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 1t36_1_D DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPDDYA DATA SEQUENCE ITAIQKFLET DIPVFGICLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 5.684 126.089 120.400 0.008 0.000 2.530 3 K HA 0.570 4.890 4.320 0.001 0.000 0.230 3 K C -0.710 175.898 176.600 0.012 0.000 1.002 3 K CA -0.513 55.779 56.287 0.008 0.000 1.014 3 K CB 1.367 33.871 32.500 0.006 0.000 1.286 3 K HN 0.601 nan 8.250 nan 0.000 0.480 4 S N 1.100 116.811 115.700 0.017 0.000 2.603 4 S HA 0.679 5.150 4.470 0.001 0.000 0.268 4 S C -0.150 174.464 174.600 0.022 0.000 1.317 4 S CA -0.894 57.323 58.200 0.028 0.000 1.012 4 S CB 1.498 64.723 63.200 0.042 0.000 0.926 4 S HN 0.613 nan 8.310 nan 0.000 0.539 5 A N 0.872 123.708 122.820 0.026 0.000 2.594 5 A HA 0.797 5.117 4.320 0.001 0.000 0.295 5 A C -1.611 175.971 177.584 -0.003 0.000 1.071 5 A CA -0.661 51.380 52.037 0.006 0.000 0.685 5 A CB 1.394 20.390 19.000 -0.006 0.000 1.285 5 A HN 0.779 nan 8.150 nan 0.000 0.405 6 L N 0.990 122.192 121.223 -0.035 0.000 2.472 6 L HA 0.859 5.200 4.340 0.001 0.000 0.260 6 L C -2.073 174.752 176.870 -0.076 0.000 0.963 6 L CA -0.511 54.270 54.840 -0.099 0.000 0.829 6 L CB 2.066 44.063 42.059 -0.103 0.000 1.348 6 L HN 0.910 nan 8.230 nan 0.000 0.408 7 L N 5.063 126.246 121.223 -0.067 0.000 2.356 7 L HA 0.891 5.232 4.340 0.001 0.000 0.277 7 L C -1.568 175.327 176.870 0.042 0.000 0.996 7 L CA -0.292 54.543 54.840 -0.008 0.000 0.822 7 L CB 1.912 43.972 42.059 0.001 0.000 1.256 7 L HN 0.416 nan 8.230 nan 0.000 0.413 8 V N 5.765 125.691 119.914 0.020 0.000 2.656 8 V HA 0.479 4.599 4.120 0.001 0.000 0.307 8 V C 0.051 176.169 176.094 0.041 0.000 1.051 8 V CA -0.689 61.629 62.300 0.030 0.000 0.893 8 V CB 1.762 33.578 31.823 -0.011 0.000 0.999 8 V HN 0.683 nan 8.190 nan 0.000 0.426 9 L N 2.136 123.402 121.223 0.072 0.000 2.439 9 L HA 0.431 4.772 4.340 0.001 0.000 0.259 9 L C 1.624 178.518 176.870 0.041 0.000 1.129 9 L CA -0.295 54.584 54.840 0.064 0.000 0.803 9 L CB 1.026 43.151 42.059 0.111 0.000 1.161 9 L HN 0.727 nan 8.230 nan 0.000 0.462 10 E N 0.818 121.044 120.200 0.042 0.000 2.065 10 E HA -0.284 4.066 4.350 0.001 0.000 0.201 10 E C 1.189 177.812 176.600 0.038 0.000 1.016 10 E CA 1.984 58.412 56.400 0.046 0.000 0.818 10 E CB 0.024 29.758 29.700 0.057 0.000 0.749 10 E HN 0.813 nan 8.360 nan 0.000 0.453 11 D N -0.850 119.573 120.400 0.038 0.000 2.403 11 D HA -0.081 4.559 4.640 0.001 0.000 0.227 11 D C 1.184 177.493 176.300 0.015 0.000 0.995 11 D CA 1.082 55.099 54.000 0.028 0.000 0.928 11 D CB -0.131 40.688 40.800 0.032 0.000 0.887 11 D HN 0.366 nan 8.370 nan 0.000 0.529 12 G N -0.676 108.134 108.800 0.015 0.000 2.179 12 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 12 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 12 G C 0.431 175.315 174.900 -0.026 0.000 0.977 12 G CA 0.436 45.535 45.100 -0.001 0.000 0.641 12 G HN 0.504 nan 8.290 nan 0.000 0.533 13 T N 1.341 115.882 114.554 -0.022 0.000 2.916 13 T HA 0.435 4.785 4.350 0.001 0.000 0.303 13 T C 0.348 174.950 174.700 -0.164 0.000 1.025 13 T CA 0.503 62.538 62.100 -0.109 0.000 1.142 13 T CB 1.160 69.984 68.868 -0.074 0.000 0.947 13 T HN 0.437 nan 8.240 nan 0.000 0.544 14 Q N 1.597 121.190 119.800 -0.345 0.000 2.316 14 Q HA 0.521 4.861 4.340 0.001 0.000 0.264 14 Q C -1.276 174.364 176.000 -0.600 0.000 0.987 14 Q CA -0.489 55.113 55.803 -0.334 0.000 0.852 14 Q CB 1.524 30.166 28.738 -0.160 0.000 1.287 14 Q HN 0.574 nan 8.270 nan 0.000 0.448 15 F N 1.641 121.436 119.950 -0.259 0.000 2.507 15 F HA 0.342 4.869 4.527 0.001 0.000 0.328 15 F C -0.038 175.568 175.800 -0.323 0.000 1.136 15 F CA -0.760 57.131 58.000 -0.182 0.000 0.930 15 F CB 1.368 40.295 39.000 -0.122 0.000 1.166 15 F HN 0.412 nan 8.300 nan 0.000 0.436 16 H N 2.131 121.250 119.070 0.082 0.000 2.476 16 H HA 0.705 5.262 4.556 0.001 0.000 0.328 16 H C 0.180 175.532 175.328 0.039 0.000 1.073 16 H CA -0.386 55.687 56.048 0.042 0.000 1.229 16 H CB 1.828 31.590 29.762 0.001 0.000 1.432 16 H HN 0.885 nan 8.280 nan 0.000 0.477 17 G N 2.045 110.906 108.800 0.102 0.000 2.827 17 G HA2 0.281 4.241 3.960 0.001 0.000 0.202 17 G HA3 0.281 4.241 3.960 0.001 0.000 0.202 17 G C -1.071 173.850 174.900 0.036 0.000 1.185 17 G CA -0.785 44.351 45.100 0.060 0.000 0.920 17 G HN 0.510 nan 8.290 nan 0.000 0.550 18 R N -0.174 120.331 120.500 0.010 0.000 2.637 18 R HA 0.710 5.050 4.340 0.001 0.000 0.291 18 R C -0.503 175.792 176.300 -0.008 0.000 0.963 18 R CA -0.357 55.744 56.100 0.002 0.000 0.901 18 R CB 1.782 32.082 30.300 -0.001 0.000 1.160 18 R HN 0.738 nan 8.270 nan 0.000 0.457 19 A N 4.864 127.681 122.820 -0.004 0.000 2.366 19 A HA 0.329 4.650 4.320 0.001 0.000 0.272 19 A C 0.789 178.368 177.584 -0.008 0.000 1.135 19 A CA -0.680 51.352 52.037 -0.008 0.000 0.804 19 A CB -0.118 18.881 19.000 -0.003 0.000 1.064 19 A HN 0.898 nan 8.150 nan 0.000 0.499 20 I N -0.006 120.556 120.570 -0.013 0.000 4.240 20 I HA 0.492 4.663 4.170 0.001 0.000 0.331 20 I C 0.639 176.756 176.117 0.001 0.000 1.381 20 I CA 0.154 61.449 61.300 -0.009 0.000 1.136 20 I CB 0.327 38.314 38.000 -0.022 0.000 1.137 20 I HN 0.546 nan 8.210 nan 0.000 0.411 21 G N 1.098 109.899 108.800 0.001 0.000 3.259 21 G HA2 0.746 4.707 3.960 0.001 0.000 0.178 21 G HA3 0.746 4.707 3.960 0.001 0.000 0.178 21 G C -0.632 174.271 174.900 0.006 0.000 1.129 21 G CA -0.146 44.961 45.100 0.010 0.000 0.816 21 G HN 0.279 nan 8.290 nan 0.000 0.634 22 A N -0.689 122.134 122.820 0.005 0.000 2.386 22 A HA 0.587 4.907 4.320 0.001 0.000 0.246 22 A C 0.523 178.106 177.584 -0.002 0.000 1.089 22 A CA 0.300 52.337 52.037 0.001 0.000 0.790 22 A CB -0.153 18.845 19.000 -0.002 0.000 1.042 22 A HN 0.531 nan 8.150 nan 0.000 0.497 23 T N 0.475 115.028 114.554 -0.002 0.000 2.897 23 T HA 0.602 4.953 4.350 0.001 0.000 0.294 23 T C 0.672 175.370 174.700 -0.002 0.000 1.004 23 T CA 0.942 63.041 62.100 -0.002 0.000 1.106 23 T CB 0.937 69.805 68.868 -0.000 0.000 0.949 23 T HN 1.892 nan 8.240 nan 0.000 0.520 24 G N 1.805 110.603 108.800 -0.003 0.000 2.278 24 G HA2 0.323 4.284 3.960 0.001 0.000 0.265 24 G HA3 0.323 4.284 3.960 0.001 0.000 0.265 24 G C -0.727 174.169 174.900 -0.006 0.000 1.329 24 G CA -0.218 44.881 45.100 -0.002 0.000 1.017 24 G HN 1.159 nan 8.290 nan 0.000 0.472 25 S N -0.949 114.747 115.700 -0.006 0.000 2.634 25 S HA 1.017 5.487 4.470 0.001 0.000 0.296 25 S C -0.306 174.283 174.600 -0.018 0.000 1.104 25 S CA 0.477 58.669 58.200 -0.012 0.000 0.920 25 S CB 2.010 65.206 63.200 -0.007 0.000 1.111 25 S HN 2.555 nan 8.310 nan 0.000 0.493 26 A N 0.948 123.747 122.820 -0.035 0.000 2.517 26 A HA 0.732 5.053 4.320 0.001 0.000 0.297 26 A C -1.144 176.380 177.584 -0.100 0.000 1.050 26 A CA -0.726 51.280 52.037 -0.052 0.000 0.694 26 A CB 1.336 20.307 19.000 -0.049 0.000 1.277 26 A HN 1.519 nan 8.150 nan 0.000 0.400 27 V N 0.154 119.980 119.914 -0.146 0.000 2.789 27 V HA 1.022 5.143 4.120 0.001 0.000 0.311 27 V C 0.417 176.157 176.094 -0.590 0.000 1.073 27 V CA 0.016 62.120 62.300 -0.326 0.000 0.921 27 V CB 1.284 32.938 31.823 -0.281 0.000 1.009 27 V HN 2.121 nan 8.190 nan 0.000 0.426 28 G N 1.817 110.111 108.800 -0.844 0.000 2.322 28 G HA2 0.442 4.403 3.960 0.001 0.000 0.295 28 G HA3 0.442 4.403 3.960 0.001 0.000 0.295 28 G C -1.504 173.101 174.900 -0.491 0.000 1.369 28 G CA -0.676 43.905 45.100 -0.865 0.000 0.821 28 G HN 0.955 nan 8.290 nan 0.000 0.536 29 E N -0.307 119.791 120.200 -0.170 0.000 2.344 29 E HA 0.416 4.767 4.350 0.001 0.000 0.270 29 E C -0.153 176.418 176.600 -0.047 0.000 1.021 29 E CA -0.415 55.977 56.400 -0.013 0.000 0.887 29 E CB 0.979 30.741 29.700 0.103 0.000 0.997 29 E HN 0.309 nan 8.360 nan 0.000 0.429 30 V N 5.891 125.778 119.914 -0.046 0.000 2.465 30 V HA 0.320 4.440 4.120 0.001 0.000 0.279 30 V C 0.052 176.117 176.094 -0.048 0.000 1.045 30 V CA -0.433 61.831 62.300 -0.059 0.000 0.938 30 V CB 1.022 32.804 31.823 -0.068 0.000 0.986 30 V HN 0.591 nan 8.190 nan 0.000 0.467 31 V N 2.974 122.835 119.914 -0.089 0.000 2.962 31 V HA 0.818 4.938 4.120 0.001 0.000 0.313 31 V C -0.855 175.178 176.094 -0.103 0.000 1.099 31 V CA -0.997 61.189 62.300 -0.190 0.000 0.971 31 V CB 1.918 33.473 31.823 -0.447 0.000 1.028 31 V HN 0.729 nan 8.190 nan 0.000 0.430 32 F N 1.334 121.178 119.950 -0.177 0.000 2.508 32 F HA 0.798 5.325 4.527 0.001 0.000 0.325 32 F C -0.579 175.212 175.800 -0.015 0.000 1.090 32 F CA -0.850 57.081 58.000 -0.115 0.000 0.945 32 F CB 1.713 40.641 39.000 -0.121 0.000 1.156 32 F HN 0.688 nan 8.300 nan 0.000 0.463 33 N N 1.294 120.112 118.700 0.197 0.000 2.296 33 N HA 0.201 4.942 4.740 0.001 0.000 0.294 33 N C 0.169 175.838 175.510 0.266 0.000 1.033 33 N CA -0.111 53.059 53.050 0.202 0.000 0.839 33 N CB 2.237 40.813 38.487 0.149 0.000 1.395 33 N HN 0.925 nan 8.380 nan 0.000 0.479 34 T N -0.986 113.740 114.554 0.288 0.000 3.129 34 T HA 0.126 4.476 4.350 0.001 0.000 0.251 34 T C 0.216 175.036 174.700 0.199 0.000 1.117 34 T CA -0.149 62.105 62.100 0.257 0.000 1.034 34 T CB -0.319 68.713 68.868 0.275 0.000 0.968 34 T HN 0.298 nan 8.240 nan 0.000 0.526 35 S N 2.334 118.141 115.700 0.178 0.000 2.555 35 S HA 0.193 4.663 4.470 0.001 0.000 0.293 35 S C 1.208 175.883 174.600 0.126 0.000 1.248 35 S CA -0.245 58.037 58.200 0.137 0.000 1.096 35 S CB 0.244 63.514 63.200 0.118 0.000 0.881 35 S HN 0.441 nan 8.310 nan 0.000 0.498 36 M N 2.076 121.715 119.600 0.065 0.000 2.374 36 M HA -0.044 4.436 4.480 0.001 0.000 0.264 36 M C 0.915 177.176 176.300 -0.065 0.000 1.067 36 M CA 0.722 55.992 55.300 -0.050 0.000 1.103 36 M CB -0.454 32.022 32.600 -0.207 0.000 1.402 36 M HN 0.705 nan 8.290 nan 0.000 0.444 37 T N -3.755 110.796 114.554 -0.006 0.000 2.887 37 T HA 0.679 5.029 4.350 0.001 0.000 0.292 37 T C 0.641 175.327 174.700 -0.023 0.000 1.087 37 T CA -0.170 61.922 62.100 -0.013 0.000 1.009 37 T CB 1.937 70.767 68.868 -0.062 0.000 1.203 37 T HN 0.289 nan 8.240 nan 0.000 0.518 38 G N 0.208 108.921 108.800 -0.146 0.000 2.141 38 G HA2 -0.313 3.647 3.960 0.001 0.000 0.231 38 G HA3 -0.313 3.647 3.960 0.001 0.000 0.231 38 G C 0.494 175.294 174.900 -0.167 0.000 0.984 38 G CA 0.710 45.706 45.100 -0.173 0.000 0.660 38 G HN 1.259 nan 8.290 nan 0.000 0.525 39 Y N -0.887 119.385 120.300 -0.047 0.000 2.165 39 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 39 Y C 2.489 178.338 175.900 -0.085 0.000 1.155 39 Y CA 2.028 60.093 58.100 -0.058 0.000 1.164 39 Y CB -0.702 37.731 38.460 -0.046 0.000 0.978 39 Y HN 0.435 nan 8.280 nan 0.000 0.513 40 Q N 0.662 120.241 119.800 -0.369 0.000 2.084 40 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 40 Q C 1.744 177.681 176.000 -0.105 0.000 0.978 40 Q CA 2.059 57.733 55.803 -0.215 0.000 0.844 40 Q CB -0.012 28.485 28.738 -0.403 0.000 0.898 40 Q HN 0.664 nan 8.270 nan 0.000 0.426 41 E N 0.434 120.556 120.200 -0.131 0.000 2.077 41 E HA -0.161 4.190 4.350 0.001 0.000 0.193 41 E C 1.823 178.445 176.600 0.037 0.000 0.989 41 E CA 1.318 57.691 56.400 -0.044 0.000 0.800 41 E CB -0.090 29.571 29.700 -0.064 0.000 0.746 41 E HN 0.398 nan 8.360 nan 0.000 0.452 42 I N 0.301 120.890 120.570 0.031 0.000 2.202 42 I HA -0.247 3.924 4.170 0.001 0.000 0.242 42 I C 1.995 178.134 176.117 0.036 0.000 1.091 42 I CA 0.938 62.281 61.300 0.072 0.000 1.368 42 I CB -0.087 37.899 38.000 -0.023 0.000 1.058 42 I HN 0.087 nan 8.210 nan 0.000 0.410 43 L N 0.052 121.280 121.223 0.008 0.000 2.191 43 L HA -0.179 4.162 4.340 0.001 0.000 0.212 43 L C 2.241 179.194 176.870 0.138 0.000 1.103 43 L CA 1.678 56.538 54.840 0.034 0.000 0.769 43 L CB -0.832 41.265 42.059 0.063 0.000 0.908 43 L HN 0.430 nan 8.230 nan 0.000 0.438 44 T N -5.050 109.601 114.554 0.161 0.000 3.122 44 T HA 0.023 4.373 4.350 0.001 0.000 0.250 44 T C 0.460 175.353 174.700 0.321 0.000 1.067 44 T CA -0.430 61.809 62.100 0.232 0.000 0.966 44 T CB -0.253 68.720 68.868 0.175 0.000 1.002 44 T HN 0.010 nan 8.240 nan 0.000 0.542 45 D N 2.802 123.379 120.400 0.296 0.000 2.325 45 D HA 0.226 4.866 4.640 0.001 0.000 0.251 45 D C -1.680 174.723 176.300 0.172 0.000 1.196 45 D CA -2.610 51.527 54.000 0.229 0.000 0.866 45 D CB 1.762 42.729 40.800 0.279 0.000 1.101 45 D HN 0.015 nan 8.370 nan 0.000 0.476 46 P HA -0.092 nan 4.420 nan 0.000 0.221 46 P C 0.889 178.105 177.300 -0.140 0.000 1.145 46 P CA 0.745 63.539 63.100 -0.509 0.000 0.795 46 P CB 0.187 31.515 31.700 -0.620 0.000 0.775 47 S N -2.156 113.491 115.700 -0.088 0.000 2.507 47 S HA -0.109 4.361 4.470 0.001 0.000 0.235 47 S C 0.902 175.412 174.600 -0.150 0.000 0.988 47 S CA 0.814 58.942 58.200 -0.119 0.000 0.944 47 S CB -0.986 62.112 63.200 -0.169 0.000 0.762 47 S HN 0.254 nan 8.310 nan 0.000 0.526 48 Y N 1.738 122.101 120.300 0.104 0.000 2.493 48 Y HA 0.372 4.922 4.550 0.001 0.000 0.275 48 Y C 1.174 177.154 175.900 0.133 0.000 1.183 48 Y CA -0.841 57.328 58.100 0.116 0.000 1.258 48 Y CB -0.295 38.228 38.460 0.105 0.000 1.108 48 Y HN 0.068 nan 8.280 nan 0.000 0.521 49 S N 1.091 116.943 115.700 0.254 0.000 2.552 49 S HA 0.071 4.542 4.470 0.001 0.000 0.289 49 S C 0.750 175.470 174.600 0.201 0.000 1.304 49 S CA -0.075 58.270 58.200 0.241 0.000 1.063 49 S CB 0.145 63.469 63.200 0.207 0.000 0.848 49 S HN 0.557 nan 8.310 nan 0.000 0.499 50 R N 0.664 121.274 120.500 0.183 0.000 3.884 50 R HA -0.158 4.182 4.340 0.001 0.000 0.464 50 R C -0.238 176.139 176.300 0.129 0.000 0.963 50 R CA 1.361 57.568 56.100 0.178 0.000 1.408 50 R CB -2.332 28.120 30.300 0.253 0.000 2.054 50 R HN 0.802 nan 8.270 nan 0.000 0.522 51 Q N 0.321 120.205 119.800 0.140 0.000 2.214 51 Q HA 0.629 4.970 4.340 0.001 0.000 0.251 51 Q C 0.047 176.068 176.000 0.035 0.000 0.936 51 Q CA -0.658 55.204 55.803 0.098 0.000 0.894 51 Q CB 1.396 30.241 28.738 0.178 0.000 1.252 51 Q HN 0.125 nan 8.270 nan 0.000 0.448 52 I N 2.103 122.652 120.570 -0.034 0.000 2.307 52 I HA 0.176 4.347 4.170 0.001 0.000 0.289 52 I C -0.744 175.320 176.117 -0.088 0.000 1.021 52 I CA -0.646 60.610 61.300 -0.074 0.000 1.224 52 I CB 1.236 39.172 38.000 -0.107 0.000 1.376 52 I HN 0.262 nan 8.210 nan 0.000 0.470 53 V N 5.776 125.620 119.914 -0.117 0.000 2.432 53 V HA 0.292 4.413 4.120 0.001 0.000 0.275 53 V C 0.335 176.346 176.094 -0.139 0.000 1.043 53 V CA -0.252 61.945 62.300 -0.172 0.000 0.925 53 V CB 1.196 32.831 31.823 -0.314 0.000 0.985 53 V HN 0.678 nan 8.190 nan 0.000 0.466 54 T N 6.770 121.258 114.554 -0.110 0.000 2.797 54 T HA 0.655 5.005 4.350 0.001 0.000 0.279 54 T C -0.370 174.307 174.700 -0.039 0.000 0.991 54 T CA -0.388 61.656 62.100 -0.094 0.000 0.979 54 T CB 1.123 69.929 68.868 -0.103 0.000 0.943 54 T HN 0.352 nan 8.240 nan 0.000 0.444 55 L N 2.842 124.035 121.223 -0.049 0.000 2.307 55 L HA 0.368 4.709 4.340 0.001 0.000 0.284 55 L C 1.964 178.830 176.870 -0.007 0.000 1.023 55 L CA -0.818 54.026 54.840 0.007 0.000 0.810 55 L CB 1.739 43.804 42.059 0.011 0.000 1.231 55 L HN 0.861 nan 8.230 nan 0.000 0.423 56 T N -0.675 113.908 114.554 0.049 0.000 2.857 56 T HA -0.177 4.174 4.350 0.001 0.000 0.266 56 T C 0.672 175.362 174.700 -0.017 0.000 1.048 56 T CA 0.618 62.717 62.100 -0.002 0.000 1.139 56 T CB -0.255 68.635 68.868 0.037 0.000 0.874 56 T HN 0.349 nan 8.240 nan 0.000 0.455 57 Y N 5.084 125.379 120.300 -0.009 0.000 2.605 57 Y HA 0.231 4.781 4.550 0.001 0.000 0.336 57 Y C -1.500 174.366 175.900 -0.056 0.000 1.111 57 Y CA -2.848 55.247 58.100 -0.008 0.000 1.422 57 Y CB 0.834 39.316 38.460 0.038 0.000 1.193 57 Y HN 0.010 nan 8.280 nan 0.000 0.526 58 P HA -0.202 nan 4.420 nan 0.000 0.215 58 P C -0.277 176.588 177.300 -0.724 0.000 1.153 58 P CA 1.641 64.270 63.100 -0.785 0.000 0.853 58 P CB 0.124 31.366 31.700 -0.762 0.000 0.788 59 H N 0.184 118.853 119.070 -0.667 0.000 2.705 59 H HA 0.256 4.812 4.556 0.001 0.000 0.291 59 H C 0.060 175.399 175.328 0.018 0.000 1.085 59 H CA -0.228 55.727 56.048 -0.155 0.000 1.357 59 H CB 0.536 30.328 29.762 0.051 0.000 1.419 59 H HN 0.029 nan 8.280 nan 0.000 0.462 60 I N 1.865 122.412 120.570 -0.038 0.000 2.439 60 I HA 0.225 4.395 4.170 0.001 0.000 0.283 60 I C 1.141 176.959 176.117 -0.498 0.000 1.023 60 I CA -0.210 60.917 61.300 -0.289 0.000 1.100 60 I CB 1.261 39.075 38.000 -0.309 0.000 1.238 60 I HN 0.914 nan 8.210 nan 0.000 0.445 61 G N 5.111 113.454 108.800 -0.762 0.000 2.227 61 G HA2 -0.224 3.736 3.960 0.001 0.000 0.168 61 G HA3 -0.224 3.736 3.960 0.001 0.000 0.168 61 G C 0.769 175.662 174.900 -0.013 0.000 1.006 61 G CA -0.310 44.529 45.100 -0.435 0.000 0.684 61 G HN 0.446 nan 8.290 nan 0.000 0.489 62 N N 0.412 119.151 118.700 0.065 0.000 2.184 62 N HA -0.109 4.631 4.740 0.001 0.000 0.190 62 N C 2.202 177.781 175.510 0.114 0.000 1.011 62 N CA 2.150 55.259 53.050 0.099 0.000 0.867 62 N CB -0.141 38.420 38.487 0.122 0.000 0.993 62 N HN 1.150 nan 8.380 nan 0.000 0.433 63 V N -4.112 115.922 119.914 0.200 0.000 3.214 63 V HA 0.576 4.696 4.120 0.001 0.000 0.330 63 V C 1.105 177.239 176.094 0.067 0.000 1.403 63 V CA 0.023 62.379 62.300 0.094 0.000 1.143 63 V CB -0.203 31.630 31.823 0.016 0.000 1.098 63 V HN 0.287 nan 8.190 nan 0.000 0.463 64 G N 1.759 110.635 108.800 0.127 0.000 2.574 64 G HA2 -0.139 3.822 3.960 0.001 0.000 0.282 64 G HA3 -0.139 3.822 3.960 0.001 0.000 0.282 64 G C 0.175 175.077 174.900 0.003 0.000 1.257 64 G CA 1.141 46.276 45.100 0.059 0.000 0.956 64 G HN 1.923 nan 8.290 nan 0.000 0.560 65 T N -2.416 112.074 114.554 -0.107 0.000 2.816 65 T HA 0.708 5.058 4.350 0.001 0.000 0.299 65 T C -0.737 173.860 174.700 -0.171 0.000 1.230 65 T CA 0.169 62.118 62.100 -0.252 0.000 1.007 65 T CB 2.128 70.665 68.868 -0.551 0.000 1.289 65 T HN 2.427 nan 8.240 nan 0.000 0.508 66 N N -1.285 117.309 118.700 -0.177 0.000 2.745 66 N HA 0.340 5.081 4.740 0.001 0.000 0.256 66 N C -0.459 175.024 175.510 -0.045 0.000 1.268 66 N CA -0.780 52.218 53.050 -0.086 0.000 0.887 66 N CB 0.776 39.193 38.487 -0.118 0.000 1.575 66 N HN 0.369 nan 8.380 nan 0.000 0.496 67 D N 0.619 121.035 120.400 0.027 0.000 2.149 67 D HA -0.153 4.487 4.640 0.001 0.000 0.198 67 D C 1.794 178.115 176.300 0.034 0.000 0.990 67 D CA 2.054 56.092 54.000 0.063 0.000 0.839 67 D CB -0.538 40.314 40.800 0.087 0.000 0.948 67 D HN 0.719 nan 8.370 nan 0.000 0.460 68 A N 0.823 123.643 122.820 0.001 0.000 2.070 68 A HA -0.152 4.168 4.320 0.001 0.000 0.220 68 A C 1.224 178.737 177.584 -0.118 0.000 1.159 68 A CA 1.274 53.297 52.037 -0.023 0.000 0.656 68 A CB -0.128 18.847 19.000 -0.042 0.000 0.800 68 A HN 0.017 nan 8.150 nan 0.000 0.453 69 D N 0.417 120.722 120.400 -0.157 0.000 2.325 69 D HA 0.092 4.733 4.640 0.001 0.000 0.225 69 D C -0.107 176.137 176.300 -0.094 0.000 1.096 69 D CA 0.122 54.008 54.000 -0.191 0.000 0.844 69 D CB 0.031 40.656 40.800 -0.291 0.000 0.925 69 D HN 0.561 nan 8.370 nan 0.000 0.513 70 E N 1.058 121.254 120.200 -0.007 0.000 2.194 70 E HA 0.073 4.424 4.350 0.001 0.000 0.284 70 E C 0.663 177.314 176.600 0.085 0.000 1.035 70 E CA -0.124 56.316 56.400 0.067 0.000 0.836 70 E CB 1.256 31.035 29.700 0.132 0.000 1.070 70 E HN -0.027 nan 8.360 nan 0.000 0.401 71 E N 1.206 121.462 120.200 0.093 0.000 2.489 71 E HA 0.014 4.364 4.350 0.001 0.000 0.193 71 E C 0.170 176.843 176.600 0.121 0.000 1.057 71 E CA 0.204 56.660 56.400 0.094 0.000 0.866 71 E CB 0.383 30.128 29.700 0.076 0.000 0.916 71 E HN 0.501 nan 8.360 nan 0.000 0.500 72 S N -1.946 113.857 115.700 0.172 0.000 2.655 72 S HA 0.148 4.619 4.470 0.001 0.000 0.266 72 S C 0.649 175.383 174.600 0.224 0.000 1.149 72 S CA -0.125 58.200 58.200 0.208 0.000 0.818 72 S CB 0.836 64.208 63.200 0.286 0.000 1.130 72 S HN -0.080 nan 8.310 nan 0.000 0.476 73 S N 0.145 115.981 115.700 0.226 0.000 2.555 73 S HA 0.163 4.633 4.470 0.001 0.000 0.230 73 S C 0.602 175.295 174.600 0.155 0.000 0.978 73 S CA 0.712 59.017 58.200 0.174 0.000 0.934 73 S CB -0.986 62.296 63.200 0.137 0.000 0.766 73 S HN 1.048 nan 8.310 nan 0.000 0.533 74 Q N -1.165 118.727 119.800 0.153 0.000 2.687 74 Q HA 0.563 4.903 4.340 0.001 0.000 0.295 74 Q C -1.730 174.233 176.000 -0.062 0.000 0.920 74 Q CA -1.136 54.701 55.803 0.057 0.000 0.766 74 Q CB 1.233 29.919 28.738 -0.087 0.000 1.467 74 Q HN -0.041 nan 8.270 nan 0.000 0.415 75 V N 2.452 122.344 119.914 -0.036 0.000 2.521 75 V HA 0.050 4.170 4.120 0.001 0.000 0.286 75 V C 0.596 176.577 176.094 -0.187 0.000 1.034 75 V CA 0.191 62.447 62.300 -0.074 0.000 1.045 75 V CB 0.420 32.174 31.823 -0.115 0.000 0.974 75 V HN 0.769 nan 8.190 nan 0.000 0.480 76 H N 2.778 121.916 119.070 0.114 0.000 2.639 76 H HA 0.309 4.865 4.556 0.001 0.000 0.267 76 H C 1.252 176.659 175.328 0.131 0.000 0.958 76 H CA 0.637 56.764 56.048 0.131 0.000 1.221 76 H CB 0.628 30.483 29.762 0.155 0.000 1.446 76 H HN 0.697 nan 8.280 nan 0.000 0.512 77 A N 1.342 124.270 122.820 0.180 0.000 2.483 77 A HA -0.018 4.302 4.320 0.001 0.000 0.238 77 A C 1.441 179.065 177.584 0.066 0.000 1.070 77 A CA -0.039 52.065 52.037 0.112 0.000 0.770 77 A CB 0.629 19.631 19.000 0.003 0.000 1.008 77 A HN 0.209 nan 8.150 nan 0.000 0.497 78 Q N 0.626 120.457 119.800 0.052 0.000 2.187 78 Q HA 0.255 4.596 4.340 0.001 0.000 0.199 78 Q C 0.711 176.703 176.000 -0.012 0.000 0.957 78 Q CA 1.620 57.436 55.803 0.022 0.000 0.857 78 Q CB 0.121 28.863 28.738 0.007 0.000 0.929 78 Q HN 1.094 nan 8.270 nan 0.000 0.453 79 G N -1.019 107.764 108.800 -0.029 0.000 2.623 79 G HA2 0.482 4.442 3.960 0.001 0.000 0.290 79 G HA3 0.482 4.442 3.960 0.001 0.000 0.290 79 G C -2.334 172.530 174.900 -0.060 0.000 1.437 79 G CA -0.624 44.450 45.100 -0.044 0.000 0.798 79 G HN 0.097 nan 8.290 nan 0.000 0.488 80 L N 0.367 121.553 121.223 -0.063 0.000 2.386 80 L HA 0.851 5.192 4.340 0.001 0.000 0.271 80 L C -1.021 175.793 176.870 -0.093 0.000 0.993 80 L CA -0.813 53.979 54.840 -0.080 0.000 0.819 80 L CB 2.312 44.334 42.059 -0.063 0.000 1.294 80 L HN 0.425 nan 8.230 nan 0.000 0.414 81 V N 6.408 126.254 119.914 -0.115 0.000 2.443 81 V HA 0.581 4.702 4.120 0.001 0.000 0.293 81 V C -0.130 175.880 176.094 -0.140 0.000 1.021 81 V CA -0.385 61.834 62.300 -0.136 0.000 0.848 81 V CB 1.271 32.988 31.823 -0.177 0.000 0.998 81 V HN 0.779 nan 8.190 nan 0.000 0.424 82 I N 1.713 122.201 120.570 -0.137 0.000 3.174 82 I HA 0.738 4.909 4.170 0.001 0.000 0.313 82 I C 0.718 176.741 176.117 -0.156 0.000 1.155 82 I CA -1.034 60.178 61.300 -0.147 0.000 0.977 82 I CB 2.420 40.333 38.000 -0.146 0.000 1.248 82 I HN 0.412 nan 8.210 nan 0.000 0.453 83 R N 1.661 122.047 120.500 -0.189 0.000 2.090 83 R HA 0.221 4.561 4.340 0.001 0.000 0.219 83 R C -0.473 175.710 176.300 -0.196 0.000 1.100 83 R CA 1.508 57.490 56.100 -0.198 0.000 0.991 83 R CB -0.114 30.032 30.300 -0.256 0.000 0.893 83 R HN 0.897 nan 8.270 nan 0.000 0.443 84 D N -0.889 119.370 120.400 -0.234 0.000 2.970 84 D HA 0.223 4.863 4.640 0.001 0.000 0.230 84 D C -1.937 174.304 176.300 -0.100 0.000 1.276 84 D CA -0.592 53.298 54.000 -0.183 0.000 0.910 84 D CB 1.211 41.832 40.800 -0.299 0.000 1.590 84 D HN 0.043 nan 8.370 nan 0.000 0.551 85 L N 5.507 126.699 121.223 -0.051 0.000 2.255 85 L HA 0.582 4.922 4.340 0.001 0.000 0.289 85 L C -2.233 174.648 176.870 0.017 0.000 1.046 85 L CA -1.503 53.317 54.840 -0.033 0.000 0.816 85 L CB 0.738 42.770 42.059 -0.046 0.000 1.197 85 L HN 0.289 nan 8.230 nan 0.000 0.427 86 P HA -0.015 nan 4.420 nan 0.000 0.269 86 P C 0.773 178.083 177.300 0.017 0.000 1.209 86 P CA -0.413 62.716 63.100 0.048 0.000 0.776 86 P CB 0.857 32.573 31.700 0.026 0.000 0.876 87 L N 2.035 123.266 121.223 0.014 0.000 2.043 87 L HA -0.069 4.272 4.340 0.001 0.000 0.212 87 L C 1.396 178.272 176.870 0.009 0.000 1.075 87 L CA 1.757 56.603 54.840 0.010 0.000 0.752 87 L CB -1.128 40.935 42.059 0.007 0.000 0.891 87 L HN 0.538 nan 8.230 nan 0.000 0.432 88 I N -5.063 115.511 120.570 0.007 0.000 2.865 88 I HA 0.721 4.892 4.170 0.001 0.000 0.302 88 I C -0.438 175.687 176.117 0.014 0.000 1.140 88 I CA -1.163 60.144 61.300 0.011 0.000 1.021 88 I CB 1.944 39.951 38.000 0.012 0.000 1.233 88 I HN -0.205 nan 8.210 nan 0.000 0.427 89 A N 2.658 125.491 122.820 0.021 0.000 2.327 89 A HA 0.687 5.008 4.320 0.001 0.000 0.283 89 A C 0.042 177.644 177.584 0.030 0.000 1.127 89 A CA -0.357 51.699 52.037 0.030 0.000 0.810 89 A CB 0.858 19.877 19.000 0.032 0.000 1.066 89 A HN 0.757 nan 8.150 nan 0.000 0.492 90 S N 2.551 118.271 115.700 0.035 0.000 2.279 90 S HA 0.411 4.881 4.470 0.001 0.000 0.176 90 S C -1.013 173.621 174.600 0.056 0.000 1.554 90 S CA -0.694 57.531 58.200 0.041 0.000 1.242 90 S CB -0.481 62.739 63.200 0.035 0.000 1.163 90 S HN 0.833 nan 8.310 nan 0.000 0.449 91 N N 2.420 121.152 118.700 0.053 0.000 2.431 91 N HA 0.162 4.902 4.740 0.001 0.000 0.275 91 N C 0.564 176.099 175.510 0.043 0.000 1.091 91 N CA -0.605 52.482 53.050 0.063 0.000 0.922 91 N CB 0.974 39.447 38.487 -0.023 0.000 1.666 91 N HN 0.416 nan 8.380 nan 0.000 0.484 92 F N 2.919 122.886 119.950 0.029 0.000 2.307 92 F HA 0.045 4.573 4.527 0.001 0.000 0.301 92 F C 1.578 177.404 175.800 0.043 0.000 1.076 92 F CA 0.682 58.704 58.000 0.037 0.000 1.383 92 F CB -0.011 39.014 39.000 0.042 0.000 1.055 92 F HN 0.333 nan 8.300 nan 0.000 0.526 93 R N 0.522 120.512 120.500 -0.849 0.000 2.240 93 R HA -0.007 4.333 4.340 0.001 0.000 0.203 93 R C 0.439 176.579 176.300 -0.266 0.000 1.011 93 R CA 0.274 55.995 56.100 -0.631 0.000 1.007 93 R CB -0.637 29.238 30.300 -0.709 0.000 0.911 93 R HN 0.250 nan 8.270 nan 0.000 0.468 94 N N 1.324 119.914 118.700 -0.183 0.000 2.356 94 N HA -0.090 4.651 4.740 0.001 0.000 0.252 94 N C 0.604 176.085 175.510 -0.048 0.000 1.241 94 N CA 0.828 53.821 53.050 -0.094 0.000 0.861 94 N CB 0.908 39.369 38.487 -0.042 0.000 1.075 94 N HN 0.110 nan 8.380 nan 0.000 0.461 95 T N -0.361 114.176 114.554 -0.028 0.000 2.986 95 T HA 0.266 4.616 4.350 0.001 0.000 0.264 95 T C 0.074 174.798 174.700 0.039 0.000 0.964 95 T CA -0.418 61.688 62.100 0.011 0.000 0.895 95 T CB -0.025 68.855 68.868 0.019 0.000 1.163 95 T HN 0.602 nan 8.240 nan 0.000 0.517 96 E N 1.894 122.117 120.200 0.038 0.000 2.451 96 E HA 0.212 4.562 4.350 0.001 0.000 0.295 96 E C -1.695 174.941 176.600 0.061 0.000 0.966 96 E CA -0.764 55.681 56.400 0.075 0.000 0.808 96 E CB 1.449 31.239 29.700 0.151 0.000 1.242 96 E HN 0.387 nan 8.360 nan 0.000 0.412 97 D N 4.079 124.518 120.400 0.065 0.000 2.382 97 D HA -0.053 4.588 4.640 0.001 0.000 0.240 97 D C 1.219 177.565 176.300 0.076 0.000 1.146 97 D CA -0.453 53.578 54.000 0.053 0.000 0.897 97 D CB 1.372 42.197 40.800 0.043 0.000 1.197 97 D HN 0.417 nan 8.370 nan 0.000 0.432 98 L N 2.709 123.958 121.223 0.044 0.000 2.021 98 L HA -0.246 4.094 4.340 0.001 0.000 0.215 98 L C 2.457 179.392 176.870 0.109 0.000 1.074 98 L CA 2.160 57.029 54.840 0.049 0.000 0.760 98 L CB -1.377 40.645 42.059 -0.062 0.000 0.889 98 L HN 0.669 nan 8.230 nan 0.000 0.433 99 S N -1.263 114.475 115.700 0.063 0.000 2.359 99 S HA -0.188 4.282 4.470 0.001 0.000 0.224 99 S C 2.021 176.676 174.600 0.092 0.000 1.035 99 S CA 1.671 59.908 58.200 0.061 0.000 1.018 99 S CB -0.397 62.822 63.200 0.031 0.000 0.876 99 S HN 0.727 nan 8.310 nan 0.000 0.448 100 S N -0.030 115.731 115.700 0.102 0.000 2.399 100 S HA -0.093 4.377 4.470 0.001 0.000 0.231 100 S C 1.542 176.234 174.600 0.153 0.000 1.022 100 S CA 1.237 59.500 58.200 0.104 0.000 0.983 100 S CB -0.664 62.590 63.200 0.090 0.000 0.803 100 S HN 0.715 nan 8.310 nan 0.000 0.480 101 Y N 2.489 122.827 120.300 0.063 0.000 2.114 101 Y HA -0.081 4.469 4.550 0.001 0.000 0.284 101 Y C 1.976 177.951 175.900 0.125 0.000 1.143 101 Y CA 1.262 59.424 58.100 0.104 0.000 1.135 101 Y CB -0.532 37.961 38.460 0.054 0.000 0.980 101 Y HN 0.104 nan 8.280 nan 0.000 0.499 102 L N 0.193 121.546 121.223 0.218 0.000 2.013 102 L HA -0.308 4.032 4.340 0.001 0.000 0.212 102 L C 2.470 179.368 176.870 0.047 0.000 1.073 102 L CA 1.969 56.866 54.840 0.096 0.000 0.753 102 L CB -0.625 41.487 42.059 0.088 0.000 0.890 102 L HN 0.189 nan 8.230 nan 0.000 0.432 103 K N -0.261 120.169 120.400 0.050 0.000 2.009 103 K HA -0.258 4.063 4.320 0.001 0.000 0.210 103 K C 2.213 178.811 176.600 -0.002 0.000 1.049 103 K CA 1.702 58.002 56.287 0.022 0.000 0.929 103 K CB -0.342 32.172 32.500 0.024 0.000 0.714 103 K HN 0.205 nan 8.250 nan 0.000 0.440 104 R N 0.724 121.221 120.500 -0.004 0.000 2.133 104 R HA -0.210 4.130 4.340 0.001 0.000 0.247 104 R C 1.568 177.761 176.300 -0.178 0.000 1.151 104 R CA 1.757 57.814 56.100 -0.071 0.000 0.971 104 R CB -0.240 30.026 30.300 -0.057 0.000 0.866 104 R HN 0.462 nan 8.270 nan 0.000 0.447 105 H N -0.197 118.738 119.070 -0.225 0.000 2.539 105 H HA 0.110 4.666 4.556 0.001 0.000 0.269 105 H C 0.034 175.285 175.328 -0.130 0.000 0.980 105 H CA 0.192 56.108 56.048 -0.221 0.000 1.152 105 H CB 0.318 29.884 29.762 -0.326 0.000 1.407 105 H HN 0.331 nan 8.280 nan 0.000 0.564 106 N N 0.861 119.559 118.700 -0.003 0.000 2.780 106 N HA -0.154 4.587 4.740 0.001 0.000 0.248 106 N C -0.705 174.809 175.510 0.005 0.000 1.102 106 N CA 0.417 53.462 53.050 -0.008 0.000 0.697 106 N CB -1.179 37.293 38.487 -0.025 0.000 1.028 106 N HN 0.259 nan 8.380 nan 0.000 0.554 107 I N 0.742 121.321 120.570 0.016 0.000 2.385 107 I HA 0.281 4.451 4.170 0.001 0.000 0.294 107 I C 1.133 177.251 176.117 0.001 0.000 0.988 107 I CA -0.689 60.617 61.300 0.009 0.000 1.265 107 I CB 1.448 39.456 38.000 0.013 0.000 1.388 107 I HN -0.259 nan 8.210 nan 0.000 0.480 108 V N 5.622 125.532 119.914 -0.008 0.000 2.488 108 V HA 0.606 4.726 4.120 0.001 0.000 0.277 108 V C 0.509 176.589 176.094 -0.024 0.000 1.046 108 V CA -0.195 62.096 62.300 -0.015 0.000 0.986 108 V CB 1.005 32.817 31.823 -0.020 0.000 0.989 108 V HN 0.949 nan 8.190 nan 0.000 0.475 109 A N 5.991 128.796 122.820 -0.024 0.000 2.539 109 A HA 0.903 5.224 4.320 0.001 0.000 0.296 109 A C -1.153 176.407 177.584 -0.039 0.000 1.073 109 A CA -0.559 51.456 52.037 -0.036 0.000 0.700 109 A CB 1.663 20.647 19.000 -0.028 0.000 1.296 109 A HN 0.840 nan 8.150 nan 0.000 0.405 110 I N 0.708 121.245 120.570 -0.055 0.000 2.647 110 I HA 0.801 4.972 4.170 0.001 0.000 0.295 110 I C -0.152 175.926 176.117 -0.065 0.000 1.078 110 I CA -0.559 60.710 61.300 -0.051 0.000 1.048 110 I CB 1.923 39.891 38.000 -0.054 0.000 1.239 110 I HN 0.984 nan 8.210 nan 0.000 0.421 111 A N 3.955 126.743 122.820 -0.053 0.000 2.387 111 A HA 0.665 4.985 4.320 0.001 0.000 0.298 111 A C -0.619 176.936 177.584 -0.049 0.000 1.165 111 A CA -0.202 51.795 52.037 -0.065 0.000 0.814 111 A CB 0.804 19.768 19.000 -0.061 0.000 1.357 111 A HN 0.854 nan 8.150 nan 0.000 0.443 112 D N -1.347 119.016 120.400 -0.061 0.000 2.835 112 D HA -0.165 4.476 4.640 0.001 0.000 0.230 112 D C -0.245 176.045 176.300 -0.018 0.000 1.130 112 D CA 1.640 55.613 54.000 -0.044 0.000 0.738 112 D CB -1.998 38.788 40.800 -0.024 0.000 1.090 112 D HN 0.836 nan 8.370 nan 0.000 0.433 113 I N -3.472 117.080 120.570 -0.030 0.000 2.846 113 I HA 0.486 4.656 4.170 0.001 0.000 0.307 113 I C 0.266 176.382 176.117 -0.001 0.000 1.053 113 I CA -0.946 60.372 61.300 0.030 0.000 1.050 113 I CB 1.379 39.410 38.000 0.052 0.000 1.239 113 I HN -0.302 nan 8.210 nan 0.000 0.439 114 D N 2.854 123.306 120.400 0.087 0.000 2.541 114 D HA 0.017 4.657 4.640 0.001 0.000 0.231 114 D C 1.307 177.583 176.300 -0.040 0.000 1.163 114 D CA 0.520 54.546 54.000 0.042 0.000 1.077 114 D CB 0.281 41.144 40.800 0.106 0.000 1.110 114 D HN 0.817 nan 8.370 nan 0.000 0.499 115 T N 0.191 114.661 114.554 -0.140 0.000 2.897 115 T HA -0.215 4.136 4.350 0.001 0.000 0.271 115 T C 1.831 176.409 174.700 -0.203 0.000 1.084 115 T CA 0.747 62.718 62.100 -0.215 0.000 1.123 115 T CB 0.072 68.820 68.868 -0.200 0.000 0.865 115 T HN 0.322 nan 8.240 nan 0.000 0.496 116 R N 1.366 121.775 120.500 -0.151 0.000 2.075 116 R HA 0.066 4.406 4.340 0.001 0.000 0.226 116 R C 2.590 178.808 176.300 -0.138 0.000 1.114 116 R CA 1.171 57.175 56.100 -0.160 0.000 0.972 116 R CB -0.201 30.024 30.300 -0.125 0.000 0.869 116 R HN 0.473 nan 8.270 nan 0.000 0.437 117 K N 0.505 120.874 120.400 -0.052 0.000 2.026 117 K HA -0.177 4.143 4.320 0.001 0.000 0.208 117 K C 2.080 178.698 176.600 0.031 0.000 1.048 117 K CA 1.465 57.766 56.287 0.023 0.000 0.929 117 K CB -0.228 32.358 32.500 0.143 0.000 0.713 117 K HN 0.172 nan 8.250 nan 0.000 0.439 118 L N 1.532 122.735 121.223 -0.034 0.000 2.012 118 L HA -0.162 4.178 4.340 0.001 0.000 0.210 118 L C 2.036 178.777 176.870 -0.216 0.000 1.073 118 L CA 2.140 56.856 54.840 -0.206 0.000 0.748 118 L CB -0.998 40.664 42.059 -0.662 0.000 0.891 118 L HN 0.208 nan 8.230 nan 0.000 0.431 119 T N -0.244 114.118 114.554 -0.320 0.000 2.746 119 T HA -0.130 4.220 4.350 0.001 0.000 0.267 119 T C 1.990 176.366 174.700 -0.539 0.000 1.039 119 T CA 1.310 63.063 62.100 -0.577 0.000 1.142 119 T CB -0.177 68.242 68.868 -0.749 0.000 0.866 119 T HN 0.344 nan 8.240 nan 0.000 0.444 120 R N 0.370 120.668 120.500 -0.335 0.000 2.120 120 R HA 0.003 4.343 4.340 0.001 0.000 0.234 120 R C 2.352 178.557 176.300 -0.158 0.000 1.123 120 R CA 0.866 56.819 56.100 -0.245 0.000 0.975 120 R CB -0.638 29.570 30.300 -0.154 0.000 0.866 120 R HN 0.287 nan 8.270 nan 0.000 0.446 121 L N 0.933 122.093 121.223 -0.104 0.000 2.109 121 L HA -0.074 4.267 4.340 0.001 0.000 0.207 121 L C 1.971 178.830 176.870 -0.019 0.000 1.086 121 L CA 1.498 56.321 54.840 -0.029 0.000 0.760 121 L CB -0.219 41.864 42.059 0.041 0.000 0.910 121 L HN 0.062 nan 8.230 nan 0.000 0.437 122 L N -0.846 120.347 121.223 -0.050 0.000 2.179 122 L HA -0.079 4.261 4.340 0.001 0.000 0.208 122 L C 2.721 179.617 176.870 0.043 0.000 1.096 122 L CA 0.992 55.856 54.840 0.041 0.000 0.779 122 L CB -0.544 41.592 42.059 0.129 0.000 0.922 122 L HN 0.300 nan 8.230 nan 0.000 0.443 123 R N 0.318 120.730 120.500 -0.147 0.000 2.061 123 R HA -0.155 4.185 4.340 0.001 0.000 0.230 123 R C 2.177 178.505 176.300 0.046 0.000 1.140 123 R CA 1.357 57.300 56.100 -0.261 0.000 0.940 123 R CB -0.062 29.980 30.300 -0.431 0.000 0.839 123 R HN 0.171 nan 8.270 nan 0.000 0.429 124 E N 1.001 121.202 120.200 0.000 0.000 2.033 124 E HA -0.192 4.158 4.350 0.001 0.000 0.199 124 E C 1.772 178.419 176.600 0.078 0.000 1.011 124 E CA 1.683 58.108 56.400 0.042 0.000 0.815 124 E CB -0.071 29.633 29.700 0.005 0.000 0.755 124 E HN 0.304 nan 8.360 nan 0.000 0.451 125 K N -0.605 119.838 120.400 0.071 0.000 2.374 125 K HA 0.223 4.543 4.320 0.001 0.000 0.196 125 K C 0.358 177.019 176.600 0.101 0.000 1.023 125 K CA 0.434 56.766 56.287 0.075 0.000 1.103 125 K CB 0.849 33.381 32.500 0.054 0.000 0.848 125 K HN 0.265 nan 8.250 nan 0.000 0.528 126 G N 0.833 109.727 108.800 0.158 0.000 2.781 126 G HA2 -0.136 3.825 3.960 0.001 0.000 0.683 126 G HA3 -0.136 3.825 3.960 0.001 0.000 0.683 126 G C -0.243 174.745 174.900 0.146 0.000 1.390 126 G CA -0.788 44.423 45.100 0.184 0.000 0.850 126 G HN 0.310 nan 8.290 nan 0.000 0.557 127 A N 0.295 123.197 122.820 0.136 0.000 2.536 127 A HA 0.535 4.856 4.320 0.001 0.000 0.234 127 A C 0.706 178.332 177.584 0.069 0.000 1.076 127 A CA 1.536 53.628 52.037 0.092 0.000 0.769 127 A CB 0.308 19.339 19.000 0.052 0.000 1.020 127 A HN 1.058 nan 8.150 nan 0.000 0.508 128 Q N -0.017 119.818 119.800 0.058 0.000 2.482 128 Q HA 0.234 4.574 4.340 0.001 0.000 0.286 128 Q C -1.281 174.745 176.000 0.044 0.000 1.007 128 Q CA -1.044 54.793 55.803 0.057 0.000 0.801 128 Q CB 1.653 30.423 28.738 0.053 0.000 1.455 128 Q HN 0.860 nan 8.270 nan 0.000 0.398 129 N N -0.129 118.608 118.700 0.061 0.000 2.513 129 N HA 0.610 5.350 4.740 0.001 0.000 0.274 129 N C -0.356 175.130 175.510 -0.039 0.000 1.189 129 N CA 0.238 53.302 53.050 0.023 0.000 0.975 129 N CB 1.393 39.974 38.487 0.157 0.000 1.157 129 N HN 0.725 nan 8.380 nan 0.000 0.465 130 G N -1.252 107.465 108.800 -0.138 0.000 2.660 130 G HA2 0.495 4.456 3.960 0.001 0.000 0.290 130 G HA3 0.495 4.456 3.960 0.001 0.000 0.290 130 G C -1.688 173.121 174.900 -0.153 0.000 1.432 130 G CA -0.403 44.636 45.100 -0.101 0.000 0.807 130 G HN 0.683 nan 8.290 nan 0.000 0.485 131 C N 0.705 119.950 119.300 -0.092 0.000 2.609 131 C HA 0.834 5.295 4.460 0.001 0.000 0.313 131 C C -0.717 174.235 174.990 -0.064 0.000 1.175 131 C CA -0.699 58.265 59.018 -0.090 0.000 1.434 131 C CB 0.005 27.711 27.740 -0.058 0.000 2.005 131 C HN 0.655 nan 8.230 nan 0.000 0.471 132 I N 5.423 125.954 120.570 -0.066 0.000 2.441 132 I HA 0.545 4.715 4.170 0.001 0.000 0.295 132 I C -0.430 175.664 176.117 -0.039 0.000 0.994 132 I CA -0.490 60.778 61.300 -0.053 0.000 1.144 132 I CB 1.646 39.611 38.000 -0.059 0.000 1.314 132 I HN 0.541 nan 8.210 nan 0.000 0.445 133 I N 5.193 125.743 120.570 -0.032 0.000 2.466 133 I HA 0.553 4.724 4.170 0.001 0.000 0.289 133 I C -0.299 175.809 176.117 -0.014 0.000 1.026 133 I CA -0.476 60.812 61.300 -0.020 0.000 1.078 133 I CB 2.006 39.999 38.000 -0.012 0.000 1.249 133 I HN 0.590 nan 8.210 nan 0.000 0.429 134 A N 4.775 127.589 122.820 -0.010 0.000 2.304 134 A HA 0.964 5.284 4.320 0.001 0.000 0.314 134 A C -0.100 177.484 177.584 0.000 0.000 1.187 134 A CA -0.269 51.765 52.037 -0.005 0.000 0.810 134 A CB 1.150 20.145 19.000 -0.008 0.000 1.183 134 A HN 0.921 nan 8.150 nan 0.000 0.487 135 G N 0.674 109.477 108.800 0.005 0.000 2.340 135 G HA2 0.382 4.343 3.960 0.001 0.000 0.299 135 G HA3 0.382 4.343 3.960 0.001 0.000 0.299 135 G C -0.314 174.592 174.900 0.010 0.000 1.291 135 G CA -0.093 45.011 45.100 0.007 0.000 0.841 135 G HN 0.320 nan 8.290 nan 0.000 0.500 136 D N -0.149 120.257 120.400 0.009 0.000 2.106 136 D HA -0.084 4.556 4.640 0.001 0.000 0.191 136 D C 0.749 177.057 176.300 0.013 0.000 0.997 136 D CA 1.565 55.571 54.000 0.010 0.000 0.834 136 D CB 0.126 40.930 40.800 0.007 0.000 0.956 136 D HN 0.307 nan 8.370 nan 0.000 0.448 137 N N 0.048 118.756 118.700 0.014 0.000 2.725 137 N HA 0.199 4.940 4.740 0.001 0.000 0.248 137 N C -2.720 172.803 175.510 0.022 0.000 1.402 137 N CA -0.818 52.243 53.050 0.019 0.000 0.766 137 N CB 1.924 40.419 38.487 0.014 0.000 1.223 137 N HN -0.098 nan 8.380 nan 0.000 0.515 138 P HA 0.027 nan 4.420 nan 0.000 0.263 138 P C -0.688 176.630 177.300 0.029 0.000 1.195 138 P CA 0.036 63.150 63.100 0.024 0.000 0.762 138 P CB 0.592 32.305 31.700 0.022 0.000 0.799 139 D N 2.612 123.024 120.400 0.020 0.000 2.411 139 D HA 0.298 4.938 4.640 0.001 0.000 0.225 139 D C 1.179 177.490 176.300 0.019 0.000 1.156 139 D CA -0.546 53.467 54.000 0.021 0.000 0.874 139 D CB 0.556 41.365 40.800 0.016 0.000 1.034 139 D HN 0.281 nan 8.370 nan 0.000 0.502 140 A N 3.624 126.461 122.820 0.029 0.000 2.186 140 A HA 0.007 4.327 4.320 0.001 0.000 0.219 140 A C 1.977 179.569 177.584 0.014 0.000 1.159 140 A CA 1.626 53.675 52.037 0.020 0.000 0.680 140 A CB -0.356 18.671 19.000 0.046 0.000 0.787 140 A HN 0.636 nan 8.150 nan 0.000 0.467 141 A N -1.101 121.729 122.820 0.016 0.000 1.984 141 A HA 0.257 4.578 4.320 0.001 0.000 0.214 141 A C 1.935 179.527 177.584 0.014 0.000 1.173 141 A CA 1.131 53.177 52.037 0.014 0.000 0.673 141 A CB -0.333 18.675 19.000 0.013 0.000 0.830 141 A HN 0.516 nan 8.150 nan 0.000 0.453 142 L N 0.031 121.262 121.223 0.013 0.000 2.044 142 L HA 0.070 4.410 4.340 0.001 0.000 0.205 142 L C 2.591 179.469 176.870 0.013 0.000 1.075 142 L CA 2.097 56.945 54.840 0.014 0.000 0.747 142 L CB -1.088 40.978 42.059 0.013 0.000 0.903 142 L HN 0.322 nan 8.230 nan 0.000 0.435 143 A N -0.542 122.282 122.820 0.006 0.000 1.883 143 A HA -0.220 4.101 4.320 0.001 0.000 0.217 143 A C 2.260 179.847 177.584 0.004 0.000 1.186 143 A CA 1.993 54.029 52.037 -0.001 0.000 0.624 143 A CB -1.053 17.940 19.000 -0.012 0.000 0.822 143 A HN 0.473 nan 8.150 nan 0.000 0.444 144 L N -0.043 121.185 121.223 0.008 0.000 2.046 144 L HA -0.154 4.187 4.340 0.001 0.000 0.208 144 L C 2.191 179.075 176.870 0.025 0.000 1.077 144 L CA 2.570 57.419 54.840 0.014 0.000 0.747 144 L CB -0.744 41.322 42.059 0.012 0.000 0.896 144 L HN 0.580 nan 8.230 nan 0.000 0.432 145 E N -0.443 119.772 120.200 0.025 0.000 2.021 145 E HA -0.302 4.048 4.350 0.001 0.000 0.200 145 E C 2.194 178.823 176.600 0.047 0.000 1.015 145 E CA 1.958 58.378 56.400 0.033 0.000 0.824 145 E CB -0.098 29.619 29.700 0.028 0.000 0.762 145 E HN 0.444 nan 8.360 nan 0.000 0.454 146 K N -0.200 120.226 120.400 0.044 0.000 2.052 146 K HA -0.260 4.061 4.320 0.001 0.000 0.215 146 K C 2.159 178.807 176.600 0.079 0.000 1.053 146 K CA 1.421 57.743 56.287 0.060 0.000 0.934 146 K CB -0.306 32.213 32.500 0.032 0.000 0.717 146 K HN 0.155 nan 8.250 nan 0.000 0.450 147 A N 1.466 124.312 122.820 0.042 0.000 1.902 147 A HA -0.182 4.138 4.320 0.001 0.000 0.217 147 A C 2.059 179.711 177.584 0.112 0.000 1.181 147 A CA 1.406 53.471 52.037 0.045 0.000 0.623 147 A CB -0.382 18.626 19.000 0.013 0.000 0.818 147 A HN 0.256 nan 8.150 nan 0.000 0.443 148 R N -0.774 119.779 120.500 0.088 0.000 2.115 148 R HA 0.026 4.366 4.340 0.001 0.000 0.226 148 R C 2.365 178.725 176.300 0.099 0.000 1.100 148 R CA 0.986 57.137 56.100 0.085 0.000 0.980 148 R CB -0.339 29.994 30.300 0.055 0.000 0.875 148 R HN 0.509 nan 8.270 nan 0.000 0.445 149 A N 1.160 124.046 122.820 0.109 0.000 1.968 149 A HA -0.076 4.244 4.320 0.001 0.000 0.217 149 A C 0.788 178.444 177.584 0.120 0.000 1.169 149 A CA -0.006 52.088 52.037 0.096 0.000 0.638 149 A CB -0.397 18.655 19.000 0.087 0.000 0.812 149 A HN 0.275 nan 8.150 nan 0.000 0.446 150 F N 1.416 121.377 119.950 0.018 0.000 2.604 150 F HA 0.052 4.579 4.527 0.001 0.000 0.393 150 F C -1.066 174.748 175.800 0.022 0.000 1.043 150 F CA -1.090 56.922 58.000 0.021 0.000 1.227 150 F CB 0.838 39.851 39.000 0.022 0.000 1.016 150 F HN 0.106 nan 8.300 nan 0.000 0.556 151 P HA 0.095 nan 4.420 nan 0.000 0.221 151 P C 0.561 177.588 177.300 -0.455 0.000 1.150 151 P CA 1.380 64.217 63.100 -0.438 0.000 0.800 151 P CB -0.205 31.245 31.700 -0.417 0.000 0.787 152 G N -0.882 107.334 108.800 -0.974 0.000 2.782 152 G HA2 -0.212 3.749 3.960 0.001 0.000 0.228 152 G HA3 -0.212 3.749 3.960 0.001 0.000 0.228 152 G C 0.120 174.929 174.900 -0.152 0.000 1.372 152 G CA -0.330 44.572 45.100 -0.330 0.000 0.862 152 G HN 0.095 nan 8.290 nan 0.000 0.547 153 L N 0.698 121.987 121.223 0.110 0.000 2.049 153 L HA 0.157 4.498 4.340 0.001 0.000 0.203 153 L C 2.291 179.231 176.870 0.117 0.000 1.074 153 L CA 1.414 56.339 54.840 0.140 0.000 0.749 153 L CB -1.259 40.930 42.059 0.216 0.000 0.907 153 L HN 0.737 nan 8.230 nan 0.000 0.439 154 N N 1.161 119.942 118.700 0.134 0.000 2.885 154 N HA -0.066 4.674 4.740 0.001 0.000 0.302 154 N C 0.194 175.742 175.510 0.064 0.000 1.392 154 N CA 0.770 53.898 53.050 0.131 0.000 1.110 154 N CB -0.642 37.938 38.487 0.154 0.000 1.425 154 N HN 0.531 nan 8.380 nan 0.000 0.579 155 G N 0.748 109.571 108.800 0.040 0.000 2.743 155 G HA2 -0.084 3.876 3.960 0.001 0.000 0.192 155 G HA3 -0.084 3.876 3.960 0.001 0.000 0.192 155 G C -0.662 174.221 174.900 -0.028 0.000 1.077 155 G CA -0.740 44.353 45.100 -0.012 0.000 0.956 155 G HN 0.274 nan 8.290 nan 0.000 0.556 156 M N 0.792 120.377 119.600 -0.025 0.000 2.433 156 M HA 0.425 4.905 4.480 0.001 0.000 0.290 156 M C -1.646 174.632 176.300 -0.036 0.000 1.173 156 M CA -0.840 54.445 55.300 -0.025 0.000 0.905 156 M CB 2.240 34.838 32.600 -0.003 0.000 1.692 156 M HN 0.129 nan 8.290 nan 0.000 0.462 157 D N 4.024 124.404 120.400 -0.032 0.000 2.499 157 D HA 0.287 4.927 4.640 0.001 0.000 0.225 157 D C 0.490 176.785 176.300 -0.009 0.000 1.124 157 D CA -0.007 53.970 54.000 -0.038 0.000 0.938 157 D CB 0.481 41.258 40.800 -0.038 0.000 1.014 157 D HN 0.604 nan 8.370 nan 0.000 0.517 158 L N 2.220 123.441 121.223 -0.004 0.000 2.049 158 L HA -0.007 4.333 4.340 0.001 0.000 0.203 158 L C 2.627 179.520 176.870 0.038 0.000 1.074 158 L CA 0.886 55.746 54.840 0.032 0.000 0.749 158 L CB -0.444 41.648 42.059 0.055 0.000 0.907 158 L HN 0.328 nan 8.230 nan 0.000 0.439 159 A N 1.662 124.492 122.820 0.018 0.000 1.927 159 A HA -0.308 4.012 4.320 0.001 0.000 0.220 159 A C 2.270 179.906 177.584 0.087 0.000 1.185 159 A CA 2.576 54.648 52.037 0.060 0.000 0.639 159 A CB -0.675 18.353 19.000 0.048 0.000 0.820 159 A HN 0.589 nan 8.150 nan 0.000 0.451 160 K N -0.420 120.014 120.400 0.056 0.000 2.209 160 K HA -0.137 4.184 4.320 0.001 0.000 0.204 160 K C 1.576 178.213 176.600 0.062 0.000 1.048 160 K CA 1.570 57.891 56.287 0.057 0.000 0.940 160 K CB -0.261 32.250 32.500 0.019 0.000 0.729 160 K HN 0.589 nan 8.250 nan 0.000 0.451 161 E N 0.926 121.164 120.200 0.063 0.000 2.106 161 E HA -0.125 4.225 4.350 0.001 0.000 0.192 161 E C 2.104 178.763 176.600 0.099 0.000 0.984 161 E CA 1.721 58.166 56.400 0.076 0.000 0.806 161 E CB 0.113 29.863 29.700 0.083 0.000 0.750 161 E HN 0.433 nan 8.360 nan 0.000 0.458 162 V N -1.589 118.386 119.914 0.102 0.000 3.174 162 V HA 0.067 4.187 4.120 0.001 0.000 0.254 162 V C 1.375 177.532 176.094 0.106 0.000 1.120 162 V CA 0.200 62.567 62.300 0.111 0.000 1.114 162 V CB 0.079 31.933 31.823 0.051 0.000 0.756 162 V HN -0.028 nan 8.190 nan 0.000 0.467 163 T N 1.436 116.054 114.554 0.107 0.000 2.791 163 T HA 0.131 4.481 4.350 0.001 0.000 0.323 163 T C 0.435 175.201 174.700 0.111 0.000 1.082 163 T CA 1.005 63.171 62.100 0.110 0.000 1.084 163 T CB 0.606 69.549 68.868 0.125 0.000 0.992 163 T HN 0.690 nan 8.240 nan 0.000 0.547 164 T N 1.611 116.241 114.554 0.126 0.000 2.918 164 T HA 0.486 4.836 4.350 0.001 0.000 0.302 164 T C 1.203 175.970 174.700 0.112 0.000 1.045 164 T CA -0.106 62.085 62.100 0.152 0.000 1.114 164 T CB 0.355 69.400 68.868 0.295 0.000 0.965 164 T HN 0.706 nan 8.240 nan 0.000 0.540 165 A N 4.191 127.067 122.820 0.094 0.000 1.840 165 A HA 0.169 4.490 4.320 0.001 0.000 0.214 165 A C 0.661 178.291 177.584 0.077 0.000 1.198 165 A CA 0.903 52.982 52.037 0.070 0.000 0.608 165 A CB -0.317 18.714 19.000 0.052 0.000 0.839 165 A HN 0.894 nan 8.150 nan 0.000 0.443 166 E N -0.982 119.276 120.200 0.097 0.000 2.244 166 E HA 0.666 5.016 4.350 0.001 0.000 0.266 166 E C -0.445 176.255 176.600 0.167 0.000 0.914 166 E CA -0.627 55.834 56.400 0.103 0.000 0.794 166 E CB 1.530 31.280 29.700 0.082 0.000 1.210 166 E HN 0.381 nan 8.360 nan 0.000 0.414 167 A N 1.521 124.414 122.820 0.121 0.000 2.406 167 A HA 0.456 4.776 4.320 0.001 0.000 0.243 167 A C -0.864 176.856 177.584 0.226 0.000 1.082 167 A CA 0.101 52.204 52.037 0.111 0.000 0.786 167 A CB -0.224 18.785 19.000 0.016 0.000 1.029 167 A HN 0.676 nan 8.150 nan 0.000 0.495 168 Y N -1.282 119.049 120.300 0.051 0.000 2.689 168 Y HA 0.683 5.234 4.550 0.001 0.000 0.333 168 Y C -0.335 175.629 175.900 0.107 0.000 1.208 168 Y CA -0.812 57.334 58.100 0.075 0.000 1.055 168 Y CB 0.681 39.195 38.460 0.091 0.000 1.304 168 Y HN 0.600 nan 8.280 nan 0.000 0.455 169 S N 2.287 118.124 115.700 0.228 0.000 2.480 169 S HA 0.445 4.916 4.470 0.001 0.000 0.286 169 S C -1.532 173.244 174.600 0.293 0.000 1.180 169 S CA -0.414 57.881 58.200 0.158 0.000 1.075 169 S CB 0.305 63.559 63.200 0.090 0.000 0.996 169 S HN 0.731 nan 8.310 nan 0.000 0.487 170 W N 4.888 126.201 121.300 0.021 0.000 2.619 170 W HA 0.415 5.075 4.660 0.001 0.000 0.327 170 W C -0.566 175.967 176.519 0.023 0.000 1.027 170 W CA -0.675 56.706 57.345 0.060 0.000 1.233 170 W CB 1.669 31.159 29.460 0.049 0.000 1.370 170 W HN 0.784 nan 8.180 nan 0.000 0.453 171 T N 1.098 115.531 114.554 -0.202 0.000 3.714 171 T HA 0.116 4.467 4.350 0.001 0.000 0.309 171 T C -0.407 174.168 174.700 -0.209 0.000 0.958 171 T CA -0.286 61.760 62.100 -0.089 0.000 1.010 171 T CB 0.171 68.998 68.868 -0.069 0.000 1.202 171 T HN 0.503 nan 8.240 nan 0.000 0.476 172 Q N 0.649 120.165 119.800 -0.473 0.000 2.245 172 Q HA 0.671 5.012 4.340 0.001 0.000 0.256 172 Q C 0.035 176.082 176.000 0.078 0.000 0.942 172 Q CA -0.670 54.970 55.803 -0.272 0.000 0.896 172 Q CB 1.432 29.909 28.738 -0.433 0.000 1.272 172 Q HN 0.505 nan 8.270 nan 0.000 0.442 173 G N 1.603 110.442 108.800 0.064 0.000 2.552 173 G HA2 0.350 4.311 3.960 0.001 0.000 0.318 173 G HA3 0.350 4.311 3.960 0.001 0.000 0.318 173 G C -0.647 174.329 174.900 0.127 0.000 1.240 173 G CA -0.608 44.554 45.100 0.103 0.000 1.002 173 G HN 0.654 nan 8.290 nan 0.000 0.493 174 S N -1.045 114.718 115.700 0.106 0.000 2.572 174 S HA 0.119 4.589 4.470 0.001 0.000 0.267 174 S C -0.357 174.353 174.600 0.183 0.000 1.361 174 S CA -0.116 58.169 58.200 0.141 0.000 1.009 174 S CB 0.425 63.680 63.200 0.090 0.000 0.888 174 S HN 0.490 nan 8.310 nan 0.000 0.553 175 W N 2.074 123.393 121.300 0.031 0.000 2.237 175 W HA 0.474 5.135 4.660 0.000 0.000 0.335 175 W C 0.124 176.662 176.519 0.031 0.000 1.230 175 W CA -0.264 57.100 57.345 0.032 0.000 1.253 175 W CB 0.528 30.009 29.460 0.035 0.000 1.129 175 W HN 0.634 nan 8.180 nan 0.000 0.590 176 T N 3.762 117.778 114.554 -0.897 0.000 2.909 176 T HA 0.230 4.580 4.350 0.001 0.000 0.299 176 T C 0.121 173.753 174.700 -1.780 0.000 1.073 176 T CA -0.781 60.706 62.100 -1.022 0.000 0.999 176 T CB 1.504 70.100 68.868 -0.452 0.000 1.098 176 T HN 0.676 nan 8.240 nan 0.000 0.477 177 L N 2.483 122.902 121.223 -1.339 0.000 2.013 177 L HA 0.005 4.346 4.340 0.001 0.000 0.212 177 L C 2.408 179.055 176.870 -0.372 0.000 1.073 177 L CA 2.439 56.830 54.840 -0.749 0.000 0.753 177 L CB -1.440 40.532 42.059 -0.145 0.000 0.890 177 L HN 0.973 nan 8.230 nan 0.000 0.432 178 T N -0.734 113.632 114.554 -0.314 0.000 2.639 178 T HA -0.066 4.284 4.350 0.001 0.000 0.261 178 T C 1.432 176.024 174.700 -0.180 0.000 1.053 178 T CA 1.488 63.480 62.100 -0.181 0.000 1.158 178 T CB -0.776 67.998 68.868 -0.156 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.413 179 G N -0.257 108.398 108.800 -0.243 0.000 3.042 179 G HA2 0.452 4.413 3.960 0.001 0.000 0.212 179 G HA3 0.452 4.413 3.960 0.001 0.000 0.212 179 G C 0.818 175.594 174.900 -0.206 0.000 1.166 179 G CA 0.443 45.436 45.100 -0.180 0.000 0.767 179 G HN 0.849 nan 8.290 nan 0.000 0.546 180 G N -0.058 108.497 108.800 -0.409 0.000 2.562 180 G HA2 -0.245 3.715 3.960 0.001 0.000 0.250 180 G HA3 -0.245 3.715 3.960 0.001 0.000 0.250 180 G C -0.146 174.653 174.900 -0.168 0.000 1.269 180 G CA -0.230 44.695 45.100 -0.291 0.000 0.919 180 G HN 0.576 nan 8.290 nan 0.000 0.574 181 L N 3.088 124.385 121.223 0.124 0.000 2.290 181 L HA 0.389 4.729 4.340 0.001 0.000 0.284 181 L C -1.158 175.737 176.870 0.042 0.000 1.078 181 L CA -1.575 53.350 54.840 0.143 0.000 0.815 181 L CB 1.162 43.331 42.059 0.184 0.000 1.162 181 L HN 0.507 nan 8.230 nan 0.000 0.435 182 P HA 0.007 nan 4.420 nan 0.000 0.269 182 P C -0.555 176.726 177.300 -0.031 0.000 1.215 182 P CA -0.372 62.717 63.100 -0.018 0.000 0.780 182 P CB 0.705 32.395 31.700 -0.017 0.000 0.898 183 E N 0.907 121.082 120.200 -0.042 0.000 2.398 183 E HA 0.319 4.669 4.350 0.001 0.000 0.263 183 E C -0.272 176.280 176.600 -0.080 0.000 1.046 183 E CA -0.702 55.664 56.400 -0.057 0.000 0.908 183 E CB 0.541 30.213 29.700 -0.047 0.000 0.963 183 E HN 0.522 nan 8.360 nan 0.000 0.431 184 A N 4.163 126.914 122.820 -0.114 0.000 2.425 184 A HA 0.148 4.468 4.320 0.001 0.000 0.249 184 A C -0.033 177.489 177.584 -0.103 0.000 1.084 184 A CA -0.148 51.801 52.037 -0.147 0.000 0.781 184 A CB 0.368 19.235 19.000 -0.220 0.000 1.019 184 A HN 0.666 nan 8.150 nan 0.000 0.490 185 K N 0.910 121.255 120.400 -0.091 0.000 2.187 185 K HA 0.185 4.506 4.320 0.001 0.000 0.247 185 K C -0.212 176.348 176.600 -0.067 0.000 1.019 185 K CA 0.034 56.280 56.287 -0.067 0.000 0.893 185 K CB 0.366 32.833 32.500 -0.054 0.000 1.025 185 K HN 0.611 nan 8.250 nan 0.000 0.500 186 K N 1.234 121.599 120.400 -0.057 0.000 2.144 186 K HA 0.035 4.355 4.320 0.001 0.000 0.270 186 K C 0.811 177.377 176.600 -0.056 0.000 1.005 186 K CA -0.035 56.220 56.287 -0.054 0.000 0.932 186 K CB 0.990 33.462 32.500 -0.047 0.000 1.021 186 K HN 0.455 nan 8.250 nan 0.000 0.462 187 E N 1.218 121.384 120.200 -0.056 0.000 2.070 187 E HA -0.238 4.112 4.350 0.001 0.000 0.197 187 E C 0.802 177.364 176.600 -0.064 0.000 1.004 187 E CA 1.790 58.151 56.400 -0.064 0.000 0.805 187 E CB 0.073 29.733 29.700 -0.066 0.000 0.744 187 E HN 0.659 nan 8.360 nan 0.000 0.451 188 D N 0.066 120.433 120.400 -0.055 0.000 2.390 188 D HA -0.139 4.501 4.640 0.001 0.000 0.235 188 D C 0.692 176.953 176.300 -0.064 0.000 1.040 188 D CA 0.574 54.541 54.000 -0.055 0.000 0.923 188 D CB -0.129 40.645 40.800 -0.044 0.000 0.886 188 D HN 0.295 nan 8.370 nan 0.000 0.532 189 E N -0.335 119.825 120.200 -0.067 0.000 2.474 189 E HA 0.218 4.569 4.350 0.001 0.000 0.195 189 E C -0.024 176.520 176.600 -0.093 0.000 1.039 189 E CA -0.043 56.314 56.400 -0.072 0.000 0.881 189 E CB 0.601 30.265 29.700 -0.060 0.000 0.970 189 E HN 0.261 nan 8.360 nan 0.000 0.486 190 L N 1.002 122.163 121.223 -0.104 0.000 2.376 190 L HA 0.298 4.638 4.340 0.001 0.000 0.275 190 L C -1.935 174.822 176.870 -0.187 0.000 0.987 190 L CA -1.751 53.006 54.840 -0.138 0.000 0.828 190 L CB 1.977 43.993 42.059 -0.072 0.000 1.249 190 L HN -0.182 nan 8.230 nan 0.000 0.409 191 P HA 0.001 nan 4.420 nan 0.000 0.222 191 P C -0.221 176.844 177.300 -0.391 0.000 1.153 191 P CA 1.076 63.883 63.100 -0.488 0.000 0.798 191 P CB 0.169 31.328 31.700 -0.902 0.000 0.796 192 F N -1.519 118.447 119.950 0.026 0.000 2.522 192 F HA 0.419 4.947 4.527 0.001 0.000 0.324 192 F C 0.699 176.567 175.800 0.113 0.000 1.077 192 F CA -1.212 56.819 58.000 0.053 0.000 0.944 192 F CB 1.397 40.407 39.000 0.016 0.000 1.175 192 F HN -0.211 nan 8.300 nan 0.000 0.468 193 H N 1.864 121.068 119.070 0.224 0.000 2.541 193 H HA 0.664 5.221 4.556 0.001 0.000 0.316 193 H C -1.540 173.855 175.328 0.111 0.000 1.043 193 H CA -0.702 55.426 56.048 0.133 0.000 1.232 193 H CB 1.249 31.067 29.762 0.093 0.000 1.406 193 H HN 0.466 nan 8.280 nan 0.000 0.469 194 V N 6.258 126.429 119.914 0.429 0.000 2.555 194 V HA 0.195 4.315 4.120 0.001 0.000 0.302 194 V C -0.351 175.833 176.094 0.150 0.000 1.038 194 V CA -0.810 61.620 62.300 0.216 0.000 0.887 194 V CB 1.857 33.843 31.823 0.272 0.000 0.991 194 V HN 0.520 nan 8.190 nan 0.000 0.434 195 V N 3.880 123.787 119.914 -0.012 0.000 2.394 195 V HA 0.766 4.887 4.120 0.001 0.000 0.282 195 V C 0.328 176.404 176.094 -0.030 0.000 1.031 195 V CA -0.338 61.909 62.300 -0.088 0.000 0.881 195 V CB 1.466 33.156 31.823 -0.221 0.000 0.982 195 V HN 0.992 nan 8.190 nan 0.000 0.451 196 A N 4.663 127.446 122.820 -0.061 0.000 2.319 196 A HA 0.711 5.031 4.320 0.001 0.000 0.310 196 A C -1.112 176.321 177.584 -0.251 0.000 1.152 196 A CA -0.497 51.541 52.037 0.001 0.000 0.783 196 A CB 0.507 19.598 19.000 0.151 0.000 1.184 196 A HN 0.722 nan 8.150 nan 0.000 0.474 197 Y N 1.869 121.951 120.300 -0.362 0.000 2.480 197 Y HA 0.106 4.656 4.550 0.001 0.000 0.341 197 Y C 0.659 176.010 175.900 -0.915 0.000 1.031 197 Y CA 0.538 58.217 58.100 -0.702 0.000 1.295 197 Y CB 0.716 38.571 38.460 -1.007 0.000 1.162 197 Y HN 0.681 nan 8.280 nan 0.000 0.523 198 D N 4.391 124.487 120.400 -0.506 0.000 2.383 198 D HA 0.024 4.665 4.640 0.001 0.000 0.245 198 D C -0.508 175.666 176.300 -0.210 0.000 1.263 198 D CA 0.205 54.034 54.000 -0.285 0.000 0.936 198 D CB -0.079 40.667 40.800 -0.089 0.000 1.053 198 D HN 0.332 nan 8.370 nan 0.000 0.507 199 F N 1.005 120.965 119.950 0.016 0.000 2.647 199 F HA 0.331 4.858 4.527 0.001 0.000 0.300 199 F C 1.615 177.399 175.800 -0.027 0.000 1.106 199 F CA -0.547 57.447 58.000 -0.011 0.000 1.313 199 F CB 0.243 39.206 39.000 -0.061 0.000 1.007 199 F HN 0.498 nan 8.300 nan 0.000 0.536 200 G N 0.838 109.697 108.800 0.099 0.000 2.754 200 G HA2 0.134 4.095 3.960 0.001 0.000 0.215 200 G HA3 0.134 4.095 3.960 0.001 0.000 0.215 200 G C -0.023 174.879 174.900 0.004 0.000 1.121 200 G CA -0.475 44.634 45.100 0.014 0.000 0.954 200 G HN 0.582 nan 8.290 nan 0.000 0.511 201 A N 0.533 123.360 122.820 0.012 0.000 2.440 201 A HA 0.667 4.988 4.320 0.001 0.000 0.251 201 A C 0.739 178.321 177.584 -0.004 0.000 1.089 201 A CA 0.159 52.207 52.037 0.018 0.000 0.779 201 A CB 0.504 19.504 19.000 0.000 0.000 1.022 201 A HN 0.512 nan 8.150 nan 0.000 0.492 202 K N 1.424 121.839 120.400 0.025 0.000 2.276 202 K HA 0.165 4.485 4.320 0.001 0.000 0.283 202 K C 0.981 177.543 176.600 -0.063 0.000 1.044 202 K CA -0.337 55.961 56.287 0.018 0.000 0.944 202 K CB 0.855 33.405 32.500 0.084 0.000 1.012 202 K HN 0.738 nan 8.250 nan 0.000 0.472 203 R N 1.608 122.065 120.500 -0.072 0.000 2.119 203 R HA -0.254 4.086 4.340 0.001 0.000 0.246 203 R C 1.699 177.933 176.300 -0.110 0.000 1.146 203 R CA 1.846 57.850 56.100 -0.161 0.000 0.962 203 R CB -0.350 29.975 30.300 0.042 0.000 0.863 203 R HN 0.572 nan 8.270 nan 0.000 0.442 204 N N 0.758 119.451 118.700 -0.011 0.000 2.137 204 N HA -0.140 4.600 4.740 0.001 0.000 0.190 204 N C 1.600 177.088 175.510 -0.037 0.000 1.017 204 N CA 1.193 54.247 53.050 0.006 0.000 0.859 204 N CB -0.085 38.421 38.487 0.030 0.000 1.002 204 N HN 0.181 nan 8.380 nan 0.000 0.428 205 I N 0.100 120.659 120.570 -0.019 0.000 2.179 205 I HA -0.285 3.885 4.170 0.001 0.000 0.242 205 I C 1.883 177.891 176.117 -0.182 0.000 1.088 205 I CA 0.842 62.138 61.300 -0.007 0.000 1.357 205 I CB -0.238 37.773 38.000 0.018 0.000 1.051 205 I HN 0.179 nan 8.210 nan 0.000 0.409 206 L N -0.017 121.020 121.223 -0.309 0.000 1.989 206 L HA -0.231 4.110 4.340 0.001 0.000 0.211 206 L C 2.737 179.543 176.870 -0.106 0.000 1.071 206 L CA 1.550 56.126 54.840 -0.440 0.000 0.749 206 L CB -0.844 40.428 42.059 -1.312 0.000 0.890 206 L HN 0.158 nan 8.230 nan 0.000 0.431 207 R N -0.244 120.282 120.500 0.044 0.000 2.091 207 R HA -0.159 4.182 4.340 0.001 0.000 0.238 207 R C 2.354 178.675 176.300 0.033 0.000 1.136 207 R CA 1.613 57.846 56.100 0.221 0.000 0.959 207 R CB -0.315 30.130 30.300 0.242 0.000 0.856 207 R HN 0.334 nan 8.270 nan 0.000 0.437 208 M N 0.022 119.537 119.600 -0.141 0.000 2.296 208 M HA -0.129 4.351 4.480 0.001 0.000 0.265 208 M C 1.959 178.062 176.300 -0.329 0.000 1.064 208 M CA 1.336 56.430 55.300 -0.344 0.000 1.109 208 M CB -0.023 32.140 32.600 -0.728 0.000 1.396 208 M HN 0.173 nan 8.290 nan 0.000 0.430 209 L N -1.088 120.021 121.223 -0.190 0.000 2.095 209 L HA -0.126 4.214 4.340 0.001 0.000 0.204 209 L C 2.330 179.241 176.870 0.068 0.000 1.080 209 L CA 0.590 55.425 54.840 -0.008 0.000 0.759 209 L CB -0.425 41.661 42.059 0.044 0.000 0.914 209 L HN 0.059 nan 8.230 nan 0.000 0.439 210 V N -0.201 119.766 119.914 0.088 0.000 2.407 210 V HA -0.284 3.836 4.120 0.001 0.000 0.248 210 V C 1.992 178.122 176.094 0.060 0.000 1.055 210 V CA 1.734 64.104 62.300 0.117 0.000 1.049 210 V CB -0.507 31.430 31.823 0.189 0.000 0.662 210 V HN 0.435 nan 8.190 nan 0.000 0.455 211 D N 0.141 120.555 120.400 0.022 0.000 2.218 211 D HA -0.130 4.511 4.640 0.001 0.000 0.204 211 D C 2.213 178.518 176.300 0.008 0.000 0.976 211 D CA 1.090 55.088 54.000 -0.004 0.000 0.853 211 D CB -0.184 40.587 40.800 -0.048 0.000 0.939 211 D HN 0.426 nan 8.370 nan 0.000 0.481 212 R N -0.918 119.601 120.500 0.032 0.000 2.334 212 R HA 0.292 4.633 4.340 0.001 0.000 0.220 212 R C 1.174 177.572 176.300 0.163 0.000 0.917 212 R CA 0.495 56.648 56.100 0.088 0.000 1.073 212 R CB 0.773 31.133 30.300 0.101 0.000 1.056 212 R HN 0.147 nan 8.270 nan 0.000 0.506 213 G N 0.014 108.878 108.800 0.108 0.000 2.205 213 G HA2 -0.219 3.741 3.960 0.001 0.000 0.180 213 G HA3 -0.219 3.741 3.960 0.001 0.000 0.180 213 G C 0.088 175.049 174.900 0.102 0.000 1.004 213 G CA -0.553 44.562 45.100 0.027 0.000 0.670 213 G HN 0.292 nan 8.290 nan 0.000 0.496 214 C N 2.450 121.884 119.300 0.223 0.000 2.369 214 C HA 0.736 5.197 4.460 0.001 0.000 0.358 214 C C 0.920 176.002 174.990 0.155 0.000 1.274 214 C CA -0.919 58.244 59.018 0.241 0.000 1.935 214 C CB 0.501 28.400 27.740 0.266 0.000 2.431 214 C HN 0.663 nan 8.230 nan 0.000 0.545 215 R N 3.718 124.293 120.500 0.126 0.000 2.312 215 R HA 0.731 5.071 4.340 0.001 0.000 0.311 215 R C -1.482 174.880 176.300 0.105 0.000 1.004 215 R CA -0.334 55.800 56.100 0.056 0.000 0.902 215 R CB 0.526 30.794 30.300 -0.053 0.000 1.073 215 R HN 0.789 nan 8.270 nan 0.000 0.457 216 L N 2.282 123.582 121.223 0.129 0.000 2.330 216 L HA 0.459 4.799 4.340 0.001 0.000 0.271 216 L C -0.196 176.740 176.870 0.110 0.000 1.013 216 L CA -0.990 53.950 54.840 0.167 0.000 0.816 216 L CB 2.429 44.595 42.059 0.178 0.000 1.287 216 L HN 0.715 nan 8.230 nan 0.000 0.435 217 T N 3.210 117.852 114.554 0.147 0.000 2.934 217 T HA 0.441 4.791 4.350 0.001 0.000 0.328 217 T C -0.308 174.327 174.700 -0.109 0.000 1.068 217 T CA -0.387 61.758 62.100 0.074 0.000 1.018 217 T CB 0.460 69.506 68.868 0.297 0.000 1.009 217 T HN 0.132 nan 8.240 nan 0.000 0.471 218 I N 5.048 125.424 120.570 -0.323 0.000 2.352 218 I HA 0.325 4.495 4.170 0.001 0.000 0.290 218 I C 0.599 176.482 176.117 -0.389 0.000 1.036 218 I CA -0.995 60.006 61.300 -0.497 0.000 1.336 218 I CB 0.262 37.575 38.000 -1.145 0.000 1.407 218 I HN 0.333 nan 8.210 nan 0.000 0.497 219 V N 6.035 125.744 119.914 -0.343 0.000 2.581 219 V HA 0.690 4.810 4.120 0.001 0.000 0.303 219 V C -2.634 173.307 176.094 -0.255 0.000 1.041 219 V CA -2.523 59.592 62.300 -0.309 0.000 0.907 219 V CB 1.658 33.189 31.823 -0.486 0.000 0.994 219 V HN 0.440 nan 8.190 nan 0.000 0.442 220 P HA 0.158 nan 4.420 nan 0.000 0.266 220 P C 0.829 178.171 177.300 0.070 0.000 1.195 220 P CA 0.694 63.796 63.100 0.004 0.000 0.768 220 P CB 0.953 32.682 31.700 0.048 0.000 0.838 221 A N 3.558 126.481 122.820 0.172 0.000 2.032 221 A HA -0.253 4.067 4.320 0.001 0.000 0.221 221 A C 1.911 179.781 177.584 0.477 0.000 1.165 221 A CA 1.675 53.979 52.037 0.446 0.000 0.645 221 A CB -0.972 18.389 19.000 0.603 0.000 0.807 221 A HN 0.625 nan 8.150 nan 0.000 0.453 222 Q N -0.615 119.347 119.800 0.270 0.000 2.403 222 Q HA 0.035 4.376 4.340 0.001 0.000 0.203 222 Q C -0.165 176.001 176.000 0.277 0.000 0.932 222 Q CA 0.015 55.944 55.803 0.210 0.000 0.945 222 Q CB 0.041 28.783 28.738 0.007 0.000 1.045 222 Q HN 0.551 nan 8.270 nan 0.000 0.511 223 T N 1.324 116.065 114.554 0.312 0.000 2.891 223 T HA -0.028 4.322 4.350 0.001 0.000 0.296 223 T C 0.284 175.208 174.700 0.373 0.000 1.025 223 T CA 0.138 62.395 62.100 0.262 0.000 1.149 223 T CB 0.589 69.502 68.868 0.074 0.000 1.007 223 T HN 0.273 nan 8.240 nan 0.000 0.528 224 S N 2.518 118.365 115.700 0.244 0.000 2.584 224 S HA 0.471 4.941 4.470 0.001 0.000 0.273 224 S C 1.654 176.379 174.600 0.208 0.000 1.311 224 S CA -0.474 57.844 58.200 0.197 0.000 1.034 224 S CB 1.117 64.391 63.200 0.124 0.000 0.939 224 S HN 0.770 nan 8.310 nan 0.000 0.513 225 A N 2.853 125.700 122.820 0.046 0.000 1.917 225 A HA -0.095 4.225 4.320 0.001 0.000 0.219 225 A C 1.971 179.610 177.584 0.092 0.000 1.182 225 A CA 2.063 54.020 52.037 -0.132 0.000 0.633 225 A CB -1.266 17.336 19.000 -0.664 0.000 0.819 225 A HN 0.925 nan 8.150 nan 0.000 0.448 226 E N 0.311 120.536 120.200 0.041 0.000 2.013 226 E HA -0.196 4.155 4.350 0.001 0.000 0.202 226 E C 1.746 178.410 176.600 0.106 0.000 1.018 226 E CA 1.550 57.989 56.400 0.065 0.000 0.834 226 E CB -0.498 29.224 29.700 0.037 0.000 0.770 226 E HN 0.533 nan 8.360 nan 0.000 0.459 227 D N -0.375 120.086 120.400 0.102 0.000 2.172 227 D HA -0.156 4.484 4.640 0.001 0.000 0.196 227 D C 1.869 178.233 176.300 0.108 0.000 0.999 227 D CA 0.829 54.885 54.000 0.094 0.000 0.856 227 D CB -0.220 40.633 40.800 0.089 0.000 0.934 227 D HN -0.010 nan 8.370 nan 0.000 0.453 228 V N 0.485 120.503 119.914 0.173 0.000 2.221 228 V HA -0.228 3.893 4.120 0.001 0.000 0.242 228 V C 2.668 178.850 176.094 0.146 0.000 1.041 228 V CA 1.258 63.663 62.300 0.175 0.000 0.995 228 V CB -0.586 31.436 31.823 0.332 0.000 0.635 228 V HN 0.242 nan 8.190 nan 0.000 0.448 229 L N -0.286 121.087 121.223 0.249 0.000 2.123 229 L HA -0.341 4.000 4.340 0.001 0.000 0.217 229 L C 2.529 179.462 176.870 0.105 0.000 1.081 229 L CA 1.935 56.884 54.840 0.182 0.000 0.772 229 L CB -0.910 41.271 42.059 0.203 0.000 0.890 229 L HN 0.388 nan 8.230 nan 0.000 0.437 230 K N -0.073 120.384 120.400 0.095 0.000 2.160 230 K HA -0.191 4.129 4.320 0.001 0.000 0.206 230 K C 1.871 178.505 176.600 0.056 0.000 1.047 230 K CA 1.546 57.875 56.287 0.070 0.000 0.930 230 K CB -0.230 32.310 32.500 0.066 0.000 0.720 230 K HN 0.445 nan 8.250 nan 0.000 0.450 231 M N -0.115 119.509 119.600 0.040 0.000 2.595 231 M HA 0.051 4.532 4.480 0.001 0.000 0.248 231 M C -0.496 175.808 176.300 0.006 0.000 1.119 231 M CA 0.321 55.635 55.300 0.023 0.000 1.079 231 M CB -0.345 32.247 32.600 -0.015 0.000 1.472 231 M HN 0.062 nan 8.290 nan 0.000 0.501 232 N N 0.581 119.290 118.700 0.015 0.000 2.699 232 N HA -0.084 4.657 4.740 0.001 0.000 0.257 232 N C -2.688 172.814 175.510 -0.014 0.000 1.077 232 N CA -0.108 52.964 53.050 0.036 0.000 0.702 232 N CB -1.031 37.496 38.487 0.067 0.000 0.886 232 N HN 0.271 nan 8.380 nan 0.000 0.549 233 P HA 0.123 nan 4.420 nan 0.000 0.271 233 P C 0.098 177.378 177.300 -0.033 0.000 1.218 233 P CA -0.083 62.908 63.100 -0.182 0.000 0.780 233 P CB 0.771 32.332 31.700 -0.232 0.000 0.901 234 D N 0.231 120.624 120.400 -0.013 0.000 2.213 234 D HA 0.110 4.750 4.640 0.001 0.000 0.205 234 D C 1.092 177.297 176.300 -0.159 0.000 0.961 234 D CA 1.181 55.210 54.000 0.048 0.000 0.853 234 D CB 0.212 41.077 40.800 0.109 0.000 0.967 234 D HN 0.582 nan 8.370 nan 0.000 0.496 235 G N -0.348 108.359 108.800 -0.154 0.000 2.646 235 G HA2 0.550 4.511 3.960 0.001 0.000 0.291 235 G HA3 0.550 4.511 3.960 0.001 0.000 0.291 235 G C -1.609 173.316 174.900 0.041 0.000 1.445 235 G CA -0.731 44.303 45.100 -0.109 0.000 0.814 235 G HN -0.025 nan 8.290 nan 0.000 0.495 236 I N 0.426 121.063 120.570 0.112 0.000 2.433 236 I HA 0.533 4.703 4.170 0.001 0.000 0.292 236 I C -1.126 175.090 176.117 0.165 0.000 1.001 236 I CA -0.731 60.569 61.300 0.000 0.000 1.119 236 I CB 2.074 39.869 38.000 -0.342 0.000 1.289 236 I HN 0.415 nan 8.210 nan 0.000 0.438 237 F N 7.082 127.021 119.950 -0.020 0.000 2.507 237 F HA 0.632 5.159 4.527 0.001 0.000 0.325 237 F C -1.256 174.476 175.800 -0.113 0.000 1.116 237 F CA -0.748 57.179 58.000 -0.121 0.000 0.930 237 F CB 1.212 40.165 39.000 -0.079 0.000 1.146 237 F HN 0.182 nan 8.300 nan 0.000 0.447 238 L N 6.428 126.955 121.223 -1.159 0.000 2.264 238 L HA 0.373 4.713 4.340 0.001 0.000 0.287 238 L C 0.477 176.635 176.870 -1.188 0.000 1.039 238 L CA -0.763 53.615 54.840 -0.770 0.000 0.829 238 L CB 0.888 42.739 42.059 -0.347 0.000 1.211 238 L HN 0.758 nan 8.230 nan 0.000 0.427 239 S N 3.011 118.268 115.700 -0.739 0.000 2.587 239 S HA 0.123 4.594 4.470 0.001 0.000 0.260 239 S C 0.304 174.851 174.600 -0.088 0.000 1.353 239 S CA -0.656 57.365 58.200 -0.299 0.000 0.995 239 S CB 0.563 63.732 63.200 -0.053 0.000 0.912 239 S HN 0.738 nan 8.310 nan 0.000 0.568 240 N N 0.679 119.374 118.700 -0.008 0.000 2.408 240 N HA 0.602 5.343 4.740 0.001 0.000 0.260 240 N C 0.111 175.657 175.510 0.060 0.000 1.242 240 N CA -0.088 52.958 53.050 -0.006 0.000 0.959 240 N CB 0.444 38.987 38.487 0.094 0.000 1.201 240 N HN 1.066 nan 8.380 nan 0.000 0.511 241 G N -1.221 107.599 108.800 0.034 0.000 2.387 241 G HA2 0.347 4.308 3.960 0.001 0.000 0.294 241 G HA3 0.347 4.308 3.960 0.001 0.000 0.294 241 G C -3.357 171.545 174.900 0.002 0.000 1.509 241 G CA -0.907 44.213 45.100 0.033 0.000 0.806 241 G HN 0.522 nan 8.290 nan 0.000 0.546 242 P HA 0.504 nan 4.420 nan 0.000 0.274 242 P C 1.063 178.382 177.300 0.033 0.000 1.237 242 P CA 1.419 64.537 63.100 0.029 0.000 0.793 242 P CB 1.255 32.985 31.700 0.050 0.000 0.977 243 G N 1.283 110.150 108.800 0.112 0.000 2.528 243 G HA2 -0.159 3.802 3.960 0.001 0.000 0.262 243 G HA3 -0.159 3.802 3.960 0.001 0.000 0.262 243 G C -0.972 173.854 174.900 -0.124 0.000 1.200 243 G CA 0.639 45.804 45.100 0.108 0.000 0.951 243 G HN 0.863 nan 8.290 nan 0.000 0.566 244 D N -0.350 119.766 120.400 -0.474 0.000 2.654 244 D HA 0.653 5.293 4.640 0.001 0.000 0.231 244 D C -2.849 173.160 176.300 -0.486 0.000 1.239 244 D CA -0.815 52.761 54.000 -0.706 0.000 0.790 244 D CB 1.989 41.884 40.800 -1.508 0.000 1.480 244 D HN 0.393 nan 8.370 nan 0.000 0.442 245 P HA 0.574 nan 4.420 nan 0.000 0.293 245 P C -1.239 175.890 177.300 -0.284 0.000 1.291 245 P CA -0.657 62.241 63.100 -0.336 0.000 0.867 245 P CB 1.512 32.989 31.700 -0.371 0.000 1.074 246 A N 3.799 126.491 122.820 -0.213 0.000 2.340 246 A HA 0.461 4.781 4.320 0.001 0.000 0.268 246 A C -1.432 176.062 177.584 -0.150 0.000 1.100 246 A CA -1.288 50.650 52.037 -0.165 0.000 0.803 246 A CB -0.423 18.505 19.000 -0.119 0.000 1.043 246 A HN 0.357 nan 8.150 nan 0.000 0.488 247 P HA -0.174 nan 4.420 nan 0.000 0.219 247 P C 0.864 178.097 177.300 -0.111 0.000 1.146 247 P CA 1.206 64.232 63.100 -0.123 0.000 0.808 247 P CB 0.122 31.761 31.700 -0.102 0.000 0.779 248 D N 0.329 120.672 120.400 -0.094 0.000 2.108 248 D HA -0.133 4.507 4.640 0.001 0.000 0.190 248 D C 0.670 176.932 176.300 -0.064 0.000 0.995 248 D CA 1.140 55.096 54.000 -0.073 0.000 0.834 248 D CB -0.603 40.160 40.800 -0.062 0.000 0.967 248 D HN 0.309 nan 8.370 nan 0.000 0.446 249 D N -0.649 119.720 120.400 -0.052 0.000 2.443 249 D HA -0.181 4.460 4.640 0.001 0.000 0.234 249 D C 1.041 177.345 176.300 0.005 0.000 1.172 249 D CA -0.134 53.872 54.000 0.010 0.000 0.878 249 D CB 0.631 41.428 40.800 -0.007 0.000 1.204 249 D HN 0.124 nan 8.370 nan 0.000 0.453 250 Y N 1.826 122.072 120.300 -0.089 0.000 2.062 250 Y HA -0.332 4.219 4.550 0.001 0.000 0.273 250 Y C 2.785 178.620 175.900 -0.107 0.000 1.206 250 Y CA 2.518 60.574 58.100 -0.074 0.000 1.125 250 Y CB -1.087 37.358 38.460 -0.025 0.000 0.951 250 Y HN 0.685 nan 8.280 nan 0.000 0.501 251 A N 0.012 122.850 122.820 0.030 0.000 1.908 251 A HA -0.204 4.116 4.320 0.001 0.000 0.218 251 A C 2.306 179.774 177.584 -0.194 0.000 1.181 251 A CA 1.980 53.950 52.037 -0.112 0.000 0.627 251 A CB -1.087 17.803 19.000 -0.183 0.000 0.818 251 A HN 0.520 nan 8.150 nan 0.000 0.445 252 I N -0.530 119.925 120.570 -0.192 0.000 2.361 252 I HA -0.220 3.950 4.170 0.001 0.000 0.251 252 I C 2.518 178.520 176.117 -0.191 0.000 1.133 252 I CA 1.792 62.975 61.300 -0.194 0.000 1.413 252 I CB -1.040 36.853 38.000 -0.178 0.000 1.073 252 I HN 0.284 nan 8.210 nan 0.000 0.424 253 T N 1.086 115.520 114.554 -0.201 0.000 2.643 253 T HA -0.145 4.205 4.350 0.001 0.000 0.264 253 T C 2.092 176.638 174.700 -0.256 0.000 1.045 253 T CA 1.686 63.652 62.100 -0.224 0.000 1.155 253 T CB -0.283 68.420 68.868 -0.275 0.000 0.863 253 T HN 0.487 nan 8.240 nan 0.000 0.420 254 A N 0.656 123.308 122.820 -0.280 0.000 1.972 254 A HA -0.024 4.296 4.320 0.001 0.000 0.219 254 A C 2.269 179.481 177.584 -0.621 0.000 1.169 254 A CA 1.192 52.966 52.037 -0.437 0.000 0.635 254 A CB -0.808 17.994 19.000 -0.331 0.000 0.810 254 A HN 0.521 nan 8.150 nan 0.000 0.446 255 I N -0.695 119.683 120.570 -0.319 0.000 2.127 255 I HA -0.345 3.825 4.170 0.001 0.000 0.241 255 I C 2.781 178.831 176.117 -0.113 0.000 1.075 255 I CA 1.795 63.030 61.300 -0.108 0.000 1.334 255 I CB -0.379 37.572 38.000 -0.082 0.000 1.040 255 I HN 0.401 nan 8.210 nan 0.000 0.405 256 Q N 0.245 119.954 119.800 -0.151 0.000 2.152 256 Q HA -0.300 4.040 4.340 0.001 0.000 0.206 256 Q C 2.161 178.089 176.000 -0.120 0.000 0.985 256 Q CA 1.766 57.501 55.803 -0.113 0.000 0.863 256 Q CB -0.055 28.608 28.738 -0.124 0.000 0.904 256 Q HN 0.285 nan 8.270 nan 0.000 0.422 257 K N -0.078 120.181 120.400 -0.234 0.000 2.002 257 K HA -0.137 4.184 4.320 0.001 0.000 0.209 257 K C 1.586 178.115 176.600 -0.119 0.000 1.048 257 K CA 1.402 57.549 56.287 -0.233 0.000 0.930 257 K CB -0.264 31.998 32.500 -0.397 0.000 0.714 257 K HN 0.096 nan 8.250 nan 0.000 0.438 258 F N 0.765 120.708 119.950 -0.012 0.000 2.192 258 F HA -0.136 4.391 4.527 0.001 0.000 0.301 258 F C 1.698 177.494 175.800 -0.008 0.000 1.079 258 F CA 0.948 58.946 58.000 -0.003 0.000 1.303 258 F CB -0.604 38.395 39.000 -0.001 0.000 1.024 258 F HN -0.012 nan 8.300 nan 0.000 0.494 259 L N -0.686 120.631 121.223 0.157 0.000 2.552 259 L HA -0.085 4.255 4.340 0.001 0.000 0.227 259 L C 1.884 178.793 176.870 0.064 0.000 1.146 259 L CA 0.719 55.616 54.840 0.095 0.000 0.858 259 L CB -0.443 41.647 42.059 0.050 0.000 0.969 259 L HN 0.176 nan 8.230 nan 0.000 0.451 260 E N -0.630 119.601 120.200 0.053 0.000 2.250 260 E HA -0.058 4.292 4.350 0.001 0.000 0.192 260 E C 1.209 177.846 176.600 0.061 0.000 0.986 260 E CA 0.535 56.957 56.400 0.037 0.000 0.849 260 E CB 0.323 30.030 29.700 0.012 0.000 0.797 260 E HN 0.419 nan 8.360 nan 0.000 0.482 261 T N -1.353 113.254 114.554 0.089 0.000 2.770 261 T HA 0.073 4.424 4.350 0.001 0.000 0.281 261 T C 0.532 175.289 174.700 0.095 0.000 0.981 261 T CA -0.577 61.587 62.100 0.106 0.000 0.955 261 T CB 1.008 69.961 68.868 0.142 0.000 1.060 261 T HN -0.272 nan 8.240 nan 0.000 0.531 262 D N 0.122 120.589 120.400 0.112 0.000 2.463 262 D HA 0.314 4.954 4.640 0.001 0.000 0.224 262 D C 0.091 176.349 176.300 -0.069 0.000 1.174 262 D CA -0.144 53.923 54.000 0.112 0.000 0.829 262 D CB -0.258 40.675 40.800 0.222 0.000 0.993 262 D HN 0.546 nan 8.370 nan 0.000 0.497 263 I N 1.684 122.137 120.570 -0.194 0.000 2.428 263 I HA 0.217 4.387 4.170 0.001 0.000 0.289 263 I C -2.128 173.825 176.117 -0.274 0.000 1.019 263 I CA -1.973 59.005 61.300 -0.537 0.000 1.351 263 I CB 0.865 38.596 38.000 -0.449 0.000 1.412 263 I HN -0.286 nan 8.210 nan 0.000 0.513 264 P HA 0.200 nan 4.420 nan 0.000 0.276 264 P C -0.777 176.617 177.300 0.156 0.000 1.235 264 P CA -0.148 62.932 63.100 -0.033 0.000 0.772 264 P CB 0.994 32.646 31.700 -0.079 0.000 0.871 265 V N 4.858 124.897 119.914 0.207 0.000 2.540 265 V HA 0.538 4.659 4.120 0.001 0.000 0.302 265 V C -0.692 175.461 176.094 0.098 0.000 1.035 265 V CA -0.445 61.942 62.300 0.145 0.000 0.873 265 V CB 1.522 33.370 31.823 0.042 0.000 0.992 265 V HN 0.399 nan 8.190 nan 0.000 0.428 266 F N 3.076 122.789 119.950 -0.395 0.000 2.557 266 F HA 0.856 5.383 4.527 0.001 0.000 0.316 266 F C 0.125 175.520 175.800 -0.675 0.000 1.141 266 F CA -0.984 56.545 58.000 -0.785 0.000 0.922 266 F CB 1.924 40.070 39.000 -1.423 0.000 1.194 266 F HN 0.582 nan 8.300 nan 0.000 0.443 267 G N 6.166 114.374 108.800 -0.987 0.000 2.566 267 G HA2 0.656 4.616 3.960 0.001 0.000 0.311 267 G HA3 0.656 4.616 3.960 0.001 0.000 0.311 267 G C -1.736 172.561 174.900 -1.005 0.000 1.322 267 G CA -0.700 43.820 45.100 -0.967 0.000 0.969 267 G HN 0.632 nan 8.290 nan 0.000 0.490 268 I N 1.879 121.934 120.570 -0.859 0.000 2.389 268 I HA 0.297 4.467 4.170 0.001 0.000 0.288 268 I C 0.971 176.807 176.117 -0.468 0.000 0.999 268 I CA -0.271 60.660 61.300 -0.616 0.000 1.129 268 I CB 1.297 39.019 38.000 -0.462 0.000 1.288 268 I HN 0.919 nan 8.210 nan 0.000 0.444 269 C N 4.411 123.431 119.300 -0.467 0.000 1.440 269 C HA -0.337 4.123 4.460 0.001 0.000 0.081 269 C C 2.048 176.905 174.990 -0.222 0.000 0.614 269 C CA 1.433 60.220 59.018 -0.384 0.000 0.721 269 C CB -1.579 25.893 27.740 -0.447 0.000 3.213 269 C HN 0.887 nan 8.230 nan 0.000 1.086 270 L N 2.138 123.249 121.223 -0.186 0.000 2.079 270 L HA 0.181 4.521 4.340 0.001 0.000 0.210 270 L C 2.397 179.115 176.870 -0.252 0.000 1.081 270 L CA 3.263 57.986 54.840 -0.195 0.000 0.752 270 L CB -0.986 40.972 42.059 -0.168 0.000 0.896 270 L HN 0.861 nan 8.230 nan 0.000 0.433 271 G N -1.892 106.763 108.800 -0.242 0.000 2.432 271 G HA2 -0.374 3.587 3.960 0.001 0.000 0.219 271 G HA3 -0.374 3.587 3.960 0.001 0.000 0.219 271 G C 1.471 176.193 174.900 -0.296 0.000 1.135 271 G CA 1.042 45.967 45.100 -0.291 0.000 0.767 271 G HN 0.664 nan 8.290 nan 0.000 0.550 272 H N -0.057 118.781 119.070 -0.387 0.000 2.372 272 H HA 0.105 4.662 4.556 0.001 0.000 0.301 272 H C 2.538 177.707 175.328 -0.264 0.000 1.065 272 H CA 1.733 57.580 56.048 -0.335 0.000 1.364 272 H CB -0.134 29.417 29.762 -0.351 0.000 1.406 272 H HN 0.379 nan 8.280 nan 0.000 0.521 273 Q N 0.311 119.913 119.800 -0.330 0.000 2.030 273 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 273 Q C 2.489 178.282 176.000 -0.344 0.000 0.986 273 Q CA 1.913 57.496 55.803 -0.367 0.000 0.843 273 Q CB -0.148 28.434 28.738 -0.260 0.000 0.904 273 Q HN 0.477 nan 8.270 nan 0.000 0.420 274 L N 0.281 121.306 121.223 -0.331 0.000 2.081 274 L HA -0.227 4.113 4.340 0.001 0.000 0.212 274 L C 2.427 179.142 176.870 -0.258 0.000 1.080 274 L CA 0.818 55.468 54.840 -0.318 0.000 0.754 274 L CB -0.384 41.454 42.059 -0.369 0.000 0.893 274 L HN 0.334 nan 8.230 nan 0.000 0.433 275 L N -0.415 120.653 121.223 -0.259 0.000 2.156 275 L HA -0.060 4.281 4.340 0.001 0.000 0.208 275 L C 2.473 179.223 176.870 -0.199 0.000 1.095 275 L CA 1.739 56.459 54.840 -0.201 0.000 0.770 275 L CB -0.376 41.572 42.059 -0.185 0.000 0.914 275 L HN 0.085 nan 8.230 nan 0.000 0.439 276 A N -0.573 122.080 122.820 -0.278 0.000 1.970 276 A HA 0.014 4.334 4.320 0.001 0.000 0.216 276 A C 2.191 179.665 177.584 -0.184 0.000 1.170 276 A CA 1.226 53.120 52.037 -0.237 0.000 0.645 276 A CB -0.652 18.154 19.000 -0.323 0.000 0.816 276 A HN 0.478 nan 8.150 nan 0.000 0.447 277 L N -0.720 120.381 121.223 -0.202 0.000 2.056 277 L HA -0.169 4.172 4.340 0.001 0.000 0.207 277 L C 2.961 179.745 176.870 -0.143 0.000 1.078 277 L CA 1.135 55.872 54.840 -0.171 0.000 0.749 277 L CB -0.485 41.456 42.059 -0.197 0.000 0.901 277 L HN 0.430 nan 8.230 nan 0.000 0.433 278 A N -1.493 121.238 122.820 -0.148 0.000 2.172 278 A HA -0.100 4.220 4.320 0.001 0.000 0.216 278 A C 2.207 179.736 177.584 -0.092 0.000 1.154 278 A CA 1.471 53.434 52.037 -0.123 0.000 0.701 278 A CB -0.229 18.697 19.000 -0.123 0.000 0.789 278 A HN 0.349 nan 8.150 nan 0.000 0.465 279 S N -1.750 113.896 115.700 -0.089 0.000 2.539 279 S HA 0.407 4.878 4.470 0.001 0.000 0.221 279 S C 0.999 175.565 174.600 -0.057 0.000 0.987 279 S CA 0.523 58.687 58.200 -0.060 0.000 0.929 279 S CB 0.357 63.529 63.200 -0.047 0.000 0.832 279 S HN 1.575 nan 8.310 nan 0.000 0.492 280 G N 1.607 110.364 108.800 -0.073 0.000 2.255 280 G HA2 -0.011 3.950 3.960 0.001 0.000 0.239 280 G HA3 -0.011 3.950 3.960 0.001 0.000 0.239 280 G C -0.108 174.753 174.900 -0.064 0.000 1.083 280 G CA -0.017 45.045 45.100 -0.065 0.000 0.826 280 G HN 0.775 nan 8.290 nan 0.000 0.493 281 A N -0.287 122.483 122.820 -0.083 0.000 2.386 281 A HA 0.920 5.240 4.320 0.001 0.000 0.308 281 A C 0.086 177.616 177.584 -0.090 0.000 1.128 281 A CA -0.784 51.205 52.037 -0.080 0.000 0.789 281 A CB 1.376 20.322 19.000 -0.091 0.000 1.325 281 A HN 0.341 nan 8.150 nan 0.000 0.437 282 K N 0.910 121.265 120.400 -0.074 0.000 2.156 282 K HA 0.575 4.895 4.320 0.001 0.000 0.254 282 K C -0.479 176.079 176.600 -0.071 0.000 0.950 282 K CA -0.364 55.881 56.287 -0.071 0.000 0.849 282 K CB 1.772 34.242 32.500 -0.049 0.000 1.100 282 K HN 0.838 nan 8.250 nan 0.000 0.434 283 T N -1.856 112.655 114.554 -0.072 0.000 2.895 283 T HA 0.566 4.916 4.350 0.001 0.000 0.283 283 T C 0.066 174.775 174.700 0.016 0.000 1.014 283 T CA -0.760 61.314 62.100 -0.044 0.000 1.037 283 T CB 1.263 70.079 68.868 -0.087 0.000 1.006 283 T HN 0.433 nan 8.240 nan 0.000 0.468 284 V N 0.056 120.012 119.914 0.071 0.000 3.074 284 V HA 0.726 4.847 4.120 0.001 0.000 0.314 284 V C -0.588 175.613 176.094 0.179 0.000 1.117 284 V CA -1.307 61.049 62.300 0.094 0.000 1.014 284 V CB 1.899 33.736 31.823 0.024 0.000 1.057 284 V HN 1.100 nan 8.190 nan 0.000 0.438 285 K N 2.800 123.259 120.400 0.097 0.000 2.211 285 K HA 0.544 4.864 4.320 0.001 0.000 0.275 285 K C -0.493 175.992 176.600 -0.192 0.000 1.024 285 K CA -0.631 55.572 56.287 -0.141 0.000 0.887 285 K CB 1.396 33.798 32.500 -0.162 0.000 1.084 285 K HN 0.844 nan 8.250 nan 0.000 0.463 286 M N 3.388 122.803 119.600 -0.308 0.000 2.250 286 M HA 0.039 4.519 4.480 0.001 0.000 0.344 286 M C 1.452 177.595 176.300 -0.262 0.000 1.150 286 M CA 0.271 55.392 55.300 -0.298 0.000 1.147 286 M CB 1.157 33.501 32.600 -0.425 0.000 1.498 286 M HN 0.655 nan 8.290 nan 0.000 0.461 287 K N 2.077 122.338 120.400 -0.233 0.000 2.015 287 K HA -0.232 4.089 4.320 0.001 0.000 0.220 287 K C 0.990 177.576 176.600 -0.023 0.000 1.055 287 K CA 2.694 58.911 56.287 -0.117 0.000 0.951 287 K CB -0.017 32.441 32.500 -0.070 0.000 0.725 287 K HN 0.718 nan 8.250 nan 0.000 0.449 288 F N -3.089 116.837 119.950 -0.040 0.000 2.876 288 F HA 0.456 4.983 4.527 0.001 0.000 0.344 288 F C 0.602 176.366 175.800 -0.059 0.000 1.029 288 F CA 0.103 58.088 58.000 -0.024 0.000 1.154 288 F CB 0.341 39.389 39.000 0.080 0.000 1.040 288 F HN 0.264 nan 8.300 nan 0.000 0.576 289 G N 1.057 109.596 108.800 -0.434 0.000 2.615 289 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 289 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 289 G C -1.240 173.451 174.900 -0.347 0.000 1.339 289 G CA -0.356 44.446 45.100 -0.497 0.000 0.884 289 G HN 0.778 nan 8.290 nan 0.000 0.559 290 H N 0.213 118.878 119.070 -0.675 0.000 2.906 290 H HA 0.559 5.116 4.556 0.001 0.000 0.324 290 H C -1.063 173.930 175.328 -0.559 0.000 0.973 290 H CA -0.611 55.210 56.048 -0.378 0.000 1.321 290 H CB 1.283 30.814 29.762 -0.385 0.000 1.535 290 H HN 0.591 nan 8.280 nan 0.000 0.518 291 H N 2.213 121.344 119.070 0.102 0.000 2.917 291 H HA 0.540 5.096 4.556 0.001 0.000 0.279 291 H C 0.047 175.460 175.328 0.142 0.000 1.211 291 H CA -0.549 55.553 56.048 0.089 0.000 1.534 291 H CB 1.536 31.317 29.762 0.033 0.000 1.581 291 H HN 0.925 nan 8.280 nan 0.000 0.510 292 G N -0.181 108.775 108.800 0.259 0.000 2.349 292 G HA2 0.414 4.375 3.960 0.001 0.000 0.294 292 G HA3 0.414 4.375 3.960 0.001 0.000 0.294 292 G C -0.298 174.729 174.900 0.211 0.000 1.380 292 G CA -0.305 44.944 45.100 0.247 0.000 0.811 292 G HN 0.538 nan 8.290 nan 0.000 0.519 293 G N -0.567 108.344 108.800 0.185 0.000 4.044 293 G HA2 0.415 4.375 3.960 0.001 0.000 0.297 293 G HA3 0.415 4.375 3.960 0.001 0.000 0.297 293 G C 0.306 175.289 174.900 0.140 0.000 1.101 293 G CA 0.403 45.593 45.100 0.151 0.000 0.884 293 G HN 0.960 nan 8.290 nan 0.000 0.538 294 N N -1.245 117.556 118.700 0.167 0.000 2.307 294 N HA 0.067 4.807 4.740 0.001 0.000 0.248 294 N C -0.471 175.040 175.510 0.001 0.000 1.322 294 N CA -0.676 52.441 53.050 0.112 0.000 0.861 294 N CB -0.665 37.917 38.487 0.159 0.000 1.303 294 N HN 0.311 nan 8.380 nan 0.000 0.498 295 H N 2.565 121.573 119.070 -0.104 0.000 2.944 295 H HA 0.242 4.799 4.556 0.001 0.000 0.278 295 H C -2.191 172.879 175.328 -0.430 0.000 1.083 295 H CA -1.376 54.416 56.048 -0.427 0.000 1.479 295 H CB 0.906 30.541 29.762 -0.212 0.000 1.486 295 H HN 0.093 nan 8.280 nan 0.000 0.493 296 P HA -0.013 nan 4.420 nan 0.000 0.271 296 P C -0.939 176.341 177.300 -0.034 0.000 1.233 296 P CA 0.002 62.943 63.100 -0.265 0.000 0.764 296 P CB 1.037 32.525 31.700 -0.353 0.000 0.825 297 V N 4.953 124.907 119.914 0.067 0.000 2.444 297 V HA 0.324 4.444 4.120 0.001 0.000 0.294 297 V C 0.429 176.632 176.094 0.181 0.000 1.022 297 V CA -0.675 61.713 62.300 0.147 0.000 0.850 297 V CB 1.738 33.689 31.823 0.213 0.000 0.992 297 V HN 0.434 nan 8.190 nan 0.000 0.426 298 K N 3.407 123.913 120.400 0.175 0.000 2.183 298 K HA 0.309 4.630 4.320 0.001 0.000 0.274 298 K C -0.444 176.272 176.600 0.194 0.000 1.009 298 K CA -0.576 55.803 56.287 0.154 0.000 0.888 298 K CB 1.104 33.659 32.500 0.092 0.000 1.078 298 K HN 0.707 nan 8.250 nan 0.000 0.459 299 D N 4.842 125.329 120.400 0.145 0.000 2.336 299 D HA -0.019 4.622 4.640 0.001 0.000 0.249 299 D C 1.146 177.389 176.300 -0.095 0.000 1.213 299 D CA -0.371 53.573 54.000 -0.092 0.000 0.870 299 D CB 1.279 42.056 40.800 -0.038 0.000 1.076 299 D HN 0.413 nan 8.370 nan 0.000 0.483 300 V N 1.925 121.765 119.914 -0.123 0.000 2.626 300 V HA -0.113 4.007 4.120 0.001 0.000 0.252 300 V C 1.853 177.909 176.094 -0.065 0.000 1.067 300 V CA 1.187 63.454 62.300 -0.056 0.000 1.081 300 V CB -0.642 31.166 31.823 -0.026 0.000 0.686 300 V HN 0.410 nan 8.190 nan 0.000 0.468 301 E N 0.891 121.027 120.200 -0.108 0.000 2.072 301 E HA -0.141 4.209 4.350 0.001 0.000 0.191 301 E C 2.049 178.608 176.600 -0.068 0.000 0.985 301 E CA 1.710 58.056 56.400 -0.091 0.000 0.801 301 E CB -0.047 29.580 29.700 -0.121 0.000 0.750 301 E HN 0.682 nan 8.360 nan 0.000 0.452 302 K N -0.312 120.048 120.400 -0.066 0.000 2.355 302 K HA 0.111 4.431 4.320 0.001 0.000 0.198 302 K C 0.080 176.668 176.600 -0.021 0.000 1.039 302 K CA 0.171 56.434 56.287 -0.040 0.000 1.075 302 K CB 0.523 33.002 32.500 -0.035 0.000 0.870 302 K HN -0.046 nan 8.250 nan 0.000 0.540 303 N N 0.895 119.583 118.700 -0.019 0.000 2.746 303 N HA -0.147 4.594 4.740 0.001 0.000 0.250 303 N C -1.167 174.350 175.510 0.012 0.000 1.055 303 N CA 0.747 53.797 53.050 -0.001 0.000 0.699 303 N CB -1.210 37.277 38.487 0.000 0.000 0.919 303 N HN 0.141 nan 8.380 nan 0.000 0.548 304 V N -3.003 116.923 119.914 0.021 0.000 3.078 304 V HA 0.891 5.011 4.120 0.001 0.000 0.311 304 V C 0.150 176.278 176.094 0.055 0.000 1.138 304 V CA -0.958 61.362 62.300 0.033 0.000 1.007 304 V CB 2.394 34.234 31.823 0.028 0.000 1.045 304 V HN -0.035 nan 8.190 nan 0.000 0.432 305 V N 3.686 123.632 119.914 0.052 0.000 2.483 305 V HA 0.642 4.762 4.120 0.001 0.000 0.295 305 V C 0.041 176.173 176.094 0.062 0.000 1.035 305 V CA -0.382 61.953 62.300 0.059 0.000 0.896 305 V CB 1.479 33.325 31.823 0.037 0.000 0.986 305 V HN 0.984 nan 8.190 nan 0.000 0.447 306 M N 5.045 124.694 119.600 0.081 0.000 2.393 306 M HA 0.650 5.130 4.480 0.001 0.000 0.316 306 M C -1.197 175.142 176.300 0.066 0.000 1.087 306 M CA -0.756 54.590 55.300 0.076 0.000 0.937 306 M CB 2.280 34.931 32.600 0.084 0.000 1.668 306 M HN 0.220 nan 8.290 nan 0.000 0.438 307 I N 3.112 123.715 120.570 0.055 0.000 2.352 307 I HA 0.364 4.534 4.170 0.001 0.000 0.290 307 I C 0.416 176.586 176.117 0.089 0.000 1.036 307 I CA 0.131 61.458 61.300 0.044 0.000 1.336 307 I CB 0.707 38.726 38.000 0.032 0.000 1.407 307 I HN 0.868 nan 8.210 nan 0.000 0.497 308 T N 2.362 116.980 114.554 0.106 0.000 2.916 308 T HA 0.806 5.157 4.350 0.001 0.000 0.292 308 T C -0.358 174.437 174.700 0.159 0.000 1.064 308 T CA -0.953 61.240 62.100 0.155 0.000 1.011 308 T CB 2.221 71.204 68.868 0.191 0.000 1.152 308 T HN 0.635 nan 8.240 nan 0.000 0.510 309 A N 2.169 125.097 122.820 0.180 0.000 2.276 309 A HA 0.654 4.974 4.320 0.001 0.000 0.300 309 A C -0.075 177.621 177.584 0.187 0.000 1.235 309 A CA -0.617 51.523 52.037 0.172 0.000 0.867 309 A CB 0.304 19.406 19.000 0.170 0.000 1.137 309 A HN 0.687 nan 8.150 nan 0.000 0.527 310 Q N 1.226 121.123 119.800 0.161 0.000 2.394 310 Q HA 0.432 4.772 4.340 0.001 0.000 0.273 310 Q C -1.266 174.812 176.000 0.130 0.000 1.089 310 Q CA -0.632 55.278 55.803 0.177 0.000 0.812 310 Q CB 2.271 31.077 28.738 0.114 0.000 1.353 310 Q HN 0.761 nan 8.270 nan 0.000 0.438 311 N N 1.423 120.217 118.700 0.156 0.000 2.785 311 N HA 0.111 4.851 4.740 0.001 0.000 0.224 311 N C -2.097 173.375 175.510 -0.064 0.000 1.448 311 N CA -0.206 52.814 53.050 -0.049 0.000 0.748 311 N CB 0.179 38.581 38.487 -0.141 0.000 1.385 311 N HN 0.730 nan 8.380 nan 0.000 0.538 312 H N -2.333 116.472 119.070 -0.442 0.000 2.954 312 H HA 0.578 5.134 4.556 0.001 0.000 0.361 312 H C 0.551 175.678 175.328 -0.335 0.000 1.122 312 H CA -1.082 54.799 56.048 -0.278 0.000 1.217 312 H CB 1.264 30.916 29.762 -0.183 0.000 1.776 312 H HN 0.042 nan 8.280 nan 0.000 0.533 313 G N 1.787 110.468 108.800 -0.197 0.000 2.662 313 G HA2 0.125 4.086 3.960 0.001 0.000 0.212 313 G HA3 0.125 4.086 3.960 0.001 0.000 0.212 313 G C -0.383 174.197 174.900 -0.533 0.000 1.141 313 G CA -0.044 44.833 45.100 -0.372 0.000 0.797 313 G HN 0.381 nan 8.290 nan 0.000 0.531 314 F N 0.300 120.217 119.950 -0.055 0.000 2.507 314 F HA 0.757 5.285 4.527 0.001 0.000 0.327 314 F C 0.314 176.128 175.800 0.023 0.000 1.068 314 F CA -1.071 56.903 58.000 -0.044 0.000 0.965 314 F CB 2.301 41.270 39.000 -0.053 0.000 1.192 314 F HN 0.080 nan 8.300 nan 0.000 0.476 315 A N 0.913 123.824 122.820 0.151 0.000 2.475 315 A HA 0.707 5.027 4.320 0.001 0.000 0.301 315 A C -1.393 176.205 177.584 0.024 0.000 1.059 315 A CA -0.798 51.283 52.037 0.074 0.000 0.710 315 A CB 1.230 20.244 19.000 0.024 0.000 1.288 315 A HN 0.498 nan 8.150 nan 0.000 0.408 316 V N 2.500 122.410 119.914 -0.007 0.000 2.485 316 V HA 0.050 4.170 4.120 0.001 0.000 0.287 316 V C 0.343 176.422 176.094 -0.025 0.000 1.022 316 V CA 0.054 62.321 62.300 -0.056 0.000 1.067 316 V CB 0.744 32.482 31.823 -0.142 0.000 0.967 316 V HN 0.878 nan 8.190 nan 0.000 0.479 317 D N 4.028 124.409 120.400 -0.032 0.000 2.412 317 D HA -0.033 4.608 4.640 0.001 0.000 0.257 317 D C 1.113 177.407 176.300 -0.010 0.000 1.217 317 D CA 0.375 54.365 54.000 -0.017 0.000 0.897 317 D CB 0.929 41.718 40.800 -0.018 0.000 1.132 317 D HN 0.766 nan 8.370 nan 0.000 0.493 318 E N 3.301 123.504 120.200 0.005 0.000 2.107 318 E HA -0.180 4.170 4.350 0.001 0.000 0.191 318 E C 1.664 178.268 176.600 0.007 0.000 0.982 318 E CA 0.873 57.281 56.400 0.013 0.000 0.809 318 E CB 0.100 29.817 29.700 0.028 0.000 0.756 318 E HN 0.566 nan 8.360 nan 0.000 0.459 319 A N 0.714 123.537 122.820 0.005 0.000 1.908 319 A HA -0.175 4.145 4.320 0.001 0.000 0.218 319 A C 2.317 179.899 177.584 -0.004 0.000 1.181 319 A CA 2.028 54.066 52.037 0.002 0.000 0.627 319 A CB -1.111 17.890 19.000 0.002 0.000 0.818 319 A HN 0.447 nan 8.150 nan 0.000 0.445 320 T N -2.351 112.197 114.554 -0.011 0.000 3.434 320 T HA 0.392 4.743 4.350 0.001 0.000 0.249 320 T C 0.083 174.770 174.700 -0.022 0.000 1.050 320 T CA -0.240 61.849 62.100 -0.019 0.000 0.952 320 T CB -0.720 68.131 68.868 -0.028 0.000 1.046 320 T HN 0.043 nan 8.240 nan 0.000 0.590 321 L N 3.427 124.642 121.223 -0.013 0.000 2.278 321 L HA 0.438 4.778 4.340 0.001 0.000 0.287 321 L C -1.976 174.890 176.870 -0.007 0.000 1.072 321 L CA -2.062 52.771 54.840 -0.011 0.000 0.819 321 L CB 0.654 42.714 42.059 0.001 0.000 1.176 321 L HN 0.092 nan 8.230 nan 0.000 0.435 322 P HA -0.011 nan 4.420 nan 0.000 0.270 322 P C -0.048 177.255 177.300 0.004 0.000 1.221 322 P CA -0.024 63.072 63.100 -0.007 0.000 0.788 322 P CB 0.599 32.292 31.700 -0.012 0.000 0.904 323 A N 1.384 124.207 122.820 0.005 0.000 2.169 323 A HA -0.092 4.229 4.320 0.001 0.000 0.212 323 A C 1.471 179.066 177.584 0.018 0.000 1.153 323 A CA 1.058 53.102 52.037 0.010 0.000 0.756 323 A CB -1.291 17.712 19.000 0.006 0.000 0.813 323 A HN 0.796 nan 8.150 nan 0.000 0.471 324 N N -1.078 117.634 118.700 0.020 0.000 2.398 324 N HA 0.193 4.933 4.740 0.001 0.000 0.188 324 N C -0.134 175.408 175.510 0.054 0.000 1.122 324 N CA -0.099 52.970 53.050 0.033 0.000 0.866 324 N CB 0.110 38.614 38.487 0.029 0.000 0.970 324 N HN 0.301 nan 8.380 nan 0.000 0.462 325 L N 2.354 123.605 121.223 0.047 0.000 2.294 325 L HA 0.391 4.732 4.340 0.001 0.000 0.283 325 L C -0.388 176.523 176.870 0.067 0.000 1.015 325 L CA -0.966 53.913 54.840 0.065 0.000 0.831 325 L CB 1.206 43.287 42.059 0.037 0.000 1.217 325 L HN 0.326 nan 8.230 nan 0.000 0.420 326 R N 2.970 123.528 120.500 0.097 0.000 2.407 326 R HA 0.591 4.932 4.340 0.001 0.000 0.303 326 R C -1.017 175.350 176.300 0.112 0.000 0.981 326 R CA -0.777 55.372 56.100 0.081 0.000 0.905 326 R CB 1.493 31.825 30.300 0.053 0.000 1.099 326 R HN 0.206 nan 8.270 nan 0.000 0.459 327 V N 3.304 123.269 119.914 0.085 0.000 2.485 327 V HA 0.007 4.127 4.120 0.001 0.000 0.287 327 V C 1.403 177.551 176.094 0.089 0.000 1.022 327 V CA 0.607 62.967 62.300 0.099 0.000 1.067 327 V CB 0.857 32.722 31.823 0.070 0.000 0.967 327 V HN 1.123 nan 8.190 nan 0.000 0.479 328 T N 0.832 115.470 114.554 0.140 0.000 3.000 328 T HA 0.214 4.565 4.350 0.001 0.000 0.248 328 T C 0.375 174.955 174.700 -0.201 0.000 1.034 328 T CA 0.217 62.328 62.100 0.020 0.000 1.060 328 T CB 0.123 69.061 68.868 0.117 0.000 0.983 328 T HN 0.699 nan 8.240 nan 0.000 0.482 329 H N -0.190 118.968 119.070 0.147 0.000 3.046 329 H HA 0.756 5.313 4.556 0.001 0.000 0.363 329 H C -1.222 174.157 175.328 0.085 0.000 1.203 329 H CA -0.875 55.259 56.048 0.143 0.000 1.169 329 H CB 1.798 31.721 29.762 0.268 0.000 1.851 329 H HN 0.087 nan 8.280 nan 0.000 0.546 330 K N 0.426 120.953 120.400 0.212 0.000 2.482 330 K HA 0.520 4.841 4.320 0.001 0.000 0.257 330 K C -0.617 176.062 176.600 0.132 0.000 0.969 330 K CA -1.041 55.327 56.287 0.135 0.000 0.842 330 K CB 2.825 35.390 32.500 0.109 0.000 1.359 330 K HN 0.490 nan 8.250 nan 0.000 0.441 331 S N 1.247 117.027 115.700 0.134 0.000 2.549 331 S HA 0.109 4.580 4.470 0.001 0.000 0.279 331 S C 0.628 175.330 174.600 0.169 0.000 1.321 331 S CA -0.438 57.873 58.200 0.184 0.000 1.054 331 S CB 0.335 63.733 63.200 0.329 0.000 0.899 331 S HN 0.484 nan 8.310 nan 0.000 0.497 332 L N 5.064 126.356 121.223 0.115 0.000 2.567 332 L HA 0.332 4.673 4.340 0.001 0.000 0.225 332 L C 1.245 178.215 176.870 0.166 0.000 1.119 332 L CA 0.838 55.731 54.840 0.088 0.000 0.871 332 L CB -0.823 41.246 42.059 0.017 0.000 1.036 332 L HN 0.692 nan 8.230 nan 0.000 0.459 333 F N 0.400 120.363 119.950 0.022 0.000 2.220 333 F HA -0.023 4.504 4.527 0.001 0.000 0.290 333 F C 1.981 177.813 175.800 0.053 0.000 1.080 333 F CA 1.254 59.215 58.000 -0.065 0.000 1.318 333 F CB -0.275 38.507 39.000 -0.363 0.000 1.063 333 F HN 0.331 nan 8.300 nan 0.000 0.498 334 D N -3.049 117.562 120.400 0.351 0.000 2.514 334 D HA 0.213 4.853 4.640 0.001 0.000 0.225 334 D C 1.625 178.040 176.300 0.191 0.000 1.159 334 D CA 0.907 55.058 54.000 0.253 0.000 0.823 334 D CB 0.097 41.060 40.800 0.270 0.000 1.097 334 D HN 0.299 nan 8.370 nan 0.000 0.519 335 G N 0.685 109.603 108.800 0.197 0.000 2.176 335 G HA2 -0.284 3.676 3.960 0.001 0.000 0.253 335 G HA3 -0.284 3.676 3.960 0.001 0.000 0.253 335 G C 0.572 175.547 174.900 0.125 0.000 0.979 335 G CA 0.581 45.764 45.100 0.140 0.000 0.641 335 G HN 0.864 nan 8.290 nan 0.000 0.530 336 T N -0.918 113.730 114.554 0.156 0.000 2.903 336 T HA 0.466 4.816 4.350 0.001 0.000 0.314 336 T C 0.707 175.462 174.700 0.091 0.000 1.078 336 T CA -0.001 62.169 62.100 0.115 0.000 1.114 336 T CB 1.758 70.692 68.868 0.110 0.000 0.987 336 T HN 1.091 nan 8.240 nan 0.000 0.548 337 L N 2.381 123.640 121.223 0.060 0.000 2.513 337 L HA 0.168 4.509 4.340 0.001 0.000 0.272 337 L C 1.247 178.108 176.870 -0.015 0.000 1.187 337 L CA 0.567 55.440 54.840 0.055 0.000 0.895 337 L CB 0.332 42.433 42.059 0.069 0.000 1.147 337 L HN 0.706 nan 8.230 nan 0.000 0.483 338 Q N 3.471 123.249 119.800 -0.036 0.000 2.391 338 Q HA 0.396 4.737 4.340 0.001 0.000 0.243 338 Q C 0.291 176.076 176.000 -0.358 0.000 0.874 338 Q CA 0.669 56.301 55.803 -0.285 0.000 0.950 338 Q CB 1.314 29.913 28.738 -0.232 0.000 1.103 338 Q HN 0.814 nan 8.270 nan 0.000 0.544 339 G N 1.062 109.921 108.800 0.099 0.000 2.720 339 G HA2 0.626 4.587 3.960 0.001 0.000 0.295 339 G HA3 0.626 4.587 3.960 0.001 0.000 0.295 339 G C -1.145 173.981 174.900 0.377 0.000 1.437 339 G CA -0.557 44.720 45.100 0.296 0.000 0.886 339 G HN 0.093 nan 8.290 nan 0.000 0.509 340 I N -1.606 119.199 120.570 0.391 0.000 2.994 340 I HA 0.739 4.910 4.170 0.001 0.000 0.306 340 I C -1.776 174.566 176.117 0.375 0.000 1.195 340 I CA -1.193 60.299 61.300 0.320 0.000 1.001 340 I CB 2.954 41.085 38.000 0.219 0.000 1.244 340 I HN 0.536 nan 8.210 nan 0.000 0.437 341 H N 3.016 122.228 119.070 0.237 0.000 2.759 341 H HA 0.489 5.046 4.556 0.001 0.000 0.354 341 H C -1.173 174.246 175.328 0.152 0.000 1.074 341 H CA -0.743 55.453 56.048 0.247 0.000 1.226 341 H CB 2.387 32.277 29.762 0.214 0.000 1.648 341 H HN 0.531 nan 8.280 nan 0.000 0.529 342 R N 2.385 123.207 120.500 0.537 0.000 2.316 342 R HA 0.060 4.400 4.340 0.001 0.000 0.314 342 R C 1.074 177.529 176.300 0.259 0.000 1.069 342 R CA 0.322 56.602 56.100 0.299 0.000 0.959 342 R CB 0.403 30.840 30.300 0.227 0.000 0.987 342 R HN 0.806 nan 8.270 nan 0.000 0.446 343 T N -1.317 113.307 114.554 0.117 0.000 2.867 343 T HA -0.151 4.199 4.350 0.001 0.000 0.268 343 T C 1.151 175.877 174.700 0.043 0.000 1.057 343 T CA 1.284 63.405 62.100 0.034 0.000 1.136 343 T CB 0.013 68.892 68.868 0.020 0.000 0.874 343 T HN 0.582 nan 8.240 nan 0.000 0.466 344 D N 1.004 121.444 120.400 0.066 0.000 2.249 344 D HA 0.007 4.647 4.640 0.001 0.000 0.205 344 D C 0.906 177.255 176.300 0.081 0.000 0.962 344 D CA 0.647 54.682 54.000 0.059 0.000 0.860 344 D CB 0.108 40.937 40.800 0.048 0.000 0.955 344 D HN 0.290 nan 8.370 nan 0.000 0.505 345 K N 0.111 120.585 120.400 0.123 0.000 2.395 345 K HA 0.356 4.677 4.320 0.001 0.000 0.245 345 K C -2.604 174.128 176.600 0.222 0.000 1.017 345 K CA -1.884 54.486 56.287 0.139 0.000 0.852 345 K CB 2.150 34.718 32.500 0.113 0.000 1.311 345 K HN -0.170 nan 8.250 nan 0.000 0.452 346 P HA 0.213 nan 4.420 nan 0.000 0.212 346 P C -1.244 176.184 177.300 0.214 0.000 1.816 346 P CA -0.081 63.149 63.100 0.216 0.000 0.944 346 P CB -0.034 31.730 31.700 0.107 0.000 1.896 347 A N 1.689 124.648 122.820 0.233 0.000 2.422 347 A HA 0.847 5.167 4.320 0.001 0.000 0.302 347 A C -0.973 176.666 177.584 0.092 0.000 1.041 347 A CA -0.680 51.468 52.037 0.185 0.000 0.708 347 A CB 1.468 20.541 19.000 0.122 0.000 1.257 347 A HN 0.282 nan 8.150 nan 0.000 0.414 348 F N 0.156 119.995 119.950 -0.186 0.000 2.686 348 F HA 0.845 5.372 4.527 0.001 0.000 0.311 348 F C -0.380 175.491 175.800 0.117 0.000 1.128 348 F CA -0.359 57.539 58.000 -0.170 0.000 0.946 348 F CB 1.495 40.194 39.000 -0.502 0.000 1.336 348 F HN 0.853 nan 8.300 nan 0.000 0.457 349 S N 1.197 116.847 115.700 -0.083 0.000 2.607 349 S HA 0.804 5.274 4.470 0.001 0.000 0.273 349 S C -1.999 172.636 174.600 0.058 0.000 1.148 349 S CA -0.684 57.439 58.200 -0.128 0.000 0.833 349 S CB 2.352 65.520 63.200 -0.052 0.000 1.130 349 S HN 1.018 nan 8.310 nan 0.000 0.470 350 F N 1.390 121.092 119.950 -0.412 0.000 2.547 350 F HA 0.553 5.080 4.527 0.001 0.000 0.316 350 F C 1.000 176.300 175.800 -0.834 0.000 1.121 350 F CA -0.860 56.800 58.000 -0.565 0.000 0.911 350 F CB 2.482 41.259 39.000 -0.371 0.000 1.179 350 F HN 0.794 nan 8.300 nan 0.000 0.443 351 Q N 3.648 122.493 119.800 -1.590 0.000 2.084 351 Q HA 0.146 4.486 4.340 0.001 0.000 0.202 351 Q C 1.133 176.518 176.000 -1.025 0.000 0.978 351 Q CA 1.692 56.722 55.803 -1.288 0.000 0.844 351 Q CB -0.470 27.587 28.738 -1.134 0.000 0.898 351 Q HN 0.872 nan 8.270 nan 0.000 0.426 352 G N -0.942 107.125 108.800 -1.221 0.000 2.525 352 G HA2 0.078 4.038 3.960 0.001 0.000 0.276 352 G HA3 0.078 4.038 3.960 0.001 0.000 0.276 352 G C -0.815 173.946 174.900 -0.232 0.000 1.388 352 G CA -0.445 44.339 45.100 -0.525 0.000 1.050 352 G HN 0.456 nan 8.290 nan 0.000 0.520 353 H N 0.481 119.609 119.070 0.097 0.000 2.697 353 H HA 0.205 4.761 4.556 0.001 0.000 0.270 353 H C -1.598 173.851 175.328 0.201 0.000 1.188 353 H CA -1.282 54.841 56.048 0.126 0.000 1.322 353 H CB 2.043 31.860 29.762 0.092 0.000 1.405 353 H HN 0.200 nan 8.280 nan 0.000 0.502 354 P HA -0.174 nan 4.420 nan 0.000 0.218 354 P C 1.560 179.114 177.300 0.425 0.000 1.149 354 P CA 0.953 64.194 63.100 0.235 0.000 0.817 354 P CB 0.397 32.098 31.700 0.003 0.000 0.785 355 E N 0.281 120.779 120.200 0.496 0.000 2.516 355 E HA -0.033 4.318 4.350 0.001 0.000 0.199 355 E C 1.052 177.768 176.600 0.193 0.000 1.069 355 E CA 0.851 57.462 56.400 0.352 0.000 0.876 355 E CB -0.904 29.000 29.700 0.340 0.000 0.843 355 E HN 0.070 nan 8.360 nan 0.000 0.530 356 A N 1.095 124.058 122.820 0.238 0.000 5.395 356 A HA -0.369 3.951 4.320 0.001 0.000 0.332 356 A C 0.931 178.588 177.584 0.121 0.000 1.754 356 A CA 2.573 54.724 52.037 0.191 0.000 0.716 356 A CB -1.925 17.207 19.000 0.221 0.000 1.411 356 A HN 1.036 nan 8.150 nan 0.000 0.398 357 S N -0.693 115.066 115.700 0.099 0.000 3.578 357 S HA -0.042 4.429 4.470 0.001 0.000 0.449 357 S C -1.970 172.641 174.600 0.018 0.000 0.853 357 S CA 0.919 59.144 58.200 0.043 0.000 1.348 357 S CB -0.935 62.285 63.200 0.033 0.000 0.907 357 S HN 1.055 nan 8.310 nan 0.000 0.627 358 P HA 0.829 nan 4.420 nan 0.000 0.285 358 P C 0.468 177.811 177.300 0.071 0.000 1.285 358 P CA 0.472 63.587 63.100 0.025 0.000 0.854 358 P CB 1.400 33.095 31.700 -0.010 0.000 1.180 359 G N -0.499 108.352 108.800 0.085 0.000 2.355 359 G HA2 0.116 4.077 3.960 0.001 0.000 0.619 359 G HA3 0.116 4.077 3.960 0.001 0.000 0.619 359 G C -3.280 171.707 174.900 0.144 0.000 1.337 359 G CA -0.942 44.221 45.100 0.104 0.000 0.993 359 G HN 0.455 nan 8.290 nan 0.000 0.599 360 P HA 0.243 nan 4.420 nan 0.000 0.268 360 P C 0.200 177.651 177.300 0.251 0.000 1.208 360 P CA 0.105 63.258 63.100 0.088 0.000 0.777 360 P CB 0.126 31.871 31.700 0.075 0.000 0.875 361 H N -0.488 118.624 119.070 0.072 0.000 2.529 361 H HA 0.020 4.577 4.556 0.001 0.000 0.277 361 H C 0.580 175.953 175.328 0.075 0.000 1.004 361 H CA -0.198 55.898 56.048 0.079 0.000 1.167 361 H CB 0.135 29.939 29.762 0.071 0.000 1.445 361 H HN 0.407 nan 8.280 nan 0.000 0.554 362 D N 1.540 122.045 120.400 0.175 0.000 2.228 362 D HA -0.158 4.482 4.640 0.001 0.000 0.203 362 D C 1.928 178.278 176.300 0.083 0.000 0.988 362 D CA 1.133 55.201 54.000 0.113 0.000 0.864 362 D CB -0.018 40.833 40.800 0.084 0.000 0.928 362 D HN 0.452 nan 8.370 nan 0.000 0.469 363 A N 0.011 122.881 122.820 0.082 0.000 2.308 363 A HA 0.476 4.797 4.320 0.001 0.000 0.217 363 A C 2.099 179.699 177.584 0.027 0.000 1.216 363 A CA 0.731 52.749 52.037 -0.032 0.000 0.864 363 A CB -0.108 18.809 19.000 -0.138 0.000 0.902 363 A HN 0.145 nan 8.150 nan 0.000 0.499 364 A N 1.693 124.597 122.820 0.140 0.000 1.958 364 A HA -0.105 4.215 4.320 0.001 0.000 0.221 364 A C 0.036 177.786 177.584 0.278 0.000 1.178 364 A CA 2.001 54.186 52.037 0.246 0.000 0.642 364 A CB -1.474 17.602 19.000 0.127 0.000 0.816 364 A HN 0.453 nan 8.150 nan 0.000 0.453 365 P HA -0.100 nan 4.420 nan 0.000 0.223 365 P C 1.250 178.619 177.300 0.115 0.000 1.144 365 P CA 0.619 63.792 63.100 0.122 0.000 0.783 365 P CB -0.168 31.574 31.700 0.069 0.000 0.771 366 L N -2.223 119.031 121.223 0.052 0.000 2.127 366 L HA -0.160 4.181 4.340 0.001 0.000 0.211 366 L C 2.282 179.146 176.870 -0.010 0.000 1.089 366 L CA 1.604 56.450 54.840 0.011 0.000 0.757 366 L CB -1.047 40.916 42.059 -0.161 0.000 0.899 366 L HN -0.116 nan 8.230 nan 0.000 0.434 367 F N 0.004 119.967 119.950 0.022 0.000 2.171 367 F HA -0.248 4.279 4.527 0.001 0.000 0.300 367 F C 2.299 178.116 175.800 0.027 0.000 1.090 367 F CA 1.445 59.447 58.000 0.002 0.000 1.293 367 F CB -0.484 38.554 39.000 0.064 0.000 1.013 367 F HN 0.180 nan 8.300 nan 0.000 0.486 368 D N -1.410 119.132 120.400 0.237 0.000 2.218 368 D HA -0.216 4.424 4.640 0.001 0.000 0.204 368 D C 1.922 178.279 176.300 0.096 0.000 0.976 368 D CA 1.341 55.426 54.000 0.143 0.000 0.853 368 D CB -0.570 40.295 40.800 0.109 0.000 0.939 368 D HN 0.361 nan 8.370 nan 0.000 0.481 369 H N -0.029 119.016 119.070 -0.042 0.000 2.423 369 H HA -0.101 4.456 4.556 0.001 0.000 0.297 369 H C 1.674 176.922 175.328 -0.133 0.000 1.075 369 H CA 0.831 56.777 56.048 -0.170 0.000 1.342 369 H CB -0.454 29.073 29.762 -0.393 0.000 1.395 369 H HN 0.037 nan 8.280 nan 0.000 0.530 370 F N 0.525 120.262 119.950 -0.356 0.000 2.206 370 F HA -0.071 4.457 4.527 0.001 0.000 0.298 370 F C 1.963 177.610 175.800 -0.256 0.000 1.090 370 F CA 0.783 58.590 58.000 -0.322 0.000 1.323 370 F CB -0.333 38.445 39.000 -0.370 0.000 1.028 370 F HN 0.149 nan 8.300 nan 0.000 0.492 371 I N 0.305 120.736 120.570 -0.230 0.000 2.202 371 I HA -0.236 3.934 4.170 0.001 0.000 0.242 371 I C 2.274 178.186 176.117 -0.341 0.000 1.091 371 I CA 1.283 62.370 61.300 -0.356 0.000 1.368 371 I CB -1.319 36.613 38.000 -0.112 0.000 1.058 371 I HN 0.217 nan 8.210 nan 0.000 0.410 372 E N 0.951 121.038 120.200 -0.187 0.000 2.033 372 E HA -0.241 4.109 4.350 0.001 0.000 0.199 372 E C 2.413 178.895 176.600 -0.195 0.000 1.011 372 E CA 1.348 57.671 56.400 -0.128 0.000 0.815 372 E CB -0.193 29.495 29.700 -0.021 0.000 0.755 372 E HN 0.373 nan 8.360 nan 0.000 0.451 373 L N 0.737 121.786 121.223 -0.289 0.000 2.021 373 L HA -0.278 4.062 4.340 0.001 0.000 0.215 373 L C 2.548 179.266 176.870 -0.252 0.000 1.074 373 L CA 1.217 55.903 54.840 -0.257 0.000 0.760 373 L CB -0.545 41.333 42.059 -0.301 0.000 0.889 373 L HN 0.281 nan 8.230 nan 0.000 0.433 374 I N -0.311 119.988 120.570 -0.453 0.000 2.163 374 I HA -0.310 3.860 4.170 0.001 0.000 0.243 374 I C 2.447 178.383 176.117 -0.301 0.000 1.085 374 I CA 1.522 62.533 61.300 -0.481 0.000 1.347 374 I CB -0.381 37.089 38.000 -0.884 0.000 1.044 374 I HN 0.343 nan 8.210 nan 0.000 0.408 375 E N 0.380 120.382 120.200 -0.331 0.000 2.118 375 E HA -0.307 4.043 4.350 0.001 0.000 0.195 375 E C 2.130 178.703 176.600 -0.046 0.000 0.992 375 E CA 1.470 57.785 56.400 -0.143 0.000 0.804 375 E CB -0.143 29.514 29.700 -0.071 0.000 0.741 375 E HN 0.585 nan 8.360 nan 0.000 0.458 376 Q N 0.407 120.181 119.800 -0.042 0.000 1.990 376 Q HA -0.249 4.091 4.340 0.001 0.000 0.200 376 Q C 2.131 178.153 176.000 0.037 0.000 0.980 376 Q CA 1.394 57.197 55.803 0.001 0.000 0.832 376 Q CB -0.646 28.096 28.738 0.007 0.000 0.897 376 Q HN 0.414 nan 8.270 nan 0.000 0.427 377 Y N 1.284 121.536 120.300 -0.080 0.000 2.173 377 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 377 Y C 2.016 177.893 175.900 -0.039 0.000 1.192 377 Y CA 2.193 60.259 58.100 -0.058 0.000 1.176 377 Y CB 0.077 38.488 38.460 -0.081 0.000 0.969 377 Y HN 0.126 nan 8.280 nan 0.000 0.519 378 R N -0.124 120.358 120.500 -0.031 0.000 2.276 378 R HA -0.053 4.288 4.340 0.001 0.000 0.203 378 R C 2.099 178.348 176.300 -0.084 0.000 1.017 378 R CA 0.758 56.804 56.100 -0.090 0.000 1.010 378 R CB -0.063 30.263 30.300 0.042 0.000 0.900 378 R HN 0.314 nan 8.270 nan 0.000 0.469 379 K N -0.005 120.357 120.400 -0.063 0.000 2.137 379 K HA 0.019 4.339 4.320 0.001 0.000 0.202 379 K C 0.358 176.916 176.600 -0.070 0.000 1.052 379 K CA 0.906 57.167 56.287 -0.044 0.000 0.961 379 K CB 0.415 32.903 32.500 -0.019 0.000 0.741 379 K HN 0.068 nan 8.250 nan 0.000 0.452 380 T N 0.000 114.490 114.554 -0.106 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.031 62.100 -0.116 0.000 1.349 380 T CB 0.000 68.822 68.868 -0.076 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658