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 1a7k_1_C DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 P HA 0.341 nan 4.420 nan 0.000 0.267 2 P C -0.490 176.812 177.300 0.004 0.000 1.209 2 P CA 0.202 63.288 63.100 -0.024 0.000 0.763 2 P CB 0.141 31.820 31.700 -0.035 0.000 0.816 3 I N 3.975 124.540 120.570 -0.009 0.000 2.517 3 I HA 0.015 4.185 4.170 0.000 0.000 0.285 3 I C 0.912 177.069 176.117 0.067 0.000 1.106 3 I CA -0.229 61.085 61.300 0.023 0.000 1.402 3 I CB 0.212 38.152 38.000 -0.101 0.000 1.399 3 I HN 0.090 nan 8.210 nan 0.000 0.535 4 K N 7.537 128.018 120.400 0.136 0.000 2.310 4 K HA 0.347 4.667 4.320 0.000 0.000 0.290 4 K C -0.362 176.311 176.600 0.121 0.000 1.077 4 K CA -0.254 56.099 56.287 0.110 0.000 0.922 4 K CB 0.974 33.526 32.500 0.087 0.000 1.057 4 K HN 0.514 nan 8.250 nan 0.000 0.479 5 V N -1.014 118.943 119.914 0.072 0.000 2.960 5 V HA 0.953 5.073 4.120 0.000 0.000 0.315 5 V C 0.139 176.216 176.094 -0.029 0.000 1.087 5 V CA -1.008 61.303 62.300 0.017 0.000 0.982 5 V CB 2.117 33.948 31.823 0.013 0.000 1.039 5 V HN 0.694 nan 8.190 nan 0.000 0.437 6 G N 2.329 111.028 108.800 -0.168 0.000 2.620 6 G HA2 0.706 4.666 3.960 0.000 0.000 0.301 6 G HA3 0.706 4.666 3.960 0.000 0.000 0.301 6 G C -1.372 173.445 174.900 -0.139 0.000 1.347 6 G CA -0.753 44.240 45.100 -0.178 0.000 0.971 6 G HN 0.659 nan 8.290 nan 0.000 0.488 7 I N 1.583 122.190 120.570 0.061 0.000 2.362 7 I HA 0.315 4.485 4.170 0.000 0.000 0.289 7 I C -0.325 175.945 176.117 0.256 0.000 0.994 7 I CA -0.794 60.593 61.300 0.144 0.000 1.158 7 I CB 1.519 39.676 38.000 0.262 0.000 1.315 7 I HN 0.525 nan 8.210 nan 0.000 0.451 8 N N 4.948 123.802 118.700 0.257 0.000 2.469 8 N HA 0.469 5.209 4.740 0.000 0.000 0.253 8 N C -0.002 175.706 175.510 0.330 0.000 0.970 8 N CA -0.062 53.213 53.050 0.376 0.000 0.940 8 N CB 1.166 39.923 38.487 0.450 0.000 1.128 8 N HN 0.933 nan 8.380 nan 0.000 0.503 9 G N 3.320 112.324 108.800 0.339 0.000 2.897 9 G HA2 -0.220 3.740 3.960 0.000 0.000 0.436 9 G HA3 -0.220 3.740 3.960 0.000 0.000 0.436 9 G C -0.823 174.287 174.900 0.350 0.000 1.079 9 G CA -0.754 44.525 45.100 0.298 0.000 1.090 9 G HN 0.576 nan 8.290 nan 0.000 0.480 10 F N 3.718 123.765 119.950 0.161 0.000 2.660 10 F HA 0.525 5.052 4.527 0.000 0.000 0.342 10 F C 1.216 177.062 175.800 0.076 0.000 1.195 10 F CA -0.087 57.998 58.000 0.140 0.000 1.300 10 F CB -0.014 39.130 39.000 0.241 0.000 1.616 10 F HN 0.586 nan 8.300 nan 0.000 0.592 11 G N 1.520 110.337 108.800 0.027 0.000 3.022 11 G HA2 0.129 4.089 3.960 0.000 0.000 0.157 11 G HA3 0.129 4.089 3.960 0.000 0.000 0.157 11 G C 1.218 176.076 174.900 -0.070 0.000 1.468 11 G CA -0.255 44.834 45.100 -0.018 0.000 1.058 11 G HN 0.146 nan 8.290 nan 0.000 0.581 12 R N -0.586 119.916 120.500 0.003 0.000 2.057 12 R HA 0.065 4.405 4.340 0.000 0.000 0.229 12 R C 2.447 178.768 176.300 0.035 0.000 1.136 12 R CA 0.626 56.746 56.100 0.032 0.000 0.952 12 R CB -0.975 29.377 30.300 0.087 0.000 0.848 12 R HN 0.356 nan 8.270 nan 0.000 0.430 13 I N 0.382 120.990 120.570 0.064 0.000 2.315 13 I HA -0.087 4.083 4.170 0.000 0.000 0.248 13 I C 2.353 178.503 176.117 0.056 0.000 1.117 13 I CA 1.285 62.643 61.300 0.097 0.000 1.404 13 I CB -1.696 36.396 38.000 0.153 0.000 1.071 13 I HN 0.204 nan 8.210 nan 0.000 0.419 14 G N 1.175 109.992 108.800 0.028 0.000 2.459 14 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 14 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 14 G C 1.853 176.666 174.900 -0.146 0.000 1.183 14 G CA 0.375 45.494 45.100 0.030 0.000 0.776 14 G HN 0.321 nan 8.290 nan 0.000 0.552 15 R N -0.709 119.531 120.500 -0.433 0.000 2.148 15 R HA 0.116 4.456 4.340 0.000 0.000 0.223 15 R C 2.550 178.804 176.300 -0.075 0.000 1.088 15 R CA 0.806 56.613 56.100 -0.489 0.000 0.985 15 R CB -0.222 29.745 30.300 -0.556 0.000 0.880 15 R HN 0.276 nan 8.270 nan 0.000 0.451 16 M N 0.122 119.692 119.600 -0.051 0.000 2.254 16 M HA -0.062 4.418 4.480 0.000 0.000 0.265 16 M C 2.237 178.451 176.300 -0.145 0.000 1.066 16 M CA 1.129 56.394 55.300 -0.059 0.000 1.123 16 M CB -0.382 32.206 32.600 -0.020 0.000 1.388 16 M HN -0.048 nan 8.290 nan 0.000 0.425 17 V N -0.211 119.662 119.914 -0.068 0.000 2.307 17 V HA -0.256 3.864 4.120 0.000 0.000 0.245 17 V C 2.211 178.271 176.094 -0.057 0.000 1.045 17 V CA 1.611 63.849 62.300 -0.103 0.000 1.024 17 V CB -0.946 30.869 31.823 -0.014 0.000 0.651 17 V HN 0.279 nan 8.190 nan 0.000 0.449 18 F N 0.630 120.556 119.950 -0.040 0.000 2.161 18 F HA -0.221 4.306 4.527 0.000 0.000 0.300 18 F C 2.555 178.344 175.800 -0.019 0.000 1.089 18 F CA 2.080 60.094 58.000 0.024 0.000 1.282 18 F CB -0.296 38.830 39.000 0.210 0.000 1.010 18 F HN 0.093 nan 8.300 nan 0.000 0.485 19 Q N -0.080 119.748 119.800 0.047 0.000 2.119 19 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 19 Q C 2.345 178.218 176.000 -0.213 0.000 0.972 19 Q CA 1.281 57.112 55.803 0.047 0.000 0.847 19 Q CB -0.316 28.513 28.738 0.152 0.000 0.903 19 Q HN 0.520 nan 8.270 nan 0.000 0.433 20 A N 0.474 123.019 122.820 -0.458 0.000 2.015 20 A HA -0.116 4.204 4.320 0.000 0.000 0.219 20 A C 1.933 179.246 177.584 -0.452 0.000 1.163 20 A CA 0.745 52.339 52.037 -0.739 0.000 0.646 20 A CB -0.409 17.792 19.000 -1.331 0.000 0.806 20 A HN 0.346 nan 8.150 nan 0.000 0.448 21 I N -0.889 119.452 120.570 -0.381 0.000 2.233 21 I HA -0.272 3.898 4.170 0.000 0.000 0.243 21 I C 2.358 178.289 176.117 -0.309 0.000 1.093 21 I CA 1.058 62.163 61.300 -0.325 0.000 1.380 21 I CB -0.436 37.373 38.000 -0.319 0.000 1.067 21 I HN 0.353 nan 8.210 nan 0.000 0.413 22 C N 0.505 119.565 119.300 -0.400 0.000 2.457 22 C HA -0.118 4.342 4.460 0.000 0.000 0.278 22 C C 2.337 177.292 174.990 -0.059 0.000 1.309 22 C CA 0.631 59.482 59.018 -0.278 0.000 1.735 22 C CB -0.971 26.517 27.740 -0.421 0.000 1.992 22 C HN 0.497 nan 8.230 nan 0.000 0.493 23 D N 0.294 120.683 120.400 -0.018 0.000 2.183 23 D HA -0.086 4.554 4.640 0.000 0.000 0.203 23 D C 2.158 178.464 176.300 0.010 0.000 0.969 23 D CA 0.936 54.960 54.000 0.041 0.000 0.842 23 D CB -0.381 40.479 40.800 0.099 0.000 0.957 23 D HN 0.561 nan 8.370 nan 0.000 0.484 24 Q N -0.670 119.102 119.800 -0.047 0.000 2.482 24 Q HA 0.164 4.504 4.340 0.000 0.000 0.209 24 Q C 1.105 177.079 176.000 -0.042 0.000 0.961 24 Q CA 0.523 56.306 55.803 -0.035 0.000 0.945 24 Q CB 0.497 29.197 28.738 -0.064 0.000 1.012 24 Q HN 0.314 nan 8.270 nan 0.000 0.515 25 G N 0.310 109.079 108.800 -0.051 0.000 2.179 25 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 25 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 25 G C 0.594 175.449 174.900 -0.075 0.000 0.977 25 G CA 0.285 45.355 45.100 -0.050 0.000 0.641 25 G HN 0.269 nan 8.290 nan 0.000 0.533 26 L N 0.183 121.346 121.223 -0.099 0.000 2.131 26 L HA 0.302 4.642 4.340 0.000 0.000 0.210 26 L C 1.836 178.630 176.870 -0.126 0.000 1.092 26 L CA 0.785 55.559 54.840 -0.110 0.000 0.759 26 L CB -0.739 41.245 42.059 -0.125 0.000 0.903 26 L HN 0.541 nan 8.230 nan 0.000 0.435 27 I N 0.220 120.699 120.570 -0.151 0.000 2.845 27 I HA 0.270 4.440 4.170 0.000 0.000 0.296 27 I C 1.472 177.485 176.117 -0.174 0.000 1.216 27 I CA 1.116 62.322 61.300 -0.157 0.000 1.438 27 I CB 0.296 38.182 38.000 -0.189 0.000 1.342 27 I HN 0.431 nan 8.210 nan 0.000 0.577 28 G N 3.720 112.346 108.800 -0.290 0.000 2.900 28 G HA2 -0.407 3.553 3.960 0.000 0.000 0.223 28 G HA3 -0.407 3.553 3.960 0.000 0.000 0.223 28 G C 0.841 175.595 174.900 -0.244 0.000 1.293 28 G CA 1.166 46.025 45.100 -0.403 0.000 0.792 28 G HN 1.004 nan 8.290 nan 0.000 0.527 29 T N -2.636 111.825 114.554 -0.154 0.000 3.246 29 T HA 0.347 4.697 4.350 0.000 0.000 0.231 29 T C 1.730 176.376 174.700 -0.090 0.000 0.986 29 T CA 1.459 63.495 62.100 -0.106 0.000 1.340 29 T CB -0.131 68.690 68.868 -0.078 0.000 1.063 29 T HN 0.174 nan 8.240 nan 0.000 0.427 30 E N 1.181 121.331 120.200 -0.084 0.000 2.038 30 E HA 0.051 4.401 4.350 0.000 0.000 0.195 30 E C 0.695 177.245 176.600 -0.084 0.000 1.000 30 E CA 0.856 57.210 56.400 -0.077 0.000 0.803 30 E CB -0.132 29.522 29.700 -0.078 0.000 0.750 30 E HN 0.598 nan 8.360 nan 0.000 0.448 31 I N 0.205 120.718 120.570 -0.095 0.000 2.693 31 I HA 0.183 4.353 4.170 0.000 0.000 0.303 31 I C -0.673 175.403 176.117 -0.068 0.000 1.025 31 I CA -0.715 60.536 61.300 -0.082 0.000 1.086 31 I CB 1.898 39.841 38.000 -0.095 0.000 1.268 31 I HN -0.177 nan 8.210 nan 0.000 0.440 32 D N 3.786 124.179 120.400 -0.012 0.000 2.473 32 D HA 0.326 4.966 4.640 0.000 0.000 0.253 32 D C -1.143 175.257 176.300 0.166 0.000 1.233 32 D CA -0.276 53.752 54.000 0.047 0.000 0.908 32 D CB 1.511 42.326 40.800 0.024 0.000 1.170 32 D HN 0.081 nan 8.370 nan 0.000 0.558 33 V N 4.868 124.964 119.914 0.303 0.000 2.387 33 V HA 0.075 4.195 4.120 0.000 0.000 0.260 33 V C 1.442 177.629 176.094 0.156 0.000 1.054 33 V CA -0.304 62.137 62.300 0.235 0.000 0.967 33 V CB 0.898 32.922 31.823 0.334 0.000 1.036 33 V HN 0.537 nan 8.190 nan 0.000 0.481 34 V N 3.879 123.857 119.914 0.107 0.000 2.302 34 V HA 0.233 4.353 4.120 0.000 0.000 0.243 34 V C 0.998 177.100 176.094 0.013 0.000 1.036 34 V CA 1.639 63.982 62.300 0.071 0.000 1.020 34 V CB -0.126 31.766 31.823 0.114 0.000 0.657 34 V HN 0.926 nan 8.190 nan 0.000 0.453 35 A N -0.222 122.633 122.820 0.058 0.000 2.547 35 A HA 0.685 5.005 4.320 0.000 0.000 0.297 35 A C -0.987 176.596 177.584 -0.000 0.000 1.056 35 A CA -0.270 51.770 52.037 0.006 0.000 0.688 35 A CB 1.887 20.941 19.000 0.091 0.000 1.282 35 A HN 0.527 nan 8.150 nan 0.000 0.400 36 V N -0.318 119.469 119.914 -0.213 0.000 2.769 36 V HA 0.945 5.065 4.120 0.000 0.000 0.312 36 V C -0.471 175.548 176.094 -0.125 0.000 1.058 36 V CA -0.760 61.387 62.300 -0.255 0.000 0.952 36 V CB 1.394 32.702 31.823 -0.858 0.000 1.019 36 V HN 0.929 nan 8.190 nan 0.000 0.445 37 V N 2.811 122.781 119.914 0.094 0.000 2.638 37 V HA 0.722 4.842 4.120 0.000 0.000 0.306 37 V C -0.534 175.735 176.094 0.292 0.000 1.052 37 V CA -0.208 62.193 62.300 0.169 0.000 0.885 37 V CB 1.402 33.348 31.823 0.205 0.000 0.999 37 V HN 1.162 nan 8.190 nan 0.000 0.424 38 D N 2.090 122.683 120.400 0.321 0.000 2.768 38 D HA 0.320 4.960 4.640 0.000 0.000 0.327 38 D C 0.695 177.138 176.300 0.238 0.000 1.302 38 D CA -0.579 53.605 54.000 0.306 0.000 0.897 38 D CB 1.941 42.944 40.800 0.337 0.000 1.420 38 D HN 0.262 nan 8.370 nan 0.000 0.494 39 M N 0.135 119.841 119.600 0.177 0.000 2.088 39 M HA -0.103 4.377 4.480 0.000 0.000 0.256 39 M C 1.409 177.792 176.300 0.139 0.000 1.071 39 M CA 1.617 56.995 55.300 0.131 0.000 1.097 39 M CB -1.503 31.154 32.600 0.096 0.000 1.315 39 M HN 0.196 nan 8.290 nan 0.000 0.406 40 S N -0.500 115.308 115.700 0.180 0.000 2.745 40 S HA 0.365 4.835 4.470 0.000 0.000 0.292 40 S C 0.788 175.600 174.600 0.353 0.000 1.133 40 S CA -0.146 58.178 58.200 0.206 0.000 0.998 40 S CB 1.272 64.577 63.200 0.176 0.000 1.087 40 S HN 0.482 nan 8.310 nan 0.000 0.551 41 T N -0.714 114.004 114.554 0.273 0.000 3.231 41 T HA 0.310 4.660 4.350 0.000 0.000 0.292 41 T C 0.074 174.891 174.700 0.194 0.000 1.001 41 T CA -0.392 61.828 62.100 0.200 0.000 0.920 41 T CB -0.991 67.910 68.868 0.056 0.000 1.140 41 T HN 0.572 nan 8.240 nan 0.000 0.525 42 N N 1.259 120.160 118.700 0.335 0.000 2.421 42 N HA 0.398 5.138 4.740 0.000 0.000 0.260 42 N C 1.557 177.320 175.510 0.422 0.000 1.173 42 N CA -0.052 53.171 53.050 0.287 0.000 0.960 42 N CB 0.418 39.054 38.487 0.248 0.000 1.273 42 N HN 0.386 nan 8.380 nan 0.000 0.497 43 A N 3.468 126.398 122.820 0.184 0.000 2.076 43 A HA -0.189 4.131 4.320 0.000 0.000 0.220 43 A C 1.814 179.548 177.584 0.250 0.000 1.160 43 A CA 1.284 53.390 52.037 0.114 0.000 0.653 43 A CB -0.204 18.778 19.000 -0.031 0.000 0.801 43 A HN 0.814 nan 8.150 nan 0.000 0.455 44 E N -1.718 118.628 120.200 0.244 0.000 2.047 44 E HA -0.191 4.159 4.350 0.000 0.000 0.191 44 E C 1.875 178.679 176.600 0.339 0.000 0.987 44 E CA 1.371 57.916 56.400 0.240 0.000 0.799 44 E CB -0.309 29.497 29.700 0.176 0.000 0.752 44 E HN 0.751 nan 8.360 nan 0.000 0.449 45 Y N 0.406 120.844 120.300 0.231 0.000 2.181 45 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 45 Y C 1.765 177.825 175.900 0.268 0.000 1.146 45 Y CA 1.222 59.446 58.100 0.205 0.000 1.164 45 Y CB -0.387 38.132 38.460 0.097 0.000 0.982 45 Y HN -0.033 nan 8.280 nan 0.000 0.515 46 F N -0.249 119.785 119.950 0.141 0.000 2.134 46 F HA -0.181 4.346 4.527 0.000 0.000 0.299 46 F C 2.620 178.493 175.800 0.121 0.000 1.097 46 F CA 1.458 59.516 58.000 0.096 0.000 1.264 46 F CB -1.123 37.913 39.000 0.060 0.000 1.001 46 F HN 0.107 nan 8.300 nan 0.000 0.479 47 A N -0.775 122.253 122.820 0.347 0.000 1.908 47 A HA -0.283 4.037 4.320 0.000 0.000 0.218 47 A C 2.078 179.819 177.584 0.261 0.000 1.181 47 A CA 1.819 54.020 52.037 0.273 0.000 0.627 47 A CB -1.479 17.662 19.000 0.234 0.000 0.818 47 A HN 0.532 nan 8.150 nan 0.000 0.445 48 Y N 0.494 120.873 120.300 0.131 0.000 2.200 48 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 48 Y C 2.401 178.346 175.900 0.075 0.000 1.137 48 Y CA 2.165 60.345 58.100 0.134 0.000 1.163 48 Y CB -0.428 38.105 38.460 0.122 0.000 0.988 48 Y HN 0.419 nan 8.280 nan 0.000 0.518 49 Q N -0.481 119.218 119.800 -0.169 0.000 2.226 49 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 49 Q C 2.083 178.000 176.000 -0.139 0.000 0.975 49 Q CA 1.781 57.404 55.803 -0.299 0.000 0.866 49 Q CB -0.126 28.423 28.738 -0.315 0.000 0.915 49 Q HN 0.593 nan 8.270 nan 0.000 0.440 50 M N -0.322 119.289 119.600 0.018 0.000 2.357 50 M HA -0.057 4.423 4.480 0.000 0.000 0.266 50 M C 1.782 178.084 176.300 0.004 0.000 1.095 50 M CA 1.116 56.490 55.300 0.124 0.000 1.156 50 M CB 0.194 33.010 32.600 0.360 0.000 1.365 50 M HN -0.063 nan 8.290 nan 0.000 0.447 51 K N -0.547 119.801 120.400 -0.086 0.000 2.155 51 K HA -0.031 4.289 4.320 0.000 0.000 0.203 51 K C -0.262 175.951 176.600 -0.644 0.000 1.052 51 K CA 0.861 56.944 56.287 -0.340 0.000 0.948 51 K CB -0.022 32.271 32.500 -0.344 0.000 0.728 51 K HN 0.386 nan 8.250 nan 0.000 0.448 52 H N -0.115 118.851 119.070 -0.174 0.000 2.727 52 H HA 0.235 4.792 4.556 0.000 0.000 0.330 52 H C -1.267 173.951 175.328 -0.184 0.000 0.986 52 H CA -0.772 55.168 56.048 -0.180 0.000 1.251 52 H CB 1.416 31.041 29.762 -0.229 0.000 1.493 52 H HN -0.044 nan 8.280 nan 0.000 0.515 53 D N 2.181 122.572 120.400 -0.015 0.000 2.505 53 D HA 0.124 4.764 4.640 0.000 0.000 0.249 53 D C 0.586 176.881 176.300 -0.007 0.000 1.082 53 D CA -0.391 53.606 54.000 -0.004 0.000 0.839 53 D CB 2.161 42.994 40.800 0.056 0.000 1.317 53 D HN 0.483 nan 8.370 nan 0.000 0.497 54 T N 2.174 116.718 114.554 -0.018 0.000 2.652 54 T HA -0.101 4.249 4.350 0.000 0.000 0.267 54 T C 1.805 176.451 174.700 -0.090 0.000 1.039 54 T CA 1.197 63.276 62.100 -0.034 0.000 1.153 54 T CB 0.164 69.022 68.868 -0.017 0.000 0.863 54 T HN 0.319 nan 8.240 nan 0.000 0.428 55 V N 0.237 120.056 119.914 -0.158 0.000 2.725 55 V HA -0.000 4.120 4.120 0.000 0.000 0.247 55 V C 1.859 177.651 176.094 -0.504 0.000 1.058 55 V CA 1.106 63.192 62.300 -0.356 0.000 1.080 55 V CB -0.361 31.164 31.823 -0.496 0.000 0.713 55 V HN 0.570 nan 8.190 nan 0.000 0.465 56 H N -0.357 118.666 119.070 -0.078 0.000 2.705 56 H HA 0.431 4.987 4.556 0.000 0.000 0.269 56 H C 1.316 176.566 175.328 -0.130 0.000 0.998 56 H CA 0.794 56.757 56.048 -0.141 0.000 1.193 56 H CB 0.758 30.477 29.762 -0.073 0.000 1.485 56 H HN 0.452 nan 8.280 nan 0.000 0.521 57 G N 1.868 110.664 108.800 -0.008 0.000 2.782 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.228 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.228 57 G C -0.434 174.441 174.900 -0.041 0.000 1.372 57 G CA -0.722 44.359 45.100 -0.032 0.000 0.862 57 G HN 0.342 nan 8.290 nan 0.000 0.547 58 R N 1.372 121.823 120.500 -0.082 0.000 2.489 58 R HA 0.346 4.686 4.340 0.000 0.000 0.287 58 R C -1.562 174.639 176.300 -0.165 0.000 1.053 58 R CA -0.452 55.554 56.100 -0.156 0.000 1.036 58 R CB 0.324 30.523 30.300 -0.168 0.000 0.966 58 R HN 0.538 nan 8.270 nan 0.000 0.432 59 P HA 0.025 nan 4.420 nan 0.000 0.272 59 P C -0.499 176.559 177.300 -0.403 0.000 1.223 59 P CA -0.211 62.646 63.100 -0.405 0.000 0.784 59 P CB 0.898 32.048 31.700 -0.918 0.000 0.923 60 K N 0.792 121.047 120.400 -0.242 0.000 2.211 60 K HA -0.083 4.237 4.320 0.000 0.000 0.203 60 K C 1.143 177.707 176.600 -0.060 0.000 1.050 60 K CA 1.123 57.348 56.287 -0.103 0.000 0.945 60 K CB -0.428 32.075 32.500 0.004 0.000 0.732 60 K HN 0.562 nan 8.250 nan 0.000 0.451 61 Y N 0.979 121.299 120.300 0.033 0.000 2.219 61 Y HA 0.179 4.729 4.550 0.000 0.000 0.375 61 Y C 0.395 176.326 175.900 0.052 0.000 1.333 61 Y CA -1.026 57.095 58.100 0.036 0.000 1.799 61 Y CB -0.346 38.133 38.460 0.031 0.000 1.611 61 Y HN -0.172 nan 8.280 nan 0.000 0.635 62 T N -0.574 114.244 114.554 0.439 0.000 2.841 62 T HA 0.606 4.956 4.350 0.000 0.000 0.285 62 T C -1.303 173.596 174.700 0.333 0.000 0.991 62 T CA -0.775 61.502 62.100 0.294 0.000 0.966 62 T CB 1.013 69.976 68.868 0.159 0.000 0.962 62 T HN 0.925 nan 8.240 nan 0.000 0.438 63 V N 2.169 122.267 119.914 0.307 0.000 2.769 63 V HA 0.771 4.891 4.120 0.000 0.000 0.312 63 V C -1.251 174.942 176.094 0.165 0.000 1.061 63 V CA -0.546 61.903 62.300 0.249 0.000 0.931 63 V CB 1.924 33.952 31.823 0.341 0.000 1.010 63 V HN 1.097 nan 8.190 nan 0.000 0.433 64 E N 3.465 123.736 120.200 0.118 0.000 2.383 64 E HA 0.751 5.101 4.350 0.000 0.000 0.275 64 E C -1.257 175.382 176.600 0.066 0.000 0.918 64 E CA -0.859 55.597 56.400 0.094 0.000 0.764 64 E CB 2.303 32.048 29.700 0.075 0.000 1.252 64 E HN 0.924 nan 8.360 nan 0.000 0.449 65 A N 1.576 124.438 122.820 0.071 0.000 2.271 65 A HA 0.651 4.971 4.320 0.000 0.000 0.317 65 A C -0.543 177.062 177.584 0.035 0.000 1.245 65 A CA -0.606 51.462 52.037 0.051 0.000 0.857 65 A CB 0.494 19.546 19.000 0.086 0.000 1.175 65 A HN 0.364 nan 8.150 nan 0.000 0.512 66 V N 0.667 120.586 119.914 0.009 0.000 2.789 66 V HA 0.735 4.855 4.120 0.000 0.000 0.311 66 V C -0.496 175.594 176.094 -0.006 0.000 1.073 66 V CA -1.114 61.190 62.300 0.006 0.000 0.921 66 V CB 1.623 33.448 31.823 0.003 0.000 1.009 66 V HN 0.949 nan 8.190 nan 0.000 0.426 67 K N 2.483 122.883 120.400 0.000 0.000 2.234 67 K HA 0.528 4.848 4.320 0.000 0.000 0.282 67 K C 0.849 177.443 176.600 -0.010 0.000 1.039 67 K CA 0.202 56.485 56.287 -0.006 0.000 0.928 67 K CB 1.627 34.128 32.500 0.002 0.000 1.039 67 K HN 0.820 nan 8.250 nan 0.000 0.470 68 S N 2.912 118.600 115.700 -0.019 0.000 2.436 68 S HA -0.149 4.321 4.470 0.000 0.000 0.208 68 S C 0.660 175.254 174.600 -0.011 0.000 1.063 68 S CA 0.718 58.907 58.200 -0.018 0.000 1.120 68 S CB -0.855 62.330 63.200 -0.026 0.000 1.053 68 S HN 0.794 nan 8.310 nan 0.000 0.407 69 S N 2.708 118.402 115.700 -0.011 0.000 2.499 69 S HA 0.377 4.847 4.470 0.000 0.000 0.275 69 S C -2.355 172.242 174.600 -0.005 0.000 1.257 69 S CA -1.259 56.937 58.200 -0.007 0.000 1.050 69 S CB 0.793 63.988 63.200 -0.009 0.000 0.937 69 S HN 0.136 nan 8.310 nan 0.000 0.490 70 P HA -0.134 nan 4.420 nan 0.000 0.227 70 P C 1.286 178.586 177.300 0.000 0.000 1.145 70 P CA 1.075 64.175 63.100 0.001 0.000 0.769 70 P CB -0.168 31.534 31.700 0.002 0.000 0.769 71 S N -1.921 113.778 115.700 -0.002 0.000 2.436 71 S HA -0.023 4.447 4.470 0.000 0.000 0.228 71 S C 1.003 175.602 174.600 -0.002 0.000 1.014 71 S CA 0.179 58.377 58.200 -0.002 0.000 0.950 71 S CB -1.419 61.779 63.200 -0.004 0.000 0.784 71 S HN 0.105 nan 8.310 nan 0.000 0.504 72 V N 1.881 121.793 119.914 -0.003 0.000 2.614 72 V HA 0.376 4.496 4.120 0.000 0.000 0.291 72 V C 1.559 177.654 176.094 0.002 0.000 1.049 72 V CA -0.488 61.810 62.300 -0.003 0.000 1.038 72 V CB 1.003 32.822 31.823 -0.007 0.000 0.980 72 V HN 0.377 nan 8.190 nan 0.000 0.481 73 E N 4.032 124.234 120.200 0.004 0.000 2.016 73 E HA -0.071 4.279 4.350 0.000 0.000 0.190 73 E C 0.972 177.580 176.600 0.013 0.000 0.985 73 E CA 1.491 57.896 56.400 0.007 0.000 0.802 73 E CB -0.997 28.707 29.700 0.006 0.000 0.762 73 E HN 0.900 nan 8.360 nan 0.000 0.448 74 T N -0.039 114.525 114.554 0.017 0.000 2.869 74 T HA 0.644 4.994 4.350 0.000 0.000 0.295 74 T C 0.374 175.090 174.700 0.025 0.000 0.987 74 T CA -0.297 61.820 62.100 0.029 0.000 1.109 74 T CB 1.476 70.367 68.868 0.039 0.000 0.932 74 T HN 0.433 nan 8.240 nan 0.000 0.518 75 A N 2.799 125.639 122.820 0.034 0.000 2.520 75 A HA 0.382 4.702 4.320 0.000 0.000 0.235 75 A C 0.988 178.574 177.584 0.003 0.000 1.065 75 A CA -0.107 51.943 52.037 0.021 0.000 0.764 75 A CB -0.045 18.976 19.000 0.035 0.000 1.002 75 A HN 1.024 nan 8.150 nan 0.000 0.502 76 D N -0.135 120.245 120.400 -0.033 0.000 2.651 76 D HA 0.243 4.883 4.640 0.000 0.000 0.280 76 D C -0.835 175.388 176.300 -0.128 0.000 1.496 76 D CA 0.048 54.002 54.000 -0.077 0.000 0.792 76 D CB -0.395 40.369 40.800 -0.060 0.000 1.144 76 D HN 0.187 nan 8.370 nan 0.000 0.470 77 V N 1.423 121.267 119.914 -0.116 0.000 2.612 77 V HA 0.293 4.413 4.120 0.000 0.000 0.301 77 V C -0.666 175.348 176.094 -0.134 0.000 1.059 77 V CA -0.865 61.351 62.300 -0.141 0.000 0.886 77 V CB 2.318 34.084 31.823 -0.095 0.000 1.007 77 V HN 0.095 nan 8.190 nan 0.000 0.426 78 L N 4.804 125.911 121.223 -0.194 0.000 2.350 78 L HA 0.554 4.894 4.340 0.000 0.000 0.275 78 L C 0.076 176.885 176.870 -0.102 0.000 1.099 78 L CA -0.179 54.576 54.840 -0.142 0.000 0.808 78 L CB 1.594 43.520 42.059 -0.221 0.000 1.149 78 L HN 0.433 nan 8.230 nan 0.000 0.442 79 V N 4.112 124.009 119.914 -0.028 0.000 2.276 79 V HA 0.252 4.372 4.120 0.000 0.000 0.268 79 V C 0.065 176.189 176.094 0.051 0.000 1.032 79 V CA -0.599 61.701 62.300 -0.000 0.000 0.810 79 V CB 1.557 33.391 31.823 0.019 0.000 1.060 79 V HN 0.448 nan 8.190 nan 0.000 0.446 80 V N 3.793 123.742 119.914 0.058 0.000 2.385 80 V HA 0.308 4.428 4.120 0.000 0.000 0.269 80 V C 0.993 177.144 176.094 0.095 0.000 1.043 80 V CA -0.463 61.889 62.300 0.085 0.000 0.906 80 V CB 0.524 32.404 31.823 0.094 0.000 0.995 80 V HN 1.033 nan 8.190 nan 0.000 0.467 81 N N 3.888 122.648 118.700 0.100 0.000 2.699 81 N HA -0.202 4.538 4.740 0.000 0.000 0.256 81 N C 0.726 176.287 175.510 0.085 0.000 0.993 81 N CA 0.356 53.459 53.050 0.088 0.000 0.759 81 N CB -0.553 37.972 38.487 0.065 0.000 0.906 81 N HN 1.398 nan 8.380 nan 0.000 0.541 82 G N 1.006 109.860 108.800 0.091 0.000 2.438 82 G HA2 -0.289 3.671 3.960 0.000 0.000 0.272 82 G HA3 -0.289 3.671 3.960 0.000 0.000 0.272 82 G C -0.635 174.361 174.900 0.160 0.000 0.991 82 G CA 0.706 45.861 45.100 0.091 0.000 1.348 82 G HN 0.881 nan 8.290 nan 0.000 0.483 83 H N 0.348 119.426 119.070 0.014 0.000 3.179 83 H HA 0.189 4.745 4.556 0.000 0.000 0.301 83 H C -0.105 175.229 175.328 0.010 0.000 1.382 83 H CA -0.954 55.100 56.048 0.011 0.000 1.605 83 H CB 0.761 30.529 29.762 0.010 0.000 2.343 83 H HN 0.511 nan 8.280 nan 0.000 0.372 84 R N 5.036 125.458 120.500 -0.130 0.000 2.267 84 R HA 0.372 4.712 4.340 0.000 0.000 0.319 84 R C -0.224 175.846 176.300 -0.382 0.000 1.067 84 R CA -0.087 55.893 56.100 -0.200 0.000 0.936 84 R CB 0.776 31.025 30.300 -0.084 0.000 1.006 84 R HN 0.295 nan 8.270 nan 0.000 0.452 85 I N 3.024 123.393 120.570 -0.335 0.000 2.474 85 I HA 0.280 4.450 4.170 0.000 0.000 0.294 85 I C 0.057 176.015 176.117 -0.265 0.000 1.005 85 I CA -0.817 60.286 61.300 -0.329 0.000 1.113 85 I CB 1.918 39.709 38.000 -0.348 0.000 1.289 85 I HN 0.322 nan 8.210 nan 0.000 0.436 86 K N 4.011 124.280 120.400 -0.219 0.000 2.118 86 K HA 0.491 4.811 4.320 0.000 0.000 0.267 86 K C -1.157 175.273 176.600 -0.284 0.000 0.991 86 K CA -0.611 55.554 56.287 -0.203 0.000 0.916 86 K CB 1.534 33.959 32.500 -0.125 0.000 1.041 86 K HN 0.539 nan 8.250 nan 0.000 0.455 87 C N 2.972 122.093 119.300 -0.299 0.000 2.206 87 C HA 0.273 4.733 4.460 0.000 0.000 0.324 87 C C 0.345 175.208 174.990 -0.211 0.000 1.120 87 C CA -0.982 57.803 59.018 -0.388 0.000 1.546 87 C CB -0.568 26.868 27.740 -0.508 0.000 2.023 87 C HN 0.446 nan 8.230 nan 0.000 0.448 88 V N 3.593 123.408 119.914 -0.166 0.000 2.686 88 V HA 0.276 4.396 4.120 0.000 0.000 0.295 88 V C 0.350 176.413 176.094 -0.050 0.000 1.057 88 V CA -0.358 61.874 62.300 -0.115 0.000 1.012 88 V CB 1.376 33.105 31.823 -0.157 0.000 1.006 88 V HN 0.707 nan 8.190 nan 0.000 0.477 89 K N 3.552 123.927 120.400 -0.042 0.000 2.270 89 K HA 0.508 4.828 4.320 0.000 0.000 0.276 89 K C 0.073 176.681 176.600 0.014 0.000 1.023 89 K CA 0.130 56.421 56.287 0.007 0.000 0.955 89 K CB 0.817 33.314 32.500 -0.004 0.000 0.975 89 K HN 0.851 nan 8.250 nan 0.000 0.471 90 A N 4.565 127.426 122.820 0.068 0.000 2.511 90 A HA 0.175 4.495 4.320 0.000 0.000 0.242 90 A C -0.574 177.050 177.584 0.066 0.000 1.069 90 A CA -0.057 52.037 52.037 0.095 0.000 0.763 90 A CB 0.064 19.143 19.000 0.132 0.000 1.001 90 A HN 0.676 nan 8.150 nan 0.000 0.498 91 Q N 1.302 121.147 119.800 0.074 0.000 2.342 91 Q HA 0.345 4.685 4.340 0.000 0.000 0.267 91 Q C 0.545 176.615 176.000 0.118 0.000 1.038 91 Q CA -0.785 55.045 55.803 0.045 0.000 0.832 91 Q CB 1.601 30.320 28.738 -0.033 0.000 1.323 91 Q HN 0.801 nan 8.270 nan 0.000 0.448 92 R N 0.627 121.187 120.500 0.100 0.000 2.189 92 R HA 0.029 4.369 4.340 0.000 0.000 0.218 92 R C 0.437 176.835 176.300 0.164 0.000 1.074 92 R CA 0.464 56.659 56.100 0.160 0.000 0.991 92 R CB 0.287 30.647 30.300 0.099 0.000 0.883 92 R HN 0.524 nan 8.270 nan 0.000 0.457 93 N N 0.371 119.078 118.700 0.011 0.000 2.346 93 N HA 0.134 4.874 4.740 0.000 0.000 0.289 93 N C -2.428 172.910 175.510 -0.286 0.000 1.027 93 N CA -1.828 51.140 53.050 -0.138 0.000 0.864 93 N CB 2.660 41.093 38.487 -0.090 0.000 1.370 93 N HN -0.315 nan 8.380 nan 0.000 0.481 94 P HA -0.084 nan 4.420 nan 0.000 0.216 94 P C 0.891 177.976 177.300 -0.359 0.000 1.153 94 P CA 1.329 64.034 63.100 -0.659 0.000 0.858 94 P CB 0.188 31.174 31.700 -1.190 0.000 0.789 95 A N -0.637 122.019 122.820 -0.274 0.000 2.178 95 A HA -0.170 4.150 4.320 0.000 0.000 0.218 95 A C 1.709 179.217 177.584 -0.127 0.000 1.157 95 A CA 1.555 53.504 52.037 -0.145 0.000 0.689 95 A CB -1.088 17.845 19.000 -0.111 0.000 0.787 95 A HN 0.092 nan 8.150 nan 0.000 0.465 96 D N -0.459 119.849 120.400 -0.153 0.000 2.323 96 D HA 0.098 4.738 4.640 0.000 0.000 0.209 96 D C 0.496 176.676 176.300 -0.200 0.000 0.973 96 D CA 0.200 54.117 54.000 -0.139 0.000 0.874 96 D CB -0.085 40.650 40.800 -0.109 0.000 0.930 96 D HN 0.399 nan 8.370 nan 0.000 0.521 97 L N 2.755 123.800 121.223 -0.296 0.000 2.455 97 L HA 0.079 4.419 4.340 0.000 0.000 0.272 97 L C -1.566 174.962 176.870 -0.569 0.000 1.174 97 L CA -1.008 53.492 54.840 -0.568 0.000 0.869 97 L CB 0.381 41.867 42.059 -0.955 0.000 1.130 97 L HN -0.144 nan 8.230 nan 0.000 0.474 98 P HA -0.043 nan 4.420 nan 0.000 0.237 98 P C 0.454 177.642 177.300 -0.187 0.000 1.723 98 P CA 0.085 63.016 63.100 -0.280 0.000 0.882 98 P CB -0.170 31.405 31.700 -0.208 0.000 1.810 99 W N 1.099 122.407 121.300 0.014 0.000 2.353 99 W HA -0.111 4.549 4.660 0.000 0.000 0.319 99 W C 2.652 179.173 176.519 0.004 0.000 1.207 99 W CA 0.978 58.333 57.345 0.017 0.000 1.291 99 W CB -1.367 28.115 29.460 0.036 0.000 1.159 99 W HN 0.133 nan 8.180 nan 0.000 0.478 100 G N 0.542 109.488 108.800 0.243 0.000 2.469 100 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 100 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 100 G C 1.585 176.536 174.900 0.086 0.000 1.150 100 G CA 1.402 46.580 45.100 0.131 0.000 0.763 100 G HN 0.015 nan 8.290 nan 0.000 0.561 101 K N 0.653 121.089 120.400 0.059 0.000 1.984 101 K HA 0.056 4.376 4.320 0.000 0.000 0.209 101 K C 2.626 179.255 176.600 0.049 0.000 1.046 101 K CA 0.981 57.287 56.287 0.032 0.000 0.934 101 K CB -0.782 31.718 32.500 -0.000 0.000 0.717 101 K HN 0.359 nan 8.250 nan 0.000 0.438 102 L N -0.113 121.151 121.223 0.069 0.000 2.137 102 L HA -0.185 4.155 4.340 0.000 0.000 0.213 102 L C 1.260 178.192 176.870 0.104 0.000 1.085 102 L CA 1.491 56.386 54.840 0.091 0.000 0.760 102 L CB -0.517 41.633 42.059 0.152 0.000 0.893 102 L HN 0.679 nan 8.230 nan 0.000 0.434 103 G N -0.539 108.331 108.800 0.116 0.000 2.207 103 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 103 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 103 G C -0.236 174.721 174.900 0.094 0.000 1.053 103 G CA -0.169 44.984 45.100 0.088 0.000 0.764 103 G HN 0.068 nan 8.290 nan 0.000 0.495 104 V N 0.809 120.801 119.914 0.130 0.000 2.370 104 V HA 0.379 4.499 4.120 0.000 0.000 0.279 104 V C 0.771 176.840 176.094 -0.043 0.000 1.029 104 V CA -0.196 62.142 62.300 0.064 0.000 0.870 104 V CB 1.563 33.452 31.823 0.111 0.000 0.984 104 V HN 0.301 nan 8.190 nan 0.000 0.451 105 D N 2.592 122.934 120.400 -0.096 0.000 2.269 105 D HA 0.041 4.681 4.640 0.000 0.000 0.220 105 D C -0.079 175.913 176.300 -0.514 0.000 0.962 105 D CA 1.309 55.140 54.000 -0.283 0.000 0.884 105 D CB 0.335 40.951 40.800 -0.307 0.000 1.023 105 D HN 0.550 nan 8.370 nan 0.000 0.484 106 Y N 1.074 121.284 120.300 -0.150 0.000 2.369 106 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 106 Y C 0.009 175.714 175.900 -0.326 0.000 0.961 106 Y CA -0.686 57.299 58.100 -0.191 0.000 1.186 106 Y CB 1.602 39.978 38.460 -0.139 0.000 1.139 106 Y HN -0.362 nan 8.280 nan 0.000 0.494 107 V N 5.719 125.425 119.914 -0.347 0.000 2.439 107 V HA 0.298 4.418 4.120 0.000 0.000 0.282 107 V C 0.156 176.035 176.094 -0.358 0.000 1.039 107 V CA -0.745 61.192 62.300 -0.604 0.000 0.913 107 V CB 1.288 32.506 31.823 -1.009 0.000 0.983 107 V HN 0.613 nan 8.190 nan 0.000 0.460 108 I N 3.992 124.405 120.570 -0.262 0.000 2.307 108 I HA 0.299 4.469 4.170 0.000 0.000 0.289 108 I C 0.061 176.139 176.117 -0.066 0.000 1.021 108 I CA -0.442 60.791 61.300 -0.112 0.000 1.224 108 I CB 1.387 39.366 38.000 -0.035 0.000 1.376 108 I HN 0.589 nan 8.210 nan 0.000 0.470 109 E N 5.402 125.583 120.200 -0.033 0.000 2.044 109 E HA 0.192 4.542 4.350 0.000 0.000 0.282 109 E C -0.059 176.637 176.600 0.160 0.000 1.031 109 E CA -0.260 56.200 56.400 0.099 0.000 0.824 109 E CB 0.581 30.380 29.700 0.165 0.000 1.076 109 E HN 0.542 nan 8.360 nan 0.000 0.395 110 S N 1.246 117.059 115.700 0.188 0.000 2.977 110 S HA 0.037 4.507 4.470 0.000 0.000 0.250 110 S C 0.966 175.661 174.600 0.158 0.000 1.005 110 S CA 0.021 58.321 58.200 0.166 0.000 1.081 110 S CB -0.161 63.132 63.200 0.155 0.000 1.018 110 S HN 0.458 nan 8.310 nan 0.000 0.539 111 T N -2.114 112.543 114.554 0.172 0.000 3.054 111 T HA 0.410 4.760 4.350 0.000 0.000 0.259 111 T C 1.871 176.576 174.700 0.009 0.000 1.092 111 T CA 1.109 63.274 62.100 0.108 0.000 1.121 111 T CB -0.511 68.425 68.868 0.113 0.000 0.912 111 T HN 1.362 nan 8.240 nan 0.000 0.489 112 G N 1.241 110.047 108.800 0.010 0.000 2.205 112 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 112 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 112 G C 0.748 175.570 174.900 -0.129 0.000 0.980 112 G CA 0.431 45.516 45.100 -0.026 0.000 0.632 112 G HN 0.558 nan 8.290 nan 0.000 0.533 113 L N -0.876 120.141 121.223 -0.344 0.000 2.418 113 L HA 0.353 4.693 4.340 0.000 0.000 0.218 113 L C 0.849 177.330 176.870 -0.649 0.000 1.125 113 L CA 0.458 54.938 54.840 -0.599 0.000 0.835 113 L CB 0.007 41.497 42.059 -0.949 0.000 0.953 113 L HN 0.205 nan 8.230 nan 0.000 0.454 114 F N -1.177 118.833 119.950 0.100 0.000 2.627 114 F HA 0.176 4.703 4.527 0.000 0.000 0.329 114 F C 1.653 177.512 175.800 0.099 0.000 1.378 114 F CA -0.687 57.374 58.000 0.101 0.000 1.134 114 F CB -0.584 38.496 39.000 0.134 0.000 1.229 114 F HN -0.125 nan 8.300 nan 0.000 0.537 115 T N -4.254 110.394 114.554 0.158 0.000 3.072 115 T HA -0.098 4.252 4.350 0.000 0.000 0.266 115 T C 0.503 175.279 174.700 0.127 0.000 1.127 115 T CA 0.321 62.496 62.100 0.126 0.000 1.107 115 T CB -0.144 68.766 68.868 0.070 0.000 0.910 115 T HN 0.179 nan 8.240 nan 0.000 0.513 116 D N 1.240 121.727 120.400 0.144 0.000 2.345 116 D HA 0.171 4.811 4.640 0.000 0.000 0.247 116 D C 1.147 177.523 176.300 0.127 0.000 1.108 116 D CA -0.363 53.709 54.000 0.119 0.000 0.894 116 D CB 1.251 42.118 40.800 0.112 0.000 1.203 116 D HN 0.154 nan 8.370 nan 0.000 0.430 117 K N 2.817 123.278 120.400 0.101 0.000 2.057 117 K HA -0.125 4.195 4.320 0.000 0.000 0.207 117 K C 1.808 178.464 176.600 0.093 0.000 1.049 117 K CA 1.033 57.381 56.287 0.100 0.000 0.931 117 K CB -0.055 32.497 32.500 0.087 0.000 0.714 117 K HN 0.518 nan 8.250 nan 0.000 0.440 118 L N 0.827 122.097 121.223 0.077 0.000 2.056 118 L HA -0.140 4.200 4.340 0.000 0.000 0.207 118 L C 2.534 179.432 176.870 0.047 0.000 1.078 118 L CA 0.998 55.872 54.840 0.057 0.000 0.749 118 L CB -0.293 41.794 42.059 0.048 0.000 0.901 118 L HN 0.053 nan 8.230 nan 0.000 0.433 119 K N 0.187 120.633 120.400 0.077 0.000 2.148 119 K HA -0.037 4.283 4.320 0.000 0.000 0.204 119 K C 1.962 178.557 176.600 -0.009 0.000 1.050 119 K CA 1.335 57.663 56.287 0.069 0.000 0.942 119 K CB -0.182 32.448 32.500 0.216 0.000 0.724 119 K HN 0.282 nan 8.250 nan 0.000 0.446 120 A N 0.820 123.696 122.820 0.092 0.000 2.178 120 A HA -0.014 4.306 4.320 0.000 0.000 0.211 120 A C 1.694 179.363 177.584 0.141 0.000 1.157 120 A CA 0.411 52.542 52.037 0.156 0.000 0.780 120 A CB -0.031 19.118 19.000 0.250 0.000 0.828 120 A HN 0.232 nan 8.150 nan 0.000 0.476 121 E N -0.134 120.105 120.200 0.064 0.000 2.274 121 E HA -0.089 4.261 4.350 0.000 0.000 0.194 121 E C 2.017 178.624 176.600 0.011 0.000 0.996 121 E CA 0.549 56.984 56.400 0.057 0.000 0.840 121 E CB -0.190 29.532 29.700 0.038 0.000 0.772 121 E HN 0.628 nan 8.360 nan 0.000 0.491 122 G N 1.315 110.062 108.800 -0.087 0.000 2.475 122 G HA2 -0.279 3.681 3.960 0.000 0.000 0.220 122 G HA3 -0.279 3.681 3.960 0.000 0.000 0.220 122 G C 1.268 176.109 174.900 -0.098 0.000 1.125 122 G CA 0.771 45.781 45.100 -0.150 0.000 0.755 122 G HN 0.343 nan 8.290 nan 0.000 0.565 123 H N 0.428 119.539 119.070 0.068 0.000 2.387 123 H HA -0.012 4.544 4.556 0.000 0.000 0.299 123 H C 2.673 178.094 175.328 0.154 0.000 1.099 123 H CA 1.222 57.390 56.048 0.201 0.000 1.315 123 H CB -0.087 29.732 29.762 0.094 0.000 1.380 123 H HN 0.390 nan 8.280 nan 0.000 0.513 124 I N 0.626 121.300 120.570 0.173 0.000 2.252 124 I HA -0.190 3.981 4.170 0.000 0.000 0.245 124 I C 2.159 178.318 176.117 0.071 0.000 1.102 124 I CA 1.003 62.360 61.300 0.095 0.000 1.385 124 I CB -0.102 37.928 38.000 0.050 0.000 1.064 124 I HN -0.024 nan 8.210 nan 0.000 0.414 125 K N 1.170 121.598 120.400 0.047 0.000 2.362 125 K HA -0.020 4.300 4.320 0.000 0.000 0.200 125 K C 1.712 178.331 176.600 0.032 0.000 1.046 125 K CA 0.708 57.006 56.287 0.019 0.000 0.952 125 K CB -0.607 31.886 32.500 -0.011 0.000 0.753 125 K HN 0.356 nan 8.250 nan 0.000 0.466 126 G N -1.472 107.379 108.800 0.085 0.000 3.042 126 G HA2 0.250 4.210 3.960 0.000 0.000 0.212 126 G HA3 0.250 4.210 3.960 0.000 0.000 0.212 126 G C 0.717 175.705 174.900 0.147 0.000 1.166 126 G CA 0.288 45.444 45.100 0.092 0.000 0.767 126 G HN 0.350 nan 8.290 nan 0.000 0.546 127 G N -1.712 107.177 108.800 0.147 0.000 2.159 127 G HA2 0.243 4.203 3.960 0.000 0.000 0.170 127 G HA3 0.243 4.203 3.960 0.000 0.000 0.170 127 G C 0.230 175.211 174.900 0.134 0.000 1.007 127 G CA -0.005 45.172 45.100 0.128 0.000 0.672 127 G HN 1.175 nan 8.290 nan 0.000 0.507 128 A N -0.104 122.797 122.820 0.136 0.000 2.312 128 A HA 0.852 5.172 4.320 0.000 0.000 0.328 128 A C 1.004 178.568 177.584 -0.034 0.000 1.158 128 A CA 0.588 52.636 52.037 0.018 0.000 0.821 128 A CB 1.317 20.271 19.000 -0.077 0.000 1.170 128 A HN 0.318 nan 8.150 nan 0.000 0.490 129 K N 0.749 121.072 120.400 -0.129 0.000 1.974 129 K HA 0.009 4.329 4.320 0.000 0.000 0.211 129 K C 0.121 176.681 176.600 -0.067 0.000 1.039 129 K CA 1.007 57.223 56.287 -0.120 0.000 0.947 129 K CB -0.127 32.214 32.500 -0.264 0.000 0.735 129 K HN 0.606 nan 8.250 nan 0.000 0.441 130 K N 0.680 120.938 120.400 -0.237 0.000 2.221 130 K HA 0.408 4.728 4.320 0.000 0.000 0.243 130 K C -1.038 175.529 176.600 -0.055 0.000 0.968 130 K CA -0.793 55.452 56.287 -0.069 0.000 0.846 130 K CB 2.406 34.897 32.500 -0.015 0.000 1.141 130 K HN -0.016 nan 8.250 nan 0.000 0.434 131 V N 1.203 121.130 119.914 0.022 0.000 2.623 131 V HA 0.290 4.410 4.120 0.000 0.000 0.304 131 V C -0.761 175.337 176.094 0.007 0.000 1.054 131 V CA -1.008 61.276 62.300 -0.027 0.000 0.882 131 V CB 2.132 33.966 31.823 0.017 0.000 1.002 131 V HN 0.423 nan 8.190 nan 0.000 0.424 132 V N 6.078 125.976 119.914 -0.027 0.000 2.313 132 V HA 0.457 4.577 4.120 0.000 0.000 0.278 132 V C 0.021 176.120 176.094 0.008 0.000 1.017 132 V CA -0.354 61.935 62.300 -0.019 0.000 0.823 132 V CB 1.369 33.160 31.823 -0.053 0.000 1.010 132 V HN 0.692 nan 8.190 nan 0.000 0.443 133 I N 4.147 124.746 120.570 0.047 0.000 2.396 133 I HA 0.145 4.315 4.170 0.000 0.000 0.289 133 I C 1.255 177.441 176.117 0.114 0.000 1.056 133 I CA 0.085 61.441 61.300 0.093 0.000 1.365 133 I CB 1.474 39.542 38.000 0.113 0.000 1.407 133 I HN 0.707 nan 8.210 nan 0.000 0.509 134 S N 4.859 120.651 115.700 0.153 0.000 2.967 134 S HA 0.555 5.025 4.470 0.000 0.000 0.254 134 S C 0.197 174.952 174.600 0.258 0.000 1.089 134 S CA -0.255 58.107 58.200 0.270 0.000 1.183 134 S CB -0.415 62.944 63.200 0.264 0.000 0.848 134 S HN 0.799 nan 8.310 nan 0.000 0.477 135 A N 0.564 123.494 122.820 0.185 0.000 2.544 135 A HA 0.663 4.983 4.320 0.000 0.000 0.291 135 A C -3.432 174.199 177.584 0.078 0.000 1.055 135 A CA -1.492 50.599 52.037 0.090 0.000 0.651 135 A CB -0.015 19.011 19.000 0.043 0.000 1.296 135 A HN 0.212 nan 8.150 nan 0.000 0.431 136 P HA 0.371 nan 4.420 nan 0.000 0.265 136 P C -0.321 177.004 177.300 0.042 0.000 1.222 136 P CA 0.684 63.804 63.100 0.034 0.000 0.767 136 P CB 0.765 32.472 31.700 0.011 0.000 0.801 137 A N 3.610 126.460 122.820 0.049 0.000 2.309 137 A HA 0.567 4.887 4.320 0.000 0.000 0.298 137 A C 0.565 178.179 177.584 0.049 0.000 1.165 137 A CA -0.140 51.933 52.037 0.060 0.000 0.821 137 A CB 0.273 19.315 19.000 0.070 0.000 1.102 137 A HN 0.531 nan 8.150 nan 0.000 0.500 138 S N 0.905 116.638 115.700 0.056 0.000 2.758 138 S HA 0.736 5.206 4.470 0.000 0.000 0.292 138 S C 0.859 175.493 174.600 0.056 0.000 1.131 138 S CA -0.022 58.206 58.200 0.047 0.000 0.997 138 S CB 1.112 64.337 63.200 0.043 0.000 1.111 138 S HN 2.508 nan 8.310 nan 0.000 0.552 139 G N -0.586 108.243 108.800 0.048 0.000 2.137 139 G HA2 0.230 4.190 3.960 0.000 0.000 0.237 139 G HA3 0.230 4.190 3.960 0.000 0.000 0.237 139 G C 0.989 175.921 174.900 0.054 0.000 1.002 139 G CA 0.224 45.355 45.100 0.052 0.000 0.702 139 G HN 2.340 nan 8.290 nan 0.000 0.515 140 G N -1.154 107.675 108.800 0.047 0.000 2.359 140 G HA2 0.253 4.213 3.960 0.000 0.000 0.298 140 G HA3 0.253 4.213 3.960 0.000 0.000 0.298 140 G C 0.692 175.627 174.900 0.059 0.000 1.030 140 G CA 1.085 46.214 45.100 0.048 0.000 1.149 140 G HN 2.219 nan 8.290 nan 0.000 0.512 141 A N -0.219 122.633 122.820 0.054 0.000 2.239 141 A HA 0.874 5.194 4.320 0.000 0.000 0.303 141 A C 0.634 178.226 177.584 0.013 0.000 1.114 141 A CA -0.072 52.001 52.037 0.060 0.000 0.871 141 A CB 0.683 19.724 19.000 0.068 0.000 1.201 141 A HN 0.886 nan 8.150 nan 0.000 0.506 142 K N 0.597 120.978 120.400 -0.032 0.000 2.285 142 K HA 0.379 4.699 4.320 0.000 0.000 0.286 142 K C -0.767 175.767 176.600 -0.109 0.000 1.072 142 K CA 0.353 56.539 56.287 -0.169 0.000 0.913 142 K CB 0.043 32.256 32.500 -0.479 0.000 1.067 142 K HN 0.506 nan 8.250 nan 0.000 0.479 143 T N 6.000 120.501 114.554 -0.089 0.000 2.743 143 T HA 0.454 4.804 4.350 0.000 0.000 0.293 143 T C -0.067 174.580 174.700 -0.089 0.000 0.945 143 T CA -0.374 61.689 62.100 -0.062 0.000 1.030 143 T CB 0.047 68.895 68.868 -0.033 0.000 0.912 143 T HN 0.454 nan 8.240 nan 0.000 0.483 144 I N 3.066 123.578 120.570 -0.097 0.000 2.498 144 I HA 0.435 4.605 4.170 0.000 0.000 0.290 144 I C -0.680 175.356 176.117 -0.134 0.000 1.032 144 I CA -1.119 60.102 61.300 -0.132 0.000 1.073 144 I CB 2.325 40.234 38.000 -0.152 0.000 1.251 144 I HN 0.248 nan 8.210 nan 0.000 0.426 145 V N 6.615 126.438 119.914 -0.152 0.000 2.304 145 V HA 0.285 4.405 4.120 0.000 0.000 0.278 145 V C 0.379 176.356 176.094 -0.194 0.000 1.018 145 V CA -0.727 61.487 62.300 -0.144 0.000 0.814 145 V CB 1.274 33.032 31.823 -0.109 0.000 1.021 145 V HN 0.633 nan 8.190 nan 0.000 0.440 146 M N 3.326 122.800 119.600 -0.210 0.000 2.243 146 M HA 0.114 4.594 4.480 0.000 0.000 0.365 146 M C 1.453 177.631 176.300 -0.203 0.000 1.327 146 M CA 1.618 56.776 55.300 -0.237 0.000 0.918 146 M CB -0.792 31.676 32.600 -0.221 0.000 1.894 146 M HN 1.029 nan 8.290 nan 0.000 0.473 147 G N 2.617 111.287 108.800 -0.217 0.000 2.176 147 G HA2 -0.173 3.787 3.960 0.000 0.000 0.232 147 G HA3 -0.173 3.787 3.960 0.000 0.000 0.232 147 G C 0.421 175.143 174.900 -0.296 0.000 0.986 147 G CA 0.157 45.144 45.100 -0.188 0.000 0.643 147 G HN 0.561 nan 8.290 nan 0.000 0.522 148 V N 0.014 119.734 119.914 -0.323 0.000 3.103 148 V HA 0.269 4.389 4.120 0.000 0.000 0.229 148 V C 1.161 177.079 176.094 -0.294 0.000 1.304 148 V CA 1.455 63.498 62.300 -0.428 0.000 1.298 148 V CB 0.567 32.217 31.823 -0.289 0.000 1.093 148 V HN 0.730 nan 8.190 nan 0.000 0.489 149 N N 0.329 118.818 118.700 -0.352 0.000 2.361 149 N HA -0.034 4.706 4.740 0.000 0.000 0.253 149 N C 1.286 176.423 175.510 -0.622 0.000 1.413 149 N CA 0.197 52.880 53.050 -0.611 0.000 0.821 149 N CB -0.202 38.082 38.487 -0.338 0.000 1.380 149 N HN 0.449 nan 8.380 nan 0.000 0.493 150 Q N 1.537 121.046 119.800 -0.484 0.000 2.181 150 Q HA -0.249 4.091 4.340 0.000 0.000 0.205 150 Q C 1.183 177.070 176.000 -0.188 0.000 0.980 150 Q CA 2.127 57.661 55.803 -0.448 0.000 0.862 150 Q CB -1.140 27.112 28.738 -0.809 0.000 0.905 150 Q HN 0.749 nan 8.270 nan 0.000 0.429 151 H N 0.802 119.891 119.070 0.031 0.000 2.387 151 H HA -0.004 4.552 4.556 0.000 0.000 0.299 151 H C 1.265 176.721 175.328 0.214 0.000 1.099 151 H CA 1.574 57.743 56.048 0.203 0.000 1.315 151 H CB -0.609 29.223 29.762 0.117 0.000 1.380 151 H HN 0.436 nan 8.280 nan 0.000 0.513 152 E N 0.086 120.327 120.200 0.069 0.000 2.463 152 E HA -0.146 4.204 4.350 0.000 0.000 0.201 152 E C -0.286 176.481 176.600 0.278 0.000 1.045 152 E CA 0.082 56.601 56.400 0.199 0.000 0.872 152 E CB -0.181 29.549 29.700 0.050 0.000 0.797 152 E HN 0.502 nan 8.360 nan 0.000 0.538 153 Y N 1.397 121.811 120.300 0.192 0.000 2.610 153 Y HA 0.004 4.554 4.550 -0.000 0.000 0.332 153 Y C -0.161 175.900 175.900 0.269 0.000 1.201 153 Y CA -0.472 57.796 58.100 0.280 0.000 1.465 153 Y CB 0.882 39.517 38.460 0.291 0.000 1.283 153 Y HN -0.311 nan 8.280 nan 0.000 0.563 154 S N 8.101 123.595 115.700 -0.343 0.000 2.594 154 S HA 0.394 4.864 4.470 0.000 0.000 0.322 154 S C -1.931 172.108 174.600 -0.935 0.000 1.085 154 S CA -1.700 56.119 58.200 -0.636 0.000 1.116 154 S CB 1.076 63.904 63.200 -0.620 0.000 0.979 154 S HN 0.601 nan 8.310 nan 0.000 0.465 155 P HA -0.073 nan 4.420 nan 0.000 0.218 155 P C 1.010 178.087 177.300 -0.372 0.000 1.146 155 P CA 1.173 63.947 63.100 -0.543 0.000 0.813 155 P CB 0.239 31.769 31.700 -0.284 0.000 0.778 156 A N -1.773 120.871 122.820 -0.293 0.000 1.901 156 A HA 0.016 4.336 4.320 0.000 0.000 0.210 156 A C 2.255 179.818 177.584 -0.035 0.000 1.208 156 A CA 1.371 53.340 52.037 -0.113 0.000 0.644 156 A CB -0.926 18.018 19.000 -0.093 0.000 0.863 156 A HN 0.053 nan 8.150 nan 0.000 0.454 157 S N -0.405 115.161 115.700 -0.225 0.000 2.341 157 S HA 0.011 4.481 4.470 0.000 0.000 0.216 157 S C 0.394 174.970 174.600 -0.040 0.000 1.034 157 S CA 0.321 58.402 58.200 -0.198 0.000 0.964 157 S CB -0.431 62.489 63.200 -0.468 0.000 0.882 157 S HN 0.730 nan 8.310 nan 0.000 0.469 158 H N 0.513 119.589 119.070 0.009 0.000 2.864 158 H HA 0.260 4.816 4.556 0.000 0.000 0.281 158 H C 0.184 175.539 175.328 0.044 0.000 1.093 158 H CA -0.055 56.058 56.048 0.109 0.000 1.453 158 H CB 0.457 30.344 29.762 0.209 0.000 1.462 158 H HN 0.335 nan 8.280 nan 0.000 0.480 159 H N 1.318 120.544 119.070 0.261 0.000 3.241 159 H HA 0.219 4.775 4.556 0.000 0.000 0.260 159 H C -0.266 175.152 175.328 0.150 0.000 1.084 159 H CA 0.049 56.209 56.048 0.186 0.000 1.203 159 H CB 1.131 30.954 29.762 0.103 0.000 1.524 159 H HN 0.309 nan 8.280 nan 0.000 0.521 160 V N 2.404 122.469 119.914 0.252 0.000 2.327 160 V HA 0.250 4.370 4.120 0.000 0.000 0.272 160 V C -0.455 175.714 176.094 0.124 0.000 1.019 160 V CA -0.669 61.730 62.300 0.166 0.000 0.814 160 V CB 1.222 33.138 31.823 0.156 0.000 1.040 160 V HN -0.019 nan 8.190 nan 0.000 0.440 161 V N 2.695 122.656 119.914 0.079 0.000 2.863 161 V HA 0.652 4.772 4.120 0.000 0.000 0.307 161 V C 0.416 176.515 176.094 0.008 0.000 1.061 161 V CA -0.312 61.997 62.300 0.015 0.000 1.024 161 V CB 1.959 33.746 31.823 -0.060 0.000 1.049 161 V HN 0.731 nan 8.190 nan 0.000 0.471 162 S N 1.425 117.120 115.700 -0.008 0.000 2.532 162 S HA 0.315 4.785 4.470 0.000 0.000 0.299 162 S C 0.256 174.853 174.600 -0.004 0.000 1.105 162 S CA -0.735 57.475 58.200 0.017 0.000 1.018 162 S CB 0.933 64.153 63.200 0.033 0.000 1.021 162 S HN 0.856 nan 8.310 nan 0.000 0.483 163 N N 3.385 122.096 118.700 0.018 0.000 2.362 163 N HA 0.309 5.049 4.740 0.000 0.000 0.211 163 N C 0.711 176.287 175.510 0.110 0.000 1.170 163 N CA 0.426 53.465 53.050 -0.017 0.000 0.828 163 N CB -0.244 38.152 38.487 -0.152 0.000 1.034 163 N HN 0.916 nan 8.380 nan 0.000 0.475 164 A N 0.226 123.112 122.820 0.109 0.000 6.082 164 A HA -0.247 4.073 4.320 0.000 0.000 0.269 164 A C 0.279 177.976 177.584 0.188 0.000 2.078 164 A CA 0.800 52.903 52.037 0.110 0.000 0.711 164 A CB -1.811 17.224 19.000 0.059 0.000 1.114 164 A HN 0.609 nan 8.150 nan 0.000 0.371 165 S N -1.887 113.868 115.700 0.091 0.000 2.739 165 S HA 0.550 5.020 4.470 0.000 0.000 0.306 165 S C 1.368 175.958 174.600 -0.016 0.000 1.115 165 S CA 0.090 58.263 58.200 -0.044 0.000 0.985 165 S CB 0.951 64.109 63.200 -0.070 0.000 1.133 165 S HN 2.211 nan 8.310 nan 0.000 0.541 166 C N -0.069 119.138 119.300 -0.155 0.000 2.432 166 C HA 0.001 4.461 4.460 0.000 0.000 0.277 166 C C 2.641 177.604 174.990 -0.045 0.000 1.249 166 C CA 1.104 60.162 59.018 0.065 0.000 1.725 166 C CB -2.305 25.570 27.740 0.224 0.000 2.028 166 C HN 0.914 nan 8.230 nan 0.000 0.477 167 T N 1.399 115.940 114.554 -0.022 0.000 2.788 167 T HA -0.135 4.215 4.350 0.000 0.000 0.268 167 T C 1.843 176.412 174.700 -0.219 0.000 1.044 167 T CA 2.293 64.273 62.100 -0.201 0.000 1.139 167 T CB -0.659 68.208 68.868 -0.002 0.000 0.867 167 T HN 0.686 nan 8.240 nan 0.000 0.454 168 T N 2.381 116.873 114.554 -0.102 0.000 2.746 168 T HA -0.068 4.282 4.350 0.000 0.000 0.267 168 T C 1.851 176.499 174.700 -0.086 0.000 1.039 168 T CA 0.797 62.851 62.100 -0.076 0.000 1.142 168 T CB -0.337 68.514 68.868 -0.027 0.000 0.866 168 T HN 0.416 nan 8.240 nan 0.000 0.444 169 N N 0.297 118.968 118.700 -0.049 0.000 2.573 169 N HA -0.050 4.690 4.740 0.000 0.000 0.187 169 N C 1.817 177.252 175.510 -0.126 0.000 1.107 169 N CA 0.457 53.479 53.050 -0.045 0.000 0.918 169 N CB -0.112 38.412 38.487 0.062 0.000 0.966 169 N HN 0.413 nan 8.380 nan 0.000 0.448 170 C N -0.515 118.631 119.300 -0.257 0.000 2.469 170 C HA 0.194 4.654 4.460 0.000 0.000 0.309 170 C C 2.463 177.331 174.990 -0.203 0.000 1.385 170 C CA -0.217 58.611 59.018 -0.317 0.000 1.890 170 C CB -0.878 26.399 27.740 -0.772 0.000 2.245 170 C HN 0.280 nan 8.230 nan 0.000 0.530 171 L N 2.412 123.519 121.223 -0.194 0.000 2.023 171 L HA 0.240 4.580 4.340 0.000 0.000 0.205 171 L C 2.709 179.515 176.870 -0.106 0.000 1.073 171 L CA 2.579 57.337 54.840 -0.137 0.000 0.745 171 L CB -1.099 40.889 42.059 -0.119 0.000 0.900 171 L HN 0.376 nan 8.230 nan 0.000 0.435 172 A N 0.139 122.905 122.820 -0.090 0.000 1.892 172 A HA -0.168 4.152 4.320 0.000 0.000 0.218 172 A C 0.077 177.636 177.584 -0.041 0.000 1.188 172 A CA 2.224 54.225 52.037 -0.059 0.000 0.631 172 A CB -2.134 16.830 19.000 -0.060 0.000 0.822 172 A HN 0.437 nan 8.150 nan 0.000 0.447 173 P HA -0.145 nan 4.420 nan 0.000 0.216 173 P C 1.375 178.662 177.300 -0.022 0.000 1.150 173 P CA 0.910 63.981 63.100 -0.049 0.000 0.837 173 P CB -0.061 31.596 31.700 -0.071 0.000 0.786 174 I N -1.081 119.446 120.570 -0.072 0.000 2.163 174 I HA -0.150 4.020 4.170 0.000 0.000 0.240 174 I C 2.222 178.265 176.117 -0.123 0.000 1.081 174 I CA 1.521 62.748 61.300 -0.122 0.000 1.353 174 I CB -1.514 36.390 38.000 -0.160 0.000 1.054 174 I HN -0.141 nan 8.210 nan 0.000 0.407 175 V N 0.555 120.405 119.914 -0.106 0.000 2.469 175 V HA -0.306 3.814 4.120 0.000 0.000 0.251 175 V C 2.528 178.615 176.094 -0.012 0.000 1.064 175 V CA 2.005 64.245 62.300 -0.100 0.000 1.066 175 V CB -1.164 30.616 31.823 -0.072 0.000 0.667 175 V HN 0.460 nan 8.190 nan 0.000 0.461 176 H N 0.862 119.900 119.070 -0.052 0.000 2.276 176 H HA -0.145 4.411 4.556 0.000 0.000 0.301 176 H C 2.245 177.603 175.328 0.049 0.000 1.073 176 H CA 2.489 58.542 56.048 0.008 0.000 1.311 176 H CB -0.256 29.522 29.762 0.026 0.000 1.379 176 H HN 0.260 nan 8.280 nan 0.000 0.494 177 V N -0.440 119.529 119.914 0.092 0.000 2.490 177 V HA -0.175 3.945 4.120 0.000 0.000 0.250 177 V C 2.308 178.427 176.094 0.041 0.000 1.061 177 V CA 1.873 64.219 62.300 0.077 0.000 1.064 177 V CB -0.913 30.918 31.823 0.013 0.000 0.670 177 V HN 0.432 nan 8.190 nan 0.000 0.461 178 L N 1.314 122.521 121.223 -0.026 0.000 2.046 178 L HA -0.137 4.203 4.340 0.000 0.000 0.208 178 L C 3.014 179.947 176.870 0.104 0.000 1.077 178 L CA 2.405 57.255 54.840 0.017 0.000 0.747 178 L CB -0.882 41.085 42.059 -0.153 0.000 0.896 178 L HN 0.693 nan 8.230 nan 0.000 0.432 179 T N -3.107 111.451 114.554 0.005 0.000 2.809 179 T HA -0.210 4.140 4.350 0.000 0.000 0.260 179 T C 1.876 176.550 174.700 -0.042 0.000 1.039 179 T CA 0.889 62.985 62.100 -0.007 0.000 1.141 179 T CB -0.216 68.629 68.868 -0.039 0.000 0.869 179 T HN 0.131 nan 8.240 nan 0.000 0.437 180 K N 0.929 121.255 120.400 -0.123 0.000 2.152 180 K HA -0.113 4.207 4.320 0.000 0.000 0.206 180 K C 1.734 178.302 176.600 -0.053 0.000 1.048 180 K CA 1.317 57.518 56.287 -0.144 0.000 0.933 180 K CB -0.013 32.334 32.500 -0.255 0.000 0.721 180 K HN 0.259 nan 8.250 nan 0.000 0.447 181 E N 0.819 121.050 120.200 0.051 0.000 2.445 181 E HA -0.007 4.343 4.350 0.000 0.000 0.189 181 E C -0.321 176.214 176.600 -0.110 0.000 1.069 181 E CA 0.044 56.492 56.400 0.081 0.000 0.871 181 E CB 0.021 29.925 29.700 0.341 0.000 0.991 181 E HN 0.330 nan 8.360 nan 0.000 0.481 182 N N -0.158 118.491 118.700 -0.084 0.000 2.741 182 N HA -0.213 4.527 4.740 0.000 0.000 0.250 182 N C 0.300 175.675 175.510 -0.226 0.000 1.115 182 N CA 0.596 53.552 53.050 -0.157 0.000 0.724 182 N CB -1.558 36.806 38.487 -0.205 0.000 1.090 182 N HN 0.204 nan 8.380 nan 0.000 0.558 183 F N 0.755 120.723 119.950 0.030 0.000 2.473 183 F HA 0.192 4.719 4.527 -0.000 0.000 0.294 183 F C 1.997 177.872 175.800 0.125 0.000 1.103 183 F CA 1.084 59.133 58.000 0.082 0.000 1.442 183 F CB 0.046 39.109 39.000 0.105 0.000 1.097 183 F HN 0.195 nan 8.300 nan 0.000 0.547 184 G N 1.757 110.707 108.800 0.249 0.000 3.087 184 G HA2 -0.301 3.659 3.960 0.000 0.000 0.680 184 G HA3 -0.301 3.659 3.960 0.000 0.000 0.680 184 G C -0.738 174.316 174.900 0.256 0.000 1.626 184 G CA -0.242 44.967 45.100 0.181 0.000 1.157 184 G HN 0.408 nan 8.290 nan 0.000 0.599 185 I N 1.179 121.859 120.570 0.184 0.000 2.411 185 I HA 0.431 4.601 4.170 0.000 0.000 0.284 185 I C 1.058 177.265 176.117 0.149 0.000 1.012 185 I CA -0.738 60.699 61.300 0.229 0.000 1.119 185 I CB 1.200 39.285 38.000 0.141 0.000 1.261 185 I HN 0.955 nan 8.210 nan 0.000 0.448 186 E N 4.854 125.145 120.200 0.152 0.000 2.008 186 E HA -0.040 4.310 4.350 0.000 0.000 0.191 186 E C -0.242 176.409 176.600 0.084 0.000 0.986 186 E CA 1.301 57.759 56.400 0.097 0.000 0.807 186 E CB 0.293 30.043 29.700 0.083 0.000 0.766 186 E HN 0.696 nan 8.360 nan 0.000 0.450 187 T N -1.282 113.328 114.554 0.093 0.000 2.993 187 T HA 0.693 5.043 4.350 0.000 0.000 0.312 187 T C -0.342 174.409 174.700 0.085 0.000 1.115 187 T CA -0.558 61.586 62.100 0.074 0.000 1.027 187 T CB 1.816 70.721 68.868 0.061 0.000 1.116 187 T HN 0.245 nan 8.240 nan 0.000 0.464 188 G N 1.322 110.162 108.800 0.067 0.000 2.667 188 G HA2 0.664 4.624 3.960 0.000 0.000 0.298 188 G HA3 0.664 4.624 3.960 0.000 0.000 0.298 188 G C -2.108 172.809 174.900 0.030 0.000 1.377 188 G CA -0.821 44.318 45.100 0.065 0.000 0.964 188 G HN 0.670 nan 8.290 nan 0.000 0.493 189 L N 1.195 122.429 121.223 0.018 0.000 2.410 189 L HA 0.825 5.165 4.340 0.000 0.000 0.270 189 L C -0.128 176.748 176.870 0.010 0.000 0.983 189 L CA -0.826 54.022 54.840 0.013 0.000 0.822 189 L CB 1.941 44.012 42.059 0.021 0.000 1.285 189 L HN 0.845 nan 8.230 nan 0.000 0.409 190 M N 1.285 120.889 119.600 0.007 0.000 2.591 190 M HA 0.875 5.355 4.480 0.000 0.000 0.306 190 M C -0.789 175.525 176.300 0.023 0.000 1.190 190 M CA -0.096 55.210 55.300 0.010 0.000 0.889 190 M CB 2.281 34.875 32.600 -0.010 0.000 1.728 190 M HN 0.312 nan 8.290 nan 0.000 0.458 191 T N 0.738 115.320 114.554 0.047 0.000 2.876 191 T HA 0.693 5.043 4.350 0.000 0.000 0.289 191 T C -1.302 173.455 174.700 0.094 0.000 1.014 191 T CA -0.590 61.563 62.100 0.088 0.000 0.986 191 T CB 1.823 70.795 68.868 0.173 0.000 1.021 191 T HN 0.831 nan 8.240 nan 0.000 0.458 192 T N 2.786 117.414 114.554 0.123 0.000 2.847 192 T HA 0.540 4.890 4.350 0.000 0.000 0.291 192 T C -0.688 174.135 174.700 0.204 0.000 0.998 192 T CA -0.591 61.605 62.100 0.161 0.000 0.967 192 T CB -0.048 68.954 68.868 0.224 0.000 0.954 192 T HN 0.323 nan 8.240 nan 0.000 0.441 193 I N 6.483 127.136 120.570 0.138 0.000 2.329 193 I HA 0.260 4.430 4.170 0.000 0.000 0.295 193 I C 0.760 176.941 176.117 0.106 0.000 1.109 193 I CA -0.098 61.281 61.300 0.133 0.000 1.297 193 I CB -0.017 37.997 38.000 0.022 0.000 1.433 193 I HN 0.552 nan 8.210 nan 0.000 0.509 194 H N 4.662 123.763 119.070 0.052 0.000 2.472 194 H HA 0.419 4.975 4.556 -0.000 0.000 0.338 194 H C -0.148 175.169 175.328 -0.018 0.000 1.133 194 H CA -0.462 55.590 56.048 0.007 0.000 1.216 194 H CB 1.624 31.414 29.762 0.047 0.000 1.497 194 H HN 0.449 nan 8.280 nan 0.000 0.500 195 S N 2.804 118.340 115.700 -0.274 0.000 2.584 195 S HA 0.039 4.509 4.470 0.000 0.000 0.270 195 S C -0.441 174.163 174.600 0.006 0.000 1.346 195 S CA -0.462 57.598 58.200 -0.234 0.000 1.018 195 S CB 0.091 63.081 63.200 -0.349 0.000 0.899 195 S HN 0.442 nan 8.310 nan 0.000 0.542 196 Y N 0.390 120.739 120.300 0.080 0.000 2.281 196 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 196 Y C 0.729 176.683 175.900 0.091 0.000 1.304 196 Y CA -1.072 57.087 58.100 0.098 0.000 1.465 196 Y CB -0.591 37.907 38.460 0.063 0.000 1.350 196 Y HN 0.629 nan 8.280 nan 0.000 0.575 197 T N -3.220 111.560 114.554 0.377 0.000 2.742 197 T HA 0.665 5.015 4.350 0.000 0.000 0.282 197 T C 0.931 175.720 174.700 0.150 0.000 1.025 197 T CA -0.596 61.652 62.100 0.247 0.000 1.020 197 T CB 1.126 70.099 68.868 0.176 0.000 1.317 197 T HN 0.904 nan 8.240 nan 0.000 0.538 198 A N 0.568 123.452 122.820 0.107 0.000 2.024 198 A HA 0.001 4.321 4.320 0.000 0.000 0.220 198 A C 2.232 179.838 177.584 0.036 0.000 1.164 198 A CA 2.216 54.290 52.037 0.062 0.000 0.643 198 A CB -1.698 17.336 19.000 0.057 0.000 0.806 198 A HN 1.119 nan 8.150 nan 0.000 0.451 199 T N -2.310 112.268 114.554 0.041 0.000 3.118 199 T HA 0.104 4.454 4.350 0.000 0.000 0.260 199 T C 0.834 175.544 174.700 0.017 0.000 1.139 199 T CA 0.270 62.384 62.100 0.024 0.000 1.085 199 T CB -0.148 68.734 68.868 0.022 0.000 0.934 199 T HN 0.593 nan 8.240 nan 0.000 0.518 200 Q N 0.843 120.652 119.800 0.016 0.000 2.199 200 Q HA 0.433 4.773 4.340 0.000 0.000 0.232 200 Q C -0.377 175.595 176.000 -0.046 0.000 0.969 200 Q CA -0.858 54.942 55.803 -0.005 0.000 0.925 200 Q CB 0.820 29.562 28.738 0.008 0.000 1.198 200 Q HN 0.120 nan 8.270 nan 0.000 0.494 201 K N 0.885 121.254 120.400 -0.052 0.000 2.164 201 K HA 0.187 4.507 4.320 0.000 0.000 0.258 201 K C 0.883 177.426 176.600 -0.095 0.000 0.951 201 K CA -0.214 56.035 56.287 -0.063 0.000 0.844 201 K CB 1.465 33.941 32.500 -0.040 0.000 1.099 201 K HN 0.784 nan 8.250 nan 0.000 0.435 202 T N -2.217 112.280 114.554 -0.095 0.000 2.821 202 T HA -0.045 4.305 4.350 0.000 0.000 0.267 202 T C 1.207 175.866 174.700 -0.068 0.000 1.046 202 T CA 0.812 62.850 62.100 -0.103 0.000 1.139 202 T CB -0.318 68.503 68.868 -0.079 0.000 0.871 202 T HN 0.449 nan 8.240 nan 0.000 0.454 203 V N -1.636 118.248 119.914 -0.050 0.000 3.102 203 V HA 0.600 4.720 4.120 0.000 0.000 0.312 203 V C -1.627 174.446 176.094 -0.034 0.000 1.135 203 V CA -1.619 60.659 62.300 -0.036 0.000 1.022 203 V CB 1.636 33.441 31.823 -0.030 0.000 1.056 203 V HN -0.034 nan 8.190 nan 0.000 0.436 204 D N 2.325 122.707 120.400 -0.030 0.000 2.536 204 D HA 0.458 5.098 4.640 0.000 0.000 0.260 204 D C 0.545 176.820 176.300 -0.040 0.000 1.270 204 D CA 1.851 55.831 54.000 -0.033 0.000 0.934 204 D CB 0.451 41.231 40.800 -0.033 0.000 1.129 204 D HN 1.082 nan 8.370 nan 0.000 0.533 205 G N 0.587 109.362 108.800 -0.042 0.000 3.247 205 G HA2 0.551 4.511 3.960 0.000 0.000 0.226 205 G HA3 0.551 4.511 3.960 0.000 0.000 0.226 205 G C -0.868 173.999 174.900 -0.054 0.000 1.220 205 G CA -0.555 44.519 45.100 -0.044 0.000 0.875 205 G HN 0.307 nan 8.290 nan 0.000 0.606 206 V N 0.498 120.385 119.914 -0.045 0.000 2.481 206 V HA 0.630 4.750 4.120 0.000 0.000 0.286 206 V C 0.185 176.268 176.094 -0.018 0.000 1.042 206 V CA -0.196 62.076 62.300 -0.046 0.000 0.928 206 V CB 1.312 33.112 31.823 -0.038 0.000 0.986 206 V HN 0.740 nan 8.190 nan 0.000 0.462 207 S N 4.003 119.700 115.700 -0.005 0.000 2.592 207 S HA 0.344 4.814 4.470 0.000 0.000 0.151 207 S C 0.523 175.189 174.600 0.109 0.000 1.280 207 S CA -0.550 57.676 58.200 0.044 0.000 1.187 207 S CB 0.140 63.371 63.200 0.052 0.000 1.471 207 S HN 0.575 nan 8.310 nan 0.000 0.409 208 L N 2.553 123.840 121.223 0.106 0.000 2.187 208 L HA -0.090 4.250 4.340 0.000 0.000 0.213 208 L C 2.530 179.551 176.870 0.250 0.000 1.100 208 L CA 1.173 56.129 54.840 0.192 0.000 0.765 208 L CB -0.272 41.862 42.059 0.125 0.000 0.904 208 L HN 0.517 nan 8.230 nan 0.000 0.437 209 K N -0.214 120.277 120.400 0.151 0.000 1.973 209 K HA -0.099 4.221 4.320 0.000 0.000 0.210 209 K C 0.494 177.154 176.600 0.101 0.000 1.045 209 K CA 1.013 57.357 56.287 0.095 0.000 0.937 209 K CB -0.101 32.430 32.500 0.051 0.000 0.721 209 K HN 0.066 nan 8.250 nan 0.000 0.438 210 D N -0.919 119.557 120.400 0.128 0.000 2.414 210 D HA 0.046 4.686 4.640 0.000 0.000 0.232 210 D C 0.236 176.697 176.300 0.269 0.000 1.070 210 D CA -0.514 53.561 54.000 0.125 0.000 0.839 210 D CB 0.519 41.355 40.800 0.060 0.000 1.079 210 D HN 0.014 nan 8.370 nan 0.000 0.521 211 W N 3.370 124.664 121.300 -0.009 0.000 2.335 211 W HA -0.081 4.579 4.660 -0.000 0.000 0.311 211 W C 1.957 178.474 176.519 -0.002 0.000 1.213 211 W CA 0.596 57.938 57.345 -0.005 0.000 1.274 211 W CB -0.497 28.961 29.460 -0.003 0.000 1.148 211 W HN 0.509 nan 8.180 nan 0.000 0.498 212 R N -0.796 119.841 120.500 0.229 0.000 2.075 212 R HA -0.041 4.299 4.340 0.000 0.000 0.232 212 R C 2.446 178.799 176.300 0.089 0.000 1.126 212 R CA 1.389 57.567 56.100 0.129 0.000 0.963 212 R CB -1.348 29.010 30.300 0.097 0.000 0.858 212 R HN 0.205 nan 8.270 nan 0.000 0.435 213 G N 0.473 109.323 108.800 0.084 0.000 2.527 213 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 213 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 213 G C 1.220 176.148 174.900 0.045 0.000 1.117 213 G CA 0.805 45.941 45.100 0.060 0.000 0.759 213 G HN 0.470 nan 8.290 nan 0.000 0.556 214 G N -0.314 108.511 108.800 0.042 0.000 2.985 214 G HA2 0.118 4.078 3.960 0.000 0.000 0.209 214 G HA3 0.118 4.078 3.960 0.000 0.000 0.209 214 G C 0.928 175.826 174.900 -0.004 0.000 1.165 214 G CA -0.513 44.594 45.100 0.011 0.000 0.776 214 G HN 0.175 nan 8.290 nan 0.000 0.541 215 R N 0.442 120.949 120.500 0.011 0.000 2.615 215 R HA 0.401 4.741 4.340 0.000 0.000 0.270 215 R C 0.438 176.738 176.300 -0.000 0.000 1.081 215 R CA -0.360 55.744 56.100 0.006 0.000 1.154 215 R CB 0.272 30.586 30.300 0.024 0.000 1.063 215 R HN 0.052 nan 8.270 nan 0.000 0.519 216 A N 1.881 124.696 122.820 -0.007 0.000 2.509 216 A HA 0.126 4.446 4.320 0.000 0.000 0.282 216 A C 1.542 179.120 177.584 -0.010 0.000 1.159 216 A CA 0.779 52.804 52.037 -0.019 0.000 0.863 216 A CB -0.532 18.461 19.000 -0.013 0.000 1.029 216 A HN 0.825 nan 8.150 nan 0.000 0.542 217 A N 3.412 126.204 122.820 -0.046 0.000 1.884 217 A HA 0.006 4.326 4.320 0.000 0.000 0.219 217 A C 2.153 179.769 177.584 0.053 0.000 1.197 217 A CA 2.145 54.163 52.037 -0.030 0.000 0.637 217 A CB -0.656 18.226 19.000 -0.198 0.000 0.827 217 A HN 1.831 nan 8.150 nan 0.000 0.450 218 A N -1.424 121.386 122.820 -0.017 0.000 2.327 218 A HA 0.455 4.775 4.320 0.000 0.000 0.228 218 A C 1.155 178.794 177.584 0.093 0.000 1.275 218 A CA 0.874 52.983 52.037 0.120 0.000 0.875 218 A CB -0.099 18.949 19.000 0.079 0.000 0.925 218 A HN 0.476 nan 8.150 nan 0.000 0.493 219 V N -0.422 119.530 119.914 0.065 0.000 3.411 219 V HA 0.168 4.288 4.120 0.000 0.000 0.287 219 V C -0.130 175.996 176.094 0.054 0.000 1.543 219 V CA -0.036 62.293 62.300 0.050 0.000 1.028 219 V CB -0.106 31.733 31.823 0.026 0.000 0.840 219 V HN 0.528 nan 8.190 nan 0.000 0.435 220 N N -0.306 118.436 118.700 0.070 0.000 2.571 220 N HA 0.558 5.298 4.740 0.000 0.000 0.273 220 N C -1.089 174.480 175.510 0.098 0.000 1.340 220 N CA -0.530 52.563 53.050 0.073 0.000 0.789 220 N CB 2.709 41.238 38.487 0.069 0.000 1.514 220 N HN -0.017 nan 8.380 nan 0.000 0.499 221 I N 1.861 122.493 120.570 0.102 0.000 2.330 221 I HA 0.356 4.526 4.170 0.000 0.000 0.286 221 I C -0.320 175.911 176.117 0.189 0.000 1.025 221 I CA -0.374 61.010 61.300 0.140 0.000 1.197 221 I CB 0.609 38.661 38.000 0.086 0.000 1.358 221 I HN 0.249 nan 8.210 nan 0.000 0.467 222 I N 8.971 129.661 120.570 0.200 0.000 2.330 222 I HA 0.291 4.461 4.170 0.000 0.000 0.286 222 I C -2.285 173.918 176.117 0.144 0.000 1.025 222 I CA -1.900 59.495 61.300 0.159 0.000 1.197 222 I CB 1.146 39.216 38.000 0.117 0.000 1.358 222 I HN 0.210 nan 8.210 nan 0.000 0.467 223 P HA 0.146 nan 4.420 nan 0.000 0.271 223 P C -0.290 176.925 177.300 -0.141 0.000 1.216 223 P CA 0.209 63.190 63.100 -0.198 0.000 0.771 223 P CB 1.258 32.860 31.700 -0.163 0.000 0.864 224 S N 1.599 117.175 115.700 -0.206 0.000 3.341 224 S HA 0.716 5.186 4.470 0.000 0.000 0.326 224 S C -0.910 173.600 174.600 -0.150 0.000 1.178 224 S CA -0.276 57.853 58.200 -0.119 0.000 1.002 224 S CB 0.941 64.103 63.200 -0.064 0.000 1.385 224 S HN 0.411 nan 8.310 nan 0.000 0.710 225 T N 0.184 114.668 114.554 -0.116 0.000 2.883 225 T HA 0.664 5.014 4.350 0.000 0.000 0.296 225 T C -1.344 173.287 174.700 -0.116 0.000 1.117 225 T CA -0.203 61.829 62.100 -0.113 0.000 1.006 225 T CB 1.656 70.472 68.868 -0.088 0.000 1.191 225 T HN 0.659 nan 8.240 nan 0.000 0.508 226 T N 0.467 114.960 114.554 -0.101 0.000 2.863 226 T HA 0.585 4.935 4.350 0.000 0.000 0.285 226 T C 1.388 176.043 174.700 -0.075 0.000 1.009 226 T CA 0.207 62.246 62.100 -0.102 0.000 0.989 226 T CB 1.010 69.828 68.868 -0.084 0.000 1.004 226 T HN 0.709 nan 8.240 nan 0.000 0.455 227 G N 2.182 110.937 108.800 -0.075 0.000 2.421 227 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 227 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 227 G C 1.820 176.695 174.900 -0.043 0.000 1.171 227 G CA 0.923 45.991 45.100 -0.053 0.000 0.775 227 G HN 1.057 nan 8.290 nan 0.000 0.543 228 A N 1.215 124.006 122.820 -0.047 0.000 2.054 228 A HA 0.029 4.349 4.320 0.000 0.000 0.223 228 A C 2.752 180.312 177.584 -0.039 0.000 1.169 228 A CA 2.444 54.454 52.037 -0.045 0.000 0.655 228 A CB -0.739 18.228 19.000 -0.055 0.000 0.812 228 A HN 0.911 nan 8.150 nan 0.000 0.462 229 A N -0.227 122.569 122.820 -0.039 0.000 1.873 229 A HA -0.222 4.098 4.320 0.000 0.000 0.218 229 A C 2.160 179.728 177.584 -0.026 0.000 1.193 229 A CA 1.964 53.981 52.037 -0.033 0.000 0.629 229 A CB -0.409 18.569 19.000 -0.037 0.000 0.826 229 A HN 0.616 nan 8.150 nan 0.000 0.447 230 K N -0.842 119.544 120.400 -0.024 0.000 2.020 230 K HA 0.179 4.499 4.320 0.000 0.000 0.206 230 K C 2.367 178.959 176.600 -0.014 0.000 1.038 230 K CA 0.815 57.092 56.287 -0.016 0.000 0.947 230 K CB -0.482 32.009 32.500 -0.014 0.000 0.744 230 K HN 0.350 nan 8.250 nan 0.000 0.442 231 A N 1.850 124.661 122.820 -0.015 0.000 2.009 231 A HA -0.209 4.111 4.320 0.000 0.000 0.222 231 A C 2.348 179.921 177.584 -0.018 0.000 1.175 231 A CA 1.961 53.989 52.037 -0.014 0.000 0.651 231 A CB -1.083 17.910 19.000 -0.011 0.000 0.815 231 A HN 0.204 nan 8.150 nan 0.000 0.459 232 V N -0.114 119.786 119.914 -0.023 0.000 2.332 232 V HA -0.149 3.971 4.120 0.000 0.000 0.248 232 V C 2.384 178.470 176.094 -0.014 0.000 1.055 232 V CA 2.712 64.997 62.300 -0.025 0.000 1.038 232 V CB -0.927 30.877 31.823 -0.032 0.000 0.651 232 V HN 0.564 nan 8.190 nan 0.000 0.450 233 G N -0.897 107.897 108.800 -0.009 0.000 2.448 233 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 233 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 233 G C 1.469 176.370 174.900 0.002 0.000 1.135 233 G CA 0.842 45.941 45.100 -0.001 0.000 0.784 233 G HN 0.538 nan 8.290 nan 0.000 0.543 234 M N 0.416 120.013 119.600 -0.004 0.000 2.619 234 M HA 0.089 4.569 4.480 0.000 0.000 0.251 234 M C 1.796 178.088 176.300 -0.013 0.000 1.106 234 M CA 0.371 55.668 55.300 -0.005 0.000 1.086 234 M CB 0.372 32.968 32.600 -0.007 0.000 1.465 234 M HN 0.131 nan 8.290 nan 0.000 0.506 235 V N -0.781 119.125 119.914 -0.014 0.000 2.908 235 V HA 0.153 4.273 4.120 0.000 0.000 0.240 235 V C 0.993 177.088 176.094 0.003 0.000 1.117 235 V CA 0.601 62.887 62.300 -0.025 0.000 1.133 235 V CB 0.553 32.352 31.823 -0.039 0.000 0.857 235 V HN 0.284 nan 8.190 nan 0.000 0.478 236 I N 1.531 122.111 120.570 0.015 0.000 2.555 236 I HA 0.265 4.435 4.170 0.000 0.000 0.275 236 I C -2.068 174.065 176.117 0.027 0.000 1.082 236 I CA -1.564 59.760 61.300 0.038 0.000 1.167 236 I CB 1.922 39.950 38.000 0.047 0.000 1.312 236 I HN 0.105 nan 8.210 nan 0.000 0.493 237 P HA -0.133 nan 4.420 nan 0.000 0.219 237 P C 1.469 178.784 177.300 0.024 0.000 1.146 237 P CA 1.148 64.263 63.100 0.025 0.000 0.808 237 P CB 0.208 31.927 31.700 0.031 0.000 0.779 238 S N -0.673 115.044 115.700 0.028 0.000 2.402 238 S HA -0.177 4.293 4.470 0.000 0.000 0.233 238 S C 1.795 176.409 174.600 0.022 0.000 1.030 238 S CA 2.067 60.282 58.200 0.025 0.000 1.003 238 S CB -1.804 61.412 63.200 0.025 0.000 0.813 238 S HN 0.394 nan 8.310 nan 0.000 0.477 239 T N -0.998 113.567 114.554 0.019 0.000 3.107 239 T HA 0.223 4.573 4.350 0.000 0.000 0.249 239 T C 0.377 175.084 174.700 0.012 0.000 1.096 239 T CA -0.233 61.875 62.100 0.014 0.000 1.012 239 T CB -0.303 68.569 68.868 0.005 0.000 0.977 239 T HN 0.193 nan 8.240 nan 0.000 0.527 240 K N 1.333 121.740 120.400 0.013 0.000 2.491 240 K HA 0.283 4.603 4.320 0.000 0.000 0.279 240 K C 1.443 178.050 176.600 0.012 0.000 1.026 240 K CA 1.083 57.376 56.287 0.011 0.000 1.070 240 K CB -0.400 32.107 32.500 0.012 0.000 0.887 240 K HN 0.440 nan 8.250 nan 0.000 0.481 241 G N 3.633 112.439 108.800 0.009 0.000 2.184 241 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 241 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 241 G C 0.475 175.383 174.900 0.014 0.000 0.975 241 G CA 0.792 45.898 45.100 0.010 0.000 0.642 241 G HN 0.716 nan 8.290 nan 0.000 0.536 242 K N -1.159 119.251 120.400 0.016 0.000 2.358 242 K HA 0.570 4.890 4.320 0.000 0.000 0.200 242 K C -0.148 176.465 176.600 0.023 0.000 1.030 242 K CA -0.117 56.185 56.287 0.024 0.000 1.097 242 K CB 0.932 33.450 32.500 0.030 0.000 0.862 242 K HN 0.273 nan 8.250 nan 0.000 0.534 243 L N 0.015 121.245 121.223 0.012 0.000 2.482 243 L HA 0.450 4.790 4.340 0.000 0.000 0.263 243 L C -1.190 175.678 176.870 -0.003 0.000 0.957 243 L CA -0.076 54.767 54.840 0.004 0.000 0.836 243 L CB 2.474 44.529 42.059 -0.007 0.000 1.324 243 L HN -0.068 nan 8.230 nan 0.000 0.406 244 T N 1.893 116.445 114.554 -0.004 0.000 2.786 244 T HA 0.895 5.245 4.350 0.000 0.000 0.316 244 T C -0.976 173.717 174.700 -0.013 0.000 1.503 244 T CA 0.091 62.184 62.100 -0.011 0.000 1.019 244 T CB 1.543 70.406 68.868 -0.008 0.000 1.415 244 T HN 1.143 nan 8.240 nan 0.000 0.496 245 G N 1.285 110.071 108.800 -0.023 0.000 2.430 245 G HA2 0.601 4.561 3.960 0.000 0.000 0.300 245 G HA3 0.601 4.561 3.960 0.000 0.000 0.300 245 G C -1.318 173.552 174.900 -0.050 0.000 1.330 245 G CA -0.218 44.867 45.100 -0.026 0.000 0.813 245 G HN 1.024 nan 8.290 nan 0.000 0.487 246 M N -1.013 118.549 119.600 -0.064 0.000 2.744 246 M HA 0.905 5.385 4.480 0.000 0.000 0.283 246 M C -0.683 175.541 176.300 -0.126 0.000 1.275 246 M CA -0.826 54.397 55.300 -0.129 0.000 0.796 246 M CB 2.122 34.595 32.600 -0.211 0.000 1.739 246 M HN 1.292 nan 8.290 nan 0.000 0.454 247 S N 0.052 115.629 115.700 -0.205 0.000 2.540 247 S HA 0.765 5.235 4.470 0.000 0.000 0.275 247 S C -1.728 172.743 174.600 -0.214 0.000 1.123 247 S CA -0.619 57.514 58.200 -0.111 0.000 0.907 247 S CB 1.508 64.661 63.200 -0.078 0.000 1.081 247 S HN 0.580 nan 8.310 nan 0.000 0.476 248 F N 2.295 122.274 119.950 0.049 0.000 2.375 248 F HA 0.528 5.055 4.527 0.000 0.000 0.361 248 F C 0.800 176.649 175.800 0.081 0.000 1.117 248 F CA -0.724 57.308 58.000 0.052 0.000 1.037 248 F CB 1.506 40.530 39.000 0.041 0.000 1.192 248 F HN 0.392 nan 8.300 nan 0.000 0.452 249 R N 3.182 123.821 120.500 0.232 0.000 2.298 249 R HA 0.493 4.833 4.340 0.000 0.000 0.310 249 R C -0.521 175.903 176.300 0.206 0.000 1.068 249 R CA -0.331 55.897 56.100 0.214 0.000 0.957 249 R CB 0.995 31.402 30.300 0.179 0.000 1.003 249 R HN 0.514 nan 8.270 nan 0.000 0.454 250 V N 0.624 120.637 119.914 0.166 0.000 2.960 250 V HA 0.519 4.639 4.120 0.000 0.000 0.315 250 V C -2.335 173.824 176.094 0.108 0.000 1.087 250 V CA -2.797 59.578 62.300 0.125 0.000 0.982 250 V CB 2.283 34.152 31.823 0.077 0.000 1.039 250 V HN 0.429 nan 8.190 nan 0.000 0.437 251 P HA 0.098 nan 4.420 nan 0.000 0.248 251 P C -0.181 177.106 177.300 -0.022 0.000 1.553 251 P CA 0.907 64.103 63.100 0.160 0.000 0.901 251 P CB -1.003 30.777 31.700 0.133 0.000 1.816 252 T N -3.455 110.918 114.554 -0.301 0.000 2.881 252 T HA 0.363 4.713 4.350 0.000 0.000 0.290 252 T C -2.179 172.007 174.700 -0.857 0.000 1.000 252 T CA -2.454 59.411 62.100 -0.392 0.000 0.978 252 T CB 2.466 71.201 68.868 -0.221 0.000 0.997 252 T HN -0.161 nan 8.240 nan 0.000 0.443 253 P HA 0.084 nan 4.420 nan 0.000 0.226 253 P C -0.116 176.991 177.300 -0.322 0.000 1.153 253 P CA 0.986 63.746 63.100 -0.566 0.000 0.777 253 P CB 0.167 31.789 31.700 -0.129 0.000 0.794 254 D N -2.293 117.934 120.400 -0.288 0.000 2.683 254 D HA 0.341 4.981 4.640 0.000 0.000 0.246 254 D C -1.613 174.569 176.300 -0.195 0.000 1.238 254 D CA -0.400 53.481 54.000 -0.200 0.000 0.759 254 D CB 1.287 42.000 40.800 -0.145 0.000 1.349 254 D HN -0.236 nan 8.370 nan 0.000 0.426 255 V N 0.555 120.352 119.914 -0.196 0.000 3.288 255 V HA 0.050 4.170 4.120 0.000 0.000 0.473 255 V C -0.480 175.430 176.094 -0.305 0.000 0.682 255 V CA 0.352 62.537 62.300 -0.193 0.000 2.015 255 V CB -0.992 30.796 31.823 -0.058 0.000 2.472 255 V HN 0.652 nan 8.190 nan 0.000 0.499 256 S N 2.279 117.640 115.700 -0.566 0.000 2.667 256 S HA 0.908 5.378 4.470 0.000 0.000 0.292 256 S C -0.617 173.714 174.600 -0.448 0.000 1.126 256 S CA -0.247 57.576 58.200 -0.628 0.000 0.881 256 S CB 2.553 65.109 63.200 -1.072 0.000 1.132 256 S HN 1.666 nan 8.310 nan 0.000 0.492 257 V N 1.895 121.651 119.914 -0.264 0.000 2.623 257 V HA 0.600 4.720 4.120 0.000 0.000 0.304 257 V C -1.225 174.816 176.094 -0.087 0.000 1.054 257 V CA -0.476 61.625 62.300 -0.332 0.000 0.882 257 V CB 1.601 32.849 31.823 -0.960 0.000 1.002 257 V HN 0.669 nan 8.190 nan 0.000 0.424 258 V N 5.394 125.310 119.914 0.004 0.000 2.498 258 V HA 0.422 4.542 4.120 0.000 0.000 0.279 258 V C -0.114 175.935 176.094 -0.076 0.000 1.048 258 V CA -0.197 62.111 62.300 0.013 0.000 0.967 258 V CB 1.620 33.439 31.823 -0.006 0.000 0.988 258 V HN 0.975 nan 8.190 nan 0.000 0.473 259 D N 4.176 124.554 120.400 -0.037 0.000 2.456 259 D HA 0.287 4.927 4.640 0.000 0.000 0.287 259 D C -0.670 175.631 176.300 0.002 0.000 1.186 259 D CA -0.448 53.533 54.000 -0.033 0.000 0.916 259 D CB 0.798 41.583 40.800 -0.025 0.000 1.029 259 D HN 0.353 nan 8.370 nan 0.000 0.498 260 L N 2.441 123.665 121.223 0.002 0.000 2.331 260 L HA 0.527 4.867 4.340 0.000 0.000 0.278 260 L C -0.543 176.375 176.870 0.080 0.000 1.106 260 L CA 0.356 55.205 54.840 0.015 0.000 0.824 260 L CB 1.301 43.335 42.059 -0.042 0.000 1.142 260 L HN 0.199 nan 8.230 nan 0.000 0.443 261 T N 6.545 121.137 114.554 0.062 0.000 2.840 261 T HA 0.675 5.025 4.350 0.000 0.000 0.287 261 T C -0.844 173.881 174.700 0.043 0.000 0.991 261 T CA -0.174 61.923 62.100 -0.007 0.000 0.964 261 T CB 0.709 69.480 68.868 -0.163 0.000 0.954 261 T HN 0.471 nan 8.240 nan 0.000 0.438 262 F N 0.034 119.813 119.950 -0.285 0.000 2.685 262 F HA 0.800 5.327 4.527 0.000 0.000 0.315 262 F C -0.954 174.718 175.800 -0.214 0.000 1.126 262 F CA -1.894 55.984 58.000 -0.203 0.000 0.950 262 F CB 1.570 40.529 39.000 -0.068 0.000 1.360 262 F HN 0.422 nan 8.300 nan 0.000 0.469 263 R N 1.772 122.191 120.500 -0.135 0.000 2.343 263 R HA 0.807 5.147 4.340 0.000 0.000 0.320 263 R C -0.587 175.719 176.300 0.009 0.000 0.956 263 R CA -0.701 55.296 56.100 -0.172 0.000 0.836 263 R CB 1.427 31.724 30.300 -0.006 0.000 1.151 263 R HN 1.113 nan 8.270 nan 0.000 0.450 264 A N 1.951 124.757 122.820 -0.023 0.000 2.346 264 A HA 0.164 4.484 4.320 0.000 0.000 0.252 264 A C 1.210 178.883 177.584 0.148 0.000 1.089 264 A CA 0.015 52.172 52.037 0.199 0.000 0.797 264 A CB 0.542 19.727 19.000 0.308 0.000 1.047 264 A HN 0.926 nan 8.150 nan 0.000 0.494 265 T N -1.145 113.506 114.554 0.160 0.000 2.937 265 T HA 0.063 4.413 4.350 0.000 0.000 0.260 265 T C 0.796 175.544 174.700 0.080 0.000 1.051 265 T CA 0.991 63.151 62.100 0.100 0.000 1.141 265 T CB -0.258 68.659 68.868 0.082 0.000 0.879 265 T HN 0.875 nan 8.240 nan 0.000 0.459 266 R N 0.849 121.408 120.500 0.098 0.000 2.873 266 R HA 0.629 4.969 4.340 0.000 0.000 0.264 266 R C -1.759 174.611 176.300 0.117 0.000 1.026 266 R CA -0.883 55.261 56.100 0.074 0.000 1.002 266 R CB 0.569 30.885 30.300 0.027 0.000 1.174 266 R HN -0.121 nan 8.270 nan 0.000 0.488 267 D N 0.622 121.077 120.400 0.092 0.000 2.424 267 D HA 0.235 4.875 4.640 0.000 0.000 0.244 267 D C -0.326 176.070 176.300 0.160 0.000 1.134 267 D CA 1.104 55.177 54.000 0.122 0.000 0.881 267 D CB 1.270 42.118 40.800 0.080 0.000 1.191 267 D HN 0.565 nan 8.370 nan 0.000 0.445 268 T N -0.258 114.445 114.554 0.248 0.000 2.661 268 T HA 0.610 4.960 4.350 0.000 0.000 0.305 268 T C -1.516 173.326 174.700 0.236 0.000 1.441 268 T CA -0.609 61.641 62.100 0.250 0.000 0.999 268 T CB 0.580 69.680 68.868 0.387 0.000 1.650 268 T HN 0.321 nan 8.240 nan 0.000 0.489 269 S N 0.387 116.130 115.700 0.071 0.000 2.634 269 S HA 0.613 5.083 4.470 0.000 0.000 0.296 269 S C 0.771 175.148 174.600 -0.372 0.000 1.104 269 S CA -0.706 57.468 58.200 -0.044 0.000 0.920 269 S CB 1.354 64.576 63.200 0.036 0.000 1.111 269 S HN 0.632 nan 8.310 nan 0.000 0.493 270 I N 1.160 121.528 120.570 -0.337 0.000 2.493 270 I HA -0.050 4.120 4.170 0.000 0.000 0.254 270 I C 2.165 178.171 176.117 -0.186 0.000 1.160 270 I CA 1.611 62.701 61.300 -0.349 0.000 1.445 270 I CB -0.683 37.260 38.000 -0.094 0.000 1.086 270 I HN 0.758 nan 8.210 nan 0.000 0.433 271 Q N 0.047 119.789 119.800 -0.096 0.000 2.123 271 Q HA -0.130 4.210 4.340 0.000 0.000 0.199 271 Q C 2.188 178.147 176.000 -0.069 0.000 0.966 271 Q CA 1.412 57.187 55.803 -0.047 0.000 0.845 271 Q CB -0.296 28.439 28.738 -0.005 0.000 0.907 271 Q HN 0.493 nan 8.270 nan 0.000 0.439 272 E N 0.212 120.372 120.200 -0.066 0.000 2.058 272 E HA -0.194 4.156 4.350 0.000 0.000 0.194 272 E C 1.896 178.408 176.600 -0.147 0.000 0.997 272 E CA 1.153 57.561 56.400 0.013 0.000 0.801 272 E CB -0.112 29.697 29.700 0.183 0.000 0.746 272 E HN 0.377 nan 8.360 nan 0.000 0.450 273 I N 0.817 121.117 120.570 -0.451 0.000 2.163 273 I HA -0.260 3.910 4.170 0.000 0.000 0.240 273 I C 2.403 178.259 176.117 -0.435 0.000 1.081 273 I CA 1.438 62.307 61.300 -0.719 0.000 1.353 273 I CB -0.430 37.140 38.000 -0.717 0.000 1.054 273 I HN 0.102 nan 8.210 nan 0.000 0.407 274 D N 1.250 121.492 120.400 -0.264 0.000 2.133 274 D HA -0.238 4.402 4.640 0.000 0.000 0.195 274 D C 2.117 178.321 176.300 -0.161 0.000 0.997 274 D CA 1.732 55.655 54.000 -0.127 0.000 0.840 274 D CB 0.072 40.895 40.800 0.038 0.000 0.947 274 D HN 0.194 nan 8.370 nan 0.000 0.452 275 K N -0.315 120.008 120.400 -0.128 0.000 2.097 275 K HA 0.006 4.326 4.320 0.000 0.000 0.205 275 K C 2.188 178.718 176.600 -0.117 0.000 1.050 275 K CA 1.086 57.314 56.287 -0.099 0.000 0.938 275 K CB -0.108 32.373 32.500 -0.032 0.000 0.718 275 K HN 0.166 nan 8.250 nan 0.000 0.442 276 A N 1.074 123.827 122.820 -0.112 0.000 2.014 276 A HA -0.054 4.266 4.320 0.000 0.000 0.218 276 A C 2.014 179.505 177.584 -0.155 0.000 1.163 276 A CA 0.982 52.987 52.037 -0.054 0.000 0.652 276 A CB -0.414 18.640 19.000 0.091 0.000 0.808 276 A HN 0.149 nan 8.150 nan 0.000 0.449 277 I N -0.759 119.626 120.570 -0.308 0.000 2.333 277 I HA -0.188 3.982 4.170 0.000 0.000 0.246 277 I C 2.309 178.206 176.117 -0.367 0.000 1.106 277 I CA 1.127 62.196 61.300 -0.386 0.000 1.411 277 I CB -0.272 37.316 38.000 -0.686 0.000 1.082 277 I HN 0.268 nan 8.210 nan 0.000 0.420 278 K N 0.981 121.104 120.400 -0.462 0.000 2.057 278 K HA -0.206 4.114 4.320 0.000 0.000 0.207 278 K C 2.174 178.549 176.600 -0.374 0.000 1.049 278 K CA 1.213 57.051 56.287 -0.747 0.000 0.931 278 K CB -0.130 31.850 32.500 -0.868 0.000 0.714 278 K HN 0.188 nan 8.250 nan 0.000 0.440 279 K N 1.076 121.347 120.400 -0.215 0.000 2.002 279 K HA -0.130 4.190 4.320 0.000 0.000 0.209 279 K C 2.209 178.767 176.600 -0.070 0.000 1.048 279 K CA 1.318 57.556 56.287 -0.081 0.000 0.930 279 K CB -0.149 32.341 32.500 -0.017 0.000 0.714 279 K HN 0.112 nan 8.250 nan 0.000 0.438 280 A N 1.097 123.835 122.820 -0.136 0.000 1.940 280 A HA -0.140 4.180 4.320 0.000 0.000 0.219 280 A C 2.297 179.658 177.584 -0.370 0.000 1.176 280 A CA 2.002 53.811 52.037 -0.381 0.000 0.631 280 A CB -0.770 17.951 19.000 -0.464 0.000 0.814 280 A HN 0.516 nan 8.150 nan 0.000 0.446 281 A N -0.957 121.742 122.820 -0.202 0.000 2.015 281 A HA -0.156 4.164 4.320 0.000 0.000 0.219 281 A C 2.012 179.605 177.584 0.016 0.000 1.163 281 A CA 1.560 53.563 52.037 -0.057 0.000 0.646 281 A CB -0.376 18.684 19.000 0.099 0.000 0.806 281 A HN 0.677 nan 8.150 nan 0.000 0.448 282 Q N -0.884 118.925 119.800 0.015 0.000 2.408 282 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 282 Q C 1.643 177.672 176.000 0.050 0.000 0.919 282 Q CA 1.035 56.875 55.803 0.062 0.000 0.932 282 Q CB 0.285 29.073 28.738 0.083 0.000 1.058 282 Q HN 0.873 nan 8.270 nan 0.000 0.517 283 T N -1.916 112.659 114.554 0.034 0.000 3.274 283 T HA -0.050 4.300 4.350 0.000 0.000 0.186 283 T C 1.472 176.256 174.700 0.140 0.000 0.799 283 T CA 0.159 62.327 62.100 0.114 0.000 1.611 283 T CB -0.862 68.146 68.868 0.233 0.000 2.155 283 T HN 0.260 nan 8.240 nan 0.000 0.427 284 Y N 0.416 120.738 120.300 0.036 0.000 2.546 284 Y HA 0.512 5.062 4.550 -0.000 0.000 0.287 284 Y C 1.786 177.707 175.900 0.036 0.000 1.158 284 Y CA -0.192 57.932 58.100 0.040 0.000 1.307 284 Y CB -0.446 38.047 38.460 0.054 0.000 1.036 284 Y HN 0.067 nan 8.280 nan 0.000 0.532 285 M N 0.629 120.081 119.600 -0.247 0.000 2.313 285 M HA 0.179 4.659 4.480 0.000 0.000 0.273 285 M C 0.289 176.539 176.300 -0.084 0.000 1.049 285 M CA -0.247 54.939 55.300 -0.190 0.000 1.004 285 M CB -0.168 32.240 32.600 -0.320 0.000 1.461 285 M HN 0.143 nan 8.290 nan 0.000 0.514 286 K N 1.039 121.413 120.400 -0.043 0.000 2.543 286 K HA 0.075 4.395 4.320 0.000 0.000 0.279 286 K C 1.244 177.846 176.600 0.004 0.000 1.001 286 K CA 1.536 57.824 56.287 0.003 0.000 1.088 286 K CB 0.197 32.712 32.500 0.026 0.000 0.863 286 K HN 0.516 nan 8.250 nan 0.000 0.488 287 G N 3.519 112.327 108.800 0.015 0.000 2.253 287 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 287 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 287 G C 0.599 175.499 174.900 0.000 0.000 0.998 287 G CA 0.290 45.396 45.100 0.009 0.000 0.621 287 G HN 0.540 nan 8.290 nan 0.000 0.524 288 I N -0.296 120.267 120.570 -0.012 0.000 3.136 288 I HA 0.445 4.615 4.170 0.000 0.000 0.262 288 I C 1.205 177.319 176.117 -0.005 0.000 1.132 288 I CA 0.435 61.721 61.300 -0.024 0.000 1.450 288 I CB -0.305 37.660 38.000 -0.057 0.000 1.315 288 I HN 0.237 nan 8.210 nan 0.000 0.460 289 L N 0.991 122.208 121.223 -0.010 0.000 2.313 289 L HA 0.699 5.039 4.340 0.000 0.000 0.283 289 L C -0.209 176.711 176.870 0.083 0.000 1.013 289 L CA -0.265 54.587 54.840 0.020 0.000 0.816 289 L CB 1.703 43.738 42.059 -0.040 0.000 1.236 289 L HN 0.131 nan 8.230 nan 0.000 0.419 290 G N 2.639 111.534 108.800 0.159 0.000 2.818 290 G HA2 0.708 4.668 3.960 0.000 0.000 0.286 290 G HA3 0.708 4.668 3.960 0.000 0.000 0.286 290 G C -1.581 173.556 174.900 0.394 0.000 1.364 290 G CA -0.528 44.717 45.100 0.241 0.000 0.938 290 G HN 0.587 nan 8.290 nan 0.000 0.490 291 F N -2.160 117.878 119.950 0.148 0.000 2.754 291 F HA 0.884 5.411 4.527 0.000 0.000 0.320 291 F C -0.751 175.134 175.800 0.142 0.000 1.156 291 F CA -1.474 56.645 58.000 0.199 0.000 0.950 291 F CB 1.790 40.962 39.000 0.287 0.000 1.388 291 F HN 0.668 nan 8.300 nan 0.000 0.485 292 T N -0.106 114.472 114.554 0.040 0.000 2.993 292 T HA 0.311 4.661 4.350 0.000 0.000 0.312 292 T C -1.010 173.692 174.700 0.004 0.000 1.115 292 T CA -0.422 61.611 62.100 -0.111 0.000 1.027 292 T CB 1.311 70.197 68.868 0.030 0.000 1.116 292 T HN 0.736 nan 8.240 nan 0.000 0.464 293 D N 2.693 123.062 120.400 -0.050 0.000 2.369 293 D HA 0.183 4.823 4.640 0.000 0.000 0.211 293 D C 0.363 176.658 176.300 -0.008 0.000 1.077 293 D CA 0.257 54.275 54.000 0.029 0.000 0.842 293 D CB 0.845 41.681 40.800 0.060 0.000 0.947 293 D HN 0.638 nan 8.370 nan 0.000 0.509 294 E N 0.739 120.912 120.200 -0.045 0.000 2.250 294 E HA 0.181 4.531 4.350 0.000 0.000 0.265 294 E C 0.029 176.604 176.600 -0.040 0.000 1.033 294 E CA -0.543 55.821 56.400 -0.060 0.000 0.888 294 E CB 1.247 30.878 29.700 -0.116 0.000 1.151 294 E HN -0.065 nan 8.360 nan 0.000 0.412 295 E N 1.963 122.134 120.200 -0.048 0.000 1.979 295 E HA 0.135 4.485 4.350 0.000 0.000 0.285 295 E C -0.290 176.266 176.600 -0.074 0.000 1.188 295 E CA 0.040 56.424 56.400 -0.026 0.000 1.214 295 E CB -0.299 29.388 29.700 -0.022 0.000 1.210 295 E HN 0.271 nan 8.360 nan 0.000 0.477 296 L N 1.025 122.184 121.223 -0.107 0.000 2.421 296 L HA 0.399 4.739 4.340 0.000 0.000 0.263 296 L C 0.633 177.361 176.870 -0.236 0.000 1.122 296 L CA -0.922 53.749 54.840 -0.282 0.000 0.804 296 L CB 0.980 42.683 42.059 -0.593 0.000 1.150 296 L HN 0.053 nan 8.230 nan 0.000 0.457 297 V N -2.126 117.575 119.914 -0.356 0.000 3.113 297 V HA 0.406 4.526 4.120 0.000 0.000 0.316 297 V C 0.974 176.781 176.094 -0.477 0.000 1.125 297 V CA -0.051 62.085 62.300 -0.273 0.000 1.026 297 V CB 1.431 33.177 31.823 -0.128 0.000 1.080 297 V HN 0.924 nan 8.190 nan 0.000 0.444 298 S N 1.573 117.080 115.700 -0.322 0.000 2.378 298 S HA -0.288 4.182 4.470 0.000 0.000 0.229 298 S C 1.969 176.469 174.600 -0.167 0.000 1.052 298 S CA 2.398 60.484 58.200 -0.189 0.000 1.084 298 S CB -1.281 61.951 63.200 0.055 0.000 0.950 298 S HN 1.956 nan 8.310 nan 0.000 0.440 299 A N 2.129 124.837 122.820 -0.186 0.000 2.032 299 A HA -0.149 4.171 4.320 0.000 0.000 0.221 299 A C 1.839 179.257 177.584 -0.277 0.000 1.165 299 A CA 1.757 53.675 52.037 -0.198 0.000 0.645 299 A CB -0.889 18.006 19.000 -0.175 0.000 0.807 299 A HN 0.649 nan 8.150 nan 0.000 0.453 300 D N -1.379 118.762 120.400 -0.430 0.000 2.371 300 D HA -0.022 4.618 4.640 0.000 0.000 0.221 300 D C 0.495 176.362 176.300 -0.722 0.000 0.986 300 D CA 0.741 54.377 54.000 -0.606 0.000 0.899 300 D CB -0.167 40.154 40.800 -0.798 0.000 0.902 300 D HN 0.582 nan 8.370 nan 0.000 0.530 301 F N 0.327 120.082 119.950 -0.325 0.000 2.678 301 F HA 0.269 4.796 4.527 -0.000 0.000 0.305 301 F C 1.130 176.820 175.800 -0.183 0.000 1.090 301 F CA -0.477 57.375 58.000 -0.246 0.000 1.272 301 F CB 0.199 39.053 39.000 -0.242 0.000 1.060 301 F HN -0.240 nan 8.300 nan 0.000 0.576 302 I N 1.776 122.290 120.570 -0.093 0.000 2.683 302 I HA -0.112 4.058 4.170 0.000 0.000 0.286 302 I C 0.349 176.307 176.117 -0.265 0.000 1.175 302 I CA 0.388 61.601 61.300 -0.145 0.000 1.429 302 I CB 0.080 37.957 38.000 -0.205 0.000 1.371 302 I HN 0.298 nan 8.210 nan 0.000 0.569 303 N N 2.610 121.040 118.700 -0.449 0.000 2.850 303 N HA -0.187 4.553 4.740 0.000 0.000 0.249 303 N C -0.293 174.842 175.510 -0.626 0.000 1.060 303 N CA 0.817 53.175 53.050 -1.154 0.000 0.825 303 N CB -1.285 36.648 38.487 -0.924 0.000 1.132 303 N HN 0.641 nan 8.380 nan 0.000 0.564 304 D N 1.107 121.416 120.400 -0.151 0.000 2.396 304 D HA 0.153 4.793 4.640 0.000 0.000 0.225 304 D C 1.149 177.610 176.300 0.268 0.000 1.121 304 D CA -0.353 53.696 54.000 0.081 0.000 0.853 304 D CB 0.085 40.966 40.800 0.136 0.000 1.043 304 D HN 0.361 nan 8.370 nan 0.000 0.500 305 N N 3.010 121.858 118.700 0.246 0.000 2.571 305 N HA -0.112 4.628 4.740 0.000 0.000 0.189 305 N C 0.073 175.603 175.510 0.034 0.000 1.154 305 N CA -0.084 52.990 53.050 0.041 0.000 0.907 305 N CB 0.259 38.516 38.487 -0.385 0.000 0.977 305 N HN 0.078 nan 8.380 nan 0.000 0.449 306 R N 0.963 121.517 120.500 0.089 0.000 2.442 306 R HA 0.146 4.486 4.340 0.000 0.000 0.291 306 R C 1.143 177.505 176.300 0.104 0.000 1.069 306 R CA -0.084 56.065 56.100 0.081 0.000 1.022 306 R CB 0.784 31.142 30.300 0.097 0.000 0.976 306 R HN 0.019 nan 8.270 nan 0.000 0.443 307 S N 0.479 116.217 115.700 0.063 0.000 2.400 307 S HA -0.124 4.346 4.470 0.000 0.000 0.232 307 S C 0.587 175.222 174.600 0.058 0.000 1.025 307 S CA 1.524 59.758 58.200 0.056 0.000 0.993 307 S CB -0.037 63.160 63.200 -0.005 0.000 0.808 307 S HN 0.640 nan 8.310 nan 0.000 0.478 308 S N -0.064 115.677 115.700 0.068 0.000 2.605 308 S HA 0.366 4.836 4.470 0.000 0.000 0.279 308 S C -1.259 173.417 174.600 0.125 0.000 1.166 308 S CA -0.730 57.516 58.200 0.075 0.000 0.975 308 S CB 1.524 64.721 63.200 -0.006 0.000 1.111 308 S HN 0.168 nan 8.310 nan 0.000 0.465 309 V N 7.377 127.388 119.914 0.162 0.000 2.304 309 V HA 0.588 4.708 4.120 0.000 0.000 0.278 309 V C -0.570 175.690 176.094 0.278 0.000 1.018 309 V CA -0.578 61.854 62.300 0.221 0.000 0.814 309 V CB 0.320 32.285 31.823 0.237 0.000 1.021 309 V HN 0.935 nan 8.190 nan 0.000 0.440 310 Y N 4.999 125.406 120.300 0.178 0.000 2.702 310 Y HA 0.212 4.762 4.550 -0.000 0.000 0.336 310 Y C 0.443 176.500 175.900 0.261 0.000 1.235 310 Y CA 0.396 58.596 58.100 0.167 0.000 1.492 310 Y CB 0.675 39.209 38.460 0.124 0.000 1.308 310 Y HN 0.783 nan 8.280 nan 0.000 0.589 311 D N 4.462 124.630 120.400 -0.387 0.000 2.443 311 D HA 0.095 4.735 4.640 0.000 0.000 0.221 311 D C 0.667 176.537 176.300 -0.717 0.000 1.097 311 D CA 0.178 54.015 54.000 -0.271 0.000 0.865 311 D CB 1.484 42.320 40.800 0.059 0.000 1.034 311 D HN 0.797 nan 8.370 nan 0.000 0.511 312 S N 3.873 119.257 115.700 -0.526 0.000 2.363 312 S HA -0.175 4.295 4.470 0.000 0.000 0.218 312 S C 1.794 176.328 174.600 -0.111 0.000 1.035 312 S CA 1.088 59.108 58.200 -0.300 0.000 1.043 312 S CB 0.126 63.363 63.200 0.061 0.000 0.986 312 S HN 0.447 nan 8.310 nan 0.000 0.423 313 K N 1.394 121.777 120.400 -0.028 0.000 2.020 313 K HA -0.102 4.218 4.320 0.000 0.000 0.212 313 K C 2.397 179.006 176.600 0.015 0.000 1.050 313 K CA 1.425 57.720 56.287 0.013 0.000 0.929 313 K CB -1.189 31.329 32.500 0.030 0.000 0.714 313 K HN 0.477 nan 8.250 nan 0.000 0.443 314 A N 1.109 123.939 122.820 0.016 0.000 1.917 314 A HA -0.199 4.121 4.320 0.000 0.000 0.219 314 A C 2.425 180.021 177.584 0.020 0.000 1.182 314 A CA 2.505 54.559 52.037 0.028 0.000 0.633 314 A CB -0.983 18.042 19.000 0.043 0.000 0.819 314 A HN 0.387 nan 8.150 nan 0.000 0.448 315 T N 0.141 114.695 114.554 -0.001 0.000 2.698 315 T HA 0.001 4.351 4.350 0.000 0.000 0.260 315 T C 1.867 176.621 174.700 0.090 0.000 1.044 315 T CA 1.291 63.436 62.100 0.075 0.000 1.149 315 T CB -0.414 68.564 68.868 0.183 0.000 0.864 315 T HN 0.357 nan 8.240 nan 0.000 0.419 316 L N 1.016 122.286 121.223 0.077 0.000 2.013 316 L HA -0.205 4.135 4.340 0.000 0.000 0.212 316 L C 2.763 179.673 176.870 0.066 0.000 1.073 316 L CA 1.567 56.451 54.840 0.073 0.000 0.753 316 L CB -0.663 41.433 42.059 0.062 0.000 0.890 316 L HN 0.354 nan 8.230 nan 0.000 0.432 317 Q N -0.402 119.431 119.800 0.055 0.000 2.436 317 Q HA -0.042 4.298 4.340 0.000 0.000 0.209 317 Q C 0.397 176.431 176.000 0.056 0.000 0.965 317 Q CA 0.543 56.377 55.803 0.051 0.000 0.910 317 Q CB 0.092 28.855 28.738 0.042 0.000 0.980 317 Q HN 0.507 nan 8.270 nan 0.000 0.491 318 N N 0.784 119.523 118.700 0.066 0.000 2.480 318 N HA 0.182 4.922 4.740 0.000 0.000 0.281 318 N C -0.998 174.569 175.510 0.094 0.000 1.381 318 N CA 0.030 53.122 53.050 0.069 0.000 0.903 318 N CB 0.561 39.082 38.487 0.056 0.000 1.274 318 N HN 0.154 nan 8.380 nan 0.000 0.505 319 N N 0.494 119.260 118.700 0.110 0.000 2.292 319 N HA 0.398 5.138 4.740 0.000 0.000 0.303 319 N C -0.334 175.251 175.510 0.126 0.000 1.140 319 N CA -0.546 52.595 53.050 0.151 0.000 0.788 319 N CB 2.425 41.042 38.487 0.217 0.000 1.361 319 N HN -0.015 nan 8.380 nan 0.000 0.489 320 L N 2.997 124.294 121.223 0.123 0.000 2.499 320 L HA 0.078 4.418 4.340 0.000 0.000 0.273 320 L C -0.686 176.240 176.870 0.094 0.000 1.195 320 L CA -0.984 53.904 54.840 0.079 0.000 0.882 320 L CB 0.402 42.485 42.059 0.040 0.000 1.133 320 L HN 0.441 nan 8.230 nan 0.000 0.483 321 P HA -0.109 nan 4.420 nan 0.000 0.214 321 P C 0.657 178.000 177.300 0.071 0.000 1.163 321 P CA 0.928 64.069 63.100 0.067 0.000 0.883 321 P CB 0.122 31.849 31.700 0.046 0.000 0.788 322 G N 0.572 109.401 108.800 0.049 0.000 2.807 322 G HA2 0.337 4.297 3.960 0.000 0.000 0.316 322 G HA3 0.337 4.297 3.960 0.000 0.000 0.316 322 G C -0.787 174.136 174.900 0.039 0.000 0.900 322 G CA 0.177 45.303 45.100 0.042 0.000 1.499 322 G HN 0.105 nan 8.290 nan 0.000 0.484 323 E N 1.117 121.369 120.200 0.086 0.000 2.354 323 E HA 0.418 4.768 4.350 0.000 0.000 0.283 323 E C 0.071 176.790 176.600 0.199 0.000 0.938 323 E CA -0.651 55.788 56.400 0.063 0.000 0.777 323 E CB 1.519 31.223 29.700 0.006 0.000 1.222 323 E HN 0.184 nan 8.360 nan 0.000 0.423 324 K N 2.416 122.873 120.400 0.096 0.000 2.477 324 K HA 0.330 4.650 4.320 0.000 0.000 0.208 324 K C 0.895 177.605 176.600 0.183 0.000 1.117 324 K CA -0.170 56.281 56.287 0.274 0.000 1.039 324 K CB 0.925 33.517 32.500 0.152 0.000 0.937 324 K HN 0.213 nan 8.250 nan 0.000 0.570 325 R N -0.582 119.706 120.500 -0.352 0.000 2.977 325 R HA 0.184 4.524 4.340 0.000 0.000 0.161 325 R C -0.058 175.658 176.300 -0.974 0.000 0.805 325 R CA 0.027 55.877 56.100 -0.416 0.000 1.044 325 R CB -0.353 29.855 30.300 -0.154 0.000 1.433 325 R HN -0.046 nan 8.270 nan 0.000 0.570 326 F N 2.742 122.080 119.950 -1.020 0.000 2.468 326 F HA 0.272 4.799 4.527 0.000 0.000 0.356 326 F C -0.604 174.581 175.800 -1.025 0.000 1.167 326 F CA -0.138 57.379 58.000 -0.805 0.000 1.135 326 F CB -0.052 38.687 39.000 -0.435 0.000 1.197 326 F HN -0.174 nan 8.300 nan 0.000 0.569 327 F N 3.972 123.596 119.950 -0.544 0.000 2.598 327 F HA 0.533 5.060 4.527 0.000 0.000 0.327 327 F C -0.324 175.353 175.800 -0.205 0.000 1.057 327 F CA -1.314 56.465 58.000 -0.368 0.000 0.957 327 F CB 1.631 40.376 39.000 -0.426 0.000 1.278 327 F HN 0.104 nan 8.300 nan 0.000 0.484 328 K N 1.015 121.559 120.400 0.239 0.000 2.427 328 K HA 0.782 5.102 4.320 0.000 0.000 0.252 328 K C -2.242 174.498 176.600 0.232 0.000 0.931 328 K CA -0.538 55.864 56.287 0.191 0.000 0.793 328 K CB 2.103 34.672 32.500 0.115 0.000 1.211 328 K HN 0.521 nan 8.250 nan 0.000 0.426 329 V N 4.284 124.315 119.914 0.195 0.000 2.482 329 V HA 0.299 4.419 4.120 0.000 0.000 0.295 329 V C -0.663 175.497 176.094 0.109 0.000 1.026 329 V CA -0.934 61.475 62.300 0.183 0.000 0.856 329 V CB 1.737 33.621 31.823 0.101 0.000 1.001 329 V HN 0.556 nan 8.190 nan 0.000 0.424 330 V N 3.787 123.760 119.914 0.098 0.000 2.439 330 V HA 0.715 4.835 4.120 0.000 0.000 0.282 330 V C 0.212 176.275 176.094 -0.052 0.000 1.039 330 V CA 0.002 62.267 62.300 -0.059 0.000 0.913 330 V CB 1.724 33.461 31.823 -0.143 0.000 0.983 330 V HN 0.877 nan 8.190 nan 0.000 0.460 331 S N 3.901 119.503 115.700 -0.163 0.000 2.572 331 S HA 0.652 5.122 4.470 0.000 0.000 0.274 331 S C -1.499 172.986 174.600 -0.191 0.000 1.150 331 S CA -0.636 57.517 58.200 -0.078 0.000 0.944 331 S CB 0.820 64.055 63.200 0.058 0.000 1.071 331 S HN 0.535 nan 8.310 nan 0.000 0.479 332 W N 3.257 124.437 121.300 -0.199 0.000 2.481 332 W HA 0.751 5.411 4.660 0.000 0.000 0.369 332 W C -0.572 175.900 176.519 -0.078 0.000 1.235 332 W CA -0.362 56.767 57.345 -0.361 0.000 1.344 332 W CB 0.606 29.282 29.460 -1.307 0.000 1.360 332 W HN 0.687 nan 8.180 nan 0.000 0.658 333 Y N -1.375 118.920 120.300 -0.008 0.000 2.521 333 Y HA 0.248 4.798 4.550 -0.000 0.000 0.326 333 Y C -1.394 174.552 175.900 0.076 0.000 1.176 333 Y CA -2.016 56.105 58.100 0.034 0.000 1.079 333 Y CB 0.439 38.929 38.460 0.050 0.000 1.341 333 Y HN 0.351 nan 8.280 nan 0.000 0.456 334 D N 3.630 124.139 120.400 0.183 0.000 2.393 334 D HA 0.078 4.718 4.640 0.000 0.000 0.232 334 D C 0.644 177.077 176.300 0.221 0.000 1.192 334 D CA -0.033 54.049 54.000 0.137 0.000 0.882 334 D CB 0.631 41.565 40.800 0.223 0.000 1.038 334 D HN 0.805 nan 8.370 nan 0.000 0.499 335 N N 3.320 122.066 118.700 0.076 0.000 2.430 335 N HA -0.201 4.539 4.740 0.000 0.000 0.186 335 N C 0.665 176.329 175.510 0.258 0.000 1.032 335 N CA 1.030 54.206 53.050 0.211 0.000 0.893 335 N CB 0.113 38.633 38.487 0.055 0.000 0.957 335 N HN 0.583 nan 8.380 nan 0.000 0.442 336 E N -0.861 119.510 120.200 0.284 0.000 2.244 336 E HA 0.035 4.385 4.350 0.000 0.000 0.196 336 E C 1.490 178.292 176.600 0.336 0.000 0.939 336 E CA -0.236 56.346 56.400 0.303 0.000 0.884 336 E CB -0.074 29.832 29.700 0.344 0.000 0.850 336 E HN 0.326 nan 8.360 nan 0.000 0.481 337 W N 1.792 123.161 121.300 0.114 0.000 2.418 337 W HA -0.056 4.604 4.660 0.000 0.000 0.319 337 W C 2.318 178.946 176.519 0.182 0.000 1.183 337 W CA 1.632 59.025 57.345 0.080 0.000 1.327 337 W CB -0.139 29.326 29.460 0.008 0.000 1.163 337 W HN 0.060 nan 8.180 nan 0.000 0.479 338 A N 0.107 123.137 122.820 0.350 0.000 1.859 338 A HA -0.341 3.979 4.320 0.000 0.000 0.217 338 A C 1.832 179.520 177.584 0.173 0.000 1.198 338 A CA 2.117 54.275 52.037 0.201 0.000 0.629 338 A CB -1.965 17.184 19.000 0.248 0.000 0.830 338 A HN 0.545 nan 8.150 nan 0.000 0.446 339 Y N 1.332 121.709 120.300 0.128 0.000 2.139 339 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 339 Y C 2.814 178.733 175.900 0.031 0.000 1.179 339 Y CA 2.022 60.170 58.100 0.079 0.000 1.161 339 Y CB -0.423 38.103 38.460 0.110 0.000 0.970 339 Y HN 0.309 nan 8.280 nan 0.000 0.511 340 S N -0.780 114.982 115.700 0.104 0.000 2.368 340 S HA -0.213 4.257 4.470 0.000 0.000 0.225 340 S C 1.749 176.222 174.600 -0.211 0.000 1.030 340 S CA 1.372 59.531 58.200 -0.068 0.000 0.999 340 S CB -0.543 62.609 63.200 -0.080 0.000 0.844 340 S HN 0.640 nan 8.310 nan 0.000 0.459 341 H N 0.564 119.459 119.070 -0.292 0.000 2.457 341 H HA 0.088 4.644 4.556 0.000 0.000 0.294 341 H C 2.120 177.304 175.328 -0.239 0.000 1.064 341 H CA 0.755 56.629 56.048 -0.289 0.000 1.330 341 H CB 0.142 29.727 29.762 -0.295 0.000 1.395 341 H HN 0.146 nan 8.280 nan 0.000 0.541 342 R N 0.540 120.952 120.500 -0.147 0.000 2.115 342 R HA -0.052 4.288 4.340 0.000 0.000 0.226 342 R C 2.410 178.537 176.300 -0.287 0.000 1.100 342 R CA 0.341 56.309 56.100 -0.220 0.000 0.980 342 R CB -0.792 29.350 30.300 -0.263 0.000 0.875 342 R HN 0.169 nan 8.270 nan 0.000 0.445 343 V N 0.642 120.341 119.914 -0.359 0.000 2.343 343 V HA -0.187 3.933 4.120 0.000 0.000 0.247 343 V C 2.504 178.464 176.094 -0.223 0.000 1.051 343 V CA 1.434 63.553 62.300 -0.302 0.000 1.036 343 V CB -0.364 31.297 31.823 -0.270 0.000 0.654 343 V HN 0.013 nan 8.190 nan 0.000 0.451 344 V N 0.063 119.844 119.914 -0.223 0.000 2.343 344 V HA -0.253 3.867 4.120 0.000 0.000 0.247 344 V C 2.277 178.264 176.094 -0.177 0.000 1.051 344 V CA 2.147 64.324 62.300 -0.205 0.000 1.036 344 V CB -0.658 31.018 31.823 -0.245 0.000 0.654 344 V HN 0.579 nan 8.190 nan 0.000 0.451 345 D N -0.184 120.118 120.400 -0.163 0.000 2.092 345 D HA -0.169 4.471 4.640 0.000 0.000 0.193 345 D C 1.990 178.217 176.300 -0.122 0.000 0.994 345 D CA 1.289 55.213 54.000 -0.126 0.000 0.828 345 D CB -0.376 40.349 40.800 -0.126 0.000 0.963 345 D HN 0.331 nan 8.370 nan 0.000 0.450 346 L N 0.735 121.858 121.223 -0.166 0.000 2.012 346 L HA -0.174 4.166 4.340 0.000 0.000 0.210 346 L C 2.301 179.076 176.870 -0.158 0.000 1.073 346 L CA 1.335 56.075 54.840 -0.166 0.000 0.748 346 L CB -0.484 41.453 42.059 -0.205 0.000 0.891 346 L HN -0.117 nan 8.230 nan 0.000 0.431 347 V N 0.037 119.829 119.914 -0.202 0.000 2.220 347 V HA -0.353 3.767 4.120 0.000 0.000 0.246 347 V C 2.683 178.581 176.094 -0.327 0.000 1.049 347 V CA 2.398 64.520 62.300 -0.295 0.000 1.003 347 V CB -0.680 30.975 31.823 -0.280 0.000 0.634 347 V HN 0.475 nan 8.190 nan 0.000 0.444 348 R N -1.160 119.206 120.500 -0.224 0.000 2.117 348 R HA -0.247 4.093 4.340 0.000 0.000 0.243 348 R C 2.298 178.534 176.300 -0.107 0.000 1.143 348 R CA 2.319 58.313 56.100 -0.175 0.000 0.968 348 R CB -0.615 29.616 30.300 -0.115 0.000 0.863 348 R HN 0.703 nan 8.270 nan 0.000 0.444 349 Y N 0.903 121.095 120.300 -0.180 0.000 2.184 349 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 349 Y C 2.223 178.055 175.900 -0.113 0.000 1.129 349 Y CA 1.442 59.470 58.100 -0.121 0.000 1.144 349 Y CB -0.084 38.310 38.460 -0.110 0.000 0.995 349 Y HN -0.105 nan 8.280 nan 0.000 0.513 350 M N -0.068 119.468 119.600 -0.106 0.000 2.149 350 M HA -0.228 4.252 4.480 0.000 0.000 0.261 350 M C 2.391 178.629 176.300 -0.103 0.000 1.064 350 M CA 1.714 56.880 55.300 -0.223 0.000 1.102 350 M CB -0.454 31.928 32.600 -0.364 0.000 1.369 350 M HN 0.484 nan 8.290 nan 0.000 0.408 351 A N 0.122 122.792 122.820 -0.249 0.000 1.969 351 A HA 0.022 4.342 4.320 0.000 0.000 0.218 351 A C 2.328 179.860 177.584 -0.087 0.000 1.169 351 A CA 1.666 53.594 52.037 -0.180 0.000 0.635 351 A CB -0.704 18.095 19.000 -0.336 0.000 0.810 351 A HN 0.493 nan 8.150 nan 0.000 0.445 352 A N 0.010 122.739 122.820 -0.152 0.000 1.873 352 A HA -0.096 4.224 4.320 0.000 0.000 0.215 352 A C 2.044 179.547 177.584 -0.135 0.000 1.186 352 A CA 1.538 53.489 52.037 -0.144 0.000 0.616 352 A CB -0.319 18.569 19.000 -0.186 0.000 0.823 352 A HN 0.336 nan 8.150 nan 0.000 0.442 353 K N -0.022 120.262 120.400 -0.193 0.000 2.283 353 K HA -0.104 4.216 4.320 0.000 0.000 0.202 353 K C 0.925 177.513 176.600 -0.021 0.000 1.048 353 K CA 1.280 57.497 56.287 -0.117 0.000 0.948 353 K CB -0.338 32.109 32.500 -0.090 0.000 0.742 353 K HN 0.404 nan 8.250 nan 0.000 0.458 354 D N 0.582 121.011 120.400 0.048 0.000 2.277 354 D HA -0.012 4.628 4.640 0.000 0.000 0.208 354 D C 1.624 177.950 176.300 0.043 0.000 0.962 354 D CA 0.659 54.709 54.000 0.084 0.000 0.865 354 D CB 0.139 41.063 40.800 0.207 0.000 0.939 354 D HN 0.147 nan 8.370 nan 0.000 0.510 355 A N 0.455 123.286 122.820 0.018 0.000 1.970 355 A HA 0.210 4.530 4.320 0.000 0.000 0.216 355 A C 2.169 179.749 177.584 -0.008 0.000 1.170 355 A CA 1.385 53.426 52.037 0.007 0.000 0.645 355 A CB -0.364 18.633 19.000 -0.005 0.000 0.816 355 A HN 0.195 nan 8.150 nan 0.000 0.447 356 A N -0.521 122.285 122.820 -0.023 0.000 1.832 356 A HA 0.087 4.407 4.320 0.000 0.000 0.214 356 A C 2.240 179.810 177.584 -0.025 0.000 1.200 356 A CA 1.984 54.005 52.037 -0.028 0.000 0.610 356 A CB -0.718 18.257 19.000 -0.042 0.000 0.842 356 A HN 0.438 nan 8.150 nan 0.000 0.444 357 S N -1.686 113.995 115.700 -0.032 0.000 3.224 357 S HA 0.463 4.933 4.470 0.000 0.000 0.171 357 S C 0.708 175.298 174.600 -0.016 0.000 0.846 357 S CA 0.217 58.397 58.200 -0.033 0.000 1.328 357 S CB -0.024 63.139 63.200 -0.061 0.000 0.614 357 S HN 0.969 nan 8.310 nan 0.000 0.578 358 S N 0.000 115.688 115.700 -0.020 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.205 58.200 0.008 0.000 1.107 358 S CB 0.000 63.213 63.200 0.021 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517