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 3fz8_1_A DATA FIRST_RESID 12 DATA SEQUENCE ELLDSRFGAK SISTIAESKR FPLHEMRDDV AFQIINDELY LDGNARQNLA DATA SEQUENCE TFCQTWDDEN VHKLMDLSIN KNWIDKEEYP QSAAIDLRCV NMVADLWHAP DATA SEQUENCE APKNGQAVGT NTIGSSEACM LGGMAMKWRW RKRMEAAGKP TDKPNLVCGP DATA SEQUENCE VQICWHKFAR YWDVELREIP MRPGQLFMDP KRMIEACDEN TIGVVPTFGV DATA SEQUENCE TYTGNYEFPQ PLHDALDKFQ ADTGIDIDMH IDAASGGFLA PFVAPDIVWD DATA SEQUENCE FRLPRVKSIS ASGHKFGLAP LGCGWVIWRD EEALPQELVF NVDYLGGQIG DATA SEQUENCE TFAINFSRPA GQVIAQYYEF LRLGREGYTK VQNASYQVAA YLADEIAKLG DATA SEQUENCE PYEFICTGRP DEGIPAVCFK LKDGEDPGYT LYDLSERLRL RGWQVPAFTL DATA SEQUENCE GGEATDIVVM RIMCRRGFEM DFAELLLEDY KASLKYLSDH PKLQGIAQQN DATA SEQUENCE SFKHT 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.603 176.600 0.005 0.000 1.382 12 E CA 0.000 56.402 56.400 0.003 0.000 0.976 12 E CB 0.000 29.702 29.700 0.003 0.000 0.812 13 L N 2.383 123.611 121.223 0.007 0.000 2.380 13 L HA 0.453 4.780 4.340 -0.021 0.000 0.273 13 L C -0.300 176.579 176.870 0.015 0.000 1.138 13 L CA 0.413 55.259 54.840 0.009 0.000 0.832 13 L CB 0.545 42.610 42.059 0.010 0.000 1.124 13 L HN 0.263 nan 8.230 nan 0.000 0.454 14 L N 2.431 123.663 121.223 0.016 0.000 2.354 14 L HA 0.512 4.839 4.340 -0.021 0.000 0.264 14 L C -0.473 176.414 176.870 0.029 0.000 1.008 14 L CA -0.679 54.177 54.840 0.026 0.000 0.819 14 L CB 1.982 44.052 42.059 0.018 0.000 1.339 14 L HN 0.476 nan 8.230 nan 0.000 0.420 15 D N -0.086 120.348 120.400 0.056 0.000 2.233 15 D HA 0.135 4.763 4.640 -0.021 0.000 0.240 15 D C 0.754 177.043 176.300 -0.019 0.000 1.074 15 D CA -0.075 53.954 54.000 0.048 0.000 0.838 15 D CB 2.026 42.931 40.800 0.176 0.000 1.124 15 D HN 0.591 nan 8.370 nan 0.000 0.475 16 S N 4.025 119.676 115.700 -0.083 0.000 2.453 16 S HA -0.082 4.376 4.470 -0.021 0.000 0.231 16 S C 1.597 176.085 174.600 -0.187 0.000 1.005 16 S CA 0.413 58.550 58.200 -0.105 0.000 0.949 16 S CB 0.126 63.269 63.200 -0.095 0.000 0.774 16 S HN 0.485 nan 8.310 nan 0.000 0.510 17 R N 0.238 120.520 120.500 -0.363 0.000 2.061 17 R HA 0.097 4.425 4.340 -0.021 0.000 0.230 17 R C 1.175 177.135 176.300 -0.567 0.000 1.140 17 R CA 1.815 57.534 56.100 -0.635 0.000 0.940 17 R CB -0.438 29.172 30.300 -1.152 0.000 0.839 17 R HN 0.561 nan 8.270 nan 0.000 0.429 18 F N -0.356 119.590 119.950 -0.006 0.000 2.695 18 F HA 0.365 4.878 4.527 -0.023 0.000 0.303 18 F C 1.199 176.996 175.800 -0.004 0.000 1.091 18 F CA -0.065 57.934 58.000 -0.002 0.000 1.300 18 F CB 0.071 39.071 39.000 0.001 0.000 1.071 18 F HN 0.131 nan 8.300 nan 0.000 0.578 19 G N 1.304 110.161 108.800 0.095 0.000 2.421 19 G HA2 -0.037 3.910 3.960 -0.021 0.000 0.300 19 G HA3 -0.037 3.910 3.960 -0.021 0.000 0.300 19 G C 0.158 175.111 174.900 0.088 0.000 0.974 19 G CA 0.355 45.494 45.100 0.065 0.000 1.062 19 G HN 0.770 nan 8.290 nan 0.000 0.514 20 A N -0.745 122.149 122.820 0.124 0.000 2.483 20 A HA 0.856 5.163 4.320 -0.021 0.000 0.286 20 A C 0.434 178.060 177.584 0.071 0.000 1.207 20 A CA -0.133 51.958 52.037 0.090 0.000 0.764 20 A CB 0.868 19.922 19.000 0.090 0.000 1.341 20 A HN 0.628 nan 8.150 nan 0.000 0.428 21 K N 0.774 121.198 120.400 0.039 0.000 2.511 21 K HA 0.082 4.389 4.320 -0.021 0.000 0.280 21 K C 0.372 177.000 176.600 0.046 0.000 1.008 21 K CA 0.403 56.707 56.287 0.028 0.000 1.050 21 K CB 0.174 32.676 32.500 0.005 0.000 0.889 21 K HN 0.657 nan 8.250 nan 0.000 0.484 22 S N 4.113 119.840 115.700 0.046 0.000 2.546 22 S HA 0.073 4.531 4.470 -0.021 0.000 0.290 22 S C -0.009 174.616 174.600 0.041 0.000 1.290 22 S CA -0.251 57.982 58.200 0.056 0.000 1.069 22 S CB 0.002 63.224 63.200 0.037 0.000 0.846 22 S HN 0.455 nan 8.310 nan 0.000 0.495 23 I N 4.115 124.715 120.570 0.051 0.000 2.382 23 I HA 0.248 4.405 4.170 -0.021 0.000 0.285 23 I C 0.026 176.161 176.117 0.029 0.000 1.007 23 I CA -0.394 60.921 61.300 0.025 0.000 1.142 23 I CB 1.826 39.824 38.000 -0.004 0.000 1.289 23 I HN 0.479 nan 8.210 nan 0.000 0.453 24 S N 3.107 118.817 115.700 0.018 0.000 2.457 24 S HA 0.227 4.685 4.470 -0.021 0.000 0.289 24 S C 1.251 175.850 174.600 -0.002 0.000 1.163 24 S CA -0.402 57.805 58.200 0.012 0.000 1.078 24 S CB 0.972 64.177 63.200 0.009 0.000 0.987 24 S HN 0.785 nan 8.310 nan 0.000 0.482 25 T N 2.937 117.488 114.554 -0.006 0.000 3.023 25 T HA 0.108 4.445 4.350 -0.021 0.000 0.266 25 T C 1.543 176.230 174.700 -0.023 0.000 1.093 25 T CA 0.641 62.728 62.100 -0.021 0.000 1.129 25 T CB -0.327 68.526 68.868 -0.024 0.000 0.899 25 T HN 0.641 nan 8.240 nan 0.000 0.491 26 I N 0.918 121.479 120.570 -0.015 0.000 3.226 26 I HA 0.248 4.405 4.170 -0.021 0.000 0.277 26 I C 2.535 178.645 176.117 -0.012 0.000 1.243 26 I CA 0.202 61.493 61.300 -0.014 0.000 1.459 26 I CB -0.322 37.671 38.000 -0.012 0.000 1.093 26 I HN 0.336 nan 8.210 nan 0.000 0.453 27 A N 0.630 123.445 122.820 -0.008 0.000 3.187 27 A HA -0.040 4.267 4.320 -0.021 0.000 0.172 27 A C 0.991 178.568 177.584 -0.010 0.000 1.530 27 A CA 0.253 52.287 52.037 -0.005 0.000 0.741 27 A CB -0.605 18.396 19.000 0.001 0.000 1.079 27 A HN 0.184 nan 8.150 nan 0.000 0.486 28 E N 0.792 120.986 120.200 -0.009 0.000 2.981 28 E HA 0.089 4.426 4.350 -0.021 0.000 0.279 28 E C -0.468 176.107 176.600 -0.040 0.000 1.082 28 E CA 0.583 56.973 56.400 -0.018 0.000 1.125 28 E CB -0.758 28.936 29.700 -0.011 0.000 1.037 28 E HN 0.335 nan 8.360 nan 0.000 0.450 29 S N 0.730 116.409 115.700 -0.035 0.000 2.924 29 S HA 0.183 4.641 4.470 -0.021 0.000 0.244 29 S C 0.766 175.350 174.600 -0.027 0.000 0.842 29 S CA -0.474 57.699 58.200 -0.046 0.000 1.086 29 S CB 0.276 63.449 63.200 -0.045 0.000 1.295 29 S HN 0.127 nan 8.310 nan 0.000 0.500 30 K N 1.552 121.942 120.400 -0.016 0.000 2.435 30 K HA 0.300 4.608 4.320 -0.021 0.000 0.199 30 K C 0.041 176.647 176.600 0.011 0.000 1.153 30 K CA 0.465 56.750 56.287 -0.003 0.000 0.974 30 K CB 0.521 33.021 32.500 -0.000 0.000 0.997 30 K HN 0.309 nan 8.250 nan 0.000 0.547 31 R N -1.502 119.006 120.500 0.013 0.000 2.774 31 R HA 0.375 4.703 4.340 -0.021 0.000 0.272 31 R C -1.138 175.197 176.300 0.058 0.000 1.000 31 R CA -0.779 55.351 56.100 0.050 0.000 0.906 31 R CB -0.196 30.133 30.300 0.048 0.000 1.227 31 R HN -0.174 nan 8.270 nan 0.000 0.468 32 F N 2.579 122.514 119.950 -0.024 0.000 2.602 32 F HA 0.223 4.737 4.527 -0.021 0.000 0.385 32 F C -1.501 174.276 175.800 -0.038 0.000 1.063 32 F CA -1.002 56.981 58.000 -0.027 0.000 1.233 32 F CB 0.307 39.290 39.000 -0.027 0.000 1.067 32 F HN 0.434 nan 8.300 nan 0.000 0.564 33 P HA -0.041 nan 4.420 nan 0.000 0.264 33 P C 0.556 177.863 177.300 0.010 0.000 1.179 33 P CA 0.306 63.343 63.100 -0.106 0.000 0.763 33 P CB 0.596 32.169 31.700 -0.213 0.000 0.806 34 L N 1.045 122.207 121.223 -0.101 0.000 2.298 34 L HA 0.045 4.373 4.340 -0.021 0.000 0.209 34 L C 1.051 177.719 176.870 -0.338 0.000 1.084 34 L CA 0.679 55.364 54.840 -0.260 0.000 0.816 34 L CB -0.183 41.574 42.059 -0.504 0.000 0.967 34 L HN 0.478 nan 8.230 nan 0.000 0.460 35 H N -0.307 118.778 119.070 0.026 0.000 2.651 35 H HA 0.355 4.898 4.556 -0.021 0.000 0.353 35 H C -0.475 174.856 175.328 0.005 0.000 1.178 35 H CA -0.806 55.251 56.048 0.013 0.000 1.224 35 H CB 1.008 30.770 29.762 -0.000 0.000 1.702 35 H HN 0.027 nan 8.280 nan 0.000 0.550 36 E N 0.860 121.151 120.200 0.152 0.000 2.392 36 E HA 0.240 4.578 4.350 -0.021 0.000 0.256 36 E C -0.209 176.415 176.600 0.040 0.000 1.145 36 E CA -0.067 56.375 56.400 0.071 0.000 0.929 36 E CB 1.246 30.975 29.700 0.048 0.000 0.998 36 E HN 0.307 nan 8.360 nan 0.000 0.442 37 M N 0.761 120.363 119.600 0.003 0.000 2.470 37 M HA 0.285 4.753 4.480 -0.021 0.000 0.285 37 M C -1.056 175.219 176.300 -0.043 0.000 1.213 37 M CA -0.585 54.695 55.300 -0.034 0.000 0.901 37 M CB 2.056 34.631 32.600 -0.043 0.000 1.718 37 M HN 0.347 nan 8.290 nan 0.000 0.469 38 R N 1.643 122.101 120.500 -0.070 0.000 2.640 38 R HA -0.005 4.322 4.340 -0.021 0.000 0.270 38 R C 0.161 176.432 176.300 -0.048 0.000 1.024 38 R CA -0.039 56.023 56.100 -0.062 0.000 1.085 38 R CB 0.339 30.590 30.300 -0.083 0.000 0.963 38 R HN 0.633 nan 8.270 nan 0.000 0.426 39 D N 1.488 121.875 120.400 -0.022 0.000 2.218 39 D HA -0.129 4.499 4.640 -0.021 0.000 0.204 39 D C 0.708 177.030 176.300 0.035 0.000 0.976 39 D CA 1.394 55.395 54.000 0.003 0.000 0.853 39 D CB 0.156 40.955 40.800 -0.002 0.000 0.939 39 D HN 0.466 nan 8.370 nan 0.000 0.481 40 D N -0.462 119.950 120.400 0.020 0.000 2.213 40 D HA -0.035 4.592 4.640 -0.021 0.000 0.205 40 D C 2.276 178.631 176.300 0.092 0.000 0.961 40 D CA 0.133 54.184 54.000 0.085 0.000 0.853 40 D CB 0.165 40.999 40.800 0.057 0.000 0.967 40 D HN 0.033 nan 8.370 nan 0.000 0.496 41 V N 1.487 121.350 119.914 -0.086 0.000 2.270 41 V HA -0.224 3.883 4.120 -0.021 0.000 0.245 41 V C 2.570 178.575 176.094 -0.148 0.000 1.043 41 V CA 1.802 63.908 62.300 -0.324 0.000 1.014 41 V CB -0.884 30.625 31.823 -0.523 0.000 0.645 41 V HN 0.167 nan 8.190 nan 0.000 0.447 42 A N -0.068 122.708 122.820 -0.073 0.000 1.884 42 A HA -0.330 3.978 4.320 -0.021 0.000 0.219 42 A C 2.140 179.743 177.584 0.032 0.000 1.197 42 A CA 2.543 54.570 52.037 -0.017 0.000 0.637 42 A CB -0.926 18.075 19.000 0.002 0.000 0.827 42 A HN 0.548 nan 8.150 nan 0.000 0.450 43 F N 0.500 120.440 119.950 -0.018 0.000 2.069 43 F HA -0.257 4.261 4.527 -0.015 0.000 0.298 43 F C 2.525 178.356 175.800 0.051 0.000 1.113 43 F CA 2.478 60.484 58.000 0.010 0.000 1.214 43 F CB -0.613 38.392 39.000 0.009 0.000 0.978 43 F HN 0.346 nan 8.300 nan 0.000 0.474 44 Q N 0.242 120.063 119.800 0.035 0.000 2.084 44 Q HA -0.181 4.147 4.340 -0.021 0.000 0.202 44 Q C 2.357 178.369 176.000 0.020 0.000 0.978 44 Q CA 2.152 57.976 55.803 0.036 0.000 0.844 44 Q CB -0.273 28.682 28.738 0.363 0.000 0.898 44 Q HN 0.536 nan 8.270 nan 0.000 0.426 45 I N 0.368 120.989 120.570 0.085 0.000 2.118 45 I HA -0.339 3.819 4.170 -0.021 0.000 0.241 45 I C 2.141 178.231 176.117 -0.045 0.000 1.070 45 I CA 1.379 62.717 61.300 0.063 0.000 1.327 45 I CB -0.322 37.708 38.000 0.051 0.000 1.034 45 I HN 0.224 nan 8.210 nan 0.000 0.405 46 I N 0.666 121.163 120.570 -0.122 0.000 2.286 46 I HA -0.299 3.859 4.170 -0.021 0.000 0.248 46 I C 2.337 178.327 176.117 -0.212 0.000 1.115 46 I CA 1.635 62.844 61.300 -0.151 0.000 1.392 46 I CB -0.528 37.381 38.000 -0.152 0.000 1.065 46 I HN 0.342 nan 8.210 nan 0.000 0.418 47 N N 1.024 119.493 118.700 -0.386 0.000 2.084 47 N HA -0.228 4.500 4.740 -0.021 0.000 0.190 47 N C 1.554 176.990 175.510 -0.122 0.000 1.030 47 N CA 1.709 54.513 53.050 -0.409 0.000 0.849 47 N CB -0.089 37.965 38.487 -0.721 0.000 1.012 47 N HN 0.129 nan 8.380 nan 0.000 0.423 48 D N 0.236 120.630 120.400 -0.010 0.000 2.123 48 D HA -0.197 4.430 4.640 -0.021 0.000 0.196 48 D C 1.630 178.013 176.300 0.139 0.000 0.992 48 D CA 1.328 55.418 54.000 0.150 0.000 0.833 48 D CB -0.378 40.447 40.800 0.043 0.000 0.954 48 D HN 0.731 nan 8.370 nan 0.000 0.455 49 E N 0.306 120.521 120.200 0.024 0.000 2.347 49 E HA -0.086 4.251 4.350 -0.021 0.000 0.196 49 E C 2.080 178.684 176.600 0.007 0.000 1.008 49 E CA 0.321 56.731 56.400 0.016 0.000 0.852 49 E CB -0.366 29.327 29.700 -0.011 0.000 0.783 49 E HN 0.292 nan 8.360 nan 0.000 0.505 50 L N 0.028 121.227 121.223 -0.040 0.000 2.376 50 L HA -0.067 4.261 4.340 -0.021 0.000 0.219 50 L C 1.603 178.403 176.870 -0.116 0.000 1.133 50 L CA 0.675 55.451 54.840 -0.107 0.000 0.816 50 L CB -0.358 41.593 42.059 -0.181 0.000 0.933 50 L HN 0.121 nan 8.230 nan 0.000 0.449 51 Y N -0.294 119.967 120.300 -0.065 0.000 2.483 51 Y HA -0.172 4.364 4.550 -0.023 0.000 0.291 51 Y C 2.271 178.140 175.900 -0.052 0.000 1.143 51 Y CA 0.669 58.736 58.100 -0.056 0.000 1.289 51 Y CB -0.199 38.228 38.460 -0.055 0.000 0.983 51 Y HN 0.143 nan 8.280 nan 0.000 0.556 52 L N -0.600 120.675 121.223 0.087 0.000 2.217 52 L HA -0.117 4.211 4.340 -0.021 0.000 0.211 52 L C 0.273 177.142 176.870 -0.002 0.000 1.107 52 L CA 0.525 55.383 54.840 0.030 0.000 0.783 52 L CB -0.446 41.619 42.059 0.010 0.000 0.919 52 L HN 0.097 nan 8.230 nan 0.000 0.442 53 D N 0.622 121.008 120.400 -0.022 0.000 2.443 53 D HA 0.176 4.803 4.640 -0.021 0.000 0.239 53 D C 0.525 176.803 176.300 -0.037 0.000 1.136 53 D CA 0.352 54.326 54.000 -0.044 0.000 0.879 53 D CB 1.149 41.908 40.800 -0.069 0.000 1.195 53 D HN 0.068 nan 8.370 nan 0.000 0.443 54 G N 0.721 109.497 108.800 -0.040 0.000 2.634 54 G HA2 0.110 4.058 3.960 -0.021 0.000 0.255 54 G HA3 0.110 4.058 3.960 -0.021 0.000 0.255 54 G C 0.867 175.740 174.900 -0.045 0.000 1.205 54 G CA -0.480 44.597 45.100 -0.038 0.000 0.884 54 G HN 0.565 nan 8.290 nan 0.000 0.549 55 N N -1.286 117.389 118.700 -0.041 0.000 2.299 55 N HA 0.275 5.002 4.740 -0.021 0.000 0.187 55 N C 1.377 176.868 175.510 -0.033 0.000 1.099 55 N CA 1.116 54.142 53.050 -0.040 0.000 0.867 55 N CB 0.521 38.988 38.487 -0.033 0.000 0.974 55 N HN 1.225 nan 8.380 nan 0.000 0.477 56 A N -0.338 122.462 122.820 -0.033 0.000 3.930 56 A HA -0.320 3.988 4.320 -0.021 0.000 0.267 56 A C 1.695 179.269 177.584 -0.016 0.000 0.971 56 A CA 1.335 53.359 52.037 -0.023 0.000 1.197 56 A CB -1.883 17.104 19.000 -0.022 0.000 1.073 56 A HN 0.255 nan 8.150 nan 0.000 0.871 57 R N -0.175 120.315 120.500 -0.016 0.000 2.139 57 R HA -0.129 4.198 4.340 -0.021 0.000 0.243 57 R C 1.714 178.021 176.300 0.012 0.000 1.145 57 R CA 1.893 57.989 56.100 -0.008 0.000 0.976 57 R CB -0.487 29.809 30.300 -0.007 0.000 0.866 57 R HN 0.887 nan 8.270 nan 0.000 0.449 58 Q N 0.179 119.954 119.800 -0.042 0.000 2.220 58 Q HA 0.082 4.410 4.340 -0.021 0.000 0.205 58 Q C -0.155 175.921 176.000 0.126 0.000 0.865 58 Q CA -0.298 55.469 55.803 -0.060 0.000 0.960 58 Q CB 0.373 28.829 28.738 -0.470 0.000 1.097 58 Q HN 0.124 nan 8.270 nan 0.000 0.493 59 N N 1.074 119.804 118.700 0.050 0.000 2.420 59 N HA 0.104 4.831 4.740 -0.021 0.000 0.249 59 N C -0.152 175.352 175.510 -0.010 0.000 1.033 59 N CA 0.035 53.113 53.050 0.046 0.000 0.944 59 N CB 0.795 39.293 38.487 0.018 0.000 1.113 59 N HN 0.211 nan 8.380 nan 0.000 0.502 60 L N 2.802 124.022 121.223 -0.006 0.000 2.741 60 L HA 0.285 4.612 4.340 -0.021 0.000 0.237 60 L C 1.679 178.516 176.870 -0.054 0.000 1.178 60 L CA -0.159 54.608 54.840 -0.123 0.000 0.973 60 L CB 0.130 42.068 42.059 -0.203 0.000 1.255 60 L HN 0.518 nan 8.230 nan 0.000 0.498 61 A N -0.701 122.131 122.820 0.021 0.000 1.887 61 A HA 0.014 4.321 4.320 -0.021 0.000 0.212 61 A C 1.380 179.024 177.584 0.100 0.000 1.198 61 A CA 0.657 52.745 52.037 0.085 0.000 0.628 61 A CB -0.076 19.012 19.000 0.148 0.000 0.847 61 A HN 0.238 nan 8.150 nan 0.000 0.449 62 T N -0.941 113.672 114.554 0.098 0.000 2.901 62 T HA 0.326 4.664 4.350 -0.021 0.000 0.301 62 T C 0.377 175.138 174.700 0.101 0.000 1.012 62 T CA -0.246 61.957 62.100 0.172 0.000 1.135 62 T CB -0.068 68.870 68.868 0.116 0.000 0.936 62 T HN 0.199 nan 8.240 nan 0.000 0.539 63 F N 2.289 122.275 119.950 0.060 0.000 2.558 63 F HA 0.193 4.707 4.527 -0.021 0.000 0.298 63 F C 1.773 177.541 175.800 -0.053 0.000 1.119 63 F CA -0.253 57.768 58.000 0.036 0.000 1.451 63 F CB -0.139 38.942 39.000 0.135 0.000 1.091 63 F HN 0.451 nan 8.300 nan 0.000 0.563 64 C N 0.982 120.374 119.300 0.153 0.000 2.459 64 C HA 0.269 4.717 4.460 -0.021 0.000 0.374 64 C C 0.527 175.519 174.990 0.005 0.000 1.241 64 C CA -1.303 57.768 59.018 0.088 0.000 2.352 64 C CB 0.482 28.243 27.740 0.036 0.000 2.490 64 C HN 0.156 nan 8.230 nan 0.000 0.583 65 Q N 1.591 121.398 119.800 0.013 0.000 2.247 65 Q HA 0.080 4.408 4.340 -0.021 0.000 0.288 65 Q C 1.098 177.103 176.000 0.009 0.000 1.079 65 Q CA 0.731 56.537 55.803 0.006 0.000 0.932 65 Q CB 0.602 29.361 28.738 0.034 0.000 1.133 65 Q HN 1.015 nan 8.270 nan 0.000 0.377 66 T N -1.899 112.675 114.554 0.033 0.000 3.043 66 T HA 0.105 4.442 4.350 -0.021 0.000 0.272 66 T C -0.042 174.716 174.700 0.096 0.000 0.990 66 T CA -0.522 61.599 62.100 0.035 0.000 0.897 66 T CB 0.069 68.947 68.868 0.017 0.000 1.111 66 T HN 0.465 nan 8.240 nan 0.000 0.529 67 W N 3.769 125.038 121.300 -0.051 0.000 2.332 67 W HA 0.459 5.111 4.660 -0.012 0.000 0.306 67 W C -1.165 175.354 176.519 0.000 0.000 1.149 67 W CA -1.132 56.193 57.345 -0.032 0.000 1.271 67 W CB 0.539 29.974 29.460 -0.043 0.000 1.243 67 W HN 0.063 nan 8.180 nan 0.000 0.459 68 D N 5.047 125.103 120.400 -0.572 0.000 2.343 68 D HA -0.022 4.605 4.640 -0.021 0.000 0.255 68 D C -0.738 175.012 176.300 -0.916 0.000 1.187 68 D CA 0.585 54.305 54.000 -0.466 0.000 0.875 68 D CB 1.293 41.986 40.800 -0.179 0.000 1.136 68 D HN 0.322 nan 8.370 nan 0.000 0.469 69 D N 1.593 121.686 120.400 -0.511 0.000 2.502 69 D HA 0.018 4.646 4.640 -0.021 0.000 0.249 69 D C 0.704 176.959 176.300 -0.075 0.000 1.092 69 D CA -0.526 53.231 54.000 -0.405 0.000 0.839 69 D CB 1.662 42.378 40.800 -0.140 0.000 1.264 69 D HN 0.291 nan 8.370 nan 0.000 0.511 70 E N 2.684 122.830 120.200 -0.089 0.000 2.153 70 E HA -0.202 4.135 4.350 -0.021 0.000 0.194 70 E C 0.840 177.417 176.600 -0.039 0.000 0.988 70 E CA 0.750 57.118 56.400 -0.053 0.000 0.811 70 E CB 0.286 29.936 29.700 -0.083 0.000 0.746 70 E HN 0.400 nan 8.360 nan 0.000 0.466 71 N N 0.012 118.663 118.700 -0.083 0.000 2.188 71 N HA -0.119 4.608 4.740 -0.021 0.000 0.184 71 N C 1.871 177.163 175.510 -0.362 0.000 1.018 71 N CA 0.926 53.839 53.050 -0.230 0.000 0.858 71 N CB -0.044 38.261 38.487 -0.303 0.000 0.989 71 N HN 0.065 nan 8.380 nan 0.000 0.426 72 V N 1.370 121.114 119.914 -0.284 0.000 2.358 72 V HA -0.190 3.917 4.120 -0.021 0.000 0.246 72 V C 2.131 178.107 176.094 -0.195 0.000 1.047 72 V CA 1.329 63.477 62.300 -0.254 0.000 1.035 72 V CB -0.681 31.056 31.823 -0.143 0.000 0.658 72 V HN 0.394 nan 8.190 nan 0.000 0.452 73 H N 0.733 119.708 119.070 -0.158 0.000 2.319 73 H HA -0.169 4.377 4.556 -0.016 0.000 0.297 73 H C 2.451 177.710 175.328 -0.115 0.000 1.097 73 H CA 1.958 57.930 56.048 -0.127 0.000 1.285 73 H CB 0.006 29.692 29.762 -0.126 0.000 1.368 73 H HN 0.424 nan 8.280 nan 0.000 0.495 74 K N 0.381 120.779 120.400 -0.003 0.000 2.097 74 K HA -0.095 4.212 4.320 -0.021 0.000 0.206 74 K C 2.419 178.978 176.600 -0.068 0.000 1.049 74 K CA 0.807 57.068 56.287 -0.043 0.000 0.933 74 K CB -0.005 32.458 32.500 -0.062 0.000 0.717 74 K HN 0.178 nan 8.250 nan 0.000 0.442 75 L N 0.197 121.353 121.223 -0.112 0.000 2.109 75 L HA -0.099 4.229 4.340 -0.021 0.000 0.207 75 L C 2.424 179.250 176.870 -0.073 0.000 1.086 75 L CA 0.557 55.339 54.840 -0.096 0.000 0.760 75 L CB -0.234 41.748 42.059 -0.128 0.000 0.910 75 L HN 0.202 nan 8.230 nan 0.000 0.437 76 M N -0.591 118.955 119.600 -0.089 0.000 2.296 76 M HA -0.184 4.284 4.480 -0.021 0.000 0.265 76 M C 1.572 177.835 176.300 -0.062 0.000 1.064 76 M CA 1.434 56.684 55.300 -0.083 0.000 1.109 76 M CB -0.942 31.587 32.600 -0.119 0.000 1.396 76 M HN 0.210 nan 8.290 nan 0.000 0.430 77 D N -0.136 120.236 120.400 -0.047 0.000 2.305 77 D HA -0.001 4.626 4.640 -0.021 0.000 0.206 77 D C 1.964 178.245 176.300 -0.030 0.000 0.974 77 D CA 0.472 54.453 54.000 -0.031 0.000 0.871 77 D CB 0.289 41.080 40.800 -0.015 0.000 0.947 77 D HN 0.273 nan 8.370 nan 0.000 0.516 78 L N -0.422 120.781 121.223 -0.033 0.000 2.240 78 L HA 0.081 4.408 4.340 -0.021 0.000 0.211 78 L C 1.490 178.340 176.870 -0.034 0.000 1.106 78 L CA 0.634 55.459 54.840 -0.025 0.000 0.793 78 L CB 0.157 42.204 42.059 -0.019 0.000 0.927 78 L HN -0.041 nan 8.230 nan 0.000 0.446 79 S N -0.741 114.929 115.700 -0.051 0.000 2.554 79 S HA 0.159 4.616 4.470 -0.021 0.000 0.226 79 S C 1.637 176.181 174.600 -0.093 0.000 0.980 79 S CA -0.302 57.850 58.200 -0.080 0.000 0.939 79 S CB 0.317 63.474 63.200 -0.072 0.000 0.832 79 S HN 0.278 nan 8.310 nan 0.000 0.486 80 I N 1.929 122.459 120.570 -0.066 0.000 2.399 80 I HA -0.226 3.931 4.170 -0.021 0.000 0.254 80 I C 0.749 176.828 176.117 -0.064 0.000 1.146 80 I CA 1.299 62.565 61.300 -0.056 0.000 1.412 80 I CB 0.113 38.091 38.000 -0.036 0.000 1.076 80 I HN 0.203 nan 8.210 nan 0.000 0.432 81 N N 0.654 119.307 118.700 -0.079 0.000 2.184 81 N HA 0.115 4.843 4.740 -0.021 0.000 0.206 81 N C -0.237 175.139 175.510 -0.223 0.000 1.151 81 N CA 0.158 53.162 53.050 -0.077 0.000 0.878 81 N CB 0.344 38.829 38.487 -0.002 0.000 1.014 81 N HN 0.220 nan 8.380 nan 0.000 0.512 82 K N 1.678 121.853 120.400 -0.375 0.000 2.292 82 K HA 0.124 4.431 4.320 -0.021 0.000 0.290 82 K C -0.258 175.930 176.600 -0.686 0.000 1.083 82 K CA -0.313 55.446 56.287 -0.880 0.000 0.918 82 K CB 0.293 32.471 32.500 -0.537 0.000 1.089 82 K HN -0.060 nan 8.250 nan 0.000 0.473 83 N N 2.669 120.885 118.700 -0.806 0.000 2.411 83 N HA -0.039 4.688 4.740 -0.021 0.000 0.259 83 N C 0.364 175.848 175.510 -0.043 0.000 1.103 83 N CA -0.271 52.675 53.050 -0.172 0.000 0.954 83 N CB 0.440 38.971 38.487 0.072 0.000 1.085 83 N HN 0.609 nan 8.380 nan 0.000 0.485 84 W N 5.020 126.221 121.300 -0.166 0.000 2.363 84 W HA -0.091 4.556 4.660 -0.022 0.000 0.296 84 W C 1.453 177.883 176.519 -0.147 0.000 1.212 84 W CA 0.640 57.902 57.345 -0.139 0.000 1.260 84 W CB -0.073 29.306 29.460 -0.134 0.000 1.131 84 W HN 0.618 nan 8.180 nan 0.000 0.530 85 I N 0.521 121.000 120.570 -0.152 0.000 3.059 85 I HA -0.054 4.103 4.170 -0.021 0.000 0.270 85 I C 0.648 176.520 176.117 -0.409 0.000 1.238 85 I CA 1.039 62.057 61.300 -0.469 0.000 1.478 85 I CB -0.498 37.099 38.000 -0.672 0.000 1.097 85 I HN -0.214 nan 8.210 nan 0.000 0.455 86 D N 0.531 120.819 120.400 -0.187 0.000 2.631 86 D HA 0.027 4.654 4.640 -0.021 0.000 0.227 86 D C 1.205 177.432 176.300 -0.122 0.000 1.146 86 D CA -0.042 53.906 54.000 -0.086 0.000 1.009 86 D CB 0.475 41.345 40.800 0.117 0.000 1.057 86 D HN -0.079 nan 8.370 nan 0.000 0.509 87 K N 0.643 120.842 120.400 -0.335 0.000 2.360 87 K HA -0.134 4.173 4.320 -0.021 0.000 0.201 87 K C 1.570 178.000 176.600 -0.283 0.000 1.046 87 K CA 0.718 56.755 56.287 -0.416 0.000 0.940 87 K CB 0.175 32.208 32.500 -0.778 0.000 0.748 87 K HN 0.459 nan 8.250 nan 0.000 0.465 88 E N -0.462 119.629 120.200 -0.183 0.000 2.079 88 E HA -0.103 4.235 4.350 -0.021 0.000 0.191 88 E C 1.502 178.044 176.600 -0.097 0.000 0.961 88 E CA 0.456 56.851 56.400 -0.008 0.000 0.823 88 E CB 0.163 29.904 29.700 0.067 0.000 0.789 88 E HN 0.133 nan 8.360 nan 0.000 0.459 89 E N -0.546 119.509 120.200 -0.241 0.000 2.285 89 E HA -0.081 4.257 4.350 -0.021 0.000 0.194 89 E C -0.401 175.796 176.600 -0.672 0.000 0.997 89 E CA 0.750 56.852 56.400 -0.497 0.000 0.845 89 E CB 0.188 29.456 29.700 -0.719 0.000 0.782 89 E HN 0.224 nan 8.360 nan 0.000 0.491 90 Y N -0.087 120.184 120.300 -0.048 0.000 2.562 90 Y HA 0.310 4.847 4.550 -0.021 0.000 0.363 90 Y C -1.861 173.999 175.900 -0.067 0.000 0.991 90 Y CA -2.452 55.618 58.100 -0.050 0.000 1.121 90 Y CB 1.119 39.546 38.460 -0.055 0.000 1.159 90 Y HN 0.075 nan 8.280 nan 0.000 0.651 91 P HA -0.167 nan 4.420 nan 0.000 0.217 91 P C 1.509 178.816 177.300 0.012 0.000 1.151 91 P CA 1.209 64.313 63.100 0.007 0.000 0.828 91 P CB 0.728 32.437 31.700 0.015 0.000 0.788 92 Q N 0.403 120.222 119.800 0.032 0.000 2.083 92 Q HA -0.037 4.290 4.340 -0.021 0.000 0.198 92 Q C 2.390 178.389 176.000 -0.000 0.000 0.969 92 Q CA 1.626 57.439 55.803 0.018 0.000 0.838 92 Q CB -1.203 27.555 28.738 0.032 0.000 0.900 92 Q HN 0.102 nan 8.270 nan 0.000 0.436 93 S N 0.199 115.915 115.700 0.027 0.000 2.383 93 S HA -0.167 4.291 4.470 -0.021 0.000 0.229 93 S C 1.852 176.443 174.600 -0.015 0.000 1.030 93 S CA 1.042 59.248 58.200 0.011 0.000 1.002 93 S CB -0.451 62.767 63.200 0.030 0.000 0.829 93 S HN 0.564 nan 8.310 nan 0.000 0.467 94 A N 1.565 124.359 122.820 -0.042 0.000 1.902 94 A HA 0.120 4.427 4.320 -0.021 0.000 0.217 94 A C 2.372 179.924 177.584 -0.053 0.000 1.181 94 A CA 1.688 53.665 52.037 -0.099 0.000 0.623 94 A CB -1.130 17.786 19.000 -0.140 0.000 0.818 94 A HN 0.513 nan 8.150 nan 0.000 0.443 95 A N 0.182 122.978 122.820 -0.040 0.000 1.883 95 A HA -0.115 4.192 4.320 -0.021 0.000 0.217 95 A C 2.147 179.688 177.584 -0.071 0.000 1.186 95 A CA 1.605 53.620 52.037 -0.036 0.000 0.624 95 A CB -0.638 18.345 19.000 -0.029 0.000 0.822 95 A HN 0.499 nan 8.150 nan 0.000 0.444 96 I N -0.351 120.139 120.570 -0.133 0.000 2.113 96 I HA -0.283 3.874 4.170 -0.021 0.000 0.238 96 I C 2.383 178.442 176.117 -0.096 0.000 1.070 96 I CA 2.136 63.262 61.300 -0.291 0.000 1.332 96 I CB -0.868 36.906 38.000 -0.377 0.000 1.044 96 I HN 0.486 nan 8.210 nan 0.000 0.402 97 D N 1.354 121.788 120.400 0.056 0.000 2.192 97 D HA -0.255 4.373 4.640 -0.021 0.000 0.189 97 D C 2.193 178.634 176.300 0.235 0.000 1.007 97 D CA 1.921 56.069 54.000 0.247 0.000 0.859 97 D CB -0.183 40.788 40.800 0.285 0.000 0.936 97 D HN 0.267 nan 8.370 nan 0.000 0.447 98 L N -0.521 120.775 121.223 0.122 0.000 2.017 98 L HA -0.118 4.209 4.340 -0.021 0.000 0.208 98 L C 2.868 179.796 176.870 0.096 0.000 1.073 98 L CA 1.249 56.157 54.840 0.113 0.000 0.745 98 L CB -0.436 41.660 42.059 0.062 0.000 0.894 98 L HN 0.062 nan 8.230 nan 0.000 0.432 99 R N -0.828 119.708 120.500 0.060 0.000 2.119 99 R HA -0.221 4.107 4.340 -0.021 0.000 0.246 99 R C 2.385 178.761 176.300 0.127 0.000 1.146 99 R CA 1.901 58.052 56.100 0.085 0.000 0.962 99 R CB -0.773 29.567 30.300 0.066 0.000 0.863 99 R HN 0.453 nan 8.270 nan 0.000 0.442 100 C N -0.484 118.904 119.300 0.146 0.000 2.453 100 C HA -0.045 4.402 4.460 -0.021 0.000 0.277 100 C C 2.677 177.581 174.990 -0.143 0.000 1.262 100 C CA 0.339 59.402 59.018 0.074 0.000 1.718 100 C CB -0.633 27.151 27.740 0.073 0.000 2.031 100 C HN 0.310 nan 8.230 nan 0.000 0.480 101 V N 2.244 122.169 119.914 0.019 0.000 2.282 101 V HA -0.269 3.838 4.120 -0.021 0.000 0.249 101 V C 2.246 178.321 176.094 -0.032 0.000 1.057 101 V CA 2.251 64.587 62.300 0.059 0.000 1.032 101 V CB -0.763 31.198 31.823 0.231 0.000 0.645 101 V HN 0.541 nan 8.190 nan 0.000 0.447 102 N N -0.217 118.479 118.700 -0.007 0.000 2.084 102 N HA -0.123 4.605 4.740 -0.021 0.000 0.190 102 N C 1.842 177.283 175.510 -0.115 0.000 1.030 102 N CA 1.715 54.742 53.050 -0.038 0.000 0.849 102 N CB -0.355 38.131 38.487 -0.000 0.000 1.012 102 N HN 0.446 nan 8.380 nan 0.000 0.423 103 M N 0.170 119.695 119.600 -0.126 0.000 2.067 103 M HA -0.121 4.346 4.480 -0.021 0.000 0.260 103 M C 2.156 178.201 176.300 -0.424 0.000 1.069 103 M CA 1.201 56.362 55.300 -0.231 0.000 1.117 103 M CB -0.471 32.020 32.600 -0.182 0.000 1.334 103 M HN -0.088 nan 8.290 nan 0.000 0.407 104 V N 0.651 120.256 119.914 -0.516 0.000 2.332 104 V HA -0.283 3.825 4.120 -0.021 0.000 0.248 104 V C 2.691 178.360 176.094 -0.708 0.000 1.055 104 V CA 2.017 63.842 62.300 -0.793 0.000 1.038 104 V CB -1.313 29.966 31.823 -0.907 0.000 0.651 104 V HN 0.526 nan 8.190 nan 0.000 0.450 105 A N 0.415 123.020 122.820 -0.358 0.000 1.849 105 A HA -0.375 3.932 4.320 -0.021 0.000 0.217 105 A C 2.056 179.546 177.584 -0.157 0.000 1.202 105 A CA 2.533 54.480 52.037 -0.150 0.000 0.629 105 A CB -1.071 17.877 19.000 -0.086 0.000 0.834 105 A HN 0.620 nan 8.150 nan 0.000 0.447 106 D N -0.733 119.552 120.400 -0.191 0.000 2.154 106 D HA -0.226 4.401 4.640 -0.021 0.000 0.190 106 D C 1.711 177.833 176.300 -0.296 0.000 1.003 106 D CA 1.831 55.713 54.000 -0.196 0.000 0.849 106 D CB -0.307 40.383 40.800 -0.185 0.000 0.942 106 D HN 0.266 nan 8.370 nan 0.000 0.446 107 L N -0.536 120.432 121.223 -0.425 0.000 2.079 107 L HA -0.111 4.217 4.340 -0.021 0.000 0.210 107 L C 1.364 177.989 176.870 -0.409 0.000 1.081 107 L CA 1.354 55.886 54.840 -0.514 0.000 0.752 107 L CB -0.406 41.243 42.059 -0.684 0.000 0.896 107 L HN 0.299 nan 8.230 nan 0.000 0.433 108 W N -0.330 120.771 121.300 -0.332 0.000 3.353 108 W HA 0.193 4.840 4.660 -0.020 0.000 0.304 108 W C 0.558 176.961 176.519 -0.194 0.000 1.273 108 W CA -0.065 57.064 57.345 -0.360 0.000 1.773 108 W CB -0.930 28.368 29.460 -0.271 0.000 1.095 108 W HN 0.373 nan 8.180 nan 0.000 0.676 109 H N -1.542 117.570 119.070 0.069 0.000 2.862 109 H HA -0.150 4.394 4.556 -0.020 0.000 0.290 109 H C 1.011 176.392 175.328 0.089 0.000 1.211 109 H CA 0.785 56.844 56.048 0.019 0.000 1.140 109 H CB -1.832 27.890 29.762 -0.067 0.000 1.341 109 H HN 0.088 nan 8.280 nan 0.000 0.392 110 A N 1.548 124.475 122.820 0.178 0.000 2.586 110 A HA 0.245 4.553 4.320 -0.021 0.000 0.231 110 A C -1.252 176.278 177.584 -0.090 0.000 1.055 110 A CA -0.522 51.403 52.037 -0.187 0.000 0.756 110 A CB 0.172 18.919 19.000 -0.422 0.000 0.988 110 A HN 0.140 nan 8.150 nan 0.000 0.509 111 P HA 0.243 nan 4.420 nan 0.000 0.268 111 P C -0.159 177.103 177.300 -0.064 0.000 1.205 111 P CA 0.276 63.338 63.100 -0.063 0.000 0.771 111 P CB 0.436 32.100 31.700 -0.060 0.000 0.858 112 A N 5.528 128.326 122.820 -0.038 0.000 2.545 112 A HA 0.231 4.538 4.320 -0.021 0.000 0.253 112 A C -1.483 176.082 177.584 -0.032 0.000 1.074 112 A CA -0.748 51.270 52.037 -0.032 0.000 0.760 112 A CB -1.301 17.687 19.000 -0.020 0.000 1.005 112 A HN 0.424 nan 8.150 nan 0.000 0.506 113 P HA 0.133 nan 4.420 nan 0.000 0.271 113 P C 0.408 177.702 177.300 -0.011 0.000 1.216 113 P CA -0.217 62.870 63.100 -0.022 0.000 0.771 113 P CB 0.935 32.627 31.700 -0.014 0.000 0.864 114 K N 2.197 122.592 120.400 -0.008 0.000 2.015 114 K HA -0.197 4.110 4.320 -0.021 0.000 0.216 114 K C 1.461 178.060 176.600 -0.000 0.000 1.052 114 K CA 2.176 58.460 56.287 -0.005 0.000 0.937 114 K CB -0.229 32.269 32.500 -0.003 0.000 0.719 114 K HN 0.600 nan 8.250 nan 0.000 0.446 115 N N -0.904 117.798 118.700 0.003 0.000 2.251 115 N HA 0.064 4.792 4.740 -0.021 0.000 0.217 115 N C 0.555 176.071 175.510 0.010 0.000 1.124 115 N CA 0.736 53.790 53.050 0.007 0.000 0.843 115 N CB 1.003 39.495 38.487 0.009 0.000 1.024 115 N HN 0.319 nan 8.380 nan 0.000 0.501 116 G N -0.058 108.747 108.800 0.008 0.000 2.143 116 G HA2 -0.278 3.670 3.960 -0.021 0.000 0.249 116 G HA3 -0.278 3.670 3.960 -0.021 0.000 0.249 116 G C -0.306 174.604 174.900 0.017 0.000 0.981 116 G CA 0.335 45.441 45.100 0.010 0.000 0.665 116 G HN 0.636 nan 8.290 nan 0.000 0.528 117 Q N 0.007 119.820 119.800 0.021 0.000 2.350 117 Q HA 0.728 5.056 4.340 -0.021 0.000 0.255 117 Q C 0.167 176.190 176.000 0.039 0.000 0.951 117 Q CA 0.437 56.261 55.803 0.034 0.000 0.751 117 Q CB 1.088 29.852 28.738 0.043 0.000 1.296 117 Q HN 1.282 nan 8.270 nan 0.000 0.453 118 A N 2.381 125.222 122.820 0.036 0.000 2.492 118 A HA 0.405 4.713 4.320 -0.021 0.000 0.236 118 A C -0.349 177.297 177.584 0.103 0.000 1.078 118 A CA -0.168 51.893 52.037 0.041 0.000 0.773 118 A CB 0.418 19.427 19.000 0.016 0.000 1.023 118 A HN 0.593 nan 8.150 nan 0.000 0.504 119 V N 2.109 122.102 119.914 0.133 0.000 2.320 119 V HA 0.630 4.737 4.120 -0.021 0.000 0.265 119 V C 0.823 177.182 176.094 0.441 0.000 1.048 119 V CA 0.592 63.032 62.300 0.233 0.000 0.865 119 V CB -0.331 31.611 31.823 0.198 0.000 1.043 119 V HN 1.356 nan 8.190 nan 0.000 0.474 120 G N 2.612 111.695 108.800 0.473 0.000 2.554 120 G HA2 0.703 4.650 3.960 -0.021 0.000 0.306 120 G HA3 0.703 4.650 3.960 -0.021 0.000 0.306 120 G C -1.077 174.167 174.900 0.573 0.000 1.320 120 G CA -0.118 45.352 45.100 0.617 0.000 0.800 120 G HN 0.616 nan 8.290 nan 0.000 0.481 121 T N -0.488 114.407 114.554 0.568 0.000 3.047 121 T HA 0.361 4.699 4.350 -0.021 0.000 0.340 121 T C -1.006 173.946 174.700 0.419 0.000 1.421 121 T CA -0.653 61.754 62.100 0.511 0.000 1.090 121 T CB 1.354 70.513 68.868 0.485 0.000 1.292 121 T HN 0.754 nan 8.240 nan 0.000 0.480 122 N N 2.101 120.995 118.700 0.322 0.000 2.441 122 N HA 0.259 4.986 4.740 -0.021 0.000 0.251 122 N C -0.070 175.174 175.510 -0.444 0.000 1.242 122 N CA 0.732 53.575 53.050 -0.346 0.000 0.898 122 N CB 0.712 38.928 38.487 -0.453 0.000 1.100 122 N HN 0.831 nan 8.380 nan 0.000 0.443 123 T N 0.068 114.276 114.554 -0.577 0.000 2.838 123 T HA 0.355 4.693 4.350 -0.021 0.000 0.292 123 T C 1.452 175.875 174.700 -0.462 0.000 1.113 123 T CA -0.868 60.957 62.100 -0.459 0.000 1.008 123 T CB 0.826 69.538 68.868 -0.260 0.000 1.259 123 T HN 0.250 nan 8.240 nan 0.000 0.520 124 I N 0.736 121.111 120.570 -0.324 0.000 2.546 124 I HA 0.232 4.389 4.170 -0.021 0.000 0.255 124 I C 1.436 177.497 176.117 -0.093 0.000 1.163 124 I CA 1.444 62.616 61.300 -0.214 0.000 1.457 124 I CB -1.236 36.676 38.000 -0.146 0.000 1.092 124 I HN 1.003 nan 8.210 nan 0.000 0.434 125 G N -1.621 107.116 108.800 -0.106 0.000 2.548 125 G HA2 0.243 4.191 3.960 -0.021 0.000 0.301 125 G HA3 0.243 4.191 3.960 -0.021 0.000 0.301 125 G C 0.253 175.109 174.900 -0.073 0.000 1.349 125 G CA 0.102 45.177 45.100 -0.041 0.000 0.792 125 G HN -0.160 nan 8.290 nan 0.000 0.481 126 S N -0.479 115.201 115.700 -0.033 0.000 2.370 126 S HA -0.121 4.336 4.470 -0.021 0.000 0.226 126 S C 2.710 177.262 174.600 -0.080 0.000 1.033 126 S CA 2.180 60.372 58.200 -0.014 0.000 1.011 126 S CB -0.349 62.868 63.200 0.028 0.000 0.852 126 S HN 0.563 nan 8.310 nan 0.000 0.457 127 S N 0.742 116.398 115.700 -0.074 0.000 2.368 127 S HA -0.219 4.239 4.470 -0.021 0.000 0.226 127 S C 1.928 176.449 174.600 -0.131 0.000 1.044 127 S CA 1.613 59.742 58.200 -0.118 0.000 1.062 127 S CB -0.414 62.761 63.200 -0.043 0.000 0.931 127 S HN 0.618 nan 8.310 nan 0.000 0.440 128 E N 0.674 120.821 120.200 -0.088 0.000 2.072 128 E HA -0.105 4.232 4.350 -0.021 0.000 0.191 128 E C 2.216 178.734 176.600 -0.138 0.000 0.985 128 E CA 0.873 57.218 56.400 -0.091 0.000 0.801 128 E CB -0.246 29.397 29.700 -0.095 0.000 0.750 128 E HN 0.465 nan 8.360 nan 0.000 0.452 129 A N 0.577 123.323 122.820 -0.122 0.000 1.940 129 A HA -0.226 4.081 4.320 -0.021 0.000 0.219 129 A C 2.439 179.934 177.584 -0.148 0.000 1.176 129 A CA 1.617 53.601 52.037 -0.088 0.000 0.631 129 A CB -0.908 18.086 19.000 -0.009 0.000 0.814 129 A HN 0.522 nan 8.150 nan 0.000 0.446 130 C N -0.671 118.461 119.300 -0.281 0.000 2.450 130 C HA -0.030 4.418 4.460 -0.021 0.000 0.279 130 C C 2.858 177.417 174.990 -0.719 0.000 1.335 130 C CA 1.012 59.661 59.018 -0.615 0.000 1.749 130 C CB -1.009 26.075 27.740 -1.092 0.000 1.963 130 C HN 0.600 nan 8.230 nan 0.000 0.501 131 M N 0.539 119.857 119.600 -0.470 0.000 2.213 131 M HA -0.073 4.394 4.480 -0.021 0.000 0.263 131 M C 2.048 178.141 176.300 -0.345 0.000 1.062 131 M CA 1.620 56.677 55.300 -0.404 0.000 1.105 131 M CB -1.023 31.510 32.600 -0.111 0.000 1.385 131 M HN 0.408 nan 8.290 nan 0.000 0.417 132 L N -0.370 120.732 121.223 -0.201 0.000 2.023 132 L HA -0.050 4.278 4.340 -0.021 0.000 0.205 132 L C 2.837 179.902 176.870 0.325 0.000 1.073 132 L CA 1.363 56.202 54.840 -0.001 0.000 0.745 132 L CB -1.528 40.467 42.059 -0.106 0.000 0.900 132 L HN 0.335 nan 8.230 nan 0.000 0.435 133 G N 0.162 109.031 108.800 0.115 0.000 2.529 133 G HA2 -0.275 3.672 3.960 -0.021 0.000 0.219 133 G HA3 -0.275 3.672 3.960 -0.021 0.000 0.219 133 G C 1.571 176.464 174.900 -0.012 0.000 1.177 133 G CA 0.992 46.139 45.100 0.079 0.000 0.773 133 G HN 0.491 nan 8.290 nan 0.000 0.573 134 G N 0.724 109.299 108.800 -0.374 0.000 2.599 134 G HA2 -0.359 3.588 3.960 -0.021 0.000 0.219 134 G HA3 -0.359 3.588 3.960 -0.021 0.000 0.219 134 G C 1.916 176.771 174.900 -0.076 0.000 1.193 134 G CA 1.402 46.114 45.100 -0.648 0.000 0.778 134 G HN 0.428 nan 8.290 nan 0.000 0.589 135 M N 0.517 120.140 119.600 0.038 0.000 2.117 135 M HA -0.004 4.464 4.480 -0.021 0.000 0.262 135 M C 3.090 179.612 176.300 0.371 0.000 1.065 135 M CA 1.321 56.767 55.300 0.243 0.000 1.114 135 M CB -0.232 32.446 32.600 0.129 0.000 1.361 135 M HN 0.361 nan 8.290 nan 0.000 0.408 136 A N 0.344 123.352 122.820 0.314 0.000 1.883 136 A HA -0.227 4.080 4.320 -0.021 0.000 0.217 136 A C 2.122 179.920 177.584 0.357 0.000 1.186 136 A CA 1.784 53.999 52.037 0.297 0.000 0.624 136 A CB -0.691 18.565 19.000 0.427 0.000 0.822 136 A HN 0.455 nan 8.150 nan 0.000 0.444 137 M N -0.964 118.830 119.600 0.324 0.000 2.088 137 M HA -0.242 4.225 4.480 -0.021 0.000 0.256 137 M C 2.383 178.884 176.300 0.335 0.000 1.071 137 M CA 2.361 57.829 55.300 0.281 0.000 1.097 137 M CB -0.378 32.327 32.600 0.174 0.000 1.315 137 M HN 0.499 nan 8.290 nan 0.000 0.406 138 K N -0.412 120.218 120.400 0.383 0.000 2.097 138 K HA -0.201 4.107 4.320 -0.021 0.000 0.206 138 K C 2.009 178.879 176.600 0.450 0.000 1.049 138 K CA 1.321 57.848 56.287 0.399 0.000 0.933 138 K CB -0.127 32.621 32.500 0.413 0.000 0.717 138 K HN 0.470 nan 8.250 nan 0.000 0.442 139 W N 1.397 122.836 121.300 0.232 0.000 2.379 139 W HA -0.127 4.521 4.660 -0.020 0.000 0.307 139 W C 2.149 178.767 176.519 0.165 0.000 1.200 139 W CA 0.918 58.367 57.345 0.174 0.000 1.297 139 W CB -0.154 29.353 29.460 0.079 0.000 1.140 139 W HN 0.171 nan 8.180 nan 0.000 0.507 140 R N -0.705 120.025 120.500 0.383 0.000 2.094 140 R HA -0.265 4.062 4.340 -0.021 0.000 0.239 140 R C 1.992 178.441 176.300 0.249 0.000 1.137 140 R CA 2.408 58.669 56.100 0.268 0.000 0.943 140 R CB -1.388 29.065 30.300 0.254 0.000 0.850 140 R HN 0.269 nan 8.270 nan 0.000 0.433 141 W N 1.601 122.961 121.300 0.100 0.000 2.355 141 W HA -0.160 4.488 4.660 -0.021 0.000 0.309 141 W C 2.333 178.862 176.519 0.016 0.000 1.206 141 W CA 1.191 58.573 57.345 0.061 0.000 1.284 141 W CB -0.171 29.333 29.460 0.073 0.000 1.145 141 W HN -0.078 nan 8.180 nan 0.000 0.502 142 R N 0.650 121.244 120.500 0.156 0.000 2.094 142 R HA -0.217 4.111 4.340 -0.021 0.000 0.239 142 R C 2.323 178.469 176.300 -0.256 0.000 1.137 142 R CA 2.244 58.222 56.100 -0.204 0.000 0.943 142 R CB -0.612 29.574 30.300 -0.191 0.000 0.850 142 R HN 0.220 nan 8.270 nan 0.000 0.433 143 K N -0.163 120.169 120.400 -0.114 0.000 2.044 143 K HA -0.203 4.104 4.320 -0.021 0.000 0.210 143 K C 2.258 178.791 176.600 -0.112 0.000 1.049 143 K CA 1.411 57.651 56.287 -0.078 0.000 0.927 143 K CB -0.214 32.294 32.500 0.014 0.000 0.713 143 K HN 0.161 nan 8.250 nan 0.000 0.443 144 R N 0.111 120.540 120.500 -0.118 0.000 2.081 144 R HA -0.016 4.312 4.340 -0.021 0.000 0.235 144 R C 2.325 178.504 176.300 -0.201 0.000 1.131 144 R CA 1.191 57.219 56.100 -0.120 0.000 0.960 144 R CB 0.024 30.281 30.300 -0.072 0.000 0.856 144 R HN 0.159 nan 8.270 nan 0.000 0.436 145 M N -0.130 119.248 119.600 -0.369 0.000 2.319 145 M HA -0.086 4.382 4.480 -0.021 0.000 0.265 145 M C 1.630 177.760 176.300 -0.283 0.000 1.068 145 M CA 1.377 56.426 55.300 -0.418 0.000 1.118 145 M CB -0.398 31.715 32.600 -0.812 0.000 1.395 145 M HN 0.175 nan 8.290 nan 0.000 0.435 146 E N 0.477 120.529 120.200 -0.247 0.000 2.106 146 E HA -0.083 4.254 4.350 -0.021 0.000 0.192 146 E C 2.077 178.608 176.600 -0.114 0.000 0.984 146 E CA 1.088 57.391 56.400 -0.163 0.000 0.806 146 E CB 0.025 29.642 29.700 -0.138 0.000 0.750 146 E HN 0.466 nan 8.360 nan 0.000 0.458 147 A N 1.039 123.794 122.820 -0.107 0.000 1.972 147 A HA -0.055 4.252 4.320 -0.021 0.000 0.219 147 A C 2.198 179.741 177.584 -0.069 0.000 1.169 147 A CA 1.544 53.537 52.037 -0.073 0.000 0.635 147 A CB -0.274 18.690 19.000 -0.061 0.000 0.810 147 A HN 0.267 nan 8.150 nan 0.000 0.446 148 A N -1.800 120.968 122.820 -0.087 0.000 2.275 148 A HA 0.438 4.745 4.320 -0.021 0.000 0.212 148 A C 1.579 179.123 177.584 -0.067 0.000 1.201 148 A CA 1.038 53.032 52.037 -0.071 0.000 0.843 148 A CB -0.811 18.143 19.000 -0.075 0.000 0.873 148 A HN 1.886 nan 8.150 nan 0.000 0.492 149 G N -0.228 108.526 108.800 -0.078 0.000 2.212 149 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.255 149 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.255 149 G C -0.092 174.767 174.900 -0.068 0.000 1.062 149 G CA 0.536 45.597 45.100 -0.065 0.000 0.815 149 G HN 0.585 nan 8.290 nan 0.000 0.497 150 K N -0.270 120.070 120.400 -0.100 0.000 2.350 150 K HA 0.586 4.893 4.320 -0.021 0.000 0.241 150 K C -2.639 173.895 176.600 -0.111 0.000 0.994 150 K CA -2.247 53.985 56.287 -0.092 0.000 0.839 150 K CB 1.968 34.413 32.500 -0.091 0.000 1.244 150 K HN -0.032 nan 8.250 nan 0.000 0.443 151 P HA 0.024 nan 4.420 nan 0.000 0.271 151 P C -0.258 177.022 177.300 -0.032 0.000 1.216 151 P CA -0.062 63.023 63.100 -0.025 0.000 0.771 151 P CB 0.473 32.190 31.700 0.029 0.000 0.864 152 T N -2.723 111.823 114.554 -0.013 0.000 3.380 152 T HA 0.121 4.459 4.350 -0.021 0.000 0.289 152 T C 0.403 175.259 174.700 0.260 0.000 1.012 152 T CA -0.377 61.741 62.100 0.030 0.000 0.944 152 T CB -0.476 68.267 68.868 -0.207 0.000 1.172 152 T HN 0.392 nan 8.240 nan 0.000 0.502 153 D N 0.810 121.337 120.400 0.212 0.000 2.389 153 D HA 0.052 4.680 4.640 -0.021 0.000 0.206 153 D C 0.575 176.967 176.300 0.153 0.000 1.055 153 D CA -0.235 53.858 54.000 0.155 0.000 0.856 153 D CB 0.295 41.147 40.800 0.087 0.000 0.957 153 D HN 0.335 nan 8.370 nan 0.000 0.509 154 K N 1.883 122.405 120.400 0.203 0.000 3.122 154 K HA 0.284 4.591 4.320 -0.021 0.000 0.193 154 K C -2.607 174.016 176.600 0.039 0.000 1.141 154 K CA -1.402 54.952 56.287 0.112 0.000 0.975 154 K CB 1.780 34.341 32.500 0.101 0.000 1.173 154 K HN 0.149 nan 8.250 nan 0.000 0.546 155 P HA 0.058 nan 4.420 nan 0.000 0.275 155 P C -1.100 176.022 177.300 -0.297 0.000 1.228 155 P CA -0.329 62.445 63.100 -0.543 0.000 0.786 155 P CB 0.817 32.052 31.700 -0.776 0.000 0.927 156 N N 1.295 119.799 118.700 -0.326 0.000 2.405 156 N HA 0.581 5.309 4.740 -0.021 0.000 0.285 156 N C -1.461 173.955 175.510 -0.157 0.000 1.262 156 N CA -0.970 51.980 53.050 -0.166 0.000 0.773 156 N CB 1.032 39.461 38.487 -0.097 0.000 1.490 156 N HN 0.198 nan 8.380 nan 0.000 0.486 157 L N 1.094 122.273 121.223 -0.075 0.000 2.381 157 L HA 0.643 4.971 4.340 -0.021 0.000 0.274 157 L C -1.521 175.295 176.870 -0.091 0.000 0.988 157 L CA -0.844 53.956 54.840 -0.067 0.000 0.824 157 L CB 1.604 43.683 42.059 0.033 0.000 1.263 157 L HN 0.563 nan 8.230 nan 0.000 0.410 158 V N 4.801 124.641 119.914 -0.123 0.000 2.483 158 V HA 0.755 4.863 4.120 -0.021 0.000 0.295 158 V C 0.240 176.236 176.094 -0.163 0.000 1.035 158 V CA -0.234 61.992 62.300 -0.122 0.000 0.896 158 V CB 1.569 33.321 31.823 -0.118 0.000 0.986 158 V HN 1.060 nan 8.190 nan 0.000 0.447 159 C N 2.305 121.518 119.300 -0.145 0.000 3.253 159 C HA 0.951 5.399 4.460 -0.021 0.000 0.362 159 C C 0.305 175.237 174.990 -0.097 0.000 1.487 159 C CA -0.088 58.823 59.018 -0.179 0.000 1.179 159 C CB 1.109 28.662 27.740 -0.313 0.000 1.660 159 C HN 1.058 nan 8.230 nan 0.000 0.438 160 G N -0.623 108.129 108.800 -0.079 0.000 2.990 160 G HA2 0.797 4.744 3.960 -0.021 0.000 0.208 160 G HA3 0.797 4.744 3.960 -0.021 0.000 0.208 160 G C -2.725 172.204 174.900 0.048 0.000 1.334 160 G CA -1.042 44.064 45.100 0.010 0.000 1.024 160 G HN 0.778 nan 8.290 nan 0.000 0.574 161 P HA 0.096 nan 4.420 nan 0.000 0.248 161 P C 0.589 177.991 177.300 0.170 0.000 1.550 161 P CA -0.007 63.226 63.100 0.221 0.000 1.252 161 P CB -0.566 31.303 31.700 0.282 0.000 1.869 162 V N -0.091 119.907 119.914 0.139 0.000 3.051 162 V HA 0.186 4.294 4.120 -0.021 0.000 0.306 162 V C 0.751 176.963 176.094 0.197 0.000 1.083 162 V CA -0.748 61.615 62.300 0.106 0.000 1.104 162 V CB 0.390 32.235 31.823 0.036 0.000 1.027 162 V HN 0.267 nan 8.190 nan 0.000 0.483 163 Q N 1.136 121.035 119.800 0.165 0.000 2.417 163 Q HA 0.213 4.541 4.340 -0.021 0.000 0.241 163 Q C 1.051 177.219 176.000 0.279 0.000 1.008 163 Q CA -0.097 55.789 55.803 0.137 0.000 0.901 163 Q CB 1.122 29.871 28.738 0.019 0.000 1.259 163 Q HN 0.929 nan 8.270 nan 0.000 0.489 164 I N 2.288 123.010 120.570 0.253 0.000 2.479 164 I HA -0.375 3.783 4.170 -0.021 0.000 0.258 164 I C 2.174 178.364 176.117 0.122 0.000 1.165 164 I CA 1.402 62.821 61.300 0.197 0.000 1.422 164 I CB -0.050 37.850 38.000 -0.166 0.000 1.087 164 I HN 0.845 nan 8.210 nan 0.000 0.441 165 C N -1.155 118.150 119.300 0.008 0.000 2.419 165 C HA -0.148 4.300 4.460 -0.021 0.000 0.281 165 C C 2.268 177.168 174.990 -0.150 0.000 1.336 165 C CA -0.151 58.795 59.018 -0.120 0.000 1.770 165 C CB -1.964 25.618 27.740 -0.264 0.000 1.929 165 C HN 0.665 nan 8.230 nan 0.000 0.509 166 W N -0.028 121.280 121.300 0.012 0.000 2.519 166 W HA 0.068 4.716 4.660 -0.020 0.000 0.266 166 W C 2.869 179.366 176.519 -0.038 0.000 1.253 166 W CA 0.904 58.240 57.345 -0.015 0.000 1.274 166 W CB -0.527 28.858 29.460 -0.126 0.000 1.114 166 W HN 0.465 nan 8.180 nan 0.000 0.596 167 H N 0.288 119.487 119.070 0.214 0.000 2.395 167 H HA -0.020 4.523 4.556 -0.021 0.000 0.299 167 H C 1.860 177.169 175.328 -0.032 0.000 1.070 167 H CA 1.259 57.366 56.048 0.098 0.000 1.356 167 H CB -0.116 29.679 29.762 0.055 0.000 1.401 167 H HN 0.211 nan 8.280 nan 0.000 0.524 168 K N 0.331 120.735 120.400 0.008 0.000 1.991 168 K HA -0.165 4.143 4.320 -0.021 0.000 0.212 168 K C 2.112 178.531 176.600 -0.302 0.000 1.049 168 K CA 1.552 57.635 56.287 -0.341 0.000 0.932 168 K CB -0.402 31.989 32.500 -0.181 0.000 0.717 168 K HN 0.070 nan 8.250 nan 0.000 0.441 169 F N 1.746 121.678 119.950 -0.030 0.000 2.091 169 F HA -0.309 4.206 4.527 -0.021 0.000 0.299 169 F C 2.131 178.106 175.800 0.291 0.000 1.103 169 F CA 1.694 59.839 58.000 0.241 0.000 1.228 169 F CB -0.529 38.511 39.000 0.066 0.000 0.984 169 F HN 0.046 nan 8.300 nan 0.000 0.477 170 A N 0.268 123.144 122.820 0.092 0.000 1.892 170 A HA -0.264 4.044 4.320 -0.021 0.000 0.218 170 A C 2.220 179.750 177.584 -0.090 0.000 1.188 170 A CA 2.106 54.126 52.037 -0.029 0.000 0.631 170 A CB -0.872 18.188 19.000 0.100 0.000 0.822 170 A HN 0.448 nan 8.150 nan 0.000 0.447 171 R N -1.469 118.962 120.500 -0.114 0.000 2.070 171 R HA -0.117 4.210 4.340 -0.021 0.000 0.233 171 R C 1.999 178.290 176.300 -0.015 0.000 1.137 171 R CA 1.881 57.918 56.100 -0.104 0.000 0.945 171 R CB -0.764 29.429 30.300 -0.179 0.000 0.845 171 R HN 0.588 nan 8.270 nan 0.000 0.430 172 Y N -1.225 119.025 120.300 -0.083 0.000 2.181 172 Y HA -0.183 4.354 4.550 -0.021 0.000 0.288 172 Y C 1.459 177.107 175.900 -0.419 0.000 1.146 172 Y CA 0.473 58.390 58.100 -0.305 0.000 1.164 172 Y CB -0.509 37.660 38.460 -0.485 0.000 0.982 172 Y HN 0.219 nan 8.280 nan 0.000 0.515 173 W N 1.023 122.273 121.300 -0.083 0.000 3.194 173 W HA 0.155 4.802 4.660 -0.021 0.000 0.408 173 W C -0.344 176.087 176.519 -0.146 0.000 1.072 173 W CA -0.124 57.142 57.345 -0.131 0.000 1.953 173 W CB -0.252 29.041 29.460 -0.279 0.000 1.091 173 W HN 0.138 nan 8.180 nan 0.000 0.699 174 D N 0.772 121.189 120.400 0.028 0.000 2.697 174 D HA -0.152 4.476 4.640 -0.021 0.000 0.235 174 D C -0.323 175.978 176.300 0.001 0.000 1.167 174 D CA 0.836 54.847 54.000 0.019 0.000 0.656 174 D CB -1.512 39.312 40.800 0.040 0.000 1.025 174 D HN -0.105 nan 8.370 nan 0.000 0.419 175 V N 0.262 120.150 119.914 -0.043 0.000 2.628 175 V HA 0.242 4.349 4.120 -0.021 0.000 0.306 175 V C 0.699 176.784 176.094 -0.015 0.000 1.045 175 V CA -0.911 61.366 62.300 -0.039 0.000 0.905 175 V CB 2.299 34.110 31.823 -0.020 0.000 0.997 175 V HN 0.123 nan 8.190 nan 0.000 0.436 176 E N 3.080 123.268 120.200 -0.020 0.000 2.217 176 E HA 0.220 4.557 4.350 -0.021 0.000 0.279 176 E C -0.989 175.615 176.600 0.006 0.000 1.068 176 E CA -0.634 55.764 56.400 -0.004 0.000 0.882 176 E CB 1.013 30.706 29.700 -0.011 0.000 1.039 176 E HN 0.529 nan 8.360 nan 0.000 0.418 177 L N 5.900 127.141 121.223 0.030 0.000 2.281 177 L HA 0.203 4.531 4.340 -0.021 0.000 0.285 177 L C -0.174 176.706 176.870 0.017 0.000 1.074 177 L CA 0.159 55.019 54.840 0.033 0.000 0.817 177 L CB 0.555 42.648 42.059 0.057 0.000 1.168 177 L HN 0.511 nan 8.230 nan 0.000 0.434 178 R N 4.527 125.021 120.500 -0.010 0.000 3.256 178 R HA 0.183 4.510 4.340 -0.021 0.000 0.263 178 R C -0.448 175.842 176.300 -0.018 0.000 1.388 178 R CA -0.329 55.763 56.100 -0.012 0.000 1.580 178 R CB 0.249 30.531 30.300 -0.030 0.000 1.255 178 R HN 0.628 nan 8.270 nan 0.000 0.640 179 E N 2.239 122.444 120.200 0.008 0.000 2.366 179 E HA 0.025 4.362 4.350 -0.021 0.000 0.266 179 E C -0.524 176.087 176.600 0.018 0.000 1.015 179 E CA -0.378 56.031 56.400 0.014 0.000 0.906 179 E CB 0.573 30.319 29.700 0.077 0.000 0.979 179 E HN 0.257 nan 8.360 nan 0.000 0.443 180 I N 8.434 129.008 120.570 0.006 0.000 2.452 180 I HA 0.129 4.287 4.170 -0.021 0.000 0.287 180 I C -1.866 174.267 176.117 0.026 0.000 1.079 180 I CA -1.736 59.571 61.300 0.011 0.000 1.387 180 I CB 0.840 38.843 38.000 0.005 0.000 1.404 180 I HN 0.471 nan 8.210 nan 0.000 0.522 181 P HA 0.210 nan 4.420 nan 0.000 0.280 181 P C -0.709 176.585 177.300 -0.009 0.000 1.244 181 P CA -0.526 62.584 63.100 0.018 0.000 0.784 181 P CB 0.719 32.425 31.700 0.011 0.000 0.913 182 M N 3.531 123.119 119.600 -0.020 0.000 2.252 182 M HA 0.217 4.685 4.480 -0.021 0.000 0.333 182 M C 0.990 177.242 176.300 -0.080 0.000 1.111 182 M CA 0.819 56.066 55.300 -0.089 0.000 1.140 182 M CB -0.123 32.417 32.600 -0.100 0.000 1.538 182 M HN 0.381 nan 8.290 nan 0.000 0.448 183 R N 0.907 121.342 120.500 -0.107 0.000 2.680 183 R HA 0.643 4.971 4.340 -0.021 0.000 0.269 183 R C -3.260 172.986 176.300 -0.090 0.000 1.026 183 R CA -2.037 54.018 56.100 -0.076 0.000 0.889 183 R CB 0.370 30.642 30.300 -0.048 0.000 1.241 183 R HN 0.210 nan 8.270 nan 0.000 0.463 184 P HA -0.046 nan 4.420 nan 0.000 0.263 184 P C 0.717 177.988 177.300 -0.048 0.000 1.168 184 P CA 2.053 65.118 63.100 -0.057 0.000 0.759 184 P CB 0.492 32.170 31.700 -0.036 0.000 0.782 185 G N 1.793 110.569 108.800 -0.040 0.000 2.189 185 G HA2 -0.311 3.636 3.960 -0.021 0.000 0.267 185 G HA3 -0.311 3.636 3.960 -0.021 0.000 0.267 185 G C 0.189 175.081 174.900 -0.013 0.000 0.975 185 G CA 0.564 45.658 45.100 -0.009 0.000 0.644 185 G HN 0.689 nan 8.290 nan 0.000 0.537 186 Q N -0.680 119.069 119.800 -0.083 0.000 3.345 186 Q HA 0.543 4.871 4.340 -0.021 0.000 0.204 186 Q C 0.597 176.418 176.000 -0.299 0.000 0.847 186 Q CA -0.542 55.199 55.803 -0.104 0.000 0.780 186 Q CB 0.236 28.957 28.738 -0.030 0.000 1.426 186 Q HN 0.250 nan 8.270 nan 0.000 0.460 187 L N 2.890 123.652 121.223 -0.769 0.000 2.628 187 L HA 0.370 4.697 4.340 -0.021 0.000 0.229 187 L C -0.756 175.445 176.870 -1.115 0.000 1.137 187 L CA 0.320 54.490 54.840 -1.117 0.000 0.909 187 L CB 0.201 41.400 42.059 -1.432 0.000 1.137 187 L HN 0.378 nan 8.230 nan 0.000 0.470 188 F N -1.583 118.401 119.950 0.057 0.000 2.643 188 F HA 0.342 4.856 4.527 -0.021 0.000 0.314 188 F C 0.192 176.016 175.800 0.040 0.000 1.096 188 F CA -1.326 56.705 58.000 0.051 0.000 0.953 188 F CB 1.281 40.315 39.000 0.058 0.000 1.345 188 F HN -0.280 nan 8.300 nan 0.000 0.468 189 M N 4.097 123.826 119.600 0.215 0.000 2.513 189 M HA 0.124 4.591 4.480 -0.021 0.000 0.341 189 M C -0.656 175.723 176.300 0.132 0.000 1.689 189 M CA 0.069 55.439 55.300 0.116 0.000 1.202 189 M CB -0.356 32.278 32.600 0.057 0.000 1.996 189 M HN 0.645 nan 8.290 nan 0.000 0.458 190 D N 5.691 126.157 120.400 0.109 0.000 2.332 190 D HA 0.357 4.985 4.640 -0.021 0.000 0.252 190 D C -2.416 173.917 176.300 0.056 0.000 1.050 190 D CA -1.878 52.184 54.000 0.102 0.000 0.970 190 D CB 0.369 41.230 40.800 0.102 0.000 1.141 190 D HN 0.274 nan 8.370 nan 0.000 0.485 191 P HA -0.170 nan 4.420 nan 0.000 0.216 191 P C 1.335 178.639 177.300 0.007 0.000 1.150 191 P CA 1.513 64.628 63.100 0.025 0.000 0.843 191 P CB 0.249 31.970 31.700 0.035 0.000 0.787 192 K N -0.322 120.089 120.400 0.018 0.000 2.044 192 K HA -0.048 4.259 4.320 -0.021 0.000 0.204 192 K C 2.160 178.758 176.600 -0.004 0.000 1.049 192 K CA 1.104 57.397 56.287 0.011 0.000 0.945 192 K CB -0.072 32.441 32.500 0.022 0.000 0.724 192 K HN -0.038 nan 8.250 nan 0.000 0.440 193 R N 0.352 120.852 120.500 0.001 0.000 2.115 193 R HA -0.024 4.304 4.340 -0.021 0.000 0.230 193 R C 2.304 178.583 176.300 -0.035 0.000 1.111 193 R CA 1.073 57.167 56.100 -0.010 0.000 0.976 193 R CB -0.201 30.099 30.300 0.001 0.000 0.870 193 R HN 0.250 nan 8.270 nan 0.000 0.445 194 M N 0.541 120.117 119.600 -0.040 0.000 2.286 194 M HA -0.257 4.211 4.480 -0.021 0.000 0.262 194 M C 1.674 177.889 176.300 -0.141 0.000 1.071 194 M CA 1.851 57.103 55.300 -0.081 0.000 1.091 194 M CB -0.146 32.410 32.600 -0.073 0.000 1.260 194 M HN 0.077 nan 8.290 nan 0.000 0.442 195 I N 0.898 121.372 120.570 -0.160 0.000 2.147 195 I HA -0.365 3.792 4.170 -0.021 0.000 0.245 195 I C 2.203 178.189 176.117 -0.219 0.000 1.059 195 I CA 2.020 63.162 61.300 -0.264 0.000 1.320 195 I CB -1.668 36.254 38.000 -0.131 0.000 1.021 195 I HN 0.471 nan 8.210 nan 0.000 0.415 196 E N 0.189 120.333 120.200 -0.094 0.000 2.160 196 E HA -0.168 4.170 4.350 -0.021 0.000 0.195 196 E C 2.017 178.587 176.600 -0.051 0.000 0.991 196 E CA 1.390 57.765 56.400 -0.043 0.000 0.810 196 E CB -0.182 29.510 29.700 -0.013 0.000 0.742 196 E HN 0.550 nan 8.360 nan 0.000 0.466 197 A N -0.085 122.688 122.820 -0.078 0.000 2.238 197 A HA 0.050 4.358 4.320 -0.021 0.000 0.208 197 A C 0.621 178.152 177.584 -0.087 0.000 1.177 197 A CA -0.083 51.915 52.037 -0.065 0.000 0.804 197 A CB -0.069 18.895 19.000 -0.059 0.000 0.823 197 A HN 0.197 nan 8.150 nan 0.000 0.482 198 C N 1.233 120.439 119.300 -0.157 0.000 2.405 198 C HA 0.664 5.111 4.460 -0.021 0.000 0.365 198 C C 0.003 174.976 174.990 -0.028 0.000 1.233 198 C CA -0.198 58.706 59.018 -0.190 0.000 2.230 198 C CB 0.719 28.148 27.740 -0.519 0.000 2.443 198 C HN 0.790 nan 8.230 nan 0.000 0.556 199 D N 0.293 120.736 120.400 0.072 0.000 2.970 199 D HA 0.147 4.774 4.640 -0.021 0.000 0.344 199 D C 0.087 176.520 176.300 0.221 0.000 1.365 199 D CA -0.597 53.521 54.000 0.196 0.000 0.910 199 D CB 0.003 40.888 40.800 0.141 0.000 1.445 199 D HN 0.343 nan 8.370 nan 0.000 0.532 200 E N -0.386 119.950 120.200 0.227 0.000 2.204 200 E HA -0.045 4.293 4.350 -0.021 0.000 0.195 200 E C 0.928 177.788 176.600 0.432 0.000 0.990 200 E CA 1.089 57.649 56.400 0.268 0.000 0.821 200 E CB -0.357 29.457 29.700 0.191 0.000 0.750 200 E HN 0.320 nan 8.360 nan 0.000 0.477 201 N N 0.418 119.318 118.700 0.334 0.000 2.398 201 N HA -0.006 4.721 4.740 -0.021 0.000 0.188 201 N C -0.308 175.127 175.510 -0.125 0.000 1.122 201 N CA 0.373 53.622 53.050 0.332 0.000 0.866 201 N CB 0.297 38.901 38.487 0.196 0.000 0.970 201 N HN 0.049 nan 8.380 nan 0.000 0.462 202 T N 2.014 116.553 114.554 -0.025 0.000 2.769 202 T HA 0.130 4.467 4.350 -0.021 0.000 0.293 202 T C 1.900 176.447 174.700 -0.254 0.000 0.931 202 T CA -0.284 61.726 62.100 -0.150 0.000 1.139 202 T CB 0.550 69.389 68.868 -0.050 0.000 0.881 202 T HN 0.235 nan 8.240 nan 0.000 0.532 203 I N 1.057 121.366 120.570 -0.436 0.000 2.876 203 I HA 0.457 4.615 4.170 -0.021 0.000 0.264 203 I C 0.968 177.057 176.117 -0.047 0.000 1.204 203 I CA 0.162 61.261 61.300 -0.335 0.000 1.485 203 I CB 0.035 37.825 38.000 -0.351 0.000 1.103 203 I HN 0.661 nan 8.210 nan 0.000 0.446 204 G N 0.001 108.758 108.800 -0.072 0.000 2.325 204 G HA2 0.420 4.367 3.960 -0.021 0.000 0.297 204 G HA3 0.420 4.367 3.960 -0.021 0.000 0.297 204 G C -1.724 173.117 174.900 -0.099 0.000 1.448 204 G CA -0.511 44.564 45.100 -0.042 0.000 0.838 204 G HN -0.074 nan 8.290 nan 0.000 0.579 205 V N -0.053 119.801 119.914 -0.101 0.000 2.472 205 V HA 0.600 4.707 4.120 -0.021 0.000 0.290 205 V C -0.005 175.977 176.094 -0.185 0.000 1.037 205 V CA -0.603 61.611 62.300 -0.143 0.000 0.908 205 V CB 1.642 33.394 31.823 -0.118 0.000 0.985 205 V HN 0.683 nan 8.190 nan 0.000 0.454 206 V N 7.187 126.929 119.914 -0.286 0.000 2.266 206 V HA 0.332 4.440 4.120 -0.021 0.000 0.271 206 V C -2.351 173.577 176.094 -0.276 0.000 1.032 206 V CA -1.664 60.411 62.300 -0.374 0.000 0.806 206 V CB 1.354 32.665 31.823 -0.852 0.000 1.052 206 V HN 0.756 nan 8.190 nan 0.000 0.449 207 P HA 0.290 nan 4.420 nan 0.000 0.279 207 P C -0.172 177.083 177.300 -0.074 0.000 1.239 207 P CA -0.089 62.953 63.100 -0.097 0.000 0.789 207 P CB 0.724 32.393 31.700 -0.051 0.000 0.933 208 T N 3.388 117.917 114.554 -0.041 0.000 2.733 208 T HA 0.229 4.567 4.350 -0.021 0.000 0.294 208 T C -0.239 174.489 174.700 0.046 0.000 0.956 208 T CA 0.044 62.143 62.100 -0.001 0.000 0.987 208 T CB -0.393 68.465 68.868 -0.016 0.000 0.920 208 T HN 0.173 nan 8.240 nan 0.000 0.470 209 F N 3.851 123.714 119.950 -0.145 0.000 2.626 209 F HA 0.499 5.013 4.527 -0.021 0.000 0.353 209 F C 1.005 176.809 175.800 0.006 0.000 1.230 209 F CA -0.867 57.019 58.000 -0.189 0.000 1.298 209 F CB -0.674 38.052 39.000 -0.457 0.000 1.670 209 F HN 0.832 nan 8.300 nan 0.000 0.633 210 G N 2.950 111.660 108.800 -0.150 0.000 2.607 210 G HA2 -0.021 3.927 3.960 -0.021 0.000 0.613 210 G HA3 -0.021 3.927 3.960 -0.021 0.000 0.613 210 G C -1.144 173.672 174.900 -0.140 0.000 1.099 210 G CA -0.723 44.210 45.100 -0.278 0.000 1.280 210 G HN 0.381 nan 8.290 nan 0.000 0.573 211 V N 2.194 122.035 119.914 -0.121 0.000 2.637 211 V HA 0.247 4.355 4.120 -0.021 0.000 0.296 211 V C 2.014 178.062 176.094 -0.077 0.000 1.046 211 V CA 0.973 63.231 62.300 -0.069 0.000 1.066 211 V CB 1.146 33.004 31.823 0.058 0.000 0.968 211 V HN 0.796 nan 8.190 nan 0.000 0.483 212 T N 3.467 117.849 114.554 -0.286 0.000 2.788 212 T HA -0.143 4.195 4.350 -0.021 0.000 0.268 212 T C 1.321 175.985 174.700 -0.059 0.000 1.044 212 T CA 1.872 63.779 62.100 -0.322 0.000 1.139 212 T CB -0.295 68.177 68.868 -0.660 0.000 0.867 212 T HN 0.711 nan 8.240 nan 0.000 0.454 213 Y N 1.459 121.853 120.300 0.157 0.000 2.519 213 Y HA 0.155 4.692 4.550 -0.021 0.000 0.287 213 Y C 2.606 178.687 175.900 0.302 0.000 1.128 213 Y CA 0.469 58.710 58.100 0.235 0.000 1.282 213 Y CB -0.573 38.007 38.460 0.199 0.000 1.027 213 Y HN 0.409 nan 8.280 nan 0.000 0.551 214 T N -6.818 107.930 114.554 0.323 0.000 3.029 214 T HA 0.420 4.758 4.350 -0.021 0.000 0.256 214 T C 1.719 176.511 174.700 0.153 0.000 0.914 214 T CA 0.530 62.783 62.100 0.255 0.000 0.880 214 T CB 0.180 69.233 68.868 0.308 0.000 1.246 214 T HN 0.272 nan 8.240 nan 0.000 0.523 215 G N 2.390 111.246 108.800 0.095 0.000 2.199 215 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.254 215 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.254 215 G C -0.077 174.683 174.900 -0.233 0.000 0.982 215 G CA 0.010 45.085 45.100 -0.043 0.000 0.632 215 G HN 0.733 nan 8.290 nan 0.000 0.529 216 N N 0.120 118.705 118.700 -0.192 0.000 2.503 216 N HA 0.409 5.136 4.740 -0.021 0.000 0.267 216 N C -0.558 174.634 175.510 -0.530 0.000 1.214 216 N CA -0.019 52.785 53.050 -0.409 0.000 0.959 216 N CB 0.591 38.797 38.487 -0.468 0.000 1.142 216 N HN 0.120 nan 8.380 nan 0.000 0.455 217 Y N 0.612 120.525 120.300 -0.644 0.000 2.304 217 Y HA 0.098 4.636 4.550 -0.021 0.000 0.328 217 Y C 0.949 176.357 175.900 -0.820 0.000 1.123 217 Y CA -0.298 57.315 58.100 -0.812 0.000 1.218 217 Y CB 0.461 38.229 38.460 -1.154 0.000 1.207 217 Y HN 0.325 nan 8.280 nan 0.000 0.495 218 E N 3.251 123.274 120.200 -0.294 0.000 2.257 218 E HA 0.134 4.471 4.350 -0.021 0.000 0.278 218 E C -1.248 175.260 176.600 -0.153 0.000 1.049 218 E CA -0.219 56.069 56.400 -0.187 0.000 0.876 218 E CB 0.386 30.070 29.700 -0.026 0.000 1.035 218 E HN 0.345 nan 8.360 nan 0.000 0.419 219 F N 4.980 124.969 119.950 0.064 0.000 2.413 219 F HA 0.185 4.699 4.527 -0.021 0.000 0.359 219 F C -1.412 174.402 175.800 0.022 0.000 1.122 219 F CA -2.218 55.819 58.000 0.061 0.000 1.160 219 F CB 0.883 39.906 39.000 0.037 0.000 1.146 219 F HN 0.430 nan 8.300 nan 0.000 0.514 220 P HA -0.173 nan 4.420 nan 0.000 0.221 220 P C 1.563 178.914 177.300 0.085 0.000 1.150 220 P CA 0.830 63.963 63.100 0.055 0.000 0.800 220 P CB 0.186 31.861 31.700 -0.042 0.000 0.787 221 Q N 0.690 120.541 119.800 0.086 0.000 2.002 221 Q HA -0.133 4.195 4.340 -0.021 0.000 0.204 221 Q C -0.720 175.329 176.000 0.081 0.000 0.988 221 Q CA 2.779 58.610 55.803 0.048 0.000 0.843 221 Q CB -1.761 26.971 28.738 -0.010 0.000 0.908 221 Q HN 0.174 nan 8.270 nan 0.000 0.420 222 P HA -0.119 nan 4.420 nan 0.000 0.222 222 P C 0.721 178.064 177.300 0.072 0.000 1.147 222 P CA 1.086 64.223 63.100 0.062 0.000 0.790 222 P CB -0.054 31.676 31.700 0.050 0.000 0.780 223 L N -1.699 119.572 121.223 0.080 0.000 2.072 223 L HA -0.160 4.167 4.340 -0.021 0.000 0.205 223 L C 2.759 179.660 176.870 0.052 0.000 1.079 223 L CA 1.271 56.141 54.840 0.050 0.000 0.752 223 L CB -1.296 40.782 42.059 0.033 0.000 0.906 223 L HN 0.120 nan 8.230 nan 0.000 0.436 224 H N 0.956 120.022 119.070 -0.006 0.000 2.319 224 H HA -0.196 4.348 4.556 -0.021 0.000 0.299 224 H C 1.712 177.045 175.328 0.009 0.000 1.092 224 H CA 2.191 58.234 56.048 -0.008 0.000 1.302 224 H CB 0.104 29.851 29.762 -0.025 0.000 1.373 224 H HN 0.314 nan 8.280 nan 0.000 0.497 225 D N 0.530 121.040 120.400 0.184 0.000 2.126 225 D HA -0.167 4.461 4.640 -0.021 0.000 0.190 225 D C 2.300 178.643 176.300 0.071 0.000 1.001 225 D CA 1.574 55.645 54.000 0.119 0.000 0.841 225 D CB -0.765 40.084 40.800 0.081 0.000 0.949 225 D HN 0.475 nan 8.370 nan 0.000 0.446 226 A N 0.613 123.465 122.820 0.054 0.000 1.917 226 A HA -0.183 4.124 4.320 -0.021 0.000 0.219 226 A C 2.447 180.071 177.584 0.066 0.000 1.182 226 A CA 1.271 53.337 52.037 0.049 0.000 0.633 226 A CB -0.873 18.137 19.000 0.017 0.000 0.819 226 A HN 0.262 nan 8.150 nan 0.000 0.448 227 L N -0.881 120.347 121.223 0.008 0.000 2.141 227 L HA -0.159 4.169 4.340 -0.021 0.000 0.209 227 L C 2.086 178.992 176.870 0.059 0.000 1.094 227 L CA 1.182 56.035 54.840 0.021 0.000 0.763 227 L CB -0.636 41.360 42.059 -0.104 0.000 0.908 227 L HN 0.301 nan 8.230 nan 0.000 0.437 228 D N 0.346 120.748 120.400 0.004 0.000 2.078 228 D HA -0.204 4.424 4.640 -0.021 0.000 0.193 228 D C 2.087 178.425 176.300 0.063 0.000 0.990 228 D CA 1.177 55.197 54.000 0.032 0.000 0.827 228 D CB -0.098 40.736 40.800 0.057 0.000 0.975 228 D HN 0.089 nan 8.370 nan 0.000 0.451 229 K N -0.524 119.922 120.400 0.077 0.000 2.113 229 K HA -0.194 4.113 4.320 -0.021 0.000 0.208 229 K C 2.112 178.777 176.600 0.109 0.000 1.047 229 K CA 0.860 57.194 56.287 0.079 0.000 0.928 229 K CB -0.276 32.273 32.500 0.082 0.000 0.716 229 K HN 0.048 nan 8.250 nan 0.000 0.446 230 F N 1.723 121.669 119.950 -0.006 0.000 2.146 230 F HA -0.178 4.336 4.527 -0.021 0.000 0.298 230 F C 2.475 178.274 175.800 -0.001 0.000 1.096 230 F CA 1.684 59.682 58.000 -0.003 0.000 1.275 230 F CB -0.285 38.711 39.000 -0.007 0.000 1.008 230 F HN 0.119 nan 8.300 nan 0.000 0.480 231 Q N -0.101 119.705 119.800 0.009 0.000 2.167 231 Q HA -0.128 4.199 4.340 -0.021 0.000 0.202 231 Q C 2.258 178.195 176.000 -0.104 0.000 0.970 231 Q CA 1.156 56.914 55.803 -0.075 0.000 0.855 231 Q CB -0.255 28.493 28.738 0.016 0.000 0.911 231 Q HN 0.482 nan 8.270 nan 0.000 0.438 232 A N 1.179 123.961 122.820 -0.062 0.000 1.902 232 A HA -0.223 4.085 4.320 -0.021 0.000 0.217 232 A C 1.584 179.114 177.584 -0.089 0.000 1.181 232 A CA 1.878 53.883 52.037 -0.053 0.000 0.623 232 A CB -0.482 18.506 19.000 -0.020 0.000 0.818 232 A HN 0.448 nan 8.150 nan 0.000 0.443 233 D N -0.858 119.461 120.400 -0.134 0.000 2.103 233 D HA -0.082 4.545 4.640 -0.021 0.000 0.199 233 D C 2.182 178.357 176.300 -0.208 0.000 0.978 233 D CA 2.220 56.128 54.000 -0.153 0.000 0.829 233 D CB -0.602 40.113 40.800 -0.142 0.000 0.981 233 D HN 0.623 nan 8.370 nan 0.000 0.464 234 T N -3.911 110.428 114.554 -0.358 0.000 3.015 234 T HA 0.368 4.705 4.350 -0.021 0.000 0.250 234 T C 1.736 176.304 174.700 -0.220 0.000 1.057 234 T CA 0.909 62.800 62.100 -0.349 0.000 1.066 234 T CB 0.820 69.309 68.868 -0.632 0.000 0.959 234 T HN 0.227 nan 8.240 nan 0.000 0.488 235 G N 1.599 110.284 108.800 -0.192 0.000 2.199 235 G HA2 -0.199 3.749 3.960 -0.021 0.000 0.254 235 G HA3 -0.199 3.749 3.960 -0.021 0.000 0.254 235 G C 0.033 174.893 174.900 -0.066 0.000 0.982 235 G CA 0.073 45.113 45.100 -0.100 0.000 0.632 235 G HN 0.664 nan 8.290 nan 0.000 0.529 236 I N 1.607 122.120 120.570 -0.095 0.000 2.416 236 I HA 0.309 4.467 4.170 -0.021 0.000 0.288 236 I C -0.322 175.861 176.117 0.110 0.000 1.051 236 I CA -0.415 60.906 61.300 0.036 0.000 1.375 236 I CB 1.096 39.171 38.000 0.125 0.000 1.407 236 I HN -0.038 nan 8.210 nan 0.000 0.516 237 D N 8.081 128.555 120.400 0.122 0.000 2.392 237 D HA 0.444 5.072 4.640 -0.021 0.000 0.228 237 D C -0.573 175.810 176.300 0.139 0.000 1.074 237 D CA -0.248 53.821 54.000 0.115 0.000 0.838 237 D CB 0.900 41.747 40.800 0.079 0.000 1.067 237 D HN 0.267 nan 8.370 nan 0.000 0.511 238 I N 2.864 123.506 120.570 0.120 0.000 2.404 238 I HA 0.239 4.397 4.170 -0.021 0.000 0.293 238 I C 0.123 176.263 176.117 0.038 0.000 0.992 238 I CA -0.909 60.444 61.300 0.088 0.000 1.149 238 I CB 1.729 39.762 38.000 0.055 0.000 1.315 238 I HN 0.126 nan 8.210 nan 0.000 0.446 239 D N 6.345 126.781 120.400 0.061 0.000 2.340 239 D HA 0.591 5.218 4.640 -0.021 0.000 0.251 239 D C -0.266 176.050 176.300 0.027 0.000 1.080 239 D CA -0.231 53.804 54.000 0.058 0.000 0.971 239 D CB 1.659 42.529 40.800 0.116 0.000 1.137 239 D HN 0.302 nan 8.370 nan 0.000 0.475 240 M N 0.162 119.778 119.600 0.027 0.000 2.602 240 M HA 0.340 4.808 4.480 -0.021 0.000 0.312 240 M C -0.825 175.495 176.300 0.032 0.000 1.181 240 M CA -0.747 54.551 55.300 -0.004 0.000 0.910 240 M CB 2.490 35.066 32.600 -0.040 0.000 1.723 240 M HN 0.352 nan 8.290 nan 0.000 0.459 241 H N 1.531 120.539 119.070 -0.103 0.000 2.689 241 H HA 0.521 5.064 4.556 -0.021 0.000 0.346 241 H C -1.627 173.610 175.328 -0.152 0.000 1.037 241 H CA -0.698 55.286 56.048 -0.107 0.000 1.234 241 H CB 1.123 30.858 29.762 -0.045 0.000 1.572 241 H HN 0.492 nan 8.280 nan 0.000 0.524 242 I N 3.923 124.174 120.570 -0.531 0.000 2.342 242 I HA 0.082 4.240 4.170 -0.021 0.000 0.291 242 I C 0.206 176.182 176.117 -0.236 0.000 1.010 242 I CA -0.433 60.675 61.300 -0.320 0.000 1.308 242 I CB 1.075 38.875 38.000 -0.332 0.000 1.400 242 I HN 0.746 nan 8.210 nan 0.000 0.488 243 D N 6.295 126.708 120.400 0.023 0.000 2.453 243 D HA 0.324 4.952 4.640 -0.021 0.000 0.223 243 D C 0.366 176.706 176.300 0.066 0.000 1.183 243 D CA -0.134 53.967 54.000 0.168 0.000 0.933 243 D CB 0.778 41.765 40.800 0.311 0.000 1.038 243 D HN 0.603 nan 8.370 nan 0.000 0.513 244 A N 3.336 126.148 122.820 -0.013 0.000 2.833 244 A HA 0.498 4.805 4.320 -0.021 0.000 0.293 244 A C 1.793 179.426 177.584 0.082 0.000 1.338 244 A CA 0.299 52.315 52.037 -0.035 0.000 0.959 244 A CB -0.119 18.715 19.000 -0.276 0.000 1.094 244 A HN 0.544 nan 8.150 nan 0.000 0.569 245 A N 0.711 123.602 122.820 0.118 0.000 1.896 245 A HA -0.239 4.068 4.320 -0.021 0.000 0.220 245 A C 2.448 180.197 177.584 0.275 0.000 1.206 245 A CA 2.893 55.032 52.037 0.170 0.000 0.647 245 A CB -0.654 18.391 19.000 0.074 0.000 0.828 245 A HN 1.068 nan 8.150 nan 0.000 0.455 246 S N -2.186 113.647 115.700 0.222 0.000 2.655 246 S HA 0.276 4.733 4.470 -0.021 0.000 0.231 246 S C 2.133 176.827 174.600 0.157 0.000 1.044 246 S CA 0.854 59.252 58.200 0.331 0.000 0.910 246 S CB -1.196 62.236 63.200 0.386 0.000 0.833 246 S HN 0.836 nan 8.310 nan 0.000 0.581 247 G N 1.676 110.453 108.800 -0.038 0.000 2.499 247 G HA2 0.006 3.953 3.960 -0.021 0.000 0.221 247 G HA3 0.006 3.953 3.960 -0.021 0.000 0.221 247 G C 1.353 176.202 174.900 -0.085 0.000 1.109 247 G CA 0.820 45.830 45.100 -0.150 0.000 0.749 247 G HN 0.676 nan 8.290 nan 0.000 0.568 248 G N 0.189 108.996 108.800 0.013 0.000 2.475 248 G HA2 -0.131 3.817 3.960 -0.021 0.000 0.220 248 G HA3 -0.131 3.817 3.960 -0.021 0.000 0.220 248 G C 0.882 175.855 174.900 0.122 0.000 1.125 248 G CA 0.444 45.537 45.100 -0.012 0.000 0.755 248 G HN 0.409 nan 8.290 nan 0.000 0.565 249 F N -0.274 119.949 119.950 0.456 0.000 2.855 249 F HA 0.520 5.036 4.527 -0.019 0.000 0.317 249 F C 1.154 177.313 175.800 0.598 0.000 1.169 249 F CA -0.332 58.007 58.000 0.566 0.000 1.299 249 F CB 0.581 39.932 39.000 0.584 0.000 0.962 249 F HN -0.032 nan 8.300 nan 0.000 0.506 250 L N -1.276 120.249 121.223 0.503 0.000 2.691 250 L HA 0.316 4.644 4.340 -0.021 0.000 0.185 250 L C 2.395 179.484 176.870 0.366 0.000 1.081 250 L CA 0.712 55.832 54.840 0.466 0.000 0.865 250 L CB -0.780 41.426 42.059 0.246 0.000 1.370 250 L HN 0.066 nan 8.230 nan 0.000 0.488 251 A N 1.110 124.034 122.820 0.173 0.000 1.908 251 A HA -0.098 4.210 4.320 -0.021 0.000 0.218 251 A C -0.515 177.130 177.584 0.102 0.000 1.181 251 A CA 1.901 53.996 52.037 0.098 0.000 0.627 251 A CB -1.875 17.077 19.000 -0.079 0.000 0.818 251 A HN 0.263 nan 8.150 nan 0.000 0.445 252 P HA -0.083 nan 4.420 nan 0.000 0.226 252 P C 0.536 177.553 177.300 -0.472 0.000 1.146 252 P CA 0.950 63.904 63.100 -0.243 0.000 0.773 252 P CB -0.103 31.307 31.700 -0.484 0.000 0.772 253 F N -1.606 118.453 119.950 0.181 0.000 2.453 253 F HA 0.028 4.544 4.527 -0.019 0.000 0.284 253 F C 2.065 177.944 175.800 0.132 0.000 1.065 253 F CA 0.490 58.586 58.000 0.160 0.000 1.411 253 F CB -1.200 37.930 39.000 0.217 0.000 1.131 253 F HN -0.285 nan 8.300 nan 0.000 0.582 254 V N -2.606 117.475 119.914 0.279 0.000 3.650 254 V HA 0.628 4.736 4.120 -0.021 0.000 0.271 254 V C 0.609 176.736 176.094 0.055 0.000 1.281 254 V CA 0.450 62.833 62.300 0.137 0.000 1.120 254 V CB -0.444 31.404 31.823 0.042 0.000 0.856 254 V HN 0.188 nan 8.190 nan 0.000 0.443 255 A N 1.146 124.012 122.820 0.077 0.000 3.200 255 A HA 0.641 4.949 4.320 -0.021 0.000 0.274 255 A C -2.159 175.481 177.584 0.095 0.000 1.220 255 A CA -0.283 51.792 52.037 0.062 0.000 0.904 255 A CB 0.423 19.452 19.000 0.048 0.000 1.415 255 A HN 0.244 nan 8.150 nan 0.000 0.630 256 P HA 0.066 nan 4.420 nan 0.000 0.249 256 P C -0.022 177.333 177.300 0.092 0.000 1.229 256 P CA 0.932 64.095 63.100 0.105 0.000 0.788 256 P CB 0.104 31.848 31.700 0.075 0.000 1.072 257 D N -0.872 119.566 120.400 0.063 0.000 2.388 257 D HA 0.098 4.726 4.640 -0.021 0.000 0.221 257 D C 0.523 176.847 176.300 0.039 0.000 1.133 257 D CA -0.290 53.725 54.000 0.026 0.000 0.831 257 D CB -0.539 40.260 40.800 -0.001 0.000 0.962 257 D HN 0.174 nan 8.370 nan 0.000 0.502 258 I N 1.478 122.112 120.570 0.106 0.000 2.436 258 I HA 0.045 4.203 4.170 -0.021 0.000 0.289 258 I C -0.083 176.135 176.117 0.168 0.000 1.083 258 I CA -0.599 60.796 61.300 0.158 0.000 1.372 258 I CB 1.127 39.269 38.000 0.236 0.000 1.408 258 I HN -0.152 nan 8.210 nan 0.000 0.516 259 V N 8.080 128.020 119.914 0.043 0.000 2.356 259 V HA 0.058 4.165 4.120 -0.021 0.000 0.258 259 V C 0.606 176.634 176.094 -0.111 0.000 1.065 259 V CA -0.091 62.151 62.300 -0.097 0.000 0.935 259 V CB -0.167 31.567 31.823 -0.149 0.000 1.061 259 V HN 0.930 nan 8.190 nan 0.000 0.484 260 W N 3.574 124.646 121.300 -0.379 0.000 2.413 260 W HA 0.277 4.924 4.660 -0.021 0.000 0.288 260 W C -0.079 176.062 176.519 -0.629 0.000 0.958 260 W CA 0.188 57.177 57.345 -0.594 0.000 1.333 260 W CB -0.008 28.778 29.460 -1.123 0.000 1.002 260 W HN 0.624 nan 8.180 nan 0.000 0.562 261 D N 0.554 120.094 120.400 -1.434 0.000 2.538 261 D HA 0.207 4.834 4.640 -0.021 0.000 0.262 261 D C 0.823 176.612 176.300 -0.852 0.000 1.186 261 D CA -0.671 52.367 54.000 -1.603 0.000 1.090 261 D CB -0.482 39.152 40.800 -1.944 0.000 1.187 261 D HN -0.240 nan 8.370 nan 0.000 0.614 262 F N -0.233 119.447 119.950 -0.451 0.000 2.529 262 F HA 0.072 4.587 4.527 -0.021 0.000 0.297 262 F C 2.376 178.053 175.800 -0.204 0.000 1.114 262 F CA 0.495 58.355 58.000 -0.233 0.000 1.467 262 F CB -0.534 38.397 39.000 -0.115 0.000 1.096 262 F HN 0.070 nan 8.300 nan 0.000 0.586 263 R N 0.116 120.519 120.500 -0.161 0.000 2.091 263 R HA -0.094 4.234 4.340 -0.021 0.000 0.238 263 R C 0.568 176.747 176.300 -0.201 0.000 1.136 263 R CA 0.721 56.695 56.100 -0.211 0.000 0.959 263 R CB -0.482 29.617 30.300 -0.334 0.000 0.856 263 R HN 0.217 nan 8.270 nan 0.000 0.437 264 L N 3.101 124.170 121.223 -0.257 0.000 2.407 264 L HA 0.095 4.423 4.340 -0.021 0.000 0.282 264 L C -1.365 175.478 176.870 -0.044 0.000 1.110 264 L CA -1.425 53.235 54.840 -0.300 0.000 0.863 264 L CB 0.850 42.698 42.059 -0.351 0.000 1.207 264 L HN 0.013 nan 8.230 nan 0.000 0.454 265 P HA -0.193 nan 4.420 nan 0.000 0.218 265 P C 1.131 178.550 177.300 0.198 0.000 1.146 265 P CA 1.391 64.575 63.100 0.139 0.000 0.813 265 P CB 0.175 31.957 31.700 0.136 0.000 0.778 266 R N -0.575 120.121 120.500 0.327 0.000 2.200 266 R HA 0.101 4.428 4.340 -0.021 0.000 0.208 266 R C 0.516 176.880 176.300 0.106 0.000 1.033 266 R CA -0.006 56.176 56.100 0.137 0.000 1.000 266 R CB -0.214 30.034 30.300 -0.087 0.000 0.906 266 R HN 0.051 nan 8.270 nan 0.000 0.462 267 V N 2.394 122.365 119.914 0.095 0.000 2.458 267 V HA -0.065 4.042 4.120 -0.021 0.000 0.287 267 V C 0.911 177.096 176.094 0.151 0.000 1.009 267 V CA 1.031 63.331 62.300 0.000 0.000 1.091 267 V CB 0.890 32.586 31.823 -0.212 0.000 0.960 267 V HN 0.213 nan 8.190 nan 0.000 0.476 268 K N 2.428 122.934 120.400 0.176 0.000 2.374 268 K HA 0.229 4.536 4.320 -0.021 0.000 0.202 268 K C 0.189 177.027 176.600 0.396 0.000 1.040 268 K CA 0.236 56.710 56.287 0.311 0.000 1.085 268 K CB 0.780 33.443 32.500 0.271 0.000 0.873 268 K HN 0.855 nan 8.250 nan 0.000 0.539 269 S N -0.485 115.338 115.700 0.205 0.000 2.558 269 S HA 0.551 5.008 4.470 -0.021 0.000 0.277 269 S C -1.095 173.221 174.600 -0.475 0.000 1.143 269 S CA -1.049 57.146 58.200 -0.009 0.000 0.865 269 S CB 1.259 64.420 63.200 -0.065 0.000 1.102 269 S HN 0.016 nan 8.310 nan 0.000 0.454 270 I N 1.815 122.077 120.570 -0.513 0.000 2.769 270 I HA 0.718 4.875 4.170 -0.021 0.000 0.298 270 I C -0.527 175.327 176.117 -0.439 0.000 1.128 270 I CA -0.494 60.329 61.300 -0.796 0.000 1.031 270 I CB 2.604 39.931 38.000 -1.121 0.000 1.235 270 I HN 0.958 nan 8.210 nan 0.000 0.423 271 S N 4.000 119.486 115.700 -0.357 0.000 2.549 271 S HA 0.981 5.439 4.470 -0.021 0.000 0.280 271 S C -1.035 173.639 174.600 0.123 0.000 1.109 271 S CA -0.547 57.690 58.200 0.062 0.000 0.905 271 S CB 2.360 65.701 63.200 0.234 0.000 1.081 271 S HN 0.964 nan 8.310 nan 0.000 0.477 272 A N 1.573 124.626 122.820 0.388 0.000 2.606 272 A HA 0.812 5.120 4.320 -0.021 0.000 0.293 272 A C -0.602 177.266 177.584 0.473 0.000 1.082 272 A CA -0.851 51.469 52.037 0.472 0.000 0.685 272 A CB 1.473 20.879 19.000 0.677 0.000 1.284 272 A HN 0.927 nan 8.150 nan 0.000 0.408 273 S N 0.588 116.511 115.700 0.372 0.000 2.452 273 S HA 0.427 4.884 4.470 -0.021 0.000 0.284 273 S C 1.431 176.146 174.600 0.193 0.000 1.171 273 S CA 0.075 58.332 58.200 0.094 0.000 1.064 273 S CB 1.360 64.557 63.200 -0.005 0.000 0.967 273 S HN 1.210 nan 8.310 nan 0.000 0.484 274 G N 2.081 110.889 108.800 0.014 0.000 2.408 274 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.217 274 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.217 274 G C 1.010 175.893 174.900 -0.028 0.000 1.150 274 G CA 0.362 45.477 45.100 0.025 0.000 0.776 274 G HN 0.939 nan 8.290 nan 0.000 0.542 275 H N -0.454 118.658 119.070 0.070 0.000 2.547 275 H HA 0.381 4.924 4.556 -0.021 0.000 0.274 275 H C 1.442 176.804 175.328 0.056 0.000 1.024 275 H CA 0.300 56.369 56.048 0.035 0.000 1.155 275 H CB 0.294 30.057 29.762 0.001 0.000 1.344 275 H HN 0.243 nan 8.280 nan 0.000 0.598 276 K N 0.439 120.974 120.400 0.225 0.000 3.860 276 K HA 0.212 4.519 4.320 -0.021 0.000 0.165 276 K C 0.738 177.380 176.600 0.070 0.000 1.146 276 K CA -0.237 56.185 56.287 0.224 0.000 1.673 276 K CB 0.162 32.920 32.500 0.431 0.000 2.306 276 K HN 0.007 nan 8.250 nan 0.000 0.504 277 F N 0.536 120.652 119.950 0.276 0.000 2.780 277 F HA 0.120 4.635 4.527 -0.019 0.000 0.299 277 F C 1.688 177.647 175.800 0.264 0.000 1.146 277 F CA 0.386 58.546 58.000 0.266 0.000 1.428 277 F CB 0.204 39.390 39.000 0.309 0.000 1.115 277 F HN 0.400 nan 8.300 nan 0.000 0.583 278 G N -0.537 108.379 108.800 0.192 0.000 3.026 278 G HA2 0.135 4.083 3.960 -0.021 0.000 0.208 278 G HA3 0.135 4.083 3.960 -0.021 0.000 0.208 278 G C 1.083 176.000 174.900 0.027 0.000 1.169 278 G CA 0.065 45.011 45.100 -0.257 0.000 0.788 278 G HN 0.439 nan 8.290 nan 0.000 0.533 279 L N -2.503 118.761 121.223 0.070 0.000 5.081 279 L HA -0.208 4.119 4.340 -0.021 0.000 0.423 279 L C 1.390 178.288 176.870 0.047 0.000 1.019 279 L CA 0.071 54.938 54.840 0.044 0.000 1.223 279 L CB -2.117 39.935 42.059 -0.012 0.000 1.940 279 L HN 0.384 nan 8.230 nan 0.000 0.675 280 A N 0.482 123.325 122.820 0.037 0.000 2.332 280 A HA 0.666 4.973 4.320 -0.021 0.000 0.258 280 A C -1.798 175.821 177.584 0.059 0.000 1.087 280 A CA -0.879 51.182 52.037 0.039 0.000 0.802 280 A CB 0.083 19.099 19.000 0.027 0.000 1.042 280 A HN 0.063 nan 8.150 nan 0.000 0.489 281 P HA 0.119 nan 4.420 nan 0.000 0.270 281 P C -0.190 177.132 177.300 0.037 0.000 1.223 281 P CA -0.106 62.992 63.100 -0.003 0.000 0.785 281 P CB 0.292 31.953 31.700 -0.066 0.000 0.923 282 L N 0.854 122.063 121.223 -0.023 0.000 2.628 282 L HA 0.011 4.339 4.340 -0.021 0.000 0.292 282 L C 1.612 178.470 176.870 -0.019 0.000 1.250 282 L CA 1.592 56.361 54.840 -0.120 0.000 0.892 282 L CB -1.047 40.890 42.059 -0.203 0.000 1.138 282 L HN 0.903 nan 8.230 nan 0.000 0.502 283 G N 1.980 110.850 108.800 0.117 0.000 2.145 283 G HA2 -0.188 3.760 3.960 -0.021 0.000 0.176 283 G HA3 -0.188 3.760 3.960 -0.021 0.000 0.176 283 G C -0.434 174.457 174.900 -0.015 0.000 1.013 283 G CA -0.297 44.827 45.100 0.040 0.000 0.689 283 G HN 0.810 nan 8.290 nan 0.000 0.506 284 C N 0.638 119.971 119.300 0.054 0.000 2.599 284 C HA 0.881 5.329 4.460 -0.021 0.000 0.354 284 C C 0.597 175.294 174.990 -0.488 0.000 1.092 284 C CA 0.670 59.511 59.018 -0.294 0.000 1.280 284 C CB 0.571 28.172 27.740 -0.232 0.000 1.829 284 C HN 1.483 nan 8.230 nan 0.000 0.454 285 G N 3.367 111.804 108.800 -0.605 0.000 2.658 285 G HA2 0.820 4.767 3.960 -0.021 0.000 0.292 285 G HA3 0.820 4.767 3.960 -0.021 0.000 0.292 285 G C -2.072 172.441 174.900 -0.645 0.000 1.320 285 G CA -0.621 44.201 45.100 -0.463 0.000 0.933 285 G HN 0.752 nan 8.290 nan 0.000 0.476 286 W N -0.493 120.911 121.300 0.173 0.000 2.998 286 W HA 0.571 5.218 4.660 -0.022 0.000 0.335 286 W C -0.878 175.780 176.519 0.231 0.000 1.110 286 W CA -0.908 56.572 57.345 0.226 0.000 1.230 286 W CB 2.627 32.284 29.460 0.329 0.000 1.405 286 W HN 0.398 nan 8.180 nan 0.000 0.493 287 V N 6.029 126.183 119.914 0.399 0.000 2.577 287 V HA 0.584 4.692 4.120 -0.021 0.000 0.303 287 V C -1.097 175.079 176.094 0.136 0.000 1.042 287 V CA -0.803 61.598 62.300 0.169 0.000 0.872 287 V CB 1.035 32.803 31.823 -0.092 0.000 0.998 287 V HN 0.405 nan 8.190 nan 0.000 0.423 288 I N 6.174 126.850 120.570 0.177 0.000 2.493 288 I HA 0.494 4.652 4.170 -0.021 0.000 0.298 288 I C -0.345 175.822 176.117 0.084 0.000 0.998 288 I CA -0.589 60.873 61.300 0.269 0.000 1.137 288 I CB 1.913 40.225 38.000 0.519 0.000 1.310 288 I HN 0.581 nan 8.210 nan 0.000 0.445 289 W N 4.548 126.003 121.300 0.259 0.000 2.570 289 W HA 0.355 5.002 4.660 -0.021 0.000 0.337 289 W C 1.469 177.899 176.519 -0.148 0.000 1.067 289 W CA -0.582 56.870 57.345 0.179 0.000 1.229 289 W CB 1.668 31.220 29.460 0.154 0.000 1.355 289 W HN 0.662 nan 8.180 nan 0.000 0.555 290 R N 0.800 121.314 120.500 0.024 0.000 2.117 290 R HA -0.205 4.123 4.340 -0.021 0.000 0.243 290 R C -0.314 175.869 176.300 -0.194 0.000 1.143 290 R CA 2.432 58.321 56.100 -0.352 0.000 0.968 290 R CB 0.019 30.339 30.300 0.034 0.000 0.863 290 R HN 0.635 nan 8.270 nan 0.000 0.444 291 D N -3.524 116.878 120.400 0.003 0.000 2.792 291 D HA 0.039 4.667 4.640 -0.021 0.000 0.335 291 D C 0.048 176.377 176.300 0.048 0.000 1.353 291 D CA -0.678 53.327 54.000 0.009 0.000 0.839 291 D CB 0.136 40.933 40.800 -0.006 0.000 1.396 291 D HN -0.215 nan 8.370 nan 0.000 0.479 292 E N 0.411 120.620 120.200 0.016 0.000 2.113 292 E HA -0.289 4.049 4.350 -0.021 0.000 0.210 292 E C 1.377 177.963 176.600 -0.023 0.000 1.040 292 E CA 2.033 58.427 56.400 -0.010 0.000 0.847 292 E CB -0.292 29.401 29.700 -0.012 0.000 0.755 292 E HN 0.674 nan 8.360 nan 0.000 0.459 293 E N 0.223 120.425 120.200 0.004 0.000 2.274 293 E HA -0.021 4.317 4.350 -0.021 0.000 0.194 293 E C 1.865 178.483 176.600 0.031 0.000 0.996 293 E CA 0.666 57.072 56.400 0.009 0.000 0.840 293 E CB -0.054 29.661 29.700 0.024 0.000 0.772 293 E HN 0.288 nan 8.360 nan 0.000 0.491 294 A N 0.599 123.463 122.820 0.074 0.000 2.070 294 A HA -0.080 4.227 4.320 -0.021 0.000 0.220 294 A C 1.031 178.624 177.584 0.015 0.000 1.159 294 A CA 0.596 52.732 52.037 0.166 0.000 0.656 294 A CB -0.008 19.210 19.000 0.363 0.000 0.800 294 A HN 0.185 nan 8.150 nan 0.000 0.453 295 L N 0.878 121.970 121.223 -0.217 0.000 2.301 295 L HA 0.485 4.812 4.340 -0.021 0.000 0.278 295 L C -2.755 173.909 176.870 -0.344 0.000 1.022 295 L CA -2.641 51.886 54.840 -0.521 0.000 0.854 295 L CB 1.066 42.639 42.059 -0.809 0.000 1.226 295 L HN -0.136 nan 8.230 nan 0.000 0.429 296 P HA 0.023 nan 4.420 nan 0.000 0.262 296 P C 0.243 177.365 177.300 -0.297 0.000 1.182 296 P CA 0.055 63.041 63.100 -0.189 0.000 0.761 296 P CB 0.559 32.198 31.700 -0.102 0.000 0.795 297 Q N 2.301 121.982 119.800 -0.199 0.000 2.226 297 Q HA -0.182 4.146 4.340 -0.021 0.000 0.204 297 Q C 1.240 177.076 176.000 -0.273 0.000 0.975 297 Q CA 1.694 57.369 55.803 -0.214 0.000 0.866 297 Q CB -0.153 28.506 28.738 -0.133 0.000 0.915 297 Q HN 0.537 nan 8.270 nan 0.000 0.440 298 E N 0.011 120.066 120.200 -0.241 0.000 2.333 298 E HA -0.091 4.247 4.350 -0.021 0.000 0.198 298 E C 1.726 178.024 176.600 -0.503 0.000 1.007 298 E CA 0.480 56.715 56.400 -0.276 0.000 0.845 298 E CB -0.121 29.551 29.700 -0.046 0.000 0.766 298 E HN 0.293 nan 8.360 nan 0.000 0.507 299 L N -0.076 120.762 121.223 -0.642 0.000 2.375 299 L HA 0.072 4.400 4.340 -0.021 0.000 0.215 299 L C 0.203 176.726 176.870 -0.577 0.000 1.108 299 L CA -0.014 54.339 54.840 -0.811 0.000 0.830 299 L CB 0.362 41.615 42.059 -1.344 0.000 0.959 299 L HN -0.052 nan 8.230 nan 0.000 0.457 300 V N 0.653 120.274 119.914 -0.487 0.000 2.406 300 V HA 0.154 4.261 4.120 -0.021 0.000 0.272 300 V C -0.288 175.651 176.094 -0.258 0.000 1.043 300 V CA -0.305 61.861 62.300 -0.222 0.000 0.915 300 V CB 0.719 32.432 31.823 -0.182 0.000 0.988 300 V HN -0.061 nan 8.190 nan 0.000 0.466 301 F N 3.627 123.610 119.950 0.055 0.000 2.408 301 F HA 0.426 4.940 4.527 -0.021 0.000 0.344 301 F C 0.906 176.753 175.800 0.079 0.000 1.112 301 F CA -0.520 57.523 58.000 0.072 0.000 1.096 301 F CB 0.998 40.064 39.000 0.110 0.000 1.129 301 F HN 0.414 nan 8.300 nan 0.000 0.486 302 N N 3.750 122.570 118.700 0.199 0.000 2.500 302 N HA 0.222 4.949 4.740 -0.021 0.000 0.236 302 N C -0.688 174.930 175.510 0.181 0.000 1.022 302 N CA -0.190 52.951 53.050 0.152 0.000 0.935 302 N CB 1.442 39.978 38.487 0.081 0.000 1.147 302 N HN 0.389 nan 8.380 nan 0.000 0.512 303 V N -0.412 119.616 119.914 0.190 0.000 2.775 303 V HA 0.325 4.432 4.120 -0.021 0.000 0.299 303 V C 0.394 176.597 176.094 0.181 0.000 1.062 303 V CA -0.610 61.801 62.300 0.184 0.000 1.063 303 V CB 1.053 32.987 31.823 0.185 0.000 0.994 303 V HN 0.289 nan 8.190 nan 0.000 0.483 304 D N 2.822 123.320 120.400 0.164 0.000 2.255 304 D HA 0.588 5.216 4.640 -0.021 0.000 0.249 304 D C -0.483 175.957 176.300 0.233 0.000 1.078 304 D CA 0.393 54.486 54.000 0.155 0.000 0.896 304 D CB 1.383 42.235 40.800 0.087 0.000 1.194 304 D HN 0.850 nan 8.370 nan 0.000 0.429 305 Y N -1.093 119.214 120.300 0.011 0.000 2.728 305 Y HA 0.366 4.903 4.550 -0.021 0.000 0.330 305 Y C 0.064 175.960 175.900 -0.007 0.000 1.234 305 Y CA -0.990 57.109 58.100 -0.001 0.000 1.070 305 Y CB 0.243 38.694 38.460 -0.016 0.000 1.300 305 Y HN 0.190 nan 8.280 nan 0.000 0.467 306 L N 1.143 122.254 121.223 -0.186 0.000 2.201 306 L HA 0.140 4.468 4.340 -0.021 0.000 0.212 306 L C 1.296 177.956 176.870 -0.349 0.000 1.105 306 L CA 1.609 56.323 54.840 -0.211 0.000 0.775 306 L CB -0.151 41.871 42.059 -0.062 0.000 0.913 306 L HN 1.000 nan 8.230 nan 0.000 0.440 307 G N -0.746 107.651 108.800 -0.672 0.000 4.975 307 G HA2 0.509 4.457 3.960 -0.021 0.000 0.312 307 G HA3 0.509 4.457 3.960 -0.021 0.000 0.312 307 G C 0.142 174.707 174.900 -0.559 0.000 1.425 307 G CA 0.277 45.101 45.100 -0.461 0.000 1.076 307 G HN 0.414 nan 8.290 nan 0.000 0.586 308 G N 0.334 108.823 108.800 -0.519 0.000 2.384 308 G HA2 0.265 4.212 3.960 -0.021 0.000 0.204 308 G HA3 0.265 4.212 3.960 -0.021 0.000 0.204 308 G C -0.660 174.055 174.900 -0.308 0.000 1.237 308 G CA -0.217 44.694 45.100 -0.315 0.000 1.060 308 G HN 1.284 nan 8.290 nan 0.000 0.514 309 Q N -1.133 118.663 119.800 -0.007 0.000 2.289 309 Q HA 0.760 5.088 4.340 -0.021 0.000 0.270 309 Q C -1.176 174.963 176.000 0.232 0.000 1.038 309 Q CA -1.007 54.901 55.803 0.175 0.000 0.812 309 Q CB 2.202 30.994 28.738 0.091 0.000 1.300 309 Q HN 0.736 nan 8.270 nan 0.000 0.427 310 I N 1.860 122.589 120.570 0.264 0.000 2.404 310 I HA 0.513 4.670 4.170 -0.021 0.000 0.293 310 I C 0.366 176.535 176.117 0.087 0.000 0.992 310 I CA -0.962 60.409 61.300 0.119 0.000 1.149 310 I CB 1.971 39.969 38.000 -0.004 0.000 1.315 310 I HN 0.877 nan 8.210 nan 0.000 0.446 311 G N 3.911 112.757 108.800 0.077 0.000 2.333 311 G HA2 0.470 4.417 3.960 -0.021 0.000 0.290 311 G HA3 0.470 4.417 3.960 -0.021 0.000 0.290 311 G C -0.001 174.965 174.900 0.111 0.000 1.150 311 G CA -0.217 44.937 45.100 0.089 0.000 0.895 311 G HN 0.610 nan 8.290 nan 0.000 0.444 312 T N -0.562 114.094 114.554 0.169 0.000 2.945 312 T HA 0.685 5.023 4.350 -0.021 0.000 0.286 312 T C -0.969 173.951 174.700 0.367 0.000 1.025 312 T CA -0.868 61.370 62.100 0.230 0.000 1.039 312 T CB 1.970 70.958 68.868 0.199 0.000 1.068 312 T HN 0.385 nan 8.240 nan 0.000 0.497 313 F N 1.538 121.604 119.950 0.193 0.000 2.659 313 F HA 0.742 5.257 4.527 -0.020 0.000 0.342 313 F C -0.774 175.174 175.800 0.247 0.000 1.168 313 F CA -1.190 56.920 58.000 0.184 0.000 1.003 313 F CB 0.649 39.675 39.000 0.043 0.000 1.267 313 F HN 1.159 nan 8.300 nan 0.000 0.463 314 A N 5.821 128.667 122.820 0.043 0.000 2.599 314 A HA 0.530 4.837 4.320 -0.021 0.000 0.294 314 A C -0.367 177.230 177.584 0.021 0.000 1.055 314 A CA -0.609 51.393 52.037 -0.058 0.000 0.683 314 A CB 0.523 19.599 19.000 0.128 0.000 1.278 314 A HN 0.636 nan 8.150 nan 0.000 0.412 315 I N 0.630 121.189 120.570 -0.019 0.000 2.400 315 I HA -0.055 4.102 4.170 -0.021 0.000 0.248 315 I C 0.905 177.071 176.117 0.081 0.000 1.109 315 I CA 0.477 61.809 61.300 0.053 0.000 1.425 315 I CB -0.077 37.959 38.000 0.060 0.000 1.094 315 I HN 0.572 nan 8.210 nan 0.000 0.425 316 N N 0.230 118.964 118.700 0.057 0.000 2.467 316 N HA 0.094 4.822 4.740 -0.021 0.000 0.262 316 N C 0.082 175.744 175.510 0.254 0.000 1.234 316 N CA 0.068 53.175 53.050 0.095 0.000 0.952 316 N CB 1.598 40.078 38.487 -0.012 0.000 1.158 316 N HN -0.035 nan 8.380 nan 0.000 0.463 317 F N 0.325 120.320 119.950 0.074 0.000 2.276 317 F HA 0.247 4.762 4.527 -0.020 0.000 0.213 317 F C 0.767 176.663 175.800 0.160 0.000 1.098 317 F CA -0.051 58.022 58.000 0.121 0.000 1.162 317 F CB -0.365 38.672 39.000 0.062 0.000 1.511 317 F HN 0.196 nan 8.300 nan 0.000 0.540 318 S N 2.452 118.303 115.700 0.251 0.000 2.528 318 S HA 0.541 4.998 4.470 -0.021 0.000 0.277 318 S C -0.645 174.012 174.600 0.094 0.000 1.297 318 S CA -0.497 57.775 58.200 0.119 0.000 1.052 318 S CB 0.256 63.554 63.200 0.163 0.000 0.917 318 S HN 0.449 nan 8.310 nan 0.000 0.492 319 R N 1.766 122.308 120.500 0.071 0.000 2.728 319 R HA 0.447 4.774 4.340 -0.021 0.000 0.274 319 R C -3.644 172.661 176.300 0.008 0.000 1.032 319 R CA -1.883 54.224 56.100 0.012 0.000 0.866 319 R CB 0.321 30.588 30.300 -0.055 0.000 1.263 319 R HN 0.273 nan 8.270 nan 0.000 0.475 320 P HA 0.085 nan 4.420 nan 0.000 0.272 320 P C -0.121 177.156 177.300 -0.038 0.000 1.223 320 P CA -0.133 62.931 63.100 -0.060 0.000 0.784 320 P CB 1.094 32.750 31.700 -0.074 0.000 0.923 321 A N 2.182 124.984 122.820 -0.029 0.000 2.345 321 A HA 0.246 4.554 4.320 -0.021 0.000 0.225 321 A C 2.125 179.701 177.584 -0.014 0.000 1.243 321 A CA 0.803 52.861 52.037 0.035 0.000 0.875 321 A CB -1.187 17.852 19.000 0.066 0.000 0.929 321 A HN 0.597 nan 8.150 nan 0.000 0.502 322 G N 0.413 109.181 108.800 -0.053 0.000 2.574 322 G HA2 -0.352 3.595 3.960 -0.021 0.000 0.220 322 G HA3 -0.352 3.595 3.960 -0.021 0.000 0.220 322 G C 1.434 176.313 174.900 -0.036 0.000 1.173 322 G CA 1.497 46.566 45.100 -0.052 0.000 0.772 322 G HN 0.545 nan 8.290 nan 0.000 0.585 323 Q N -0.376 119.392 119.800 -0.053 0.000 2.119 323 Q HA 0.070 4.398 4.340 -0.021 0.000 0.201 323 Q C 2.785 178.782 176.000 -0.005 0.000 0.972 323 Q CA 0.895 56.671 55.803 -0.045 0.000 0.847 323 Q CB -0.511 28.178 28.738 -0.082 0.000 0.903 323 Q HN 0.335 nan 8.270 nan 0.000 0.433 324 V N 0.408 120.324 119.914 0.004 0.000 2.343 324 V HA -0.261 3.846 4.120 -0.021 0.000 0.247 324 V C 1.919 178.105 176.094 0.152 0.000 1.051 324 V CA 1.667 64.040 62.300 0.121 0.000 1.036 324 V CB -0.347 31.578 31.823 0.169 0.000 0.654 324 V HN 0.365 nan 8.190 nan 0.000 0.451 325 I N 0.105 120.737 120.570 0.104 0.000 2.226 325 I HA -0.221 3.936 4.170 -0.021 0.000 0.245 325 I C 2.603 178.817 176.117 0.161 0.000 1.100 325 I CA 1.430 62.808 61.300 0.130 0.000 1.374 325 I CB -0.610 37.432 38.000 0.071 0.000 1.057 325 I HN 0.284 nan 8.210 nan 0.000 0.413 326 A N 0.265 123.138 122.820 0.088 0.000 1.877 326 A HA -0.304 4.003 4.320 -0.021 0.000 0.216 326 A C 2.275 179.930 177.584 0.118 0.000 1.186 326 A CA 2.118 54.211 52.037 0.093 0.000 0.620 326 A CB -0.698 18.316 19.000 0.023 0.000 0.822 326 A HN 0.443 nan 8.150 nan 0.000 0.443 327 Q N -1.637 118.189 119.800 0.042 0.000 2.084 327 Q HA -0.213 4.115 4.340 -0.021 0.000 0.202 327 Q C 1.841 177.608 176.000 -0.388 0.000 0.978 327 Q CA 2.170 57.882 55.803 -0.150 0.000 0.844 327 Q CB -0.600 28.122 28.738 -0.027 0.000 0.898 327 Q HN 0.687 nan 8.270 nan 0.000 0.426 328 Y N -0.160 120.010 120.300 -0.217 0.000 2.097 328 Y HA -0.323 4.214 4.550 -0.023 0.000 0.282 328 Y C 2.090 178.006 175.900 0.025 0.000 1.152 328 Y CA 2.103 60.147 58.100 -0.093 0.000 1.136 328 Y CB -0.939 37.558 38.460 0.061 0.000 0.975 328 Y HN 0.387 nan 8.280 nan 0.000 0.498 329 Y N 1.246 121.536 120.300 -0.016 0.000 2.151 329 Y HA -0.265 4.276 4.550 -0.015 0.000 0.284 329 Y C 2.201 178.072 175.900 -0.049 0.000 1.166 329 Y CA 2.327 60.398 58.100 -0.049 0.000 1.163 329 Y CB -0.463 38.006 38.460 0.015 0.000 0.974 329 Y HN 0.190 nan 8.280 nan 0.000 0.511 330 E N -0.255 119.849 120.200 -0.160 0.000 2.077 330 E HA -0.166 4.171 4.350 -0.021 0.000 0.193 330 E C 2.097 178.743 176.600 0.076 0.000 0.989 330 E CA 1.166 57.467 56.400 -0.166 0.000 0.800 330 E CB -0.582 29.110 29.700 -0.013 0.000 0.746 330 E HN 0.457 nan 8.360 nan 0.000 0.452 331 F N 1.152 121.106 119.950 0.007 0.000 2.051 331 F HA -0.125 4.391 4.527 -0.019 0.000 0.296 331 F C 2.535 178.268 175.800 -0.112 0.000 1.122 331 F CA 0.591 58.601 58.000 0.017 0.000 1.201 331 F CB -1.285 37.684 39.000 -0.051 0.000 0.978 331 F HN -0.018 nan 8.300 nan 0.000 0.472 332 L N 0.097 121.265 121.223 -0.093 0.000 2.046 332 L HA -0.221 4.107 4.340 -0.021 0.000 0.208 332 L C 2.787 179.570 176.870 -0.146 0.000 1.077 332 L CA 1.751 56.479 54.840 -0.187 0.000 0.747 332 L CB -0.487 41.363 42.059 -0.348 0.000 0.896 332 L HN 0.189 nan 8.230 nan 0.000 0.432 333 R N 0.178 120.532 120.500 -0.243 0.000 2.093 333 R HA -0.113 4.215 4.340 -0.021 0.000 0.224 333 R C 2.018 178.223 176.300 -0.158 0.000 1.101 333 R CA 1.127 57.080 56.100 -0.246 0.000 0.979 333 R CB -0.238 29.773 30.300 -0.482 0.000 0.877 333 R HN 0.338 nan 8.270 nan 0.000 0.441 334 L N 0.582 121.728 121.223 -0.129 0.000 2.145 334 L HA 0.193 4.520 4.340 -0.021 0.000 0.201 334 L C 1.254 178.139 176.870 0.025 0.000 1.075 334 L CA 0.697 55.483 54.840 -0.090 0.000 0.773 334 L CB -0.655 41.252 42.059 -0.254 0.000 0.936 334 L HN 0.581 nan 8.230 nan 0.000 0.451 335 G N 0.032 108.897 108.800 0.107 0.000 2.801 335 G HA2 -0.349 3.599 3.960 -0.021 0.000 0.244 335 G HA3 -0.349 3.599 3.960 -0.021 0.000 0.244 335 G C 0.517 175.502 174.900 0.142 0.000 1.385 335 G CA 0.363 45.522 45.100 0.098 0.000 0.894 335 G HN 0.248 nan 8.290 nan 0.000 0.562 336 R N 0.033 120.617 120.500 0.140 0.000 2.103 336 R HA -0.139 4.189 4.340 -0.021 0.000 0.242 336 R C 2.645 179.053 176.300 0.181 0.000 1.142 336 R CA 2.127 58.375 56.100 0.247 0.000 0.960 336 R CB -0.266 30.165 30.300 0.218 0.000 0.858 336 R HN 0.772 nan 8.270 nan 0.000 0.439 337 E N -0.391 119.873 120.200 0.107 0.000 2.072 337 E HA -0.122 4.215 4.350 -0.021 0.000 0.190 337 E C 1.941 178.564 176.600 0.039 0.000 0.982 337 E CA 1.242 57.687 56.400 0.075 0.000 0.803 337 E CB -0.134 29.594 29.700 0.047 0.000 0.755 337 E HN 0.390 nan 8.360 nan 0.000 0.453 338 G N -0.025 108.781 108.800 0.010 0.000 2.434 338 G HA2 -0.270 3.678 3.960 -0.021 0.000 0.214 338 G HA3 -0.270 3.678 3.960 -0.021 0.000 0.214 338 G C 1.191 176.016 174.900 -0.124 0.000 1.202 338 G CA 0.909 45.971 45.100 -0.063 0.000 0.788 338 G HN 0.283 nan 8.290 nan 0.000 0.539 339 Y N 1.419 121.544 120.300 -0.291 0.000 2.081 339 Y HA -0.179 4.359 4.550 -0.020 0.000 0.280 339 Y C 3.432 179.153 175.900 -0.299 0.000 1.163 339 Y CA 1.963 59.757 58.100 -0.510 0.000 1.135 339 Y CB -0.779 36.839 38.460 -1.403 0.000 0.970 339 Y HN 0.151 nan 8.280 nan 0.000 0.498 340 T N -0.096 114.468 114.554 0.016 0.000 2.624 340 T HA -0.298 4.039 4.350 -0.021 0.000 0.268 340 T C 1.856 176.619 174.700 0.104 0.000 1.041 340 T CA 2.125 64.330 62.100 0.174 0.000 1.159 340 T CB -0.327 68.662 68.868 0.203 0.000 0.863 340 T HN 0.221 nan 8.240 nan 0.000 0.434 341 K N 0.263 120.686 120.400 0.038 0.000 2.009 341 K HA -0.074 4.233 4.320 -0.021 0.000 0.210 341 K C 2.316 178.915 176.600 -0.002 0.000 1.049 341 K CA 1.094 57.389 56.287 0.014 0.000 0.929 341 K CB -0.708 31.782 32.500 -0.016 0.000 0.714 341 K HN 0.095 nan 8.250 nan 0.000 0.440 342 V N 1.633 121.511 119.914 -0.060 0.000 2.220 342 V HA -0.343 3.764 4.120 -0.021 0.000 0.250 342 V C 2.424 178.527 176.094 0.014 0.000 1.056 342 V CA 1.873 64.120 62.300 -0.089 0.000 1.016 342 V CB -0.540 31.155 31.823 -0.214 0.000 0.639 342 V HN 0.407 nan 8.190 nan 0.000 0.446 343 Q N -0.268 119.594 119.800 0.103 0.000 2.084 343 Q HA -0.218 4.110 4.340 -0.021 0.000 0.202 343 Q C 2.061 178.240 176.000 0.297 0.000 0.978 343 Q CA 1.901 57.843 55.803 0.233 0.000 0.844 343 Q CB -0.898 28.071 28.738 0.384 0.000 0.898 343 Q HN 0.742 nan 8.270 nan 0.000 0.426 344 N N 0.657 119.519 118.700 0.270 0.000 2.137 344 N HA -0.175 4.552 4.740 -0.021 0.000 0.190 344 N C 1.692 177.311 175.510 0.182 0.000 1.017 344 N CA 1.440 54.641 53.050 0.253 0.000 0.859 344 N CB -0.104 38.469 38.487 0.143 0.000 1.002 344 N HN 0.323 nan 8.380 nan 0.000 0.428 345 A N -0.191 122.686 122.820 0.094 0.000 1.933 345 A HA -0.111 4.197 4.320 -0.021 0.000 0.218 345 A C 2.312 179.921 177.584 0.041 0.000 1.175 345 A CA 1.560 53.619 52.037 0.036 0.000 0.628 345 A CB -0.645 18.343 19.000 -0.021 0.000 0.814 345 A HN 0.227 nan 8.150 nan 0.000 0.444 346 S N -1.444 114.283 115.700 0.045 0.000 2.368 346 S HA -0.141 4.316 4.470 -0.021 0.000 0.225 346 S C 1.821 176.421 174.600 0.000 0.000 1.030 346 S CA 1.523 59.732 58.200 0.014 0.000 0.999 346 S CB -0.537 62.668 63.200 0.007 0.000 0.844 346 S HN 0.659 nan 8.310 nan 0.000 0.459 347 Y N 2.083 122.424 120.300 0.069 0.000 2.224 347 Y HA -0.151 4.387 4.550 -0.020 0.000 0.289 347 Y C 2.624 178.547 175.900 0.038 0.000 1.146 347 Y CA 1.204 59.330 58.100 0.043 0.000 1.182 347 Y CB -0.526 37.954 38.460 0.032 0.000 0.983 347 Y HN 0.334 nan 8.280 nan 0.000 0.524 348 Q N -0.830 119.078 119.800 0.180 0.000 2.170 348 Q HA -0.141 4.187 4.340 -0.021 0.000 0.203 348 Q C 2.297 178.355 176.000 0.097 0.000 0.976 348 Q CA 1.556 57.423 55.803 0.107 0.000 0.858 348 Q CB -0.257 28.513 28.738 0.053 0.000 0.907 348 Q HN 0.334 nan 8.270 nan 0.000 0.433 349 V N 0.808 120.770 119.914 0.081 0.000 2.283 349 V HA -0.260 3.848 4.120 -0.021 0.000 0.243 349 V C 2.294 178.481 176.094 0.154 0.000 1.039 349 V CA 1.768 64.125 62.300 0.095 0.000 1.016 349 V CB -1.065 30.788 31.823 0.050 0.000 0.650 349 V HN 0.403 nan 8.190 nan 0.000 0.449 350 A N 0.313 123.207 122.820 0.124 0.000 1.884 350 A HA -0.261 4.046 4.320 -0.021 0.000 0.219 350 A C 2.434 180.061 177.584 0.072 0.000 1.197 350 A CA 2.724 54.819 52.037 0.098 0.000 0.637 350 A CB -1.066 17.971 19.000 0.063 0.000 0.827 350 A HN 0.625 nan 8.150 nan 0.000 0.450 351 A N -1.866 121.010 122.820 0.093 0.000 1.940 351 A HA -0.138 4.169 4.320 -0.021 0.000 0.219 351 A C 2.173 179.775 177.584 0.030 0.000 1.176 351 A CA 1.843 53.907 52.037 0.045 0.000 0.631 351 A CB -0.784 18.256 19.000 0.067 0.000 0.814 351 A HN 0.822 nan 8.150 nan 0.000 0.446 352 Y N 0.262 120.538 120.300 -0.041 0.000 2.200 352 Y HA -0.082 4.455 4.550 -0.021 0.000 0.290 352 Y C 1.955 177.807 175.900 -0.081 0.000 1.137 352 Y CA 1.518 59.583 58.100 -0.059 0.000 1.163 352 Y CB -0.283 38.148 38.460 -0.049 0.000 0.988 352 Y HN 0.203 nan 8.280 nan 0.000 0.518 353 L N -0.205 120.956 121.223 -0.105 0.000 2.012 353 L HA -0.270 4.057 4.340 -0.021 0.000 0.210 353 L C 2.783 179.482 176.870 -0.285 0.000 1.073 353 L CA 1.396 56.112 54.840 -0.206 0.000 0.748 353 L CB -1.102 40.950 42.059 -0.012 0.000 0.891 353 L HN 0.367 nan 8.230 nan 0.000 0.431 354 A N -0.249 122.430 122.820 -0.236 0.000 1.948 354 A HA -0.276 4.031 4.320 -0.021 0.000 0.220 354 A C 1.806 179.111 177.584 -0.465 0.000 1.177 354 A CA 2.369 54.171 52.037 -0.393 0.000 0.636 354 A CB -0.573 18.176 19.000 -0.418 0.000 0.815 354 A HN 0.404 nan 8.150 nan 0.000 0.449 355 D N -1.121 119.063 120.400 -0.361 0.000 2.194 355 D HA -0.023 4.604 4.640 -0.021 0.000 0.204 355 D C 2.039 178.167 176.300 -0.288 0.000 0.964 355 D CA 0.835 54.656 54.000 -0.299 0.000 0.846 355 D CB 0.022 40.686 40.800 -0.228 0.000 0.962 355 D HN 0.403 nan 8.370 nan 0.000 0.490 356 E N -0.039 119.919 120.200 -0.403 0.000 2.127 356 E HA 0.070 4.408 4.350 -0.021 0.000 0.191 356 E C 2.351 178.764 176.600 -0.312 0.000 0.964 356 E CA 0.048 56.212 56.400 -0.393 0.000 0.832 356 E CB 0.177 29.505 29.700 -0.620 0.000 0.790 356 E HN 0.316 nan 8.360 nan 0.000 0.465 357 I N 1.554 121.903 120.570 -0.368 0.000 2.163 357 I HA -0.293 3.864 4.170 -0.021 0.000 0.243 357 I C 2.563 178.618 176.117 -0.103 0.000 1.085 357 I CA 1.101 62.143 61.300 -0.429 0.000 1.347 357 I CB -0.590 37.018 38.000 -0.653 0.000 1.044 357 I HN -0.010 nan 8.210 nan 0.000 0.408 358 A N 1.217 124.070 122.820 0.055 0.000 1.929 358 A HA -0.312 3.996 4.320 -0.021 0.000 0.221 358 A C 2.177 179.822 177.584 0.102 0.000 1.211 358 A CA 2.291 54.468 52.037 0.232 0.000 0.657 358 A CB -0.763 18.303 19.000 0.109 0.000 0.827 358 A HN 0.421 nan 8.150 nan 0.000 0.462 359 K N -0.704 119.696 120.400 0.001 0.000 2.574 359 K HA 0.134 4.442 4.320 -0.021 0.000 0.193 359 K C 0.977 177.582 176.600 0.009 0.000 1.035 359 K CA 0.540 56.820 56.287 -0.012 0.000 0.982 359 K CB -0.187 32.287 32.500 -0.043 0.000 0.795 359 K HN 0.541 nan 8.250 nan 0.000 0.491 360 L N -0.880 120.379 121.223 0.061 0.000 2.640 360 L HA 0.224 4.551 4.340 -0.021 0.000 0.230 360 L C 0.889 177.829 176.870 0.117 0.000 1.123 360 L CA -0.354 54.565 54.840 0.132 0.000 0.900 360 L CB 0.680 42.846 42.059 0.179 0.000 1.146 360 L HN 0.205 nan 8.230 nan 0.000 0.484 361 G N 0.012 108.713 108.800 -0.164 0.000 2.323 361 G HA2 0.170 4.118 3.960 -0.021 0.000 0.291 361 G HA3 0.170 4.118 3.960 -0.021 0.000 0.291 361 G C -2.961 171.445 174.900 -0.822 0.000 1.278 361 G CA -0.427 44.392 45.100 -0.467 0.000 0.860 361 G HN -0.279 nan 8.290 nan 0.000 0.504 362 P HA 0.412 nan 4.420 nan 0.000 0.225 362 P C -1.376 175.688 177.300 -0.393 0.000 1.830 362 P CA -0.250 62.590 63.100 -0.435 0.000 1.051 362 P CB -0.591 30.959 31.700 -0.251 0.000 1.929 363 Y N -0.569 119.706 120.300 -0.043 0.000 2.457 363 Y HA 0.555 5.092 4.550 -0.020 0.000 0.333 363 Y C 0.973 176.769 175.900 -0.174 0.000 1.119 363 Y CA -1.453 56.572 58.100 -0.125 0.000 1.143 363 Y CB 1.568 39.867 38.460 -0.268 0.000 1.230 363 Y HN 0.179 nan 8.280 nan 0.000 0.469 364 E N 1.903 122.095 120.200 -0.014 0.000 2.199 364 E HA 0.454 4.791 4.350 -0.021 0.000 0.269 364 E C -1.918 174.631 176.600 -0.085 0.000 0.899 364 E CA -0.640 55.761 56.400 0.002 0.000 0.772 364 E CB 0.979 30.700 29.700 0.036 0.000 1.155 364 E HN 0.535 nan 8.360 nan 0.000 0.408 365 F N 4.112 124.147 119.950 0.141 0.000 2.408 365 F HA 0.338 4.852 4.527 -0.021 0.000 0.344 365 F C 1.138 177.011 175.800 0.121 0.000 1.112 365 F CA -0.459 57.627 58.000 0.144 0.000 1.096 365 F CB 1.060 40.119 39.000 0.100 0.000 1.129 365 F HN 0.529 nan 8.300 nan 0.000 0.486 366 I N 1.234 121.978 120.570 0.290 0.000 2.852 366 I HA 0.006 4.163 4.170 -0.021 0.000 0.264 366 I C 0.315 176.585 176.117 0.255 0.000 1.179 366 I CA 0.709 62.155 61.300 0.242 0.000 1.480 366 I CB 0.393 38.502 38.000 0.181 0.000 1.111 366 I HN 0.483 nan 8.210 nan 0.000 0.441 367 C N 0.858 120.320 119.300 0.271 0.000 2.832 367 C HA 0.351 4.799 4.460 -0.021 0.000 0.383 367 C C 0.743 175.825 174.990 0.154 0.000 1.046 367 C CA -0.376 58.744 59.018 0.170 0.000 1.242 367 C CB 0.541 28.351 27.740 0.116 0.000 1.693 367 C HN 0.445 nan 8.230 nan 0.000 0.497 368 T N 0.736 115.309 114.554 0.032 0.000 3.266 368 T HA 0.452 4.789 4.350 -0.021 0.000 0.278 368 T C 1.142 175.815 174.700 -0.044 0.000 1.010 368 T CA 0.672 62.715 62.100 -0.094 0.000 0.909 368 T CB -0.033 68.670 68.868 -0.275 0.000 1.122 368 T HN 2.407 nan 8.240 nan 0.000 0.536 369 G N 2.111 110.922 108.800 0.019 0.000 2.272 369 G HA2 -0.271 3.676 3.960 -0.021 0.000 0.280 369 G HA3 -0.271 3.676 3.960 -0.021 0.000 0.280 369 G C -0.108 174.891 174.900 0.165 0.000 1.067 369 G CA -0.389 44.767 45.100 0.092 0.000 0.902 369 G HN 0.711 nan 8.290 nan 0.000 0.500 370 R N -0.397 120.142 120.500 0.065 0.000 2.428 370 R HA 0.430 4.757 4.340 -0.021 0.000 0.294 370 R C -1.413 174.806 176.300 -0.134 0.000 1.000 370 R CA -1.916 54.172 56.100 -0.019 0.000 0.960 370 R CB 1.339 31.623 30.300 -0.026 0.000 1.076 370 R HN 0.024 nan 8.270 nan 0.000 0.475 371 P HA -0.172 nan 4.420 nan 0.000 0.220 371 P C 0.206 177.420 177.300 -0.143 0.000 1.148 371 P CA 1.204 63.904 63.100 -0.667 0.000 0.803 371 P CB 0.205 31.543 31.700 -0.604 0.000 0.782 372 D N -1.151 119.235 120.400 -0.022 0.000 2.339 372 D HA -0.033 4.594 4.640 -0.021 0.000 0.217 372 D C 1.341 177.831 176.300 0.317 0.000 1.050 372 D CA 0.480 54.563 54.000 0.138 0.000 0.856 372 D CB -0.181 40.661 40.800 0.070 0.000 0.922 372 D HN 0.223 nan 8.370 nan 0.000 0.518 373 E N -0.180 120.135 120.200 0.192 0.000 2.434 373 E HA 0.341 4.678 4.350 -0.021 0.000 0.207 373 E C 0.792 177.281 176.600 -0.184 0.000 0.929 373 E CA 0.184 56.688 56.400 0.172 0.000 1.001 373 E CB 1.204 30.945 29.700 0.069 0.000 1.016 373 E HN 0.321 nan 8.360 nan 0.000 0.502 374 G N 0.676 109.174 108.800 -0.503 0.000 2.364 374 G HA2 0.255 4.203 3.960 -0.021 0.000 0.286 374 G HA3 0.255 4.203 3.960 -0.021 0.000 0.286 374 G C -1.207 173.183 174.900 -0.849 0.000 1.241 374 G CA -0.642 43.710 45.100 -1.247 0.000 0.887 374 G HN 0.110 nan 8.290 nan 0.000 0.484 375 I N -1.447 118.714 120.570 -0.682 0.000 2.934 375 I HA 0.657 4.815 4.170 -0.021 0.000 0.315 375 I C -2.401 173.503 176.117 -0.356 0.000 0.997 375 I CA -2.577 58.423 61.300 -0.500 0.000 1.184 375 I CB 1.794 39.441 38.000 -0.589 0.000 1.400 375 I HN 0.097 nan 8.210 nan 0.000 0.549 376 P HA 0.235 nan 4.420 nan 0.000 0.252 376 P C -1.120 176.078 177.300 -0.170 0.000 1.694 376 P CA 0.213 63.022 63.100 -0.484 0.000 1.163 376 P CB -0.127 31.239 31.700 -0.556 0.000 1.934 377 A N 1.921 124.681 122.820 -0.099 0.000 2.455 377 A HA 0.577 4.884 4.320 -0.021 0.000 0.300 377 A C -0.895 176.708 177.584 0.032 0.000 1.040 377 A CA -0.588 51.424 52.037 -0.043 0.000 0.697 377 A CB 1.488 20.444 19.000 -0.074 0.000 1.265 377 A HN 0.090 nan 8.150 nan 0.000 0.407 378 V N 0.783 120.748 119.914 0.085 0.000 2.427 378 V HA 0.582 4.690 4.120 -0.021 0.000 0.286 378 V C -0.243 176.003 176.094 0.253 0.000 1.034 378 V CA -0.424 61.987 62.300 0.185 0.000 0.893 378 V CB 1.131 33.070 31.823 0.194 0.000 0.982 378 V HN 1.134 nan 8.190 nan 0.000 0.452 379 C N 8.078 127.576 119.300 0.330 0.000 2.505 379 C HA 0.842 5.290 4.460 -0.021 0.000 0.342 379 C C -1.050 174.088 174.990 0.247 0.000 1.121 379 C CA -0.782 58.361 59.018 0.208 0.000 1.306 379 C CB -0.172 27.633 27.740 0.108 0.000 1.897 379 C HN 0.846 nan 8.230 nan 0.000 0.446 380 F N 4.336 124.195 119.950 -0.150 0.000 2.591 380 F HA 0.792 5.306 4.527 -0.021 0.000 0.309 380 F C -0.786 174.823 175.800 -0.319 0.000 1.098 380 F CA -0.970 56.810 58.000 -0.367 0.000 0.937 380 F CB 1.014 39.483 39.000 -0.885 0.000 1.250 380 F HN 0.669 nan 8.300 nan 0.000 0.447 381 K N 3.002 123.298 120.400 -0.174 0.000 2.238 381 K HA 0.725 5.032 4.320 -0.021 0.000 0.239 381 K C -1.098 175.522 176.600 0.034 0.000 0.987 381 K CA -0.937 55.252 56.287 -0.163 0.000 0.857 381 K CB 2.180 34.597 32.500 -0.138 0.000 1.154 381 K HN 0.850 nan 8.250 nan 0.000 0.439 382 L N 1.974 123.221 121.223 0.040 0.000 2.456 382 L HA 0.102 4.430 4.340 -0.021 0.000 0.272 382 L C 0.509 177.389 176.870 0.016 0.000 1.189 382 L CA -0.128 54.766 54.840 0.090 0.000 0.846 382 L CB 0.374 42.442 42.059 0.015 0.000 1.111 382 L HN 0.621 nan 8.230 nan 0.000 0.475 383 K N 2.124 122.524 120.400 -0.001 0.000 2.489 383 K HA -0.015 4.293 4.320 -0.021 0.000 0.278 383 K C -0.545 176.036 176.600 -0.033 0.000 1.000 383 K CA -0.436 55.837 56.287 -0.023 0.000 1.012 383 K CB 0.288 32.763 32.500 -0.042 0.000 0.903 383 K HN 0.416 nan 8.250 nan 0.000 0.485 384 D N 1.569 121.954 120.400 -0.025 0.000 2.493 384 D HA 0.021 4.649 4.640 -0.021 0.000 0.240 384 D C 0.973 177.254 176.300 -0.030 0.000 1.142 384 D CA 0.918 54.902 54.000 -0.026 0.000 0.872 384 D CB 0.666 41.455 40.800 -0.019 0.000 1.173 384 D HN 0.758 nan 8.370 nan 0.000 0.467 385 G N 2.154 110.934 108.800 -0.033 0.000 2.305 385 G HA2 -0.316 3.631 3.960 -0.021 0.000 0.287 385 G HA3 -0.316 3.631 3.960 -0.021 0.000 0.287 385 G C 0.220 175.094 174.900 -0.044 0.000 1.036 385 G CA 0.690 45.770 45.100 -0.034 0.000 0.887 385 G HN 0.564 nan 8.290 nan 0.000 0.505 386 E N -0.644 119.522 120.200 -0.058 0.000 2.288 386 E HA 0.545 4.882 4.350 -0.021 0.000 0.268 386 E C -1.345 175.193 176.600 -0.104 0.000 0.885 386 E CA -0.954 55.400 56.400 -0.076 0.000 0.767 386 E CB 1.431 31.081 29.700 -0.084 0.000 1.220 386 E HN 0.083 nan 8.360 nan 0.000 0.427 387 D N 3.947 124.278 120.400 -0.115 0.000 2.346 387 D HA 0.260 4.887 4.640 -0.021 0.000 0.255 387 D C -1.886 174.309 176.300 -0.175 0.000 1.276 387 D CA -1.684 52.229 54.000 -0.144 0.000 0.941 387 D CB 1.282 42.027 40.800 -0.092 0.000 1.199 387 D HN 0.230 nan 8.370 nan 0.000 0.537 388 P HA 0.244 nan 4.420 nan 0.000 0.245 388 P C 0.751 177.945 177.300 -0.177 0.000 1.212 388 P CA 0.455 63.407 63.100 -0.247 0.000 0.774 388 P CB 0.534 32.023 31.700 -0.352 0.000 0.999 389 G N -0.526 108.137 108.800 -0.229 0.000 2.148 389 G HA2 -0.117 3.830 3.960 -0.021 0.000 0.157 389 G HA3 -0.117 3.830 3.960 -0.021 0.000 0.157 389 G C -0.292 174.683 174.900 0.125 0.000 1.012 389 G CA -0.170 44.924 45.100 -0.009 0.000 0.677 389 G HN 0.523 nan 8.290 nan 0.000 0.506 390 Y N -1.746 118.583 120.300 0.049 0.000 2.641 390 Y HA 0.737 5.274 4.550 -0.021 0.000 0.333 390 Y C -0.024 175.915 175.900 0.065 0.000 1.174 390 Y CA -0.945 57.192 58.100 0.061 0.000 1.057 390 Y CB 0.279 38.780 38.460 0.068 0.000 1.322 390 Y HN 0.630 nan 8.280 nan 0.000 0.457 391 T N -0.921 113.771 114.554 0.230 0.000 2.927 391 T HA 0.420 4.758 4.350 -0.021 0.000 0.281 391 T C 0.730 175.580 174.700 0.249 0.000 0.998 391 T CA -0.920 61.283 62.100 0.172 0.000 1.019 391 T CB 1.170 70.158 68.868 0.201 0.000 1.061 391 T HN 0.858 nan 8.240 nan 0.000 0.518 392 L N -0.092 121.175 121.223 0.073 0.000 2.191 392 L HA -0.058 4.270 4.340 -0.021 0.000 0.212 392 L C 2.328 179.154 176.870 -0.074 0.000 1.103 392 L CA 1.314 56.129 54.840 -0.042 0.000 0.769 392 L CB -0.640 41.257 42.059 -0.270 0.000 0.908 392 L HN 0.719 nan 8.230 nan 0.000 0.438 393 Y N 0.429 120.738 120.300 0.016 0.000 2.181 393 Y HA -0.273 4.264 4.550 -0.021 0.000 0.288 393 Y C 2.526 178.446 175.900 0.035 0.000 1.146 393 Y CA 1.322 59.433 58.100 0.019 0.000 1.164 393 Y CB -0.518 37.955 38.460 0.022 0.000 0.982 393 Y HN 0.267 nan 8.280 nan 0.000 0.515 394 D N -0.342 120.201 120.400 0.238 0.000 2.117 394 D HA -0.151 4.476 4.640 -0.021 0.000 0.198 394 D C 2.220 178.569 176.300 0.083 0.000 0.982 394 D CA 0.977 55.075 54.000 0.162 0.000 0.828 394 D CB -0.581 40.335 40.800 0.194 0.000 0.967 394 D HN 0.233 nan 8.370 nan 0.000 0.464 395 L N 1.088 122.340 121.223 0.048 0.000 2.017 395 L HA -0.147 4.180 4.340 -0.021 0.000 0.208 395 L C 2.377 179.198 176.870 -0.083 0.000 1.073 395 L CA 1.613 56.385 54.840 -0.113 0.000 0.745 395 L CB -1.076 40.873 42.059 -0.185 0.000 0.894 395 L HN -0.079 nan 8.230 nan 0.000 0.432 396 S N -0.930 114.755 115.700 -0.026 0.000 2.374 396 S HA -0.313 4.144 4.470 -0.021 0.000 0.227 396 S C 2.086 176.711 174.600 0.042 0.000 1.037 396 S CA 1.832 60.037 58.200 0.009 0.000 1.024 396 S CB -0.446 62.778 63.200 0.039 0.000 0.861 396 S HN 0.665 nan 8.310 nan 0.000 0.456 397 E N -0.017 120.217 120.200 0.056 0.000 2.047 397 E HA -0.182 4.155 4.350 -0.021 0.000 0.191 397 E C 2.284 178.899 176.600 0.025 0.000 0.987 397 E CA 0.945 57.377 56.400 0.053 0.000 0.799 397 E CB -0.088 29.649 29.700 0.062 0.000 0.752 397 E HN 0.323 nan 8.360 nan 0.000 0.449 398 R N 0.644 121.146 120.500 0.004 0.000 2.091 398 R HA -0.121 4.207 4.340 -0.021 0.000 0.238 398 R C 2.535 178.833 176.300 -0.004 0.000 1.136 398 R CA 0.869 56.951 56.100 -0.030 0.000 0.959 398 R CB -1.278 28.993 30.300 -0.047 0.000 0.856 398 R HN 0.346 nan 8.270 nan 0.000 0.437 399 L N 0.318 121.548 121.223 0.012 0.000 2.042 399 L HA -0.147 4.180 4.340 -0.021 0.000 0.210 399 L C 2.823 179.808 176.870 0.190 0.000 1.076 399 L CA 1.367 56.267 54.840 0.100 0.000 0.749 399 L CB -0.344 41.751 42.059 0.060 0.000 0.893 399 L HN 0.191 nan 8.230 nan 0.000 0.432 400 R N 0.094 120.666 120.500 0.119 0.000 2.083 400 R HA -0.184 4.143 4.340 -0.021 0.000 0.237 400 R C 2.313 178.641 176.300 0.046 0.000 1.137 400 R CA 1.367 57.523 56.100 0.094 0.000 0.951 400 R CB -0.291 30.049 30.300 0.066 0.000 0.851 400 R HN 0.301 nan 8.270 nan 0.000 0.434 401 L N -0.005 121.229 121.223 0.018 0.000 2.261 401 L HA -0.183 4.144 4.340 -0.021 0.000 0.216 401 L C 1.584 178.444 176.870 -0.017 0.000 1.114 401 L CA 1.335 56.162 54.840 -0.021 0.000 0.777 401 L CB -0.129 41.889 42.059 -0.068 0.000 0.910 401 L HN 0.124 nan 8.230 nan 0.000 0.440 402 R N -0.465 120.056 120.500 0.035 0.000 2.480 402 R HA 0.204 4.532 4.340 -0.021 0.000 0.277 402 R C 1.073 177.327 176.300 -0.078 0.000 1.008 402 R CA 0.518 56.645 56.100 0.044 0.000 1.090 402 R CB 0.392 30.797 30.300 0.174 0.000 1.234 402 R HN 0.320 nan 8.270 nan 0.000 0.549 403 G N -0.150 108.589 108.800 -0.102 0.000 2.176 403 G HA2 -0.254 3.694 3.960 -0.021 0.000 0.253 403 G HA3 -0.254 3.694 3.960 -0.021 0.000 0.253 403 G C -0.472 174.271 174.900 -0.262 0.000 0.979 403 G CA -0.375 44.585 45.100 -0.234 0.000 0.641 403 G HN 0.347 nan 8.290 nan 0.000 0.530 404 W N 0.636 121.954 121.300 0.031 0.000 2.329 404 W HA 0.661 5.309 4.660 -0.020 0.000 0.312 404 W C 0.367 176.897 176.519 0.018 0.000 1.054 404 W CA -1.138 56.227 57.345 0.033 0.000 1.245 404 W CB 1.416 30.907 29.460 0.053 0.000 1.255 404 W HN 0.120 nan 8.180 nan 0.000 0.436 405 Q N 3.010 122.961 119.800 0.251 0.000 2.344 405 Q HA 0.351 4.679 4.340 -0.021 0.000 0.253 405 Q C -1.124 174.968 176.000 0.154 0.000 1.050 405 Q CA 0.053 55.955 55.803 0.165 0.000 0.912 405 Q CB 0.645 29.447 28.738 0.107 0.000 1.258 405 Q HN 0.381 nan 8.270 nan 0.000 0.443 406 V N 8.401 128.394 119.914 0.131 0.000 2.327 406 V HA 0.376 4.484 4.120 -0.021 0.000 0.272 406 V C -2.206 173.934 176.094 0.076 0.000 1.019 406 V CA -1.636 60.716 62.300 0.086 0.000 0.814 406 V CB 1.239 33.100 31.823 0.063 0.000 1.040 406 V HN 0.792 nan 8.190 nan 0.000 0.440 407 P HA 0.248 nan 4.420 nan 0.000 0.267 407 P C -0.425 176.931 177.300 0.093 0.000 1.205 407 P CA 0.322 63.530 63.100 0.179 0.000 0.765 407 P CB 1.388 33.266 31.700 0.295 0.000 0.828 408 A N 4.400 127.238 122.820 0.030 0.000 2.317 408 A HA 0.851 5.158 4.320 -0.021 0.000 0.327 408 A C -0.543 177.008 177.584 -0.055 0.000 1.178 408 A CA -0.482 51.413 52.037 -0.238 0.000 0.817 408 A CB 0.381 19.113 19.000 -0.447 0.000 1.189 408 A HN 0.586 nan 8.150 nan 0.000 0.489 409 F N -0.823 118.974 119.950 -0.256 0.000 2.741 409 F HA 0.702 5.216 4.527 -0.021 0.000 0.311 409 F C -0.092 175.616 175.800 -0.153 0.000 1.149 409 F CA -0.465 57.459 58.000 -0.126 0.000 0.930 409 F CB 0.813 39.766 39.000 -0.078 0.000 1.312 409 F HN 0.614 nan 8.300 nan 0.000 0.450 410 T N 0.438 115.086 114.554 0.156 0.000 2.899 410 T HA 0.745 5.082 4.350 -0.021 0.000 0.284 410 T C -0.306 174.451 174.700 0.096 0.000 1.004 410 T CA -0.705 61.424 62.100 0.047 0.000 1.043 410 T CB 1.214 70.120 68.868 0.063 0.000 1.013 410 T HN 0.742 nan 8.240 nan 0.000 0.518 411 L N 1.186 122.402 121.223 -0.012 0.000 2.387 411 L HA 0.673 5.001 4.340 -0.021 0.000 0.266 411 L C 1.451 178.267 176.870 -0.089 0.000 1.059 411 L CA -1.231 53.578 54.840 -0.052 0.000 0.801 411 L CB 0.526 42.565 42.059 -0.032 0.000 1.223 411 L HN 0.952 nan 8.230 nan 0.000 0.456 412 G N -0.786 107.935 108.800 -0.131 0.000 2.489 412 G HA2 0.422 4.369 3.960 -0.021 0.000 0.271 412 G HA3 0.422 4.369 3.960 -0.021 0.000 0.271 412 G C 0.750 175.627 174.900 -0.038 0.000 1.427 412 G CA 0.065 45.113 45.100 -0.086 0.000 1.057 412 G HN 1.000 nan 8.290 nan 0.000 0.532 413 G N -0.283 108.506 108.800 -0.017 0.000 2.752 413 G HA2 -0.375 3.572 3.960 -0.021 0.000 0.349 413 G HA3 -0.375 3.572 3.960 -0.021 0.000 0.349 413 G C 1.093 175.985 174.900 -0.014 0.000 1.181 413 G CA 1.219 46.316 45.100 -0.005 0.000 0.949 413 G HN 0.688 nan 8.290 nan 0.000 0.562 414 E N 0.881 121.069 120.200 -0.021 0.000 2.473 414 E HA 0.449 4.787 4.350 -0.021 0.000 0.204 414 E C 2.040 178.620 176.600 -0.032 0.000 0.994 414 E CA 0.425 56.811 56.400 -0.023 0.000 0.945 414 E CB 0.540 30.227 29.700 -0.022 0.000 0.990 414 E HN 0.598 nan 8.360 nan 0.000 0.493 415 A N 1.254 124.049 122.820 -0.042 0.000 2.411 415 A HA 0.030 4.337 4.320 -0.021 0.000 0.251 415 A C 1.760 179.318 177.584 -0.043 0.000 1.317 415 A CA 0.215 52.222 52.037 -0.049 0.000 0.904 415 A CB -0.552 18.408 19.000 -0.067 0.000 0.993 415 A HN 0.085 nan 8.150 nan 0.000 0.504 416 T N -0.684 113.851 114.554 -0.032 0.000 2.869 416 T HA -0.165 4.173 4.350 -0.021 0.000 0.270 416 T C 1.377 176.067 174.700 -0.017 0.000 1.082 416 T CA 2.041 64.127 62.100 -0.023 0.000 1.123 416 T CB -0.429 68.429 68.868 -0.017 0.000 0.856 416 T HN 0.475 nan 8.240 nan 0.000 0.499 417 D N -0.022 120.364 120.400 -0.023 0.000 2.289 417 D HA 0.169 4.796 4.640 -0.021 0.000 0.207 417 D C 0.390 176.671 176.300 -0.031 0.000 0.966 417 D CA 0.305 54.293 54.000 -0.020 0.000 0.868 417 D CB 0.030 40.817 40.800 -0.022 0.000 0.943 417 D HN 0.476 nan 8.370 nan 0.000 0.514 418 I N 0.888 121.427 120.570 -0.051 0.000 2.336 418 I HA 0.154 4.311 4.170 -0.021 0.000 0.292 418 I C -0.336 175.705 176.117 -0.127 0.000 0.991 418 I CA -0.680 60.570 61.300 -0.084 0.000 1.227 418 I CB 2.207 40.153 38.000 -0.091 0.000 1.366 418 I HN -0.383 nan 8.210 nan 0.000 0.466 419 V N 7.433 127.243 119.914 -0.174 0.000 2.370 419 V HA 0.361 4.469 4.120 -0.021 0.000 0.279 419 V C 0.041 175.884 176.094 -0.418 0.000 1.029 419 V CA -0.515 61.602 62.300 -0.304 0.000 0.870 419 V CB 1.808 33.438 31.823 -0.323 0.000 0.984 419 V HN 0.534 nan 8.190 nan 0.000 0.451 420 V N 3.421 122.972 119.914 -0.605 0.000 2.815 420 V HA 0.714 4.822 4.120 -0.021 0.000 0.314 420 V C -0.394 175.175 176.094 -0.874 0.000 1.064 420 V CA -0.985 60.895 62.300 -0.700 0.000 0.952 420 V CB 1.968 33.404 31.823 -0.645 0.000 1.020 420 V HN 0.844 nan 8.190 nan 0.000 0.439 421 M N 3.719 122.790 119.600 -0.880 0.000 2.238 421 M HA 0.580 5.048 4.480 -0.021 0.000 0.350 421 M C -0.373 175.604 176.300 -0.539 0.000 1.138 421 M CA -0.584 54.259 55.300 -0.762 0.000 1.040 421 M CB 1.092 33.080 32.600 -1.019 0.000 1.639 421 M HN 0.933 nan 8.290 nan 0.000 0.451 422 R N 6.100 126.471 120.500 -0.215 0.000 2.371 422 R HA 0.497 4.825 4.340 -0.021 0.000 0.312 422 R C -1.837 174.492 176.300 0.049 0.000 0.980 422 R CA -0.434 55.669 56.100 0.005 0.000 0.867 422 R CB 0.756 31.180 30.300 0.207 0.000 1.163 422 R HN 0.807 nan 8.270 nan 0.000 0.492 423 I N 4.898 125.500 120.570 0.052 0.000 2.342 423 I HA 0.219 4.377 4.170 -0.021 0.000 0.291 423 I C 0.166 176.256 176.117 -0.045 0.000 1.010 423 I CA -0.338 60.969 61.300 0.013 0.000 1.308 423 I CB 1.476 39.512 38.000 0.060 0.000 1.400 423 I HN 0.425 nan 8.210 nan 0.000 0.488 424 M N 5.986 125.508 119.600 -0.129 0.000 2.149 424 M HA 0.250 4.718 4.480 -0.021 0.000 0.342 424 M C -1.043 175.166 176.300 -0.151 0.000 1.068 424 M CA -0.403 54.784 55.300 -0.188 0.000 0.991 424 M CB 1.176 33.577 32.600 -0.333 0.000 1.596 424 M HN 0.546 nan 8.290 nan 0.000 0.439 425 C N 5.894 125.177 119.300 -0.029 0.000 2.135 425 C HA 0.454 4.901 4.460 -0.021 0.000 0.345 425 C C 0.886 175.926 174.990 0.083 0.000 1.067 425 C CA -0.776 58.304 59.018 0.103 0.000 1.517 425 C CB -1.125 26.707 27.740 0.154 0.000 1.923 425 C HN 0.809 nan 8.230 nan 0.000 0.466 426 R N 1.647 122.149 120.500 0.003 0.000 2.810 426 R HA 0.651 4.979 4.340 -0.021 0.000 0.245 426 R C -0.078 176.184 176.300 -0.063 0.000 1.168 426 R CA -0.936 55.091 56.100 -0.123 0.000 1.096 426 R CB 0.923 31.046 30.300 -0.294 0.000 1.259 426 R HN 0.517 nan 8.270 nan 0.000 0.518 427 R N -0.449 119.970 120.500 -0.134 0.000 2.449 427 R HA 0.189 4.517 4.340 -0.021 0.000 0.296 427 R C 0.369 176.536 176.300 -0.221 0.000 1.047 427 R CA 1.638 57.631 56.100 -0.178 0.000 1.018 427 R CB 0.075 30.255 30.300 -0.200 0.000 0.962 427 R HN 0.958 nan 8.270 nan 0.000 0.428 428 G N 3.745 112.339 108.800 -0.344 0.000 2.259 428 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.217 428 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.217 428 G C -0.162 174.587 174.900 -0.252 0.000 1.001 428 G CA -0.031 44.825 45.100 -0.408 0.000 0.627 428 G HN 0.582 nan 8.290 nan 0.000 0.501 429 F N 4.380 124.172 119.950 -0.263 0.000 2.605 429 F HA 0.553 5.067 4.527 -0.022 0.000 0.352 429 F C 0.548 176.328 175.800 -0.034 0.000 1.236 429 F CA -1.155 56.725 58.000 -0.200 0.000 1.267 429 F CB -0.027 38.925 39.000 -0.081 0.000 1.632 429 F HN 0.079 nan 8.300 nan 0.000 0.639 430 E N 3.070 123.150 120.200 -0.199 0.000 2.322 430 E HA 0.048 4.385 4.350 -0.021 0.000 0.257 430 E C 1.304 177.812 176.600 -0.153 0.000 1.155 430 E CA -0.470 55.876 56.400 -0.090 0.000 0.936 430 E CB 0.585 30.318 29.700 0.055 0.000 1.130 430 E HN 0.557 nan 8.360 nan 0.000 0.465 431 M N 1.281 120.792 119.600 -0.149 0.000 2.103 431 M HA -0.230 4.238 4.480 -0.021 0.000 0.255 431 M C 1.028 177.217 176.300 -0.185 0.000 1.074 431 M CA 1.843 57.020 55.300 -0.205 0.000 1.090 431 M CB -0.462 32.007 32.600 -0.218 0.000 1.325 431 M HN 0.370 nan 8.290 nan 0.000 0.403 432 D N -1.026 119.283 120.400 -0.152 0.000 2.221 432 D HA -0.156 4.471 4.640 -0.021 0.000 0.204 432 D C 1.782 177.917 176.300 -0.276 0.000 0.982 432 D CA 1.428 55.280 54.000 -0.246 0.000 0.857 432 D CB -0.247 40.327 40.800 -0.376 0.000 0.934 432 D HN 0.461 nan 8.370 nan 0.000 0.475 433 F N 0.712 120.564 119.950 -0.163 0.000 2.374 433 F HA 0.171 4.685 4.527 -0.022 0.000 0.291 433 F C 2.464 178.177 175.800 -0.144 0.000 1.084 433 F CA 0.355 58.331 58.000 -0.040 0.000 1.413 433 F CB -0.550 38.427 39.000 -0.038 0.000 1.099 433 F HN -0.141 nan 8.300 nan 0.000 0.534 434 A N 0.320 122.946 122.820 -0.323 0.000 1.903 434 A HA -0.251 4.057 4.320 -0.021 0.000 0.219 434 A C 2.239 179.861 177.584 0.063 0.000 1.191 434 A CA 2.084 54.054 52.037 -0.113 0.000 0.638 434 A CB -0.703 18.258 19.000 -0.065 0.000 0.823 434 A HN 0.270 nan 8.150 nan 0.000 0.451 435 E N -0.759 119.466 120.200 0.042 0.000 2.051 435 E HA -0.164 4.174 4.350 -0.021 0.000 0.192 435 E C 2.014 178.663 176.600 0.082 0.000 0.991 435 E CA 1.112 57.556 56.400 0.073 0.000 0.799 435 E CB -0.502 29.199 29.700 0.001 0.000 0.748 435 E HN 0.455 nan 8.360 nan 0.000 0.449 436 L N 1.455 122.745 121.223 0.112 0.000 1.994 436 L HA -0.133 4.195 4.340 -0.021 0.000 0.208 436 L C 2.353 179.358 176.870 0.225 0.000 1.071 436 L CA 1.367 56.334 54.840 0.211 0.000 0.745 436 L CB -1.247 41.003 42.059 0.320 0.000 0.892 436 L HN 0.177 nan 8.230 nan 0.000 0.431 437 L N -0.796 120.469 121.223 0.069 0.000 1.991 437 L HA -0.337 3.991 4.340 -0.021 0.000 0.221 437 L C 2.653 179.450 176.870 -0.123 0.000 1.079 437 L CA 2.341 56.930 54.840 -0.419 0.000 0.778 437 L CB -0.621 41.127 42.059 -0.519 0.000 0.893 437 L HN 0.338 nan 8.230 nan 0.000 0.437 438 L N -0.335 120.870 121.223 -0.030 0.000 2.021 438 L HA -0.317 4.010 4.340 -0.021 0.000 0.215 438 L C 2.546 179.462 176.870 0.077 0.000 1.074 438 L CA 1.795 56.635 54.840 -0.000 0.000 0.760 438 L CB -0.536 41.511 42.059 -0.020 0.000 0.889 438 L HN 0.402 nan 8.230 nan 0.000 0.433 439 E N -0.473 119.780 120.200 0.089 0.000 2.204 439 E HA -0.220 4.117 4.350 -0.021 0.000 0.195 439 E C 1.408 178.087 176.600 0.133 0.000 0.990 439 E CA 1.020 57.484 56.400 0.107 0.000 0.821 439 E CB 0.130 29.893 29.700 0.106 0.000 0.750 439 E HN 0.468 nan 8.360 nan 0.000 0.477 440 D N -1.051 119.442 120.400 0.155 0.000 2.271 440 D HA -0.077 4.550 4.640 -0.021 0.000 0.206 440 D C 1.360 177.733 176.300 0.121 0.000 0.967 440 D CA 0.358 54.461 54.000 0.172 0.000 0.867 440 D CB -0.067 40.925 40.800 0.319 0.000 0.960 440 D HN 0.177 nan 8.370 nan 0.000 0.509 441 Y N 2.043 122.323 120.300 -0.034 0.000 2.133 441 Y HA -0.147 4.390 4.550 -0.021 0.000 0.287 441 Y C 2.112 178.008 175.900 -0.008 0.000 1.134 441 Y CA 1.609 59.684 58.100 -0.041 0.000 1.133 441 Y CB 0.076 38.494 38.460 -0.069 0.000 0.987 441 Y HN -0.213 nan 8.280 nan 0.000 0.502 442 K N -0.377 120.186 120.400 0.272 0.000 2.074 442 K HA -0.229 4.079 4.320 -0.021 0.000 0.209 442 K C 2.254 178.923 176.600 0.116 0.000 1.048 442 K CA 1.451 57.848 56.287 0.183 0.000 0.926 442 K CB -0.416 32.159 32.500 0.125 0.000 0.713 442 K HN 0.404 nan 8.250 nan 0.000 0.444 443 A N 0.512 123.393 122.820 0.101 0.000 1.968 443 A HA -0.094 4.214 4.320 -0.021 0.000 0.217 443 A C 2.141 179.774 177.584 0.081 0.000 1.169 443 A CA 1.525 53.618 52.037 0.092 0.000 0.638 443 A CB -0.326 18.727 19.000 0.089 0.000 0.812 443 A HN 0.164 nan 8.150 nan 0.000 0.446 444 S N 0.157 115.869 115.700 0.021 0.000 2.356 444 S HA -0.109 4.348 4.470 -0.021 0.000 0.223 444 S C 1.798 176.378 174.600 -0.033 0.000 1.032 444 S CA 1.463 59.646 58.200 -0.029 0.000 1.005 444 S CB -0.480 62.632 63.200 -0.148 0.000 0.867 444 S HN 0.528 nan 8.310 nan 0.000 0.449 445 L N 1.115 122.280 121.223 -0.097 0.000 2.127 445 L HA -0.128 4.199 4.340 -0.021 0.000 0.211 445 L C 2.521 179.402 176.870 0.018 0.000 1.089 445 L CA 1.213 55.984 54.840 -0.114 0.000 0.757 445 L CB -0.370 41.667 42.059 -0.037 0.000 0.899 445 L HN 0.276 nan 8.230 nan 0.000 0.434 446 K N -0.908 119.538 120.400 0.077 0.000 2.155 446 K HA -0.199 4.108 4.320 -0.021 0.000 0.203 446 K C 2.189 178.869 176.600 0.134 0.000 1.052 446 K CA 0.986 57.331 56.287 0.098 0.000 0.948 446 K CB -0.059 32.504 32.500 0.104 0.000 0.728 446 K HN 0.103 nan 8.250 nan 0.000 0.448 447 Y N 1.275 121.616 120.300 0.069 0.000 2.133 447 Y HA -0.156 4.382 4.550 -0.020 0.000 0.287 447 Y C 1.753 177.772 175.900 0.199 0.000 1.134 447 Y CA 1.501 59.696 58.100 0.157 0.000 1.133 447 Y CB -0.174 38.338 38.460 0.086 0.000 0.987 447 Y HN -0.045 nan 8.280 nan 0.000 0.502 448 L N -0.905 120.443 121.223 0.207 0.000 2.129 448 L HA -0.285 4.042 4.340 -0.021 0.000 0.212 448 L C 2.785 179.709 176.870 0.089 0.000 1.087 448 L CA 1.671 56.590 54.840 0.131 0.000 0.757 448 L CB -0.746 41.349 42.059 0.060 0.000 0.896 448 L HN 0.250 nan 8.230 nan 0.000 0.434 449 S N -0.263 115.477 115.700 0.065 0.000 2.345 449 S HA -0.202 4.255 4.470 -0.021 0.000 0.220 449 S C 1.609 176.177 174.600 -0.054 0.000 1.031 449 S CA 1.670 59.894 58.200 0.039 0.000 0.996 449 S CB -0.149 63.077 63.200 0.044 0.000 0.882 449 S HN 0.404 nan 8.310 nan 0.000 0.445 450 D N 0.172 120.488 120.400 -0.140 0.000 2.312 450 D HA 0.032 4.659 4.640 -0.021 0.000 0.211 450 D C -0.040 175.845 176.300 -0.692 0.000 0.964 450 D CA 0.856 54.626 54.000 -0.383 0.000 0.877 450 D CB -0.157 40.373 40.800 -0.451 0.000 0.924 450 D HN 0.583 nan 8.370 nan 0.000 0.515 451 H N -1.214 117.727 119.070 -0.215 0.000 2.340 451 H HA 0.241 4.784 4.556 -0.021 0.000 0.233 451 H C -1.800 173.484 175.328 -0.072 0.000 1.435 451 H CA -1.468 54.467 56.048 -0.189 0.000 1.389 451 H CB 1.156 30.712 29.762 -0.343 0.000 1.491 451 H HN -0.055 nan 8.280 nan 0.000 0.518 452 P HA -0.126 nan 4.420 nan 0.000 0.228 452 P C 0.877 178.206 177.300 0.049 0.000 1.151 452 P CA 1.003 64.121 63.100 0.030 0.000 0.770 452 P CB 0.357 32.057 31.700 0.000 0.000 0.786 453 K N -0.599 119.834 120.400 0.055 0.000 2.296 453 K HA 0.072 4.380 4.320 -0.021 0.000 0.200 453 K C 1.814 178.453 176.600 0.066 0.000 1.048 453 K CA 0.593 56.912 56.287 0.053 0.000 0.966 453 K CB -0.421 32.109 32.500 0.050 0.000 0.754 453 K HN 0.214 nan 8.250 nan 0.000 0.466 454 L N 1.503 122.779 121.223 0.088 0.000 2.353 454 L HA -0.127 4.201 4.340 -0.021 0.000 0.220 454 L C 1.343 178.274 176.870 0.101 0.000 1.133 454 L CA 0.449 55.348 54.840 0.099 0.000 0.798 454 L CB -0.256 41.881 42.059 0.130 0.000 0.922 454 L HN 0.296 nan 8.230 nan 0.000 0.445 455 Q N 0.212 120.072 119.800 0.101 0.000 2.289 455 Q HA 0.169 4.496 4.340 -0.021 0.000 0.273 455 Q C 1.078 177.125 176.000 0.078 0.000 1.029 455 Q CA 0.788 56.654 55.803 0.106 0.000 0.896 455 Q CB 0.610 29.401 28.738 0.090 0.000 1.182 455 Q HN 0.311 nan 8.270 nan 0.000 0.385 456 G N 4.017 112.871 108.800 0.089 0.000 2.155 456 G HA2 -0.272 3.675 3.960 -0.021 0.000 0.257 456 G HA3 -0.272 3.675 3.960 -0.021 0.000 0.257 456 G C 0.495 175.417 174.900 0.037 0.000 0.983 456 G CA 0.548 45.686 45.100 0.064 0.000 0.676 456 G HN 0.714 nan 8.290 nan 0.000 0.528 457 I N 0.702 121.299 120.570 0.044 0.000 2.270 457 I HA 0.188 4.346 4.170 -0.021 0.000 0.239 457 I C 2.150 178.264 176.117 -0.006 0.000 1.080 457 I CA 0.913 62.225 61.300 0.021 0.000 1.383 457 I CB -0.615 37.405 38.000 0.033 0.000 1.097 457 I HN 0.387 nan 8.210 nan 0.000 0.420 458 A N 1.824 124.651 122.820 0.012 0.000 2.445 458 A HA 0.174 4.482 4.320 -0.021 0.000 0.242 458 A C 0.521 178.007 177.584 -0.164 0.000 1.075 458 A CA 0.105 52.129 52.037 -0.023 0.000 0.777 458 A CB 0.078 19.110 19.000 0.054 0.000 1.013 458 A HN 0.583 nan 8.150 nan 0.000 0.493 459 Q N 0.584 120.202 119.800 -0.303 0.000 2.163 459 Q HA 0.207 4.535 4.340 -0.021 0.000 0.267 459 Q C -0.767 174.869 176.000 -0.607 0.000 0.833 459 Q CA -0.411 54.961 55.803 -0.718 0.000 1.033 459 Q CB -0.078 28.385 28.738 -0.458 0.000 1.318 459 Q HN 0.575 nan 8.270 nan 0.000 0.396 460 Q N 1.737 121.346 119.800 -0.317 0.000 2.347 460 Q HA 0.362 4.690 4.340 -0.021 0.000 0.262 460 Q C -0.986 175.092 176.000 0.131 0.000 0.980 460 Q CA -0.189 55.567 55.803 -0.077 0.000 0.867 460 Q CB 1.100 29.836 28.738 -0.004 0.000 1.242 460 Q HN 0.187 nan 8.270 nan 0.000 0.453 461 N N 1.332 120.141 118.700 0.182 0.000 2.412 461 N HA 0.056 4.784 4.740 -0.021 0.000 0.254 461 N C -0.723 174.917 175.510 0.218 0.000 1.232 461 N CA 0.438 53.665 53.050 0.295 0.000 0.880 461 N CB 0.586 39.193 38.487 0.200 0.000 1.076 461 N HN 0.485 nan 8.380 nan 0.000 0.458 462 S N 1.161 117.005 115.700 0.241 0.000 2.632 462 S HA 0.264 4.722 4.470 -0.021 0.000 0.271 462 S C 0.086 174.766 174.600 0.132 0.000 1.260 462 S CA -0.646 57.672 58.200 0.197 0.000 1.010 462 S CB 0.378 63.707 63.200 0.216 0.000 0.965 462 S HN 0.430 nan 8.310 nan 0.000 0.534 463 F N 2.713 122.677 119.950 0.023 0.000 2.612 463 F HA 0.025 4.540 4.527 -0.020 0.000 0.389 463 F C 1.428 177.173 175.800 -0.092 0.000 1.055 463 F CA 0.548 58.548 58.000 -0.000 0.000 1.232 463 F CB 0.371 39.395 39.000 0.041 0.000 1.044 463 F HN 0.647 nan 8.300 nan 0.000 0.560 464 K N 3.416 123.438 120.400 -0.629 0.000 2.440 464 K HA 0.120 4.428 4.320 -0.021 0.000 0.207 464 K C 0.866 177.132 176.600 -0.557 0.000 1.112 464 K CA -0.010 55.839 56.287 -0.730 0.000 1.036 464 K CB 0.058 31.740 32.500 -1.364 0.000 0.935 464 K HN 0.592 nan 8.250 nan 0.000 0.564 465 H N 0.681 119.408 119.070 -0.573 0.000 2.551 465 H HA 0.153 4.696 4.556 -0.021 0.000 0.266 465 H C 0.065 175.266 175.328 -0.211 0.000 0.964 465 H CA 1.148 56.984 56.048 -0.355 0.000 1.180 465 H CB 1.042 30.546 29.762 -0.430 0.000 1.408 465 H HN 0.300 nan 8.280 nan 0.000 0.563 466 T N 0.000 114.598 114.554 0.074 0.000 3.816 466 T HA 0.000 4.338 4.350 -0.021 0.000 0.228 466 T CA 0.000 62.215 62.100 0.191 0.000 1.349 466 T CB 0.000 68.911 68.868 0.071 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658