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 1i32_1_D DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 P HA 0.316 nan 4.420 nan 0.000 0.265 2 P C -0.139 177.149 177.300 -0.020 0.000 1.193 2 P CA 0.094 63.175 63.100 -0.032 0.000 0.765 2 P CB 0.357 32.042 31.700 -0.026 0.000 0.823 3 I N 3.554 124.091 120.570 -0.056 0.000 2.505 3 I HA 0.007 4.177 4.170 0.000 0.000 0.287 3 I C 0.874 176.993 176.117 0.004 0.000 1.104 3 I CA -0.198 61.069 61.300 -0.056 0.000 1.387 3 I CB 0.165 38.046 38.000 -0.197 0.000 1.404 3 I HN 0.079 nan 8.210 nan 0.000 0.528 4 K N 7.422 127.875 120.400 0.089 0.000 2.338 4 K HA 0.309 4.630 4.320 0.000 0.000 0.290 4 K C -0.313 176.353 176.600 0.109 0.000 1.069 4 K CA -0.180 56.166 56.287 0.098 0.000 0.941 4 K CB 0.952 33.513 32.500 0.101 0.000 1.023 4 K HN 0.527 nan 8.250 nan 0.000 0.477 5 V N -0.862 119.090 119.914 0.063 0.000 2.960 5 V HA 0.970 5.090 4.120 0.000 0.000 0.315 5 V C 0.062 176.161 176.094 0.009 0.000 1.087 5 V CA -0.927 61.386 62.300 0.021 0.000 0.982 5 V CB 2.159 33.979 31.823 -0.005 0.000 1.039 5 V HN 0.665 nan 8.190 nan 0.000 0.437 6 G N 2.433 111.169 108.800 -0.106 0.000 2.638 6 G HA2 0.686 4.647 3.960 0.000 0.000 0.302 6 G HA3 0.686 4.647 3.960 0.000 0.000 0.302 6 G C -1.348 173.516 174.900 -0.059 0.000 1.365 6 G CA -0.722 44.355 45.100 -0.039 0.000 0.987 6 G HN 0.683 nan 8.290 nan 0.000 0.495 7 I N 1.924 122.550 120.570 0.093 0.000 2.354 7 I HA 0.239 4.409 4.170 0.000 0.000 0.286 7 I C -0.486 175.749 176.117 0.198 0.000 1.007 7 I CA -1.135 60.227 61.300 0.104 0.000 1.167 7 I CB 1.190 39.271 38.000 0.135 0.000 1.320 7 I HN 0.422 nan 8.210 nan 0.000 0.458 8 N N 5.087 123.911 118.700 0.208 0.000 2.437 8 N HA 0.550 5.291 4.740 0.000 0.000 0.243 8 N C 0.021 175.695 175.510 0.274 0.000 1.041 8 N CA 0.287 53.523 53.050 0.310 0.000 0.940 8 N CB 0.778 39.509 38.487 0.407 0.000 1.133 8 N HN 0.878 nan 8.380 nan 0.000 0.506 9 G N 2.933 111.885 108.800 0.253 0.000 3.380 9 G HA2 -0.162 3.798 3.960 0.000 0.000 0.685 9 G HA3 -0.162 3.798 3.960 0.000 0.000 0.685 9 G C -0.907 174.148 174.900 0.259 0.000 1.136 9 G CA -0.822 44.419 45.100 0.235 0.000 1.011 9 G HN 0.458 nan 8.290 nan 0.000 0.471 10 F N 3.664 123.610 119.950 -0.007 0.000 2.883 10 F HA 0.549 5.076 4.527 0.000 0.000 0.312 10 F C 1.147 176.926 175.800 -0.035 0.000 1.246 10 F CA -0.196 57.733 58.000 -0.119 0.000 1.238 10 F CB 0.196 38.944 39.000 -0.420 0.000 1.195 10 F HN 0.673 nan 8.300 nan 0.000 0.526 11 G N 0.585 109.384 108.800 -0.002 0.000 2.641 11 G HA2 0.175 4.135 3.960 0.000 0.000 0.239 11 G HA3 0.175 4.135 3.960 0.000 0.000 0.239 11 G C 1.076 175.927 174.900 -0.082 0.000 1.402 11 G CA -0.361 44.737 45.100 -0.004 0.000 1.046 11 G HN 0.070 nan 8.290 nan 0.000 0.565 12 R N -0.747 119.751 120.500 -0.004 0.000 2.115 12 R HA -0.136 4.204 4.340 0.000 0.000 0.239 12 R C 2.542 178.844 176.300 0.004 0.000 1.133 12 R CA 1.190 57.297 56.100 0.011 0.000 0.935 12 R CB -1.000 29.344 30.300 0.074 0.000 0.853 12 R HN 0.498 nan 8.270 nan 0.000 0.433 13 I N -0.318 120.278 120.570 0.044 0.000 2.099 13 I HA -0.197 3.974 4.170 0.000 0.000 0.239 13 I C 2.462 178.593 176.117 0.024 0.000 1.066 13 I CA 1.840 63.185 61.300 0.075 0.000 1.324 13 I CB -2.004 36.066 38.000 0.116 0.000 1.037 13 I HN 0.246 nan 8.210 nan 0.000 0.401 14 G N 0.974 109.773 108.800 -0.002 0.000 2.514 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 14 G C 1.897 176.713 174.900 -0.139 0.000 1.198 14 G CA 0.679 45.781 45.100 0.003 0.000 0.780 14 G HN 0.322 nan 8.290 nan 0.000 0.565 15 R N -0.737 119.467 120.500 -0.493 0.000 2.083 15 R HA -0.040 4.300 4.340 0.000 0.000 0.237 15 R C 2.799 179.032 176.300 -0.112 0.000 1.137 15 R CA 1.458 57.233 56.100 -0.541 0.000 0.951 15 R CB -0.422 29.534 30.300 -0.573 0.000 0.851 15 R HN 0.290 nan 8.270 nan 0.000 0.434 16 M N 0.300 119.854 119.600 -0.077 0.000 2.082 16 M HA -0.174 4.307 4.480 0.000 0.000 0.258 16 M C 2.455 178.676 176.300 -0.131 0.000 1.069 16 M CA 1.552 56.824 55.300 -0.048 0.000 1.102 16 M CB -0.867 31.739 32.600 0.009 0.000 1.336 16 M HN 0.009 nan 8.290 nan 0.000 0.404 17 V N -0.042 119.818 119.914 -0.090 0.000 2.287 17 V HA -0.294 3.827 4.120 0.000 0.000 0.248 17 V C 2.235 178.263 176.094 -0.111 0.000 1.053 17 V CA 2.041 64.262 62.300 -0.131 0.000 1.027 17 V CB -0.958 30.834 31.823 -0.051 0.000 0.646 17 V HN 0.294 nan 8.190 nan 0.000 0.447 18 F N 0.944 120.833 119.950 -0.102 0.000 2.095 18 F HA -0.224 4.303 4.527 0.000 0.000 0.298 18 F C 2.564 178.282 175.800 -0.137 0.000 1.104 18 F CA 2.002 59.969 58.000 -0.055 0.000 1.232 18 F CB -0.461 38.628 39.000 0.148 0.000 0.987 18 F HN 0.178 nan 8.300 nan 0.000 0.475 19 Q N -0.094 119.613 119.800 -0.156 0.000 2.124 19 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 19 Q C 2.449 178.231 176.000 -0.363 0.000 0.977 19 Q CA 1.372 57.070 55.803 -0.176 0.000 0.850 19 Q CB -0.531 28.274 28.738 0.111 0.000 0.901 19 Q HN 0.543 nan 8.270 nan 0.000 0.429 20 A N 1.055 123.550 122.820 -0.541 0.000 1.902 20 A HA -0.174 4.146 4.320 0.000 0.000 0.217 20 A C 2.034 179.210 177.584 -0.680 0.000 1.181 20 A CA 1.096 52.596 52.037 -0.895 0.000 0.623 20 A CB -0.589 17.745 19.000 -1.109 0.000 0.818 20 A HN 0.289 nan 8.150 nan 0.000 0.443 21 I N -0.472 119.762 120.570 -0.560 0.000 2.142 21 I HA -0.343 3.827 4.170 0.000 0.000 0.240 21 I C 2.541 178.355 176.117 -0.505 0.000 1.078 21 I CA 1.428 62.437 61.300 -0.485 0.000 1.343 21 I CB -0.687 37.040 38.000 -0.456 0.000 1.046 21 I HN 0.376 nan 8.210 nan 0.000 0.405 22 C N 0.449 119.324 119.300 -0.708 0.000 2.429 22 C HA -0.195 4.265 4.460 0.000 0.000 0.277 22 C C 2.566 177.310 174.990 -0.410 0.000 1.262 22 C CA 1.129 59.688 59.018 -0.765 0.000 1.733 22 C CB -1.128 25.730 27.740 -1.471 0.000 2.010 22 C HN 0.565 nan 8.230 nan 0.000 0.483 23 D N 0.200 120.464 120.400 -0.228 0.000 2.144 23 D HA -0.152 4.489 4.640 0.000 0.000 0.199 23 D C 2.139 178.445 176.300 0.009 0.000 0.984 23 D CA 1.192 55.227 54.000 0.058 0.000 0.834 23 D CB -0.189 40.714 40.800 0.171 0.000 0.955 23 D HN 0.556 nan 8.370 nan 0.000 0.465 24 Q N -0.896 118.834 119.800 -0.116 0.000 2.482 24 Q HA 0.147 4.487 4.340 0.000 0.000 0.209 24 Q C 1.109 177.056 176.000 -0.088 0.000 0.961 24 Q CA 0.473 56.228 55.803 -0.079 0.000 0.945 24 Q CB 0.424 29.078 28.738 -0.139 0.000 1.012 24 Q HN 0.403 nan 8.270 nan 0.000 0.515 25 G N 0.925 109.655 108.800 -0.116 0.000 2.198 25 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 25 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 25 G C 0.358 175.177 174.900 -0.134 0.000 1.025 25 G CA 0.105 45.141 45.100 -0.107 0.000 0.769 25 G HN 0.265 nan 8.290 nan 0.000 0.507 26 L N -0.488 120.624 121.223 -0.186 0.000 2.477 26 L HA 0.444 4.784 4.340 0.000 0.000 0.220 26 L C 1.633 178.368 176.870 -0.225 0.000 1.106 26 L CA -0.196 54.532 54.840 -0.187 0.000 0.851 26 L CB -0.196 41.744 42.059 -0.198 0.000 0.994 26 L HN 0.467 nan 8.230 nan 0.000 0.462 27 I N 0.669 121.072 120.570 -0.278 0.000 2.741 27 I HA 0.300 4.471 4.170 0.000 0.000 0.288 27 I C 1.393 177.318 176.117 -0.320 0.000 1.192 27 I CA 1.102 62.208 61.300 -0.324 0.000 1.426 27 I CB -0.173 37.623 38.000 -0.340 0.000 1.367 27 I HN 0.416 nan 8.210 nan 0.000 0.563 28 G N 4.223 112.717 108.800 -0.510 0.000 4.365 28 G HA2 -0.414 3.546 3.960 0.000 0.000 0.214 28 G HA3 -0.414 3.546 3.960 0.000 0.000 0.214 28 G C 0.932 175.705 174.900 -0.211 0.000 1.450 28 G CA 0.992 45.836 45.100 -0.427 0.000 0.937 28 G HN 0.932 nan 8.290 nan 0.000 0.625 29 T N -1.151 113.315 114.554 -0.147 0.000 2.564 29 T HA 0.077 4.427 4.350 0.000 0.000 0.259 29 T C 1.867 176.506 174.700 -0.101 0.000 1.087 29 T CA 2.044 64.087 62.100 -0.096 0.000 1.184 29 T CB -0.374 68.447 68.868 -0.078 0.000 0.864 29 T HN 0.412 nan 8.240 nan 0.000 0.403 30 E N 1.125 121.255 120.200 -0.117 0.000 2.033 30 E HA 0.224 4.575 4.350 0.000 0.000 0.189 30 E C 0.890 177.411 176.600 -0.132 0.000 0.979 30 E CA 0.579 56.910 56.400 -0.115 0.000 0.802 30 E CB -0.003 29.626 29.700 -0.118 0.000 0.763 30 E HN 0.597 nan 8.360 nan 0.000 0.449 31 I N 1.537 122.008 120.570 -0.164 0.000 2.474 31 I HA 0.159 4.329 4.170 0.000 0.000 0.294 31 I C -0.236 175.770 176.117 -0.186 0.000 1.005 31 I CA -0.679 60.526 61.300 -0.159 0.000 1.113 31 I CB 1.813 39.712 38.000 -0.167 0.000 1.289 31 I HN -0.200 nan 8.210 nan 0.000 0.436 32 D N 6.571 126.909 120.400 -0.104 0.000 2.460 32 D HA 0.190 4.830 4.640 0.000 0.000 0.232 32 D C -0.661 175.705 176.300 0.109 0.000 1.079 32 D CA -0.384 53.586 54.000 -0.050 0.000 0.864 32 D CB 1.600 42.438 40.800 0.062 0.000 1.048 32 D HN 0.125 nan 8.370 nan 0.000 0.523 33 V N 5.523 125.553 119.914 0.192 0.000 2.302 33 V HA -0.017 4.103 4.120 0.000 0.000 0.244 33 V C 1.955 178.189 176.094 0.233 0.000 1.160 33 V CA -0.295 62.141 62.300 0.227 0.000 1.127 33 V CB 0.508 32.539 31.823 0.347 0.000 1.253 33 V HN 0.443 nan 8.190 nan 0.000 0.496 34 V N 3.362 123.380 119.914 0.173 0.000 2.324 34 V HA -0.104 4.016 4.120 0.000 0.000 0.250 34 V C 1.120 177.255 176.094 0.068 0.000 1.060 34 V CA 2.093 64.468 62.300 0.126 0.000 1.042 34 V CB -0.566 31.336 31.823 0.132 0.000 0.650 34 V HN 0.972 nan 8.190 nan 0.000 0.450 35 A N -1.346 121.516 122.820 0.070 0.000 2.567 35 A HA 0.647 4.967 4.320 0.000 0.000 0.291 35 A C -1.167 176.386 177.584 -0.051 0.000 1.048 35 A CA 0.110 52.139 52.037 -0.012 0.000 0.661 35 A CB 1.503 20.511 19.000 0.012 0.000 1.288 35 A HN 0.826 nan 8.150 nan 0.000 0.424 36 V N -1.200 118.585 119.914 -0.216 0.000 2.680 36 V HA 0.912 5.032 4.120 0.000 0.000 0.309 36 V C -0.662 175.309 176.094 -0.204 0.000 1.052 36 V CA -0.783 61.317 62.300 -0.333 0.000 0.908 36 V CB 1.281 32.489 31.823 -1.026 0.000 1.001 36 V HN 1.080 nan 8.190 nan 0.000 0.431 37 V N 3.455 123.336 119.914 -0.056 0.000 2.555 37 V HA 0.762 4.883 4.120 0.000 0.000 0.302 37 V C -0.502 175.648 176.094 0.093 0.000 1.038 37 V CA -0.087 62.223 62.300 0.016 0.000 0.887 37 V CB 1.430 33.284 31.823 0.051 0.000 0.991 37 V HN 1.148 nan 8.190 nan 0.000 0.434 38 D N 2.465 122.946 120.400 0.135 0.000 2.671 38 D HA 0.265 4.905 4.640 0.000 0.000 0.273 38 D C 0.579 176.999 176.300 0.200 0.000 1.264 38 D CA -0.546 53.582 54.000 0.214 0.000 0.788 38 D CB 2.026 43.021 40.800 0.325 0.000 1.324 38 D HN 0.291 nan 8.370 nan 0.000 0.424 39 M N -0.033 119.684 119.600 0.195 0.000 2.530 39 M HA -0.043 4.438 4.480 0.000 0.000 0.261 39 M C 0.980 177.358 176.300 0.131 0.000 1.067 39 M CA 1.120 56.505 55.300 0.142 0.000 1.071 39 M CB -0.978 31.699 32.600 0.128 0.000 1.405 39 M HN 0.170 nan 8.290 nan 0.000 0.478 40 S N -0.210 115.607 115.700 0.195 0.000 2.570 40 S HA 0.457 4.927 4.470 0.000 0.000 0.286 40 S C 0.581 175.269 174.600 0.147 0.000 1.099 40 S CA -0.505 57.766 58.200 0.117 0.000 0.913 40 S CB 1.722 64.955 63.200 0.054 0.000 1.085 40 S HN 0.373 nan 8.310 nan 0.000 0.480 41 T N 0.060 114.626 114.554 0.020 0.000 3.132 41 T HA 0.279 4.629 4.350 0.000 0.000 0.274 41 T C 0.244 174.875 174.700 -0.116 0.000 1.011 41 T CA -0.378 61.743 62.100 0.036 0.000 0.899 41 T CB -0.419 68.469 68.868 0.034 0.000 1.089 41 T HN 0.446 nan 8.240 nan 0.000 0.543 42 N N 2.129 120.661 118.700 -0.279 0.000 2.410 42 N HA 0.239 4.979 4.740 0.000 0.000 0.281 42 N C 1.404 176.675 175.510 -0.398 0.000 1.241 42 N CA 0.308 53.196 53.050 -0.270 0.000 0.998 42 N CB 0.691 39.045 38.487 -0.222 0.000 1.376 42 N HN 0.498 nan 8.380 nan 0.000 0.490 43 A N 3.796 126.530 122.820 -0.142 0.000 2.019 43 A HA -0.138 4.182 4.320 0.000 0.000 0.219 43 A C 1.876 179.508 177.584 0.080 0.000 1.164 43 A CA 1.147 53.202 52.037 0.031 0.000 0.644 43 A CB -0.157 18.897 19.000 0.090 0.000 0.805 43 A HN 0.755 nan 8.150 nan 0.000 0.449 44 E N -1.687 118.542 120.200 0.049 0.000 2.106 44 E HA -0.197 4.153 4.350 0.000 0.000 0.192 44 E C 1.820 178.540 176.600 0.200 0.000 0.984 44 E CA 1.319 57.788 56.400 0.116 0.000 0.806 44 E CB -0.276 29.473 29.700 0.082 0.000 0.750 44 E HN 0.797 nan 8.360 nan 0.000 0.458 45 Y N 0.632 120.923 120.300 -0.015 0.000 2.200 45 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 45 Y C 1.849 177.914 175.900 0.275 0.000 1.137 45 Y CA 1.099 59.245 58.100 0.077 0.000 1.163 45 Y CB -0.250 38.160 38.460 -0.082 0.000 0.988 45 Y HN -0.075 nan 8.280 nan 0.000 0.518 46 F N -0.061 120.007 119.950 0.197 0.000 2.171 46 F HA -0.130 4.398 4.527 0.000 0.000 0.300 46 F C 2.634 178.521 175.800 0.144 0.000 1.090 46 F CA 0.877 58.976 58.000 0.165 0.000 1.293 46 F CB -1.573 37.586 39.000 0.264 0.000 1.013 46 F HN 0.138 nan 8.300 nan 0.000 0.486 47 A N -0.731 122.296 122.820 0.346 0.000 1.902 47 A HA -0.248 4.072 4.320 0.000 0.000 0.217 47 A C 2.155 179.864 177.584 0.207 0.000 1.181 47 A CA 1.501 53.694 52.037 0.260 0.000 0.623 47 A CB -1.516 17.619 19.000 0.223 0.000 0.818 47 A HN 0.441 nan 8.150 nan 0.000 0.443 48 Y N 0.622 120.995 120.300 0.123 0.000 2.097 48 Y HA -0.275 4.275 4.550 0.000 0.000 0.282 48 Y C 2.428 178.387 175.900 0.098 0.000 1.152 48 Y CA 2.362 60.547 58.100 0.141 0.000 1.136 48 Y CB -0.705 37.827 38.460 0.121 0.000 0.975 48 Y HN 0.437 nan 8.280 nan 0.000 0.498 49 Q N -0.532 119.126 119.800 -0.235 0.000 2.135 49 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 49 Q C 2.338 178.242 176.000 -0.160 0.000 0.981 49 Q CA 2.104 57.721 55.803 -0.311 0.000 0.856 49 Q CB -0.183 28.433 28.738 -0.203 0.000 0.902 49 Q HN 0.581 nan 8.270 nan 0.000 0.425 50 M N -0.226 119.361 119.600 -0.022 0.000 2.288 50 M HA -0.106 4.374 4.480 0.000 0.000 0.266 50 M C 1.745 178.004 176.300 -0.068 0.000 1.072 50 M CA 1.181 56.512 55.300 0.050 0.000 1.132 50 M CB 0.081 32.823 32.600 0.236 0.000 1.386 50 M HN 0.001 nan 8.290 nan 0.000 0.432 51 K N -0.647 119.642 120.400 -0.185 0.000 2.288 51 K HA -0.022 4.298 4.320 0.000 0.000 0.201 51 K C -0.081 176.067 176.600 -0.755 0.000 1.048 51 K CA 0.700 56.714 56.287 -0.456 0.000 0.956 51 K CB 0.157 32.357 32.500 -0.500 0.000 0.746 51 K HN 0.371 nan 8.250 nan 0.000 0.461 52 H N 0.032 118.996 119.070 -0.176 0.000 2.823 52 H HA 0.209 4.765 4.556 0.000 0.000 0.332 52 H C -1.330 173.901 175.328 -0.163 0.000 0.980 52 H CA -0.577 55.365 56.048 -0.176 0.000 1.286 52 H CB 1.443 31.064 29.762 -0.235 0.000 1.541 52 H HN 0.030 nan 8.280 nan 0.000 0.521 53 D N 2.371 122.774 120.400 0.006 0.000 2.593 53 D HA 0.123 4.764 4.640 0.000 0.000 0.251 53 D C 0.633 176.933 176.300 -0.000 0.000 1.140 53 D CA -0.395 53.615 54.000 0.018 0.000 0.855 53 D CB 1.961 42.809 40.800 0.081 0.000 1.267 53 D HN 0.404 nan 8.370 nan 0.000 0.532 54 T N 2.076 116.628 114.554 -0.003 0.000 2.699 54 T HA -0.120 4.231 4.350 0.000 0.000 0.268 54 T C 1.808 176.458 174.700 -0.083 0.000 1.036 54 T CA 1.124 63.212 62.100 -0.021 0.000 1.147 54 T CB 0.254 69.124 68.868 0.002 0.000 0.862 54 T HN 0.305 nan 8.240 nan 0.000 0.446 55 V N 0.089 119.910 119.914 -0.154 0.000 2.575 55 V HA 0.014 4.134 4.120 0.000 0.000 0.242 55 V C 1.867 177.666 176.094 -0.492 0.000 1.045 55 V CA 0.968 63.058 62.300 -0.350 0.000 1.065 55 V CB -0.304 31.209 31.823 -0.517 0.000 0.717 55 V HN 0.527 nan 8.190 nan 0.000 0.467 56 H N 0.082 119.092 119.070 -0.100 0.000 2.551 56 H HA 0.403 4.959 4.556 0.000 0.000 0.271 56 H C 1.398 176.620 175.328 -0.175 0.000 0.984 56 H CA 0.746 56.674 56.048 -0.200 0.000 1.164 56 H CB 0.146 29.789 29.762 -0.198 0.000 1.437 56 H HN 0.466 nan 8.280 nan 0.000 0.550 57 G N 1.692 110.459 108.800 -0.055 0.000 2.601 57 G HA2 -0.329 3.631 3.960 0.000 0.000 0.252 57 G HA3 -0.329 3.631 3.960 0.000 0.000 0.252 57 G C -0.105 174.763 174.900 -0.054 0.000 1.294 57 G CA -0.257 44.811 45.100 -0.054 0.000 0.912 57 G HN 0.412 nan 8.290 nan 0.000 0.574 58 R N 1.731 122.183 120.500 -0.080 0.000 2.490 58 R HA 0.558 4.898 4.340 0.000 0.000 0.278 58 R C -1.472 174.721 176.300 -0.179 0.000 1.069 58 R CA -0.749 55.267 56.100 -0.140 0.000 1.080 58 R CB 0.699 30.926 30.300 -0.122 0.000 1.030 58 R HN 0.586 nan 8.270 nan 0.000 0.491 59 P HA 0.093 nan 4.420 nan 0.000 0.274 59 P C -0.817 176.206 177.300 -0.462 0.000 1.231 59 P CA -0.286 62.496 63.100 -0.530 0.000 0.790 59 P CB 0.886 31.901 31.700 -1.142 0.000 0.951 60 K N 0.985 121.202 120.400 -0.304 0.000 2.444 60 K HA 0.079 4.399 4.320 0.000 0.000 0.193 60 K C 0.642 177.232 176.600 -0.017 0.000 1.024 60 K CA 0.425 56.661 56.287 -0.085 0.000 1.077 60 K CB -0.639 31.895 32.500 0.057 0.000 0.833 60 K HN 0.602 nan 8.250 nan 0.000 0.517 61 Y N -1.048 119.259 120.300 0.012 0.000 2.650 61 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 61 Y C 0.304 176.218 175.900 0.024 0.000 1.082 61 Y CA -1.663 56.445 58.100 0.014 0.000 1.171 61 Y CB 0.170 38.632 38.460 0.004 0.000 1.326 61 Y HN -0.125 nan 8.280 nan 0.000 0.513 62 T N -0.262 114.427 114.554 0.226 0.000 2.799 62 T HA 0.691 5.041 4.350 0.000 0.000 0.286 62 T C -0.855 173.986 174.700 0.236 0.000 0.973 62 T CA -0.634 61.554 62.100 0.147 0.000 1.035 62 T CB 0.967 69.901 68.868 0.110 0.000 0.932 62 T HN 0.625 nan 8.240 nan 0.000 0.469 63 V N 3.114 123.136 119.914 0.181 0.000 2.540 63 V HA 0.683 4.803 4.120 0.000 0.000 0.302 63 V C -0.193 175.995 176.094 0.157 0.000 1.035 63 V CA -0.734 61.698 62.300 0.221 0.000 0.873 63 V CB 1.518 33.495 31.823 0.257 0.000 0.992 63 V HN 1.085 nan 8.190 nan 0.000 0.428 64 E N 2.966 123.259 120.200 0.156 0.000 2.356 64 E HA 0.789 5.139 4.350 0.000 0.000 0.275 64 E C -1.341 175.331 176.600 0.121 0.000 0.904 64 E CA -0.791 55.683 56.400 0.124 0.000 0.757 64 E CB 2.442 32.202 29.700 0.099 0.000 1.232 64 E HN 0.819 nan 8.360 nan 0.000 0.442 65 A N 2.673 125.557 122.820 0.108 0.000 2.318 65 A HA 0.685 5.005 4.320 0.000 0.000 0.324 65 A C -0.431 177.192 177.584 0.066 0.000 1.170 65 A CA -0.407 51.687 52.037 0.095 0.000 0.810 65 A CB 0.877 19.939 19.000 0.103 0.000 1.198 65 A HN 0.526 nan 8.150 nan 0.000 0.484 66 V N -0.215 119.730 119.914 0.052 0.000 3.119 66 V HA 0.728 4.848 4.120 0.000 0.000 0.311 66 V C -0.688 175.420 176.094 0.024 0.000 1.259 66 V CA -1.220 61.101 62.300 0.035 0.000 1.067 66 V CB 1.659 33.501 31.823 0.030 0.000 1.123 66 V HN 0.764 nan 8.190 nan 0.000 0.463 67 K N 0.802 121.211 120.400 0.016 0.000 2.221 67 K HA 0.466 4.786 4.320 0.000 0.000 0.258 67 K C 1.143 177.745 176.600 0.003 0.000 0.944 67 K CA 0.150 56.442 56.287 0.008 0.000 0.823 67 K CB 1.924 34.428 32.500 0.006 0.000 1.113 67 K HN 0.905 nan 8.250 nan 0.000 0.431 68 S N 0.997 116.696 115.700 -0.002 0.000 2.359 68 S HA -0.112 4.358 4.470 0.000 0.000 0.224 68 S C 0.719 175.317 174.600 -0.005 0.000 1.035 68 S CA 0.737 58.933 58.200 -0.006 0.000 1.018 68 S CB -0.006 63.188 63.200 -0.010 0.000 0.876 68 S HN 0.415 nan 8.310 nan 0.000 0.448 69 S N 2.234 117.932 115.700 -0.004 0.000 2.521 69 S HA 0.501 4.972 4.470 0.000 0.000 0.295 69 S C -2.337 172.262 174.600 -0.001 0.000 1.098 69 S CA -1.342 56.856 58.200 -0.003 0.000 0.999 69 S CB 2.201 65.398 63.200 -0.004 0.000 1.034 69 S HN 0.219 nan 8.310 nan 0.000 0.483 70 P HA -0.039 nan 4.420 nan 0.000 0.234 70 P C 0.695 177.995 177.300 0.000 0.000 1.162 70 P CA 0.741 63.842 63.100 0.002 0.000 0.759 70 P CB 0.031 31.733 31.700 0.003 0.000 0.813 71 S N 0.252 115.951 115.700 -0.002 0.000 2.348 71 S HA -0.019 4.451 4.470 0.000 0.000 0.219 71 S C 1.253 175.851 174.600 -0.004 0.000 1.033 71 S CA 0.424 58.623 58.200 -0.003 0.000 0.974 71 S CB -1.202 61.995 63.200 -0.004 0.000 0.868 71 S HN 0.214 nan 8.310 nan 0.000 0.459 72 V N 3.358 123.269 119.914 -0.005 0.000 2.752 72 V HA 0.028 4.148 4.120 0.000 0.000 0.306 72 V C 1.573 177.664 176.094 -0.006 0.000 1.099 72 V CA 0.047 62.343 62.300 -0.006 0.000 1.240 72 V CB 0.381 32.200 31.823 -0.006 0.000 0.887 72 V HN 0.502 nan 8.190 nan 0.000 0.499 73 E N 3.877 124.072 120.200 -0.008 0.000 2.076 73 E HA -0.051 4.299 4.350 0.000 0.000 0.190 73 E C 0.873 177.467 176.600 -0.009 0.000 0.979 73 E CA 1.381 57.776 56.400 -0.009 0.000 0.807 73 E CB -0.497 29.195 29.700 -0.012 0.000 0.761 73 E HN 1.034 nan 8.360 nan 0.000 0.454 74 T N -0.985 113.562 114.554 -0.013 0.000 2.824 74 T HA 0.737 5.087 4.350 0.000 0.000 0.282 74 T C 0.069 174.763 174.700 -0.011 0.000 0.993 74 T CA -0.403 61.688 62.100 -0.015 0.000 0.967 74 T CB 1.880 70.731 68.868 -0.028 0.000 0.960 74 T HN 0.375 nan 8.240 nan 0.000 0.441 75 A N 3.143 125.962 122.820 -0.001 0.000 2.624 75 A HA 0.278 4.598 4.320 0.000 0.000 0.231 75 A C 1.038 178.622 177.584 0.001 0.000 1.034 75 A CA 0.489 52.531 52.037 0.008 0.000 0.754 75 A CB -0.141 18.874 19.000 0.025 0.000 0.953 75 A HN 1.029 nan 8.150 nan 0.000 0.509 76 D N -0.023 120.382 120.400 0.008 0.000 2.562 76 D HA 0.254 4.894 4.640 0.000 0.000 0.246 76 D C -0.548 175.763 176.300 0.018 0.000 1.347 76 D CA 0.058 54.064 54.000 0.010 0.000 0.800 76 D CB -0.479 40.321 40.800 -0.001 0.000 1.111 76 D HN 0.226 nan 8.370 nan 0.000 0.508 77 V N 0.904 120.831 119.914 0.022 0.000 2.789 77 V HA 0.449 4.569 4.120 0.000 0.000 0.311 77 V C -0.913 175.203 176.094 0.037 0.000 1.073 77 V CA -0.864 61.444 62.300 0.012 0.000 0.921 77 V CB 2.396 34.218 31.823 -0.002 0.000 1.009 77 V HN 0.005 nan 8.190 nan 0.000 0.426 78 L N 4.100 125.338 121.223 0.025 0.000 2.325 78 L HA 0.713 5.053 4.340 0.000 0.000 0.278 78 L C -0.393 176.517 176.870 0.067 0.000 1.023 78 L CA -0.181 54.698 54.840 0.065 0.000 0.811 78 L CB 2.068 44.153 42.059 0.042 0.000 1.249 78 L HN 0.475 nan 8.230 nan 0.000 0.431 79 V N 4.541 124.520 119.914 0.108 0.000 2.357 79 V HA 0.402 4.522 4.120 0.000 0.000 0.281 79 V C -0.514 175.680 176.094 0.167 0.000 1.015 79 V CA -0.731 61.635 62.300 0.110 0.000 0.827 79 V CB 1.600 33.470 31.823 0.079 0.000 1.018 79 V HN 0.400 nan 8.190 nan 0.000 0.432 80 V N 4.878 124.917 119.914 0.208 0.000 2.350 80 V HA 0.421 4.541 4.120 0.000 0.000 0.276 80 V C 0.772 176.960 176.094 0.157 0.000 1.028 80 V CA -0.647 61.783 62.300 0.216 0.000 0.860 80 V CB 1.149 33.102 31.823 0.217 0.000 0.990 80 V HN 0.970 nan 8.190 nan 0.000 0.453 81 N N 4.480 123.269 118.700 0.148 0.000 2.710 81 N HA -0.252 4.489 4.740 0.000 0.000 0.249 81 N C 1.227 176.799 175.510 0.104 0.000 1.059 81 N CA 1.568 54.684 53.050 0.110 0.000 0.720 81 N CB -0.973 37.555 38.487 0.069 0.000 0.983 81 N HN 1.397 nan 8.380 nan 0.000 0.544 82 G N -1.194 107.673 108.800 0.111 0.000 2.454 82 G HA2 -0.381 3.580 3.960 0.000 0.000 0.225 82 G HA3 -0.381 3.580 3.960 0.000 0.000 0.225 82 G C 0.041 175.010 174.900 0.114 0.000 1.138 82 G CA 0.606 45.764 45.100 0.097 0.000 0.667 82 G HN 0.811 nan 8.290 nan 0.000 0.512 83 H N 2.254 121.350 119.070 0.043 0.000 2.972 83 H HA 0.559 5.115 4.556 0.000 0.000 0.343 83 H C 0.853 176.217 175.328 0.059 0.000 1.054 83 H CA 0.548 56.623 56.048 0.044 0.000 1.412 83 H CB 0.320 30.106 29.762 0.039 0.000 1.385 83 H HN 0.410 nan 8.280 nan 0.000 0.600 84 R N 4.366 124.571 120.500 -0.490 0.000 2.294 84 R HA 0.329 4.669 4.340 0.000 0.000 0.319 84 R C -0.846 175.255 176.300 -0.331 0.000 0.984 84 R CA -0.896 55.029 56.100 -0.293 0.000 0.861 84 R CB 0.864 31.043 30.300 -0.202 0.000 1.104 84 R HN 0.479 nan 8.270 nan 0.000 0.451 85 I N 3.134 123.628 120.570 -0.127 0.000 2.406 85 I HA 0.232 4.402 4.170 0.000 0.000 0.290 85 I C 0.063 176.120 176.117 -0.099 0.000 0.999 85 I CA -0.559 60.681 61.300 -0.099 0.000 1.124 85 I CB 1.551 39.483 38.000 -0.113 0.000 1.289 85 I HN 0.116 nan 8.210 nan 0.000 0.441 86 K N 4.114 124.462 120.400 -0.087 0.000 2.276 86 K HA 0.352 4.672 4.320 0.000 0.000 0.283 86 K C -1.027 175.521 176.600 -0.088 0.000 1.044 86 K CA -0.322 55.924 56.287 -0.068 0.000 0.944 86 K CB 1.166 33.638 32.500 -0.047 0.000 1.012 86 K HN 0.607 nan 8.250 nan 0.000 0.472 87 C N 4.196 123.468 119.300 -0.047 0.000 2.168 87 C HA 0.270 4.730 4.460 0.000 0.000 0.333 87 C C 0.518 175.505 174.990 -0.005 0.000 1.106 87 C CA -0.990 58.021 59.018 -0.013 0.000 1.574 87 C CB -0.641 27.166 27.740 0.113 0.000 2.055 87 C HN 0.369 nan 8.230 nan 0.000 0.473 88 V N 3.739 123.628 119.914 -0.042 0.000 2.567 88 V HA 0.309 4.430 4.120 0.000 0.000 0.289 88 V C 0.334 176.414 176.094 -0.023 0.000 1.049 88 V CA -0.587 61.679 62.300 -0.056 0.000 0.969 88 V CB 1.526 33.271 31.823 -0.130 0.000 0.995 88 V HN 0.718 nan 8.190 nan 0.000 0.471 89 K N 3.460 123.844 120.400 -0.026 0.000 2.382 89 K HA 0.448 4.768 4.320 0.000 0.000 0.275 89 K C 0.087 176.681 176.600 -0.010 0.000 1.009 89 K CA 0.411 56.697 56.287 -0.000 0.000 0.970 89 K CB 0.644 33.138 32.500 -0.011 0.000 0.934 89 K HN 0.863 nan 8.250 nan 0.000 0.479 90 A N 3.753 126.594 122.820 0.036 0.000 2.332 90 A HA 0.344 4.664 4.320 0.000 0.000 0.258 90 A C -0.628 176.978 177.584 0.037 0.000 1.087 90 A CA -0.290 51.781 52.037 0.056 0.000 0.802 90 A CB 0.357 19.425 19.000 0.115 0.000 1.042 90 A HN 0.700 nan 8.150 nan 0.000 0.489 91 Q N -0.393 119.437 119.800 0.050 0.000 2.413 91 Q HA 0.372 4.713 4.340 0.000 0.000 0.276 91 Q C 0.575 176.630 176.000 0.093 0.000 1.099 91 Q CA -0.703 55.118 55.803 0.032 0.000 0.814 91 Q CB 1.852 30.571 28.738 -0.032 0.000 1.379 91 Q HN 0.834 nan 8.270 nan 0.000 0.436 92 R N 0.417 120.965 120.500 0.079 0.000 2.115 92 R HA -0.037 4.303 4.340 0.000 0.000 0.226 92 R C 0.320 176.699 176.300 0.133 0.000 1.100 92 R CA 0.868 57.045 56.100 0.130 0.000 0.980 92 R CB 0.195 30.547 30.300 0.085 0.000 0.875 92 R HN 0.428 nan 8.270 nan 0.000 0.445 93 N N -0.034 118.673 118.700 0.011 0.000 2.399 93 N HA 0.164 4.904 4.740 0.000 0.000 0.280 93 N C -2.289 173.098 175.510 -0.206 0.000 1.008 93 N CA -2.227 50.762 53.050 -0.101 0.000 0.894 93 N CB 2.001 40.451 38.487 -0.062 0.000 1.273 93 N HN -0.328 nan 8.380 nan 0.000 0.486 94 P HA -0.139 nan 4.420 nan 0.000 0.218 94 P C 0.557 177.752 177.300 -0.176 0.000 1.146 94 P CA 1.265 64.084 63.100 -0.468 0.000 0.813 94 P CB 0.218 31.265 31.700 -1.090 0.000 0.778 95 A N -0.543 122.184 122.820 -0.155 0.000 2.067 95 A HA -0.149 4.171 4.320 0.000 0.000 0.219 95 A C 1.709 179.262 177.584 -0.053 0.000 1.158 95 A CA 1.427 53.428 52.037 -0.060 0.000 0.661 95 A CB -0.920 18.045 19.000 -0.059 0.000 0.801 95 A HN 0.108 nan 8.150 nan 0.000 0.452 96 D N -0.234 120.117 120.400 -0.083 0.000 2.349 96 D HA 0.105 4.745 4.640 0.000 0.000 0.224 96 D C 0.262 176.478 176.300 -0.140 0.000 1.029 96 D CA 0.214 54.162 54.000 -0.086 0.000 0.879 96 D CB 0.004 40.762 40.800 -0.070 0.000 0.906 96 D HN 0.389 nan 8.370 nan 0.000 0.528 97 L N 2.822 123.922 121.223 -0.206 0.000 2.367 97 L HA 0.151 4.491 4.340 0.000 0.000 0.275 97 L C -1.588 175.015 176.870 -0.446 0.000 1.129 97 L CA -1.429 53.138 54.840 -0.454 0.000 0.839 97 L CB 0.692 42.272 42.059 -0.798 0.000 1.133 97 L HN -0.250 nan 8.230 nan 0.000 0.453 98 P HA -0.062 nan 4.420 nan 0.000 0.249 98 P C 0.507 177.722 177.300 -0.142 0.000 1.686 98 P CA 0.144 63.115 63.100 -0.215 0.000 0.873 98 P CB -0.196 31.400 31.700 -0.173 0.000 1.828 99 W N 1.010 122.313 121.300 0.005 0.000 2.354 99 W HA -0.094 4.566 4.660 0.000 0.000 0.315 99 W C 2.635 179.149 176.519 -0.008 0.000 1.206 99 W CA 0.985 58.329 57.345 -0.002 0.000 1.290 99 W CB -1.182 28.279 29.460 0.003 0.000 1.152 99 W HN 0.143 nan 8.180 nan 0.000 0.489 100 G N 0.426 109.361 108.800 0.224 0.000 2.422 100 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 100 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 100 G C 1.422 176.369 174.900 0.080 0.000 1.146 100 G CA 1.254 46.426 45.100 0.119 0.000 0.769 100 G HN 0.240 nan 8.290 nan 0.000 0.547 101 K N 0.064 120.498 120.400 0.056 0.000 2.147 101 K HA 0.082 4.402 4.320 0.000 0.000 0.205 101 K C 2.200 178.822 176.600 0.037 0.000 1.049 101 K CA 0.763 57.066 56.287 0.027 0.000 0.936 101 K CB -0.203 32.293 32.500 -0.005 0.000 0.722 101 K HN 0.372 nan 8.250 nan 0.000 0.446 102 L N -0.553 120.710 121.223 0.066 0.000 2.446 102 L HA 0.170 4.510 4.340 0.000 0.000 0.219 102 L C 1.041 177.971 176.870 0.100 0.000 1.116 102 L CA 0.476 55.364 54.840 0.079 0.000 0.844 102 L CB 0.240 42.363 42.059 0.107 0.000 0.970 102 L HN 0.532 nan 8.230 nan 0.000 0.457 103 G N 0.683 109.548 108.800 0.109 0.000 2.171 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.238 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.238 103 G C -0.041 174.919 174.900 0.100 0.000 1.039 103 G CA -0.119 45.034 45.100 0.088 0.000 0.759 103 G HN 0.068 nan 8.290 nan 0.000 0.501 104 V N 0.893 120.894 119.914 0.146 0.000 2.406 104 V HA 0.321 4.441 4.120 0.000 0.000 0.272 104 V C 0.910 176.983 176.094 -0.033 0.000 1.043 104 V CA 0.041 62.396 62.300 0.092 0.000 0.915 104 V CB 1.479 33.413 31.823 0.185 0.000 0.988 104 V HN 0.302 nan 8.190 nan 0.000 0.466 105 D N 2.642 123.010 120.400 -0.054 0.000 2.259 105 D HA 0.047 4.687 4.640 0.000 0.000 0.216 105 D C -0.123 175.907 176.300 -0.449 0.000 0.961 105 D CA 1.241 55.114 54.000 -0.213 0.000 0.878 105 D CB 0.345 41.056 40.800 -0.148 0.000 1.009 105 D HN 0.547 nan 8.370 nan 0.000 0.490 106 Y N 0.755 120.947 120.300 -0.180 0.000 2.334 106 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 106 Y C -0.074 175.612 175.900 -0.357 0.000 0.960 106 Y CA -0.768 57.201 58.100 -0.218 0.000 1.164 106 Y CB 1.862 40.234 38.460 -0.146 0.000 1.155 106 Y HN -0.382 nan 8.280 nan 0.000 0.478 107 V N 5.747 125.432 119.914 -0.382 0.000 2.370 107 V HA 0.329 4.449 4.120 0.000 0.000 0.283 107 V C 0.078 175.963 176.094 -0.349 0.000 1.023 107 V CA -0.837 61.084 62.300 -0.630 0.000 0.857 107 V CB 1.235 32.356 31.823 -1.169 0.000 0.985 107 V HN 0.627 nan 8.190 nan 0.000 0.443 108 I N 4.197 124.628 120.570 -0.232 0.000 2.308 108 I HA 0.236 4.406 4.170 0.000 0.000 0.293 108 I C 0.348 176.438 176.117 -0.046 0.000 1.078 108 I CA -0.254 60.989 61.300 -0.095 0.000 1.292 108 I CB 0.930 38.907 38.000 -0.039 0.000 1.423 108 I HN 0.583 nan 8.210 nan 0.000 0.493 109 E N 5.696 125.902 120.200 0.009 0.000 2.052 109 E HA 0.136 4.486 4.350 0.000 0.000 0.283 109 E C 0.170 176.877 176.600 0.179 0.000 1.071 109 E CA -0.251 56.242 56.400 0.154 0.000 0.851 109 E CB 0.543 30.404 29.700 0.269 0.000 1.066 109 E HN 0.550 nan 8.360 nan 0.000 0.396 110 S N 1.223 117.038 115.700 0.191 0.000 2.941 110 S HA 0.025 4.495 4.470 0.000 0.000 0.251 110 S C 1.030 175.723 174.600 0.155 0.000 1.029 110 S CA 0.058 58.355 58.200 0.161 0.000 1.062 110 S CB -0.181 63.101 63.200 0.136 0.000 0.977 110 S HN 0.441 nan 8.310 nan 0.000 0.552 111 T N -2.059 112.604 114.554 0.181 0.000 3.067 111 T HA 0.382 4.732 4.350 0.000 0.000 0.261 111 T C 1.836 176.543 174.700 0.012 0.000 1.110 111 T CA 1.046 63.214 62.100 0.113 0.000 1.113 111 T CB -0.586 68.363 68.868 0.135 0.000 0.917 111 T HN 1.366 nan 8.240 nan 0.000 0.499 112 G N 1.207 110.018 108.800 0.018 0.000 2.184 112 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 112 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 112 G C 0.648 175.473 174.900 -0.125 0.000 0.975 112 G CA 0.517 45.605 45.100 -0.020 0.000 0.642 112 G HN 0.579 nan 8.290 nan 0.000 0.536 113 L N -1.251 119.772 121.223 -0.334 0.000 2.616 113 L HA 0.432 4.773 4.340 0.000 0.000 0.229 113 L C 0.668 177.112 176.870 -0.709 0.000 1.110 113 L CA 0.113 54.590 54.840 -0.605 0.000 0.884 113 L CB 0.191 41.693 42.059 -0.928 0.000 1.115 113 L HN 0.155 nan 8.230 nan 0.000 0.481 114 F N -1.003 118.996 119.950 0.081 0.000 2.761 114 F HA 0.166 4.693 4.527 0.000 0.000 0.367 114 F C 1.656 177.503 175.800 0.077 0.000 1.386 114 F CA -0.620 57.424 58.000 0.072 0.000 1.177 114 F CB -0.414 38.636 39.000 0.082 0.000 1.092 114 F HN -0.125 nan 8.300 nan 0.000 0.517 115 T N -4.418 110.224 114.554 0.147 0.000 3.118 115 T HA -0.044 4.306 4.350 0.000 0.000 0.260 115 T C 0.364 175.129 174.700 0.108 0.000 1.139 115 T CA 0.143 62.312 62.100 0.116 0.000 1.085 115 T CB -0.240 68.668 68.868 0.065 0.000 0.934 115 T HN 0.166 nan 8.240 nan 0.000 0.518 116 D N 1.093 121.567 120.400 0.123 0.000 2.295 116 D HA 0.272 4.912 4.640 0.000 0.000 0.248 116 D C 1.243 177.605 176.300 0.104 0.000 1.154 116 D CA -0.512 53.547 54.000 0.099 0.000 0.857 116 D CB 1.417 42.272 40.800 0.092 0.000 1.117 116 D HN 0.013 nan 8.370 nan 0.000 0.468 117 K N 3.379 123.829 120.400 0.083 0.000 2.097 117 K HA -0.249 4.072 4.320 0.000 0.000 0.214 117 K C 1.361 178.005 176.600 0.073 0.000 1.052 117 K CA 1.804 58.139 56.287 0.080 0.000 0.932 117 K CB -0.447 32.093 32.500 0.067 0.000 0.716 117 K HN 0.510 nan 8.250 nan 0.000 0.455 118 L N 0.917 122.178 121.223 0.063 0.000 2.017 118 L HA -0.117 4.223 4.340 0.000 0.000 0.208 118 L C 2.302 179.194 176.870 0.037 0.000 1.073 118 L CA 1.976 56.845 54.840 0.048 0.000 0.745 118 L CB -0.606 41.480 42.059 0.044 0.000 0.894 118 L HN 0.177 nan 8.230 nan 0.000 0.432 119 K N -0.500 119.937 120.400 0.062 0.000 2.057 119 K HA -0.094 4.226 4.320 0.000 0.000 0.207 119 K C 2.199 178.774 176.600 -0.041 0.000 1.049 119 K CA 1.286 57.602 56.287 0.049 0.000 0.931 119 K CB -0.425 32.194 32.500 0.198 0.000 0.714 119 K HN 0.306 nan 8.250 nan 0.000 0.440 120 A N 1.889 124.739 122.820 0.049 0.000 1.933 120 A HA -0.220 4.100 4.320 0.000 0.000 0.218 120 A C 1.815 179.400 177.584 0.003 0.000 1.175 120 A CA 1.511 53.580 52.037 0.053 0.000 0.628 120 A CB -0.427 18.667 19.000 0.156 0.000 0.814 120 A HN 0.322 nan 8.150 nan 0.000 0.444 121 E N -0.549 119.661 120.200 0.016 0.000 2.267 121 E HA -0.150 4.200 4.350 0.000 0.000 0.197 121 E C 1.977 178.561 176.600 -0.026 0.000 0.998 121 E CA 0.512 56.923 56.400 0.019 0.000 0.830 121 E CB -0.408 29.308 29.700 0.026 0.000 0.751 121 E HN 0.661 nan 8.360 nan 0.000 0.491 122 G N 1.281 110.010 108.800 -0.118 0.000 2.469 122 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 122 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 122 G C 1.229 176.077 174.900 -0.087 0.000 1.136 122 G CA 0.950 45.954 45.100 -0.160 0.000 0.759 122 G HN 0.324 nan 8.290 nan 0.000 0.562 123 H N 0.395 119.479 119.070 0.023 0.000 2.387 123 H HA 0.011 4.567 4.556 0.000 0.000 0.299 123 H C 2.696 178.068 175.328 0.073 0.000 1.090 123 H CA 1.144 57.264 56.048 0.121 0.000 1.332 123 H CB -0.144 29.595 29.762 -0.038 0.000 1.386 123 H HN 0.389 nan 8.280 nan 0.000 0.516 124 I N 0.629 121.263 120.570 0.107 0.000 2.353 124 I HA -0.201 3.969 4.170 0.000 0.000 0.248 124 I C 2.176 178.316 176.117 0.038 0.000 1.119 124 I CA 1.000 62.317 61.300 0.028 0.000 1.417 124 I CB -0.132 37.855 38.000 -0.021 0.000 1.078 124 I HN 0.103 nan 8.210 nan 0.000 0.421 125 K N 0.836 121.257 120.400 0.036 0.000 2.283 125 K HA -0.050 4.270 4.320 0.000 0.000 0.202 125 K C 1.960 178.591 176.600 0.053 0.000 1.048 125 K CA 1.128 57.428 56.287 0.022 0.000 0.948 125 K CB -0.244 32.255 32.500 -0.002 0.000 0.742 125 K HN 0.408 nan 8.250 nan 0.000 0.458 126 G N -0.189 108.685 108.800 0.125 0.000 2.813 126 G HA2 0.087 4.048 3.960 0.000 0.000 0.209 126 G HA3 0.087 4.048 3.960 0.000 0.000 0.209 126 G C 0.855 175.873 174.900 0.197 0.000 1.150 126 G CA 0.549 45.748 45.100 0.164 0.000 0.785 126 G HN 0.411 nan 8.290 nan 0.000 0.535 127 G N -1.650 107.252 108.800 0.170 0.000 2.260 127 G HA2 0.221 4.181 3.960 0.000 0.000 0.179 127 G HA3 0.221 4.181 3.960 0.000 0.000 0.179 127 G C 0.462 175.421 174.900 0.097 0.000 1.002 127 G CA 0.102 45.280 45.100 0.131 0.000 0.677 127 G HN 1.073 nan 8.290 nan 0.000 0.486 128 A N 0.230 123.095 122.820 0.076 0.000 2.332 128 A HA 0.769 5.089 4.320 0.000 0.000 0.258 128 A C 1.173 178.671 177.584 -0.144 0.000 1.087 128 A CA 1.062 53.029 52.037 -0.117 0.000 0.802 128 A CB 0.897 19.695 19.000 -0.337 0.000 1.042 128 A HN 0.389 nan 8.150 nan 0.000 0.489 129 K N -0.292 119.963 120.400 -0.242 0.000 2.172 129 K HA 0.107 4.427 4.320 0.000 0.000 0.203 129 K C -0.091 176.361 176.600 -0.246 0.000 1.040 129 K CA 0.711 56.842 56.287 -0.259 0.000 0.974 129 K CB 0.051 32.341 32.500 -0.349 0.000 0.857 129 K HN 0.546 nan 8.250 nan 0.000 0.464 130 K N 0.972 121.153 120.400 -0.365 0.000 2.435 130 K HA 0.392 4.712 4.320 0.000 0.000 0.251 130 K C -1.303 175.215 176.600 -0.136 0.000 0.954 130 K CA -0.807 55.370 56.287 -0.183 0.000 0.820 130 K CB 2.539 34.922 32.500 -0.196 0.000 1.292 130 K HN -0.102 nan 8.250 nan 0.000 0.436 131 V N 1.348 121.251 119.914 -0.019 0.000 2.588 131 V HA 0.412 4.532 4.120 0.000 0.000 0.304 131 V C -0.653 175.452 176.094 0.019 0.000 1.042 131 V CA -1.005 61.279 62.300 -0.027 0.000 0.877 131 V CB 2.181 34.029 31.823 0.042 0.000 0.996 131 V HN 0.425 nan 8.190 nan 0.000 0.425 132 V N 5.896 125.807 119.914 -0.006 0.000 2.350 132 V HA 0.447 4.567 4.120 0.000 0.000 0.285 132 V C -0.023 176.085 176.094 0.024 0.000 1.014 132 V CA -0.356 61.944 62.300 -0.001 0.000 0.831 132 V CB 1.505 33.307 31.823 -0.036 0.000 1.000 132 V HN 0.693 nan 8.190 nan 0.000 0.433 133 I N 4.370 124.975 120.570 0.058 0.000 2.379 133 I HA 0.124 4.295 4.170 0.000 0.000 0.290 133 I C 1.223 177.404 176.117 0.108 0.000 1.063 133 I CA 0.134 61.493 61.300 0.098 0.000 1.351 133 I CB 1.373 39.440 38.000 0.111 0.000 1.410 133 I HN 0.713 nan 8.210 nan 0.000 0.505 134 S N 5.110 120.889 115.700 0.132 0.000 3.033 134 S HA 0.562 5.032 4.470 0.000 0.000 0.258 134 S C 0.177 174.964 174.600 0.313 0.000 1.207 134 S CA -0.266 58.063 58.200 0.215 0.000 1.248 134 S CB -0.385 62.927 63.200 0.186 0.000 0.932 134 S HN 0.793 nan 8.310 nan 0.000 0.472 135 A N 0.544 123.500 122.820 0.226 0.000 2.522 135 A HA 0.690 5.010 4.320 0.000 0.000 0.291 135 A C -3.357 174.280 177.584 0.088 0.000 1.039 135 A CA -1.479 50.635 52.037 0.127 0.000 0.643 135 A CB -0.113 18.935 19.000 0.079 0.000 1.310 135 A HN 0.280 nan 8.150 nan 0.000 0.436 136 P HA 0.405 nan 4.420 nan 0.000 0.267 136 P C -0.352 176.971 177.300 0.040 0.000 1.200 136 P CA 0.670 63.788 63.100 0.030 0.000 0.772 136 P CB 0.783 32.486 31.700 0.005 0.000 0.855 137 A N 1.987 124.829 122.820 0.037 0.000 2.384 137 A HA 0.757 5.077 4.320 0.000 0.000 0.312 137 A C -0.376 177.229 177.584 0.034 0.000 1.113 137 A CA -0.329 51.734 52.037 0.045 0.000 0.779 137 A CB 1.220 20.252 19.000 0.053 0.000 1.307 137 A HN 0.512 nan 8.150 nan 0.000 0.436 138 S N -0.740 114.984 115.700 0.041 0.000 2.634 138 S HA 0.779 5.249 4.470 0.000 0.000 0.296 138 S C 0.510 175.135 174.600 0.041 0.000 1.104 138 S CA 0.068 58.288 58.200 0.034 0.000 0.920 138 S CB 1.481 64.700 63.200 0.031 0.000 1.111 138 S HN 2.664 nan 8.310 nan 0.000 0.493 139 G N -0.319 108.502 108.800 0.035 0.000 2.163 139 G HA2 0.306 4.266 3.960 0.000 0.000 0.213 139 G HA3 0.306 4.266 3.960 0.000 0.000 0.213 139 G C 1.057 175.980 174.900 0.039 0.000 0.991 139 G CA 0.300 45.423 45.100 0.039 0.000 0.653 139 G HN 2.459 nan 8.290 nan 0.000 0.518 140 G N -1.113 107.706 108.800 0.033 0.000 2.165 140 G HA2 0.310 4.270 3.960 0.000 0.000 0.226 140 G HA3 0.310 4.270 3.960 0.000 0.000 0.226 140 G C 0.531 175.452 174.900 0.035 0.000 1.035 140 G CA 0.973 46.092 45.100 0.031 0.000 0.744 140 G HN 2.225 nan 8.290 nan 0.000 0.501 141 A N -0.285 122.553 122.820 0.030 0.000 2.327 141 A HA 0.755 5.075 4.320 0.000 0.000 0.283 141 A C 0.611 178.183 177.584 -0.021 0.000 1.127 141 A CA -0.013 52.040 52.037 0.026 0.000 0.810 141 A CB 0.687 19.711 19.000 0.039 0.000 1.066 141 A HN 0.833 nan 8.150 nan 0.000 0.492 142 K N 1.714 122.070 120.400 -0.074 0.000 2.436 142 K HA 0.208 4.528 4.320 0.000 0.000 0.282 142 K C -0.358 176.158 176.600 -0.140 0.000 1.044 142 K CA 0.752 56.914 56.287 -0.208 0.000 1.028 142 K CB -0.218 31.924 32.500 -0.597 0.000 0.919 142 K HN 0.586 nan 8.250 nan 0.000 0.474 143 T N 5.849 120.337 114.554 -0.111 0.000 2.799 143 T HA 0.514 4.864 4.350 0.000 0.000 0.286 143 T C 0.026 174.668 174.700 -0.097 0.000 0.973 143 T CA -0.515 61.540 62.100 -0.075 0.000 1.035 143 T CB 0.335 69.177 68.868 -0.044 0.000 0.932 143 T HN 0.459 nan 8.240 nan 0.000 0.469 144 I N 2.349 122.864 120.570 -0.092 0.000 2.730 144 I HA 0.525 4.695 4.170 0.000 0.000 0.298 144 I C -0.926 175.130 176.117 -0.101 0.000 1.089 144 I CA -1.219 60.011 61.300 -0.116 0.000 1.041 144 I CB 2.509 40.421 38.000 -0.147 0.000 1.235 144 I HN 0.262 nan 8.210 nan 0.000 0.423 145 V N 5.901 125.745 119.914 -0.117 0.000 2.380 145 V HA 0.306 4.426 4.120 0.000 0.000 0.286 145 V C 0.170 176.177 176.094 -0.145 0.000 1.015 145 V CA -0.741 61.496 62.300 -0.104 0.000 0.834 145 V CB 1.540 33.313 31.823 -0.082 0.000 1.009 145 V HN 0.601 nan 8.190 nan 0.000 0.428 146 M N 3.217 122.725 119.600 -0.154 0.000 2.261 146 M HA 0.201 4.681 4.480 0.000 0.000 0.350 146 M C 1.472 177.690 176.300 -0.138 0.000 1.343 146 M CA 1.459 56.653 55.300 -0.177 0.000 1.003 146 M CB -0.741 31.765 32.600 -0.157 0.000 1.848 146 M HN 1.063 nan 8.290 nan 0.000 0.456 147 G N 2.509 111.225 108.800 -0.139 0.000 2.175 147 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 147 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 147 G C 0.457 175.234 174.900 -0.205 0.000 0.982 147 G CA 0.233 45.270 45.100 -0.105 0.000 0.641 147 G HN 0.561 nan 8.290 nan 0.000 0.527 148 V N 0.028 119.788 119.914 -0.257 0.000 3.159 148 V HA 0.266 4.386 4.120 0.000 0.000 0.234 148 V C 1.151 177.116 176.094 -0.216 0.000 1.313 148 V CA 1.447 63.476 62.300 -0.451 0.000 1.271 148 V CB 0.593 32.225 31.823 -0.318 0.000 1.053 148 V HN 0.746 nan 8.190 nan 0.000 0.476 149 N N 0.289 118.915 118.700 -0.123 0.000 2.453 149 N HA -0.032 4.708 4.740 0.000 0.000 0.267 149 N C 1.227 176.600 175.510 -0.229 0.000 1.482 149 N CA 0.162 53.142 53.050 -0.116 0.000 0.841 149 N CB -0.188 38.207 38.487 -0.153 0.000 1.408 149 N HN 0.479 nan 8.380 nan 0.000 0.490 150 Q N 1.142 120.826 119.800 -0.194 0.000 2.226 150 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 150 Q C 1.224 177.146 176.000 -0.130 0.000 0.975 150 Q CA 1.326 56.913 55.803 -0.360 0.000 0.866 150 Q CB -1.073 27.135 28.738 -0.885 0.000 0.915 150 Q HN 0.700 nan 8.270 nan 0.000 0.440 151 H N 0.760 119.827 119.070 -0.006 0.000 2.518 151 H HA 0.052 4.609 4.556 0.000 0.000 0.289 151 H C 0.500 175.925 175.328 0.162 0.000 1.051 151 H CA 1.141 57.283 56.048 0.156 0.000 1.280 151 H CB -0.142 29.679 29.762 0.099 0.000 1.380 151 H HN 0.485 nan 8.280 nan 0.000 0.566 152 E N 0.271 120.232 120.200 -0.398 0.000 2.502 152 E HA -0.058 4.292 4.350 0.000 0.000 0.194 152 E C -0.376 176.293 176.600 0.114 0.000 1.062 152 E CA -0.392 55.892 56.400 -0.194 0.000 0.867 152 E CB -0.048 29.482 29.700 -0.282 0.000 0.888 152 E HN 0.355 nan 8.360 nan 0.000 0.510 153 Y N 1.915 122.270 120.300 0.091 0.000 2.465 153 Y HA 0.069 4.619 4.550 0.000 0.000 0.331 153 Y C -0.183 175.868 175.900 0.252 0.000 1.102 153 Y CA -0.762 57.489 58.100 0.251 0.000 1.358 153 Y CB 0.900 39.521 38.460 0.269 0.000 1.213 153 Y HN -0.273 nan 8.280 nan 0.000 0.525 154 S N 8.616 124.094 115.700 -0.370 0.000 2.461 154 S HA 0.375 4.845 4.470 0.000 0.000 0.322 154 S C -1.858 172.153 174.600 -0.981 0.000 1.063 154 S CA -1.735 56.037 58.200 -0.713 0.000 1.120 154 S CB 0.944 63.676 63.200 -0.780 0.000 0.968 154 S HN 0.623 nan 8.310 nan 0.000 0.467 155 P HA -0.072 nan 4.420 nan 0.000 0.217 155 P C 1.006 178.161 177.300 -0.243 0.000 1.148 155 P CA 1.170 63.997 63.100 -0.455 0.000 0.828 155 P CB 0.199 31.790 31.700 -0.182 0.000 0.783 156 A N -1.834 120.825 122.820 -0.267 0.000 2.095 156 A HA 0.060 4.380 4.320 0.000 0.000 0.212 156 A C 2.097 179.536 177.584 -0.241 0.000 1.162 156 A CA 1.257 53.211 52.037 -0.139 0.000 0.753 156 A CB -0.572 18.362 19.000 -0.110 0.000 0.840 156 A HN 0.092 nan 8.150 nan 0.000 0.468 157 S N -1.049 114.359 115.700 -0.487 0.000 2.545 157 S HA 0.124 4.594 4.470 0.000 0.000 0.232 157 S C 0.182 174.396 174.600 -0.643 0.000 1.070 157 S CA -0.210 57.679 58.200 -0.519 0.000 0.923 157 S CB -0.147 62.723 63.200 -0.550 0.000 0.806 157 S HN 0.731 nan 8.310 nan 0.000 0.506 158 H N 1.290 120.067 119.070 -0.489 0.000 2.640 158 H HA 0.359 4.915 4.556 0.000 0.000 0.297 158 H C 0.377 175.529 175.328 -0.294 0.000 1.073 158 H CA -0.330 55.557 56.048 -0.269 0.000 1.305 158 H CB 0.529 30.317 29.762 0.043 0.000 1.404 158 H HN 0.248 nan 8.280 nan 0.000 0.459 159 H N 1.968 121.174 119.070 0.226 0.000 3.058 159 H HA 0.177 4.733 4.556 0.000 0.000 0.258 159 H C -0.195 175.199 175.328 0.111 0.000 1.015 159 H CA 0.239 56.372 56.048 0.141 0.000 1.210 159 H CB 1.173 30.974 29.762 0.066 0.000 1.481 159 H HN 0.274 nan 8.280 nan 0.000 0.492 160 V N 2.802 122.834 119.914 0.197 0.000 2.340 160 V HA 0.251 4.371 4.120 0.000 0.000 0.277 160 V C -0.117 176.032 176.094 0.092 0.000 1.017 160 V CA -0.604 61.775 62.300 0.132 0.000 0.820 160 V CB 1.929 33.826 31.823 0.123 0.000 1.028 160 V HN -0.106 nan 8.190 nan 0.000 0.436 161 V N 3.025 122.977 119.914 0.064 0.000 2.630 161 V HA 0.636 4.756 4.120 0.000 0.000 0.305 161 V C 0.319 176.416 176.094 0.005 0.000 1.046 161 V CA -0.414 61.892 62.300 0.009 0.000 0.934 161 V CB 2.130 33.930 31.823 -0.038 0.000 1.003 161 V HN 0.762 nan 8.190 nan 0.000 0.451 162 S N 1.953 117.647 115.700 -0.009 0.000 2.454 162 S HA 0.314 4.784 4.470 0.000 0.000 0.306 162 S C 0.499 175.103 174.600 0.007 0.000 1.100 162 S CA -0.671 57.539 58.200 0.017 0.000 1.087 162 S CB 0.817 64.032 63.200 0.025 0.000 1.019 162 S HN 0.835 nan 8.310 nan 0.000 0.480 163 N N 3.006 121.733 118.700 0.046 0.000 2.314 163 N HA 0.259 4.999 4.740 0.000 0.000 0.200 163 N C 0.768 176.384 175.510 0.178 0.000 1.135 163 N CA 0.438 53.515 53.050 0.045 0.000 0.835 163 N CB -0.160 38.295 38.487 -0.054 0.000 0.989 163 N HN 0.887 nan 8.380 nan 0.000 0.478 164 A N 0.348 123.247 122.820 0.133 0.000 5.823 164 A HA -0.243 4.077 4.320 0.000 0.000 0.273 164 A C 0.203 177.858 177.584 0.119 0.000 2.094 164 A CA 0.827 52.926 52.037 0.103 0.000 0.713 164 A CB -1.853 17.186 19.000 0.065 0.000 1.132 164 A HN 0.561 nan 8.150 nan 0.000 0.363 165 S N -1.861 113.839 115.700 -0.001 0.000 2.715 165 S HA 0.555 5.025 4.470 0.000 0.000 0.307 165 S C 1.355 175.793 174.600 -0.270 0.000 1.119 165 S CA 0.412 58.460 58.200 -0.252 0.000 0.937 165 S CB 0.990 64.100 63.200 -0.151 0.000 1.150 165 S HN 2.460 nan 8.310 nan 0.000 0.521 166 C N 0.037 119.061 119.300 -0.460 0.000 2.432 166 C HA -0.005 4.455 4.460 0.000 0.000 0.277 166 C C 2.512 177.516 174.990 0.024 0.000 1.249 166 C CA 1.505 60.483 59.018 -0.067 0.000 1.725 166 C CB -2.281 25.508 27.740 0.082 0.000 2.028 166 C HN 0.896 nan 8.230 nan 0.000 0.477 167 T N 1.312 115.902 114.554 0.060 0.000 2.746 167 T HA -0.125 4.225 4.350 0.000 0.000 0.267 167 T C 1.873 176.447 174.700 -0.210 0.000 1.039 167 T CA 2.427 64.463 62.100 -0.106 0.000 1.142 167 T CB -0.717 68.220 68.868 0.114 0.000 0.866 167 T HN 0.717 nan 8.240 nan 0.000 0.444 168 T N 2.422 116.917 114.554 -0.099 0.000 2.788 168 T HA -0.084 4.267 4.350 0.000 0.000 0.268 168 T C 1.890 176.534 174.700 -0.093 0.000 1.044 168 T CA 0.804 62.854 62.100 -0.083 0.000 1.139 168 T CB -0.313 68.532 68.868 -0.039 0.000 0.867 168 T HN 0.365 nan 8.240 nan 0.000 0.454 169 N N 0.348 119.011 118.700 -0.062 0.000 2.520 169 N HA -0.049 4.692 4.740 0.000 0.000 0.185 169 N C 1.902 177.340 175.510 -0.119 0.000 1.068 169 N CA 0.512 53.541 53.050 -0.034 0.000 0.911 169 N CB -0.180 38.367 38.487 0.099 0.000 0.961 169 N HN 0.427 nan 8.380 nan 0.000 0.446 170 C N -0.404 118.725 119.300 -0.284 0.000 2.525 170 C HA 0.207 4.668 4.460 0.000 0.000 0.291 170 C C 2.452 177.292 174.990 -0.249 0.000 1.351 170 C CA -0.205 58.588 59.018 -0.376 0.000 1.771 170 C CB -0.877 26.274 27.740 -0.981 0.000 2.177 170 C HN 0.295 nan 8.230 nan 0.000 0.510 171 L N 2.264 123.351 121.223 -0.228 0.000 2.068 171 L HA 0.308 4.648 4.340 0.000 0.000 0.204 171 L C 2.673 179.479 176.870 -0.108 0.000 1.076 171 L CA 2.439 57.187 54.840 -0.153 0.000 0.753 171 L CB -1.104 40.876 42.059 -0.131 0.000 0.910 171 L HN 0.321 nan 8.230 nan 0.000 0.439 172 A N 0.382 123.150 122.820 -0.088 0.000 1.903 172 A HA -0.181 4.140 4.320 0.000 0.000 0.219 172 A C 0.122 177.696 177.584 -0.018 0.000 1.191 172 A CA 2.342 54.349 52.037 -0.050 0.000 0.638 172 A CB -2.175 16.793 19.000 -0.053 0.000 0.823 172 A HN 0.439 nan 8.150 nan 0.000 0.451 173 P HA -0.163 nan 4.420 nan 0.000 0.215 173 P C 1.419 178.728 177.300 0.016 0.000 1.157 173 P CA 1.080 64.184 63.100 0.006 0.000 0.874 173 P CB -0.084 31.602 31.700 -0.024 0.000 0.790 174 I N -1.094 119.443 120.570 -0.056 0.000 2.142 174 I HA -0.164 4.006 4.170 0.000 0.000 0.240 174 I C 2.299 178.331 176.117 -0.142 0.000 1.078 174 I CA 1.588 62.815 61.300 -0.121 0.000 1.343 174 I CB -1.572 36.336 38.000 -0.154 0.000 1.046 174 I HN -0.141 nan 8.210 nan 0.000 0.405 175 V N 0.670 120.509 119.914 -0.126 0.000 2.392 175 V HA -0.323 3.798 4.120 0.000 0.000 0.249 175 V C 2.596 178.666 176.094 -0.040 0.000 1.059 175 V CA 2.186 64.406 62.300 -0.133 0.000 1.051 175 V CB -1.090 30.675 31.823 -0.096 0.000 0.658 175 V HN 0.474 nan 8.190 nan 0.000 0.455 176 H N 0.579 119.612 119.070 -0.061 0.000 2.290 176 H HA -0.168 4.388 4.556 0.000 0.000 0.298 176 H C 2.226 177.576 175.328 0.036 0.000 1.087 176 H CA 2.554 58.600 56.048 -0.002 0.000 1.291 176 H CB -0.330 29.447 29.762 0.025 0.000 1.369 176 H HN 0.281 nan 8.280 nan 0.000 0.492 177 V N -0.296 119.591 119.914 -0.046 0.000 2.548 177 V HA -0.090 4.030 4.120 0.000 0.000 0.249 177 V C 2.308 178.394 176.094 -0.014 0.000 1.055 177 V CA 1.595 63.871 62.300 -0.040 0.000 1.065 177 V CB -0.693 31.146 31.823 0.027 0.000 0.681 177 V HN 0.460 nan 8.190 nan 0.000 0.462 178 L N 1.405 122.587 121.223 -0.068 0.000 2.079 178 L HA -0.137 4.203 4.340 0.000 0.000 0.210 178 L C 2.882 179.796 176.870 0.073 0.000 1.081 178 L CA 2.366 57.187 54.840 -0.032 0.000 0.752 178 L CB -0.829 41.056 42.059 -0.290 0.000 0.896 178 L HN 0.691 nan 8.230 nan 0.000 0.433 179 T N -3.669 110.871 114.554 -0.023 0.000 2.976 179 T HA -0.144 4.206 4.350 0.000 0.000 0.257 179 T C 1.852 176.514 174.700 -0.063 0.000 1.051 179 T CA 0.548 62.637 62.100 -0.018 0.000 1.141 179 T CB -0.052 68.799 68.868 -0.027 0.000 0.881 179 T HN 0.147 nan 8.240 nan 0.000 0.461 180 K N 0.989 121.298 120.400 -0.152 0.000 2.057 180 K HA -0.074 4.247 4.320 0.000 0.000 0.207 180 K C 1.695 178.212 176.600 -0.139 0.000 1.049 180 K CA 1.186 57.351 56.287 -0.203 0.000 0.931 180 K CB -0.002 32.270 32.500 -0.380 0.000 0.714 180 K HN 0.168 nan 8.250 nan 0.000 0.440 181 E N 1.364 121.526 120.200 -0.063 0.000 2.485 181 E HA -0.049 4.301 4.350 0.000 0.000 0.194 181 E C -0.322 176.111 176.600 -0.277 0.000 1.098 181 E CA 0.108 56.444 56.400 -0.107 0.000 0.878 181 E CB -0.259 29.477 29.700 0.061 0.000 0.939 181 E HN 0.315 nan 8.360 nan 0.000 0.503 182 N N -0.078 118.525 118.700 -0.161 0.000 2.735 182 N HA -0.222 4.518 4.740 0.000 0.000 0.248 182 N C 0.255 175.658 175.510 -0.179 0.000 1.083 182 N CA 0.493 53.452 53.050 -0.153 0.000 0.703 182 N CB -1.610 36.774 38.487 -0.172 0.000 1.005 182 N HN 0.202 nan 8.380 nan 0.000 0.550 183 F N 0.567 120.518 119.950 0.001 0.000 2.456 183 F HA 0.156 4.683 4.527 0.000 0.000 0.298 183 F C 2.019 177.881 175.800 0.103 0.000 1.104 183 F CA 1.418 59.448 58.000 0.050 0.000 1.435 183 F CB -0.039 38.996 39.000 0.058 0.000 1.078 183 F HN 0.316 nan 8.300 nan 0.000 0.546 184 G N 1.119 110.058 108.800 0.232 0.000 2.755 184 G HA2 -0.230 3.730 3.960 0.000 0.000 0.686 184 G HA3 -0.230 3.730 3.960 0.000 0.000 0.686 184 G C -0.810 174.246 174.900 0.259 0.000 1.427 184 G CA -0.268 44.941 45.100 0.182 0.000 0.873 184 G HN 0.404 nan 8.290 nan 0.000 0.580 185 I N 0.707 121.392 120.570 0.192 0.000 2.605 185 I HA 0.322 4.493 4.170 0.000 0.000 0.276 185 I C 0.959 177.168 176.117 0.152 0.000 1.161 185 I CA -0.409 61.034 61.300 0.239 0.000 1.064 185 I CB 0.832 38.918 38.000 0.142 0.000 1.238 185 I HN 0.961 nan 8.210 nan 0.000 0.487 186 E N 3.864 124.149 120.200 0.141 0.000 2.023 186 E HA -0.137 4.214 4.350 0.000 0.000 0.196 186 E C 0.279 176.925 176.600 0.077 0.000 1.003 186 E CA 2.044 58.497 56.400 0.088 0.000 0.809 186 E CB 0.275 30.016 29.700 0.069 0.000 0.755 186 E HN 0.703 nan 8.360 nan 0.000 0.449 187 T N -3.192 111.414 114.554 0.086 0.000 2.821 187 T HA 0.680 5.030 4.350 0.000 0.000 0.306 187 T C -0.391 174.359 174.700 0.084 0.000 1.313 187 T CA -0.496 61.645 62.100 0.069 0.000 1.012 187 T CB 1.988 70.886 68.868 0.050 0.000 1.298 187 T HN 0.222 nan 8.240 nan 0.000 0.502 188 G N 0.403 109.242 108.800 0.065 0.000 2.703 188 G HA2 0.591 4.551 3.960 0.000 0.000 0.294 188 G HA3 0.591 4.551 3.960 0.000 0.000 0.294 188 G C -2.399 172.523 174.900 0.037 0.000 1.451 188 G CA -0.794 44.348 45.100 0.070 0.000 0.869 188 G HN 0.730 nan 8.290 nan 0.000 0.516 189 L N 1.181 122.423 121.223 0.031 0.000 2.385 189 L HA 0.819 5.159 4.340 0.000 0.000 0.273 189 L C 0.006 176.894 176.870 0.031 0.000 0.990 189 L CA -0.799 54.059 54.840 0.030 0.000 0.821 189 L CB 1.880 43.964 42.059 0.041 0.000 1.279 189 L HN 0.853 nan 8.230 nan 0.000 0.412 190 M N 1.022 120.637 119.600 0.025 0.000 2.465 190 M HA 0.848 5.329 4.480 0.000 0.000 0.316 190 M C -0.784 175.543 176.300 0.045 0.000 1.121 190 M CA -0.026 55.290 55.300 0.026 0.000 0.934 190 M CB 2.210 34.810 32.600 0.000 0.000 1.692 190 M HN 0.338 nan 8.290 nan 0.000 0.444 191 T N 1.501 116.096 114.554 0.069 0.000 2.812 191 T HA 0.565 4.915 4.350 0.000 0.000 0.282 191 T C -0.963 173.810 174.700 0.121 0.000 0.990 191 T CA -0.570 61.604 62.100 0.123 0.000 0.960 191 T CB 1.515 70.499 68.868 0.193 0.000 0.948 191 T HN 0.805 nan 8.240 nan 0.000 0.438 192 T N 3.529 118.175 114.554 0.153 0.000 2.772 192 T HA 0.513 4.863 4.350 0.000 0.000 0.288 192 T C -0.291 174.535 174.700 0.211 0.000 0.994 192 T CA -0.670 61.531 62.100 0.169 0.000 0.951 192 T CB -0.198 68.810 68.868 0.233 0.000 0.933 192 T HN 0.329 nan 8.240 nan 0.000 0.447 193 I N 6.820 127.462 120.570 0.120 0.000 2.329 193 I HA 0.249 4.419 4.170 0.000 0.000 0.295 193 I C 0.712 176.871 176.117 0.071 0.000 1.109 193 I CA -0.112 61.250 61.300 0.104 0.000 1.297 193 I CB -0.125 37.861 38.000 -0.023 0.000 1.433 193 I HN 0.551 nan 8.210 nan 0.000 0.509 194 H N 4.890 123.984 119.070 0.040 0.000 2.457 194 H HA 0.449 5.005 4.556 0.000 0.000 0.335 194 H C -0.279 175.034 175.328 -0.026 0.000 1.115 194 H CA -0.440 55.600 56.048 -0.012 0.000 1.219 194 H CB 1.612 31.395 29.762 0.035 0.000 1.471 194 H HN 0.441 nan 8.280 nan 0.000 0.491 195 S N 3.464 119.169 115.700 0.007 0.000 2.579 195 S HA 0.053 4.523 4.470 0.000 0.000 0.275 195 S C -0.384 174.273 174.600 0.095 0.000 1.345 195 S CA -0.452 57.706 58.200 -0.070 0.000 1.031 195 S CB 0.014 63.075 63.200 -0.232 0.000 0.892 195 S HN 0.465 nan 8.310 nan 0.000 0.529 196 Y N 0.612 120.989 120.300 0.129 0.000 2.385 196 Y HA 0.503 5.053 4.550 0.000 0.000 0.346 196 Y C 0.819 176.779 175.900 0.101 0.000 1.270 196 Y CA -0.855 57.306 58.100 0.102 0.000 1.472 196 Y CB -0.503 37.998 38.460 0.068 0.000 1.354 196 Y HN 0.616 nan 8.280 nan 0.000 0.611 197 T N -2.672 112.077 114.554 0.326 0.000 2.831 197 T HA 0.668 5.018 4.350 0.000 0.000 0.287 197 T C 0.980 175.790 174.700 0.184 0.000 1.070 197 T CA -0.627 61.608 62.100 0.225 0.000 1.010 197 T CB 1.236 70.185 68.868 0.135 0.000 1.264 197 T HN 0.939 nan 8.240 nan 0.000 0.532 198 A N 0.727 123.631 122.820 0.140 0.000 1.986 198 A HA -0.059 4.261 4.320 0.000 0.000 0.220 198 A C 2.363 179.992 177.584 0.074 0.000 1.171 198 A CA 2.585 54.685 52.037 0.105 0.000 0.640 198 A CB -1.848 17.209 19.000 0.095 0.000 0.811 198 A HN 1.211 nan 8.150 nan 0.000 0.451 199 T N -2.473 112.119 114.554 0.063 0.000 3.072 199 T HA 0.028 4.378 4.350 0.000 0.000 0.266 199 T C 0.945 175.666 174.700 0.035 0.000 1.127 199 T CA 0.710 62.834 62.100 0.041 0.000 1.107 199 T CB -0.230 68.655 68.868 0.028 0.000 0.910 199 T HN 0.615 nan 8.240 nan 0.000 0.513 200 Q N 0.551 120.376 119.800 0.043 0.000 2.237 200 Q HA 0.542 4.882 4.340 0.000 0.000 0.219 200 Q C -0.806 175.189 176.000 -0.010 0.000 0.999 200 Q CA -0.705 55.110 55.803 0.020 0.000 0.959 200 Q CB 0.690 29.447 28.738 0.033 0.000 1.173 200 Q HN 0.084 nan 8.270 nan 0.000 0.527 201 K N -0.173 120.207 120.400 -0.033 0.000 2.203 201 K HA 0.183 4.503 4.320 0.000 0.000 0.251 201 K C 0.628 177.177 176.600 -0.085 0.000 0.944 201 K CA -0.224 56.036 56.287 -0.044 0.000 0.829 201 K CB 1.503 33.986 32.500 -0.028 0.000 1.125 201 K HN 0.700 nan 8.250 nan 0.000 0.430 202 T N -1.850 112.656 114.554 -0.080 0.000 2.777 202 T HA -0.041 4.309 4.350 0.000 0.000 0.266 202 T C 1.011 175.665 174.700 -0.076 0.000 1.040 202 T CA 1.080 63.120 62.100 -0.099 0.000 1.141 202 T CB -0.384 68.445 68.868 -0.065 0.000 0.868 202 T HN 0.335 nan 8.240 nan 0.000 0.444 203 V N -1.568 118.317 119.914 -0.050 0.000 3.113 203 V HA 0.566 4.686 4.120 0.000 0.000 0.316 203 V C -1.242 174.832 176.094 -0.033 0.000 1.125 203 V CA -1.536 60.742 62.300 -0.037 0.000 1.026 203 V CB 1.528 33.335 31.823 -0.028 0.000 1.080 203 V HN 0.020 nan 8.190 nan 0.000 0.444 204 D N 1.901 122.284 120.400 -0.027 0.000 2.502 204 D HA 0.451 5.091 4.640 0.000 0.000 0.249 204 D C 0.409 176.689 176.300 -0.034 0.000 1.188 204 D CA 1.596 55.579 54.000 -0.028 0.000 0.890 204 D CB 0.837 41.621 40.800 -0.027 0.000 1.140 204 D HN 1.078 nan 8.370 nan 0.000 0.505 205 G N 0.590 109.368 108.800 -0.036 0.000 3.222 205 G HA2 0.510 4.471 3.960 0.000 0.000 0.263 205 G HA3 0.510 4.471 3.960 0.000 0.000 0.263 205 G C -0.834 174.035 174.900 -0.052 0.000 1.312 205 G CA -0.518 44.559 45.100 -0.039 0.000 0.934 205 G HN 0.317 nan 8.290 nan 0.000 0.577 206 V N 0.560 120.447 119.914 -0.046 0.000 2.498 206 V HA 0.590 4.710 4.120 0.000 0.000 0.279 206 V C 0.369 176.444 176.094 -0.032 0.000 1.048 206 V CA 0.012 62.279 62.300 -0.056 0.000 0.967 206 V CB 1.187 32.983 31.823 -0.045 0.000 0.988 206 V HN 0.681 nan 8.190 nan 0.000 0.473 207 S N 4.079 119.756 115.700 -0.037 0.000 2.777 207 S HA 0.321 4.791 4.470 0.000 0.000 0.140 207 S C 0.666 175.311 174.600 0.074 0.000 1.233 207 S CA -0.517 57.697 58.200 0.023 0.000 1.157 207 S CB 0.062 63.290 63.200 0.047 0.000 1.600 207 S HN 0.640 nan 8.310 nan 0.000 0.432 208 L N 1.920 123.180 121.223 0.062 0.000 2.079 208 L HA -0.150 4.191 4.340 0.000 0.000 0.210 208 L C 2.332 179.386 176.870 0.307 0.000 1.081 208 L CA 1.500 56.434 54.840 0.156 0.000 0.752 208 L CB -0.175 41.944 42.059 0.100 0.000 0.896 208 L HN 0.510 nan 8.230 nan 0.000 0.433 209 K N -0.893 119.616 120.400 0.182 0.000 2.062 209 K HA -0.110 4.210 4.320 0.000 0.000 0.205 209 K C 0.389 177.073 176.600 0.140 0.000 1.051 209 K CA 0.916 57.283 56.287 0.133 0.000 0.941 209 K CB 0.001 32.542 32.500 0.068 0.000 0.719 209 K HN 0.066 nan 8.250 nan 0.000 0.440 210 D N -0.785 119.722 120.400 0.178 0.000 2.404 210 D HA 0.060 4.700 4.640 0.000 0.000 0.267 210 D C 0.095 176.557 176.300 0.268 0.000 1.194 210 D CA -0.585 53.507 54.000 0.153 0.000 0.910 210 D CB 0.212 41.054 40.800 0.069 0.000 1.090 210 D HN -0.046 nan 8.370 nan 0.000 0.511 211 W N 2.565 123.858 121.300 -0.012 0.000 2.317 211 W HA -0.145 4.515 4.660 0.001 0.000 0.318 211 W C 2.001 178.516 176.519 -0.006 0.000 1.227 211 W CA 0.808 58.148 57.345 -0.008 0.000 1.269 211 W CB -0.592 28.865 29.460 -0.006 0.000 1.155 211 W HN 0.434 nan 8.180 nan 0.000 0.484 212 R N -0.769 119.872 120.500 0.234 0.000 2.096 212 R HA -0.057 4.283 4.340 0.000 0.000 0.235 212 R C 2.423 178.777 176.300 0.090 0.000 1.127 212 R CA 1.407 57.585 56.100 0.131 0.000 0.968 212 R CB -1.379 28.971 30.300 0.084 0.000 0.861 212 R HN 0.267 nan 8.270 nan 0.000 0.440 213 G N 0.492 109.342 108.800 0.083 0.000 2.527 213 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 213 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 213 G C 1.230 176.156 174.900 0.044 0.000 1.117 213 G CA 0.768 45.901 45.100 0.055 0.000 0.759 213 G HN 0.469 nan 8.290 nan 0.000 0.556 214 G N -0.327 108.501 108.800 0.048 0.000 3.042 214 G HA2 0.134 4.095 3.960 0.000 0.000 0.212 214 G HA3 0.134 4.095 3.960 0.000 0.000 0.212 214 G C 0.855 175.756 174.900 0.002 0.000 1.166 214 G CA -0.515 44.594 45.100 0.015 0.000 0.767 214 G HN 0.158 nan 8.290 nan 0.000 0.546 215 R N 0.631 121.141 120.500 0.017 0.000 2.531 215 R HA 0.463 4.803 4.340 0.000 0.000 0.273 215 R C 0.433 176.729 176.300 -0.007 0.000 1.070 215 R CA -0.514 55.591 56.100 0.009 0.000 1.112 215 R CB 0.417 30.735 30.300 0.029 0.000 1.049 215 R HN 0.070 nan 8.270 nan 0.000 0.508 216 A N 1.652 124.462 122.820 -0.017 0.000 2.572 216 A HA 0.100 4.420 4.320 0.000 0.000 0.256 216 A C 1.371 178.925 177.584 -0.050 0.000 1.041 216 A CA 0.870 52.883 52.037 -0.041 0.000 0.790 216 A CB -0.182 18.800 19.000 -0.031 0.000 0.947 216 A HN 0.849 nan 8.150 nan 0.000 0.518 217 A N 3.215 125.963 122.820 -0.119 0.000 1.929 217 A HA 0.251 4.572 4.320 0.000 0.000 0.216 217 A C 2.015 179.508 177.584 -0.152 0.000 1.176 217 A CA 1.678 53.622 52.037 -0.156 0.000 0.628 217 A CB -0.370 18.429 19.000 -0.334 0.000 0.816 217 A HN 1.821 nan 8.150 nan 0.000 0.444 218 A N -1.117 121.559 122.820 -0.240 0.000 2.370 218 A HA 0.470 4.790 4.320 0.000 0.000 0.238 218 A C 1.171 178.781 177.584 0.044 0.000 1.289 218 A CA 0.799 52.812 52.037 -0.041 0.000 0.885 218 A CB -0.151 18.803 19.000 -0.077 0.000 0.961 218 A HN 0.830 nan 8.150 nan 0.000 0.499 219 V N -0.751 119.177 119.914 0.024 0.000 3.337 219 V HA 0.302 4.422 4.120 0.000 0.000 0.307 219 V C -0.691 175.431 176.094 0.046 0.000 1.505 219 V CA -0.106 62.214 62.300 0.034 0.000 1.072 219 V CB -0.190 31.641 31.823 0.013 0.000 0.929 219 V HN 0.505 nan 8.190 nan 0.000 0.455 220 N N 0.088 118.826 118.700 0.063 0.000 2.455 220 N HA 0.539 5.279 4.740 0.000 0.000 0.278 220 N C -1.166 174.405 175.510 0.103 0.000 1.291 220 N CA -0.420 52.674 53.050 0.072 0.000 0.780 220 N CB 2.531 41.057 38.487 0.064 0.000 1.520 220 N HN 0.074 nan 8.380 nan 0.000 0.486 221 I N 2.047 122.681 120.570 0.106 0.000 2.297 221 I HA 0.366 4.536 4.170 0.000 0.000 0.291 221 I C -0.196 176.033 176.117 0.187 0.000 1.033 221 I CA -0.299 61.088 61.300 0.146 0.000 1.253 221 I CB 0.616 38.682 38.000 0.111 0.000 1.396 221 I HN 0.236 nan 8.210 nan 0.000 0.476 222 I N 8.812 129.501 120.570 0.200 0.000 2.354 222 I HA 0.336 4.506 4.170 0.000 0.000 0.286 222 I C -2.335 173.850 176.117 0.113 0.000 1.007 222 I CA -2.054 59.336 61.300 0.149 0.000 1.167 222 I CB 1.379 39.441 38.000 0.103 0.000 1.320 222 I HN 0.218 nan 8.210 nan 0.000 0.458 223 P HA 0.149 nan 4.420 nan 0.000 0.269 223 P C -0.716 176.479 177.300 -0.174 0.000 1.215 223 P CA -0.072 62.891 63.100 -0.228 0.000 0.780 223 P CB 0.830 32.413 31.700 -0.195 0.000 0.898 224 S N -0.785 114.762 115.700 -0.254 0.000 2.565 224 S HA 0.561 5.031 4.470 0.000 0.000 0.274 224 S C -0.635 173.863 174.600 -0.171 0.000 1.144 224 S CA -0.814 57.292 58.200 -0.157 0.000 0.849 224 S CB 0.570 63.708 63.200 -0.103 0.000 1.103 224 S HN 0.469 nan 8.310 nan 0.000 0.455 225 T N -0.572 113.909 114.554 -0.122 0.000 2.874 225 T HA 0.744 5.094 4.350 0.000 0.000 0.281 225 T C 0.029 174.676 174.700 -0.088 0.000 0.994 225 T CA -0.443 61.594 62.100 -0.105 0.000 1.015 225 T CB 1.424 70.242 68.868 -0.083 0.000 1.028 225 T HN 1.079 nan 8.240 nan 0.000 0.523 226 T N -0.782 113.730 114.554 -0.070 0.000 2.982 226 T HA 0.578 4.928 4.350 0.000 0.000 0.321 226 T C 0.926 175.601 174.700 -0.041 0.000 1.229 226 T CA -0.127 61.940 62.100 -0.056 0.000 1.044 226 T CB 1.204 70.045 68.868 -0.045 0.000 1.184 226 T HN 0.895 nan 8.240 nan 0.000 0.477 227 G N 1.283 110.062 108.800 -0.036 0.000 3.042 227 G HA2 0.365 4.325 3.960 0.000 0.000 0.212 227 G HA3 0.365 4.325 3.960 0.000 0.000 0.212 227 G C 1.547 176.431 174.900 -0.026 0.000 1.166 227 G CA 0.624 45.707 45.100 -0.028 0.000 0.767 227 G HN 0.963 nan 8.290 nan 0.000 0.546 228 A N 1.020 123.824 122.820 -0.027 0.000 2.024 228 A HA 0.200 4.520 4.320 0.000 0.000 0.220 228 A C 2.655 180.220 177.584 -0.031 0.000 1.164 228 A CA 2.121 54.140 52.037 -0.029 0.000 0.643 228 A CB -0.388 18.597 19.000 -0.026 0.000 0.806 228 A HN 0.600 nan 8.150 nan 0.000 0.451 229 A N 1.004 123.808 122.820 -0.026 0.000 1.840 229 A HA -0.121 4.199 4.320 0.000 0.000 0.214 229 A C 2.120 179.692 177.584 -0.020 0.000 1.198 229 A CA 1.774 53.797 52.037 -0.023 0.000 0.608 229 A CB -0.483 18.506 19.000 -0.018 0.000 0.839 229 A HN 0.684 nan 8.150 nan 0.000 0.443 230 K N -0.317 120.072 120.400 -0.017 0.000 2.057 230 K HA 0.099 4.419 4.320 0.000 0.000 0.206 230 K C 2.059 178.650 176.600 -0.014 0.000 1.050 230 K CA 1.340 57.619 56.287 -0.013 0.000 0.935 230 K CB -0.586 31.906 32.500 -0.012 0.000 0.715 230 K HN 0.233 nan 8.250 nan 0.000 0.439 231 A N 1.944 124.753 122.820 -0.017 0.000 1.948 231 A HA -0.158 4.162 4.320 0.000 0.000 0.220 231 A C 2.403 179.975 177.584 -0.020 0.000 1.177 231 A CA 1.854 53.880 52.037 -0.017 0.000 0.636 231 A CB -0.991 17.998 19.000 -0.018 0.000 0.815 231 A HN 0.258 nan 8.150 nan 0.000 0.449 232 V N 0.184 120.084 119.914 -0.024 0.000 2.720 232 V HA -0.113 4.007 4.120 0.000 0.000 0.256 232 V C 2.236 178.321 176.094 -0.015 0.000 1.082 232 V CA 2.235 64.520 62.300 -0.025 0.000 1.101 232 V CB -0.849 30.955 31.823 -0.032 0.000 0.693 232 V HN 0.565 nan 8.190 nan 0.000 0.479 233 G N -0.718 108.075 108.800 -0.012 0.000 2.471 233 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 233 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 233 G C 1.463 176.361 174.900 -0.004 0.000 1.125 233 G CA 0.969 46.066 45.100 -0.005 0.000 0.775 233 G HN 0.533 nan 8.290 nan 0.000 0.548 234 M N -0.098 119.496 119.600 -0.011 0.000 2.476 234 M HA 0.101 4.581 4.480 0.000 0.000 0.262 234 M C 2.225 178.512 176.300 -0.022 0.000 1.111 234 M CA 0.460 55.751 55.300 -0.015 0.000 1.127 234 M CB 0.452 33.041 32.600 -0.018 0.000 1.376 234 M HN 0.090 nan 8.290 nan 0.000 0.465 235 V N -0.075 119.825 119.914 -0.024 0.000 2.825 235 V HA 0.067 4.188 4.120 0.000 0.000 0.246 235 V C 1.071 177.161 176.094 -0.007 0.000 1.068 235 V CA 0.921 63.202 62.300 -0.033 0.000 1.088 235 V CB 0.211 32.008 31.823 -0.044 0.000 0.733 235 V HN 0.323 nan 8.190 nan 0.000 0.468 236 I N 0.742 121.317 120.570 0.009 0.000 2.668 236 I HA 0.243 4.413 4.170 0.000 0.000 0.276 236 I C -1.880 174.251 176.117 0.024 0.000 1.139 236 I CA -1.619 59.702 61.300 0.035 0.000 1.133 236 I CB 1.701 39.731 38.000 0.051 0.000 1.327 236 I HN 0.078 nan 8.210 nan 0.000 0.520 237 P HA -0.290 nan 4.420 nan 0.000 0.219 237 P C 1.775 179.087 177.300 0.019 0.000 1.161 237 P CA 1.932 65.043 63.100 0.018 0.000 0.909 237 P CB 0.100 31.812 31.700 0.021 0.000 0.793 238 S N -1.454 114.260 115.700 0.024 0.000 2.441 238 S HA -0.202 4.269 4.470 0.000 0.000 0.242 238 S C 1.700 176.313 174.600 0.020 0.000 1.018 238 S CA 1.983 60.196 58.200 0.022 0.000 0.988 238 S CB -2.047 61.168 63.200 0.024 0.000 0.778 238 S HN 0.381 nan 8.310 nan 0.000 0.498 239 T N -1.755 112.809 114.554 0.017 0.000 3.107 239 T HA 0.244 4.594 4.350 0.000 0.000 0.249 239 T C 0.498 175.204 174.700 0.010 0.000 1.096 239 T CA -0.465 61.642 62.100 0.013 0.000 1.012 239 T CB -0.247 68.624 68.868 0.004 0.000 0.977 239 T HN 0.073 nan 8.240 nan 0.000 0.527 240 K N 1.774 122.180 120.400 0.010 0.000 2.472 240 K HA 0.246 4.566 4.320 0.000 0.000 0.280 240 K C 1.533 178.139 176.600 0.010 0.000 1.028 240 K CA 1.105 57.397 56.287 0.008 0.000 1.045 240 K CB 0.258 32.763 32.500 0.008 0.000 0.902 240 K HN 0.520 nan 8.250 nan 0.000 0.478 241 G N 3.255 112.060 108.800 0.008 0.000 2.189 241 G HA2 -0.356 3.605 3.960 0.000 0.000 0.267 241 G HA3 -0.356 3.605 3.960 0.000 0.000 0.267 241 G C 0.861 175.769 174.900 0.014 0.000 0.975 241 G CA 0.839 45.945 45.100 0.010 0.000 0.644 241 G HN 0.644 nan 8.290 nan 0.000 0.537 242 K N -1.302 119.108 120.400 0.016 0.000 2.348 242 K HA 0.400 4.720 4.320 0.000 0.000 0.194 242 K C 0.302 176.916 176.600 0.023 0.000 1.052 242 K CA 0.162 56.463 56.287 0.024 0.000 1.004 242 K CB 0.520 33.038 32.500 0.031 0.000 0.873 242 K HN 0.266 nan 8.250 nan 0.000 0.523 243 L N 0.256 121.486 121.223 0.012 0.000 2.342 243 L HA 0.447 4.787 4.340 0.000 0.000 0.271 243 L C -0.226 176.645 176.870 0.001 0.000 1.008 243 L CA -0.124 54.719 54.840 0.006 0.000 0.818 243 L CB 2.073 44.128 42.059 -0.007 0.000 1.296 243 L HN -0.168 nan 8.230 nan 0.000 0.427 244 T N 0.581 115.136 114.554 0.001 0.000 2.830 244 T HA 0.825 5.175 4.350 0.000 0.000 0.322 244 T C -1.060 173.638 174.700 -0.002 0.000 1.501 244 T CA -0.044 62.055 62.100 -0.003 0.000 1.036 244 T CB 1.576 70.444 68.868 -0.001 0.000 1.379 244 T HN 0.935 nan 8.240 nan 0.000 0.493 245 G N 1.815 110.609 108.800 -0.010 0.000 2.576 245 G HA2 0.633 4.593 3.960 0.000 0.000 0.290 245 G HA3 0.633 4.593 3.960 0.000 0.000 0.290 245 G C -1.214 173.670 174.900 -0.027 0.000 1.442 245 G CA -0.450 44.647 45.100 -0.006 0.000 0.792 245 G HN 1.005 nan 8.290 nan 0.000 0.491 246 M N -0.928 118.653 119.600 -0.032 0.000 2.775 246 M HA 0.906 5.386 4.480 0.000 0.000 0.296 246 M C -0.634 175.613 176.300 -0.090 0.000 1.248 246 M CA -0.937 54.305 55.300 -0.098 0.000 0.800 246 M CB 2.095 34.590 32.600 -0.175 0.000 1.765 246 M HN 0.757 nan 8.290 nan 0.000 0.472 247 S N -0.423 115.166 115.700 -0.186 0.000 2.599 247 S HA 0.827 5.297 4.470 0.000 0.000 0.287 247 S C -1.980 172.461 174.600 -0.265 0.000 1.105 247 S CA -0.567 57.574 58.200 -0.099 0.000 0.899 247 S CB 1.379 64.544 63.200 -0.058 0.000 1.100 247 S HN 0.570 nan 8.310 nan 0.000 0.482 248 F N 3.090 123.070 119.950 0.050 0.000 2.646 248 F HA 0.478 5.005 4.527 0.000 0.000 0.364 248 F C 0.272 176.115 175.800 0.071 0.000 1.137 248 F CA -0.784 57.245 58.000 0.048 0.000 1.085 248 F CB 1.229 40.252 39.000 0.038 0.000 1.331 248 F HN 0.356 nan 8.300 nan 0.000 0.472 249 R N 2.741 123.369 120.500 0.214 0.000 2.370 249 R HA 0.419 4.759 4.340 0.000 0.000 0.309 249 R C -0.303 176.127 176.300 0.215 0.000 1.059 249 R CA -0.207 56.010 56.100 0.196 0.000 0.981 249 R CB 0.508 30.893 30.300 0.143 0.000 0.972 249 R HN 0.453 nan 8.270 nan 0.000 0.437 250 V N 0.707 120.739 119.914 0.197 0.000 3.046 250 V HA 0.549 4.670 4.120 0.000 0.000 0.316 250 V C -2.349 173.869 176.094 0.208 0.000 1.104 250 V CA -2.878 59.523 62.300 0.170 0.000 1.006 250 V CB 2.353 34.239 31.823 0.106 0.000 1.058 250 V HN 0.410 nan 8.190 nan 0.000 0.440 251 P HA 0.141 nan 4.420 nan 0.000 0.233 251 P C -0.308 177.073 177.300 0.135 0.000 1.576 251 P CA 0.832 64.119 63.100 0.311 0.000 0.962 251 P CB -0.913 30.908 31.700 0.202 0.000 1.859 252 T N -3.015 111.418 114.554 -0.200 0.000 2.916 252 T HA 0.373 4.723 4.350 0.000 0.000 0.298 252 T C -2.322 171.822 174.700 -0.925 0.000 1.031 252 T CA -2.373 59.508 62.100 -0.365 0.000 0.993 252 T CB 2.507 71.268 68.868 -0.178 0.000 1.045 252 T HN -0.171 nan 8.240 nan 0.000 0.454 253 P HA 0.110 nan 4.420 nan 0.000 0.223 253 P C -0.110 176.999 177.300 -0.320 0.000 1.151 253 P CA 0.990 63.754 63.100 -0.561 0.000 0.787 253 P CB 0.171 31.788 31.700 -0.139 0.000 0.788 254 D N -2.301 117.945 120.400 -0.256 0.000 2.648 254 D HA 0.367 5.007 4.640 0.000 0.000 0.244 254 D C -1.590 174.625 176.300 -0.141 0.000 1.244 254 D CA -0.456 53.450 54.000 -0.158 0.000 0.772 254 D CB 1.425 42.160 40.800 -0.109 0.000 1.379 254 D HN -0.241 nan 8.370 nan 0.000 0.428 255 V N 0.726 120.550 119.914 -0.149 0.000 3.345 255 V HA 0.054 4.174 4.120 0.000 0.000 0.481 255 V C -0.617 175.311 176.094 -0.277 0.000 0.682 255 V CA 0.412 62.618 62.300 -0.156 0.000 2.024 255 V CB -0.900 30.930 31.823 0.011 0.000 2.475 255 V HN 0.694 nan 8.190 nan 0.000 0.501 256 S N 2.687 118.046 115.700 -0.568 0.000 2.667 256 S HA 0.920 5.390 4.470 0.000 0.000 0.292 256 S C -0.590 173.711 174.600 -0.498 0.000 1.126 256 S CA -0.400 57.410 58.200 -0.650 0.000 0.881 256 S CB 2.586 65.098 63.200 -1.147 0.000 1.132 256 S HN 1.573 nan 8.310 nan 0.000 0.492 257 V N 1.372 121.095 119.914 -0.319 0.000 2.760 257 V HA 0.643 4.763 4.120 0.000 0.000 0.309 257 V C -1.321 174.707 176.094 -0.110 0.000 1.077 257 V CA -0.511 61.566 62.300 -0.371 0.000 0.910 257 V CB 1.922 33.077 31.823 -1.113 0.000 1.008 257 V HN 0.719 nan 8.190 nan 0.000 0.424 258 V N 4.999 124.880 119.914 -0.055 0.000 2.439 258 V HA 0.461 4.581 4.120 0.000 0.000 0.282 258 V C -0.497 175.546 176.094 -0.086 0.000 1.039 258 V CA -0.282 61.998 62.300 -0.033 0.000 0.913 258 V CB 1.786 33.570 31.823 -0.064 0.000 0.983 258 V HN 0.996 nan 8.190 nan 0.000 0.460 259 D N 4.369 124.745 120.400 -0.040 0.000 2.464 259 D HA 0.398 5.038 4.640 0.000 0.000 0.243 259 D C -0.929 175.380 176.300 0.015 0.000 1.104 259 D CA -0.370 53.617 54.000 -0.021 0.000 0.883 259 D CB 1.198 41.989 40.800 -0.015 0.000 1.050 259 D HN 0.340 nan 8.370 nan 0.000 0.524 260 L N 3.424 124.660 121.223 0.022 0.000 2.282 260 L HA 0.605 4.945 4.340 0.000 0.000 0.288 260 L C -0.754 176.178 176.870 0.104 0.000 1.033 260 L CA 0.010 54.874 54.840 0.039 0.000 0.807 260 L CB 1.687 43.737 42.059 -0.015 0.000 1.209 260 L HN 0.293 nan 8.230 nan 0.000 0.423 261 T N 6.777 121.376 114.554 0.075 0.000 2.786 261 T HA 0.665 5.015 4.350 0.000 0.000 0.283 261 T C -0.867 173.814 174.700 -0.030 0.000 0.992 261 T CA -0.081 62.008 62.100 -0.018 0.000 0.954 261 T CB 0.367 69.186 68.868 -0.082 0.000 0.934 261 T HN 0.459 nan 8.240 nan 0.000 0.440 262 F N 0.607 120.354 119.950 -0.339 0.000 2.662 262 F HA 0.773 5.300 4.527 0.000 0.000 0.312 262 F C -0.936 174.670 175.800 -0.323 0.000 1.113 262 F CA -1.851 55.984 58.000 -0.274 0.000 0.951 262 F CB 1.520 40.454 39.000 -0.111 0.000 1.344 262 F HN 0.352 nan 8.300 nan 0.000 0.462 263 R N 2.016 122.297 120.500 -0.365 0.000 2.338 263 R HA 0.808 5.148 4.340 0.000 0.000 0.317 263 R C -0.537 175.706 176.300 -0.094 0.000 0.968 263 R CA -0.661 55.236 56.100 -0.339 0.000 0.849 263 R CB 1.358 31.591 30.300 -0.111 0.000 1.128 263 R HN 1.097 nan 8.270 nan 0.000 0.448 264 A N 2.650 125.414 122.820 -0.094 0.000 2.313 264 A HA 0.207 4.528 4.320 0.000 0.000 0.261 264 A C 0.850 178.523 177.584 0.148 0.000 1.090 264 A CA -0.332 51.817 52.037 0.188 0.000 0.807 264 A CB 0.768 19.958 19.000 0.316 0.000 1.055 264 A HN 0.869 nan 8.150 nan 0.000 0.492 265 T N 0.332 114.990 114.554 0.172 0.000 2.809 265 T HA 0.012 4.363 4.350 0.000 0.000 0.260 265 T C 0.993 175.749 174.700 0.093 0.000 1.039 265 T CA 1.712 63.879 62.100 0.112 0.000 1.141 265 T CB -0.161 68.765 68.868 0.097 0.000 0.869 265 T HN 0.820 nan 8.240 nan 0.000 0.437 266 R N 1.108 121.675 120.500 0.112 0.000 2.832 266 R HA 0.500 4.840 4.340 0.000 0.000 0.271 266 R C -1.417 174.961 176.300 0.130 0.000 0.996 266 R CA -0.934 55.220 56.100 0.090 0.000 0.977 266 R CB 0.808 31.140 30.300 0.054 0.000 1.168 266 R HN -0.095 nan 8.270 nan 0.000 0.482 267 D N 0.852 121.315 120.400 0.105 0.000 2.488 267 D HA 0.108 4.748 4.640 0.000 0.000 0.238 267 D C -0.184 176.217 176.300 0.169 0.000 1.138 267 D CA 0.872 54.952 54.000 0.133 0.000 0.873 267 D CB 1.530 42.384 40.800 0.090 0.000 1.183 267 D HN 0.562 nan 8.370 nan 0.000 0.458 268 T N -0.536 114.166 114.554 0.248 0.000 2.630 268 T HA 0.548 4.898 4.350 0.000 0.000 0.300 268 T C -1.391 173.452 174.700 0.239 0.000 1.261 268 T CA -0.416 61.829 62.100 0.240 0.000 1.060 268 T CB 0.927 70.001 68.868 0.344 0.000 1.670 268 T HN 0.410 nan 8.240 nan 0.000 0.473 269 S N -0.143 115.601 115.700 0.073 0.000 2.618 269 S HA 0.573 5.043 4.470 0.000 0.000 0.277 269 S C 0.592 175.005 174.600 -0.312 0.000 1.138 269 S CA -0.584 57.627 58.200 0.019 0.000 0.844 269 S CB 1.199 64.441 63.200 0.069 0.000 1.127 269 S HN 0.640 nan 8.310 nan 0.000 0.474 270 I N 1.282 121.731 120.570 -0.202 0.000 2.394 270 I HA -0.041 4.129 4.170 0.000 0.000 0.251 270 I C 2.222 178.245 176.117 -0.156 0.000 1.136 270 I CA 1.709 62.848 61.300 -0.268 0.000 1.425 270 I CB -0.681 37.321 38.000 0.003 0.000 1.079 270 I HN 0.765 nan 8.210 nan 0.000 0.425 271 Q N 0.429 120.193 119.800 -0.061 0.000 2.050 271 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 271 Q C 2.178 178.155 176.000 -0.038 0.000 0.980 271 Q CA 1.929 57.719 55.803 -0.022 0.000 0.840 271 Q CB -0.360 28.386 28.738 0.014 0.000 0.898 271 Q HN 0.540 nan 8.270 nan 0.000 0.424 272 E N 0.034 120.219 120.200 -0.025 0.000 2.058 272 E HA -0.198 4.153 4.350 0.000 0.000 0.194 272 E C 1.945 178.539 176.600 -0.010 0.000 0.997 272 E CA 1.229 57.672 56.400 0.071 0.000 0.801 272 E CB -0.230 29.605 29.700 0.225 0.000 0.746 272 E HN 0.341 nan 8.360 nan 0.000 0.450 273 I N 1.067 121.420 120.570 -0.361 0.000 2.208 273 I HA -0.295 3.875 4.170 0.000 0.000 0.245 273 I C 2.326 178.209 176.117 -0.390 0.000 1.097 273 I CA 1.409 62.290 61.300 -0.699 0.000 1.363 273 I CB -0.332 37.190 38.000 -0.797 0.000 1.051 273 I HN 0.133 nan 8.210 nan 0.000 0.413 274 D N 1.198 121.466 120.400 -0.219 0.000 2.087 274 D HA -0.221 4.419 4.640 0.000 0.000 0.192 274 D C 2.164 178.396 176.300 -0.113 0.000 0.993 274 D CA 1.731 55.680 54.000 -0.085 0.000 0.828 274 D CB 0.044 40.874 40.800 0.051 0.000 0.968 274 D HN 0.169 nan 8.370 nan 0.000 0.448 275 K N -0.070 120.286 120.400 -0.074 0.000 2.097 275 K HA -0.079 4.241 4.320 0.000 0.000 0.206 275 K C 2.230 178.778 176.600 -0.088 0.000 1.049 275 K CA 1.108 57.352 56.287 -0.071 0.000 0.933 275 K CB -0.200 32.289 32.500 -0.017 0.000 0.717 275 K HN 0.170 nan 8.250 nan 0.000 0.442 276 A N 1.529 124.324 122.820 -0.041 0.000 1.933 276 A HA -0.128 4.193 4.320 0.000 0.000 0.218 276 A C 2.126 179.649 177.584 -0.102 0.000 1.175 276 A CA 1.196 53.245 52.037 0.021 0.000 0.628 276 A CB -0.522 18.643 19.000 0.275 0.000 0.814 276 A HN 0.160 nan 8.150 nan 0.000 0.444 277 I N -0.538 119.879 120.570 -0.255 0.000 2.202 277 I HA -0.266 3.904 4.170 0.000 0.000 0.242 277 I C 2.471 178.394 176.117 -0.322 0.000 1.091 277 I CA 1.568 62.654 61.300 -0.358 0.000 1.368 277 I CB -0.324 37.241 38.000 -0.725 0.000 1.058 277 I HN 0.285 nan 8.210 nan 0.000 0.410 278 K N 0.655 120.814 120.400 -0.400 0.000 2.032 278 K HA -0.228 4.092 4.320 0.000 0.000 0.209 278 K C 2.255 178.627 176.600 -0.379 0.000 1.048 278 K CA 1.186 57.067 56.287 -0.677 0.000 0.927 278 K CB -0.225 31.784 32.500 -0.818 0.000 0.712 278 K HN 0.100 nan 8.250 nan 0.000 0.441 279 K N 1.205 121.471 120.400 -0.223 0.000 2.063 279 K HA -0.129 4.192 4.320 0.000 0.000 0.208 279 K C 1.973 178.504 176.600 -0.114 0.000 1.048 279 K CA 1.623 57.846 56.287 -0.108 0.000 0.928 279 K CB -0.153 32.325 32.500 -0.037 0.000 0.713 279 K HN 0.156 nan 8.250 nan 0.000 0.442 280 A N 0.636 123.342 122.820 -0.189 0.000 1.968 280 A HA 0.017 4.338 4.320 0.000 0.000 0.217 280 A C 2.273 179.622 177.584 -0.392 0.000 1.169 280 A CA 1.636 53.404 52.037 -0.449 0.000 0.638 280 A CB -0.451 18.267 19.000 -0.470 0.000 0.812 280 A HN 0.392 nan 8.150 nan 0.000 0.446 281 A N -0.809 121.894 122.820 -0.195 0.000 2.067 281 A HA -0.107 4.213 4.320 0.000 0.000 0.219 281 A C 1.959 179.558 177.584 0.025 0.000 1.158 281 A CA 1.453 53.469 52.037 -0.035 0.000 0.661 281 A CB -0.320 18.777 19.000 0.161 0.000 0.801 281 A HN 0.632 nan 8.150 nan 0.000 0.452 282 Q N -0.861 118.939 119.800 0.000 0.000 2.356 282 Q HA 0.053 4.394 4.340 0.000 0.000 0.205 282 Q C 1.450 177.458 176.000 0.015 0.000 0.901 282 Q CA 1.004 56.836 55.803 0.048 0.000 0.938 282 Q CB 0.400 29.178 28.738 0.066 0.000 1.081 282 Q HN 0.862 nan 8.270 nan 0.000 0.517 283 T N -2.598 111.933 114.554 -0.039 0.000 2.233 283 T HA -0.028 4.322 4.350 0.000 0.000 0.172 283 T C 1.272 175.981 174.700 0.016 0.000 0.740 283 T CA -0.011 62.101 62.100 0.020 0.000 1.172 283 T CB -0.924 68.009 68.868 0.108 0.000 2.941 283 T HN 0.206 nan 8.240 nan 0.000 0.398 284 Y N 0.895 121.212 120.300 0.029 0.000 2.680 284 Y HA 0.444 4.994 4.550 0.000 0.000 0.303 284 Y C 1.680 177.608 175.900 0.046 0.000 1.166 284 Y CA 0.009 58.130 58.100 0.035 0.000 1.344 284 Y CB -0.660 37.822 38.460 0.036 0.000 1.002 284 Y HN 0.078 nan 8.280 nan 0.000 0.537 285 M N 0.435 119.833 119.600 -0.336 0.000 2.306 285 M HA 0.191 4.671 4.480 0.000 0.000 0.292 285 M C 0.210 176.460 176.300 -0.083 0.000 1.018 285 M CA -0.252 54.925 55.300 -0.205 0.000 1.007 285 M CB -0.083 32.330 32.600 -0.311 0.000 1.510 285 M HN 0.124 nan 8.290 nan 0.000 0.537 286 K N 0.771 121.141 120.400 -0.050 0.000 2.484 286 K HA 0.219 4.540 4.320 0.000 0.000 0.280 286 K C 1.230 177.836 176.600 0.009 0.000 1.013 286 K CA 1.435 57.723 56.287 0.001 0.000 1.029 286 K CB 0.308 32.819 32.500 0.018 0.000 0.902 286 K HN 0.469 nan 8.250 nan 0.000 0.481 287 G N 3.518 112.330 108.800 0.019 0.000 2.268 287 G HA2 -0.231 3.729 3.960 0.000 0.000 0.240 287 G HA3 -0.231 3.729 3.960 0.000 0.000 0.240 287 G C 0.579 175.485 174.900 0.010 0.000 1.010 287 G CA 0.232 45.340 45.100 0.014 0.000 0.618 287 G HN 0.528 nan 8.290 nan 0.000 0.516 288 I N -0.223 120.350 120.570 0.006 0.000 3.136 288 I HA 0.432 4.602 4.170 0.000 0.000 0.262 288 I C 1.096 177.226 176.117 0.020 0.000 1.132 288 I CA 0.412 61.713 61.300 0.002 0.000 1.450 288 I CB -0.360 37.628 38.000 -0.020 0.000 1.315 288 I HN 0.223 nan 8.210 nan 0.000 0.460 289 L N 1.656 122.890 121.223 0.018 0.000 2.305 289 L HA 0.667 5.007 4.340 0.000 0.000 0.284 289 L C -0.225 176.707 176.870 0.103 0.000 1.013 289 L CA -0.123 54.744 54.840 0.046 0.000 0.819 289 L CB 1.402 43.459 42.059 -0.003 0.000 1.227 289 L HN 0.147 nan 8.230 nan 0.000 0.417 290 G N 3.237 112.139 108.800 0.170 0.000 3.108 290 G HA2 0.742 4.703 3.960 0.000 0.000 0.268 290 G HA3 0.742 4.703 3.960 0.000 0.000 0.268 290 G C -1.508 173.633 174.900 0.402 0.000 1.361 290 G CA -0.531 44.715 45.100 0.243 0.000 1.047 290 G HN 0.600 nan 8.290 nan 0.000 0.540 291 F N -2.295 117.740 119.950 0.143 0.000 2.713 291 F HA 0.828 5.355 4.527 0.000 0.000 0.311 291 F C -0.864 175.000 175.800 0.107 0.000 1.141 291 F CA -1.211 56.894 58.000 0.175 0.000 0.939 291 F CB 1.765 40.921 39.000 0.260 0.000 1.325 291 F HN 0.702 nan 8.300 nan 0.000 0.453 292 T N -0.216 114.326 114.554 -0.020 0.000 2.903 292 T HA 0.393 4.743 4.350 0.000 0.000 0.299 292 T C -1.004 173.694 174.700 -0.003 0.000 1.093 292 T CA -0.442 61.571 62.100 -0.146 0.000 1.002 292 T CB 1.624 70.464 68.868 -0.047 0.000 1.127 292 T HN 0.750 nan 8.240 nan 0.000 0.488 293 D N 2.045 122.424 120.400 -0.035 0.000 2.431 293 D HA 0.195 4.835 4.640 0.000 0.000 0.213 293 D C 0.143 176.438 176.300 -0.009 0.000 1.130 293 D CA 0.094 54.112 54.000 0.029 0.000 0.834 293 D CB 0.958 41.795 40.800 0.061 0.000 0.985 293 D HN 0.616 nan 8.370 nan 0.000 0.504 294 E N 0.927 121.098 120.200 -0.048 0.000 2.250 294 E HA 0.169 4.519 4.350 0.000 0.000 0.265 294 E C 0.023 176.596 176.600 -0.046 0.000 1.033 294 E CA -0.556 55.805 56.400 -0.065 0.000 0.888 294 E CB 1.230 30.857 29.700 -0.123 0.000 1.151 294 E HN -0.127 nan 8.360 nan 0.000 0.412 295 E N 2.052 122.223 120.200 -0.049 0.000 1.972 295 E HA 0.121 4.471 4.350 0.000 0.000 0.292 295 E C -0.339 176.219 176.600 -0.070 0.000 1.193 295 E CA 0.106 56.490 56.400 -0.026 0.000 1.228 295 E CB -0.462 29.226 29.700 -0.021 0.000 1.167 295 E HN 0.303 nan 8.360 nan 0.000 0.479 296 L N 0.804 121.969 121.223 -0.097 0.000 2.416 296 L HA 0.510 4.850 4.340 0.000 0.000 0.262 296 L C 0.577 177.336 176.870 -0.185 0.000 1.093 296 L CA -1.115 53.576 54.840 -0.249 0.000 0.801 296 L CB 1.099 42.852 42.059 -0.509 0.000 1.191 296 L HN 0.043 nan 8.230 nan 0.000 0.459 297 V N -2.827 116.903 119.914 -0.307 0.000 3.102 297 V HA 0.393 4.513 4.120 0.000 0.000 0.312 297 V C 0.816 176.703 176.094 -0.345 0.000 1.135 297 V CA -0.121 62.055 62.300 -0.207 0.000 1.022 297 V CB 1.388 33.173 31.823 -0.063 0.000 1.056 297 V HN 0.907 nan 8.190 nan 0.000 0.436 298 S N 1.801 117.416 115.700 -0.142 0.000 2.390 298 S HA -0.322 4.149 4.470 0.000 0.000 0.234 298 S C 2.025 176.618 174.600 -0.012 0.000 1.063 298 S CA 2.338 60.569 58.200 0.051 0.000 1.108 298 S CB -1.371 61.969 63.200 0.233 0.000 0.975 298 S HN 1.994 nan 8.310 nan 0.000 0.442 299 A N 2.558 125.329 122.820 -0.083 0.000 1.997 299 A HA -0.219 4.101 4.320 0.000 0.000 0.221 299 A C 1.838 179.290 177.584 -0.220 0.000 1.172 299 A CA 1.971 53.931 52.037 -0.130 0.000 0.645 299 A CB -1.015 17.910 19.000 -0.126 0.000 0.813 299 A HN 0.623 nan 8.150 nan 0.000 0.454 300 D N -1.469 118.704 120.400 -0.379 0.000 2.371 300 D HA -0.018 4.622 4.640 0.000 0.000 0.221 300 D C 0.461 176.306 176.300 -0.758 0.000 0.986 300 D CA 0.720 54.356 54.000 -0.607 0.000 0.899 300 D CB -0.210 40.097 40.800 -0.821 0.000 0.902 300 D HN 0.596 nan 8.370 nan 0.000 0.530 301 F N 0.230 120.016 119.950 -0.273 0.000 2.653 301 F HA 0.286 4.814 4.527 0.000 0.000 0.304 301 F C 0.996 176.722 175.800 -0.124 0.000 1.092 301 F CA -0.512 57.372 58.000 -0.192 0.000 1.279 301 F CB 0.217 39.111 39.000 -0.176 0.000 1.044 301 F HN -0.248 nan 8.300 nan 0.000 0.564 302 I N 2.044 122.588 120.570 -0.044 0.000 2.598 302 I HA -0.066 4.105 4.170 0.000 0.000 0.284 302 I C 0.354 176.365 176.117 -0.175 0.000 1.140 302 I CA 0.405 61.652 61.300 -0.087 0.000 1.420 302 I CB 0.086 37.985 38.000 -0.168 0.000 1.387 302 I HN 0.333 nan 8.210 nan 0.000 0.553 303 N N 2.769 121.312 118.700 -0.262 0.000 2.925 303 N HA -0.177 4.563 4.740 0.000 0.000 0.244 303 N C -0.151 175.204 175.510 -0.258 0.000 1.000 303 N CA 0.662 53.257 53.050 -0.758 0.000 0.895 303 N CB -1.018 37.057 38.487 -0.688 0.000 1.119 303 N HN 0.667 nan 8.380 nan 0.000 0.569 304 D N 1.357 121.773 120.400 0.027 0.000 2.317 304 D HA 0.128 4.768 4.640 0.000 0.000 0.252 304 D C 1.012 177.473 176.300 0.268 0.000 1.174 304 D CA -0.136 53.946 54.000 0.137 0.000 0.866 304 D CB 0.212 41.121 40.800 0.182 0.000 1.127 304 D HN 0.439 nan 8.370 nan 0.000 0.467 305 N N 2.687 121.490 118.700 0.172 0.000 2.322 305 N HA -0.011 4.729 4.740 0.000 0.000 0.194 305 N C 0.019 175.535 175.510 0.009 0.000 1.126 305 N CA -0.516 52.529 53.050 -0.008 0.000 0.845 305 N CB 0.476 38.692 38.487 -0.451 0.000 0.976 305 N HN -0.024 nan 8.380 nan 0.000 0.475 306 R N 0.943 121.491 120.500 0.080 0.000 2.389 306 R HA 0.180 4.520 4.340 0.000 0.000 0.295 306 R C 0.994 177.360 176.300 0.109 0.000 1.075 306 R CA -0.061 56.088 56.100 0.081 0.000 1.005 306 R CB 0.856 31.217 30.300 0.102 0.000 0.987 306 R HN 0.041 nan 8.270 nan 0.000 0.452 307 S N 0.277 116.023 115.700 0.076 0.000 2.400 307 S HA -0.110 4.360 4.470 0.000 0.000 0.232 307 S C 0.599 175.244 174.600 0.074 0.000 1.025 307 S CA 1.339 59.587 58.200 0.080 0.000 0.993 307 S CB -0.001 63.217 63.200 0.030 0.000 0.808 307 S HN 0.573 nan 8.310 nan 0.000 0.478 308 S N 0.032 115.777 115.700 0.075 0.000 2.649 308 S HA 0.457 4.927 4.470 0.000 0.000 0.274 308 S C -1.295 173.388 174.600 0.139 0.000 1.176 308 S CA -0.664 57.581 58.200 0.076 0.000 0.988 308 S CB 1.734 64.935 63.200 0.002 0.000 1.071 308 S HN 0.107 nan 8.310 nan 0.000 0.478 309 V N 7.458 127.482 119.914 0.183 0.000 2.325 309 V HA 0.560 4.680 4.120 0.000 0.000 0.280 309 V C -0.908 175.367 176.094 0.302 0.000 1.016 309 V CA -0.626 61.819 62.300 0.242 0.000 0.818 309 V CB 0.663 32.641 31.823 0.258 0.000 1.019 309 V HN 0.919 nan 8.190 nan 0.000 0.434 310 Y N 5.335 125.757 120.300 0.202 0.000 2.721 310 Y HA 0.226 4.776 4.550 0.000 0.000 0.329 310 Y C 0.489 176.557 175.900 0.280 0.000 1.211 310 Y CA 0.127 58.344 58.100 0.195 0.000 1.512 310 Y CB 0.633 39.184 38.460 0.152 0.000 1.249 310 Y HN 0.793 nan 8.280 nan 0.000 0.549 311 D N 4.698 124.939 120.400 -0.264 0.000 2.456 311 D HA 0.050 4.690 4.640 0.000 0.000 0.219 311 D C 0.801 176.711 176.300 -0.650 0.000 1.126 311 D CA 0.242 54.122 54.000 -0.200 0.000 0.890 311 D CB 1.220 42.125 40.800 0.175 0.000 1.025 311 D HN 0.778 nan 8.370 nan 0.000 0.511 312 S N 3.881 119.195 115.700 -0.643 0.000 2.348 312 S HA -0.143 4.327 4.470 0.000 0.000 0.221 312 S C 1.751 176.281 174.600 -0.115 0.000 1.033 312 S CA 0.977 58.923 58.200 -0.424 0.000 1.010 312 S CB 0.126 63.301 63.200 -0.042 0.000 0.891 312 S HN 0.368 nan 8.310 nan 0.000 0.442 313 K N 1.403 121.780 120.400 -0.039 0.000 2.057 313 K HA 0.061 4.381 4.320 0.000 0.000 0.207 313 K C 2.367 178.984 176.600 0.027 0.000 1.049 313 K CA 1.295 57.591 56.287 0.015 0.000 0.931 313 K CB -1.082 31.436 32.500 0.030 0.000 0.714 313 K HN 0.466 nan 8.250 nan 0.000 0.440 314 A N 0.838 123.677 122.820 0.032 0.000 1.933 314 A HA -0.132 4.188 4.320 0.000 0.000 0.218 314 A C 2.371 179.983 177.584 0.047 0.000 1.175 314 A CA 2.122 54.191 52.037 0.054 0.000 0.628 314 A CB -0.852 18.199 19.000 0.085 0.000 0.814 314 A HN 0.308 nan 8.150 nan 0.000 0.444 315 T N 0.536 115.109 114.554 0.031 0.000 2.668 315 T HA -0.068 4.282 4.350 0.000 0.000 0.262 315 T C 1.849 176.612 174.700 0.105 0.000 1.045 315 T CA 1.485 63.646 62.100 0.100 0.000 1.152 315 T CB -0.441 68.552 68.868 0.208 0.000 0.864 315 T HN 0.359 nan 8.240 nan 0.000 0.419 316 L N 0.914 122.191 121.223 0.090 0.000 2.079 316 L HA -0.151 4.189 4.340 0.000 0.000 0.210 316 L C 2.638 179.552 176.870 0.073 0.000 1.081 316 L CA 1.414 56.304 54.840 0.084 0.000 0.752 316 L CB -0.634 41.468 42.059 0.071 0.000 0.896 316 L HN 0.360 nan 8.230 nan 0.000 0.433 317 Q N -0.395 119.443 119.800 0.062 0.000 2.482 317 Q HA 0.002 4.342 4.340 0.000 0.000 0.209 317 Q C 0.434 176.469 176.000 0.059 0.000 0.961 317 Q CA 0.372 56.208 55.803 0.055 0.000 0.945 317 Q CB 0.168 28.934 28.738 0.047 0.000 1.012 317 Q HN 0.488 nan 8.270 nan 0.000 0.515 318 N N 0.446 119.189 118.700 0.071 0.000 2.365 318 N HA 0.162 4.903 4.740 0.000 0.000 0.257 318 N C -0.847 174.719 175.510 0.093 0.000 1.287 318 N CA 0.018 53.110 53.050 0.071 0.000 0.882 318 N CB 0.675 39.200 38.487 0.062 0.000 1.250 318 N HN 0.138 nan 8.380 nan 0.000 0.507 319 N N 0.450 119.215 118.700 0.108 0.000 2.432 319 N HA 0.417 5.157 4.740 0.000 0.000 0.292 319 N C -0.195 175.381 175.510 0.111 0.000 1.193 319 N CA -0.496 52.639 53.050 0.142 0.000 0.878 319 N CB 2.109 40.721 38.487 0.209 0.000 1.252 319 N HN -0.019 nan 8.380 nan 0.000 0.520 320 L N 2.908 124.193 121.223 0.103 0.000 2.455 320 L HA 0.103 4.443 4.340 0.000 0.000 0.272 320 L C -0.707 176.209 176.870 0.078 0.000 1.174 320 L CA -1.133 53.744 54.840 0.061 0.000 0.869 320 L CB 0.389 42.457 42.059 0.015 0.000 1.130 320 L HN 0.432 nan 8.230 nan 0.000 0.474 321 P HA -0.218 nan 4.420 nan 0.000 0.219 321 P C 0.807 178.149 177.300 0.069 0.000 1.159 321 P CA 1.833 64.967 63.100 0.056 0.000 0.944 321 P CB 0.164 31.885 31.700 0.036 0.000 0.792 322 G N -0.937 107.897 108.800 0.058 0.000 4.044 322 G HA2 0.162 4.122 3.960 0.000 0.000 0.297 322 G HA3 0.162 4.122 3.960 0.000 0.000 0.297 322 G C -0.078 174.866 174.900 0.074 0.000 1.101 322 G CA -0.109 45.032 45.100 0.067 0.000 0.884 322 G HN 0.191 nan 8.290 nan 0.000 0.538 323 E N 0.709 120.960 120.200 0.084 0.000 2.398 323 E HA 0.271 4.621 4.350 0.000 0.000 0.263 323 E C 1.045 177.719 176.600 0.123 0.000 1.046 323 E CA 0.332 56.745 56.400 0.020 0.000 0.908 323 E CB 0.715 30.360 29.700 -0.091 0.000 0.963 323 E HN 0.200 nan 8.360 nan 0.000 0.431 324 K N 2.758 123.167 120.400 0.014 0.000 2.450 324 K HA 0.243 4.563 4.320 0.000 0.000 0.206 324 K C 0.898 177.567 176.600 0.115 0.000 1.148 324 K CA -0.234 56.167 56.287 0.190 0.000 1.014 324 K CB 0.830 33.398 32.500 0.113 0.000 0.966 324 K HN 0.243 nan 8.250 nan 0.000 0.566 325 R N -0.574 119.721 120.500 -0.342 0.000 2.562 325 R HA 0.191 4.531 4.340 0.000 0.000 0.191 325 R C -0.102 175.716 176.300 -0.804 0.000 0.835 325 R CA 0.028 55.928 56.100 -0.333 0.000 1.036 325 R CB 0.023 30.253 30.300 -0.117 0.000 1.437 325 R HN -0.038 nan 8.270 nan 0.000 0.654 326 F N 2.178 121.528 119.950 -0.999 0.000 2.413 326 F HA 0.409 4.936 4.527 0.000 0.000 0.359 326 F C -0.745 174.418 175.800 -1.062 0.000 1.122 326 F CA -0.522 56.990 58.000 -0.812 0.000 1.160 326 F CB 0.199 38.936 39.000 -0.438 0.000 1.146 326 F HN -0.232 nan 8.300 nan 0.000 0.514 327 F N 4.073 123.683 119.950 -0.566 0.000 2.611 327 F HA 0.517 5.044 4.527 0.000 0.000 0.324 327 F C -0.488 175.183 175.800 -0.216 0.000 1.061 327 F CA -1.252 56.550 58.000 -0.329 0.000 0.954 327 F CB 1.794 40.579 39.000 -0.359 0.000 1.301 327 F HN 0.140 nan 8.300 nan 0.000 0.482 328 K N 1.400 121.930 120.400 0.216 0.000 2.397 328 K HA 0.775 5.095 4.320 0.000 0.000 0.253 328 K C -2.140 174.583 176.600 0.204 0.000 0.932 328 K CA -0.498 55.894 56.287 0.175 0.000 0.795 328 K CB 1.992 34.570 32.500 0.129 0.000 1.159 328 K HN 0.533 nan 8.250 nan 0.000 0.424 329 V N 4.039 124.061 119.914 0.180 0.000 2.540 329 V HA 0.408 4.528 4.120 0.000 0.000 0.302 329 V C -0.741 175.421 176.094 0.113 0.000 1.035 329 V CA -0.923 61.477 62.300 0.167 0.000 0.873 329 V CB 1.897 33.773 31.823 0.089 0.000 0.992 329 V HN 0.534 nan 8.190 nan 0.000 0.428 330 V N 3.450 123.448 119.914 0.140 0.000 2.417 330 V HA 0.667 4.787 4.120 0.000 0.000 0.291 330 V C -0.053 176.063 176.094 0.037 0.000 1.024 330 V CA -0.139 62.165 62.300 0.006 0.000 0.861 330 V CB 1.798 33.582 31.823 -0.065 0.000 0.985 330 V HN 0.869 nan 8.190 nan 0.000 0.436 331 S N 4.076 119.740 115.700 -0.060 0.000 2.571 331 S HA 0.681 5.151 4.470 0.000 0.000 0.284 331 S C -1.342 173.204 174.600 -0.091 0.000 1.128 331 S CA -0.565 57.646 58.200 0.019 0.000 0.970 331 S CB 0.841 64.093 63.200 0.086 0.000 1.039 331 S HN 0.531 nan 8.310 nan 0.000 0.485 332 W N 3.439 124.643 121.300 -0.160 0.000 2.298 332 W HA 0.682 5.342 4.660 0.001 0.000 0.358 332 W C -0.507 175.996 176.519 -0.027 0.000 1.241 332 W CA -0.167 56.992 57.345 -0.312 0.000 1.385 332 W CB 0.622 29.346 29.460 -1.226 0.000 1.225 332 W HN 0.668 nan 8.180 nan 0.000 0.654 333 Y N -1.229 119.066 120.300 -0.008 0.000 2.465 333 Y HA 0.209 4.759 4.550 0.000 0.000 0.323 333 Y C -1.247 174.693 175.900 0.067 0.000 1.191 333 Y CA -2.151 55.968 58.100 0.031 0.000 1.082 333 Y CB 0.288 38.761 38.460 0.020 0.000 1.334 333 Y HN 0.358 nan 8.280 nan 0.000 0.449 334 D N 4.138 124.645 120.400 0.177 0.000 2.402 334 D HA 0.036 4.677 4.640 0.000 0.000 0.235 334 D C 0.782 177.173 176.300 0.151 0.000 1.226 334 D CA 0.235 54.318 54.000 0.138 0.000 0.918 334 D CB 0.443 41.411 40.800 0.279 0.000 1.043 334 D HN 0.812 nan 8.370 nan 0.000 0.506 335 N N 3.145 121.796 118.700 -0.081 0.000 2.334 335 N HA -0.219 4.521 4.740 0.000 0.000 0.187 335 N C 0.740 176.368 175.510 0.198 0.000 1.016 335 N CA 1.109 54.179 53.050 0.033 0.000 0.879 335 N CB 0.114 38.466 38.487 -0.225 0.000 0.965 335 N HN 0.567 nan 8.380 nan 0.000 0.438 336 E N -0.237 120.108 120.200 0.242 0.000 2.094 336 E HA 0.004 4.355 4.350 0.000 0.000 0.193 336 E C 1.713 178.507 176.600 0.324 0.000 0.950 336 E CA -0.111 56.470 56.400 0.301 0.000 0.842 336 E CB -0.292 29.629 29.700 0.369 0.000 0.816 336 E HN 0.306 nan 8.360 nan 0.000 0.465 337 W N 1.915 123.270 121.300 0.093 0.000 2.329 337 W HA -0.244 4.416 4.660 0.000 0.000 0.324 337 W C 2.387 178.991 176.519 0.142 0.000 1.222 337 W CA 1.891 59.252 57.345 0.027 0.000 1.270 337 W CB -0.168 29.284 29.460 -0.013 0.000 1.167 337 W HN 0.101 nan 8.180 nan 0.000 0.467 338 A N -0.296 122.688 122.820 0.274 0.000 1.873 338 A HA -0.331 3.989 4.320 0.000 0.000 0.218 338 A C 1.774 179.438 177.584 0.133 0.000 1.193 338 A CA 2.021 54.145 52.037 0.145 0.000 0.629 338 A CB -1.878 17.252 19.000 0.218 0.000 0.826 338 A HN 0.547 nan 8.150 nan 0.000 0.447 339 Y N 1.414 121.769 120.300 0.093 0.000 2.151 339 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 339 Y C 2.809 178.708 175.900 -0.002 0.000 1.166 339 Y CA 1.666 59.799 58.100 0.056 0.000 1.163 339 Y CB -0.574 37.940 38.460 0.090 0.000 0.974 339 Y HN 0.311 nan 8.280 nan 0.000 0.511 340 S N -0.799 114.859 115.700 -0.070 0.000 2.370 340 S HA -0.247 4.224 4.470 0.000 0.000 0.226 340 S C 1.615 176.015 174.600 -0.333 0.000 1.033 340 S CA 1.684 59.743 58.200 -0.235 0.000 1.011 340 S CB -0.541 62.516 63.200 -0.238 0.000 0.852 340 S HN 0.633 nan 8.310 nan 0.000 0.457 341 H N 0.920 119.756 119.070 -0.391 0.000 2.423 341 H HA 0.133 4.689 4.556 0.000 0.000 0.297 341 H C 2.297 177.462 175.328 -0.272 0.000 1.075 341 H CA 1.007 56.846 56.048 -0.348 0.000 1.342 341 H CB 0.078 29.642 29.762 -0.331 0.000 1.395 341 H HN 0.042 nan 8.280 nan 0.000 0.530 342 R N 0.081 120.486 120.500 -0.158 0.000 2.092 342 R HA -0.047 4.293 4.340 0.000 0.000 0.231 342 R C 2.272 178.405 176.300 -0.279 0.000 1.119 342 R CA 0.610 56.591 56.100 -0.198 0.000 0.970 342 R CB -0.817 29.368 30.300 -0.191 0.000 0.864 342 R HN 0.251 nan 8.270 nan 0.000 0.440 343 V N 0.636 120.312 119.914 -0.397 0.000 2.407 343 V HA -0.189 3.931 4.120 0.000 0.000 0.248 343 V C 2.507 178.451 176.094 -0.250 0.000 1.055 343 V CA 1.441 63.532 62.300 -0.348 0.000 1.049 343 V CB -0.429 31.175 31.823 -0.365 0.000 0.662 343 V HN 0.009 nan 8.190 nan 0.000 0.455 344 V N 0.093 119.851 119.914 -0.259 0.000 2.307 344 V HA -0.226 3.894 4.120 0.000 0.000 0.245 344 V C 2.290 178.271 176.094 -0.189 0.000 1.045 344 V CA 2.122 64.281 62.300 -0.235 0.000 1.024 344 V CB -0.690 30.957 31.823 -0.293 0.000 0.651 344 V HN 0.532 nan 8.190 nan 0.000 0.449 345 D N -0.002 120.300 120.400 -0.164 0.000 2.123 345 D HA -0.172 4.468 4.640 0.000 0.000 0.196 345 D C 1.949 178.189 176.300 -0.100 0.000 0.992 345 D CA 1.215 55.148 54.000 -0.112 0.000 0.833 345 D CB -0.360 40.383 40.800 -0.095 0.000 0.954 345 D HN 0.335 nan 8.370 nan 0.000 0.455 346 L N 0.545 121.681 121.223 -0.145 0.000 2.046 346 L HA -0.143 4.197 4.340 0.000 0.000 0.208 346 L C 2.224 179.014 176.870 -0.133 0.000 1.077 346 L CA 1.320 56.072 54.840 -0.146 0.000 0.747 346 L CB -0.473 41.479 42.059 -0.178 0.000 0.896 346 L HN -0.114 nan 8.230 nan 0.000 0.432 347 V N 0.079 119.891 119.914 -0.169 0.000 2.261 347 V HA -0.303 3.817 4.120 0.000 0.000 0.246 347 V C 2.707 178.635 176.094 -0.278 0.000 1.047 347 V CA 2.227 64.392 62.300 -0.226 0.000 1.015 347 V CB -0.686 30.999 31.823 -0.230 0.000 0.642 347 V HN 0.467 nan 8.190 nan 0.000 0.446 348 R N -1.220 119.156 120.500 -0.207 0.000 2.105 348 R HA -0.228 4.113 4.340 0.000 0.000 0.239 348 R C 2.295 178.520 176.300 -0.124 0.000 1.135 348 R CA 2.185 58.174 56.100 -0.185 0.000 0.967 348 R CB -0.625 29.599 30.300 -0.126 0.000 0.861 348 R HN 0.627 nan 8.270 nan 0.000 0.442 349 Y N 1.392 121.588 120.300 -0.173 0.000 2.089 349 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 349 Y C 2.360 178.193 175.900 -0.112 0.000 1.139 349 Y CA 1.814 59.843 58.100 -0.118 0.000 1.123 349 Y CB -0.213 38.180 38.460 -0.111 0.000 0.980 349 Y HN -0.099 nan 8.280 nan 0.000 0.493 350 M N -0.114 119.447 119.600 -0.065 0.000 2.073 350 M HA -0.315 4.166 4.480 0.000 0.000 0.258 350 M C 2.476 178.773 176.300 -0.004 0.000 1.070 350 M CA 2.049 57.248 55.300 -0.168 0.000 1.103 350 M CB -0.759 31.649 32.600 -0.320 0.000 1.321 350 M HN 0.449 nan 8.290 nan 0.000 0.405 351 A N 0.314 123.013 122.820 -0.203 0.000 1.883 351 A HA -0.121 4.199 4.320 0.000 0.000 0.217 351 A C 2.378 179.912 177.584 -0.084 0.000 1.186 351 A CA 2.177 54.078 52.037 -0.228 0.000 0.624 351 A CB -1.079 17.563 19.000 -0.597 0.000 0.822 351 A HN 0.546 nan 8.150 nan 0.000 0.444 352 A N -0.785 121.946 122.820 -0.149 0.000 1.972 352 A HA -0.135 4.185 4.320 0.000 0.000 0.219 352 A C 2.115 179.628 177.584 -0.119 0.000 1.169 352 A CA 2.066 54.022 52.037 -0.135 0.000 0.635 352 A CB -0.344 18.549 19.000 -0.177 0.000 0.810 352 A HN 0.537 nan 8.150 nan 0.000 0.446 353 K N -0.575 119.741 120.400 -0.141 0.000 2.137 353 K HA -0.074 4.246 4.320 0.000 0.000 0.202 353 K C 1.171 177.801 176.600 0.050 0.000 1.052 353 K CA 1.115 57.359 56.287 -0.073 0.000 0.961 353 K CB -0.002 32.461 32.500 -0.063 0.000 0.741 353 K HN 0.328 nan 8.250 nan 0.000 0.452 354 D N 0.362 120.851 120.400 0.148 0.000 2.178 354 D HA -0.125 4.516 4.640 0.000 0.000 0.201 354 D C 1.621 177.976 176.300 0.091 0.000 0.980 354 D CA 1.208 55.308 54.000 0.166 0.000 0.842 354 D CB 0.055 41.025 40.800 0.283 0.000 0.948 354 D HN 0.324 nan 8.370 nan 0.000 0.472 355 A N 1.032 123.892 122.820 0.066 0.000 1.898 355 A HA 0.114 4.434 4.320 0.000 0.000 0.214 355 A C 2.323 179.914 177.584 0.011 0.000 1.183 355 A CA 1.608 53.667 52.037 0.037 0.000 0.622 355 A CB -0.557 18.456 19.000 0.022 0.000 0.824 355 A HN 0.201 nan 8.150 nan 0.000 0.444 356 A N 0.650 123.467 122.820 -0.005 0.000 1.883 356 A HA -0.152 4.168 4.320 0.000 0.000 0.217 356 A C 2.481 180.058 177.584 -0.011 0.000 1.186 356 A CA 2.547 54.575 52.037 -0.016 0.000 0.624 356 A CB -1.098 17.882 19.000 -0.034 0.000 0.822 356 A HN 1.068 nan 8.150 nan 0.000 0.444 357 S N -1.215 114.479 115.700 -0.009 0.000 2.515 357 S HA 0.180 4.650 4.470 0.000 0.000 0.231 357 S C 0.785 175.381 174.600 -0.006 0.000 0.987 357 S CA 0.770 58.962 58.200 -0.014 0.000 0.936 357 S CB -0.751 62.434 63.200 -0.026 0.000 0.766 357 S HN 0.958 nan 8.310 nan 0.000 0.528 358 S N 0.000 115.702 115.700 0.003 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.204 58.200 0.006 0.000 1.107 358 S CB 0.000 63.200 63.200 0.000 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517