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 2w8h_1_A DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LXPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.118 176.117 0.002 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.369 nan 4.420 nan 0.000 0.258 25 P C 0.246 177.548 177.300 0.003 0.000 1.563 25 P CA 0.444 63.546 63.100 0.003 0.000 1.241 25 P CB 0.004 31.706 31.700 0.003 0.000 1.811 26 G N 1.207 110.008 108.800 0.003 0.000 2.439 26 G HA2 0.107 4.063 3.960 -0.005 0.000 0.186 26 G HA3 0.107 4.063 3.960 -0.005 0.000 0.186 26 G C -1.698 173.204 174.900 0.003 0.000 1.260 26 G CA -0.630 44.472 45.100 0.003 0.000 1.020 26 G HN 0.369 nan 8.290 nan 0.000 0.470 27 Q N -1.184 118.618 119.800 0.003 0.000 2.605 27 Q HA 0.654 4.991 4.340 -0.005 0.000 0.296 27 Q C -0.667 175.334 176.000 0.002 0.000 1.056 27 Q CA -0.622 55.182 55.803 0.003 0.000 0.778 27 Q CB 2.770 31.510 28.738 0.003 0.000 1.497 27 Q HN 1.542 nan 8.270 nan 0.000 0.443 28 G N 0.578 109.379 108.800 0.002 0.000 2.658 28 G HA2 0.482 4.438 3.960 -0.005 0.000 0.301 28 G HA3 0.482 4.438 3.960 -0.005 0.000 0.301 28 G C -2.266 172.634 174.900 0.001 0.000 1.481 28 G CA -0.499 44.602 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.144 123.367 121.223 0.000 0.000 2.409 29 L HA 0.663 4.999 4.340 -0.005 0.000 0.272 29 L C -0.899 175.971 176.870 -0.001 0.000 0.980 29 L CA -0.991 53.849 54.840 -0.000 0.000 0.826 29 L CB 2.112 44.171 42.059 -0.000 0.000 1.268 29 L HN 0.816 nan 8.230 nan 0.000 0.407 30 N N 0.840 119.539 118.700 -0.001 0.000 2.701 30 N HA 0.512 5.249 4.740 -0.005 0.000 0.290 30 N C -0.565 174.945 175.510 -0.001 0.000 1.338 30 N CA -0.404 52.645 53.050 -0.001 0.000 0.799 30 N CB 1.675 40.161 38.487 -0.002 0.000 1.491 30 N HN 0.299 nan 8.380 nan 0.000 0.540 31 S N -1.729 113.970 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.760 4.470 -0.005 0.000 0.251 31 S C 0.234 174.833 174.600 -0.001 0.000 1.021 31 S CA -0.461 57.738 58.200 -0.001 0.000 1.067 31 S CB -0.533 62.668 63.200 0.001 0.000 1.002 31 S HN 0.309 nan 8.310 nan 0.000 0.574 32 L N 1.188 122.410 121.223 -0.002 0.000 2.298 32 L HA 0.419 4.756 4.340 -0.005 0.000 0.209 32 L C 2.571 179.440 176.870 -0.002 0.000 1.084 32 L CA 1.102 55.941 54.840 -0.002 0.000 0.816 32 L CB -0.281 41.776 42.059 -0.003 0.000 0.967 32 L HN 0.253 nan 8.230 nan 0.000 0.460 33 R N -0.281 120.218 120.500 -0.002 0.000 2.299 33 R HA 0.066 4.403 4.340 -0.005 0.000 0.197 33 R C 0.185 176.484 176.300 -0.001 0.000 0.971 33 R CA 0.253 56.352 56.100 -0.002 0.000 1.030 33 R CB 0.151 30.450 30.300 -0.001 0.000 0.932 33 R HN 0.301 nan 8.270 nan 0.000 0.477 34 K N 0.645 121.045 120.400 -0.001 0.000 2.106 34 K HA 0.126 4.442 4.320 -0.005 0.000 0.246 34 K C -0.204 176.396 176.600 -0.001 0.000 0.987 34 K CA -0.785 55.502 56.287 -0.001 0.000 0.904 34 K CB 0.665 33.164 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.265 119.965 118.700 -0.000 0.000 2.555 35 N HA 0.055 4.792 4.740 -0.005 0.000 0.244 35 N C -1.117 174.394 175.510 0.001 0.000 1.114 35 N CA -0.199 52.851 53.050 0.000 0.000 0.963 35 N CB 0.311 38.798 38.487 -0.000 0.000 1.276 35 N HN 0.248 nan 8.380 nan 0.000 0.510 36 V N 4.406 124.321 119.914 0.002 0.000 2.302 36 V HA 0.049 4.166 4.120 -0.005 0.000 0.244 36 V C 0.391 176.487 176.094 0.005 0.000 1.160 36 V CA -0.552 61.750 62.300 0.004 0.000 1.127 36 V CB -0.135 31.690 31.823 0.004 0.000 1.253 36 V HN 0.303 nan 8.190 nan 0.000 0.496 37 V N 5.004 124.921 119.914 0.005 0.000 2.493 37 V HA 0.023 4.139 4.120 -0.005 0.000 0.292 37 V C 0.961 177.061 176.094 0.009 0.000 1.016 37 V CA 0.080 62.383 62.300 0.005 0.000 1.097 37 V CB 0.179 32.004 31.823 0.003 0.000 0.947 37 V HN 0.730 nan 8.190 nan 0.000 0.479 38 E N 4.836 125.041 120.200 0.008 0.000 2.366 38 E HA 0.467 4.814 4.350 -0.005 0.000 0.266 38 E C -0.533 176.075 176.600 0.013 0.000 1.051 38 E CA -0.161 56.246 56.400 0.012 0.000 0.884 38 E CB 1.552 31.257 29.700 0.009 0.000 1.006 38 E HN 0.473 nan 8.360 nan 0.000 0.417 39 L N 2.263 123.498 121.223 0.021 0.000 2.309 39 L HA 0.294 4.631 4.340 -0.005 0.000 0.261 39 L C -1.728 175.156 176.870 0.023 0.000 1.021 39 L CA -2.093 52.758 54.840 0.018 0.000 0.823 39 L CB 1.597 43.667 42.059 0.018 0.000 1.366 39 L HN 0.215 nan 8.230 nan 0.000 0.423 40 P HA -0.163 nan 4.420 nan 0.000 0.219 40 P C -0.088 177.230 177.300 0.030 0.000 1.144 40 P CA 1.312 64.422 63.100 0.017 0.000 0.806 40 P CB 0.017 31.724 31.700 0.010 0.000 0.771 41 D N -3.238 117.189 120.400 0.045 0.000 2.908 41 D HA 0.110 4.747 4.640 -0.005 0.000 0.361 41 D C 0.491 176.885 176.300 0.157 0.000 1.416 41 D CA -0.186 53.865 54.000 0.084 0.000 0.796 41 D CB -0.548 40.294 40.800 0.070 0.000 1.185 41 D HN -0.172 nan 8.370 nan 0.000 0.451 42 S N 0.764 116.534 115.700 0.116 0.000 2.447 42 S HA -0.108 4.359 4.470 -0.005 0.000 0.233 42 S C 0.991 175.657 174.600 0.111 0.000 1.006 42 S CA 1.091 59.376 58.200 0.142 0.000 0.957 42 S CB -0.039 63.202 63.200 0.068 0.000 0.773 42 S HN 0.542 nan 8.310 nan 0.000 0.507 43 D N 0.691 121.124 120.400 0.054 0.000 2.491 43 D HA 0.014 4.651 4.640 -0.005 0.000 0.228 43 D C 0.184 176.439 176.300 -0.074 0.000 1.183 43 D CA -0.744 53.226 54.000 -0.051 0.000 0.827 43 D CB -1.221 39.559 40.800 -0.034 0.000 0.989 43 D HN 0.524 nan 8.370 nan 0.000 0.494 44 Y N -0.475 119.815 120.300 -0.017 0.000 2.811 44 Y HA 0.210 4.756 4.550 -0.006 0.000 0.334 44 Y C 0.210 176.097 175.900 -0.021 0.000 1.247 44 Y CA -0.719 57.370 58.100 -0.018 0.000 1.526 44 Y CB 0.383 38.831 38.460 -0.019 0.000 1.284 44 Y HN -0.225 nan 8.280 nan 0.000 0.586 45 D N 5.182 125.609 120.400 0.046 0.000 2.479 45 D HA 0.036 4.673 4.640 -0.005 0.000 0.218 45 D C 0.699 177.043 176.300 0.073 0.000 1.131 45 D CA -0.346 53.643 54.000 -0.019 0.000 0.916 45 D CB 0.677 41.469 40.800 -0.013 0.000 1.022 45 D HN 0.768 nan 8.370 nan 0.000 0.515 46 L N 3.647 124.927 121.223 0.096 0.000 2.021 46 L HA -0.203 4.133 4.340 -0.005 0.000 0.215 46 L C 1.226 178.133 176.870 0.063 0.000 1.074 46 L CA 1.979 56.923 54.840 0.174 0.000 0.760 46 L CB -0.201 41.951 42.059 0.154 0.000 0.889 46 L HN 0.299 nan 8.230 nan 0.000 0.433 47 D N -0.803 119.604 120.400 0.012 0.000 2.371 47 D HA -0.075 4.562 4.640 -0.005 0.000 0.221 47 D C 1.510 177.807 176.300 -0.005 0.000 0.986 47 D CA 0.524 54.519 54.000 -0.008 0.000 0.899 47 D CB 0.053 40.837 40.800 -0.026 0.000 0.902 47 D HN 0.388 nan 8.370 nan 0.000 0.530 48 K N 0.038 120.444 120.400 0.009 0.000 2.358 48 K HA 0.224 4.540 4.320 -0.005 0.000 0.197 48 K C 1.278 177.888 176.600 0.016 0.000 1.025 48 K CA -0.041 56.250 56.287 0.007 0.000 1.104 48 K CB 1.043 33.548 32.500 0.007 0.000 0.855 48 K HN 0.204 nan 8.250 nan 0.000 0.531 49 L N 0.961 122.200 121.223 0.026 0.000 2.959 49 L HA 0.162 4.498 4.340 -0.005 0.000 0.259 49 L C 0.241 177.123 176.870 0.019 0.000 1.185 49 L CA -0.308 54.548 54.840 0.027 0.000 0.998 49 L CB 0.877 42.961 42.059 0.041 0.000 1.337 49 L HN -0.201 nan 8.230 nan 0.000 0.555 50 V N -3.957 115.964 119.914 0.011 0.000 3.074 50 V HA 0.639 4.756 4.120 -0.005 0.000 0.314 50 V C -1.031 175.058 176.094 -0.008 0.000 1.117 50 V CA -0.745 61.561 62.300 0.010 0.000 1.014 50 V CB 2.287 34.113 31.823 0.005 0.000 1.057 50 V HN 0.067 nan 8.190 nan 0.000 0.438 51 N N 1.379 120.081 118.700 0.004 0.000 2.524 51 N HA 0.526 5.263 4.740 -0.005 0.000 0.261 51 N C -0.768 174.683 175.510 -0.098 0.000 0.998 51 N CA -0.225 52.791 53.050 -0.057 0.000 0.915 51 N CB 1.699 40.219 38.487 0.055 0.000 1.187 51 N HN 0.667 nan 8.380 nan 0.000 0.507 52 V N 2.705 122.509 119.914 -0.182 0.000 2.583 52 V HA 0.334 4.451 4.120 -0.005 0.000 0.287 52 V C -0.540 175.380 176.094 -0.290 0.000 1.051 52 V CA -0.176 62.054 62.300 -0.116 0.000 1.010 52 V CB -0.040 31.769 31.823 -0.024 0.000 0.988 52 V HN 0.455 nan 8.190 nan 0.000 0.478 53 Y N 4.263 124.484 120.300 -0.131 0.000 2.391 53 Y HA 0.453 5.006 4.550 0.006 0.000 0.341 53 Y C -2.381 173.524 175.900 0.009 0.000 0.965 53 Y CA -2.697 55.371 58.100 -0.053 0.000 1.067 53 Y CB 2.166 40.598 38.460 -0.046 0.000 1.199 53 Y HN 0.474 nan 8.280 nan 0.000 0.450 54 P HA 0.064 nan 4.420 nan 0.000 0.271 54 P C -0.348 177.021 177.300 0.116 0.000 1.220 54 P CA -0.191 62.960 63.100 0.086 0.000 0.768 54 P CB 0.609 32.340 31.700 0.052 0.000 0.848 55 M N 3.980 123.603 119.600 0.039 0.000 2.685 55 M HA 0.080 4.557 4.480 -0.005 0.000 0.316 55 M C -0.103 176.202 176.300 0.009 0.000 1.523 55 M CA 0.273 55.571 55.300 -0.003 0.000 1.472 55 M CB -0.669 31.833 32.600 -0.163 0.000 1.525 55 M HN 0.367 nan 8.290 nan 0.000 0.471 56 T N 1.764 116.352 114.554 0.056 0.000 2.925 56 T HA 0.530 4.877 4.350 -0.005 0.000 0.285 56 T C -2.199 172.530 174.700 0.049 0.000 1.021 56 T CA -1.905 60.223 62.100 0.047 0.000 1.042 56 T CB 1.390 70.295 68.868 0.061 0.000 1.037 56 T HN 0.310 nan 8.240 nan 0.000 0.481 57 P HA 0.012 nan 4.420 nan 0.000 0.218 57 P C 1.612 178.937 177.300 0.041 0.000 1.146 57 P CA 1.156 64.277 63.100 0.034 0.000 0.813 57 P CB -0.254 31.460 31.700 0.024 0.000 0.778 58 G N -0.781 108.047 108.800 0.047 0.000 2.551 58 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 58 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 58 G C 1.348 176.285 174.900 0.062 0.000 1.137 58 G CA 0.105 45.234 45.100 0.049 0.000 0.798 58 G HN 0.242 nan 8.290 nan 0.000 0.536 59 L N 0.705 121.977 121.223 0.081 0.000 2.109 59 L HA 0.116 4.452 4.340 -0.005 0.000 0.207 59 L C 2.410 179.332 176.870 0.086 0.000 1.086 59 L CA 1.172 56.073 54.840 0.102 0.000 0.760 59 L CB -0.191 41.958 42.059 0.149 0.000 0.910 59 L HN 0.033 nan 8.230 nan 0.000 0.437 60 I N -0.060 120.560 120.570 0.084 0.000 2.179 60 I HA -0.258 3.909 4.170 -0.005 0.000 0.242 60 I C 1.974 178.112 176.117 0.034 0.000 1.088 60 I CA 1.303 62.648 61.300 0.074 0.000 1.357 60 I CB -1.506 36.537 38.000 0.072 0.000 1.051 60 I HN 0.315 nan 8.210 nan 0.000 0.409 61 D N 0.247 120.666 120.400 0.032 0.000 2.309 61 D HA -0.183 4.453 4.640 -0.005 0.000 0.212 61 D C 2.144 178.453 176.300 0.015 0.000 0.968 61 D CA 0.740 54.752 54.000 0.019 0.000 0.882 61 D CB 0.098 40.911 40.800 0.022 0.000 0.918 61 D HN 0.508 nan 8.370 nan 0.000 0.503 62 Q N -0.195 119.618 119.800 0.022 0.000 2.107 62 Q HA 0.047 4.383 4.340 -0.005 0.000 0.195 62 Q C 2.272 178.269 176.000 -0.004 0.000 0.964 62 Q CA 0.277 56.090 55.803 0.017 0.000 0.833 62 Q CB 0.180 28.939 28.738 0.034 0.000 0.910 62 Q HN 0.200 nan 8.270 nan 0.000 0.465 63 L N 0.744 121.958 121.223 -0.016 0.000 2.217 63 L HA 0.006 4.343 4.340 -0.005 0.000 0.211 63 L C 1.253 178.076 176.870 -0.078 0.000 1.107 63 L CA 0.146 54.948 54.840 -0.064 0.000 0.783 63 L CB -0.276 41.714 42.059 -0.115 0.000 0.919 63 L HN 0.174 nan 8.230 nan 0.000 0.442 64 R N 2.061 122.529 120.500 -0.053 0.000 2.584 64 R HA -0.063 4.274 4.340 -0.005 0.000 0.315 64 R C -2.070 174.201 176.300 -0.048 0.000 0.863 64 R CA -1.007 55.063 56.100 -0.051 0.000 1.139 64 R CB 0.011 30.298 30.300 -0.022 0.000 0.880 64 R HN -0.054 nan 8.270 nan 0.000 0.413 65 P HA -0.065 nan 4.420 nan 0.000 0.265 65 P C -0.940 176.346 177.300 -0.024 0.000 1.187 65 P CA 0.125 63.196 63.100 -0.048 0.000 0.766 65 P CB 0.578 32.244 31.700 -0.056 0.000 0.820 66 E N 4.002 124.191 120.200 -0.018 0.000 2.265 66 E HA 0.164 4.511 4.350 -0.005 0.000 0.272 66 E C -1.922 174.677 176.600 -0.003 0.000 1.067 66 E CA -1.742 54.652 56.400 -0.009 0.000 0.900 66 E CB -0.715 28.980 29.700 -0.009 0.000 1.017 66 E HN 0.283 nan 8.360 nan 0.000 0.431 67 P HA -0.063 nan 4.420 nan 0.000 0.261 67 P C -1.169 176.128 177.300 -0.005 0.000 1.173 67 P CA 0.060 63.162 63.100 0.004 0.000 0.760 67 P CB 0.455 32.154 31.700 -0.001 0.000 0.783 68 V N 5.230 125.141 119.914 -0.005 0.000 2.334 68 V HA 0.225 4.342 4.120 -0.005 0.000 0.267 68 V C 0.755 176.809 176.094 -0.066 0.000 1.040 68 V CA -0.453 61.824 62.300 -0.040 0.000 0.866 68 V CB -0.064 31.722 31.823 -0.061 0.000 1.019 68 V HN 0.416 nan 8.190 nan 0.000 0.468 69 I N 2.031 122.566 120.570 -0.058 0.000 2.934 69 I HA 0.873 5.040 4.170 -0.005 0.000 0.315 69 I C 0.585 176.658 176.117 -0.074 0.000 0.997 69 I CA -0.811 60.454 61.300 -0.058 0.000 1.184 69 I CB 1.346 39.322 38.000 -0.040 0.000 1.400 69 I HN 0.503 nan 8.210 nan 0.000 0.549 70 A N 3.650 126.429 122.820 -0.068 0.000 2.444 70 A HA 0.438 4.755 4.320 -0.005 0.000 0.273 70 A C 0.115 177.665 177.584 -0.058 0.000 1.136 70 A CA -0.335 51.659 52.037 -0.070 0.000 0.799 70 A CB -0.142 18.821 19.000 -0.061 0.000 1.081 70 A HN 0.805 nan 8.150 nan 0.000 0.509 71 R N 1.598 122.060 120.500 -0.063 0.000 2.856 71 R HA 0.687 5.024 4.340 -0.005 0.000 0.258 71 R C -0.439 175.828 176.300 -0.056 0.000 1.066 71 R CA -0.618 55.449 56.100 -0.054 0.000 1.045 71 R CB 1.894 32.161 30.300 -0.054 0.000 1.178 71 R HN 0.649 nan 8.270 nan 0.000 0.499 72 S N 0.462 116.133 115.700 -0.049 0.000 2.621 72 S HA 0.303 4.770 4.470 -0.005 0.000 0.302 72 S C -0.664 173.904 174.600 -0.053 0.000 1.093 72 S CA -0.691 57.479 58.200 -0.049 0.000 1.017 72 S CB 1.255 64.431 63.200 -0.039 0.000 1.077 72 S HN 0.466 nan 8.310 nan 0.000 0.517 73 N N 1.755 120.420 118.700 -0.059 0.000 2.898 73 N HA 0.377 5.114 4.740 -0.005 0.000 0.245 73 N C -2.384 173.097 175.510 -0.048 0.000 1.185 73 N CA -2.097 50.914 53.050 -0.065 0.000 0.879 73 N CB 1.168 39.596 38.487 -0.099 0.000 1.157 73 N HN 0.150 nan 8.380 nan 0.000 0.503 74 P HA -0.025 nan 4.420 nan 0.000 0.221 74 P C 0.997 178.288 177.300 -0.015 0.000 1.150 74 P CA 0.933 64.020 63.100 -0.022 0.000 0.800 74 P CB 0.671 32.361 31.700 -0.016 0.000 0.787 75 Q N -0.619 119.171 119.800 -0.016 0.000 2.061 75 Q HA -0.155 4.182 4.340 -0.005 0.000 0.204 75 Q C 2.058 178.058 176.000 0.000 0.000 0.984 75 Q CA 1.295 57.097 55.803 -0.003 0.000 0.846 75 Q CB -1.421 27.316 28.738 -0.002 0.000 0.902 75 Q HN 0.162 nan 8.270 nan 0.000 0.421 76 L N 0.716 121.925 121.223 -0.024 0.000 2.017 76 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 76 L C 1.287 178.146 176.870 -0.018 0.000 1.073 76 L CA 1.959 56.783 54.840 -0.027 0.000 0.745 76 L CB -0.698 41.317 42.059 -0.072 0.000 0.894 76 L HN 0.169 nan 8.230 nan 0.000 0.432 77 D N -0.280 120.105 120.400 -0.025 0.000 2.228 77 D HA -0.180 4.457 4.640 -0.005 0.000 0.203 77 D C 1.762 178.062 176.300 0.000 0.000 0.988 77 D CA 0.994 54.983 54.000 -0.019 0.000 0.864 77 D CB -0.169 40.618 40.800 -0.022 0.000 0.928 77 D HN 0.452 nan 8.370 nan 0.000 0.469 78 N N 0.008 118.714 118.700 0.010 0.000 2.250 78 N HA -0.054 4.683 4.740 -0.005 0.000 0.181 78 N C 1.851 177.387 175.510 0.044 0.000 1.017 78 N CA 0.223 53.288 53.050 0.024 0.000 0.866 78 N CB -0.259 38.242 38.487 0.024 0.000 0.985 78 N HN 0.113 nan 8.380 nan 0.000 0.429 79 L N 1.210 122.465 121.223 0.053 0.000 2.017 79 L HA -0.059 4.278 4.340 -0.005 0.000 0.208 79 L C 2.203 179.138 176.870 0.108 0.000 1.073 79 L CA 1.144 56.039 54.840 0.091 0.000 0.745 79 L CB -0.964 41.158 42.059 0.104 0.000 0.894 79 L HN 0.139 nan 8.230 nan 0.000 0.432 80 L N -0.906 120.351 121.223 0.056 0.000 2.127 80 L HA -0.256 4.081 4.340 -0.005 0.000 0.211 80 L C 2.523 179.439 176.870 0.077 0.000 1.089 80 L CA 1.235 56.099 54.840 0.040 0.000 0.757 80 L CB -0.571 41.467 42.059 -0.037 0.000 0.899 80 L HN 0.279 nan 8.230 nan 0.000 0.434 81 K N 0.197 120.631 120.400 0.058 0.000 2.155 81 K HA -0.102 4.214 4.320 -0.005 0.000 0.203 81 K C 1.758 178.399 176.600 0.069 0.000 1.052 81 K CA 1.381 57.698 56.287 0.051 0.000 0.948 81 K CB 0.132 32.651 32.500 0.031 0.000 0.728 81 K HN 0.330 nan 8.250 nan 0.000 0.448 82 S N -0.821 114.929 115.700 0.084 0.000 2.602 82 S HA 0.071 4.537 4.470 -0.005 0.000 0.240 82 S C -0.102 174.550 174.600 0.088 0.000 0.992 82 S CA -0.871 57.372 58.200 0.071 0.000 0.971 82 S CB -0.326 62.906 63.200 0.053 0.000 0.855 82 S HN 0.257 nan 8.310 nan 0.000 0.481 83 Y N 2.688 122.996 120.300 0.014 0.000 2.610 83 Y HA 0.393 4.940 4.550 -0.005 0.000 0.332 83 Y C 0.289 176.209 175.900 0.033 0.000 1.201 83 Y CA 0.383 58.492 58.100 0.013 0.000 1.465 83 Y CB 0.338 38.790 38.460 -0.013 0.000 1.283 83 Y HN 0.464 nan 8.280 nan 0.000 0.563 84 E N 4.668 124.379 120.200 -0.815 0.000 2.366 84 E HA 0.235 4.582 4.350 -0.005 0.000 0.278 84 E C -2.264 173.995 176.600 -0.569 0.000 0.923 84 E CA -0.918 55.185 56.400 -0.495 0.000 0.761 84 E CB 1.284 30.865 29.700 -0.199 0.000 1.231 84 E HN 0.601 nan 8.360 nan 0.000 0.443 85 Y N 3.089 123.192 120.300 -0.328 0.000 2.360 85 Y HA 0.536 5.083 4.550 -0.005 0.000 0.337 85 Y C -0.930 174.942 175.900 -0.047 0.000 1.039 85 Y CA -0.586 57.427 58.100 -0.145 0.000 1.109 85 Y CB 1.008 39.505 38.460 0.061 0.000 1.201 85 Y HN 0.406 nan 8.280 nan 0.000 0.458 86 R N 7.199 127.255 120.500 -0.740 0.000 2.437 86 R HA 0.442 4.779 4.340 -0.005 0.000 0.310 86 R C -0.884 174.986 176.300 -0.716 0.000 0.955 86 R CA -0.961 54.828 56.100 -0.520 0.000 0.851 86 R CB 1.755 31.881 30.300 -0.290 0.000 1.161 86 R HN 0.744 nan 8.270 nan 0.000 0.446 87 I N 1.831 122.194 120.570 -0.345 0.000 2.845 87 I HA -0.018 4.149 4.170 -0.005 0.000 0.296 87 I C 1.091 177.113 176.117 -0.158 0.000 1.216 87 I CA 0.795 62.000 61.300 -0.159 0.000 1.438 87 I CB 0.335 38.318 38.000 -0.029 0.000 1.342 87 I HN 0.701 nan 8.210 nan 0.000 0.577 88 G N 4.567 113.314 108.800 -0.088 0.000 2.569 88 G HA2 0.545 4.502 3.960 -0.005 0.000 0.300 88 G HA3 0.545 4.502 3.960 -0.005 0.000 0.300 88 G C -0.898 173.977 174.900 -0.041 0.000 1.269 88 G CA -0.677 44.375 45.100 -0.080 0.000 0.959 88 G HN 0.364 nan 8.290 nan 0.000 0.478 89 V N 0.943 120.834 119.914 -0.038 0.000 2.617 89 V HA 0.379 4.496 4.120 -0.005 0.000 0.304 89 V C 1.656 177.725 176.094 -0.041 0.000 1.040 89 V CA 2.208 64.496 62.300 -0.020 0.000 1.149 89 V CB 0.413 32.234 31.823 -0.003 0.000 0.914 89 V HN 1.973 nan 8.190 nan 0.000 0.487 90 G N 3.959 112.721 108.800 -0.063 0.000 2.349 90 G HA2 -0.186 3.770 3.960 -0.005 0.000 0.213 90 G HA3 -0.186 3.770 3.960 -0.005 0.000 0.213 90 G C -0.026 174.738 174.900 -0.228 0.000 1.044 90 G CA -0.054 44.950 45.100 -0.160 0.000 0.633 90 G HN 0.675 nan 8.290 nan 0.000 0.506 91 D N 1.033 121.357 120.400 -0.127 0.000 2.548 91 D HA 0.370 5.007 4.640 -0.005 0.000 0.231 91 D C 0.666 176.856 176.300 -0.183 0.000 1.142 91 D CA 0.460 54.377 54.000 -0.140 0.000 0.866 91 D CB 1.337 42.099 40.800 -0.063 0.000 1.190 91 D HN 0.372 nan 8.370 nan 0.000 0.469 92 V N 3.256 123.042 119.914 -0.214 0.000 2.394 92 V HA 0.202 4.319 4.120 -0.005 0.000 0.282 92 V C 0.230 176.263 176.094 -0.101 0.000 1.031 92 V CA -0.881 61.344 62.300 -0.125 0.000 0.881 92 V CB 1.312 33.069 31.823 -0.109 0.000 0.982 92 V HN 0.286 nan 8.190 nan 0.000 0.451 93 L N 4.608 125.816 121.223 -0.025 0.000 2.379 93 L HA 0.531 4.867 4.340 -0.005 0.000 0.269 93 L C 0.014 176.873 176.870 -0.017 0.000 1.084 93 L CA -0.037 54.778 54.840 -0.040 0.000 0.802 93 L CB 1.271 43.323 42.059 -0.013 0.000 1.175 93 L HN 0.644 nan 8.230 nan 0.000 0.448 94 M N 3.116 122.690 119.600 -0.043 0.000 2.027 94 M HA 0.400 4.877 4.480 -0.005 0.000 0.329 94 M C -1.511 174.764 176.300 -0.041 0.000 0.971 94 M CA -0.584 54.697 55.300 -0.032 0.000 0.933 94 M CB 0.746 33.318 32.600 -0.048 0.000 1.392 94 M HN 0.223 nan 8.290 nan 0.000 0.394 95 V N 4.169 124.073 119.914 -0.018 0.000 2.364 95 V HA 0.360 4.477 4.120 -0.005 0.000 0.272 95 V C 0.188 176.252 176.094 -0.050 0.000 1.036 95 V CA -0.295 61.972 62.300 -0.055 0.000 0.880 95 V CB 1.133 32.889 31.823 -0.111 0.000 0.991 95 V HN 0.747 nan 8.190 nan 0.000 0.460 96 T N 4.847 119.325 114.554 -0.128 0.000 2.771 96 T HA 0.557 4.903 4.350 -0.005 0.000 0.281 96 T C -0.268 174.304 174.700 -0.213 0.000 0.982 96 T CA -0.336 61.600 62.100 -0.273 0.000 0.978 96 T CB 1.519 70.051 68.868 -0.561 0.000 0.930 96 T HN 0.367 nan 8.240 nan 0.000 0.447 97 V N 4.024 123.856 119.914 -0.136 0.000 2.357 97 V HA 0.285 4.402 4.120 -0.005 0.000 0.281 97 V C -0.101 176.072 176.094 0.132 0.000 1.015 97 V CA -1.314 61.038 62.300 0.086 0.000 0.827 97 V CB 0.748 32.666 31.823 0.159 0.000 1.018 97 V HN 0.850 nan 8.190 nan 0.000 0.432 98 W N 3.472 124.840 121.300 0.113 0.000 2.257 98 W HA 0.091 4.748 4.660 -0.005 0.000 0.337 98 W C 0.981 177.572 176.519 0.120 0.000 1.321 98 W CA 0.479 57.878 57.345 0.090 0.000 1.267 98 W CB 0.370 29.864 29.460 0.057 0.000 1.187 98 W HN 0.769 nan 8.180 nan 0.000 0.565 99 D N 0.535 121.063 120.400 0.213 0.000 3.006 99 D HA -0.198 4.439 4.640 -0.005 0.000 0.205 99 D C -0.473 175.638 176.300 -0.315 0.000 1.075 99 D CA 1.347 55.337 54.000 -0.016 0.000 1.000 99 D CB -1.379 39.415 40.800 -0.010 0.000 1.097 99 D HN 0.568 nan 8.370 nan 0.000 0.426 100 H N -1.715 117.400 119.070 0.075 0.000 2.429 100 H HA 0.260 4.813 4.556 -0.005 0.000 0.231 100 H C -1.943 173.399 175.328 0.023 0.000 1.416 100 H CA -1.163 54.923 56.048 0.064 0.000 1.443 100 H CB 1.253 31.076 29.762 0.102 0.000 1.591 100 H HN -0.078 nan 8.280 nan 0.000 0.507 101 P HA -0.192 nan 4.420 nan 0.000 0.220 101 P C 1.633 178.949 177.300 0.027 0.000 1.148 101 P CA 0.979 64.086 63.100 0.011 0.000 0.803 101 P CB 0.487 32.181 31.700 -0.010 0.000 0.782 102 E N 0.103 120.340 120.200 0.062 0.000 2.338 102 E HA -0.110 4.236 4.350 -0.005 0.000 0.197 102 E C 1.568 178.183 176.600 0.025 0.000 1.007 102 E CA 1.046 57.476 56.400 0.051 0.000 0.849 102 E CB -0.882 28.869 29.700 0.086 0.000 0.774 102 E HN 0.297 nan 8.360 nan 0.000 0.506 103 L N 0.364 121.619 121.223 0.054 0.000 2.347 103 L HA 0.044 4.380 4.340 -0.005 0.000 0.196 103 L C 2.524 179.403 176.870 0.015 0.000 1.072 103 L CA 1.061 55.904 54.840 0.005 0.000 0.817 103 L CB -0.612 41.494 42.059 0.078 0.000 1.029 103 L HN 0.006 nan 8.230 nan 0.000 0.478 104 T N -0.423 114.146 114.554 0.025 0.000 2.665 104 T HA -0.144 4.203 4.350 -0.005 0.000 0.268 104 T C 0.954 175.636 174.700 -0.031 0.000 1.035 104 T CA 1.924 64.008 62.100 -0.025 0.000 1.151 104 T CB -0.395 68.415 68.868 -0.097 0.000 0.862 104 T HN 0.416 nan 8.240 nan 0.000 0.438 105 T N -0.728 113.809 114.554 -0.028 0.000 3.317 105 T HA 0.425 4.771 4.350 -0.005 0.000 0.361 105 T C -2.499 172.191 174.700 -0.016 0.000 1.499 105 T CA -1.414 60.671 62.100 -0.026 0.000 1.529 105 T CB 1.520 70.364 68.868 -0.041 0.000 0.997 105 T HN 0.015 nan 8.240 nan 0.000 0.624 106 P HA 0.143 nan 4.420 nan 0.000 0.219 106 P C 1.039 178.332 177.300 -0.012 0.000 1.150 106 P CA 0.544 63.627 63.100 -0.029 0.000 0.814 106 P CB 0.089 31.755 31.700 -0.057 0.000 0.787 107 A N -1.139 121.681 122.820 -0.000 0.000 2.630 107 A HA 0.627 4.944 4.320 -0.005 0.000 0.290 107 A C 0.847 178.464 177.584 0.054 0.000 1.267 107 A CA 0.189 52.236 52.037 0.017 0.000 0.950 107 A CB -0.635 18.370 19.000 0.009 0.000 1.144 107 A HN 0.306 nan 8.150 nan 0.000 0.527 108 G N -0.433 108.398 108.800 0.051 0.000 2.660 108 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.247 108 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.247 108 G C 0.010 174.923 174.900 0.022 0.000 1.328 108 G CA 0.033 45.185 45.100 0.085 0.000 0.884 108 G HN 0.369 nan 8.290 nan 0.000 0.531 109 Q N -0.808 118.932 119.800 -0.100 0.000 2.281 109 Q HA 0.295 4.632 4.340 -0.005 0.000 0.215 109 Q C 1.629 177.449 176.000 -0.301 0.000 0.867 109 Q CA 0.636 56.272 55.803 -0.279 0.000 0.940 109 Q CB 0.608 29.100 28.738 -0.410 0.000 1.111 109 Q HN 0.696 nan 8.270 nan 0.000 0.513 110 Y N 0.420 120.718 120.300 -0.004 0.000 2.436 110 Y HA 0.170 4.717 4.550 -0.005 0.000 0.288 110 Y C 0.906 176.807 175.900 0.002 0.000 1.112 110 Y CA -0.383 57.717 58.100 -0.000 0.000 1.220 110 Y CB 0.282 38.742 38.460 0.000 0.000 1.073 110 Y HN -0.136 nan 8.280 nan 0.000 0.552 111 R N 1.680 122.290 120.500 0.184 0.000 2.641 111 R HA 0.164 4.501 4.340 -0.005 0.000 0.269 111 R C 0.551 176.888 176.300 0.063 0.000 1.074 111 R CA 0.086 56.249 56.100 0.105 0.000 1.133 111 R CB 0.543 30.896 30.300 0.088 0.000 1.029 111 R HN 0.186 nan 8.270 nan 0.000 0.488 112 S N 0.887 116.620 115.700 0.055 0.000 2.576 112 S HA 0.122 4.588 4.470 -0.005 0.000 0.276 112 S C 1.327 175.947 174.600 0.034 0.000 1.339 112 S CA -0.249 57.974 58.200 0.038 0.000 1.039 112 S CB 1.651 64.874 63.200 0.039 0.000 0.902 112 S HN 0.702 nan 8.310 nan 0.000 0.516 113 A N 2.725 125.555 122.820 0.017 0.000 1.986 113 A HA -0.112 4.204 4.320 -0.005 0.000 0.220 113 A C 2.343 179.944 177.584 0.029 0.000 1.171 113 A CA 2.094 54.138 52.037 0.012 0.000 0.640 113 A CB -1.556 17.438 19.000 -0.009 0.000 0.811 113 A HN 1.220 nan 8.150 nan 0.000 0.451 114 S N -0.235 115.484 115.700 0.031 0.000 2.428 114 S HA -0.079 4.388 4.470 -0.005 0.000 0.230 114 S C 1.020 175.689 174.600 0.115 0.000 1.014 114 S CA 1.061 59.288 58.200 0.044 0.000 0.957 114 S CB -0.266 62.941 63.200 0.012 0.000 0.784 114 S HN 0.524 nan 8.310 nan 0.000 0.499 115 D N 1.780 122.242 120.400 0.103 0.000 2.349 115 D HA 0.075 4.712 4.640 -0.005 0.000 0.215 115 D C 1.275 177.641 176.300 0.109 0.000 1.016 115 D CA 1.146 55.222 54.000 0.128 0.000 0.870 115 D CB 0.162 41.017 40.800 0.092 0.000 0.917 115 D HN 0.688 nan 8.370 nan 0.000 0.524 116 T N -2.974 111.634 114.554 0.090 0.000 3.231 116 T HA 0.447 4.793 4.350 -0.005 0.000 0.292 116 T C 0.802 175.546 174.700 0.073 0.000 1.001 116 T CA -0.569 61.568 62.100 0.062 0.000 0.920 116 T CB 0.643 69.533 68.868 0.037 0.000 1.140 116 T HN -0.031 nan 8.240 nan 0.000 0.525 117 G N 1.035 109.911 108.800 0.127 0.000 2.557 117 G HA2 0.503 4.460 3.960 -0.005 0.000 0.302 117 G HA3 0.503 4.460 3.960 -0.005 0.000 0.302 117 G C -0.604 174.419 174.900 0.204 0.000 1.311 117 G CA -1.005 44.176 45.100 0.136 0.000 1.030 117 G HN 0.402 nan 8.290 nan 0.000 0.509 118 N N 0.401 119.220 118.700 0.199 0.000 2.485 118 N HA 0.118 4.855 4.740 -0.005 0.000 0.243 118 N C -0.983 174.711 175.510 0.308 0.000 0.987 118 N CA -0.347 52.840 53.050 0.230 0.000 0.940 118 N CB 1.340 39.943 38.487 0.193 0.000 1.122 118 N HN 0.323 nan 8.380 nan 0.000 0.509 119 W N 1.394 122.712 121.300 0.029 0.000 2.223 119 W HA 0.061 4.717 4.660 -0.005 0.000 0.334 119 W C 0.513 177.048 176.519 0.027 0.000 1.334 119 W CA -0.499 56.859 57.345 0.020 0.000 1.246 119 W CB 0.244 29.716 29.460 0.020 0.000 1.184 119 W HN 0.104 nan 8.180 nan 0.000 0.563 120 V N 5.749 125.766 119.914 0.171 0.000 2.356 120 V HA 0.055 4.172 4.120 -0.005 0.000 0.258 120 V C 0.413 176.578 176.094 0.119 0.000 1.065 120 V CA -0.813 61.551 62.300 0.108 0.000 0.935 120 V CB -0.918 30.926 31.823 0.034 0.000 1.061 120 V HN 0.481 nan 8.190 nan 0.000 0.484 121 N N 2.483 121.268 118.700 0.141 0.000 2.317 121 N HA 0.075 4.812 4.740 -0.005 0.000 0.245 121 N C 1.583 177.145 175.510 0.086 0.000 1.294 121 N CA 0.315 53.446 53.050 0.135 0.000 0.924 121 N CB 0.390 38.954 38.487 0.127 0.000 1.186 121 N HN 0.687 nan 8.380 nan 0.000 0.495 122 S N -0.043 115.704 115.700 0.079 0.000 2.383 122 S HA -0.223 4.244 4.470 -0.005 0.000 0.229 122 S C 1.132 175.758 174.600 0.043 0.000 1.030 122 S CA 1.587 59.821 58.200 0.056 0.000 1.002 122 S CB -0.472 62.760 63.200 0.054 0.000 0.829 122 S HN 0.788 nan 8.310 nan 0.000 0.467 123 D N 0.898 121.326 120.400 0.047 0.000 2.363 123 D HA 0.208 4.845 4.640 -0.005 0.000 0.226 123 D C 1.363 177.684 176.300 0.034 0.000 1.020 123 D CA 0.613 54.636 54.000 0.038 0.000 0.892 123 D CB -0.936 39.889 40.800 0.040 0.000 0.900 123 D HN 0.668 nan 8.370 nan 0.000 0.531 124 G N -0.053 108.769 108.800 0.037 0.000 2.143 124 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.249 124 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.249 124 G C 0.405 175.324 174.900 0.032 0.000 0.981 124 G CA 0.671 45.787 45.100 0.026 0.000 0.665 124 G HN 0.784 nan 8.290 nan 0.000 0.528 125 T N -1.273 113.312 114.554 0.051 0.000 2.948 125 T HA 0.798 5.145 4.350 -0.005 0.000 0.285 125 T C 0.390 175.142 174.700 0.087 0.000 1.019 125 T CA -0.409 61.726 62.100 0.059 0.000 1.013 125 T CB 2.571 71.479 68.868 0.068 0.000 1.117 125 T HN 1.289 nan 8.240 nan 0.000 0.533 126 I N -1.826 118.797 120.570 0.089 0.000 2.846 126 I HA 0.788 4.955 4.170 -0.005 0.000 0.307 126 I C -0.958 175.252 176.117 0.154 0.000 1.053 126 I CA -1.612 59.768 61.300 0.133 0.000 1.050 126 I CB 1.746 39.818 38.000 0.121 0.000 1.239 126 I HN 0.629 nan 8.210 nan 0.000 0.439 127 F N 4.281 124.267 119.950 0.059 0.000 2.404 127 F HA 0.529 5.053 4.527 -0.005 0.000 0.345 127 F C -1.348 174.491 175.800 0.065 0.000 1.110 127 F CA -0.286 57.734 58.000 0.033 0.000 1.130 127 F CB 0.799 39.785 39.000 -0.024 0.000 1.129 127 F HN 0.487 nan 8.300 nan 0.000 0.500 128 Y N 7.768 127.479 120.300 -0.982 0.000 2.425 128 Y HA 0.492 5.038 4.550 -0.005 0.000 0.344 128 Y C -2.406 172.806 175.900 -1.147 0.000 0.969 128 Y CA -2.833 54.804 58.100 -0.772 0.000 1.052 128 Y CB 1.564 39.791 38.460 -0.387 0.000 1.215 128 Y HN 0.485 nan 8.280 nan 0.000 0.451 129 P HA -0.053 nan 4.420 nan 0.000 0.267 129 P C -0.583 176.213 177.300 -0.841 0.000 1.195 129 P CA 1.066 63.557 63.100 -1.015 0.000 0.773 129 P CB 0.365 31.295 31.700 -1.284 0.000 0.837 130 Y N -0.764 119.288 120.300 -0.413 0.000 2.769 130 Y HA -0.320 4.227 4.550 -0.005 0.000 0.487 130 Y C 1.828 177.397 175.900 -0.552 0.000 1.131 130 Y CA 1.645 59.320 58.100 -0.709 0.000 2.888 130 Y CB -2.638 35.117 38.460 -1.176 0.000 0.920 130 Y HN 0.476 nan 8.280 nan 0.000 0.553 131 I N -1.845 118.605 120.570 -0.199 0.000 3.030 131 I HA 0.528 4.695 4.170 -0.005 0.000 0.270 131 I C 1.616 177.697 176.117 -0.060 0.000 1.211 131 I CA 1.080 62.377 61.300 -0.005 0.000 1.479 131 I CB -0.088 37.956 38.000 0.073 0.000 1.105 131 I HN 0.691 nan 8.210 nan 0.000 0.447 132 G N 2.125 110.764 108.800 -0.269 0.000 2.496 132 G HA2 -0.233 3.723 3.960 -0.005 0.000 0.243 132 G HA3 -0.233 3.723 3.960 -0.005 0.000 0.243 132 G C -0.459 174.312 174.900 -0.217 0.000 1.176 132 G CA -0.157 44.807 45.100 -0.227 0.000 0.940 132 G HN 0.421 nan 8.290 nan 0.000 0.573 133 K N 0.003 120.419 120.400 0.026 0.000 2.298 133 K HA 0.527 4.844 4.320 -0.005 0.000 0.280 133 K C -0.304 176.305 176.600 0.015 0.000 1.032 133 K CA -0.247 56.074 56.287 0.056 0.000 0.958 133 K CB 1.668 34.235 32.500 0.112 0.000 0.978 133 K HN 0.438 nan 8.250 nan 0.000 0.472 134 V N 3.042 122.962 119.914 0.010 0.000 2.540 134 V HA 0.119 4.236 4.120 -0.005 0.000 0.302 134 V C -0.427 175.673 176.094 0.009 0.000 1.035 134 V CA -0.921 61.377 62.300 -0.004 0.000 0.873 134 V CB 1.634 33.437 31.823 -0.035 0.000 0.992 134 V HN 0.660 nan 8.190 nan 0.000 0.428 135 Q N 2.851 122.655 119.800 0.006 0.000 2.288 135 Q HA 0.420 4.756 4.340 -0.005 0.000 0.258 135 Q C 0.242 176.240 176.000 -0.004 0.000 0.957 135 Q CA 0.256 56.063 55.803 0.007 0.000 0.919 135 Q CB 1.535 30.276 28.738 0.006 0.000 1.185 135 Q HN 0.748 nan 8.270 nan 0.000 0.408 136 V N 0.828 120.740 119.914 -0.003 0.000 3.251 136 V HA 0.582 4.698 4.120 -0.005 0.000 0.239 136 V C 0.630 176.711 176.094 -0.022 0.000 1.332 136 V CA 0.169 62.462 62.300 -0.012 0.000 1.224 136 V CB -0.589 31.230 31.823 -0.007 0.000 1.004 136 V HN 0.688 nan 8.190 nan 0.000 0.464 137 A N 1.302 124.110 122.820 -0.019 0.000 2.548 137 A HA 0.488 4.805 4.320 -0.005 0.000 0.247 137 A C 1.620 179.175 177.584 -0.049 0.000 1.067 137 A CA 1.062 53.076 52.037 -0.037 0.000 0.757 137 A CB -0.846 18.139 19.000 -0.026 0.000 0.996 137 A HN 2.203 nan 8.150 nan 0.000 0.504 138 G N 1.826 110.578 108.800 -0.079 0.000 2.175 138 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.244 138 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.244 138 G C 0.283 175.137 174.900 -0.077 0.000 0.982 138 G CA 0.692 45.743 45.100 -0.082 0.000 0.641 138 G HN 0.829 nan 8.290 nan 0.000 0.527 139 K N 0.753 121.112 120.400 -0.068 0.000 2.139 139 K HA 0.628 4.945 4.320 -0.005 0.000 0.243 139 K C 0.678 177.251 176.600 -0.045 0.000 0.983 139 K CA 0.039 56.297 56.287 -0.048 0.000 0.890 139 K CB 1.234 33.715 32.500 -0.031 0.000 1.090 139 K HN 0.284 nan 8.250 nan 0.000 0.445 140 T N -2.496 112.045 114.554 -0.021 0.000 2.934 140 T HA 0.139 4.486 4.350 -0.005 0.000 0.283 140 T C 1.471 176.186 174.700 0.025 0.000 1.005 140 T CA -0.818 61.289 62.100 0.011 0.000 1.041 140 T CB 1.161 70.035 68.868 0.010 0.000 1.042 140 T HN 0.358 nan 8.240 nan 0.000 0.505 141 V N 0.029 119.976 119.914 0.055 0.000 2.469 141 V HA -0.123 3.993 4.120 -0.005 0.000 0.251 141 V C 2.405 178.512 176.094 0.023 0.000 1.064 141 V CA 1.882 64.205 62.300 0.039 0.000 1.066 141 V CB -1.701 30.155 31.823 0.055 0.000 0.667 141 V HN 0.876 nan 8.190 nan 0.000 0.461 142 S N -0.056 115.661 115.700 0.028 0.000 2.356 142 S HA -0.258 4.209 4.470 -0.005 0.000 0.223 142 S C 2.016 176.620 174.600 0.006 0.000 1.032 142 S CA 2.094 60.306 58.200 0.020 0.000 1.005 142 S CB -0.411 62.801 63.200 0.021 0.000 0.867 142 S HN 0.742 nan 8.310 nan 0.000 0.449 143 Q N 0.380 120.181 119.800 0.002 0.000 2.030 143 Q HA -0.101 4.236 4.340 -0.005 0.000 0.204 143 Q C 2.321 178.312 176.000 -0.015 0.000 0.986 143 Q CA 1.655 57.454 55.803 -0.007 0.000 0.843 143 Q CB -0.384 28.348 28.738 -0.010 0.000 0.904 143 Q HN 0.358 nan 8.270 nan 0.000 0.420 144 V N 0.957 120.860 119.914 -0.019 0.000 2.392 144 V HA -0.314 3.802 4.120 -0.005 0.000 0.249 144 V C 2.302 178.366 176.094 -0.050 0.000 1.059 144 V CA 2.194 64.472 62.300 -0.037 0.000 1.051 144 V CB -0.717 31.081 31.823 -0.040 0.000 0.658 144 V HN 0.365 nan 8.190 nan 0.000 0.455 145 R N -0.098 120.384 120.500 -0.031 0.000 2.081 145 R HA -0.180 4.156 4.340 -0.005 0.000 0.235 145 R C 2.359 178.645 176.300 -0.023 0.000 1.131 145 R CA 1.545 57.629 56.100 -0.027 0.000 0.960 145 R CB -0.181 30.123 30.300 0.006 0.000 0.856 145 R HN 0.526 nan 8.270 nan 0.000 0.436 146 Q N 0.728 120.519 119.800 -0.014 0.000 2.046 146 Q HA -0.179 4.158 4.340 -0.005 0.000 0.200 146 Q C 1.726 177.716 176.000 -0.016 0.000 0.975 146 Q CA 1.544 57.341 55.803 -0.010 0.000 0.836 146 Q CB -0.536 28.199 28.738 -0.005 0.000 0.896 146 Q HN 0.414 nan 8.270 nan 0.000 0.428 147 D N 0.939 121.325 120.400 -0.024 0.000 2.104 147 D HA -0.125 4.512 4.640 -0.005 0.000 0.194 147 D C 1.952 178.229 176.300 -0.038 0.000 0.994 147 D CA 0.987 54.971 54.000 -0.026 0.000 0.830 147 D CB -0.200 40.582 40.800 -0.030 0.000 0.959 147 D HN 0.213 nan 8.370 nan 0.000 0.452 148 I N 0.005 120.529 120.570 -0.077 0.000 2.315 148 I HA -0.222 3.945 4.170 -0.005 0.000 0.248 148 I C 2.275 178.355 176.117 -0.062 0.000 1.117 148 I CA 1.041 62.268 61.300 -0.122 0.000 1.404 148 I CB -0.459 37.378 38.000 -0.272 0.000 1.071 148 I HN 0.034 nan 8.210 nan 0.000 0.419 149 T N 0.690 115.223 114.554 -0.035 0.000 2.674 149 T HA -0.164 4.182 4.350 -0.005 0.000 0.265 149 T C 2.132 176.843 174.700 0.018 0.000 1.039 149 T CA 1.986 64.087 62.100 0.002 0.000 1.150 149 T CB -0.331 68.543 68.868 0.011 0.000 0.864 149 T HN 0.504 nan 8.240 nan 0.000 0.427 150 S N 2.299 118.005 115.700 0.010 0.000 2.353 150 S HA -0.161 4.306 4.470 -0.005 0.000 0.222 150 S C 2.063 176.681 174.600 0.031 0.000 1.035 150 S CA 0.972 59.181 58.200 0.015 0.000 1.025 150 S CB -0.497 62.708 63.200 0.008 0.000 0.902 150 S HN 0.428 nan 8.310 nan 0.000 0.440 151 R N 0.383 120.907 120.500 0.041 0.000 2.120 151 R HA 0.108 4.445 4.340 -0.005 0.000 0.234 151 R C 2.107 178.501 176.300 0.157 0.000 1.123 151 R CA 0.990 57.139 56.100 0.083 0.000 0.975 151 R CB -0.500 29.845 30.300 0.074 0.000 0.866 151 R HN 0.276 nan 8.270 nan 0.000 0.446 152 L N 0.533 121.839 121.223 0.137 0.000 2.395 152 L HA -0.025 4.312 4.340 -0.005 0.000 0.218 152 L C 1.567 178.538 176.870 0.167 0.000 1.130 152 L CA 1.690 56.655 54.840 0.209 0.000 0.826 152 L CB -0.374 41.764 42.059 0.131 0.000 0.941 152 L HN 0.062 nan 8.230 nan 0.000 0.451 153 T N -1.514 113.089 114.554 0.082 0.000 2.881 153 T HA -0.185 4.162 4.350 -0.005 0.000 0.270 153 T C 1.787 176.473 174.700 -0.023 0.000 1.068 153 T CA 1.695 63.813 62.100 0.030 0.000 1.131 153 T CB -0.327 68.547 68.868 0.010 0.000 0.871 153 T HN 0.592 nan 8.240 nan 0.000 0.479 154 T N -0.526 113.980 114.554 -0.080 0.000 3.035 154 T HA -0.022 4.325 4.350 -0.005 0.000 0.268 154 T C 1.404 175.832 174.700 -0.454 0.000 1.109 154 T CA 0.649 62.573 62.100 -0.294 0.000 1.119 154 T CB -0.337 68.270 68.868 -0.434 0.000 0.900 154 T HN 0.531 nan 8.240 nan 0.000 0.503 155 Y N 1.001 121.273 120.300 -0.047 0.000 2.581 155 Y HA 0.496 5.043 4.550 -0.005 0.000 0.271 155 Y C 1.014 176.843 175.900 -0.117 0.000 1.100 155 Y CA -0.996 57.031 58.100 -0.121 0.000 1.281 155 Y CB 0.529 38.863 38.460 -0.209 0.000 1.237 155 Y HN 0.340 nan 8.280 nan 0.000 0.514 156 I N -0.539 120.071 120.570 0.066 0.000 2.569 156 I HA 0.484 4.651 4.170 -0.005 0.000 0.296 156 I C -0.607 175.530 176.117 0.033 0.000 1.028 156 I CA -1.062 60.247 61.300 0.015 0.000 1.082 156 I CB 2.374 40.307 38.000 -0.113 0.000 1.264 156 I HN -0.034 nan 8.210 nan 0.000 0.429 157 E N 4.609 124.840 120.200 0.052 0.000 2.257 157 E HA 0.181 4.527 4.350 -0.005 0.000 0.278 157 E C -0.065 176.572 176.600 0.062 0.000 1.049 157 E CA -0.084 56.342 56.400 0.045 0.000 0.876 157 E CB 0.665 30.390 29.700 0.041 0.000 1.035 157 E HN 0.800 nan 8.360 nan 0.000 0.419 158 S N 3.933 119.659 115.700 0.044 0.000 3.477 158 S HA -0.096 4.371 4.470 -0.005 0.000 0.426 158 S C -2.518 172.125 174.600 0.071 0.000 0.874 158 S CA -0.096 58.131 58.200 0.046 0.000 1.341 158 S CB -0.787 62.437 63.200 0.039 0.000 0.917 158 S HN 0.540 nan 8.310 nan 0.000 0.607 159 P HA 0.344 nan 4.420 nan 0.000 0.281 159 P C -0.669 176.697 177.300 0.110 0.000 1.252 159 P CA -0.265 62.891 63.100 0.092 0.000 0.778 159 P CB 0.605 32.344 31.700 0.066 0.000 0.895 160 Q N 2.190 122.097 119.800 0.178 0.000 2.400 160 Q HA 0.425 4.761 4.340 -0.005 0.000 0.255 160 Q C -0.587 175.632 176.000 0.365 0.000 1.008 160 Q CA -0.491 55.436 55.803 0.207 0.000 0.841 160 Q CB 1.433 30.272 28.738 0.168 0.000 1.220 160 Q HN 0.189 nan 8.270 nan 0.000 0.474 161 V N 2.053 122.128 119.914 0.269 0.000 2.735 161 V HA 0.501 4.618 4.120 -0.005 0.000 0.310 161 V C -0.520 175.733 176.094 0.265 0.000 1.061 161 V CA -0.725 61.711 62.300 0.227 0.000 0.913 161 V CB 2.450 34.311 31.823 0.062 0.000 1.005 161 V HN 0.601 nan 8.190 nan 0.000 0.428 162 D N 1.736 122.270 120.400 0.223 0.000 2.531 162 D HA 0.802 5.438 4.640 -0.005 0.000 0.244 162 D C -1.582 174.739 176.300 0.035 0.000 1.090 162 D CA -0.260 53.848 54.000 0.180 0.000 0.989 162 D CB 2.544 43.540 40.800 0.327 0.000 1.433 162 D HN 0.300 nan 8.370 nan 0.000 0.492 163 V N 1.082 121.013 119.914 0.029 0.000 2.817 163 V HA 0.653 4.769 4.120 -0.005 0.000 0.303 163 V C -0.631 175.464 176.094 0.002 0.000 1.151 163 V CA -0.623 61.669 62.300 -0.014 0.000 0.929 163 V CB 1.568 33.370 31.823 -0.035 0.000 1.030 163 V HN 0.795 nan 8.190 nan 0.000 0.427 164 S N 4.144 119.831 115.700 -0.022 0.000 2.705 164 S HA 0.762 5.228 4.470 -0.005 0.000 0.280 164 S C -1.290 173.248 174.600 -0.104 0.000 1.174 164 S CA -0.947 57.236 58.200 -0.028 0.000 0.823 164 S CB 2.052 65.249 63.200 -0.004 0.000 1.162 164 S HN 0.419 nan 8.310 nan 0.000 0.487 165 I N 1.875 122.319 120.570 -0.210 0.000 2.297 165 I HA 0.403 4.569 4.170 -0.005 0.000 0.291 165 I C 1.356 177.230 176.117 -0.405 0.000 1.033 165 I CA -0.591 60.433 61.300 -0.460 0.000 1.253 165 I CB 0.287 37.596 38.000 -1.153 0.000 1.396 165 I HN 0.978 nan 8.210 nan 0.000 0.476 166 A N 5.465 128.136 122.820 -0.248 0.000 1.969 166 A HA 0.356 4.673 4.320 -0.005 0.000 0.218 166 A C 1.087 178.570 177.584 -0.167 0.000 1.169 166 A CA 1.153 53.101 52.037 -0.148 0.000 0.635 166 A CB 0.124 19.081 19.000 -0.071 0.000 0.810 166 A HN 0.778 nan 8.150 nan 0.000 0.445 167 A N -1.182 121.476 122.820 -0.270 0.000 2.429 167 A HA 0.616 4.933 4.320 -0.005 0.000 0.289 167 A C -1.174 176.241 177.584 -0.282 0.000 1.043 167 A CA -0.528 51.392 52.037 -0.195 0.000 0.722 167 A CB 0.369 19.285 19.000 -0.139 0.000 1.243 167 A HN 0.178 nan 8.150 nan 0.000 0.415 168 F N 2.357 122.255 119.950 -0.086 0.000 2.406 168 F HA 0.381 4.905 4.527 -0.005 0.000 0.358 168 F C 1.487 177.259 175.800 -0.046 0.000 1.161 168 F CA 0.129 58.083 58.000 -0.077 0.000 1.185 168 F CB 0.877 39.789 39.000 -0.147 0.000 1.421 168 F HN 0.718 nan 8.300 nan 0.000 0.576 169 R N 0.001 120.542 120.500 0.069 0.000 2.394 169 R HA 0.015 4.352 4.340 -0.005 0.000 0.220 169 R C 2.052 178.364 176.300 0.020 0.000 0.887 169 R CA 0.807 56.912 56.100 0.008 0.000 1.034 169 R CB 0.401 30.637 30.300 -0.107 0.000 1.179 169 R HN 0.577 nan 8.270 nan 0.000 0.561 170 S N 0.363 116.086 115.700 0.039 0.000 2.395 170 S HA -0.015 4.451 4.470 -0.005 0.000 0.225 170 S C 0.793 175.330 174.600 -0.106 0.000 1.027 170 S CA 0.302 58.488 58.200 -0.023 0.000 0.965 170 S CB 0.137 63.317 63.200 -0.034 0.000 0.812 170 S HN 0.138 nan 8.310 nan 0.000 0.482 171 Q N 1.253 121.052 119.800 -0.002 0.000 2.353 171 Q HA 0.682 5.019 4.340 -0.005 0.000 0.268 171 Q C -0.957 175.173 176.000 0.216 0.000 1.045 171 Q CA -0.691 55.105 55.803 -0.012 0.000 0.811 171 Q CB 2.200 30.954 28.738 0.028 0.000 1.305 171 Q HN 0.547 nan 8.270 nan 0.000 0.447 172 K N -0.846 119.786 120.400 0.388 0.000 2.607 172 K HA 0.732 5.049 4.320 -0.005 0.000 0.287 172 K C -1.606 174.882 176.600 -0.187 0.000 0.996 172 K CA -0.801 55.513 56.287 0.045 0.000 0.876 172 K CB 1.326 33.804 32.500 -0.036 0.000 1.496 172 K HN 0.334 nan 8.250 nan 0.000 0.415 173 V N 1.100 120.819 119.914 -0.325 0.000 2.962 173 V HA 0.424 4.541 4.120 -0.005 0.000 0.313 173 V C -1.618 174.178 176.094 -0.496 0.000 1.099 173 V CA -0.884 61.191 62.300 -0.375 0.000 0.971 173 V CB 1.719 33.464 31.823 -0.129 0.000 1.028 173 V HN 0.695 nan 8.190 nan 0.000 0.430 174 Y N 1.787 122.108 120.300 0.035 0.000 2.417 174 Y HA 0.536 5.083 4.550 -0.005 0.000 0.336 174 Y C 0.110 176.045 175.900 0.058 0.000 0.961 174 Y CA -0.903 57.223 58.100 0.044 0.000 1.215 174 Y CB 1.392 39.875 38.460 0.038 0.000 1.120 174 Y HN 0.291 nan 8.280 nan 0.000 0.499 175 V N 4.301 124.309 119.914 0.156 0.000 2.247 175 V HA 0.306 4.422 4.120 -0.005 0.000 0.262 175 V C 0.122 176.298 176.094 0.136 0.000 1.096 175 V CA -0.588 61.784 62.300 0.120 0.000 0.895 175 V CB -0.228 31.630 31.823 0.059 0.000 1.141 175 V HN 0.876 nan 8.190 nan 0.000 0.478 176 T N 0.637 115.304 114.554 0.188 0.000 2.949 176 T HA 0.970 5.316 4.350 -0.005 0.000 0.287 176 T C 0.406 175.216 174.700 0.184 0.000 1.034 176 T CA -0.043 62.179 62.100 0.204 0.000 1.018 176 T CB 2.257 71.278 68.868 0.255 0.000 1.135 176 T HN 1.322 nan 8.240 nan 0.000 0.532 177 G N 0.542 109.429 108.800 0.146 0.000 2.337 177 G HA2 -0.030 3.926 3.960 -0.005 0.000 0.197 177 G HA3 -0.030 3.926 3.960 -0.005 0.000 0.197 177 G C -0.926 173.922 174.900 -0.087 0.000 1.238 177 G CA -0.699 44.346 45.100 -0.091 0.000 1.119 177 G HN 0.714 nan 8.290 nan 0.000 0.514 178 E N 1.195 121.289 120.200 -0.178 0.000 2.392 178 E HA 0.359 4.705 4.350 -0.005 0.000 0.307 178 E C 0.757 177.312 176.600 -0.075 0.000 1.505 178 E CA 0.296 56.635 56.400 -0.101 0.000 1.716 178 E CB 0.221 29.855 29.700 -0.110 0.000 1.450 178 E HN 1.051 nan 8.360 nan 0.000 0.484 179 V N -2.916 116.969 119.914 -0.048 0.000 2.769 179 V HA 0.652 4.768 4.120 -0.005 0.000 0.312 179 V C 1.463 177.546 176.094 -0.018 0.000 1.058 179 V CA -0.475 61.807 62.300 -0.029 0.000 0.952 179 V CB 1.665 33.480 31.823 -0.014 0.000 1.019 179 V HN 0.178 nan 8.190 nan 0.000 0.445 180 A N 2.940 125.749 122.820 -0.019 0.000 1.884 180 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 180 A C 0.984 178.565 177.584 -0.004 0.000 1.197 180 A CA 2.327 54.355 52.037 -0.015 0.000 0.637 180 A CB -1.099 17.891 19.000 -0.016 0.000 0.827 180 A HN 1.016 nan 8.150 nan 0.000 0.450 181 N N -0.347 118.354 118.700 0.002 0.000 2.623 181 N HA 0.397 5.134 4.740 -0.005 0.000 0.256 181 N C -1.234 174.289 175.510 0.021 0.000 1.045 181 N CA -0.261 52.795 53.050 0.011 0.000 0.863 181 N CB 1.797 40.289 38.487 0.008 0.000 1.182 181 N HN 0.188 nan 8.380 nan 0.000 0.523 182 S N 1.063 116.782 115.700 0.032 0.000 2.576 182 S HA 0.751 5.217 4.470 -0.005 0.000 0.276 182 S C 0.802 175.438 174.600 0.060 0.000 1.339 182 S CA -0.361 57.870 58.200 0.052 0.000 1.039 182 S CB 1.262 64.501 63.200 0.065 0.000 0.902 182 S HN 0.749 nan 8.310 nan 0.000 0.516 183 G N 1.198 110.047 108.800 0.081 0.000 2.352 183 G HA2 0.212 4.169 3.960 -0.005 0.000 0.302 183 G HA3 0.212 4.169 3.960 -0.005 0.000 0.302 183 G C -1.779 173.179 174.900 0.097 0.000 1.370 183 G CA -1.146 44.008 45.100 0.089 0.000 0.918 183 G HN 0.557 nan 8.290 nan 0.000 0.610 184 K N 0.029 120.486 120.400 0.095 0.000 2.219 184 K HA 0.477 4.794 4.320 -0.005 0.000 0.258 184 K C -0.195 176.397 176.600 -0.013 0.000 1.008 184 K CA 0.007 56.313 56.287 0.031 0.000 0.928 184 K CB 0.673 33.196 32.500 0.038 0.000 0.983 184 K HN 0.518 nan 8.250 nan 0.000 0.484 185 Q N 0.508 120.270 119.800 -0.063 0.000 2.285 185 Q HA 0.345 4.682 4.340 -0.005 0.000 0.269 185 Q C -1.223 174.733 176.000 -0.073 0.000 1.030 185 Q CA -0.772 54.996 55.803 -0.058 0.000 0.788 185 Q CB 2.214 30.917 28.738 -0.057 0.000 1.266 185 Q HN 0.718 nan 8.270 nan 0.000 0.438 186 A N 3.305 126.088 122.820 -0.061 0.000 2.498 186 A HA 0.212 4.529 4.320 -0.005 0.000 0.239 186 A C 0.098 177.620 177.584 -0.103 0.000 1.068 186 A CA -0.151 51.854 52.037 -0.053 0.000 0.766 186 A CB 0.167 19.140 19.000 -0.044 0.000 1.003 186 A HN 0.618 nan 8.150 nan 0.000 0.497 187 I N 3.292 123.852 120.570 -0.015 0.000 2.379 187 I HA 0.186 4.353 4.170 -0.005 0.000 0.290 187 I C 1.217 177.221 176.117 -0.189 0.000 1.063 187 I CA 0.736 62.042 61.300 0.011 0.000 1.351 187 I CB -0.115 38.009 38.000 0.207 0.000 1.410 187 I HN 0.918 nan 8.210 nan 0.000 0.505 188 T N 2.872 117.132 114.554 -0.491 0.000 2.678 188 T HA 0.277 4.623 4.350 -0.005 0.000 0.260 188 T C 1.037 175.358 174.700 -0.631 0.000 0.932 188 T CA -0.667 60.616 62.100 -1.362 0.000 1.043 188 T CB 0.937 68.829 68.868 -1.628 0.000 1.413 188 T HN 0.538 nan 8.240 nan 0.000 0.568 189 N N -0.001 118.347 118.700 -0.585 0.000 2.461 189 N HA 0.075 4.811 4.740 -0.005 0.000 0.188 189 N C 0.195 175.791 175.510 0.145 0.000 1.134 189 N CA 0.065 53.138 53.050 0.038 0.000 0.878 189 N CB -0.189 38.370 38.487 0.121 0.000 0.972 189 N HN 0.644 nan 8.380 nan 0.000 0.456 190 I N 1.367 121.868 120.570 -0.115 0.000 2.404 190 I HA 0.340 4.507 4.170 -0.005 0.000 0.293 190 I C -2.329 173.496 176.117 -0.487 0.000 0.992 190 I CA -2.385 58.782 61.300 -0.221 0.000 1.149 190 I CB 1.782 39.657 38.000 -0.208 0.000 1.315 190 I HN -0.295 nan 8.210 nan 0.000 0.446 191 P HA 0.063 nan 4.420 nan 0.000 0.268 191 P C -0.916 176.093 177.300 -0.486 0.000 1.208 191 P CA -0.175 62.340 63.100 -0.975 0.000 0.777 191 P CB 0.563 31.816 31.700 -0.745 0.000 0.875 192 L N 2.508 123.494 121.223 -0.395 0.000 2.406 192 L HA 0.455 4.792 4.340 -0.005 0.000 0.270 192 L C -0.163 176.588 176.870 -0.198 0.000 0.982 192 L CA -0.034 54.661 54.840 -0.243 0.000 0.843 192 L CB 1.048 42.992 42.059 -0.193 0.000 1.225 192 L HN 0.464 nan 8.230 nan 0.000 0.412 193 T N 0.630 115.093 114.554 -0.151 0.000 2.948 193 T HA 0.449 4.796 4.350 -0.005 0.000 0.285 193 T C 1.373 176.042 174.700 -0.053 0.000 1.019 193 T CA -0.345 61.696 62.100 -0.099 0.000 1.013 193 T CB 1.308 70.120 68.868 -0.094 0.000 1.117 193 T HN 0.210 nan 8.240 nan 0.000 0.533 194 V N 0.931 120.843 119.914 -0.004 0.000 2.277 194 V HA -0.237 3.880 4.120 -0.005 0.000 0.253 194 V C 2.802 178.896 176.094 -0.001 0.000 1.067 194 V CA 2.029 64.341 62.300 0.019 0.000 1.047 194 V CB -0.951 30.914 31.823 0.071 0.000 0.649 194 V HN 0.796 nan 8.190 nan 0.000 0.447 195 M N -0.650 118.942 119.600 -0.014 0.000 2.117 195 M HA -0.172 4.305 4.480 -0.005 0.000 0.262 195 M C 2.074 178.354 176.300 -0.032 0.000 1.065 195 M CA 1.783 57.071 55.300 -0.020 0.000 1.114 195 M CB -1.217 31.364 32.600 -0.032 0.000 1.361 195 M HN 0.453 nan 8.290 nan 0.000 0.408 196 D N 0.168 120.535 120.400 -0.054 0.000 2.097 196 D HA -0.089 4.547 4.640 -0.005 0.000 0.195 196 D C 1.868 178.137 176.300 -0.053 0.000 0.989 196 D CA 1.640 55.600 54.000 -0.067 0.000 0.827 196 D CB -0.025 40.713 40.800 -0.103 0.000 0.966 196 D HN 0.328 nan 8.370 nan 0.000 0.456 197 A N 1.048 123.841 122.820 -0.045 0.000 1.969 197 A HA -0.103 4.213 4.320 -0.005 0.000 0.218 197 A C 2.199 179.775 177.584 -0.014 0.000 1.169 197 A CA 0.653 52.671 52.037 -0.031 0.000 0.635 197 A CB -0.311 18.675 19.000 -0.023 0.000 0.810 197 A HN 0.110 nan 8.150 nan 0.000 0.445 198 I N 0.651 121.218 120.570 -0.006 0.000 2.252 198 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 198 I C 1.989 178.105 176.117 -0.002 0.000 1.102 198 I CA 1.150 62.453 61.300 0.005 0.000 1.385 198 I CB -1.544 36.468 38.000 0.020 0.000 1.064 198 I HN 0.412 nan 8.210 nan 0.000 0.414 199 N N 1.136 119.830 118.700 -0.010 0.000 2.171 199 N HA -0.074 4.663 4.740 -0.005 0.000 0.184 199 N C 1.875 177.373 175.510 -0.019 0.000 1.021 199 N CA 1.386 54.428 53.050 -0.014 0.000 0.854 199 N CB 0.090 38.565 38.487 -0.020 0.000 0.994 199 N HN 0.269 nan 8.380 nan 0.000 0.426 200 A N 1.056 123.861 122.820 -0.026 0.000 2.125 200 A HA 0.042 4.358 4.320 -0.005 0.000 0.219 200 A C 2.068 179.642 177.584 -0.017 0.000 1.156 200 A CA 1.480 53.500 52.037 -0.027 0.000 0.671 200 A CB -0.307 18.670 19.000 -0.039 0.000 0.794 200 A HN 0.338 nan 8.150 nan 0.000 0.459 201 A N -2.014 120.800 122.820 -0.011 0.000 2.251 201 A HA 0.433 4.750 4.320 -0.005 0.000 0.209 201 A C 1.694 179.275 177.584 -0.006 0.000 1.187 201 A CA 1.107 53.142 52.037 -0.003 0.000 0.823 201 A CB -0.697 18.305 19.000 0.003 0.000 0.846 201 A HN 1.793 nan 8.150 nan 0.000 0.486 202 G N -2.533 106.261 108.800 -0.010 0.000 2.157 202 G HA2 0.285 4.241 3.960 -0.005 0.000 0.239 202 G HA3 0.285 4.241 3.960 -0.005 0.000 0.239 202 G C 1.293 176.184 174.900 -0.015 0.000 0.982 202 G CA 0.373 45.465 45.100 -0.012 0.000 0.650 202 G HN 2.412 nan 8.290 nan 0.000 0.527 203 G N -1.464 107.329 108.800 -0.012 0.000 2.631 203 G HA2 0.178 4.135 3.960 -0.005 0.000 0.504 203 G HA3 0.178 4.135 3.960 -0.005 0.000 0.504 203 G C -0.197 174.691 174.900 -0.020 0.000 1.306 203 G CA -0.336 44.756 45.100 -0.014 0.000 0.897 203 G HN 1.216 nan 8.290 nan 0.000 0.520 204 L N 0.643 121.849 121.223 -0.029 0.000 2.395 204 L HA 0.637 4.974 4.340 -0.005 0.000 0.269 204 L C 1.394 178.222 176.870 -0.070 0.000 1.133 204 L CA -0.220 54.592 54.840 -0.046 0.000 0.812 204 L CB 1.072 43.099 42.059 -0.054 0.000 1.125 204 L HN 1.181 nan 8.230 nan 0.000 0.452 205 A N 1.848 124.627 122.820 -0.069 0.000 2.327 205 A HA 0.551 4.868 4.320 -0.005 0.000 0.255 205 A C 1.165 178.690 177.584 -0.100 0.000 1.099 205 A CA 0.382 52.376 52.037 -0.071 0.000 0.801 205 A CB 0.344 19.310 19.000 -0.056 0.000 1.062 205 A HN 0.933 nan 8.150 nan 0.000 0.496 206 A N 0.519 123.285 122.820 -0.091 0.000 1.834 206 A HA -0.114 4.202 4.320 -0.005 0.000 0.216 206 A C 0.950 178.457 177.584 -0.127 0.000 1.203 206 A CA 1.951 53.922 52.037 -0.110 0.000 0.621 206 A CB -1.001 17.949 19.000 -0.083 0.000 0.841 206 A HN 0.929 nan 8.150 nan 0.000 0.446 207 D N -0.101 120.243 120.400 -0.094 0.000 2.896 207 D HA 0.507 5.144 4.640 -0.005 0.000 0.240 207 D C -0.265 175.987 176.300 -0.080 0.000 1.193 207 D CA 0.402 54.349 54.000 -0.087 0.000 0.983 207 D CB -0.207 40.556 40.800 -0.061 0.000 1.074 207 D HN 0.411 nan 8.370 nan 0.000 0.496 208 A N 0.829 123.587 122.820 -0.102 0.000 2.304 208 A HA 0.361 4.678 4.320 -0.005 0.000 0.323 208 A C -0.088 177.491 177.584 -0.008 0.000 1.195 208 A CA -0.921 51.072 52.037 -0.073 0.000 0.826 208 A CB 0.935 19.887 19.000 -0.080 0.000 1.184 208 A HN 0.198 nan 8.150 nan 0.000 0.496 209 D N 3.784 124.199 120.400 0.024 0.000 2.600 209 D HA 0.006 4.642 4.640 -0.005 0.000 0.226 209 D C 1.065 177.490 176.300 0.209 0.000 1.119 209 D CA -0.485 53.582 54.000 0.112 0.000 1.051 209 D CB -0.098 40.732 40.800 0.049 0.000 1.106 209 D HN 0.617 nan 8.370 nan 0.000 0.491 210 W N 2.484 123.755 121.300 -0.048 0.000 2.721 210 W HA -0.000 4.656 4.660 -0.006 0.000 0.245 210 W C 0.699 177.224 176.519 0.009 0.000 1.276 210 W CA -0.104 57.227 57.345 -0.024 0.000 1.342 210 W CB -0.901 28.555 29.460 -0.005 0.000 1.135 210 W HN 0.217 nan 8.180 nan 0.000 0.654 211 R N 0.567 121.034 120.500 -0.056 0.000 2.276 211 R HA 0.043 4.379 4.340 -0.005 0.000 0.196 211 R C 0.438 176.700 176.300 -0.064 0.000 0.961 211 R CA 0.595 56.577 56.100 -0.197 0.000 1.024 211 R CB -0.085 30.100 30.300 -0.192 0.000 0.940 211 R HN 0.026 nan 8.270 nan 0.000 0.480 212 N N 0.367 119.068 118.700 0.002 0.000 2.553 212 N HA 0.106 4.842 4.740 -0.005 0.000 0.298 212 N C -0.895 174.637 175.510 0.037 0.000 1.596 212 N CA -0.073 52.990 53.050 0.021 0.000 0.910 212 N CB 1.510 40.020 38.487 0.037 0.000 1.336 212 N HN -0.143 nan 8.380 nan 0.000 0.497 213 V N 1.092 121.022 119.914 0.026 0.000 2.740 213 V HA 0.127 4.244 4.120 -0.005 0.000 0.303 213 V C 0.608 176.735 176.094 0.055 0.000 1.054 213 V CA -0.165 62.151 62.300 0.027 0.000 1.106 213 V CB 1.501 33.339 31.823 0.026 0.000 0.957 213 V HN -0.015 nan 8.190 nan 0.000 0.486 214 V N 6.050 126.025 119.914 0.101 0.000 2.326 214 V HA 0.334 4.451 4.120 -0.005 0.000 0.281 214 V C -0.347 175.811 176.094 0.106 0.000 1.015 214 V CA -0.485 61.888 62.300 0.122 0.000 0.823 214 V CB 1.300 33.248 31.823 0.208 0.000 1.009 214 V HN 0.641 nan 8.190 nan 0.000 0.436 215 L N 5.368 126.614 121.223 0.039 0.000 2.257 215 L HA 0.593 4.930 4.340 -0.005 0.000 0.290 215 L C 0.416 177.313 176.870 0.044 0.000 1.044 215 L CA 0.687 55.544 54.840 0.027 0.000 0.810 215 L CB 1.452 43.471 42.059 -0.066 0.000 1.193 215 L HN 0.645 nan 8.230 nan 0.000 0.425 216 T N 4.499 119.101 114.554 0.081 0.000 2.910 216 T HA 0.260 4.607 4.350 -0.005 0.000 0.323 216 T C -0.912 173.864 174.700 0.126 0.000 1.091 216 T CA -0.040 62.107 62.100 0.077 0.000 0.960 216 T CB -0.443 68.460 68.868 0.058 0.000 1.024 216 T HN 0.580 nan 8.240 nan 0.000 0.509 217 H N 3.068 122.143 119.070 0.007 0.000 2.539 217 H HA 0.344 4.897 4.556 -0.005 0.000 0.332 217 H C 0.344 175.666 175.328 -0.009 0.000 1.031 217 H CA -0.741 55.315 56.048 0.014 0.000 1.206 217 H CB 0.189 29.967 29.762 0.028 0.000 1.446 217 H HN 0.689 nan 8.280 nan 0.000 0.496 218 N N 3.870 122.322 118.700 -0.414 0.000 2.696 218 N HA -0.202 4.535 4.740 -0.005 0.000 0.256 218 N C 0.143 175.545 175.510 -0.181 0.000 1.031 218 N CA 0.459 53.295 53.050 -0.357 0.000 0.730 218 N CB -0.826 37.330 38.487 -0.552 0.000 0.894 218 N HN 1.157 nan 8.380 nan 0.000 0.544 219 G N 0.725 109.466 108.800 -0.098 0.000 2.372 219 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.297 219 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.297 219 G C -0.256 174.613 174.900 -0.051 0.000 1.005 219 G CA 1.062 46.127 45.100 -0.059 0.000 1.173 219 G HN 0.630 nan 8.290 nan 0.000 0.511 220 K N 0.501 120.880 120.400 -0.035 0.000 2.619 220 K HA 0.265 4.581 4.320 -0.005 0.000 0.251 220 K C -0.802 175.802 176.600 0.005 0.000 0.987 220 K CA -0.973 55.304 56.287 -0.017 0.000 0.844 220 K CB 1.115 33.601 32.500 -0.023 0.000 1.237 220 K HN 0.063 nan 8.250 nan 0.000 0.447 221 D N 2.443 122.846 120.400 0.005 0.000 2.525 221 D HA 0.056 4.693 4.640 -0.005 0.000 0.235 221 D C -0.594 175.709 176.300 0.005 0.000 1.137 221 D CA 0.954 54.961 54.000 0.012 0.000 0.868 221 D CB 1.151 41.958 40.800 0.013 0.000 1.180 221 D HN 0.407 nan 8.370 nan 0.000 0.465 222 T N 2.243 116.794 114.554 -0.004 0.000 2.991 222 T HA 0.242 4.588 4.350 -0.005 0.000 0.303 222 T C 0.025 174.710 174.700 -0.024 0.000 1.015 222 T CA -0.803 61.276 62.100 -0.034 0.000 1.007 222 T CB 2.076 70.871 68.868 -0.122 0.000 1.034 222 T HN 0.138 nan 8.240 nan 0.000 0.446 223 K N 2.611 123.009 120.400 -0.003 0.000 2.144 223 K HA 0.685 5.002 4.320 -0.005 0.000 0.270 223 K C -0.934 175.675 176.600 0.016 0.000 1.005 223 K CA -0.581 55.714 56.287 0.012 0.000 0.932 223 K CB 0.660 33.171 32.500 0.019 0.000 1.021 223 K HN 0.517 nan 8.250 nan 0.000 0.462 224 I N 2.008 122.590 120.570 0.019 0.000 2.548 224 I HA 0.057 4.223 4.170 -0.005 0.000 0.287 224 I C -0.771 175.344 176.117 -0.002 0.000 1.103 224 I CA -0.555 60.766 61.300 0.035 0.000 1.049 224 I CB 2.113 40.142 38.000 0.048 0.000 1.232 224 I HN 0.477 nan 8.210 nan 0.000 0.429 225 S N 6.608 122.289 115.700 -0.032 0.000 2.420 225 S HA 0.448 4.915 4.470 -0.005 0.000 0.313 225 S C 0.833 175.341 174.600 -0.153 0.000 1.079 225 S CA -0.592 57.542 58.200 -0.110 0.000 1.104 225 S CB 0.616 63.755 63.200 -0.102 0.000 0.969 225 S HN 0.632 nan 8.310 nan 0.000 0.471 226 L N 4.610 125.727 121.223 -0.176 0.000 2.395 226 L HA 0.046 4.383 4.340 -0.005 0.000 0.218 226 L C 1.984 178.642 176.870 -0.353 0.000 1.130 226 L CA 0.597 55.372 54.840 -0.109 0.000 0.826 226 L CB -0.540 41.607 42.059 0.147 0.000 0.941 226 L HN 0.809 nan 8.230 nan 0.000 0.451 227 Y N 1.412 121.088 120.300 -1.040 0.000 2.089 227 Y HA -0.281 4.266 4.550 -0.005 0.000 0.282 227 Y C 2.527 178.149 175.900 -0.464 0.000 1.139 227 Y CA 1.434 58.827 58.100 -1.180 0.000 1.123 227 Y CB -0.421 37.289 38.460 -1.251 0.000 0.980 227 Y HN 0.064 nan 8.280 nan 0.000 0.493 228 A N 0.745 123.243 122.820 -0.537 0.000 1.908 228 A HA -0.168 4.148 4.320 -0.005 0.000 0.218 228 A C 2.457 179.847 177.584 -0.323 0.000 1.181 228 A CA 1.833 53.598 52.037 -0.453 0.000 0.627 228 A CB -1.227 17.646 19.000 -0.212 0.000 0.818 228 A HN 0.643 nan 8.150 nan 0.000 0.445 229 L N -1.136 119.951 121.223 -0.226 0.000 1.982 229 L HA -0.151 4.186 4.340 -0.005 0.000 0.206 229 L C 2.860 179.656 176.870 -0.124 0.000 1.078 229 L CA 1.823 56.580 54.840 -0.139 0.000 0.749 229 L CB -0.271 41.742 42.059 -0.077 0.000 0.894 229 L HN 0.432 nan 8.230 nan 0.000 0.436 230 M N -1.314 118.235 119.600 -0.084 0.000 2.156 230 M HA -0.212 4.264 4.480 -0.005 0.000 0.264 230 M C 2.199 178.481 176.300 -0.030 0.000 1.067 230 M CA 1.611 56.905 55.300 -0.010 0.000 1.131 230 M CB -0.309 32.356 32.600 0.109 0.000 1.368 230 M HN 0.327 nan 8.290 nan 0.000 0.416 231 Q N 0.344 120.083 119.800 -0.101 0.000 2.204 231 Q HA -0.068 4.269 4.340 -0.005 0.000 0.198 231 Q C 1.592 177.459 176.000 -0.221 0.000 0.946 231 Q CA 0.896 56.632 55.803 -0.111 0.000 0.859 231 Q CB 0.475 29.177 28.738 -0.059 0.000 0.946 231 Q HN 0.170 nan 8.270 nan 0.000 0.474 232 K N -1.292 118.890 120.400 -0.363 0.000 2.348 232 K HA 0.249 4.566 4.320 -0.005 0.000 0.194 232 K C 0.821 177.311 176.600 -0.185 0.000 1.052 232 K CA 0.833 56.939 56.287 -0.302 0.000 1.004 232 K CB 1.006 33.251 32.500 -0.424 0.000 0.873 232 K HN 0.294 nan 8.250 nan 0.000 0.523 233 G N 2.769 111.469 108.800 -0.166 0.000 2.142 233 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.225 233 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.225 233 G C -0.660 174.176 174.900 -0.107 0.000 1.015 233 G CA 0.127 45.159 45.100 -0.112 0.000 0.716 233 G HN 0.280 nan 8.290 nan 0.000 0.508 234 D N 0.649 120.972 120.400 -0.128 0.000 2.453 234 D HA 0.380 5.016 4.640 -0.005 0.000 0.223 234 D C 1.767 178.008 176.300 -0.099 0.000 1.183 234 D CA -0.588 53.347 54.000 -0.109 0.000 0.933 234 D CB -0.133 40.596 40.800 -0.119 0.000 1.038 234 D HN 0.249 nan 8.370 nan 0.000 0.513 235 L N 2.465 123.633 121.223 -0.091 0.000 2.650 235 L HA -0.009 4.328 4.340 -0.005 0.000 0.235 235 L C 1.959 178.755 176.870 -0.123 0.000 1.149 235 L CA 0.198 54.980 54.840 -0.097 0.000 0.887 235 L CB -0.312 41.697 42.059 -0.084 0.000 1.021 235 L HN 0.315 nan 8.230 nan 0.000 0.441 236 T N -0.620 113.867 114.554 -0.111 0.000 2.915 236 T HA -0.126 4.220 4.350 -0.005 0.000 0.269 236 T C 1.843 176.446 174.700 -0.160 0.000 1.071 236 T CA 1.084 63.111 62.100 -0.121 0.000 1.132 236 T CB -0.018 68.807 68.868 -0.072 0.000 0.878 236 T HN 0.331 nan 8.240 nan 0.000 0.479 237 Q N 0.884 120.618 119.800 -0.110 0.000 2.451 237 Q HA 0.168 4.504 4.340 -0.005 0.000 0.206 237 Q C 0.640 176.607 176.000 -0.054 0.000 0.947 237 Q CA 0.178 55.964 55.803 -0.029 0.000 0.937 237 Q CB -0.222 28.503 28.738 -0.020 0.000 1.025 237 Q HN 0.340 nan 8.270 nan 0.000 0.511 238 N N 0.757 119.332 118.700 -0.207 0.000 2.498 238 N HA 0.147 4.884 4.740 -0.005 0.000 0.287 238 N C -1.384 173.882 175.510 -0.406 0.000 1.097 238 N CA -0.020 52.929 53.050 -0.169 0.000 0.973 238 N CB 0.545 38.961 38.487 -0.118 0.000 1.153 238 N HN -0.018 nan 8.380 nan 0.000 0.472 239 H N 0.471 119.523 119.070 -0.030 0.000 2.865 239 H HA 0.363 4.915 4.556 -0.006 0.000 0.362 239 H C -0.913 174.381 175.328 -0.056 0.000 1.114 239 H CA -0.790 55.244 56.048 -0.023 0.000 1.208 239 H CB 1.369 31.128 29.762 -0.005 0.000 1.727 239 H HN 0.366 nan 8.280 nan 0.000 0.534 240 L N 3.124 124.372 121.223 0.041 0.000 2.416 240 L HA 0.271 4.608 4.340 -0.005 0.000 0.272 240 L C -1.066 175.709 176.870 -0.158 0.000 1.161 240 L CA 0.107 54.881 54.840 -0.110 0.000 0.845 240 L CB 0.114 42.073 42.059 -0.166 0.000 1.119 240 L HN 0.511 nan 8.230 nan 0.000 0.464 241 L N 5.894 126.976 121.223 -0.236 0.000 2.307 241 L HA 0.408 4.744 4.340 -0.005 0.000 0.282 241 L C -0.828 175.868 176.870 -0.290 0.000 1.051 241 L CA -0.563 54.184 54.840 -0.156 0.000 0.804 241 L CB 0.967 42.979 42.059 -0.078 0.000 1.197 241 L HN 0.573 nan 8.230 nan 0.000 0.431 242 Y N -0.046 120.246 120.300 -0.013 0.000 2.602 242 Y HA 0.298 4.845 4.550 -0.005 0.000 0.330 242 Y C 0.546 176.518 175.900 0.121 0.000 1.114 242 Y CA -0.731 57.420 58.100 0.085 0.000 1.182 242 Y CB 0.946 39.475 38.460 0.115 0.000 1.305 242 Y HN 0.455 nan 8.280 nan 0.000 0.502 243 H N 0.408 119.619 119.070 0.235 0.000 2.964 243 H HA 0.177 4.729 4.556 -0.005 0.000 0.328 243 H C 0.936 176.353 175.328 0.148 0.000 1.030 243 H CA 1.653 57.782 56.048 0.135 0.000 1.445 243 H CB 0.341 30.174 29.762 0.118 0.000 1.449 243 H HN 0.934 nan 8.280 nan 0.000 0.581 244 G N 4.473 112.954 108.800 -0.533 0.000 2.258 244 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.233 244 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.233 244 G C 0.038 174.943 174.900 0.008 0.000 1.006 244 G CA 0.175 45.078 45.100 -0.329 0.000 0.620 244 G HN 0.679 nan 8.290 nan 0.000 0.511 245 D N 0.753 121.187 120.400 0.056 0.000 2.443 245 D HA 0.402 5.039 4.640 -0.005 0.000 0.234 245 D C 0.891 177.287 176.300 0.159 0.000 1.172 245 D CA 0.655 54.736 54.000 0.135 0.000 0.878 245 D CB 0.573 41.456 40.800 0.139 0.000 1.204 245 D HN 0.471 nan 8.370 nan 0.000 0.453 246 I N 1.439 122.111 120.570 0.171 0.000 2.465 246 I HA 0.240 4.407 4.170 -0.005 0.000 0.291 246 I C -0.728 175.485 176.117 0.161 0.000 1.014 246 I CA -1.006 60.413 61.300 0.199 0.000 1.093 246 I CB 1.720 39.819 38.000 0.166 0.000 1.267 246 I HN 0.011 nan 8.210 nan 0.000 0.431 247 L N 7.373 128.699 121.223 0.171 0.000 2.345 247 L HA 0.500 4.837 4.340 -0.005 0.000 0.274 247 L C -1.387 175.604 176.870 0.202 0.000 0.999 247 L CA -0.229 54.698 54.840 0.145 0.000 0.849 247 L CB 0.980 43.093 42.059 0.088 0.000 1.220 247 L HN 0.399 nan 8.230 nan 0.000 0.422 248 F N 6.061 126.040 119.950 0.048 0.000 2.444 248 F HA 0.659 5.183 4.527 -0.006 0.000 0.342 248 F C -0.701 175.127 175.800 0.047 0.000 1.121 248 F CA -0.845 57.182 58.000 0.046 0.000 0.997 248 F CB 1.047 40.070 39.000 0.038 0.000 1.130 248 F HN 0.297 nan 8.300 nan 0.000 0.454 249 I N 8.761 128.904 120.570 -0.712 0.000 2.330 249 I HA 0.366 4.532 4.170 -0.005 0.000 0.286 249 I C -2.295 173.251 176.117 -0.951 0.000 1.025 249 I CA -2.379 58.570 61.300 -0.585 0.000 1.197 249 I CB 0.735 38.580 38.000 -0.259 0.000 1.358 249 I HN 0.420 nan 8.210 nan 0.000 0.467 250 P HA 0.196 nan 4.420 nan 0.000 0.272 250 P C -0.344 176.858 177.300 -0.163 0.000 1.230 250 P CA -0.368 62.519 63.100 -0.354 0.000 0.788 250 P CB 0.565 32.255 31.700 -0.016 0.000 0.949 251 S N 0.813 116.488 115.700 -0.041 0.000 2.681 251 S HA 0.163 4.630 4.470 -0.005 0.000 0.270 251 S C 0.955 175.553 174.600 -0.004 0.000 1.209 251 S CA -0.521 57.667 58.200 -0.020 0.000 0.988 251 S CB 0.036 63.243 63.200 0.012 0.000 1.006 251 S HN 0.509 nan 8.310 nan 0.000 0.558 252 N N -0.140 118.548 118.700 -0.019 0.000 2.515 252 N HA -0.020 4.717 4.740 -0.005 0.000 0.191 252 N C 0.103 175.590 175.510 -0.039 0.000 1.182 252 N CA 0.283 53.316 53.050 -0.029 0.000 0.879 252 N CB -0.571 37.889 38.487 -0.046 0.000 0.984 252 N HN 0.514 nan 8.380 nan 0.000 0.453 253 D N 1.060 121.454 120.400 -0.010 0.000 2.221 253 D HA -0.153 4.483 4.640 -0.005 0.000 0.204 253 D C 0.250 176.543 176.300 -0.012 0.000 0.982 253 D CA 1.248 55.248 54.000 -0.000 0.000 0.857 253 D CB -0.162 40.662 40.800 0.041 0.000 0.934 253 D HN 0.632 nan 8.370 nan 0.000 0.475 254 D N -0.681 119.720 120.400 0.002 0.000 2.427 254 D HA 0.022 4.659 4.640 -0.005 0.000 0.224 254 D C 0.424 176.651 176.300 -0.122 0.000 1.157 254 D CA -0.122 53.880 54.000 0.003 0.000 0.828 254 D CB -0.579 40.299 40.800 0.131 0.000 0.974 254 D HN 0.157 nan 8.370 nan 0.000 0.498 255 L N 0.580 121.703 121.223 -0.166 0.000 2.956 255 L HA 0.247 4.584 4.340 -0.005 0.000 0.232 255 L C 0.167 176.841 176.870 -0.327 0.000 1.291 255 L CA -0.471 54.247 54.840 -0.203 0.000 1.122 255 L CB 0.108 42.099 42.059 -0.112 0.000 1.461 255 L HN -0.194 nan 8.230 nan 0.000 0.470 256 K N 1.169 121.220 120.400 -0.583 0.000 2.174 256 K HA 0.586 4.902 4.320 -0.005 0.000 0.275 256 K C -0.509 175.621 176.600 -0.784 0.000 1.015 256 K CA -0.426 55.419 56.287 -0.736 0.000 0.933 256 K CB 2.834 34.747 32.500 -0.979 0.000 1.025 256 K HN -0.067 nan 8.250 nan 0.000 0.463 257 V N 4.036 123.484 119.914 -0.776 0.000 2.711 257 V HA 0.339 4.456 4.120 -0.005 0.000 0.304 257 V C -1.283 174.464 176.094 -0.578 0.000 1.097 257 V CA -0.904 61.048 62.300 -0.579 0.000 0.906 257 V CB 1.251 32.921 31.823 -0.255 0.000 1.015 257 V HN 0.507 nan 8.190 nan 0.000 0.427 258 F N 3.766 123.742 119.950 0.044 0.000 2.427 258 F HA 0.669 5.193 4.527 -0.006 0.000 0.346 258 F C 0.126 175.976 175.800 0.084 0.000 1.120 258 F CA -1.063 56.976 58.000 0.065 0.000 1.033 258 F CB 1.764 40.816 39.000 0.088 0.000 1.126 258 F HN 0.168 nan 8.300 nan 0.000 0.462 259 V N 5.222 125.273 119.914 0.228 0.000 2.313 259 V HA 0.487 4.604 4.120 -0.005 0.000 0.278 259 V C -0.051 176.140 176.094 0.162 0.000 1.017 259 V CA -0.541 61.859 62.300 0.167 0.000 0.823 259 V CB 0.771 32.650 31.823 0.094 0.000 1.010 259 V HN 0.791 nan 8.190 nan 0.000 0.443 260 M N 2.881 122.598 119.600 0.194 0.000 2.690 260 M HA 0.884 5.361 4.480 -0.005 0.000 0.302 260 M C 0.757 177.134 176.300 0.128 0.000 1.234 260 M CA 0.025 55.437 55.300 0.188 0.000 0.853 260 M CB 2.476 35.220 32.600 0.240 0.000 1.748 260 M HN 0.834 nan 8.290 nan 0.000 0.469 261 G N 1.090 109.935 108.800 0.075 0.000 2.594 261 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.217 261 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.217 261 G C -0.825 173.988 174.900 -0.144 0.000 1.163 261 G CA -0.532 44.471 45.100 -0.161 0.000 1.074 261 G HN 0.646 nan 8.290 nan 0.000 0.589 262 E N 1.099 121.152 120.200 -0.245 0.000 2.110 262 E HA 0.484 4.831 4.350 -0.005 0.000 0.300 262 E C 0.328 176.877 176.600 -0.085 0.000 1.278 262 E CA 0.352 56.679 56.400 -0.122 0.000 1.365 262 E CB 0.093 29.724 29.700 -0.116 0.000 1.283 262 E HN 1.268 nan 8.360 nan 0.000 0.490 263 V N -1.085 118.798 119.914 -0.051 0.000 2.962 263 V HA 0.664 4.781 4.120 -0.005 0.000 0.313 263 V C 1.497 177.586 176.094 -0.009 0.000 1.099 263 V CA -0.491 61.793 62.300 -0.027 0.000 0.971 263 V CB 1.452 33.266 31.823 -0.015 0.000 1.028 263 V HN 0.252 nan 8.190 nan 0.000 0.430 264 G N 1.059 109.856 108.800 -0.005 0.000 2.545 264 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.222 264 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.222 264 G C 0.604 175.508 174.900 0.007 0.000 1.126 264 G CA 1.575 46.675 45.100 0.000 0.000 0.754 264 G HN 0.866 nan 8.290 nan 0.000 0.583 265 K N -0.177 120.231 120.400 0.012 0.000 2.656 265 K HA 0.239 4.556 4.320 -0.005 0.000 0.253 265 K C -0.821 175.798 176.600 0.032 0.000 1.002 265 K CA -0.383 55.916 56.287 0.020 0.000 0.880 265 K CB 1.144 33.655 32.500 0.018 0.000 1.232 265 K HN 0.122 nan 8.250 nan 0.000 0.456 266 Q N 1.883 121.707 119.800 0.040 0.000 2.271 266 Q HA 0.176 4.513 4.340 -0.005 0.000 0.273 266 Q C -0.725 175.319 176.000 0.073 0.000 1.051 266 Q CA 0.400 56.241 55.803 0.062 0.000 0.901 266 Q CB 1.144 29.923 28.738 0.068 0.000 1.174 266 Q HN 0.421 nan 8.270 nan 0.000 0.385 267 S N 1.088 116.843 115.700 0.092 0.000 2.595 267 S HA 0.480 4.947 4.470 -0.005 0.000 0.281 267 S C -0.740 173.948 174.600 0.148 0.000 1.117 267 S CA -0.763 57.492 58.200 0.093 0.000 0.873 267 S CB 2.143 65.377 63.200 0.056 0.000 1.108 267 S HN 0.450 nan 8.310 nan 0.000 0.477 268 T N 2.478 117.119 114.554 0.145 0.000 2.795 268 T HA 0.606 4.953 4.350 -0.005 0.000 0.282 268 T C -0.511 174.195 174.700 0.010 0.000 0.980 268 T CA -0.358 61.840 62.100 0.163 0.000 1.012 268 T CB 0.204 69.218 68.868 0.243 0.000 0.936 268 T HN 0.305 nan 8.240 nan 0.000 0.457 269 L N 2.566 123.725 121.223 -0.106 0.000 2.303 269 L HA 0.653 4.990 4.340 -0.005 0.000 0.266 269 L C 0.022 176.786 176.870 -0.178 0.000 1.011 269 L CA -1.145 53.625 54.840 -0.116 0.000 0.818 269 L CB 1.864 43.865 42.059 -0.097 0.000 1.326 269 L HN 0.362 nan 8.230 nan 0.000 0.435 270 K N 2.041 122.363 120.400 -0.129 0.000 2.471 270 K HA 0.507 4.824 4.320 -0.005 0.000 0.252 270 K C -1.094 175.440 176.600 -0.111 0.000 0.938 270 K CA -0.617 55.589 56.287 -0.136 0.000 0.796 270 K CB 2.438 34.879 32.500 -0.099 0.000 1.161 270 K HN 0.520 nan 8.250 nan 0.000 0.425 271 M N 3.141 122.670 119.600 -0.119 0.000 2.252 271 M HA -0.037 4.440 4.480 -0.005 0.000 0.348 271 M C 0.578 176.839 176.300 -0.065 0.000 1.334 271 M CA 0.183 55.430 55.300 -0.089 0.000 1.071 271 M CB 0.021 32.568 32.600 -0.089 0.000 1.763 271 M HN 0.646 nan 8.290 nan 0.000 0.452 272 D N 2.816 123.181 120.400 -0.058 0.000 2.425 272 D HA 0.125 4.762 4.640 -0.005 0.000 0.274 272 D C 0.717 176.997 176.300 -0.034 0.000 1.242 272 D CA -0.209 53.754 54.000 -0.061 0.000 1.060 272 D CB 0.395 41.155 40.800 -0.068 0.000 1.112 272 D HN 0.460 nan 8.370 nan 0.000 0.561 273 R N -1.159 119.298 120.500 -0.072 0.000 2.189 273 R HA -0.021 4.316 4.340 -0.005 0.000 0.223 273 R C 1.855 178.271 176.300 0.194 0.000 1.092 273 R CA 1.270 57.363 56.100 -0.012 0.000 0.989 273 R CB -0.150 29.895 30.300 -0.424 0.000 0.876 273 R HN 0.574 nan 8.270 nan 0.000 0.457 274 S N -1.132 114.598 115.700 0.050 0.000 2.575 274 S HA 0.254 4.721 4.470 -0.005 0.000 0.215 274 S C 1.017 175.584 174.600 -0.055 0.000 0.966 274 S CA 0.006 58.211 58.200 0.008 0.000 0.911 274 S CB 0.498 63.694 63.200 -0.007 0.000 0.780 274 S HN 0.495 nan 8.310 nan 0.000 0.514 275 G N 0.982 109.759 108.800 -0.039 0.000 2.527 275 G HA2 -0.144 3.813 3.960 -0.005 0.000 0.227 275 G HA3 -0.144 3.813 3.960 -0.005 0.000 0.227 275 G C -0.692 174.167 174.900 -0.069 0.000 1.291 275 G CA -0.151 44.906 45.100 -0.072 0.000 0.904 275 G HN 0.757 nan 8.290 nan 0.000 0.577 276 M N 0.875 120.426 119.600 -0.081 0.000 2.322 276 M HA 0.568 5.045 4.480 -0.005 0.000 0.285 276 M C 0.196 176.459 176.300 -0.063 0.000 1.119 276 M CA -0.003 55.258 55.300 -0.065 0.000 0.953 276 M CB 2.126 34.687 32.600 -0.066 0.000 1.701 276 M HN 1.390 nan 8.290 nan 0.000 0.479 277 T N 0.893 115.427 114.554 -0.034 0.000 2.934 277 T HA 0.345 4.692 4.350 -0.005 0.000 0.283 277 T C 0.791 175.517 174.700 0.042 0.000 1.005 277 T CA -0.959 61.138 62.100 -0.004 0.000 1.041 277 T CB 1.391 70.262 68.868 0.005 0.000 1.042 277 T HN 0.713 nan 8.240 nan 0.000 0.505 278 L N 1.994 123.290 121.223 0.122 0.000 2.051 278 L HA -0.066 4.271 4.340 -0.005 0.000 0.214 278 L C 2.719 179.625 176.870 0.060 0.000 1.076 278 L CA 2.649 57.569 54.840 0.133 0.000 0.758 278 L CB -1.490 40.675 42.059 0.177 0.000 0.890 278 L HN 0.952 nan 8.230 nan 0.000 0.433 279 A N -0.999 121.847 122.820 0.044 0.000 1.908 279 A HA -0.297 4.020 4.320 -0.005 0.000 0.218 279 A C 2.346 179.937 177.584 0.012 0.000 1.181 279 A CA 1.924 53.973 52.037 0.020 0.000 0.627 279 A CB -0.738 18.271 19.000 0.015 0.000 0.818 279 A HN 0.676 nan 8.150 nan 0.000 0.445 280 E N -0.296 119.910 120.200 0.009 0.000 2.107 280 E HA -0.030 4.317 4.350 -0.005 0.000 0.191 280 E C 2.085 178.685 176.600 0.000 0.000 0.982 280 E CA 0.846 57.245 56.400 -0.001 0.000 0.809 280 E CB -0.257 29.437 29.700 -0.011 0.000 0.756 280 E HN 0.529 nan 8.360 nan 0.000 0.459 281 A N 1.031 123.857 122.820 0.010 0.000 1.908 281 A HA -0.168 4.148 4.320 -0.005 0.000 0.218 281 A C 2.148 179.743 177.584 0.018 0.000 1.181 281 A CA 1.292 53.339 52.037 0.015 0.000 0.627 281 A CB -0.630 18.392 19.000 0.036 0.000 0.818 281 A HN 0.304 nan 8.150 nan 0.000 0.445 282 L N -0.888 120.346 121.223 0.018 0.000 2.027 282 L HA -0.057 4.280 4.340 -0.005 0.000 0.206 282 L C 2.871 179.743 176.870 0.004 0.000 1.074 282 L CA 1.138 55.984 54.840 0.010 0.000 0.745 282 L CB -0.915 41.146 42.059 0.003 0.000 0.898 282 L HN 0.451 nan 8.230 nan 0.000 0.433 283 G N -0.235 108.566 108.800 0.001 0.000 2.432 283 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.219 283 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.219 283 G C 1.383 176.282 174.900 -0.002 0.000 1.135 283 G CA 0.699 45.798 45.100 -0.002 0.000 0.767 283 G HN 0.301 nan 8.290 nan 0.000 0.550 284 N N 1.051 119.750 118.700 -0.002 0.000 2.331 284 N HA 0.007 4.744 4.740 -0.005 0.000 0.180 284 N C 2.031 177.543 175.510 0.003 0.000 1.019 284 N CA 0.929 53.977 53.050 -0.003 0.000 0.881 284 N CB -0.250 38.231 38.487 -0.008 0.000 0.972 284 N HN 0.292 nan 8.380 nan 0.000 0.435 285 A N 0.470 123.295 122.820 0.009 0.000 2.291 285 A HA 0.099 4.416 4.320 -0.005 0.000 0.220 285 A C 0.249 177.838 177.584 0.008 0.000 1.262 285 A CA -0.013 52.032 52.037 0.014 0.000 0.867 285 A CB -0.486 18.526 19.000 0.020 0.000 0.888 285 A HN 0.305 nan 8.150 nan 0.000 0.487 286 E N -2.224 117.978 120.200 0.003 0.000 2.868 286 E HA -0.171 4.176 4.350 -0.005 0.000 0.278 286 E C 0.626 177.224 176.600 -0.002 0.000 1.009 286 E CA 0.496 56.897 56.400 0.001 0.000 0.856 286 E CB -2.064 27.637 29.700 0.002 0.000 1.428 286 E HN 1.876 nan 8.360 nan 0.000 0.423 287 G N -0.317 108.481 108.800 -0.003 0.000 2.781 287 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.683 287 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.683 287 G C -0.091 174.803 174.900 -0.011 0.000 1.390 287 G CA -0.426 44.670 45.100 -0.007 0.000 0.850 287 G HN 0.251 nan 8.290 nan 0.000 0.557 288 I N 0.857 121.417 120.570 -0.017 0.000 2.587 288 I HA 0.173 4.340 4.170 -0.005 0.000 0.284 288 I C 1.526 177.630 176.117 -0.022 0.000 1.134 288 I CA 0.289 61.574 61.300 -0.026 0.000 1.410 288 I CB 1.079 39.061 38.000 -0.030 0.000 1.392 288 I HN 0.578 nan 8.210 nan 0.000 0.545 289 S N 6.044 121.729 115.700 -0.024 0.000 2.973 289 S HA -0.082 4.385 4.470 -0.005 0.000 0.357 289 S C 1.281 175.872 174.600 -0.016 0.000 1.159 289 S CA -0.263 57.927 58.200 -0.018 0.000 1.423 289 S CB -0.059 63.130 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.904 122.697 119.800 -0.012 0.000 2.541 290 Q HA -0.057 4.280 4.340 -0.005 0.000 0.215 290 Q C 0.616 176.611 176.000 -0.007 0.000 0.977 290 Q CA 0.934 56.731 55.803 -0.010 0.000 0.934 290 Q CB 0.130 28.863 28.738 -0.008 0.000 0.988 290 Q HN 0.747 nan 8.270 nan 0.000 0.521 291 E N -1.537 118.659 120.200 -0.006 0.000 2.562 291 E HA 0.179 4.525 4.350 -0.005 0.000 0.214 291 E C 0.760 177.359 176.600 -0.002 0.000 0.979 291 E CA 0.174 56.572 56.400 -0.003 0.000 1.002 291 E CB 0.658 30.357 29.700 -0.002 0.000 1.048 291 E HN 0.186 nan 8.360 nan 0.000 0.488 292 M N -0.717 118.880 119.600 -0.004 0.000 2.204 292 M HA 0.135 4.612 4.480 -0.005 0.000 0.407 292 M C -0.054 176.244 176.300 -0.004 0.000 0.920 292 M CA -0.141 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.185 33.784 32.600 -0.001 0.000 2.010 292 M HN -0.040 nan 8.290 nan 0.000 0.674 293 S N 0.504 116.198 115.700 -0.010 0.000 2.523 293 S HA 0.281 4.747 4.470 -0.005 0.000 0.275 293 S C -0.282 174.316 174.600 -0.004 0.000 1.281 293 S CA -0.486 57.705 58.200 -0.016 0.000 1.050 293 S CB 1.052 64.237 63.200 -0.026 0.000 0.937 293 S HN 0.187 nan 8.310 nan 0.000 0.492 294 D N 2.683 123.086 120.400 0.006 0.000 2.470 294 D HA 0.413 5.050 4.640 -0.005 0.000 0.226 294 D C 1.209 177.515 176.300 0.010 0.000 1.196 294 D CA -0.175 53.838 54.000 0.022 0.000 0.979 294 D CB 0.351 41.184 40.800 0.055 0.000 1.059 294 D HN 0.664 nan 8.370 nan 0.000 0.515 295 A N 2.628 125.444 122.820 -0.006 0.000 2.076 295 A HA -0.167 4.150 4.320 -0.005 0.000 0.220 295 A C 1.908 179.468 177.584 -0.039 0.000 1.160 295 A CA 1.778 53.800 52.037 -0.025 0.000 0.653 295 A CB -0.670 18.316 19.000 -0.023 0.000 0.801 295 A HN 0.571 nan 8.150 nan 0.000 0.455 296 T N -3.206 111.336 114.554 -0.021 0.000 3.361 296 T HA 0.353 4.700 4.350 -0.005 0.000 0.251 296 T C 0.694 175.364 174.700 -0.049 0.000 1.131 296 T CA 0.542 62.621 62.100 -0.035 0.000 1.001 296 T CB -0.213 68.654 68.868 -0.001 0.000 1.003 296 T HN 0.586 nan 8.240 nan 0.000 0.558 297 G N 1.233 110.010 108.800 -0.039 0.000 4.566 297 G HA2 0.557 4.514 3.960 -0.005 0.000 0.307 297 G HA3 0.557 4.514 3.960 -0.005 0.000 0.307 297 G C -0.483 174.387 174.900 -0.049 0.000 1.383 297 G CA -0.664 44.462 45.100 0.042 0.000 0.910 297 G HN 0.560 nan 8.290 nan 0.000 0.538 298 I N 1.127 121.492 120.570 -0.341 0.000 2.355 298 I HA 0.511 4.678 4.170 -0.005 0.000 0.288 298 I C -0.851 175.026 176.117 -0.400 0.000 0.999 298 I CA -0.717 60.457 61.300 -0.211 0.000 1.163 298 I CB 1.409 39.313 38.000 -0.160 0.000 1.316 298 I HN 0.084 nan 8.210 nan 0.000 0.454 299 F N 5.145 125.160 119.950 0.108 0.000 2.546 299 F HA 0.583 5.104 4.527 -0.010 0.000 0.320 299 F C -0.155 175.747 175.800 0.169 0.000 1.076 299 F CA -0.946 57.142 58.000 0.145 0.000 0.928 299 F CB 2.113 41.234 39.000 0.202 0.000 1.189 299 F HN -0.057 nan 8.300 nan 0.000 0.465 300 V N 3.479 123.624 119.914 0.385 0.000 2.357 300 V HA 0.297 4.413 4.120 -0.005 0.000 0.281 300 V C -0.779 175.587 176.094 0.454 0.000 1.015 300 V CA -0.780 61.751 62.300 0.385 0.000 0.827 300 V CB 1.426 33.465 31.823 0.360 0.000 1.018 300 V HN 0.510 nan 8.190 nan 0.000 0.432 301 V N 5.712 125.837 119.914 0.351 0.000 2.353 301 V HA 0.412 4.529 4.120 -0.005 0.000 0.264 301 V C 0.417 176.679 176.094 0.280 0.000 1.049 301 V CA -0.390 62.078 62.300 0.280 0.000 0.896 301 V CB 0.723 32.660 31.823 0.190 0.000 1.025 301 V HN 0.814 nan 8.190 nan 0.000 0.475 302 R N 4.454 125.138 120.500 0.306 0.000 2.275 302 R HA 0.330 4.666 4.340 -0.005 0.000 0.326 302 R C 0.152 176.569 176.300 0.195 0.000 0.973 302 R CA -0.468 55.795 56.100 0.271 0.000 0.854 302 R CB 0.890 31.400 30.300 0.351 0.000 1.156 302 R HN 0.831 nan 8.270 nan 0.000 0.487 303 Q N 3.566 123.460 119.800 0.157 0.000 2.369 303 Q HA -0.004 4.333 4.340 -0.005 0.000 0.295 303 Q C -1.168 174.889 176.000 0.093 0.000 1.075 303 Q CA 0.241 56.107 55.803 0.106 0.000 0.941 303 Q CB 0.726 29.513 28.738 0.081 0.000 1.260 303 Q HN 0.525 nan 8.270 nan 0.000 0.417 304 L N 3.002 124.267 121.223 0.069 0.000 2.279 304 L HA 0.627 4.964 4.340 -0.005 0.000 0.262 304 L C -1.400 175.492 176.870 0.037 0.000 1.019 304 L CA -0.363 54.514 54.840 0.060 0.000 0.823 304 L CB 2.168 44.266 42.059 0.066 0.000 1.358 304 L HN 0.707 nan 8.230 nan 0.000 0.432 305 K N 0.894 121.313 120.400 0.032 0.000 2.542 305 K HA 0.574 4.891 4.320 -0.005 0.000 0.259 305 K C -0.308 176.304 176.600 0.019 0.000 0.932 305 K CA -0.255 56.044 56.287 0.019 0.000 0.820 305 K CB 1.913 34.421 32.500 0.014 0.000 1.345 305 K HN 0.834 nan 8.250 nan 0.000 0.432 306 G N 1.771 110.579 108.800 0.013 0.000 2.137 306 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.237 306 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.237 306 G C -0.207 174.703 174.900 0.017 0.000 1.002 306 G CA 0.437 45.545 45.100 0.013 0.000 0.702 306 G HN 0.648 nan 8.290 nan 0.000 0.515 307 D N -0.935 119.477 120.400 0.020 0.000 2.357 307 D HA 0.519 5.156 4.640 -0.005 0.000 0.242 307 D C 1.697 178.008 176.300 0.018 0.000 1.153 307 D CA -0.571 53.443 54.000 0.024 0.000 0.918 307 D CB 0.602 41.420 40.800 0.029 0.000 1.181 307 D HN 0.038 nan 8.370 nan 0.000 0.435 308 R N 0.323 120.834 120.500 0.020 0.000 2.123 308 R HA 0.024 4.361 4.340 -0.005 0.000 0.209 308 R C 1.925 178.234 176.300 0.015 0.000 1.078 308 R CA 1.086 57.195 56.100 0.016 0.000 1.028 308 R CB -1.369 28.941 30.300 0.016 0.000 0.939 308 R HN 0.641 nan 8.270 nan 0.000 0.463 309 T N -1.580 112.985 114.554 0.018 0.000 3.163 309 T HA 0.101 4.447 4.350 -0.005 0.000 0.260 309 T C 1.300 176.009 174.700 0.015 0.000 1.156 309 T CA 0.874 62.984 62.100 0.016 0.000 1.072 309 T CB -0.080 68.799 68.868 0.017 0.000 0.937 309 T HN 0.450 nan 8.240 nan 0.000 0.528 310 G N 1.148 109.957 108.800 0.015 0.000 2.141 310 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.242 310 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.242 310 G C -0.002 174.906 174.900 0.014 0.000 0.982 310 G CA -0.198 44.910 45.100 0.013 0.000 0.662 310 G HN 0.559 nan 8.290 nan 0.000 0.527 311 K N 0.381 120.793 120.400 0.020 0.000 2.237 311 K HA 0.566 4.883 4.320 -0.005 0.000 0.270 311 K C 1.623 178.236 176.600 0.023 0.000 1.015 311 K CA -0.102 56.199 56.287 0.023 0.000 0.949 311 K CB 1.010 33.530 32.500 0.033 0.000 0.976 311 K HN 0.648 nan 8.250 nan 0.000 0.472 312 I N -2.419 118.163 120.570 0.021 0.000 4.227 312 I HA 0.407 4.574 4.170 -0.005 0.000 0.334 312 I C 0.134 176.270 176.117 0.032 0.000 1.341 312 I CA -0.393 60.916 61.300 0.016 0.000 1.123 312 I CB 0.875 38.870 38.000 -0.008 0.000 1.097 312 I HN 0.310 nan 8.210 nan 0.000 0.399 313 A N 0.817 123.665 122.820 0.046 0.000 2.565 313 A HA 0.566 4.883 4.320 -0.005 0.000 0.298 313 A C -1.951 175.678 177.584 0.075 0.000 1.062 313 A CA -0.597 51.481 52.037 0.068 0.000 0.723 313 A CB 0.975 20.012 19.000 0.062 0.000 1.282 313 A HN 0.105 nan 8.150 nan 0.000 0.400 314 D N 1.259 121.716 120.400 0.095 0.000 2.210 314 D HA 0.617 5.254 4.640 -0.005 0.000 0.249 314 D C -0.231 176.052 176.300 -0.027 0.000 1.062 314 D CA 0.330 54.346 54.000 0.028 0.000 0.891 314 D CB 1.281 42.057 40.800 -0.039 0.000 1.186 314 D HN 0.453 nan 8.370 nan 0.000 0.432 315 I N 1.948 122.458 120.570 -0.100 0.000 2.433 315 I HA 0.282 4.449 4.170 -0.005 0.000 0.292 315 I C -0.911 175.139 176.117 -0.112 0.000 1.001 315 I CA -0.953 60.355 61.300 0.015 0.000 1.119 315 I CB 1.165 39.234 38.000 0.114 0.000 1.289 315 I HN 0.177 nan 8.210 nan 0.000 0.438 316 Y N 4.301 124.744 120.300 0.239 0.000 2.328 316 Y HA 0.402 4.950 4.550 -0.003 0.000 0.336 316 Y C 0.075 175.956 175.900 -0.030 0.000 0.960 316 Y CA -0.597 57.557 58.100 0.089 0.000 1.134 316 Y CB 1.504 39.908 38.460 -0.094 0.000 1.166 316 Y HN 0.481 nan 8.280 nan 0.000 0.464 317 Q N 3.501 123.298 119.800 -0.005 0.000 2.282 317 Q HA 0.602 4.939 4.340 -0.005 0.000 0.260 317 Q C -2.002 173.823 176.000 -0.293 0.000 0.964 317 Q CA -1.093 54.484 55.803 -0.376 0.000 0.880 317 Q CB 1.692 30.228 28.738 -0.337 0.000 1.286 317 Q HN 0.757 nan 8.270 nan 0.000 0.445 318 L N 4.104 125.100 121.223 -0.378 0.000 2.356 318 L HA 0.418 4.755 4.340 -0.005 0.000 0.277 318 L C -1.087 175.656 176.870 -0.212 0.000 0.996 318 L CA -0.344 54.351 54.840 -0.242 0.000 0.822 318 L CB 1.642 43.570 42.059 -0.218 0.000 1.256 318 L HN 0.661 nan 8.230 nan 0.000 0.413 319 N N 4.155 122.774 118.700 -0.136 0.000 2.868 319 N HA 0.321 5.057 4.740 -0.005 0.000 0.252 319 N C -0.230 175.237 175.510 -0.072 0.000 1.130 319 N CA 0.182 53.174 53.050 -0.096 0.000 1.026 319 N CB 0.828 39.277 38.487 -0.063 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.762 125.536 122.820 -0.077 0.000 2.797 320 A HA 0.140 4.457 4.320 -0.005 0.000 0.287 320 A C 1.338 178.898 177.584 -0.040 0.000 1.369 320 A CA -0.316 51.688 52.037 -0.056 0.000 0.968 320 A CB -0.165 18.798 19.000 -0.062 0.000 1.069 320 A HN 0.666 nan 8.150 nan 0.000 0.571 321 Q N -0.042 119.738 119.800 -0.033 0.000 2.291 321 Q HA -0.106 4.231 4.340 -0.005 0.000 0.205 321 Q C -0.233 175.756 176.000 -0.018 0.000 0.970 321 Q CA 0.681 56.471 55.803 -0.022 0.000 0.876 321 Q CB 0.156 28.884 28.738 -0.016 0.000 0.935 321 Q HN 0.641 nan 8.270 nan 0.000 0.455 322 D N -0.865 119.522 120.400 -0.021 0.000 2.329 322 D HA 0.243 4.880 4.640 -0.005 0.000 0.232 322 D C 0.109 176.398 176.300 -0.019 0.000 1.088 322 D CA -0.211 53.779 54.000 -0.017 0.000 0.835 322 D CB 1.399 42.190 40.800 -0.015 0.000 1.078 322 D HN 0.063 nan 8.370 nan 0.000 0.495 323 A N 2.844 125.655 122.820 -0.015 0.000 2.234 323 A HA -0.132 4.184 4.320 -0.005 0.000 0.216 323 A C 1.945 179.520 177.584 -0.014 0.000 1.167 323 A CA 1.645 53.673 52.037 -0.015 0.000 0.698 323 A CB -0.380 18.613 19.000 -0.012 0.000 0.779 323 A HN 0.560 nan 8.150 nan 0.000 0.475 324 S N -0.306 115.386 115.700 -0.013 0.000 2.395 324 S HA 0.168 4.635 4.470 -0.005 0.000 0.225 324 S C 1.988 176.580 174.600 -0.013 0.000 1.027 324 S CA 0.792 58.986 58.200 -0.011 0.000 0.965 324 S CB -0.593 62.602 63.200 -0.008 0.000 0.812 324 S HN 0.856 nan 8.310 nan 0.000 0.482 325 A N 1.181 123.989 122.820 -0.019 0.000 2.186 325 A HA 0.123 4.440 4.320 -0.005 0.000 0.219 325 A C 2.012 179.578 177.584 -0.031 0.000 1.159 325 A CA 1.385 53.406 52.037 -0.027 0.000 0.680 325 A CB -0.796 18.182 19.000 -0.036 0.000 0.787 325 A HN 0.516 nan 8.150 nan 0.000 0.467 326 M N -0.884 118.701 119.600 -0.025 0.000 2.557 326 M HA 0.027 4.504 4.480 -0.005 0.000 0.259 326 M C 1.715 178.008 176.300 -0.011 0.000 1.086 326 M CA 0.765 56.052 55.300 -0.022 0.000 1.096 326 M CB -0.371 32.218 32.600 -0.017 0.000 1.424 326 M HN 0.193 nan 8.290 nan 0.000 0.488 327 V N -0.243 119.666 119.914 -0.008 0.000 2.515 327 V HA -0.217 3.900 4.120 -0.005 0.000 0.250 327 V C 1.901 178.000 176.094 0.007 0.000 1.058 327 V CA 1.744 64.044 62.300 -0.000 0.000 1.064 327 V CB -0.244 31.579 31.823 0.000 0.000 0.675 327 V HN 0.570 nan 8.190 nan 0.000 0.461 328 L N 0.139 121.363 121.223 0.002 0.000 2.217 328 L HA 0.052 4.389 4.340 -0.005 0.000 0.211 328 L C 2.618 179.511 176.870 0.037 0.000 1.107 328 L CA 1.205 56.054 54.840 0.015 0.000 0.783 328 L CB -1.148 40.906 42.059 -0.009 0.000 0.919 328 L HN 0.468 nan 8.230 nan 0.000 0.442 329 G N 0.145 108.953 108.800 0.014 0.000 2.432 329 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 329 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 329 G C 1.631 176.570 174.900 0.064 0.000 1.135 329 G CA 1.337 46.458 45.100 0.034 0.000 0.767 329 G HN 0.462 nan 8.290 nan 0.000 0.550 330 T N -2.065 112.513 114.554 0.040 0.000 3.113 330 T HA 0.192 4.538 4.350 -0.005 0.000 0.256 330 T C 1.396 176.115 174.700 0.031 0.000 1.131 330 T CA 0.974 63.092 62.100 0.029 0.000 1.074 330 T CB 0.153 69.029 68.868 0.014 0.000 0.944 330 T HN 0.408 nan 8.240 nan 0.000 0.516 331 E N -0.203 120.030 120.200 0.054 0.000 2.693 331 E HA 0.318 4.665 4.350 -0.005 0.000 0.214 331 E C -0.923 175.724 176.600 0.078 0.000 0.990 331 E CA -0.512 55.913 56.400 0.042 0.000 1.047 331 E CB 0.463 30.184 29.700 0.035 0.000 1.039 331 E HN 0.480 nan 8.360 nan 0.000 0.475 332 F N 2.229 122.139 119.950 -0.067 0.000 2.332 332 F HA 0.345 4.870 4.527 -0.004 0.000 0.368 332 F C -0.176 175.563 175.800 -0.101 0.000 1.110 332 F CA -1.039 56.901 58.000 -0.100 0.000 1.087 332 F CB 0.954 39.889 39.000 -0.109 0.000 1.235 332 F HN -0.218 nan 8.300 nan 0.000 0.470 333 Q N 5.599 125.055 119.800 -0.574 0.000 2.295 333 Q HA 0.369 4.706 4.340 -0.005 0.000 0.259 333 Q C -0.654 174.997 176.000 -0.581 0.000 0.976 333 Q CA 0.056 55.596 55.803 -0.437 0.000 0.923 333 Q CB 0.699 29.238 28.738 -0.332 0.000 1.185 333 Q HN 0.737 nan 8.270 nan 0.000 0.410 337 Y N -1.350 118.914 120.300 -0.060 0.000 4.928 337 Y HA -0.222 4.324 4.550 -0.006 0.000 0.272 337 Y C 0.580 176.588 175.900 0.180 0.000 0.889 337 Y CA 0.588 58.737 58.100 0.083 0.000 1.783 337 Y CB -2.080 36.480 38.460 0.167 0.000 1.218 337 Y HN 0.405 nan 8.280 nan 0.000 0.500 338 D N 1.431 121.941 120.400 0.182 0.000 2.506 338 D HA 0.280 4.917 4.640 -0.005 0.000 0.234 338 D C 0.463 176.933 176.300 0.283 0.000 1.143 338 D CA 0.737 54.865 54.000 0.213 0.000 0.871 338 D CB 0.429 41.314 40.800 0.142 0.000 1.190 338 D HN 0.245 nan 8.370 nan 0.000 0.459 339 I N 1.780 122.546 120.570 0.327 0.000 2.354 339 I HA 0.195 4.361 4.170 -0.005 0.000 0.292 339 I C -0.291 176.006 176.117 0.301 0.000 0.989 339 I CA -0.976 60.533 61.300 0.349 0.000 1.188 339 I CB 1.653 39.839 38.000 0.310 0.000 1.342 339 I HN -0.086 nan 8.210 nan 0.000 0.457 340 V N 7.073 127.151 119.914 0.273 0.000 2.350 340 V HA 0.252 4.369 4.120 -0.005 0.000 0.276 340 V C -0.774 175.494 176.094 0.289 0.000 1.028 340 V CA -0.517 61.933 62.300 0.251 0.000 0.860 340 V CB 1.050 32.973 31.823 0.168 0.000 0.990 340 V HN 0.499 nan 8.190 nan 0.000 0.453 341 Y N 4.884 125.303 120.300 0.199 0.000 2.446 341 Y HA 0.732 5.278 4.550 -0.007 0.000 0.345 341 Y C -0.617 175.414 175.900 0.219 0.000 0.984 341 Y CA -0.807 57.403 58.100 0.184 0.000 1.058 341 Y CB 2.074 40.628 38.460 0.158 0.000 1.220 341 Y HN 0.366 nan 8.280 nan 0.000 0.455 342 V N 5.081 124.600 119.914 -0.657 0.000 2.487 342 V HA 0.358 4.474 4.120 -0.005 0.000 0.298 342 V C -0.171 175.514 176.094 -0.682 0.000 1.028 342 V CA -0.730 61.319 62.300 -0.419 0.000 0.860 342 V CB 1.562 33.251 31.823 -0.223 0.000 0.991 342 V HN 0.900 nan 8.190 nan 0.000 0.427 343 T N 1.079 115.538 114.554 -0.160 0.000 2.904 343 T HA 0.360 4.707 4.350 -0.005 0.000 0.290 343 T C 0.236 174.953 174.700 0.029 0.000 1.018 343 T CA -0.423 61.720 62.100 0.071 0.000 1.075 343 T CB 0.980 70.047 68.868 0.332 0.000 0.986 343 T HN 0.582 nan 8.240 nan 0.000 0.523 344 T N 2.602 117.201 114.554 0.075 0.000 2.884 344 T HA 0.538 4.884 4.350 -0.005 0.000 0.298 344 T C 0.816 175.547 174.700 0.051 0.000 0.998 344 T CA -0.369 61.759 62.100 0.048 0.000 1.124 344 T CB 0.622 69.526 68.868 0.060 0.000 0.931 344 T HN 0.984 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.032 0.000 2.254 345 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 345 A CA 0.000 52.055 52.037 0.030 0.000 0.836 345 A CB 0.000 19.011 19.000 0.018 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486