0.000 3.021 110 S HA 0.033 4.503 4.470 0.000 0.000 0.252 110 S C 1.007 175.707 174.600 0.167 0.000 0.996 110 S CA 0.122 58.431 58.200 0.182 0.000 1.084 110 S CB -0.291 63.018 63.200 0.182 0.000 1.021 110 S HN 0.440 nan 8.310 nan 0.000 0.566 111 T N -2.079 112.577 114.554 0.169 0.000 2.978 111 T HA 0.413 4.764 4.350 0.000 0.000 0.262 111 T C 1.881 176.578 174.700 -0.005 0.000 1.063 111 T CA 1.217 63.371 62.100 0.089 0.000 1.140 111 T CB -0.627 68.269 68.868 0.047 0.000 0.886 111 T HN 1.442 nan 8.240 nan 0.000 0.470 112 G N 1.040 109.831 108.800 -0.016 0.000 2.195 112 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 112 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 112 G C 0.766 175.583 174.900 -0.138 0.000 0.984 112 G CA 0.337 45.413 45.100 -0.042 0.000 0.633 112 G HN 0.538 nan 8.290 nan 0.000 0.525 113 L N -0.944 120.067 121.223 -0.353 0.000 2.249 113 L HA 0.360 4.700 4.340 0.000 0.000 0.207 113 L C 1.141 177.723 176.870 -0.481 0.000 1.090 113 L CA 0.549 55.057 54.840 -0.553 0.000 0.802 113 L CB -0.084 41.378 42.059 -0.995 0.000 0.947 113 L HN 0.160 nan 8.230 nan 0.000 0.453 114 F N -0.044 119.956 119.950 0.082 0.000 2.883 114 F HA 0.166 4.693 4.527 0.000 0.000 0.312 114 F C 1.667 177.511 175.800 0.074 0.000 1.246 114 F CA -0.693 57.349 58.000 0.070 0.000 1.238 114 F CB -0.766 38.279 39.000 0.076 0.000 1.195 114 F HN -0.083 nan 8.300 nan 0.000 0.526 115 T N -4.320 110.322 114.554 0.147 0.000 3.118 115 T HA -0.066 4.284 4.350 0.000 0.000 0.260 115 T C 0.349 175.111 174.700 0.102 0.000 1.139 115 T CA 0.136 62.303 62.100 0.112 0.000 1.085 115 T CB -0.244 68.661 68.868 0.062 0.000 0.934 115 T HN 0.192 nan 8.240 nan 0.000 0.518 116 D N 1.228 121.697 120.400 0.115 0.000 2.280 116 D HA 0.298 4.938 4.640 0.000 0.000 0.243 116 D C 1.205 177.560 176.300 0.092 0.000 1.129 116 D CA -0.627 53.426 54.000 0.089 0.000 0.848 116 D CB 1.413 42.262 40.800 0.081 0.000 1.107 116 D HN 0.060 nan 8.370 nan 0.000 0.471 117 K N 3.254 123.700 120.400 0.076 0.000 2.242 117 K HA -0.214 4.106 4.320 0.000 0.000 0.206 117 K C 0.953 177.588 176.600 0.059 0.000 1.045 117 K CA 1.668 57.998 56.287 0.072 0.000 0.930 117 K CB -0.176 32.361 32.500 0.063 0.000 0.726 117 K HN 0.453 nan 8.250 nan 0.000 0.462 118 L N 0.768 122.021 121.223 0.049 0.000 2.095 118 L HA 0.041 4.381 4.340 0.000 0.000 0.204 118 L C 2.088 178.968 176.870 0.017 0.000 1.080 118 L CA 1.618 56.476 54.840 0.030 0.000 0.759 118 L CB -0.383 41.693 42.059 0.028 0.000 0.914 118 L HN 0.124 nan 8.230 nan 0.000 0.439 119 K N -0.342 120.080 120.400 0.038 0.000 2.228 119 K HA 0.084 4.404 4.320 0.000 0.000 0.202 119 K C 2.077 178.621 176.600 -0.093 0.000 1.051 119 K CA 1.009 57.298 56.287 0.005 0.000 0.960 119 K CB -0.199 32.375 32.500 0.123 0.000 0.743 119 K HN 0.241 nan 8.250 nan 0.000 0.458 120 A N 1.698 124.520 122.820 0.003 0.000 2.066 120 A HA -0.131 4.189 4.320 0.000 0.000 0.218 120 A C 1.763 179.335 177.584 -0.019 0.000 1.157 120 A CA 1.021 53.058 52.037 -0.000 0.000 0.670 120 A CB -0.225 18.868 19.000 0.154 0.000 0.804 120 A HN 0.256 nan 8.150 nan 0.000 0.453 121 E N -0.444 119.752 120.200 -0.006 0.000 2.265 121 E HA -0.119 4.231 4.350 0.000 0.000 0.196 121 E C 1.956 178.538 176.600 -0.031 0.000 0.996 121 E CA 0.517 56.920 56.400 0.006 0.000 0.832 121 E CB -0.290 29.411 29.700 0.003 0.000 0.756 121 E HN 0.646 nan 8.360 nan 0.000 0.491 122 G N 0.542 109.269 108.800 -0.122 0.000 2.499 122 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 122 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 122 G C 1.170 176.017 174.900 -0.087 0.000 1.109 122 G CA 0.734 45.744 45.100 -0.150 0.000 0.749 122 G HN 0.307 nan 8.290 nan 0.000 0.568 123 H N 0.475 119.578 119.070 0.054 0.000 2.326 123 H HA 0.045 4.601 4.556 0.000 0.000 0.301 123 H C 2.746 178.170 175.328 0.159 0.000 1.081 123 H CA 1.051 57.207 56.048 0.180 0.000 1.334 123 H CB -0.266 29.530 29.762 0.056 0.000 1.385 123 H HN 0.356 nan 8.280 nan 0.000 0.504 124 I N 0.838 121.511 120.570 0.172 0.000 2.208 124 I HA -0.263 3.908 4.170 0.000 0.000 0.245 124 I C 2.282 178.445 176.117 0.077 0.000 1.097 124 I CA 1.265 62.621 61.300 0.092 0.000 1.363 124 I CB -0.207 37.820 38.000 0.045 0.000 1.051 124 I HN 0.120 nan 8.210 nan 0.000 0.413 125 K N 0.754 121.186 120.400 0.054 0.000 2.209 125 K HA -0.108 4.212 4.320 0.000 0.000 0.204 125 K C 2.022 178.654 176.600 0.052 0.000 1.048 125 K CA 1.339 57.644 56.287 0.030 0.000 0.940 125 K CB -0.358 32.141 32.500 -0.001 0.000 0.729 125 K HN 0.455 nan 8.250 nan 0.000 0.451 126 G N -0.766 108.100 108.800 0.110 0.000 2.623 126 G HA2 0.098 4.058 3.960 0.000 0.000 0.214 126 G HA3 0.098 4.058 3.960 0.000 0.000 0.214 126 G C 0.816 175.815 174.900 0.165 0.000 1.138 126 G CA 0.544 45.714 45.100 0.118 0.000 0.794 126 G HN 0.421 nan 8.290 nan 0.000 0.535 127 G N -1.777 107.138 108.800 0.191 0.000 2.321 127 G HA2 0.281 4.241 3.960 0.000 0.000 0.174 127 G HA3 0.281 4.241 3.960 0.000 0.000 0.174 127 G C 0.263 175.253 174.900 0.150 0.000 1.008 127 G CA 0.073 45.266 45.100 0.155 0.000 0.739 127 G HN 1.004 nan 8.290 nan 0.000 0.502 128 A N 0.377 123.284 122.820 0.144 0.000 2.327 128 A HA 0.764 5.084 4.320 0.000 0.000 0.283 128 A C 1.163 178.711 177.584 -0.060 0.000 1.127 128 A CA 0.766 52.791 52.037 -0.020 0.000 0.810 128 A CB 1.021 19.926 19.000 -0.159 0.000 1.066 128 A HN 0.292 nan 8.150 nan 0.000 0.492 129 K N 0.556 120.860 120.400 -0.160 0.000 2.067 129 K HA 0.030 4.350 4.320 0.000 0.000 0.203 129 K C 0.074 176.575 176.600 -0.165 0.000 1.048 129 K CA 0.944 57.139 56.287 -0.153 0.000 0.954 129 K CB -0.015 32.339 32.500 -0.243 0.000 0.737 129 K HN 0.599 nan 8.250 nan 0.000 0.444 130 K N 0.772 120.944 120.400 -0.379 0.000 2.395 130 K HA 0.389 4.710 4.320 0.000 0.000 0.247 130 K C -1.198 175.292 176.600 -0.183 0.000 0.973 130 K CA -0.829 55.295 56.287 -0.273 0.000 0.828 130 K CB 2.546 34.763 32.500 -0.472 0.000 1.272 130 K HN -0.152 nan 8.250 nan 0.000 0.439 131 V N 1.384 121.271 119.914 -0.045 0.000 2.577 131 V HA 0.348 4.468 4.120 0.000 0.000 0.303 131 V C -0.616 175.489 176.094 0.018 0.000 1.042 131 V CA -1.024 61.263 62.300 -0.022 0.000 0.872 131 V CB 2.057 33.928 31.823 0.081 0.000 0.998 131 V HN 0.430 nan 8.190 nan 0.000 0.423 132 V N 5.872 125.785 119.914 -0.002 0.000 2.370 132 V HA 0.502 4.622 4.120 0.000 0.000 0.283 132 V C -0.072 176.052 176.094 0.050 0.000 1.023 132 V CA -0.432 61.876 62.300 0.014 0.000 0.857 132 V CB 1.708 33.522 31.823 -0.015 0.000 0.985 132 V HN 0.683 nan 8.190 nan 0.000 0.443 133 I N 4.118 124.734 120.570 0.077 0.000 2.315 133 I HA 0.212 4.383 4.170 0.000 0.000 0.291 133 I C 0.975 177.173 176.117 0.135 0.000 1.006 133 I CA -0.103 61.267 61.300 0.118 0.000 1.265 133 I CB 1.860 39.933 38.000 0.121 0.000 1.387 133 I HN 0.733 nan 8.210 nan 0.000 0.475 134 S N 5.063 120.868 115.700 0.175 0.000 3.122 134 S HA 0.622 5.092 4.470 0.000 0.000 0.249 134 S C 0.092 174.836 174.600 0.240 0.000 1.334 134 S CA -0.417 57.961 58.200 0.295 0.000 1.251 134 S CB -0.339 63.041 63.200 0.301 0.000 1.034 134 S HN 0.758 nan 8.310 nan 0.000 0.478 135 A N 0.673 123.602 122.820 0.182 0.000 2.544 135 A HA 0.711 5.031 4.320 0.000 0.000 0.291 135 A C -3.402 174.228 177.584 0.076 0.000 1.055 135 A CA -1.485 50.601 52.037 0.081 0.000 0.651 135 A CB 0.002 19.033 19.000 0.051 0.000 1.296 135 A HN 0.281 nan 8.150 nan 0.000 0.431 136 P HA 0.416 nan 4.420 nan 0.000 0.268 136 P C -0.579 176.743 177.300 0.037 0.000 1.205 136 P CA 0.514 63.633 63.100 0.031 0.000 0.771 136 P CB 0.948 32.654 31.700 0.010 0.000 0.858 137 A N 2.363 125.204 122.820 0.035 0.000 2.331 137 A HA 0.619 4.940 4.320 0.000 0.000 0.320 137 A C -0.028 177.575 177.584 0.032 0.000 1.138 137 A CA -0.354 51.709 52.037 0.043 0.000 0.790 137 A CB 0.769 19.799 19.000 0.050 0.000 1.206 137 A HN 0.505 nan 8.150 nan 0.000 0.470 138 S N 1.055 116.778 115.700 0.038 0.000 2.654 138 S HA 0.702 5.172 4.470 0.000 0.000 0.283 138 S C 0.844 175.466 174.600 0.037 0.000 1.180 138 S CA 0.100 58.319 58.200 0.032 0.000 1.021 138 S CB 1.338 64.556 63.200 0.030 0.000 1.018 138 S HN 2.557 nan 8.310 nan 0.000 0.532 139 G N -0.009 108.809 108.800 0.030 0.000 2.132 139 G HA2 0.238 4.199 3.960 0.000 0.000 0.234 139 G HA3 0.238 4.199 3.960 0.000 0.000 0.234 139 G C 0.990 175.911 174.900 0.034 0.000 0.989 139 G CA 0.385 45.505 45.100 0.032 0.000 0.676 139 G HN 2.334 nan 8.290 nan 0.000 0.522 140 G N -1.570 107.249 108.800 0.032 0.000 2.231 140 G HA2 0.307 4.267 3.960 0.000 0.000 0.206 140 G HA3 0.307 4.267 3.960 0.000 0.000 0.206 140 G C 0.979 175.903 174.900 0.039 0.000 0.996 140 G CA 1.073 46.195 45.100 0.036 0.000 0.645 140 G HN 2.227 nan 8.290 nan 0.000 0.498 141 A N 0.110 122.954 122.820 0.040 0.000 2.492 141 A HA 0.556 4.876 4.320 0.000 0.000 0.236 141 A C 0.598 178.178 177.584 -0.008 0.000 1.078 141 A CA 1.201 53.261 52.037 0.039 0.000 0.773 141 A CB 0.318 19.347 19.000 0.049 0.000 1.023 141 A HN 0.794 nan 8.150 nan 0.000 0.504 142 K N 0.812 121.183 120.400 -0.049 0.000 2.297 142 K HA 0.371 4.691 4.320 0.000 0.000 0.286 142 K C -0.619 175.919 176.600 -0.104 0.000 1.053 142 K CA 0.417 56.605 56.287 -0.165 0.000 0.940 142 K CB 0.374 32.621 32.500 -0.422 0.000 1.019 142 K HN 0.538 nan 8.250 nan 0.000 0.475 143 T N 5.818 120.314 114.554 -0.097 0.000 2.770 143 T HA 0.474 4.824 4.350 0.000 0.000 0.297 143 T C -0.194 174.447 174.700 -0.098 0.000 0.997 143 T CA -0.444 61.614 62.100 -0.069 0.000 0.949 143 T CB 0.046 68.889 68.868 -0.042 0.000 0.941 143 T HN 0.453 nan 8.240 nan 0.000 0.457 144 I N 3.139 123.646 120.570 -0.105 0.000 2.474 144 I HA 0.471 4.641 4.170 0.000 0.000 0.294 144 I C -0.555 175.479 176.117 -0.137 0.000 1.005 144 I CA -0.989 60.226 61.300 -0.141 0.000 1.113 144 I CB 2.062 39.961 38.000 -0.167 0.000 1.289 144 I HN 0.252 nan 8.210 nan 0.000 0.436 145 V N 6.754 126.579 119.914 -0.149 0.000 2.350 145 V HA 0.335 4.455 4.120 0.000 0.000 0.285 145 V C 0.279 176.270 176.094 -0.172 0.000 1.014 145 V CA -0.765 61.452 62.300 -0.138 0.000 0.831 145 V CB 1.390 33.148 31.823 -0.109 0.000 1.000 145 V HN 0.597 nan 8.190 nan 0.000 0.433 146 M N 3.381 122.875 119.600 -0.177 0.000 2.248 146 M HA 0.257 4.737 4.480 0.000 0.000 0.345 146 M C 1.438 177.663 176.300 -0.126 0.000 1.243 146 M CA 1.294 56.485 55.300 -0.182 0.000 1.090 146 M CB -0.268 32.229 32.600 -0.172 0.000 1.683 146 M HN 1.020 nan 8.290 nan 0.000 0.450 147 G N 2.433 111.166 108.800 -0.111 0.000 2.213 147 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 147 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 147 G C 0.458 175.290 174.900 -0.113 0.000 0.991 147 G CA 0.249 45.319 45.100 -0.050 0.000 0.629 147 G HN 0.542 nan 8.290 nan 0.000 0.517 148 V N 0.485 120.266 119.914 -0.222 0.000 3.058 148 V HA 0.273 4.393 4.120 0.000 0.000 0.233 148 V C 1.268 177.202 176.094 -0.267 0.000 1.255 148 V CA 1.510 63.546 62.300 -0.439 0.000 1.267 148 V CB 0.518 32.104 31.823 -0.393 0.000 1.049 148 V HN 0.716 nan 8.190 nan 0.000 0.486 149 N N 0.462 119.017 118.700 -0.241 0.000 2.381 149 N HA -0.032 4.708 4.740 0.000 0.000 0.257 149 N C 1.283 176.524 175.510 -0.448 0.000 1.409 149 N CA 0.086 52.913 53.050 -0.371 0.000 0.836 149 N CB 0.116 38.431 38.487 -0.286 0.000 1.384 149 N HN 0.467 nan 8.380 nan 0.000 0.490 150 Q N 1.370 120.960 119.800 -0.350 0.000 2.364 150 Q HA -0.207 4.134 4.340 0.000 0.000 0.209 150 Q C 1.046 176.864 176.000 -0.303 0.000 0.977 150 Q CA 1.720 57.258 55.803 -0.441 0.000 0.885 150 Q CB -1.065 27.219 28.738 -0.756 0.000 0.941 150 Q HN 0.782 nan 8.270 nan 0.000 0.464 151 H N 0.019 119.048 119.070 -0.068 0.000 2.462 151 H HA 0.136 4.692 4.556 0.000 0.000 0.292 151 H C 1.075 176.505 175.328 0.170 0.000 1.049 151 H CA 1.181 57.314 56.048 0.141 0.000 1.334 151 H CB -0.241 29.584 29.762 0.105 0.000 1.404 151 H HN 0.365 nan 8.280 nan 0.000 0.544 152 E N 0.147 120.182 120.200 -0.274 0.000 2.516 152 E HA -0.108 4.242 4.350 0.000 0.000 0.199 152 E C -0.357 176.349 176.600 0.177 0.000 1.069 152 E CA -0.096 56.287 56.400 -0.029 0.000 0.876 152 E CB -0.094 29.527 29.700 -0.132 0.000 0.843 152 E HN 0.508 nan 8.360 nan 0.000 0.530 153 Y N 2.039 122.408 120.300 0.115 0.000 2.578 153 Y HA -0.013 4.537 4.550 0.000 0.000 0.339 153 Y C -0.032 176.010 175.900 0.238 0.000 1.231 153 Y CA -0.458 57.806 58.100 0.273 0.000 1.461 153 Y CB 0.645 39.245 38.460 0.234 0.000 1.323 153 Y HN -0.188 nan 8.280 nan 0.000 0.590 154 S N 5.590 120.857 115.700 -0.723 0.000 2.677 154 S HA 0.405 4.875 4.470 0.000 0.000 0.283 154 S C -2.553 171.471 174.600 -0.961 0.000 1.159 154 S CA -1.349 56.410 58.200 -0.735 0.000 1.001 154 S CB 2.364 65.268 63.200 -0.493 0.000 1.032 154 S HN 0.461 nan 8.310 nan 0.000 0.487 155 P HA -0.060 nan 4.420 nan 0.000 0.218 155 P C 1.619 178.689 177.300 -0.384 0.000 1.148 155 P CA 1.770 64.604 63.100 -0.444 0.000 0.822 155 P CB 0.023 31.627 31.700 -0.160 0.000 0.784 156 A N -0.863 121.779 122.820 -0.297 0.000 1.877 156 A HA -0.149 4.172 4.320 0.000 0.000 0.216 156 A C 2.214 179.741 177.584 -0.095 0.000 1.186 156 A CA 2.340 54.283 52.037 -0.156 0.000 0.620 156 A CB -1.187 17.729 19.000 -0.139 0.000 0.822 156 A HN 0.186 nan 8.150 nan 0.000 0.443 157 S N -1.239 114.286 115.700 -0.291 0.000 2.452 157 S HA 0.090 4.560 4.470 0.000 0.000 0.225 157 S C 0.387 174.947 174.600 -0.067 0.000 1.057 157 S CA -0.099 57.966 58.200 -0.224 0.000 0.949 157 S CB -0.263 62.646 63.200 -0.485 0.000 0.836 157 S HN 0.732 nan 8.310 nan 0.000 0.518 158 H N 0.972 119.952 119.070 -0.149 0.000 2.761 158 H HA 0.344 4.900 4.556 0.000 0.000 0.284 158 H C 0.105 175.396 175.328 -0.061 0.000 1.105 158 H CA -0.223 55.814 56.048 -0.018 0.000 1.352 158 H CB 0.472 30.260 29.762 0.043 0.000 1.423 158 H HN 0.323 nan 8.280 nan 0.000 0.464 159 H N 1.213 120.412 119.070 0.214 0.000 3.058 159 H HA 0.216 4.772 4.556 0.000 0.000 0.258 159 H C -0.216 175.174 175.328 0.103 0.000 1.015 159 H CA 0.065 56.194 56.048 0.136 0.000 1.210 159 H CB 1.134 30.934 29.762 0.063 0.000 1.481 159 H HN 0.277 nan 8.280 nan 0.000 0.492 160 V N 2.307 122.357 119.914 0.226 0.000 2.419 160 V HA 0.315 4.435 4.120 0.000 0.000 0.287 160 V C -0.663 175.503 176.094 0.120 0.000 1.017 160 V CA -0.718 61.670 62.300 0.146 0.000 0.844 160 V CB 1.660 33.561 31.823 0.131 0.000 1.011 160 V HN -0.023 nan 8.190 nan 0.000 0.429 161 V N 3.241 123.209 119.914 0.089 0.000 2.850 161 V HA 0.797 4.917 4.120 0.000 0.000 0.315 161 V C 0.135 176.243 176.094 0.023 0.000 1.064 161 V CA -0.557 61.766 62.300 0.039 0.000 0.979 161 V CB 2.108 33.931 31.823 0.001 0.000 1.039 161 V HN 0.795 nan 8.190 nan 0.000 0.452 162 S N 1.259 116.960 115.700 0.001 0.000 2.547 162 S HA 0.353 4.823 4.470 0.000 0.000 0.281 162 S C -0.061 174.540 174.600 0.001 0.000 1.118 162 S CA -0.706 57.508 58.200 0.023 0.000 0.947 162 S CB 1.383 64.602 63.200 0.032 0.000 1.053 162 S HN 0.867 nan 8.310 nan 0.000 0.482 163 N N 3.083 121.803 118.700 0.033 0.000 2.327 163 N HA 0.346 5.086 4.740 0.000 0.000 0.231 163 N C 0.754 176.334 175.510 0.118 0.000 1.130 163 N CA 0.455 53.504 53.050 -0.002 0.000 0.845 163 N CB -0.138 38.284 38.487 -0.108 0.000 1.073 163 N HN 0.983 nan 8.380 nan 0.000 0.496 164 A N 0.434 123.320 122.820 0.110 0.000 5.949 164 A HA -0.248 4.072 4.320 0.000 0.000 0.275 164 A C 0.188 177.881 177.584 0.182 0.000 2.055 164 A CA 0.879 52.982 52.037 0.109 0.000 0.713 164 A CB -1.871 17.167 19.000 0.062 0.000 1.146 164 A HN 0.658 nan 8.150 nan 0.000 0.370 165 S N -1.860 113.903 115.700 0.104 0.000 2.689 165 S HA 0.554 5.024 4.470 0.000 0.000 0.306 165 S C 1.339 175.932 174.600 -0.011 0.000 1.104 165 S CA 0.163 58.339 58.200 -0.039 0.000 0.973 165 S CB 0.999 64.163 63.200 -0.060 0.000 1.121 165 S HN 2.311 nan 8.310 nan 0.000 0.523 166 C N 0.423 119.606 119.300 -0.195 0.000 2.393 166 C HA -0.061 4.399 4.460 0.000 0.000 0.276 166 C C 2.597 177.502 174.990 -0.141 0.000 1.215 166 C CA 1.395 60.422 59.018 0.015 0.000 1.743 166 C CB -2.403 25.442 27.740 0.175 0.000 2.044 166 C HN 0.928 nan 8.230 nan 0.000 0.464 167 T N 1.172 115.660 114.554 -0.111 0.000 2.929 167 T HA -0.117 4.233 4.350 0.000 0.000 0.271 167 T C 1.671 176.241 174.700 -0.218 0.000 1.085 167 T CA 2.095 64.030 62.100 -0.275 0.000 1.125 167 T CB -0.678 68.192 68.868 0.002 0.000 0.874 167 T HN 0.758 nan 8.240 nan 0.000 0.494 168 T N 2.393 116.884 114.554 -0.106 0.000 2.732 168 T HA -0.064 4.287 4.350 0.000 0.000 0.261 168 T C 2.008 176.657 174.700 -0.085 0.000 1.040 168 T CA 0.711 62.769 62.100 -0.070 0.000 1.145 168 T CB -0.353 68.501 68.868 -0.024 0.000 0.866 168 T HN 0.362 nan 8.240 nan 0.000 0.427 169 N N 0.659 119.326 118.700 -0.054 0.000 2.258 169 N HA -0.127 4.613 4.740 0.000 0.000 0.187 169 N C 2.100 177.546 175.510 -0.107 0.000 1.012 169 N CA 1.018 54.039 53.050 -0.047 0.000 0.870 169 N CB -0.401 38.109 38.487 0.038 0.000 0.977 169 N HN 0.415 nan 8.380 nan 0.000 0.434 170 C N 0.127 119.277 119.300 -0.250 0.000 2.522 170 C HA 0.099 4.559 4.460 0.000 0.000 0.280 170 C C 2.667 177.573 174.990 -0.139 0.000 1.303 170 C CA -0.019 58.842 59.018 -0.261 0.000 1.709 170 C CB -1.079 26.262 27.740 -0.665 0.000 2.071 170 C HN 0.341 nan 8.230 nan 0.000 0.492 171 L N 2.376 123.514 121.223 -0.141 0.000 2.005 171 L HA 0.134 4.475 4.340 0.000 0.000 0.207 171 L C 2.680 179.515 176.870 -0.058 0.000 1.072 171 L CA 2.680 57.473 54.840 -0.078 0.000 0.744 171 L CB -1.200 40.818 42.059 -0.069 0.000 0.895 171 L HN 0.381 nan 8.230 nan 0.000 0.433 172 A N 0.075 122.862 122.820 -0.055 0.000 1.892 172 A HA -0.145 4.175 4.320 0.000 0.000 0.218 172 A C 0.140 177.726 177.584 0.002 0.000 1.188 172 A CA 2.072 54.089 52.037 -0.034 0.000 0.631 172 A CB -2.148 16.823 19.000 -0.048 0.000 0.822 172 A HN 0.460 nan 8.150 nan 0.000 0.447 173 P HA -0.158 nan 4.420 nan 0.000 0.217 173 P C 1.266 178.591 177.300 0.041 0.000 1.148 173 P CA 0.938 64.069 63.100 0.052 0.000 0.828 173 P CB -0.066 31.649 31.700 0.025 0.000 0.783 174 I N -1.421 119.141 120.570 -0.013 0.000 2.286 174 I HA -0.126 4.045 4.170 0.000 0.000 0.245 174 I C 2.233 178.294 176.117 -0.093 0.000 1.104 174 I CA 1.363 62.623 61.300 -0.066 0.000 1.397 174 I CB -1.431 36.526 38.000 -0.070 0.000 1.072 174 I HN -0.119 nan 8.210 nan 0.000 0.417 175 V N 0.520 120.392 119.914 -0.070 0.000 2.358 175 V HA -0.284 3.836 4.120 0.000 0.000 0.246 175 V C 2.606 178.701 176.094 0.003 0.000 1.047 175 V CA 1.950 64.199 62.300 -0.085 0.000 1.035 175 V CB -0.993 30.793 31.823 -0.062 0.000 0.658 175 V HN 0.430 nan 8.190 nan 0.000 0.452 176 H N 0.848 119.899 119.070 -0.033 0.000 2.389 176 H HA -0.119 4.437 4.556 0.000 0.000 0.299 176 H C 2.043 177.408 175.328 0.061 0.000 1.081 176 H CA 2.123 58.181 56.048 0.017 0.000 1.345 176 H CB -0.165 29.620 29.762 0.038 0.000 1.393 176 H HN 0.329 nan 8.280 nan 0.000 0.520 177 V N -1.317 118.581 119.914 -0.027 0.000 2.871 177 V HA -0.039 4.081 4.120 0.000 0.000 0.256 177 V C 2.228 178.337 176.094 0.025 0.000 1.082 177 V CA 1.305 63.594 62.300 -0.018 0.000 1.105 177 V CB -0.692 31.126 31.823 -0.009 0.000 0.713 177 V HN 0.349 nan 8.190 nan 0.000 0.473 178 L N 1.581 122.812 121.223 0.014 0.000 2.156 178 L HA -0.068 4.272 4.340 0.000 0.000 0.208 178 L C 2.936 179.851 176.870 0.075 0.000 1.095 178 L CA 1.966 56.871 54.840 0.110 0.000 0.770 178 L CB -0.839 41.157 42.059 -0.104 0.000 0.914 178 L HN 0.618 nan 8.230 nan 0.000 0.439 179 T N -3.068 111.481 114.554 -0.009 0.000 2.770 179 T HA -0.174 4.176 4.350 0.000 0.000 0.258 179 T C 1.906 176.560 174.700 -0.077 0.000 1.039 179 T CA 0.605 62.690 62.100 -0.025 0.000 1.143 179 T CB -0.198 68.668 68.868 -0.004 0.000 0.866 179 T HN 0.095 nan 8.240 nan 0.000 0.428 180 K N 0.740 121.061 120.400 -0.130 0.000 2.209 180 K HA -0.075 4.245 4.320 0.000 0.000 0.204 180 K C 1.900 178.397 176.600 -0.171 0.000 1.048 180 K CA 1.113 57.292 56.287 -0.180 0.000 0.940 180 K CB 0.060 32.369 32.500 -0.318 0.000 0.729 180 K HN 0.309 nan 8.250 nan 0.000 0.451 181 E N 0.346 120.451 120.200 -0.158 0.000 2.479 181 E HA -0.008 4.343 4.350 0.000 0.000 0.193 181 E C -0.134 176.171 176.600 -0.492 0.000 1.049 181 E CA 0.086 56.325 56.400 -0.270 0.000 0.870 181 E CB 0.213 29.788 29.700 -0.209 0.000 0.944 181 E HN 0.273 nan 8.360 nan 0.000 0.492 182 N N -0.141 118.362 118.700 -0.327 0.000 2.818 182 N HA -0.179 4.561 4.740 0.000 0.000 0.250 182 N C 0.314 175.675 175.510 -0.248 0.000 1.108 182 N CA 0.511 53.409 53.050 -0.253 0.000 0.745 182 N CB -1.723 36.636 38.487 -0.215 0.000 1.104 182 N HN 0.152 nan 8.380 nan 0.000 0.557 183 F N 0.739 120.711 119.950 0.036 0.000 2.234 183 F HA 0.151 4.678 4.527 0.000 0.000 0.296 183 F C 2.049 177.928 175.800 0.132 0.000 1.089 183 F CA 1.244 59.304 58.000 0.100 0.000 1.343 183 F CB -0.344 38.737 39.000 0.135 0.000 1.040 183 F HN 0.227 nan 8.300 nan 0.000 0.498 184 G N 1.521 110.463 108.800 0.238 0.000 3.116 184 G HA2 -0.261 3.699 3.960 0.000 0.000 0.685 184 G HA3 -0.261 3.699 3.960 0.000 0.000 0.685 184 G C -0.404 174.619 174.900 0.205 0.000 1.327 184 G CA -0.176 45.014 45.100 0.152 0.000 1.107 184 G HN 0.661 nan 8.290 nan 0.000 0.591 185 I N -0.303 120.336 120.570 0.114 0.000 2.315 185 I HA 0.594 4.764 4.170 0.000 0.000 0.291 185 I C 0.935 177.133 176.117 0.135 0.000 1.006 185 I CA -0.627 60.783 61.300 0.183 0.000 1.265 185 I CB 1.604 39.623 38.000 0.032 0.000 1.387 185 I HN 0.783 nan 8.210 nan 0.000 0.475 186 E N 4.670 124.965 120.200 0.157 0.000 2.028 186 E HA -0.049 4.301 4.350 0.000 0.000 0.190 186 E C 0.111 176.757 176.600 0.077 0.000 0.984 186 E CA 1.512 57.971 56.400 0.098 0.000 0.800 186 E CB 0.306 30.059 29.700 0.089 0.000 0.758 186 E HN 0.878 nan 8.360 nan 0.000 0.448 187 T N -2.508 112.096 114.554 0.083 0.000 2.883 187 T HA 0.709 5.059 4.350 0.000 0.000 0.301 187 T C -0.306 174.439 174.700 0.076 0.000 1.158 187 T CA -0.533 61.603 62.100 0.060 0.000 1.007 187 T CB 1.964 70.856 68.868 0.040 0.000 1.186 187 T HN 0.156 nan 8.240 nan 0.000 0.499 188 G N 0.624 109.457 108.800 0.056 0.000 2.753 188 G HA2 0.582 4.542 3.960 0.000 0.000 0.295 188 G HA3 0.582 4.542 3.960 0.000 0.000 0.295 188 G C -2.080 172.841 174.900 0.036 0.000 1.437 188 G CA -0.645 44.495 45.100 0.066 0.000 1.094 188 G HN 0.669 nan 8.290 nan 0.000 0.540 189 L N 1.531 122.773 121.223 0.031 0.000 2.333 189 L HA 0.950 5.290 4.340 0.000 0.000 0.269 189 L C 0.046 176.940 176.870 0.040 0.000 1.010 189 L CA -0.978 53.880 54.840 0.030 0.000 0.818 189 L CB 1.978 44.056 42.059 0.031 0.000 1.306 189 L HN 0.821 nan 8.230 nan 0.000 0.430 190 M N 0.271 119.895 119.600 0.040 0.000 2.371 190 M HA 0.681 5.161 4.480 0.000 0.000 0.287 190 M C -1.248 175.088 176.300 0.060 0.000 1.149 190 M CA -0.269 55.060 55.300 0.049 0.000 0.929 190 M CB 2.033 34.654 32.600 0.035 0.000 1.683 190 M HN 0.323 nan 8.290 nan 0.000 0.470 191 T N 1.427 116.031 114.554 0.084 0.000 2.823 191 T HA 0.632 4.982 4.350 0.000 0.000 0.279 191 T C -0.714 174.059 174.700 0.121 0.000 0.998 191 T CA -0.593 61.581 62.100 0.125 0.000 0.994 191 T CB 1.625 70.612 68.868 0.198 0.000 0.960 191 T HN 0.774 nan 8.240 nan 0.000 0.448 192 T N 3.335 117.976 114.554 0.145 0.000 2.788 192 T HA 0.500 4.850 4.350 0.000 0.000 0.296 192 T C -0.270 174.551 174.700 0.203 0.000 1.009 192 T CA -0.709 61.499 62.100 0.180 0.000 0.949 192 T CB -0.454 68.574 68.868 0.267 0.000 0.946 192 T HN 0.308 nan 8.240 nan 0.000 0.453 193 I N 6.573 127.215 120.570 0.120 0.000 2.452 193 I HA 0.328 4.498 4.170 0.000 0.000 0.287 193 I C 0.600 176.774 176.117 0.096 0.000 1.079 193 I CA 0.008 61.377 61.300 0.116 0.000 1.387 193 I CB 0.303 38.296 38.000 -0.013 0.000 1.404 193 I HN 0.590 nan 8.210 nan 0.000 0.522 194 H N 4.871 123.963 119.070 0.036 0.000 2.806 194 H HA 0.435 4.992 4.556 0.000 0.000 0.367 194 H C -0.770 174.559 175.328 0.002 0.000 1.136 194 H CA -0.561 55.485 56.048 -0.003 0.000 1.178 194 H CB 1.954 31.747 29.762 0.052 0.000 1.718 194 H HN 0.512 nan 8.280 nan 0.000 0.540 195 S N 2.668 118.271 115.700 -0.162 0.000 2.579 195 S HA 0.079 4.549 4.470 0.000 0.000 0.275 195 S C -0.380 174.300 174.600 0.134 0.000 1.345 195 S CA -0.385 57.750 58.200 -0.109 0.000 1.031 195 S CB -0.070 62.961 63.200 -0.282 0.000 0.892 195 S HN 0.429 nan 8.310 nan 0.000 0.529 196 Y N 0.619 120.988 120.300 0.116 0.000 2.426 196 Y HA 0.483 5.033 4.550 0.000 0.000 0.344 196 Y C 0.894 176.861 175.900 0.112 0.000 1.256 196 Y CA -0.743 57.426 58.100 0.115 0.000 1.451 196 Y CB -0.411 38.093 38.460 0.073 0.000 1.342 196 Y HN 0.606 nan 8.280 nan 0.000 0.600 197 T N -2.061 112.698 114.554 0.343 0.000 2.762 197 T HA 0.681 5.031 4.350 0.000 0.000 0.272 197 T C 0.884 175.696 174.700 0.187 0.000 0.982 197 T CA -0.634 61.607 62.100 0.236 0.000 1.013 197 T CB 1.184 70.153 68.868 0.169 0.000 1.309 197 T HN 0.897 nan 8.240 nan 0.000 0.572 198 A N 0.304 123.204 122.820 0.132 0.000 2.168 198 A HA 0.121 4.441 4.320 0.000 0.000 0.215 198 A C 2.209 179.830 177.584 0.062 0.000 1.152 198 A CA 1.499 53.592 52.037 0.093 0.000 0.716 198 A CB -1.464 17.584 19.000 0.080 0.000 0.794 198 A HN 1.061 nan 8.150 nan 0.000 0.465 199 T N -2.847 111.743 114.554 0.060 0.000 3.113 199 T HA 0.118 4.469 4.350 0.000 0.000 0.256 199 T C 0.825 175.544 174.700 0.031 0.000 1.131 199 T CA 0.272 62.395 62.100 0.037 0.000 1.074 199 T CB -0.113 68.772 68.868 0.029 0.000 0.944 199 T HN 0.553 nan 8.240 nan 0.000 0.516 200 Q N 0.344 120.166 119.800 0.036 0.000 2.166 200 Q HA 0.620 4.960 4.340 0.000 0.000 0.226 200 Q C -0.991 174.994 176.000 -0.025 0.000 0.989 200 Q CA -0.946 54.864 55.803 0.011 0.000 0.966 200 Q CB 0.980 29.732 28.738 0.024 0.000 1.173 200 Q HN 0.061 nan 8.270 nan 0.000 0.509 201 K N -0.211 120.160 120.400 -0.049 0.000 2.259 201 K HA 0.200 4.520 4.320 0.000 0.000 0.252 201 K C 0.577 177.118 176.600 -0.100 0.000 0.936 201 K CA -0.194 56.057 56.287 -0.060 0.000 0.810 201 K CB 1.516 33.993 32.500 -0.039 0.000 1.143 201 K HN 0.694 nan 8.250 nan 0.000 0.427 202 T N -1.671 112.828 114.554 -0.092 0.000 2.708 202 T HA -0.073 4.277 4.350 0.000 0.000 0.266 202 T C 1.055 175.706 174.700 -0.081 0.000 1.037 202 T CA 1.172 63.209 62.100 -0.105 0.000 1.146 202 T CB -0.460 68.365 68.868 -0.071 0.000 0.865 202 T HN 0.339 nan 8.240 nan 0.000 0.435 203 V N -0.866 119.014 119.914 -0.056 0.000 3.113 203 V HA 0.630 4.750 4.120 0.000 0.000 0.316 203 V C -1.446 174.624 176.094 -0.040 0.000 1.125 203 V CA -1.671 60.603 62.300 -0.044 0.000 1.026 203 V CB 1.413 33.215 31.823 -0.034 0.000 1.080 203 V HN 0.078 nan 8.190 nan 0.000 0.444 204 D N 1.509 121.887 120.400 -0.036 0.000 2.434 204 D HA 0.520 5.161 4.640 0.000 0.000 0.252 204 D C 0.430 176.704 176.300 -0.043 0.000 1.185 204 D CA 1.501 55.478 54.000 -0.038 0.000 0.886 204 D CB 0.729 41.506 40.800 -0.039 0.000 1.148 204 D HN 1.119 nan 8.370 nan 0.000 0.483 205 G N 0.294 109.067 108.800 -0.045 0.000 2.870 205 G HA2 0.475 4.435 3.960 0.000 0.000 0.299 205 G HA3 0.475 4.435 3.960 0.000 0.000 0.299 205 G C -1.086 173.782 174.900 -0.054 0.000 1.324 205 G CA -0.769 44.303 45.100 -0.046 0.000 0.808 205 G HN 0.336 nan 8.290 nan 0.000 0.535 206 V N 1.105 120.992 119.914 -0.045 0.000 2.439 206 V HA 0.516 4.636 4.120 0.000 0.000 0.271 206 V C 0.395 176.479 176.094 -0.017 0.000 1.040 206 V CA 0.058 62.332 62.300 -0.044 0.000 1.002 206 V CB 0.685 32.488 31.823 -0.033 0.000 1.000 206 V HN 0.657 nan 8.190 nan 0.000 0.477 207 S N 4.890 120.585 115.700 -0.007 0.000 2.461 207 S HA 0.449 4.919 4.470 0.000 0.000 0.216 207 S C 0.535 175.206 174.600 0.119 0.000 1.201 207 S CA -0.616 57.612 58.200 0.046 0.000 1.171 207 S CB 0.612 63.845 63.200 0.056 0.000 1.169 207 S HN 0.579 nan 8.310 nan 0.000 0.456 208 L N 3.702 125.000 121.223 0.124 0.000 2.141 208 L HA 0.023 4.363 4.340 0.000 0.000 0.209 208 L C 2.356 179.397 176.870 0.286 0.000 1.094 208 L CA 1.116 56.090 54.840 0.223 0.000 0.763 208 L CB -0.158 41.983 42.059 0.137 0.000 0.908 208 L HN 0.520 nan 8.230 nan 0.000 0.437 209 K N -0.937 119.558 120.400 0.160 0.000 2.262 209 K HA 0.020 4.340 4.320 0.000 0.000 0.200 209 K C -0.034 176.607 176.600 0.068 0.000 1.049 209 K CA 0.451 56.788 56.287 0.084 0.000 0.979 209 K CB 0.151 32.677 32.500 0.043 0.000 0.773 209 K HN 0.106 nan 8.250 nan 0.000 0.474 210 D N -1.064 119.414 120.400 0.130 0.000 2.476 210 D HA 0.077 4.718 4.640 0.000 0.000 0.251 210 D C 0.082 176.531 176.300 0.247 0.000 1.291 210 D CA -0.573 53.497 54.000 0.117 0.000 0.939 210 D CB 0.499 41.329 40.800 0.051 0.000 1.221 210 D HN -0.145 nan 8.370 nan 0.000 0.567 211 W N 3.271 124.562 121.300 -0.015 0.000 2.363 211 W HA -0.031 4.629 4.660 0.000 0.000 0.296 211 W C 1.890 178.404 176.519 -0.009 0.000 1.212 211 W CA 0.559 57.898 57.345 -0.010 0.000 1.260 211 W CB -0.253 29.202 29.460 -0.009 0.000 1.131 211 W HN 0.483 nan 8.180 nan 0.000 0.530 212 R N -1.034 119.594 120.500 0.213 0.000 2.090 212 R HA 0.018 4.358 4.340 0.000 0.000 0.228 212 R C 2.344 178.691 176.300 0.077 0.000 1.110 212 R CA 1.347 57.517 56.100 0.117 0.000 0.973 212 R CB -1.410 28.939 30.300 0.081 0.000 0.869 212 R HN 0.204 nan 8.270 nan 0.000 0.440 213 G N 0.654 109.498 108.800 0.073 0.000 2.564 213 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 213 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 213 G C 1.190 176.112 174.900 0.037 0.000 1.124 213 G CA 0.765 45.894 45.100 0.049 0.000 0.764 213 G HN 0.461 nan 8.290 nan 0.000 0.550 214 G N -0.399 108.422 108.800 0.035 0.000 3.088 214 G HA2 0.137 4.097 3.960 0.000 0.000 0.217 214 G HA3 0.137 4.097 3.960 0.000 0.000 0.217 214 G C 0.808 175.703 174.900 -0.009 0.000 1.159 214 G CA -0.564 44.539 45.100 0.006 0.000 0.760 214 G HN 0.125 nan 8.290 nan 0.000 0.550 215 R N 0.994 121.497 120.500 0.004 0.000 2.543 215 R HA 0.360 4.700 4.340 0.000 0.000 0.277 215 R C 0.577 176.869 176.300 -0.014 0.000 1.074 215 R CA -0.316 55.783 56.100 -0.002 0.000 1.076 215 R CB 0.411 30.721 30.300 0.017 0.000 0.993 215 R HN 0.123 nan 8.270 nan 0.000 0.459 216 A N 2.210 125.015 122.820 -0.024 0.000 2.572 216 A HA 0.090 4.410 4.320 0.000 0.000 0.256 216 A C 1.354 178.910 177.584 -0.046 0.000 1.041 216 A CA 0.887 52.899 52.037 -0.042 0.000 0.790 216 A CB -0.099 18.882 19.000 -0.032 0.000 0.947 216 A HN 0.850 nan 8.150 nan 0.000 0.518 217 A N 3.080 125.839 122.820 -0.102 0.000 1.970 217 A HA 0.292 4.613 4.320 0.000 0.000 0.216 217 A C 1.998 179.525 177.584 -0.094 0.000 1.170 217 A CA 1.574 53.538 52.037 -0.122 0.000 0.645 217 A CB -0.297 18.542 19.000 -0.268 0.000 0.816 217 A HN 1.785 nan 8.150 nan 0.000 0.447 218 A N -1.289 121.439 122.820 -0.153 0.000 2.337 218 A HA 0.483 4.803 4.320 0.000 0.000 0.227 218 A C 1.081 178.689 177.584 0.040 0.000 1.259 218 A CA 0.832 52.853 52.037 -0.026 0.000 0.870 218 A CB -0.058 18.891 19.000 -0.085 0.000 0.927 218 A HN 0.785 nan 8.150 nan 0.000 0.497 219 V N -0.418 119.511 119.914 0.025 0.000 3.415 219 V HA 0.273 4.394 4.120 0.000 0.000 0.315 219 V C -1.016 175.101 176.094 0.038 0.000 1.516 219 V CA -0.193 62.126 62.300 0.031 0.000 1.122 219 V CB -0.085 31.745 31.823 0.011 0.000 0.988 219 V HN 0.506 nan 8.190 nan 0.000 0.474 220 N N 0.361 119.093 118.700 0.053 0.000 2.242 220 N HA 0.535 5.275 4.740 0.000 0.000 0.292 220 N C -1.048 174.518 175.510 0.094 0.000 1.125 220 N CA -0.367 52.721 53.050 0.063 0.000 0.783 220 N CB 2.750 41.271 38.487 0.056 0.000 1.558 220 N HN 0.105 nan 8.380 nan 0.000 0.472 221 I N 1.978 122.610 120.570 0.103 0.000 2.371 221 I HA 0.313 4.483 4.170 0.000 0.000 0.290 221 I C 0.061 176.291 176.117 0.187 0.000 1.028 221 I CA -0.178 61.213 61.300 0.152 0.000 1.345 221 I CB 0.692 38.765 38.000 0.121 0.000 1.407 221 I HN 0.261 nan 8.210 nan 0.000 0.501 222 I N 8.970 129.661 120.570 0.202 0.000 2.382 222 I HA 0.321 4.491 4.170 0.000 0.000 0.285 222 I C -2.317 173.861 176.117 0.101 0.000 1.007 222 I CA -2.049 59.335 61.300 0.139 0.000 1.142 222 I CB 1.520 39.579 38.000 0.098 0.000 1.289 222 I HN 0.240 nan 8.210 nan 0.000 0.453 223 P HA 0.182 nan 4.420 nan 0.000 0.271 223 P C -0.497 176.701 177.300 -0.170 0.000 1.216 223 P CA 0.063 63.003 63.100 -0.268 0.000 0.776 223 P CB 0.982 32.533 31.700 -0.247 0.000 0.881 224 S N 0.313 115.870 115.700 -0.237 0.000 2.680 224 S HA 0.633 5.103 4.470 0.000 0.000 0.276 224 S C -0.928 173.576 174.600 -0.160 0.000 1.189 224 S CA -0.715 57.399 58.200 -0.143 0.000 0.909 224 S CB 0.560 63.711 63.200 -0.082 0.000 1.227 224 S HN 0.451 nan 8.310 nan 0.000 0.501 225 T N -0.700 113.785 114.554 -0.114 0.000 2.925 225 T HA 0.724 5.074 4.350 0.000 0.000 0.285 225 T C -0.110 174.530 174.700 -0.100 0.000 1.021 225 T CA -0.458 61.580 62.100 -0.102 0.000 1.042 225 T CB 1.470 70.291 68.868 -0.078 0.000 1.037 225 T HN 0.867 nan 8.240 nan 0.000 0.481 226 T N -0.017 114.485 114.554 -0.086 0.000 2.945 226 T HA 0.575 4.926 4.350 0.000 0.000 0.286 226 T C 1.483 176.147 174.700 -0.059 0.000 1.025 226 T CA -0.044 62.008 62.100 -0.079 0.000 1.039 226 T CB 0.868 69.704 68.868 -0.052 0.000 1.068 226 T HN 0.830 nan 8.240 nan 0.000 0.497 227 G N 0.985 109.750 108.800 -0.059 0.000 2.623 227 G HA2 0.193 4.153 3.960 0.000 0.000 0.214 227 G HA3 0.193 4.153 3.960 0.000 0.000 0.214 227 G C 1.401 176.281 174.900 -0.033 0.000 1.138 227 G CA 0.569 45.643 45.100 -0.043 0.000 0.794 227 G HN 0.866 nan 8.290 nan 0.000 0.535 228 A N 0.647 123.447 122.820 -0.034 0.000 2.235 228 A HA 0.573 4.893 4.320 0.000 0.000 0.208 228 A C 2.503 180.071 177.584 -0.026 0.000 1.172 228 A CA 1.353 53.371 52.037 -0.031 0.000 0.786 228 A CB -0.263 18.714 19.000 -0.038 0.000 0.804 228 A HN 0.479 nan 8.150 nan 0.000 0.479 229 A N 0.652 123.456 122.820 -0.026 0.000 1.877 229 A HA -0.129 4.191 4.320 0.000 0.000 0.216 229 A C 2.086 179.659 177.584 -0.019 0.000 1.186 229 A CA 1.854 53.879 52.037 -0.022 0.000 0.620 229 A CB -0.299 18.685 19.000 -0.026 0.000 0.822 229 A HN 0.521 nan 8.150 nan 0.000 0.443 230 K N -0.423 119.965 120.400 -0.019 0.000 1.974 230 K HA 0.180 4.501 4.320 0.000 0.000 0.211 230 K C 2.315 178.905 176.600 -0.017 0.000 1.039 230 K CA 0.951 57.228 56.287 -0.016 0.000 0.947 230 K CB -0.509 31.982 32.500 -0.014 0.000 0.735 230 K HN 0.319 nan 8.250 nan 0.000 0.441 231 A N 1.223 124.032 122.820 -0.018 0.000 2.054 231 A HA -0.203 4.117 4.320 0.000 0.000 0.223 231 A C 2.323 179.892 177.584 -0.025 0.000 1.169 231 A CA 1.968 53.993 52.037 -0.019 0.000 0.655 231 A CB -1.002 17.988 19.000 -0.015 0.000 0.812 231 A HN 0.214 nan 8.150 nan 0.000 0.462 232 V N -0.319 119.579 119.914 -0.026 0.000 2.667 232 V HA -0.050 4.070 4.120 0.000 0.000 0.252 232 V C 2.302 178.383 176.094 -0.022 0.000 1.065 232 V CA 2.252 64.535 62.300 -0.028 0.000 1.083 232 V CB -0.666 31.139 31.823 -0.030 0.000 0.692 232 V HN 0.554 nan 8.190 nan 0.000 0.468 233 G N -0.939 107.851 108.800 -0.017 0.000 2.421 233 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 233 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 233 G C 1.546 176.438 174.900 -0.013 0.000 1.143 233 G CA 0.911 46.004 45.100 -0.011 0.000 0.784 233 G HN 0.452 nan 8.290 nan 0.000 0.541 234 M N 0.111 119.700 119.600 -0.019 0.000 2.132 234 M HA -0.043 4.437 4.480 0.000 0.000 0.263 234 M C 2.634 178.914 176.300 -0.034 0.000 1.065 234 M CA 1.024 56.310 55.300 -0.024 0.000 1.122 234 M CB -0.261 32.324 32.600 -0.026 0.000 1.365 234 M HN 0.120 nan 8.290 nan 0.000 0.411 235 V N 0.106 119.995 119.914 -0.042 0.000 2.488 235 V HA -0.066 4.054 4.120 0.000 0.000 0.246 235 V C 1.138 177.205 176.094 -0.045 0.000 1.046 235 V CA 1.088 63.352 62.300 -0.060 0.000 1.053 235 V CB -0.028 31.753 31.823 -0.069 0.000 0.679 235 V HN 0.330 nan 8.190 nan 0.000 0.458 236 I N 0.490 121.047 120.570 -0.022 0.000 2.464 236 I HA 0.246 4.416 4.170 0.000 0.000 0.277 236 I C -2.045 174.075 176.117 0.005 0.000 1.040 236 I CA -1.569 59.733 61.300 0.004 0.000 1.153 236 I CB 2.032 40.044 38.000 0.021 0.000 1.274 236 I HN 0.077 nan 8.210 nan 0.000 0.469 237 P HA -0.079 nan 4.420 nan 0.000 0.225 237 P C 1.165 178.472 177.300 0.011 0.000 1.148 237 P CA 0.980 64.084 63.100 0.007 0.000 0.779 237 P CB 0.248 31.953 31.700 0.009 0.000 0.780 238 S N -1.517 114.193 115.700 0.016 0.000 2.515 238 S HA -0.068 4.402 4.470 0.000 0.000 0.231 238 S C 1.538 176.146 174.600 0.015 0.000 0.987 238 S CA 1.514 59.724 58.200 0.017 0.000 0.936 238 S CB -1.070 62.143 63.200 0.021 0.000 0.766 238 S HN 0.359 nan 8.310 nan 0.000 0.528 239 T N -1.131 113.429 114.554 0.010 0.000 3.092 239 T HA 0.290 4.640 4.350 0.000 0.000 0.258 239 T C 0.174 174.877 174.700 0.004 0.000 1.031 239 T CA -0.437 61.666 62.100 0.006 0.000 0.925 239 T CB -0.204 68.662 68.868 -0.003 0.000 1.036 239 T HN 0.054 nan 8.240 nan 0.000 0.544 240 K N 1.702 122.105 120.400 0.005 0.000 2.436 240 K HA 0.363 4.683 4.320 0.000 0.000 0.282 240 K C 1.379 177.982 176.600 0.006 0.000 1.044 240 K CA 0.879 57.168 56.287 0.003 0.000 1.028 240 K CB -0.028 32.475 32.500 0.004 0.000 0.919 240 K HN 0.427 nan 8.250 nan 0.000 0.474 241 G N 3.040 111.842 108.800 0.004 0.000 2.175 241 G HA2 -0.354 3.607 3.960 0.000 0.000 0.265 241 G HA3 -0.354 3.607 3.960 0.000 0.000 0.265 241 G C 0.799 175.705 174.900 0.011 0.000 0.979 241 G CA 0.768 45.872 45.100 0.006 0.000 0.663 241 G HN 0.679 nan 8.290 nan 0.000 0.533 242 K N -1.264 119.144 120.400 0.012 0.000 2.284 242 K HA 0.371 4.691 4.320 0.000 0.000 0.198 242 K C 0.685 177.296 176.600 0.019 0.000 1.048 242 K CA 0.712 57.011 56.287 0.019 0.000 0.987 242 K CB 0.327 32.840 32.500 0.022 0.000 0.800 242 K HN 0.456 nan 8.250 nan 0.000 0.486 243 L N -0.281 120.949 121.223 0.011 0.000 2.408 243 L HA 0.473 4.814 4.340 0.000 0.000 0.268 243 L C -0.903 175.969 176.870 0.003 0.000 0.986 243 L CA -0.058 54.787 54.840 0.009 0.000 0.820 243 L CB 2.375 44.434 42.059 0.001 0.000 1.303 243 L HN -0.163 nan 8.230 nan 0.000 0.411 244 T N 2.219 116.776 114.554 0.005 0.000 2.816 244 T HA 0.944 5.294 4.350 0.000 0.000 0.299 244 T C -0.820 173.880 174.700 0.001 0.000 1.230 244 T CA -0.028 62.071 62.100 -0.001 0.000 1.007 244 T CB 1.535 70.401 68.868 -0.003 0.000 1.289 244 T HN 1.241 nan 8.240 nan 0.000 0.508 245 G N 1.152 109.947 108.800 -0.008 0.000 2.559 245 G HA2 0.585 4.545 3.960 0.000 0.000 0.291 245 G HA3 0.585 4.545 3.960 0.000 0.000 0.291 245 G C -1.024 173.857 174.900 -0.031 0.000 1.424 245 G CA -0.510 44.586 45.100 -0.006 0.000 0.786 245 G HN 0.949 nan 8.290 nan 0.000 0.485 246 M N -1.130 118.446 119.600 -0.041 0.000 2.840 246 M HA 0.903 5.383 4.480 0.000 0.000 0.283 246 M C -0.332 175.910 176.300 -0.097 0.000 1.136 246 M CA -0.973 54.264 55.300 -0.105 0.000 0.857 246 M CB 1.950 34.441 32.600 -0.180 0.000 1.644 246 M HN 0.741 nan 8.290 nan 0.000 0.520 247 S N -0.431 115.153 115.700 -0.194 0.000 2.548 247 S HA 0.716 5.186 4.470 0.000 0.000 0.276 247 S C -2.045 172.412 174.600 -0.238 0.000 1.129 247 S CA -0.620 57.510 58.200 -0.117 0.000 0.931 247 S CB 1.046 64.179 63.200 -0.112 0.000 1.068 247 S HN 0.531 nan 8.310 nan 0.000 0.480 248 F N 3.862 123.838 119.950 0.043 0.000 2.402 248 F HA 0.539 5.066 4.527 0.000 0.000 0.355 248 F C 0.827 176.672 175.800 0.075 0.000 1.123 248 F CA -0.716 57.313 58.000 0.048 0.000 1.021 248 F CB 1.435 40.458 39.000 0.039 0.000 1.160 248 F HN 0.323 nan 8.300 nan 0.000 0.451 249 R N 3.801 124.443 120.500 0.237 0.000 2.198 249 R HA 0.477 4.817 4.340 0.000 0.000 0.339 249 R C -0.629 175.803 176.300 0.220 0.000 1.020 249 R CA -0.474 55.757 56.100 0.219 0.000 0.864 249 R CB 1.250 31.654 30.300 0.172 0.000 1.105 249 R HN 0.524 nan 8.270 nan 0.000 0.463 250 V N 0.822 120.856 119.914 0.201 0.000 2.966 250 V HA 0.501 4.621 4.120 0.000 0.000 0.317 250 V C -2.233 173.977 176.094 0.192 0.000 1.070 250 V CA -2.615 59.781 62.300 0.160 0.000 1.008 250 V CB 1.806 33.690 31.823 0.101 0.000 1.070 250 V HN 0.456 nan 8.190 nan 0.000 0.457 251 P HA 0.188 nan 4.420 nan 0.000 0.237 251 P C -0.098 177.295 177.300 0.155 0.000 1.723 251 P CA 0.322 63.594 63.100 0.287 0.000 0.882 251 P CB -0.716 31.108 31.700 0.208 0.000 1.810 252 T N -3.637 110.865 114.554 -0.086 0.000 2.918 252 T HA 0.459 4.809 4.350 0.000 0.000 0.286 252 T C -2.217 172.015 174.700 -0.780 0.000 1.026 252 T CA -2.462 59.477 62.100 -0.270 0.000 1.031 252 T CB 2.296 71.073 68.868 -0.152 0.000 1.046 252 T HN -0.157 nan 8.240 nan 0.000 0.479 253 P HA 0.275 nan 4.420 nan 0.000 0.245 253 P C -0.362 176.710 177.300 -0.381 0.000 1.203 253 P CA 0.599 63.243 63.100 -0.760 0.000 0.792 253 P CB 0.231 31.720 31.700 -0.350 0.000 0.997 254 D N -1.639 118.589 120.400 -0.286 0.000 2.648 254 D HA 0.347 4.987 4.640 0.000 0.000 0.244 254 D C -1.336 174.860 176.300 -0.173 0.000 1.244 254 D CA -0.357 53.533 54.000 -0.183 0.000 0.772 254 D CB 1.558 42.281 40.800 -0.129 0.000 1.379 254 D HN -0.261 nan 8.370 nan 0.000 0.428 255 V N 0.218 120.031 119.914 -0.168 0.000 3.471 255 V HA 0.073 4.193 4.120 0.000 0.000 0.497 255 V C -0.486 175.412 176.094 -0.325 0.000 0.682 255 V CA 0.364 62.556 62.300 -0.181 0.000 2.046 255 V CB -0.958 30.858 31.823 -0.012 0.000 2.481 255 V HN 0.700 nan 8.190 nan 0.000 0.506 256 S N 1.028 116.399 115.700 -0.549 0.000 2.607 256 S HA 0.867 5.338 4.470 0.000 0.000 0.273 256 S C -0.797 173.407 174.600 -0.661 0.000 1.148 256 S CA -0.125 57.660 58.200 -0.692 0.000 0.833 256 S CB 2.425 64.928 63.200 -1.162 0.000 1.130 256 S HN 1.829 nan 8.310 nan 0.000 0.470 257 V N 1.839 121.451 119.914 -0.504 0.000 2.686 257 V HA 0.651 4.771 4.120 0.000 0.000 0.306 257 V C -0.845 175.140 176.094 -0.183 0.000 1.065 257 V CA -0.440 61.519 62.300 -0.569 0.000 0.894 257 V CB 1.664 32.704 31.823 -1.304 0.000 1.004 257 V HN 0.719 nan 8.190 nan 0.000 0.424 258 V N 5.056 124.964 119.914 -0.010 0.000 2.775 258 V HA 0.442 4.562 4.120 0.000 0.000 0.299 258 V C -0.172 175.892 176.094 -0.050 0.000 1.062 258 V CA 0.086 62.414 62.300 0.047 0.000 1.063 258 V CB 1.689 33.561 31.823 0.082 0.000 0.994 258 V HN 1.020 nan 8.190 nan 0.000 0.483 259 D N 3.355 123.756 120.400 0.001 0.000 2.364 259 D HA 0.264 4.904 4.640 0.000 0.000 0.251 259 D C -1.131 175.200 176.300 0.051 0.000 1.282 259 D CA -0.427 53.577 54.000 0.007 0.000 0.927 259 D CB 0.986 41.782 40.800 -0.006 0.000 1.267 259 D HN 0.289 nan 8.370 nan 0.000 0.531 260 L N 2.648 123.915 121.223 0.074 0.000 2.292 260 L HA 0.620 4.960 4.340 0.000 0.000 0.284 260 L C -0.556 176.409 176.870 0.159 0.000 1.065 260 L CA 0.244 55.149 54.840 0.108 0.000 0.806 260 L CB 1.457 43.579 42.059 0.104 0.000 1.175 260 L HN 0.283 nan 8.230 nan 0.000 0.431 261 T N 6.293 120.915 114.554 0.113 0.000 2.847 261 T HA 0.610 4.960 4.350 0.000 0.000 0.291 261 T C -0.641 174.047 174.700 -0.020 0.000 0.998 261 T CA -0.242 61.854 62.100 -0.007 0.000 0.967 261 T CB 0.466 69.283 68.868 -0.084 0.000 0.954 261 T HN 0.439 nan 8.240 nan 0.000 0.441 262 F N 0.250 120.045 119.950 -0.258 0.000 2.691 262 F HA 0.863 5.390 4.527 0.000 0.000 0.334 262 F C -0.607 174.995 175.800 -0.331 0.000 1.107 262 F CA -1.880 55.987 58.000 -0.221 0.000 0.991 262 F CB 1.522 40.478 39.000 -0.073 0.000 1.400 262 F HN 0.399 nan 8.300 nan 0.000 0.503 263 R N 1.095 121.505 120.500 -0.150 0.000 2.599 263 R HA 0.806 5.146 4.340 0.000 0.000 0.295 263 R C -1.094 175.255 176.300 0.082 0.000 0.963 263 R CA -0.908 55.060 56.100 -0.221 0.000 0.883 263 R CB 1.856 32.099 30.300 -0.095 0.000 1.171 263 R HN 1.109 nan 8.270 nan 0.000 0.450 264 A N 2.178 125.032 122.820 0.056 0.000 2.322 264 A HA 0.257 4.577 4.320 0.000 0.000 0.269 264 A C 0.827 178.520 177.584 0.181 0.000 1.094 264 A CA -0.358 51.843 52.037 0.274 0.000 0.807 264 A CB 1.115 20.333 19.000 0.363 0.000 1.047 264 A HN 0.877 nan 8.150 nan 0.000 0.487 265 T N 0.706 115.380 114.554 0.200 0.000 2.639 265 T HA -0.034 4.316 4.350 0.000 0.000 0.261 265 T C 1.101 175.871 174.700 0.117 0.000 1.053 265 T CA 1.801 63.980 62.100 0.131 0.000 1.158 265 T CB -0.173 68.765 68.868 0.116 0.000 0.863 265 T HN 0.825 nan 8.240 nan 0.000 0.413 266 R N 1.387 121.973 120.500 0.142 0.000 2.573 266 R HA 0.426 4.766 4.340 0.000 0.000 0.272 266 R C -1.002 175.393 176.300 0.159 0.000 1.009 266 R CA -0.813 55.359 56.100 0.121 0.000 1.059 266 R CB 0.623 30.981 30.300 0.096 0.000 1.112 266 R HN 0.048 nan 8.270 nan 0.000 0.517 267 D N 0.758 121.233 120.400 0.126 0.000 2.425 267 D HA 0.085 4.725 4.640 0.000 0.000 0.247 267 D C -0.226 176.191 176.300 0.195 0.000 1.147 267 D CA 0.710 54.795 54.000 0.142 0.000 0.879 267 D CB 1.733 42.589 40.800 0.094 0.000 1.179 267 D HN 0.557 nan 8.370 nan 0.000 0.456 268 T N -0.299 114.413 114.554 0.264 0.000 2.584 268 T HA 0.543 4.894 4.350 0.000 0.000 0.273 268 T C -1.303 173.555 174.700 0.263 0.000 0.978 268 T CA -0.290 61.981 62.100 0.285 0.000 1.159 268 T CB 1.061 70.178 68.868 0.417 0.000 1.556 268 T HN 0.470 nan 8.240 nan 0.000 0.472 269 S N -0.370 115.397 115.700 0.112 0.000 2.588 269 S HA 0.516 4.986 4.470 0.000 0.000 0.269 269 S C 0.301 174.652 174.600 -0.415 0.000 1.157 269 S CA -0.503 57.725 58.200 0.046 0.000 0.824 269 S CB 0.985 64.213 63.200 0.046 0.000 1.126 269 S HN 0.642 nan 8.310 nan 0.000 0.464 270 I N 1.196 121.511 120.570 -0.426 0.000 2.830 270 I HA 0.036 4.206 4.170 0.000 0.000 0.263 270 I C 2.087 178.035 176.117 -0.282 0.000 1.230 270 I CA 1.474 62.450 61.300 -0.540 0.000 1.480 270 I CB -0.668 37.173 38.000 -0.265 0.000 1.095 270 I HN 0.748 nan 8.210 nan 0.000 0.455 271 Q N 0.366 120.073 119.800 -0.155 0.000 2.079 271 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 271 Q C 2.145 178.086 176.000 -0.097 0.000 0.974 271 Q CA 1.674 57.426 55.803 -0.086 0.000 0.840 271 Q CB -0.287 28.433 28.738 -0.031 0.000 0.898 271 Q HN 0.525 nan 8.270 nan 0.000 0.430 272 E N -0.026 120.114 120.200 -0.101 0.000 2.110 272 E HA -0.168 4.182 4.350 0.000 0.000 0.193 272 E C 1.878 178.393 176.600 -0.141 0.000 0.988 272 E CA 0.988 57.377 56.400 -0.018 0.000 0.804 272 E CB -0.112 29.672 29.700 0.140 0.000 0.745 272 E HN 0.379 nan 8.360 nan 0.000 0.458 273 I N 0.906 121.159 120.570 -0.529 0.000 2.202 273 I HA -0.237 3.933 4.170 0.000 0.000 0.242 273 I C 2.301 178.177 176.117 -0.402 0.000 1.091 273 I CA 1.251 62.083 61.300 -0.779 0.000 1.368 273 I CB -0.192 37.290 38.000 -0.863 0.000 1.058 273 I HN 0.042 nan 8.210 nan 0.000 0.410 274 D N 1.040 121.283 120.400 -0.261 0.000 2.117 274 D HA -0.195 4.445 4.640 0.000 0.000 0.197 274 D C 2.151 178.361 176.300 -0.151 0.000 0.987 274 D CA 1.499 55.422 54.000 -0.129 0.000 0.829 274 D CB 0.129 40.937 40.800 0.012 0.000 0.961 274 D HN 0.150 nan 8.370 nan 0.000 0.460 275 K N -0.035 120.299 120.400 -0.111 0.000 2.002 275 K HA -0.085 4.235 4.320 0.000 0.000 0.209 275 K C 2.256 178.807 176.600 -0.082 0.000 1.048 275 K CA 1.254 57.490 56.287 -0.084 0.000 0.930 275 K CB -0.268 32.219 32.500 -0.022 0.000 0.714 275 K HN 0.144 nan 8.250 nan 0.000 0.438 276 A N 1.240 124.055 122.820 -0.010 0.000 2.019 276 A HA -0.128 4.192 4.320 0.000 0.000 0.219 276 A C 2.065 179.605 177.584 -0.073 0.000 1.164 276 A CA 1.279 53.344 52.037 0.046 0.000 0.644 276 A CB -0.595 18.582 19.000 0.295 0.000 0.805 276 A HN 0.210 nan 8.150 nan 0.000 0.449 277 I N -1.086 119.357 120.570 -0.212 0.000 2.406 277 I HA -0.186 3.984 4.170 0.000 0.000 0.249 277 I C 2.398 178.345 176.117 -0.283 0.000 1.122 277 I CA 1.166 62.271 61.300 -0.325 0.000 1.431 277 I CB -0.248 37.335 38.000 -0.696 0.000 1.087 277 I HN 0.242 nan 8.210 nan 0.000 0.424 278 K N 1.046 121.237 120.400 -0.347 0.000 2.025 278 K HA -0.201 4.119 4.320 0.000 0.000 0.207 278 K C 2.206 178.660 176.600 -0.243 0.000 1.049 278 K CA 1.240 57.206 56.287 -0.535 0.000 0.933 278 K CB -0.128 31.904 32.500 -0.780 0.000 0.714 278 K HN 0.141 nan 8.250 nan 0.000 0.438 279 K N 0.959 121.262 120.400 -0.162 0.000 2.009 279 K HA -0.185 4.135 4.320 0.000 0.000 0.210 279 K C 2.109 178.654 176.600 -0.093 0.000 1.049 279 K CA 1.583 57.828 56.287 -0.069 0.000 0.929 279 K CB -0.175 32.311 32.500 -0.023 0.000 0.714 279 K HN 0.140 nan 8.250 nan 0.000 0.440 280 A N 0.882 123.584 122.820 -0.197 0.000 1.972 280 A HA -0.093 4.227 4.320 0.000 0.000 0.219 280 A C 2.268 179.635 177.584 -0.362 0.000 1.169 280 A CA 1.863 53.596 52.037 -0.507 0.000 0.635 280 A CB -0.632 18.016 19.000 -0.587 0.000 0.810 280 A HN 0.519 nan 8.150 nan 0.000 0.446 281 A N -0.934 121.806 122.820 -0.133 0.000 1.969 281 A HA -0.144 4.176 4.320 0.000 0.000 0.218 281 A C 2.067 179.690 177.584 0.066 0.000 1.169 281 A CA 1.499 53.553 52.037 0.028 0.000 0.635 281 A CB -0.364 18.795 19.000 0.265 0.000 0.810 281 A HN 0.658 nan 8.150 nan 0.000 0.445 282 Q N -0.898 118.940 119.800 0.062 0.000 2.302 282 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 282 Q C 1.860 177.886 176.000 0.045 0.000 0.936 282 Q CA 1.369 57.219 55.803 0.078 0.000 0.886 282 Q CB 0.131 28.929 28.738 0.101 0.000 0.986 282 Q HN 0.878 nan 8.270 nan 0.000 0.487 283 T N -1.904 112.657 114.554 0.011 0.000 2.947 283 T HA -0.052 4.298 4.350 0.000 0.000 0.180 283 T C 1.539 176.289 174.700 0.083 0.000 0.750 283 T CA 0.178 62.320 62.100 0.070 0.000 1.687 283 T CB -0.969 67.981 68.868 0.137 0.000 2.488 283 T HN 0.268 nan 8.240 nan 0.000 0.417 284 Y N 0.571 120.893 120.300 0.036 0.000 2.561 284 Y HA 0.456 5.006 4.550 0.000 0.000 0.291 284 Y C 1.853 177.791 175.900 0.063 0.000 1.141 284 Y CA 0.006 58.133 58.100 0.044 0.000 1.303 284 Y CB -0.578 37.904 38.460 0.036 0.000 1.015 284 Y HN 0.063 nan 8.280 nan 0.000 0.547 285 M N 0.696 120.164 119.600 -0.220 0.000 2.333 285 M HA 0.169 4.649 4.480 0.000 0.000 0.257 285 M C 0.306 176.589 176.300 -0.029 0.000 1.078 285 M CA -0.309 54.927 55.300 -0.106 0.000 1.005 285 M CB -0.337 32.138 32.600 -0.209 0.000 1.444 285 M HN 0.120 nan 8.290 nan 0.000 0.496 286 K N 0.995 121.388 120.400 -0.012 0.000 2.504 286 K HA 0.145 4.466 4.320 0.000 0.000 0.278 286 K C 1.186 177.807 176.600 0.034 0.000 1.025 286 K CA 1.350 57.652 56.287 0.024 0.000 1.093 286 K CB 0.215 32.737 32.500 0.036 0.000 0.873 286 K HN 0.513 nan 8.250 nan 0.000 0.483 287 G N 3.792 112.616 108.800 0.039 0.000 2.358 287 G HA2 -0.250 3.710 3.960 0.000 0.000 0.224 287 G HA3 -0.250 3.710 3.960 0.000 0.000 0.224 287 G C 0.679 175.603 174.900 0.039 0.000 1.073 287 G CA 0.160 45.283 45.100 0.038 0.000 0.635 287 G HN 0.520 nan 8.290 nan 0.000 0.509 288 I N 0.661 121.251 120.570 0.033 0.000 2.499 288 I HA 0.399 4.569 4.170 0.000 0.000 0.243 288 I C 1.542 177.688 176.117 0.048 0.000 1.085 288 I CA 0.535 61.852 61.300 0.030 0.000 1.422 288 I CB -0.892 37.116 38.000 0.015 0.000 1.165 288 I HN 0.234 nan 8.210 nan 0.000 0.440 289 L N 0.745 121.995 121.223 0.045 0.000 2.307 289 L HA 0.604 4.944 4.340 0.000 0.000 0.282 289 L C 0.000 176.937 176.870 0.111 0.000 1.051 289 L CA -0.228 54.654 54.840 0.071 0.000 0.804 289 L CB 1.587 43.662 42.059 0.025 0.000 1.197 289 L HN 0.176 nan 8.230 nan 0.000 0.431 290 G N 2.555 111.459 108.800 0.173 0.000 2.730 290 G HA2 0.675 4.635 3.960 0.000 0.000 0.289 290 G HA3 0.675 4.635 3.960 0.000 0.000 0.289 290 G C -1.627 173.490 174.900 0.361 0.000 1.341 290 G CA -0.506 44.717 45.100 0.206 0.000 0.932 290 G HN 0.571 nan 8.290 nan 0.000 0.481 291 F N -1.798 118.251 119.950 0.164 0.000 2.692 291 F HA 0.887 5.414 4.527 0.000 0.000 0.320 291 F C -0.781 175.097 175.800 0.131 0.000 1.123 291 F CA -1.201 56.923 58.000 0.207 0.000 0.961 291 F CB 2.098 41.268 39.000 0.284 0.000 1.383 291 F HN 0.676 nan 8.300 nan 0.000 0.483 292 T N 0.273 114.954 114.554 0.211 0.000 3.105 292 T HA 0.264 4.614 4.350 0.000 0.000 0.321 292 T C -0.942 173.838 174.700 0.134 0.000 1.135 292 T CA -0.461 61.655 62.100 0.026 0.000 1.053 292 T CB 1.327 70.221 68.868 0.045 0.000 1.133 292 T HN 0.758 nan 8.240 nan 0.000 0.463 293 D N 2.661 123.110 120.400 0.082 0.000 2.339 293 D HA 0.166 4.806 4.640 0.000 0.000 0.217 293 D C 0.472 176.790 176.300 0.030 0.000 1.050 293 D CA 0.389 54.447 54.000 0.098 0.000 0.856 293 D CB 0.785 41.659 40.800 0.124 0.000 0.922 293 D HN 0.632 nan 8.370 nan 0.000 0.518 294 E N 0.676 120.870 120.200 -0.009 0.000 2.250 294 E HA 0.168 4.518 4.350 0.000 0.000 0.265 294 E C 0.089 176.676 176.600 -0.021 0.000 1.033 294 E CA -0.562 55.817 56.400 -0.035 0.000 0.888 294 E CB 1.210 30.858 29.700 -0.088 0.000 1.151 294 E HN -0.096 nan 8.360 nan 0.000 0.412 295 E N 1.821 122.003 120.200 -0.030 0.000 2.346 295 E HA 0.103 4.453 4.350 0.000 0.000 0.317 295 E C -0.321 176.247 176.600 -0.053 0.000 1.404 295 E CA 0.076 56.468 56.400 -0.013 0.000 1.534 295 E CB -0.442 29.250 29.700 -0.014 0.000 1.309 295 E HN 0.275 nan 8.360 nan 0.000 0.499 296 L N 1.074 122.249 121.223 -0.081 0.000 2.395 296 L HA 0.288 4.628 4.340 0.000 0.000 0.269 296 L C 0.789 177.572 176.870 -0.145 0.000 1.133 296 L CA -0.674 54.039 54.840 -0.213 0.000 0.812 296 L CB 0.840 42.639 42.059 -0.433 0.000 1.125 296 L HN 0.028 nan 8.230 nan 0.000 0.452 297 V N -1.193 118.595 119.914 -0.209 0.000 3.284 297 V HA 0.396 4.516 4.120 0.000 0.000 0.309 297 V C 1.106 177.035 176.094 -0.276 0.000 1.190 297 V CA 0.025 62.248 62.300 -0.127 0.000 1.038 297 V CB 1.424 33.227 31.823 -0.034 0.000 1.198 297 V HN 0.889 nan 8.190 nan 0.000 0.465 298 S N 0.580 116.197 115.700 -0.138 0.000 2.383 298 S HA -0.121 4.349 4.470 0.000 0.000 0.229 298 S C 1.769 176.345 174.600 -0.040 0.000 1.030 298 S CA 1.753 59.922 58.200 -0.052 0.000 1.002 298 S CB -0.913 62.396 63.200 0.181 0.000 0.829 298 S HN 1.753 nan 8.310 nan 0.000 0.467 299 A N 1.168 123.917 122.820 -0.120 0.000 2.239 299 A HA 0.087 4.407 4.320 0.000 0.000 0.209 299 A C 1.375 178.809 177.584 -0.249 0.000 1.171 299 A CA 0.940 52.885 52.037 -0.153 0.000 0.768 299 A CB -0.393 18.523 19.000 -0.141 0.000 0.790 299 A HN 0.593 nan 8.150 nan 0.000 0.478 300 D N -1.160 118.990 120.400 -0.417 0.000 2.349 300 D HA 0.080 4.720 4.640 0.000 0.000 0.224 300 D C 0.131 175.902 176.300 -0.882 0.000 1.029 300 D CA 0.521 54.124 54.000 -0.663 0.000 0.879 300 D CB -0.045 40.236 40.800 -0.865 0.000 0.906 300 D HN 0.572 nan 8.370 nan 0.000 0.528 301 F N 0.085 119.861 119.950 -0.290 0.000 2.706 301 F HA 0.295 4.823 4.527 0.001 0.000 0.313 301 F C 1.050 176.747 175.800 -0.172 0.000 1.096 301 F CA -0.567 57.301 58.000 -0.220 0.000 1.219 301 F CB 0.380 39.251 39.000 -0.216 0.000 1.051 301 F HN -0.236 nan 8.300 nan 0.000 0.568 302 I N 1.876 122.397 120.570 -0.083 0.000 2.710 302 I HA -0.113 4.057 4.170 0.000 0.000 0.286 302 I C 0.480 176.438 176.117 -0.265 0.000 1.181 302 I CA 0.448 61.650 61.300 -0.163 0.000 1.430 302 I CB 0.086 37.940 38.000 -0.245 0.000 1.367 302 I HN 0.291 nan 8.210 nan 0.000 0.577 303 N N 2.188 120.628 118.700 -0.433 0.000 2.863 303 N HA -0.210 4.530 4.740 0.000 0.000 0.245 303 N C -0.106 175.127 175.510 -0.461 0.000 1.001 303 N CA 0.946 53.412 53.050 -0.974 0.000 0.901 303 N CB -1.342 36.688 38.487 -0.761 0.000 1.124 303 N HN 0.657 nan 8.380 nan 0.000 0.582 304 D N 1.205 121.552 120.400 -0.089 0.000 2.317 304 D HA 0.102 4.742 4.640 0.000 0.000 0.252 304 D C 0.857 177.320 176.300 0.273 0.000 1.174 304 D CA -0.141 53.916 54.000 0.095 0.000 0.866 304 D CB 0.206 41.103 40.800 0.161 0.000 1.127 304 D HN 0.444 nan 8.370 nan 0.000 0.467 305 N N 3.032 121.876 118.700 0.239 0.000 2.314 305 N HA -0.013 4.727 4.740 0.000 0.000 0.200 305 N C 0.047 175.593 175.510 0.060 0.000 1.135 305 N CA -0.533 52.572 53.050 0.091 0.000 0.835 305 N CB 0.486 38.745 38.487 -0.380 0.000 0.989 305 N HN 0.009 nan 8.380 nan 0.000 0.478 306 R N 0.846 121.410 120.500 0.107 0.000 2.643 306 R HA 0.142 4.482 4.340 0.000 0.000 0.270 306 R C 1.208 177.582 176.300 0.123 0.000 1.061 306 R CA 0.036 56.197 56.100 0.101 0.000 1.107 306 R CB 0.569 30.940 30.300 0.118 0.000 0.999 306 R HN 0.026 nan 8.270 nan 0.000 0.460 307 S N -0.110 115.643 115.700 0.088 0.000 2.383 307 S HA -0.097 4.373 4.470 0.000 0.000 0.229 307 S C 0.588 175.251 174.600 0.104 0.000 1.030 307 S CA 1.473 59.723 58.200 0.082 0.000 1.002 307 S CB -0.031 63.185 63.200 0.027 0.000 0.829 307 S HN 0.601 nan 8.310 nan 0.000 0.467 308 S N -0.449 115.322 115.700 0.119 0.000 2.543 308 S HA 0.516 4.986 4.470 0.000 0.000 0.271 308 S C -1.552 173.159 174.600 0.186 0.000 1.148 308 S CA -0.637 57.650 58.200 0.145 0.000 0.914 308 S CB 1.947 65.198 63.200 0.085 0.000 1.096 308 S HN 0.158 nan 8.310 nan 0.000 0.471 309 V N 6.595 126.649 119.914 0.233 0.000 2.445 309 V HA 0.519 4.639 4.120 0.000 0.000 0.283 309 V C -1.114 175.183 176.094 0.339 0.000 1.014 309 V CA -0.633 61.833 62.300 0.276 0.000 0.852 309 V CB 0.827 32.807 31.823 0.262 0.000 1.021 309 V HN 0.987 nan 8.190 nan 0.000 0.435 310 Y N 5.035 125.464 120.300 0.215 0.000 2.805 310 Y HA 0.181 4.731 4.550 0.000 0.000 0.331 310 Y C 0.519 176.588 175.900 0.281 0.000 1.241 310 Y CA 0.586 58.810 58.100 0.206 0.000 1.546 310 Y CB 0.562 39.119 38.460 0.161 0.000 1.248 310 Y HN 0.811 nan 8.280 nan 0.000 0.559 311 D N 4.715 124.950 120.400 -0.276 0.000 2.441 311 D HA 0.048 4.688 4.640 0.000 0.000 0.221 311 D C 0.870 176.844 176.300 -0.544 0.000 1.156 311 D CA 0.266 54.165 54.000 -0.167 0.000 0.896 311 D CB 1.259 42.160 40.800 0.169 0.000 1.028 311 D HN 0.768 nan 8.370 nan 0.000 0.509 312 S N 3.667 119.090 115.700 -0.462 0.000 2.370 312 S HA -0.146 4.324 4.470 0.000 0.000 0.226 312 S C 1.641 176.164 174.600 -0.128 0.000 1.033 312 S CA 1.206 59.202 58.200 -0.341 0.000 1.011 312 S CB 0.192 63.398 63.200 0.010 0.000 0.852 312 S HN 0.458 nan 8.310 nan 0.000 0.457 313 K N 0.401 120.774 120.400 -0.043 0.000 2.076 313 K HA 0.170 4.490 4.320 0.000 0.000 0.204 313 K C 2.396 178.999 176.600 0.005 0.000 1.051 313 K CA 0.857 57.144 56.287 0.001 0.000 0.949 313 K CB -0.339 32.176 32.500 0.025 0.000 0.726 313 K HN 0.387 nan 8.250 nan 0.000 0.443 314 A N 1.066 123.894 122.820 0.014 0.000 2.024 314 A HA -0.152 4.168 4.320 0.000 0.000 0.220 314 A C 2.057 179.650 177.584 0.015 0.000 1.164 314 A CA 1.923 53.978 52.037 0.030 0.000 0.643 314 A CB -0.700 18.336 19.000 0.059 0.000 0.806 314 A HN 0.242 nan 8.150 nan 0.000 0.451 315 T N 0.218 114.763 114.554 -0.015 0.000 2.735 315 T HA 0.023 4.373 4.350 0.000 0.000 0.256 315 T C 1.801 176.531 174.700 0.050 0.000 1.042 315 T CA 1.181 63.305 62.100 0.039 0.000 1.147 315 T CB -0.406 68.515 68.868 0.088 0.000 0.865 315 T HN 0.352 nan 8.240 nan 0.000 0.421 316 L N 1.012 122.257 121.223 0.036 0.000 2.189 316 L HA -0.186 4.154 4.340 0.000 0.000 0.214 316 L C 2.698 179.590 176.870 0.038 0.000 1.097 316 L CA 1.430 56.292 54.840 0.037 0.000 0.764 316 L CB -0.611 41.465 42.059 0.030 0.000 0.900 316 L HN 0.380 nan 8.230 nan 0.000 0.436 317 Q N -0.781 119.040 119.800 0.035 0.000 2.250 317 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 317 Q C 0.991 177.016 176.000 0.042 0.000 0.941 317 Q CA 0.508 56.332 55.803 0.035 0.000 0.872 317 Q CB 0.192 28.948 28.738 0.030 0.000 0.965 317 Q HN 0.420 nan 8.270 nan 0.000 0.480 318 N N 0.920 119.649 118.700 0.048 0.000 2.346 318 N HA 0.102 4.842 4.740 0.000 0.000 0.225 318 N C -0.558 174.998 175.510 0.077 0.000 1.144 318 N CA 0.144 53.227 53.050 0.054 0.000 0.837 318 N CB 0.230 38.745 38.487 0.047 0.000 1.069 318 N HN 0.182 nan 8.380 nan 0.000 0.487 319 N N 0.117 118.870 118.700 0.089 0.000 2.518 319 N HA 0.368 5.109 4.740 0.000 0.000 0.284 319 N C -0.293 175.279 175.510 0.103 0.000 1.230 319 N CA -0.530 52.596 53.050 0.128 0.000 0.941 319 N CB 1.811 40.402 38.487 0.174 0.000 1.219 319 N HN -0.024 nan 8.380 nan 0.000 0.560 320 L N 2.890 124.181 121.223 0.114 0.000 2.360 320 L HA 0.163 4.503 4.340 0.000 0.000 0.276 320 L C -0.745 176.167 176.870 0.070 0.000 1.121 320 L CA -1.204 53.672 54.840 0.061 0.000 0.845 320 L CB 0.891 42.959 42.059 0.016 0.000 1.143 320 L HN 0.444 nan 8.230 nan 0.000 0.452 321 P HA -0.124 nan 4.420 nan 0.000 0.216 321 P C 0.750 178.082 177.300 0.053 0.000 1.150 321 P CA 1.106 64.233 63.100 0.045 0.000 0.843 321 P CB 0.306 32.021 31.700 0.026 0.000 0.787 322 G N -0.261 108.566 108.800 0.045 0.000 4.547 322 G HA2 0.163 4.123 3.960 0.000 0.000 0.301 322 G HA3 0.163 4.123 3.960 0.000 0.000 0.301 322 G C -0.488 174.448 174.900 0.059 0.000 1.240 322 G CA -0.049 45.081 45.100 0.051 0.000 0.970 322 G HN 0.051 nan 8.290 nan 0.000 0.574 323 E N 0.591 120.849 120.200 0.096 0.000 2.283 323 E HA 0.404 4.754 4.350 0.000 0.000 0.278 323 E C 1.057 177.748 176.600 0.151 0.000 1.027 323 E CA -0.254 56.176 56.400 0.050 0.000 0.843 323 E CB 1.028 30.713 29.700 -0.025 0.000 1.062 323 E HN 0.178 nan 8.360 nan 0.000 0.401 324 K N 3.276 123.688 120.400 0.019 0.000 2.354 324 K HA 0.214 4.534 4.320 0.000 0.000 0.194 324 K C 0.801 177.400 176.600 -0.002 0.000 1.045 324 K CA 0.014 56.368 56.287 0.112 0.000 1.026 324 K CB 0.840 33.383 32.500 0.071 0.000 0.866 324 K HN 0.237 nan 8.250 nan 0.000 0.530 325 R N -0.897 119.380 120.500 -0.372 0.000 2.646 325 R HA 0.173 4.513 4.340 0.000 0.000 0.226 325 R C -0.283 175.502 176.300 -0.858 0.000 0.928 325 R CA -0.023 55.819 56.100 -0.429 0.000 1.010 325 R CB 0.256 30.471 30.300 -0.141 0.000 1.516 325 R HN -0.031 nan 8.270 nan 0.000 0.621 326 F N 1.924 121.217 119.950 -1.095 0.000 2.334 326 F HA 0.451 4.979 4.527 0.000 0.000 0.367 326 F C -0.907 174.307 175.800 -0.977 0.000 1.115 326 F CA -0.786 56.703 58.000 -0.850 0.000 1.116 326 F CB 0.385 39.123 39.000 -0.438 0.000 1.230 326 F HN -0.265 nan 8.300 nan 0.000 0.484 327 F N 4.393 124.002 119.950 -0.568 0.000 2.532 327 F HA 0.458 4.985 4.527 0.000 0.000 0.321 327 F C -0.195 175.385 175.800 -0.368 0.000 1.089 327 F CA -1.328 56.372 58.000 -0.500 0.000 0.926 327 F CB 1.844 40.389 39.000 -0.758 0.000 1.168 327 F HN 0.213 nan 8.300 nan 0.000 0.459 328 K N 1.728 122.209 120.400 0.136 0.000 2.156 328 K HA 0.834 5.154 4.320 0.000 0.000 0.254 328 K C -1.809 174.908 176.600 0.195 0.000 0.950 328 K CA -0.543 55.826 56.287 0.136 0.000 0.849 328 K CB 1.757 34.327 32.500 0.116 0.000 1.100 328 K HN 0.549 nan 8.250 nan 0.000 0.434 329 V N 4.186 124.225 119.914 0.209 0.000 2.612 329 V HA 0.235 4.355 4.120 0.000 0.000 0.301 329 V C -0.951 175.240 176.094 0.162 0.000 1.059 329 V CA -0.918 61.525 62.300 0.238 0.000 0.886 329 V CB 1.989 33.970 31.823 0.264 0.000 1.007 329 V HN 0.570 nan 8.190 nan 0.000 0.426 330 V N 3.779 123.765 119.914 0.121 0.000 2.481 330 V HA 0.797 4.917 4.120 0.000 0.000 0.286 330 V C 0.165 176.263 176.094 0.006 0.000 1.042 330 V CA -0.105 62.187 62.300 -0.014 0.000 0.928 330 V CB 1.790 33.562 31.823 -0.084 0.000 0.986 330 V HN 0.868 nan 8.190 nan 0.000 0.462 331 S N 3.168 118.812 115.700 -0.094 0.000 2.533 331 S HA 0.693 5.163 4.470 0.000 0.000 0.271 331 S C -1.841 172.671 174.600 -0.146 0.000 1.143 331 S CA -0.594 57.606 58.200 -0.001 0.000 0.891 331 S CB 1.034 64.328 63.200 0.156 0.000 1.105 331 S HN 0.547 nan 8.310 nan 0.000 0.468 332 W N 2.886 124.120 121.300 -0.109 0.000 2.576 332 W HA 0.759 5.419 4.660 0.001 0.000 0.360 332 W C -0.748 175.735 176.519 -0.060 0.000 1.109 332 W CA -0.346 56.807 57.345 -0.319 0.000 1.237 332 W CB 1.086 29.902 29.460 -1.073 0.000 1.369 332 W HN 0.699 nan 8.180 nan 0.000 0.609 333 Y N -1.038 119.289 120.300 0.045 0.000 2.521 333 Y HA 0.278 4.828 4.550 0.000 0.000 0.326 333 Y C -1.320 174.635 175.900 0.092 0.000 1.176 333 Y CA -1.845 56.297 58.100 0.069 0.000 1.079 333 Y CB 0.736 39.241 38.460 0.076 0.000 1.341 333 Y HN 0.332 nan 8.280 nan 0.000 0.456 334 D N 3.593 124.127 120.400 0.223 0.000 2.441 334 D HA 0.093 4.733 4.640 0.000 0.000 0.221 334 D C 0.585 177.054 176.300 0.282 0.000 1.156 334 D CA -0.038 54.074 54.000 0.186 0.000 0.896 334 D CB 0.481 41.440 40.800 0.265 0.000 1.028 334 D HN 0.821 nan 8.370 nan 0.000 0.509 335 N N 3.434 122.233 118.700 0.165 0.000 2.192 335 N HA -0.230 4.510 4.740 0.000 0.000 0.188 335 N C 0.753 176.433 175.510 0.283 0.000 1.013 335 N CA 1.095 54.325 53.050 0.300 0.000 0.863 335 N CB -0.008 38.560 38.487 0.135 0.000 0.990 335 N HN 0.576 nan 8.380 nan 0.000 0.430 336 E N -0.734 119.635 120.200 0.281 0.000 2.230 336 E HA -0.024 4.326 4.350 0.000 0.000 0.192 336 E C 1.488 178.309 176.600 0.369 0.000 0.987 336 E CA 0.181 56.767 56.400 0.309 0.000 0.841 336 E CB -0.038 29.879 29.700 0.360 0.000 0.783 336 E HN 0.491 nan 8.360 nan 0.000 0.481 337 W N 0.888 122.274 121.300 0.142 0.000 2.633 337 W HA 0.115 4.775 4.660 0.000 0.000 0.295 337 W C 2.294 178.882 176.519 0.115 0.000 1.133 337 W CA 1.058 58.446 57.345 0.072 0.000 1.490 337 W CB 0.051 29.532 29.460 0.034 0.000 1.127 337 W HN 0.025 nan 8.180 nan 0.000 0.538 338 A N -0.227 122.767 122.820 0.289 0.000 1.902 338 A HA -0.293 4.027 4.320 0.000 0.000 0.217 338 A C 1.725 179.382 177.584 0.121 0.000 1.181 338 A CA 1.758 53.872 52.037 0.129 0.000 0.623 338 A CB -1.652 17.466 19.000 0.196 0.000 0.818 338 A HN 0.536 nan 8.150 nan 0.000 0.443 339 Y N 1.105 121.466 120.300 0.102 0.000 2.165 339 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 339 Y C 2.748 178.662 175.900 0.023 0.000 1.155 339 Y CA 1.943 60.082 58.100 0.065 0.000 1.164 339 Y CB -0.253 38.265 38.460 0.097 0.000 0.978 339 Y HN 0.305 nan 8.280 nan 0.000 0.513 340 S N -0.932 114.843 115.700 0.125 0.000 2.423 340 S HA -0.171 4.299 4.470 0.000 0.000 0.231 340 S C 1.709 176.202 174.600 -0.179 0.000 1.014 340 S CA 1.041 59.225 58.200 -0.027 0.000 0.965 340 S CB -0.438 62.727 63.200 -0.058 0.000 0.785 340 S HN 0.623 nan 8.310 nan 0.000 0.495 341 H N 0.773 119.656 119.070 -0.312 0.000 2.333 341 H HA 0.103 4.659 4.556 0.000 0.000 0.302 341 H C 2.185 177.367 175.328 -0.242 0.000 1.075 341 H CA 0.844 56.715 56.048 -0.295 0.000 1.348 341 H CB 0.120 29.715 29.762 -0.278 0.000 1.393 341 H HN 0.144 nan 8.280 nan 0.000 0.509 342 R N 0.754 121.170 120.500 -0.140 0.000 2.127 342 R HA -0.090 4.250 4.340 0.000 0.000 0.238 342 R C 2.378 178.502 176.300 -0.293 0.000 1.134 342 R CA 0.442 56.407 56.100 -0.225 0.000 0.975 342 R CB -0.970 29.154 30.300 -0.293 0.000 0.865 342 R HN 0.190 nan 8.270 nan 0.000 0.447 343 V N 0.541 120.243 119.914 -0.353 0.000 2.343 343 V HA -0.191 3.929 4.120 0.000 0.000 0.247 343 V C 2.481 178.451 176.094 -0.208 0.000 1.051 343 V CA 1.565 63.696 62.300 -0.281 0.000 1.036 343 V CB -0.341 31.352 31.823 -0.216 0.000 0.654 343 V HN 0.028 nan 8.190 nan 0.000 0.451 344 V N 0.022 119.805 119.914 -0.218 0.000 2.453 344 V HA -0.201 3.919 4.120 0.000 0.000 0.247 344 V C 2.180 178.162 176.094 -0.186 0.000 1.048 344 V CA 1.927 64.098 62.300 -0.214 0.000 1.049 344 V CB -0.727 30.934 31.823 -0.271 0.000 0.672 344 V HN 0.535 nan 8.190 nan 0.000 0.457 345 D N 0.111 120.410 120.400 -0.168 0.000 2.123 345 D HA -0.164 4.476 4.640 0.000 0.000 0.196 345 D C 1.883 178.118 176.300 -0.109 0.000 0.992 345 D CA 1.120 55.047 54.000 -0.121 0.000 0.833 345 D CB -0.279 40.457 40.800 -0.107 0.000 0.954 345 D HN 0.337 nan 8.370 nan 0.000 0.455 346 L N 0.204 121.337 121.223 -0.151 0.000 2.044 346 L HA -0.089 4.251 4.340 0.000 0.000 0.205 346 L C 2.180 178.970 176.870 -0.133 0.000 1.075 346 L CA 1.165 55.913 54.840 -0.153 0.000 0.747 346 L CB -0.505 41.439 42.059 -0.191 0.000 0.903 346 L HN -0.104 nan 8.230 nan 0.000 0.435 347 V N 0.234 120.055 119.914 -0.154 0.000 2.252 347 V HA -0.380 3.740 4.120 0.000 0.000 0.249 347 V C 2.751 178.690 176.094 -0.258 0.000 1.056 347 V CA 2.436 64.620 62.300 -0.194 0.000 1.022 347 V CB -0.621 31.077 31.823 -0.208 0.000 0.641 347 V HN 0.480 nan 8.190 nan 0.000 0.445 348 R N -1.618 118.759 120.500 -0.205 0.000 2.120 348 R HA -0.189 4.151 4.340 0.000 0.000 0.234 348 R C 2.268 178.509 176.300 -0.099 0.000 1.123 348 R CA 1.882 57.874 56.100 -0.181 0.000 0.975 348 R CB -0.474 29.741 30.300 -0.141 0.000 0.866 348 R HN 0.675 nan 8.270 nan 0.000 0.446 349 Y N 1.070 121.268 120.300 -0.169 0.000 2.200 349 Y HA -0.146 4.404 4.550 0.000 0.000 0.290 349 Y C 2.165 177.992 175.900 -0.122 0.000 1.137 349 Y CA 1.561 59.588 58.100 -0.121 0.000 1.163 349 Y CB 0.021 38.410 38.460 -0.118 0.000 0.988 349 Y HN -0.084 nan 8.280 nan 0.000 0.518 350 M N -0.540 119.052 119.600 -0.013 0.000 2.159 350 M HA -0.170 4.310 4.480 0.000 0.000 0.263 350 M C 2.412 178.733 176.300 0.035 0.000 1.063 350 M CA 1.565 56.797 55.300 -0.113 0.000 1.110 350 M CB -0.578 31.883 32.600 -0.231 0.000 1.374 350 M HN 0.436 nan 8.290 nan 0.000 0.411 351 A N 0.414 123.150 122.820 -0.141 0.000 1.968 351 A HA 0.072 4.392 4.320 0.000 0.000 0.217 351 A C 2.387 179.920 177.584 -0.085 0.000 1.169 351 A CA 1.610 53.541 52.037 -0.177 0.000 0.638 351 A CB -0.688 18.016 19.000 -0.494 0.000 0.812 351 A HN 0.474 nan 8.150 nan 0.000 0.446 352 A N -0.336 122.402 122.820 -0.138 0.000 1.898 352 A HA -0.115 4.205 4.320 0.000 0.000 0.216 352 A C 2.095 179.603 177.584 -0.128 0.000 1.181 352 A CA 2.002 53.949 52.037 -0.149 0.000 0.620 352 A CB -0.319 18.546 19.000 -0.225 0.000 0.819 352 A HN 0.444 nan 8.150 nan 0.000 0.442 353 K N -0.643 119.680 120.400 -0.128 0.000 2.243 353 K HA -0.037 4.283 4.320 0.000 0.000 0.201 353 K C 1.115 177.742 176.600 0.045 0.000 1.051 353 K CA 0.985 57.242 56.287 -0.050 0.000 0.970 353 K CB 0.023 32.534 32.500 0.019 0.000 0.755 353 K HN 0.346 nan 8.250 nan 0.000 0.465 354 D N 0.113 120.583 120.400 0.117 0.000 2.144 354 D HA -0.095 4.545 4.640 0.000 0.000 0.200 354 D C 1.615 177.951 176.300 0.060 0.000 0.978 354 D CA 1.255 55.327 54.000 0.120 0.000 0.833 354 D CB -0.063 40.868 40.800 0.218 0.000 0.961 354 D HN 0.249 nan 8.370 nan 0.000 0.470 355 A N 0.731 123.572 122.820 0.036 0.000 1.929 355 A HA 0.108 4.428 4.320 0.000 0.000 0.216 355 A C 2.253 179.833 177.584 -0.006 0.000 1.176 355 A CA 1.617 53.662 52.037 0.013 0.000 0.628 355 A CB -0.622 18.375 19.000 -0.005 0.000 0.816 355 A HN 0.198 nan 8.150 nan 0.000 0.444 356 A N 0.138 122.945 122.820 -0.021 0.000 1.978 356 A HA -0.093 4.227 4.320 0.000 0.000 0.220 356 A C 2.374 179.944 177.584 -0.024 0.000 1.170 356 A CA 2.608 54.626 52.037 -0.031 0.000 0.636 356 A CB -0.524 18.445 19.000 -0.050 0.000 0.810 356 A HN 0.864 nan 8.150 nan 0.000 0.448 357 S N -3.976 111.712 115.700 -0.019 0.000 2.877 357 S HA 0.536 5.006 4.470 0.000 0.000 0.230 357 S C 0.519 175.111 174.600 -0.013 0.000 0.999 357 S CA 0.694 58.880 58.200 -0.022 0.000 0.866 357 S CB 0.326 63.504 63.200 -0.037 0.000 0.819 357 S HN 0.887 nan 8.310 nan 0.000 0.607 358 S N 0.000 115.695 115.700 -0.008 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.203 58.200 0.004 0.000 1.107 358 S CB 0.000 63.202 63.200 0.004 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517