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 3fks_1_D DATA FIRST_RESID 6 DATA SEQUENCE STPITGKVTA VIGAIVDVHF EQSELPAILN ALEIKTPQGK LVLEVAQHLG DATA SEQUENCE ENTVRTIAMD GTEGLVRGEK VLDTGGPISV PVGRETLGRI INVIGEPIDE DATA SEQUENCE RGPIKSKLRK PIHADPPSFA EQSTSAEILE TGIKVVDLLA PYARGGKIGL DATA SEQUENCE FGGAGVGKTV FIQELINNIA KAHGGFSVFT GVGERTREGN DLYREMKETG DATA SEQUENCE VINLEGESKV ALVFGQMNEP PGARARVALT GLTIAEYFRD EEGQDVLLFI DATA SEQUENCE DNIFRFTQAG SEVSALLGRI PSAVGYQPTL ATDMGLLQER ITTTKKGSVT DATA SEQUENCE SVQAVYVPAD DLTDPAPATT FAHLDATTVL SRGISELGIY PAVDPLDSKS DATA SEQUENCE RLLDAAVVGQ EHYDVASKVQ ETLQTYKSLQ DIIAILGMDE LSXXDKLTVE DATA SEQUENCE RARKIQRFLS QPFAVAEVFT GIPGKLVRLK DTVASFKAVL XGKYDNIPEH DATA SEQUENCE AFYMVGGIED VVAKAEKLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.605 174.600 0.008 0.000 1.055 6 S CA 0.000 58.203 58.200 0.006 0.000 1.107 6 S CB 0.000 63.204 63.200 0.007 0.000 0.593 7 T N 3.504 118.063 114.554 0.008 0.000 3.042 7 T HA 0.558 4.909 4.350 0.001 0.000 0.356 7 T C -2.686 172.025 174.700 0.017 0.000 1.233 7 T CA -1.557 60.550 62.100 0.011 0.000 1.038 7 T CB -0.376 68.497 68.868 0.008 0.000 1.089 7 T HN 0.223 nan 8.240 nan 0.000 0.531 8 P HA 0.302 nan 4.420 nan 0.000 0.267 8 P C -0.688 176.641 177.300 0.049 0.000 1.205 8 P CA -0.509 62.611 63.100 0.034 0.000 0.765 8 P CB 0.303 32.022 31.700 0.031 0.000 0.828 9 I N 2.874 123.486 120.570 0.070 0.000 2.330 9 I HA 0.190 4.360 4.170 0.001 0.000 0.289 9 I C 0.488 176.719 176.117 0.190 0.000 1.001 9 I CA -0.215 61.155 61.300 0.116 0.000 1.193 9 I CB 1.068 39.118 38.000 0.084 0.000 1.345 9 I HN 0.241 nan 8.210 nan 0.000 0.461 10 T N 4.895 119.552 114.554 0.170 0.000 2.909 10 T HA 0.693 5.044 4.350 0.001 0.000 0.286 10 T C 0.426 175.163 174.700 0.061 0.000 1.002 10 T CA -0.527 61.638 62.100 0.108 0.000 1.074 10 T CB 1.864 70.761 68.868 0.049 0.000 0.984 10 T HN 0.860 nan 8.240 nan 0.000 0.495 11 G N 1.191 109.889 108.800 -0.170 0.000 2.660 11 G HA2 0.636 4.596 3.960 0.001 0.000 0.294 11 G HA3 0.636 4.596 3.960 0.001 0.000 0.294 11 G C -1.617 173.065 174.900 -0.363 0.000 1.369 11 G CA -0.899 43.814 45.100 -0.645 0.000 0.912 11 G HN 0.535 nan 8.290 nan 0.000 0.479 12 K N 0.937 121.134 120.400 -0.339 0.000 2.358 12 K HA 0.437 4.758 4.320 0.001 0.000 0.260 12 K C -0.407 176.101 176.600 -0.152 0.000 0.956 12 K CA -0.718 55.462 56.287 -0.179 0.000 0.834 12 K CB 2.706 35.130 32.500 -0.127 0.000 1.102 12 K HN 0.272 nan 8.250 nan 0.000 0.431 13 V N 3.653 123.498 119.914 -0.114 0.000 2.458 13 V HA -0.093 4.028 4.120 0.001 0.000 0.287 13 V C 1.151 177.210 176.094 -0.058 0.000 1.009 13 V CA 0.744 62.997 62.300 -0.077 0.000 1.091 13 V CB 0.484 32.275 31.823 -0.054 0.000 0.960 13 V HN 0.902 nan 8.190 nan 0.000 0.476 14 T N 3.318 117.850 114.554 -0.037 0.000 2.852 14 T HA 0.348 4.698 4.350 0.001 0.000 0.256 14 T C 0.618 175.305 174.700 -0.023 0.000 1.038 14 T CA 1.075 63.159 62.100 -0.026 0.000 1.141 14 T CB 0.250 69.124 68.868 0.011 0.000 0.869 14 T HN 0.891 nan 8.240 nan 0.000 0.439 15 A N 0.086 122.897 122.820 -0.015 0.000 2.609 15 A HA 0.694 5.015 4.320 0.001 0.000 0.291 15 A C -1.884 175.694 177.584 -0.010 0.000 1.096 15 A CA -0.613 51.417 52.037 -0.012 0.000 0.684 15 A CB 1.576 20.572 19.000 -0.007 0.000 1.282 15 A HN 0.069 nan 8.150 nan 0.000 0.412 16 V N 1.656 121.564 119.914 -0.010 0.000 2.509 16 V HA 0.349 4.470 4.120 0.001 0.000 0.289 16 V C -1.043 175.047 176.094 -0.007 0.000 1.026 16 V CA 0.075 62.370 62.300 -0.008 0.000 0.872 16 V CB 1.167 32.984 31.823 -0.010 0.000 1.017 16 V HN 0.671 nan 8.190 nan 0.000 0.436 17 I N 4.800 125.367 120.570 -0.006 0.000 2.412 17 I HA 0.621 4.792 4.170 0.001 0.000 0.279 17 I C 1.250 177.363 176.117 -0.007 0.000 1.063 17 I CA 0.248 61.545 61.300 -0.006 0.000 1.193 17 I CB 0.874 38.871 38.000 -0.005 0.000 1.370 17 I HN 0.808 nan 8.210 nan 0.000 0.479 18 G N 5.215 114.011 108.800 -0.007 0.000 2.889 18 G HA2 -0.379 3.581 3.960 0.001 0.000 0.308 18 G HA3 -0.379 3.581 3.960 0.001 0.000 0.308 18 G C 0.778 175.673 174.900 -0.007 0.000 1.248 18 G CA 0.534 45.629 45.100 -0.008 0.000 0.982 18 G HN 0.732 nan 8.290 nan 0.000 0.571 19 A N -0.587 122.228 122.820 -0.008 0.000 2.390 19 A HA 0.651 4.971 4.320 0.001 0.000 0.232 19 A C 0.700 178.282 177.584 -0.004 0.000 1.233 19 A CA 0.408 52.442 52.037 -0.006 0.000 0.907 19 A CB 0.257 19.251 19.000 -0.009 0.000 0.967 19 A HN 0.592 nan 8.150 nan 0.000 0.512 20 I N 1.937 122.505 120.570 -0.004 0.000 2.297 20 I HA 0.269 4.439 4.170 0.001 0.000 0.291 20 I C -0.578 175.540 176.117 0.001 0.000 1.033 20 I CA -0.359 60.941 61.300 -0.000 0.000 1.253 20 I CB 0.883 38.882 38.000 -0.001 0.000 1.396 20 I HN -0.128 nan 8.210 nan 0.000 0.476 21 V N 6.328 126.244 119.914 0.004 0.000 2.435 21 V HA 0.333 4.453 4.120 0.001 0.000 0.290 21 V C -0.335 175.763 176.094 0.007 0.000 1.030 21 V CA -0.768 61.534 62.300 0.003 0.000 0.881 21 V CB 2.060 33.886 31.823 0.004 0.000 0.983 21 V HN 0.540 nan 8.190 nan 0.000 0.445 22 D N 3.238 123.640 120.400 0.003 0.000 2.232 22 D HA 0.555 5.195 4.640 0.001 0.000 0.242 22 D C -0.565 175.732 176.300 -0.004 0.000 1.093 22 D CA -0.004 54.001 54.000 0.008 0.000 0.845 22 D CB 1.943 42.750 40.800 0.011 0.000 1.124 22 D HN 0.263 nan 8.370 nan 0.000 0.467 23 V N 2.974 122.889 119.914 0.002 0.000 2.487 23 V HA 0.214 4.335 4.120 0.001 0.000 0.298 23 V C -0.137 175.890 176.094 -0.113 0.000 1.028 23 V CA -0.859 61.394 62.300 -0.079 0.000 0.860 23 V CB 1.772 33.558 31.823 -0.062 0.000 0.991 23 V HN 0.576 nan 8.190 nan 0.000 0.427 24 H N 3.820 122.697 119.070 -0.322 0.000 2.472 24 H HA 0.663 5.220 4.556 0.001 0.000 0.335 24 H C -1.618 173.397 175.328 -0.522 0.000 1.136 24 H CA -0.179 55.723 56.048 -0.243 0.000 1.264 24 H CB 1.534 31.206 29.762 -0.150 0.000 1.486 24 H HN 0.498 nan 8.280 nan 0.000 0.517 25 F N 0.616 120.328 119.950 -0.397 0.000 2.706 25 F HA 0.229 4.756 4.527 0.001 0.000 0.328 25 F C 0.323 176.018 175.800 -0.175 0.000 1.123 25 F CA -0.937 56.964 58.000 -0.164 0.000 0.978 25 F CB 1.069 39.980 39.000 -0.148 0.000 1.404 25 F HN 0.427 nan 8.300 nan 0.000 0.497 26 E N 0.032 120.345 120.200 0.188 0.000 2.322 26 E HA 0.147 4.498 4.350 0.001 0.000 0.257 26 E C -0.832 175.806 176.600 0.063 0.000 1.155 26 E CA -0.701 55.768 56.400 0.115 0.000 0.936 26 E CB 0.548 30.315 29.700 0.110 0.000 1.130 26 E HN 0.477 nan 8.360 nan 0.000 0.465 27 Q N 0.195 120.025 119.800 0.050 0.000 2.289 27 Q HA 0.020 4.361 4.340 0.001 0.000 0.273 27 Q C -0.537 175.475 176.000 0.020 0.000 1.029 27 Q CA 0.449 56.270 55.803 0.030 0.000 0.896 27 Q CB 0.177 28.934 28.738 0.032 0.000 1.182 27 Q HN 0.534 nan 8.270 nan 0.000 0.385 28 S N 2.231 117.937 115.700 0.009 0.000 3.635 28 S HA -0.212 4.259 4.470 0.001 0.000 0.328 28 S C 0.064 174.657 174.600 -0.012 0.000 1.135 28 S CA 1.390 59.590 58.200 0.000 0.000 0.942 28 S CB -1.320 61.882 63.200 0.003 0.000 0.930 28 S HN 0.884 nan 8.310 nan 0.000 0.512 29 E N -0.554 119.630 120.200 -0.026 0.000 2.810 29 E HA 0.339 4.690 4.350 0.001 0.000 0.214 29 E C -0.090 176.397 176.600 -0.187 0.000 0.980 29 E CA -0.553 55.812 56.400 -0.058 0.000 1.159 29 E CB 0.197 29.896 29.700 -0.000 0.000 1.047 29 E HN 0.529 nan 8.360 nan 0.000 0.484 30 L N 3.401 124.514 121.223 -0.184 0.000 2.410 30 L HA 0.304 4.645 4.340 0.001 0.000 0.273 30 L C -1.842 174.858 176.870 -0.284 0.000 1.144 30 L CA -1.888 52.748 54.840 -0.341 0.000 0.863 30 L CB -0.146 41.828 42.059 -0.140 0.000 1.140 30 L HN 0.078 nan 8.230 nan 0.000 0.463 31 P HA 0.150 nan 4.420 nan 0.000 0.271 31 P C -0.413 176.861 177.300 -0.044 0.000 1.216 31 P CA -0.402 62.545 63.100 -0.256 0.000 0.771 31 P CB 0.983 32.485 31.700 -0.329 0.000 0.864 32 A N 3.628 126.456 122.820 0.013 0.000 2.386 32 A HA 0.249 4.569 4.320 0.001 0.000 0.246 32 A C 0.538 178.175 177.584 0.089 0.000 1.089 32 A CA -0.360 51.722 52.037 0.076 0.000 0.790 32 A CB -0.484 18.507 19.000 -0.015 0.000 1.042 32 A HN 0.474 nan 8.150 nan 0.000 0.497 33 I N -0.162 120.457 120.570 0.083 0.000 2.948 33 I HA 0.038 4.208 4.170 0.001 0.000 0.290 33 I C 1.227 177.322 176.117 -0.036 0.000 1.226 33 I CA 1.001 62.323 61.300 0.036 0.000 1.413 33 I CB -0.062 37.939 38.000 0.002 0.000 1.352 33 I HN 0.697 nan 8.210 nan 0.000 0.597 34 L N 0.128 121.311 121.223 -0.066 0.000 5.060 34 L HA -0.304 4.036 4.340 0.001 0.000 0.408 34 L C 0.326 177.189 176.870 -0.012 0.000 0.917 34 L CA 0.248 55.009 54.840 -0.132 0.000 1.627 34 L CB -1.545 40.348 42.059 -0.276 0.000 1.732 34 L HN 0.722 nan 8.230 nan 0.000 0.611 35 N N 0.587 119.287 118.700 -0.000 0.000 2.354 35 N HA 0.563 5.303 4.740 0.001 0.000 0.246 35 N C 0.195 175.724 175.510 0.031 0.000 1.285 35 N CA 0.708 53.767 53.050 0.014 0.000 0.925 35 N CB 0.623 39.103 38.487 -0.012 0.000 1.174 35 N HN 0.288 nan 8.380 nan 0.000 0.478 36 A N 0.917 123.757 122.820 0.032 0.000 2.304 36 A HA 0.663 4.984 4.320 0.001 0.000 0.323 36 A C -0.716 176.892 177.584 0.040 0.000 1.195 36 A CA -0.594 51.467 52.037 0.040 0.000 0.826 36 A CB 0.278 19.301 19.000 0.038 0.000 1.184 36 A HN 0.545 nan 8.150 nan 0.000 0.496 37 L N 1.989 123.244 121.223 0.053 0.000 2.346 37 L HA 0.535 4.875 4.340 0.001 0.000 0.276 37 L C -0.089 176.816 176.870 0.059 0.000 1.006 37 L CA -0.400 54.486 54.840 0.076 0.000 0.817 37 L CB 1.993 44.124 42.059 0.120 0.000 1.272 37 L HN 0.755 nan 8.230 nan 0.000 0.421 38 E N 3.310 123.544 120.200 0.056 0.000 2.195 38 E HA 0.636 4.986 4.350 0.001 0.000 0.271 38 E C -1.125 175.494 176.600 0.032 0.000 0.923 38 E CA -0.647 55.776 56.400 0.038 0.000 0.790 38 E CB 3.069 32.786 29.700 0.030 0.000 1.155 38 E HN 0.414 nan 8.360 nan 0.000 0.402 39 I N 2.553 123.135 120.570 0.020 0.000 2.478 39 I HA 0.209 4.379 4.170 0.001 0.000 0.287 39 I C -0.354 175.767 176.117 0.007 0.000 1.042 39 I CA -0.747 60.560 61.300 0.011 0.000 1.067 39 I CB 1.797 39.800 38.000 0.004 0.000 1.233 39 I HN 0.259 nan 8.210 nan 0.000 0.431 40 K N 5.518 125.921 120.400 0.004 0.000 2.349 40 K HA 0.281 4.602 4.320 0.001 0.000 0.288 40 K C -0.259 176.340 176.600 -0.001 0.000 1.058 40 K CA -0.024 56.264 56.287 0.003 0.000 0.953 40 K CB 0.619 33.121 32.500 0.003 0.000 0.997 40 K HN 0.716 nan 8.250 nan 0.000 0.477 41 T N 1.848 116.401 114.554 -0.001 0.000 2.885 41 T HA 0.330 4.680 4.350 0.001 0.000 0.285 41 T C -1.990 172.709 174.700 -0.003 0.000 1.019 41 T CA -2.128 59.970 62.100 -0.002 0.000 1.010 41 T CB 1.631 70.498 68.868 -0.002 0.000 1.022 41 T HN 0.308 nan 8.240 nan 0.000 0.466 42 P HA -0.222 nan 4.420 nan 0.000 0.216 42 P C 1.713 179.011 177.300 -0.003 0.000 1.154 42 P CA 1.441 64.539 63.100 -0.003 0.000 0.865 42 P CB 0.050 31.747 31.700 -0.004 0.000 0.789 43 Q N -1.608 118.190 119.800 -0.003 0.000 2.123 43 Q HA 0.122 4.463 4.340 0.001 0.000 0.199 43 Q C 1.301 177.299 176.000 -0.003 0.000 0.966 43 Q CA 1.545 57.346 55.803 -0.003 0.000 0.845 43 Q CB -0.388 28.348 28.738 -0.004 0.000 0.907 43 Q HN 0.227 nan 8.270 nan 0.000 0.439 44 G N 0.935 109.734 108.800 -0.002 0.000 2.947 44 G HA2 0.238 4.199 3.960 0.001 0.000 0.115 44 G HA3 0.238 4.199 3.960 0.001 0.000 0.115 44 G C -1.610 173.290 174.900 0.000 0.000 1.214 44 G CA -0.315 44.784 45.100 -0.001 0.000 1.324 44 G HN 0.233 nan 8.290 nan 0.000 0.645 45 K N -0.455 119.946 120.400 0.002 0.000 2.427 45 K HA 0.791 5.112 4.320 0.001 0.000 0.252 45 K C -1.814 174.789 176.600 0.005 0.000 0.931 45 K CA -0.826 55.463 56.287 0.004 0.000 0.793 45 K CB 2.803 35.306 32.500 0.005 0.000 1.211 45 K HN 0.505 nan 8.250 nan 0.000 0.426 46 L N 3.048 124.276 121.223 0.007 0.000 2.296 46 L HA 0.437 4.777 4.340 0.001 0.000 0.286 46 L C -1.353 175.525 176.870 0.014 0.000 1.023 46 L CA -0.491 54.354 54.840 0.009 0.000 0.812 46 L CB 1.839 43.901 42.059 0.006 0.000 1.223 46 L HN 0.610 nan 8.230 nan 0.000 0.421 47 V N 6.280 126.204 119.914 0.016 0.000 2.459 47 V HA 0.531 4.652 4.120 0.001 0.000 0.295 47 V C -0.003 176.107 176.094 0.026 0.000 1.029 47 V CA -0.599 61.714 62.300 0.022 0.000 0.874 47 V CB 1.502 33.337 31.823 0.020 0.000 0.985 47 V HN 0.624 nan 8.190 nan 0.000 0.438 48 L N 3.317 124.560 121.223 0.034 0.000 2.323 48 L HA 0.696 5.037 4.340 0.001 0.000 0.265 48 L C -0.337 176.560 176.870 0.045 0.000 1.012 48 L CA -0.609 54.254 54.840 0.037 0.000 0.820 48 L CB 2.409 44.492 42.059 0.040 0.000 1.334 48 L HN 0.669 nan 8.230 nan 0.000 0.427 49 E N 1.118 121.345 120.200 0.045 0.000 2.185 49 E HA 0.357 4.708 4.350 0.001 0.000 0.261 49 E C -1.289 175.333 176.600 0.037 0.000 0.879 49 E CA -0.748 55.682 56.400 0.050 0.000 0.756 49 E CB 2.034 31.776 29.700 0.070 0.000 1.152 49 E HN 0.347 nan 8.360 nan 0.000 0.416 50 V N 4.442 124.374 119.914 0.030 0.000 2.509 50 V HA 0.013 4.134 4.120 0.001 0.000 0.297 50 V C 0.979 177.086 176.094 0.020 0.000 1.014 50 V CA 1.113 63.426 62.300 0.022 0.000 1.127 50 V CB 0.408 32.237 31.823 0.009 0.000 0.925 50 V HN 0.884 nan 8.190 nan 0.000 0.480 51 A N 4.548 127.383 122.820 0.025 0.000 1.944 51 A HA 0.270 4.591 4.320 0.001 0.000 0.207 51 A C 0.713 178.325 177.584 0.047 0.000 1.265 51 A CA 0.476 52.527 52.037 0.022 0.000 0.712 51 A CB 0.290 19.299 19.000 0.016 0.000 0.915 51 A HN 0.871 nan 8.150 nan 0.000 0.470 52 Q N -0.970 118.871 119.800 0.069 0.000 2.435 52 Q HA 0.376 4.717 4.340 0.001 0.000 0.282 52 Q C -1.798 174.288 176.000 0.142 0.000 1.020 52 Q CA -0.720 55.150 55.803 0.112 0.000 0.820 52 Q CB 0.821 29.596 28.738 0.062 0.000 1.436 52 Q HN 0.492 nan 8.270 nan 0.000 0.395 53 H N 2.542 121.606 119.070 -0.010 0.000 2.820 53 H HA 0.220 4.776 4.556 0.001 0.000 0.278 53 H C 0.613 175.941 175.328 -0.000 0.000 1.142 53 H CA -0.186 55.858 56.048 -0.007 0.000 1.346 53 H CB 1.071 30.821 29.762 -0.021 0.000 1.438 53 H HN 0.550 nan 8.280 nan 0.000 0.473 54 L N 2.651 123.913 121.223 0.065 0.000 2.217 54 L HA 0.068 4.408 4.340 0.001 0.000 0.211 54 L C 1.226 178.125 176.870 0.048 0.000 1.107 54 L CA 0.769 55.638 54.840 0.048 0.000 0.783 54 L CB 0.036 42.113 42.059 0.030 0.000 0.919 54 L HN 0.821 nan 8.230 nan 0.000 0.442 55 G N -0.559 108.271 108.800 0.050 0.000 2.459 55 G HA2 -0.078 3.882 3.960 0.001 0.000 0.685 55 G HA3 -0.078 3.882 3.960 0.001 0.000 0.685 55 G C -0.204 174.716 174.900 0.034 0.000 1.303 55 G CA -0.543 44.583 45.100 0.044 0.000 0.907 55 G HN 0.214 nan 8.290 nan 0.000 0.632 56 E N 0.172 120.393 120.200 0.035 0.000 2.360 56 E HA -0.257 4.093 4.350 0.001 0.000 0.238 56 E C 0.578 177.181 176.600 0.005 0.000 1.186 56 E CA 0.651 57.077 56.400 0.043 0.000 0.719 56 E CB -1.088 28.654 29.700 0.071 0.000 1.236 56 E HN 1.160 nan 8.360 nan 0.000 0.386 57 N N -1.282 117.395 118.700 -0.038 0.000 2.754 57 N HA -0.139 4.602 4.740 0.001 0.000 0.248 57 N C -0.849 174.499 175.510 -0.269 0.000 1.093 57 N CA 1.886 54.853 53.050 -0.138 0.000 0.699 57 N CB -1.382 37.001 38.487 -0.173 0.000 1.016 57 N HN 0.310 nan 8.380 nan 0.000 0.552 58 T N -0.564 113.915 114.554 -0.125 0.000 2.863 58 T HA 0.694 5.044 4.350 0.001 0.000 0.285 58 T C 0.372 175.027 174.700 -0.075 0.000 1.009 58 T CA -0.707 61.348 62.100 -0.076 0.000 0.989 58 T CB 2.798 71.679 68.868 0.022 0.000 1.004 58 T HN 0.153 nan 8.240 nan 0.000 0.455 59 V N 0.720 120.611 119.914 -0.038 0.000 2.680 59 V HA 0.797 4.918 4.120 0.001 0.000 0.309 59 V C -0.447 175.642 176.094 -0.008 0.000 1.052 59 V CA -1.380 60.862 62.300 -0.096 0.000 0.908 59 V CB 1.795 33.515 31.823 -0.171 0.000 1.001 59 V HN 0.887 nan 8.190 nan 0.000 0.431 60 R N 2.457 122.953 120.500 -0.007 0.000 2.346 60 R HA 0.771 5.112 4.340 0.001 0.000 0.311 60 R C -0.079 176.232 176.300 0.018 0.000 0.983 60 R CA 0.367 56.475 56.100 0.013 0.000 0.880 60 R CB 1.597 31.906 30.300 0.016 0.000 1.100 60 R HN 1.163 nan 8.270 nan 0.000 0.453 61 T N 1.215 115.782 114.554 0.022 0.000 2.916 61 T HA 0.552 4.902 4.350 0.001 0.000 0.292 61 T C -0.048 174.663 174.700 0.019 0.000 1.064 61 T CA -0.904 61.211 62.100 0.026 0.000 1.011 61 T CB 1.150 70.041 68.868 0.038 0.000 1.152 61 T HN 0.457 nan 8.240 nan 0.000 0.510 62 I N 1.602 122.184 120.570 0.021 0.000 2.389 62 I HA 0.559 4.729 4.170 0.001 0.000 0.288 62 I C 0.779 176.907 176.117 0.018 0.000 0.999 62 I CA -1.294 60.015 61.300 0.015 0.000 1.129 62 I CB 1.489 39.498 38.000 0.014 0.000 1.288 62 I HN 0.969 nan 8.210 nan 0.000 0.444 63 A N 7.031 129.858 122.820 0.011 0.000 2.483 63 A HA 0.299 4.619 4.320 0.001 0.000 0.238 63 A C 0.870 178.462 177.584 0.012 0.000 1.070 63 A CA 0.115 52.158 52.037 0.011 0.000 0.770 63 A CB 0.361 19.364 19.000 0.005 0.000 1.008 63 A HN 0.783 nan 8.150 nan 0.000 0.497 64 M N 0.346 119.955 119.600 0.015 0.000 2.367 64 M HA 0.221 4.702 4.480 0.001 0.000 0.256 64 M C -0.565 175.741 176.300 0.011 0.000 1.091 64 M CA 0.508 55.817 55.300 0.015 0.000 1.049 64 M CB -0.469 32.142 32.600 0.019 0.000 1.406 64 M HN 0.579 nan 8.290 nan 0.000 0.498 65 D N 0.144 120.548 120.400 0.008 0.000 2.934 65 D HA 0.349 4.990 4.640 0.001 0.000 0.230 65 D C -0.098 176.204 176.300 0.002 0.000 1.204 65 D CA -0.214 53.789 54.000 0.005 0.000 0.873 65 D CB 2.061 42.864 40.800 0.005 0.000 1.645 65 D HN 0.100 nan 8.370 nan 0.000 0.502 66 G N 0.964 109.764 108.800 0.000 0.000 2.113 66 G HA2 0.050 4.010 3.960 0.001 0.000 0.263 66 G HA3 0.050 4.010 3.960 0.001 0.000 0.263 66 G C 0.850 175.748 174.900 -0.002 0.000 0.954 66 G CA 0.248 45.347 45.100 -0.002 0.000 0.996 66 G HN 0.411 nan 8.290 nan 0.000 0.381 67 T N 0.480 115.033 114.554 -0.003 0.000 3.820 67 T HA 0.243 4.594 4.350 0.001 0.000 0.224 67 T C 0.281 174.978 174.700 -0.005 0.000 0.869 67 T CA -0.289 61.809 62.100 -0.003 0.000 0.932 67 T CB -0.209 68.657 68.868 -0.003 0.000 1.259 67 T HN 0.566 nan 8.240 nan 0.000 0.676 68 E N 0.735 120.932 120.200 -0.005 0.000 2.046 68 E HA 0.518 4.869 4.350 0.001 0.000 0.279 68 E C 1.057 177.653 176.600 -0.006 0.000 0.989 68 E CA -0.547 55.850 56.400 -0.005 0.000 0.798 68 E CB 0.742 30.439 29.700 -0.005 0.000 1.086 68 E HN 0.606 nan 8.360 nan 0.000 0.399 69 G N 2.795 111.591 108.800 -0.007 0.000 2.205 69 G HA2 -0.224 3.737 3.960 0.001 0.000 0.180 69 G HA3 -0.224 3.737 3.960 0.001 0.000 0.180 69 G C -0.125 174.769 174.900 -0.008 0.000 1.004 69 G CA -0.699 44.396 45.100 -0.007 0.000 0.670 69 G HN 0.430 nan 8.290 nan 0.000 0.496 70 L N 2.497 123.714 121.223 -0.009 0.000 2.513 70 L HA 0.546 4.887 4.340 0.001 0.000 0.272 70 L C 0.722 177.584 176.870 -0.013 0.000 1.187 70 L CA -0.107 54.727 54.840 -0.011 0.000 0.895 70 L CB 1.084 43.137 42.059 -0.010 0.000 1.147 70 L HN 0.128 nan 8.230 nan 0.000 0.483 71 V N 5.717 125.621 119.914 -0.016 0.000 2.644 71 V HA 0.404 4.525 4.120 0.001 0.000 0.295 71 V C 0.548 176.627 176.094 -0.024 0.000 1.053 71 V CA -0.906 61.383 62.300 -0.018 0.000 0.987 71 V CB 1.241 33.053 31.823 -0.018 0.000 1.006 71 V HN 0.758 nan 8.190 nan 0.000 0.472 72 R N 2.285 122.770 120.500 -0.025 0.000 2.442 72 R HA 0.435 4.775 4.340 0.001 0.000 0.291 72 R C 1.017 177.294 176.300 -0.039 0.000 1.069 72 R CA 0.991 57.072 56.100 -0.032 0.000 1.022 72 R CB 0.189 30.471 30.300 -0.030 0.000 0.976 72 R HN 1.190 nan 8.270 nan 0.000 0.443 73 G N 2.811 111.581 108.800 -0.049 0.000 2.141 73 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 73 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 73 G C -0.038 174.827 174.900 -0.058 0.000 0.984 73 G CA 0.244 45.307 45.100 -0.060 0.000 0.660 73 G HN 0.668 nan 8.290 nan 0.000 0.525 74 E N 0.729 120.898 120.200 -0.050 0.000 2.422 74 E HA 0.452 4.803 4.350 0.001 0.000 0.260 74 E C 0.672 177.238 176.600 -0.056 0.000 1.108 74 E CA 0.120 56.494 56.400 -0.043 0.000 0.943 74 E CB 0.300 29.980 29.700 -0.033 0.000 0.961 74 E HN 0.330 nan 8.360 nan 0.000 0.443 75 K N 1.821 122.196 120.400 -0.043 0.000 2.276 75 K HA 0.276 4.597 4.320 0.001 0.000 0.285 75 K C -1.045 175.536 176.600 -0.031 0.000 1.062 75 K CA -0.583 55.678 56.287 -0.044 0.000 0.918 75 K CB 1.081 33.566 32.500 -0.024 0.000 1.055 75 K HN 0.235 nan 8.250 nan 0.000 0.477 76 V N 4.861 124.746 119.914 -0.047 0.000 2.547 76 V HA 0.396 4.517 4.120 0.001 0.000 0.299 76 V C -0.221 175.915 176.094 0.070 0.000 1.040 76 V CA -1.119 61.183 62.300 0.003 0.000 0.913 76 V CB 1.154 32.970 31.823 -0.012 0.000 0.992 76 V HN 0.577 nan 8.190 nan 0.000 0.449 77 L N 0.533 121.807 121.223 0.085 0.000 2.316 77 L HA 0.718 5.059 4.340 0.001 0.000 0.280 77 L C -0.357 176.575 176.870 0.103 0.000 1.006 77 L CA -0.626 54.272 54.840 0.097 0.000 0.836 77 L CB 1.261 43.353 42.059 0.056 0.000 1.221 77 L HN 0.459 nan 8.230 nan 0.000 0.418 78 D N 2.168 122.642 120.400 0.124 0.000 2.455 78 D HA 0.068 4.708 4.640 0.001 0.000 0.241 78 D C 1.270 177.589 176.300 0.031 0.000 1.138 78 D CA 0.516 54.552 54.000 0.060 0.000 0.877 78 D CB 1.707 42.501 40.800 -0.010 0.000 1.187 78 D HN 0.796 nan 8.370 nan 0.000 0.451 79 T N 0.580 115.146 114.554 0.020 0.000 3.035 79 T HA 0.298 4.649 4.350 0.001 0.000 0.259 79 T C 1.495 176.197 174.700 0.003 0.000 1.078 79 T CA 0.662 62.770 62.100 0.013 0.000 1.132 79 T CB 0.191 69.068 68.868 0.015 0.000 0.900 79 T HN 0.666 nan 8.240 nan 0.000 0.480 80 G N 0.266 109.062 108.800 -0.007 0.000 2.391 80 G HA2 0.186 4.146 3.960 0.001 0.000 0.204 80 G HA3 0.186 4.146 3.960 0.001 0.000 0.204 80 G C 0.345 175.238 174.900 -0.011 0.000 1.012 80 G CA -0.264 44.828 45.100 -0.014 0.000 0.651 80 G HN 1.150 nan 8.290 nan 0.000 0.494 81 G N -0.422 108.378 108.800 0.000 0.000 2.788 81 G HA2 0.741 4.701 3.960 0.001 0.000 0.293 81 G HA3 0.741 4.701 3.960 0.001 0.000 0.293 81 G C -3.236 171.680 174.900 0.028 0.000 1.392 81 G CA -0.579 44.527 45.100 0.010 0.000 0.810 81 G HN 0.200 nan 8.290 nan 0.000 0.508 82 P HA 0.160 nan 4.420 nan 0.000 0.269 82 P C 0.156 177.492 177.300 0.059 0.000 1.217 82 P CA -0.403 62.756 63.100 0.098 0.000 0.783 82 P CB 0.568 32.376 31.700 0.181 0.000 0.898 83 I N 1.392 121.997 120.570 0.058 0.000 2.792 83 I HA -0.053 4.117 4.170 0.001 0.000 0.284 83 I C 0.252 176.365 176.117 -0.005 0.000 1.166 83 I CA 0.620 61.932 61.300 0.021 0.000 1.375 83 I CB -1.130 36.880 38.000 0.017 0.000 1.421 83 I HN 0.078 nan 8.210 nan 0.000 0.544 84 S N 6.657 122.351 115.700 -0.010 0.000 2.499 84 S HA 0.569 5.039 4.470 0.001 0.000 0.275 84 S C -0.303 174.272 174.600 -0.041 0.000 1.257 84 S CA -0.558 57.625 58.200 -0.027 0.000 1.050 84 S CB 0.275 63.461 63.200 -0.024 0.000 0.937 84 S HN 0.641 nan 8.310 nan 0.000 0.490 85 V N 3.704 123.581 119.914 -0.061 0.000 2.667 85 V HA 0.760 4.881 4.120 0.001 0.000 0.308 85 V C -2.637 173.398 176.094 -0.099 0.000 1.048 85 V CA -2.856 59.402 62.300 -0.071 0.000 0.928 85 V CB 1.333 33.112 31.823 -0.074 0.000 1.004 85 V HN 0.709 nan 8.190 nan 0.000 0.444 86 P HA 0.195 nan 4.420 nan 0.000 0.263 86 P C -0.412 176.773 177.300 -0.191 0.000 1.195 86 P CA 0.360 63.385 63.100 -0.125 0.000 0.762 86 P CB 1.001 32.652 31.700 -0.082 0.000 0.799 87 V N 0.736 120.467 119.914 -0.305 0.000 2.735 87 V HA 1.008 5.129 4.120 0.001 0.000 0.310 87 V C 0.104 175.787 176.094 -0.686 0.000 1.061 87 V CA -0.166 61.827 62.300 -0.513 0.000 0.913 87 V CB 1.491 32.941 31.823 -0.623 0.000 1.005 87 V HN 0.946 nan 8.190 nan 0.000 0.428 88 G N 3.725 112.138 108.800 -0.644 0.000 2.340 88 G HA2 0.084 4.045 3.960 0.001 0.000 0.282 88 G HA3 0.084 4.045 3.960 0.001 0.000 0.282 88 G C -0.019 174.931 174.900 0.084 0.000 1.312 88 G CA -0.228 44.658 45.100 -0.357 0.000 0.942 88 G HN 0.736 nan 8.290 nan 0.000 0.495 89 R N 0.229 120.820 120.500 0.153 0.000 2.096 89 R HA -0.027 4.314 4.340 0.001 0.000 0.235 89 R C 1.835 178.202 176.300 0.111 0.000 1.127 89 R CA 1.554 57.746 56.100 0.153 0.000 0.968 89 R CB -0.425 29.954 30.300 0.131 0.000 0.861 89 R HN 0.624 nan 8.270 nan 0.000 0.440 90 E N 0.502 120.740 120.200 0.064 0.000 2.463 90 E HA -0.060 4.291 4.350 0.001 0.000 0.201 90 E C 1.284 177.917 176.600 0.054 0.000 1.045 90 E CA 0.834 57.263 56.400 0.048 0.000 0.872 90 E CB -0.154 29.557 29.700 0.017 0.000 0.797 90 E HN 0.347 nan 8.360 nan 0.000 0.538 91 T N 0.703 115.303 114.554 0.078 0.000 3.067 91 T HA 0.052 4.402 4.350 0.001 0.000 0.261 91 T C 1.087 175.864 174.700 0.129 0.000 1.110 91 T CA 0.054 62.206 62.100 0.087 0.000 1.113 91 T CB 0.139 69.053 68.868 0.077 0.000 0.917 91 T HN 0.032 nan 8.240 nan 0.000 0.499 92 L N 1.359 122.664 121.223 0.137 0.000 2.416 92 L HA 0.426 4.766 4.340 0.001 0.000 0.272 92 L C 1.454 178.392 176.870 0.113 0.000 1.161 92 L CA 0.270 55.186 54.840 0.127 0.000 0.845 92 L CB 0.187 42.311 42.059 0.109 0.000 1.119 92 L HN 0.390 nan 8.230 nan 0.000 0.464 93 G N 2.032 110.907 108.800 0.125 0.000 2.176 93 G HA2 -0.230 3.730 3.960 0.001 0.000 0.252 93 G HA3 -0.230 3.730 3.960 0.001 0.000 0.252 93 G C 0.030 175.013 174.900 0.139 0.000 1.024 93 G CA -0.340 44.837 45.100 0.128 0.000 0.755 93 G HN 0.467 nan 8.290 nan 0.000 0.507 94 R N -0.437 120.141 120.500 0.130 0.000 2.538 94 R HA 0.429 4.770 4.340 0.001 0.000 0.292 94 R C 0.019 176.376 176.300 0.095 0.000 1.008 94 R CA -0.915 55.244 56.100 0.098 0.000 0.896 94 R CB 1.231 31.573 30.300 0.070 0.000 1.187 94 R HN 0.269 nan 8.270 nan 0.000 0.440 95 I N 5.311 125.910 120.570 0.048 0.000 2.322 95 I HA 0.251 4.422 4.170 0.001 0.000 0.292 95 I C 0.885 177.031 176.117 0.048 0.000 1.060 95 I CA -0.286 61.049 61.300 0.058 0.000 1.309 95 I CB 0.373 38.321 38.000 -0.085 0.000 1.415 95 I HN 0.332 nan 8.210 nan 0.000 0.492 96 I N 3.675 124.295 120.570 0.084 0.000 2.646 96 I HA 0.536 4.707 4.170 0.001 0.000 0.299 96 I C -0.478 175.680 176.117 0.068 0.000 1.036 96 I CA -0.743 60.588 61.300 0.052 0.000 1.074 96 I CB 1.553 39.571 38.000 0.031 0.000 1.258 96 I HN 0.493 nan 8.210 nan 0.000 0.430 97 N N 4.272 122.999 118.700 0.045 0.000 2.374 97 N HA 0.081 4.822 4.740 0.001 0.000 0.284 97 N C 0.893 176.419 175.510 0.027 0.000 1.280 97 N CA -0.367 52.712 53.050 0.049 0.000 0.963 97 N CB 0.307 38.815 38.487 0.035 0.000 1.141 97 N HN 0.535 nan 8.380 nan 0.000 0.565 98 V N -0.084 119.843 119.914 0.022 0.000 2.295 98 V HA -0.161 3.960 4.120 0.001 0.000 0.246 98 V C 2.078 178.169 176.094 -0.005 0.000 1.049 98 V CA 1.558 63.861 62.300 0.005 0.000 1.024 98 V CB -0.787 31.042 31.823 0.011 0.000 0.648 98 V HN 0.583 nan 8.190 nan 0.000 0.447 99 I N 0.969 121.540 120.570 0.002 0.000 2.286 99 I HA 0.080 4.250 4.170 0.001 0.000 0.248 99 I C 1.447 177.558 176.117 -0.010 0.000 1.115 99 I CA 1.300 62.599 61.300 -0.002 0.000 1.392 99 I CB -0.584 37.418 38.000 0.003 0.000 1.065 99 I HN 0.601 nan 8.210 nan 0.000 0.418 100 G N 1.954 110.749 108.800 -0.008 0.000 2.953 100 G HA2 -0.110 3.851 3.960 0.001 0.000 0.203 100 G HA3 -0.110 3.851 3.960 0.001 0.000 0.203 100 G C -0.480 174.414 174.900 -0.011 0.000 1.094 100 G CA -0.716 44.375 45.100 -0.015 0.000 1.016 100 G HN 0.386 nan 8.290 nan 0.000 0.535 101 E N 0.775 120.973 120.200 -0.003 0.000 2.304 101 E HA 0.339 4.689 4.350 0.001 0.000 0.277 101 E C -2.662 173.938 176.600 -0.001 0.000 0.898 101 E CA -2.146 54.252 56.400 -0.004 0.000 0.764 101 E CB 2.908 32.606 29.700 -0.004 0.000 1.216 101 E HN 0.117 nan 8.360 nan 0.000 0.419 102 P HA -0.046 nan 4.420 nan 0.000 0.254 102 P C 0.442 177.733 177.300 -0.016 0.000 1.186 102 P CA 0.689 63.786 63.100 -0.004 0.000 0.868 102 P CB -0.228 31.472 31.700 -0.001 0.000 0.856 103 I N 0.502 121.057 120.570 -0.025 0.000 3.861 103 I HA 0.116 4.287 4.170 0.001 0.000 0.329 103 I C 0.641 176.702 176.117 -0.094 0.000 1.321 103 I CA -0.072 61.199 61.300 -0.048 0.000 1.126 103 I CB -0.274 37.702 38.000 -0.040 0.000 1.018 103 I HN 0.039 nan 8.210 nan 0.000 0.407 104 D N 1.310 121.654 120.400 -0.094 0.000 2.328 104 D HA -0.083 4.557 4.640 0.001 0.000 0.221 104 D C 0.520 176.780 176.300 -0.067 0.000 1.072 104 D CA -0.198 53.718 54.000 -0.141 0.000 0.850 104 D CB -0.207 40.509 40.800 -0.140 0.000 0.922 104 D HN 0.577 nan 8.370 nan 0.000 0.516 105 E N 0.569 120.742 120.200 -0.044 0.000 2.210 105 E HA -0.247 4.104 4.350 0.001 0.000 0.201 105 E C -0.570 176.028 176.600 -0.003 0.000 1.339 105 E CA 0.247 56.634 56.400 -0.021 0.000 0.699 105 E CB -0.895 28.791 29.700 -0.024 0.000 1.126 105 E HN 0.372 nan 8.360 nan 0.000 0.355 106 R N 0.605 121.107 120.500 0.003 0.000 2.688 106 R HA 0.301 4.641 4.340 0.001 0.000 0.396 106 R C 0.402 176.710 176.300 0.012 0.000 1.081 106 R CA 0.062 56.172 56.100 0.015 0.000 1.093 106 R CB 1.081 31.400 30.300 0.031 0.000 1.338 106 R HN 0.450 nan 8.270 nan 0.000 0.613 107 G N 2.233 111.036 108.800 0.006 0.000 2.888 107 G HA2 -0.246 3.715 3.960 0.001 0.000 0.441 107 G HA3 -0.246 3.715 3.960 0.001 0.000 0.441 107 G C -2.525 172.378 174.900 0.004 0.000 1.461 107 G CA -1.146 43.957 45.100 0.005 0.000 0.897 107 G HN 0.085 nan 8.290 nan 0.000 0.547 108 P HA 0.406 nan 4.420 nan 0.000 0.271 108 P C 0.286 177.588 177.300 0.003 0.000 1.244 108 P CA -0.315 62.786 63.100 0.000 0.000 0.793 108 P CB 0.362 32.061 31.700 -0.001 0.000 0.984 109 I N 1.277 121.846 120.570 -0.001 0.000 2.336 109 I HA 0.166 4.337 4.170 0.001 0.000 0.292 109 I C 0.973 177.087 176.117 -0.006 0.000 0.991 109 I CA -0.760 60.539 61.300 -0.001 0.000 1.227 109 I CB 0.937 38.933 38.000 -0.007 0.000 1.366 109 I HN 0.043 nan 8.210 nan 0.000 0.466 110 K N 4.965 125.364 120.400 -0.001 0.000 3.233 110 K HA 0.079 4.399 4.320 0.001 0.000 0.283 110 K C 0.286 176.878 176.600 -0.013 0.000 1.209 110 K CA -0.090 56.196 56.287 -0.003 0.000 1.197 110 K CB -0.641 31.862 32.500 0.005 0.000 1.431 110 K HN 0.678 nan 8.250 nan 0.000 0.326 111 S N -0.445 115.239 115.700 -0.027 0.000 2.549 111 S HA 0.188 4.658 4.470 0.001 0.000 0.279 111 S C 1.014 175.582 174.600 -0.052 0.000 1.321 111 S CA -0.454 57.714 58.200 -0.053 0.000 1.054 111 S CB 1.632 64.788 63.200 -0.074 0.000 0.899 111 S HN 0.255 nan 8.310 nan 0.000 0.497 112 K N 1.565 121.926 120.400 -0.064 0.000 2.067 112 K HA 0.244 4.565 4.320 0.001 0.000 0.203 112 K C 0.249 176.810 176.600 -0.065 0.000 1.048 112 K CA 0.719 56.977 56.287 -0.048 0.000 0.954 112 K CB -0.155 32.327 32.500 -0.029 0.000 0.737 112 K HN 0.548 nan 8.250 nan 0.000 0.444 113 L N 0.329 121.480 121.223 -0.119 0.000 2.303 113 L HA 0.445 4.786 4.340 0.001 0.000 0.266 113 L C -0.362 176.417 176.870 -0.152 0.000 1.011 113 L CA -0.992 53.774 54.840 -0.123 0.000 0.818 113 L CB 1.938 43.917 42.059 -0.133 0.000 1.326 113 L HN -0.049 nan 8.230 nan 0.000 0.435 114 R N 1.532 121.966 120.500 -0.110 0.000 2.500 114 R HA 0.411 4.751 4.340 0.001 0.000 0.299 114 R C -1.408 174.844 176.300 -0.080 0.000 1.038 114 R CA -0.737 55.300 56.100 -0.104 0.000 0.903 114 R CB 2.108 32.367 30.300 -0.070 0.000 1.177 114 R HN 0.518 nan 8.270 nan 0.000 0.455 115 K N 3.402 123.746 120.400 -0.094 0.000 2.207 115 K HA 0.438 4.758 4.320 0.001 0.000 0.255 115 K C -2.490 174.080 176.600 -0.050 0.000 0.941 115 K CA -2.088 54.167 56.287 -0.054 0.000 0.825 115 K CB 1.798 34.277 32.500 -0.036 0.000 1.119 115 K HN 0.176 nan 8.250 nan 0.000 0.430 116 P HA -0.058 nan 4.420 nan 0.000 0.268 116 P C 0.736 178.007 177.300 -0.049 0.000 1.208 116 P CA -0.251 62.839 63.100 -0.017 0.000 0.777 116 P CB 0.365 32.077 31.700 0.021 0.000 0.875 117 I N -0.751 119.760 120.570 -0.097 0.000 2.876 117 I HA 0.010 4.181 4.170 0.001 0.000 0.264 117 I C 0.237 176.203 176.117 -0.251 0.000 1.204 117 I CA 1.387 62.567 61.300 -0.199 0.000 1.485 117 I CB -1.240 36.590 38.000 -0.283 0.000 1.103 117 I HN 0.252 nan 8.210 nan 0.000 0.446 118 H N 3.311 122.375 119.070 -0.009 0.000 2.820 118 H HA 0.738 5.294 4.556 0.001 0.000 0.278 118 H C -0.381 174.943 175.328 -0.007 0.000 1.142 118 H CA -0.090 55.956 56.048 -0.003 0.000 1.346 118 H CB 0.892 30.657 29.762 0.005 0.000 1.438 118 H HN 0.403 nan 8.280 nan 0.000 0.473 119 A N 3.735 126.602 122.820 0.079 0.000 2.475 119 A HA 0.289 4.610 4.320 0.001 0.000 0.301 119 A C -0.489 177.117 177.584 0.036 0.000 1.059 119 A CA -0.980 51.084 52.037 0.044 0.000 0.710 119 A CB 1.420 20.428 19.000 0.013 0.000 1.288 119 A HN 0.496 nan 8.150 nan 0.000 0.408 120 D N 3.484 123.902 120.400 0.029 0.000 2.390 120 D HA 0.316 4.957 4.640 0.001 0.000 0.249 120 D C -1.872 174.437 176.300 0.016 0.000 1.144 120 D CA -0.145 53.870 54.000 0.025 0.000 0.880 120 D CB 0.776 41.589 40.800 0.022 0.000 1.182 120 D HN 0.351 nan 8.370 nan 0.000 0.451 121 P HA 0.159 nan 4.420 nan 0.000 0.270 121 P C -2.516 174.793 177.300 0.014 0.000 1.223 121 P CA -1.000 62.106 63.100 0.010 0.000 0.785 121 P CB -0.466 31.245 31.700 0.018 0.000 0.923 122 P HA 0.013 nan 4.420 nan 0.000 0.265 122 P C 0.569 177.883 177.300 0.023 0.000 1.187 122 P CA 0.371 63.474 63.100 0.005 0.000 0.766 122 P CB 0.229 31.922 31.700 -0.012 0.000 0.820 123 S N 1.649 117.368 115.700 0.032 0.000 2.617 123 S HA 0.093 4.564 4.470 0.001 0.000 0.255 123 S C 0.950 175.606 174.600 0.093 0.000 1.318 123 S CA -0.446 57.796 58.200 0.071 0.000 0.978 123 S CB -0.163 63.079 63.200 0.071 0.000 0.961 123 S HN 0.435 nan 8.310 nan 0.000 0.582 124 F N 1.367 121.317 119.950 0.000 0.000 2.234 124 F HA 0.107 4.635 4.527 0.001 0.000 0.299 124 F C 2.099 177.898 175.800 -0.002 0.000 1.087 124 F CA 1.558 59.557 58.000 -0.000 0.000 1.340 124 F CB -0.677 38.323 39.000 -0.001 0.000 1.031 124 F HN 0.581 nan 8.300 nan 0.000 0.500 125 A N 0.051 122.922 122.820 0.085 0.000 1.968 125 A HA -0.112 4.209 4.320 0.001 0.000 0.217 125 A C 1.889 179.423 177.584 -0.085 0.000 1.169 125 A CA 1.367 53.403 52.037 -0.003 0.000 0.638 125 A CB -0.705 18.342 19.000 0.078 0.000 0.812 125 A HN 0.530 nan 8.150 nan 0.000 0.446 126 E N 0.493 120.658 120.200 -0.058 0.000 2.485 126 E HA -0.005 4.346 4.350 0.001 0.000 0.194 126 E C -0.061 176.483 176.600 -0.093 0.000 1.098 126 E CA -0.155 56.210 56.400 -0.059 0.000 0.878 126 E CB 0.075 29.757 29.700 -0.030 0.000 0.939 126 E HN 0.557 nan 8.360 nan 0.000 0.503 127 Q N 0.519 120.219 119.800 -0.167 0.000 2.354 127 Q HA 0.169 4.509 4.340 0.001 0.000 0.244 127 Q C -0.191 175.718 176.000 -0.152 0.000 0.969 127 Q CA 0.170 55.862 55.803 -0.185 0.000 0.885 127 Q CB 1.750 30.297 28.738 -0.319 0.000 1.241 127 Q HN -0.041 nan 8.270 nan 0.000 0.461 128 S N 0.892 116.524 115.700 -0.113 0.000 2.664 128 S HA 0.200 4.671 4.470 0.001 0.000 0.262 128 S C -0.697 173.859 174.600 -0.074 0.000 1.229 128 S CA -0.706 57.443 58.200 -0.084 0.000 1.151 128 S CB 0.147 63.313 63.200 -0.057 0.000 1.054 128 S HN 0.546 nan 8.310 nan 0.000 0.483 129 T N 2.100 116.606 114.554 -0.080 0.000 2.750 129 T HA 0.464 4.815 4.350 0.001 0.000 0.286 129 T C 0.068 174.743 174.700 -0.042 0.000 0.911 129 T CA -0.368 61.696 62.100 -0.060 0.000 1.130 129 T CB 0.569 69.401 68.868 -0.060 0.000 0.873 129 T HN 0.417 nan 8.240 nan 0.000 0.536 130 S N 2.000 117.680 115.700 -0.033 0.000 2.619 130 S HA 0.639 5.110 4.470 0.001 0.000 0.280 130 S C -0.734 173.855 174.600 -0.019 0.000 1.150 130 S CA -0.689 57.496 58.200 -0.025 0.000 0.978 130 S CB 1.053 64.240 63.200 -0.022 0.000 1.041 130 S HN 1.137 nan 8.310 nan 0.000 0.485 131 A N 4.163 126.973 122.820 -0.017 0.000 2.644 131 A HA 0.618 4.938 4.320 0.001 0.000 0.343 131 A C -0.310 177.267 177.584 -0.011 0.000 1.324 131 A CA -0.480 51.549 52.037 -0.014 0.000 0.846 131 A CB 0.203 19.192 19.000 -0.017 0.000 1.128 131 A HN 0.764 nan 8.150 nan 0.000 0.484 132 E N 2.572 122.769 120.200 -0.004 0.000 2.187 132 E HA 0.391 4.741 4.350 0.001 0.000 0.268 132 E C -0.879 175.728 176.600 0.011 0.000 0.896 132 E CA -0.680 55.720 56.400 -0.000 0.000 0.766 132 E CB 1.331 31.032 29.700 0.002 0.000 1.142 132 E HN 0.599 nan 8.360 nan 0.000 0.408 133 I N 5.821 126.395 120.570 0.007 0.000 2.416 133 I HA 0.114 4.285 4.170 0.001 0.000 0.288 133 I C -1.001 175.140 176.117 0.040 0.000 1.051 133 I CA -0.311 61.000 61.300 0.019 0.000 1.375 133 I CB 0.695 38.691 38.000 -0.008 0.000 1.407 133 I HN 0.556 nan 8.210 nan 0.000 0.516 134 L N 8.620 129.888 121.223 0.075 0.000 2.255 134 L HA 0.320 4.661 4.340 0.001 0.000 0.289 134 L C 0.152 177.057 176.870 0.058 0.000 1.046 134 L CA -0.034 54.857 54.840 0.085 0.000 0.816 134 L CB 0.689 42.833 42.059 0.142 0.000 1.197 134 L HN 0.617 nan 8.230 nan 0.000 0.427 135 E N 2.799 123.018 120.200 0.031 0.000 2.217 135 E HA 0.115 4.465 4.350 0.001 0.000 0.279 135 E C 0.373 176.955 176.600 -0.029 0.000 1.068 135 E CA 0.378 56.783 56.400 0.008 0.000 0.882 135 E CB 0.763 30.473 29.700 0.017 0.000 1.039 135 E HN 0.861 nan 8.360 nan 0.000 0.418 136 T N 1.247 115.749 114.554 -0.087 0.000 3.207 136 T HA 0.394 4.744 4.350 0.001 0.000 0.229 136 T C 1.248 175.899 174.700 -0.082 0.000 0.999 136 T CA 0.689 62.699 62.100 -0.149 0.000 1.386 136 T CB 0.219 68.881 68.868 -0.343 0.000 1.130 136 T HN 0.575 nan 8.240 nan 0.000 0.435 137 G N 0.841 109.602 108.800 -0.066 0.000 3.859 137 G HA2 0.110 4.071 3.960 0.001 0.000 0.198 137 G HA3 0.110 4.071 3.960 0.001 0.000 0.198 137 G C -0.230 174.671 174.900 0.001 0.000 0.972 137 G CA -0.326 44.763 45.100 -0.019 0.000 0.882 137 G HN 0.549 nan 8.290 nan 0.000 0.364 138 I N 2.840 123.423 120.570 0.021 0.000 2.683 138 I HA 0.193 4.363 4.170 0.001 0.000 0.286 138 I C 1.548 177.678 176.117 0.022 0.000 1.175 138 I CA 0.416 61.764 61.300 0.079 0.000 1.429 138 I CB 1.032 39.138 38.000 0.176 0.000 1.371 138 I HN 0.147 nan 8.210 nan 0.000 0.569 139 K N 4.248 124.639 120.400 -0.016 0.000 2.031 139 K HA -0.089 4.231 4.320 0.001 0.000 0.205 139 K C 1.811 178.377 176.600 -0.056 0.000 1.049 139 K CA 1.002 57.254 56.287 -0.059 0.000 0.939 139 K CB -0.194 32.236 32.500 -0.117 0.000 0.717 139 K HN 0.552 nan 8.250 nan 0.000 0.438 140 V N 1.177 121.085 119.914 -0.010 0.000 2.867 140 V HA -0.176 3.944 4.120 0.001 0.000 0.260 140 V C 1.602 177.718 176.094 0.037 0.000 1.099 140 V CA 1.445 63.749 62.300 0.005 0.000 1.122 140 V CB -0.001 31.851 31.823 0.048 0.000 0.708 140 V HN 0.107 nan 8.190 nan 0.000 0.490 141 V N -0.940 119.020 119.914 0.076 0.000 2.721 141 V HA 0.036 4.157 4.120 0.001 0.000 0.236 141 V C 2.251 178.400 176.094 0.093 0.000 1.116 141 V CA 1.228 63.604 62.300 0.127 0.000 1.148 141 V CB -0.675 31.269 31.823 0.203 0.000 0.886 141 V HN 0.492 nan 8.190 nan 0.000 0.490 142 D N 0.499 120.924 120.400 0.042 0.000 2.170 142 D HA -0.219 4.422 4.640 0.001 0.000 0.193 142 D C 1.876 178.232 176.300 0.094 0.000 1.004 142 D CA 1.949 55.975 54.000 0.044 0.000 0.860 142 D CB -0.048 40.759 40.800 0.013 0.000 0.931 142 D HN 0.308 nan 8.370 nan 0.000 0.448 143 L N -0.250 120.992 121.223 0.032 0.000 2.056 143 L HA 0.075 4.415 4.340 0.001 0.000 0.202 143 L C 2.265 179.184 176.870 0.082 0.000 1.086 143 L CA 1.310 56.170 54.840 0.034 0.000 0.758 143 L CB -0.754 41.157 42.059 -0.247 0.000 0.912 143 L HN 0.087 nan 8.230 nan 0.000 0.446 144 L N -0.036 121.175 121.223 -0.019 0.000 2.109 144 L HA 0.073 4.414 4.340 0.001 0.000 0.207 144 L C 0.849 177.745 176.870 0.045 0.000 1.086 144 L CA 0.772 55.605 54.840 -0.012 0.000 0.760 144 L CB -0.607 41.425 42.059 -0.045 0.000 0.910 144 L HN 0.402 nan 8.230 nan 0.000 0.437 145 A N 0.033 122.903 122.820 0.083 0.000 2.702 145 A HA 0.561 4.881 4.320 0.001 0.000 0.305 145 A C -2.629 175.067 177.584 0.185 0.000 1.213 145 A CA -1.145 50.962 52.037 0.117 0.000 0.745 145 A CB 0.265 19.338 19.000 0.122 0.000 1.161 145 A HN -0.147 nan 8.150 nan 0.000 0.445 146 P HA 0.280 nan 4.420 nan 0.000 0.276 146 P C -0.642 176.819 177.300 0.267 0.000 1.230 146 P CA 0.088 63.298 63.100 0.183 0.000 0.776 146 P CB 0.255 31.995 31.700 0.068 0.000 0.888 147 Y N 1.354 121.672 120.300 0.029 0.000 2.457 147 Y HA 0.343 4.893 4.550 0.001 0.000 0.341 147 Y C 1.136 177.040 175.900 0.007 0.000 1.240 147 Y CA -0.515 57.597 58.100 0.020 0.000 1.437 147 Y CB 0.021 38.494 38.460 0.022 0.000 1.328 147 Y HN 0.350 nan 8.280 nan 0.000 0.588 148 A N 4.010 126.888 122.820 0.096 0.000 2.273 148 A HA 0.467 4.788 4.320 0.001 0.000 0.315 148 A C 0.004 177.615 177.584 0.046 0.000 1.256 148 A CA -0.981 51.085 52.037 0.049 0.000 0.851 148 A CB 0.291 19.293 19.000 0.004 0.000 1.172 148 A HN 0.796 nan 8.150 nan 0.000 0.508 149 R N 2.243 122.778 120.500 0.058 0.000 2.446 149 R HA 0.349 4.690 4.340 0.001 0.000 0.325 149 R C 1.192 177.512 176.300 0.033 0.000 0.997 149 R CA 1.611 57.747 56.100 0.060 0.000 1.010 149 R CB -0.169 30.167 30.300 0.061 0.000 0.946 149 R HN 1.689 nan 8.270 nan 0.000 0.422 150 G N 2.455 111.270 108.800 0.024 0.000 2.194 150 G HA2 -0.234 3.727 3.960 0.001 0.000 0.236 150 G HA3 -0.234 3.727 3.960 0.001 0.000 0.236 150 G C 0.266 175.155 174.900 -0.018 0.000 0.987 150 G CA -0.193 44.909 45.100 0.004 0.000 0.635 150 G HN 0.923 nan 8.290 nan 0.000 0.520 151 G N -0.502 108.284 108.800 -0.024 0.000 2.531 151 G HA2 0.589 4.550 3.960 0.001 0.000 0.313 151 G HA3 0.589 4.550 3.960 0.001 0.000 0.313 151 G C -0.274 174.582 174.900 -0.074 0.000 1.238 151 G CA -0.659 44.416 45.100 -0.041 0.000 0.994 151 G HN 0.323 nan 8.290 nan 0.000 0.493 152 K N 0.476 120.828 120.400 -0.080 0.000 2.357 152 K HA 0.327 4.648 4.320 0.001 0.000 0.251 152 K C -0.698 175.808 176.600 -0.157 0.000 1.069 152 K CA -0.282 55.940 56.287 -0.110 0.000 0.994 152 K CB 1.066 33.525 32.500 -0.068 0.000 1.411 152 K HN 0.216 nan 8.250 nan 0.000 0.450 153 I N 1.018 121.446 120.570 -0.237 0.000 2.713 153 I HA 0.442 4.612 4.170 0.001 0.000 0.300 153 I C 0.797 176.726 176.117 -0.313 0.000 1.009 153 I CA -0.195 60.887 61.300 -0.364 0.000 1.305 153 I CB 1.449 39.048 38.000 -0.668 0.000 1.430 153 I HN 0.557 nan 8.210 nan 0.000 0.546 154 G N 4.604 113.206 108.800 -0.330 0.000 2.761 154 G HA2 0.599 4.560 3.960 0.001 0.000 0.296 154 G HA3 0.599 4.560 3.960 0.001 0.000 0.296 154 G C -1.475 173.173 174.900 -0.420 0.000 1.416 154 G CA -0.823 44.046 45.100 -0.384 0.000 1.105 154 G HN 0.722 nan 8.290 nan 0.000 0.565 155 L N -0.150 120.848 121.223 -0.374 0.000 2.307 155 L HA 0.922 5.263 4.340 0.001 0.000 0.284 155 L C -0.976 175.627 176.870 -0.445 0.000 1.023 155 L CA -1.023 53.655 54.840 -0.270 0.000 0.810 155 L CB 1.134 43.141 42.059 -0.087 0.000 1.231 155 L HN 0.288 nan 8.230 nan 0.000 0.423 156 F N 1.273 121.112 119.950 -0.184 0.000 2.461 156 F HA 0.969 5.497 4.527 0.001 0.000 0.332 156 F C 0.980 176.681 175.800 -0.164 0.000 1.073 156 F CA -0.068 57.822 58.000 -0.183 0.000 1.017 156 F CB 1.929 40.803 39.000 -0.211 0.000 1.301 156 F HN 0.879 nan 8.300 nan 0.000 0.492 157 G N -0.513 108.292 108.800 0.008 0.000 2.312 157 G HA2 0.431 4.392 3.960 0.001 0.000 0.347 157 G HA3 0.431 4.392 3.960 0.001 0.000 0.347 157 G C -0.760 173.912 174.900 -0.379 0.000 1.564 157 G CA -0.546 44.474 45.100 -0.134 0.000 0.981 157 G HN 0.975 nan 8.290 nan 0.000 0.678 158 G N -0.442 108.094 108.800 -0.440 0.000 2.504 158 G HA2 0.797 4.758 3.960 0.001 0.000 0.257 158 G HA3 0.797 4.758 3.960 0.001 0.000 0.257 158 G C 0.717 175.348 174.900 -0.448 0.000 1.451 158 G CA 0.574 45.196 45.100 -0.797 0.000 1.059 158 G HN 1.969 nan 8.290 nan 0.000 0.550 159 A N -2.149 120.611 122.820 -0.099 0.000 2.354 159 A HA 0.579 4.899 4.320 0.001 0.000 0.269 159 A C 1.251 178.897 177.584 0.103 0.000 1.109 159 A CA 0.886 53.065 52.037 0.236 0.000 0.800 159 A CB 0.173 19.403 19.000 0.383 0.000 1.045 159 A HN 2.431 nan 8.150 nan 0.000 0.489 160 G N 0.199 109.066 108.800 0.111 0.000 2.194 160 G HA2 -0.198 3.762 3.960 0.001 0.000 0.236 160 G HA3 -0.198 3.762 3.960 0.001 0.000 0.236 160 G C 0.899 175.826 174.900 0.046 0.000 0.987 160 G CA 0.803 45.953 45.100 0.083 0.000 0.635 160 G HN 2.080 nan 8.290 nan 0.000 0.520 161 V N -1.291 118.632 119.914 0.014 0.000 3.306 161 V HA 0.541 4.662 4.120 0.001 0.000 0.264 161 V C 1.729 177.813 176.094 -0.016 0.000 1.149 161 V CA 1.152 63.434 62.300 -0.030 0.000 1.143 161 V CB -0.380 31.397 31.823 -0.076 0.000 0.767 161 V HN 2.306 nan 8.190 nan 0.000 0.476 162 G N 1.152 109.969 108.800 0.028 0.000 2.546 162 G HA2 -0.212 3.748 3.960 0.001 0.000 0.285 162 G HA3 -0.212 3.748 3.960 0.001 0.000 0.285 162 G C 0.300 175.240 174.900 0.066 0.000 1.105 162 G CA 0.521 45.645 45.100 0.040 0.000 1.189 162 G HN 0.520 nan 8.290 nan 0.000 0.534 163 K N -0.623 119.831 120.400 0.089 0.000 2.099 163 K HA 0.015 4.335 4.320 0.001 0.000 0.203 163 K C 2.560 179.275 176.600 0.192 0.000 1.047 163 K CA 1.416 57.778 56.287 0.125 0.000 0.963 163 K CB -0.059 32.503 32.500 0.103 0.000 0.759 163 K HN 0.353 nan 8.250 nan 0.000 0.451 164 T N 1.493 116.148 114.554 0.169 0.000 2.881 164 T HA -0.068 4.282 4.350 0.001 0.000 0.270 164 T C 1.903 176.686 174.700 0.139 0.000 1.068 164 T CA 0.961 63.165 62.100 0.173 0.000 1.131 164 T CB -0.038 68.933 68.868 0.171 0.000 0.871 164 T HN -0.058 nan 8.240 nan 0.000 0.479 165 V N 0.330 120.314 119.914 0.117 0.000 3.129 165 V HA 0.067 4.187 4.120 0.001 0.000 0.259 165 V C 1.782 177.891 176.094 0.026 0.000 1.116 165 V CA 0.717 63.053 62.300 0.060 0.000 1.127 165 V CB -0.708 31.106 31.823 -0.016 0.000 0.742 165 V HN 0.357 nan 8.190 nan 0.000 0.474 166 F N 1.892 121.800 119.950 -0.070 0.000 2.118 166 F HA -0.035 4.493 4.527 0.001 0.000 0.293 166 F C 2.153 177.908 175.800 -0.075 0.000 1.102 166 F CA 1.835 59.768 58.000 -0.111 0.000 1.247 166 F CB -0.164 38.813 39.000 -0.039 0.000 1.017 166 F HN 0.190 nan 8.300 nan 0.000 0.475 167 I N -1.288 119.344 120.570 0.104 0.000 2.700 167 I HA -0.216 3.954 4.170 0.001 0.000 0.261 167 I C 1.799 177.874 176.117 -0.070 0.000 1.219 167 I CA 1.246 62.586 61.300 0.066 0.000 1.463 167 I CB -0.827 37.314 38.000 0.234 0.000 1.092 167 I HN 0.310 nan 8.210 nan 0.000 0.452 168 Q N 1.086 120.831 119.800 -0.093 0.000 2.172 168 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 168 Q C 2.050 177.937 176.000 -0.189 0.000 0.964 168 Q CA 1.554 57.279 55.803 -0.130 0.000 0.855 168 Q CB 0.040 28.735 28.738 -0.072 0.000 0.918 168 Q HN 0.578 nan 8.270 nan 0.000 0.444 169 E N 0.883 120.909 120.200 -0.290 0.000 2.107 169 E HA -0.105 4.246 4.350 0.001 0.000 0.191 169 E C 1.747 178.187 176.600 -0.268 0.000 0.982 169 E CA 0.689 56.887 56.400 -0.338 0.000 0.809 169 E CB -0.101 29.206 29.700 -0.655 0.000 0.756 169 E HN 0.259 nan 8.360 nan 0.000 0.459 170 L N 0.231 121.284 121.223 -0.283 0.000 2.046 170 L HA -0.161 4.179 4.340 0.001 0.000 0.208 170 L C 2.433 179.271 176.870 -0.053 0.000 1.077 170 L CA 1.129 55.886 54.840 -0.139 0.000 0.747 170 L CB -0.455 41.605 42.059 0.002 0.000 0.896 170 L HN 0.224 nan 8.230 nan 0.000 0.432 171 I N -0.142 120.337 120.570 -0.152 0.000 2.226 171 I HA -0.290 3.881 4.170 0.001 0.000 0.245 171 I C 2.348 178.402 176.117 -0.105 0.000 1.100 171 I CA 1.428 62.605 61.300 -0.206 0.000 1.374 171 I CB -0.447 37.336 38.000 -0.361 0.000 1.057 171 I HN 0.339 nan 8.210 nan 0.000 0.413 172 N N 1.365 120.002 118.700 -0.105 0.000 2.084 172 N HA -0.182 4.558 4.740 0.001 0.000 0.190 172 N C 1.537 177.024 175.510 -0.037 0.000 1.030 172 N CA 1.800 54.809 53.050 -0.067 0.000 0.849 172 N CB -0.091 38.357 38.487 -0.064 0.000 1.012 172 N HN 0.231 nan 8.380 nan 0.000 0.423 173 N N -0.092 118.585 118.700 -0.039 0.000 2.148 173 N HA 0.040 4.780 4.740 0.001 0.000 0.186 173 N C 1.738 177.252 175.510 0.008 0.000 1.031 173 N CA 1.270 54.308 53.050 -0.019 0.000 0.848 173 N CB -0.238 38.228 38.487 -0.035 0.000 1.005 173 N HN 0.373 nan 8.380 nan 0.000 0.427 174 I N 0.446 121.032 120.570 0.027 0.000 2.429 174 I HA 0.046 4.217 4.170 0.001 0.000 0.247 174 I C 2.254 178.448 176.117 0.129 0.000 1.099 174 I CA 0.612 61.962 61.300 0.083 0.000 1.422 174 I CB -0.446 37.620 38.000 0.110 0.000 1.112 174 I HN -0.005 nan 8.210 nan 0.000 0.430 175 A N 1.416 124.307 122.820 0.118 0.000 1.940 175 A HA -0.220 4.100 4.320 0.001 0.000 0.219 175 A C 2.335 179.975 177.584 0.093 0.000 1.176 175 A CA 1.777 53.886 52.037 0.119 0.000 0.631 175 A CB -0.482 18.554 19.000 0.060 0.000 0.814 175 A HN 0.339 nan 8.150 nan 0.000 0.446 176 K N -0.744 119.685 120.400 0.048 0.000 2.155 176 K HA 0.075 4.395 4.320 0.001 0.000 0.203 176 K C 2.170 178.791 176.600 0.035 0.000 1.052 176 K CA 0.887 57.191 56.287 0.027 0.000 0.948 176 K CB -0.190 32.312 32.500 0.002 0.000 0.728 176 K HN 0.439 nan 8.250 nan 0.000 0.448 177 A N 0.847 123.696 122.820 0.049 0.000 2.067 177 A HA -0.086 4.234 4.320 0.001 0.000 0.217 177 A C 0.787 178.397 177.584 0.044 0.000 1.156 177 A CA 0.404 52.462 52.037 0.034 0.000 0.683 177 A CB -0.419 18.598 19.000 0.029 0.000 0.808 177 A HN 0.260 nan 8.150 nan 0.000 0.455 178 H N 0.487 119.557 119.070 -0.001 0.000 2.886 178 H HA 0.239 4.796 4.556 0.001 0.000 0.329 178 H C 0.443 175.748 175.328 -0.038 0.000 1.044 178 H CA 0.853 56.898 56.048 -0.004 0.000 1.456 178 H CB 0.791 30.570 29.762 0.027 0.000 1.464 178 H HN 0.125 nan 8.280 nan 0.000 0.573 179 G N 3.353 111.995 108.800 -0.265 0.000 3.714 179 G HA2 0.456 4.416 3.960 0.001 0.000 0.276 179 G HA3 0.456 4.416 3.960 0.001 0.000 0.276 179 G C 0.353 175.160 174.900 -0.154 0.000 1.058 179 G CA 0.360 45.356 45.100 -0.173 0.000 1.700 179 G HN 0.844 nan 8.290 nan 0.000 0.605 180 G N 0.066 108.840 108.800 -0.044 0.000 2.364 180 G HA2 0.439 4.400 3.960 0.001 0.000 0.286 180 G HA3 0.439 4.400 3.960 0.001 0.000 0.286 180 G C -1.270 173.487 174.900 -0.238 0.000 1.241 180 G CA -0.971 44.028 45.100 -0.169 0.000 0.887 180 G HN 0.108 nan 8.290 nan 0.000 0.484 181 F N 1.505 121.452 119.950 -0.006 0.000 2.371 181 F HA 0.645 5.173 4.527 0.001 0.000 0.329 181 F C 1.031 176.808 175.800 -0.038 0.000 1.107 181 F CA -0.173 57.751 58.000 -0.127 0.000 1.137 181 F CB 2.010 40.749 39.000 -0.434 0.000 1.214 181 F HN 0.473 nan 8.300 nan 0.000 0.536 182 S N 0.594 116.410 115.700 0.195 0.000 2.538 182 S HA 0.846 5.316 4.470 0.001 0.000 0.288 182 S C -1.344 173.403 174.600 0.246 0.000 1.108 182 S CA -0.817 57.501 58.200 0.196 0.000 0.971 182 S CB 1.608 64.930 63.200 0.204 0.000 1.041 182 S HN 0.369 nan 8.310 nan 0.000 0.483 183 V N 3.369 123.448 119.914 0.275 0.000 2.483 183 V HA 0.544 4.664 4.120 0.001 0.000 0.297 183 V C -1.261 175.010 176.094 0.295 0.000 1.027 183 V CA -0.604 61.853 62.300 0.262 0.000 0.855 183 V CB 1.350 33.301 31.823 0.212 0.000 0.995 183 V HN 0.922 nan 8.190 nan 0.000 0.424 184 F N 3.551 123.571 119.950 0.117 0.000 2.436 184 F HA 0.701 5.228 4.527 0.001 0.000 0.340 184 F C 0.296 176.038 175.800 -0.097 0.000 1.113 184 F CA 0.051 58.080 58.000 0.049 0.000 1.022 184 F CB 1.816 40.803 39.000 -0.021 0.000 1.128 184 F HN 0.442 nan 8.300 nan 0.000 0.466 185 T N 4.770 118.963 114.554 -0.602 0.000 2.892 185 T HA 0.434 4.784 4.350 0.001 0.000 0.311 185 T C -0.052 174.252 174.700 -0.660 0.000 1.033 185 T CA -0.658 61.163 62.100 -0.466 0.000 0.991 185 T CB 1.039 69.735 68.868 -0.287 0.000 0.981 185 T HN 0.866 nan 8.240 nan 0.000 0.457 186 G N 2.242 110.678 108.800 -0.606 0.000 2.393 186 G HA2 0.526 4.486 3.960 0.001 0.000 0.311 186 G HA3 0.526 4.486 3.960 0.001 0.000 0.311 186 G C -0.435 174.375 174.900 -0.151 0.000 1.067 186 G CA -0.343 44.525 45.100 -0.386 0.000 1.000 186 G HN 0.643 nan 8.290 nan 0.000 0.422 187 V N 2.571 122.430 119.914 -0.091 0.000 2.370 187 V HA 0.595 4.716 4.120 0.001 0.000 0.283 187 V C 1.238 177.343 176.094 0.018 0.000 1.023 187 V CA 0.335 62.622 62.300 -0.022 0.000 0.857 187 V CB 1.040 32.850 31.823 -0.021 0.000 0.985 187 V HN 1.272 nan 8.190 nan 0.000 0.443 188 G N 3.325 112.144 108.800 0.031 0.000 2.361 188 G HA2 -0.206 3.754 3.960 0.001 0.000 0.294 188 G HA3 -0.206 3.754 3.960 0.001 0.000 0.294 188 G C 0.204 175.125 174.900 0.034 0.000 1.004 188 G CA 0.544 45.655 45.100 0.018 0.000 0.870 188 G HN 0.627 nan 8.290 nan 0.000 0.510 189 E N -0.749 119.500 120.200 0.082 0.000 2.405 189 E HA 0.398 4.748 4.350 0.001 0.000 0.249 189 E C 0.875 177.547 176.600 0.120 0.000 1.028 189 E CA -1.028 55.434 56.400 0.104 0.000 0.897 189 E CB 0.685 30.473 29.700 0.147 0.000 1.262 189 E HN 0.383 nan 8.360 nan 0.000 0.442 190 R N 0.312 120.885 120.500 0.121 0.000 2.484 190 R HA 0.070 4.410 4.340 0.001 0.000 0.293 190 R C 1.116 177.489 176.300 0.123 0.000 1.023 190 R CA 0.204 56.368 56.100 0.106 0.000 1.037 190 R CB 0.107 30.468 30.300 0.101 0.000 0.951 190 R HN 0.446 nan 8.270 nan 0.000 0.418 191 T N 3.063 117.668 114.554 0.084 0.000 2.857 191 T HA -0.156 4.194 4.350 0.001 0.000 0.266 191 T C 1.784 176.493 174.700 0.015 0.000 1.048 191 T CA 1.512 63.644 62.100 0.053 0.000 1.139 191 T CB -0.071 68.808 68.868 0.018 0.000 0.874 191 T HN 0.639 nan 8.240 nan 0.000 0.455 192 R N 1.859 122.376 120.500 0.028 0.000 2.075 192 R HA 0.021 4.362 4.340 0.001 0.000 0.232 192 R C 2.019 178.338 176.300 0.031 0.000 1.126 192 R CA 1.537 57.648 56.100 0.017 0.000 0.963 192 R CB -0.398 29.917 30.300 0.026 0.000 0.858 192 R HN 0.342 nan 8.270 nan 0.000 0.435 193 E N 0.335 120.576 120.200 0.068 0.000 2.208 193 E HA -0.048 4.303 4.350 0.001 0.000 0.193 193 E C 2.026 178.686 176.600 0.101 0.000 0.988 193 E CA 0.855 57.309 56.400 0.089 0.000 0.828 193 E CB -0.010 29.764 29.700 0.123 0.000 0.763 193 E HN 0.681 nan 8.360 nan 0.000 0.478 194 G N 1.408 110.285 108.800 0.129 0.000 2.422 194 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 194 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 194 G C 1.444 176.279 174.900 -0.109 0.000 1.140 194 G CA 0.830 46.031 45.100 0.169 0.000 0.775 194 G HN 0.184 nan 8.290 nan 0.000 0.545 195 N N 0.749 119.386 118.700 -0.106 0.000 2.270 195 N HA -0.058 4.683 4.740 0.001 0.000 0.181 195 N C 1.489 176.995 175.510 -0.007 0.000 1.016 195 N CA 1.225 54.220 53.050 -0.091 0.000 0.870 195 N CB -0.140 38.304 38.487 -0.071 0.000 0.979 195 N HN 0.075 nan 8.380 nan 0.000 0.431 196 D N -0.257 120.144 120.400 0.001 0.000 2.219 196 D HA -0.087 4.553 4.640 0.001 0.000 0.205 196 D C 1.725 178.017 176.300 -0.013 0.000 0.970 196 D CA 0.315 54.317 54.000 0.003 0.000 0.851 196 D CB -0.124 40.686 40.800 0.017 0.000 0.943 196 D HN 0.260 nan 8.370 nan 0.000 0.488 197 L N -0.518 120.696 121.223 -0.016 0.000 2.072 197 L HA -0.125 4.216 4.340 0.001 0.000 0.205 197 L C 2.078 178.926 176.870 -0.036 0.000 1.079 197 L CA 1.348 56.147 54.840 -0.068 0.000 0.752 197 L CB -0.517 41.456 42.059 -0.145 0.000 0.906 197 L HN 0.011 nan 8.230 nan 0.000 0.436 198 Y N 0.188 120.412 120.300 -0.127 0.000 2.242 198 Y HA -0.218 4.333 4.550 0.001 0.000 0.291 198 Y C 2.819 178.667 175.900 -0.085 0.000 1.137 198 Y CA 1.882 59.916 58.100 -0.109 0.000 1.181 198 Y CB -0.189 38.185 38.460 -0.143 0.000 0.989 198 Y HN 0.165 nan 8.280 nan 0.000 0.527 199 R N 0.016 120.480 120.500 -0.061 0.000 2.115 199 R HA -0.129 4.211 4.340 0.001 0.000 0.230 199 R C 1.954 178.172 176.300 -0.137 0.000 1.111 199 R CA 1.460 57.491 56.100 -0.115 0.000 0.976 199 R CB -0.032 30.244 30.300 -0.041 0.000 0.870 199 R HN 0.315 nan 8.270 nan 0.000 0.445 200 E N 0.532 120.666 120.200 -0.111 0.000 2.021 200 E HA -0.127 4.223 4.350 0.001 0.000 0.189 200 E C 2.027 178.550 176.600 -0.127 0.000 0.980 200 E CA 1.286 57.624 56.400 -0.102 0.000 0.803 200 E CB -0.214 29.436 29.700 -0.083 0.000 0.766 200 E HN 0.383 nan 8.360 nan 0.000 0.449 201 M N 0.717 120.230 119.600 -0.145 0.000 2.346 201 M HA -0.171 4.310 4.480 0.001 0.000 0.263 201 M C 2.027 178.233 176.300 -0.157 0.000 1.064 201 M CA 1.281 56.498 55.300 -0.138 0.000 1.083 201 M CB -0.229 32.297 32.600 -0.124 0.000 1.399 201 M HN -0.036 nan 8.290 nan 0.000 0.435 202 K N 0.433 120.695 120.400 -0.231 0.000 2.062 202 K HA -0.097 4.223 4.320 0.001 0.000 0.205 202 K C 1.608 178.120 176.600 -0.145 0.000 1.051 202 K CA 1.112 57.262 56.287 -0.230 0.000 0.941 202 K CB -0.052 32.238 32.500 -0.349 0.000 0.719 202 K HN 0.435 nan 8.250 nan 0.000 0.440 203 E N 0.084 120.207 120.200 -0.129 0.000 2.427 203 E HA -0.047 4.303 4.350 0.001 0.000 0.196 203 E C 1.348 177.905 176.600 -0.072 0.000 1.028 203 E CA 0.741 57.087 56.400 -0.089 0.000 0.864 203 E CB 0.197 29.850 29.700 -0.078 0.000 0.813 203 E HN 0.239 nan 8.360 nan 0.000 0.514 204 T N -0.614 113.893 114.554 -0.079 0.000 2.978 204 T HA 0.042 4.392 4.350 0.001 0.000 0.262 204 T C 1.467 176.135 174.700 -0.053 0.000 1.063 204 T CA 0.959 63.021 62.100 -0.063 0.000 1.140 204 T CB 0.234 69.061 68.868 -0.069 0.000 0.886 204 T HN 0.425 nan 8.240 nan 0.000 0.470 205 G N 0.368 109.133 108.800 -0.059 0.000 2.148 205 G HA2 -0.236 3.725 3.960 0.001 0.000 0.203 205 G HA3 -0.236 3.725 3.960 0.001 0.000 0.203 205 G C 0.862 175.738 174.900 -0.040 0.000 0.993 205 G CA 0.147 45.219 45.100 -0.046 0.000 0.661 205 G HN 0.434 nan 8.290 nan 0.000 0.518 206 V N 0.447 120.333 119.914 -0.048 0.000 2.992 206 V HA 0.333 4.453 4.120 0.001 0.000 0.250 206 V C 1.210 177.289 176.094 -0.025 0.000 1.090 206 V CA 0.780 63.060 62.300 -0.033 0.000 1.101 206 V CB 0.079 31.879 31.823 -0.039 0.000 0.743 206 V HN 0.389 nan 8.190 nan 0.000 0.468 207 I N 2.086 122.627 120.570 -0.049 0.000 2.382 207 I HA 0.444 4.615 4.170 0.001 0.000 0.286 207 I C -0.819 175.268 176.117 -0.049 0.000 1.002 207 I CA 0.024 61.300 61.300 -0.041 0.000 1.135 207 I CB 1.274 39.224 38.000 -0.084 0.000 1.288 207 I HN 0.180 nan 8.210 nan 0.000 0.448 208 N N 6.411 125.101 118.700 -0.016 0.000 2.399 208 N HA 0.376 5.117 4.740 0.001 0.000 0.284 208 N C 0.613 176.126 175.510 0.005 0.000 1.025 208 N CA -0.463 52.578 53.050 -0.015 0.000 0.885 208 N CB 2.144 40.625 38.487 -0.010 0.000 1.339 208 N HN 0.451 nan 8.380 nan 0.000 0.487 209 L N 2.103 123.327 121.223 0.002 0.000 2.201 209 L HA -0.002 4.338 4.340 0.001 0.000 0.212 209 L C 1.446 178.328 176.870 0.021 0.000 1.105 209 L CA 1.173 56.026 54.840 0.022 0.000 0.775 209 L CB 0.061 42.132 42.059 0.020 0.000 0.913 209 L HN 0.567 nan 8.230 nan 0.000 0.440 210 E N -0.704 119.503 120.200 0.012 0.000 2.399 210 E HA 0.123 4.473 4.350 0.001 0.000 0.205 210 E C 1.350 177.958 176.600 0.013 0.000 0.906 210 E CA 0.279 56.686 56.400 0.013 0.000 0.998 210 E CB 0.476 30.181 29.700 0.007 0.000 1.002 210 E HN 0.428 nan 8.360 nan 0.000 0.501 211 G N 0.787 109.593 108.800 0.010 0.000 2.882 211 G HA2 0.132 4.092 3.960 0.001 0.000 0.164 211 G HA3 0.132 4.092 3.960 0.001 0.000 0.164 211 G C -0.094 174.816 174.900 0.017 0.000 1.429 211 G CA -0.440 44.666 45.100 0.010 0.000 1.059 211 G HN -0.115 nan 8.290 nan 0.000 0.581 212 E N 0.410 120.619 120.200 0.014 0.000 2.289 212 E HA 0.352 4.703 4.350 0.001 0.000 0.278 212 E C -0.591 176.025 176.600 0.026 0.000 1.032 212 E CA 0.094 56.507 56.400 0.022 0.000 0.854 212 E CB 1.372 31.079 29.700 0.011 0.000 1.046 212 E HN 0.165 nan 8.360 nan 0.000 0.409 213 S N 3.152 118.881 115.700 0.047 0.000 2.498 213 S HA 0.174 4.644 4.470 0.001 0.000 0.324 213 S C 0.931 175.576 174.600 0.075 0.000 1.071 213 S CA -0.643 57.592 58.200 0.058 0.000 1.113 213 S CB 1.645 64.890 63.200 0.075 0.000 0.976 213 S HN 0.444 nan 8.310 nan 0.000 0.462 214 K N 2.652 123.086 120.400 0.057 0.000 2.186 214 K HA 0.187 4.508 4.320 0.001 0.000 0.202 214 K C 0.445 177.108 176.600 0.106 0.000 1.052 214 K CA 0.560 56.882 56.287 0.059 0.000 0.965 214 K CB 0.315 32.825 32.500 0.017 0.000 0.746 214 K HN 0.464 nan 8.250 nan 0.000 0.457 215 V N 0.614 120.590 119.914 0.102 0.000 2.628 215 V HA 0.673 4.793 4.120 0.001 0.000 0.306 215 V C -1.246 174.940 176.094 0.154 0.000 1.045 215 V CA -0.756 61.624 62.300 0.133 0.000 0.905 215 V CB 1.580 33.470 31.823 0.112 0.000 0.997 215 V HN 0.252 nan 8.190 nan 0.000 0.436 216 A N 6.369 129.302 122.820 0.188 0.000 2.306 216 A HA 0.893 5.213 4.320 0.001 0.000 0.330 216 A C -1.004 176.711 177.584 0.218 0.000 1.146 216 A CA -0.700 51.456 52.037 0.198 0.000 0.827 216 A CB 0.981 20.117 19.000 0.228 0.000 1.178 216 A HN 0.889 nan 8.150 nan 0.000 0.490 217 L N 1.349 122.701 121.223 0.215 0.000 2.385 217 L HA 0.612 4.953 4.340 0.001 0.000 0.273 217 L C -1.215 175.791 176.870 0.227 0.000 0.990 217 L CA -0.813 54.191 54.840 0.273 0.000 0.821 217 L CB 2.182 44.458 42.059 0.363 0.000 1.279 217 L HN 0.402 nan 8.230 nan 0.000 0.412 218 V N 3.356 123.362 119.914 0.153 0.000 2.488 218 V HA 0.454 4.575 4.120 0.001 0.000 0.293 218 V C -0.861 175.212 176.094 -0.035 0.000 1.027 218 V CA -0.373 61.976 62.300 0.082 0.000 0.862 218 V CB 1.598 33.424 31.823 0.005 0.000 1.008 218 V HN 0.407 nan 8.190 nan 0.000 0.428 219 F N 1.822 121.811 119.950 0.065 0.000 2.538 219 F HA 0.852 5.379 4.527 0.001 0.000 0.325 219 F C 0.841 176.660 175.800 0.032 0.000 1.066 219 F CA -0.600 57.440 58.000 0.066 0.000 0.946 219 F CB 2.574 41.605 39.000 0.052 0.000 1.199 219 F HN 0.505 nan 8.300 nan 0.000 0.473 220 G N 2.234 111.161 108.800 0.212 0.000 4.775 220 G HA2 0.148 4.109 3.960 0.001 0.000 0.222 220 G HA3 0.148 4.109 3.960 0.001 0.000 0.222 220 G C -0.860 174.107 174.900 0.112 0.000 0.974 220 G CA -0.544 44.629 45.100 0.122 0.000 0.614 220 G HN 0.295 nan 8.290 nan 0.000 0.427 221 Q N 0.555 120.448 119.800 0.156 0.000 2.614 221 Q HA 0.077 4.418 4.340 0.001 0.000 0.244 221 Q C 2.261 178.301 176.000 0.066 0.000 1.097 221 Q CA 0.041 55.922 55.803 0.130 0.000 0.986 221 Q CB 0.499 29.323 28.738 0.143 0.000 1.308 221 Q HN 0.697 nan 8.270 nan 0.000 0.546 222 M N 0.153 119.782 119.600 0.049 0.000 2.267 222 M HA -0.185 4.296 4.480 0.001 0.000 0.263 222 M C 1.143 177.449 176.300 0.011 0.000 1.063 222 M CA 2.069 57.379 55.300 0.016 0.000 1.090 222 M CB -0.660 31.943 32.600 0.006 0.000 1.392 222 M HN 0.501 nan 8.290 nan 0.000 0.422 223 N N 1.212 119.924 118.700 0.020 0.000 2.635 223 N HA -0.090 4.651 4.740 0.001 0.000 0.191 223 N C -0.275 175.240 175.510 0.008 0.000 1.155 223 N CA 0.719 53.776 53.050 0.012 0.000 0.927 223 N CB -0.333 38.161 38.487 0.013 0.000 0.976 223 N HN 0.637 nan 8.380 nan 0.000 0.448 224 E N 1.220 121.427 120.200 0.011 0.000 2.222 224 E HA 0.342 4.693 4.350 0.001 0.000 0.272 224 E C -2.293 174.306 176.600 -0.001 0.000 0.982 224 E CA -2.318 54.087 56.400 0.008 0.000 0.842 224 E CB 1.258 30.968 29.700 0.017 0.000 1.144 224 E HN 0.175 nan 8.360 nan 0.000 0.397 225 P HA -0.055 nan 4.420 nan 0.000 0.269 225 P C -2.275 175.016 177.300 -0.015 0.000 1.211 225 P CA -0.892 62.202 63.100 -0.010 0.000 0.781 225 P CB 0.052 31.748 31.700 -0.006 0.000 0.877 226 P HA -0.187 nan 4.420 nan 0.000 0.214 226 P C 1.750 179.032 177.300 -0.030 0.000 1.163 226 P CA 2.198 65.274 63.100 -0.041 0.000 0.889 226 P CB -0.640 31.030 31.700 -0.050 0.000 0.790 227 G N -0.019 108.771 108.800 -0.018 0.000 2.547 227 G HA2 -0.337 3.623 3.960 0.001 0.000 0.221 227 G HA3 -0.337 3.623 3.960 0.001 0.000 0.221 227 G C 1.642 176.548 174.900 0.009 0.000 1.140 227 G CA 1.305 46.403 45.100 -0.003 0.000 0.760 227 G HN 0.395 nan 8.290 nan 0.000 0.583 228 A N 0.272 123.097 122.820 0.008 0.000 1.898 228 A HA 0.148 4.469 4.320 0.001 0.000 0.214 228 A C 2.429 180.025 177.584 0.021 0.000 1.183 228 A CA 1.397 53.443 52.037 0.016 0.000 0.622 228 A CB -0.261 18.748 19.000 0.016 0.000 0.824 228 A HN 0.336 nan 8.150 nan 0.000 0.444 229 R N -0.508 119.998 120.500 0.010 0.000 2.189 229 R HA 0.077 4.417 4.340 0.001 0.000 0.218 229 R C 1.866 178.184 176.300 0.030 0.000 1.074 229 R CA 0.843 56.951 56.100 0.013 0.000 0.991 229 R CB -0.217 30.075 30.300 -0.014 0.000 0.883 229 R HN 0.464 nan 8.270 nan 0.000 0.457 230 A N 0.093 122.916 122.820 0.005 0.000 2.251 230 A HA 0.088 4.409 4.320 0.001 0.000 0.209 230 A C 1.482 179.142 177.584 0.128 0.000 1.187 230 A CA 0.407 52.435 52.037 -0.016 0.000 0.823 230 A CB 0.248 19.184 19.000 -0.108 0.000 0.846 230 A HN 0.033 nan 8.150 nan 0.000 0.486 231 R N -2.263 118.304 120.500 0.111 0.000 2.576 231 R HA 0.124 4.465 4.340 0.001 0.000 0.237 231 R C 1.515 177.835 176.300 0.035 0.000 0.917 231 R CA 0.749 56.904 56.100 0.091 0.000 1.002 231 R CB -0.765 29.568 30.300 0.054 0.000 1.428 231 R HN 0.284 nan 8.270 nan 0.000 0.603 232 V N 1.795 121.730 119.914 0.034 0.000 2.720 232 V HA -0.137 3.984 4.120 0.001 0.000 0.256 232 V C 2.044 178.116 176.094 -0.037 0.000 1.082 232 V CA 2.001 64.300 62.300 -0.002 0.000 1.101 232 V CB -0.303 31.526 31.823 0.010 0.000 0.693 232 V HN 0.297 nan 8.190 nan 0.000 0.479 233 A N -0.599 122.208 122.820 -0.022 0.000 1.969 233 A HA -0.049 4.271 4.320 0.001 0.000 0.218 233 A C 2.065 179.549 177.584 -0.166 0.000 1.169 233 A CA 1.624 53.589 52.037 -0.121 0.000 0.635 233 A CB -0.360 18.527 19.000 -0.189 0.000 0.810 233 A HN 0.563 nan 8.150 nan 0.000 0.445 234 L N -1.050 120.096 121.223 -0.129 0.000 2.179 234 L HA -0.078 4.262 4.340 0.001 0.000 0.208 234 L C 2.651 179.434 176.870 -0.146 0.000 1.096 234 L CA 1.361 56.105 54.840 -0.161 0.000 0.779 234 L CB -0.597 41.345 42.059 -0.194 0.000 0.922 234 L HN 0.289 nan 8.230 nan 0.000 0.443 235 T N -0.291 114.194 114.554 -0.115 0.000 2.708 235 T HA -0.127 4.224 4.350 0.001 0.000 0.266 235 T C 1.842 176.490 174.700 -0.087 0.000 1.037 235 T CA 1.486 63.529 62.100 -0.095 0.000 1.146 235 T CB -0.483 68.347 68.868 -0.063 0.000 0.865 235 T HN 0.534 nan 8.240 nan 0.000 0.435 236 G N 1.002 109.750 108.800 -0.087 0.000 2.443 236 G HA2 -0.087 3.873 3.960 0.001 0.000 0.219 236 G HA3 -0.087 3.873 3.960 0.001 0.000 0.219 236 G C 1.507 176.358 174.900 -0.082 0.000 1.131 236 G CA 0.468 45.523 45.100 -0.075 0.000 0.775 236 G HN 0.371 nan 8.290 nan 0.000 0.547 237 L N 1.065 122.222 121.223 -0.111 0.000 2.005 237 L HA 0.018 4.358 4.340 0.001 0.000 0.207 237 L C 2.909 179.723 176.870 -0.094 0.000 1.072 237 L CA 2.518 57.292 54.840 -0.111 0.000 0.744 237 L CB -1.087 40.887 42.059 -0.141 0.000 0.895 237 L HN 0.158 nan 8.230 nan 0.000 0.433 238 T N 0.116 114.608 114.554 -0.104 0.000 2.778 238 T HA -0.202 4.148 4.350 0.001 0.000 0.269 238 T C 1.996 176.622 174.700 -0.124 0.000 1.050 238 T CA 2.007 64.047 62.100 -0.100 0.000 1.137 238 T CB -0.392 68.413 68.868 -0.105 0.000 0.860 238 T HN 0.311 nan 8.240 nan 0.000 0.468 239 I N 1.108 121.595 120.570 -0.138 0.000 2.163 239 I HA -0.168 4.003 4.170 0.001 0.000 0.240 239 I C 2.918 178.875 176.117 -0.267 0.000 1.081 239 I CA 1.244 62.415 61.300 -0.214 0.000 1.353 239 I CB -0.457 37.480 38.000 -0.105 0.000 1.054 239 I HN 0.200 nan 8.210 nan 0.000 0.407 240 A N -0.154 122.635 122.820 -0.052 0.000 2.019 240 A HA -0.243 4.077 4.320 0.001 0.000 0.219 240 A C 2.240 179.839 177.584 0.025 0.000 1.164 240 A CA 1.631 53.725 52.037 0.095 0.000 0.644 240 A CB -0.598 18.462 19.000 0.099 0.000 0.805 240 A HN 0.491 nan 8.150 nan 0.000 0.449 241 E N -1.546 118.625 120.200 -0.048 0.000 2.110 241 E HA -0.233 4.118 4.350 0.001 0.000 0.193 241 E C 1.722 178.289 176.600 -0.054 0.000 0.988 241 E CA 1.314 57.690 56.400 -0.040 0.000 0.804 241 E CB -0.272 29.399 29.700 -0.049 0.000 0.745 241 E HN 0.748 nan 8.360 nan 0.000 0.458 242 Y N -0.355 119.780 120.300 -0.274 0.000 2.224 242 Y HA -0.203 4.347 4.550 0.001 0.000 0.289 242 Y C 1.452 177.208 175.900 -0.239 0.000 1.146 242 Y CA 1.459 59.368 58.100 -0.317 0.000 1.182 242 Y CB -0.068 38.095 38.460 -0.495 0.000 0.983 242 Y HN 0.059 nan 8.280 nan 0.000 0.524 243 F N -0.155 119.813 119.950 0.030 0.000 2.699 243 F HA 0.031 4.559 4.527 0.001 0.000 0.298 243 F C 2.409 178.216 175.800 0.011 0.000 1.154 243 F CA 0.847 58.829 58.000 -0.031 0.000 1.457 243 F CB -0.605 38.355 39.000 -0.066 0.000 1.106 243 F HN 0.038 nan 8.300 nan 0.000 0.585 244 R N 0.225 120.791 120.500 0.110 0.000 2.064 244 R HA -0.048 4.293 4.340 0.001 0.000 0.221 244 R C 1.492 177.789 176.300 -0.005 0.000 1.136 244 R CA 1.432 57.572 56.100 0.066 0.000 0.980 244 R CB -0.052 30.268 30.300 0.034 0.000 0.876 244 R HN 0.075 nan 8.270 nan 0.000 0.437 245 D N 0.196 120.546 120.400 -0.085 0.000 2.320 245 D HA -0.060 4.580 4.640 0.001 0.000 0.228 245 D C 1.770 177.962 176.300 -0.180 0.000 0.978 245 D CA 0.728 54.660 54.000 -0.114 0.000 0.905 245 D CB -0.082 40.648 40.800 -0.117 0.000 1.051 245 D HN 0.163 nan 8.370 nan 0.000 0.471 246 E N 0.588 120.559 120.200 -0.382 0.000 2.274 246 E HA -0.113 4.237 4.350 0.001 0.000 0.194 246 E C 1.503 177.912 176.600 -0.318 0.000 0.996 246 E CA 0.651 56.753 56.400 -0.496 0.000 0.840 246 E CB 0.247 29.266 29.700 -1.135 0.000 0.772 246 E HN 0.215 nan 8.360 nan 0.000 0.491 247 E N -0.263 119.816 120.200 -0.201 0.000 2.431 247 E HA 0.116 4.467 4.350 0.001 0.000 0.200 247 E C 0.420 177.081 176.600 0.101 0.000 0.995 247 E CA 0.561 56.989 56.400 0.046 0.000 0.915 247 E CB 0.392 30.241 29.700 0.249 0.000 0.930 247 E HN 0.202 nan 8.360 nan 0.000 0.496 248 G N 1.720 110.551 108.800 0.051 0.000 2.370 248 G HA2 -0.293 3.667 3.960 0.001 0.000 0.293 248 G HA3 -0.293 3.667 3.960 0.001 0.000 0.293 248 G C -0.131 174.829 174.900 0.100 0.000 0.992 248 G CA 1.055 46.189 45.100 0.057 0.000 1.247 248 G HN 0.306 nan 8.290 nan 0.000 0.505 249 Q N -0.535 119.355 119.800 0.149 0.000 2.565 249 Q HA 0.527 4.868 4.340 0.001 0.000 0.294 249 Q C -1.148 174.951 176.000 0.164 0.000 1.005 249 Q CA -0.843 55.054 55.803 0.157 0.000 0.771 249 Q CB 1.243 30.130 28.738 0.248 0.000 1.486 249 Q HN 0.153 nan 8.270 nan 0.000 0.422 250 D N 0.854 121.334 120.400 0.133 0.000 2.348 250 D HA 0.295 4.935 4.640 0.001 0.000 0.253 250 D C -0.515 175.956 176.300 0.285 0.000 1.161 250 D CA 0.178 54.290 54.000 0.187 0.000 0.876 250 D CB 0.851 41.738 40.800 0.144 0.000 1.160 250 D HN 0.280 nan 8.370 nan 0.000 0.459 251 V N 2.803 122.847 119.914 0.217 0.000 2.850 251 V HA 0.502 4.622 4.120 0.001 0.000 0.315 251 V C 0.238 176.329 176.094 -0.004 0.000 1.064 251 V CA -0.931 61.468 62.300 0.166 0.000 0.979 251 V CB 2.129 34.055 31.823 0.171 0.000 1.039 251 V HN 0.380 nan 8.190 nan 0.000 0.452 252 L N 3.402 124.583 121.223 -0.069 0.000 2.491 252 L HA 0.532 4.872 4.340 0.001 0.000 0.267 252 L C -1.656 175.129 176.870 -0.142 0.000 0.971 252 L CA -0.499 54.206 54.840 -0.226 0.000 0.857 252 L CB 1.644 43.475 42.059 -0.380 0.000 1.226 252 L HN 0.552 nan 8.230 nan 0.000 0.408 253 L N 4.480 125.540 121.223 -0.271 0.000 2.313 253 L HA 0.608 4.949 4.340 0.001 0.000 0.283 253 L C -1.405 175.218 176.870 -0.411 0.000 1.013 253 L CA 0.178 54.899 54.840 -0.198 0.000 0.816 253 L CB 1.340 43.312 42.059 -0.144 0.000 1.236 253 L HN 0.265 nan 8.230 nan 0.000 0.419 254 F N 6.105 125.968 119.950 -0.144 0.000 2.426 254 F HA 0.550 5.078 4.527 0.001 0.000 0.348 254 F C -0.124 175.378 175.800 -0.497 0.000 1.124 254 F CA -0.685 57.170 58.000 -0.242 0.000 1.008 254 F CB 1.339 40.273 39.000 -0.110 0.000 1.139 254 F HN 0.163 nan 8.300 nan 0.000 0.452 255 I N 2.755 123.174 120.570 -0.252 0.000 2.378 255 I HA 0.367 4.538 4.170 0.001 0.000 0.291 255 I C -0.994 174.969 176.117 -0.257 0.000 0.992 255 I CA -0.586 60.524 61.300 -0.316 0.000 1.154 255 I CB 1.552 39.410 38.000 -0.238 0.000 1.315 255 I HN 0.513 nan 8.210 nan 0.000 0.448 256 D N 5.116 125.336 120.400 -0.300 0.000 2.452 256 D HA 0.195 4.835 4.640 0.001 0.000 0.226 256 D C -1.184 175.085 176.300 -0.052 0.000 1.366 256 D CA -0.213 53.721 54.000 -0.110 0.000 0.986 256 D CB 1.060 41.853 40.800 -0.012 0.000 1.420 256 D HN 0.440 nan 8.370 nan 0.000 0.583 257 N N 3.711 122.419 118.700 0.013 0.000 2.361 257 N HA 0.253 4.994 4.740 0.001 0.000 0.302 257 N C 0.621 176.161 175.510 0.051 0.000 1.074 257 N CA -0.540 52.543 53.050 0.056 0.000 0.850 257 N CB 1.779 40.360 38.487 0.157 0.000 1.228 257 N HN 0.423 nan 8.380 nan 0.000 0.491 258 I N 3.216 123.811 120.570 0.043 0.000 2.546 258 I HA -0.070 4.100 4.170 0.001 0.000 0.255 258 I C 1.700 177.934 176.117 0.194 0.000 1.163 258 I CA 0.819 62.147 61.300 0.047 0.000 1.457 258 I CB -0.445 37.529 38.000 -0.042 0.000 1.092 258 I HN 0.601 nan 8.210 nan 0.000 0.434 259 F N 1.747 121.755 119.950 0.098 0.000 2.171 259 F HA -0.173 4.355 4.527 0.001 0.000 0.300 259 F C 2.235 178.125 175.800 0.149 0.000 1.090 259 F CA 1.427 59.521 58.000 0.156 0.000 1.293 259 F CB -0.448 38.678 39.000 0.210 0.000 1.013 259 F HN -0.008 nan 8.300 nan 0.000 0.486 260 R N -0.149 120.271 120.500 -0.134 0.000 2.237 260 R HA -0.168 4.172 4.340 0.001 0.000 0.219 260 R C 2.070 178.289 176.300 -0.136 0.000 1.080 260 R CA 1.014 56.960 56.100 -0.257 0.000 0.995 260 R CB -1.723 28.523 30.300 -0.090 0.000 0.875 260 R HN 0.466 nan 8.270 nan 0.000 0.462 261 F N 1.776 121.638 119.950 -0.148 0.000 2.098 261 F HA -0.126 4.401 4.527 0.001 0.000 0.294 261 F C 1.862 177.612 175.800 -0.082 0.000 1.107 261 F CA 1.629 59.572 58.000 -0.095 0.000 1.234 261 F CB -0.438 38.523 39.000 -0.065 0.000 1.002 261 F HN -0.121 nan 8.300 nan 0.000 0.472 262 T N 0.241 114.673 114.554 -0.204 0.000 2.904 262 T HA -0.199 4.152 4.350 0.001 0.000 0.267 262 T C 1.885 176.475 174.700 -0.183 0.000 1.059 262 T CA 1.334 63.295 62.100 -0.231 0.000 1.137 262 T CB -0.418 68.498 68.868 0.080 0.000 0.879 262 T HN 0.443 nan 8.240 nan 0.000 0.467 263 Q N 0.917 120.532 119.800 -0.308 0.000 2.084 263 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 263 Q C 2.444 178.290 176.000 -0.256 0.000 0.978 263 Q CA 1.501 57.086 55.803 -0.363 0.000 0.844 263 Q CB -0.290 28.015 28.738 -0.722 0.000 0.898 263 Q HN 0.562 nan 8.270 nan 0.000 0.426 264 A N 0.113 122.779 122.820 -0.257 0.000 1.969 264 A HA -0.033 4.288 4.320 0.001 0.000 0.218 264 A C 2.187 179.654 177.584 -0.195 0.000 1.169 264 A CA 1.297 53.216 52.037 -0.196 0.000 0.635 264 A CB -0.904 17.998 19.000 -0.163 0.000 0.810 264 A HN 0.584 nan 8.150 nan 0.000 0.445 265 G N -0.957 107.683 108.800 -0.267 0.000 2.443 265 G HA2 -0.117 3.844 3.960 0.001 0.000 0.219 265 G HA3 -0.117 3.844 3.960 0.001 0.000 0.219 265 G C 1.826 176.655 174.900 -0.119 0.000 1.131 265 G CA 1.336 46.303 45.100 -0.221 0.000 0.775 265 G HN 0.548 nan 8.290 nan 0.000 0.547 266 S N 0.152 115.789 115.700 -0.105 0.000 2.371 266 S HA -0.069 4.402 4.470 0.001 0.000 0.224 266 S C 2.188 176.735 174.600 -0.089 0.000 1.029 266 S CA 1.614 59.765 58.200 -0.081 0.000 0.978 266 S CB -0.260 62.854 63.200 -0.145 0.000 0.833 266 S HN 0.561 nan 8.310 nan 0.000 0.466 267 E N 0.466 120.604 120.200 -0.102 0.000 2.038 267 E HA -0.151 4.199 4.350 0.001 0.000 0.195 267 E C 2.262 178.826 176.600 -0.060 0.000 1.000 267 E CA 1.873 58.225 56.400 -0.081 0.000 0.803 267 E CB -0.412 29.239 29.700 -0.081 0.000 0.750 267 E HN 0.642 nan 8.360 nan 0.000 0.448 268 V N -1.031 118.846 119.914 -0.061 0.000 2.427 268 V HA -0.204 3.916 4.120 0.001 0.000 0.248 268 V C 2.339 178.412 176.094 -0.034 0.000 1.051 268 V CA 1.830 64.104 62.300 -0.044 0.000 1.048 268 V CB -0.629 31.168 31.823 -0.044 0.000 0.666 268 V HN 0.141 nan 8.190 nan 0.000 0.456 269 S N 1.068 116.746 115.700 -0.038 0.000 2.378 269 S HA -0.295 4.175 4.470 0.001 0.000 0.229 269 S C 2.159 176.750 174.600 -0.015 0.000 1.052 269 S CA 2.544 60.731 58.200 -0.022 0.000 1.084 269 S CB -0.772 62.419 63.200 -0.015 0.000 0.950 269 S HN 1.031 nan 8.310 nan 0.000 0.440 270 A N 1.172 123.980 122.820 -0.020 0.000 1.858 270 A HA 0.030 4.351 4.320 0.001 0.000 0.216 270 A C 2.240 179.817 177.584 -0.012 0.000 1.190 270 A CA 1.627 53.656 52.037 -0.015 0.000 0.617 270 A CB -0.930 18.057 19.000 -0.021 0.000 0.827 270 A HN 0.575 nan 8.150 nan 0.000 0.443 271 L N -0.641 120.573 121.223 -0.016 0.000 2.042 271 L HA -0.203 4.138 4.340 0.001 0.000 0.210 271 L C 2.405 179.271 176.870 -0.007 0.000 1.076 271 L CA 1.173 56.006 54.840 -0.013 0.000 0.749 271 L CB -0.638 41.412 42.059 -0.016 0.000 0.893 271 L HN 0.335 nan 8.230 nan 0.000 0.432 272 L N -0.049 121.170 121.223 -0.007 0.000 2.450 272 L HA -0.038 4.303 4.340 0.001 0.000 0.224 272 L C 0.967 177.838 176.870 0.002 0.000 1.149 272 L CA 0.678 55.517 54.840 -0.002 0.000 0.816 272 L CB -0.679 41.379 42.059 -0.003 0.000 0.932 272 L HN 0.541 nan 8.230 nan 0.000 0.449 273 G N 0.879 109.679 108.800 0.000 0.000 2.871 273 G HA2 -0.188 3.772 3.960 0.001 0.000 0.262 273 G HA3 -0.188 3.772 3.960 0.001 0.000 0.262 273 G C -0.322 174.580 174.900 0.005 0.000 1.126 273 G CA -0.623 44.479 45.100 0.003 0.000 1.130 273 G HN 0.319 nan 8.290 nan 0.000 0.549 274 R N -0.345 120.157 120.500 0.004 0.000 2.744 274 R HA 0.568 4.908 4.340 0.001 0.000 0.279 274 R C 0.429 176.734 176.300 0.009 0.000 0.977 274 R CA -1.167 54.937 56.100 0.007 0.000 0.906 274 R CB 1.796 32.101 30.300 0.008 0.000 1.197 274 R HN 0.269 nan 8.270 nan 0.000 0.463 275 I N 4.884 125.461 120.570 0.012 0.000 2.494 275 I HA 0.092 4.262 4.170 0.001 0.000 0.289 275 I C -1.538 174.591 176.117 0.020 0.000 1.106 275 I CA -1.540 59.768 61.300 0.014 0.000 1.369 275 I CB 0.208 38.217 38.000 0.014 0.000 1.410 275 I HN 0.259 nan 8.210 nan 0.000 0.523 276 P HA -0.044 nan 4.420 nan 0.000 0.266 276 P C -0.180 177.145 177.300 0.042 0.000 1.186 276 P CA 0.102 63.218 63.100 0.027 0.000 0.767 276 P CB 0.917 32.627 31.700 0.017 0.000 0.820 277 S N 0.811 116.552 115.700 0.067 0.000 2.745 277 S HA 0.613 5.084 4.470 0.001 0.000 0.292 277 S C -0.031 174.629 174.600 0.100 0.000 1.127 277 S CA -0.357 57.892 58.200 0.081 0.000 1.007 277 S CB 0.487 63.746 63.200 0.099 0.000 1.165 277 S HN 0.629 nan 8.310 nan 0.000 0.544 278 A N 0.496 123.377 122.820 0.100 0.000 2.555 278 A HA 0.355 4.675 4.320 0.001 0.000 0.233 278 A C 1.056 178.749 177.584 0.182 0.000 1.060 278 A CA 0.442 52.543 52.037 0.108 0.000 0.759 278 A CB -0.840 18.210 19.000 0.083 0.000 0.995 278 A HN 1.706 nan 8.150 nan 0.000 0.506 279 V N 1.035 121.041 119.914 0.153 0.000 3.883 279 V HA -0.319 3.802 4.120 0.001 0.000 0.217 279 V C 1.788 177.952 176.094 0.118 0.000 0.472 279 V CA 1.714 64.125 62.300 0.185 0.000 0.955 279 V CB -2.564 29.456 31.823 0.329 0.000 1.038 279 V HN 2.907 nan 8.190 nan 0.000 1.215 280 G N -2.648 106.196 108.800 0.073 0.000 2.166 280 G HA2 -0.370 3.590 3.960 0.001 0.000 0.260 280 G HA3 -0.370 3.590 3.960 0.001 0.000 0.260 280 G C -0.022 174.846 174.900 -0.054 0.000 0.986 280 G CA 0.772 45.866 45.100 -0.009 0.000 0.683 280 G HN 0.815 nan 8.290 nan 0.000 0.527 281 Y N 0.697 121.018 120.300 0.035 0.000 2.330 281 Y HA 0.439 4.990 4.550 0.001 0.000 0.387 281 Y C 1.390 177.297 175.900 0.012 0.000 1.365 281 Y CA 0.341 58.459 58.100 0.030 0.000 1.828 281 Y CB 0.231 38.721 38.460 0.051 0.000 1.696 281 Y HN 0.388 nan 8.280 nan 0.000 0.616 282 Q N 0.904 120.842 119.800 0.229 0.000 2.222 282 Q HA 0.280 4.621 4.340 0.001 0.000 0.252 282 Q C -2.580 173.475 176.000 0.091 0.000 0.926 282 Q CA -2.096 53.770 55.803 0.105 0.000 0.899 282 Q CB 1.343 30.115 28.738 0.057 0.000 1.250 282 Q HN 0.296 nan 8.270 nan 0.000 0.441 283 P HA -0.079 nan 4.420 nan 0.000 0.220 283 P C 0.162 177.486 177.300 0.041 0.000 1.148 283 P CA 1.441 64.569 63.100 0.047 0.000 0.803 283 P CB 0.086 31.806 31.700 0.033 0.000 0.782 284 T N -2.973 111.603 114.554 0.038 0.000 3.262 284 T HA 0.424 4.774 4.350 0.001 0.000 0.374 284 T C 0.492 175.216 174.700 0.041 0.000 1.504 284 T CA -0.480 61.641 62.100 0.036 0.000 1.158 284 T CB -0.174 68.710 68.868 0.026 0.000 1.157 284 T HN -0.076 nan 8.240 nan 0.000 0.644 285 L N 1.972 123.225 121.223 0.049 0.000 2.600 285 L HA 0.503 4.843 4.340 0.001 0.000 0.213 285 L C 2.436 179.353 176.870 0.078 0.000 1.045 285 L CA 0.341 55.212 54.840 0.052 0.000 0.863 285 L CB -0.104 41.969 42.059 0.023 0.000 1.189 285 L HN 0.615 nan 8.230 nan 0.000 0.484 286 A N -0.725 122.142 122.820 0.078 0.000 2.123 286 A HA -0.057 4.264 4.320 0.001 0.000 0.214 286 A C 2.044 179.703 177.584 0.126 0.000 1.152 286 A CA 1.476 53.580 52.037 0.112 0.000 0.728 286 A CB -0.633 18.420 19.000 0.088 0.000 0.814 286 A HN 0.533 nan 8.150 nan 0.000 0.464 287 T N -3.648 110.964 114.554 0.096 0.000 3.040 287 T HA 0.008 4.358 4.350 0.001 0.000 0.252 287 T C 1.173 175.935 174.700 0.103 0.000 1.064 287 T CA 0.962 63.117 62.100 0.091 0.000 1.110 287 T CB -0.162 68.745 68.868 0.065 0.000 0.921 287 T HN 0.182 nan 8.240 nan 0.000 0.480 288 D N 1.220 121.689 120.400 0.116 0.000 2.117 288 D HA 0.038 4.679 4.640 0.001 0.000 0.198 288 D C 1.872 178.329 176.300 0.263 0.000 0.982 288 D CA 0.947 55.055 54.000 0.181 0.000 0.828 288 D CB -0.377 40.493 40.800 0.117 0.000 0.967 288 D HN 0.294 nan 8.370 nan 0.000 0.464 289 M N 0.392 120.114 119.600 0.204 0.000 2.213 289 M HA 0.025 4.506 4.480 0.001 0.000 0.263 289 M C 1.813 178.036 176.300 -0.127 0.000 1.062 289 M CA 1.538 56.882 55.300 0.073 0.000 1.105 289 M CB -0.445 32.188 32.600 0.055 0.000 1.385 289 M HN 0.006 nan 8.290 nan 0.000 0.417 290 G N -0.165 108.650 108.800 0.026 0.000 2.394 290 G HA2 -0.103 3.858 3.960 0.001 0.000 0.214 290 G HA3 -0.103 3.858 3.960 0.001 0.000 0.214 290 G C 1.302 176.221 174.900 0.031 0.000 1.176 290 G CA 0.575 45.721 45.100 0.077 0.000 0.786 290 G HN 0.482 nan 8.290 nan 0.000 0.533 291 L N 0.005 121.258 121.223 0.050 0.000 2.675 291 L HA 0.201 4.541 4.340 0.001 0.000 0.238 291 L C 2.093 178.962 176.870 -0.001 0.000 1.155 291 L CA -0.148 54.719 54.840 0.045 0.000 0.881 291 L CB 0.077 42.184 42.059 0.080 0.000 1.008 291 L HN 0.221 nan 8.230 nan 0.000 0.443 292 L N -1.818 119.357 121.223 -0.079 0.000 2.614 292 L HA 0.079 4.419 4.340 0.001 0.000 0.185 292 L C 2.297 179.036 176.870 -0.219 0.000 1.098 292 L CA 0.898 55.613 54.840 -0.209 0.000 0.852 292 L CB -0.219 41.572 42.059 -0.446 0.000 1.213 292 L HN 0.003 nan 8.230 nan 0.000 0.491 293 Q N 0.334 119.978 119.800 -0.261 0.000 2.170 293 Q HA -0.159 4.181 4.340 0.001 0.000 0.203 293 Q C 1.791 177.737 176.000 -0.091 0.000 0.976 293 Q CA 1.193 56.856 55.803 -0.233 0.000 0.858 293 Q CB -0.207 28.270 28.738 -0.434 0.000 0.907 293 Q HN 0.550 nan 8.270 nan 0.000 0.433 294 E N 0.676 120.852 120.200 -0.041 0.000 2.265 294 E HA -0.128 4.223 4.350 0.001 0.000 0.196 294 E C 1.729 178.321 176.600 -0.012 0.000 0.996 294 E CA 0.602 57.012 56.400 0.016 0.000 0.832 294 E CB -0.041 29.687 29.700 0.046 0.000 0.756 294 E HN 0.334 nan 8.360 nan 0.000 0.491 295 R N 0.140 120.614 120.500 -0.043 0.000 2.275 295 R HA 0.152 4.493 4.340 0.001 0.000 0.199 295 R C 0.951 177.216 176.300 -0.057 0.000 0.989 295 R CA 0.209 56.281 56.100 -0.047 0.000 1.016 295 R CB 0.210 30.475 30.300 -0.059 0.000 0.918 295 R HN 0.080 nan 8.270 nan 0.000 0.473 296 I N 1.244 121.772 120.570 -0.069 0.000 2.373 296 I HA 0.101 4.271 4.170 0.001 0.000 0.287 296 I C 0.128 176.213 176.117 -0.053 0.000 1.124 296 I CA -0.130 61.126 61.300 -0.075 0.000 1.273 296 I CB 0.570 38.505 38.000 -0.109 0.000 1.578 296 I HN -0.101 nan 8.210 nan 0.000 0.572 297 T N 1.209 115.740 114.554 -0.038 0.000 2.907 297 T HA 0.418 4.768 4.350 0.001 0.000 0.290 297 T C -0.136 174.547 174.700 -0.028 0.000 1.066 297 T CA -0.232 61.849 62.100 -0.030 0.000 1.012 297 T CB 2.038 70.891 68.868 -0.023 0.000 1.184 297 T HN 0.169 nan 8.240 nan 0.000 0.522 298 T N 2.747 117.284 114.554 -0.029 0.000 2.767 298 T HA 0.572 4.923 4.350 0.001 0.000 0.288 298 T C 0.382 175.062 174.700 -0.033 0.000 0.963 298 T CA -0.470 61.616 62.100 -0.024 0.000 1.019 298 T CB 0.805 69.661 68.868 -0.020 0.000 0.923 298 T HN 0.867 nan 8.240 nan 0.000 0.468 299 T N 0.679 115.217 114.554 -0.028 0.000 2.844 299 T HA 0.481 4.832 4.350 0.001 0.000 0.274 299 T C 1.180 175.861 174.700 -0.031 0.000 0.991 299 T CA -0.929 61.150 62.100 -0.035 0.000 0.983 299 T CB 1.243 70.092 68.868 -0.031 0.000 1.310 299 T HN 0.369 nan 8.240 nan 0.000 0.596 300 K N -0.034 120.346 120.400 -0.034 0.000 2.217 300 K HA 0.054 4.374 4.320 0.001 0.000 0.202 300 K C 2.219 178.808 176.600 -0.020 0.000 1.051 300 K CA 0.557 56.827 56.287 -0.028 0.000 0.952 300 K CB 0.034 32.516 32.500 -0.030 0.000 0.736 300 K HN 0.317 nan 8.250 nan 0.000 0.453 301 K N 0.318 120.706 120.400 -0.020 0.000 1.975 301 K HA 0.018 4.339 4.320 0.001 0.000 0.210 301 K C 1.326 177.923 176.600 -0.004 0.000 1.041 301 K CA 1.135 57.412 56.287 -0.016 0.000 0.942 301 K CB -0.394 32.090 32.500 -0.027 0.000 0.729 301 K HN 0.191 nan 8.250 nan 0.000 0.439 302 G N 0.051 108.852 108.800 0.001 0.000 2.733 302 G HA2 0.426 4.387 3.960 0.001 0.000 0.288 302 G HA3 0.426 4.387 3.960 0.001 0.000 0.288 302 G C -1.230 173.682 174.900 0.020 0.000 1.373 302 G CA -0.470 44.643 45.100 0.022 0.000 0.895 302 G HN 0.214 nan 8.290 nan 0.000 0.479 303 S N -1.366 114.357 115.700 0.038 0.000 2.532 303 S HA 0.768 5.239 4.470 0.001 0.000 0.301 303 S C -0.945 173.683 174.600 0.046 0.000 1.083 303 S CA -0.741 57.477 58.200 0.031 0.000 1.025 303 S CB 2.017 65.236 63.200 0.031 0.000 1.056 303 S HN 0.750 nan 8.310 nan 0.000 0.494 304 V N 2.295 122.220 119.914 0.018 0.000 2.443 304 V HA 0.463 4.584 4.120 0.001 0.000 0.293 304 V C -0.409 175.665 176.094 -0.033 0.000 1.021 304 V CA -0.572 61.728 62.300 0.001 0.000 0.848 304 V CB 1.755 33.569 31.823 -0.015 0.000 0.998 304 V HN 1.056 nan 8.190 nan 0.000 0.424 305 T N 3.109 117.630 114.554 -0.055 0.000 2.753 305 T HA 0.342 4.693 4.350 0.001 0.000 0.297 305 T C 0.091 174.666 174.700 -0.207 0.000 0.981 305 T CA -0.143 61.899 62.100 -0.096 0.000 0.956 305 T CB 1.148 69.984 68.868 -0.053 0.000 0.936 305 T HN 0.600 nan 8.240 nan 0.000 0.463 306 S N 2.804 118.381 115.700 -0.205 0.000 2.451 306 S HA 0.561 5.031 4.470 0.001 0.000 0.301 306 S C -0.389 174.027 174.600 -0.306 0.000 1.116 306 S CA -0.643 57.392 58.200 -0.274 0.000 1.093 306 S CB 0.521 63.598 63.200 -0.206 0.000 1.017 306 S HN 0.473 nan 8.310 nan 0.000 0.482 307 V N 6.550 126.218 119.914 -0.411 0.000 2.284 307 V HA 0.378 4.498 4.120 0.001 0.000 0.274 307 V C -0.399 175.588 176.094 -0.178 0.000 1.023 307 V CA -0.584 61.553 62.300 -0.273 0.000 0.808 307 V CB 0.992 32.677 31.823 -0.230 0.000 1.035 307 V HN 0.869 nan 8.190 nan 0.000 0.445 308 Q N 3.041 122.728 119.800 -0.189 0.000 2.271 308 Q HA 0.761 5.101 4.340 0.001 0.000 0.258 308 Q C -0.087 175.807 176.000 -0.177 0.000 0.936 308 Q CA -0.495 55.196 55.803 -0.187 0.000 0.909 308 Q CB 2.461 31.060 28.738 -0.230 0.000 1.253 308 Q HN 0.790 nan 8.270 nan 0.000 0.440 309 A N 2.562 125.317 122.820 -0.109 0.000 2.274 309 A HA 0.556 4.876 4.320 0.001 0.000 0.309 309 A C -0.485 177.038 177.584 -0.101 0.000 1.226 309 A CA -0.513 51.478 52.037 -0.077 0.000 0.853 309 A CB 0.592 19.615 19.000 0.039 0.000 1.146 309 A HN 0.506 nan 8.150 nan 0.000 0.518 310 V N 3.056 122.843 119.914 -0.211 0.000 2.448 310 V HA 0.263 4.383 4.120 0.001 0.000 0.295 310 V C -0.745 175.352 176.094 0.006 0.000 1.025 310 V CA -0.545 61.665 62.300 -0.150 0.000 0.859 310 V CB 1.178 32.675 31.823 -0.543 0.000 0.988 310 V HN 0.801 nan 8.190 nan 0.000 0.431 311 Y N 4.263 124.565 120.300 0.003 0.000 2.313 311 Y HA 0.589 5.140 4.550 0.001 0.000 0.332 311 Y C -0.124 175.532 175.900 -0.407 0.000 1.071 311 Y CA -0.387 57.645 58.100 -0.113 0.000 1.169 311 Y CB 1.597 40.089 38.460 0.053 0.000 1.192 311 Y HN 0.427 nan 8.280 nan 0.000 0.487 312 V N 9.145 128.667 119.914 -0.654 0.000 2.333 312 V HA 0.284 4.405 4.120 0.001 0.000 0.274 312 V C -2.269 173.553 176.094 -0.453 0.000 1.028 312 V CA -2.222 59.818 62.300 -0.434 0.000 0.851 312 V CB 0.939 32.631 31.823 -0.218 0.000 1.000 312 V HN 0.726 nan 8.190 nan 0.000 0.456 313 P HA 0.173 nan 4.420 nan 0.000 0.260 313 P C 0.592 177.898 177.300 0.010 0.000 1.207 313 P CA 0.828 63.938 63.100 0.018 0.000 0.780 313 P CB 0.530 32.292 31.700 0.104 0.000 0.789 314 A N 4.567 127.403 122.820 0.027 0.000 2.887 314 A HA -0.238 4.082 4.320 0.001 0.000 0.257 314 A C 1.223 178.787 177.584 -0.034 0.000 1.372 314 A CA 0.983 53.030 52.037 0.016 0.000 0.879 314 A CB -2.607 16.417 19.000 0.040 0.000 1.082 314 A HN 0.546 nan 8.150 nan 0.000 0.703 315 D N -1.167 119.173 120.400 -0.100 0.000 2.983 315 D HA -0.186 4.455 4.640 0.001 0.000 0.225 315 D C -0.282 175.980 176.300 -0.064 0.000 1.174 315 D CA 1.825 55.764 54.000 -0.102 0.000 0.831 315 D CB -1.008 39.748 40.800 -0.074 0.000 1.104 315 D HN 0.914 nan 8.370 nan 0.000 0.421 316 D N 0.672 121.043 120.400 -0.049 0.000 2.411 316 D HA 0.095 4.736 4.640 0.001 0.000 0.225 316 D C 1.661 177.942 176.300 -0.032 0.000 1.156 316 D CA -0.456 53.527 54.000 -0.028 0.000 0.874 316 D CB 0.286 41.086 40.800 -0.000 0.000 1.034 316 D HN 0.296 nan 8.370 nan 0.000 0.502 317 L N 3.075 124.269 121.223 -0.049 0.000 2.456 317 L HA -0.110 4.230 4.340 0.001 0.000 0.224 317 L C 2.383 179.207 176.870 -0.077 0.000 1.148 317 L CA 1.022 55.825 54.840 -0.062 0.000 0.825 317 L CB -0.181 41.805 42.059 -0.123 0.000 0.937 317 L HN 0.484 nan 8.230 nan 0.000 0.450 318 T N -4.894 109.625 114.554 -0.058 0.000 3.088 318 T HA -0.069 4.282 4.350 0.001 0.000 0.259 318 T C 0.848 175.538 174.700 -0.017 0.000 1.122 318 T CA -0.333 61.735 62.100 -0.053 0.000 1.095 318 T CB -0.213 68.630 68.868 -0.041 0.000 0.930 318 T HN 0.108 nan 8.240 nan 0.000 0.508 319 D N 2.972 123.379 120.400 0.012 0.000 2.493 319 D HA 0.060 4.700 4.640 0.001 0.000 0.240 319 D C -1.553 174.736 176.300 -0.019 0.000 1.142 319 D CA -1.735 52.293 54.000 0.046 0.000 0.872 319 D CB 1.581 42.442 40.800 0.102 0.000 1.173 319 D HN 0.041 nan 8.370 nan 0.000 0.467 320 P HA -0.156 nan 4.420 nan 0.000 0.220 320 P C 0.712 177.881 177.300 -0.218 0.000 1.144 320 P CA 1.440 64.404 63.100 -0.226 0.000 0.800 320 P CB 0.210 31.657 31.700 -0.422 0.000 0.772 321 A N -0.010 122.689 122.820 -0.202 0.000 1.832 321 A HA -0.065 4.256 4.320 0.001 0.000 0.214 321 A C -0.057 177.646 177.584 0.199 0.000 1.204 321 A CA 1.710 53.797 52.037 0.084 0.000 0.606 321 A CB -2.106 17.168 19.000 0.457 0.000 0.849 321 A HN 0.185 nan 8.150 nan 0.000 0.445 322 P HA -0.052 nan 4.420 nan 0.000 0.217 322 P C 1.716 179.254 177.300 0.396 0.000 1.150 322 P CA 1.784 65.081 63.100 0.328 0.000 0.832 322 P CB -0.134 31.715 31.700 0.249 0.000 0.787 323 A N -0.330 122.623 122.820 0.222 0.000 1.859 323 A HA -0.235 4.086 4.320 0.001 0.000 0.217 323 A C 2.225 179.940 177.584 0.218 0.000 1.198 323 A CA 2.900 55.033 52.037 0.161 0.000 0.629 323 A CB -2.013 17.002 19.000 0.025 0.000 0.830 323 A HN 0.192 nan 8.150 nan 0.000 0.446 324 T N -0.367 114.292 114.554 0.176 0.000 2.915 324 T HA -0.069 4.281 4.350 0.001 0.000 0.269 324 T C 1.837 176.731 174.700 0.324 0.000 1.071 324 T CA 1.691 63.913 62.100 0.203 0.000 1.132 324 T CB -0.444 68.517 68.868 0.156 0.000 0.878 324 T HN 0.588 nan 8.240 nan 0.000 0.479 325 T N 1.573 116.325 114.554 0.329 0.000 2.857 325 T HA 0.058 4.408 4.350 0.001 0.000 0.266 325 T C 1.532 176.453 174.700 0.370 0.000 1.048 325 T CA 0.629 62.922 62.100 0.321 0.000 1.139 325 T CB -0.491 68.539 68.868 0.270 0.000 0.874 325 T HN 0.273 nan 8.240 nan 0.000 0.455 326 F N 2.106 122.245 119.950 0.315 0.000 2.063 326 F HA -0.157 4.371 4.527 0.001 0.000 0.298 326 F C 2.659 178.533 175.800 0.122 0.000 1.109 326 F CA 1.292 59.410 58.000 0.196 0.000 1.212 326 F CB -0.639 38.312 39.000 -0.080 0.000 0.973 326 F HN 0.139 nan 8.300 nan 0.000 0.480 327 A N -1.844 121.129 122.820 0.254 0.000 2.225 327 A HA -0.160 4.161 4.320 0.001 0.000 0.215 327 A C 1.641 179.182 177.584 -0.072 0.000 1.164 327 A CA 1.297 53.366 52.037 0.053 0.000 0.710 327 A CB -0.906 18.071 19.000 -0.038 0.000 0.780 327 A HN 0.530 nan 8.150 nan 0.000 0.473 328 H N -1.371 117.754 119.070 0.091 0.000 2.648 328 H HA 0.300 4.856 4.556 0.001 0.000 0.265 328 H C -0.110 175.226 175.328 0.013 0.000 0.961 328 H CA 0.048 56.120 56.048 0.041 0.000 1.185 328 H CB 0.300 30.077 29.762 0.024 0.000 1.449 328 H HN 0.328 nan 8.280 nan 0.000 0.523 329 L N 1.470 122.769 121.223 0.126 0.000 2.307 329 L HA 0.110 4.450 4.340 0.001 0.000 0.282 329 L C 0.949 177.837 176.870 0.030 0.000 1.051 329 L CA -0.463 54.403 54.840 0.044 0.000 0.804 329 L CB 1.430 43.501 42.059 0.020 0.000 1.197 329 L HN -0.044 nan 8.230 nan 0.000 0.431 330 D N 1.806 122.199 120.400 -0.012 0.000 2.234 330 D HA 0.088 4.728 4.640 0.001 0.000 0.205 330 D C 0.480 176.770 176.300 -0.016 0.000 0.962 330 D CA 0.735 54.728 54.000 -0.012 0.000 0.855 330 D CB 0.514 41.297 40.800 -0.027 0.000 0.951 330 D HN 0.563 nan 8.370 nan 0.000 0.500 331 A N -0.086 122.699 122.820 -0.058 0.000 2.539 331 A HA 0.629 4.949 4.320 0.001 0.000 0.296 331 A C -0.299 177.235 177.584 -0.084 0.000 1.073 331 A CA -0.558 51.437 52.037 -0.069 0.000 0.700 331 A CB 1.738 20.657 19.000 -0.135 0.000 1.296 331 A HN 0.035 nan 8.150 nan 0.000 0.405 332 T N -1.869 112.683 114.554 -0.004 0.000 2.901 332 T HA 0.800 5.151 4.350 0.001 0.000 0.293 332 T C -0.591 174.152 174.700 0.073 0.000 1.084 332 T CA -0.549 61.584 62.100 0.055 0.000 1.008 332 T CB 1.873 70.867 68.868 0.210 0.000 1.170 332 T HN 0.681 nan 8.240 nan 0.000 0.509 333 T N 1.545 116.153 114.554 0.090 0.000 3.446 333 T HA 0.335 4.686 4.350 0.001 0.000 0.289 333 T C -0.123 174.597 174.700 0.033 0.000 1.203 333 T CA -0.513 61.639 62.100 0.087 0.000 1.645 333 T CB 0.147 69.109 68.868 0.157 0.000 0.841 333 T HN 0.710 nan 8.240 nan 0.000 0.617 334 V N 3.448 123.419 119.914 0.094 0.000 2.599 334 V HA 0.169 4.289 4.120 0.001 0.000 0.300 334 V C 0.412 176.491 176.094 -0.026 0.000 1.034 334 V CA -0.023 62.332 62.300 0.093 0.000 1.115 334 V CB 0.205 32.090 31.823 0.104 0.000 0.934 334 V HN 0.631 nan 8.190 nan 0.000 0.485 335 L N 4.673 125.862 121.223 -0.057 0.000 2.296 335 L HA 0.563 4.903 4.340 0.001 0.000 0.286 335 L C 0.166 176.986 176.870 -0.084 0.000 1.023 335 L CA 0.163 54.930 54.840 -0.122 0.000 0.812 335 L CB 1.681 43.631 42.059 -0.183 0.000 1.223 335 L HN 0.698 nan 8.230 nan 0.000 0.421 336 S N 1.796 117.445 115.700 -0.085 0.000 2.536 336 S HA 0.371 4.841 4.470 0.001 0.000 0.298 336 S C 0.660 175.216 174.600 -0.074 0.000 1.083 336 S CA -0.690 57.469 58.200 -0.068 0.000 0.995 336 S CB 2.000 65.171 63.200 -0.049 0.000 1.058 336 S HN 0.728 nan 8.310 nan 0.000 0.488 337 R N 2.282 122.748 120.500 -0.057 0.000 2.280 337 R HA 0.049 4.389 4.340 0.001 0.000 0.207 337 R C 1.717 177.994 176.300 -0.037 0.000 1.043 337 R CA 1.279 57.352 56.100 -0.044 0.000 1.006 337 R CB -0.586 29.698 30.300 -0.026 0.000 0.885 337 R HN 0.770 nan 8.270 nan 0.000 0.467 338 G N 0.265 109.044 108.800 -0.035 0.000 2.494 338 G HA2 -0.070 3.890 3.960 0.001 0.000 0.216 338 G HA3 -0.070 3.890 3.960 0.001 0.000 0.216 338 G C 1.217 176.098 174.900 -0.032 0.000 1.140 338 G CA -0.034 45.054 45.100 -0.021 0.000 0.801 338 G HN 0.142 nan 8.290 nan 0.000 0.536 339 I N 2.312 122.845 120.570 -0.061 0.000 2.584 339 I HA -0.054 4.116 4.170 0.001 0.000 0.255 339 I C 2.890 178.931 176.117 -0.126 0.000 1.145 339 I CA 1.405 62.658 61.300 -0.078 0.000 1.462 339 I CB -0.888 37.059 38.000 -0.088 0.000 1.102 339 I HN 0.290 nan 8.210 nan 0.000 0.433 340 S N 0.719 116.309 115.700 -0.183 0.000 2.428 340 S HA -0.087 4.384 4.470 0.001 0.000 0.230 340 S C 1.540 176.089 174.600 -0.087 0.000 1.014 340 S CA 0.555 58.575 58.200 -0.300 0.000 0.957 340 S CB -0.501 62.503 63.200 -0.327 0.000 0.784 340 S HN 0.502 nan 8.310 nan 0.000 0.499 341 E N 0.878 121.063 120.200 -0.024 0.000 2.478 341 E HA 0.110 4.461 4.350 0.001 0.000 0.198 341 E C 1.582 178.211 176.600 0.048 0.000 1.046 341 E CA 0.388 56.807 56.400 0.032 0.000 0.870 341 E CB -0.246 29.470 29.700 0.027 0.000 0.818 341 E HN 0.554 nan 8.360 nan 0.000 0.527 342 L N -0.975 120.270 121.223 0.036 0.000 2.249 342 L HA 0.081 4.422 4.340 0.001 0.000 0.207 342 L C 1.785 178.731 176.870 0.127 0.000 1.090 342 L CA 0.903 55.778 54.840 0.060 0.000 0.802 342 L CB 0.209 42.291 42.059 0.039 0.000 0.947 342 L HN 0.352 nan 8.230 nan 0.000 0.453 343 G N -0.226 108.681 108.800 0.178 0.000 2.481 343 G HA2 -0.201 3.760 3.960 0.001 0.000 0.200 343 G HA3 -0.201 3.760 3.960 0.001 0.000 0.200 343 G C 0.137 175.297 174.900 0.432 0.000 1.012 343 G CA -0.457 44.869 45.100 0.377 0.000 0.676 343 G HN 0.068 nan 8.290 nan 0.000 0.488 344 I N 2.100 122.827 120.570 0.262 0.000 2.662 344 I HA 0.366 4.536 4.170 0.001 0.000 0.285 344 I C -0.082 176.028 176.117 -0.011 0.000 1.161 344 I CA 0.302 61.680 61.300 0.131 0.000 1.415 344 I CB -0.050 37.996 38.000 0.077 0.000 1.385 344 I HN 0.171 nan 8.210 nan 0.000 0.552 345 Y N 7.357 127.654 120.300 -0.004 0.000 2.409 345 Y HA 0.482 5.033 4.550 0.001 0.000 0.343 345 Y C -2.123 173.830 175.900 0.087 0.000 0.973 345 Y CA -2.263 55.878 58.100 0.067 0.000 1.064 345 Y CB 1.542 40.055 38.460 0.087 0.000 1.207 345 Y HN 0.443 nan 8.280 nan 0.000 0.452 346 P HA 0.172 nan 4.420 nan 0.000 0.286 346 P C -0.751 176.524 177.300 -0.041 0.000 1.293 346 P CA -0.425 62.862 63.100 0.312 0.000 0.770 346 P CB 0.652 32.613 31.700 0.435 0.000 1.206 347 A N 0.118 122.840 122.820 -0.164 0.000 3.105 347 A HA 0.281 4.602 4.320 0.001 0.000 0.272 347 A C -0.096 177.401 177.584 -0.145 0.000 1.466 347 A CA -0.196 51.712 52.037 -0.215 0.000 1.101 347 A CB -1.295 17.553 19.000 -0.252 0.000 1.065 347 A HN 0.276 nan 8.150 nan 0.000 0.643 348 V N 1.420 121.280 119.914 -0.090 0.000 2.455 348 V HA 0.083 4.204 4.120 0.001 0.000 0.273 348 V C 0.147 176.220 176.094 -0.036 0.000 1.045 348 V CA -0.527 61.734 62.300 -0.064 0.000 0.976 348 V CB 1.158 32.980 31.823 -0.002 0.000 0.993 348 V HN 0.576 nan 8.190 nan 0.000 0.475 349 D N 7.632 128.013 120.400 -0.032 0.000 2.336 349 D HA 0.221 4.861 4.640 0.001 0.000 0.249 349 D C -1.790 174.511 176.300 0.001 0.000 1.213 349 D CA -1.828 52.162 54.000 -0.016 0.000 0.870 349 D CB 2.070 42.860 40.800 -0.016 0.000 1.076 349 D HN 0.274 nan 8.370 nan 0.000 0.483 350 P HA 0.070 nan 4.420 nan 0.000 0.242 350 P C 0.607 177.909 177.300 0.003 0.000 1.197 350 P CA 0.517 63.619 63.100 0.004 0.000 0.765 350 P CB 0.210 31.910 31.700 -0.000 0.000 0.936 351 L N -1.111 120.114 121.223 0.003 0.000 3.110 351 L HA 0.322 4.663 4.340 0.001 0.000 0.266 351 L C 0.868 177.735 176.870 -0.005 0.000 1.257 351 L CA 0.289 55.129 54.840 0.000 0.000 1.038 351 L CB 0.283 42.343 42.059 0.003 0.000 1.395 351 L HN -0.069 nan 8.230 nan 0.000 0.566 352 D N -1.233 119.171 120.400 0.007 0.000 2.337 352 D HA 0.026 4.666 4.640 0.001 0.000 0.349 352 D C 0.041 176.375 176.300 0.057 0.000 1.123 352 D CA 0.178 54.184 54.000 0.009 0.000 0.887 352 D CB 0.933 41.730 40.800 -0.004 0.000 1.396 352 D HN -0.011 nan 8.370 nan 0.000 0.510 353 S N 1.467 117.203 115.700 0.059 0.000 2.411 353 S HA 0.376 4.847 4.470 0.001 0.000 0.304 353 S C -0.183 174.459 174.600 0.070 0.000 1.098 353 S CA -0.227 58.023 58.200 0.084 0.000 1.068 353 S CB 1.306 64.552 63.200 0.077 0.000 1.032 353 S HN 0.110 nan 8.310 nan 0.000 0.511 354 K N 2.192 122.641 120.400 0.081 0.000 2.471 354 K HA 0.528 4.848 4.320 0.001 0.000 0.252 354 K C -0.921 175.720 176.600 0.068 0.000 0.938 354 K CA -0.294 56.031 56.287 0.064 0.000 0.796 354 K CB 1.363 33.893 32.500 0.050 0.000 1.161 354 K HN 0.372 nan 8.250 nan 0.000 0.425 355 S N 3.033 118.769 115.700 0.060 0.000 2.593 355 S HA 0.428 4.899 4.470 0.001 0.000 0.297 355 S C 0.364 174.991 174.600 0.046 0.000 1.112 355 S CA -0.891 57.338 58.200 0.048 0.000 1.043 355 S CB 1.442 64.671 63.200 0.049 0.000 1.054 355 S HN 0.603 nan 8.310 nan 0.000 0.516 356 R N 0.678 121.198 120.500 0.033 0.000 2.319 356 R HA 0.244 4.585 4.340 0.001 0.000 0.204 356 R C 0.745 177.058 176.300 0.022 0.000 0.954 356 R CA 0.259 56.376 56.100 0.028 0.000 1.066 356 R CB -0.275 30.036 30.300 0.018 0.000 0.991 356 R HN 0.509 nan 8.270 nan 0.000 0.486 357 L N 0.278 121.515 121.223 0.023 0.000 2.592 357 L HA 0.088 4.428 4.340 0.001 0.000 0.227 357 L C 0.514 177.396 176.870 0.019 0.000 1.127 357 L CA -0.141 54.705 54.840 0.010 0.000 0.884 357 L CB 0.219 42.280 42.059 0.003 0.000 1.065 357 L HN 0.156 nan 8.230 nan 0.000 0.457 358 L N 1.288 122.549 121.223 0.064 0.000 2.511 358 L HA 0.136 4.476 4.340 0.001 0.000 0.239 358 L C -0.361 176.644 176.870 0.225 0.000 1.400 358 L CA 0.491 55.419 54.840 0.146 0.000 1.226 358 L CB -0.829 41.319 42.059 0.147 0.000 1.475 358 L HN 0.012 nan 8.230 nan 0.000 0.428 359 D N 0.261 120.708 120.400 0.078 0.000 2.481 359 D HA 0.506 5.146 4.640 0.001 0.000 0.244 359 D C 0.969 177.161 176.300 -0.180 0.000 1.057 359 D CA 0.101 54.044 54.000 -0.094 0.000 0.848 359 D CB 2.130 42.883 40.800 -0.079 0.000 1.388 359 D HN 0.177 nan 8.370 nan 0.000 0.475 360 A N 2.818 125.368 122.820 -0.449 0.000 1.978 360 A HA 0.051 4.371 4.320 0.001 0.000 0.220 360 A C 1.700 179.206 177.584 -0.131 0.000 1.170 360 A CA 1.717 53.570 52.037 -0.307 0.000 0.636 360 A CB -0.553 18.212 19.000 -0.392 0.000 0.810 360 A HN 0.583 nan 8.150 nan 0.000 0.448 361 A N -1.135 121.610 122.820 -0.125 0.000 2.411 361 A HA 0.513 4.834 4.320 0.001 0.000 0.251 361 A C 1.219 178.770 177.584 -0.054 0.000 1.317 361 A CA 0.658 52.651 52.037 -0.073 0.000 0.904 361 A CB -0.125 18.835 19.000 -0.068 0.000 0.993 361 A HN 0.276 nan 8.150 nan 0.000 0.504 362 V N -1.381 118.499 119.914 -0.056 0.000 3.449 362 V HA -0.029 4.091 4.120 0.001 0.000 0.208 362 V C 2.045 178.103 176.094 -0.059 0.000 1.269 362 V CA 1.193 63.463 62.300 -0.050 0.000 1.301 362 V CB 0.256 32.049 31.823 -0.050 0.000 1.306 362 V HN 0.390 nan 8.190 nan 0.000 0.531 363 V N -0.713 119.147 119.914 -0.091 0.000 3.608 363 V HA 0.697 4.818 4.120 0.001 0.000 0.269 363 V C 0.804 176.888 176.094 -0.016 0.000 1.245 363 V CA 0.397 62.596 62.300 -0.168 0.000 1.138 363 V CB -0.694 30.788 31.823 -0.567 0.000 0.841 363 V HN 1.065 nan 8.190 nan 0.000 0.451 364 G N 0.433 109.249 108.800 0.028 0.000 2.911 364 G HA2 -0.138 3.822 3.960 0.001 0.000 0.686 364 G HA3 -0.138 3.822 3.960 0.001 0.000 0.686 364 G C -0.211 174.761 174.900 0.120 0.000 1.136 364 G CA 0.152 45.296 45.100 0.073 0.000 0.764 364 G HN 0.382 nan 8.290 nan 0.000 0.626 365 Q N 0.618 120.468 119.800 0.084 0.000 2.096 365 Q HA -0.167 4.173 4.340 0.001 0.000 0.208 365 Q C 2.337 178.435 176.000 0.162 0.000 0.993 365 Q CA 3.129 58.994 55.803 0.103 0.000 0.862 365 Q CB -0.220 28.556 28.738 0.062 0.000 0.915 365 Q HN 0.858 nan 8.270 nan 0.000 0.416 366 E N -0.769 119.510 120.200 0.131 0.000 2.038 366 E HA -0.259 4.092 4.350 0.001 0.000 0.195 366 E C 1.927 178.614 176.600 0.146 0.000 1.000 366 E CA 1.798 58.268 56.400 0.117 0.000 0.803 366 E CB -0.563 29.188 29.700 0.085 0.000 0.750 366 E HN 0.570 nan 8.360 nan 0.000 0.448 367 H N -0.780 118.336 119.070 0.077 0.000 2.289 367 H HA -0.232 4.324 4.556 0.001 0.000 0.294 367 H C 2.069 177.442 175.328 0.075 0.000 1.095 367 H CA 2.180 58.266 56.048 0.063 0.000 1.256 367 H CB -0.777 29.024 29.762 0.065 0.000 1.359 367 H HN 0.393 nan 8.280 nan 0.000 0.487 368 Y N 1.682 122.109 120.300 0.211 0.000 2.145 368 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 368 Y C 2.259 178.204 175.900 0.075 0.000 1.145 368 Y CA 2.039 60.212 58.100 0.122 0.000 1.148 368 Y CB -0.311 38.188 38.460 0.064 0.000 0.981 368 Y HN 0.211 nan 8.280 nan 0.000 0.507 369 D N -0.444 120.072 120.400 0.193 0.000 2.116 369 D HA -0.208 4.433 4.640 0.001 0.000 0.193 369 D C 2.383 178.677 176.300 -0.011 0.000 0.998 369 D CA 1.973 56.026 54.000 0.088 0.000 0.836 369 D CB -0.662 40.206 40.800 0.113 0.000 0.951 369 D HN 0.309 nan 8.370 nan 0.000 0.449 370 V N 1.199 121.111 119.914 -0.004 0.000 2.343 370 V HA -0.205 3.915 4.120 0.001 0.000 0.247 370 V C 2.467 178.508 176.094 -0.087 0.000 1.051 370 V CA 1.745 64.027 62.300 -0.029 0.000 1.036 370 V CB -0.863 30.938 31.823 -0.038 0.000 0.654 370 V HN 0.207 nan 8.190 nan 0.000 0.451 371 A N -0.454 122.288 122.820 -0.129 0.000 2.015 371 A HA -0.161 4.160 4.320 0.001 0.000 0.219 371 A C 2.438 179.900 177.584 -0.203 0.000 1.163 371 A CA 2.010 53.945 52.037 -0.170 0.000 0.646 371 A CB -0.471 18.464 19.000 -0.109 0.000 0.806 371 A HN 0.516 nan 8.150 nan 0.000 0.448 372 S N -0.593 114.950 115.700 -0.262 0.000 2.395 372 S HA -0.064 4.407 4.470 0.001 0.000 0.225 372 S C 1.957 176.492 174.600 -0.108 0.000 1.027 372 S CA 1.468 59.525 58.200 -0.239 0.000 0.965 372 S CB -0.106 62.916 63.200 -0.296 0.000 0.812 372 S HN 0.609 nan 8.310 nan 0.000 0.482 373 K N 1.846 122.205 120.400 -0.068 0.000 2.057 373 K HA 0.032 4.353 4.320 0.001 0.000 0.206 373 K C 1.746 178.344 176.600 -0.003 0.000 1.050 373 K CA 1.019 57.294 56.287 -0.019 0.000 0.935 373 K CB -0.646 31.858 32.500 0.006 0.000 0.715 373 K HN 0.132 nan 8.250 nan 0.000 0.439 374 V N 1.293 121.203 119.914 -0.008 0.000 2.392 374 V HA -0.283 3.838 4.120 0.001 0.000 0.249 374 V C 2.273 178.366 176.094 -0.002 0.000 1.059 374 V CA 2.034 64.346 62.300 0.019 0.000 1.051 374 V CB -0.525 31.278 31.823 -0.035 0.000 0.658 374 V HN 0.432 nan 8.190 nan 0.000 0.455 375 Q N -0.554 119.225 119.800 -0.035 0.000 2.123 375 Q HA -0.175 4.165 4.340 0.001 0.000 0.199 375 Q C 2.292 178.286 176.000 -0.010 0.000 0.966 375 Q CA 1.388 57.174 55.803 -0.029 0.000 0.845 375 Q CB -0.116 28.591 28.738 -0.051 0.000 0.907 375 Q HN 0.711 nan 8.270 nan 0.000 0.439 376 E N 0.195 120.388 120.200 -0.012 0.000 2.051 376 E HA -0.159 4.192 4.350 0.001 0.000 0.192 376 E C 2.011 178.621 176.600 0.017 0.000 0.991 376 E CA 1.628 58.029 56.400 0.002 0.000 0.799 376 E CB -0.090 29.610 29.700 -0.000 0.000 0.748 376 E HN 0.264 nan 8.360 nan 0.000 0.449 377 T N 1.635 116.201 114.554 0.020 0.000 2.803 377 T HA -0.147 4.204 4.350 0.001 0.000 0.269 377 T C 1.894 176.620 174.700 0.042 0.000 1.052 377 T CA 0.904 63.022 62.100 0.030 0.000 1.136 377 T CB -0.127 68.758 68.868 0.027 0.000 0.864 377 T HN 0.074 nan 8.240 nan 0.000 0.467 378 L N 0.337 121.582 121.223 0.036 0.000 2.022 378 L HA -0.017 4.324 4.340 0.001 0.000 0.204 378 L C 2.841 179.760 176.870 0.082 0.000 1.076 378 L CA 1.024 55.891 54.840 0.044 0.000 0.749 378 L CB -0.751 41.321 42.059 0.021 0.000 0.903 378 L HN 0.125 nan 8.230 nan 0.000 0.439 379 Q N 0.248 120.082 119.800 0.056 0.000 2.156 379 Q HA -0.284 4.056 4.340 0.001 0.000 0.211 379 Q C 2.110 178.153 176.000 0.071 0.000 0.995 379 Q CA 2.852 58.689 55.803 0.056 0.000 0.877 379 Q CB -0.823 27.932 28.738 0.027 0.000 0.920 379 Q HN 0.374 nan 8.270 nan 0.000 0.416 380 T N -1.080 113.514 114.554 0.067 0.000 2.778 380 T HA -0.253 4.097 4.350 0.001 0.000 0.269 380 T C 1.460 176.205 174.700 0.074 0.000 1.050 380 T CA 1.576 63.709 62.100 0.056 0.000 1.137 380 T CB -0.605 68.292 68.868 0.049 0.000 0.860 380 T HN 0.578 nan 8.240 nan 0.000 0.468 381 Y N 1.664 121.964 120.300 -0.001 0.000 2.070 381 Y HA -0.125 4.425 4.550 0.001 0.000 0.280 381 Y C 2.511 178.410 175.900 -0.001 0.000 1.148 381 Y CA 2.407 60.508 58.100 0.000 0.000 1.125 381 Y CB -0.409 38.053 38.460 0.004 0.000 0.975 381 Y HN 0.153 nan 8.280 nan 0.000 0.492 382 K N -0.834 119.656 120.400 0.151 0.000 2.218 382 K HA -0.213 4.108 4.320 0.001 0.000 0.205 382 K C 2.376 178.947 176.600 -0.049 0.000 1.046 382 K CA 1.654 57.973 56.287 0.054 0.000 0.933 382 K CB -0.336 32.215 32.500 0.086 0.000 0.728 382 K HN 0.347 nan 8.250 nan 0.000 0.454 383 S N -0.243 115.430 115.700 -0.045 0.000 2.460 383 S HA 0.072 4.543 4.470 0.001 0.000 0.226 383 S C 1.447 175.996 174.600 -0.084 0.000 1.057 383 S CA -0.135 58.034 58.200 -0.052 0.000 0.948 383 S CB -0.034 63.151 63.200 -0.025 0.000 0.822 383 S HN 0.375 nan 8.310 nan 0.000 0.512 384 L N 2.759 123.922 121.223 -0.099 0.000 2.554 384 L HA 0.092 4.433 4.340 0.001 0.000 0.226 384 L C 2.209 178.963 176.870 -0.193 0.000 1.137 384 L CA 1.097 55.871 54.840 -0.109 0.000 0.863 384 L CB -0.884 41.135 42.059 -0.067 0.000 0.985 384 L HN 0.622 nan 8.230 nan 0.000 0.451 385 Q N -1.427 118.181 119.800 -0.320 0.000 2.226 385 Q HA -0.267 4.073 4.340 0.001 0.000 0.204 385 Q C 1.409 177.271 176.000 -0.230 0.000 0.975 385 Q CA 1.739 57.273 55.803 -0.448 0.000 0.866 385 Q CB -0.395 27.988 28.738 -0.591 0.000 0.915 385 Q HN 0.264 nan 8.270 nan 0.000 0.440 386 D N 0.891 121.199 120.400 -0.152 0.000 2.218 386 D HA -0.106 4.535 4.640 0.001 0.000 0.204 386 D C 1.725 177.980 176.300 -0.075 0.000 0.976 386 D CA 0.680 54.623 54.000 -0.094 0.000 0.853 386 D CB 0.095 40.853 40.800 -0.069 0.000 0.939 386 D HN 0.302 nan 8.370 nan 0.000 0.481 387 I N 0.539 121.061 120.570 -0.080 0.000 2.439 387 I HA -0.140 4.030 4.170 0.001 0.000 0.251 387 I C 2.303 178.388 176.117 -0.053 0.000 1.139 387 I CA 0.534 61.800 61.300 -0.057 0.000 1.438 387 I CB -0.581 37.389 38.000 -0.049 0.000 1.085 387 I HN 0.082 nan 8.210 nan 0.000 0.427 388 I N 0.848 121.372 120.570 -0.077 0.000 2.500 388 I HA -0.140 4.030 4.170 0.001 0.000 0.252 388 I C 2.550 178.644 176.117 -0.038 0.000 1.142 388 I CA 0.894 62.161 61.300 -0.055 0.000 1.451 388 I CB -0.345 37.609 38.000 -0.076 0.000 1.093 388 I HN 0.057 nan 8.210 nan 0.000 0.430 389 A N 0.231 123.022 122.820 -0.050 0.000 2.119 389 A HA -0.032 4.288 4.320 0.001 0.000 0.216 389 A C 2.125 179.696 177.584 -0.021 0.000 1.152 389 A CA 1.015 53.035 52.037 -0.030 0.000 0.708 389 A CB -0.276 18.702 19.000 -0.036 0.000 0.805 389 A HN 0.361 nan 8.150 nan 0.000 0.460 390 I N -2.247 118.308 120.570 -0.025 0.000 3.708 390 I HA 0.254 4.425 4.170 0.001 0.000 0.302 390 I C 1.439 177.548 176.117 -0.013 0.000 1.255 390 I CA 0.848 62.137 61.300 -0.018 0.000 1.362 390 I CB 0.395 38.383 38.000 -0.021 0.000 1.100 390 I HN 0.248 nan 8.210 nan 0.000 0.434 391 L N -1.993 119.222 121.223 -0.014 0.000 2.627 391 L HA 0.494 4.834 4.340 0.001 0.000 0.253 391 L C 0.954 177.821 176.870 -0.005 0.000 1.042 391 L CA 0.243 55.078 54.840 -0.009 0.000 1.110 391 L CB 0.328 42.381 42.059 -0.009 0.000 2.151 391 L HN 0.204 nan 8.230 nan 0.000 0.539 392 G N 0.697 109.492 108.800 -0.008 0.000 2.378 392 G HA2 -0.204 3.756 3.960 0.001 0.000 0.198 392 G HA3 -0.204 3.756 3.960 0.001 0.000 0.198 392 G C -0.616 174.285 174.900 0.002 0.000 1.223 392 G CA -0.034 45.067 45.100 0.000 0.000 1.088 392 G HN -0.016 nan 8.290 nan 0.000 0.530 393 M N 1.684 121.292 119.600 0.013 0.000 3.428 393 M HA 0.385 4.865 4.480 0.001 0.000 0.229 393 M C -0.103 176.204 176.300 0.011 0.000 1.299 393 M CA -0.109 55.200 55.300 0.016 0.000 1.405 393 M CB -0.297 32.320 32.600 0.029 0.000 1.119 393 M HN 0.510 nan 8.290 nan 0.000 0.613 394 D N 0.048 120.451 120.400 0.006 0.000 2.403 394 D HA 0.039 4.680 4.640 0.001 0.000 0.280 394 D C 0.883 177.184 176.300 0.002 0.000 1.091 394 D CA 0.529 54.532 54.000 0.004 0.000 0.884 394 D CB 0.552 41.354 40.800 0.003 0.000 1.427 394 D HN 0.422 nan 8.370 nan 0.000 0.504 395 E N 0.401 120.600 120.200 -0.001 0.000 2.442 395 E HA 0.089 4.439 4.350 0.001 0.000 0.195 395 E C 0.349 176.948 176.600 -0.002 0.000 1.030 395 E CA -0.017 56.381 56.400 -0.003 0.000 0.869 395 E CB 0.360 30.056 29.700 -0.006 0.000 0.857 395 E HN 0.073 nan 8.360 nan 0.000 0.505 396 L N 2.325 123.548 121.223 0.001 0.000 2.584 396 L HA 0.025 4.365 4.340 0.001 0.000 0.272 396 L C 0.859 177.731 176.870 0.004 0.000 1.195 396 L CA 0.507 55.349 54.840 0.004 0.000 0.920 396 L CB -0.439 41.626 42.059 0.009 0.000 1.173 396 L HN 0.141 nan 8.230 nan 0.000 0.489 401 K N 0.715 121.123 120.400 0.013 0.000 2.243 401 K HA 0.052 4.372 4.320 0.001 0.000 0.201 401 K C 2.097 178.706 176.600 0.015 0.000 1.051 401 K CA 0.498 56.794 56.287 0.015 0.000 0.970 401 K CB 0.323 32.829 32.500 0.011 0.000 0.755 401 K HN 0.051 nan 8.250 nan 0.000 0.465 402 L N 0.503 121.733 121.223 0.012 0.000 2.270 402 L HA 0.023 4.363 4.340 0.001 0.000 0.210 402 L C 1.550 178.425 176.870 0.009 0.000 1.104 402 L CA 1.494 56.340 54.840 0.008 0.000 0.804 402 L CB 0.058 42.120 42.059 0.006 0.000 0.937 402 L HN 0.034 nan 8.230 nan 0.000 0.450 403 T N -2.119 112.444 114.554 0.015 0.000 3.035 403 T HA -0.038 4.312 4.350 0.001 0.000 0.259 403 T C 1.779 176.498 174.700 0.031 0.000 1.078 403 T CA 1.070 63.180 62.100 0.018 0.000 1.132 403 T CB 0.083 68.963 68.868 0.020 0.000 0.900 403 T HN 0.156 nan 8.240 nan 0.000 0.480 404 V N 2.793 122.732 119.914 0.041 0.000 2.809 404 V HA -0.121 4.000 4.120 0.001 0.000 0.256 404 V C 2.304 178.442 176.094 0.072 0.000 1.080 404 V CA 1.983 64.325 62.300 0.071 0.000 1.102 404 V CB -0.263 31.600 31.823 0.065 0.000 0.705 404 V HN 0.631 nan 8.190 nan 0.000 0.475 405 E N -0.470 119.752 120.200 0.037 0.000 2.250 405 E HA -0.075 4.276 4.350 0.001 0.000 0.192 405 E C 2.129 178.723 176.600 -0.010 0.000 0.986 405 E CA 0.539 56.952 56.400 0.021 0.000 0.849 405 E CB -0.535 29.173 29.700 0.014 0.000 0.797 405 E HN 0.464 nan 8.360 nan 0.000 0.482 406 R N 0.609 121.097 120.500 -0.019 0.000 2.293 406 R HA 0.102 4.443 4.340 0.001 0.000 0.219 406 R C 2.035 178.302 176.300 -0.055 0.000 1.091 406 R CA 0.882 56.950 56.100 -0.053 0.000 1.004 406 R CB -0.272 30.003 30.300 -0.043 0.000 0.865 406 R HN 0.344 nan 8.270 nan 0.000 0.469 407 A N 1.190 123.989 122.820 -0.035 0.000 1.930 407 A HA -0.118 4.203 4.320 0.001 0.000 0.217 407 A C 1.795 179.305 177.584 -0.123 0.000 1.175 407 A CA 0.928 52.919 52.037 -0.077 0.000 0.627 407 A CB -0.110 18.841 19.000 -0.082 0.000 0.815 407 A HN 0.206 nan 8.150 nan 0.000 0.443 408 R N -1.177 119.269 120.500 -0.092 0.000 2.320 408 R HA 0.142 4.482 4.340 0.001 0.000 0.211 408 R C 1.569 177.841 176.300 -0.047 0.000 0.931 408 R CA 0.811 56.867 56.100 -0.074 0.000 1.071 408 R CB 0.062 30.340 30.300 -0.036 0.000 1.025 408 R HN 0.518 nan 8.270 nan 0.000 0.495 409 K N 0.133 120.482 120.400 -0.086 0.000 2.362 409 K HA 0.158 4.478 4.320 0.001 0.000 0.203 409 K C 1.704 178.185 176.600 -0.199 0.000 1.198 409 K CA -0.066 56.123 56.287 -0.164 0.000 0.908 409 K CB 0.537 32.881 32.500 -0.260 0.000 1.236 409 K HN -0.100 nan 8.250 nan 0.000 0.487 410 I N 2.082 122.563 120.570 -0.147 0.000 2.202 410 I HA -0.237 3.933 4.170 0.001 0.000 0.242 410 I C 2.416 178.584 176.117 0.086 0.000 1.091 410 I CA 1.539 62.814 61.300 -0.041 0.000 1.368 410 I CB -0.947 37.082 38.000 0.048 0.000 1.058 410 I HN 0.432 nan 8.210 nan 0.000 0.410 411 Q N 0.612 120.434 119.800 0.038 0.000 2.181 411 Q HA -0.232 4.109 4.340 0.001 0.000 0.205 411 Q C 2.247 178.302 176.000 0.091 0.000 0.980 411 Q CA 1.662 57.492 55.803 0.044 0.000 0.862 411 Q CB 0.105 28.823 28.738 -0.033 0.000 0.905 411 Q HN 0.235 nan 8.270 nan 0.000 0.429 412 R N -0.770 119.801 120.500 0.119 0.000 2.119 412 R HA -0.036 4.304 4.340 0.001 0.000 0.222 412 R C 1.632 178.088 176.300 0.260 0.000 1.088 412 R CA 0.819 57.056 56.100 0.229 0.000 0.984 412 R CB -0.423 30.036 30.300 0.265 0.000 0.884 412 R HN 0.263 nan 8.270 nan 0.000 0.447 413 F N 0.304 120.275 119.950 0.036 0.000 2.604 413 F HA 0.075 4.602 4.527 0.001 0.000 0.298 413 F C 1.165 177.014 175.800 0.082 0.000 1.131 413 F CA 0.673 58.685 58.000 0.020 0.000 1.457 413 F CB 0.018 38.886 39.000 -0.220 0.000 1.095 413 F HN -0.062 nan 8.300 nan 0.000 0.574 414 L N -0.157 121.098 121.223 0.053 0.000 2.376 414 L HA -0.050 4.291 4.340 0.001 0.000 0.219 414 L C 1.342 178.168 176.870 -0.074 0.000 1.133 414 L CA 0.455 55.301 54.840 0.010 0.000 0.816 414 L CB -0.804 41.305 42.059 0.083 0.000 0.933 414 L HN 0.134 nan 8.230 nan 0.000 0.449 415 S N 0.049 115.702 115.700 -0.079 0.000 2.533 415 S HA 0.177 4.647 4.470 0.001 0.000 0.282 415 S C -0.310 174.154 174.600 -0.226 0.000 1.304 415 S CA -0.519 57.604 58.200 -0.127 0.000 1.063 415 S CB 1.287 64.370 63.200 -0.194 0.000 0.881 415 S HN 0.298 nan 8.310 nan 0.000 0.493 416 Q N 2.701 122.331 119.800 -0.283 0.000 2.337 416 Q HA 0.536 4.877 4.340 0.001 0.000 0.270 416 Q C -3.000 172.512 176.000 -0.813 0.000 1.043 416 Q CA -2.407 53.130 55.803 -0.443 0.000 0.794 416 Q CB 1.941 30.464 28.738 -0.358 0.000 1.281 416 Q HN 0.414 nan 8.270 nan 0.000 0.446 417 P HA 0.234 nan 4.420 nan 0.000 0.275 417 P C -1.311 175.593 177.300 -0.660 0.000 1.228 417 P CA 0.069 62.845 63.100 -0.540 0.000 0.786 417 P CB 0.424 31.974 31.700 -0.249 0.000 0.927 418 F N -0.177 119.762 119.950 -0.018 0.000 2.598 418 F HA 0.606 5.134 4.527 0.001 0.000 0.327 418 F C 1.204 176.999 175.800 -0.008 0.000 1.057 418 F CA -0.905 57.085 58.000 -0.016 0.000 0.957 418 F CB 0.804 39.797 39.000 -0.013 0.000 1.278 418 F HN 0.244 nan 8.300 nan 0.000 0.484 419 A N 0.355 123.295 122.820 0.200 0.000 2.095 419 A HA 0.196 4.516 4.320 0.001 0.000 0.212 419 A C 1.677 179.318 177.584 0.096 0.000 1.162 419 A CA 0.664 52.764 52.037 0.104 0.000 0.753 419 A CB -0.560 18.477 19.000 0.061 0.000 0.840 419 A HN 0.547 nan 8.150 nan 0.000 0.468 420 V N -0.052 119.925 119.914 0.105 0.000 2.379 420 V HA -0.055 4.065 4.120 0.001 0.000 0.245 420 V C 1.911 178.083 176.094 0.131 0.000 1.044 420 V CA 1.515 63.855 62.300 0.067 0.000 1.036 420 V CB -0.777 31.043 31.823 -0.005 0.000 0.664 420 V HN 0.514 nan 8.190 nan 0.000 0.453 421 A N -0.036 122.905 122.820 0.200 0.000 3.126 421 A HA 0.332 4.652 4.320 0.001 0.000 0.268 421 A C 1.266 179.008 177.584 0.264 0.000 1.605 421 A CA -0.057 52.185 52.037 0.343 0.000 1.305 421 A CB -0.198 18.981 19.000 0.299 0.000 1.160 421 A HN 0.393 nan 8.150 nan 0.000 0.609 422 E N 0.332 120.621 120.200 0.148 0.000 2.318 422 E HA -0.050 4.301 4.350 0.001 0.000 0.193 422 E C 1.329 177.936 176.600 0.011 0.000 0.998 422 E CA 1.337 57.778 56.400 0.069 0.000 0.859 422 E CB 0.179 29.899 29.700 0.033 0.000 0.812 422 E HN 0.574 nan 8.360 nan 0.000 0.492 423 V N -1.053 118.817 119.914 -0.073 0.000 3.415 423 V HA 0.256 4.376 4.120 0.001 0.000 0.325 423 V C 0.765 176.610 176.094 -0.416 0.000 1.313 423 V CA 0.286 62.441 62.300 -0.242 0.000 1.228 423 V CB -0.850 30.774 31.823 -0.333 0.000 1.131 423 V HN 0.050 nan 8.190 nan 0.000 0.433 424 F N 1.152 121.091 119.950 -0.018 0.000 2.577 424 F HA 0.192 4.719 4.527 0.001 0.000 0.276 424 F C 2.349 178.115 175.800 -0.056 0.000 1.032 424 F CA 1.200 59.177 58.000 -0.038 0.000 1.297 424 F CB 0.212 39.169 39.000 -0.071 0.000 1.061 424 F HN 0.308 nan 8.300 nan 0.000 0.680 425 T N -4.862 109.765 114.554 0.121 0.000 2.989 425 T HA 0.414 4.764 4.350 0.001 0.000 0.250 425 T C 1.767 176.490 174.700 0.038 0.000 0.981 425 T CA 0.664 62.795 62.100 0.053 0.000 0.980 425 T CB 0.457 69.329 68.868 0.007 0.000 1.133 425 T HN 0.376 nan 8.240 nan 0.000 0.489 426 G N 1.982 110.802 108.800 0.035 0.000 2.179 426 G HA2 -0.197 3.763 3.960 0.001 0.000 0.260 426 G HA3 -0.197 3.763 3.960 0.001 0.000 0.260 426 G C 0.030 174.942 174.900 0.020 0.000 0.977 426 G CA 0.197 45.309 45.100 0.020 0.000 0.641 426 G HN 0.715 nan 8.290 nan 0.000 0.533 427 I N 2.148 122.731 120.570 0.022 0.000 2.352 427 I HA 0.278 4.448 4.170 0.001 0.000 0.290 427 I C -1.794 174.326 176.117 0.005 0.000 1.036 427 I CA -2.186 59.122 61.300 0.013 0.000 1.336 427 I CB 1.036 39.040 38.000 0.007 0.000 1.407 427 I HN -0.151 nan 8.210 nan 0.000 0.497 428 P HA -0.008 nan 4.420 nan 0.000 0.264 428 P C 0.315 177.605 177.300 -0.016 0.000 1.183 428 P CA 0.053 63.154 63.100 0.002 0.000 0.763 428 P CB 0.454 32.155 31.700 0.002 0.000 0.807 429 G N 2.774 111.570 108.800 -0.006 0.000 2.572 429 G HA2 0.397 4.357 3.960 0.001 0.000 0.261 429 G HA3 0.397 4.357 3.960 0.001 0.000 0.261 429 G C -0.610 174.261 174.900 -0.048 0.000 1.197 429 G CA -0.326 44.754 45.100 -0.033 0.000 0.870 429 G HN 0.289 nan 8.290 nan 0.000 0.548 430 K N -0.096 120.247 120.400 -0.094 0.000 2.468 430 K HA 0.399 4.719 4.320 0.001 0.000 0.252 430 K C -1.465 175.097 176.600 -0.063 0.000 0.932 430 K CA -0.633 55.611 56.287 -0.072 0.000 0.794 430 K CB 2.611 35.058 32.500 -0.088 0.000 1.241 430 K HN 0.363 nan 8.250 nan 0.000 0.428 431 L N 3.125 124.333 121.223 -0.025 0.000 2.353 431 L HA 0.359 4.699 4.340 0.001 0.000 0.270 431 L C -0.904 175.960 176.870 -0.011 0.000 1.003 431 L CA -0.841 53.995 54.840 -0.007 0.000 0.862 431 L CB 1.262 43.329 42.059 0.014 0.000 1.221 431 L HN 0.256 nan 8.230 nan 0.000 0.430 432 V N 4.364 124.266 119.914 -0.019 0.000 2.785 432 V HA 0.485 4.605 4.120 0.001 0.000 0.300 432 V C 0.692 176.785 176.094 -0.001 0.000 1.062 432 V CA -0.634 61.660 62.300 -0.010 0.000 1.029 432 V CB 1.486 33.296 31.823 -0.021 0.000 1.024 432 V HN 0.770 nan 8.190 nan 0.000 0.477 433 R N 0.680 121.185 120.500 0.008 0.000 2.601 433 R HA 0.413 4.753 4.340 0.001 0.000 0.220 433 R C 1.009 177.322 176.300 0.022 0.000 1.329 433 R CA -0.804 55.304 56.100 0.013 0.000 1.043 433 R CB 0.121 30.431 30.300 0.017 0.000 1.807 433 R HN 0.534 nan 8.270 nan 0.000 0.537 434 L N 1.490 122.734 121.223 0.034 0.000 2.013 434 L HA -0.041 4.299 4.340 0.001 0.000 0.204 434 L C 1.896 178.795 176.870 0.049 0.000 1.081 434 L CA 1.831 56.706 54.840 0.059 0.000 0.751 434 L CB -0.513 41.594 42.059 0.080 0.000 0.901 434 L HN 0.408 nan 8.230 nan 0.000 0.440 435 K N -0.428 120.002 120.400 0.050 0.000 2.152 435 K HA -0.209 4.112 4.320 0.001 0.000 0.206 435 K C 1.927 178.544 176.600 0.029 0.000 1.048 435 K CA 1.396 57.708 56.287 0.040 0.000 0.933 435 K CB -0.403 32.124 32.500 0.044 0.000 0.721 435 K HN 0.479 nan 8.250 nan 0.000 0.447 436 D N 0.537 120.959 120.400 0.035 0.000 2.117 436 D HA -0.123 4.518 4.640 0.001 0.000 0.197 436 D C 1.442 177.787 176.300 0.075 0.000 0.987 436 D CA 1.377 55.407 54.000 0.049 0.000 0.829 436 D CB 0.140 40.967 40.800 0.045 0.000 0.961 436 D HN 0.132 nan 8.370 nan 0.000 0.460 437 T N 0.127 114.718 114.554 0.062 0.000 2.867 437 T HA -0.080 4.270 4.350 0.001 0.000 0.268 437 T C 2.198 176.971 174.700 0.121 0.000 1.057 437 T CA 0.896 63.064 62.100 0.113 0.000 1.136 437 T CB -0.225 68.649 68.868 0.011 0.000 0.874 437 T HN -0.004 nan 8.240 nan 0.000 0.466 438 V N 2.000 121.899 119.914 -0.026 0.000 2.237 438 V HA -0.138 3.982 4.120 0.001 0.000 0.245 438 V C 2.968 179.085 176.094 0.038 0.000 1.046 438 V CA 1.770 64.016 62.300 -0.090 0.000 1.007 438 V CB -1.285 30.430 31.823 -0.180 0.000 0.638 438 V HN 0.537 nan 8.190 nan 0.000 0.445 439 A N -0.935 121.912 122.820 0.045 0.000 2.121 439 A HA -0.172 4.148 4.320 0.001 0.000 0.218 439 A C 2.476 180.099 177.584 0.064 0.000 1.154 439 A CA 1.852 53.921 52.037 0.052 0.000 0.679 439 A CB -0.521 18.504 19.000 0.042 0.000 0.795 439 A HN 0.474 nan 8.150 nan 0.000 0.458 440 S N -1.749 114.023 115.700 0.119 0.000 2.395 440 S HA -0.003 4.467 4.470 0.001 0.000 0.225 440 S C 1.555 176.178 174.600 0.039 0.000 1.027 440 S CA 0.901 59.157 58.200 0.094 0.000 0.965 440 S CB -0.398 62.956 63.200 0.257 0.000 0.812 440 S HN 0.483 nan 8.310 nan 0.000 0.482 441 F N 2.721 122.688 119.950 0.029 0.000 2.270 441 F HA 0.147 4.675 4.527 0.001 0.000 0.295 441 F C 2.274 178.050 175.800 -0.041 0.000 1.087 441 F CA 1.179 59.185 58.000 0.010 0.000 1.365 441 F CB -0.319 38.697 39.000 0.027 0.000 1.056 441 F HN 0.262 nan 8.300 nan 0.000 0.506 442 K N 0.442 120.929 120.400 0.144 0.000 2.113 442 K HA -0.162 4.159 4.320 0.001 0.000 0.208 442 K C 2.134 178.757 176.600 0.038 0.000 1.047 442 K CA 1.557 57.889 56.287 0.076 0.000 0.928 442 K CB -0.892 31.643 32.500 0.059 0.000 0.716 442 K HN 0.177 nan 8.250 nan 0.000 0.446 443 A N 1.695 124.521 122.820 0.009 0.000 1.898 443 A HA -0.054 4.267 4.320 0.001 0.000 0.216 443 A C 2.438 180.036 177.584 0.023 0.000 1.181 443 A CA 1.528 53.582 52.037 0.028 0.000 0.620 443 A CB -0.636 18.375 19.000 0.018 0.000 0.819 443 A HN 0.152 nan 8.150 nan 0.000 0.442 444 V N 0.186 120.027 119.914 -0.121 0.000 2.427 444 V HA -0.097 4.024 4.120 0.001 0.000 0.248 444 V C 1.600 177.648 176.094 -0.076 0.000 1.051 444 V CA 0.935 63.138 62.300 -0.162 0.000 1.048 444 V CB -0.922 30.634 31.823 -0.445 0.000 0.666 444 V HN 0.434 nan 8.190 nan 0.000 0.456 448 K N 0.303 120.737 120.400 0.058 0.000 2.007 448 K HA -0.006 4.315 4.320 0.001 0.000 0.206 448 K C 0.474 177.091 176.600 0.029 0.000 1.047 448 K CA 0.964 57.285 56.287 0.056 0.000 0.937 448 K CB 0.059 32.635 32.500 0.127 0.000 0.718 448 K HN 0.442 nan 8.250 nan 0.000 0.438 449 Y N 1.337 121.621 120.300 -0.026 0.000 2.976 449 Y HA 0.003 4.554 4.550 0.001 0.000 0.389 449 Y C 0.606 176.523 175.900 0.028 0.000 1.072 449 Y CA -0.020 58.105 58.100 0.041 0.000 1.809 449 Y CB -0.212 38.318 38.460 0.117 0.000 1.736 449 Y HN 0.076 nan 8.280 nan 0.000 0.471 450 D N -0.442 120.003 120.400 0.075 0.000 2.349 450 D HA -0.074 4.567 4.640 0.001 0.000 0.214 450 D C 1.650 177.974 176.300 0.040 0.000 1.063 450 D CA 0.346 54.367 54.000 0.035 0.000 0.847 450 D CB 0.114 40.917 40.800 0.004 0.000 0.933 450 D HN 0.363 nan 8.370 nan 0.000 0.513 451 N N 0.492 119.213 118.700 0.034 0.000 2.216 451 N HA -0.111 4.630 4.740 0.001 0.000 0.183 451 N C 0.389 175.924 175.510 0.041 0.000 1.017 451 N CA 0.561 53.618 53.050 0.012 0.000 0.861 451 N CB -0.005 38.461 38.487 -0.035 0.000 0.986 451 N HN 0.099 nan 8.380 nan 0.000 0.428 452 I N 2.698 123.324 120.570 0.092 0.000 2.297 452 I HA 0.362 4.533 4.170 0.001 0.000 0.291 452 I C -2.425 173.790 176.117 0.164 0.000 1.033 452 I CA -2.353 59.009 61.300 0.103 0.000 1.253 452 I CB 0.414 38.449 38.000 0.058 0.000 1.396 452 I HN -0.101 nan 8.210 nan 0.000 0.476 453 P HA 0.314 nan 4.420 nan 0.000 0.282 453 P C 0.339 177.708 177.300 0.115 0.000 1.249 453 P CA -0.015 63.142 63.100 0.095 0.000 0.806 453 P CB 1.330 33.064 31.700 0.058 0.000 0.984 454 E N 1.115 121.381 120.200 0.110 0.000 3.213 454 E HA -0.333 4.018 4.350 0.001 0.000 0.374 454 E C -0.382 176.326 176.600 0.179 0.000 1.500 454 E CA 1.607 58.075 56.400 0.113 0.000 1.497 454 E CB -1.899 27.847 29.700 0.077 0.000 1.692 454 E HN 0.723 nan 8.360 nan 0.000 0.494 455 H N 0.747 119.857 119.070 0.066 0.000 2.886 455 H HA 0.452 5.008 4.556 0.001 0.000 0.329 455 H C 0.511 175.887 175.328 0.080 0.000 1.044 455 H CA 1.505 57.607 56.048 0.091 0.000 1.456 455 H CB 0.729 30.507 29.762 0.027 0.000 1.464 455 H HN 0.758 nan 8.280 nan 0.000 0.573 456 A N 3.662 126.220 122.820 -0.437 0.000 2.415 456 A HA -0.052 4.269 4.320 0.001 0.000 0.219 456 A C 0.273 177.451 177.584 -0.677 0.000 2.882 456 A CA 0.064 51.787 52.037 -0.523 0.000 1.551 456 A CB -0.958 17.771 19.000 -0.452 0.000 0.227 456 A HN 0.548 nan 8.150 nan 0.000 0.538 457 F N -0.996 118.869 119.950 -0.141 0.000 2.706 457 F HA 0.407 4.935 4.527 0.001 0.000 0.313 457 F C 0.329 176.225 175.800 0.159 0.000 1.096 457 F CA -0.443 57.588 58.000 0.052 0.000 1.219 457 F CB 0.431 39.424 39.000 -0.012 0.000 1.051 457 F HN 0.285 nan 8.300 nan 0.000 0.568 458 Y N 1.606 121.894 120.300 -0.021 0.000 2.365 458 Y HA 0.433 4.984 4.550 0.001 0.000 0.340 458 Y C 0.422 176.347 175.900 0.042 0.000 1.016 458 Y CA -1.506 56.620 58.100 0.045 0.000 1.196 458 Y CB 0.368 38.908 38.460 0.133 0.000 1.167 458 Y HN 0.181 nan 8.280 nan 0.000 0.509 459 M N 4.687 124.060 119.600 -0.379 0.000 2.852 459 M HA -0.160 4.321 4.480 0.001 0.000 0.176 459 M C -1.342 174.892 176.300 -0.110 0.000 1.160 459 M CA 1.229 56.351 55.300 -0.296 0.000 0.702 459 M CB -1.756 30.659 32.600 -0.307 0.000 1.193 459 M HN 0.397 nan 8.290 nan 0.000 0.775 460 V N -2.205 117.660 119.914 -0.082 0.000 3.160 460 V HA 1.077 5.198 4.120 0.001 0.000 0.310 460 V C 0.817 176.887 176.094 -0.040 0.000 1.181 460 V CA -0.428 61.857 62.300 -0.026 0.000 1.047 460 V CB 1.578 33.420 31.823 0.032 0.000 1.068 460 V HN 0.578 nan 8.190 nan 0.000 0.441 461 G N 0.527 109.320 108.800 -0.013 0.000 2.711 461 G HA2 0.470 4.431 3.960 0.001 0.000 0.186 461 G HA3 0.470 4.431 3.960 0.001 0.000 0.186 461 G C 0.732 175.648 174.900 0.027 0.000 1.635 461 G CA 0.122 45.212 45.100 -0.016 0.000 1.065 461 G HN 1.440 nan 8.290 nan 0.000 0.545 462 G N -0.881 107.949 108.800 0.049 0.000 2.792 462 G HA2 0.156 4.116 3.960 0.001 0.000 0.147 462 G HA3 0.156 4.116 3.960 0.001 0.000 0.147 462 G C 1.168 176.186 174.900 0.198 0.000 1.838 462 G CA 0.507 45.669 45.100 0.103 0.000 0.980 462 G HN 0.547 nan 8.290 nan 0.000 0.436 463 I N -0.756 119.885 120.570 0.119 0.000 3.708 463 I HA 0.190 4.360 4.170 0.001 0.000 0.302 463 I C 2.364 178.492 176.117 0.017 0.000 1.255 463 I CA 0.338 61.664 61.300 0.044 0.000 1.362 463 I CB 0.120 38.108 38.000 -0.020 0.000 1.100 463 I HN 0.466 nan 8.210 nan 0.000 0.434 464 E N 0.777 120.996 120.200 0.032 0.000 2.204 464 E HA -0.205 4.146 4.350 0.001 0.000 0.194 464 E C 1.090 177.696 176.600 0.010 0.000 0.989 464 E CA 1.274 57.688 56.400 0.023 0.000 0.824 464 E CB 0.017 29.730 29.700 0.023 0.000 0.756 464 E HN 0.529 nan 8.360 nan 0.000 0.477 465 D N 0.279 120.688 120.400 0.014 0.000 2.149 465 D HA -0.103 4.537 4.640 0.001 0.000 0.201 465 D C 1.937 178.216 176.300 -0.034 0.000 0.972 465 D CA 0.580 54.580 54.000 0.001 0.000 0.835 465 D CB -0.015 40.793 40.800 0.015 0.000 0.966 465 D HN -0.030 nan 8.370 nan 0.000 0.476 466 V N 0.483 120.362 119.914 -0.059 0.000 2.469 466 V HA -0.195 3.926 4.120 0.001 0.000 0.251 466 V C 2.352 178.340 176.094 -0.178 0.000 1.064 466 V CA 1.021 63.197 62.300 -0.206 0.000 1.066 466 V CB -0.463 31.148 31.823 -0.353 0.000 0.667 466 V HN 0.122 nan 8.190 nan 0.000 0.461 467 V N 0.263 120.135 119.914 -0.070 0.000 2.453 467 V HA -0.121 3.999 4.120 0.001 0.000 0.247 467 V C 2.548 178.614 176.094 -0.047 0.000 1.048 467 V CA 1.751 64.027 62.300 -0.041 0.000 1.049 467 V CB -0.862 30.962 31.823 0.001 0.000 0.672 467 V HN 0.555 nan 8.190 nan 0.000 0.457 468 A N -0.864 121.934 122.820 -0.037 0.000 2.123 468 A HA -0.007 4.314 4.320 0.001 0.000 0.214 468 A C 2.060 179.633 177.584 -0.020 0.000 1.152 468 A CA 0.744 52.769 52.037 -0.021 0.000 0.728 468 A CB -0.113 18.881 19.000 -0.009 0.000 0.814 468 A HN 0.375 nan 8.150 nan 0.000 0.464 469 K N -0.553 119.819 120.400 -0.046 0.000 2.361 469 K HA 0.307 4.628 4.320 0.001 0.000 0.194 469 K C 1.609 178.186 176.600 -0.038 0.000 1.032 469 K CA 0.879 57.152 56.287 -0.024 0.000 1.048 469 K CB 0.092 32.553 32.500 -0.065 0.000 0.842 469 K HN 0.382 nan 8.250 nan 0.000 0.526 470 A N 1.174 123.942 122.820 -0.087 0.000 2.132 470 A HA -0.010 4.311 4.320 0.001 0.000 0.213 470 A C 1.773 179.337 177.584 -0.034 0.000 1.154 470 A CA 0.553 52.540 52.037 -0.082 0.000 0.753 470 A CB 0.095 19.016 19.000 -0.132 0.000 0.826 470 A HN 0.056 nan 8.150 nan 0.000 0.469 471 E N 1.247 121.432 120.200 -0.025 0.000 2.015 471 E HA -0.098 4.253 4.350 0.001 0.000 0.191 471 E C 0.292 176.892 176.600 -0.000 0.000 0.991 471 E CA 0.771 57.162 56.400 -0.014 0.000 0.802 471 E CB -0.387 29.306 29.700 -0.013 0.000 0.759 471 E HN 0.511 nan 8.360 nan 0.000 0.447 472 K N 2.168 122.575 120.400 0.011 0.000 2.034 472 K HA 0.090 4.411 4.320 0.001 0.000 0.225 472 K C -0.088 176.527 176.600 0.024 0.000 1.190 472 K CA -0.093 56.205 56.287 0.017 0.000 1.152 472 K CB -0.628 31.887 32.500 0.025 0.000 1.300 472 K HN 0.069 nan 8.250 nan 0.000 0.268 473 L N 2.251 123.483 121.223 0.014 0.000 2.640 473 L HA -0.118 4.222 4.340 0.001 0.000 0.280 473 L C 0.775 177.651 176.870 0.011 0.000 1.229 473 L CA 0.024 54.873 54.840 0.015 0.000 0.919 473 L CB -0.083 41.979 42.059 0.006 0.000 1.168 473 L HN 0.559 nan 8.230 nan 0.000 0.496 474 A N 0.000 122.831 122.820 0.018 0.000 2.254 474 A HA 0.000 4.321 4.320 0.001 0.000 0.244 474 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 474 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 474 A HN 0.000 nan 8.150 nan 0.000 0.486