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 2ows_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEVSLYTTRE PKLIQPLLDA FAKDSGIKVN TVFVKDGLLE RVRAEGDKSP DATA SEQUENCE ADVLMTVDIG NLIDLVNGGV TQKIQSQTLD SVVPANLRGA EGSWYALSLR DATA SEQUENCE DRVLYVEKDL KLDSFRYGDL ADPKWKGKVc IRSGQHPYNT ALVAAMIAHD DATA SEQUENCE GAEATEKWLR GVKANLARKA AGGDRDVARD ILGGIcDIGL ANAYYVGHMK DATA SEQUENCE NAEPGTDARK WGDAIKVVRP TFAXXXXGGT HVNISGAAVA AHAPNKANAV DATA SEQUENCE KLLEYLVSEP AQTLYAQANY EYPVRAGVKL DAVVASFGPL KVDTLPVAEI DATA SEQUENCE AKYRKQASEL VDKVGFDN 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.315 176.300 0.025 0.000 2.045 6 D CA 0.000 54.007 54.000 0.012 0.000 0.868 6 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 7 E N 0.432 120.658 120.200 0.043 0.000 2.449 7 E HA 0.787 5.144 4.350 0.011 0.000 0.278 7 E C -1.622 175.027 176.600 0.082 0.000 0.992 7 E CA -1.088 55.350 56.400 0.063 0.000 0.807 7 E CB 2.515 32.248 29.700 0.055 0.000 1.350 7 E HN 0.069 nan 8.360 nan 0.000 0.462 8 V N 0.600 120.574 119.914 0.100 0.000 2.891 8 V HA 0.480 4.606 4.120 0.011 0.000 0.304 8 V C -1.618 174.534 176.094 0.097 0.000 1.171 8 V CA -0.383 61.974 62.300 0.095 0.000 0.943 8 V CB 2.448 34.337 31.823 0.110 0.000 1.037 8 V HN 0.799 nan 8.190 nan 0.000 0.427 9 S N 6.285 122.045 115.700 0.100 0.000 2.433 9 S HA 0.628 5.105 4.470 0.011 0.000 0.310 9 S C -0.730 173.978 174.600 0.180 0.000 1.097 9 S CA -0.319 57.975 58.200 0.157 0.000 1.103 9 S CB 1.210 64.539 63.200 0.214 0.000 0.992 9 S HN 0.707 nan 8.310 nan 0.000 0.469 10 L N 5.142 126.481 121.223 0.193 0.000 2.262 10 L HA 0.501 4.848 4.340 0.011 0.000 0.288 10 L C -1.641 175.422 176.870 0.322 0.000 1.035 10 L CA -0.346 54.612 54.840 0.197 0.000 0.820 10 L CB 0.018 42.145 42.059 0.115 0.000 1.204 10 L HN 0.509 nan 8.230 nan 0.000 0.424 11 Y N 3.457 123.794 120.300 0.062 0.000 2.383 11 Y HA 0.548 5.105 4.550 0.011 0.000 0.344 11 Y C 0.627 176.580 175.900 0.089 0.000 0.986 11 Y CA -0.548 57.594 58.100 0.071 0.000 1.175 11 Y CB 1.427 39.918 38.460 0.052 0.000 1.152 11 Y HN 0.615 nan 8.280 nan 0.000 0.511 12 T N 0.968 115.658 114.554 0.226 0.000 2.886 12 T HA 0.283 4.639 4.350 0.011 0.000 0.292 12 T C 0.770 175.628 174.700 0.262 0.000 1.012 12 T CA -0.278 61.955 62.100 0.221 0.000 0.982 12 T CB 0.866 69.854 68.868 0.201 0.000 1.018 12 T HN 0.704 nan 8.240 nan 0.000 0.451 13 T N 1.967 116.650 114.554 0.215 0.000 3.100 13 T HA 0.280 4.637 4.350 0.011 0.000 0.253 13 T C 0.652 175.562 174.700 0.349 0.000 1.118 13 T CA -0.047 62.188 62.100 0.225 0.000 1.058 13 T CB -0.099 68.843 68.868 0.123 0.000 0.953 13 T HN 0.532 nan 8.240 nan 0.000 0.515 14 R N 3.075 123.730 120.500 0.258 0.000 2.297 14 R HA 0.264 4.610 4.340 0.011 0.000 0.308 14 R C 0.247 176.553 176.300 0.011 0.000 1.029 14 R CA -0.674 55.508 56.100 0.137 0.000 0.929 14 R CB 0.753 31.090 30.300 0.062 0.000 1.046 14 R HN 0.500 nan 8.270 nan 0.000 0.461 15 E N 5.941 126.024 120.200 -0.195 0.000 2.558 15 E HA -0.041 4.316 4.350 0.011 0.000 0.255 15 E C -1.722 174.681 176.600 -0.328 0.000 0.968 15 E CA -1.202 54.852 56.400 -0.576 0.000 0.939 15 E CB 0.625 30.036 29.700 -0.482 0.000 0.921 15 E HN 0.367 nan 8.360 nan 0.000 0.477 16 P HA -0.208 nan 4.420 nan 0.000 0.222 16 P C 1.174 178.402 177.300 -0.120 0.000 1.142 16 P CA 1.156 64.169 63.100 -0.146 0.000 0.788 16 P CB 0.124 31.758 31.700 -0.110 0.000 0.767 17 K N 0.382 120.688 120.400 -0.157 0.000 2.103 17 K HA -0.120 4.207 4.320 0.011 0.000 0.207 17 K C 2.046 178.584 176.600 -0.103 0.000 1.048 17 K CA 1.076 57.295 56.287 -0.113 0.000 0.930 17 K CB -0.536 31.894 32.500 -0.116 0.000 0.716 17 K HN 0.197 nan 8.250 nan 0.000 0.444 18 L N 0.832 121.978 121.223 -0.129 0.000 2.362 18 L HA -0.114 4.232 4.340 0.011 0.000 0.219 18 L C 1.965 178.754 176.870 -0.136 0.000 1.134 18 L CA 0.888 55.635 54.840 -0.155 0.000 0.807 18 L CB -0.131 41.806 42.059 -0.203 0.000 0.927 18 L HN 0.331 nan 8.230 nan 0.000 0.447 19 I N -6.819 113.708 120.570 -0.071 0.000 4.442 19 I HA 0.103 4.280 4.170 0.011 0.000 0.331 19 I C 1.903 178.041 176.117 0.035 0.000 1.364 19 I CA -0.073 61.229 61.300 0.003 0.000 1.207 19 I CB 0.192 38.233 38.000 0.068 0.000 1.298 19 I HN -0.103 nan 8.210 nan 0.000 0.463 20 Q N 2.835 122.638 119.800 0.005 0.000 2.050 20 Q HA -0.027 4.320 4.340 0.011 0.000 0.202 20 Q C -0.649 175.375 176.000 0.040 0.000 0.980 20 Q CA 2.635 58.450 55.803 0.020 0.000 0.840 20 Q CB -1.286 27.450 28.738 -0.004 0.000 0.898 20 Q HN 0.353 nan 8.270 nan 0.000 0.424 21 P HA -0.158 nan 4.420 nan 0.000 0.215 21 P C 1.170 178.524 177.300 0.090 0.000 1.153 21 P CA 1.588 64.715 63.100 0.044 0.000 0.853 21 P CB -0.298 31.416 31.700 0.023 0.000 0.788 22 L N -3.435 117.861 121.223 0.122 0.000 2.141 22 L HA -0.048 4.298 4.340 0.011 0.000 0.209 22 L C 2.147 179.190 176.870 0.289 0.000 1.094 22 L CA 1.781 56.759 54.840 0.230 0.000 0.763 22 L CB -1.892 40.302 42.059 0.224 0.000 0.908 22 L HN -0.132 nan 8.230 nan 0.000 0.437 23 L N -0.142 121.195 121.223 0.189 0.000 2.093 23 L HA -0.107 4.239 4.340 0.011 0.000 0.208 23 L C 2.283 179.230 176.870 0.128 0.000 1.085 23 L CA 1.024 55.955 54.840 0.151 0.000 0.755 23 L CB -0.800 41.321 42.059 0.103 0.000 0.904 23 L HN 0.273 nan 8.230 nan 0.000 0.435 24 D N 0.399 120.855 120.400 0.092 0.000 2.144 24 D HA -0.151 4.496 4.640 0.011 0.000 0.199 24 D C 2.229 178.553 176.300 0.040 0.000 0.984 24 D CA 1.463 55.497 54.000 0.057 0.000 0.834 24 D CB -0.005 40.819 40.800 0.040 0.000 0.955 24 D HN 0.298 nan 8.370 nan 0.000 0.465 25 A N 0.353 123.213 122.820 0.066 0.000 1.902 25 A HA -0.158 4.168 4.320 0.011 0.000 0.217 25 A C 2.114 179.665 177.584 -0.055 0.000 1.181 25 A CA 0.990 53.053 52.037 0.043 0.000 0.623 25 A CB -1.007 18.070 19.000 0.127 0.000 0.818 25 A HN 0.265 nan 8.150 nan 0.000 0.443 26 F N 1.101 120.857 119.950 -0.323 0.000 2.095 26 F HA -0.109 4.425 4.527 0.012 0.000 0.298 26 F C 2.484 178.110 175.800 -0.291 0.000 1.104 26 F CA 1.416 59.057 58.000 -0.597 0.000 1.232 26 F CB -0.428 38.026 39.000 -0.910 0.000 0.987 26 F HN 0.245 nan 8.300 nan 0.000 0.475 27 A N 0.235 122.993 122.820 -0.104 0.000 1.902 27 A HA -0.218 4.109 4.320 0.011 0.000 0.217 27 A C 2.319 179.792 177.584 -0.185 0.000 1.181 27 A CA 1.846 53.799 52.037 -0.140 0.000 0.623 27 A CB -0.890 18.116 19.000 0.011 0.000 0.818 27 A HN 0.490 nan 8.150 nan 0.000 0.443 28 K N -0.553 119.771 120.400 -0.126 0.000 2.026 28 K HA -0.211 4.116 4.320 0.011 0.000 0.208 28 K C 1.306 177.819 176.600 -0.145 0.000 1.048 28 K CA 1.864 58.089 56.287 -0.104 0.000 0.929 28 K CB -0.219 32.245 32.500 -0.060 0.000 0.713 28 K HN 0.370 nan 8.250 nan 0.000 0.439 29 D N -0.223 120.064 120.400 -0.189 0.000 2.149 29 D HA -0.103 4.544 4.640 0.011 0.000 0.201 29 D C 2.001 178.150 176.300 -0.252 0.000 0.972 29 D CA 1.551 55.439 54.000 -0.187 0.000 0.835 29 D CB -0.025 40.679 40.800 -0.159 0.000 0.966 29 D HN 0.347 nan 8.370 nan 0.000 0.476 30 S N -1.136 114.310 115.700 -0.423 0.000 2.458 30 S HA 0.225 4.702 4.470 0.011 0.000 0.223 30 S C 1.874 176.295 174.600 -0.299 0.000 1.019 30 S CA 0.911 58.838 58.200 -0.454 0.000 0.937 30 S CB 0.443 63.109 63.200 -0.889 0.000 0.788 30 S HN 0.288 nan 8.310 nan 0.000 0.511 31 G N 1.100 109.748 108.800 -0.254 0.000 2.179 31 G HA2 -0.228 3.739 3.960 0.011 0.000 0.260 31 G HA3 -0.228 3.739 3.960 0.011 0.000 0.260 31 G C -0.012 174.809 174.900 -0.132 0.000 0.977 31 G CA 0.283 45.290 45.100 -0.155 0.000 0.641 31 G HN 0.606 nan 8.290 nan 0.000 0.533 32 I N 1.286 121.741 120.570 -0.191 0.000 2.312 32 I HA 0.262 4.438 4.170 0.011 0.000 0.291 32 I C 0.822 176.938 176.117 -0.002 0.000 1.031 32 I CA -0.603 60.649 61.300 -0.079 0.000 1.293 32 I CB 1.352 39.326 38.000 -0.044 0.000 1.403 32 I HN 0.063 nan 8.210 nan 0.000 0.484 33 K N 6.073 126.489 120.400 0.027 0.000 2.416 33 K HA 0.253 4.579 4.320 0.011 0.000 0.283 33 K C -0.902 175.756 176.600 0.097 0.000 1.037 33 K CA -0.270 56.046 56.287 0.049 0.000 0.995 33 K CB 0.710 33.231 32.500 0.035 0.000 0.938 33 K HN 0.408 nan 8.250 nan 0.000 0.475 34 V N 5.373 125.354 119.914 0.111 0.000 2.370 34 V HA 0.144 4.271 4.120 0.011 0.000 0.279 34 V C -0.323 175.822 176.094 0.086 0.000 1.029 34 V CA -0.973 61.399 62.300 0.119 0.000 0.870 34 V CB 1.205 33.109 31.823 0.134 0.000 0.984 34 V HN 0.771 nan 8.190 nan 0.000 0.451 35 N N 3.154 121.907 118.700 0.089 0.000 2.426 35 N HA 0.307 5.053 4.740 0.011 0.000 0.257 35 N C -0.129 175.434 175.510 0.089 0.000 1.002 35 N CA -0.221 52.878 53.050 0.081 0.000 0.942 35 N CB 1.612 40.153 38.487 0.089 0.000 1.112 35 N HN 0.586 nan 8.380 nan 0.000 0.499 36 T N 1.234 115.828 114.554 0.068 0.000 2.744 36 T HA 0.314 4.671 4.350 0.011 0.000 0.291 36 T C 0.357 175.083 174.700 0.042 0.000 0.957 36 T CA -0.451 61.691 62.100 0.069 0.000 1.002 36 T CB 1.039 69.942 68.868 0.057 0.000 0.919 36 T HN 0.050 nan 8.240 nan 0.000 0.468 37 V N 5.038 124.959 119.914 0.013 0.000 2.326 37 V HA 0.344 4.471 4.120 0.011 0.000 0.281 37 V C -0.473 175.609 176.094 -0.021 0.000 1.015 37 V CA -1.004 61.222 62.300 -0.124 0.000 0.823 37 V CB 0.588 32.086 31.823 -0.542 0.000 1.009 37 V HN 0.806 nan 8.190 nan 0.000 0.436 38 F N 6.534 126.416 119.950 -0.114 0.000 2.445 38 F HA 0.538 5.071 4.527 0.011 0.000 0.359 38 F C 0.005 175.756 175.800 -0.082 0.000 1.101 38 F CA -0.689 57.271 58.000 -0.066 0.000 1.177 38 F CB 1.127 40.106 39.000 -0.036 0.000 1.110 38 F HN 0.243 nan 8.300 nan 0.000 0.522 39 V N 8.882 128.577 119.914 -0.364 0.000 2.266 39 V HA 0.123 4.249 4.120 0.011 0.000 0.271 39 V C 0.933 176.697 176.094 -0.550 0.000 1.032 39 V CA -0.837 61.215 62.300 -0.414 0.000 0.806 39 V CB 0.745 32.478 31.823 -0.150 0.000 1.052 39 V HN 0.789 nan 8.190 nan 0.000 0.449 40 K N 1.578 121.463 120.400 -0.859 0.000 2.074 40 K HA -0.090 4.237 4.320 0.011 0.000 0.209 40 K C 0.258 176.734 176.600 -0.207 0.000 1.048 40 K CA 1.401 57.331 56.287 -0.596 0.000 0.926 40 K CB 0.358 32.581 32.500 -0.462 0.000 0.713 40 K HN 0.553 nan 8.250 nan 0.000 0.444 41 D N -2.176 118.124 120.400 -0.166 0.000 2.615 41 D HA 0.339 4.986 4.640 0.011 0.000 0.267 41 D C -0.587 175.675 176.300 -0.063 0.000 1.236 41 D CA 0.548 54.502 54.000 -0.077 0.000 0.839 41 D CB 1.738 42.508 40.800 -0.050 0.000 1.380 41 D HN 0.256 nan 8.370 nan 0.000 0.433 42 G N 1.117 109.899 108.800 -0.031 0.000 2.272 42 G HA2 -0.266 3.701 3.960 0.011 0.000 0.280 42 G HA3 -0.266 3.701 3.960 0.011 0.000 0.280 42 G C 0.887 175.787 174.900 0.001 0.000 1.067 42 G CA 0.631 45.722 45.100 -0.016 0.000 0.902 42 G HN 0.405 nan 8.290 nan 0.000 0.500 43 L N -0.042 121.189 121.223 0.013 0.000 2.017 43 L HA 0.081 4.428 4.340 0.011 0.000 0.208 43 L C 2.649 179.555 176.870 0.060 0.000 1.073 43 L CA 2.848 57.720 54.840 0.054 0.000 0.745 43 L CB -0.584 41.515 42.059 0.068 0.000 0.894 43 L HN 0.545 nan 8.230 nan 0.000 0.432 44 L N -0.236 121.008 121.223 0.035 0.000 2.013 44 L HA -0.251 4.096 4.340 0.011 0.000 0.212 44 L C 2.337 179.225 176.870 0.030 0.000 1.073 44 L CA 2.015 56.871 54.840 0.027 0.000 0.753 44 L CB -0.896 41.170 42.059 0.011 0.000 0.890 44 L HN 0.346 nan 8.230 nan 0.000 0.432 45 E N -0.552 119.662 120.200 0.023 0.000 2.077 45 E HA -0.214 4.143 4.350 0.011 0.000 0.193 45 E C 2.331 178.951 176.600 0.033 0.000 0.989 45 E CA 1.465 57.877 56.400 0.021 0.000 0.800 45 E CB -0.301 29.404 29.700 0.009 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.452 46 R N 0.326 120.855 120.500 0.048 0.000 2.073 46 R HA -0.117 4.230 4.340 0.011 0.000 0.234 46 R C 1.985 178.348 176.300 0.105 0.000 1.134 46 R CA 1.444 57.590 56.100 0.076 0.000 0.952 46 R CB -0.299 30.056 30.300 0.092 0.000 0.850 46 R HN 0.075 nan 8.270 nan 0.000 0.433 47 V N 1.215 121.193 119.914 0.107 0.000 2.343 47 V HA -0.198 3.929 4.120 0.011 0.000 0.247 47 V C 2.554 178.676 176.094 0.047 0.000 1.051 47 V CA 1.909 64.247 62.300 0.064 0.000 1.036 47 V CB -0.652 31.178 31.823 0.011 0.000 0.654 47 V HN 0.371 nan 8.190 nan 0.000 0.451 48 R N 0.053 120.579 120.500 0.044 0.000 2.083 48 R HA -0.163 4.184 4.340 0.011 0.000 0.237 48 R C 2.417 178.733 176.300 0.027 0.000 1.137 48 R CA 1.659 57.781 56.100 0.036 0.000 0.951 48 R CB -0.602 29.715 30.300 0.028 0.000 0.851 48 R HN 0.540 nan 8.270 nan 0.000 0.434 49 A N 0.912 123.749 122.820 0.029 0.000 1.969 49 A HA -0.159 4.167 4.320 0.011 0.000 0.218 49 A C 1.756 179.351 177.584 0.020 0.000 1.169 49 A CA 1.255 53.304 52.037 0.021 0.000 0.635 49 A CB -0.225 18.789 19.000 0.023 0.000 0.810 49 A HN 0.356 nan 8.150 nan 0.000 0.445 50 E N -0.968 119.252 120.200 0.033 0.000 2.358 50 E HA 0.259 4.616 4.350 0.011 0.000 0.195 50 E C 1.352 177.947 176.600 -0.008 0.000 1.010 50 E CA 0.167 56.585 56.400 0.030 0.000 0.856 50 E CB -0.186 29.555 29.700 0.068 0.000 0.795 50 E HN 0.696 nan 8.360 nan 0.000 0.504 51 G N 1.761 110.549 108.800 -0.020 0.000 2.569 51 G HA2 -0.364 3.603 3.960 0.011 0.000 0.259 51 G HA3 -0.364 3.603 3.960 0.011 0.000 0.259 51 G C 0.206 174.981 174.900 -0.207 0.000 1.263 51 G CA 0.179 45.229 45.100 -0.082 0.000 0.928 51 G HN 0.205 nan 8.290 nan 0.000 0.572 52 D N 0.421 120.604 120.400 -0.360 0.000 2.218 52 D HA -0.000 4.647 4.640 0.011 0.000 0.204 52 D C 2.166 178.282 176.300 -0.307 0.000 0.976 52 D CA 1.303 54.906 54.000 -0.662 0.000 0.853 52 D CB 0.059 40.594 40.800 -0.442 0.000 0.939 52 D HN 0.287 nan 8.370 nan 0.000 0.481 53 K N 0.220 120.532 120.400 -0.146 0.000 2.397 53 K HA 0.136 4.462 4.320 0.011 0.000 0.202 53 K C 0.216 176.805 176.600 -0.018 0.000 1.022 53 K CA -0.128 56.124 56.287 -0.057 0.000 1.141 53 K CB 0.370 32.848 32.500 -0.037 0.000 0.857 53 K HN -0.079 nan 8.250 nan 0.000 0.514 54 S N 2.636 118.323 115.700 -0.022 0.000 2.563 54 S HA 0.020 4.497 4.470 0.011 0.000 0.294 54 S C -1.618 172.980 174.600 -0.003 0.000 1.279 54 S CA -0.882 57.319 58.200 0.002 0.000 1.069 54 S CB 0.657 63.843 63.200 -0.023 0.000 0.828 54 S HN 0.010 nan 8.310 nan 0.000 0.497 55 P HA 0.106 nan 4.420 nan 0.000 0.230 55 P C 0.011 177.294 177.300 -0.029 0.000 1.158 55 P CA 0.431 63.564 63.100 0.056 0.000 0.769 55 P CB -0.132 31.662 31.700 0.158 0.000 0.807 56 A N 0.568 123.207 122.820 -0.302 0.000 2.548 56 A HA -0.008 4.319 4.320 0.011 0.000 0.247 56 A C 1.075 178.524 177.584 -0.226 0.000 1.067 56 A CA 0.541 52.212 52.037 -0.610 0.000 0.757 56 A CB -0.098 18.216 19.000 -1.142 0.000 0.996 56 A HN 0.025 nan 8.150 nan 0.000 0.504 57 D N 1.013 121.345 120.400 -0.112 0.000 2.725 57 D HA 0.160 4.807 4.640 0.011 0.000 0.269 57 D C -0.062 176.218 176.300 -0.033 0.000 1.018 57 D CA 1.133 55.109 54.000 -0.040 0.000 0.956 57 D CB 0.448 41.254 40.800 0.009 0.000 1.141 57 D HN 0.303 nan 8.370 nan 0.000 0.478 58 V N 2.114 122.022 119.914 -0.011 0.000 2.588 58 V HA 0.370 4.497 4.120 0.011 0.000 0.304 58 V C -0.385 175.736 176.094 0.045 0.000 1.042 58 V CA -0.691 61.617 62.300 0.015 0.000 0.877 58 V CB 2.570 34.401 31.823 0.014 0.000 0.996 58 V HN -0.007 nan 8.190 nan 0.000 0.425 59 L N 5.238 126.492 121.223 0.051 0.000 2.296 59 L HA 0.683 5.030 4.340 0.011 0.000 0.286 59 L C -0.362 176.572 176.870 0.107 0.000 1.023 59 L CA -0.243 54.649 54.840 0.087 0.000 0.812 59 L CB 1.564 43.657 42.059 0.056 0.000 1.223 59 L HN 0.631 nan 8.230 nan 0.000 0.421 60 M N 3.528 123.207 119.600 0.132 0.000 2.321 60 M HA 0.597 5.084 4.480 0.011 0.000 0.315 60 M C -0.953 175.428 176.300 0.135 0.000 1.052 60 M CA 0.114 55.494 55.300 0.134 0.000 0.936 60 M CB 2.243 34.933 32.600 0.149 0.000 1.639 60 M HN 0.656 nan 8.290 nan 0.000 0.433 61 T N 2.570 117.196 114.554 0.120 0.000 2.731 61 T HA 0.730 5.086 4.350 0.011 0.000 0.300 61 T C -1.825 172.934 174.700 0.098 0.000 1.283 61 T CA -0.468 61.694 62.100 0.103 0.000 1.005 61 T CB 1.776 70.687 68.868 0.071 0.000 1.420 61 T HN 0.514 nan 8.240 nan 0.000 0.503 62 V N 2.492 122.458 119.914 0.087 0.000 2.680 62 V HA 0.687 4.814 4.120 0.011 0.000 0.309 62 V C -0.638 175.500 176.094 0.073 0.000 1.052 62 V CA -0.286 62.067 62.300 0.088 0.000 0.908 62 V CB 1.588 33.474 31.823 0.105 0.000 1.001 62 V HN 1.103 nan 8.190 nan 0.000 0.431 63 D N 2.074 122.513 120.400 0.065 0.000 9.738 63 D HA -0.141 4.506 4.640 0.011 0.000 0.279 63 D C 0.260 176.533 176.300 -0.046 0.000 2.740 63 D CA 0.016 54.045 54.000 0.048 0.000 2.592 63 D CB 0.181 41.027 40.800 0.077 0.000 1.035 63 D HN 0.519 nan 8.370 nan 0.000 0.752 64 I N 4.508 125.026 120.570 -0.086 0.000 2.264 64 I HA -0.068 4.109 4.170 0.011 0.000 0.248 64 I C 2.356 178.322 176.117 -0.252 0.000 1.111 64 I CA 2.850 64.007 61.300 -0.240 0.000 1.382 64 I CB -0.487 37.380 38.000 -0.222 0.000 1.060 64 I HN 0.574 nan 8.210 nan 0.000 0.418 65 G N -0.145 108.576 108.800 -0.132 0.000 2.418 65 G HA2 -0.318 3.649 3.960 0.011 0.000 0.217 65 G HA3 -0.318 3.649 3.960 0.011 0.000 0.217 65 G C 1.523 176.354 174.900 -0.115 0.000 1.158 65 G CA 1.151 46.182 45.100 -0.114 0.000 0.771 65 G HN 0.547 nan 8.290 nan 0.000 0.545 66 N N -0.258 118.391 118.700 -0.085 0.000 2.120 66 N HA -0.075 4.671 4.740 0.011 0.000 0.188 66 N C 2.003 177.456 175.510 -0.096 0.000 1.024 66 N CA 0.719 53.731 53.050 -0.064 0.000 0.852 66 N CB -0.137 38.336 38.487 -0.023 0.000 1.003 66 N HN 0.201 nan 8.380 nan 0.000 0.424 67 L N 1.303 122.432 121.223 -0.158 0.000 2.017 67 L HA -0.040 4.307 4.340 0.011 0.000 0.208 67 L C 1.791 178.497 176.870 -0.273 0.000 1.073 67 L CA 1.437 56.152 54.840 -0.209 0.000 0.745 67 L CB -0.427 41.439 42.059 -0.321 0.000 0.894 67 L HN 0.212 nan 8.230 nan 0.000 0.432 68 I N -0.480 119.860 120.570 -0.384 0.000 2.361 68 I HA -0.281 3.896 4.170 0.011 0.000 0.251 68 I C 1.856 177.894 176.117 -0.131 0.000 1.133 68 I CA 1.090 62.215 61.300 -0.293 0.000 1.413 68 I CB -0.486 37.335 38.000 -0.299 0.000 1.073 68 I HN 0.292 nan 8.210 nan 0.000 0.424 69 D N 0.821 121.156 120.400 -0.109 0.000 2.178 69 D HA -0.132 4.514 4.640 0.011 0.000 0.201 69 D C 2.329 178.606 176.300 -0.038 0.000 0.980 69 D CA 1.162 55.125 54.000 -0.061 0.000 0.842 69 D CB -0.187 40.583 40.800 -0.051 0.000 0.948 69 D HN 0.309 nan 8.370 nan 0.000 0.472 70 L N 0.079 121.279 121.223 -0.039 0.000 2.046 70 L HA -0.138 4.209 4.340 0.011 0.000 0.208 70 L C 2.500 179.370 176.870 -0.000 0.000 1.077 70 L CA 0.644 55.477 54.840 -0.011 0.000 0.747 70 L CB -0.446 41.613 42.059 0.001 0.000 0.896 70 L HN -0.043 nan 8.230 nan 0.000 0.432 71 V N 0.158 120.074 119.914 0.003 0.000 2.270 71 V HA -0.277 3.850 4.120 0.011 0.000 0.245 71 V C 1.966 178.069 176.094 0.015 0.000 1.043 71 V CA 2.231 64.551 62.300 0.033 0.000 1.014 71 V CB -0.813 31.066 31.823 0.093 0.000 0.645 71 V HN 0.497 nan 8.190 nan 0.000 0.447 72 N N 0.455 119.154 118.700 -0.000 0.000 2.289 72 N HA -0.106 4.641 4.740 0.011 0.000 0.184 72 N C 1.663 177.171 175.510 -0.005 0.000 1.016 72 N CA 0.963 54.010 53.050 -0.005 0.000 0.872 72 N CB -0.249 38.227 38.487 -0.018 0.000 0.973 72 N HN 0.545 nan 8.380 nan 0.000 0.433 73 G N -0.314 108.484 108.800 -0.004 0.000 3.026 73 G HA2 0.200 4.167 3.960 0.011 0.000 0.208 73 G HA3 0.200 4.167 3.960 0.011 0.000 0.208 73 G C 0.931 175.836 174.900 0.008 0.000 1.169 73 G CA 0.293 45.394 45.100 0.001 0.000 0.788 73 G HN 0.352 nan 8.290 nan 0.000 0.533 74 G N -0.563 108.240 108.800 0.006 0.000 2.160 74 G HA2 -0.227 3.739 3.960 0.011 0.000 0.251 74 G HA3 -0.227 3.739 3.960 0.011 0.000 0.251 74 G C 0.913 175.814 174.900 0.002 0.000 1.008 74 G CA 0.871 45.974 45.100 0.005 0.000 0.724 74 G HN 1.423 nan 8.290 nan 0.000 0.514 75 V N -2.032 117.883 119.914 0.001 0.000 3.376 75 V HA 0.613 4.740 4.120 0.011 0.000 0.313 75 V C 0.846 176.923 176.094 -0.028 0.000 1.393 75 V CA 0.967 63.266 62.300 -0.002 0.000 1.125 75 V CB -0.185 31.646 31.823 0.013 0.000 1.037 75 V HN 1.157 nan 8.190 nan 0.000 0.440 76 T N -0.863 113.673 114.554 -0.029 0.000 2.930 76 T HA 0.751 5.108 4.350 0.011 0.000 0.290 76 T C -0.631 174.039 174.700 -0.050 0.000 1.052 76 T CA -0.551 61.536 62.100 -0.021 0.000 1.017 76 T CB 2.397 71.283 68.868 0.031 0.000 1.137 76 T HN 0.710 nan 8.240 nan 0.000 0.511 77 Q N 0.276 120.054 119.800 -0.037 0.000 2.433 77 Q HA 0.583 4.930 4.340 0.011 0.000 0.279 77 Q C -1.220 174.777 176.000 -0.006 0.000 1.105 77 Q CA -1.269 54.510 55.803 -0.041 0.000 0.815 77 Q CB 2.002 30.698 28.738 -0.069 0.000 1.403 77 Q HN 0.577 nan 8.270 nan 0.000 0.435 78 K N 1.517 121.909 120.400 -0.012 0.000 2.270 78 K HA 0.442 4.769 4.320 0.011 0.000 0.276 78 K C -0.147 176.460 176.600 0.012 0.000 1.023 78 K CA -0.153 56.131 56.287 -0.005 0.000 0.955 78 K CB 0.556 33.044 32.500 -0.019 0.000 0.975 78 K HN 0.620 nan 8.250 nan 0.000 0.471 79 I N -1.373 119.221 120.570 0.040 0.000 3.042 79 I HA 0.384 4.561 4.170 0.011 0.000 0.310 79 I C -1.376 174.774 176.117 0.054 0.000 1.117 79 I CA -1.322 60.007 61.300 0.048 0.000 1.003 79 I CB 2.240 40.278 38.000 0.063 0.000 1.228 79 I HN 0.312 nan 8.210 nan 0.000 0.443 80 Q N 2.345 122.165 119.800 0.032 0.000 2.333 80 Q HA 0.668 5.015 4.340 0.011 0.000 0.268 80 Q C -0.909 175.100 176.000 0.014 0.000 1.007 80 Q CA -0.423 55.395 55.803 0.025 0.000 0.810 80 Q CB 1.976 30.720 28.738 0.009 0.000 1.264 80 Q HN 0.672 nan 8.270 nan 0.000 0.452 81 S N 1.638 117.347 115.700 0.015 0.000 2.706 81 S HA 0.089 4.566 4.470 0.011 0.000 0.270 81 S C 0.017 174.605 174.600 -0.021 0.000 1.163 81 S CA -0.496 57.689 58.200 -0.024 0.000 1.042 81 S CB 1.021 64.167 63.200 -0.089 0.000 1.079 81 S HN 0.697 nan 8.310 nan 0.000 0.474 82 Q N 3.212 123.001 119.800 -0.018 0.000 2.170 82 Q HA -0.091 4.256 4.340 0.011 0.000 0.203 82 Q C 1.162 177.144 176.000 -0.031 0.000 0.976 82 Q CA 2.360 58.153 55.803 -0.016 0.000 0.858 82 Q CB -0.490 28.241 28.738 -0.012 0.000 0.907 82 Q HN 0.835 nan 8.270 nan 0.000 0.433 83 T N 1.537 116.062 114.554 -0.049 0.000 2.708 83 T HA -0.095 4.262 4.350 0.011 0.000 0.266 83 T C 2.019 176.660 174.700 -0.099 0.000 1.037 83 T CA 1.352 63.414 62.100 -0.063 0.000 1.146 83 T CB -0.196 68.634 68.868 -0.064 0.000 0.865 83 T HN 0.220 nan 8.240 nan 0.000 0.435 84 L N 0.727 121.849 121.223 -0.168 0.000 2.027 84 L HA -0.073 4.273 4.340 0.011 0.000 0.206 84 L C 2.457 179.279 176.870 -0.079 0.000 1.074 84 L CA 1.148 55.818 54.840 -0.285 0.000 0.745 84 L CB -0.450 41.139 42.059 -0.783 0.000 0.898 84 L HN 0.121 nan 8.230 nan 0.000 0.433 85 D N -0.672 119.736 120.400 0.014 0.000 2.178 85 D HA -0.140 4.507 4.640 0.011 0.000 0.202 85 D C 2.346 178.661 176.300 0.025 0.000 0.974 85 D CA 1.559 55.602 54.000 0.072 0.000 0.841 85 D CB -0.073 40.758 40.800 0.053 0.000 0.953 85 D HN 0.334 nan 8.370 nan 0.000 0.478 86 S N -0.661 115.038 115.700 -0.001 0.000 2.496 86 S HA 0.003 4.480 4.470 0.011 0.000 0.224 86 S C 1.935 176.532 174.600 -0.004 0.000 0.996 86 S CA 0.176 58.374 58.200 -0.003 0.000 0.927 86 S CB 0.044 63.239 63.200 -0.009 0.000 0.774 86 S HN 0.060 nan 8.310 nan 0.000 0.524 87 V N 1.039 120.945 119.914 -0.013 0.000 2.492 87 V HA 0.200 4.326 4.120 0.011 0.000 0.241 87 V C 0.856 176.957 176.094 0.011 0.000 1.041 87 V CA 0.493 62.785 62.300 -0.014 0.000 1.057 87 V CB 0.068 31.862 31.823 -0.047 0.000 0.711 87 V HN 0.399 nan 8.190 nan 0.000 0.468 88 V N 2.857 122.790 119.914 0.031 0.000 2.385 88 V HA 0.282 4.408 4.120 0.011 0.000 0.269 88 V C -2.285 173.838 176.094 0.048 0.000 1.043 88 V CA -1.771 60.569 62.300 0.067 0.000 0.906 88 V CB 0.755 32.671 31.823 0.155 0.000 0.995 88 V HN 0.323 nan 8.190 nan 0.000 0.467 89 P HA 0.049 nan 4.420 nan 0.000 0.266 89 P C 0.719 178.019 177.300 -0.000 0.000 1.193 89 P CA 0.191 63.307 63.100 0.027 0.000 0.770 89 P CB 0.721 32.446 31.700 0.041 0.000 0.836 90 A N 3.799 126.609 122.820 -0.016 0.000 1.940 90 A HA -0.230 4.096 4.320 0.011 0.000 0.219 90 A C 1.731 179.279 177.584 -0.060 0.000 1.176 90 A CA 1.963 53.967 52.037 -0.054 0.000 0.631 90 A CB -1.284 17.691 19.000 -0.041 0.000 0.814 90 A HN 0.732 nan 8.150 nan 0.000 0.446 91 N N 0.134 118.830 118.700 -0.007 0.000 2.550 91 N HA -0.036 4.710 4.740 0.011 0.000 0.186 91 N C 0.795 176.351 175.510 0.077 0.000 1.110 91 N CA 0.897 53.964 53.050 0.028 0.000 0.912 91 N CB -0.328 38.187 38.487 0.047 0.000 0.968 91 N HN 0.509 nan 8.380 nan 0.000 0.448 92 L N 0.031 121.282 121.223 0.046 0.000 3.066 92 L HA 0.326 4.672 4.340 0.011 0.000 0.265 92 L C 0.120 176.977 176.870 -0.023 0.000 1.232 92 L CA -0.431 54.492 54.840 0.139 0.000 1.031 92 L CB 0.064 42.203 42.059 0.135 0.000 1.379 92 L HN 0.164 nan 8.230 nan 0.000 0.563 93 R N -1.444 118.777 120.500 -0.466 0.000 2.774 93 R HA 0.716 5.063 4.340 0.011 0.000 0.272 93 R C -0.288 175.040 176.300 -1.620 0.000 1.000 93 R CA -0.796 54.597 56.100 -1.179 0.000 0.906 93 R CB 0.982 30.841 30.300 -0.735 0.000 1.227 93 R HN -0.080 nan 8.270 nan 0.000 0.468 94 G N 0.334 107.703 108.800 -2.385 0.000 2.507 94 G HA2 0.472 4.439 3.960 0.011 0.000 0.271 94 G HA3 0.472 4.439 3.960 0.011 0.000 0.271 94 G C -0.144 174.305 174.900 -0.752 0.000 1.189 94 G CA -0.524 43.684 45.100 -1.487 0.000 0.859 94 G HN 0.778 nan 8.290 nan 0.000 0.542 95 A N 0.960 123.546 122.820 -0.390 0.000 2.531 95 A HA 0.399 4.726 4.320 0.011 0.000 0.236 95 A C 0.849 178.295 177.584 -0.229 0.000 1.062 95 A CA 0.323 52.215 52.037 -0.243 0.000 0.760 95 A CB -0.044 18.878 19.000 -0.131 0.000 0.995 95 A HN 0.977 nan 8.150 nan 0.000 0.501 96 E N 0.452 120.550 120.200 -0.169 0.000 2.328 96 E HA -0.255 4.102 4.350 0.011 0.000 0.233 96 E C 0.852 177.383 176.600 -0.115 0.000 1.219 96 E CA 1.942 58.278 56.400 -0.108 0.000 0.717 96 E CB -2.307 27.352 29.700 -0.068 0.000 1.210 96 E HN 2.274 nan 8.360 nan 0.000 0.381 97 G N -0.422 108.253 108.800 -0.209 0.000 2.221 97 G HA2 -0.384 3.583 3.960 0.011 0.000 0.265 97 G HA3 -0.384 3.583 3.960 0.011 0.000 0.265 97 G C 0.979 175.771 174.900 -0.180 0.000 1.041 97 G CA 1.372 46.378 45.100 -0.157 0.000 0.807 97 G HN 0.869 nan 8.290 nan 0.000 0.502 98 S N -1.255 114.257 115.700 -0.313 0.000 2.406 98 S HA 0.284 4.760 4.470 0.011 0.000 0.228 98 S C 0.958 175.557 174.600 -0.003 0.000 1.020 98 S CA 1.083 59.208 58.200 -0.126 0.000 0.965 98 S CB -0.199 62.969 63.200 -0.055 0.000 0.798 98 S HN 1.680 nan 8.310 nan 0.000 0.488 99 W N -1.915 119.213 121.300 -0.287 0.000 3.161 99 W HA 0.619 5.285 4.660 0.009 0.000 0.314 99 W C -2.591 173.668 176.519 -0.432 0.000 1.245 99 W CA -1.466 55.768 57.345 -0.185 0.000 1.191 99 W CB 0.200 29.604 29.460 -0.092 0.000 1.392 99 W HN -0.066 nan 8.180 nan 0.000 0.568 100 Y N 1.327 121.800 120.300 0.288 0.000 2.421 100 Y HA 0.568 5.125 4.550 0.011 0.000 0.339 100 Y C 0.630 176.691 175.900 0.269 0.000 0.996 100 Y CA -0.876 57.304 58.100 0.134 0.000 1.046 100 Y CB 2.153 40.612 38.460 -0.000 0.000 1.226 100 Y HN 0.636 nan 8.280 nan 0.000 0.445 101 A N 3.272 126.337 122.820 0.409 0.000 2.462 101 A HA 0.405 4.732 4.320 0.011 0.000 0.243 101 A C 0.273 177.949 177.584 0.153 0.000 1.076 101 A CA 0.135 52.343 52.037 0.284 0.000 0.773 101 A CB 0.304 19.458 19.000 0.257 0.000 1.010 101 A HN 1.014 nan 8.150 nan 0.000 0.493 102 L N 1.148 122.420 121.223 0.081 0.000 2.685 102 L HA 0.184 4.531 4.340 0.011 0.000 0.235 102 L C 0.773 177.651 176.870 0.014 0.000 1.070 102 L CA 0.818 55.603 54.840 -0.091 0.000 0.888 102 L CB 0.230 42.068 42.059 -0.369 0.000 1.203 102 L HN 0.865 nan 8.230 nan 0.000 0.499 103 S N -0.445 115.358 115.700 0.171 0.000 2.570 103 S HA 0.643 5.120 4.470 0.011 0.000 0.270 103 S C -1.075 173.632 174.600 0.179 0.000 1.149 103 S CA -0.839 57.495 58.200 0.222 0.000 0.837 103 S CB 1.785 65.179 63.200 0.323 0.000 1.124 103 S HN 0.005 nan 8.310 nan 0.000 0.465 104 L N 1.072 122.413 121.223 0.196 0.000 2.317 104 L HA 0.643 4.990 4.340 0.011 0.000 0.281 104 L C 0.003 176.974 176.870 0.168 0.000 1.024 104 L CA -0.807 54.129 54.840 0.160 0.000 0.810 104 L CB 1.596 43.746 42.059 0.152 0.000 1.240 104 L HN 0.686 nan 8.230 nan 0.000 0.427 105 R N 1.952 122.528 120.500 0.127 0.000 2.402 105 R HA 0.194 4.540 4.340 0.011 0.000 0.290 105 R C -1.123 175.251 176.300 0.124 0.000 1.321 105 R CA -0.692 55.520 56.100 0.187 0.000 1.283 105 R CB 0.642 31.042 30.300 0.166 0.000 1.111 105 R HN 0.580 nan 8.270 nan 0.000 0.578 106 D N 1.913 122.390 120.400 0.128 0.000 2.350 106 D HA 0.028 4.675 4.640 0.011 0.000 0.249 106 D C -0.287 176.076 176.300 0.104 0.000 1.119 106 D CA -0.479 53.576 54.000 0.092 0.000 0.886 106 D CB 1.370 42.209 40.800 0.067 0.000 1.195 106 D HN 0.159 nan 8.370 nan 0.000 0.437 107 R N 1.748 122.356 120.500 0.180 0.000 2.215 107 R HA 0.426 4.773 4.340 0.011 0.000 0.336 107 R C -0.227 176.186 176.300 0.188 0.000 0.996 107 R CA -0.642 55.560 56.100 0.170 0.000 0.847 107 R CB 0.687 31.137 30.300 0.250 0.000 1.127 107 R HN 0.495 nan 8.270 nan 0.000 0.465 108 V N 1.726 121.677 119.914 0.062 0.000 3.182 108 V HA 0.635 4.762 4.120 0.011 0.000 0.311 108 V C -1.142 174.908 176.094 -0.074 0.000 1.221 108 V CA -1.261 61.038 62.300 -0.002 0.000 1.060 108 V CB 1.629 33.418 31.823 -0.058 0.000 1.164 108 V HN 0.556 nan 8.190 nan 0.000 0.466 109 L N 1.677 122.812 121.223 -0.147 0.000 2.265 109 L HA 0.571 4.918 4.340 0.011 0.000 0.289 109 L C -0.977 175.847 176.870 -0.076 0.000 1.033 109 L CA -0.241 54.455 54.840 -0.241 0.000 0.814 109 L CB 0.781 42.530 42.059 -0.518 0.000 1.203 109 L HN 0.665 nan 8.230 nan 0.000 0.423 110 Y N 4.493 124.640 120.300 -0.255 0.000 2.359 110 Y HA 0.481 5.038 4.550 0.011 0.000 0.330 110 Y C 0.161 175.911 175.900 -0.250 0.000 1.143 110 Y CA -0.891 57.076 58.100 -0.222 0.000 1.318 110 Y CB 1.110 39.471 38.460 -0.165 0.000 1.234 110 Y HN 0.239 nan 8.280 nan 0.000 0.522 111 V N 3.165 123.041 119.914 -0.065 0.000 2.686 111 V HA 0.169 4.296 4.120 0.011 0.000 0.306 111 V C -0.023 176.029 176.094 -0.071 0.000 1.065 111 V CA -1.517 60.711 62.300 -0.120 0.000 0.894 111 V CB 2.014 33.748 31.823 -0.149 0.000 1.004 111 V HN 0.594 nan 8.190 nan 0.000 0.424 112 E N 3.819 123.986 120.200 -0.055 0.000 2.608 112 E HA -0.080 4.276 4.350 0.011 0.000 0.259 112 E C 1.197 177.785 176.600 -0.021 0.000 0.951 112 E CA 0.223 56.606 56.400 -0.029 0.000 0.945 112 E CB 0.817 30.512 29.700 -0.009 0.000 0.916 112 E HN 0.809 nan 8.360 nan 0.000 0.477 113 K N 3.797 124.187 120.400 -0.017 0.000 2.211 113 K HA -0.168 4.159 4.320 0.011 0.000 0.204 113 K C 0.337 176.938 176.600 0.001 0.000 1.047 113 K CA 1.588 57.868 56.287 -0.011 0.000 0.935 113 K CB 0.224 32.720 32.500 -0.005 0.000 0.728 113 K HN 0.261 nan 8.250 nan 0.000 0.452 114 D N 0.574 120.978 120.400 0.007 0.000 2.395 114 D HA 0.086 4.733 4.640 0.011 0.000 0.213 114 D C -0.174 176.141 176.300 0.025 0.000 1.110 114 D CA -0.285 53.724 54.000 0.015 0.000 0.835 114 D CB 0.198 41.007 40.800 0.015 0.000 0.965 114 D HN 0.070 nan 8.370 nan 0.000 0.505 115 L N 1.424 122.664 121.223 0.029 0.000 2.490 115 L HA 0.021 4.368 4.340 0.011 0.000 0.274 115 L C 0.387 177.294 176.870 0.061 0.000 1.201 115 L CA 0.128 55.002 54.840 0.056 0.000 0.869 115 L CB 0.549 42.650 42.059 0.071 0.000 1.123 115 L HN -0.386 nan 8.230 nan 0.000 0.484 116 K N 4.835 125.279 120.400 0.074 0.000 2.110 116 K HA 0.395 4.722 4.320 0.011 0.000 0.260 116 K C -1.286 175.380 176.600 0.109 0.000 1.126 116 K CA 0.236 56.567 56.287 0.072 0.000 1.005 116 K CB -0.497 32.037 32.500 0.057 0.000 1.336 116 K HN 0.410 nan 8.250 nan 0.000 0.369 117 L N 3.518 124.800 121.223 0.098 0.000 2.676 117 L HA 0.243 4.590 4.340 0.011 0.000 0.262 117 L C -0.072 176.844 176.870 0.075 0.000 0.965 117 L CA 0.155 55.070 54.840 0.126 0.000 0.920 117 L CB 1.379 43.526 42.059 0.147 0.000 1.260 117 L HN 0.613 nan 8.230 nan 0.000 0.422 118 D N 0.959 121.408 120.400 0.081 0.000 2.392 118 D HA 0.146 4.793 4.640 0.011 0.000 0.206 118 D C 0.245 176.577 176.300 0.055 0.000 1.046 118 D CA 0.630 54.662 54.000 0.054 0.000 0.865 118 D CB 0.827 41.656 40.800 0.047 0.000 0.969 118 D HN 0.435 nan 8.370 nan 0.000 0.509 119 S N -1.138 114.617 115.700 0.092 0.000 2.625 119 S HA 0.692 5.169 4.470 0.011 0.000 0.271 119 S C -1.403 173.325 174.600 0.214 0.000 1.161 119 S CA -0.913 57.343 58.200 0.094 0.000 0.820 119 S CB 2.438 65.670 63.200 0.053 0.000 1.137 119 S HN 0.105 nan 8.310 nan 0.000 0.470 120 F N -0.082 119.813 119.950 -0.092 0.000 2.690 120 F HA 0.621 5.166 4.527 0.031 0.000 0.311 120 F C -1.070 174.611 175.800 -0.197 0.000 1.111 120 F CA -0.428 57.503 58.000 -0.115 0.000 1.003 120 F CB 1.753 40.654 39.000 -0.165 0.000 1.283 120 F HN 0.770 nan 8.300 nan 0.000 0.442 121 R N 3.131 123.383 120.500 -0.413 0.000 2.540 121 R HA 0.407 4.754 4.340 0.011 0.000 0.287 121 R C 0.263 176.311 176.300 -0.419 0.000 0.980 121 R CA -0.399 55.479 56.100 -0.369 0.000 0.966 121 R CB 0.701 30.855 30.300 -0.243 0.000 1.106 121 R HN 0.726 nan 8.270 nan 0.000 0.480 122 Y N 0.528 120.675 120.300 -0.256 0.000 2.193 122 Y HA -0.203 4.348 4.550 0.003 0.000 0.285 122 Y C 2.309 178.207 175.900 -0.004 0.000 1.166 122 Y CA 1.753 59.743 58.100 -0.183 0.000 1.181 122 Y CB -0.144 37.958 38.460 -0.597 0.000 0.976 122 Y HN 0.883 nan 8.280 nan 0.000 0.520 123 G N -0.334 108.477 108.800 0.019 0.000 2.479 123 G HA2 -0.240 3.726 3.960 0.011 0.000 0.220 123 G HA3 -0.240 3.726 3.960 0.011 0.000 0.220 123 G C 1.118 176.159 174.900 0.235 0.000 1.115 123 G CA 1.239 46.447 45.100 0.180 0.000 0.757 123 G HN 0.319 nan 8.290 nan 0.000 0.560 124 D N 0.008 120.332 120.400 -0.127 0.000 2.264 124 D HA -0.065 4.582 4.640 0.011 0.000 0.208 124 D C 2.233 178.585 176.300 0.087 0.000 0.966 124 D CA 0.208 54.053 54.000 -0.260 0.000 0.864 124 D CB -0.091 40.109 40.800 -1.000 0.000 0.933 124 D HN 0.257 nan 8.370 nan 0.000 0.499 125 L N 0.596 121.987 121.223 0.279 0.000 2.265 125 L HA -0.041 4.306 4.340 0.011 0.000 0.215 125 L C 1.872 178.851 176.870 0.181 0.000 1.117 125 L CA 0.985 56.035 54.840 0.351 0.000 0.782 125 L CB -0.300 42.010 42.059 0.418 0.000 0.914 125 L HN -0.055 nan 8.230 nan 0.000 0.441 126 A N -1.849 121.055 122.820 0.140 0.000 2.251 126 A HA 0.003 4.330 4.320 0.011 0.000 0.209 126 A C 0.805 178.471 177.584 0.136 0.000 1.187 126 A CA -0.151 51.904 52.037 0.030 0.000 0.823 126 A CB -0.629 18.366 19.000 -0.008 0.000 0.846 126 A HN 0.384 nan 8.150 nan 0.000 0.486 127 D N 0.574 121.121 120.400 0.245 0.000 2.493 127 D HA 0.054 4.701 4.640 0.011 0.000 0.240 127 D C -1.600 174.758 176.300 0.097 0.000 1.142 127 D CA -1.322 52.770 54.000 0.154 0.000 0.872 127 D CB 1.092 41.978 40.800 0.142 0.000 1.173 127 D HN 0.002 nan 8.370 nan 0.000 0.467 128 P HA -0.194 nan 4.420 nan 0.000 0.218 128 P C 1.140 178.409 177.300 -0.052 0.000 1.146 128 P CA 1.711 64.807 63.100 -0.007 0.000 0.820 128 P CB 0.021 31.707 31.700 -0.023 0.000 0.778 129 K N -1.494 118.809 120.400 -0.161 0.000 2.362 129 K HA -0.124 4.203 4.320 0.011 0.000 0.200 129 K C 1.161 177.575 176.600 -0.309 0.000 1.046 129 K CA 1.028 57.138 56.287 -0.295 0.000 0.952 129 K CB -0.928 31.291 32.500 -0.469 0.000 0.753 129 K HN 0.247 nan 8.250 nan 0.000 0.466 130 W N 2.699 124.008 121.300 0.015 0.000 3.405 130 W HA 0.195 4.856 4.660 0.002 0.000 0.300 130 W C 0.147 176.657 176.519 -0.014 0.000 1.286 130 W CA -0.893 56.461 57.345 0.015 0.000 1.762 130 W CB 0.368 29.856 29.460 0.047 0.000 1.087 130 W HN -0.064 nan 8.180 nan 0.000 0.703 131 K N 0.857 121.334 120.400 0.128 0.000 2.472 131 K HA 0.185 4.511 4.320 0.011 0.000 0.280 131 K C 1.285 177.919 176.600 0.057 0.000 1.028 131 K CA 1.212 57.538 56.287 0.065 0.000 1.045 131 K CB 0.204 32.712 32.500 0.014 0.000 0.902 131 K HN 0.227 nan 8.250 nan 0.000 0.478 132 G N 3.633 112.453 108.800 0.032 0.000 2.162 132 G HA2 -0.289 3.677 3.960 0.011 0.000 0.260 132 G HA3 -0.289 3.677 3.960 0.011 0.000 0.260 132 G C 0.376 175.296 174.900 0.034 0.000 0.976 132 G CA 0.697 45.806 45.100 0.014 0.000 0.655 132 G HN 0.727 nan 8.290 nan 0.000 0.533 133 K N -0.814 119.636 120.400 0.083 0.000 2.438 133 K HA 0.419 4.746 4.320 0.011 0.000 0.206 133 K C 0.193 176.811 176.600 0.030 0.000 1.081 133 K CA 0.039 56.393 56.287 0.113 0.000 1.053 133 K CB 1.750 34.431 32.500 0.301 0.000 0.908 133 K HN 0.229 nan 8.250 nan 0.000 0.556 134 V N 1.451 121.356 119.914 -0.015 0.000 2.459 134 V HA 0.261 4.387 4.120 0.011 0.000 0.295 134 V C -0.251 175.784 176.094 -0.097 0.000 1.029 134 V CA -0.927 61.318 62.300 -0.092 0.000 0.874 134 V CB 1.586 33.355 31.823 -0.091 0.000 0.985 134 V HN 0.164 nan 8.190 nan 0.000 0.438 135 c N 5.703 124.232 118.600 -0.117 0.000 2.411 135 c HA 0.817 5.393 4.570 0.011 0.000 0.330 135 c C -0.066 173.961 174.090 -0.105 0.000 1.224 135 c CA -0.591 55.672 56.329 -0.110 0.000 1.770 135 c CB 0.613 43.052 42.510 -0.119 0.000 2.297 135 c HN 0.895 nan 8.230 nan 0.000 0.507 136 I N 2.374 122.903 120.570 -0.069 0.000 2.842 136 I HA 0.416 4.593 4.170 0.011 0.000 0.297 136 I C -0.222 175.896 176.117 0.003 0.000 1.380 136 I CA -0.492 60.794 61.300 -0.023 0.000 1.018 136 I CB 1.504 39.550 38.000 0.077 0.000 1.311 136 I HN 0.889 nan 8.210 nan 0.000 0.439 137 R N 3.672 124.170 120.500 -0.004 0.000 2.652 137 R HA 0.350 4.697 4.340 0.011 0.000 0.272 137 R C 0.065 176.423 176.300 0.098 0.000 1.162 137 R CA -0.294 55.806 56.100 0.001 0.000 1.199 137 R CB 0.533 30.785 30.300 -0.080 0.000 1.166 137 R HN 0.567 nan 8.270 nan 0.000 0.597 138 S N -0.784 114.971 115.700 0.092 0.000 2.642 138 S HA -0.032 4.444 4.470 0.011 0.000 0.308 138 S C 1.445 176.146 174.600 0.168 0.000 1.255 138 S CA 0.240 58.533 58.200 0.154 0.000 1.057 138 S CB 0.197 63.466 63.200 0.114 0.000 0.785 138 S HN 0.707 nan 8.310 nan 0.000 0.500 139 G N 3.288 112.217 108.800 0.216 0.000 2.498 139 G HA2 -0.118 3.849 3.960 0.011 0.000 0.219 139 G HA3 -0.118 3.849 3.960 0.011 0.000 0.219 139 G C 1.200 176.059 174.900 -0.068 0.000 1.119 139 G CA 0.263 45.285 45.100 -0.131 0.000 0.766 139 G HN 0.745 nan 8.290 nan 0.000 0.552 140 Q N -0.138 119.679 119.800 0.028 0.000 2.425 140 Q HA 0.030 4.377 4.340 0.011 0.000 0.204 140 Q C 0.413 176.413 176.000 -0.000 0.000 0.933 140 Q CA -0.203 55.605 55.803 0.008 0.000 0.939 140 Q CB -0.031 28.717 28.738 0.016 0.000 1.044 140 Q HN 0.616 nan 8.270 nan 0.000 0.513 141 H N 1.862 120.907 119.070 -0.043 0.000 2.928 141 H HA -0.001 4.561 4.556 0.010 0.000 0.338 141 H C -1.653 173.630 175.328 -0.074 0.000 1.047 141 H CA -1.267 54.727 56.048 -0.090 0.000 1.435 141 H CB 1.408 31.090 29.762 -0.133 0.000 1.428 141 H HN -0.161 nan 8.280 nan 0.000 0.590 142 P HA -0.197 nan 4.420 nan 0.000 0.217 142 P C 0.943 178.358 177.300 0.192 0.000 1.151 142 P CA 1.643 64.640 63.100 -0.173 0.000 0.849 142 P CB -0.159 31.382 31.700 -0.264 0.000 0.787 143 Y N -1.359 119.180 120.300 0.398 0.000 2.224 143 Y HA -0.179 4.378 4.550 0.010 0.000 0.289 143 Y C 2.193 178.197 175.900 0.173 0.000 1.146 143 Y CA 0.140 58.431 58.100 0.318 0.000 1.182 143 Y CB -0.608 38.047 38.460 0.326 0.000 0.983 143 Y HN 0.028 nan 8.280 nan 0.000 0.524 144 N N -0.401 118.471 118.700 0.287 0.000 2.290 144 N HA -0.102 4.645 4.740 0.011 0.000 0.179 144 N C 2.036 177.557 175.510 0.018 0.000 1.016 144 N CA 1.824 54.937 53.050 0.104 0.000 0.871 144 N CB -0.649 37.869 38.487 0.051 0.000 0.987 144 N HN 0.386 nan 8.380 nan 0.000 0.431 145 T N -1.128 113.443 114.554 0.027 0.000 2.833 145 T HA 0.043 4.400 4.350 0.011 0.000 0.269 145 T C 2.002 176.705 174.700 0.005 0.000 1.054 145 T CA 1.157 63.254 62.100 -0.006 0.000 1.135 145 T CB -0.293 68.569 68.868 -0.010 0.000 0.869 145 T HN 0.124 nan 8.240 nan 0.000 0.466 146 A N 1.547 124.403 122.820 0.059 0.000 1.902 146 A HA 0.129 4.456 4.320 0.011 0.000 0.217 146 A C 2.314 179.862 177.584 -0.060 0.000 1.181 146 A CA 1.579 53.677 52.037 0.101 0.000 0.623 146 A CB -0.880 18.275 19.000 0.258 0.000 0.818 146 A HN 0.494 nan 8.150 nan 0.000 0.443 147 L N -0.105 120.933 121.223 -0.309 0.000 2.056 147 L HA -0.072 4.275 4.340 0.011 0.000 0.207 147 L C 2.325 178.982 176.870 -0.355 0.000 1.078 147 L CA 1.832 56.247 54.840 -0.707 0.000 0.749 147 L CB -0.505 41.181 42.059 -0.621 0.000 0.901 147 L HN 0.134 nan 8.230 nan 0.000 0.433 148 V N 0.247 120.042 119.914 -0.200 0.000 2.343 148 V HA -0.277 3.850 4.120 0.011 0.000 0.247 148 V C 2.829 178.845 176.094 -0.131 0.000 1.051 148 V CA 1.564 63.783 62.300 -0.136 0.000 1.036 148 V CB -1.442 30.349 31.823 -0.053 0.000 0.654 148 V HN 0.610 nan 8.190 nan 0.000 0.451 149 A N 0.129 122.898 122.820 -0.086 0.000 1.902 149 A HA -0.138 4.189 4.320 0.011 0.000 0.217 149 A C 2.445 179.925 177.584 -0.172 0.000 1.181 149 A CA 2.143 54.150 52.037 -0.049 0.000 0.623 149 A CB -0.817 18.212 19.000 0.049 0.000 0.818 149 A HN 0.574 nan 8.150 nan 0.000 0.443 150 A N -0.757 121.966 122.820 -0.162 0.000 1.933 150 A HA -0.153 4.173 4.320 0.011 0.000 0.218 150 A C 2.279 179.571 177.584 -0.487 0.000 1.175 150 A CA 1.931 53.799 52.037 -0.283 0.000 0.628 150 A CB -0.526 18.448 19.000 -0.043 0.000 0.814 150 A HN 0.623 nan 8.150 nan 0.000 0.444 151 M N -0.522 118.877 119.600 -0.335 0.000 2.159 151 M HA -0.095 4.392 4.480 0.011 0.000 0.263 151 M C 1.843 177.957 176.300 -0.311 0.000 1.063 151 M CA 1.671 56.799 55.300 -0.286 0.000 1.110 151 M CB -0.314 32.153 32.600 -0.223 0.000 1.374 151 M HN 0.443 nan 8.290 nan 0.000 0.411 152 I N 0.242 120.603 120.570 -0.349 0.000 2.179 152 I HA -0.251 3.926 4.170 0.011 0.000 0.242 152 I C 2.649 178.373 176.117 -0.656 0.000 1.088 152 I CA 1.203 62.252 61.300 -0.418 0.000 1.357 152 I CB -0.749 37.010 38.000 -0.401 0.000 1.051 152 I HN 0.367 nan 8.210 nan 0.000 0.409 153 A N 0.264 122.536 122.820 -0.914 0.000 1.908 153 A HA -0.275 4.052 4.320 0.011 0.000 0.218 153 A C 2.070 179.324 177.584 -0.549 0.000 1.181 153 A CA 2.011 53.519 52.037 -0.881 0.000 0.627 153 A CB -1.106 17.468 19.000 -0.711 0.000 0.818 153 A HN 0.477 nan 8.150 nan 0.000 0.445 154 H N -1.260 117.539 119.070 -0.451 0.000 2.317 154 H HA -0.018 4.547 4.556 0.014 0.000 0.304 154 H C 0.998 176.185 175.328 -0.236 0.000 1.067 154 H CA 1.357 57.189 56.048 -0.360 0.000 1.352 154 H CB 0.192 29.630 29.762 -0.541 0.000 1.398 154 H HN 0.410 nan 8.280 nan 0.000 0.510 155 D N -1.037 119.304 120.400 -0.098 0.000 2.449 155 D HA 0.209 4.856 4.640 0.011 0.000 0.210 155 D C 0.734 176.994 176.300 -0.067 0.000 1.094 155 D CA 0.900 54.865 54.000 -0.059 0.000 0.846 155 D CB 1.136 41.914 40.800 -0.037 0.000 1.003 155 D HN 0.486 nan 8.370 nan 0.000 0.504 156 G N 0.710 109.439 108.800 -0.119 0.000 2.730 156 G HA2 -0.030 3.937 3.960 0.011 0.000 0.686 156 G HA3 -0.030 3.937 3.960 0.011 0.000 0.686 156 G C 0.846 175.708 174.900 -0.062 0.000 1.343 156 G CA -0.259 44.788 45.100 -0.089 0.000 0.826 156 G HN 0.237 nan 8.290 nan 0.000 0.582 157 A N -0.318 122.484 122.820 -0.030 0.000 1.930 157 A HA 0.116 4.443 4.320 0.011 0.000 0.217 157 A C 2.111 179.710 177.584 0.025 0.000 1.175 157 A CA 2.356 54.394 52.037 0.000 0.000 0.627 157 A CB -0.401 18.613 19.000 0.023 0.000 0.815 157 A HN 1.178 nan 8.150 nan 0.000 0.443 158 E N 0.038 120.253 120.200 0.025 0.000 2.051 158 E HA -0.107 4.250 4.350 0.011 0.000 0.192 158 E C 2.087 178.721 176.600 0.056 0.000 0.991 158 E CA 1.144 57.567 56.400 0.039 0.000 0.799 158 E CB -0.290 29.430 29.700 0.032 0.000 0.748 158 E HN 0.496 nan 8.360 nan 0.000 0.449 159 A N 0.198 123.047 122.820 0.048 0.000 1.930 159 A HA -0.142 4.184 4.320 0.011 0.000 0.217 159 A C 2.385 180.039 177.584 0.117 0.000 1.175 159 A CA 1.936 54.016 52.037 0.072 0.000 0.627 159 A CB -0.898 18.128 19.000 0.044 0.000 0.815 159 A HN 0.363 nan 8.150 nan 0.000 0.443 160 T N -0.520 114.082 114.554 0.079 0.000 2.777 160 T HA -0.143 4.214 4.350 0.011 0.000 0.266 160 T C 1.855 176.679 174.700 0.207 0.000 1.040 160 T CA 1.453 63.624 62.100 0.118 0.000 1.141 160 T CB -0.216 68.664 68.868 0.020 0.000 0.868 160 T HN 0.708 nan 8.240 nan 0.000 0.444 161 E N 1.129 121.412 120.200 0.138 0.000 2.085 161 E HA -0.185 4.171 4.350 0.011 0.000 0.194 161 E C 2.153 178.847 176.600 0.157 0.000 0.994 161 E CA 1.098 57.580 56.400 0.136 0.000 0.801 161 E CB 0.007 29.761 29.700 0.089 0.000 0.743 161 E HN 0.383 nan 8.360 nan 0.000 0.453 162 K N -0.297 120.196 120.400 0.154 0.000 2.057 162 K HA -0.188 4.138 4.320 0.011 0.000 0.207 162 K C 1.846 178.563 176.600 0.195 0.000 1.049 162 K CA 1.447 57.820 56.287 0.144 0.000 0.931 162 K CB -0.367 32.208 32.500 0.124 0.000 0.714 162 K HN 0.303 nan 8.250 nan 0.000 0.440 163 W N 1.864 123.204 121.300 0.066 0.000 2.355 163 W HA -0.179 4.485 4.660 0.007 0.000 0.309 163 W C 1.569 178.160 176.519 0.120 0.000 1.206 163 W CA 1.315 58.711 57.345 0.085 0.000 1.284 163 W CB -0.346 29.161 29.460 0.077 0.000 1.145 163 W HN -0.068 nan 8.180 nan 0.000 0.502 164 L N 0.376 121.756 121.223 0.261 0.000 2.042 164 L HA -0.233 4.114 4.340 0.011 0.000 0.210 164 L C 2.756 179.696 176.870 0.117 0.000 1.076 164 L CA 1.709 56.635 54.840 0.142 0.000 0.749 164 L CB -0.824 41.365 42.059 0.218 0.000 0.893 164 L HN -0.044 nan 8.230 nan 0.000 0.432 165 R N -0.404 120.149 120.500 0.088 0.000 2.081 165 R HA -0.106 4.241 4.340 0.011 0.000 0.235 165 R C 2.350 178.633 176.300 -0.029 0.000 1.131 165 R CA 1.247 57.370 56.100 0.039 0.000 0.960 165 R CB -0.692 29.636 30.300 0.046 0.000 0.856 165 R HN 0.444 nan 8.270 nan 0.000 0.436 166 G N 0.453 109.223 108.800 -0.049 0.000 2.402 166 G HA2 -0.196 3.771 3.960 0.011 0.000 0.216 166 G HA3 -0.196 3.771 3.960 0.011 0.000 0.216 166 G C 1.473 176.284 174.900 -0.148 0.000 1.162 166 G CA 0.600 45.653 45.100 -0.078 0.000 0.777 166 G HN 0.111 nan 8.290 nan 0.000 0.539 167 V N 1.025 120.764 119.914 -0.291 0.000 2.295 167 V HA -0.167 3.960 4.120 0.011 0.000 0.246 167 V C 2.676 178.619 176.094 -0.252 0.000 1.049 167 V CA 2.265 64.378 62.300 -0.312 0.000 1.024 167 V CB -0.444 31.036 31.823 -0.572 0.000 0.648 167 V HN 0.458 nan 8.190 nan 0.000 0.447 168 K N 0.589 120.821 120.400 -0.280 0.000 2.044 168 K HA -0.242 4.085 4.320 0.011 0.000 0.210 168 K C 2.115 178.548 176.600 -0.278 0.000 1.049 168 K CA 1.889 57.886 56.287 -0.484 0.000 0.927 168 K CB -0.380 31.889 32.500 -0.385 0.000 0.713 168 K HN 0.427 nan 8.250 nan 0.000 0.443 169 A N 0.969 123.690 122.820 -0.165 0.000 2.019 169 A HA -0.148 4.179 4.320 0.011 0.000 0.219 169 A C 1.463 178.993 177.584 -0.089 0.000 1.164 169 A CA 1.727 53.700 52.037 -0.106 0.000 0.644 169 A CB -0.540 18.421 19.000 -0.064 0.000 0.805 169 A HN 0.574 nan 8.150 nan 0.000 0.449 170 N N -0.698 117.947 118.700 -0.092 0.000 2.353 170 N HA 0.209 4.955 4.740 0.011 0.000 0.185 170 N C -0.368 175.106 175.510 -0.061 0.000 1.098 170 N CA -0.373 52.655 53.050 -0.036 0.000 0.872 170 N CB 0.040 38.541 38.487 0.024 0.000 0.970 170 N HN 0.390 nan 8.380 nan 0.000 0.467 171 L N 0.900 122.043 121.223 -0.133 0.000 2.453 171 L HA 0.068 4.414 4.340 0.011 0.000 0.272 171 L C 1.404 178.216 176.870 -0.097 0.000 1.182 171 L CA -0.451 54.305 54.840 -0.140 0.000 0.858 171 L CB 0.715 42.639 42.059 -0.225 0.000 1.120 171 L HN 0.131 nan 8.230 nan 0.000 0.474 172 A N 3.586 126.359 122.820 -0.079 0.000 2.072 172 A HA 0.058 4.385 4.320 0.011 0.000 0.216 172 A C 0.746 178.288 177.584 -0.069 0.000 1.156 172 A CA 0.799 52.799 52.037 -0.061 0.000 0.701 172 A CB -0.049 18.921 19.000 -0.051 0.000 0.816 172 A HN 0.837 nan 8.150 nan 0.000 0.458 173 R N -1.102 119.348 120.500 -0.085 0.000 2.752 173 R HA 0.471 4.818 4.340 0.011 0.000 0.271 173 R C -0.649 175.593 176.300 -0.097 0.000 1.026 173 R CA -0.715 55.336 56.100 -0.081 0.000 0.901 173 R CB 0.265 30.523 30.300 -0.071 0.000 1.243 173 R HN 0.145 nan 8.270 nan 0.000 0.463 174 K N 0.702 121.051 120.400 -0.085 0.000 2.469 174 K HA 0.417 4.744 4.320 0.011 0.000 0.274 174 K C -0.345 176.207 176.600 -0.079 0.000 0.983 174 K CA 0.136 56.369 56.287 -0.091 0.000 0.974 174 K CB 0.696 33.158 32.500 -0.063 0.000 0.913 174 K HN 0.671 nan 8.250 nan 0.000 0.493 175 A N 2.518 125.287 122.820 -0.086 0.000 2.545 175 A HA 0.457 4.784 4.320 0.011 0.000 0.297 175 A C -0.142 177.456 177.584 0.023 0.000 1.340 175 A CA 0.335 52.367 52.037 -0.008 0.000 1.016 175 A CB -0.985 18.061 19.000 0.076 0.000 1.122 175 A HN 0.948 nan 8.150 nan 0.000 0.537 176 A N 1.933 124.753 122.820 0.000 0.000 2.510 176 A HA 0.935 5.262 4.320 0.011 0.000 0.296 176 A C 0.502 178.071 177.584 -0.025 0.000 1.136 176 A CA 0.215 52.251 52.037 -0.003 0.000 0.649 176 A CB -0.104 18.891 19.000 -0.009 0.000 1.302 176 A HN 2.685 nan 8.150 nan 0.000 0.452 177 G N -1.373 107.412 108.800 -0.024 0.000 2.598 177 G HA2 0.436 4.403 3.960 0.011 0.000 0.244 177 G HA3 0.436 4.403 3.960 0.011 0.000 0.244 177 G C 0.655 175.514 174.900 -0.068 0.000 1.302 177 G CA 0.392 45.469 45.100 -0.037 0.000 0.903 177 G HN 2.440 nan 8.290 nan 0.000 0.575 178 G N -2.468 106.282 108.800 -0.083 0.000 3.013 178 G HA2 0.567 4.534 3.960 0.011 0.000 0.278 178 G HA3 0.567 4.534 3.960 0.011 0.000 0.278 178 G C 0.276 175.078 174.900 -0.162 0.000 1.353 178 G CA 0.896 45.912 45.100 -0.140 0.000 1.043 178 G HN 0.528 nan 8.290 nan 0.000 0.523 179 D N -0.620 119.633 120.400 -0.244 0.000 2.117 179 D HA -0.032 4.615 4.640 0.011 0.000 0.198 179 D C 2.552 178.775 176.300 -0.130 0.000 0.982 179 D CA 0.742 54.597 54.000 -0.241 0.000 0.828 179 D CB 0.122 40.750 40.800 -0.287 0.000 0.967 179 D HN 0.323 nan 8.370 nan 0.000 0.464 180 R N 0.463 120.887 120.500 -0.127 0.000 2.148 180 R HA -0.058 4.288 4.340 0.011 0.000 0.227 180 R C 1.322 177.692 176.300 0.115 0.000 1.103 180 R CA 0.766 56.958 56.100 0.154 0.000 0.983 180 R CB 0.007 30.452 30.300 0.241 0.000 0.874 180 R HN 0.157 nan 8.270 nan 0.000 0.451 181 D N 0.337 120.729 120.400 -0.014 0.000 2.228 181 D HA -0.133 4.513 4.640 0.011 0.000 0.203 181 D C 1.814 177.987 176.300 -0.210 0.000 0.988 181 D CA 0.972 54.870 54.000 -0.170 0.000 0.864 181 D CB -0.008 40.727 40.800 -0.108 0.000 0.928 181 D HN 0.041 nan 8.370 nan 0.000 0.469 182 V N 1.328 121.173 119.914 -0.115 0.000 2.343 182 V HA -0.240 3.887 4.120 0.011 0.000 0.247 182 V C 2.562 178.631 176.094 -0.042 0.000 1.051 182 V CA 1.817 64.059 62.300 -0.098 0.000 1.036 182 V CB -0.724 30.997 31.823 -0.169 0.000 0.654 182 V HN 0.197 nan 8.190 nan 0.000 0.451 183 A N -0.026 122.833 122.820 0.065 0.000 1.898 183 A HA -0.227 4.100 4.320 0.011 0.000 0.216 183 A C 2.420 179.784 177.584 -0.366 0.000 1.181 183 A CA 1.852 53.880 52.037 -0.016 0.000 0.620 183 A CB -0.586 18.476 19.000 0.103 0.000 0.819 183 A HN 0.469 nan 8.150 nan 0.000 0.442 184 R N -0.319 119.667 120.500 -0.856 0.000 2.096 184 R HA -0.202 4.144 4.340 0.011 0.000 0.240 184 R C 1.091 177.008 176.300 -0.637 0.000 1.139 184 R CA 2.100 57.356 56.100 -1.407 0.000 0.952 184 R CB -0.353 28.827 30.300 -1.868 0.000 0.854 184 R HN 0.423 nan 8.270 nan 0.000 0.436 185 D N 0.008 120.161 120.400 -0.411 0.000 2.234 185 D HA -0.030 4.617 4.640 0.011 0.000 0.205 185 D C 1.897 178.092 176.300 -0.174 0.000 0.962 185 D CA 0.714 54.566 54.000 -0.247 0.000 0.855 185 D CB 0.019 40.705 40.800 -0.189 0.000 0.951 185 D HN 0.329 nan 8.370 nan 0.000 0.500 186 I N 0.437 120.911 120.570 -0.160 0.000 2.202 186 I HA -0.230 3.947 4.170 0.011 0.000 0.242 186 I C 2.283 178.340 176.117 -0.100 0.000 1.091 186 I CA 0.495 61.733 61.300 -0.104 0.000 1.368 186 I CB -0.113 37.845 38.000 -0.070 0.000 1.058 186 I HN 0.015 nan 8.210 nan 0.000 0.410 187 L N 1.333 122.474 121.223 -0.137 0.000 2.043 187 L HA -0.150 4.197 4.340 0.011 0.000 0.212 187 L C 2.181 178.999 176.870 -0.087 0.000 1.075 187 L CA 2.292 57.072 54.840 -0.101 0.000 0.752 187 L CB -1.233 40.751 42.059 -0.125 0.000 0.891 187 L HN 0.203 nan 8.230 nan 0.000 0.432 188 G N -1.972 106.752 108.800 -0.127 0.000 2.848 188 G HA2 0.219 4.186 3.960 0.011 0.000 0.208 188 G HA3 0.219 4.186 3.960 0.011 0.000 0.208 188 G C 1.201 176.063 174.900 -0.063 0.000 1.152 188 G CA 0.432 45.478 45.100 -0.090 0.000 0.789 188 G HN 0.985 nan 8.290 nan 0.000 0.531 189 G N 0.004 108.768 108.800 -0.060 0.000 2.148 189 G HA2 -0.316 3.651 3.960 0.011 0.000 0.254 189 G HA3 -0.316 3.651 3.960 0.011 0.000 0.254 189 G C 1.176 176.054 174.900 -0.038 0.000 0.981 189 G CA 0.485 45.562 45.100 -0.038 0.000 0.670 189 G HN 0.448 nan 8.290 nan 0.000 0.528 190 I N 0.140 120.676 120.570 -0.056 0.000 2.353 190 I HA 0.034 4.211 4.170 0.011 0.000 0.248 190 I C 1.692 177.781 176.117 -0.046 0.000 1.119 190 I CA 1.578 62.846 61.300 -0.055 0.000 1.417 190 I CB -0.196 37.759 38.000 -0.076 0.000 1.078 190 I HN 0.648 nan 8.210 nan 0.000 0.421 191 c N -2.406 116.163 118.600 -0.052 0.000 3.171 191 c HA 0.470 5.047 4.570 0.011 0.000 0.308 191 c C 0.517 174.586 174.090 -0.035 0.000 1.334 191 c CA -0.826 55.479 56.329 -0.040 0.000 1.473 191 c CB 1.847 44.316 42.510 -0.069 0.000 1.866 191 c HN 0.153 nan 8.230 nan 0.000 0.465 192 D N 0.343 120.733 120.400 -0.017 0.000 2.380 192 D HA 0.251 4.898 4.640 0.011 0.000 0.212 192 D C 0.627 176.859 176.300 -0.113 0.000 1.021 192 D CA 1.036 55.027 54.000 -0.014 0.000 0.884 192 D CB 0.524 41.388 40.800 0.108 0.000 1.001 192 D HN 0.831 nan 8.370 nan 0.000 0.506 193 I N -3.265 117.180 120.570 -0.209 0.000 3.095 193 I HA 0.795 4.971 4.170 0.011 0.000 0.310 193 I C -0.555 175.396 176.117 -0.277 0.000 1.196 193 I CA -1.035 60.067 61.300 -0.330 0.000 0.985 193 I CB 2.688 40.285 38.000 -0.672 0.000 1.250 193 I HN -0.089 nan 8.210 nan 0.000 0.446 194 G N 2.825 111.458 108.800 -0.279 0.000 2.601 194 G HA2 0.521 4.488 3.960 0.011 0.000 0.291 194 G HA3 0.521 4.488 3.960 0.011 0.000 0.291 194 G C -1.901 172.818 174.900 -0.301 0.000 1.456 194 G CA -0.934 44.014 45.100 -0.253 0.000 0.804 194 G HN 0.662 nan 8.290 nan 0.000 0.499 195 L N 0.733 121.823 121.223 -0.222 0.000 2.292 195 L HA 0.759 5.106 4.340 0.011 0.000 0.284 195 L C 0.571 177.243 176.870 -0.331 0.000 1.065 195 L CA -0.299 54.425 54.840 -0.193 0.000 0.806 195 L CB 1.407 43.475 42.059 0.015 0.000 1.175 195 L HN 0.936 nan 8.230 nan 0.000 0.431 196 A N 2.847 125.392 122.820 -0.457 0.000 2.586 196 A HA 0.504 4.831 4.320 0.011 0.000 0.291 196 A C -1.469 175.968 177.584 -0.245 0.000 1.062 196 A CA -0.869 50.871 52.037 -0.495 0.000 0.666 196 A CB 1.133 19.451 19.000 -1.136 0.000 1.281 196 A HN 0.564 nan 8.150 nan 0.000 0.421 197 N N 0.763 119.416 118.700 -0.078 0.000 2.520 197 N HA 0.417 5.163 4.740 0.011 0.000 0.273 197 N C 1.327 176.766 175.510 -0.118 0.000 1.155 197 N CA 0.552 53.484 53.050 -0.196 0.000 0.967 197 N CB 1.594 39.681 38.487 -0.667 0.000 1.092 197 N HN 0.832 nan 8.380 nan 0.000 0.457 198 A N 2.796 125.574 122.820 -0.070 0.000 1.940 198 A HA -0.234 4.093 4.320 0.011 0.000 0.219 198 A C 1.650 179.278 177.584 0.074 0.000 1.176 198 A CA 1.511 53.544 52.037 -0.007 0.000 0.631 198 A CB -1.022 18.010 19.000 0.053 0.000 0.814 198 A HN 0.835 nan 8.150 nan 0.000 0.446 199 Y N -2.421 117.940 120.300 0.102 0.000 2.333 199 Y HA -0.179 4.378 4.550 0.011 0.000 0.290 199 Y C 1.949 177.918 175.900 0.115 0.000 1.144 199 Y CA 1.029 59.179 58.100 0.083 0.000 1.228 199 Y CB -1.188 37.265 38.460 -0.012 0.000 0.985 199 Y HN 0.340 nan 8.280 nan 0.000 0.542 200 Y N 0.315 120.622 120.300 0.012 0.000 2.333 200 Y HA -0.148 4.408 4.550 0.010 0.000 0.290 200 Y C 2.432 178.431 175.900 0.165 0.000 1.144 200 Y CA 1.175 59.409 58.100 0.223 0.000 1.228 200 Y CB -0.332 38.210 38.460 0.137 0.000 0.985 200 Y HN 0.081 nan 8.280 nan 0.000 0.542 201 V N -0.620 119.394 119.914 0.166 0.000 2.548 201 V HA -0.185 3.942 4.120 0.011 0.000 0.249 201 V C 2.515 178.661 176.094 0.086 0.000 1.055 201 V CA 1.614 63.937 62.300 0.039 0.000 1.065 201 V CB -1.312 30.427 31.823 -0.139 0.000 0.681 201 V HN 0.552 nan 8.190 nan 0.000 0.462 202 G N -0.471 108.374 108.800 0.076 0.000 2.476 202 G HA2 -0.286 3.681 3.960 0.011 0.000 0.218 202 G HA3 -0.286 3.681 3.960 0.011 0.000 0.218 202 G C 1.430 175.861 174.900 -0.782 0.000 1.164 202 G CA 1.090 45.941 45.100 -0.414 0.000 0.768 202 G HN 0.553 nan 8.290 nan 0.000 0.560 203 H N -0.009 118.932 119.070 -0.215 0.000 2.321 203 H HA 0.031 4.594 4.556 0.011 0.000 0.300 203 H C 2.792 178.087 175.328 -0.054 0.000 1.087 203 H CA 1.555 57.584 56.048 -0.030 0.000 1.319 203 H CB -0.216 29.695 29.762 0.247 0.000 1.379 203 H HN 0.345 nan 8.280 nan 0.000 0.501 204 M N 0.379 120.048 119.600 0.115 0.000 2.123 204 M HA -0.113 4.374 4.480 0.011 0.000 0.263 204 M C 2.228 178.520 176.300 -0.013 0.000 1.069 204 M CA 1.395 56.729 55.300 0.057 0.000 1.133 204 M CB -0.085 32.571 32.600 0.093 0.000 1.356 204 M HN 0.072 nan 8.290 nan 0.000 0.415 205 K N -0.058 120.313 120.400 -0.049 0.000 2.288 205 K HA -0.032 4.294 4.320 0.011 0.000 0.201 205 K C 1.323 177.865 176.600 -0.097 0.000 1.048 205 K CA 0.658 56.908 56.287 -0.061 0.000 0.956 205 K CB -0.126 32.345 32.500 -0.047 0.000 0.746 205 K HN 0.311 nan 8.250 nan 0.000 0.461 206 N N 0.725 119.325 118.700 -0.167 0.000 2.412 206 N HA 0.023 4.770 4.740 0.011 0.000 0.184 206 N C 0.066 175.552 175.510 -0.041 0.000 1.101 206 N CA 0.094 53.063 53.050 -0.135 0.000 0.881 206 N CB 0.300 38.639 38.487 -0.247 0.000 0.969 206 N HN 0.098 nan 8.380 nan 0.000 0.459 207 A N 1.575 124.379 122.820 -0.027 0.000 2.425 207 A HA 0.098 4.425 4.320 0.011 0.000 0.242 207 A C 0.561 178.135 177.584 -0.017 0.000 1.077 207 A CA -0.414 51.619 52.037 -0.007 0.000 0.781 207 A CB 0.167 19.154 19.000 -0.021 0.000 1.020 207 A HN 0.382 nan 8.150 nan 0.000 0.494 208 E N 1.629 121.821 120.200 -0.013 0.000 2.383 208 E HA 0.348 4.705 4.350 0.011 0.000 0.264 208 E C -2.572 174.015 176.600 -0.021 0.000 1.050 208 E CA -1.677 54.715 56.400 -0.014 0.000 0.896 208 E CB -0.048 29.646 29.700 -0.008 0.000 0.982 208 E HN 0.326 nan 8.360 nan 0.000 0.424 209 P HA 0.027 nan 4.420 nan 0.000 0.265 209 P C 0.510 177.800 177.300 -0.016 0.000 1.187 209 P CA 1.310 64.402 63.100 -0.014 0.000 0.766 209 P CB 0.579 32.275 31.700 -0.008 0.000 0.820 210 G N 0.822 109.611 108.800 -0.018 0.000 2.176 210 G HA2 -0.177 3.790 3.960 0.011 0.000 0.232 210 G HA3 -0.177 3.790 3.960 0.011 0.000 0.232 210 G C 0.195 175.074 174.900 -0.036 0.000 0.986 210 G CA 0.199 45.287 45.100 -0.020 0.000 0.643 210 G HN 0.825 nan 8.290 nan 0.000 0.522 211 T N -2.322 112.199 114.554 -0.054 0.000 2.925 211 T HA 0.624 4.981 4.350 0.011 0.000 0.285 211 T C 0.715 175.329 174.700 -0.143 0.000 1.021 211 T CA 0.137 62.180 62.100 -0.095 0.000 1.042 211 T CB 2.157 70.963 68.868 -0.104 0.000 1.037 211 T HN -0.146 nan 8.240 nan 0.000 0.481 212 D N 1.249 121.516 120.400 -0.221 0.000 2.144 212 D HA -0.071 4.575 4.640 0.011 0.000 0.199 212 D C 2.304 178.196 176.300 -0.679 0.000 0.984 212 D CA 1.541 55.310 54.000 -0.384 0.000 0.834 212 D CB -0.490 40.050 40.800 -0.433 0.000 0.955 212 D HN 0.772 nan 8.370 nan 0.000 0.465 213 A N 0.984 123.469 122.820 -0.558 0.000 1.883 213 A HA -0.227 4.100 4.320 0.011 0.000 0.217 213 A C 2.205 179.678 177.584 -0.186 0.000 1.186 213 A CA 1.936 53.708 52.037 -0.441 0.000 0.624 213 A CB -0.424 18.433 19.000 -0.239 0.000 0.822 213 A HN 0.083 nan 8.150 nan 0.000 0.444 214 R N 0.243 120.671 120.500 -0.121 0.000 2.115 214 R HA -0.051 4.296 4.340 0.011 0.000 0.230 214 R C 2.039 178.345 176.300 0.011 0.000 1.111 214 R CA 2.008 58.085 56.100 -0.039 0.000 0.976 214 R CB -0.496 29.784 30.300 -0.034 0.000 0.870 214 R HN 0.585 nan 8.270 nan 0.000 0.445 215 K N -0.895 119.512 120.400 0.012 0.000 2.057 215 K HA -0.147 4.180 4.320 0.011 0.000 0.207 215 K C 1.434 178.189 176.600 0.259 0.000 1.049 215 K CA 1.564 57.920 56.287 0.115 0.000 0.931 215 K CB -0.209 32.368 32.500 0.129 0.000 0.714 215 K HN 0.162 nan 8.250 nan 0.000 0.440 216 W N 0.389 121.681 121.300 -0.014 0.000 2.381 216 W HA 0.055 4.722 4.660 0.012 0.000 0.301 216 W C 2.290 178.780 176.519 -0.049 0.000 1.205 216 W CA 1.073 58.404 57.345 -0.023 0.000 1.285 216 W CB -1.353 28.100 29.460 -0.012 0.000 1.133 216 W HN 0.281 nan 8.180 nan 0.000 0.521 217 G N 0.152 109.058 108.800 0.177 0.000 2.418 217 G HA2 -0.251 3.716 3.960 0.011 0.000 0.217 217 G HA3 -0.251 3.716 3.960 0.011 0.000 0.217 217 G C 1.153 176.069 174.900 0.028 0.000 1.158 217 G CA 1.396 46.529 45.100 0.054 0.000 0.771 217 G HN 0.116 nan 8.290 nan 0.000 0.545 218 D N 0.736 121.163 120.400 0.045 0.000 2.264 218 D HA 0.048 4.695 4.640 0.011 0.000 0.208 218 D C 2.622 178.936 176.300 0.023 0.000 0.966 218 D CA 0.921 54.938 54.000 0.028 0.000 0.864 218 D CB -0.196 40.623 40.800 0.031 0.000 0.933 218 D HN 0.325 nan 8.370 nan 0.000 0.499 219 A N 0.247 123.089 122.820 0.035 0.000 2.119 219 A HA 0.125 4.452 4.320 0.011 0.000 0.216 219 A C 1.190 178.765 177.584 -0.016 0.000 1.152 219 A CA 0.318 52.364 52.037 0.015 0.000 0.708 219 A CB -0.431 18.580 19.000 0.020 0.000 0.805 219 A HN 0.388 nan 8.150 nan 0.000 0.460 220 I N -3.443 117.105 120.570 -0.037 0.000 3.002 220 I HA 0.650 4.827 4.170 0.011 0.000 0.310 220 I C -0.789 175.279 176.117 -0.081 0.000 1.087 220 I CA -1.348 59.905 61.300 -0.077 0.000 1.017 220 I CB 2.316 40.227 38.000 -0.148 0.000 1.226 220 I HN 0.099 nan 8.210 nan 0.000 0.443 221 K N 2.367 122.713 120.400 -0.090 0.000 2.352 221 K HA 0.780 5.107 4.320 0.011 0.000 0.240 221 K C -1.645 174.861 176.600 -0.157 0.000 1.017 221 K CA -0.928 55.308 56.287 -0.084 0.000 0.851 221 K CB 2.403 34.881 32.500 -0.036 0.000 1.261 221 K HN 0.463 nan 8.250 nan 0.000 0.451 222 V N 1.698 121.496 119.914 -0.195 0.000 2.427 222 V HA 0.312 4.439 4.120 0.011 0.000 0.286 222 V C -0.776 175.212 176.094 -0.177 0.000 1.034 222 V CA -0.759 61.361 62.300 -0.300 0.000 0.893 222 V CB 1.548 32.911 31.823 -0.768 0.000 0.982 222 V HN 0.549 nan 8.190 nan 0.000 0.452 223 V N 6.124 125.935 119.914 -0.171 0.000 2.487 223 V HA 0.470 4.596 4.120 0.011 0.000 0.298 223 V C 0.094 176.098 176.094 -0.151 0.000 1.028 223 V CA -0.854 61.366 62.300 -0.133 0.000 0.860 223 V CB 1.906 33.644 31.823 -0.142 0.000 0.991 223 V HN 0.769 nan 8.190 nan 0.000 0.427 224 R N 5.315 125.751 120.500 -0.107 0.000 2.210 224 R HA 0.358 4.704 4.340 0.011 0.000 0.338 224 R C -2.520 173.679 176.300 -0.167 0.000 1.062 224 R CA -1.505 54.527 56.100 -0.113 0.000 0.902 224 R CB 1.081 31.348 30.300 -0.056 0.000 1.050 224 R HN 0.446 nan 8.270 nan 0.000 0.461 225 P HA 0.098 nan 4.420 nan 0.000 0.274 225 P C -0.295 176.624 177.300 -0.634 0.000 1.246 225 P CA -0.268 62.505 63.100 -0.544 0.000 0.795 225 P CB 0.869 31.954 31.700 -1.025 0.000 1.006 226 T N -2.856 111.395 114.554 -0.505 0.000 2.916 226 T HA 0.477 4.833 4.350 0.011 0.000 0.292 226 T C 0.584 175.135 174.700 -0.248 0.000 1.064 226 T CA -0.445 61.498 62.100 -0.262 0.000 1.011 226 T CB 0.606 69.422 68.868 -0.087 0.000 1.152 226 T HN 0.070 nan 8.240 nan 0.000 0.510 227 F N 1.673 121.651 119.950 0.047 0.000 2.074 227 F HA 0.380 4.904 4.527 -0.005 0.000 0.293 227 F C 2.082 177.802 175.800 -0.133 0.000 1.116 227 F CA 1.145 59.101 58.000 -0.074 0.000 1.212 227 F CB -0.635 38.130 39.000 -0.391 0.000 0.998 227 F HN 1.131 nan 8.300 nan 0.000 0.471 234 G N -0.636 108.228 108.800 0.107 0.000 2.569 234 G HA2 0.691 4.657 3.960 0.011 0.000 0.300 234 G HA3 0.691 4.657 3.960 0.011 0.000 0.300 234 G C -0.459 174.564 174.900 0.206 0.000 1.269 234 G CA -0.468 44.708 45.100 0.127 0.000 0.959 234 G HN 0.674 nan 8.290 nan 0.000 0.478 235 T N 0.843 115.491 114.554 0.156 0.000 2.869 235 T HA 0.187 4.544 4.350 0.011 0.000 0.295 235 T C 0.264 175.150 174.700 0.312 0.000 0.987 235 T CA -0.087 62.140 62.100 0.212 0.000 1.109 235 T CB 0.529 69.450 68.868 0.088 0.000 0.932 235 T HN 0.485 nan 8.240 nan 0.000 0.518 236 H N 2.996 122.261 119.070 0.324 0.000 2.929 236 H HA 0.310 4.872 4.556 0.011 0.000 0.317 236 H C -0.353 175.071 175.328 0.159 0.000 1.031 236 H CA -0.126 56.068 56.048 0.242 0.000 1.466 236 H CB 0.277 30.069 29.762 0.050 0.000 1.482 236 H HN 0.421 nan 8.280 nan 0.000 0.561 237 V N 3.855 123.537 119.914 -0.388 0.000 2.604 237 V HA 0.379 4.506 4.120 0.011 0.000 0.305 237 V C -0.134 175.689 176.094 -0.451 0.000 1.043 237 V CA -1.201 60.911 62.300 -0.314 0.000 0.888 237 V CB 1.785 33.559 31.823 -0.082 0.000 0.995 237 V HN 0.712 nan 8.190 nan 0.000 0.429 238 N N 2.667 121.228 118.700 -0.231 0.000 2.538 238 N HA 0.699 5.445 4.740 0.011 0.000 0.292 238 N C -0.594 174.922 175.510 0.011 0.000 1.262 238 N CA -0.284 52.728 53.050 -0.063 0.000 0.976 238 N CB 1.752 40.282 38.487 0.072 0.000 1.161 238 N HN 1.028 nan 8.380 nan 0.000 0.598 239 I N -2.876 117.718 120.570 0.040 0.000 3.095 239 I HA 0.525 4.702 4.170 0.011 0.000 0.310 239 I C -0.318 175.846 176.117 0.078 0.000 1.196 239 I CA -0.915 60.427 61.300 0.070 0.000 0.985 239 I CB 1.982 40.034 38.000 0.086 0.000 1.250 239 I HN 0.432 nan 8.210 nan 0.000 0.446 240 S N 1.917 117.684 115.700 0.113 0.000 2.651 240 S HA 1.007 5.484 4.470 0.011 0.000 0.291 240 S C -0.187 174.504 174.600 0.151 0.000 1.141 240 S CA -0.038 58.244 58.200 0.137 0.000 1.027 240 S CB 1.568 64.886 63.200 0.197 0.000 1.043 240 S HN 1.430 nan 8.310 nan 0.000 0.530 241 G N -0.386 108.499 108.800 0.142 0.000 2.548 241 G HA2 0.791 4.758 3.960 0.011 0.000 0.301 241 G HA3 0.791 4.758 3.960 0.011 0.000 0.301 241 G C -1.378 173.611 174.900 0.148 0.000 1.349 241 G CA -0.329 44.866 45.100 0.158 0.000 0.792 241 G HN 1.491 nan 8.290 nan 0.000 0.481 242 A N -1.620 121.315 122.820 0.190 0.000 2.602 242 A HA 1.107 5.433 4.320 0.011 0.000 0.290 242 A C -0.611 177.109 177.584 0.227 0.000 1.114 242 A CA 0.198 52.332 52.037 0.162 0.000 0.683 242 A CB 1.327 20.385 19.000 0.096 0.000 1.281 242 A HN 2.579 nan 8.150 nan 0.000 0.416 243 A N -0.436 122.485 122.820 0.169 0.000 2.606 243 A HA 0.681 5.008 4.320 0.011 0.000 0.293 243 A C -1.142 176.500 177.584 0.097 0.000 1.082 243 A CA -0.412 51.730 52.037 0.175 0.000 0.685 243 A CB 0.868 19.969 19.000 0.168 0.000 1.284 243 A HN 1.597 nan 8.150 nan 0.000 0.408 244 V N 1.590 121.553 119.914 0.082 0.000 2.530 244 V HA 0.496 4.622 4.120 0.011 0.000 0.282 244 V C 1.110 177.204 176.094 0.000 0.000 1.048 244 V CA 0.195 62.513 62.300 0.030 0.000 0.997 244 V CB 0.980 32.818 31.823 0.025 0.000 0.987 244 V HN 1.350 nan 8.190 nan 0.000 0.477 245 A N 4.231 127.031 122.820 -0.032 0.000 2.445 245 A HA 0.543 4.870 4.320 0.011 0.000 0.242 245 A C 1.597 179.128 177.584 -0.089 0.000 1.075 245 A CA 0.345 52.344 52.037 -0.064 0.000 0.777 245 A CB 0.288 19.222 19.000 -0.110 0.000 1.013 245 A HN 1.335 nan 8.150 nan 0.000 0.493 246 A N 0.987 123.725 122.820 -0.137 0.000 1.948 246 A HA -0.148 4.179 4.320 0.011 0.000 0.220 246 A C 1.322 178.614 177.584 -0.488 0.000 1.177 246 A CA 1.808 53.653 52.037 -0.320 0.000 0.636 246 A CB -0.593 18.161 19.000 -0.409 0.000 0.815 246 A HN 0.852 nan 8.150 nan 0.000 0.449 247 H N -1.239 117.811 119.070 -0.033 0.000 2.475 247 H HA 0.460 5.023 4.556 0.011 0.000 0.276 247 H C 0.574 175.882 175.328 -0.033 0.000 1.126 247 H CA -0.112 55.919 56.048 -0.028 0.000 1.023 247 H CB -0.591 29.154 29.762 -0.027 0.000 1.669 247 H HN 0.490 nan 8.280 nan 0.000 0.573 248 A N 3.477 126.306 122.820 0.015 0.000 2.572 248 A HA -0.017 4.310 4.320 0.011 0.000 0.256 248 A C -0.883 176.716 177.584 0.025 0.000 1.041 248 A CA -0.590 51.449 52.037 0.003 0.000 0.790 248 A CB 0.260 19.254 19.000 -0.011 0.000 0.947 248 A HN 0.220 nan 8.150 nan 0.000 0.518 249 P HA -0.030 nan 4.420 nan 0.000 0.229 249 P C -0.055 177.262 177.300 0.029 0.000 1.160 249 P CA 0.824 63.944 63.100 0.032 0.000 0.777 249 P CB 0.236 31.955 31.700 0.032 0.000 0.814 250 N N 0.459 119.176 118.700 0.028 0.000 2.757 250 N HA 0.080 4.826 4.740 0.011 0.000 0.296 250 N C 0.972 176.499 175.510 0.029 0.000 1.874 250 N CA -0.233 52.836 53.050 0.032 0.000 0.885 250 N CB 1.109 39.622 38.487 0.043 0.000 1.242 250 N HN 0.145 nan 8.380 nan 0.000 0.488 251 K N 1.209 121.622 120.400 0.022 0.000 2.057 251 K HA -0.077 4.250 4.320 0.011 0.000 0.207 251 K C 1.821 178.433 176.600 0.021 0.000 1.049 251 K CA 1.354 57.651 56.287 0.016 0.000 0.931 251 K CB 0.175 32.681 32.500 0.010 0.000 0.714 251 K HN 0.277 nan 8.250 nan 0.000 0.440 252 A N 1.603 124.438 122.820 0.025 0.000 1.908 252 A HA -0.195 4.132 4.320 0.011 0.000 0.218 252 A C 1.766 179.379 177.584 0.048 0.000 1.181 252 A CA 1.868 53.923 52.037 0.030 0.000 0.627 252 A CB -0.621 18.394 19.000 0.026 0.000 0.818 252 A HN 0.390 nan 8.150 nan 0.000 0.445 253 N N 0.343 119.079 118.700 0.060 0.000 2.244 253 N HA -0.036 4.711 4.740 0.011 0.000 0.183 253 N C 1.828 177.390 175.510 0.085 0.000 1.016 253 N CA 1.397 54.509 53.050 0.103 0.000 0.866 253 N CB -0.590 37.962 38.487 0.109 0.000 0.980 253 N HN 0.470 nan 8.380 nan 0.000 0.430 254 A N 0.659 123.504 122.820 0.042 0.000 1.877 254 A HA -0.093 4.234 4.320 0.011 0.000 0.216 254 A C 2.435 180.016 177.584 -0.006 0.000 1.186 254 A CA 1.414 53.457 52.037 0.010 0.000 0.620 254 A CB -0.790 18.214 19.000 0.006 0.000 0.822 254 A HN 0.102 nan 8.150 nan 0.000 0.443 255 V N 0.111 120.029 119.914 0.007 0.000 2.358 255 V HA -0.253 3.874 4.120 0.011 0.000 0.246 255 V C 2.417 178.513 176.094 0.003 0.000 1.047 255 V CA 2.240 64.534 62.300 -0.009 0.000 1.035 255 V CB -0.690 31.131 31.823 -0.003 0.000 0.658 255 V HN 0.530 nan 8.190 nan 0.000 0.452 256 K N -0.302 120.134 120.400 0.060 0.000 2.063 256 K HA -0.216 4.111 4.320 0.011 0.000 0.208 256 K C 2.125 178.796 176.600 0.118 0.000 1.048 256 K CA 1.620 57.993 56.287 0.143 0.000 0.928 256 K CB -0.409 32.234 32.500 0.238 0.000 0.713 256 K HN 0.287 nan 8.250 nan 0.000 0.442 257 L N 1.178 122.359 121.223 -0.070 0.000 2.027 257 L HA -0.131 4.215 4.340 0.011 0.000 0.206 257 L C 2.070 178.823 176.870 -0.194 0.000 1.074 257 L CA 1.351 55.924 54.840 -0.445 0.000 0.745 257 L CB -0.549 41.221 42.059 -0.482 0.000 0.898 257 L HN 0.074 nan 8.230 nan 0.000 0.433 258 L N -0.171 120.976 121.223 -0.126 0.000 2.046 258 L HA -0.201 4.146 4.340 0.011 0.000 0.208 258 L C 2.416 179.192 176.870 -0.157 0.000 1.077 258 L CA 1.793 56.552 54.840 -0.136 0.000 0.747 258 L CB -0.742 41.241 42.059 -0.127 0.000 0.896 258 L HN 0.414 nan 8.230 nan 0.000 0.432 259 E N -1.817 118.319 120.200 -0.107 0.000 2.110 259 E HA -0.295 4.062 4.350 0.011 0.000 0.193 259 E C 2.063 178.643 176.600 -0.033 0.000 0.988 259 E CA 1.545 57.893 56.400 -0.088 0.000 0.804 259 E CB -0.385 29.296 29.700 -0.033 0.000 0.745 259 E HN 0.621 nan 8.360 nan 0.000 0.458 260 Y N 1.364 121.617 120.300 -0.079 0.000 2.224 260 Y HA -0.170 4.387 4.550 0.012 0.000 0.289 260 Y C 1.823 177.664 175.900 -0.099 0.000 1.146 260 Y CA 1.234 59.313 58.100 -0.034 0.000 1.182 260 Y CB -0.188 38.285 38.460 0.021 0.000 0.983 260 Y HN -0.053 nan 8.280 nan 0.000 0.524 261 L N 0.059 121.109 121.223 -0.289 0.000 2.353 261 L HA -0.134 4.213 4.340 0.011 0.000 0.220 261 L C 1.975 178.603 176.870 -0.403 0.000 1.133 261 L CA 1.167 55.764 54.840 -0.405 0.000 0.798 261 L CB -0.483 41.393 42.059 -0.304 0.000 0.922 261 L HN 0.378 nan 8.230 nan 0.000 0.445 262 V N -4.605 115.128 119.914 -0.303 0.000 3.621 262 V HA 0.190 4.317 4.120 0.011 0.000 0.285 262 V C 1.181 177.158 176.094 -0.193 0.000 1.346 262 V CA -0.157 62.004 62.300 -0.232 0.000 1.104 262 V CB -0.362 31.350 31.823 -0.186 0.000 0.913 262 V HN 0.325 nan 8.190 nan 0.000 0.432 263 S N -0.132 115.426 115.700 -0.238 0.000 2.584 263 S HA 0.186 4.663 4.470 0.011 0.000 0.270 263 S C 1.081 175.585 174.600 -0.161 0.000 1.346 263 S CA 0.597 58.696 58.200 -0.170 0.000 1.018 263 S CB 1.414 64.522 63.200 -0.154 0.000 0.899 263 S HN 0.612 nan 8.310 nan 0.000 0.542 264 E N 1.449 121.593 120.200 -0.094 0.000 2.031 264 E HA -0.079 4.277 4.350 0.011 0.000 0.193 264 E C -0.904 175.647 176.600 -0.081 0.000 0.994 264 E CA 1.238 57.592 56.400 -0.076 0.000 0.800 264 E CB -1.184 28.490 29.700 -0.044 0.000 0.752 264 E HN 0.598 nan 8.360 nan 0.000 0.447 265 P HA -0.154 nan 4.420 nan 0.000 0.215 265 P C 0.940 178.188 177.300 -0.086 0.000 1.153 265 P CA 2.133 65.209 63.100 -0.040 0.000 0.853 265 P CB -0.090 31.625 31.700 0.025 0.000 0.788 266 A N -0.523 122.154 122.820 -0.239 0.000 1.897 266 A HA -0.202 4.125 4.320 0.011 0.000 0.215 266 A C 2.296 179.787 177.584 -0.154 0.000 1.181 266 A CA 1.250 53.093 52.037 -0.325 0.000 0.620 266 A CB -1.223 17.237 19.000 -0.900 0.000 0.821 266 A HN 0.092 nan 8.150 nan 0.000 0.443 267 Q N -0.359 119.344 119.800 -0.163 0.000 2.124 267 Q HA -0.137 4.210 4.340 0.011 0.000 0.202 267 Q C 2.200 178.186 176.000 -0.023 0.000 0.977 267 Q CA 2.017 57.773 55.803 -0.078 0.000 0.850 267 Q CB -0.767 27.912 28.738 -0.098 0.000 0.901 267 Q HN 0.695 nan 8.270 nan 0.000 0.429 268 T N 1.826 116.350 114.554 -0.050 0.000 2.652 268 T HA -0.120 4.237 4.350 0.011 0.000 0.267 268 T C 2.092 176.768 174.700 -0.041 0.000 1.039 268 T CA 1.044 63.114 62.100 -0.050 0.000 1.153 268 T CB -0.273 68.567 68.868 -0.048 0.000 0.863 268 T HN 0.180 nan 8.240 nan 0.000 0.428 269 L N -0.709 120.501 121.223 -0.021 0.000 2.056 269 L HA -0.037 4.310 4.340 0.011 0.000 0.207 269 L C 2.400 179.256 176.870 -0.025 0.000 1.078 269 L CA 1.366 56.192 54.840 -0.023 0.000 0.749 269 L CB -0.589 41.475 42.059 0.009 0.000 0.901 269 L HN 0.237 nan 8.230 nan 0.000 0.433 270 Y N 0.726 120.965 120.300 -0.101 0.000 2.145 270 Y HA -0.299 4.258 4.550 0.011 0.000 0.286 270 Y C 2.492 178.327 175.900 -0.109 0.000 1.145 270 Y CA 1.598 59.640 58.100 -0.097 0.000 1.148 270 Y CB -0.132 38.271 38.460 -0.095 0.000 0.981 270 Y HN 0.106 nan 8.280 nan 0.000 0.507 271 A N -0.427 122.414 122.820 0.036 0.000 1.897 271 A HA -0.180 4.147 4.320 0.011 0.000 0.215 271 A C 2.095 179.579 177.584 -0.166 0.000 1.181 271 A CA 1.464 53.475 52.037 -0.043 0.000 0.620 271 A CB -0.812 18.185 19.000 -0.006 0.000 0.821 271 A HN 0.550 nan 8.150 nan 0.000 0.443 272 Q N 0.139 119.832 119.800 -0.178 0.000 2.181 272 Q HA -0.086 4.261 4.340 0.011 0.000 0.205 272 Q C 1.936 177.637 176.000 -0.498 0.000 0.980 272 Q CA 1.978 57.615 55.803 -0.277 0.000 0.862 272 Q CB -0.564 28.059 28.738 -0.190 0.000 0.905 272 Q HN 0.571 nan 8.270 nan 0.000 0.429 273 A N 0.382 122.972 122.820 -0.383 0.000 1.908 273 A HA -0.184 4.143 4.320 0.011 0.000 0.218 273 A C 1.858 179.186 177.584 -0.427 0.000 1.181 273 A CA 1.875 53.681 52.037 -0.384 0.000 0.627 273 A CB -0.479 18.331 19.000 -0.318 0.000 0.818 273 A HN 0.499 nan 8.150 nan 0.000 0.445 274 N N -2.532 115.930 118.700 -0.396 0.000 2.282 274 N HA 0.171 4.917 4.740 0.011 0.000 0.240 274 N C -0.704 174.690 175.510 -0.194 0.000 1.182 274 N CA -0.534 52.377 53.050 -0.233 0.000 0.874 274 N CB -0.335 38.011 38.487 -0.235 0.000 1.126 274 N HN 0.378 nan 8.380 nan 0.000 0.516 275 Y N -0.602 119.577 120.300 -0.202 0.000 3.825 275 Y HA -0.318 4.239 4.550 0.011 0.000 0.221 275 Y C 0.225 176.134 175.900 0.015 0.000 1.195 275 Y CA 0.516 58.533 58.100 -0.139 0.000 1.699 275 Y CB -1.971 36.351 38.460 -0.231 0.000 1.531 275 Y HN 0.281 nan 8.280 nan 0.000 0.640 276 E N -1.032 119.206 120.200 0.064 0.000 2.359 276 E HA 0.346 4.702 4.350 0.011 0.000 0.255 276 E C -0.647 176.054 176.600 0.169 0.000 1.191 276 E CA -0.899 55.578 56.400 0.127 0.000 0.952 276 E CB 0.731 30.428 29.700 -0.005 0.000 1.152 276 E HN 0.236 nan 8.360 nan 0.000 0.496 277 Y N 1.532 121.894 120.300 0.103 0.000 2.331 277 Y HA 0.260 4.819 4.550 0.014 0.000 0.338 277 Y C -2.208 173.743 175.900 0.084 0.000 0.992 277 Y CA -2.489 55.668 58.100 0.094 0.000 1.121 277 Y CB 1.130 39.657 38.460 0.112 0.000 1.184 277 Y HN 0.287 nan 8.280 nan 0.000 0.469 278 P HA -0.044 nan 4.420 nan 0.000 0.272 278 P C 0.534 177.931 177.300 0.161 0.000 1.223 278 P CA 0.111 63.242 63.100 0.053 0.000 0.784 278 P CB 1.870 33.532 31.700 -0.065 0.000 0.923 279 V N 2.389 122.373 119.914 0.115 0.000 2.591 279 V HA -0.066 4.061 4.120 0.011 0.000 0.249 279 V C 1.305 177.449 176.094 0.084 0.000 1.053 279 V CA 1.039 63.409 62.300 0.116 0.000 1.068 279 V CB -0.606 31.266 31.823 0.082 0.000 0.689 279 V HN 0.486 nan 8.190 nan 0.000 0.462 280 R N 0.816 121.336 120.500 0.033 0.000 2.389 280 R HA 0.460 4.806 4.340 0.011 0.000 0.295 280 R C 0.189 176.506 176.300 0.028 0.000 1.075 280 R CA 0.285 56.392 56.100 0.011 0.000 1.005 280 R CB 0.844 31.125 30.300 -0.032 0.000 0.987 280 R HN 0.439 nan 8.270 nan 0.000 0.452 281 A N 2.681 125.523 122.820 0.037 0.000 2.483 281 A HA 0.368 4.695 4.320 0.011 0.000 0.238 281 A C 1.072 178.665 177.584 0.016 0.000 1.070 281 A CA 0.515 52.579 52.037 0.045 0.000 0.770 281 A CB 0.004 19.030 19.000 0.044 0.000 1.008 281 A HN 1.144 nan 8.150 nan 0.000 0.497 282 G N 0.134 108.942 108.800 0.015 0.000 2.176 282 G HA2 -0.084 3.882 3.960 0.011 0.000 0.252 282 G HA3 -0.084 3.882 3.960 0.011 0.000 0.252 282 G C -0.025 174.859 174.900 -0.027 0.000 1.024 282 G CA 0.152 45.250 45.100 -0.003 0.000 0.755 282 G HN 1.367 nan 8.290 nan 0.000 0.507 283 V N 0.212 120.096 119.914 -0.050 0.000 2.427 283 V HA 0.514 4.640 4.120 0.011 0.000 0.286 283 V C 0.790 176.824 176.094 -0.101 0.000 1.034 283 V CA -1.001 61.255 62.300 -0.074 0.000 0.893 283 V CB 1.736 33.507 31.823 -0.088 0.000 0.982 283 V HN 0.434 nan 8.190 nan 0.000 0.452 284 K N 4.934 125.285 120.400 -0.081 0.000 2.447 284 K HA 0.206 4.533 4.320 0.011 0.000 0.281 284 K C -0.708 175.821 176.600 -0.118 0.000 1.031 284 K CA 0.491 56.728 56.287 -0.083 0.000 1.019 284 K CB -0.079 32.386 32.500 -0.058 0.000 0.918 284 K HN 0.554 nan 8.250 nan 0.000 0.476 285 L N 2.974 124.115 121.223 -0.136 0.000 2.379 285 L HA 0.281 4.628 4.340 0.011 0.000 0.269 285 L C 0.323 177.128 176.870 -0.109 0.000 1.084 285 L CA -1.119 53.619 54.840 -0.169 0.000 0.802 285 L CB 1.079 43.010 42.059 -0.213 0.000 1.175 285 L HN 0.744 nan 8.230 nan 0.000 0.448 286 D N 0.789 121.139 120.400 -0.083 0.000 2.506 286 D HA 0.047 4.694 4.640 0.011 0.000 0.234 286 D C 0.923 177.162 176.300 -0.101 0.000 1.143 286 D CA 0.678 54.657 54.000 -0.035 0.000 0.871 286 D CB 1.345 42.202 40.800 0.094 0.000 1.190 286 D HN 0.604 nan 8.370 nan 0.000 0.459 287 A N 2.930 125.696 122.820 -0.089 0.000 1.933 287 A HA -0.137 4.189 4.320 0.011 0.000 0.218 287 A C 2.242 179.708 177.584 -0.196 0.000 1.175 287 A CA 1.482 53.450 52.037 -0.116 0.000 0.628 287 A CB -0.645 18.307 19.000 -0.080 0.000 0.814 287 A HN 0.522 nan 8.150 nan 0.000 0.444 288 V N -0.378 119.388 119.914 -0.246 0.000 2.295 288 V HA -0.237 3.890 4.120 0.011 0.000 0.246 288 V C 2.579 178.180 176.094 -0.821 0.000 1.049 288 V CA 2.002 64.067 62.300 -0.391 0.000 1.024 288 V CB -0.849 30.768 31.823 -0.342 0.000 0.648 288 V HN 0.377 nan 8.190 nan 0.000 0.447 289 V N 0.457 119.953 119.914 -0.696 0.000 2.332 289 V HA -0.292 3.835 4.120 0.011 0.000 0.248 289 V C 2.725 178.488 176.094 -0.552 0.000 1.055 289 V CA 2.117 63.931 62.300 -0.810 0.000 1.038 289 V CB -1.231 30.460 31.823 -0.220 0.000 0.651 289 V HN 0.570 nan 8.190 nan 0.000 0.450 290 A N 0.691 123.333 122.820 -0.297 0.000 1.972 290 A HA -0.214 4.113 4.320 0.011 0.000 0.219 290 A C 2.511 180.023 177.584 -0.119 0.000 1.169 290 A CA 2.137 54.094 52.037 -0.134 0.000 0.635 290 A CB -0.764 18.178 19.000 -0.097 0.000 0.810 290 A HN 0.716 nan 8.150 nan 0.000 0.446 291 S N -0.696 114.873 115.700 -0.218 0.000 2.469 291 S HA -0.086 4.390 4.470 0.011 0.000 0.238 291 S C 1.578 176.225 174.600 0.078 0.000 0.998 291 S CA 0.971 59.118 58.200 -0.088 0.000 0.957 291 S CB -1.000 62.144 63.200 -0.092 0.000 0.764 291 S HN 0.567 nan 8.310 nan 0.000 0.514 292 F N 2.380 122.348 119.950 0.031 0.000 2.604 292 F HA 0.264 4.798 4.527 0.012 0.000 0.298 292 F C 1.877 177.697 175.800 0.033 0.000 1.131 292 F CA -0.017 58.000 58.000 0.029 0.000 1.457 292 F CB -0.528 38.499 39.000 0.047 0.000 1.095 292 F HN 0.596 nan 8.300 nan 0.000 0.574 293 G N 0.759 109.676 108.800 0.195 0.000 2.685 293 G HA2 -0.180 3.786 3.960 0.011 0.000 0.387 293 G HA3 -0.180 3.786 3.960 0.011 0.000 0.387 293 G C -2.756 172.222 174.900 0.130 0.000 1.324 293 G CA -1.239 43.937 45.100 0.128 0.000 0.878 293 G HN -0.009 nan 8.290 nan 0.000 0.527 294 P HA 0.437 nan 4.420 nan 0.000 0.268 294 P C -0.422 176.910 177.300 0.054 0.000 1.204 294 P CA -0.199 62.951 63.100 0.082 0.000 0.768 294 P CB 1.270 33.004 31.700 0.058 0.000 0.842 295 L N 3.729 124.963 121.223 0.018 0.000 2.275 295 L HA 0.356 4.703 4.340 0.011 0.000 0.288 295 L C -0.065 176.767 176.870 -0.063 0.000 1.046 295 L CA -0.092 54.695 54.840 -0.087 0.000 0.805 295 L CB 0.696 42.532 42.059 -0.371 0.000 1.193 295 L HN 0.211 nan 8.230 nan 0.000 0.426 296 K N 4.944 125.323 120.400 -0.034 0.000 2.293 296 K HA 0.465 4.791 4.320 0.011 0.000 0.267 296 K C -1.097 175.503 176.600 -0.000 0.000 1.010 296 K CA -0.779 55.505 56.287 -0.006 0.000 0.875 296 K CB 1.773 34.282 32.500 0.014 0.000 1.106 296 K HN 0.428 nan 8.250 nan 0.000 0.450 297 V N 2.883 122.797 119.914 -0.000 0.000 2.498 297 V HA -0.025 4.102 4.120 0.011 0.000 0.279 297 V C 0.407 176.548 176.094 0.078 0.000 1.048 297 V CA -0.584 61.729 62.300 0.023 0.000 0.967 297 V CB 1.000 32.827 31.823 0.006 0.000 0.988 297 V HN 0.718 nan 8.190 nan 0.000 0.473 298 D N 3.781 124.262 120.400 0.137 0.000 2.586 298 D HA -0.090 4.557 4.640 0.011 0.000 0.234 298 D C 1.527 177.911 176.300 0.141 0.000 1.132 298 D CA 0.888 55.007 54.000 0.198 0.000 0.860 298 D CB 1.327 42.319 40.800 0.321 0.000 1.159 298 D HN 0.833 nan 8.370 nan 0.000 0.490 299 T N 1.683 116.317 114.554 0.133 0.000 3.072 299 T HA -0.085 4.272 4.350 0.011 0.000 0.266 299 T C 1.301 176.053 174.700 0.086 0.000 1.127 299 T CA -0.446 61.711 62.100 0.095 0.000 1.107 299 T CB -0.116 68.799 68.868 0.079 0.000 0.910 299 T HN 0.291 nan 8.240 nan 0.000 0.513 300 L N 3.354 124.643 121.223 0.110 0.000 2.640 300 L HA 0.216 4.563 4.340 0.011 0.000 0.280 300 L C -2.412 174.478 176.870 0.033 0.000 1.229 300 L CA -1.391 53.461 54.840 0.020 0.000 0.919 300 L CB -0.043 41.966 42.059 -0.084 0.000 1.168 300 L HN -0.005 nan 8.230 nan 0.000 0.496 301 P HA -0.026 nan 4.420 nan 0.000 0.267 301 P C 0.810 178.160 177.300 0.083 0.000 1.209 301 P CA -0.059 63.081 63.100 0.066 0.000 0.763 301 P CB 0.594 32.329 31.700 0.058 0.000 0.816 302 V N 1.956 121.948 119.914 0.131 0.000 2.867 302 V HA -0.215 3.912 4.120 0.011 0.000 0.260 302 V C 1.955 178.093 176.094 0.073 0.000 1.099 302 V CA 1.790 64.149 62.300 0.097 0.000 1.122 302 V CB -1.882 29.995 31.823 0.091 0.000 0.708 302 V HN 0.477 nan 8.190 nan 0.000 0.490 303 A N 0.278 123.186 122.820 0.147 0.000 2.024 303 A HA -0.183 4.144 4.320 0.011 0.000 0.220 303 A C 2.158 179.771 177.584 0.049 0.000 1.164 303 A CA 1.748 53.844 52.037 0.099 0.000 0.643 303 A CB -0.523 18.607 19.000 0.217 0.000 0.806 303 A HN 0.593 nan 8.150 nan 0.000 0.451 304 E N -0.089 120.150 120.200 0.066 0.000 2.209 304 E HA -0.172 4.185 4.350 0.011 0.000 0.196 304 E C 1.855 178.542 176.600 0.145 0.000 0.993 304 E CA 1.007 57.469 56.400 0.104 0.000 0.819 304 E CB -0.354 29.393 29.700 0.078 0.000 0.745 304 E HN 0.781 nan 8.360 nan 0.000 0.477 305 I N 0.936 121.553 120.570 0.079 0.000 2.226 305 I HA -0.252 3.925 4.170 0.011 0.000 0.245 305 I C 2.490 178.641 176.117 0.056 0.000 1.100 305 I CA 1.069 62.419 61.300 0.083 0.000 1.374 305 I CB -0.295 37.758 38.000 0.088 0.000 1.057 305 I HN 0.002 nan 8.210 nan 0.000 0.413 306 A N 0.607 123.428 122.820 0.002 0.000 1.930 306 A HA -0.246 4.081 4.320 0.011 0.000 0.217 306 A C 2.388 179.943 177.584 -0.048 0.000 1.175 306 A CA 1.749 53.764 52.037 -0.037 0.000 0.627 306 A CB -0.498 18.452 19.000 -0.083 0.000 0.815 306 A HN 0.362 nan 8.150 nan 0.000 0.443 307 K N -1.644 118.716 120.400 -0.067 0.000 2.057 307 K HA -0.157 4.169 4.320 0.011 0.000 0.207 307 K C 0.988 177.412 176.600 -0.292 0.000 1.049 307 K CA 1.686 57.847 56.287 -0.211 0.000 0.931 307 K CB -0.248 32.067 32.500 -0.309 0.000 0.714 307 K HN 0.577 nan 8.250 nan 0.000 0.440 308 Y N -0.478 119.793 120.300 -0.050 0.000 2.485 308 Y HA 0.168 4.730 4.550 0.019 0.000 0.260 308 Y C 1.870 177.745 175.900 -0.043 0.000 1.173 308 Y CA -0.429 57.641 58.100 -0.050 0.000 1.252 308 Y CB 0.481 38.900 38.460 -0.069 0.000 1.123 308 Y HN -0.001 nan 8.280 nan 0.000 0.524 309 R N 1.383 121.923 120.500 0.067 0.000 2.073 309 R HA -0.167 4.180 4.340 0.011 0.000 0.234 309 R C 2.188 178.500 176.300 0.021 0.000 1.134 309 R CA 1.785 57.907 56.100 0.036 0.000 0.952 309 R CB -0.143 30.161 30.300 0.007 0.000 0.850 309 R HN 0.224 nan 8.270 nan 0.000 0.433 310 K N -0.166 120.237 120.400 0.006 0.000 2.025 310 K HA -0.203 4.124 4.320 0.011 0.000 0.207 310 K C 2.133 178.743 176.600 0.017 0.000 1.049 310 K CA 1.736 58.023 56.287 0.001 0.000 0.933 310 K CB -0.115 32.377 32.500 -0.014 0.000 0.714 310 K HN 0.256 nan 8.250 nan 0.000 0.438 311 Q N -0.078 119.743 119.800 0.036 0.000 2.096 311 Q HA -0.209 4.137 4.340 0.011 0.000 0.204 311 Q C 1.872 177.902 176.000 0.051 0.000 0.982 311 Q CA 1.744 57.581 55.803 0.058 0.000 0.850 311 Q CB -0.193 28.613 28.738 0.114 0.000 0.901 311 Q HN 0.449 nan 8.270 nan 0.000 0.422 312 A N -0.021 122.830 122.820 0.051 0.000 1.877 312 A HA -0.206 4.121 4.320 0.011 0.000 0.216 312 A C 2.187 179.775 177.584 0.006 0.000 1.186 312 A CA 1.866 53.916 52.037 0.022 0.000 0.620 312 A CB -1.082 17.925 19.000 0.012 0.000 0.822 312 A HN 0.469 nan 8.150 nan 0.000 0.443 313 S N -0.491 115.212 115.700 0.004 0.000 2.383 313 S HA -0.215 4.262 4.470 0.011 0.000 0.229 313 S C 1.871 176.476 174.600 0.007 0.000 1.030 313 S CA 1.818 60.016 58.200 -0.003 0.000 1.002 313 S CB -0.386 62.810 63.200 -0.006 0.000 0.829 313 S HN 0.657 nan 8.310 nan 0.000 0.467 314 E N 0.407 120.616 120.200 0.015 0.000 2.106 314 E HA -0.027 4.330 4.350 0.011 0.000 0.192 314 E C 2.117 178.734 176.600 0.029 0.000 0.984 314 E CA 0.993 57.406 56.400 0.021 0.000 0.806 314 E CB -0.181 29.531 29.700 0.020 0.000 0.750 314 E HN 0.473 nan 8.360 nan 0.000 0.458 315 L N 0.507 121.748 121.223 0.031 0.000 2.056 315 L HA -0.164 4.183 4.340 0.011 0.000 0.207 315 L C 2.413 179.311 176.870 0.047 0.000 1.078 315 L CA 0.700 55.566 54.840 0.042 0.000 0.749 315 L CB -0.271 41.816 42.059 0.046 0.000 0.901 315 L HN 0.081 nan 8.230 nan 0.000 0.433 316 V N -0.120 119.807 119.914 0.020 0.000 2.343 316 V HA -0.327 3.800 4.120 0.011 0.000 0.247 316 V C 2.120 178.259 176.094 0.076 0.000 1.051 316 V CA 2.171 64.480 62.300 0.014 0.000 1.036 316 V CB -0.444 31.340 31.823 -0.066 0.000 0.654 316 V HN 0.464 nan 8.190 nan 0.000 0.451 317 D N -0.123 120.309 120.400 0.053 0.000 2.117 317 D HA -0.187 4.460 4.640 0.011 0.000 0.198 317 D C 2.236 178.571 176.300 0.058 0.000 0.982 317 D CA 1.298 55.331 54.000 0.056 0.000 0.828 317 D CB -0.163 40.658 40.800 0.036 0.000 0.967 317 D HN 0.356 nan 8.370 nan 0.000 0.464 318 K N 0.058 120.490 120.400 0.053 0.000 2.074 318 K HA -0.154 4.173 4.320 0.011 0.000 0.209 318 K C 1.881 178.517 176.600 0.060 0.000 1.048 318 K CA 1.742 58.059 56.287 0.050 0.000 0.926 318 K CB -0.125 32.404 32.500 0.047 0.000 0.713 318 K HN 0.220 nan 8.250 nan 0.000 0.444 319 V N -2.115 117.850 119.914 0.084 0.000 3.573 319 V HA 0.245 4.372 4.120 0.011 0.000 0.270 319 V C 0.841 176.990 176.094 0.092 0.000 1.221 319 V CA 0.647 63.004 62.300 0.095 0.000 1.163 319 V CB -0.672 31.232 31.823 0.134 0.000 0.847 319 V HN 0.438 nan 8.190 nan 0.000 0.468 320 G N 0.319 109.176 108.800 0.095 0.000 2.338 320 G HA2 -0.362 3.604 3.960 0.011 0.000 0.296 320 G HA3 -0.362 3.604 3.960 0.011 0.000 0.296 320 G C 0.244 175.200 174.900 0.094 0.000 1.040 320 G CA 0.621 45.766 45.100 0.076 0.000 1.004 320 G HN 0.718 nan 8.290 nan 0.000 0.509 321 F N 0.303 120.249 119.950 -0.007 0.000 2.202 321 F HA -0.041 4.491 4.527 0.009 0.000 0.301 321 F C 1.877 177.664 175.800 -0.022 0.000 1.082 321 F CA 2.152 60.140 58.000 -0.019 0.000 1.313 321 F CB 0.276 39.270 39.000 -0.009 0.000 1.024 321 F HN 0.247 nan 8.300 nan 0.000 0.495 322 D N -0.249 120.234 120.400 0.139 0.000 2.339 322 D HA 0.004 4.651 4.640 0.011 0.000 0.217 322 D C 0.389 176.679 176.300 -0.017 0.000 1.050 322 D CA 0.113 54.149 54.000 0.060 0.000 0.856 322 D CB -0.409 40.456 40.800 0.108 0.000 0.922 322 D HN 0.215 nan 8.370 nan 0.000 0.518 323 N N 0.000 118.679 118.700 -0.035 0.000 1.763 323 N HA 0.000 4.747 4.740 0.011 0.000 0.220 323 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 323 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667