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 1gyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 P HA 0.349 nan 4.420 nan 0.000 0.267 2 P C -0.334 176.965 177.300 -0.001 0.000 1.209 2 P CA 0.133 63.227 63.100 -0.009 0.000 0.763 2 P CB 0.353 32.063 31.700 0.016 0.000 0.816 3 I N 3.940 124.487 120.570 -0.039 0.000 2.379 3 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 3 I C 0.785 176.908 176.117 0.011 0.000 1.063 3 I CA -0.507 60.767 61.300 -0.043 0.000 1.351 3 I CB 0.322 38.194 38.000 -0.213 0.000 1.410 3 I HN 0.061 nan 8.210 nan 0.000 0.505 4 K N 7.379 127.845 120.400 0.110 0.000 2.315 4 K HA 0.294 4.614 4.320 -0.000 0.000 0.291 4 K C -0.335 176.318 176.600 0.089 0.000 1.074 4 K CA -0.135 56.203 56.287 0.085 0.000 0.936 4 K CB 0.682 33.223 32.500 0.068 0.000 1.049 4 K HN 0.515 nan 8.250 nan 0.000 0.471 5 V N -0.911 119.009 119.914 0.009 0.000 3.001 5 V HA 0.985 5.105 4.120 -0.000 0.000 0.314 5 V C 0.099 176.128 176.094 -0.108 0.000 1.099 5 V CA -1.053 61.214 62.300 -0.055 0.000 0.989 5 V CB 2.237 34.025 31.823 -0.058 0.000 1.040 5 V HN 0.643 nan 8.190 nan 0.000 0.434 6 G N 2.300 110.957 108.800 -0.238 0.000 2.731 6 G HA2 0.648 4.608 3.960 -0.000 0.000 0.298 6 G HA3 0.648 4.608 3.960 -0.000 0.000 0.298 6 G C -1.242 173.536 174.900 -0.202 0.000 1.424 6 G CA -0.719 44.237 45.100 -0.239 0.000 1.029 6 G HN 0.749 nan 8.290 nan 0.000 0.518 7 I N 1.910 122.477 120.570 -0.005 0.000 2.312 7 I HA 0.256 4.425 4.170 -0.000 0.000 0.290 7 I C 0.002 176.241 176.117 0.204 0.000 1.008 7 I CA -0.661 60.696 61.300 0.094 0.000 1.226 7 I CB 1.303 39.428 38.000 0.207 0.000 1.371 7 I HN 0.526 nan 8.210 nan 0.000 0.468 8 N N 5.907 124.748 118.700 0.235 0.000 2.469 8 N HA 0.377 5.117 4.740 -0.000 0.000 0.239 8 N C 0.116 175.835 175.510 0.347 0.000 1.053 8 N CA 0.047 53.319 53.050 0.370 0.000 0.937 8 N CB 0.694 39.480 38.487 0.499 0.000 1.163 8 N HN 0.990 nan 8.380 nan 0.000 0.509 9 G N 3.532 112.543 108.800 0.352 0.000 2.662 9 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.558 9 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.558 9 G C -0.871 174.254 174.900 0.376 0.000 1.081 9 G CA -0.818 44.480 45.100 0.330 0.000 1.261 9 G HN 0.559 nan 8.290 nan 0.000 0.559 10 F N 3.515 123.598 119.950 0.221 0.000 2.606 10 F HA 0.549 5.076 4.527 -0.000 0.000 0.347 10 F C 1.072 176.975 175.800 0.171 0.000 1.207 10 F CA 0.144 58.272 58.000 0.213 0.000 1.306 10 F CB -0.103 39.082 39.000 0.309 0.000 1.657 10 F HN 0.519 nan 8.300 nan 0.000 0.606 11 G N 2.071 110.921 108.800 0.083 0.000 3.365 11 G HA2 0.130 4.090 3.960 -0.000 0.000 0.185 11 G HA3 0.130 4.090 3.960 -0.000 0.000 0.185 11 G C 1.140 176.016 174.900 -0.041 0.000 1.565 11 G CA -0.251 44.859 45.100 0.017 0.000 0.984 11 G HN 0.160 nan 8.290 nan 0.000 0.604 12 R N -0.342 120.174 120.500 0.028 0.000 2.061 12 R HA 0.082 4.421 4.340 -0.000 0.000 0.230 12 R C 2.466 178.797 176.300 0.052 0.000 1.140 12 R CA 0.685 56.815 56.100 0.050 0.000 0.940 12 R CB -1.094 29.264 30.300 0.097 0.000 0.839 12 R HN 0.363 nan 8.270 nan 0.000 0.429 13 I N 0.220 120.839 120.570 0.081 0.000 2.394 13 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 13 I C 2.251 178.426 176.117 0.096 0.000 1.136 13 I CA 1.367 62.735 61.300 0.113 0.000 1.425 13 I CB -1.625 36.466 38.000 0.152 0.000 1.079 13 I HN 0.220 nan 8.210 nan 0.000 0.425 14 G N 0.796 109.650 108.800 0.089 0.000 2.408 14 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G C 1.859 176.769 174.900 0.016 0.000 1.150 14 G CA 0.135 45.326 45.100 0.152 0.000 0.776 14 G HN 0.326 nan 8.290 nan 0.000 0.542 15 R N -0.723 119.608 120.500 -0.281 0.000 2.200 15 R HA 0.201 4.541 4.340 -0.000 0.000 0.208 15 R C 2.194 178.490 176.300 -0.007 0.000 1.033 15 R CA 0.378 56.259 56.100 -0.364 0.000 1.000 15 R CB -0.076 29.919 30.300 -0.509 0.000 0.906 15 R HN 0.275 nan 8.270 nan 0.000 0.462 16 M N -0.162 119.425 119.600 -0.022 0.000 2.435 16 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 16 M C 2.129 178.345 176.300 -0.141 0.000 1.104 16 M CA 0.842 56.091 55.300 -0.085 0.000 1.140 16 M CB -0.188 32.372 32.600 -0.066 0.000 1.372 16 M HN -0.092 nan 8.290 nan 0.000 0.456 17 V N 0.013 119.903 119.914 -0.040 0.000 2.358 17 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 17 V C 2.211 178.270 176.094 -0.058 0.000 1.047 17 V CA 1.528 63.781 62.300 -0.078 0.000 1.035 17 V CB -0.784 31.049 31.823 0.016 0.000 0.658 17 V HN 0.272 nan 8.190 nan 0.000 0.452 18 F N 0.652 120.600 119.950 -0.003 0.000 2.134 18 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 18 F C 2.557 178.355 175.800 -0.004 0.000 1.097 18 F CA 2.274 60.300 58.000 0.042 0.000 1.264 18 F CB -0.202 38.962 39.000 0.274 0.000 1.001 18 F HN 0.103 nan 8.300 nan 0.000 0.479 19 Q N -0.166 119.714 119.800 0.132 0.000 2.167 19 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 19 Q C 2.257 178.158 176.000 -0.166 0.000 0.970 19 Q CA 1.127 57.026 55.803 0.160 0.000 0.855 19 Q CB -0.238 28.614 28.738 0.189 0.000 0.911 19 Q HN 0.505 nan 8.270 nan 0.000 0.438 20 A N 0.683 123.263 122.820 -0.401 0.000 1.902 20 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 20 A C 1.930 179.225 177.584 -0.481 0.000 1.181 20 A CA 1.137 52.772 52.037 -0.670 0.000 0.623 20 A CB -0.589 17.802 19.000 -1.015 0.000 0.818 20 A HN 0.427 nan 8.150 nan 0.000 0.443 21 I N -0.431 119.878 120.570 -0.435 0.000 2.076 21 I HA -0.374 3.796 4.170 -0.000 0.000 0.237 21 I C 2.642 178.523 176.117 -0.394 0.000 1.059 21 I CA 1.617 62.669 61.300 -0.413 0.000 1.317 21 I CB -0.551 37.160 38.000 -0.482 0.000 1.037 21 I HN 0.409 nan 8.210 nan 0.000 0.398 22 C N 0.460 119.470 119.300 -0.484 0.000 2.413 22 C HA -0.204 4.255 4.460 -0.000 0.000 0.277 22 C C 2.499 177.429 174.990 -0.100 0.000 1.228 22 C CA 0.907 59.742 59.018 -0.306 0.000 1.731 22 C CB -1.166 26.427 27.740 -0.244 0.000 2.042 22 C HN 0.534 nan 8.230 nan 0.000 0.468 23 D N 0.314 120.694 120.400 -0.034 0.000 2.106 23 D HA -0.155 4.485 4.640 -0.000 0.000 0.191 23 D C 2.231 178.524 176.300 -0.012 0.000 0.997 23 D CA 1.266 55.280 54.000 0.023 0.000 0.834 23 D CB -0.573 40.270 40.800 0.071 0.000 0.956 23 D HN 0.578 nan 8.370 nan 0.000 0.448 24 Q N -0.790 118.969 119.800 -0.068 0.000 2.515 24 Q HA -0.001 4.339 4.340 -0.000 0.000 0.215 24 Q C 1.023 176.984 176.000 -0.066 0.000 0.983 24 Q CA 0.890 56.656 55.803 -0.062 0.000 0.905 24 Q CB 0.035 28.705 28.738 -0.113 0.000 0.961 24 Q HN 0.423 nan 8.270 nan 0.000 0.503 25 G N -0.236 108.517 108.800 -0.078 0.000 2.132 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.228 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.228 25 G C 0.320 175.160 174.900 -0.101 0.000 1.000 25 G CA 0.040 45.097 45.100 -0.071 0.000 0.693 25 G HN 0.214 nan 8.290 nan 0.000 0.515 26 L N -0.162 120.973 121.223 -0.147 0.000 2.249 26 L HA 0.451 4.791 4.340 -0.000 0.000 0.207 26 L C 1.715 178.460 176.870 -0.208 0.000 1.090 26 L CA -0.015 54.725 54.840 -0.167 0.000 0.802 26 L CB -0.555 41.390 42.059 -0.190 0.000 0.947 26 L HN 0.469 nan 8.230 nan 0.000 0.453 27 I N 0.828 121.230 120.570 -0.279 0.000 2.821 27 I HA 0.242 4.412 4.170 -0.000 0.000 0.294 27 I C 1.493 177.418 176.117 -0.320 0.000 1.210 27 I CA 1.107 62.176 61.300 -0.386 0.000 1.430 27 I CB 0.010 37.744 38.000 -0.443 0.000 1.356 27 I HN 0.474 nan 8.210 nan 0.000 0.563 28 G N 3.990 112.554 108.800 -0.394 0.000 2.708 28 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.229 28 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.229 28 G C 0.977 175.862 174.900 -0.025 0.000 1.236 28 G CA 0.952 46.003 45.100 -0.082 0.000 0.749 28 G HN 0.920 nan 8.290 nan 0.000 0.515 29 T N -2.695 111.820 114.554 -0.064 0.000 2.978 29 T HA 0.399 4.749 4.350 -0.000 0.000 0.262 29 T C 1.630 176.299 174.700 -0.051 0.000 1.063 29 T CA 1.741 63.814 62.100 -0.044 0.000 1.140 29 T CB 0.455 69.295 68.868 -0.047 0.000 0.886 29 T HN 0.402 nan 8.240 nan 0.000 0.470 30 E N -0.482 119.671 120.200 -0.079 0.000 2.555 30 E HA 0.385 4.735 4.350 -0.000 0.000 0.209 30 E C -0.319 176.219 176.600 -0.103 0.000 0.847 30 E CA 0.021 56.371 56.400 -0.084 0.000 1.438 30 E CB 1.249 30.894 29.700 -0.092 0.000 1.420 30 E HN 0.436 nan 8.360 nan 0.000 0.755 31 I N 1.747 122.240 120.570 -0.129 0.000 2.534 31 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 31 I C -1.191 174.835 176.117 -0.151 0.000 1.077 31 I CA -0.777 60.438 61.300 -0.143 0.000 1.051 31 I CB 2.136 40.022 38.000 -0.189 0.000 1.234 31 I HN -0.180 nan 8.210 nan 0.000 0.425 32 D N 6.536 126.896 120.400 -0.067 0.000 2.414 32 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 32 D C -0.982 175.342 176.300 0.040 0.000 1.070 32 D CA -0.288 53.731 54.000 0.032 0.000 0.839 32 D CB 1.870 42.753 40.800 0.139 0.000 1.079 32 D HN 0.074 nan 8.370 nan 0.000 0.521 33 V N 5.521 125.460 119.914 0.042 0.000 2.339 33 V HA 0.073 4.193 4.120 -0.000 0.000 0.261 33 V C 1.620 177.816 176.094 0.170 0.000 1.058 33 V CA -0.481 61.868 62.300 0.081 0.000 0.897 33 V CB 1.007 32.898 31.823 0.112 0.000 1.052 33 V HN 0.494 nan 8.190 nan 0.000 0.480 34 V N 3.913 123.886 119.914 0.098 0.000 2.270 34 V HA 0.091 4.211 4.120 -0.000 0.000 0.245 34 V C 1.037 177.164 176.094 0.054 0.000 1.043 34 V CA 1.907 64.255 62.300 0.080 0.000 1.014 34 V CB -0.284 31.583 31.823 0.073 0.000 0.645 34 V HN 0.917 nan 8.190 nan 0.000 0.447 35 A N -0.667 122.188 122.820 0.058 0.000 2.594 35 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 35 A C -1.095 176.480 177.584 -0.015 0.000 1.071 35 A CA -0.183 51.867 52.037 0.022 0.000 0.685 35 A CB 1.962 21.038 19.000 0.126 0.000 1.285 35 A HN 0.589 nan 8.150 nan 0.000 0.405 36 V N -0.933 118.871 119.914 -0.184 0.000 2.628 36 V HA 0.888 5.008 4.120 -0.000 0.000 0.306 36 V C -0.635 175.379 176.094 -0.133 0.000 1.045 36 V CA -0.787 61.352 62.300 -0.270 0.000 0.905 36 V CB 1.311 32.594 31.823 -0.899 0.000 0.997 36 V HN 0.799 nan 8.190 nan 0.000 0.436 37 V N 3.580 123.549 119.914 0.092 0.000 2.444 37 V HA 0.695 4.815 4.120 -0.000 0.000 0.294 37 V C -0.522 175.760 176.094 0.313 0.000 1.022 37 V CA 0.147 62.563 62.300 0.194 0.000 0.850 37 V CB 1.269 33.245 31.823 0.254 0.000 0.992 37 V HN 1.182 nan 8.190 nan 0.000 0.426 38 D N 2.579 123.210 120.400 0.385 0.000 2.759 38 D HA 0.422 5.062 4.640 -0.000 0.000 0.321 38 D C 0.850 177.313 176.300 0.271 0.000 1.267 38 D CA -0.683 53.543 54.000 0.375 0.000 0.933 38 D CB 1.308 42.401 40.800 0.488 0.000 1.431 38 D HN 0.254 nan 8.370 nan 0.000 0.504 39 M N -0.043 119.668 119.600 0.186 0.000 2.530 39 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 39 M C 0.736 177.099 176.300 0.105 0.000 1.067 39 M CA 1.153 56.526 55.300 0.123 0.000 1.071 39 M CB -1.529 31.122 32.600 0.085 0.000 1.405 39 M HN 0.197 nan 8.290 nan 0.000 0.478 40 S N -0.835 114.945 115.700 0.135 0.000 2.811 40 S HA 0.577 5.047 4.470 -0.000 0.000 0.311 40 S C 0.606 175.419 174.600 0.355 0.000 1.152 40 S CA -0.140 58.151 58.200 0.151 0.000 0.864 40 S CB 1.660 64.887 63.200 0.046 0.000 1.226 40 S HN 0.355 nan 8.310 nan 0.000 0.541 41 T N -1.190 113.563 114.554 0.332 0.000 3.262 41 T HA 0.324 4.674 4.350 -0.000 0.000 0.300 41 T C -0.108 174.792 174.700 0.333 0.000 0.959 41 T CA -0.339 61.973 62.100 0.353 0.000 0.936 41 T CB -0.994 67.969 68.868 0.159 0.000 1.169 41 T HN 0.518 nan 8.240 nan 0.000 0.532 42 N N 1.249 120.160 118.700 0.351 0.000 2.448 42 N HA 0.427 5.167 4.740 -0.000 0.000 0.250 42 N C 1.536 177.330 175.510 0.473 0.000 1.136 42 N CA 0.053 53.276 53.050 0.288 0.000 0.953 42 N CB 0.600 39.207 38.487 0.200 0.000 1.251 42 N HN 0.371 nan 8.380 nan 0.000 0.502 43 A N 3.559 126.588 122.820 0.348 0.000 2.070 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 43 A C 1.799 179.564 177.584 0.302 0.000 1.159 43 A CA 1.210 53.432 52.037 0.307 0.000 0.656 43 A CB -0.204 18.851 19.000 0.093 0.000 0.800 43 A HN 0.821 nan 8.150 nan 0.000 0.453 44 E N -1.791 118.561 120.200 0.253 0.000 2.110 44 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 44 E C 1.789 178.574 176.600 0.309 0.000 0.988 44 E CA 1.349 57.891 56.400 0.236 0.000 0.804 44 E CB -0.257 29.553 29.700 0.183 0.000 0.745 44 E HN 0.797 nan 8.360 nan 0.000 0.458 45 Y N 0.209 120.615 120.300 0.177 0.000 2.184 45 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 45 Y C 1.696 177.727 175.900 0.219 0.000 1.129 45 Y CA 1.110 59.294 58.100 0.139 0.000 1.144 45 Y CB -0.415 38.047 38.460 0.003 0.000 0.995 45 Y HN -0.053 nan 8.280 nan 0.000 0.513 46 F N -0.036 119.980 119.950 0.111 0.000 2.202 46 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 46 F C 2.517 178.367 175.800 0.083 0.000 1.082 46 F CA 1.505 59.550 58.000 0.075 0.000 1.313 46 F CB -0.741 38.324 39.000 0.109 0.000 1.024 46 F HN 0.151 nan 8.300 nan 0.000 0.495 47 A N -1.682 121.320 122.820 0.303 0.000 2.072 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 47 A C 1.875 179.573 177.584 0.190 0.000 1.156 47 A CA 0.625 52.795 52.037 0.221 0.000 0.701 47 A CB -1.068 18.050 19.000 0.197 0.000 0.816 47 A HN 0.504 nan 8.150 nan 0.000 0.458 48 Y N 0.678 121.020 120.300 0.069 0.000 2.220 48 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 48 Y C 2.322 178.242 175.900 0.032 0.000 1.129 48 Y CA 2.139 60.291 58.100 0.086 0.000 1.161 48 Y CB -0.291 38.221 38.460 0.087 0.000 0.997 48 Y HN 0.396 nan 8.280 nan 0.000 0.522 49 Q N -0.410 119.314 119.800 -0.126 0.000 2.167 49 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 49 Q C 2.194 178.117 176.000 -0.128 0.000 0.970 49 Q CA 1.815 57.486 55.803 -0.219 0.000 0.855 49 Q CB -0.129 28.478 28.738 -0.219 0.000 0.911 49 Q HN 0.575 nan 8.270 nan 0.000 0.438 50 M N 0.229 119.825 119.600 -0.007 0.000 2.123 50 M HA -0.122 4.357 4.480 -0.000 0.000 0.263 50 M C 1.951 178.229 176.300 -0.038 0.000 1.069 50 M CA 1.417 56.764 55.300 0.080 0.000 1.133 50 M CB -0.019 32.748 32.600 0.277 0.000 1.356 50 M HN -0.028 nan 8.290 nan 0.000 0.415 51 K N -0.557 119.762 120.400 -0.135 0.000 2.097 51 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 51 K C -0.144 176.137 176.600 -0.531 0.000 1.049 51 K CA 0.998 57.072 56.287 -0.356 0.000 0.933 51 K CB -0.239 31.956 32.500 -0.508 0.000 0.717 51 K HN 0.449 nan 8.250 nan 0.000 0.442 52 H N 0.017 118.966 119.070 -0.201 0.000 2.708 52 H HA 0.229 4.785 4.556 -0.000 0.000 0.320 52 H C -1.152 174.071 175.328 -0.176 0.000 0.991 52 H CA -0.705 55.222 56.048 -0.201 0.000 1.243 52 H CB 1.306 30.894 29.762 -0.289 0.000 1.446 52 H HN -0.023 nan 8.280 nan 0.000 0.502 53 D N 2.111 122.519 120.400 0.013 0.000 2.505 53 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 53 D C 0.612 176.926 176.300 0.023 0.000 1.082 53 D CA -0.398 53.619 54.000 0.027 0.000 0.839 53 D CB 2.336 43.187 40.800 0.084 0.000 1.317 53 D HN 0.454 nan 8.370 nan 0.000 0.497 54 T N 2.051 116.615 114.554 0.016 0.000 2.708 54 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 54 T C 1.717 176.389 174.700 -0.048 0.000 1.037 54 T CA 1.002 63.100 62.100 -0.004 0.000 1.146 54 T CB 0.242 69.120 68.868 0.016 0.000 0.865 54 T HN 0.282 nan 8.240 nan 0.000 0.435 55 V N 0.047 119.913 119.914 -0.081 0.000 2.992 55 V HA 0.057 4.177 4.120 -0.000 0.000 0.250 55 V C 1.425 177.265 176.094 -0.424 0.000 1.090 55 V CA 0.906 63.042 62.300 -0.273 0.000 1.101 55 V CB -0.223 31.384 31.823 -0.361 0.000 0.743 55 V HN 0.546 nan 8.190 nan 0.000 0.468 56 H N -0.309 118.728 119.070 -0.055 0.000 2.581 56 H HA 0.450 5.006 4.556 -0.000 0.000 0.275 56 H C 1.184 176.452 175.328 -0.100 0.000 1.126 56 H CA 0.701 56.673 56.048 -0.126 0.000 1.097 56 H CB 0.652 30.389 29.762 -0.041 0.000 1.626 56 H HN 0.433 nan 8.280 nan 0.000 0.565 57 G N 1.948 110.756 108.800 0.013 0.000 2.804 57 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.230 57 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.230 57 G C -0.276 174.615 174.900 -0.016 0.000 1.386 57 G CA -0.694 44.399 45.100 -0.012 0.000 0.875 57 G HN 0.357 nan 8.290 nan 0.000 0.557 58 R N 1.723 122.197 120.500 -0.044 0.000 2.502 58 R HA 0.355 4.695 4.340 -0.000 0.000 0.292 58 R C -0.987 175.237 176.300 -0.127 0.000 0.998 58 R CA 0.029 56.067 56.100 -0.103 0.000 1.056 58 R CB 0.221 30.471 30.300 -0.083 0.000 0.939 58 R HN 0.568 nan 8.270 nan 0.000 0.411 59 P HA 0.028 nan 4.420 nan 0.000 0.273 59 P C -0.397 176.726 177.300 -0.296 0.000 1.250 59 P CA -0.295 62.607 63.100 -0.330 0.000 0.793 59 P CB 0.776 32.014 31.700 -0.770 0.000 1.011 60 K N -0.134 120.145 120.400 -0.201 0.000 2.167 60 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 60 K C 1.144 177.726 176.600 -0.029 0.000 1.052 60 K CA 0.817 57.058 56.287 -0.076 0.000 0.956 60 K CB -0.705 31.802 32.500 0.013 0.000 0.735 60 K HN 0.591 nan 8.250 nan 0.000 0.451 61 Y N 1.254 121.585 120.300 0.052 0.000 2.296 61 Y HA 0.241 4.791 4.550 -0.000 0.000 0.343 61 Y C 0.528 176.466 175.900 0.064 0.000 1.292 61 Y CA -1.335 56.800 58.100 0.059 0.000 1.490 61 Y CB -0.442 38.067 38.460 0.082 0.000 1.359 61 Y HN -0.124 nan 8.280 nan 0.000 0.599 62 T N -0.346 114.426 114.554 0.363 0.000 2.859 62 T HA 0.710 5.060 4.350 -0.000 0.000 0.281 62 T C -0.914 173.989 174.700 0.339 0.000 1.005 62 T CA -0.839 61.425 62.100 0.273 0.000 1.025 62 T CB 1.200 70.157 68.868 0.148 0.000 0.977 62 T HN 0.731 nan 8.240 nan 0.000 0.458 63 V N 1.745 121.830 119.914 0.285 0.000 2.495 63 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 63 V C -0.102 176.076 176.094 0.140 0.000 1.031 63 V CA -0.873 61.559 62.300 0.220 0.000 0.871 63 V CB 1.385 33.357 31.823 0.249 0.000 0.988 63 V HN 0.988 nan 8.190 nan 0.000 0.432 64 E N 1.981 122.244 120.200 0.105 0.000 2.256 64 E HA 0.777 5.127 4.350 -0.000 0.000 0.267 64 E C -0.840 175.803 176.600 0.071 0.000 0.892 64 E CA -0.910 55.541 56.400 0.084 0.000 0.775 64 E CB 2.582 32.323 29.700 0.069 0.000 1.207 64 E HN 0.884 nan 8.360 nan 0.000 0.420 65 A N 2.249 125.115 122.820 0.076 0.000 2.291 65 A HA 0.532 4.851 4.320 -0.000 0.000 0.311 65 A C -0.386 177.231 177.584 0.054 0.000 1.224 65 A CA -0.633 51.446 52.037 0.070 0.000 0.821 65 A CB 0.451 19.513 19.000 0.104 0.000 1.172 65 A HN 0.320 nan 8.150 nan 0.000 0.494 66 V N 0.041 119.975 119.914 0.034 0.000 2.919 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 66 V C -0.286 175.820 176.094 0.020 0.000 1.077 66 V CA -1.179 61.136 62.300 0.025 0.000 0.977 66 V CB 1.590 33.421 31.823 0.014 0.000 1.039 66 V HN 0.721 nan 8.190 nan 0.000 0.441 67 K N 1.866 122.278 120.400 0.019 0.000 2.234 67 K HA 0.311 4.631 4.320 -0.000 0.000 0.282 67 K C 1.305 177.908 176.600 0.005 0.000 1.039 67 K CA 0.401 56.697 56.287 0.015 0.000 0.928 67 K CB 1.668 34.178 32.500 0.017 0.000 1.039 67 K HN 0.995 nan 8.250 nan 0.000 0.470 68 S N 1.170 116.870 115.700 -0.000 0.000 2.383 68 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 68 S C 0.665 175.262 174.600 -0.004 0.000 1.026 68 S CA 0.459 58.655 58.200 -0.007 0.000 0.981 68 S CB 0.161 63.354 63.200 -0.011 0.000 0.818 68 S HN 0.409 nan 8.310 nan 0.000 0.472 69 S N 1.886 117.586 115.700 0.000 0.000 2.549 69 S HA 0.502 4.972 4.470 -0.000 0.000 0.280 69 S C -2.469 172.134 174.600 0.006 0.000 1.109 69 S CA -1.288 56.913 58.200 0.002 0.000 0.905 69 S CB 2.240 65.441 63.200 0.001 0.000 1.081 69 S HN 0.138 nan 8.310 nan 0.000 0.477 70 P HA -0.031 nan 4.420 nan 0.000 0.231 70 P C 0.674 177.979 177.300 0.008 0.000 1.158 70 P CA 0.785 63.890 63.100 0.009 0.000 0.763 70 P CB -0.042 31.663 31.700 0.008 0.000 0.805 71 S N -0.370 115.334 115.700 0.006 0.000 2.489 71 S HA 0.023 4.493 4.470 -0.000 0.000 0.228 71 S C 1.281 175.886 174.600 0.007 0.000 0.995 71 S CA 0.152 58.356 58.200 0.006 0.000 0.934 71 S CB -0.607 62.595 63.200 0.003 0.000 0.771 71 S HN 0.170 nan 8.310 nan 0.000 0.522 72 V N 1.474 121.393 119.914 0.009 0.000 2.785 72 V HA 0.395 4.515 4.120 -0.000 0.000 0.300 72 V C 1.486 177.590 176.094 0.016 0.000 1.062 72 V CA -0.760 61.547 62.300 0.013 0.000 1.029 72 V CB 1.120 32.952 31.823 0.014 0.000 1.024 72 V HN 0.202 nan 8.190 nan 0.000 0.477 73 E N 2.868 123.079 120.200 0.018 0.000 2.072 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 73 E C 0.801 177.416 176.600 0.026 0.000 0.985 73 E CA 1.660 58.072 56.400 0.019 0.000 0.801 73 E CB -0.737 28.973 29.700 0.017 0.000 0.750 73 E HN 1.001 nan 8.360 nan 0.000 0.452 74 T N -2.051 112.523 114.554 0.034 0.000 2.903 74 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 74 T C -0.227 174.505 174.700 0.054 0.000 1.093 74 T CA -0.512 61.616 62.100 0.046 0.000 1.002 74 T CB 1.968 70.870 68.868 0.056 0.000 1.127 74 T HN 0.355 nan 8.240 nan 0.000 0.488 75 A N 2.236 125.093 122.820 0.061 0.000 2.580 75 A HA 0.304 4.624 4.320 -0.000 0.000 0.244 75 A C 1.038 178.663 177.584 0.068 0.000 1.045 75 A CA 0.387 52.460 52.037 0.060 0.000 0.761 75 A CB -0.277 18.767 19.000 0.073 0.000 0.962 75 A HN 0.959 nan 8.150 nan 0.000 0.512 76 D N 1.177 121.598 120.400 0.036 0.000 2.527 76 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 76 D C -0.472 175.806 176.300 -0.037 0.000 1.217 76 D CA 0.071 54.083 54.000 0.020 0.000 0.819 76 D CB -0.053 40.758 40.800 0.018 0.000 1.061 76 D HN 0.199 nan 8.370 nan 0.000 0.515 77 V N 1.323 121.216 119.914 -0.035 0.000 2.656 77 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 77 V C -0.848 175.207 176.094 -0.065 0.000 1.051 77 V CA -0.900 61.358 62.300 -0.069 0.000 0.893 77 V CB 2.440 34.235 31.823 -0.047 0.000 0.999 77 V HN 0.033 nan 8.190 nan 0.000 0.426 78 L N 4.947 126.100 121.223 -0.117 0.000 2.275 78 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 78 L C -0.133 176.710 176.870 -0.044 0.000 1.046 78 L CA -0.097 54.682 54.840 -0.101 0.000 0.805 78 L CB 1.683 43.604 42.059 -0.230 0.000 1.193 78 L HN 0.454 nan 8.230 nan 0.000 0.426 79 V N 5.755 125.671 119.914 0.003 0.000 2.275 79 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 79 V C -0.124 176.012 176.094 0.068 0.000 1.028 79 V CA -0.665 61.657 62.300 0.037 0.000 0.810 79 V CB 1.460 33.304 31.823 0.034 0.000 1.043 79 V HN 0.410 nan 8.190 nan 0.000 0.453 80 V N 4.777 124.744 119.914 0.090 0.000 2.334 80 V HA 0.334 4.454 4.120 -0.000 0.000 0.267 80 V C 0.744 176.893 176.094 0.092 0.000 1.040 80 V CA -0.466 61.887 62.300 0.089 0.000 0.866 80 V CB -0.005 31.872 31.823 0.090 0.000 1.019 80 V HN 1.072 nan 8.190 nan 0.000 0.468 81 N N 4.347 123.110 118.700 0.104 0.000 2.708 81 N HA -0.222 4.518 4.740 -0.000 0.000 0.255 81 N C 1.189 176.750 175.510 0.085 0.000 1.046 81 N CA 0.315 53.419 53.050 0.090 0.000 0.715 81 N CB -0.817 37.711 38.487 0.068 0.000 0.895 81 N HN 1.259 nan 8.380 nan 0.000 0.545 82 G N -0.510 108.338 108.800 0.081 0.000 2.302 82 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.263 82 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.263 82 G C -0.009 174.940 174.900 0.082 0.000 0.995 82 G CA 1.053 46.194 45.100 0.067 0.000 0.622 82 G HN 0.816 nan 8.290 nan 0.000 0.538 83 H N 0.578 119.651 119.070 0.005 0.000 2.487 83 H HA 0.722 5.278 4.556 -0.000 0.000 0.333 83 H C 0.515 175.840 175.328 -0.004 0.000 1.114 83 H CA -0.574 55.473 56.048 -0.002 0.000 1.310 83 H CB 0.526 30.283 29.762 -0.008 0.000 1.462 83 H HN 0.268 nan 8.280 nan 0.000 0.516 84 R N 4.673 125.033 120.500 -0.233 0.000 2.310 84 R HA 0.319 4.659 4.340 -0.000 0.000 0.324 84 R C -0.986 175.250 176.300 -0.108 0.000 0.955 84 R CA -0.779 55.246 56.100 -0.124 0.000 0.830 84 R CB 0.888 31.111 30.300 -0.129 0.000 1.154 84 R HN 0.478 nan 8.270 nan 0.000 0.458 85 I N 2.380 122.941 120.570 -0.014 0.000 2.412 85 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 85 I C 0.261 176.307 176.117 -0.118 0.000 0.987 85 I CA -0.374 60.904 61.300 -0.036 0.000 1.180 85 I CB 1.376 39.330 38.000 -0.078 0.000 1.340 85 I HN 0.225 nan 8.210 nan 0.000 0.455 86 K N 3.617 123.951 120.400 -0.109 0.000 2.130 86 K HA 0.500 4.820 4.320 -0.000 0.000 0.268 86 K C -1.227 175.258 176.600 -0.193 0.000 0.983 86 K CA -0.621 55.593 56.287 -0.122 0.000 0.893 86 K CB 1.437 33.899 32.500 -0.063 0.000 1.066 86 K HN 0.575 nan 8.250 nan 0.000 0.450 87 C N 3.409 122.580 119.300 -0.215 0.000 2.168 87 C HA 0.250 4.710 4.460 -0.000 0.000 0.333 87 C C 0.380 175.313 174.990 -0.095 0.000 1.106 87 C CA -0.971 57.883 59.018 -0.272 0.000 1.574 87 C CB -0.821 26.731 27.740 -0.312 0.000 2.055 87 C HN 0.396 nan 8.230 nan 0.000 0.473 88 V N 4.176 124.050 119.914 -0.066 0.000 2.546 88 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 88 V C 0.419 176.527 176.094 0.024 0.000 1.050 88 V CA -0.342 61.942 62.300 -0.027 0.000 0.981 88 V CB 1.434 33.225 31.823 -0.055 0.000 0.990 88 V HN 0.730 nan 8.190 nan 0.000 0.474 89 K N 4.106 124.521 120.400 0.024 0.000 2.355 89 K HA 0.394 4.714 4.320 -0.000 0.000 0.270 89 K C 0.101 176.731 176.600 0.049 0.000 1.003 89 K CA 0.278 56.599 56.287 0.057 0.000 0.957 89 K CB 0.670 33.192 32.500 0.035 0.000 0.939 89 K HN 0.823 nan 8.250 nan 0.000 0.482 90 A N 4.702 127.580 122.820 0.096 0.000 2.454 90 A HA 0.156 4.476 4.320 -0.000 0.000 0.260 90 A C -0.463 177.167 177.584 0.076 0.000 1.106 90 A CA -0.268 51.837 52.037 0.113 0.000 0.780 90 A CB 0.056 19.150 19.000 0.156 0.000 1.044 90 A HN 0.654 nan 8.150 nan 0.000 0.498 91 Q N 1.301 121.135 119.800 0.056 0.000 2.230 91 Q HA 0.286 4.626 4.340 -0.000 0.000 0.253 91 Q C 0.748 176.798 176.000 0.083 0.000 0.919 91 Q CA -0.341 55.474 55.803 0.020 0.000 0.908 91 Q CB 1.521 30.217 28.738 -0.071 0.000 1.245 91 Q HN 0.808 nan 8.270 nan 0.000 0.437 92 R N 0.779 121.327 120.500 0.079 0.000 2.276 92 R HA 0.009 4.348 4.340 -0.000 0.000 0.203 92 R C 0.183 176.538 176.300 0.092 0.000 1.017 92 R CA 0.403 56.599 56.100 0.161 0.000 1.010 92 R CB 0.313 30.681 30.300 0.114 0.000 0.900 92 R HN 0.335 nan 8.270 nan 0.000 0.469 93 N N -0.440 118.201 118.700 -0.100 0.000 2.352 93 N HA 0.186 4.926 4.740 -0.000 0.000 0.291 93 N C -2.301 172.957 175.510 -0.420 0.000 1.040 93 N CA -2.486 50.391 53.050 -0.288 0.000 0.864 93 N CB 2.105 40.494 38.487 -0.164 0.000 1.440 93 N HN -0.346 nan 8.380 nan 0.000 0.483 94 P HA -0.188 nan 4.420 nan 0.000 0.218 94 P C 0.689 177.781 177.300 -0.348 0.000 1.150 94 P CA 1.667 64.342 63.100 -0.709 0.000 0.841 94 P CB 0.288 31.308 31.700 -1.133 0.000 0.784 95 A N -0.415 122.243 122.820 -0.270 0.000 1.933 95 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 95 A C 1.809 179.309 177.584 -0.140 0.000 1.175 95 A CA 1.734 53.682 52.037 -0.149 0.000 0.628 95 A CB -1.090 17.838 19.000 -0.120 0.000 0.814 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 D N -0.459 119.841 120.400 -0.166 0.000 2.319 96 D HA 0.152 4.792 4.640 -0.000 0.000 0.230 96 D C -0.130 176.036 176.300 -0.223 0.000 1.094 96 D CA 0.153 54.061 54.000 -0.154 0.000 0.856 96 D CB 0.064 40.794 40.800 -0.117 0.000 0.915 96 D HN 0.344 nan 8.370 nan 0.000 0.517 97 L N 2.707 123.730 121.223 -0.332 0.000 2.290 97 L HA 0.173 4.513 4.340 -0.000 0.000 0.284 97 L C -1.699 174.766 176.870 -0.674 0.000 1.078 97 L CA -1.622 52.848 54.840 -0.616 0.000 0.815 97 L CB 1.192 42.720 42.059 -0.886 0.000 1.162 97 L HN -0.259 nan 8.230 nan 0.000 0.435 98 P HA -0.069 nan 4.420 nan 0.000 0.237 98 P C 0.271 177.502 177.300 -0.114 0.000 1.701 98 P CA 0.307 63.244 63.100 -0.273 0.000 0.955 98 P CB -0.245 31.343 31.700 -0.185 0.000 1.937 99 W N 1.085 122.393 121.300 0.014 0.000 2.444 99 W HA 0.008 4.668 4.660 -0.000 0.000 0.308 99 W C 2.618 179.135 176.519 -0.004 0.000 1.183 99 W CA 0.560 57.909 57.345 0.007 0.000 1.340 99 W CB -0.926 28.543 29.460 0.014 0.000 1.138 99 W HN 0.157 nan 8.180 nan 0.000 0.510 100 G N 0.767 109.710 108.800 0.239 0.000 2.469 100 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.220 100 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.220 100 G C 1.536 176.489 174.900 0.088 0.000 1.136 100 G CA 1.211 46.386 45.100 0.125 0.000 0.759 100 G HN 0.047 nan 8.290 nan 0.000 0.562 101 K N 0.325 120.769 120.400 0.073 0.000 1.984 101 K HA 0.065 4.385 4.320 -0.000 0.000 0.209 101 K C 2.560 179.198 176.600 0.062 0.000 1.046 101 K CA 0.885 57.199 56.287 0.045 0.000 0.934 101 K CB -0.470 32.039 32.500 0.014 0.000 0.717 101 K HN 0.358 nan 8.250 nan 0.000 0.438 102 L N -0.400 120.884 121.223 0.101 0.000 2.265 102 L HA -0.091 4.248 4.340 -0.000 0.000 0.215 102 L C 1.445 178.374 176.870 0.099 0.000 1.117 102 L CA 1.205 56.112 54.840 0.110 0.000 0.782 102 L CB -0.214 41.958 42.059 0.188 0.000 0.914 102 L HN 0.689 nan 8.230 nan 0.000 0.441 103 G N -1.003 107.861 108.800 0.107 0.000 2.168 103 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 103 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 103 G C 0.118 175.052 174.900 0.057 0.000 0.997 103 G CA -0.167 44.975 45.100 0.069 0.000 0.658 103 G HN 0.040 nan 8.290 nan 0.000 0.513 104 V N 1.476 121.440 119.914 0.084 0.000 2.508 104 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 104 V C 0.859 176.878 176.094 -0.125 0.000 1.041 104 V CA 0.685 62.962 62.300 -0.039 0.000 1.016 104 V CB 1.415 33.177 31.823 -0.102 0.000 0.984 104 V HN 0.276 nan 8.190 nan 0.000 0.478 105 D N 2.245 122.544 120.400 -0.168 0.000 2.431 105 D HA 0.114 4.754 4.640 -0.000 0.000 0.227 105 D C -0.194 175.737 176.300 -0.614 0.000 1.030 105 D CA 0.809 54.607 54.000 -0.337 0.000 0.897 105 D CB 0.434 41.019 40.800 -0.358 0.000 1.058 105 D HN 0.566 nan 8.370 nan 0.000 0.500 106 Y N 0.565 120.742 120.300 -0.205 0.000 2.328 106 Y HA 0.490 5.040 4.550 -0.000 0.000 0.336 106 Y C -0.165 175.530 175.900 -0.341 0.000 0.960 106 Y CA -0.866 57.105 58.100 -0.215 0.000 1.134 106 Y CB 2.208 40.571 38.460 -0.160 0.000 1.166 106 Y HN -0.394 nan 8.280 nan 0.000 0.464 107 V N 5.517 125.277 119.914 -0.256 0.000 2.495 107 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 107 V C -0.256 175.712 176.094 -0.209 0.000 1.031 107 V CA -0.904 61.133 62.300 -0.439 0.000 0.871 107 V CB 1.822 33.181 31.823 -0.773 0.000 0.988 107 V HN 0.605 nan 8.190 nan 0.000 0.432 108 I N 3.932 124.409 120.570 -0.155 0.000 2.307 108 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 108 I C 0.103 176.240 176.117 0.035 0.000 1.021 108 I CA -0.363 60.922 61.300 -0.026 0.000 1.224 108 I CB 1.286 39.289 38.000 0.006 0.000 1.376 108 I HN 0.513 nan 8.210 nan 0.000 0.470 109 E N 5.293 125.549 120.200 0.093 0.000 1.932 109 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 109 E C 0.228 176.960 176.600 0.219 0.000 1.099 109 E CA -0.307 56.221 56.400 0.214 0.000 0.970 109 E CB 0.291 30.157 29.700 0.277 0.000 1.143 109 E HN 0.540 nan 8.360 nan 0.000 0.441 110 S N 1.019 116.851 115.700 0.221 0.000 2.562 110 S HA 0.035 4.505 4.470 -0.000 0.000 0.246 110 S C 1.162 175.874 174.600 0.187 0.000 1.056 110 S CA 0.083 58.400 58.200 0.195 0.000 1.042 110 S CB -0.070 63.243 63.200 0.189 0.000 0.822 110 S HN 0.363 nan 8.310 nan 0.000 0.465 111 T N -2.008 112.668 114.554 0.205 0.000 2.894 111 T HA 0.365 4.715 4.350 -0.000 0.000 0.258 111 T C 1.811 176.530 174.700 0.033 0.000 1.043 111 T CA 0.979 63.162 62.100 0.138 0.000 1.141 111 T CB -0.869 68.082 68.868 0.139 0.000 0.873 111 T HN 1.361 nan 8.240 nan 0.000 0.449 112 G N 0.885 109.695 108.800 0.017 0.000 2.132 112 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.234 112 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.234 112 G C 0.556 175.376 174.900 -0.133 0.000 0.989 112 G CA 0.340 45.425 45.100 -0.026 0.000 0.676 112 G HN 0.553 nan 8.290 nan 0.000 0.522 113 L N -1.469 119.547 121.223 -0.345 0.000 2.575 113 L HA 0.428 4.768 4.340 -0.000 0.000 0.228 113 L C 0.794 177.317 176.870 -0.578 0.000 1.075 113 L CA 0.221 54.701 54.840 -0.600 0.000 0.867 113 L CB 0.208 41.655 42.059 -1.019 0.000 1.097 113 L HN 0.153 nan 8.230 nan 0.000 0.485 114 F N -0.691 119.306 119.950 0.078 0.000 2.798 114 F HA 0.180 4.707 4.527 -0.000 0.000 0.333 114 F C 1.748 177.597 175.800 0.081 0.000 1.324 114 F CA -0.527 57.515 58.000 0.069 0.000 1.183 114 F CB -0.528 38.511 39.000 0.065 0.000 1.132 114 F HN -0.123 nan 8.300 nan 0.000 0.521 115 T N -4.148 110.491 114.554 0.142 0.000 3.072 115 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 115 T C 0.420 175.188 174.700 0.114 0.000 1.127 115 T CA 0.342 62.513 62.100 0.118 0.000 1.107 115 T CB -0.319 68.588 68.868 0.065 0.000 0.910 115 T HN 0.268 nan 8.240 nan 0.000 0.513 116 D N 0.755 121.226 120.400 0.119 0.000 2.308 116 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 116 D C 1.308 177.676 176.300 0.114 0.000 1.127 116 D CA -0.520 53.540 54.000 0.100 0.000 0.876 116 D CB 1.269 42.121 40.800 0.086 0.000 1.176 116 D HN 0.006 nan 8.370 nan 0.000 0.446 117 K N 3.127 123.585 120.400 0.097 0.000 2.159 117 K HA -0.275 4.045 4.320 -0.000 0.000 0.217 117 K C 1.219 177.873 176.600 0.090 0.000 1.048 117 K CA 1.969 58.314 56.287 0.097 0.000 0.941 117 K CB -0.541 32.008 32.500 0.082 0.000 0.738 117 K HN 0.564 nan 8.250 nan 0.000 0.469 118 L N 0.560 121.827 121.223 0.075 0.000 2.095 118 L HA 0.016 4.356 4.340 -0.000 0.000 0.204 118 L C 2.144 179.041 176.870 0.044 0.000 1.080 118 L CA 1.679 56.552 54.840 0.055 0.000 0.759 118 L CB -0.404 41.682 42.059 0.045 0.000 0.914 118 L HN 0.154 nan 8.230 nan 0.000 0.439 119 K N -0.302 120.138 120.400 0.066 0.000 2.283 119 K HA 0.010 4.330 4.320 -0.000 0.000 0.202 119 K C 2.077 178.663 176.600 -0.024 0.000 1.048 119 K CA 1.028 57.336 56.287 0.035 0.000 0.948 119 K CB -0.232 32.364 32.500 0.161 0.000 0.742 119 K HN 0.278 nan 8.250 nan 0.000 0.458 120 A N 1.795 124.662 122.820 0.079 0.000 1.968 120 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 120 A C 1.760 179.414 177.584 0.116 0.000 1.169 120 A CA 1.057 53.172 52.037 0.131 0.000 0.638 120 A CB -0.182 18.930 19.000 0.186 0.000 0.812 120 A HN 0.261 nan 8.150 nan 0.000 0.446 121 E N -0.407 119.837 120.200 0.074 0.000 2.338 121 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 121 E C 1.959 178.581 176.600 0.036 0.000 1.007 121 E CA 0.392 56.833 56.400 0.068 0.000 0.849 121 E CB -0.286 29.441 29.700 0.044 0.000 0.774 121 E HN 0.636 nan 8.360 nan 0.000 0.506 122 G N 1.004 109.779 108.800 -0.041 0.000 2.485 122 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 122 G C 1.261 176.127 174.900 -0.056 0.000 1.115 122 G CA 0.800 45.833 45.100 -0.112 0.000 0.751 122 G HN 0.329 nan 8.290 nan 0.000 0.567 123 H N 0.078 119.204 119.070 0.094 0.000 2.395 123 H HA 0.118 4.674 4.556 -0.000 0.000 0.299 123 H C 2.710 178.184 175.328 0.243 0.000 1.070 123 H CA 0.769 56.974 56.048 0.261 0.000 1.356 123 H CB 0.004 29.933 29.762 0.279 0.000 1.401 123 H HN 0.348 nan 8.280 nan 0.000 0.524 124 I N 0.797 121.511 120.570 0.240 0.000 2.252 124 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 124 I C 2.302 178.478 176.117 0.099 0.000 1.102 124 I CA 1.176 62.559 61.300 0.138 0.000 1.385 124 I CB -0.108 37.947 38.000 0.090 0.000 1.064 124 I HN 0.102 nan 8.210 nan 0.000 0.414 125 K N 0.799 121.243 120.400 0.073 0.000 2.057 125 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 125 K C 1.961 178.592 176.600 0.051 0.000 1.049 125 K CA 1.487 57.798 56.287 0.039 0.000 0.931 125 K CB -0.480 32.027 32.500 0.012 0.000 0.714 125 K HN 0.401 nan 8.250 nan 0.000 0.440 126 G N -1.136 107.714 108.800 0.083 0.000 2.776 126 G HA2 0.086 4.046 3.960 -0.000 0.000 0.209 126 G HA3 0.086 4.046 3.960 -0.000 0.000 0.209 126 G C 0.829 175.820 174.900 0.151 0.000 1.145 126 G CA 0.693 45.838 45.100 0.075 0.000 0.791 126 G HN 0.471 nan 8.290 nan 0.000 0.530 127 G N -1.346 107.564 108.800 0.182 0.000 2.705 127 G HA2 0.204 4.164 3.960 -0.000 0.000 0.193 127 G HA3 0.204 4.164 3.960 -0.000 0.000 0.193 127 G C 0.563 175.551 174.900 0.146 0.000 1.015 127 G CA 0.043 45.245 45.100 0.170 0.000 0.743 127 G HN 1.123 nan 8.290 nan 0.000 0.476 128 A N 0.785 123.705 122.820 0.167 0.000 2.462 128 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 128 A C 1.181 178.730 177.584 -0.059 0.000 1.076 128 A CA 1.259 53.269 52.037 -0.044 0.000 0.773 128 A CB 0.662 19.547 19.000 -0.191 0.000 1.010 128 A HN 0.399 nan 8.150 nan 0.000 0.493 129 K N 0.154 120.454 120.400 -0.167 0.000 2.314 129 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 129 K C -0.150 176.394 176.600 -0.093 0.000 1.045 129 K CA 0.874 57.090 56.287 -0.118 0.000 0.988 129 K CB 0.043 32.424 32.500 -0.198 0.000 0.783 129 K HN 0.579 nan 8.250 nan 0.000 0.484 130 K N 0.383 120.639 120.400 -0.239 0.000 2.532 130 K HA 0.350 4.670 4.320 -0.000 0.000 0.265 130 K C -1.518 175.036 176.600 -0.076 0.000 0.948 130 K CA -0.760 55.452 56.287 -0.125 0.000 0.842 130 K CB 2.524 34.919 32.500 -0.176 0.000 1.392 130 K HN -0.212 nan 8.250 nan 0.000 0.436 131 V N 1.546 121.478 119.914 0.029 0.000 2.623 131 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 131 V C -0.820 175.311 176.094 0.062 0.000 1.054 131 V CA -0.952 61.367 62.300 0.031 0.000 0.882 131 V CB 2.250 34.132 31.823 0.099 0.000 1.002 131 V HN 0.451 nan 8.190 nan 0.000 0.424 132 V N 6.287 126.224 119.914 0.039 0.000 2.328 132 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 132 V C -0.030 176.110 176.094 0.076 0.000 1.021 132 V CA -0.374 61.948 62.300 0.037 0.000 0.838 132 V CB 1.352 33.172 31.823 -0.005 0.000 0.999 132 V HN 0.683 nan 8.190 nan 0.000 0.447 133 I N 4.192 124.825 120.570 0.105 0.000 2.352 133 I HA 0.159 4.329 4.170 -0.000 0.000 0.290 133 I C 1.203 177.416 176.117 0.160 0.000 1.036 133 I CA 0.082 61.468 61.300 0.142 0.000 1.336 133 I CB 1.671 39.757 38.000 0.142 0.000 1.407 133 I HN 0.719 nan 8.210 nan 0.000 0.497 134 S N 5.321 121.137 115.700 0.194 0.000 3.227 134 S HA 0.581 5.051 4.470 -0.000 0.000 0.249 134 S C 0.121 174.836 174.600 0.191 0.000 1.322 134 S CA -0.267 58.115 58.200 0.304 0.000 1.253 134 S CB -0.471 62.910 63.200 0.302 0.000 1.076 134 S HN 0.774 nan 8.310 nan 0.000 0.471 135 A N 0.775 123.692 122.820 0.161 0.000 2.569 135 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 135 A C -3.377 174.254 177.584 0.078 0.000 1.032 135 A CA -1.477 50.599 52.037 0.066 0.000 0.669 135 A CB 0.101 19.126 19.000 0.041 0.000 1.290 135 A HN 0.301 nan 8.150 nan 0.000 0.422 136 P HA 0.430 nan 4.420 nan 0.000 0.268 136 P C -0.400 176.928 177.300 0.047 0.000 1.205 136 P CA 0.449 63.575 63.100 0.043 0.000 0.771 136 P CB 0.951 32.665 31.700 0.023 0.000 0.858 137 A N 2.365 125.213 122.820 0.048 0.000 2.374 137 A HA 0.688 5.008 4.320 -0.000 0.000 0.317 137 A C -0.142 177.470 177.584 0.046 0.000 1.094 137 A CA -0.389 51.681 52.037 0.056 0.000 0.765 137 A CB 1.010 20.052 19.000 0.071 0.000 1.268 137 A HN 0.513 nan 8.150 nan 0.000 0.438 138 S N 0.102 115.833 115.700 0.050 0.000 2.651 138 S HA 0.717 5.187 4.470 -0.000 0.000 0.291 138 S C 0.791 175.422 174.600 0.051 0.000 1.141 138 S CA 0.006 58.232 58.200 0.044 0.000 1.027 138 S CB 1.347 64.571 63.200 0.039 0.000 1.043 138 S HN 2.592 nan 8.310 nan 0.000 0.530 139 G N -0.159 108.668 108.800 0.045 0.000 2.136 139 G HA2 0.246 4.206 3.960 -0.000 0.000 0.242 139 G HA3 0.246 4.206 3.960 -0.000 0.000 0.242 139 G C 0.950 175.881 174.900 0.052 0.000 0.989 139 G CA 0.167 45.296 45.100 0.048 0.000 0.682 139 G HN 2.401 nan 8.290 nan 0.000 0.522 140 G N -1.396 107.433 108.800 0.049 0.000 2.291 140 G HA2 0.304 4.264 3.960 -0.000 0.000 0.271 140 G HA3 0.304 4.264 3.960 -0.000 0.000 0.271 140 G C 0.536 175.477 174.900 0.068 0.000 1.099 140 G CA 0.954 46.086 45.100 0.054 0.000 0.919 140 G HN 2.243 nan 8.290 nan 0.000 0.496 141 A N -0.447 122.411 122.820 0.063 0.000 2.302 141 A HA 0.808 5.128 4.320 -0.000 0.000 0.285 141 A C 0.562 178.162 177.584 0.026 0.000 1.105 141 A CA -0.233 51.845 52.037 0.069 0.000 0.816 141 A CB 0.792 19.837 19.000 0.076 0.000 1.067 141 A HN 0.758 nan 8.150 nan 0.000 0.489 142 K N 1.349 121.744 120.400 -0.008 0.000 2.338 142 K HA 0.288 4.608 4.320 -0.000 0.000 0.290 142 K C -0.494 176.058 176.600 -0.080 0.000 1.069 142 K CA 0.423 56.635 56.287 -0.125 0.000 0.941 142 K CB -0.258 32.005 32.500 -0.395 0.000 1.023 142 K HN 0.565 nan 8.250 nan 0.000 0.477 143 T N 5.942 120.455 114.554 -0.068 0.000 2.749 143 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 143 T C 0.074 174.724 174.700 -0.083 0.000 0.936 143 T CA -0.272 61.798 62.100 -0.050 0.000 1.060 143 T CB 0.052 68.902 68.868 -0.029 0.000 0.904 143 T HN 0.443 nan 8.240 nan 0.000 0.500 144 I N 3.378 123.896 120.570 -0.087 0.000 2.478 144 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 144 I C -0.585 175.458 176.117 -0.123 0.000 1.042 144 I CA -1.074 60.152 61.300 -0.122 0.000 1.067 144 I CB 2.115 40.032 38.000 -0.139 0.000 1.233 144 I HN 0.281 nan 8.210 nan 0.000 0.431 145 V N 6.470 126.304 119.914 -0.133 0.000 2.370 145 V HA 0.337 4.456 4.120 -0.000 0.000 0.279 145 V C 0.555 176.549 176.094 -0.167 0.000 1.029 145 V CA -0.711 61.512 62.300 -0.128 0.000 0.870 145 V CB 1.288 33.050 31.823 -0.102 0.000 0.984 145 V HN 0.609 nan 8.190 nan 0.000 0.451 146 M N 3.167 122.660 119.600 -0.179 0.000 2.249 146 M HA 0.230 4.710 4.480 -0.000 0.000 0.340 146 M C 1.457 177.672 176.300 -0.141 0.000 1.166 146 M CA 1.249 56.428 55.300 -0.202 0.000 1.115 146 M CB -0.232 32.253 32.600 -0.193 0.000 1.606 146 M HN 1.067 nan 8.290 nan 0.000 0.448 147 G N 2.231 110.947 108.800 -0.140 0.000 2.179 147 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 147 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 147 G C 0.480 175.346 174.900 -0.057 0.000 0.977 147 G CA 0.359 45.429 45.100 -0.051 0.000 0.641 147 G HN 0.564 nan 8.290 nan 0.000 0.533 148 V N 0.027 119.837 119.914 -0.172 0.000 3.159 148 V HA 0.227 4.347 4.120 -0.000 0.000 0.234 148 V C 1.381 177.276 176.094 -0.331 0.000 1.313 148 V CA 1.534 63.616 62.300 -0.362 0.000 1.271 148 V CB 0.538 32.174 31.823 -0.312 0.000 1.053 148 V HN 0.707 nan 8.190 nan 0.000 0.476 149 N N -0.029 118.504 118.700 -0.278 0.000 2.073 149 N HA -0.051 4.689 4.740 -0.000 0.000 0.227 149 N C 1.361 176.634 175.510 -0.394 0.000 1.367 149 N CA 0.255 53.069 53.050 -0.393 0.000 0.775 149 N CB -0.137 38.160 38.487 -0.315 0.000 1.234 149 N HN 0.439 nan 8.380 nan 0.000 0.512 150 Q N 1.590 121.202 119.800 -0.313 0.000 2.364 150 Q HA -0.215 4.124 4.340 -0.000 0.000 0.209 150 Q C 1.063 177.011 176.000 -0.086 0.000 0.977 150 Q CA 1.743 57.341 55.803 -0.341 0.000 0.885 150 Q CB -1.199 27.061 28.738 -0.797 0.000 0.941 150 Q HN 0.779 nan 8.270 nan 0.000 0.464 151 H N -0.002 119.076 119.070 0.014 0.000 2.543 151 H HA 0.082 4.638 4.556 -0.000 0.000 0.286 151 H C 0.945 176.373 175.328 0.167 0.000 1.037 151 H CA 1.363 57.510 56.048 0.165 0.000 1.250 151 H CB -0.132 29.682 29.762 0.086 0.000 1.373 151 H HN 0.453 nan 8.280 nan 0.000 0.580 152 E N -0.266 119.875 120.200 -0.098 0.000 2.442 152 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 152 E C -0.358 176.348 176.600 0.177 0.000 1.030 152 E CA -0.231 56.171 56.400 0.003 0.000 0.869 152 E CB 0.039 29.653 29.700 -0.143 0.000 0.857 152 E HN 0.502 nan 8.360 nan 0.000 0.505 153 Y N 2.702 123.079 120.300 0.127 0.000 2.632 153 Y HA -0.017 4.533 4.550 -0.000 0.000 0.329 153 Y C -0.184 175.861 175.900 0.243 0.000 1.174 153 Y CA -0.682 57.558 58.100 0.233 0.000 1.469 153 Y CB 0.462 39.069 38.460 0.244 0.000 1.242 153 Y HN -0.218 nan 8.280 nan 0.000 0.540 154 S N 6.606 122.046 115.700 -0.434 0.000 2.605 154 S HA 0.432 4.902 4.470 -0.000 0.000 0.308 154 S C -2.366 171.753 174.600 -0.801 0.000 1.113 154 S CA -1.562 56.303 58.200 -0.559 0.000 1.049 154 S CB 2.293 65.307 63.200 -0.310 0.000 1.001 154 S HN 0.506 nan 8.310 nan 0.000 0.480 155 P HA -0.072 nan 4.420 nan 0.000 0.218 155 P C 1.412 178.528 177.300 -0.307 0.000 1.146 155 P CA 1.566 64.392 63.100 -0.456 0.000 0.813 155 P CB 0.064 31.634 31.700 -0.216 0.000 0.778 156 A N -0.936 121.743 122.820 -0.235 0.000 1.855 156 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 156 A C 2.252 179.815 177.584 -0.035 0.000 1.195 156 A CA 1.918 53.901 52.037 -0.091 0.000 0.610 156 A CB -1.149 17.791 19.000 -0.100 0.000 0.837 156 A HN 0.133 nan 8.150 nan 0.000 0.444 157 S N -0.676 114.887 115.700 -0.229 0.000 2.425 157 S HA 0.037 4.507 4.470 -0.000 0.000 0.225 157 S C 0.242 174.754 174.600 -0.147 0.000 1.024 157 S CA 0.255 58.297 58.200 -0.263 0.000 0.951 157 S CB -0.259 62.617 63.200 -0.541 0.000 0.796 157 S HN 0.724 nan 8.310 nan 0.000 0.498 158 H N 0.404 119.491 119.070 0.029 0.000 2.623 158 H HA 0.396 4.952 4.556 -0.000 0.000 0.299 158 H C 0.072 175.471 175.328 0.118 0.000 1.052 158 H CA -0.364 55.761 56.048 0.128 0.000 1.231 158 H CB 0.656 30.521 29.762 0.171 0.000 1.389 158 H HN 0.199 nan 8.280 nan 0.000 0.469 159 H N 1.243 120.451 119.070 0.231 0.000 2.681 159 H HA 0.168 4.724 4.556 -0.000 0.000 0.268 159 H C 0.074 175.493 175.328 0.151 0.000 0.967 159 H CA 0.167 56.317 56.048 0.171 0.000 1.233 159 H CB 0.999 30.816 29.762 0.091 0.000 1.445 159 H HN 0.279 nan 8.280 nan 0.000 0.494 160 V N 2.404 122.475 119.914 0.262 0.000 2.293 160 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 160 V C -0.498 175.685 176.094 0.148 0.000 1.021 160 V CA -0.648 61.760 62.300 0.181 0.000 0.815 160 V CB 1.312 33.232 31.823 0.162 0.000 1.025 160 V HN -0.047 nan 8.190 nan 0.000 0.448 161 V N 3.709 123.689 119.914 0.110 0.000 2.435 161 V HA 0.462 4.582 4.120 -0.000 0.000 0.290 161 V C 0.427 176.546 176.094 0.043 0.000 1.030 161 V CA -0.331 62.003 62.300 0.056 0.000 0.881 161 V CB 2.044 33.872 31.823 0.008 0.000 0.983 161 V HN 0.799 nan 8.190 nan 0.000 0.445 162 S N 3.544 119.262 115.700 0.030 0.000 2.452 162 S HA 0.193 4.663 4.470 -0.000 0.000 0.284 162 S C 0.764 175.378 174.600 0.023 0.000 1.171 162 S CA -0.526 57.700 58.200 0.044 0.000 1.064 162 S CB 0.086 63.312 63.200 0.044 0.000 0.967 162 S HN 0.853 nan 8.310 nan 0.000 0.484 163 N N 3.866 122.597 118.700 0.050 0.000 2.413 163 N HA 0.229 4.969 4.740 -0.000 0.000 0.207 163 N C 0.680 176.260 175.510 0.116 0.000 1.206 163 N CA 0.291 53.350 53.050 0.015 0.000 0.832 163 N CB -0.377 38.067 38.487 -0.072 0.000 1.037 163 N HN 0.916 nan 8.380 nan 0.000 0.467 164 A N 0.213 123.103 122.820 0.116 0.000 6.319 164 A HA -0.249 4.071 4.320 -0.000 0.000 0.281 164 A C 0.406 178.120 177.584 0.217 0.000 2.002 164 A CA 0.773 52.883 52.037 0.121 0.000 0.752 164 A CB -1.695 17.345 19.000 0.066 0.000 1.139 164 A HN 0.620 nan 8.150 nan 0.000 0.391 165 S N -1.452 114.317 115.700 0.116 0.000 2.707 165 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 165 S C 1.542 176.189 174.600 0.078 0.000 1.179 165 S CA 0.083 58.293 58.200 0.017 0.000 0.992 165 S CB 0.734 63.928 63.200 -0.010 0.000 1.030 165 S HN 2.317 nan 8.310 nan 0.000 0.554 166 C N -0.317 118.944 119.300 -0.065 0.000 2.429 166 C HA -0.016 4.444 4.460 -0.000 0.000 0.277 166 C C 2.503 177.463 174.990 -0.049 0.000 1.262 166 C CA 1.060 60.144 59.018 0.111 0.000 1.733 166 C CB -2.302 25.540 27.740 0.169 0.000 2.010 166 C HN 0.894 nan 8.230 nan 0.000 0.483 167 T N 1.258 115.790 114.554 -0.038 0.000 2.915 167 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 167 T C 1.781 176.369 174.700 -0.186 0.000 1.071 167 T CA 2.109 64.085 62.100 -0.208 0.000 1.132 167 T CB -0.502 68.401 68.868 0.059 0.000 0.878 167 T HN 0.735 nan 8.240 nan 0.000 0.479 168 T N 2.102 116.612 114.554 -0.074 0.000 2.896 168 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 168 T C 1.827 176.487 174.700 -0.066 0.000 1.050 168 T CA 0.479 62.546 62.100 -0.055 0.000 1.140 168 T CB -0.212 68.647 68.868 -0.015 0.000 0.877 168 T HN 0.387 nan 8.240 nan 0.000 0.457 169 N N 0.514 119.193 118.700 -0.035 0.000 2.573 169 N HA -0.053 4.687 4.740 -0.000 0.000 0.187 169 N C 1.738 177.177 175.510 -0.119 0.000 1.107 169 N CA 0.458 53.484 53.050 -0.039 0.000 0.918 169 N CB -0.110 38.403 38.487 0.043 0.000 0.966 169 N HN 0.386 nan 8.380 nan 0.000 0.448 170 C N -0.375 118.763 119.300 -0.269 0.000 2.487 170 C HA 0.199 4.659 4.460 -0.000 0.000 0.311 170 C C 2.399 177.288 174.990 -0.169 0.000 1.367 170 C CA -0.256 58.573 59.018 -0.315 0.000 1.865 170 C CB -0.833 26.409 27.740 -0.831 0.000 2.277 170 C HN 0.329 nan 8.230 nan 0.000 0.521 171 L N 1.940 123.068 121.223 -0.158 0.000 2.179 171 L HA 0.321 4.661 4.340 -0.000 0.000 0.208 171 L C 2.386 179.220 176.870 -0.060 0.000 1.096 171 L CA 2.336 57.125 54.840 -0.085 0.000 0.779 171 L CB -0.729 41.288 42.059 -0.070 0.000 0.922 171 L HN 0.317 nan 8.230 nan 0.000 0.443 172 A N -0.020 122.766 122.820 -0.056 0.000 1.929 172 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 172 A C 0.015 177.602 177.584 0.004 0.000 1.176 172 A CA 1.082 53.099 52.037 -0.033 0.000 0.628 172 A CB -1.765 17.207 19.000 -0.047 0.000 0.816 172 A HN 0.397 nan 8.150 nan 0.000 0.444 173 P HA -0.214 nan 4.420 nan 0.000 0.216 173 P C 1.351 178.671 177.300 0.034 0.000 1.167 173 P CA 1.344 64.476 63.100 0.052 0.000 0.914 173 P CB -0.119 31.596 31.700 0.026 0.000 0.793 174 I N -1.392 119.165 120.570 -0.023 0.000 2.286 174 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 174 I C 2.235 178.289 176.117 -0.105 0.000 1.115 174 I CA 1.622 62.872 61.300 -0.084 0.000 1.392 174 I CB -1.491 36.457 38.000 -0.086 0.000 1.065 174 I HN -0.126 nan 8.210 nan 0.000 0.418 175 V N 0.403 120.272 119.914 -0.075 0.000 2.667 175 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 175 V C 2.531 178.631 176.094 0.010 0.000 1.065 175 V CA 1.576 63.824 62.300 -0.087 0.000 1.083 175 V CB -0.946 30.836 31.823 -0.068 0.000 0.692 175 V HN 0.424 nan 8.190 nan 0.000 0.468 176 H N 1.284 120.330 119.070 -0.039 0.000 2.299 176 H HA -0.127 4.429 4.556 -0.000 0.000 0.302 176 H C 2.165 177.523 175.328 0.050 0.000 1.078 176 H CA 2.446 58.501 56.048 0.011 0.000 1.323 176 H CB -0.399 29.385 29.762 0.037 0.000 1.381 176 H HN 0.297 nan 8.280 nan 0.000 0.498 177 V N -0.666 119.209 119.914 -0.065 0.000 2.809 177 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 177 V C 2.302 178.401 176.094 0.009 0.000 1.080 177 V CA 1.455 63.719 62.300 -0.060 0.000 1.102 177 V CB -0.830 30.971 31.823 -0.038 0.000 0.705 177 V HN 0.357 nan 8.190 nan 0.000 0.475 178 L N 1.533 122.739 121.223 -0.028 0.000 2.217 178 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 178 L C 2.806 179.733 176.870 0.095 0.000 1.107 178 L CA 1.839 56.697 54.840 0.030 0.000 0.783 178 L CB -0.752 41.163 42.059 -0.240 0.000 0.919 178 L HN 0.648 nan 8.230 nan 0.000 0.442 179 T N -3.948 110.618 114.554 0.020 0.000 3.031 179 T HA -0.101 4.249 4.350 -0.000 0.000 0.254 179 T C 1.844 176.537 174.700 -0.013 0.000 1.060 179 T CA 0.231 62.343 62.100 0.020 0.000 1.135 179 T CB 0.035 68.920 68.868 0.029 0.000 0.896 179 T HN 0.114 nan 8.240 nan 0.000 0.472 180 K N 1.024 121.391 120.400 -0.054 0.000 2.155 180 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 180 K C 1.221 177.760 176.600 -0.100 0.000 1.052 180 K CA 0.948 57.168 56.287 -0.113 0.000 0.948 180 K CB 0.161 32.509 32.500 -0.254 0.000 0.728 180 K HN 0.249 nan 8.250 nan 0.000 0.448 181 E N 0.951 121.116 120.200 -0.058 0.000 2.394 181 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 181 E C -0.347 176.022 176.600 -0.385 0.000 1.044 181 E CA -0.118 56.191 56.400 -0.153 0.000 0.939 181 E CB 0.164 29.856 29.700 -0.013 0.000 1.089 181 E HN 0.247 nan 8.360 nan 0.000 0.456 182 N N 0.289 118.862 118.700 -0.211 0.000 2.661 182 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 182 N C 0.495 175.880 175.510 -0.208 0.000 1.142 182 N CA 0.660 53.596 53.050 -0.190 0.000 0.727 182 N CB -1.426 36.950 38.487 -0.185 0.000 1.099 182 N HN 0.234 nan 8.380 nan 0.000 0.558 183 F N 0.601 120.546 119.950 -0.008 0.000 2.113 183 F HA 0.061 4.588 4.527 -0.000 0.000 0.297 183 F C 2.074 177.912 175.800 0.063 0.000 1.103 183 F CA 1.412 59.433 58.000 0.036 0.000 1.248 183 F CB -0.458 38.566 39.000 0.041 0.000 0.999 183 F HN 0.219 nan 8.300 nan 0.000 0.475 184 G N 1.049 109.993 108.800 0.240 0.000 2.778 184 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 184 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 184 G C -0.599 174.385 174.900 0.140 0.000 1.309 184 G CA -0.345 44.832 45.100 0.129 0.000 0.904 184 G HN 0.671 nan 8.290 nan 0.000 0.593 185 I N -0.565 120.042 120.570 0.061 0.000 2.328 185 I HA 0.580 4.750 4.170 -0.000 0.000 0.287 185 I C 0.926 177.098 176.117 0.091 0.000 1.012 185 I CA -0.749 60.604 61.300 0.090 0.000 1.195 185 I CB 1.670 39.646 38.000 -0.040 0.000 1.350 185 I HN 0.843 nan 8.210 nan 0.000 0.464 186 E N 5.195 125.470 120.200 0.124 0.000 2.001 186 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 186 E C 0.295 176.937 176.600 0.069 0.000 1.002 186 E CA 1.997 58.451 56.400 0.089 0.000 0.819 186 E CB 0.242 29.999 29.700 0.096 0.000 0.769 186 E HN 0.868 nan 8.360 nan 0.000 0.454 187 T N -2.846 111.751 114.554 0.071 0.000 2.865 187 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 187 T C -0.242 174.488 174.700 0.051 0.000 1.119 187 T CA -0.466 61.664 62.100 0.050 0.000 1.007 187 T CB 2.075 70.970 68.868 0.044 0.000 1.225 187 T HN 0.325 nan 8.240 nan 0.000 0.515 188 G N 0.256 109.078 108.800 0.036 0.000 2.596 188 G HA2 0.519 4.478 3.960 -0.000 0.000 0.296 188 G HA3 0.519 4.478 3.960 -0.000 0.000 0.296 188 G C -2.384 172.530 174.900 0.025 0.000 1.513 188 G CA -0.768 44.354 45.100 0.035 0.000 0.851 188 G HN 0.684 nan 8.290 nan 0.000 0.548 189 L N 1.139 122.375 121.223 0.022 0.000 2.333 189 L HA 0.920 5.260 4.340 -0.000 0.000 0.269 189 L C 0.304 177.194 176.870 0.033 0.000 1.010 189 L CA -1.022 53.833 54.840 0.025 0.000 0.818 189 L CB 1.861 43.939 42.059 0.031 0.000 1.306 189 L HN 0.898 nan 8.230 nan 0.000 0.430 190 M N -0.227 119.392 119.600 0.031 0.000 2.572 190 M HA 0.849 5.329 4.480 -0.000 0.000 0.299 190 M C -0.911 175.418 176.300 0.049 0.000 1.205 190 M CA -0.204 55.121 55.300 0.041 0.000 0.876 190 M CB 2.370 34.989 32.600 0.032 0.000 1.728 190 M HN 0.339 nan 8.290 nan 0.000 0.458 191 T N 0.897 115.495 114.554 0.074 0.000 2.861 191 T HA 0.585 4.935 4.350 -0.000 0.000 0.287 191 T C -1.120 173.651 174.700 0.119 0.000 1.003 191 T CA -0.582 61.584 62.100 0.109 0.000 0.977 191 T CB 1.821 70.802 68.868 0.188 0.000 0.996 191 T HN 0.814 nan 8.240 nan 0.000 0.448 192 T N 2.762 117.404 114.554 0.145 0.000 2.797 192 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 192 T C -0.607 174.214 174.700 0.202 0.000 0.991 192 T CA -0.641 61.565 62.100 0.176 0.000 0.979 192 T CB 0.113 69.148 68.868 0.278 0.000 0.943 192 T HN 0.315 nan 8.240 nan 0.000 0.444 193 I N 6.392 127.030 120.570 0.113 0.000 2.301 193 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 193 I C 0.324 176.484 176.117 0.071 0.000 1.046 193 I CA -0.264 61.096 61.300 0.101 0.000 1.282 193 I CB 0.443 38.425 38.000 -0.030 0.000 1.409 193 I HN 0.568 nan 8.210 nan 0.000 0.484 194 H N 4.914 124.003 119.070 0.033 0.000 2.637 194 H HA 0.473 5.029 4.556 -0.000 0.000 0.363 194 H C -0.643 174.682 175.328 -0.006 0.000 1.131 194 H CA -0.599 55.444 56.048 -0.008 0.000 1.183 194 H CB 1.950 31.742 29.762 0.051 0.000 1.637 194 H HN 0.442 nan 8.280 nan 0.000 0.531 195 S N 3.056 118.756 115.700 0.000 0.000 2.572 195 S HA 0.059 4.529 4.470 -0.000 0.000 0.279 195 S C -0.449 174.238 174.600 0.145 0.000 1.341 195 S CA -0.350 57.828 58.200 -0.038 0.000 1.043 195 S CB -0.210 62.870 63.200 -0.200 0.000 0.887 195 S HN 0.437 nan 8.310 nan 0.000 0.516 196 Y N 1.115 121.497 120.300 0.137 0.000 2.480 196 Y HA 0.500 5.050 4.550 -0.000 0.000 0.338 196 Y C 0.748 176.715 175.900 0.111 0.000 1.220 196 Y CA -1.085 57.084 58.100 0.115 0.000 1.430 196 Y CB -0.611 37.893 38.460 0.074 0.000 1.311 196 Y HN 0.567 nan 8.280 nan 0.000 0.575 197 T N -1.425 113.335 114.554 0.344 0.000 2.905 197 T HA 0.665 5.015 4.350 -0.000 0.000 0.283 197 T C 1.163 175.977 174.700 0.190 0.000 1.031 197 T CA -0.601 61.643 62.100 0.240 0.000 1.002 197 T CB 1.336 70.296 68.868 0.154 0.000 1.200 197 T HN 0.907 nan 8.240 nan 0.000 0.560 198 A N 0.759 123.664 122.820 0.142 0.000 1.986 198 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 198 A C 2.214 179.838 177.584 0.066 0.000 1.171 198 A CA 2.183 54.280 52.037 0.100 0.000 0.640 198 A CB -1.733 17.319 19.000 0.087 0.000 0.811 198 A HN 1.117 nan 8.150 nan 0.000 0.451 199 T N -2.530 112.059 114.554 0.058 0.000 3.252 199 T HA 0.231 4.581 4.350 -0.000 0.000 0.250 199 T C 0.567 175.285 174.700 0.030 0.000 1.123 199 T CA 0.169 62.290 62.100 0.035 0.000 1.006 199 T CB -0.162 68.719 68.868 0.022 0.000 0.992 199 T HN 0.573 nan 8.240 nan 0.000 0.547 200 Q N 0.189 120.010 119.800 0.035 0.000 2.306 200 Q HA 0.644 4.984 4.340 -0.000 0.000 0.269 200 Q C -1.080 174.904 176.000 -0.028 0.000 1.053 200 Q CA -1.096 54.714 55.803 0.011 0.000 0.879 200 Q CB 1.454 30.210 28.738 0.030 0.000 1.344 200 Q HN 0.036 nan 8.270 nan 0.000 0.464 201 K N -0.034 120.338 120.400 -0.048 0.000 2.221 201 K HA 0.205 4.525 4.320 -0.000 0.000 0.258 201 K C 0.587 177.129 176.600 -0.097 0.000 0.944 201 K CA -0.150 56.102 56.287 -0.059 0.000 0.823 201 K CB 1.449 33.926 32.500 -0.037 0.000 1.113 201 K HN 0.709 nan 8.250 nan 0.000 0.431 202 T N -1.396 113.101 114.554 -0.095 0.000 2.746 202 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 202 T C 1.040 175.695 174.700 -0.076 0.000 1.039 202 T CA 1.171 63.208 62.100 -0.106 0.000 1.142 202 T CB -0.456 68.366 68.868 -0.076 0.000 0.866 202 T HN 0.313 nan 8.240 nan 0.000 0.444 203 V N -0.898 118.985 119.914 -0.053 0.000 3.158 203 V HA 0.629 4.749 4.120 -0.000 0.000 0.315 203 V C -1.329 174.742 176.094 -0.038 0.000 1.148 203 V CA -1.701 60.574 62.300 -0.041 0.000 1.042 203 V CB 1.339 33.143 31.823 -0.032 0.000 1.101 203 V HN 0.069 nan 8.190 nan 0.000 0.448 204 D N 1.361 121.741 120.400 -0.033 0.000 2.434 204 D HA 0.524 5.164 4.640 -0.000 0.000 0.252 204 D C 0.441 176.717 176.300 -0.040 0.000 1.185 204 D CA 1.429 55.409 54.000 -0.034 0.000 0.886 204 D CB 0.811 41.591 40.800 -0.033 0.000 1.148 204 D HN 1.105 nan 8.370 nan 0.000 0.483 205 G N 0.360 109.134 108.800 -0.042 0.000 2.911 205 G HA2 0.497 4.457 3.960 -0.000 0.000 0.299 205 G HA3 0.497 4.457 3.960 -0.000 0.000 0.299 205 G C -1.128 173.740 174.900 -0.054 0.000 1.283 205 G CA -0.691 44.382 45.100 -0.045 0.000 0.805 205 G HN 0.355 nan 8.290 nan 0.000 0.548 206 V N 0.821 120.707 119.914 -0.047 0.000 2.461 206 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 206 V C 0.233 176.312 176.094 -0.025 0.000 1.047 206 V CA -0.110 62.160 62.300 -0.051 0.000 0.955 206 V CB 0.947 32.745 31.823 -0.042 0.000 0.988 206 V HN 0.690 nan 8.190 nan 0.000 0.471 207 S N 4.356 120.045 115.700 -0.019 0.000 2.536 207 S HA 0.452 4.922 4.470 -0.000 0.000 0.246 207 S C 0.206 174.854 174.600 0.079 0.000 1.077 207 S CA -0.559 57.661 58.200 0.032 0.000 1.091 207 S CB 0.798 64.027 63.200 0.049 0.000 1.148 207 S HN 0.592 nan 8.310 nan 0.000 0.447 208 L N 4.182 125.461 121.223 0.093 0.000 2.270 208 L HA 0.205 4.545 4.340 -0.000 0.000 0.210 208 L C 2.263 179.315 176.870 0.303 0.000 1.104 208 L CA 0.693 55.636 54.840 0.171 0.000 0.804 208 L CB -0.030 42.091 42.059 0.104 0.000 0.937 208 L HN 0.533 nan 8.230 nan 0.000 0.450 209 K N -0.807 119.702 120.400 0.182 0.000 2.137 209 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 209 K C 0.031 176.692 176.600 0.102 0.000 1.052 209 K CA 0.588 56.946 56.287 0.117 0.000 0.961 209 K CB 0.126 32.662 32.500 0.060 0.000 0.741 209 K HN 0.039 nan 8.250 nan 0.000 0.452 210 D N -1.096 119.390 120.400 0.144 0.000 2.549 210 D HA 0.087 4.727 4.640 -0.000 0.000 0.251 210 D C 0.048 176.511 176.300 0.272 0.000 1.153 210 D CA -0.588 53.488 54.000 0.128 0.000 0.861 210 D CB 0.622 41.454 40.800 0.053 0.000 1.207 210 D HN -0.102 nan 8.370 nan 0.000 0.543 211 W N 3.154 124.448 121.300 -0.010 0.000 2.355 211 W HA -0.026 4.634 4.660 -0.000 0.000 0.309 211 W C 1.938 178.455 176.519 -0.004 0.000 1.206 211 W CA 0.520 57.861 57.345 -0.006 0.000 1.284 211 W CB -0.399 29.058 29.460 -0.005 0.000 1.145 211 W HN 0.489 nan 8.180 nan 0.000 0.502 212 R N -0.693 119.947 120.500 0.232 0.000 2.120 212 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 212 R C 2.316 178.671 176.300 0.091 0.000 1.123 212 R CA 1.383 57.563 56.100 0.133 0.000 0.975 212 R CB -1.327 29.032 30.300 0.097 0.000 0.866 212 R HN 0.228 nan 8.270 nan 0.000 0.446 213 G N 0.462 109.313 108.800 0.086 0.000 2.586 213 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 213 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 213 G C 1.201 176.126 174.900 0.040 0.000 1.128 213 G CA 0.670 45.805 45.100 0.057 0.000 0.774 213 G HN 0.458 nan 8.290 nan 0.000 0.543 214 G N -0.376 108.446 108.800 0.037 0.000 3.088 214 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 214 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 214 G C 0.898 175.795 174.900 -0.005 0.000 1.159 214 G CA -0.533 44.570 45.100 0.006 0.000 0.760 214 G HN 0.138 nan 8.290 nan 0.000 0.550 215 R N 0.637 121.143 120.500 0.010 0.000 2.679 215 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 215 R C 0.453 176.748 176.300 -0.008 0.000 1.076 215 R CA -0.246 55.857 56.100 0.004 0.000 1.160 215 R CB 0.437 30.753 30.300 0.026 0.000 1.054 215 R HN 0.098 nan 8.270 nan 0.000 0.507 216 A N 1.637 124.447 122.820 -0.017 0.000 2.553 216 A HA 0.189 4.509 4.320 -0.000 0.000 0.258 216 A C 1.365 178.927 177.584 -0.038 0.000 1.069 216 A CA 0.727 52.741 52.037 -0.038 0.000 0.767 216 A CB -0.023 18.960 19.000 -0.030 0.000 0.997 216 A HN 0.841 nan 8.150 nan 0.000 0.512 217 A N 3.164 125.927 122.820 -0.094 0.000 1.902 217 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 217 A C 1.981 179.529 177.584 -0.060 0.000 1.181 217 A CA 1.837 53.807 52.037 -0.112 0.000 0.623 217 A CB -0.388 18.430 19.000 -0.303 0.000 0.818 217 A HN 1.770 nan 8.150 nan 0.000 0.443 218 A N -1.412 121.324 122.820 -0.140 0.000 2.415 218 A HA 0.502 4.821 4.320 -0.000 0.000 0.248 218 A C 0.910 178.525 177.584 0.051 0.000 1.299 218 A CA 0.782 52.817 52.037 -0.003 0.000 0.899 218 A CB -0.041 18.910 19.000 -0.080 0.000 0.997 218 A HN 0.954 nan 8.150 nan 0.000 0.506 219 V N -0.614 119.322 119.914 0.036 0.000 3.663 219 V HA 0.280 4.399 4.120 -0.000 0.000 0.353 219 V C -1.142 174.975 176.094 0.039 0.000 1.551 219 V CA -0.243 62.077 62.300 0.035 0.000 1.331 219 V CB -0.244 31.587 31.823 0.013 0.000 1.059 219 V HN 0.513 nan 8.190 nan 0.000 0.502 220 N N 0.365 119.099 118.700 0.056 0.000 2.329 220 N HA 0.547 5.287 4.740 -0.000 0.000 0.282 220 N C -1.206 174.357 175.510 0.088 0.000 1.198 220 N CA -0.386 52.702 53.050 0.062 0.000 0.790 220 N CB 2.759 41.281 38.487 0.058 0.000 1.579 220 N HN 0.120 nan 8.380 nan 0.000 0.475 221 I N 2.228 122.851 120.570 0.089 0.000 2.297 221 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 221 I C -0.020 176.202 176.117 0.175 0.000 1.033 221 I CA -0.304 61.070 61.300 0.124 0.000 1.253 221 I CB 0.643 38.678 38.000 0.058 0.000 1.396 221 I HN 0.272 nan 8.210 nan 0.000 0.476 222 I N 9.191 129.876 120.570 0.191 0.000 2.306 222 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 222 I C -2.187 174.037 176.117 0.178 0.000 1.036 222 I CA -1.914 59.481 61.300 0.158 0.000 1.221 222 I CB 0.851 38.920 38.000 0.115 0.000 1.385 222 I HN 0.223 nan 8.210 nan 0.000 0.472 223 P HA 0.120 nan 4.420 nan 0.000 0.268 223 P C -0.344 176.883 177.300 -0.120 0.000 1.205 223 P CA 0.103 63.136 63.100 -0.112 0.000 0.771 223 P CB 0.968 32.586 31.700 -0.137 0.000 0.858 224 S N 0.435 116.012 115.700 -0.206 0.000 2.815 224 S HA 0.652 5.122 4.470 -0.000 0.000 0.296 224 S C -0.759 173.752 174.600 -0.149 0.000 1.224 224 S CA -0.606 57.517 58.200 -0.127 0.000 0.938 224 S CB 0.573 63.734 63.200 -0.065 0.000 1.285 224 S HN 0.434 nan 8.310 nan 0.000 0.549 225 T N -0.581 113.911 114.554 -0.103 0.000 2.929 225 T HA 0.715 5.065 4.350 -0.000 0.000 0.284 225 T C -0.110 174.539 174.700 -0.085 0.000 1.014 225 T CA -0.467 61.578 62.100 -0.092 0.000 1.051 225 T CB 1.409 70.236 68.868 -0.069 0.000 1.028 225 T HN 0.806 nan 8.240 nan 0.000 0.485 226 T N -0.335 114.178 114.554 -0.067 0.000 2.940 226 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 226 T C 1.429 176.108 174.700 -0.035 0.000 1.033 226 T CA -0.047 62.024 62.100 -0.049 0.000 1.033 226 T CB 1.001 69.857 68.868 -0.020 0.000 1.079 226 T HN 0.817 nan 8.240 nan 0.000 0.496 227 G N 0.759 109.543 108.800 -0.026 0.000 2.494 227 G HA2 0.199 4.158 3.960 -0.000 0.000 0.216 227 G HA3 0.199 4.158 3.960 -0.000 0.000 0.216 227 G C 1.415 176.309 174.900 -0.009 0.000 1.140 227 G CA 0.592 45.681 45.100 -0.018 0.000 0.801 227 G HN 0.853 nan 8.290 nan 0.000 0.536 228 A N 0.721 123.537 122.820 -0.007 0.000 2.235 228 A HA 0.557 4.877 4.320 -0.000 0.000 0.208 228 A C 2.454 180.031 177.584 -0.012 0.000 1.172 228 A CA 1.370 53.401 52.037 -0.011 0.000 0.786 228 A CB -0.274 18.717 19.000 -0.016 0.000 0.804 228 A HN 0.498 nan 8.150 nan 0.000 0.479 229 A N 0.270 123.082 122.820 -0.013 0.000 1.929 229 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 229 A C 2.069 179.646 177.584 -0.012 0.000 1.176 229 A CA 1.706 53.734 52.037 -0.014 0.000 0.628 229 A CB -0.156 18.832 19.000 -0.020 0.000 0.816 229 A HN 0.516 nan 8.150 nan 0.000 0.444 230 K N -0.436 119.958 120.400 -0.011 0.000 2.056 230 K HA 0.303 4.623 4.320 -0.000 0.000 0.205 230 K C 2.297 178.892 176.600 -0.008 0.000 1.035 230 K CA 0.817 57.100 56.287 -0.008 0.000 0.955 230 K CB -0.391 32.106 32.500 -0.005 0.000 0.769 230 K HN 0.270 nan 8.250 nan 0.000 0.447 231 A N 1.214 124.030 122.820 -0.007 0.000 1.997 231 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 231 A C 2.302 179.877 177.584 -0.016 0.000 1.172 231 A CA 1.775 53.807 52.037 -0.008 0.000 0.645 231 A CB -0.894 18.106 19.000 -0.001 0.000 0.813 231 A HN 0.167 nan 8.150 nan 0.000 0.454 232 V N -0.394 119.508 119.914 -0.019 0.000 2.970 232 V HA -0.014 4.106 4.120 -0.000 0.000 0.260 232 V C 2.206 178.287 176.094 -0.021 0.000 1.100 232 V CA 1.934 64.219 62.300 -0.024 0.000 1.122 232 V CB -0.436 31.371 31.823 -0.026 0.000 0.721 232 V HN 0.560 nan 8.190 nan 0.000 0.483 233 G N -0.989 107.802 108.800 -0.015 0.000 2.453 233 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 233 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 233 G C 1.507 176.399 174.900 -0.013 0.000 1.147 233 G CA 0.678 45.772 45.100 -0.011 0.000 0.802 233 G HN 0.453 nan 8.290 nan 0.000 0.535 234 M N 0.176 119.767 119.600 -0.016 0.000 2.117 234 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 234 M C 2.553 178.833 176.300 -0.033 0.000 1.065 234 M CA 1.025 56.313 55.300 -0.019 0.000 1.114 234 M CB -0.192 32.398 32.600 -0.017 0.000 1.361 234 M HN 0.112 nan 8.290 nan 0.000 0.408 235 V N -0.026 119.863 119.914 -0.042 0.000 2.379 235 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 235 V C 1.050 177.107 176.094 -0.061 0.000 1.035 235 V CA 1.045 63.305 62.300 -0.066 0.000 1.035 235 V CB 0.026 31.805 31.823 -0.072 0.000 0.673 235 V HN 0.315 nan 8.190 nan 0.000 0.457 236 I N 0.927 121.474 120.570 -0.039 0.000 2.428 236 I HA 0.246 4.415 4.170 -0.000 0.000 0.279 236 I C -1.960 174.153 176.117 -0.008 0.000 1.040 236 I CA -1.601 59.687 61.300 -0.020 0.000 1.171 236 I CB 1.740 39.734 38.000 -0.009 0.000 1.312 236 I HN 0.103 nan 8.210 nan 0.000 0.470 237 P HA -0.091 nan 4.420 nan 0.000 0.225 237 P C 1.253 178.558 177.300 0.008 0.000 1.148 237 P CA 1.003 64.105 63.100 0.003 0.000 0.779 237 P CB 0.248 31.952 31.700 0.007 0.000 0.780 238 S N -0.864 114.843 115.700 0.012 0.000 2.383 238 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 238 S C 1.792 176.398 174.600 0.011 0.000 1.026 238 S CA 1.843 60.052 58.200 0.015 0.000 0.981 238 S CB -1.462 61.750 63.200 0.020 0.000 0.818 238 S HN 0.366 nan 8.310 nan 0.000 0.472 239 T N -0.125 114.432 114.554 0.005 0.000 3.194 239 T HA 0.192 4.542 4.350 -0.000 0.000 0.251 239 T C 0.283 174.984 174.700 0.002 0.000 1.132 239 T CA -0.088 62.013 62.100 0.001 0.000 1.028 239 T CB -0.508 68.356 68.868 -0.008 0.000 0.976 239 T HN 0.107 nan 8.240 nan 0.000 0.535 240 K N 1.717 122.119 120.400 0.004 0.000 2.319 240 K HA 0.319 4.639 4.320 -0.000 0.000 0.277 240 K C 1.349 177.954 176.600 0.007 0.000 1.111 240 K CA 0.720 57.010 56.287 0.005 0.000 1.093 240 K CB -0.465 32.039 32.500 0.006 0.000 0.910 240 K HN 0.516 nan 8.250 nan 0.000 0.452 241 G N 2.886 111.690 108.800 0.005 0.000 2.176 241 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 241 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 241 G C 0.806 175.712 174.900 0.011 0.000 0.979 241 G CA 0.305 45.409 45.100 0.007 0.000 0.641 241 G HN 0.600 nan 8.290 nan 0.000 0.530 242 K N -1.128 119.279 120.400 0.012 0.000 2.284 242 K HA 0.421 4.741 4.320 -0.000 0.000 0.198 242 K C 0.595 177.204 176.600 0.016 0.000 1.048 242 K CA 0.572 56.869 56.287 0.017 0.000 0.987 242 K CB 0.452 32.964 32.500 0.020 0.000 0.800 242 K HN 0.361 nan 8.250 nan 0.000 0.486 243 L N 0.279 121.507 121.223 0.008 0.000 2.386 243 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 243 L C -0.738 176.133 176.870 0.001 0.000 0.993 243 L CA -0.020 54.823 54.840 0.005 0.000 0.819 243 L CB 2.240 44.297 42.059 -0.003 0.000 1.294 243 L HN -0.147 nan 8.230 nan 0.000 0.414 244 T N 2.299 116.854 114.554 0.003 0.000 2.778 244 T HA 0.956 5.306 4.350 -0.000 0.000 0.293 244 T C -0.727 173.972 174.700 -0.002 0.000 1.144 244 T CA -0.038 62.060 62.100 -0.003 0.000 1.010 244 T CB 1.539 70.404 68.868 -0.005 0.000 1.325 244 T HN 1.109 nan 8.240 nan 0.000 0.515 245 G N 0.661 109.455 108.800 -0.011 0.000 2.489 245 G HA2 0.616 4.576 3.960 -0.000 0.000 0.305 245 G HA3 0.616 4.576 3.960 -0.000 0.000 0.305 245 G C -1.478 173.399 174.900 -0.038 0.000 1.311 245 G CA -0.330 44.763 45.100 -0.012 0.000 0.813 245 G HN 1.022 nan 8.290 nan 0.000 0.480 246 M N -1.423 118.145 119.600 -0.054 0.000 2.755 246 M HA 0.862 5.342 4.480 -0.000 0.000 0.273 246 M C -1.053 175.178 176.300 -0.115 0.000 1.278 246 M CA -0.944 54.283 55.300 -0.122 0.000 0.819 246 M CB 1.860 34.328 32.600 -0.219 0.000 1.694 246 M HN 0.824 nan 8.290 nan 0.000 0.460 247 S N -0.156 115.433 115.700 -0.186 0.000 2.566 247 S HA 0.858 5.328 4.470 -0.000 0.000 0.298 247 S C -1.982 172.512 174.600 -0.176 0.000 1.083 247 S CA -0.506 57.641 58.200 -0.087 0.000 0.978 247 S CB 1.244 64.401 63.200 -0.071 0.000 1.073 247 S HN 0.531 nan 8.310 nan 0.000 0.491 248 F N 3.201 123.179 119.950 0.045 0.000 2.499 248 F HA 0.515 5.042 4.527 -0.000 0.000 0.333 248 F C 0.527 176.367 175.800 0.067 0.000 1.138 248 F CA -0.787 57.239 58.000 0.044 0.000 0.945 248 F CB 1.485 40.507 39.000 0.036 0.000 1.181 248 F HN 0.338 nan 8.300 nan 0.000 0.435 249 R N 3.366 124.015 120.500 0.248 0.000 2.234 249 R HA 0.568 4.908 4.340 -0.000 0.000 0.324 249 R C -0.479 175.947 176.300 0.210 0.000 1.054 249 R CA -0.408 55.818 56.100 0.209 0.000 0.912 249 R CB 1.267 31.663 30.300 0.160 0.000 1.030 249 R HN 0.515 nan 8.270 nan 0.000 0.455 250 V N 0.562 120.586 119.914 0.184 0.000 3.103 250 V HA 0.522 4.642 4.120 -0.000 0.000 0.318 250 V C -2.266 173.934 176.094 0.176 0.000 1.114 250 V CA -2.651 59.735 62.300 0.144 0.000 1.020 250 V CB 2.020 33.892 31.823 0.081 0.000 1.085 250 V HN 0.443 nan 8.190 nan 0.000 0.446 251 P HA 0.161 nan 4.420 nan 0.000 0.261 251 P C -0.103 177.265 177.300 0.114 0.000 1.650 251 P CA 0.501 63.750 63.100 0.249 0.000 0.846 251 P CB -0.865 30.943 31.700 0.180 0.000 1.758 252 T N -3.859 110.619 114.554 -0.127 0.000 2.863 252 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 252 T C -2.204 172.074 174.700 -0.703 0.000 1.009 252 T CA -2.478 59.456 62.100 -0.278 0.000 0.989 252 T CB 2.428 71.205 68.868 -0.152 0.000 1.004 252 T HN -0.182 nan 8.240 nan 0.000 0.455 253 P HA 0.213 nan 4.420 nan 0.000 0.231 253 P C -0.264 176.837 177.300 -0.332 0.000 1.168 253 P CA 0.762 63.475 63.100 -0.644 0.000 0.779 253 P CB 0.176 31.729 31.700 -0.245 0.000 0.844 254 D N -1.611 118.635 120.400 -0.255 0.000 2.706 254 D HA 0.386 5.026 4.640 -0.000 0.000 0.225 254 D C -1.512 174.697 176.300 -0.152 0.000 1.241 254 D CA -0.336 53.568 54.000 -0.161 0.000 0.784 254 D CB 1.583 42.308 40.800 -0.124 0.000 1.521 254 D HN -0.251 nan 8.370 nan 0.000 0.461 255 V N 0.898 120.720 119.914 -0.153 0.000 3.249 255 V HA 0.121 4.241 4.120 -0.000 0.000 0.469 255 V C -0.478 175.440 176.094 -0.293 0.000 0.682 255 V CA -0.209 61.990 62.300 -0.169 0.000 2.009 255 V CB -0.664 31.130 31.823 -0.049 0.000 2.470 255 V HN 0.701 nan 8.190 nan 0.000 0.498 256 S N 1.223 116.584 115.700 -0.564 0.000 2.720 256 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 256 S C -0.738 173.395 174.600 -0.780 0.000 1.168 256 S CA -0.227 57.550 58.200 -0.704 0.000 0.832 256 S CB 2.444 64.987 63.200 -1.093 0.000 1.166 256 S HN 2.012 nan 8.310 nan 0.000 0.493 257 V N 1.560 121.123 119.914 -0.585 0.000 2.668 257 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 257 V C -0.961 175.035 176.094 -0.163 0.000 1.071 257 V CA -0.441 61.522 62.300 -0.562 0.000 0.894 257 V CB 1.427 32.494 31.823 -1.261 0.000 1.008 257 V HN 0.723 nan 8.190 nan 0.000 0.425 258 V N 4.982 124.942 119.914 0.076 0.000 3.003 258 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 258 V C -0.044 176.026 176.094 -0.039 0.000 1.078 258 V CA 0.075 62.421 62.300 0.077 0.000 1.083 258 V CB 1.628 33.505 31.823 0.091 0.000 1.039 258 V HN 1.026 nan 8.190 nan 0.000 0.481 259 D N 2.596 122.999 120.400 0.005 0.000 2.411 259 D HA 0.171 4.811 4.640 -0.000 0.000 0.239 259 D C -1.219 175.111 176.300 0.050 0.000 1.307 259 D CA -0.500 53.503 54.000 0.005 0.000 0.930 259 D CB 1.018 41.807 40.800 -0.018 0.000 1.395 259 D HN 0.301 nan 8.370 nan 0.000 0.536 260 L N 2.433 123.701 121.223 0.076 0.000 2.331 260 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 260 L C -0.507 176.454 176.870 0.151 0.000 1.106 260 L CA 0.463 55.370 54.840 0.111 0.000 0.824 260 L CB 1.355 43.484 42.059 0.116 0.000 1.142 260 L HN 0.262 nan 8.230 nan 0.000 0.443 261 T N 7.111 121.722 114.554 0.096 0.000 2.833 261 T HA 0.579 4.928 4.350 -0.000 0.000 0.297 261 T C -0.788 173.866 174.700 -0.077 0.000 1.015 261 T CA -0.112 61.967 62.100 -0.036 0.000 0.963 261 T CB 0.104 68.928 68.868 -0.073 0.000 0.955 261 T HN 0.434 nan 8.240 nan 0.000 0.449 262 F N 0.768 120.548 119.950 -0.284 0.000 2.620 262 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 262 F C -0.460 175.115 175.800 -0.375 0.000 1.069 262 F CA -1.810 56.035 58.000 -0.259 0.000 0.953 262 F CB 1.481 40.430 39.000 -0.085 0.000 1.322 262 F HN 0.287 nan 8.300 nan 0.000 0.479 263 R N 1.975 122.415 120.500 -0.101 0.000 2.337 263 R HA 0.748 5.088 4.340 -0.000 0.000 0.319 263 R C -0.564 175.865 176.300 0.216 0.000 0.954 263 R CA -0.684 55.351 56.100 -0.109 0.000 0.840 263 R CB 1.144 31.416 30.300 -0.046 0.000 1.164 263 R HN 1.092 nan 8.270 nan 0.000 0.472 264 A N 2.769 125.782 122.820 0.322 0.000 2.386 264 A HA 0.116 4.436 4.320 -0.000 0.000 0.246 264 A C 1.003 178.751 177.584 0.273 0.000 1.089 264 A CA -0.105 52.204 52.037 0.454 0.000 0.790 264 A CB 0.581 19.941 19.000 0.601 0.000 1.042 264 A HN 0.856 nan 8.150 nan 0.000 0.497 265 T N 0.276 114.976 114.554 0.243 0.000 2.770 265 T HA -0.015 4.335 4.350 -0.000 0.000 0.263 265 T C 1.174 175.958 174.700 0.140 0.000 1.039 265 T CA 1.737 63.931 62.100 0.157 0.000 1.142 265 T CB -0.182 68.761 68.868 0.125 0.000 0.868 265 T HN 0.821 nan 8.240 nan 0.000 0.435 266 R N 0.770 121.370 120.500 0.167 0.000 2.843 266 R HA 0.502 4.842 4.340 -0.000 0.000 0.232 266 R C -1.196 175.215 176.300 0.184 0.000 1.305 266 R CA -0.891 55.292 56.100 0.138 0.000 1.096 266 R CB 0.621 30.976 30.300 0.092 0.000 1.455 266 R HN -0.055 nan 8.270 nan 0.000 0.520 267 D N 0.320 120.808 120.400 0.148 0.000 2.277 267 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 267 D C -0.505 175.916 176.300 0.200 0.000 1.134 267 D CA 0.254 54.358 54.000 0.172 0.000 0.863 267 D CB 1.975 42.845 40.800 0.116 0.000 1.143 267 D HN 0.474 nan 8.370 nan 0.000 0.458 268 T N -0.247 114.476 114.554 0.283 0.000 2.618 268 T HA 0.575 4.925 4.350 -0.000 0.000 0.293 268 T C -1.227 173.612 174.700 0.233 0.000 1.093 268 T CA -0.419 61.835 62.100 0.256 0.000 1.061 268 T CB 1.260 70.338 68.868 0.349 0.000 1.498 268 T HN 0.387 nan 8.240 nan 0.000 0.494 269 S N -0.058 115.681 115.700 0.067 0.000 2.618 269 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 269 S C 0.513 174.961 174.600 -0.254 0.000 1.138 269 S CA -0.652 57.565 58.200 0.027 0.000 0.844 269 S CB 1.264 64.504 63.200 0.066 0.000 1.127 269 S HN 0.618 nan 8.310 nan 0.000 0.474 270 I N 1.121 121.603 120.570 -0.147 0.000 2.676 270 I HA 0.019 4.189 4.170 -0.000 0.000 0.259 270 I C 2.017 178.066 176.117 -0.113 0.000 1.194 270 I CA 1.486 62.664 61.300 -0.203 0.000 1.473 270 I CB -0.552 37.460 38.000 0.020 0.000 1.096 270 I HN 0.753 nan 8.210 nan 0.000 0.443 271 Q N 0.012 119.783 119.800 -0.048 0.000 2.187 271 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 271 Q C 2.082 178.061 176.000 -0.035 0.000 0.957 271 Q CA 1.165 56.954 55.803 -0.023 0.000 0.857 271 Q CB -0.233 28.508 28.738 0.005 0.000 0.929 271 Q HN 0.500 nan 8.270 nan 0.000 0.453 272 E N 0.338 120.521 120.200 -0.028 0.000 2.051 272 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 272 E C 1.821 178.412 176.600 -0.015 0.000 0.991 272 E CA 1.060 57.486 56.400 0.043 0.000 0.799 272 E CB -0.102 29.692 29.700 0.156 0.000 0.748 272 E HN 0.346 nan 8.360 nan 0.000 0.449 273 I N 0.917 121.312 120.570 -0.293 0.000 2.226 273 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 273 I C 2.234 178.142 176.117 -0.349 0.000 1.100 273 I CA 1.304 62.263 61.300 -0.569 0.000 1.374 273 I CB -0.193 37.364 38.000 -0.738 0.000 1.057 273 I HN 0.108 nan 8.210 nan 0.000 0.413 274 D N 0.867 121.145 120.400 -0.203 0.000 2.144 274 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 274 D C 2.169 178.371 176.300 -0.163 0.000 0.984 274 D CA 1.431 55.364 54.000 -0.112 0.000 0.834 274 D CB 0.177 40.984 40.800 0.013 0.000 0.955 274 D HN 0.185 nan 8.370 nan 0.000 0.465 275 K N -0.119 120.212 120.400 -0.115 0.000 2.031 275 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 275 K C 2.254 178.792 176.600 -0.103 0.000 1.049 275 K CA 0.914 57.141 56.287 -0.100 0.000 0.939 275 K CB -0.141 32.340 32.500 -0.033 0.000 0.717 275 K HN 0.105 nan 8.250 nan 0.000 0.438 276 A N 1.577 124.373 122.820 -0.039 0.000 1.940 276 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 276 A C 2.114 179.638 177.584 -0.100 0.000 1.176 276 A CA 1.445 53.494 52.037 0.019 0.000 0.631 276 A CB -0.662 18.487 19.000 0.247 0.000 0.814 276 A HN 0.183 nan 8.150 nan 0.000 0.446 277 I N -0.874 119.547 120.570 -0.247 0.000 2.193 277 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 277 I C 2.450 178.400 176.117 -0.278 0.000 1.084 277 I CA 1.533 62.628 61.300 -0.343 0.000 1.365 277 I CB -0.366 37.221 38.000 -0.689 0.000 1.064 277 I HN 0.263 nan 8.210 nan 0.000 0.410 278 K N 0.810 120.986 120.400 -0.374 0.000 2.113 278 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 278 K C 2.169 178.685 176.600 -0.140 0.000 1.047 278 K CA 1.392 57.359 56.287 -0.533 0.000 0.928 278 K CB -0.168 31.771 32.500 -0.935 0.000 0.716 278 K HN 0.225 nan 8.250 nan 0.000 0.446 279 K N 0.984 121.310 120.400 -0.124 0.000 1.973 279 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 279 K C 2.206 178.762 176.600 -0.074 0.000 1.047 279 K CA 1.439 57.700 56.287 -0.043 0.000 0.937 279 K CB -0.233 32.252 32.500 -0.025 0.000 0.721 279 K HN 0.115 nan 8.250 nan 0.000 0.440 280 A N 1.086 123.790 122.820 -0.192 0.000 1.997 280 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 280 A C 2.264 179.629 177.584 -0.366 0.000 1.172 280 A CA 2.230 53.953 52.037 -0.525 0.000 0.645 280 A CB -0.775 17.875 19.000 -0.582 0.000 0.813 280 A HN 0.560 nan 8.150 nan 0.000 0.454 281 A N -1.331 121.426 122.820 -0.105 0.000 2.014 281 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 281 A C 2.033 179.665 177.584 0.081 0.000 1.163 281 A CA 1.499 53.573 52.037 0.062 0.000 0.652 281 A CB -0.295 18.927 19.000 0.370 0.000 0.808 281 A HN 0.688 nan 8.150 nan 0.000 0.449 282 Q N -1.133 118.719 119.800 0.086 0.000 2.391 282 Q HA 0.015 4.355 4.340 -0.000 0.000 0.211 282 Q C 1.894 177.918 176.000 0.039 0.000 0.908 282 Q CA 1.170 57.021 55.803 0.081 0.000 0.920 282 Q CB 0.277 29.089 28.738 0.124 0.000 1.056 282 Q HN 0.838 nan 8.270 nan 0.000 0.523 283 T N -1.512 113.046 114.554 0.007 0.000 3.555 283 T HA -0.061 4.289 4.350 -0.000 0.000 0.201 283 T C 1.589 176.330 174.700 0.069 0.000 0.850 283 T CA 0.332 62.462 62.100 0.049 0.000 1.646 283 T CB -0.902 68.027 68.868 0.102 0.000 1.774 283 T HN 0.307 nan 8.240 nan 0.000 0.447 284 Y N 0.274 120.592 120.300 0.030 0.000 2.511 284 Y HA 0.522 5.072 4.550 -0.000 0.000 0.279 284 Y C 1.767 177.694 175.900 0.046 0.000 1.157 284 Y CA -0.259 57.861 58.100 0.032 0.000 1.300 284 Y CB -0.327 38.147 38.460 0.023 0.000 1.052 284 Y HN 0.051 nan 8.280 nan 0.000 0.529 285 M N 0.762 120.253 119.600 -0.182 0.000 2.346 285 M HA 0.179 4.659 4.480 -0.000 0.000 0.280 285 M C 0.127 176.411 176.300 -0.027 0.000 1.075 285 M CA -0.160 55.086 55.300 -0.090 0.000 0.989 285 M CB -0.160 32.312 32.600 -0.214 0.000 1.447 285 M HN 0.123 nan 8.290 nan 0.000 0.511 286 K N 1.223 121.617 120.400 -0.010 0.000 2.430 286 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 286 K C 1.092 177.702 176.600 0.017 0.000 1.063 286 K CA 1.260 57.552 56.287 0.010 0.000 1.071 286 K CB 0.060 32.571 32.500 0.019 0.000 0.899 286 K HN 0.533 nan 8.250 nan 0.000 0.473 287 G N 3.706 112.517 108.800 0.017 0.000 2.307 287 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.210 287 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.210 287 G C 0.541 175.456 174.900 0.025 0.000 1.005 287 G CA 0.059 45.171 45.100 0.020 0.000 0.634 287 G HN 0.501 nan 8.290 nan 0.000 0.496 288 I N 0.498 121.083 120.570 0.025 0.000 2.834 288 I HA 0.430 4.600 4.170 -0.000 0.000 0.239 288 I C 1.671 177.816 176.117 0.047 0.000 1.073 288 I CA 0.234 61.551 61.300 0.027 0.000 1.459 288 I CB -1.238 36.773 38.000 0.018 0.000 1.288 288 I HN 0.165 nan 8.210 nan 0.000 0.455 289 L N 0.430 121.677 121.223 0.041 0.000 2.418 289 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 289 L C 0.203 177.132 176.870 0.097 0.000 1.143 289 L CA -0.070 54.811 54.840 0.067 0.000 0.809 289 L CB 1.394 43.469 42.059 0.026 0.000 1.124 289 L HN 0.298 nan 8.230 nan 0.000 0.456 290 G N 1.693 110.592 108.800 0.165 0.000 2.708 290 G HA2 0.649 4.609 3.960 -0.000 0.000 0.289 290 G HA3 0.649 4.609 3.960 -0.000 0.000 0.289 290 G C -1.736 173.374 174.900 0.350 0.000 1.416 290 G CA -0.483 44.719 45.100 0.170 0.000 0.829 290 G HN 0.549 nan 8.290 nan 0.000 0.480 291 F N -1.968 118.080 119.950 0.164 0.000 2.685 291 F HA 0.889 5.416 4.527 -0.000 0.000 0.315 291 F C -0.721 175.167 175.800 0.148 0.000 1.126 291 F CA -1.144 56.985 58.000 0.215 0.000 0.950 291 F CB 1.969 41.136 39.000 0.278 0.000 1.360 291 F HN 0.681 nan 8.300 nan 0.000 0.469 292 T N -0.283 114.490 114.554 0.365 0.000 2.933 292 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 292 T C -0.960 173.892 174.700 0.254 0.000 1.092 292 T CA -0.417 61.797 62.100 0.190 0.000 1.008 292 T CB 1.648 70.598 68.868 0.138 0.000 1.102 292 T HN 0.795 nan 8.240 nan 0.000 0.469 293 D N 2.105 122.615 120.400 0.184 0.000 2.398 293 D HA 0.193 4.833 4.640 -0.000 0.000 0.210 293 D C 0.328 176.670 176.300 0.071 0.000 1.094 293 D CA 0.225 54.315 54.000 0.150 0.000 0.839 293 D CB 0.900 41.800 40.800 0.166 0.000 0.963 293 D HN 0.632 nan 8.370 nan 0.000 0.506 294 E N 0.756 120.980 120.200 0.040 0.000 2.254 294 E HA 0.186 4.536 4.350 -0.000 0.000 0.261 294 E C 0.038 176.648 176.600 0.016 0.000 1.051 294 E CA -0.502 55.900 56.400 0.003 0.000 0.902 294 E CB 1.150 30.819 29.700 -0.051 0.000 1.168 294 E HN -0.081 nan 8.360 nan 0.000 0.423 295 E N 1.752 121.951 120.200 -0.003 0.000 2.122 295 E HA 0.166 4.516 4.350 -0.000 0.000 0.288 295 E C -0.492 176.099 176.600 -0.015 0.000 1.260 295 E CA 0.004 56.412 56.400 0.012 0.000 1.344 295 E CB -0.246 29.457 29.700 0.005 0.000 1.337 295 E HN 0.266 nan 8.360 nan 0.000 0.484 296 L N 1.167 122.381 121.223 -0.015 0.000 2.343 296 L HA 0.424 4.763 4.340 -0.000 0.000 0.275 296 L C 0.711 177.539 176.870 -0.070 0.000 1.056 296 L CA -1.057 53.717 54.840 -0.109 0.000 0.804 296 L CB 1.214 43.106 42.059 -0.278 0.000 1.203 296 L HN 0.025 nan 8.230 nan 0.000 0.440 297 V N -1.092 118.731 119.914 -0.151 0.000 3.302 297 V HA 0.381 4.501 4.120 -0.000 0.000 0.316 297 V C 1.226 177.080 176.094 -0.401 0.000 1.111 297 V CA 0.093 62.289 62.300 -0.173 0.000 1.029 297 V CB 1.385 33.169 31.823 -0.065 0.000 1.170 297 V HN 0.940 nan 8.190 nan 0.000 0.452 298 S N 0.715 116.179 115.700 -0.395 0.000 2.374 298 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 298 S C 1.849 176.378 174.600 -0.118 0.000 1.037 298 S CA 1.651 59.643 58.200 -0.346 0.000 1.024 298 S CB -1.174 62.033 63.200 0.012 0.000 0.861 298 S HN 1.750 nan 8.310 nan 0.000 0.456 299 A N 1.589 124.330 122.820 -0.133 0.000 2.216 299 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 299 A C 1.510 178.968 177.584 -0.211 0.000 1.160 299 A CA 1.211 53.160 52.037 -0.146 0.000 0.725 299 A CB -0.496 18.420 19.000 -0.139 0.000 0.784 299 A HN 0.565 nan 8.150 nan 0.000 0.472 300 D N -1.328 118.882 120.400 -0.315 0.000 2.340 300 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 300 D C 0.355 176.211 176.300 -0.740 0.000 1.039 300 D CA 0.525 54.203 54.000 -0.537 0.000 0.866 300 D CB -0.065 40.316 40.800 -0.698 0.000 0.913 300 D HN 0.579 nan 8.370 nan 0.000 0.523 301 F N 0.358 120.123 119.950 -0.307 0.000 2.678 301 F HA 0.283 4.810 4.527 -0.000 0.000 0.305 301 F C 1.153 176.845 175.800 -0.181 0.000 1.090 301 F CA -0.464 57.402 58.000 -0.224 0.000 1.272 301 F CB 0.360 39.233 39.000 -0.211 0.000 1.060 301 F HN -0.240 nan 8.300 nan 0.000 0.576 302 I N 2.186 122.697 120.570 -0.097 0.000 2.668 302 I HA -0.133 4.037 4.170 -0.000 0.000 0.285 302 I C 0.313 176.252 176.117 -0.297 0.000 1.168 302 I CA 0.444 61.633 61.300 -0.186 0.000 1.424 302 I CB 0.057 37.907 38.000 -0.250 0.000 1.377 302 I HN 0.325 nan 8.210 nan 0.000 0.560 303 N N 2.969 121.396 118.700 -0.454 0.000 2.782 303 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 303 N C -0.259 174.953 175.510 -0.497 0.000 1.101 303 N CA 0.857 53.309 53.050 -0.998 0.000 0.764 303 N CB -1.192 36.759 38.487 -0.894 0.000 1.122 303 N HN 0.653 nan 8.380 nan 0.000 0.561 304 D N 1.268 121.585 120.400 -0.139 0.000 2.313 304 D HA 0.128 4.768 4.640 -0.000 0.000 0.239 304 D C 0.941 177.364 176.300 0.205 0.000 1.142 304 D CA -0.356 53.665 54.000 0.035 0.000 0.847 304 D CB 0.128 40.977 40.800 0.082 0.000 1.082 304 D HN 0.353 nan 8.370 nan 0.000 0.480 305 N N 3.133 121.948 118.700 0.191 0.000 2.362 305 N HA -0.013 4.727 4.740 -0.000 0.000 0.211 305 N C -0.071 175.476 175.510 0.061 0.000 1.170 305 N CA -0.470 52.640 53.050 0.100 0.000 0.828 305 N CB 0.365 38.681 38.487 -0.286 0.000 1.034 305 N HN 0.009 nan 8.380 nan 0.000 0.475 306 R N 0.482 121.048 120.500 0.111 0.000 2.390 306 R HA 0.210 4.550 4.340 -0.000 0.000 0.291 306 R C 1.086 177.468 176.300 0.136 0.000 1.070 306 R CA -0.120 56.044 56.100 0.107 0.000 1.014 306 R CB 0.988 31.362 30.300 0.124 0.000 1.007 306 R HN 0.012 nan 8.270 nan 0.000 0.466 307 S N 0.111 115.867 115.700 0.094 0.000 2.383 307 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 307 S C 0.507 175.164 174.600 0.095 0.000 1.030 307 S CA 1.421 59.670 58.200 0.081 0.000 1.002 307 S CB -0.014 63.201 63.200 0.025 0.000 0.829 307 S HN 0.575 nan 8.310 nan 0.000 0.467 308 S N 0.167 115.937 115.700 0.117 0.000 2.649 308 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 308 S C -1.205 173.515 174.600 0.200 0.000 1.176 308 S CA -0.716 57.569 58.200 0.142 0.000 0.988 308 S CB 1.624 64.871 63.200 0.077 0.000 1.071 308 S HN 0.217 nan 8.310 nan 0.000 0.478 309 V N 6.475 126.550 119.914 0.269 0.000 2.376 309 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 309 V C -1.063 175.258 176.094 0.378 0.000 1.015 309 V CA -0.645 61.852 62.300 0.328 0.000 0.834 309 V CB 0.929 32.976 31.823 0.372 0.000 1.001 309 V HN 0.909 nan 8.190 nan 0.000 0.428 310 Y N 4.970 125.417 120.300 0.244 0.000 2.402 310 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 310 Y C 0.249 176.313 175.900 0.274 0.000 1.076 310 Y CA -0.103 58.121 58.100 0.208 0.000 1.299 310 Y CB 1.071 39.617 38.460 0.144 0.000 1.197 310 Y HN 0.848 nan 8.280 nan 0.000 0.517 311 D N 4.296 124.484 120.400 -0.354 0.000 2.380 311 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 311 D C 0.734 176.630 176.300 -0.673 0.000 1.154 311 D CA 0.243 54.104 54.000 -0.232 0.000 0.859 311 D CB 1.561 42.393 40.800 0.053 0.000 1.045 311 D HN 0.754 nan 8.370 nan 0.000 0.495 312 S N 3.916 119.325 115.700 -0.485 0.000 2.348 312 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 312 S C 1.682 176.197 174.600 -0.142 0.000 1.033 312 S CA 1.140 59.130 58.200 -0.350 0.000 1.010 312 S CB 0.134 63.318 63.200 -0.028 0.000 0.891 312 S HN 0.468 nan 8.310 nan 0.000 0.442 313 K N 0.769 121.139 120.400 -0.051 0.000 1.985 313 K HA -0.038 4.282 4.320 -0.000 0.000 0.210 313 K C 2.421 179.016 176.600 -0.009 0.000 1.047 313 K CA 1.262 57.545 56.287 -0.006 0.000 0.932 313 K CB -0.564 31.951 32.500 0.025 0.000 0.716 313 K HN 0.417 nan 8.250 nan 0.000 0.439 314 A N 0.985 123.802 122.820 -0.004 0.000 2.032 314 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 314 A C 2.161 179.737 177.584 -0.013 0.000 1.165 314 A CA 2.211 54.250 52.037 0.003 0.000 0.645 314 A CB -0.879 18.134 19.000 0.022 0.000 0.807 314 A HN 0.345 nan 8.150 nan 0.000 0.453 315 T N 0.111 114.636 114.554 -0.048 0.000 2.770 315 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 315 T C 1.824 176.552 174.700 0.047 0.000 1.039 315 T CA 1.330 63.438 62.100 0.014 0.000 1.143 315 T CB -0.343 68.560 68.868 0.059 0.000 0.866 315 T HN 0.373 nan 8.240 nan 0.000 0.428 316 L N 0.881 122.125 121.223 0.035 0.000 2.083 316 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 316 L C 2.814 179.709 176.870 0.041 0.000 1.083 316 L CA 1.338 56.206 54.840 0.046 0.000 0.752 316 L CB -0.591 41.491 42.059 0.037 0.000 0.899 316 L HN 0.307 nan 8.230 nan 0.000 0.433 317 Q N -0.403 119.414 119.800 0.030 0.000 2.230 317 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 317 Q C 0.691 176.708 176.000 0.030 0.000 0.963 317 Q CA 0.729 56.549 55.803 0.028 0.000 0.866 317 Q CB 0.108 28.860 28.738 0.023 0.000 0.931 317 Q HN 0.457 nan 8.270 nan 0.000 0.452 318 N N 0.676 119.397 118.700 0.034 0.000 2.401 318 N HA 0.142 4.882 4.740 -0.000 0.000 0.264 318 N C -0.864 174.675 175.510 0.047 0.000 1.238 318 N CA 0.037 53.107 53.050 0.034 0.000 0.889 318 N CB 0.512 39.014 38.487 0.025 0.000 1.196 318 N HN 0.142 nan 8.380 nan 0.000 0.511 319 N N 0.452 119.188 118.700 0.060 0.000 2.432 319 N HA 0.408 5.148 4.740 -0.000 0.000 0.292 319 N C -0.429 175.118 175.510 0.062 0.000 1.193 319 N CA -0.476 52.623 53.050 0.082 0.000 0.878 319 N CB 2.138 40.702 38.487 0.127 0.000 1.252 319 N HN 0.015 nan 8.380 nan 0.000 0.520 320 L N 3.039 124.290 121.223 0.046 0.000 2.410 320 L HA 0.170 4.510 4.340 -0.000 0.000 0.273 320 L C -0.725 176.166 176.870 0.034 0.000 1.152 320 L CA -1.112 53.737 54.840 0.015 0.000 0.855 320 L CB 0.796 42.836 42.059 -0.032 0.000 1.129 320 L HN 0.488 nan 8.230 nan 0.000 0.463 321 P HA -0.098 nan 4.420 nan 0.000 0.217 321 P C 0.689 178.017 177.300 0.047 0.000 1.150 321 P CA 1.043 64.165 63.100 0.036 0.000 0.832 321 P CB 0.314 32.027 31.700 0.021 0.000 0.787 322 G N 0.001 108.824 108.800 0.038 0.000 4.959 322 G HA2 0.211 4.171 3.960 -0.000 0.000 0.297 322 G HA3 0.211 4.171 3.960 -0.000 0.000 0.297 322 G C -0.604 174.326 174.900 0.050 0.000 1.351 322 G CA -0.039 45.091 45.100 0.049 0.000 1.016 322 G HN 0.065 nan 8.290 nan 0.000 0.592 323 E N 0.391 120.631 120.200 0.067 0.000 2.277 323 E HA 0.468 4.818 4.350 -0.000 0.000 0.274 323 E C 0.975 177.649 176.600 0.122 0.000 1.022 323 E CA -0.377 56.030 56.400 0.013 0.000 0.853 323 E CB 1.104 30.734 29.700 -0.116 0.000 1.086 323 E HN 0.124 nan 8.360 nan 0.000 0.397 324 K N 2.721 123.151 120.400 0.050 0.000 2.380 324 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 324 K C 0.933 177.624 176.600 0.151 0.000 1.070 324 K CA -0.102 56.297 56.287 0.185 0.000 1.040 324 K CB 0.749 33.322 32.500 0.122 0.000 0.903 324 K HN 0.254 nan 8.250 nan 0.000 0.549 325 R N -0.694 119.676 120.500 -0.218 0.000 2.428 325 R HA 0.191 4.531 4.340 -0.000 0.000 0.193 325 R C -0.061 175.819 176.300 -0.701 0.000 0.852 325 R CA 0.114 56.077 56.100 -0.228 0.000 1.055 325 R CB 0.094 30.371 30.300 -0.038 0.000 1.343 325 R HN -0.047 nan 8.270 nan 0.000 0.655 326 F N 1.970 121.319 119.950 -1.001 0.000 2.350 326 F HA 0.390 4.917 4.527 -0.000 0.000 0.365 326 F C -0.650 174.465 175.800 -1.142 0.000 1.122 326 F CA -0.523 56.954 58.000 -0.871 0.000 1.139 326 F CB 0.288 39.015 39.000 -0.455 0.000 1.220 326 F HN -0.223 nan 8.300 nan 0.000 0.499 327 F N 3.318 122.902 119.950 -0.610 0.000 2.611 327 F HA 0.536 5.063 4.527 -0.000 0.000 0.324 327 F C -0.488 175.033 175.800 -0.465 0.000 1.061 327 F CA -1.309 56.359 58.000 -0.552 0.000 0.954 327 F CB 1.710 40.235 39.000 -0.791 0.000 1.301 327 F HN 0.080 nan 8.300 nan 0.000 0.482 328 K N 1.405 121.824 120.400 0.032 0.000 2.545 328 K HA 0.683 5.003 4.320 -0.000 0.000 0.252 328 K C -2.110 174.587 176.600 0.162 0.000 0.948 328 K CA -0.461 55.873 56.287 0.079 0.000 0.827 328 K CB 1.770 34.309 32.500 0.066 0.000 1.128 328 K HN 0.526 nan 8.250 nan 0.000 0.429 329 V N 4.430 124.478 119.914 0.224 0.000 2.398 329 V HA 0.357 4.477 4.120 -0.000 0.000 0.286 329 V C -0.241 175.942 176.094 0.150 0.000 1.026 329 V CA -0.899 61.553 62.300 0.254 0.000 0.868 329 V CB 1.503 33.481 31.823 0.258 0.000 0.982 329 V HN 0.487 nan 8.190 nan 0.000 0.443 330 V N 3.834 123.808 119.914 0.100 0.000 2.483 330 V HA 0.707 4.827 4.120 -0.000 0.000 0.295 330 V C 0.102 176.172 176.094 -0.040 0.000 1.035 330 V CA -0.075 62.196 62.300 -0.048 0.000 0.896 330 V CB 1.836 33.584 31.823 -0.124 0.000 0.986 330 V HN 0.906 nan 8.190 nan 0.000 0.447 331 S N 3.360 118.990 115.700 -0.116 0.000 2.546 331 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 331 S C -1.478 173.033 174.600 -0.149 0.000 1.140 331 S CA -0.618 57.571 58.200 -0.018 0.000 0.920 331 S CB 0.859 64.143 63.200 0.140 0.000 1.083 331 S HN 0.532 nan 8.310 nan 0.000 0.476 332 W N 3.104 124.338 121.300 -0.110 0.000 2.260 332 W HA 0.723 5.383 4.660 -0.000 0.000 0.366 332 W C -0.507 176.028 176.519 0.027 0.000 1.315 332 W CA -0.130 57.028 57.345 -0.312 0.000 1.458 332 W CB 0.570 29.311 29.460 -1.200 0.000 1.255 332 W HN 0.698 nan 8.180 nan 0.000 0.671 333 Y N -1.597 118.743 120.300 0.066 0.000 2.522 333 Y HA 0.223 4.773 4.550 -0.000 0.000 0.326 333 Y C -1.397 174.568 175.900 0.110 0.000 1.198 333 Y CA -1.906 56.253 58.100 0.099 0.000 1.112 333 Y CB 0.386 38.893 38.460 0.078 0.000 1.342 333 Y HN 0.307 nan 8.280 nan 0.000 0.460 334 D N 3.256 123.827 120.400 0.285 0.000 2.441 334 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 334 D C 0.601 177.088 176.300 0.312 0.000 1.156 334 D CA -0.074 54.065 54.000 0.231 0.000 0.896 334 D CB 0.414 41.386 40.800 0.287 0.000 1.028 334 D HN 0.814 nan 8.370 nan 0.000 0.509 335 N N 2.902 121.737 118.700 0.225 0.000 2.348 335 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 335 N C 0.783 176.462 175.510 0.283 0.000 1.019 335 N CA 0.832 54.065 53.050 0.306 0.000 0.880 335 N CB 0.211 38.782 38.487 0.140 0.000 0.965 335 N HN 0.540 nan 8.380 nan 0.000 0.437 336 E N 0.178 120.555 120.200 0.295 0.000 2.030 336 E HA -0.050 4.300 4.350 -0.000 0.000 0.189 336 E C 1.684 178.489 176.600 0.341 0.000 0.974 336 E CA 0.322 56.908 56.400 0.311 0.000 0.807 336 E CB -0.235 29.697 29.700 0.387 0.000 0.771 336 E HN 0.390 nan 8.360 nan 0.000 0.451 337 W N 1.431 122.811 121.300 0.132 0.000 2.379 337 W HA -0.102 4.558 4.660 -0.000 0.000 0.307 337 W C 2.306 178.900 176.519 0.125 0.000 1.200 337 W CA 1.657 59.044 57.345 0.071 0.000 1.297 337 W CB -0.018 29.459 29.460 0.027 0.000 1.140 337 W HN 0.072 nan 8.180 nan 0.000 0.507 338 A N -0.461 122.567 122.820 0.347 0.000 1.877 338 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 338 A C 1.767 179.446 177.584 0.159 0.000 1.186 338 A CA 1.708 53.871 52.037 0.210 0.000 0.620 338 A CB -1.745 17.404 19.000 0.248 0.000 0.822 338 A HN 0.440 nan 8.150 nan 0.000 0.443 339 Y N 1.510 121.882 120.300 0.120 0.000 2.040 339 Y HA -0.293 4.257 4.550 -0.000 0.000 0.275 339 Y C 2.870 178.792 175.900 0.037 0.000 1.171 339 Y CA 2.181 60.327 58.100 0.076 0.000 1.123 339 Y CB -0.513 38.006 38.460 0.098 0.000 0.963 339 Y HN 0.323 nan 8.280 nan 0.000 0.493 340 S N -0.682 115.107 115.700 0.148 0.000 2.387 340 S HA -0.260 4.210 4.470 -0.000 0.000 0.230 340 S C 1.812 176.313 174.600 -0.165 0.000 1.035 340 S CA 1.528 59.724 58.200 -0.008 0.000 1.014 340 S CB -0.627 62.554 63.200 -0.033 0.000 0.836 340 S HN 0.620 nan 8.310 nan 0.000 0.466 341 H N 0.783 119.698 119.070 -0.258 0.000 2.357 341 H HA 0.052 4.608 4.556 -0.000 0.000 0.301 341 H C 2.352 177.547 175.328 -0.221 0.000 1.082 341 H CA 1.053 56.950 56.048 -0.251 0.000 1.342 341 H CB 0.057 29.685 29.762 -0.223 0.000 1.389 341 H HN 0.165 nan 8.280 nan 0.000 0.511 342 R N 0.688 121.109 120.500 -0.131 0.000 2.105 342 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 342 R C 2.455 178.586 176.300 -0.281 0.000 1.135 342 R CA 0.518 56.485 56.100 -0.222 0.000 0.967 342 R CB -1.052 29.065 30.300 -0.306 0.000 0.861 342 R HN 0.191 nan 8.270 nan 0.000 0.442 343 V N 0.657 120.367 119.914 -0.339 0.000 2.233 343 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 343 V C 2.572 178.542 176.094 -0.208 0.000 1.050 343 V CA 1.836 63.979 62.300 -0.262 0.000 1.010 343 V CB -0.559 31.150 31.823 -0.190 0.000 0.637 343 V HN 0.032 nan 8.190 nan 0.000 0.444 344 V N 0.327 120.107 119.914 -0.225 0.000 2.469 344 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 344 V C 1.994 177.971 176.094 -0.196 0.000 1.064 344 V CA 2.118 64.281 62.300 -0.228 0.000 1.066 344 V CB -0.749 30.896 31.823 -0.297 0.000 0.667 344 V HN 0.578 nan 8.190 nan 0.000 0.461 345 D N -0.751 119.545 120.400 -0.174 0.000 2.347 345 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 345 D C 1.704 177.933 176.300 -0.118 0.000 0.985 345 D CA 0.390 54.313 54.000 -0.128 0.000 0.879 345 D CB 0.291 41.029 40.800 -0.105 0.000 0.919 345 D HN 0.362 nan 8.370 nan 0.000 0.526 346 L N -0.063 121.068 121.223 -0.154 0.000 2.168 346 L HA 0.025 4.365 4.340 -0.000 0.000 0.203 346 L C 2.076 178.855 176.870 -0.152 0.000 1.078 346 L CA 0.918 55.671 54.840 -0.145 0.000 0.780 346 L CB -0.406 41.546 42.059 -0.179 0.000 0.939 346 L HN -0.189 nan 8.230 nan 0.000 0.451 347 V N 0.292 120.090 119.914 -0.194 0.000 2.252 347 V HA -0.368 3.752 4.120 -0.000 0.000 0.249 347 V C 2.792 178.700 176.094 -0.310 0.000 1.056 347 V CA 2.329 64.460 62.300 -0.281 0.000 1.022 347 V CB -0.531 31.129 31.823 -0.272 0.000 0.641 347 V HN 0.448 nan 8.190 nan 0.000 0.445 348 R N -1.661 118.710 120.500 -0.215 0.000 2.083 348 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 348 R C 2.298 178.533 176.300 -0.109 0.000 1.137 348 R CA 2.263 58.259 56.100 -0.175 0.000 0.951 348 R CB -0.578 29.648 30.300 -0.124 0.000 0.851 348 R HN 0.657 nan 8.270 nan 0.000 0.434 349 Y N 1.193 121.385 120.300 -0.179 0.000 2.089 349 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 349 Y C 2.239 178.058 175.900 -0.136 0.000 1.139 349 Y CA 1.879 59.900 58.100 -0.133 0.000 1.123 349 Y CB -0.229 38.158 38.460 -0.123 0.000 0.980 349 Y HN -0.050 nan 8.280 nan 0.000 0.493 350 M N -0.020 119.479 119.600 -0.168 0.000 2.089 350 M HA -0.328 4.152 4.480 -0.000 0.000 0.257 350 M C 2.474 178.710 176.300 -0.106 0.000 1.071 350 M CA 1.929 57.028 55.300 -0.335 0.000 1.096 350 M CB -0.926 31.369 32.600 -0.509 0.000 1.330 350 M HN 0.491 nan 8.290 nan 0.000 0.403 351 A N 0.575 123.257 122.820 -0.229 0.000 1.859 351 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 351 A C 2.395 179.928 177.584 -0.086 0.000 1.198 351 A CA 2.491 54.393 52.037 -0.224 0.000 0.629 351 A CB -1.174 17.537 19.000 -0.481 0.000 0.830 351 A HN 0.555 nan 8.150 nan 0.000 0.446 352 A N -1.066 121.669 122.820 -0.142 0.000 1.972 352 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 352 A C 2.073 179.594 177.584 -0.105 0.000 1.169 352 A CA 2.203 54.171 52.037 -0.115 0.000 0.635 352 A CB -0.370 18.548 19.000 -0.137 0.000 0.810 352 A HN 0.489 nan 8.150 nan 0.000 0.446 353 K N -0.037 120.282 120.400 -0.135 0.000 2.097 353 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 353 K C 1.284 177.877 176.600 -0.012 0.000 1.050 353 K CA 1.512 57.746 56.287 -0.088 0.000 0.938 353 K CB -0.084 32.387 32.500 -0.049 0.000 0.718 353 K HN 0.425 nan 8.250 nan 0.000 0.442 354 D N -0.184 120.249 120.400 0.056 0.000 2.144 354 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 354 D C 1.624 177.943 176.300 0.031 0.000 0.978 354 D CA 1.285 55.323 54.000 0.063 0.000 0.833 354 D CB -0.165 40.726 40.800 0.152 0.000 0.961 354 D HN 0.248 nan 8.370 nan 0.000 0.470 355 A N 0.719 123.552 122.820 0.023 0.000 2.014 355 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 355 A C 2.220 179.798 177.584 -0.010 0.000 1.163 355 A CA 1.540 53.582 52.037 0.008 0.000 0.652 355 A CB -0.330 18.669 19.000 -0.002 0.000 0.808 355 A HN 0.214 nan 8.150 nan 0.000 0.449 356 A N 0.056 122.862 122.820 -0.024 0.000 1.897 356 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 356 A C 2.420 179.988 177.584 -0.025 0.000 1.181 356 A CA 2.121 54.141 52.037 -0.029 0.000 0.620 356 A CB -0.530 18.443 19.000 -0.044 0.000 0.821 356 A HN 0.773 nan 8.150 nan 0.000 0.443 357 S N -2.941 112.743 115.700 -0.028 0.000 2.559 357 S HA 0.510 4.980 4.470 -0.000 0.000 0.212 357 S C 0.568 175.156 174.600 -0.020 0.000 0.994 357 S CA 0.756 58.938 58.200 -0.029 0.000 0.903 357 S CB 0.041 63.213 63.200 -0.047 0.000 0.861 357 S HN 0.917 nan 8.310 nan 0.000 0.601 358 S N 0.000 115.689 115.700 -0.018 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 358 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517