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 1chu_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTLPEHSCDV LIIGSGAAGL SLALRLADQH QVIVLSKGPV TEXXXXXXXX DATA SEQUENCE XXXXXFDETD SIDSHVEDTL IAGAGICDRH AVEFVASNAR SCVQWLIDQG DATA SEQUENCE VLXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX TTLVSKALNH DATA SEQUENCE PNIRVLERTN AVDLIVSDKI GLPGTRRVVG AWVWNRNKET VETCHAKAVV DATA SEQUENCE LATGGASKVY QYTTNPDISS GDGIAMAWRA GCRVANLEFN QFHPTALYHP DATA SEQUENCE QARNFLLTEA LRGEGAYLKR PDGTRFMPDF DERGELAPRD IVARAIDHEM DATA SEQUENCE KRLGADCMFL DISHKPADFI RQHFPMIYEK LLGLGIDLTQ EPVPIVPAAH DATA SEQUENCE YTCGGVMVDD HGRTDVEGLY AIGEVSYTGL HGANRMASNS LLECLVYGWS DATA SEQUENCE AAEDITRRMX XXHDISTLPP WDESRVENPD ERVVIQHNWH ELRLFMWDYV DATA SEQUENCE GIVRTTKRLE RALRRITMLQ QEIDEYYAHF RVSNNLLELR NLVQVAELIV DATA SEQUENCE RCAMMRKESR GLHFTLDYPE LLTHSGPSIL SP 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.550 175.510 0.066 0.000 1.280 2 N CA 0.000 53.096 53.050 0.077 0.000 0.885 2 N CB 0.000 38.524 38.487 0.061 0.000 1.341 3 T N 0.604 115.208 114.554 0.083 0.000 2.888 3 T HA 0.515 4.866 4.350 0.002 0.000 0.288 3 T C 0.448 175.183 174.700 0.057 0.000 1.063 3 T CA -0.720 61.420 62.100 0.067 0.000 1.010 3 T CB 1.557 70.475 68.868 0.083 0.000 1.214 3 T HN 0.195 nan 8.240 nan 0.000 0.533 4 L N 3.153 124.400 121.223 0.039 0.000 2.410 4 L HA 0.295 4.636 4.340 0.002 0.000 0.273 4 L C -1.804 175.089 176.870 0.039 0.000 1.152 4 L CA -1.643 53.211 54.840 0.024 0.000 0.855 4 L CB 0.005 42.068 42.059 0.008 0.000 1.129 4 L HN 0.383 nan 8.230 nan 0.000 0.463 5 P HA 0.131 nan 4.420 nan 0.000 0.280 5 P C -0.248 177.058 177.300 0.010 0.000 1.244 5 P CA -0.440 62.702 63.100 0.070 0.000 0.784 5 P CB 1.178 32.945 31.700 0.112 0.000 0.913 6 E N 0.778 120.962 120.200 -0.026 0.000 2.209 6 E HA -0.143 4.209 4.350 0.002 0.000 0.196 6 E C 0.464 176.770 176.600 -0.490 0.000 0.993 6 E CA 1.611 57.871 56.400 -0.234 0.000 0.819 6 E CB -0.306 29.238 29.700 -0.259 0.000 0.745 6 E HN 0.571 nan 8.360 nan 0.000 0.477 7 H N -1.648 117.459 119.070 0.062 0.000 2.895 7 H HA 0.564 5.121 4.556 0.002 0.000 0.373 7 H C -0.679 174.691 175.328 0.069 0.000 1.174 7 H CA -0.625 55.454 56.048 0.052 0.000 1.144 7 H CB 2.047 31.832 29.762 0.040 0.000 1.793 7 H HN 0.042 nan 8.280 nan 0.000 0.551 8 S N 0.626 116.433 115.700 0.178 0.000 2.535 8 S HA 0.693 5.164 4.470 0.002 0.000 0.272 8 S C -0.264 174.416 174.600 0.133 0.000 1.149 8 S CA -0.632 57.670 58.200 0.171 0.000 0.888 8 S CB 1.096 64.398 63.200 0.170 0.000 1.110 8 S HN 1.010 nan 8.310 nan 0.000 0.463 9 C N 0.214 119.583 119.300 0.114 0.000 3.292 9 C HA 0.712 5.174 4.460 0.002 0.000 0.369 9 C C 0.442 175.467 174.990 0.059 0.000 1.664 9 C CA -0.531 58.531 59.018 0.074 0.000 1.204 9 C CB 0.372 28.138 27.740 0.044 0.000 1.978 9 C HN 0.807 nan 8.230 nan 0.000 0.435 10 D N 0.259 120.683 120.400 0.040 0.000 2.202 10 D HA 0.141 4.783 4.640 0.002 0.000 0.214 10 D C 0.276 176.542 176.300 -0.057 0.000 0.967 10 D CA 1.574 55.582 54.000 0.014 0.000 0.871 10 D CB 0.226 41.057 40.800 0.053 0.000 1.020 10 D HN 0.454 nan 8.370 nan 0.000 0.474 11 V N 2.135 122.008 119.914 -0.067 0.000 2.444 11 V HA 0.244 4.365 4.120 0.002 0.000 0.294 11 V C -0.513 175.536 176.094 -0.075 0.000 1.022 11 V CA -0.899 61.337 62.300 -0.107 0.000 0.850 11 V CB 2.225 33.949 31.823 -0.164 0.000 0.992 11 V HN -0.026 nan 8.190 nan 0.000 0.426 12 L N 7.062 128.240 121.223 -0.075 0.000 2.260 12 L HA 0.575 4.916 4.340 0.002 0.000 0.289 12 L C -0.414 176.424 176.870 -0.053 0.000 1.057 12 L CA 0.426 55.229 54.840 -0.061 0.000 0.811 12 L CB 0.492 42.511 42.059 -0.066 0.000 1.184 12 L HN 0.535 nan 8.230 nan 0.000 0.429 13 I N 6.825 127.368 120.570 -0.046 0.000 2.330 13 I HA 0.308 4.479 4.170 0.002 0.000 0.289 13 I C -0.359 175.746 176.117 -0.020 0.000 1.001 13 I CA -0.395 60.885 61.300 -0.034 0.000 1.193 13 I CB 1.172 39.150 38.000 -0.036 0.000 1.345 13 I HN 0.499 nan 8.210 nan 0.000 0.461 14 I N 6.508 127.074 120.570 -0.007 0.000 2.291 14 I HA 0.563 4.734 4.170 0.002 0.000 0.290 14 I C 0.687 176.810 176.117 0.011 0.000 1.050 14 I CA -0.049 61.252 61.300 0.001 0.000 1.245 14 I CB 0.589 38.595 38.000 0.010 0.000 1.405 14 I HN 0.834 nan 8.210 nan 0.000 0.478 15 G N 4.142 112.948 108.800 0.011 0.000 2.484 15 G HA2 0.012 3.973 3.960 0.002 0.000 0.685 15 G HA3 0.012 3.973 3.960 0.002 0.000 0.685 15 G C -0.358 174.553 174.900 0.019 0.000 1.294 15 G CA -0.312 44.799 45.100 0.019 0.000 0.879 15 G HN 0.712 nan 8.290 nan 0.000 0.646 16 S N -0.348 115.368 115.700 0.026 0.000 2.828 16 S HA 0.659 5.130 4.470 0.002 0.000 0.240 16 S C 0.787 175.412 174.600 0.042 0.000 0.912 16 S CA 0.708 58.927 58.200 0.031 0.000 1.100 16 S CB 0.455 63.670 63.200 0.026 0.000 1.271 16 S HN 2.052 nan 8.310 nan 0.000 0.476 17 G N 0.957 109.785 108.800 0.047 0.000 2.606 17 G HA2 0.662 4.623 3.960 0.002 0.000 0.262 17 G HA3 0.662 4.623 3.960 0.002 0.000 0.262 17 G C 1.121 176.061 174.900 0.067 0.000 1.394 17 G CA -0.316 44.819 45.100 0.059 0.000 1.044 17 G HN 0.608 nan 8.290 nan 0.000 0.553 18 A N -0.671 122.196 122.820 0.078 0.000 1.917 18 A HA 0.039 4.361 4.320 0.002 0.000 0.219 18 A C 2.708 180.337 177.584 0.075 0.000 1.182 18 A CA 3.024 55.115 52.037 0.090 0.000 0.633 18 A CB -1.040 18.018 19.000 0.097 0.000 0.819 18 A HN 1.286 nan 8.150 nan 0.000 0.448 19 A N -0.774 122.087 122.820 0.068 0.000 1.841 19 A HA 0.161 4.483 4.320 0.002 0.000 0.214 19 A C 2.477 180.080 177.584 0.031 0.000 1.195 19 A CA 1.975 54.044 52.037 0.054 0.000 0.611 19 A CB -1.459 17.581 19.000 0.067 0.000 0.835 19 A HN 0.783 nan 8.150 nan 0.000 0.443 20 G N -0.414 108.406 108.800 0.033 0.000 2.408 20 G HA2 -0.083 3.878 3.960 0.002 0.000 0.217 20 G HA3 -0.083 3.878 3.960 0.002 0.000 0.217 20 G C 1.532 176.443 174.900 0.018 0.000 1.150 20 G CA 0.976 46.086 45.100 0.016 0.000 0.776 20 G HN 0.413 nan 8.290 nan 0.000 0.542 21 L N 1.497 122.745 121.223 0.042 0.000 2.156 21 L HA -0.032 4.310 4.340 0.002 0.000 0.208 21 L C 3.241 180.165 176.870 0.091 0.000 1.095 21 L CA 1.287 56.165 54.840 0.063 0.000 0.770 21 L CB -0.365 41.744 42.059 0.083 0.000 0.914 21 L HN 0.426 nan 8.230 nan 0.000 0.439 22 S N 0.460 116.205 115.700 0.076 0.000 2.387 22 S HA -0.186 4.285 4.470 0.002 0.000 0.226 22 S C 1.971 176.489 174.600 -0.136 0.000 1.026 22 S CA 0.884 59.091 58.200 0.012 0.000 0.972 22 S CB -0.589 62.563 63.200 -0.080 0.000 0.814 22 S HN 0.317 nan 8.310 nan 0.000 0.477 23 L N 2.317 123.482 121.223 -0.097 0.000 1.970 23 L HA 0.068 4.409 4.340 0.002 0.000 0.212 23 L C 2.772 179.600 176.870 -0.070 0.000 1.071 23 L CA 2.076 56.852 54.840 -0.107 0.000 0.751 23 L CB -1.238 40.764 42.059 -0.095 0.000 0.889 23 L HN 0.353 nan 8.230 nan 0.000 0.432 24 A N -0.341 122.458 122.820 -0.037 0.000 1.892 24 A HA -0.230 4.091 4.320 0.002 0.000 0.218 24 A C 2.264 179.831 177.584 -0.028 0.000 1.188 24 A CA 2.330 54.345 52.037 -0.036 0.000 0.631 24 A CB -1.164 17.824 19.000 -0.020 0.000 0.822 24 A HN 0.552 nan 8.150 nan 0.000 0.447 25 L N -1.558 119.697 121.223 0.053 0.000 2.275 25 L HA -0.111 4.231 4.340 0.002 0.000 0.215 25 L C 2.736 179.709 176.870 0.171 0.000 1.119 25 L CA 1.024 55.938 54.840 0.124 0.000 0.790 25 L CB -0.280 41.975 42.059 0.326 0.000 0.919 25 L HN 0.335 nan 8.230 nan 0.000 0.443 26 R N -0.598 119.964 120.500 0.103 0.000 2.161 26 R HA 0.030 4.371 4.340 0.002 0.000 0.213 26 R C 2.002 178.349 176.300 0.078 0.000 1.055 26 R CA 0.750 56.910 56.100 0.101 0.000 0.996 26 R CB 0.054 30.312 30.300 -0.070 0.000 0.901 26 R HN 0.300 nan 8.270 nan 0.000 0.456 27 L N -0.499 120.745 121.223 0.034 0.000 2.416 27 L HA 0.165 4.507 4.340 0.002 0.000 0.216 27 L C 2.296 179.247 176.870 0.135 0.000 1.098 27 L CA 0.168 55.077 54.840 0.114 0.000 0.840 27 L CB -0.135 41.916 42.059 -0.013 0.000 0.981 27 L HN 0.172 nan 8.230 nan 0.000 0.462 28 A N 0.300 123.092 122.820 -0.046 0.000 1.933 28 A HA -0.232 4.089 4.320 0.002 0.000 0.218 28 A C 1.778 179.322 177.584 -0.067 0.000 1.175 28 A CA 1.938 53.836 52.037 -0.232 0.000 0.628 28 A CB -0.401 18.083 19.000 -0.859 0.000 0.814 28 A HN 0.324 nan 8.150 nan 0.000 0.444 29 D N -0.365 120.075 120.400 0.067 0.000 2.218 29 D HA -0.123 4.518 4.640 0.002 0.000 0.204 29 D C 1.747 178.057 176.300 0.017 0.000 0.976 29 D CA 1.462 55.550 54.000 0.148 0.000 0.853 29 D CB -0.224 40.666 40.800 0.149 0.000 0.939 29 D HN 0.718 nan 8.370 nan 0.000 0.481 30 Q N -0.971 118.767 119.800 -0.103 0.000 2.217 30 Q HA 0.148 4.489 4.340 0.002 0.000 0.217 30 Q C 0.090 175.760 176.000 -0.550 0.000 0.844 30 Q CA 0.146 55.744 55.803 -0.342 0.000 0.957 30 Q CB 1.047 29.471 28.738 -0.524 0.000 1.127 30 Q HN 0.349 nan 8.270 nan 0.000 0.503 31 H N -0.447 118.622 119.070 -0.002 0.000 2.977 31 H HA 0.325 4.882 4.556 0.002 0.000 0.350 31 H C -0.680 174.643 175.328 -0.008 0.000 1.238 31 H CA -0.858 55.183 56.048 -0.011 0.000 1.124 31 H CB 1.153 30.894 29.762 -0.035 0.000 1.866 31 H HN -0.113 nan 8.280 nan 0.000 0.550 32 Q N 1.816 121.700 119.800 0.140 0.000 2.368 32 Q HA 0.326 4.667 4.340 0.002 0.000 0.256 32 Q C -0.465 175.566 176.000 0.052 0.000 0.980 32 Q CA -0.492 55.359 55.803 0.081 0.000 0.887 32 Q CB 1.948 30.730 28.738 0.073 0.000 1.221 32 Q HN 0.262 nan 8.270 nan 0.000 0.458 33 V N 4.619 124.548 119.914 0.026 0.000 2.472 33 V HA 0.493 4.614 4.120 0.002 0.000 0.290 33 V C 0.265 176.357 176.094 -0.004 0.000 1.037 33 V CA -0.604 61.692 62.300 -0.007 0.000 0.908 33 V CB 1.740 33.542 31.823 -0.035 0.000 0.985 33 V HN 0.598 nan 8.190 nan 0.000 0.454 34 I N 4.451 125.011 120.570 -0.016 0.000 2.362 34 I HA 0.402 4.574 4.170 0.002 0.000 0.289 34 I C -0.548 175.547 176.117 -0.036 0.000 0.994 34 I CA -0.704 60.582 61.300 -0.024 0.000 1.158 34 I CB 1.991 39.972 38.000 -0.032 0.000 1.315 34 I HN 0.268 nan 8.210 nan 0.000 0.451 35 V N 7.331 127.226 119.914 -0.031 0.000 2.383 35 V HA 0.263 4.385 4.120 0.002 0.000 0.275 35 V C -0.101 175.970 176.094 -0.037 0.000 1.036 35 V CA -0.597 61.688 62.300 -0.026 0.000 0.889 35 V CB 1.580 33.397 31.823 -0.010 0.000 0.985 35 V HN 0.356 nan 8.190 nan 0.000 0.459 36 L N 4.772 125.974 121.223 -0.035 0.000 2.260 36 L HA 0.435 4.776 4.340 0.002 0.000 0.289 36 L C 0.401 177.260 176.870 -0.018 0.000 1.057 36 L CA 0.772 55.589 54.840 -0.038 0.000 0.811 36 L CB 1.343 43.382 42.059 -0.033 0.000 1.184 36 L HN 0.674 nan 8.230 nan 0.000 0.429 37 S N 3.121 118.809 115.700 -0.020 0.000 2.449 37 S HA 0.295 4.766 4.470 0.002 0.000 0.310 37 S C 1.024 175.622 174.600 -0.004 0.000 1.096 37 S CA -0.650 57.546 58.200 -0.006 0.000 1.095 37 S CB 0.919 64.115 63.200 -0.007 0.000 1.007 37 S HN 0.746 nan 8.310 nan 0.000 0.474 38 K N 3.626 124.032 120.400 0.011 0.000 2.002 38 K HA 0.014 4.336 4.320 0.002 0.000 0.209 38 K C 1.038 177.643 176.600 0.009 0.000 1.048 38 K CA 1.513 57.811 56.287 0.018 0.000 0.930 38 K CB -0.484 32.036 32.500 0.034 0.000 0.714 38 K HN 0.700 nan 8.250 nan 0.000 0.438 39 G N 0.153 108.959 108.800 0.010 0.000 3.099 39 G HA2 0.350 4.311 3.960 0.002 0.000 0.151 39 G HA3 0.350 4.311 3.960 0.002 0.000 0.151 39 G C -2.647 172.251 174.900 -0.005 0.000 1.265 39 G CA -0.989 44.111 45.100 0.001 0.000 0.981 39 G HN 0.064 nan 8.290 nan 0.000 0.601 40 P HA 0.125 nan 4.420 nan 0.000 0.267 40 P C 0.888 178.194 177.300 0.009 0.000 1.205 40 P CA -0.212 62.888 63.100 0.001 0.000 0.765 40 P CB 1.509 33.212 31.700 0.004 0.000 0.828 41 V N 3.362 123.281 119.914 0.008 0.000 2.759 41 V HA -0.169 3.952 4.120 0.002 0.000 0.256 41 V C 1.754 177.861 176.094 0.022 0.000 1.080 41 V CA 2.784 65.093 62.300 0.016 0.000 1.101 41 V CB -1.172 30.660 31.823 0.015 0.000 0.698 41 V HN 0.727 nan 8.190 nan 0.000 0.477 42 T N -3.033 111.533 114.554 0.020 0.000 3.081 42 T HA 0.115 4.467 4.350 0.002 0.000 0.255 42 T C 0.761 175.477 174.700 0.027 0.000 1.113 42 T CA 0.177 62.291 62.100 0.024 0.000 1.082 42 T CB 0.161 69.041 68.868 0.020 0.000 0.939 42 T HN 0.453 nan 8.240 nan 0.000 0.506 58 D N 0.148 120.571 120.400 0.038 0.000 2.144 58 D HA 0.032 4.673 4.640 0.002 0.000 0.207 58 D C 0.968 177.275 176.300 0.011 0.000 0.970 58 D CA 1.211 55.224 54.000 0.021 0.000 0.853 58 D CB 0.239 41.039 40.800 0.001 0.000 1.007 58 D HN 0.103 nan 8.370 nan 0.000 0.469 59 E N 0.270 120.467 120.200 -0.005 0.000 2.318 59 E HA 0.186 4.537 4.350 0.002 0.000 0.265 59 E C 1.071 177.675 176.600 0.008 0.000 1.069 59 E CA -0.086 56.312 56.400 -0.003 0.000 0.893 59 E CB 1.021 30.714 29.700 -0.013 0.000 1.076 59 E HN -0.107 nan 8.360 nan 0.000 0.414 60 T N 1.502 116.062 114.554 0.010 0.000 2.720 60 T HA -0.137 4.214 4.350 0.002 0.000 0.268 60 T C 0.858 175.569 174.700 0.018 0.000 1.037 60 T CA 1.458 63.569 62.100 0.019 0.000 1.144 60 T CB -0.096 68.780 68.868 0.013 0.000 0.864 60 T HN 0.387 nan 8.240 nan 0.000 0.444 61 D N 1.025 121.428 120.400 0.005 0.000 2.149 61 D HA -0.071 4.571 4.640 0.002 0.000 0.198 61 D C 2.340 178.640 176.300 0.000 0.000 0.990 61 D CA 0.915 54.917 54.000 0.003 0.000 0.839 61 D CB -0.395 40.401 40.800 -0.005 0.000 0.948 61 D HN 0.262 nan 8.370 nan 0.000 0.460 62 S N 0.383 116.073 115.700 -0.017 0.000 2.368 62 S HA -0.079 4.392 4.470 0.002 0.000 0.225 62 S C 2.191 176.786 174.600 -0.009 0.000 1.030 62 S CA 0.363 58.530 58.200 -0.056 0.000 0.999 62 S CB -0.148 62.977 63.200 -0.125 0.000 0.844 62 S HN 0.233 nan 8.310 nan 0.000 0.459 63 I N 1.369 121.985 120.570 0.077 0.000 2.264 63 I HA -0.215 3.957 4.170 0.002 0.000 0.248 63 I C 2.273 178.489 176.117 0.165 0.000 1.111 63 I CA 1.209 62.626 61.300 0.195 0.000 1.382 63 I CB -0.306 37.794 38.000 0.166 0.000 1.060 63 I HN 0.264 nan 8.210 nan 0.000 0.418 64 D N 0.288 120.741 120.400 0.088 0.000 2.117 64 D HA -0.127 4.514 4.640 0.002 0.000 0.198 64 D C 2.327 178.660 176.300 0.056 0.000 0.982 64 D CA 1.253 55.292 54.000 0.065 0.000 0.828 64 D CB 0.199 41.022 40.800 0.038 0.000 0.967 64 D HN 0.211 nan 8.370 nan 0.000 0.464 65 S N -0.712 115.014 115.700 0.043 0.000 2.368 65 S HA -0.164 4.307 4.470 0.002 0.000 0.225 65 S C 1.807 176.427 174.600 0.033 0.000 1.030 65 S CA 0.618 58.832 58.200 0.022 0.000 0.999 65 S CB -0.278 62.920 63.200 -0.002 0.000 0.844 65 S HN 0.424 nan 8.310 nan 0.000 0.459 66 H N 0.879 119.947 119.070 -0.004 0.000 2.321 66 H HA -0.055 4.503 4.556 0.002 0.000 0.300 66 H C 2.066 177.429 175.328 0.057 0.000 1.087 66 H CA 1.774 57.842 56.048 0.033 0.000 1.319 66 H CB -0.204 29.641 29.762 0.138 0.000 1.379 66 H HN 0.207 nan 8.280 nan 0.000 0.501 67 V N 1.268 121.245 119.914 0.105 0.000 2.343 67 V HA -0.215 3.906 4.120 0.002 0.000 0.247 67 V C 2.371 178.453 176.094 -0.019 0.000 1.051 67 V CA 1.952 64.280 62.300 0.046 0.000 1.036 67 V CB -0.422 31.446 31.823 0.075 0.000 0.654 67 V HN 0.439 nan 8.190 nan 0.000 0.451 68 E N -0.097 120.094 120.200 -0.015 0.000 2.015 68 E HA -0.211 4.141 4.350 0.002 0.000 0.191 68 E C 2.050 178.621 176.600 -0.050 0.000 0.991 68 E CA 1.428 57.815 56.400 -0.021 0.000 0.802 68 E CB -0.241 29.454 29.700 -0.009 0.000 0.759 68 E HN 0.574 nan 8.360 nan 0.000 0.447 69 D N 0.207 120.561 120.400 -0.078 0.000 2.158 69 D HA -0.137 4.504 4.640 0.002 0.000 0.197 69 D C 1.951 178.177 176.300 -0.123 0.000 0.995 69 D CA 1.345 55.286 54.000 -0.098 0.000 0.846 69 D CB -0.479 40.251 40.800 -0.117 0.000 0.941 69 D HN 0.127 nan 8.370 nan 0.000 0.456 70 T N 1.092 115.535 114.554 -0.186 0.000 2.777 70 T HA -0.063 4.288 4.350 0.002 0.000 0.266 70 T C 2.264 176.926 174.700 -0.064 0.000 1.040 70 T CA 0.587 62.602 62.100 -0.142 0.000 1.141 70 T CB -0.253 68.516 68.868 -0.165 0.000 0.868 70 T HN 0.135 nan 8.240 nan 0.000 0.444 71 L N 0.268 121.464 121.223 -0.046 0.000 2.083 71 L HA -0.037 4.305 4.340 0.002 0.000 0.209 71 L C 2.429 179.288 176.870 -0.019 0.000 1.083 71 L CA 1.133 55.960 54.840 -0.020 0.000 0.752 71 L CB -0.739 41.317 42.059 -0.005 0.000 0.899 71 L HN 0.235 nan 8.230 nan 0.000 0.433 72 I N 0.321 120.877 120.570 -0.024 0.000 2.076 72 I HA -0.306 3.865 4.170 0.002 0.000 0.237 72 I C 2.729 178.835 176.117 -0.017 0.000 1.059 72 I CA 1.470 62.759 61.300 -0.018 0.000 1.317 72 I CB -0.485 37.504 38.000 -0.020 0.000 1.037 72 I HN 0.210 nan 8.210 nan 0.000 0.398 73 A N 0.587 123.393 122.820 -0.024 0.000 2.121 73 A HA -0.046 4.275 4.320 0.002 0.000 0.218 73 A C 2.218 179.792 177.584 -0.016 0.000 1.154 73 A CA 1.456 53.485 52.037 -0.015 0.000 0.679 73 A CB -1.130 17.861 19.000 -0.015 0.000 0.795 73 A HN 0.531 nan 8.150 nan 0.000 0.458 74 G N -1.855 106.932 108.800 -0.022 0.000 2.744 74 G HA2 0.301 4.263 3.960 0.002 0.000 0.211 74 G HA3 0.301 4.263 3.960 0.002 0.000 0.211 74 G C 0.967 175.831 174.900 -0.059 0.000 1.143 74 G CA 0.543 45.620 45.100 -0.037 0.000 0.788 74 G HN 1.558 nan 8.290 nan 0.000 0.534 75 A N -1.440 121.361 122.820 -0.031 0.000 2.799 75 A HA 0.168 4.489 4.320 0.002 0.000 0.287 75 A C 1.957 179.532 177.584 -0.014 0.000 1.484 75 A CA 1.837 53.863 52.037 -0.019 0.000 0.813 75 A CB -1.519 17.470 19.000 -0.018 0.000 1.009 75 A HN 2.277 nan 8.150 nan 0.000 0.545 76 G N -2.170 106.625 108.800 -0.009 0.000 2.218 76 G HA2 -0.158 3.803 3.960 0.002 0.000 0.216 76 G HA3 -0.158 3.803 3.960 0.002 0.000 0.216 76 G C 0.676 175.584 174.900 0.015 0.000 0.994 76 G CA 0.495 45.598 45.100 0.005 0.000 0.637 76 G HN 2.185 nan 8.290 nan 0.000 0.505 77 I N -1.420 119.154 120.570 0.007 0.000 4.009 77 I HA 0.473 4.644 4.170 0.002 0.000 0.331 77 I C 0.983 177.136 176.117 0.061 0.000 1.462 77 I CA -0.872 60.452 61.300 0.040 0.000 1.117 77 I CB -0.143 37.886 38.000 0.049 0.000 1.091 77 I HN 0.039 nan 8.210 nan 0.000 0.410 78 C N 2.200 121.523 119.300 0.039 0.000 2.665 78 C HA 0.019 4.481 4.460 0.002 0.000 0.416 78 C C 0.876 175.909 174.990 0.071 0.000 1.305 78 C CA 0.251 59.299 59.018 0.051 0.000 1.903 78 C CB -0.275 27.479 27.740 0.023 0.000 2.704 78 C HN 0.469 nan 8.230 nan 0.000 0.629 79 D N 1.290 121.737 120.400 0.079 0.000 2.352 79 D HA 0.057 4.698 4.640 0.002 0.000 0.245 79 D C 1.219 177.573 176.300 0.090 0.000 1.224 79 D CA 0.031 54.086 54.000 0.092 0.000 0.879 79 D CB 0.228 41.085 40.800 0.094 0.000 1.057 79 D HN 0.553 nan 8.370 nan 0.000 0.491 80 R N 3.087 123.643 120.500 0.092 0.000 2.189 80 R HA -0.200 4.141 4.340 0.002 0.000 0.223 80 R C 1.670 178.042 176.300 0.121 0.000 1.092 80 R CA 1.194 57.346 56.100 0.086 0.000 0.989 80 R CB -0.125 30.218 30.300 0.072 0.000 0.876 80 R HN 0.619 nan 8.270 nan 0.000 0.457 81 H N -0.480 118.619 119.070 0.048 0.000 2.389 81 H HA 0.052 4.610 4.556 0.002 0.000 0.299 81 H C 1.709 177.097 175.328 0.100 0.000 1.081 81 H CA 1.779 57.862 56.048 0.059 0.000 1.345 81 H CB 0.011 29.789 29.762 0.027 0.000 1.393 81 H HN 0.282 nan 8.280 nan 0.000 0.520 82 A N 0.305 123.191 122.820 0.110 0.000 1.929 82 A HA -0.054 4.268 4.320 0.002 0.000 0.216 82 A C 2.588 180.236 177.584 0.106 0.000 1.176 82 A CA 1.318 53.428 52.037 0.120 0.000 0.628 82 A CB -0.797 18.276 19.000 0.120 0.000 0.816 82 A HN 0.337 nan 8.150 nan 0.000 0.444 83 V N 0.262 120.212 119.914 0.060 0.000 2.287 83 V HA -0.293 3.829 4.120 0.002 0.000 0.248 83 V C 2.388 178.510 176.094 0.047 0.000 1.053 83 V CA 2.401 64.729 62.300 0.047 0.000 1.027 83 V CB -0.883 30.960 31.823 0.034 0.000 0.646 83 V HN 0.644 nan 8.190 nan 0.000 0.447 84 E N -0.721 119.497 120.200 0.031 0.000 2.107 84 E HA -0.178 4.174 4.350 0.002 0.000 0.191 84 E C 2.025 178.606 176.600 -0.031 0.000 0.982 84 E CA 1.179 57.585 56.400 0.011 0.000 0.809 84 E CB -0.222 29.489 29.700 0.019 0.000 0.756 84 E HN 0.586 nan 8.360 nan 0.000 0.459 85 F N 1.370 121.193 119.950 -0.211 0.000 2.095 85 F HA -0.250 4.278 4.527 0.002 0.000 0.298 85 F C 2.029 177.723 175.800 -0.176 0.000 1.104 85 F CA 1.209 59.069 58.000 -0.234 0.000 1.232 85 F CB -0.339 38.452 39.000 -0.348 0.000 0.987 85 F HN -0.199 nan 8.300 nan 0.000 0.475 86 V N 0.283 120.050 119.914 -0.246 0.000 2.323 86 V HA -0.221 3.900 4.120 0.002 0.000 0.244 86 V C 2.738 178.618 176.094 -0.356 0.000 1.041 86 V CA 1.678 63.781 62.300 -0.329 0.000 1.025 86 V CB -1.466 30.324 31.823 -0.056 0.000 0.656 86 V HN 0.466 nan 8.190 nan 0.000 0.451 87 A N 0.641 123.350 122.820 -0.185 0.000 1.972 87 A HA -0.187 4.134 4.320 0.002 0.000 0.219 87 A C 2.421 179.811 177.584 -0.324 0.000 1.169 87 A CA 2.134 54.054 52.037 -0.194 0.000 0.635 87 A CB -0.606 18.476 19.000 0.137 0.000 0.810 87 A HN 0.686 nan 8.150 nan 0.000 0.446 88 S N -0.950 114.585 115.700 -0.275 0.000 2.562 88 S HA 0.050 4.521 4.470 0.002 0.000 0.221 88 S C 0.892 175.251 174.600 -0.402 0.000 0.975 88 S CA 0.526 58.570 58.200 -0.260 0.000 0.918 88 S CB -0.239 62.869 63.200 -0.153 0.000 0.772 88 S HN 0.545 nan 8.310 nan 0.000 0.531 89 N N 0.690 119.049 118.700 -0.567 0.000 2.200 89 N HA 0.400 5.141 4.740 0.002 0.000 0.224 89 N C 1.187 176.306 175.510 -0.653 0.000 1.179 89 N CA 0.651 53.293 53.050 -0.679 0.000 0.877 89 N CB 0.867 38.836 38.487 -0.863 0.000 1.072 89 N HN 0.500 nan 8.380 nan 0.000 0.519 90 A N 1.367 123.766 122.820 -0.702 0.000 1.843 90 A HA -0.050 4.271 4.320 0.002 0.000 0.213 90 A C 2.222 179.450 177.584 -0.593 0.000 1.202 90 A CA 0.803 52.360 52.037 -0.800 0.000 0.607 90 A CB -0.334 17.752 19.000 -1.524 0.000 0.847 90 A HN 0.145 nan 8.150 nan 0.000 0.445 91 R N 0.471 120.657 120.500 -0.523 0.000 2.103 91 R HA -0.173 4.168 4.340 0.002 0.000 0.242 91 R C 2.347 178.524 176.300 -0.205 0.000 1.142 91 R CA 2.281 58.258 56.100 -0.205 0.000 0.960 91 R CB -0.269 29.984 30.300 -0.078 0.000 0.858 91 R HN 0.656 nan 8.270 nan 0.000 0.439 92 S N -1.032 114.491 115.700 -0.295 0.000 2.436 92 S HA -0.083 4.388 4.470 0.002 0.000 0.228 92 S C 2.162 176.631 174.600 -0.217 0.000 1.014 92 S CA 0.802 58.851 58.200 -0.251 0.000 0.950 92 S CB -0.337 62.668 63.200 -0.324 0.000 0.784 92 S HN 0.435 nan 8.310 nan 0.000 0.504 93 C N 1.290 120.408 119.300 -0.302 0.000 2.448 93 C HA 0.162 4.623 4.460 0.002 0.000 0.280 93 C C 2.638 177.628 174.990 -0.000 0.000 1.398 93 C CA 0.206 59.108 59.018 -0.194 0.000 1.774 93 C CB -1.295 26.289 27.740 -0.259 0.000 1.888 93 C HN 0.511 nan 8.230 nan 0.000 0.519 94 V N 0.512 120.405 119.914 -0.035 0.000 2.407 94 V HA -0.163 3.958 4.120 0.002 0.000 0.245 94 V C 2.539 178.669 176.094 0.060 0.000 1.041 94 V CA 1.945 64.263 62.300 0.029 0.000 1.040 94 V CB -0.643 31.183 31.823 0.006 0.000 0.671 94 V HN 0.468 nan 8.190 nan 0.000 0.455 95 Q N -0.541 119.278 119.800 0.031 0.000 2.119 95 Q HA -0.250 4.091 4.340 0.002 0.000 0.201 95 Q C 1.864 177.893 176.000 0.048 0.000 0.972 95 Q CA 2.109 57.925 55.803 0.020 0.000 0.847 95 Q CB -0.581 28.152 28.738 -0.008 0.000 0.903 95 Q HN 0.711 nan 8.270 nan 0.000 0.433 96 W N -0.450 120.804 121.300 -0.076 0.000 2.350 96 W HA -0.205 4.456 4.660 0.002 0.000 0.289 96 W C 1.185 177.689 176.519 -0.025 0.000 1.215 96 W CA 1.033 58.347 57.345 -0.052 0.000 1.236 96 W CB -0.078 29.343 29.460 -0.064 0.000 1.130 96 W HN 0.294 nan 8.180 nan 0.000 0.541 97 L N 0.451 121.788 121.223 0.191 0.000 2.023 97 L HA -0.127 4.215 4.340 0.002 0.000 0.205 97 L C 2.343 179.159 176.870 -0.090 0.000 1.073 97 L CA 1.775 56.652 54.840 0.062 0.000 0.745 97 L CB -1.323 40.822 42.059 0.143 0.000 0.900 97 L HN 0.011 nan 8.230 nan 0.000 0.435 98 I N -0.293 120.247 120.570 -0.050 0.000 2.127 98 I HA -0.343 3.828 4.170 0.002 0.000 0.241 98 I C 1.869 177.904 176.117 -0.136 0.000 1.075 98 I CA 1.476 62.734 61.300 -0.071 0.000 1.334 98 I CB -0.526 37.451 38.000 -0.038 0.000 1.040 98 I HN 0.265 nan 8.210 nan 0.000 0.405 99 D N 0.355 120.642 120.400 -0.189 0.000 2.265 99 D HA -0.181 4.460 4.640 0.002 0.000 0.208 99 D C 2.037 178.143 176.300 -0.323 0.000 0.977 99 D CA 0.918 54.774 54.000 -0.240 0.000 0.871 99 D CB -0.274 40.372 40.800 -0.257 0.000 0.925 99 D HN 0.409 nan 8.370 nan 0.000 0.485 100 Q N -0.794 118.749 119.800 -0.429 0.000 2.425 100 Q HA 0.143 4.485 4.340 0.002 0.000 0.204 100 Q C 1.315 177.189 176.000 -0.210 0.000 0.933 100 Q CA 0.652 56.211 55.803 -0.407 0.000 0.939 100 Q CB 0.855 29.239 28.738 -0.590 0.000 1.044 100 Q HN 0.376 nan 8.270 nan 0.000 0.513 101 G N 0.238 108.944 108.800 -0.158 0.000 2.157 101 G HA2 -0.228 3.733 3.960 0.002 0.000 0.248 101 G HA3 -0.228 3.733 3.960 0.002 0.000 0.248 101 G C 0.358 175.218 174.900 -0.067 0.000 0.979 101 G CA 0.258 45.301 45.100 -0.094 0.000 0.650 101 G HN 0.263 nan 8.290 nan 0.000 0.529 102 V N 2.293 122.160 119.914 -0.078 0.000 2.847 102 V HA 0.412 4.534 4.120 0.002 0.000 0.364 102 V C 1.627 177.710 176.094 -0.018 0.000 1.374 102 V CA -0.140 62.140 62.300 -0.033 0.000 1.542 102 V CB -0.396 31.416 31.823 -0.018 0.000 1.471 102 V HN 0.482 nan 8.190 nan 0.000 0.557 143 T N 0.139 114.723 114.554 0.051 0.000 2.899 143 T HA 0.709 5.060 4.350 0.002 0.000 0.284 143 T C 0.688 175.423 174.700 0.057 0.000 1.004 143 T CA -0.809 61.325 62.100 0.057 0.000 1.043 143 T CB 0.584 69.483 68.868 0.051 0.000 1.013 143 T HN 0.522 nan 8.240 nan 0.000 0.518 144 L N 1.892 123.158 121.223 0.072 0.000 2.664 144 L HA 0.219 4.560 4.340 0.002 0.000 0.233 144 L C 2.469 179.381 176.870 0.070 0.000 1.113 144 L CA -0.097 54.793 54.840 0.083 0.000 0.896 144 L CB 0.035 42.170 42.059 0.127 0.000 1.163 144 L HN 0.658 nan 8.230 nan 0.000 0.497 145 V N -0.183 119.765 119.914 0.057 0.000 2.219 145 V HA -0.345 3.776 4.120 0.002 0.000 0.248 145 V C 2.467 178.588 176.094 0.045 0.000 1.053 145 V CA 2.690 65.020 62.300 0.049 0.000 1.009 145 V CB 0.123 31.971 31.823 0.040 0.000 0.636 145 V HN 0.487 nan 8.190 nan 0.000 0.445 146 S N -0.526 115.197 115.700 0.038 0.000 2.382 146 S HA -0.169 4.302 4.470 0.002 0.000 0.228 146 S C 1.916 176.541 174.600 0.041 0.000 1.027 146 S CA 1.346 59.566 58.200 0.033 0.000 0.991 146 S CB -0.320 62.894 63.200 0.023 0.000 0.823 146 S HN 0.521 nan 8.310 nan 0.000 0.469 147 K N 1.784 122.211 120.400 0.045 0.000 2.057 147 K HA 0.059 4.380 4.320 0.002 0.000 0.207 147 K C 2.255 178.911 176.600 0.094 0.000 1.049 147 K CA 1.333 57.655 56.287 0.058 0.000 0.931 147 K CB -0.753 31.777 32.500 0.050 0.000 0.714 147 K HN 0.386 nan 8.250 nan 0.000 0.440 148 A N 0.909 123.783 122.820 0.091 0.000 1.968 148 A HA -0.072 4.249 4.320 0.002 0.000 0.217 148 A C 2.101 179.743 177.584 0.097 0.000 1.169 148 A CA 0.774 52.871 52.037 0.099 0.000 0.638 148 A CB -0.252 18.790 19.000 0.071 0.000 0.812 148 A HN 0.081 nan 8.150 nan 0.000 0.446 149 L N 0.594 121.860 121.223 0.070 0.000 2.093 149 L HA -0.091 4.251 4.340 0.002 0.000 0.208 149 L C 1.667 178.575 176.870 0.064 0.000 1.085 149 L CA 1.461 56.336 54.840 0.058 0.000 0.755 149 L CB -1.190 40.893 42.059 0.040 0.000 0.904 149 L HN 0.344 nan 8.230 nan 0.000 0.435 150 N N -1.489 117.248 118.700 0.063 0.000 2.381 150 N HA -0.146 4.595 4.740 0.002 0.000 0.182 150 N C 0.750 176.291 175.510 0.051 0.000 1.025 150 N CA 0.512 53.587 53.050 0.042 0.000 0.888 150 N CB -0.348 38.153 38.487 0.025 0.000 0.965 150 N HN 0.347 nan 8.380 nan 0.000 0.438 151 H N 1.914 120.998 119.070 0.023 0.000 2.620 151 H HA 0.116 4.674 4.556 0.002 0.000 0.313 151 H C -1.461 173.882 175.328 0.025 0.000 1.075 151 H CA -1.635 54.429 56.048 0.027 0.000 1.397 151 H CB 1.599 31.384 29.762 0.039 0.000 1.446 151 H HN -0.003 nan 8.280 nan 0.000 0.493 152 P HA -0.067 nan 4.420 nan 0.000 0.226 152 P C 0.490 177.919 177.300 0.214 0.000 1.153 152 P CA 0.692 63.851 63.100 0.097 0.000 0.777 152 P CB 0.705 32.403 31.700 -0.004 0.000 0.794 153 N N -0.446 118.555 118.700 0.503 0.000 2.280 153 N HA 0.148 4.889 4.740 0.002 0.000 0.192 153 N C 0.519 176.091 175.510 0.103 0.000 1.109 153 N CA 0.124 53.324 53.050 0.250 0.000 0.855 153 N CB 0.498 39.129 38.487 0.241 0.000 0.974 153 N HN 0.273 nan 8.380 nan 0.000 0.482 154 I N 0.870 121.508 120.570 0.113 0.000 2.354 154 I HA 0.263 4.435 4.170 0.002 0.000 0.292 154 I C 0.323 176.472 176.117 0.054 0.000 0.989 154 I CA -0.672 60.649 61.300 0.036 0.000 1.188 154 I CB 1.754 39.766 38.000 0.019 0.000 1.342 154 I HN -0.269 nan 8.210 nan 0.000 0.457 155 R N 5.569 126.089 120.500 0.033 0.000 2.514 155 R HA 0.608 4.950 4.340 0.002 0.000 0.301 155 R C -1.534 174.770 176.300 0.006 0.000 0.962 155 R CA -0.611 55.507 56.100 0.029 0.000 0.882 155 R CB 2.084 32.405 30.300 0.035 0.000 1.143 155 R HN 0.388 nan 8.270 nan 0.000 0.452 156 V N 6.638 126.555 119.914 0.005 0.000 2.333 156 V HA 0.302 4.424 4.120 0.002 0.000 0.274 156 V C 0.144 176.220 176.094 -0.030 0.000 1.028 156 V CA -0.621 61.673 62.300 -0.011 0.000 0.851 156 V CB 1.313 33.137 31.823 0.002 0.000 1.000 156 V HN 0.581 nan 8.190 nan 0.000 0.456 157 L N 5.619 126.804 121.223 -0.063 0.000 2.282 157 L HA 0.442 4.784 4.340 0.002 0.000 0.287 157 L C 0.570 177.399 176.870 -0.069 0.000 1.075 157 L CA -0.188 54.599 54.840 -0.088 0.000 0.839 157 L CB 0.292 42.244 42.059 -0.179 0.000 1.219 157 L HN 0.623 nan 8.230 nan 0.000 0.434 158 E N 3.818 123.987 120.200 -0.052 0.000 2.373 158 E HA 0.260 4.611 4.350 0.002 0.000 0.263 158 E C -0.184 176.376 176.600 -0.066 0.000 1.073 158 E CA -0.767 55.606 56.400 -0.045 0.000 0.894 158 E CB 0.473 30.155 29.700 -0.030 0.000 1.008 158 E HN 0.368 nan 8.360 nan 0.000 0.420 159 R N -0.171 120.293 120.500 -0.060 0.000 3.188 159 R HA -0.151 4.191 4.340 0.002 0.000 0.247 159 R C -0.715 175.515 176.300 -0.118 0.000 0.918 159 R CA 0.677 56.724 56.100 -0.087 0.000 0.629 159 R CB -2.491 27.739 30.300 -0.117 0.000 1.087 159 R HN 0.645 nan 8.270 nan 0.000 0.462 160 T N -1.288 113.224 114.554 -0.069 0.000 2.863 160 T HA 0.527 4.878 4.350 0.002 0.000 0.285 160 T C -0.228 174.482 174.700 0.017 0.000 1.009 160 T CA -1.102 60.964 62.100 -0.057 0.000 0.989 160 T CB 2.232 71.056 68.868 -0.074 0.000 1.004 160 T HN 0.222 nan 8.240 nan 0.000 0.455 161 N N 1.305 120.058 118.700 0.088 0.000 2.491 161 N HA 0.475 5.216 4.740 0.002 0.000 0.274 161 N C -0.611 174.971 175.510 0.119 0.000 1.023 161 N CA -0.574 52.556 53.050 0.133 0.000 0.902 161 N CB 2.136 40.761 38.487 0.229 0.000 1.267 161 N HN 0.941 nan 8.380 nan 0.000 0.503 162 A N 1.678 124.541 122.820 0.071 0.000 2.477 162 A HA 0.250 4.572 4.320 0.002 0.000 0.246 162 A C 1.159 178.773 177.584 0.051 0.000 1.078 162 A CA -0.195 51.877 52.037 0.059 0.000 0.770 162 A CB 0.460 19.488 19.000 0.046 0.000 1.011 162 A HN 0.486 nan 8.150 nan 0.000 0.494 163 V N 1.745 121.678 119.914 0.031 0.000 2.521 163 V HA 0.155 4.277 4.120 0.002 0.000 0.239 163 V C 0.494 176.636 176.094 0.081 0.000 1.053 163 V CA 1.340 63.613 62.300 -0.046 0.000 1.073 163 V CB -0.247 31.374 31.823 -0.337 0.000 0.746 163 V HN 0.888 nan 8.190 nan 0.000 0.476 164 D N -1.560 118.974 120.400 0.223 0.000 2.663 164 D HA 0.413 5.054 4.640 0.002 0.000 0.233 164 D C -1.323 175.137 176.300 0.266 0.000 1.240 164 D CA -0.419 53.779 54.000 0.330 0.000 0.774 164 D CB 2.333 43.460 40.800 0.545 0.000 1.443 164 D HN -0.036 nan 8.370 nan 0.000 0.441 165 L N 1.434 122.748 121.223 0.152 0.000 2.350 165 L HA 0.458 4.800 4.340 0.002 0.000 0.275 165 L C 0.358 177.166 176.870 -0.103 0.000 1.099 165 L CA -0.561 54.277 54.840 -0.004 0.000 0.808 165 L CB 0.774 42.837 42.059 0.008 0.000 1.149 165 L HN 0.239 nan 8.230 nan 0.000 0.442 166 I N 3.505 123.868 120.570 -0.345 0.000 2.322 166 I HA 0.179 4.350 4.170 0.002 0.000 0.292 166 I C -0.431 175.587 176.117 -0.164 0.000 1.060 166 I CA -0.343 60.697 61.300 -0.433 0.000 1.309 166 I CB 0.971 38.577 38.000 -0.657 0.000 1.415 166 I HN 0.215 nan 8.210 nan 0.000 0.492 167 V N 5.976 125.858 119.914 -0.053 0.000 2.384 167 V HA 0.088 4.209 4.120 0.002 0.000 0.287 167 V C 1.093 177.190 176.094 0.005 0.000 1.020 167 V CA -0.259 62.030 62.300 -0.019 0.000 0.850 167 V CB 1.616 33.444 31.823 0.007 0.000 0.987 167 V HN 0.993 nan 8.190 nan 0.000 0.436 168 S N 3.813 119.513 115.700 0.001 0.000 2.378 168 S HA -0.282 4.189 4.470 0.002 0.000 0.229 168 S C 1.278 175.894 174.600 0.027 0.000 1.052 168 S CA 2.043 60.254 58.200 0.018 0.000 1.084 168 S CB -0.557 62.653 63.200 0.016 0.000 0.950 168 S HN 0.969 nan 8.310 nan 0.000 0.440 169 D N 0.713 121.125 120.400 0.019 0.000 2.358 169 D HA 0.095 4.737 4.640 0.002 0.000 0.241 169 D C 1.139 177.456 176.300 0.029 0.000 1.094 169 D CA 0.478 54.490 54.000 0.019 0.000 0.907 169 D CB -0.181 40.622 40.800 0.006 0.000 0.893 169 D HN 0.531 nan 8.370 nan 0.000 0.528 170 K N -0.437 119.991 120.400 0.048 0.000 2.474 170 K HA 0.236 4.557 4.320 0.002 0.000 0.202 170 K C 1.349 178.007 176.600 0.096 0.000 1.248 170 K CA 0.113 56.443 56.287 0.071 0.000 0.946 170 K CB 0.615 33.171 32.500 0.093 0.000 1.102 170 K HN 0.221 nan 8.250 nan 0.000 0.541 171 I N -2.194 118.431 120.570 0.092 0.000 3.864 171 I HA 0.371 4.542 4.170 0.002 0.000 0.326 171 I C 0.575 176.736 176.117 0.072 0.000 1.444 171 I CA -0.125 61.240 61.300 0.109 0.000 1.195 171 I CB 0.158 38.238 38.000 0.133 0.000 1.124 171 I HN 0.100 nan 8.210 nan 0.000 0.407 172 G N 1.811 110.643 108.800 0.054 0.000 2.258 172 G HA2 -0.283 3.679 3.960 0.002 0.000 0.274 172 G HA3 -0.283 3.679 3.960 0.002 0.000 0.274 172 G C 0.059 174.979 174.900 0.033 0.000 1.021 172 G CA 0.461 45.584 45.100 0.037 0.000 0.798 172 G HN 0.513 nan 8.290 nan 0.000 0.507 173 L N 0.587 121.832 121.223 0.036 0.000 2.439 173 L HA 0.648 4.989 4.340 0.002 0.000 0.259 173 L C -1.343 175.540 176.870 0.022 0.000 1.129 173 L CA -1.806 53.053 54.840 0.031 0.000 0.803 173 L CB 1.323 43.404 42.059 0.036 0.000 1.161 173 L HN 0.117 nan 8.230 nan 0.000 0.462 174 P HA 0.691 nan 4.420 nan 0.000 0.292 174 P C -0.851 176.455 177.300 0.009 0.000 1.313 174 P CA -0.366 62.740 63.100 0.010 0.000 0.965 174 P CB 2.418 34.122 31.700 0.007 0.000 1.303 175 G N -0.624 108.177 108.800 0.003 0.000 2.373 175 G HA2 -0.016 3.946 3.960 0.002 0.000 0.634 175 G HA3 -0.016 3.946 3.960 0.002 0.000 0.634 175 G C -0.845 174.056 174.900 0.000 0.000 1.267 175 G CA -0.746 44.355 45.100 0.001 0.000 1.008 175 G HN 0.607 nan 8.290 nan 0.000 0.497 176 T N 1.031 115.586 114.554 0.001 0.000 2.940 176 T HA 0.310 4.661 4.350 0.002 0.000 0.309 176 T C 1.209 175.906 174.700 -0.005 0.000 1.056 176 T CA 0.386 62.484 62.100 -0.004 0.000 1.137 176 T CB 0.486 69.352 68.868 -0.003 0.000 0.976 176 T HN 0.704 nan 8.240 nan 0.000 0.547 177 R N 3.211 123.705 120.500 -0.011 0.000 2.485 177 R HA 0.001 4.342 4.340 0.002 0.000 0.304 177 R C 0.359 176.648 176.300 -0.019 0.000 0.934 177 R CA 0.579 56.670 56.100 -0.014 0.000 1.102 177 R CB 0.093 30.379 30.300 -0.023 0.000 0.906 177 R HN 0.767 nan 8.270 nan 0.000 0.407 178 R N 1.275 121.765 120.500 -0.016 0.000 2.692 178 R HA 0.315 4.656 4.340 0.002 0.000 0.269 178 R C -1.649 174.634 176.300 -0.029 0.000 1.030 178 R CA -1.033 55.053 56.100 -0.023 0.000 0.882 178 R CB 1.036 31.330 30.300 -0.010 0.000 1.250 178 R HN 0.212 nan 8.270 nan 0.000 0.465 179 V N 1.950 121.840 119.914 -0.041 0.000 2.546 179 V HA 0.226 4.348 4.120 0.002 0.000 0.284 179 V C 0.839 176.885 176.094 -0.079 0.000 1.050 179 V CA -0.057 62.208 62.300 -0.059 0.000 0.981 179 V CB 1.537 33.327 31.823 -0.056 0.000 0.990 179 V HN 0.694 nan 8.190 nan 0.000 0.474 180 V N 1.230 121.073 119.914 -0.118 0.000 3.199 180 V HA 0.878 4.999 4.120 0.002 0.000 0.331 180 V C 0.323 176.235 176.094 -0.303 0.000 1.446 180 V CA 0.613 62.806 62.300 -0.179 0.000 1.120 180 V CB -0.115 31.672 31.823 -0.060 0.000 1.051 180 V HN 1.256 nan 8.190 nan 0.000 0.495 181 G N -0.454 108.192 108.800 -0.257 0.000 2.350 181 G HA2 0.673 4.634 3.960 0.002 0.000 0.276 181 G HA3 0.673 4.634 3.960 0.002 0.000 0.276 181 G C -1.045 173.706 174.900 -0.248 0.000 1.313 181 G CA 0.236 45.178 45.100 -0.263 0.000 0.903 181 G HN 1.560 nan 8.290 nan 0.000 0.490 182 A N -1.357 121.321 122.820 -0.236 0.000 2.572 182 A HA 0.711 5.032 4.320 0.002 0.000 0.295 182 A C -1.561 175.903 177.584 -0.201 0.000 1.072 182 A CA -0.491 51.413 52.037 -0.222 0.000 0.691 182 A CB 1.187 20.144 19.000 -0.072 0.000 1.291 182 A HN 0.970 nan 8.150 nan 0.000 0.404 183 W N 1.538 122.885 121.300 0.079 0.000 2.316 183 W HA 0.536 5.198 4.660 0.002 0.000 0.311 183 W C -0.882 175.621 176.519 -0.027 0.000 1.217 183 W CA -0.360 57.023 57.345 0.063 0.000 1.199 183 W CB 1.617 31.123 29.460 0.078 0.000 1.202 183 W HN 0.410 nan 8.180 nan 0.000 0.528 184 V N 4.029 124.065 119.914 0.204 0.000 2.482 184 V HA 0.125 4.246 4.120 0.002 0.000 0.295 184 V C -0.766 175.425 176.094 0.162 0.000 1.026 184 V CA -0.959 61.417 62.300 0.126 0.000 0.856 184 V CB 1.631 33.494 31.823 0.066 0.000 1.001 184 V HN 0.428 nan 8.190 nan 0.000 0.424 185 W N 5.846 127.099 121.300 -0.079 0.000 2.446 185 W HA 0.313 4.974 4.660 0.002 0.000 0.316 185 W C 0.404 176.902 176.519 -0.035 0.000 1.376 185 W CA -0.460 56.838 57.345 -0.079 0.000 1.300 185 W CB 0.461 29.859 29.460 -0.104 0.000 1.351 185 W HN 0.615 nan 8.180 nan 0.000 0.530 186 N N 5.223 123.697 118.700 -0.377 0.000 2.439 186 N HA 0.151 4.892 4.740 0.002 0.000 0.249 186 N C 0.847 175.877 175.510 -0.800 0.000 1.003 186 N CA -0.079 52.726 53.050 -0.409 0.000 0.942 186 N CB 0.610 38.999 38.487 -0.163 0.000 1.115 186 N HN 0.557 nan 8.380 nan 0.000 0.505 187 R N 2.767 122.787 120.500 -0.801 0.000 2.307 187 R HA 0.031 4.372 4.340 0.002 0.000 0.199 187 R C 0.720 176.736 176.300 -0.472 0.000 1.000 187 R CA 0.569 56.108 56.100 -0.934 0.000 1.023 187 R CB 0.163 30.042 30.300 -0.703 0.000 0.908 187 R HN 0.584 nan 8.270 nan 0.000 0.473 188 N N 0.823 119.331 118.700 -0.321 0.000 2.197 188 N HA -0.058 4.683 4.740 0.002 0.000 0.184 188 N C 1.240 176.657 175.510 -0.154 0.000 1.030 188 N CA 0.837 53.777 53.050 -0.183 0.000 0.851 188 N CB 0.217 38.634 38.487 -0.116 0.000 1.003 188 N HN 0.022 nan 8.380 nan 0.000 0.430 189 K N 0.727 121.036 120.400 -0.152 0.000 2.418 189 K HA 0.050 4.371 4.320 0.002 0.000 0.195 189 K C -0.293 176.254 176.600 -0.088 0.000 1.035 189 K CA 0.445 56.679 56.287 -0.088 0.000 1.003 189 K CB 0.399 32.872 32.500 -0.046 0.000 0.793 189 K HN 0.108 nan 8.250 nan 0.000 0.494 190 E N 1.024 121.100 120.200 -0.205 0.000 2.513 190 E HA -0.145 4.207 4.350 0.002 0.000 0.257 190 E C -0.533 176.166 176.600 0.164 0.000 1.098 190 E CA 1.331 57.687 56.400 -0.074 0.000 0.752 190 E CB -1.763 27.959 29.700 0.036 0.000 1.324 190 E HN 0.579 nan 8.360 nan 0.000 0.403 191 T N -4.039 110.563 114.554 0.080 0.000 2.900 191 T HA 0.579 4.930 4.350 0.002 0.000 0.303 191 T C -0.142 174.731 174.700 0.288 0.000 1.142 191 T CA -0.716 61.517 62.100 0.222 0.000 1.007 191 T CB 2.436 71.383 68.868 0.131 0.000 1.156 191 T HN -0.088 nan 8.240 nan 0.000 0.490 192 V N 3.007 123.106 119.914 0.307 0.000 2.389 192 V HA 0.375 4.496 4.120 0.002 0.000 0.264 192 V C 0.331 176.572 176.094 0.245 0.000 1.049 192 V CA -0.372 62.065 62.300 0.229 0.000 0.932 192 V CB 0.159 31.954 31.823 -0.047 0.000 1.011 192 V HN 0.900 nan 8.190 nan 0.000 0.475 193 E N 2.498 122.847 120.200 0.248 0.000 2.222 193 E HA 0.517 4.868 4.350 0.002 0.000 0.267 193 E C -0.586 176.216 176.600 0.336 0.000 0.963 193 E CA -0.796 55.769 56.400 0.276 0.000 0.837 193 E CB 1.695 31.558 29.700 0.272 0.000 1.183 193 E HN 0.547 nan 8.360 nan 0.000 0.403 194 T N 0.812 115.553 114.554 0.311 0.000 2.845 194 T HA 0.260 4.612 4.350 0.002 0.000 0.288 194 T C -0.806 174.011 174.700 0.195 0.000 0.980 194 T CA -0.390 61.852 62.100 0.236 0.000 1.071 194 T CB 0.592 69.593 68.868 0.221 0.000 0.941 194 T HN 0.465 nan 8.240 nan 0.000 0.487 195 C N 5.621 124.983 119.300 0.103 0.000 2.381 195 C HA 0.469 4.930 4.460 0.002 0.000 0.328 195 C C -0.458 174.544 174.990 0.019 0.000 1.190 195 C CA -0.782 58.303 59.018 0.112 0.000 1.369 195 C CB -0.252 27.529 27.740 0.068 0.000 2.029 195 C HN 1.031 nan 8.230 nan 0.000 0.448 196 H N 4.206 123.285 119.070 0.015 0.000 2.458 196 H HA 0.749 5.306 4.556 0.002 0.000 0.330 196 H C -0.484 174.839 175.328 -0.009 0.000 1.111 196 H CA 0.438 56.477 56.048 -0.015 0.000 1.245 196 H CB 1.887 31.651 29.762 0.003 0.000 1.456 196 H HN 0.983 nan 8.280 nan 0.000 0.488 197 A N 4.108 126.455 122.820 -0.790 0.000 2.594 197 A HA 0.318 4.639 4.320 0.002 0.000 0.291 197 A C 0.026 177.381 177.584 -0.382 0.000 1.105 197 A CA -0.784 51.023 52.037 -0.383 0.000 0.694 197 A CB 1.534 20.416 19.000 -0.196 0.000 1.291 197 A HN 0.786 nan 8.150 nan 0.000 0.410 198 K N -0.230 120.072 120.400 -0.163 0.000 2.323 198 K HA 0.427 4.748 4.320 0.002 0.000 0.197 198 K C 0.411 176.970 176.600 -0.068 0.000 1.043 198 K CA 1.218 57.454 56.287 -0.085 0.000 0.997 198 K CB 0.548 33.026 32.500 -0.035 0.000 0.807 198 K HN 0.798 nan 8.250 nan 0.000 0.497 199 A N 0.889 123.663 122.820 -0.078 0.000 2.520 199 A HA 0.544 4.865 4.320 0.002 0.000 0.298 199 A C -1.260 176.302 177.584 -0.036 0.000 1.051 199 A CA -0.642 51.386 52.037 -0.017 0.000 0.690 199 A CB 1.755 20.741 19.000 -0.024 0.000 1.281 199 A HN -0.090 nan 8.150 nan 0.000 0.402 200 V N 2.117 122.045 119.914 0.025 0.000 2.487 200 V HA 0.526 4.647 4.120 0.002 0.000 0.298 200 V C -0.475 175.670 176.094 0.085 0.000 1.028 200 V CA -0.579 61.727 62.300 0.010 0.000 0.860 200 V CB 1.600 33.413 31.823 -0.016 0.000 0.991 200 V HN 0.694 nan 8.190 nan 0.000 0.427 201 V N 6.157 126.090 119.914 0.033 0.000 2.384 201 V HA 0.435 4.557 4.120 0.002 0.000 0.287 201 V C -0.052 176.069 176.094 0.045 0.000 1.020 201 V CA -0.556 61.779 62.300 0.059 0.000 0.850 201 V CB 1.642 33.453 31.823 -0.021 0.000 0.987 201 V HN 0.644 nan 8.190 nan 0.000 0.436 202 L N 4.457 125.720 121.223 0.066 0.000 2.313 202 L HA 0.604 4.945 4.340 0.002 0.000 0.282 202 L C 0.709 177.605 176.870 0.043 0.000 1.092 202 L CA -0.003 54.865 54.840 0.047 0.000 0.831 202 L CB 1.116 43.207 42.059 0.052 0.000 1.159 202 L HN 0.801 nan 8.230 nan 0.000 0.442 203 A N 1.027 123.866 122.820 0.032 0.000 2.676 203 A HA 0.191 4.513 4.320 0.002 0.000 0.258 203 A C 0.993 178.594 177.584 0.029 0.000 0.898 203 A CA -0.092 51.964 52.037 0.032 0.000 1.087 203 A CB -0.115 18.902 19.000 0.029 0.000 1.214 203 A HN 0.722 nan 8.150 nan 0.000 0.474 204 T N -3.366 111.202 114.554 0.024 0.000 3.100 204 T HA 0.460 4.812 4.350 0.002 0.000 0.253 204 T C 1.254 175.961 174.700 0.012 0.000 1.118 204 T CA 1.023 63.136 62.100 0.021 0.000 1.058 204 T CB 0.020 68.901 68.868 0.023 0.000 0.953 204 T HN 2.006 nan 8.240 nan 0.000 0.515 205 G N -0.025 108.776 108.800 0.001 0.000 2.512 205 G HA2 0.292 4.254 3.960 0.002 0.000 0.210 205 G HA3 0.292 4.254 3.960 0.002 0.000 0.210 205 G C 0.015 174.873 174.900 -0.070 0.000 1.295 205 G CA -0.451 44.633 45.100 -0.027 0.000 0.934 205 G HN 0.817 nan 8.290 nan 0.000 0.554 206 G N -1.828 106.904 108.800 -0.113 0.000 2.736 206 G HA2 0.749 4.710 3.960 0.002 0.000 0.229 206 G HA3 0.749 4.710 3.960 0.002 0.000 0.229 206 G C 0.704 175.551 174.900 -0.089 0.000 1.380 206 G CA 0.892 45.903 45.100 -0.148 0.000 1.040 206 G HN 2.056 nan 8.290 nan 0.000 0.568 207 A N -0.924 121.841 122.820 -0.091 0.000 2.606 207 A HA 0.499 4.820 4.320 0.002 0.000 0.290 207 A C 1.670 179.224 177.584 -0.050 0.000 1.174 207 A CA 0.588 52.581 52.037 -0.073 0.000 0.958 207 A CB 0.174 19.121 19.000 -0.089 0.000 1.194 207 A HN 0.371 nan 8.150 nan 0.000 0.526 208 S N 0.264 115.958 115.700 -0.010 0.000 2.465 208 S HA -0.134 4.337 4.470 0.002 0.000 0.241 208 S C 1.768 176.417 174.600 0.081 0.000 1.000 208 S CA 1.371 59.621 58.200 0.082 0.000 0.964 208 S CB -0.144 63.094 63.200 0.064 0.000 0.763 208 S HN 0.662 nan 8.310 nan 0.000 0.512 209 K N 1.582 121.978 120.400 -0.007 0.000 2.504 209 K HA -0.010 4.311 4.320 0.002 0.000 0.195 209 K C 1.737 178.208 176.600 -0.215 0.000 1.036 209 K CA 0.583 56.833 56.287 -0.062 0.000 0.984 209 K CB -0.130 32.356 32.500 -0.022 0.000 0.788 209 K HN 0.416 nan 8.250 nan 0.000 0.488 210 V N -0.947 118.803 119.914 -0.273 0.000 2.867 210 V HA -0.118 4.003 4.120 0.002 0.000 0.260 210 V C 0.417 176.193 176.094 -0.530 0.000 1.099 210 V CA 0.708 62.732 62.300 -0.460 0.000 1.122 210 V CB -0.977 30.523 31.823 -0.539 0.000 0.708 210 V HN 0.012 nan 8.190 nan 0.000 0.490 211 Y N 0.664 120.912 120.300 -0.086 0.000 2.387 211 Y HA 0.441 4.992 4.550 0.002 0.000 0.336 211 Y C 1.543 177.409 175.900 -0.056 0.000 1.067 211 Y CA -0.450 57.697 58.100 0.079 0.000 1.114 211 Y CB 1.627 40.312 38.460 0.374 0.000 1.208 211 Y HN 0.048 nan 8.280 nan 0.000 0.458 212 Q N 1.538 121.358 119.800 0.033 0.000 2.096 212 Q HA -0.166 4.176 4.340 0.002 0.000 0.204 212 Q C -0.773 174.961 176.000 -0.444 0.000 0.982 212 Q CA 1.670 57.234 55.803 -0.399 0.000 0.850 212 Q CB -0.061 28.200 28.738 -0.794 0.000 0.901 212 Q HN 0.612 nan 8.270 nan 0.000 0.422 213 Y N 0.835 121.049 120.300 -0.143 0.000 2.331 213 Y HA 0.445 4.996 4.550 0.002 0.000 0.338 213 Y C -0.242 175.736 175.900 0.130 0.000 0.992 213 Y CA -0.644 57.397 58.100 -0.098 0.000 1.121 213 Y CB 1.870 40.130 38.460 -0.333 0.000 1.184 213 Y HN 0.059 nan 8.280 nan 0.000 0.469 214 T N -2.329 112.378 114.554 0.255 0.000 2.933 214 T HA 0.325 4.676 4.350 0.002 0.000 0.305 214 T C 0.684 175.484 174.700 0.167 0.000 1.092 214 T CA -0.250 61.977 62.100 0.211 0.000 1.008 214 T CB 1.548 70.516 68.868 0.165 0.000 1.102 214 T HN 0.616 nan 8.240 nan 0.000 0.469 215 T N -0.276 114.376 114.554 0.163 0.000 2.978 215 T HA 0.195 4.546 4.350 0.002 0.000 0.262 215 T C 0.551 175.329 174.700 0.130 0.000 1.063 215 T CA 0.246 62.419 62.100 0.123 0.000 1.140 215 T CB -0.249 68.708 68.868 0.147 0.000 0.886 215 T HN 0.681 nan 8.240 nan 0.000 0.470 216 N N 1.951 120.735 118.700 0.139 0.000 2.752 216 N HA 0.218 4.960 4.740 0.002 0.000 0.260 216 N C -2.469 173.097 175.510 0.094 0.000 1.562 216 N CA -1.070 52.046 53.050 0.110 0.000 0.788 216 N CB 2.183 40.733 38.487 0.106 0.000 1.192 216 N HN 0.244 nan 8.380 nan 0.000 0.503 217 P HA -0.108 nan 4.420 nan 0.000 0.216 217 P C 0.552 177.907 177.300 0.093 0.000 1.150 217 P CA 1.266 64.430 63.100 0.105 0.000 0.837 217 P CB 0.435 32.215 31.700 0.133 0.000 0.786 218 D N -0.720 119.730 120.400 0.083 0.000 2.350 218 D HA -0.049 4.592 4.640 0.002 0.000 0.216 218 D C 1.312 177.647 176.300 0.058 0.000 0.968 218 D CA 0.788 54.830 54.000 0.070 0.000 0.894 218 D CB -0.188 40.650 40.800 0.062 0.000 0.909 218 D HN 0.270 nan 8.370 nan 0.000 0.520 219 I N -0.293 120.309 120.570 0.053 0.000 3.833 219 I HA 0.043 4.214 4.170 0.002 0.000 0.328 219 I C 0.405 176.534 176.117 0.020 0.000 1.554 219 I CA 0.228 61.551 61.300 0.037 0.000 1.116 219 I CB 0.576 38.602 38.000 0.042 0.000 1.182 219 I HN -0.308 nan 8.210 nan 0.000 0.459 220 S N -1.180 114.537 115.700 0.029 0.000 2.900 220 S HA 0.070 4.541 4.470 0.002 0.000 0.253 220 S C 1.531 176.136 174.600 0.008 0.000 1.029 220 S CA 0.192 58.398 58.200 0.010 0.000 1.096 220 S CB 0.351 63.567 63.200 0.028 0.000 1.067 220 S HN 0.422 nan 8.310 nan 0.000 0.610 221 S N 1.068 116.784 115.700 0.027 0.000 2.561 221 S HA 0.262 4.734 4.470 0.002 0.000 0.225 221 S C 1.755 176.356 174.600 0.002 0.000 0.977 221 S CA 0.525 58.743 58.200 0.030 0.000 0.926 221 S CB -0.359 62.882 63.200 0.068 0.000 0.769 221 S HN 0.827 nan 8.310 nan 0.000 0.533 222 G N 2.658 111.452 108.800 -0.010 0.000 2.184 222 G HA2 -0.374 3.587 3.960 0.002 0.000 0.264 222 G HA3 -0.374 3.587 3.960 0.002 0.000 0.264 222 G C 0.565 175.468 174.900 0.005 0.000 0.975 222 G CA 0.556 45.643 45.100 -0.020 0.000 0.642 222 G HN 0.696 nan 8.290 nan 0.000 0.536 223 D N 0.651 121.065 120.400 0.023 0.000 2.144 223 D HA 0.008 4.649 4.640 0.002 0.000 0.199 223 D C 2.272 178.600 176.300 0.047 0.000 0.984 223 D CA 2.031 56.055 54.000 0.040 0.000 0.834 223 D CB -1.279 39.550 40.800 0.047 0.000 0.955 223 D HN 0.723 nan 8.370 nan 0.000 0.465 224 G N 0.756 109.579 108.800 0.038 0.000 2.402 224 G HA2 -0.140 3.822 3.960 0.002 0.000 0.216 224 G HA3 -0.140 3.822 3.960 0.002 0.000 0.216 224 G C 1.920 176.854 174.900 0.056 0.000 1.162 224 G CA 0.828 45.955 45.100 0.045 0.000 0.777 224 G HN 0.353 nan 8.290 nan 0.000 0.539 225 I N 1.329 121.925 120.570 0.042 0.000 2.179 225 I HA -0.149 4.022 4.170 0.002 0.000 0.242 225 I C 3.288 179.461 176.117 0.093 0.000 1.088 225 I CA 1.013 62.343 61.300 0.052 0.000 1.357 225 I CB -0.242 37.759 38.000 0.003 0.000 1.051 225 I HN 0.237 nan 8.210 nan 0.000 0.409 226 A N 0.659 123.520 122.820 0.068 0.000 1.898 226 A HA -0.200 4.122 4.320 0.002 0.000 0.216 226 A C 2.373 180.062 177.584 0.175 0.000 1.181 226 A CA 1.522 53.627 52.037 0.112 0.000 0.620 226 A CB -0.594 18.448 19.000 0.069 0.000 0.819 226 A HN 0.322 nan 8.150 nan 0.000 0.442 227 M N -0.570 119.109 119.600 0.132 0.000 2.149 227 M HA -0.185 4.296 4.480 0.002 0.000 0.261 227 M C 2.480 178.861 176.300 0.134 0.000 1.064 227 M CA 1.511 56.892 55.300 0.134 0.000 1.102 227 M CB -0.370 32.293 32.600 0.105 0.000 1.369 227 M HN 0.513 nan 8.290 nan 0.000 0.408 228 A N -0.260 122.640 122.820 0.133 0.000 1.897 228 A HA -0.187 4.134 4.320 0.002 0.000 0.215 228 A C 2.001 179.677 177.584 0.153 0.000 1.181 228 A CA 0.912 53.017 52.037 0.114 0.000 0.620 228 A CB -1.128 17.937 19.000 0.108 0.000 0.821 228 A HN 0.801 nan 8.150 nan 0.000 0.443 229 W N 1.125 122.435 121.300 0.017 0.000 2.355 229 W HA -0.161 4.500 4.660 0.002 0.000 0.309 229 W C 2.069 178.602 176.519 0.023 0.000 1.206 229 W CA 1.728 59.081 57.345 0.013 0.000 1.284 229 W CB -0.286 29.179 29.460 0.008 0.000 1.145 229 W HN 0.306 nan 8.180 nan 0.000 0.502 230 R N 0.238 120.837 120.500 0.165 0.000 2.152 230 R HA -0.104 4.237 4.340 0.002 0.000 0.232 230 R C 2.224 178.511 176.300 -0.021 0.000 1.117 230 R CA 1.349 57.479 56.100 0.051 0.000 0.981 230 R CB -0.580 29.808 30.300 0.148 0.000 0.870 230 R HN 0.114 nan 8.270 nan 0.000 0.451 231 A N -0.296 122.524 122.820 -0.000 0.000 2.251 231 A HA 0.251 4.572 4.320 0.002 0.000 0.209 231 A C 1.329 178.869 177.584 -0.073 0.000 1.187 231 A CA 0.790 52.821 52.037 -0.010 0.000 0.823 231 A CB 0.267 19.277 19.000 0.017 0.000 0.846 231 A HN 0.428 nan 8.150 nan 0.000 0.486 232 G N -2.216 106.490 108.800 -0.156 0.000 2.175 232 G HA2 -0.188 3.773 3.960 0.002 0.000 0.182 232 G HA3 -0.188 3.773 3.960 0.002 0.000 0.182 232 G C 0.118 174.915 174.900 -0.172 0.000 1.003 232 G CA -0.181 44.795 45.100 -0.207 0.000 0.666 232 G HN 0.513 nan 8.290 nan 0.000 0.506 233 C N 1.360 120.604 119.300 -0.093 0.000 2.539 233 C HA 0.659 5.120 4.460 0.002 0.000 0.392 233 C C 1.416 176.432 174.990 0.045 0.000 1.269 233 C CA -0.606 58.404 59.018 -0.015 0.000 2.250 233 C CB 0.414 28.185 27.740 0.050 0.000 2.584 233 C HN 0.546 nan 8.230 nan 0.000 0.589 234 R N 0.750 121.292 120.500 0.070 0.000 2.679 234 R HA 0.509 4.850 4.340 0.002 0.000 0.269 234 R C -0.145 176.283 176.300 0.213 0.000 1.076 234 R CA -0.077 56.111 56.100 0.146 0.000 1.160 234 R CB 0.555 30.906 30.300 0.085 0.000 1.054 234 R HN 0.728 nan 8.270 nan 0.000 0.507 235 V N -1.938 118.117 119.914 0.236 0.000 3.102 235 V HA 0.983 5.105 4.120 0.002 0.000 0.312 235 V C -0.813 175.285 176.094 0.008 0.000 1.135 235 V CA -0.962 61.410 62.300 0.120 0.000 1.022 235 V CB 1.937 33.806 31.823 0.076 0.000 1.056 235 V HN 0.898 nan 8.190 nan 0.000 0.436 236 A N 0.870 123.641 122.820 -0.080 0.000 2.606 236 A HA 0.797 5.119 4.320 0.002 0.000 0.293 236 A C -0.013 177.424 177.584 -0.244 0.000 1.082 236 A CA -0.217 51.664 52.037 -0.260 0.000 0.685 236 A CB 1.231 19.881 19.000 -0.583 0.000 1.284 236 A HN 1.649 nan 8.150 nan 0.000 0.408 237 N N -0.930 117.641 118.700 -0.215 0.000 2.714 237 N HA -0.146 4.595 4.740 0.002 0.000 0.250 237 N C 0.398 175.903 175.510 -0.008 0.000 1.117 237 N CA 1.187 54.224 53.050 -0.022 0.000 0.719 237 N CB -1.456 37.124 38.487 0.156 0.000 1.081 237 N HN 0.619 nan 8.380 nan 0.000 0.557 238 L N 0.434 121.597 121.223 -0.100 0.000 2.622 238 L HA -0.070 4.272 4.340 0.002 0.000 0.233 238 L C 2.075 178.874 176.870 -0.118 0.000 1.156 238 L CA 0.757 55.548 54.840 -0.082 0.000 0.866 238 L CB -0.140 41.853 42.059 -0.109 0.000 0.980 238 L HN 0.316 nan 8.230 nan 0.000 0.448 239 E N -0.078 119.949 120.200 -0.288 0.000 2.479 239 E HA -0.086 4.265 4.350 0.002 0.000 0.193 239 E C -0.045 176.393 176.600 -0.271 0.000 1.049 239 E CA 0.037 56.239 56.400 -0.331 0.000 0.870 239 E CB 0.102 29.411 29.700 -0.651 0.000 0.944 239 E HN 0.297 nan 8.360 nan 0.000 0.492 240 F N 2.793 122.793 119.950 0.082 0.000 2.395 240 F HA 0.354 4.882 4.527 0.002 0.000 0.347 240 F C -0.111 175.750 175.800 0.101 0.000 1.157 240 F CA -0.956 57.117 58.000 0.122 0.000 1.272 240 F CB 0.193 39.267 39.000 0.124 0.000 1.607 240 F HN -0.200 nan 8.300 nan 0.000 0.571 241 N N 2.653 121.494 118.700 0.235 0.000 2.444 241 N HA 0.130 4.871 4.740 0.002 0.000 0.262 241 N C -0.586 174.942 175.510 0.029 0.000 0.974 241 N CA -0.477 52.616 53.050 0.072 0.000 0.933 241 N CB 1.879 40.374 38.487 0.015 0.000 1.137 241 N HN 0.535 nan 8.380 nan 0.000 0.498 242 Q N 1.987 121.805 119.800 0.030 0.000 2.288 242 Q HA 0.300 4.641 4.340 0.002 0.000 0.254 242 Q C -1.221 174.731 176.000 -0.080 0.000 0.932 242 Q CA -0.133 55.736 55.803 0.111 0.000 0.902 242 Q CB 0.532 29.388 28.738 0.197 0.000 1.203 242 Q HN 0.346 nan 8.270 nan 0.000 0.415 243 F N 1.857 121.867 119.950 0.100 0.000 2.482 243 F HA 0.244 4.772 4.527 0.002 0.000 0.331 243 F C -0.002 175.868 175.800 0.117 0.000 1.115 243 F CA -0.799 57.261 58.000 0.101 0.000 0.955 243 F CB 1.290 40.286 39.000 -0.007 0.000 1.136 243 F HN 0.613 nan 8.300 nan 0.000 0.452 244 H N 4.939 124.083 119.070 0.123 0.000 2.683 244 H HA 0.219 4.776 4.556 0.002 0.000 0.339 244 H C -1.686 173.671 175.328 0.048 0.000 1.081 244 H CA -1.605 54.426 56.048 -0.028 0.000 1.432 244 H CB 1.474 31.055 29.762 -0.301 0.000 1.462 244 H HN 0.274 nan 8.280 nan 0.000 0.557 245 P HA -0.040 nan 4.420 nan 0.000 0.227 245 P C -0.307 177.051 177.300 0.097 0.000 1.161 245 P CA 0.768 63.880 63.100 0.020 0.000 0.788 245 P CB 0.427 32.082 31.700 -0.074 0.000 0.822 246 T N -2.814 111.877 114.554 0.229 0.000 3.296 246 T HA 0.706 5.058 4.350 0.002 0.000 0.333 246 T C -0.249 174.536 174.700 0.142 0.000 1.280 246 T CA -0.784 61.409 62.100 0.155 0.000 1.558 246 T CB 0.229 69.148 68.868 0.086 0.000 0.929 246 T HN 0.074 nan 8.240 nan 0.000 0.596 247 A N 3.054 125.909 122.820 0.058 0.000 2.304 247 A HA 0.761 5.083 4.320 0.002 0.000 0.301 247 A C 0.245 177.825 177.584 -0.007 0.000 1.132 247 A CA -0.845 51.159 52.037 -0.056 0.000 0.819 247 A CB 0.468 19.434 19.000 -0.058 0.000 1.094 247 A HN 0.814 nan 8.150 nan 0.000 0.492 248 L N 1.622 122.866 121.223 0.034 0.000 2.540 248 L HA 0.079 4.420 4.340 0.002 0.000 0.276 248 L C -0.413 176.510 176.870 0.087 0.000 1.212 248 L CA 0.678 55.577 54.840 0.098 0.000 0.893 248 L CB -0.279 41.878 42.059 0.164 0.000 1.138 248 L HN 0.578 nan 8.230 nan 0.000 0.491 249 Y N 5.944 126.206 120.300 -0.064 0.000 2.518 249 Y HA 0.464 5.015 4.550 0.002 0.000 0.344 249 Y C -0.643 175.279 175.900 0.038 0.000 0.982 249 Y CA -0.273 57.761 58.100 -0.110 0.000 1.234 249 Y CB -0.027 38.297 38.460 -0.227 0.000 1.114 249 Y HN 0.819 nan 8.280 nan 0.000 0.515 250 H N 5.323 124.188 119.070 -0.342 0.000 3.068 250 H HA 0.302 4.859 4.556 0.002 0.000 0.342 250 H C -2.360 172.832 175.328 -0.227 0.000 1.284 250 H CA -1.751 54.127 56.048 -0.284 0.000 1.181 250 H CB 2.231 31.924 29.762 -0.116 0.000 1.898 250 H HN 0.323 nan 8.280 nan 0.000 0.540 251 P HA -0.081 nan 4.420 nan 0.000 0.218 251 P C -0.004 177.363 177.300 0.112 0.000 1.149 251 P CA 1.106 64.153 63.100 -0.089 0.000 0.817 251 P CB 0.300 31.877 31.700 -0.205 0.000 0.785 252 Q N -1.449 118.567 119.800 0.360 0.000 2.302 252 Q HA 0.417 4.759 4.340 0.002 0.000 0.332 252 Q C 1.281 177.310 176.000 0.049 0.000 0.913 252 Q CA -0.196 55.699 55.803 0.153 0.000 1.098 252 Q CB -0.187 28.613 28.738 0.104 0.000 1.236 252 Q HN 0.059 nan 8.270 nan 0.000 0.436 253 A N 0.927 123.795 122.820 0.081 0.000 1.969 253 A HA -0.148 4.173 4.320 0.002 0.000 0.218 253 A C 0.777 178.402 177.584 0.068 0.000 1.169 253 A CA 0.817 52.878 52.037 0.040 0.000 0.635 253 A CB -0.111 18.938 19.000 0.083 0.000 0.810 253 A HN 0.555 nan 8.150 nan 0.000 0.445 254 R N -1.170 119.373 120.500 0.071 0.000 3.525 254 R HA -0.177 4.165 4.340 0.002 0.000 0.276 254 R C -0.436 175.928 176.300 0.106 0.000 1.116 254 R CA 0.507 56.654 56.100 0.078 0.000 0.745 254 R CB -2.488 27.845 30.300 0.056 0.000 1.185 254 R HN 0.725 nan 8.270 nan 0.000 0.454 255 N N -1.501 117.260 118.700 0.103 0.000 2.725 255 N HA -0.243 4.498 4.740 0.002 0.000 0.249 255 N C -0.047 175.519 175.510 0.094 0.000 1.103 255 N CA 1.532 54.634 53.050 0.086 0.000 0.707 255 N CB -1.022 37.511 38.487 0.077 0.000 1.043 255 N HN 0.303 nan 8.380 nan 0.000 0.553 256 F N 1.233 121.168 119.950 -0.026 0.000 2.589 256 F HA 0.229 4.758 4.527 0.003 0.000 0.352 256 F C 0.754 176.514 175.800 -0.067 0.000 1.168 256 F CA 0.200 58.178 58.000 -0.037 0.000 1.353 256 F CB 0.471 39.448 39.000 -0.038 0.000 1.116 256 F HN 0.028 nan 8.300 nan 0.000 0.608 257 L N 6.218 126.927 121.223 -0.856 0.000 2.346 257 L HA 0.392 4.734 4.340 0.002 0.000 0.274 257 L C -0.904 175.573 176.870 -0.656 0.000 1.007 257 L CA -0.980 53.468 54.840 -0.654 0.000 0.818 257 L CB 1.858 43.526 42.059 -0.651 0.000 1.284 257 L HN 0.434 nan 8.230 nan 0.000 0.424 258 L N 2.544 123.620 121.223 -0.244 0.000 2.261 258 L HA 0.267 4.609 4.340 0.002 0.000 0.289 258 L C 0.337 177.206 176.870 -0.002 0.000 1.059 258 L CA -0.323 54.457 54.840 -0.100 0.000 0.816 258 L CB 1.339 43.398 42.059 0.000 0.000 1.191 258 L HN 0.662 nan 8.230 nan 0.000 0.431 259 T N 1.983 116.522 114.554 -0.024 0.000 2.939 259 T HA -0.104 4.247 4.350 0.002 0.000 0.312 259 T C 1.331 176.045 174.700 0.023 0.000 1.064 259 T CA 0.149 62.274 62.100 0.042 0.000 1.136 259 T CB 0.811 69.743 68.868 0.106 0.000 1.035 259 T HN 0.620 nan 8.240 nan 0.000 0.538 260 E N 1.519 121.729 120.200 0.018 0.000 2.171 260 E HA -0.181 4.170 4.350 0.002 0.000 0.197 260 E C 2.274 178.885 176.600 0.018 0.000 0.997 260 E CA 1.197 57.588 56.400 -0.016 0.000 0.810 260 E CB -0.153 29.531 29.700 -0.026 0.000 0.738 260 E HN 0.753 nan 8.360 nan 0.000 0.467 261 A N 0.204 123.080 122.820 0.092 0.000 2.067 261 A HA -0.132 4.189 4.320 0.002 0.000 0.219 261 A C 2.018 179.714 177.584 0.186 0.000 1.158 261 A CA 0.755 52.900 52.037 0.179 0.000 0.661 261 A CB -0.423 18.744 19.000 0.278 0.000 0.801 261 A HN 0.200 nan 8.150 nan 0.000 0.452 262 L N -0.976 120.213 121.223 -0.057 0.000 2.042 262 L HA -0.221 4.121 4.340 0.002 0.000 0.210 262 L C 2.844 179.632 176.870 -0.138 0.000 1.076 262 L CA 1.670 56.310 54.840 -0.332 0.000 0.749 262 L CB -0.357 41.475 42.059 -0.377 0.000 0.893 262 L HN 0.344 nan 8.230 nan 0.000 0.432 263 R N -0.652 119.796 120.500 -0.087 0.000 2.073 263 R HA -0.069 4.272 4.340 0.002 0.000 0.229 263 R C 2.272 178.532 176.300 -0.067 0.000 1.120 263 R CA 1.123 57.171 56.100 -0.086 0.000 0.967 263 R CB -0.678 29.576 30.300 -0.076 0.000 0.862 263 R HN 0.419 nan 8.270 nan 0.000 0.436 264 G N 0.708 109.495 108.800 -0.022 0.000 2.535 264 G HA2 -0.185 3.777 3.960 0.002 0.000 0.218 264 G HA3 -0.185 3.777 3.960 0.002 0.000 0.218 264 G C 0.950 175.837 174.900 -0.022 0.000 1.122 264 G CA 0.408 45.498 45.100 -0.016 0.000 0.769 264 G HN 0.213 nan 8.290 nan 0.000 0.549 265 E N -0.093 120.105 120.200 -0.003 0.000 2.451 265 E HA 0.234 4.586 4.350 0.002 0.000 0.194 265 E C 1.547 178.092 176.600 -0.092 0.000 1.027 265 E CA 0.395 56.782 56.400 -0.022 0.000 0.914 265 E CB 0.356 30.118 29.700 0.104 0.000 1.054 265 E HN 0.391 nan 8.360 nan 0.000 0.461 266 G N 1.125 109.834 108.800 -0.151 0.000 2.179 266 G HA2 -0.261 3.701 3.960 0.002 0.000 0.220 266 G HA3 -0.261 3.701 3.960 0.002 0.000 0.220 266 G C 0.572 175.248 174.900 -0.373 0.000 0.990 266 G CA -0.023 44.914 45.100 -0.271 0.000 0.646 266 G HN 0.476 nan 8.290 nan 0.000 0.517 267 A N -0.383 122.291 122.820 -0.243 0.000 2.445 267 A HA 0.647 4.969 4.320 0.002 0.000 0.242 267 A C -0.001 177.446 177.584 -0.229 0.000 1.075 267 A CA 0.276 52.189 52.037 -0.206 0.000 0.777 267 A CB 0.286 19.218 19.000 -0.112 0.000 1.013 267 A HN 0.684 nan 8.150 nan 0.000 0.493 268 Y N -0.226 120.020 120.300 -0.089 0.000 2.534 268 Y HA 0.547 5.098 4.550 0.002 0.000 0.329 268 Y C 0.222 176.068 175.900 -0.090 0.000 1.154 268 Y CA -0.663 57.357 58.100 -0.133 0.000 1.192 268 Y CB 1.435 39.779 38.460 -0.193 0.000 1.275 268 Y HN 0.465 nan 8.280 nan 0.000 0.491 269 L N 3.276 124.502 121.223 0.005 0.000 2.280 269 L HA 0.471 4.812 4.340 0.002 0.000 0.287 269 L C -0.601 176.192 176.870 -0.128 0.000 1.023 269 L CA -0.606 54.164 54.840 -0.118 0.000 0.819 269 L CB 0.811 42.615 42.059 -0.425 0.000 1.212 269 L HN 0.505 nan 8.230 nan 0.000 0.420 270 K N 3.939 124.482 120.400 0.238 0.000 2.259 270 K HA 0.567 4.888 4.320 0.002 0.000 0.249 270 K C -0.539 176.404 176.600 0.573 0.000 0.942 270 K CA -1.030 55.464 56.287 0.345 0.000 0.816 270 K CB 2.498 35.148 32.500 0.249 0.000 1.155 270 K HN 0.501 nan 8.250 nan 0.000 0.428 271 R N 1.253 122.049 120.500 0.494 0.000 2.738 271 R HA 0.035 4.376 4.340 0.002 0.000 0.268 271 R C -1.676 174.816 176.300 0.319 0.000 1.062 271 R CA -1.479 54.823 56.100 0.338 0.000 1.158 271 R CB -0.205 30.238 30.300 0.237 0.000 1.046 271 R HN 0.335 nan 8.270 nan 0.000 0.493 272 P HA -0.201 nan 4.420 nan 0.000 0.216 272 P C 0.196 177.530 177.300 0.057 0.000 1.154 272 P CA 1.365 64.603 63.100 0.231 0.000 0.865 272 P CB 0.088 31.937 31.700 0.249 0.000 0.789 273 D N -1.434 119.005 120.400 0.064 0.000 2.265 273 D HA -0.095 4.546 4.640 0.002 0.000 0.208 273 D C 1.762 178.066 176.300 0.008 0.000 0.977 273 D CA 1.825 55.842 54.000 0.029 0.000 0.871 273 D CB -0.626 40.198 40.800 0.040 0.000 0.925 273 D HN 0.352 nan 8.370 nan 0.000 0.485 274 G N 0.293 109.110 108.800 0.028 0.000 2.179 274 G HA2 -0.233 3.728 3.960 0.002 0.000 0.220 274 G HA3 -0.233 3.728 3.960 0.002 0.000 0.220 274 G C 0.571 175.494 174.900 0.038 0.000 0.990 274 G CA 0.431 45.538 45.100 0.011 0.000 0.646 274 G HN 0.573 nan 8.290 nan 0.000 0.517 275 T N -1.113 113.478 114.554 0.062 0.000 2.913 275 T HA 0.652 5.003 4.350 0.002 0.000 0.287 275 T C 0.389 175.133 174.700 0.073 0.000 1.008 275 T CA -0.447 61.679 62.100 0.044 0.000 1.067 275 T CB 1.510 70.411 68.868 0.054 0.000 0.996 275 T HN 0.390 nan 8.240 nan 0.000 0.513 276 R N 1.841 122.321 120.500 -0.034 0.000 2.296 276 R HA 0.253 4.594 4.340 0.002 0.000 0.323 276 R C 0.516 176.812 176.300 -0.007 0.000 1.067 276 R CA -0.311 55.724 56.100 -0.109 0.000 0.946 276 R CB 0.088 30.245 30.300 -0.239 0.000 0.991 276 R HN 0.835 nan 8.270 nan 0.000 0.448 277 F N 0.594 120.597 119.950 0.089 0.000 2.698 277 F HA 0.132 4.660 4.527 0.002 0.000 0.295 277 F C 1.463 177.424 175.800 0.268 0.000 1.124 277 F CA -0.191 57.914 58.000 0.176 0.000 1.426 277 F CB -0.049 39.076 39.000 0.208 0.000 1.120 277 F HN 0.277 nan 8.300 nan 0.000 0.583 278 M N 1.612 121.134 119.600 -0.131 0.000 2.213 278 M HA 0.020 4.501 4.480 0.002 0.000 0.263 278 M C -0.819 175.578 176.300 0.161 0.000 1.062 278 M CA 0.599 55.940 55.300 0.067 0.000 1.105 278 M CB -2.285 30.222 32.600 -0.155 0.000 1.385 278 M HN 0.037 nan 8.290 nan 0.000 0.417 279 P HA -0.085 nan 4.420 nan 0.000 0.225 279 P C 0.253 177.560 177.300 0.012 0.000 1.148 279 P CA 1.059 64.178 63.100 0.030 0.000 0.779 279 P CB -0.082 31.618 31.700 -0.000 0.000 0.780 280 D N -2.287 118.133 120.400 0.033 0.000 2.347 280 D HA 0.007 4.648 4.640 0.002 0.000 0.213 280 D C 1.030 177.071 176.300 -0.431 0.000 0.985 280 D CA 0.816 54.694 54.000 -0.204 0.000 0.879 280 D CB -0.476 40.149 40.800 -0.292 0.000 0.919 280 D HN 0.244 nan 8.370 nan 0.000 0.526 281 F N -0.133 119.818 119.950 0.002 0.000 2.637 281 F HA 0.241 4.769 4.527 0.002 0.000 0.284 281 F C 0.713 176.500 175.800 -0.022 0.000 1.105 281 F CA -0.022 57.966 58.000 -0.019 0.000 1.356 281 F CB 1.063 40.062 39.000 -0.000 0.000 1.096 281 F HN -0.261 nan 8.300 nan 0.000 0.616 282 D N -0.368 120.112 120.400 0.134 0.000 2.769 282 D HA 0.069 4.710 4.640 0.002 0.000 0.219 282 D C -0.033 176.291 176.300 0.039 0.000 1.245 282 D CA -0.017 54.026 54.000 0.072 0.000 0.801 282 D CB 1.652 42.501 40.800 0.082 0.000 1.598 282 D HN 0.286 nan 8.370 nan 0.000 0.485 283 E N 1.502 121.713 120.200 0.018 0.000 2.204 283 E HA -0.093 4.259 4.350 0.002 0.000 0.194 283 E C 1.273 177.876 176.600 0.004 0.000 0.989 283 E CA 0.738 57.142 56.400 0.007 0.000 0.824 283 E CB 0.054 29.756 29.700 0.002 0.000 0.756 283 E HN 0.245 nan 8.360 nan 0.000 0.477 284 R N 0.980 121.483 120.500 0.004 0.000 2.316 284 R HA 0.088 4.429 4.340 0.002 0.000 0.202 284 R C 1.333 177.626 176.300 -0.011 0.000 1.029 284 R CA 0.366 56.463 56.100 -0.005 0.000 1.018 284 R CB -0.313 29.983 30.300 -0.007 0.000 0.888 284 R HN 0.316 nan 8.270 nan 0.000 0.471 285 G N 1.777 110.576 108.800 -0.003 0.000 2.622 285 G HA2 -0.433 3.528 3.960 0.002 0.000 0.307 285 G HA3 -0.433 3.528 3.960 0.002 0.000 0.307 285 G C 0.569 175.443 174.900 -0.043 0.000 1.226 285 G CA 0.706 45.796 45.100 -0.016 0.000 0.997 285 G HN 0.385 nan 8.290 nan 0.000 0.551 286 E N 0.566 120.731 120.200 -0.059 0.000 2.472 286 E HA 0.177 4.529 4.350 0.002 0.000 0.200 286 E C 2.203 178.763 176.600 -0.066 0.000 1.046 286 E CA 0.797 57.148 56.400 -0.080 0.000 0.871 286 E CB -0.072 29.576 29.700 -0.087 0.000 0.806 286 E HN 0.460 nan 8.360 nan 0.000 0.533 287 L N -0.540 120.652 121.223 -0.051 0.000 2.728 287 L HA 0.358 4.699 4.340 0.002 0.000 0.238 287 L C 0.772 177.621 176.870 -0.034 0.000 1.143 287 L CA -0.585 54.228 54.840 -0.044 0.000 0.937 287 L CB 0.075 42.110 42.059 -0.040 0.000 1.225 287 L HN -0.055 nan 8.230 nan 0.000 0.507 288 A N 0.783 123.585 122.820 -0.031 0.000 2.536 288 A HA 0.284 4.605 4.320 0.002 0.000 0.234 288 A C -2.097 175.468 177.584 -0.032 0.000 1.076 288 A CA -0.627 51.397 52.037 -0.023 0.000 0.769 288 A CB -0.548 18.443 19.000 -0.014 0.000 1.020 288 A HN 0.008 nan 8.150 nan 0.000 0.508 289 P HA 0.035 nan 4.420 nan 0.000 0.266 289 P C 0.788 178.060 177.300 -0.046 0.000 1.195 289 P CA -0.001 63.081 63.100 -0.031 0.000 0.768 289 P CB 0.510 32.199 31.700 -0.018 0.000 0.838 290 R N 2.394 122.861 120.500 -0.054 0.000 2.119 290 R HA -0.252 4.090 4.340 0.002 0.000 0.246 290 R C 0.852 177.113 176.300 -0.065 0.000 1.146 290 R CA 1.980 58.035 56.100 -0.075 0.000 0.962 290 R CB -1.185 29.059 30.300 -0.094 0.000 0.863 290 R HN 0.308 nan 8.270 nan 0.000 0.442 291 D N 0.704 121.078 120.400 -0.044 0.000 2.178 291 D HA -0.066 4.575 4.640 0.002 0.000 0.201 291 D C 2.029 178.256 176.300 -0.121 0.000 0.980 291 D CA 1.175 55.144 54.000 -0.052 0.000 0.842 291 D CB -0.094 40.695 40.800 -0.018 0.000 0.948 291 D HN 0.356 nan 8.370 nan 0.000 0.472 292 I N 0.150 120.655 120.570 -0.109 0.000 2.233 292 I HA -0.198 3.974 4.170 0.002 0.000 0.243 292 I C 2.343 178.386 176.117 -0.124 0.000 1.093 292 I CA 0.455 61.679 61.300 -0.126 0.000 1.380 292 I CB -0.108 37.854 38.000 -0.063 0.000 1.067 292 I HN -0.119 nan 8.210 nan 0.000 0.413 293 V N 1.320 121.180 119.914 -0.090 0.000 2.287 293 V HA -0.344 3.777 4.120 0.002 0.000 0.248 293 V C 2.761 178.799 176.094 -0.094 0.000 1.053 293 V CA 2.157 64.412 62.300 -0.075 0.000 1.027 293 V CB -1.192 30.595 31.823 -0.061 0.000 0.646 293 V HN 0.508 nan 8.190 nan 0.000 0.447 294 A N -0.140 122.618 122.820 -0.103 0.000 1.908 294 A HA -0.252 4.069 4.320 0.002 0.000 0.218 294 A C 2.368 179.831 177.584 -0.203 0.000 1.181 294 A CA 2.054 54.023 52.037 -0.114 0.000 0.627 294 A CB -0.524 18.428 19.000 -0.080 0.000 0.818 294 A HN 0.519 nan 8.150 nan 0.000 0.445 295 R N -0.644 119.704 120.500 -0.254 0.000 2.115 295 R HA -0.016 4.325 4.340 0.002 0.000 0.230 295 R C 2.398 178.503 176.300 -0.326 0.000 1.111 295 R CA 1.121 57.032 56.100 -0.315 0.000 0.976 295 R CB -0.373 29.672 30.300 -0.424 0.000 0.870 295 R HN 0.529 nan 8.270 nan 0.000 0.445 296 A N 0.899 123.460 122.820 -0.431 0.000 1.897 296 A HA -0.092 4.229 4.320 0.002 0.000 0.215 296 A C 2.092 179.285 177.584 -0.652 0.000 1.181 296 A CA 1.011 52.494 52.037 -0.923 0.000 0.620 296 A CB -0.371 17.998 19.000 -1.052 0.000 0.821 296 A HN 0.160 nan 8.150 nan 0.000 0.443 297 I N -0.133 120.219 120.570 -0.364 0.000 2.163 297 I HA -0.271 3.900 4.170 0.002 0.000 0.243 297 I C 2.303 178.267 176.117 -0.255 0.000 1.085 297 I CA 1.885 62.980 61.300 -0.342 0.000 1.347 297 I CB -0.401 37.523 38.000 -0.126 0.000 1.044 297 I HN 0.347 nan 8.210 nan 0.000 0.408 298 D N 0.085 120.368 120.400 -0.194 0.000 2.104 298 D HA -0.279 4.362 4.640 0.002 0.000 0.194 298 D C 2.068 178.293 176.300 -0.125 0.000 0.994 298 D CA 1.712 55.622 54.000 -0.149 0.000 0.830 298 D CB -0.057 40.590 40.800 -0.255 0.000 0.959 298 D HN 0.380 nan 8.370 nan 0.000 0.452 299 H N 0.132 119.077 119.070 -0.209 0.000 2.253 299 H HA -0.098 4.459 4.556 0.002 0.000 0.296 299 H C 1.980 177.244 175.328 -0.106 0.000 1.074 299 H CA 2.227 58.206 56.048 -0.114 0.000 1.263 299 H CB 0.084 29.825 29.762 -0.035 0.000 1.363 299 H HN 0.042 nan 8.280 nan 0.000 0.489 300 E N 0.299 120.491 120.200 -0.013 0.000 2.070 300 E HA -0.228 4.123 4.350 0.002 0.000 0.197 300 E C 2.438 178.952 176.600 -0.144 0.000 1.004 300 E CA 1.556 57.889 56.400 -0.111 0.000 0.805 300 E CB -0.413 29.009 29.700 -0.463 0.000 0.744 300 E HN 0.616 nan 8.360 nan 0.000 0.451 301 M N 0.351 119.850 119.600 -0.169 0.000 2.106 301 M HA -0.220 4.262 4.480 0.002 0.000 0.259 301 M C 2.216 178.471 176.300 -0.075 0.000 1.068 301 M CA 1.682 56.913 55.300 -0.114 0.000 1.100 301 M CB -0.224 32.333 32.600 -0.072 0.000 1.351 301 M HN -0.028 nan 8.290 nan 0.000 0.404 302 K N -0.696 119.650 120.400 -0.090 0.000 2.076 302 K HA -0.060 4.261 4.320 0.002 0.000 0.204 302 K C 2.110 178.644 176.600 -0.109 0.000 1.051 302 K CA 0.761 56.994 56.287 -0.091 0.000 0.949 302 K CB -0.141 32.287 32.500 -0.121 0.000 0.726 302 K HN 0.219 nan 8.250 nan 0.000 0.443 303 R N 0.904 121.313 120.500 -0.151 0.000 2.120 303 R HA -0.051 4.290 4.340 0.002 0.000 0.234 303 R C 1.561 177.840 176.300 -0.036 0.000 1.123 303 R CA 1.152 57.190 56.100 -0.103 0.000 0.975 303 R CB 0.065 30.329 30.300 -0.060 0.000 0.866 303 R HN 0.138 nan 8.270 nan 0.000 0.446 304 L N -0.899 120.306 121.223 -0.031 0.000 2.640 304 L HA 0.298 4.640 4.340 0.002 0.000 0.230 304 L C 0.880 177.743 176.870 -0.011 0.000 1.123 304 L CA 0.274 55.107 54.840 -0.011 0.000 0.900 304 L CB 0.799 42.854 42.059 -0.007 0.000 1.146 304 L HN 0.434 nan 8.230 nan 0.000 0.484 305 G N 1.259 110.046 108.800 -0.021 0.000 2.273 305 G HA2 -0.261 3.700 3.960 0.002 0.000 0.280 305 G HA3 -0.261 3.700 3.960 0.002 0.000 0.280 305 G C 0.285 175.174 174.900 -0.018 0.000 1.047 305 G CA 0.320 45.412 45.100 -0.014 0.000 0.869 305 G HN 0.483 nan 8.290 nan 0.000 0.502 306 A N -0.899 121.899 122.820 -0.036 0.000 2.293 306 A HA 0.700 5.022 4.320 0.002 0.000 0.302 306 A C 1.040 178.562 177.584 -0.103 0.000 1.119 306 A CA 0.307 52.314 52.037 -0.049 0.000 0.823 306 A CB 0.720 19.689 19.000 -0.052 0.000 1.097 306 A HN 0.097 nan 8.150 nan 0.000 0.491 307 D N -0.605 119.710 120.400 -0.141 0.000 2.213 307 D HA 0.074 4.715 4.640 0.002 0.000 0.205 307 D C 0.774 176.710 176.300 -0.608 0.000 0.961 307 D CA 1.788 55.627 54.000 -0.268 0.000 0.853 307 D CB -0.087 40.604 40.800 -0.183 0.000 0.967 307 D HN 0.772 nan 8.370 nan 0.000 0.496 308 C N -2.655 116.303 119.300 -0.570 0.000 3.293 308 C HA 0.749 5.211 4.460 0.002 0.000 0.362 308 C C -0.653 174.050 174.990 -0.478 0.000 1.539 308 C CA -0.996 57.621 59.018 -0.668 0.000 1.201 308 C CB 1.313 28.485 27.740 -0.948 0.000 1.770 308 C HN -0.085 nan 8.230 nan 0.000 0.440 309 M N -0.087 119.207 119.600 -0.509 0.000 2.826 309 M HA 0.759 5.241 4.480 0.002 0.000 0.284 309 M C -1.463 174.533 176.300 -0.506 0.000 1.191 309 M CA -0.393 54.730 55.300 -0.296 0.000 0.745 309 M CB 1.327 33.878 32.600 -0.081 0.000 1.750 309 M HN 0.820 nan 8.290 nan 0.000 0.434 310 F N 0.484 120.522 119.950 0.147 0.000 2.601 310 F HA 0.616 5.145 4.527 0.002 0.000 0.309 310 F C -0.851 175.026 175.800 0.128 0.000 1.089 310 F CA -0.844 57.230 58.000 0.124 0.000 0.940 310 F CB 1.607 40.678 39.000 0.118 0.000 1.273 310 F HN 0.231 nan 8.300 nan 0.000 0.450 311 L N 3.007 124.389 121.223 0.266 0.000 2.319 311 L HA 0.583 4.925 4.340 0.002 0.000 0.281 311 L C -1.378 175.603 176.870 0.185 0.000 1.005 311 L CA -0.164 54.781 54.840 0.174 0.000 0.828 311 L CB 1.016 43.132 42.059 0.096 0.000 1.227 311 L HN 0.508 nan 8.230 nan 0.000 0.415 312 D N 4.495 125.009 120.400 0.189 0.000 2.620 312 D HA 0.361 5.003 4.640 0.002 0.000 0.252 312 D C -0.064 176.363 176.300 0.211 0.000 1.207 312 D CA -0.242 53.888 54.000 0.217 0.000 0.884 312 D CB 1.096 42.084 40.800 0.314 0.000 1.262 312 D HN 0.510 nan 8.370 nan 0.000 0.552 313 I N 1.103 121.761 120.570 0.146 0.000 3.805 313 I HA 0.275 4.446 4.170 0.002 0.000 0.337 313 I C 1.409 177.634 176.117 0.181 0.000 1.539 313 I CA -0.426 60.941 61.300 0.112 0.000 1.176 313 I CB 0.637 38.656 38.000 0.032 0.000 1.248 313 I HN 0.020 nan 8.210 nan 0.000 0.437 314 S N 0.864 116.715 115.700 0.252 0.000 2.335 314 S HA -0.111 4.360 4.470 0.002 0.000 0.217 314 S C 1.895 176.563 174.600 0.113 0.000 1.032 314 S CA 1.031 59.299 58.200 0.112 0.000 0.985 314 S CB -0.385 62.801 63.200 -0.022 0.000 0.896 314 S HN 0.631 nan 8.310 nan 0.000 0.445 315 H N 0.886 120.001 119.070 0.075 0.000 2.509 315 H HA -0.099 4.458 4.556 0.003 0.000 0.293 315 H C 0.217 175.559 175.328 0.022 0.000 1.125 315 H CA 0.861 56.951 56.048 0.071 0.000 1.188 315 H CB -0.182 29.671 29.762 0.150 0.000 1.349 315 H HN 0.227 nan 8.280 nan 0.000 0.528 316 K N 0.973 121.450 120.400 0.128 0.000 2.259 316 K HA 0.288 4.609 4.320 0.002 0.000 0.249 316 K C -2.609 174.006 176.600 0.024 0.000 0.942 316 K CA -2.217 54.074 56.287 0.007 0.000 0.816 316 K CB 1.444 33.912 32.500 -0.052 0.000 1.155 316 K HN -0.135 nan 8.250 nan 0.000 0.428 317 P HA -0.186 nan 4.420 nan 0.000 0.260 317 P C 0.301 177.872 177.300 0.452 0.000 1.147 317 P CA 0.520 63.749 63.100 0.216 0.000 0.758 317 P CB 0.293 32.142 31.700 0.249 0.000 0.744 318 A N 5.103 128.114 122.820 0.320 0.000 1.849 318 A HA -0.263 4.058 4.320 0.002 0.000 0.216 318 A C 1.872 179.518 177.584 0.103 0.000 1.225 318 A CA 2.164 54.311 52.037 0.183 0.000 0.653 318 A CB -1.361 17.712 19.000 0.120 0.000 0.844 318 A HN 0.470 nan 8.150 nan 0.000 0.453 319 D N -1.220 119.194 120.400 0.023 0.000 2.265 319 D HA -0.111 4.530 4.640 0.002 0.000 0.208 319 D C 1.539 177.723 176.300 -0.193 0.000 0.977 319 D CA 0.830 54.744 54.000 -0.143 0.000 0.871 319 D CB -0.378 40.327 40.800 -0.158 0.000 0.925 319 D HN 0.470 nan 8.370 nan 0.000 0.485 320 F N 0.421 120.368 119.950 -0.006 0.000 2.171 320 F HA -0.111 4.417 4.527 0.002 0.000 0.300 320 F C 2.279 178.205 175.800 0.210 0.000 1.090 320 F CA 0.722 58.772 58.000 0.082 0.000 1.293 320 F CB -0.219 38.874 39.000 0.156 0.000 1.013 320 F HN -0.039 nan 8.300 nan 0.000 0.486 321 I N -0.719 120.062 120.570 0.353 0.000 2.233 321 I HA -0.211 3.960 4.170 0.002 0.000 0.243 321 I C 2.432 178.634 176.117 0.141 0.000 1.093 321 I CA 1.026 62.522 61.300 0.326 0.000 1.380 321 I CB -0.453 37.695 38.000 0.247 0.000 1.067 321 I HN -0.080 nan 8.210 nan 0.000 0.413 322 R N 0.582 121.028 120.500 -0.090 0.000 2.103 322 R HA -0.240 4.101 4.340 0.002 0.000 0.242 322 R C 2.296 178.488 176.300 -0.180 0.000 1.142 322 R CA 1.778 57.728 56.100 -0.249 0.000 0.960 322 R CB -0.357 29.764 30.300 -0.299 0.000 0.858 322 R HN 0.545 nan 8.270 nan 0.000 0.439 323 Q N -1.223 118.431 119.800 -0.244 0.000 2.137 323 Q HA -0.085 4.256 4.340 0.002 0.000 0.198 323 Q C 1.810 177.623 176.000 -0.311 0.000 0.960 323 Q CA 0.919 56.525 55.803 -0.327 0.000 0.847 323 Q CB 0.017 28.448 28.738 -0.512 0.000 0.915 323 Q HN 0.544 nan 8.270 nan 0.000 0.448 324 H N -1.115 117.880 119.070 -0.125 0.000 2.431 324 H HA 0.086 4.644 4.556 0.002 0.000 0.295 324 H C 0.152 175.086 175.328 -0.657 0.000 1.038 324 H CA 0.788 56.602 56.048 -0.390 0.000 1.360 324 H CB 0.416 29.962 29.762 -0.360 0.000 1.433 324 H HN 0.164 nan 8.280 nan 0.000 0.536 325 F N -0.037 120.011 119.950 0.164 0.000 2.566 325 F HA 0.295 4.823 4.527 0.002 0.000 0.347 325 F C -1.955 173.937 175.800 0.153 0.000 1.515 325 F CA -1.978 56.116 58.000 0.157 0.000 1.103 325 F CB 1.402 40.512 39.000 0.184 0.000 1.385 325 F HN -0.066 nan 8.300 nan 0.000 0.560 326 P HA -0.209 nan 4.420 nan 0.000 0.213 326 P C 2.035 179.477 177.300 0.238 0.000 1.170 326 P CA 1.872 65.081 63.100 0.182 0.000 0.898 326 P CB 0.015 31.760 31.700 0.076 0.000 0.787 327 M N -2.303 117.414 119.600 0.195 0.000 2.260 327 M HA -0.135 4.346 4.480 0.002 0.000 0.261 327 M C 1.943 178.360 176.300 0.196 0.000 1.066 327 M CA 2.053 57.458 55.300 0.175 0.000 1.082 327 M CB -1.354 31.352 32.600 0.177 0.000 1.388 327 M HN -0.065 nan 8.290 nan 0.000 0.419 328 I N -0.860 119.890 120.570 0.301 0.000 2.385 328 I HA -0.165 4.006 4.170 0.002 0.000 0.244 328 I C 2.660 178.874 176.117 0.162 0.000 1.089 328 I CA 0.739 62.215 61.300 0.294 0.000 1.410 328 I CB -0.453 37.792 38.000 0.408 0.000 1.117 328 I HN 0.108 nan 8.210 nan 0.000 0.429 329 Y N 2.412 122.785 120.300 0.122 0.000 2.030 329 Y HA -0.375 4.175 4.550 0.001 0.000 0.272 329 Y C 2.564 178.472 175.900 0.014 0.000 1.185 329 Y CA 2.030 60.176 58.100 0.076 0.000 1.120 329 Y CB -0.243 38.278 38.460 0.101 0.000 0.955 329 Y HN 0.149 nan 8.280 nan 0.000 0.495 330 E N 0.308 120.572 120.200 0.106 0.000 2.031 330 E HA -0.268 4.083 4.350 0.002 0.000 0.193 330 E C 2.222 178.723 176.600 -0.165 0.000 0.994 330 E CA 1.612 57.984 56.400 -0.046 0.000 0.800 330 E CB -0.454 29.284 29.700 0.062 0.000 0.752 330 E HN 0.468 nan 8.360 nan 0.000 0.447 331 K N 1.181 121.475 120.400 -0.176 0.000 2.020 331 K HA -0.164 4.157 4.320 0.002 0.000 0.212 331 K C 2.320 178.720 176.600 -0.333 0.000 1.050 331 K CA 1.292 57.384 56.287 -0.324 0.000 0.929 331 K CB -0.293 31.846 32.500 -0.602 0.000 0.714 331 K HN 0.023 nan 8.250 nan 0.000 0.443 332 L N 0.558 121.604 121.223 -0.295 0.000 2.131 332 L HA -0.163 4.178 4.340 0.002 0.000 0.210 332 L C 2.397 179.124 176.870 -0.238 0.000 1.092 332 L CA 0.322 55.018 54.840 -0.240 0.000 0.759 332 L CB -0.467 41.512 42.059 -0.135 0.000 0.903 332 L HN 0.266 nan 8.230 nan 0.000 0.435 333 L N 0.580 121.618 121.223 -0.309 0.000 2.017 333 L HA -0.095 4.246 4.340 0.002 0.000 0.208 333 L C 2.277 179.036 176.870 -0.185 0.000 1.073 333 L CA 2.038 56.703 54.840 -0.292 0.000 0.745 333 L CB -1.181 40.648 42.059 -0.383 0.000 0.894 333 L HN 0.153 nan 8.230 nan 0.000 0.432 334 G N -1.413 107.278 108.800 -0.182 0.000 2.807 334 G HA2 -0.061 3.900 3.960 0.002 0.000 0.207 334 G HA3 -0.061 3.900 3.960 0.002 0.000 0.207 334 G C 1.185 175.999 174.900 -0.143 0.000 1.151 334 G CA 0.509 45.526 45.100 -0.139 0.000 0.800 334 G HN 0.439 nan 8.290 nan 0.000 0.523 335 L N -1.132 119.990 121.223 -0.169 0.000 3.086 335 L HA 0.320 4.662 4.340 0.002 0.000 0.274 335 L C 1.567 178.400 176.870 -0.061 0.000 1.184 335 L CA 0.306 55.036 54.840 -0.183 0.000 1.002 335 L CB 0.706 42.491 42.059 -0.456 0.000 1.383 335 L HN 0.245 nan 8.230 nan 0.000 0.582 336 G N 1.467 110.226 108.800 -0.069 0.000 2.130 336 G HA2 -0.236 3.726 3.960 0.002 0.000 0.216 336 G HA3 -0.236 3.726 3.960 0.002 0.000 0.216 336 G C -0.159 174.731 174.900 -0.017 0.000 0.999 336 G CA -0.216 44.868 45.100 -0.027 0.000 0.686 336 G HN 0.232 nan 8.290 nan 0.000 0.515 337 I N 0.810 121.348 120.570 -0.054 0.000 2.406 337 I HA 0.357 4.528 4.170 0.002 0.000 0.290 337 I C -0.792 175.272 176.117 -0.087 0.000 0.999 337 I CA -0.824 60.457 61.300 -0.031 0.000 1.124 337 I CB 1.845 39.843 38.000 -0.003 0.000 1.289 337 I HN 0.006 nan 8.210 nan 0.000 0.441 338 D N 6.074 126.446 120.400 -0.047 0.000 2.373 338 D HA 0.114 4.755 4.640 0.002 0.000 0.227 338 D C 0.654 176.976 176.300 0.037 0.000 1.091 338 D CA -0.440 53.526 54.000 -0.057 0.000 0.840 338 D CB 1.712 42.515 40.800 0.005 0.000 1.060 338 D HN 0.377 nan 8.370 nan 0.000 0.502 339 L N 3.949 125.209 121.223 0.062 0.000 2.551 339 L HA -0.077 4.265 4.340 0.002 0.000 0.230 339 L C 1.671 178.665 176.870 0.206 0.000 1.163 339 L CA 1.628 56.563 54.840 0.158 0.000 0.826 339 L CB -0.295 41.905 42.059 0.236 0.000 0.943 339 L HN 0.357 nan 8.230 nan 0.000 0.452 340 T N -1.390 113.308 114.554 0.239 0.000 3.035 340 T HA 0.000 4.352 4.350 0.002 0.000 0.259 340 T C 1.395 176.168 174.700 0.122 0.000 1.078 340 T CA 1.075 63.299 62.100 0.207 0.000 1.132 340 T CB 0.115 69.138 68.868 0.257 0.000 0.900 340 T HN 0.484 nan 8.240 nan 0.000 0.480 341 Q N 0.169 120.021 119.800 0.087 0.000 2.113 341 Q HA 0.200 4.541 4.340 0.002 0.000 0.225 341 Q C -0.350 175.657 176.000 0.011 0.000 0.786 341 Q CA -0.079 55.747 55.803 0.039 0.000 0.989 341 Q CB 1.185 29.944 28.738 0.035 0.000 1.174 341 Q HN 0.594 nan 8.270 nan 0.000 0.470 342 E N -0.119 120.101 120.200 0.034 0.000 2.408 342 E HA 0.509 4.860 4.350 0.002 0.000 0.275 342 E C -2.981 173.657 176.600 0.063 0.000 0.935 342 E CA -2.575 53.838 56.400 0.021 0.000 0.775 342 E CB 1.361 31.075 29.700 0.022 0.000 1.277 342 E HN -0.256 nan 8.360 nan 0.000 0.455 343 P HA 0.078 nan 4.420 nan 0.000 0.272 343 P C -0.921 176.544 177.300 0.275 0.000 1.223 343 P CA -0.393 62.802 63.100 0.158 0.000 0.784 343 P CB 0.590 32.297 31.700 0.011 0.000 0.923 344 V N 4.531 124.641 119.914 0.327 0.000 2.417 344 V HA 0.341 4.462 4.120 0.002 0.000 0.291 344 V C -2.120 174.151 176.094 0.295 0.000 1.024 344 V CA -2.123 60.342 62.300 0.276 0.000 0.861 344 V CB 1.428 33.351 31.823 0.167 0.000 0.985 344 V HN 0.553 nan 8.190 nan 0.000 0.436 345 P HA 0.408 nan 4.420 nan 0.000 0.271 345 P C -0.888 176.367 177.300 -0.076 0.000 1.216 345 P CA 0.094 63.103 63.100 -0.152 0.000 0.771 345 P CB 0.775 32.508 31.700 0.054 0.000 0.864 346 I N 0.641 121.076 120.570 -0.226 0.000 2.913 346 I HA 0.765 4.936 4.170 0.002 0.000 0.302 346 I C -0.633 175.346 176.117 -0.231 0.000 1.246 346 I CA -1.415 59.817 61.300 -0.115 0.000 1.010 346 I CB 2.393 40.370 38.000 -0.038 0.000 1.259 346 I HN 0.191 nan 8.210 nan 0.000 0.434 347 V N 0.320 120.106 119.914 -0.213 0.000 3.078 347 V HA 0.798 4.919 4.120 0.002 0.000 0.311 347 V C -2.919 173.135 176.094 -0.067 0.000 1.138 347 V CA -2.345 59.791 62.300 -0.273 0.000 1.007 347 V CB 1.612 33.020 31.823 -0.693 0.000 1.045 347 V HN 0.688 nan 8.190 nan 0.000 0.432 348 P HA 0.570 nan 4.420 nan 0.000 0.272 348 P C -0.775 176.785 177.300 0.434 0.000 1.230 348 P CA 0.097 63.370 63.100 0.290 0.000 0.788 348 P CB 0.804 32.719 31.700 0.358 0.000 0.949 349 A N 1.271 124.370 122.820 0.466 0.000 2.427 349 A HA 0.670 4.991 4.320 0.002 0.000 0.298 349 A C -0.598 177.228 177.584 0.403 0.000 1.036 349 A CA -0.771 51.540 52.037 0.456 0.000 0.701 349 A CB 1.127 20.255 19.000 0.212 0.000 1.250 349 A HN 0.522 nan 8.150 nan 0.000 0.412 350 A N 1.150 124.166 122.820 0.326 0.000 2.524 350 A HA 0.391 4.712 4.320 0.002 0.000 0.250 350 A C 0.626 178.236 177.584 0.044 0.000 1.078 350 A CA 0.822 52.707 52.037 -0.253 0.000 0.761 350 A CB -0.313 18.531 19.000 -0.260 0.000 1.012 350 A HN 1.116 nan 8.150 nan 0.000 0.500 351 H N 1.062 120.062 119.070 -0.117 0.000 2.735 351 H HA 0.235 4.792 4.556 0.002 0.000 0.250 351 H C -0.988 174.402 175.328 0.104 0.000 0.948 351 H CA 0.342 56.413 56.048 0.039 0.000 1.137 351 H CB 0.656 30.485 29.762 0.113 0.000 1.440 351 H HN 0.727 nan 8.280 nan 0.000 0.444 352 Y N 0.911 121.139 120.300 -0.120 0.000 2.482 352 Y HA 0.241 4.792 4.550 0.002 0.000 0.334 352 Y C -1.170 174.671 175.900 -0.098 0.000 1.091 352 Y CA -0.710 57.292 58.100 -0.163 0.000 1.027 352 Y CB 1.984 40.309 38.460 -0.225 0.000 1.306 352 Y HN -0.151 nan 8.280 nan 0.000 0.446 353 T N 5.129 119.272 114.554 -0.686 0.000 2.762 353 T HA 0.177 4.528 4.350 0.002 0.000 0.303 353 T C 0.513 174.989 174.700 -0.375 0.000 0.977 353 T CA -0.292 61.588 62.100 -0.367 0.000 0.961 353 T CB 0.182 68.890 68.868 -0.267 0.000 0.944 353 T HN 0.868 nan 8.240 nan 0.000 0.481 354 C N 3.177 122.465 119.300 -0.019 0.000 2.468 354 C HA 0.218 4.679 4.460 0.002 0.000 0.277 354 C C 1.999 177.132 174.990 0.239 0.000 1.400 354 C CA -0.106 58.990 59.018 0.130 0.000 1.770 354 C CB -1.052 26.830 27.740 0.236 0.000 1.905 354 C HN 0.992 nan 8.230 nan 0.000 0.519 355 G N -1.051 107.865 108.800 0.193 0.000 2.583 355 G HA2 0.627 4.588 3.960 0.002 0.000 0.280 355 G HA3 0.627 4.588 3.960 0.002 0.000 0.280 355 G C -0.064 174.918 174.900 0.137 0.000 1.376 355 G CA 0.475 45.713 45.100 0.229 0.000 1.043 355 G HN 0.796 nan 8.290 nan 0.000 0.538 356 G N -2.745 106.132 108.800 0.127 0.000 2.339 356 G HA2 0.353 4.314 3.960 0.002 0.000 0.275 356 G HA3 0.353 4.314 3.960 0.002 0.000 0.275 356 G C -1.068 173.905 174.900 0.121 0.000 1.323 356 G CA -0.144 45.006 45.100 0.084 0.000 0.927 356 G HN 1.136 nan 8.290 nan 0.000 0.486 357 V N 2.031 122.007 119.914 0.102 0.000 2.529 357 V HA 0.300 4.422 4.120 0.002 0.000 0.292 357 V C 1.255 177.427 176.094 0.131 0.000 1.028 357 V CA 0.364 62.731 62.300 0.112 0.000 1.074 357 V CB 0.815 32.687 31.823 0.082 0.000 0.958 357 V HN 0.581 nan 8.190 nan 0.000 0.481 358 M N 4.981 124.668 119.600 0.145 0.000 2.228 358 M HA 0.404 4.885 4.480 0.002 0.000 0.351 358 M C -0.495 175.854 176.300 0.081 0.000 1.233 358 M CA 0.334 55.740 55.300 0.177 0.000 1.129 358 M CB 1.000 33.705 32.600 0.175 0.000 1.604 358 M HN 0.441 nan 8.290 nan 0.000 0.457 359 V N 1.814 121.757 119.914 0.047 0.000 3.087 359 V HA 0.317 4.439 4.120 0.002 0.000 0.306 359 V C -0.866 175.225 176.094 -0.004 0.000 1.187 359 V CA -0.785 61.514 62.300 -0.001 0.000 0.999 359 V CB 2.677 34.478 31.823 -0.037 0.000 1.049 359 V HN 0.987 nan 8.190 nan 0.000 0.431 360 D N 0.914 121.318 120.400 0.007 0.000 2.539 360 D HA 0.223 4.864 4.640 0.002 0.000 0.276 360 D C 0.605 176.905 176.300 -0.000 0.000 1.206 360 D CA -0.368 53.623 54.000 -0.014 0.000 1.081 360 D CB 0.513 41.295 40.800 -0.029 0.000 1.142 360 D HN 0.365 nan 8.370 nan 0.000 0.595 361 D N -1.275 119.007 120.400 -0.197 0.000 2.239 361 D HA -0.174 4.468 4.640 0.002 0.000 0.202 361 D C 1.248 177.252 176.300 -0.494 0.000 0.993 361 D CA 1.246 54.911 54.000 -0.557 0.000 0.874 361 D CB -0.163 39.983 40.800 -1.091 0.000 0.922 361 D HN 0.442 nan 8.370 nan 0.000 0.464 362 H N -1.218 117.831 119.070 -0.034 0.000 2.526 362 H HA 0.300 4.857 4.556 0.002 0.000 0.274 362 H C 1.513 176.975 175.328 0.223 0.000 0.999 362 H CA 0.733 56.802 56.048 0.035 0.000 1.157 362 H CB 0.538 30.314 29.762 0.024 0.000 1.407 362 H HN 0.165 nan 8.280 nan 0.000 0.568 363 G N 1.657 110.660 108.800 0.337 0.000 2.143 363 G HA2 -0.301 3.661 3.960 0.002 0.000 0.248 363 G HA3 -0.301 3.661 3.960 0.002 0.000 0.248 363 G C 0.271 175.304 174.900 0.222 0.000 0.991 363 G CA -0.204 45.085 45.100 0.315 0.000 0.689 363 G HN 0.323 nan 8.290 nan 0.000 0.522 364 R N 0.865 121.393 120.500 0.046 0.000 2.390 364 R HA 0.511 4.852 4.340 0.002 0.000 0.291 364 R C 1.228 177.441 176.300 -0.144 0.000 1.070 364 R CA 0.388 56.325 56.100 -0.271 0.000 1.014 364 R CB 0.741 30.900 30.300 -0.235 0.000 1.007 364 R HN 0.429 nan 8.270 nan 0.000 0.466 365 T N -2.215 112.228 114.554 -0.185 0.000 2.867 365 T HA 0.117 4.469 4.350 0.002 0.000 0.286 365 T C 0.730 175.375 174.700 -0.091 0.000 1.022 365 T CA -0.768 61.279 62.100 -0.089 0.000 0.933 365 T CB 0.659 69.489 68.868 -0.064 0.000 1.280 365 T HN 0.372 nan 8.240 nan 0.000 0.566 366 D N -0.267 120.100 120.400 -0.056 0.000 2.363 366 D HA 0.115 4.756 4.640 0.002 0.000 0.220 366 D C 0.063 176.320 176.300 -0.070 0.000 0.994 366 D CA 0.457 54.425 54.000 -0.054 0.000 0.890 366 D CB -0.007 40.769 40.800 -0.039 0.000 0.906 366 D HN 0.241 nan 8.370 nan 0.000 0.530 367 V N 1.581 121.444 119.914 -0.085 0.000 2.350 367 V HA 0.064 4.185 4.120 0.002 0.000 0.285 367 V C 0.298 176.329 176.094 -0.106 0.000 1.014 367 V CA -1.077 61.175 62.300 -0.080 0.000 0.831 367 V CB 1.833 33.620 31.823 -0.061 0.000 1.000 367 V HN -0.027 nan 8.190 nan 0.000 0.433 368 E N 3.535 123.679 120.200 -0.094 0.000 2.760 368 E HA 0.090 4.442 4.350 0.002 0.000 0.268 368 E C 1.398 177.946 176.600 -0.088 0.000 0.935 368 E CA 1.334 57.675 56.400 -0.099 0.000 0.960 368 E CB 0.296 29.963 29.700 -0.055 0.000 0.931 368 E HN 1.090 nan 8.360 nan 0.000 0.483 369 G N 3.046 111.789 108.800 -0.096 0.000 2.234 369 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 369 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 369 G C -0.068 174.841 174.900 0.015 0.000 0.987 369 G CA 0.343 45.440 45.100 -0.005 0.000 0.625 369 G HN 0.533 nan 8.290 nan 0.000 0.532 370 L N 1.407 122.561 121.223 -0.115 0.000 2.264 370 L HA 0.806 5.148 4.340 0.002 0.000 0.289 370 L C -0.279 176.497 176.870 -0.156 0.000 1.044 370 L CA -1.608 53.203 54.840 -0.047 0.000 0.807 370 L CB 0.446 42.477 42.059 -0.047 0.000 1.192 370 L HN 0.138 nan 8.230 nan 0.000 0.425 371 Y N 3.520 123.808 120.300 -0.020 0.000 2.631 371 Y HA 0.857 5.408 4.550 0.002 0.000 0.328 371 Y C 0.115 176.017 175.900 0.002 0.000 1.118 371 Y CA -0.881 57.217 58.100 -0.004 0.000 1.206 371 Y CB 1.797 40.253 38.460 -0.008 0.000 1.337 371 Y HN 0.654 nan 8.280 nan 0.000 0.515 372 A N 1.801 124.721 122.820 0.166 0.000 2.485 372 A HA 0.700 5.021 4.320 0.002 0.000 0.285 372 A C -1.380 176.244 177.584 0.066 0.000 1.045 372 A CA -0.487 51.602 52.037 0.088 0.000 0.792 372 A CB 0.085 19.116 19.000 0.052 0.000 1.307 372 A HN 0.719 nan 8.150 nan 0.000 0.406 373 I N 0.114 120.722 120.570 0.064 0.000 2.689 373 I HA 0.952 5.123 4.170 0.002 0.000 0.299 373 I C 0.588 176.732 176.117 0.045 0.000 1.059 373 I CA -0.052 61.283 61.300 0.057 0.000 1.055 373 I CB 2.084 40.151 38.000 0.113 0.000 1.243 373 I HN 1.860 nan 8.210 nan 0.000 0.425 374 G N 3.727 112.551 108.800 0.041 0.000 2.542 374 G HA2 -0.281 3.680 3.960 0.002 0.000 0.235 374 G HA3 -0.281 3.680 3.960 0.002 0.000 0.235 374 G C 0.442 175.377 174.900 0.059 0.000 1.286 374 G CA 0.597 45.745 45.100 0.081 0.000 0.904 374 G HN 1.100 nan 8.290 nan 0.000 0.577 375 E N -0.650 119.583 120.200 0.055 0.000 2.204 375 E HA -0.036 4.315 4.350 0.002 0.000 0.195 375 E C 2.487 179.027 176.600 -0.099 0.000 0.990 375 E CA 1.693 58.048 56.400 -0.074 0.000 0.821 375 E CB -0.138 29.419 29.700 -0.238 0.000 0.750 375 E HN 0.757 nan 8.360 nan 0.000 0.477 376 V N 0.744 120.634 119.914 -0.039 0.000 3.078 376 V HA -0.100 4.021 4.120 0.002 0.000 0.265 376 V C 0.798 176.894 176.094 0.003 0.000 1.122 376 V CA 1.207 63.494 62.300 -0.023 0.000 1.141 376 V CB -0.180 31.645 31.823 0.003 0.000 0.735 376 V HN 0.394 nan 8.190 nan 0.000 0.498 377 S N -1.286 114.417 115.700 0.005 0.000 2.739 377 S HA 0.496 4.968 4.470 0.002 0.000 0.306 377 S C -0.885 173.759 174.600 0.075 0.000 1.115 377 S CA -0.634 57.579 58.200 0.021 0.000 0.985 377 S CB 1.599 64.768 63.200 -0.053 0.000 1.133 377 S HN 0.314 nan 8.310 nan 0.000 0.541 378 Y N 1.315 121.613 120.300 -0.004 0.000 2.388 378 Y HA 0.435 4.986 4.550 0.002 0.000 0.328 378 Y C 1.063 176.955 175.900 -0.014 0.000 0.963 378 Y CA -0.262 57.856 58.100 0.030 0.000 1.240 378 Y CB 1.268 39.758 38.460 0.051 0.000 1.118 378 Y HN 0.952 nan 8.280 nan 0.000 0.484 379 T N 0.280 114.441 114.554 -0.655 0.000 3.040 379 T HA 0.297 4.649 4.350 0.002 0.000 0.252 379 T C 1.388 175.696 174.700 -0.654 0.000 1.064 379 T CA 0.535 62.305 62.100 -0.551 0.000 1.110 379 T CB -0.007 68.557 68.868 -0.506 0.000 0.921 379 T HN 1.354 nan 8.240 nan 0.000 0.480 380 G N 1.055 109.252 108.800 -1.006 0.000 2.144 380 G HA2 -0.206 3.755 3.960 0.002 0.000 0.218 380 G HA3 -0.206 3.755 3.960 0.002 0.000 0.218 380 G C 0.493 175.264 174.900 -0.215 0.000 0.988 380 G CA 0.271 45.020 45.100 -0.585 0.000 0.659 380 G HN 0.596 nan 8.290 nan 0.000 0.522 381 L N -0.005 121.063 121.223 -0.258 0.000 2.109 381 L HA 0.234 4.575 4.340 0.002 0.000 0.207 381 L C 2.318 179.059 176.870 -0.215 0.000 1.086 381 L CA 2.543 57.251 54.840 -0.219 0.000 0.760 381 L CB -0.362 41.483 42.059 -0.357 0.000 0.910 381 L HN 0.374 nan 8.230 nan 0.000 0.437 382 H N -0.408 118.668 119.070 0.010 0.000 2.431 382 H HA 0.280 4.837 4.556 0.002 0.000 0.295 382 H C 1.571 176.898 175.328 -0.002 0.000 1.038 382 H CA 0.708 56.775 56.048 0.032 0.000 1.360 382 H CB -0.259 29.562 29.762 0.099 0.000 1.433 382 H HN 0.458 nan 8.280 nan 0.000 0.536 383 G N 0.731 109.607 108.800 0.127 0.000 2.550 383 G HA2 -0.348 3.613 3.960 0.002 0.000 0.277 383 G HA3 -0.348 3.613 3.960 0.002 0.000 0.277 383 G C 1.017 175.767 174.900 -0.250 0.000 1.190 383 G CA 1.047 46.149 45.100 0.002 0.000 0.971 383 G HN 0.607 nan 8.290 nan 0.000 0.559 384 A N 0.219 122.723 122.820 -0.527 0.000 2.278 384 A HA 0.539 4.860 4.320 0.002 0.000 0.212 384 A C 0.927 178.261 177.584 -0.417 0.000 1.213 384 A CA 1.685 53.044 52.037 -1.130 0.000 0.840 384 A CB -0.360 18.095 19.000 -0.908 0.000 0.866 384 A HN 1.078 nan 8.150 nan 0.000 0.489 385 N N -0.651 117.967 118.700 -0.137 0.000 3.378 385 N HA 0.280 5.021 4.740 0.002 0.000 0.294 385 N C -1.567 173.973 175.510 0.049 0.000 1.544 385 N CA -0.576 52.478 53.050 0.007 0.000 0.872 385 N CB 0.944 39.439 38.487 0.014 0.000 1.670 385 N HN 0.208 nan 8.380 nan 0.000 0.551 386 R N 1.462 121.979 120.500 0.029 0.000 2.514 386 R HA 0.393 4.734 4.340 0.002 0.000 0.296 386 R C -1.072 175.225 176.300 -0.005 0.000 1.012 386 R CA -0.426 55.666 56.100 -0.013 0.000 0.897 386 R CB 1.075 31.250 30.300 -0.209 0.000 1.184 386 R HN 0.649 nan 8.270 nan 0.000 0.440 387 M N 3.644 123.264 119.600 0.034 0.000 2.277 387 M HA 0.380 4.862 4.480 0.002 0.000 0.350 387 M C -0.044 176.264 176.300 0.013 0.000 1.180 387 M CA -0.370 54.936 55.300 0.010 0.000 1.103 387 M CB 1.492 34.085 32.600 -0.010 0.000 1.577 387 M HN 0.859 nan 8.290 nan 0.000 0.459 388 A N 3.476 126.301 122.820 0.009 0.000 2.587 388 A HA 0.243 4.564 4.320 0.002 0.000 0.235 388 A C 0.993 178.619 177.584 0.070 0.000 1.044 388 A CA 0.923 52.974 52.037 0.022 0.000 0.754 388 A CB -0.304 18.712 19.000 0.028 0.000 0.968 388 A HN 1.732 nan 8.150 nan 0.000 0.509 389 S N 0.958 116.703 115.700 0.076 0.000 2.427 389 S HA -0.223 4.248 4.470 0.002 0.000 0.253 389 S C 0.890 175.581 174.600 0.151 0.000 1.246 389 S CA 1.190 59.460 58.200 0.118 0.000 1.421 389 S CB -2.138 61.156 63.200 0.157 0.000 1.769 389 S HN 0.871 nan 8.310 nan 0.000 0.620 390 N N 2.085 120.882 118.700 0.161 0.000 2.354 390 N HA 0.088 4.830 4.740 0.002 0.000 0.179 390 N C 1.947 177.578 175.510 0.202 0.000 1.021 390 N CA 1.517 54.684 53.050 0.195 0.000 0.887 390 N CB -0.487 38.118 38.487 0.197 0.000 0.974 390 N HN 0.952 nan 8.380 nan 0.000 0.437 391 S N 0.554 116.327 115.700 0.122 0.000 2.368 391 S HA -0.088 4.384 4.470 0.002 0.000 0.224 391 S C 1.972 176.665 174.600 0.155 0.000 1.029 391 S CA 0.584 58.865 58.200 0.135 0.000 0.988 391 S CB -0.611 62.503 63.200 -0.142 0.000 0.838 391 S HN 0.173 nan 8.310 nan 0.000 0.462 392 L N 1.539 122.825 121.223 0.106 0.000 2.046 392 L HA 0.156 4.498 4.340 0.002 0.000 0.208 392 L C 2.302 179.228 176.870 0.092 0.000 1.077 392 L CA 1.473 56.373 54.840 0.099 0.000 0.747 392 L CB -0.692 41.416 42.059 0.082 0.000 0.896 392 L HN 0.362 nan 8.230 nan 0.000 0.432 393 L N -0.882 120.391 121.223 0.083 0.000 2.056 393 L HA -0.190 4.151 4.340 0.002 0.000 0.207 393 L C 2.515 179.434 176.870 0.081 0.000 1.078 393 L CA 1.529 56.386 54.840 0.028 0.000 0.749 393 L CB -0.719 41.328 42.059 -0.019 0.000 0.901 393 L HN 0.399 nan 8.230 nan 0.000 0.433 394 E N 0.088 120.382 120.200 0.157 0.000 2.049 394 E HA -0.266 4.085 4.350 0.002 0.000 0.198 394 E C 2.367 179.139 176.600 0.287 0.000 1.007 394 E CA 2.119 58.682 56.400 0.272 0.000 0.809 394 E CB -0.064 29.771 29.700 0.226 0.000 0.749 394 E HN 0.518 nan 8.360 nan 0.000 0.450 395 C N 0.506 119.923 119.300 0.194 0.000 2.359 395 C HA -0.200 4.261 4.460 0.002 0.000 0.277 395 C C 2.693 177.758 174.990 0.125 0.000 1.192 395 C CA 1.040 60.151 59.018 0.154 0.000 1.759 395 C CB -1.246 26.568 27.740 0.122 0.000 2.038 395 C HN 0.491 nan 8.230 nan 0.000 0.448 396 L N 0.311 121.580 121.223 0.077 0.000 2.017 396 L HA -0.139 4.202 4.340 0.002 0.000 0.208 396 L C 2.566 179.434 176.870 -0.003 0.000 1.073 396 L CA 1.288 56.132 54.840 0.007 0.000 0.745 396 L CB -0.866 41.188 42.059 -0.009 0.000 0.894 396 L HN 0.243 nan 8.230 nan 0.000 0.432 397 V N -1.273 118.641 119.914 -0.001 0.000 2.307 397 V HA -0.288 3.833 4.120 0.002 0.000 0.245 397 V C 2.127 178.232 176.094 0.019 0.000 1.045 397 V CA 1.775 64.045 62.300 -0.050 0.000 1.024 397 V CB -0.645 31.020 31.823 -0.263 0.000 0.651 397 V HN 0.311 nan 8.190 nan 0.000 0.449 398 Y N 0.989 121.367 120.300 0.130 0.000 2.475 398 Y HA 0.129 4.681 4.550 0.002 0.000 0.289 398 Y C 2.445 178.380 175.900 0.058 0.000 1.121 398 Y CA 0.882 59.063 58.100 0.135 0.000 1.257 398 Y CB -0.783 37.749 38.460 0.119 0.000 1.026 398 Y HN 0.251 nan 8.280 nan 0.000 0.555 399 G N -0.563 108.324 108.800 0.145 0.000 2.408 399 G HA2 -0.298 3.663 3.960 0.002 0.000 0.217 399 G HA3 -0.298 3.663 3.960 0.002 0.000 0.217 399 G C 1.439 176.314 174.900 -0.041 0.000 1.150 399 G CA 0.701 45.810 45.100 0.015 0.000 0.776 399 G HN 0.610 nan 8.290 nan 0.000 0.542 400 W N 2.744 123.922 121.300 -0.203 0.000 2.358 400 W HA -0.164 4.497 4.660 0.002 0.000 0.303 400 W C 2.779 179.230 176.519 -0.113 0.000 1.208 400 W CA 2.608 59.815 57.345 -0.231 0.000 1.274 400 W CB -0.335 28.961 29.460 -0.274 0.000 1.138 400 W HN 0.251 nan 8.180 nan 0.000 0.515 401 S N 0.166 115.598 115.700 -0.446 0.000 2.425 401 S HA 0.102 4.573 4.470 0.002 0.000 0.225 401 S C 1.984 176.422 174.600 -0.270 0.000 1.024 401 S CA 0.811 58.615 58.200 -0.660 0.000 0.951 401 S CB -0.951 62.020 63.200 -0.381 0.000 0.796 401 S HN 0.329 nan 8.310 nan 0.000 0.498 402 A N 2.091 124.837 122.820 -0.123 0.000 1.930 402 A HA 0.388 4.710 4.320 0.002 0.000 0.217 402 A C 2.473 179.867 177.584 -0.316 0.000 1.175 402 A CA 1.435 53.392 52.037 -0.133 0.000 0.627 402 A CB -1.359 17.591 19.000 -0.083 0.000 0.815 402 A HN 0.753 nan 8.150 nan 0.000 0.443 403 A N -0.012 122.636 122.820 -0.287 0.000 1.865 403 A HA -0.184 4.137 4.320 0.002 0.000 0.217 403 A C 1.949 179.383 177.584 -0.250 0.000 1.191 403 A CA 1.684 53.562 52.037 -0.265 0.000 0.623 403 A CB -0.520 18.363 19.000 -0.196 0.000 0.826 403 A HN 0.485 nan 8.150 nan 0.000 0.444 404 E N -0.304 119.715 120.200 -0.301 0.000 2.085 404 E HA -0.239 4.113 4.350 0.002 0.000 0.194 404 E C 1.691 178.157 176.600 -0.225 0.000 0.994 404 E CA 1.692 57.936 56.400 -0.259 0.000 0.801 404 E CB -0.400 29.052 29.700 -0.415 0.000 0.743 404 E HN 0.769 nan 8.360 nan 0.000 0.453 405 D N 0.233 120.486 120.400 -0.245 0.000 2.123 405 D HA -0.066 4.575 4.640 0.002 0.000 0.200 405 D C 2.036 178.237 176.300 -0.166 0.000 0.976 405 D CA 0.604 54.472 54.000 -0.219 0.000 0.831 405 D CB 0.001 40.705 40.800 -0.161 0.000 0.974 405 D HN 0.052 nan 8.370 nan 0.000 0.469 406 I N 0.050 120.460 120.570 -0.266 0.000 2.179 406 I HA -0.243 3.929 4.170 0.002 0.000 0.242 406 I C 2.261 178.240 176.117 -0.231 0.000 1.088 406 I CA 1.129 62.250 61.300 -0.298 0.000 1.357 406 I CB -0.343 37.364 38.000 -0.489 0.000 1.051 406 I HN 0.041 nan 8.210 nan 0.000 0.409 407 T N 0.611 115.044 114.554 -0.202 0.000 2.737 407 T HA -0.250 4.101 4.350 0.002 0.000 0.269 407 T C 1.893 176.581 174.700 -0.020 0.000 1.040 407 T CA 1.652 63.721 62.100 -0.052 0.000 1.142 407 T CB -0.322 68.562 68.868 0.027 0.000 0.861 407 T HN 0.447 nan 8.240 nan 0.000 0.456 408 R N 0.663 121.122 120.500 -0.068 0.000 2.297 408 R HA 0.160 4.501 4.340 0.002 0.000 0.197 408 R C 1.809 178.071 176.300 -0.064 0.000 0.943 408 R CA 0.533 56.599 56.100 -0.057 0.000 1.038 408 R CB 0.059 30.315 30.300 -0.073 0.000 0.957 408 R HN 0.273 nan 8.270 nan 0.000 0.484 409 R N -0.380 120.074 120.500 -0.077 0.000 2.335 409 R HA 0.160 4.501 4.340 0.002 0.000 0.210 409 R C 0.576 176.805 176.300 -0.117 0.000 0.892 409 R CA -0.426 55.625 56.100 -0.082 0.000 1.048 409 R CB 0.011 30.279 30.300 -0.052 0.000 1.067 409 R HN 0.086 nan 8.270 nan 0.000 0.524 415 D N 2.815 123.281 120.400 0.110 0.000 2.429 415 D HA 0.247 4.888 4.640 0.002 0.000 0.233 415 D C 0.424 176.789 176.300 0.108 0.000 1.202 415 D CA 0.932 55.001 54.000 0.116 0.000 0.879 415 D CB 0.732 41.581 40.800 0.081 0.000 1.212 415 D HN 0.551 nan 8.370 nan 0.000 0.465 416 I N -0.872 119.748 120.570 0.082 0.000 2.192 416 I HA 0.180 4.351 4.170 0.002 0.000 0.314 416 I C -0.083 175.947 176.117 -0.145 0.000 2.565 416 I CA -0.962 60.343 61.300 0.008 0.000 0.976 416 I CB 0.390 38.424 38.000 0.056 0.000 1.882 416 I HN 0.624 nan 8.210 nan 0.000 0.681 417 S N -0.037 115.593 115.700 -0.118 0.000 3.918 417 S HA -0.019 4.452 4.470 0.002 0.000 0.653 417 S C -0.712 173.766 174.600 -0.204 0.000 1.661 417 S CA 0.595 58.711 58.200 -0.140 0.000 1.805 417 S CB -0.476 62.678 63.200 -0.077 0.000 0.331 417 S HN 1.898 nan 8.310 nan 0.000 1.611 418 T N -0.073 114.423 114.554 -0.097 0.000 2.830 418 T HA 0.708 5.059 4.350 0.002 0.000 0.322 418 T C -1.141 173.579 174.700 0.034 0.000 1.501 418 T CA -0.729 61.344 62.100 -0.045 0.000 1.036 418 T CB 0.967 69.820 68.868 -0.026 0.000 1.379 418 T HN 0.871 nan 8.240 nan 0.000 0.493 419 L N 0.755 122.025 121.223 0.079 0.000 2.341 419 L HA 0.737 5.079 4.340 0.002 0.000 0.254 419 L C -2.521 174.459 176.870 0.183 0.000 1.040 419 L CA -2.876 52.041 54.840 0.129 0.000 0.837 419 L CB 2.850 44.985 42.059 0.128 0.000 1.425 419 L HN 0.514 nan 8.230 nan 0.000 0.414 420 P HA 0.215 nan 4.420 nan 0.000 0.281 420 P C -2.691 174.883 177.300 0.457 0.000 1.252 420 P CA -1.388 61.885 63.100 0.289 0.000 0.778 420 P CB 0.270 32.139 31.700 0.282 0.000 0.895 421 P HA 0.055 nan 4.420 nan 0.000 0.275 421 P C -0.092 177.348 177.300 0.233 0.000 1.266 421 P CA -0.436 62.873 63.100 0.348 0.000 0.793 421 P CB 0.912 32.735 31.700 0.206 0.000 1.074 422 W N 1.159 122.409 121.300 -0.083 0.000 2.184 422 W HA 0.001 4.662 4.660 0.002 0.000 0.338 422 W C 1.144 177.557 176.519 -0.178 0.000 1.257 422 W CA 0.138 57.254 57.345 -0.381 0.000 1.243 422 W CB 0.934 30.197 29.460 -0.327 0.000 1.122 422 W HN 0.489 nan 8.180 nan 0.000 0.585 423 D N 1.304 121.236 120.400 -0.780 0.000 2.103 423 D HA -0.261 4.380 4.640 0.002 0.000 0.190 423 D C 0.399 176.607 176.300 -0.153 0.000 0.997 423 D CA 2.214 55.927 54.000 -0.479 0.000 0.833 423 D CB -0.061 40.379 40.800 -0.600 0.000 0.961 423 D HN 0.572 nan 8.370 nan 0.000 0.447 424 E N 0.229 120.432 120.200 0.005 0.000 2.302 424 E HA -0.154 4.198 4.350 0.002 0.000 0.186 424 E C -1.107 175.547 176.600 0.091 0.000 1.444 424 E CA -0.090 56.441 56.400 0.218 0.000 0.671 424 E CB -0.970 28.871 29.700 0.234 0.000 1.122 424 E HN 0.089 nan 8.360 nan 0.000 0.366 425 S N 1.587 117.346 115.700 0.100 0.000 2.565 425 S HA 0.211 4.682 4.470 0.002 0.000 0.276 425 S C 1.098 175.754 174.600 0.094 0.000 1.326 425 S CA 0.057 58.304 58.200 0.078 0.000 1.045 425 S CB 1.428 64.742 63.200 0.190 0.000 0.918 425 S HN 0.542 nan 8.310 nan 0.000 0.505 426 R N 1.413 121.940 120.500 0.045 0.000 2.613 426 R HA 0.245 4.586 4.340 0.002 0.000 0.361 426 R C -0.880 175.398 176.300 -0.037 0.000 1.072 426 R CA -0.255 55.856 56.100 0.017 0.000 1.089 426 R CB -0.254 30.058 30.300 0.020 0.000 1.343 426 R HN 0.444 nan 8.270 nan 0.000 0.571 427 V N 2.524 122.413 119.914 -0.042 0.000 2.584 427 V HA -0.040 4.082 4.120 0.002 0.000 0.303 427 V C 0.199 176.103 176.094 -0.316 0.000 1.035 427 V CA 0.756 62.980 62.300 -0.127 0.000 1.172 427 V CB 0.487 32.277 31.823 -0.055 0.000 0.896 427 V HN 0.352 nan 8.190 nan 0.000 0.486 428 E N 4.443 124.497 120.200 -0.243 0.000 2.145 428 E HA 0.321 4.672 4.350 0.002 0.000 0.262 428 E C -0.613 175.840 176.600 -0.245 0.000 0.883 428 E CA -0.438 55.806 56.400 -0.260 0.000 0.748 428 E CB 1.677 31.296 29.700 -0.136 0.000 1.140 428 E HN 0.611 nan 8.360 nan 0.000 0.417 429 N N 4.557 123.064 118.700 -0.322 0.000 2.690 429 N HA 0.206 4.947 4.740 0.002 0.000 0.255 429 N C -2.194 173.261 175.510 -0.092 0.000 1.195 429 N CA -1.880 51.084 53.050 -0.143 0.000 0.790 429 N CB 1.416 39.878 38.487 -0.041 0.000 1.216 429 N HN -0.003 nan 8.380 nan 0.000 0.528 430 P HA -0.128 nan 4.420 nan 0.000 0.216 430 P C 0.768 178.054 177.300 -0.023 0.000 1.150 430 P CA 1.235 64.304 63.100 -0.051 0.000 0.843 430 P CB 0.490 32.167 31.700 -0.040 0.000 0.787 431 D N -0.785 119.615 120.400 0.001 0.000 2.149 431 D HA -0.144 4.498 4.640 0.002 0.000 0.201 431 D C 1.872 178.191 176.300 0.031 0.000 0.972 431 D CA 0.804 54.811 54.000 0.012 0.000 0.835 431 D CB -0.196 40.616 40.800 0.021 0.000 0.966 431 D HN -0.009 nan 8.370 nan 0.000 0.476 432 E N -0.010 120.248 120.200 0.096 0.000 2.150 432 E HA -0.141 4.211 4.350 0.002 0.000 0.193 432 E C 2.162 178.859 176.600 0.162 0.000 0.985 432 E CA 0.518 57.038 56.400 0.199 0.000 0.814 432 E CB 0.011 29.982 29.700 0.450 0.000 0.752 432 E HN 0.149 nan 8.360 nan 0.000 0.466 433 R N 0.441 120.998 120.500 0.096 0.000 2.092 433 R HA -0.052 4.290 4.340 0.002 0.000 0.231 433 R C 2.333 178.579 176.300 -0.090 0.000 1.119 433 R CA 0.435 56.536 56.100 0.003 0.000 0.970 433 R CB -0.964 29.307 30.300 -0.049 0.000 0.864 433 R HN 0.036 nan 8.270 nan 0.000 0.440 434 V N 0.043 119.892 119.914 -0.110 0.000 2.626 434 V HA -0.162 3.959 4.120 0.002 0.000 0.252 434 V C 2.119 177.950 176.094 -0.439 0.000 1.067 434 V CA 1.318 63.474 62.300 -0.240 0.000 1.081 434 V CB -0.249 31.463 31.823 -0.185 0.000 0.686 434 V HN 0.053 nan 8.190 nan 0.000 0.468 435 V N -0.174 119.602 119.914 -0.230 0.000 2.427 435 V HA -0.233 3.889 4.120 0.002 0.000 0.248 435 V C 2.182 178.278 176.094 0.003 0.000 1.051 435 V CA 1.821 64.067 62.300 -0.091 0.000 1.048 435 V CB -0.565 31.336 31.823 0.130 0.000 0.666 435 V HN 0.435 nan 8.190 nan 0.000 0.456 436 I N 0.236 120.756 120.570 -0.085 0.000 2.145 436 I HA -0.366 3.805 4.170 0.002 0.000 0.244 436 I C 2.696 178.797 176.117 -0.026 0.000 1.075 436 I CA 2.163 63.378 61.300 -0.142 0.000 1.332 436 I CB -0.324 37.485 38.000 -0.318 0.000 1.033 436 I HN 0.357 nan 8.210 nan 0.000 0.410 437 Q N 0.049 119.798 119.800 -0.085 0.000 2.119 437 Q HA -0.219 4.123 4.340 0.002 0.000 0.201 437 Q C 2.151 178.283 176.000 0.219 0.000 0.972 437 Q CA 1.665 57.449 55.803 -0.031 0.000 0.847 437 Q CB -0.128 28.546 28.738 -0.108 0.000 0.903 437 Q HN 0.501 nan 8.270 nan 0.000 0.433 438 H N 0.140 119.327 119.070 0.196 0.000 2.319 438 H HA -0.060 4.497 4.556 0.002 0.000 0.299 438 H C 1.748 177.224 175.328 0.246 0.000 1.092 438 H CA 1.602 57.798 56.048 0.247 0.000 1.302 438 H CB -0.422 29.440 29.762 0.167 0.000 1.373 438 H HN 0.354 nan 8.280 nan 0.000 0.497 439 N N 0.203 119.107 118.700 0.340 0.000 2.094 439 N HA -0.178 4.563 4.740 0.002 0.000 0.191 439 N C 1.906 177.547 175.510 0.218 0.000 1.023 439 N CA 1.004 54.217 53.050 0.271 0.000 0.857 439 N CB -0.749 37.898 38.487 0.267 0.000 1.013 439 N HN 0.454 nan 8.380 nan 0.000 0.426 440 W N 1.861 123.152 121.300 -0.015 0.000 2.333 440 W HA -0.173 4.488 4.660 0.002 0.000 0.316 440 W C 2.405 178.816 176.519 -0.181 0.000 1.215 440 W CA 1.600 58.862 57.345 -0.138 0.000 1.278 440 W CB -0.371 28.950 29.460 -0.232 0.000 1.154 440 W HN 0.214 nan 8.180 nan 0.000 0.486 441 H N -0.360 118.913 119.070 0.339 0.000 2.353 441 H HA -0.175 4.383 4.556 0.002 0.000 0.300 441 H C 2.014 177.330 175.328 -0.019 0.000 1.090 441 H CA 1.949 58.079 56.048 0.137 0.000 1.327 441 H CB -0.868 29.009 29.762 0.193 0.000 1.383 441 H HN 0.423 nan 8.280 nan 0.000 0.508 442 E N 0.908 121.216 120.200 0.179 0.000 2.085 442 E HA -0.162 4.189 4.350 0.002 0.000 0.194 442 E C 2.307 178.868 176.600 -0.066 0.000 0.994 442 E CA 0.815 57.300 56.400 0.143 0.000 0.801 442 E CB -0.072 29.767 29.700 0.231 0.000 0.743 442 E HN 0.201 nan 8.360 nan 0.000 0.453 443 L N 1.280 122.350 121.223 -0.254 0.000 2.046 443 L HA -0.158 4.184 4.340 0.002 0.000 0.208 443 L C 2.374 178.749 176.870 -0.824 0.000 1.077 443 L CA 1.756 56.135 54.840 -0.769 0.000 0.747 443 L CB -0.236 41.536 42.059 -0.478 0.000 0.896 443 L HN 0.014 nan 8.230 nan 0.000 0.432 444 R N -0.935 119.244 120.500 -0.535 0.000 2.115 444 R HA -0.064 4.277 4.340 0.002 0.000 0.230 444 R C 2.244 178.390 176.300 -0.257 0.000 1.111 444 R CA 1.493 57.327 56.100 -0.443 0.000 0.976 444 R CB -0.421 29.574 30.300 -0.509 0.000 0.870 444 R HN 0.380 nan 8.270 nan 0.000 0.445 445 L N 0.081 121.186 121.223 -0.196 0.000 2.044 445 L HA -0.100 4.241 4.340 0.002 0.000 0.205 445 L C 2.289 179.161 176.870 0.003 0.000 1.075 445 L CA 1.008 55.801 54.840 -0.079 0.000 0.747 445 L CB -0.413 41.633 42.059 -0.022 0.000 0.903 445 L HN 0.196 nan 8.230 nan 0.000 0.435 446 F N -1.782 118.164 119.950 -0.007 0.000 2.325 446 F HA -0.074 4.454 4.527 0.002 0.000 0.299 446 F C 2.222 178.035 175.800 0.021 0.000 1.090 446 F CA 0.735 58.715 58.000 -0.033 0.000 1.392 446 F CB -0.736 38.323 39.000 0.099 0.000 1.053 446 F HN -0.071 nan 8.300 nan 0.000 0.521 447 M N 0.011 119.536 119.600 -0.126 0.000 2.175 447 M HA -0.164 4.317 4.480 0.002 0.000 0.264 447 M C 2.198 178.669 176.300 0.285 0.000 1.063 447 M CA 1.008 56.330 55.300 0.037 0.000 1.119 447 M CB -1.668 30.738 32.600 -0.323 0.000 1.377 447 M HN 0.627 nan 8.290 nan 0.000 0.415 448 W N 1.997 123.372 121.300 0.125 0.000 2.338 448 W HA -0.254 4.408 4.660 0.003 0.000 0.304 448 W C 1.135 177.658 176.519 0.007 0.000 1.212 448 W CA 1.775 59.207 57.345 0.144 0.000 1.264 448 W CB -0.192 29.265 29.460 -0.005 0.000 1.142 448 W HN 0.276 nan 8.180 nan 0.000 0.512 449 D N -1.173 119.250 120.400 0.038 0.000 2.162 449 D HA -0.121 4.520 4.640 0.002 0.000 0.205 449 D C 1.451 177.664 176.300 -0.146 0.000 0.964 449 D CA 1.336 55.202 54.000 -0.224 0.000 0.847 449 D CB -0.637 39.794 40.800 -0.615 0.000 0.988 449 D HN 0.197 nan 8.370 nan 0.000 0.480 450 Y N -0.277 120.108 120.300 0.141 0.000 2.467 450 Y HA 0.232 4.784 4.550 0.002 0.000 0.250 450 Y C 0.971 176.940 175.900 0.116 0.000 1.155 450 Y CA -0.252 57.919 58.100 0.118 0.000 1.249 450 Y CB 0.831 39.385 38.460 0.155 0.000 1.146 450 Y HN -0.250 nan 8.280 nan 0.000 0.524 451 V N -1.244 118.825 119.914 0.258 0.000 3.098 451 V HA 0.434 4.555 4.120 0.002 0.000 0.416 451 V C 0.911 177.147 176.094 0.237 0.000 1.449 451 V CA -0.122 62.320 62.300 0.238 0.000 1.486 451 V CB 0.038 32.016 31.823 0.259 0.000 1.277 451 V HN 0.219 nan 8.190 nan 0.000 0.623 452 G N 0.160 108.953 108.800 -0.011 0.000 2.582 452 G HA2 0.463 4.424 3.960 0.002 0.000 0.232 452 G HA3 0.463 4.424 3.960 0.002 0.000 0.232 452 G C 0.985 175.517 174.900 -0.613 0.000 1.458 452 G CA -0.369 44.468 45.100 -0.438 0.000 1.062 452 G HN 0.172 nan 8.290 nan 0.000 0.566 453 I N -0.691 119.241 120.570 -1.063 0.000 2.179 453 I HA -0.073 4.098 4.170 0.002 0.000 0.242 453 I C 0.517 176.408 176.117 -0.378 0.000 1.088 453 I CA 0.826 61.588 61.300 -0.897 0.000 1.357 453 I CB -0.273 37.138 38.000 -0.982 0.000 1.051 453 I HN -0.150 nan 8.210 nan 0.000 0.409 454 V N 2.193 121.950 119.914 -0.260 0.000 2.398 454 V HA 0.335 4.456 4.120 0.002 0.000 0.286 454 V C 0.032 176.122 176.094 -0.007 0.000 1.026 454 V CA -0.559 61.732 62.300 -0.014 0.000 0.868 454 V CB 1.513 33.356 31.823 0.035 0.000 0.982 454 V HN 0.199 nan 8.190 nan 0.000 0.443 455 R N 2.140 122.659 120.500 0.031 0.000 2.856 455 R HA 0.888 5.229 4.340 0.002 0.000 0.258 455 R C -0.359 175.948 176.300 0.011 0.000 1.066 455 R CA -0.616 55.490 56.100 0.011 0.000 1.045 455 R CB 2.212 32.505 30.300 -0.011 0.000 1.178 455 R HN 0.842 nan 8.270 nan 0.000 0.499 456 T N -3.486 111.086 114.554 0.030 0.000 2.821 456 T HA 0.174 4.526 4.350 0.002 0.000 0.306 456 T C 0.582 175.305 174.700 0.037 0.000 1.313 456 T CA -0.796 61.312 62.100 0.014 0.000 1.012 456 T CB 1.688 70.557 68.868 0.003 0.000 1.298 456 T HN 0.387 nan 8.240 nan 0.000 0.502 457 T N 0.832 115.407 114.554 0.036 0.000 2.821 457 T HA -0.011 4.340 4.350 0.002 0.000 0.267 457 T C 1.641 176.344 174.700 0.005 0.000 1.046 457 T CA 1.380 63.513 62.100 0.055 0.000 1.139 457 T CB -0.282 68.629 68.868 0.073 0.000 0.871 457 T HN 0.655 nan 8.240 nan 0.000 0.454 458 K N 0.614 121.001 120.400 -0.021 0.000 2.217 458 K HA 0.109 4.430 4.320 0.002 0.000 0.202 458 K C 2.518 179.056 176.600 -0.102 0.000 1.051 458 K CA 0.587 56.839 56.287 -0.059 0.000 0.952 458 K CB 0.012 32.476 32.500 -0.059 0.000 0.736 458 K HN 0.193 nan 8.250 nan 0.000 0.453 459 R N 0.627 121.100 120.500 -0.044 0.000 2.075 459 R HA -0.024 4.317 4.340 0.002 0.000 0.232 459 R C 2.159 178.413 176.300 -0.078 0.000 1.126 459 R CA 1.064 57.135 56.100 -0.047 0.000 0.963 459 R CB -0.330 30.079 30.300 0.183 0.000 0.858 459 R HN 0.133 nan 8.270 nan 0.000 0.435 460 L N 0.607 121.832 121.223 0.003 0.000 2.046 460 L HA -0.185 4.156 4.340 0.002 0.000 0.208 460 L C 2.077 178.919 176.870 -0.048 0.000 1.077 460 L CA 1.467 56.319 54.840 0.021 0.000 0.747 460 L CB -0.426 41.663 42.059 0.050 0.000 0.896 460 L HN 0.231 nan 8.230 nan 0.000 0.432 461 E N -0.098 120.051 120.200 -0.084 0.000 2.153 461 E HA -0.192 4.159 4.350 0.002 0.000 0.194 461 E C 2.332 178.819 176.600 -0.187 0.000 0.988 461 E CA 0.777 57.112 56.400 -0.109 0.000 0.811 461 E CB -0.012 29.628 29.700 -0.100 0.000 0.746 461 E HN 0.417 nan 8.360 nan 0.000 0.466 462 R N 0.371 120.683 120.500 -0.313 0.000 2.092 462 R HA -0.040 4.301 4.340 0.002 0.000 0.231 462 R C 2.349 178.397 176.300 -0.419 0.000 1.119 462 R CA 1.023 56.821 56.100 -0.503 0.000 0.970 462 R CB -0.197 29.507 30.300 -0.994 0.000 0.864 462 R HN 0.096 nan 8.270 nan 0.000 0.440 463 A N 1.267 123.957 122.820 -0.215 0.000 1.873 463 A HA -0.148 4.173 4.320 0.002 0.000 0.215 463 A C 2.083 179.622 177.584 -0.075 0.000 1.186 463 A CA 0.982 53.015 52.037 -0.007 0.000 0.616 463 A CB -0.479 18.667 19.000 0.244 0.000 0.823 463 A HN 0.234 nan 8.150 nan 0.000 0.442 464 L N -0.133 121.051 121.223 -0.065 0.000 2.012 464 L HA -0.140 4.202 4.340 0.002 0.000 0.210 464 L C 2.481 179.296 176.870 -0.090 0.000 1.073 464 L CA 2.541 57.349 54.840 -0.052 0.000 0.748 464 L CB -0.548 41.481 42.059 -0.049 0.000 0.891 464 L HN 0.460 nan 8.230 nan 0.000 0.431 465 R N -0.817 119.599 120.500 -0.139 0.000 2.081 465 R HA -0.160 4.181 4.340 0.002 0.000 0.235 465 R C 2.424 178.616 176.300 -0.180 0.000 1.131 465 R CA 1.665 57.678 56.100 -0.143 0.000 0.960 465 R CB -0.142 30.061 30.300 -0.161 0.000 0.856 465 R HN 0.325 nan 8.270 nan 0.000 0.436 466 R N -0.298 120.008 120.500 -0.323 0.000 2.090 466 R HA 0.003 4.344 4.340 0.002 0.000 0.228 466 R C 2.257 178.470 176.300 -0.144 0.000 1.110 466 R CA 1.488 57.323 56.100 -0.442 0.000 0.973 466 R CB -0.231 29.304 30.300 -1.276 0.000 0.869 466 R HN 0.247 nan 8.270 nan 0.000 0.440 467 I N 0.096 120.666 120.570 -0.001 0.000 2.315 467 I HA -0.246 3.926 4.170 0.002 0.000 0.248 467 I C 1.909 178.059 176.117 0.055 0.000 1.117 467 I CA 1.322 62.716 61.300 0.157 0.000 1.404 467 I CB -0.243 37.836 38.000 0.132 0.000 1.071 467 I HN 0.157 nan 8.210 nan 0.000 0.419 468 T N 0.714 115.267 114.554 -0.003 0.000 2.821 468 T HA -0.213 4.138 4.350 0.002 0.000 0.267 468 T C 1.870 176.559 174.700 -0.017 0.000 1.046 468 T CA 1.457 63.548 62.100 -0.014 0.000 1.139 468 T CB -0.202 68.646 68.868 -0.033 0.000 0.871 468 T HN 0.377 nan 8.240 nan 0.000 0.454 469 M N 0.650 120.237 119.600 -0.022 0.000 2.099 469 M HA -0.033 4.449 4.480 0.002 0.000 0.262 469 M C 2.031 178.337 176.300 0.011 0.000 1.067 469 M CA 1.638 56.927 55.300 -0.017 0.000 1.124 469 M CB -0.326 32.260 32.600 -0.024 0.000 1.353 469 M HN 0.204 nan 8.290 nan 0.000 0.410 470 L N 0.268 121.528 121.223 0.061 0.000 2.012 470 L HA -0.263 4.079 4.340 0.002 0.000 0.210 470 L C 2.642 179.536 176.870 0.040 0.000 1.073 470 L CA 1.623 56.518 54.840 0.091 0.000 0.748 470 L CB -0.836 41.321 42.059 0.163 0.000 0.891 470 L HN 0.455 nan 8.230 nan 0.000 0.431 471 Q N -0.384 119.431 119.800 0.026 0.000 2.061 471 Q HA -0.292 4.049 4.340 0.002 0.000 0.204 471 Q C 2.222 178.191 176.000 -0.052 0.000 0.984 471 Q CA 1.738 57.541 55.803 0.001 0.000 0.846 471 Q CB -0.231 28.510 28.738 0.005 0.000 0.902 471 Q HN 0.600 nan 8.270 nan 0.000 0.421 472 Q N 0.471 120.230 119.800 -0.068 0.000 2.170 472 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 472 Q C 1.816 177.684 176.000 -0.221 0.000 0.976 472 Q CA 1.105 56.832 55.803 -0.127 0.000 0.858 472 Q CB 0.057 28.730 28.738 -0.110 0.000 0.907 472 Q HN 0.432 nan 8.270 nan 0.000 0.433 473 E N 0.552 120.637 120.200 -0.191 0.000 2.072 473 E HA -0.142 4.209 4.350 0.002 0.000 0.190 473 E C 1.981 178.304 176.600 -0.461 0.000 0.982 473 E CA 0.710 56.920 56.400 -0.316 0.000 0.803 473 E CB -0.039 29.640 29.700 -0.035 0.000 0.755 473 E HN 0.329 nan 8.360 nan 0.000 0.453 474 I N 1.766 122.173 120.570 -0.272 0.000 2.118 474 I HA -0.329 3.843 4.170 0.002 0.000 0.241 474 I C 1.998 177.958 176.117 -0.262 0.000 1.070 474 I CA 1.238 62.407 61.300 -0.219 0.000 1.327 474 I CB -0.305 37.727 38.000 0.054 0.000 1.034 474 I HN 0.074 nan 8.210 nan 0.000 0.405 475 D N 0.397 120.673 120.400 -0.207 0.000 2.087 475 D HA -0.243 4.399 4.640 0.002 0.000 0.192 475 D C 2.017 178.162 176.300 -0.259 0.000 0.993 475 D CA 1.526 55.412 54.000 -0.191 0.000 0.828 475 D CB -0.354 40.357 40.800 -0.148 0.000 0.968 475 D HN 0.408 nan 8.370 nan 0.000 0.448 476 E N -0.813 119.165 120.200 -0.371 0.000 2.058 476 E HA -0.207 4.145 4.350 0.002 0.000 0.194 476 E C 1.586 177.930 176.600 -0.427 0.000 0.997 476 E CA 1.188 57.317 56.400 -0.451 0.000 0.801 476 E CB 0.014 29.281 29.700 -0.721 0.000 0.746 476 E HN 0.315 nan 8.360 nan 0.000 0.450 477 Y N -2.162 117.877 120.300 -0.435 0.000 2.507 477 Y HA 0.078 4.629 4.550 0.002 0.000 0.263 477 Y C 0.861 176.420 175.900 -0.567 0.000 1.093 477 Y CA 0.159 57.967 58.100 -0.486 0.000 1.285 477 Y CB 0.312 38.371 38.460 -0.669 0.000 1.115 477 Y HN 0.141 nan 8.280 nan 0.000 0.533 478 Y N -0.482 119.597 120.300 -0.369 0.000 2.467 478 Y HA 0.581 5.133 4.550 0.002 0.000 0.250 478 Y C 1.206 176.916 175.900 -0.316 0.000 1.155 478 Y CA -1.385 56.270 58.100 -0.742 0.000 1.249 478 Y CB -0.865 37.249 38.460 -0.578 0.000 1.146 478 Y HN -0.104 nan 8.280 nan 0.000 0.524 479 A N 1.063 123.824 122.820 -0.098 0.000 2.598 479 A HA -0.064 4.258 4.320 0.002 0.000 0.239 479 A C 0.751 178.299 177.584 -0.059 0.000 1.032 479 A CA 0.670 52.605 52.037 -0.170 0.000 0.760 479 A CB -0.638 18.256 19.000 -0.176 0.000 0.946 479 A HN 0.718 nan 8.150 nan 0.000 0.512 480 H N -0.165 118.978 119.070 0.122 0.000 2.932 480 H HA -0.198 4.359 4.556 0.002 0.000 0.290 480 H C -0.067 175.424 175.328 0.271 0.000 1.108 480 H CA 0.943 57.076 56.048 0.141 0.000 1.172 480 H CB -2.268 27.529 29.762 0.057 0.000 1.325 480 H HN 0.538 nan 8.280 nan 0.000 0.354 481 F N 2.155 122.184 119.950 0.132 0.000 2.657 481 F HA -0.079 4.449 4.527 0.002 0.000 0.354 481 F C 1.910 177.751 175.800 0.068 0.000 1.148 481 F CA 0.519 58.571 58.000 0.087 0.000 1.368 481 F CB 0.365 39.395 39.000 0.050 0.000 1.036 481 F HN 0.223 nan 8.300 nan 0.000 0.619 482 R N 1.989 122.552 120.500 0.104 0.000 2.543 482 R HA 0.355 4.696 4.340 0.002 0.000 0.277 482 R C -1.011 175.257 176.300 -0.052 0.000 1.074 482 R CA -0.670 55.455 56.100 0.042 0.000 1.076 482 R CB 0.323 30.617 30.300 -0.009 0.000 0.993 482 R HN 0.338 nan 8.270 nan 0.000 0.459 483 V N 3.414 123.226 119.914 -0.170 0.000 2.763 483 V HA 0.089 4.211 4.120 0.002 0.000 0.306 483 V C 0.238 175.875 176.094 -0.761 0.000 1.059 483 V CA 0.632 62.646 62.300 -0.477 0.000 1.138 483 V CB 1.038 32.410 31.823 -0.750 0.000 0.940 483 V HN 1.063 nan 8.190 nan 0.000 0.489 484 S N 2.417 117.666 115.700 -0.752 0.000 2.607 484 S HA 0.383 4.854 4.470 0.002 0.000 0.273 484 S C 0.280 174.530 174.600 -0.583 0.000 1.148 484 S CA -0.792 56.948 58.200 -0.767 0.000 0.833 484 S CB 1.480 64.507 63.200 -0.288 0.000 1.130 484 S HN 0.512 nan 8.310 nan 0.000 0.470 485 N N 1.051 119.606 118.700 -0.243 0.000 2.120 485 N HA -0.091 4.651 4.740 0.002 0.000 0.188 485 N C 1.335 176.786 175.510 -0.097 0.000 1.024 485 N CA 1.601 54.629 53.050 -0.038 0.000 0.852 485 N CB -0.281 38.312 38.487 0.176 0.000 1.003 485 N HN 0.565 nan 8.380 nan 0.000 0.424 486 N N 0.439 119.050 118.700 -0.148 0.000 2.069 486 N HA -0.149 4.592 4.740 0.002 0.000 0.191 486 N C 1.545 176.978 175.510 -0.127 0.000 1.031 486 N CA 0.631 53.562 53.050 -0.199 0.000 0.852 486 N CB -0.621 37.717 38.487 -0.247 0.000 1.018 486 N HN 0.217 nan 8.380 nan 0.000 0.423 487 L N 0.972 122.105 121.223 -0.150 0.000 2.083 487 L HA 0.018 4.359 4.340 0.002 0.000 0.209 487 L C 1.919 178.745 176.870 -0.073 0.000 1.083 487 L CA 1.251 56.014 54.840 -0.130 0.000 0.752 487 L CB -0.573 41.398 42.059 -0.146 0.000 0.899 487 L HN 0.133 nan 8.230 nan 0.000 0.433 488 L N -1.093 120.071 121.223 -0.098 0.000 2.072 488 L HA -0.156 4.185 4.340 0.002 0.000 0.205 488 L C 2.497 179.380 176.870 0.021 0.000 1.079 488 L CA 1.159 55.970 54.840 -0.048 0.000 0.752 488 L CB -0.560 41.455 42.059 -0.073 0.000 0.906 488 L HN 0.312 nan 8.230 nan 0.000 0.436 489 E N 0.119 120.348 120.200 0.050 0.000 2.077 489 E HA -0.263 4.088 4.350 0.002 0.000 0.193 489 E C 2.123 178.819 176.600 0.159 0.000 0.989 489 E CA 1.192 57.673 56.400 0.136 0.000 0.800 489 E CB -0.115 29.742 29.700 0.261 0.000 0.746 489 E HN 0.256 nan 8.360 nan 0.000 0.452 490 L N 1.271 122.596 121.223 0.170 0.000 2.046 490 L HA -0.174 4.168 4.340 0.002 0.000 0.208 490 L C 2.209 179.125 176.870 0.077 0.000 1.077 490 L CA 1.699 56.631 54.840 0.152 0.000 0.747 490 L CB -0.180 41.966 42.059 0.144 0.000 0.896 490 L HN -0.091 nan 8.230 nan 0.000 0.432 491 R N -0.470 120.071 120.500 0.068 0.000 2.081 491 R HA -0.126 4.215 4.340 0.002 0.000 0.235 491 R C 2.000 178.327 176.300 0.045 0.000 1.131 491 R CA 1.618 57.755 56.100 0.063 0.000 0.960 491 R CB -0.393 29.946 30.300 0.065 0.000 0.856 491 R HN 0.502 nan 8.270 nan 0.000 0.436 492 N N 0.444 119.168 118.700 0.039 0.000 2.250 492 N HA -0.074 4.667 4.740 0.002 0.000 0.181 492 N C 1.841 177.339 175.510 -0.021 0.000 1.017 492 N CA 0.904 53.967 53.050 0.023 0.000 0.866 492 N CB -0.077 38.430 38.487 0.033 0.000 0.985 492 N HN 0.192 nan 8.380 nan 0.000 0.429 493 L N 0.392 121.593 121.223 -0.035 0.000 2.093 493 L HA -0.063 4.278 4.340 0.002 0.000 0.208 493 L C 2.120 178.917 176.870 -0.122 0.000 1.085 493 L CA 0.676 55.448 54.840 -0.114 0.000 0.755 493 L CB -0.302 41.643 42.059 -0.190 0.000 0.904 493 L HN -0.043 nan 8.230 nan 0.000 0.435 494 V N -0.479 119.395 119.914 -0.067 0.000 2.453 494 V HA -0.264 3.857 4.120 0.002 0.000 0.247 494 V C 2.396 178.457 176.094 -0.055 0.000 1.048 494 V CA 1.629 63.903 62.300 -0.043 0.000 1.049 494 V CB -0.325 31.509 31.823 0.018 0.000 0.672 494 V HN 0.439 nan 8.190 nan 0.000 0.457 495 Q N 0.361 120.132 119.800 -0.049 0.000 2.050 495 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 495 Q C 2.038 177.928 176.000 -0.183 0.000 0.980 495 Q CA 2.288 58.039 55.803 -0.086 0.000 0.840 495 Q CB -0.482 28.244 28.738 -0.020 0.000 0.898 495 Q HN 0.440 nan 8.270 nan 0.000 0.424 496 V N 0.853 120.674 119.914 -0.154 0.000 2.427 496 V HA -0.198 3.923 4.120 0.002 0.000 0.248 496 V C 2.322 178.298 176.094 -0.196 0.000 1.051 496 V CA 1.587 63.774 62.300 -0.189 0.000 1.048 496 V CB -1.332 30.404 31.823 -0.144 0.000 0.666 496 V HN 0.513 nan 8.190 nan 0.000 0.456 497 A N -0.233 122.482 122.820 -0.175 0.000 1.940 497 A HA -0.285 4.036 4.320 0.002 0.000 0.219 497 A C 2.311 179.824 177.584 -0.117 0.000 1.176 497 A CA 2.016 53.958 52.037 -0.158 0.000 0.631 497 A CB -0.500 18.411 19.000 -0.148 0.000 0.814 497 A HN 0.632 nan 8.150 nan 0.000 0.446 498 E N 0.053 120.177 120.200 -0.126 0.000 2.077 498 E HA -0.184 4.167 4.350 0.002 0.000 0.193 498 E C 1.907 178.386 176.600 -0.202 0.000 0.989 498 E CA 1.337 57.660 56.400 -0.130 0.000 0.800 498 E CB -0.226 29.394 29.700 -0.133 0.000 0.746 498 E HN 0.675 nan 8.360 nan 0.000 0.452 499 L N 0.536 121.573 121.223 -0.309 0.000 2.056 499 L HA -0.151 4.190 4.340 0.002 0.000 0.207 499 L C 2.621 179.352 176.870 -0.231 0.000 1.078 499 L CA 0.799 55.421 54.840 -0.363 0.000 0.749 499 L CB -0.445 41.308 42.059 -0.511 0.000 0.901 499 L HN 0.181 nan 8.230 nan 0.000 0.433 500 I N -0.354 120.109 120.570 -0.179 0.000 2.163 500 I HA -0.252 3.919 4.170 0.002 0.000 0.243 500 I C 2.404 178.467 176.117 -0.090 0.000 1.085 500 I CA 1.196 62.424 61.300 -0.121 0.000 1.347 500 I CB -0.289 37.656 38.000 -0.090 0.000 1.044 500 I HN 0.046 nan 8.210 nan 0.000 0.408 501 V N 0.520 120.394 119.914 -0.066 0.000 2.548 501 V HA -0.171 3.950 4.120 0.002 0.000 0.249 501 V C 2.464 178.522 176.094 -0.061 0.000 1.055 501 V CA 1.464 63.747 62.300 -0.028 0.000 1.065 501 V CB -0.787 31.044 31.823 0.013 0.000 0.681 501 V HN 0.350 nan 8.190 nan 0.000 0.462 502 R N -0.640 119.803 120.500 -0.095 0.000 2.092 502 R HA -0.131 4.210 4.340 0.002 0.000 0.231 502 R C 2.382 178.609 176.300 -0.120 0.000 1.119 502 R CA 1.736 57.779 56.100 -0.096 0.000 0.970 502 R CB -0.665 29.571 30.300 -0.106 0.000 0.864 502 R HN 0.475 nan 8.270 nan 0.000 0.440 503 C N 0.086 119.291 119.300 -0.158 0.000 2.432 503 C HA -0.057 4.404 4.460 0.002 0.000 0.277 503 C C 2.930 177.760 174.990 -0.268 0.000 1.249 503 C CA 0.831 59.723 59.018 -0.209 0.000 1.725 503 C CB -0.953 26.642 27.740 -0.241 0.000 2.028 503 C HN 0.579 nan 8.230 nan 0.000 0.477 504 A N 0.246 122.928 122.820 -0.230 0.000 1.933 504 A HA -0.147 4.174 4.320 0.002 0.000 0.218 504 A C 2.115 179.637 177.584 -0.105 0.000 1.175 504 A CA 1.694 53.585 52.037 -0.242 0.000 0.628 504 A CB -0.572 18.427 19.000 -0.002 0.000 0.814 504 A HN 0.642 nan 8.150 nan 0.000 0.444 505 M N -1.513 118.052 119.600 -0.059 0.000 2.460 505 M HA 0.005 4.486 4.480 0.002 0.000 0.263 505 M C 2.212 178.473 176.300 -0.066 0.000 1.071 505 M CA 1.025 56.310 55.300 -0.024 0.000 1.096 505 M CB -0.276 32.311 32.600 -0.022 0.000 1.408 505 M HN 0.457 nan 8.290 nan 0.000 0.463 506 M N -0.486 119.044 119.600 -0.116 0.000 2.334 506 M HA -0.034 4.447 4.480 0.002 0.000 0.266 506 M C 1.072 177.279 176.300 -0.154 0.000 1.082 506 M CA 0.758 55.984 55.300 -0.124 0.000 1.141 506 M CB 0.302 32.824 32.600 -0.130 0.000 1.380 506 M HN 0.056 nan 8.290 nan 0.000 0.440 507 R N 1.394 121.773 120.500 -0.202 0.000 2.207 507 R HA 0.105 4.446 4.340 0.002 0.000 0.334 507 R C -0.679 175.530 176.300 -0.151 0.000 1.013 507 R CA -0.282 55.709 56.100 -0.182 0.000 0.858 507 R CB 0.597 30.720 30.300 -0.296 0.000 1.094 507 R HN -0.126 nan 8.270 nan 0.000 0.457 508 K N 5.015 125.239 120.400 -0.293 0.000 3.127 508 K HA 0.122 4.443 4.320 0.002 0.000 0.236 508 K C -0.945 175.390 176.600 -0.441 0.000 1.271 508 K CA -0.054 55.783 56.287 -0.749 0.000 1.224 508 K CB 0.085 32.156 32.500 -0.716 0.000 1.482 508 K HN 0.830 nan 8.250 nan 0.000 0.435 509 E N -2.150 117.991 120.200 -0.097 0.000 2.403 509 E HA 0.309 4.661 4.350 0.002 0.000 0.280 509 E C -1.279 175.402 176.600 0.135 0.000 1.101 509 E CA -0.849 55.589 56.400 0.064 0.000 0.856 509 E CB 0.470 30.205 29.700 0.058 0.000 1.303 509 E HN -0.160 nan 8.360 nan 0.000 0.441 510 S N 0.562 116.314 115.700 0.086 0.000 2.429 510 S HA 0.556 5.027 4.470 0.002 0.000 0.302 510 S C -0.727 173.983 174.600 0.183 0.000 1.115 510 S CA -0.710 57.538 58.200 0.080 0.000 1.095 510 S CB 0.659 63.802 63.200 -0.095 0.000 0.987 510 S HN 0.440 nan 8.310 nan 0.000 0.474 511 R N 2.022 122.705 120.500 0.304 0.000 2.533 511 R HA 0.533 4.875 4.340 0.002 0.000 0.288 511 R C 0.681 177.187 176.300 0.342 0.000 1.039 511 R CA 0.270 56.536 56.100 0.277 0.000 0.909 511 R CB 0.962 31.422 30.300 0.266 0.000 1.195 511 R HN 0.879 nan 8.270 nan 0.000 0.438 512 G N 3.016 111.939 108.800 0.204 0.000 2.611 512 G HA2 -0.371 3.591 3.960 0.002 0.000 0.301 512 G HA3 -0.371 3.591 3.960 0.002 0.000 0.301 512 G C 0.590 175.671 174.900 0.301 0.000 1.233 512 G CA 0.428 45.627 45.100 0.164 0.000 0.993 512 G HN 0.555 nan 8.290 nan 0.000 0.553 513 L N 1.290 122.754 121.223 0.402 0.000 2.551 513 L HA 0.109 4.450 4.340 0.002 0.000 0.228 513 L C 1.410 178.564 176.870 0.473 0.000 1.153 513 L CA 0.461 55.557 54.840 0.427 0.000 0.851 513 L CB -0.219 42.112 42.059 0.454 0.000 0.959 513 L HN 0.560 nan 8.230 nan 0.000 0.451 514 H N -0.122 119.206 119.070 0.430 0.000 2.690 514 H HA 0.152 4.709 4.556 0.002 0.000 0.289 514 H C -1.487 174.006 175.328 0.276 0.000 1.089 514 H CA -0.533 55.653 56.048 0.230 0.000 1.299 514 H CB 0.699 30.466 29.762 0.008 0.000 1.405 514 H HN -0.041 nan 8.280 nan 0.000 0.463 515 F N 4.617 124.437 119.950 -0.218 0.000 2.496 515 F HA 0.224 4.752 4.527 0.003 0.000 0.341 515 F C -0.714 174.944 175.800 -0.237 0.000 1.134 515 F CA -0.439 57.464 58.000 -0.163 0.000 0.968 515 F CB 1.702 40.663 39.000 -0.064 0.000 1.205 515 F HN 0.379 nan 8.300 nan 0.000 0.436 516 T N 6.815 121.093 114.554 -0.460 0.000 2.841 516 T HA 0.359 4.710 4.350 0.002 0.000 0.285 516 T C 0.965 175.477 174.700 -0.314 0.000 0.991 516 T CA -0.588 61.343 62.100 -0.283 0.000 0.966 516 T CB 0.965 69.729 68.868 -0.173 0.000 0.962 516 T HN 0.656 nan 8.240 nan 0.000 0.438 517 L N 2.845 123.948 121.223 -0.199 0.000 2.265 517 L HA 0.032 4.373 4.340 0.002 0.000 0.215 517 L C 1.812 178.560 176.870 -0.203 0.000 1.117 517 L CA 0.939 55.668 54.840 -0.184 0.000 0.782 517 L CB -0.157 41.866 42.059 -0.059 0.000 0.914 517 L HN 0.659 nan 8.230 nan 0.000 0.441 518 D N -0.859 119.400 120.400 -0.235 0.000 2.363 518 D HA -0.057 4.584 4.640 0.002 0.000 0.220 518 D C -0.177 175.685 176.300 -0.731 0.000 0.994 518 D CA 0.981 54.696 54.000 -0.474 0.000 0.890 518 D CB 0.316 40.782 40.800 -0.558 0.000 0.906 518 D HN 0.344 nan 8.370 nan 0.000 0.530 519 Y N -0.655 119.570 120.300 -0.126 0.000 2.529 519 Y HA 0.185 4.736 4.550 0.002 0.000 0.319 519 Y C -1.851 173.957 175.900 -0.152 0.000 1.063 519 Y CA -1.537 56.504 58.100 -0.099 0.000 1.178 519 Y CB 1.329 39.756 38.460 -0.054 0.000 1.123 519 Y HN -0.139 nan 8.280 nan 0.000 0.625 520 P HA -0.134 nan 4.420 nan 0.000 0.225 520 P C -0.026 177.237 177.300 -0.061 0.000 1.148 520 P CA 1.281 64.280 63.100 -0.168 0.000 0.779 520 P CB 0.777 32.390 31.700 -0.145 0.000 0.780 521 E N -0.478 119.727 120.200 0.009 0.000 2.254 521 E HA 0.396 4.747 4.350 0.002 0.000 0.261 521 E C 0.091 176.721 176.600 0.051 0.000 1.051 521 E CA -1.123 55.296 56.400 0.031 0.000 0.902 521 E CB 0.996 30.718 29.700 0.036 0.000 1.168 521 E HN 0.013 nan 8.360 nan 0.000 0.423 522 L N 1.799 123.051 121.223 0.048 0.000 2.417 522 L HA 0.198 4.539 4.340 0.002 0.000 0.268 522 L C 0.285 177.180 176.870 0.042 0.000 1.158 522 L CA -0.272 54.599 54.840 0.052 0.000 0.819 522 L CB 0.091 42.173 42.059 0.040 0.000 1.112 522 L HN 0.296 nan 8.230 nan 0.000 0.458 523 L N 1.324 122.571 121.223 0.040 0.000 2.472 523 L HA 0.105 4.446 4.340 0.002 0.000 0.260 523 L C 1.546 178.419 176.870 0.005 0.000 1.209 523 L CA -0.106 54.754 54.840 0.034 0.000 0.817 523 L CB 1.113 43.196 42.059 0.039 0.000 1.106 523 L HN 0.789 nan 8.230 nan 0.000 0.479 524 T N -3.105 111.444 114.554 -0.008 0.000 2.978 524 T HA -0.002 4.349 4.350 0.002 0.000 0.262 524 T C 0.625 175.116 174.700 -0.348 0.000 1.063 524 T CA 0.672 62.685 62.100 -0.145 0.000 1.140 524 T CB -0.114 68.669 68.868 -0.142 0.000 0.886 524 T HN 0.392 nan 8.240 nan 0.000 0.470 525 H N 0.607 119.690 119.070 0.021 0.000 2.539 525 H HA 0.761 5.318 4.556 0.002 0.000 0.332 525 H C -0.742 174.599 175.328 0.022 0.000 1.031 525 H CA -0.415 55.645 56.048 0.020 0.000 1.206 525 H CB 1.917 31.688 29.762 0.014 0.000 1.446 525 H HN 0.173 nan 8.280 nan 0.000 0.496 526 S N 1.537 117.302 115.700 0.108 0.000 2.720 526 S HA 0.852 5.323 4.470 0.002 0.000 0.287 526 S C -0.372 174.279 174.600 0.085 0.000 1.168 526 S CA 0.034 58.286 58.200 0.086 0.000 0.832 526 S CB 2.380 65.625 63.200 0.075 0.000 1.166 526 S HN 0.962 nan 8.310 nan 0.000 0.493 527 G N 0.990 109.840 108.800 0.084 0.000 2.340 527 G HA2 0.466 4.427 3.960 0.002 0.000 0.299 527 G HA3 0.466 4.427 3.960 0.002 0.000 0.299 527 G C -3.373 171.582 174.900 0.092 0.000 1.291 527 G CA -0.623 44.528 45.100 0.085 0.000 0.841 527 G HN 0.593 nan 8.290 nan 0.000 0.500 528 P HA 0.389 nan 4.420 nan 0.000 0.274 528 P C -0.372 176.912 177.300 -0.027 0.000 1.246 528 P CA -0.059 63.059 63.100 0.031 0.000 0.795 528 P CB 1.186 32.832 31.700 -0.090 0.000 1.006 529 S N 0.914 116.570 115.700 -0.073 0.000 2.457 529 S HA 0.484 4.955 4.470 0.002 0.000 0.289 529 S C 0.288 174.803 174.600 -0.141 0.000 1.163 529 S CA -0.468 57.665 58.200 -0.112 0.000 1.078 529 S CB -0.052 63.049 63.200 -0.165 0.000 0.987 529 S HN 0.269 nan 8.310 nan 0.000 0.482 530 I N 3.892 124.406 120.570 -0.094 0.000 2.466 530 I HA 0.458 4.629 4.170 0.002 0.000 0.289 530 I C -0.865 175.246 176.117 -0.009 0.000 1.026 530 I CA -0.562 60.699 61.300 -0.065 0.000 1.078 530 I CB 1.481 39.457 38.000 -0.039 0.000 1.249 530 I HN 0.335 nan 8.210 nan 0.000 0.429 531 L N 4.444 125.694 121.223 0.046 0.000 2.341 531 L HA 0.603 4.945 4.340 0.002 0.000 0.267 531 L C -0.328 176.708 176.870 0.276 0.000 1.009 531 L CA -0.556 54.369 54.840 0.141 0.000 0.819 531 L CB 2.255 44.383 42.059 0.114 0.000 1.323 531 L HN 0.451 nan 8.230 nan 0.000 0.425 532 S N 1.332 117.193 115.700 0.269 0.000 2.594 532 S HA 0.616 5.087 4.470 0.002 0.000 0.296 532 S C -2.347 172.211 174.600 -0.070 0.000 1.124 532 S CA -0.908 57.349 58.200 0.094 0.000 1.011 532 S CB 1.829 65.042 63.200 0.023 0.000 1.016 532 S HN 0.392 nan 8.310 nan 0.000 0.485 533 P HA 0.000 nan 4.420 nan 0.000 0.216 533 P CA 0.000 62.535 63.100 -0.941 0.000 0.800 533 P CB 0.000 30.856 31.700 -1.406 0.000 0.726