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 3csw_1_D DATA FIRST_RESID 0 DATA SEQUENCE HVLIWWRGKF RRADEISLDF SLFEKSLQGA VYETLRTYSR APFAAYKHYT DATA SEQUENCE RLKRSADFFN LPLSLSFDEF TKVLKAGADE FKQEVRIKVY LFPDSGEVLF DATA SEQUENCE VFSPLNIPDL ETGVEVKISN VRRIPDLSTP PALKITGRTD IVLARREIVD DATA SEQUENCE CYDVILLGLN GQVCEGSFSN VFLVKEGKLI TPSLDSGILD GITRENVIKL DATA SEQUENCE AKSLEIPVEE RVVWVWELFE ADEXFLTHTS AGVVPVRRLN EHSFFEEEPG DATA SEQUENCE PVTATLXENF EPFVLNLEEN WVGI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.466 175.328 0.229 0.000 0.993 0 H CA 0.000 56.118 56.048 0.116 0.000 1.023 0 H CB 0.000 29.828 29.762 0.109 0.000 1.292 1 V N 1.699 121.734 119.914 0.201 0.000 2.435 1 V HA 0.672 4.792 4.120 -0.001 0.000 0.290 1 V C 0.108 176.375 176.094 0.288 0.000 1.030 1 V CA -0.669 61.794 62.300 0.272 0.000 0.881 1 V CB 1.508 33.448 31.823 0.194 0.000 0.983 1 V HN 0.712 nan 8.190 nan 0.000 0.445 2 L N 7.207 128.691 121.223 0.436 0.000 2.329 2 L HA 0.775 5.115 4.340 -0.001 0.000 0.279 2 L C -0.489 176.726 176.870 0.574 0.000 1.014 2 L CA -0.075 55.011 54.840 0.410 0.000 0.814 2 L CB 1.590 43.848 42.059 0.332 0.000 1.257 2 L HN 0.707 nan 8.230 nan 0.000 0.424 3 I N 0.737 121.616 120.570 0.515 0.000 2.740 3 I HA 0.614 4.784 4.170 -0.001 0.000 0.303 3 I C -1.780 174.740 176.117 0.671 0.000 1.044 3 I CA -0.658 60.997 61.300 0.591 0.000 1.064 3 I CB 1.941 40.162 38.000 0.369 0.000 1.249 3 I HN 0.849 nan 8.210 nan 0.000 0.433 4 W N 7.323 128.931 121.300 0.513 0.000 2.587 4 W HA 0.584 5.243 4.660 -0.002 0.000 0.324 4 W C -1.909 174.891 176.519 0.468 0.000 1.040 4 W CA -0.519 56.949 57.345 0.204 0.000 1.222 4 W CB 1.371 30.709 29.460 -0.202 0.000 1.381 4 W HN 0.712 nan 8.180 nan 0.000 0.483 5 W N 8.005 129.022 121.300 -0.472 0.000 3.615 5 W HA 0.290 4.949 4.660 -0.001 0.000 0.319 5 W C -0.379 175.753 176.519 -0.646 0.000 1.172 5 W CA -1.029 56.148 57.345 -0.279 0.000 1.240 5 W CB 1.141 30.581 29.460 -0.034 0.000 1.313 5 W HN 0.584 nan 8.180 nan 0.000 0.487 6 R N 3.921 123.869 120.500 -0.920 0.000 3.188 6 R HA -0.214 4.125 4.340 -0.001 0.000 0.247 6 R C 0.867 176.729 176.300 -0.729 0.000 0.918 6 R CA 1.470 57.067 56.100 -0.838 0.000 0.629 6 R CB -1.757 27.967 30.300 -0.960 0.000 1.087 6 R HN 1.224 nan 8.270 nan 0.000 0.462 7 G N -0.535 107.676 108.800 -0.980 0.000 2.253 7 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.251 7 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.251 7 G C 0.035 174.577 174.900 -0.597 0.000 0.998 7 G CA 0.851 45.638 45.100 -0.521 0.000 0.621 7 G HN 0.663 nan 8.290 nan 0.000 0.524 8 K N -0.949 118.864 120.400 -0.978 0.000 2.533 8 K HA 0.731 5.050 4.320 -0.001 0.000 0.272 8 K C -0.979 175.247 176.600 -0.624 0.000 0.985 8 K CA -1.307 54.620 56.287 -0.600 0.000 0.876 8 K CB 1.131 33.507 32.500 -0.207 0.000 1.452 8 K HN -0.008 nan 8.250 nan 0.000 0.439 9 F N 1.225 121.137 119.950 -0.063 0.000 2.399 9 F HA 0.433 4.959 4.527 -0.000 0.000 0.342 9 F C 0.439 176.268 175.800 0.049 0.000 1.106 9 F CA 0.002 58.051 58.000 0.082 0.000 1.196 9 F CB 1.146 40.218 39.000 0.120 0.000 1.163 9 F HN 0.350 nan 8.300 nan 0.000 0.547 10 R N 0.434 121.109 120.500 0.292 0.000 2.740 10 R HA 0.756 5.095 4.340 -0.001 0.000 0.273 10 R C -0.504 175.905 176.300 0.181 0.000 0.998 10 R CA -1.339 54.872 56.100 0.186 0.000 0.900 10 R CB 1.171 31.563 30.300 0.153 0.000 1.223 10 R HN 0.639 nan 8.270 nan 0.000 0.466 11 R N 0.821 121.391 120.500 0.117 0.000 2.491 11 R HA 0.489 4.828 4.340 -0.001 0.000 0.283 11 R C 0.307 176.669 176.300 0.102 0.000 1.072 11 R CA 0.320 56.478 56.100 0.096 0.000 1.048 11 R CB 0.004 30.337 30.300 0.054 0.000 0.983 11 R HN 0.770 nan 8.270 nan 0.000 0.450 12 A N 2.792 125.680 122.820 0.114 0.000 3.056 12 A HA 0.373 4.692 4.320 -0.001 0.000 0.274 12 A C 0.082 177.704 177.584 0.062 0.000 1.661 12 A CA -0.015 52.081 52.037 0.097 0.000 1.363 12 A CB -0.528 18.549 19.000 0.128 0.000 1.139 12 A HN 0.927 nan 8.150 nan 0.000 0.598 13 D N 0.553 120.979 120.400 0.044 0.000 2.634 13 D HA 0.095 4.734 4.640 -0.001 0.000 0.262 13 D C 0.216 176.522 176.300 0.011 0.000 1.354 13 D CA 0.485 54.501 54.000 0.027 0.000 1.028 13 D CB -0.127 40.687 40.800 0.023 0.000 1.061 13 D HN 0.355 nan 8.370 nan 0.000 0.387 14 E N 0.074 120.276 120.200 0.004 0.000 2.235 14 E HA 0.511 4.861 4.350 -0.001 0.000 0.252 14 E C -0.676 175.914 176.600 -0.015 0.000 0.886 14 E CA -0.412 55.980 56.400 -0.013 0.000 0.767 14 E CB 1.971 31.660 29.700 -0.017 0.000 1.205 14 E HN 0.390 nan 8.360 nan 0.000 0.421 15 I N 1.733 122.283 120.570 -0.034 0.000 2.452 15 I HA 0.161 4.331 4.170 -0.001 0.000 0.287 15 I C 0.598 176.688 176.117 -0.045 0.000 1.079 15 I CA -0.098 61.178 61.300 -0.040 0.000 1.387 15 I CB 0.806 38.749 38.000 -0.096 0.000 1.404 15 I HN 0.296 nan 8.210 nan 0.000 0.522 16 S N 5.443 121.138 115.700 -0.009 0.000 2.499 16 S HA 0.869 5.339 4.470 -0.001 0.000 0.279 16 S C -0.421 174.193 174.600 0.025 0.000 1.219 16 S CA -0.296 57.899 58.200 -0.008 0.000 1.062 16 S CB 0.624 63.827 63.200 0.006 0.000 0.978 16 S HN 0.836 nan 8.310 nan 0.000 0.489 17 L N -0.378 120.855 121.223 0.016 0.000 2.409 17 L HA 0.706 5.046 4.340 -0.001 0.000 0.255 17 L C -0.101 176.822 176.870 0.088 0.000 1.027 17 L CA -1.186 53.693 54.840 0.065 0.000 0.834 17 L CB 0.011 42.108 42.059 0.064 0.000 1.426 17 L HN 0.520 nan 8.230 nan 0.000 0.411 18 D N 0.276 120.736 120.400 0.099 0.000 2.479 18 D HA 0.043 4.683 4.640 -0.001 0.000 0.257 18 D C 0.757 177.140 176.300 0.139 0.000 1.230 18 D CA 0.386 54.450 54.000 0.107 0.000 0.912 18 D CB -0.201 40.640 40.800 0.070 0.000 1.130 18 D HN 0.734 nan 8.370 nan 0.000 0.515 19 F N 1.787 121.773 119.950 0.060 0.000 2.192 19 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 19 F C 2.480 178.358 175.800 0.129 0.000 1.079 19 F CA 2.203 60.266 58.000 0.105 0.000 1.303 19 F CB -0.124 38.916 39.000 0.067 0.000 1.024 19 F HN 0.370 nan 8.300 nan 0.000 0.494 20 S N 0.561 116.213 115.700 -0.080 0.000 2.368 20 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 20 S C 1.873 176.369 174.600 -0.173 0.000 1.029 20 S CA 1.267 59.368 58.200 -0.164 0.000 0.988 20 S CB -0.681 62.510 63.200 -0.016 0.000 0.838 20 S HN 0.449 nan 8.310 nan 0.000 0.462 21 L N 0.923 122.093 121.223 -0.088 0.000 2.093 21 L HA 0.079 4.418 4.340 -0.001 0.000 0.208 21 L C 1.897 178.681 176.870 -0.144 0.000 1.085 21 L CA 1.468 56.245 54.840 -0.106 0.000 0.755 21 L CB -0.695 41.330 42.059 -0.056 0.000 0.904 21 L HN 0.275 nan 8.230 nan 0.000 0.435 22 F N 0.627 120.430 119.950 -0.245 0.000 2.134 22 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 22 F C 2.432 178.063 175.800 -0.282 0.000 1.097 22 F CA 2.076 59.931 58.000 -0.242 0.000 1.264 22 F CB -0.336 38.551 39.000 -0.188 0.000 1.001 22 F HN 0.264 nan 8.300 nan 0.000 0.479 23 E N -0.160 119.717 120.200 -0.539 0.000 2.110 23 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 23 E C 2.430 178.797 176.600 -0.388 0.000 0.988 23 E CA 1.478 57.536 56.400 -0.571 0.000 0.804 23 E CB -0.050 29.294 29.700 -0.594 0.000 0.745 23 E HN 0.178 nan 8.360 nan 0.000 0.458 24 K N -0.028 120.201 120.400 -0.285 0.000 2.103 24 K HA -0.088 4.232 4.320 -0.001 0.000 0.204 24 K C 2.193 178.700 176.600 -0.156 0.000 1.052 24 K CA 1.306 57.486 56.287 -0.178 0.000 0.945 24 K CB -0.584 31.844 32.500 -0.120 0.000 0.722 24 K HN 0.419 nan 8.250 nan 0.000 0.443 25 S N 0.820 116.395 115.700 -0.209 0.000 2.440 25 S HA -0.082 4.387 4.470 -0.001 0.000 0.238 25 S C 1.919 176.431 174.600 -0.148 0.000 1.010 25 S CA 1.509 59.650 58.200 -0.098 0.000 0.972 25 S CB -0.627 62.478 63.200 -0.159 0.000 0.774 25 S HN 0.499 nan 8.310 nan 0.000 0.501 26 L N 0.555 121.596 121.223 -0.303 0.000 2.275 26 L HA -0.037 4.303 4.340 -0.001 0.000 0.215 26 L C 2.791 179.578 176.870 -0.137 0.000 1.119 26 L CA 1.021 55.700 54.840 -0.268 0.000 0.790 26 L CB -0.568 41.281 42.059 -0.351 0.000 0.919 26 L HN 0.440 nan 8.230 nan 0.000 0.443 27 Q N 0.062 119.801 119.800 -0.100 0.000 2.435 27 Q HA 0.135 4.474 4.340 -0.001 0.000 0.207 27 Q C 0.837 176.823 176.000 -0.023 0.000 0.956 27 Q CA 0.518 56.292 55.803 -0.048 0.000 0.917 27 Q CB 0.287 29.003 28.738 -0.036 0.000 0.997 27 Q HN 0.536 nan 8.270 nan 0.000 0.497 28 G N -0.030 108.756 108.800 -0.023 0.000 2.497 28 G HA2 0.156 4.115 3.960 -0.001 0.000 0.686 28 G HA3 0.156 4.115 3.960 -0.001 0.000 0.686 28 G C -1.489 173.390 174.900 -0.034 0.000 1.288 28 G CA -0.629 44.461 45.100 -0.017 0.000 0.899 28 G HN 0.310 nan 8.290 nan 0.000 0.608 29 A N -0.572 122.197 122.820 -0.084 0.000 2.413 29 A HA 0.914 5.234 4.320 -0.001 0.000 0.307 29 A C 0.132 177.693 177.584 -0.038 0.000 1.087 29 A CA -0.212 51.687 52.037 -0.230 0.000 0.750 29 A CB 1.959 20.588 19.000 -0.617 0.000 1.296 29 A HN 1.977 nan 8.150 nan 0.000 0.423 30 V N 1.887 121.741 119.914 -0.100 0.000 2.715 30 V HA 0.398 4.518 4.120 -0.001 0.000 0.299 30 V C -0.326 175.769 176.094 0.002 0.000 1.054 30 V CA 0.610 62.886 62.300 -0.040 0.000 1.077 30 V CB 0.327 32.115 31.823 -0.059 0.000 0.972 30 V HN 0.914 nan 8.190 nan 0.000 0.484 31 Y N 1.937 122.188 120.300 -0.081 0.000 2.588 31 Y HA 0.891 5.440 4.550 -0.001 0.000 0.343 31 Y C -0.761 175.052 175.900 -0.145 0.000 1.065 31 Y CA -1.248 56.758 58.100 -0.157 0.000 1.038 31 Y CB 1.696 40.074 38.460 -0.137 0.000 1.297 31 Y HN 0.439 nan 8.280 nan 0.000 0.467 32 E N 1.079 121.251 120.200 -0.045 0.000 2.356 32 E HA 0.424 4.774 4.350 -0.001 0.000 0.275 32 E C -1.454 175.109 176.600 -0.063 0.000 0.904 32 E CA -0.663 55.725 56.400 -0.019 0.000 0.757 32 E CB 2.466 32.158 29.700 -0.012 0.000 1.232 32 E HN 0.814 nan 8.360 nan 0.000 0.442 33 T N -0.279 114.236 114.554 -0.065 0.000 2.848 33 T HA 0.763 5.112 4.350 -0.001 0.000 0.285 33 T C -0.538 173.975 174.700 -0.311 0.000 0.995 33 T CA -0.646 61.369 62.100 -0.142 0.000 0.970 33 T CB 0.677 69.537 68.868 -0.013 0.000 0.976 33 T HN 0.153 nan 8.240 nan 0.000 0.441 34 L N 2.115 123.165 121.223 -0.288 0.000 2.309 34 L HA 0.848 5.188 4.340 -0.001 0.000 0.261 34 L C 0.128 176.945 176.870 -0.089 0.000 1.021 34 L CA -1.089 53.599 54.840 -0.254 0.000 0.823 34 L CB 2.294 44.206 42.059 -0.245 0.000 1.366 34 L HN 0.998 nan 8.230 nan 0.000 0.423 35 R N -1.551 118.949 120.500 0.000 0.000 2.905 35 R HA 0.909 5.248 4.340 -0.001 0.000 0.260 35 R C -1.131 175.161 176.300 -0.015 0.000 1.086 35 R CA -0.702 55.367 56.100 -0.052 0.000 0.978 35 R CB 1.608 31.835 30.300 -0.122 0.000 1.215 35 R HN 0.608 nan 8.270 nan 0.000 0.480 36 T N -1.603 112.897 114.554 -0.089 0.000 2.918 36 T HA 0.512 4.861 4.350 -0.001 0.000 0.286 36 T C -0.954 173.639 174.700 -0.177 0.000 1.026 36 T CA -0.636 61.473 62.100 0.015 0.000 1.031 36 T CB 0.966 69.872 68.868 0.063 0.000 1.046 36 T HN 0.455 nan 8.240 nan 0.000 0.479 37 Y N 0.353 120.816 120.300 0.273 0.000 2.331 37 Y HA 0.475 5.025 4.550 -0.001 0.000 0.334 37 Y C 0.914 176.908 175.900 0.157 0.000 0.960 37 Y CA -0.782 57.437 58.100 0.199 0.000 1.130 37 Y CB 1.845 40.450 38.460 0.242 0.000 1.164 37 Y HN 0.973 nan 8.280 nan 0.000 0.458 38 S N 2.456 118.281 115.700 0.207 0.000 3.614 38 S HA -0.320 4.150 4.470 -0.001 0.000 0.360 38 S C 0.785 175.449 174.600 0.107 0.000 1.023 38 S CA 1.152 59.422 58.200 0.116 0.000 1.114 38 S CB -1.158 62.082 63.200 0.067 0.000 0.907 38 S HN 0.886 nan 8.310 nan 0.000 0.470 39 R N -3.186 117.382 120.500 0.114 0.000 4.000 39 R HA -0.254 4.085 4.340 -0.001 0.000 0.362 39 R C 0.211 176.599 176.300 0.147 0.000 1.183 39 R CA 1.252 57.416 56.100 0.107 0.000 1.011 39 R CB -2.136 28.213 30.300 0.083 0.000 1.501 39 R HN 0.860 nan 8.270 nan 0.000 0.553 40 A N 1.503 124.457 122.820 0.223 0.000 2.290 40 A HA 0.568 4.887 4.320 -0.001 0.000 0.310 40 A C -2.165 175.692 177.584 0.455 0.000 1.202 40 A CA -1.600 50.631 52.037 0.324 0.000 0.837 40 A CB 0.490 19.690 19.000 0.333 0.000 1.139 40 A HN -0.076 nan 8.150 nan 0.000 0.509 41 P HA 0.109 nan 4.420 nan 0.000 0.267 41 P C -0.789 176.672 177.300 0.268 0.000 1.205 41 P CA 0.282 63.545 63.100 0.272 0.000 0.765 41 P CB 0.280 32.075 31.700 0.158 0.000 0.828 42 F N 3.767 123.733 119.950 0.028 0.000 2.394 42 F HA 0.466 4.993 4.527 -0.001 0.000 0.340 42 F C 0.834 176.575 175.800 -0.098 0.000 1.105 42 F CA -0.192 57.669 58.000 -0.233 0.000 1.124 42 F CB 0.698 39.744 39.000 0.077 0.000 1.145 42 F HN 0.656 nan 8.300 nan 0.000 0.505 43 A N 3.965 126.060 122.820 -1.208 0.000 2.745 43 A HA -0.183 4.137 4.320 -0.001 0.000 0.296 43 A C 1.465 178.997 177.584 -0.087 0.000 1.500 43 A CA 1.022 52.602 52.037 -0.762 0.000 0.766 43 A CB -2.327 16.172 19.000 -0.836 0.000 1.030 43 A HN 1.763 nan 8.150 nan 0.000 0.489 44 A N -0.949 121.917 122.820 0.077 0.000 1.902 44 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 44 A C 1.770 179.700 177.584 0.577 0.000 1.181 44 A CA 2.112 54.410 52.037 0.435 0.000 0.623 44 A CB -0.563 18.705 19.000 0.447 0.000 0.818 44 A HN 1.681 nan 8.150 nan 0.000 0.443 45 Y N 0.758 121.192 120.300 0.223 0.000 2.242 45 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 45 Y C 2.200 178.019 175.900 -0.136 0.000 1.137 45 Y CA 2.015 59.994 58.100 -0.202 0.000 1.181 45 Y CB -0.230 37.948 38.460 -0.471 0.000 0.989 45 Y HN 0.288 nan 8.280 nan 0.000 0.527 46 K N -1.072 119.211 120.400 -0.196 0.000 2.057 46 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 46 K C 1.979 178.386 176.600 -0.323 0.000 1.049 46 K CA 1.568 57.661 56.287 -0.323 0.000 0.931 46 K CB -0.358 31.940 32.500 -0.336 0.000 0.714 46 K HN 0.448 nan 8.250 nan 0.000 0.440 47 H N -0.905 118.117 119.070 -0.081 0.000 2.357 47 H HA -0.122 4.434 4.556 -0.001 0.000 0.301 47 H C 1.991 177.233 175.328 -0.144 0.000 1.082 47 H CA 1.368 57.391 56.048 -0.041 0.000 1.342 47 H CB -0.284 29.546 29.762 0.113 0.000 1.389 47 H HN 0.239 nan 8.280 nan 0.000 0.511 48 Y N 2.246 122.441 120.300 -0.176 0.000 2.128 48 Y HA -0.294 4.255 4.550 -0.001 0.000 0.284 48 Y C 2.902 178.536 175.900 -0.443 0.000 1.154 48 Y CA 2.469 60.269 58.100 -0.500 0.000 1.149 48 Y CB -0.378 37.840 38.460 -0.404 0.000 0.976 48 Y HN 0.270 nan 8.280 nan 0.000 0.505 49 T N -1.768 112.506 114.554 -0.466 0.000 2.867 49 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 49 T C 1.910 176.392 174.700 -0.363 0.000 1.057 49 T CA 1.455 63.277 62.100 -0.462 0.000 1.136 49 T CB -0.387 68.172 68.868 -0.515 0.000 0.874 49 T HN 0.362 nan 8.240 nan 0.000 0.466 50 R N 0.151 120.463 120.500 -0.314 0.000 2.075 50 R HA 0.166 4.505 4.340 -0.001 0.000 0.232 50 R C 2.457 178.601 176.300 -0.260 0.000 1.126 50 R CA 1.140 57.092 56.100 -0.247 0.000 0.963 50 R CB -0.637 29.544 30.300 -0.199 0.000 0.858 50 R HN 0.279 nan 8.270 nan 0.000 0.435 51 L N 1.749 122.782 121.223 -0.316 0.000 2.083 51 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 51 L C 2.259 178.923 176.870 -0.342 0.000 1.083 51 L CA 1.798 56.441 54.840 -0.328 0.000 0.752 51 L CB -0.315 41.505 42.059 -0.397 0.000 0.899 51 L HN 0.020 nan 8.230 nan 0.000 0.433 52 K N -0.764 119.354 120.400 -0.469 0.000 2.057 52 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 52 K C 2.426 178.911 176.600 -0.192 0.000 1.050 52 K CA 1.347 57.413 56.287 -0.370 0.000 0.935 52 K CB -0.200 32.038 32.500 -0.436 0.000 0.715 52 K HN 0.240 nan 8.250 nan 0.000 0.439 53 R N 0.275 120.664 120.500 -0.185 0.000 2.083 53 R HA -0.120 4.219 4.340 -0.001 0.000 0.237 53 R C 2.173 178.438 176.300 -0.058 0.000 1.137 53 R CA 2.086 58.118 56.100 -0.114 0.000 0.951 53 R CB -0.215 30.004 30.300 -0.135 0.000 0.851 53 R HN 0.168 nan 8.270 nan 0.000 0.434 54 S N 0.385 116.038 115.700 -0.078 0.000 2.368 54 S HA -0.144 4.325 4.470 -0.001 0.000 0.225 54 S C 2.000 176.702 174.600 0.170 0.000 1.030 54 S CA 1.182 59.386 58.200 0.008 0.000 0.999 54 S CB -0.249 62.923 63.200 -0.047 0.000 0.844 54 S HN 0.563 nan 8.310 nan 0.000 0.459 55 A N 2.187 125.053 122.820 0.076 0.000 1.908 55 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 55 A C 1.815 179.482 177.584 0.138 0.000 1.181 55 A CA 1.765 53.874 52.037 0.121 0.000 0.627 55 A CB -0.753 18.251 19.000 0.006 0.000 0.818 55 A HN 0.352 nan 8.150 nan 0.000 0.445 56 D N -1.070 119.367 120.400 0.061 0.000 2.149 56 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 56 D C 1.550 177.876 176.300 0.043 0.000 0.990 56 D CA 1.225 55.247 54.000 0.037 0.000 0.839 56 D CB -0.460 40.341 40.800 0.002 0.000 0.948 56 D HN 0.488 nan 8.370 nan 0.000 0.460 57 F N 0.386 120.277 119.950 -0.098 0.000 2.154 57 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 57 F C 1.469 177.081 175.800 -0.314 0.000 1.087 57 F CA 1.201 59.051 58.000 -0.250 0.000 1.274 57 F CB -0.240 38.522 39.000 -0.397 0.000 1.009 57 F HN -0.158 nan 8.300 nan 0.000 0.485 58 F N 1.202 121.139 119.950 -0.022 0.000 2.645 58 F HA 0.202 4.729 4.527 -0.001 0.000 0.300 58 F C 0.513 176.264 175.800 -0.081 0.000 1.115 58 F CA -0.288 57.659 58.000 -0.089 0.000 1.355 58 F CB -0.991 38.033 39.000 0.040 0.000 1.026 58 F HN -0.074 nan 8.300 nan 0.000 0.536 59 N N 1.641 120.361 118.700 0.032 0.000 2.686 59 N HA -0.229 4.510 4.740 -0.001 0.000 0.261 59 N C -0.852 174.691 175.510 0.055 0.000 1.001 59 N CA 0.446 53.506 53.050 0.017 0.000 0.764 59 N CB -1.109 37.365 38.487 -0.022 0.000 0.898 59 N HN 0.270 nan 8.380 nan 0.000 0.544 60 L N 0.371 121.641 121.223 0.080 0.000 2.410 60 L HA 0.637 4.976 4.340 -0.001 0.000 0.270 60 L C -2.364 174.538 176.870 0.053 0.000 0.983 60 L CA -1.655 53.229 54.840 0.074 0.000 0.822 60 L CB 2.006 44.124 42.059 0.099 0.000 1.285 60 L HN -0.101 nan 8.230 nan 0.000 0.409 61 P HA 0.269 nan 4.420 nan 0.000 0.282 61 P C -0.825 176.504 177.300 0.048 0.000 1.249 61 P CA -0.457 62.668 63.100 0.042 0.000 0.806 61 P CB 1.168 32.897 31.700 0.049 0.000 0.984 62 L N 1.922 123.168 121.223 0.037 0.000 2.416 62 L HA 0.039 4.378 4.340 -0.001 0.000 0.272 62 L C 1.889 178.830 176.870 0.117 0.000 1.161 62 L CA 0.022 54.895 54.840 0.055 0.000 0.845 62 L CB 0.647 42.705 42.059 -0.001 0.000 1.119 62 L HN 0.505 nan 8.230 nan 0.000 0.464 63 S N 3.153 118.937 115.700 0.141 0.000 2.436 63 S HA 0.073 4.543 4.470 -0.001 0.000 0.228 63 S C 0.565 175.281 174.600 0.193 0.000 1.014 63 S CA 0.157 58.451 58.200 0.157 0.000 0.950 63 S CB -0.104 63.196 63.200 0.167 0.000 0.784 63 S HN 0.442 nan 8.310 nan 0.000 0.504 64 L N 3.057 124.427 121.223 0.245 0.000 2.295 64 L HA 0.441 4.780 4.340 -0.001 0.000 0.285 64 L C 0.593 177.655 176.870 0.320 0.000 1.035 64 L CA -0.718 54.291 54.840 0.280 0.000 0.806 64 L CB 1.675 43.957 42.059 0.373 0.000 1.214 64 L HN 0.272 nan 8.230 nan 0.000 0.426 65 S N 1.768 117.592 115.700 0.208 0.000 2.608 65 S HA 0.087 4.556 4.470 -0.001 0.000 0.261 65 S C 0.936 175.498 174.600 -0.063 0.000 1.314 65 S CA -0.382 57.905 58.200 0.146 0.000 0.992 65 S CB 0.585 63.837 63.200 0.086 0.000 0.935 65 S HN 0.535 nan 8.310 nan 0.000 0.564 66 F N 1.332 120.928 119.950 -0.589 0.000 2.126 66 F HA -0.092 4.435 4.527 -0.001 0.000 0.299 66 F C 1.971 177.660 175.800 -0.185 0.000 1.096 66 F CA 2.050 59.544 58.000 -0.843 0.000 1.255 66 F CB -0.997 37.628 39.000 -0.625 0.000 0.997 66 F HN 0.854 nan 8.300 nan 0.000 0.479 67 D N -0.258 119.987 120.400 -0.259 0.000 2.123 67 D HA -0.210 4.430 4.640 -0.001 0.000 0.196 67 D C 2.015 178.194 176.300 -0.201 0.000 0.992 67 D CA 1.907 55.747 54.000 -0.267 0.000 0.833 67 D CB -0.165 40.577 40.800 -0.097 0.000 0.954 67 D HN 0.527 nan 8.370 nan 0.000 0.455 68 E N -0.977 119.169 120.200 -0.091 0.000 2.072 68 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 68 E C 1.858 178.403 176.600 -0.092 0.000 0.985 68 E CA 0.545 56.907 56.400 -0.064 0.000 0.801 68 E CB -0.267 29.443 29.700 0.016 0.000 0.750 68 E HN 0.367 nan 8.360 nan 0.000 0.452 69 F N 1.983 121.836 119.950 -0.162 0.000 2.095 69 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 69 F C 2.625 178.340 175.800 -0.142 0.000 1.104 69 F CA 2.110 60.085 58.000 -0.041 0.000 1.232 69 F CB -0.636 38.440 39.000 0.127 0.000 0.987 69 F HN 0.005 nan 8.300 nan 0.000 0.475 70 T N -2.060 112.324 114.554 -0.283 0.000 2.821 70 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 70 T C 1.951 176.510 174.700 -0.236 0.000 1.046 70 T CA 1.449 63.355 62.100 -0.323 0.000 1.139 70 T CB -0.533 68.085 68.868 -0.417 0.000 0.871 70 T HN 0.309 nan 8.240 nan 0.000 0.454 71 K N 0.757 121.024 120.400 -0.222 0.000 2.026 71 K HA -0.012 4.308 4.320 -0.001 0.000 0.208 71 K C 2.409 178.899 176.600 -0.182 0.000 1.048 71 K CA 1.372 57.564 56.287 -0.159 0.000 0.929 71 K CB -0.609 31.816 32.500 -0.125 0.000 0.713 71 K HN 0.208 nan 8.250 nan 0.000 0.439 72 V N 2.029 121.711 119.914 -0.387 0.000 2.287 72 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 72 V C 2.272 178.251 176.094 -0.191 0.000 1.053 72 V CA 1.702 63.660 62.300 -0.570 0.000 1.027 72 V CB -0.517 30.378 31.823 -1.547 0.000 0.646 72 V HN 0.268 nan 8.190 nan 0.000 0.447 73 L N -0.609 120.470 121.223 -0.241 0.000 2.012 73 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 73 L C 2.703 179.639 176.870 0.110 0.000 1.073 73 L CA 1.747 56.603 54.840 0.027 0.000 0.748 73 L CB -0.692 41.273 42.059 -0.157 0.000 0.891 73 L HN 0.274 nan 8.230 nan 0.000 0.431 74 K N 0.047 120.450 120.400 0.005 0.000 2.026 74 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 74 K C 2.241 178.829 176.600 -0.020 0.000 1.048 74 K CA 1.511 57.807 56.287 0.016 0.000 0.929 74 K CB -0.331 32.166 32.500 -0.004 0.000 0.713 74 K HN 0.293 nan 8.250 nan 0.000 0.439 75 A N 1.266 124.066 122.820 -0.034 0.000 1.883 75 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 75 A C 2.459 179.808 177.584 -0.391 0.000 1.186 75 A CA 2.125 54.091 52.037 -0.118 0.000 0.624 75 A CB -1.209 17.830 19.000 0.064 0.000 0.822 75 A HN 0.444 nan 8.150 nan 0.000 0.444 76 G N -0.746 107.769 108.800 -0.475 0.000 2.402 76 G HA2 0.047 4.006 3.960 -0.001 0.000 0.216 76 G HA3 0.047 4.006 3.960 -0.001 0.000 0.216 76 G C 1.717 176.277 174.900 -0.566 0.000 1.162 76 G CA 1.347 45.781 45.100 -1.110 0.000 0.777 76 G HN 0.826 nan 8.290 nan 0.000 0.539 77 A N 0.868 123.595 122.820 -0.155 0.000 2.015 77 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 77 A C 1.991 179.642 177.584 0.111 0.000 1.163 77 A CA 1.905 53.995 52.037 0.088 0.000 0.646 77 A CB -0.300 18.783 19.000 0.139 0.000 0.806 77 A HN 0.251 nan 8.150 nan 0.000 0.448 78 D N 0.185 120.580 120.400 -0.008 0.000 2.310 78 D HA -0.078 4.561 4.640 -0.001 0.000 0.212 78 D C 1.459 177.726 176.300 -0.055 0.000 0.965 78 D CA 0.694 54.679 54.000 -0.025 0.000 0.879 78 D CB -0.132 40.627 40.800 -0.068 0.000 0.921 78 D HN 0.538 nan 8.370 nan 0.000 0.510 79 E N -0.496 119.640 120.200 -0.107 0.000 2.511 79 E HA -0.016 4.333 4.350 -0.001 0.000 0.196 79 E C -0.002 176.396 176.600 -0.336 0.000 1.066 79 E CA 0.256 56.497 56.400 -0.264 0.000 0.871 79 E CB 0.181 29.603 29.700 -0.463 0.000 0.863 79 E HN 0.267 nan 8.360 nan 0.000 0.520 80 F N -0.058 119.837 119.950 -0.092 0.000 2.507 80 F HA 0.190 4.717 4.527 -0.000 0.000 0.327 80 F C 1.090 176.874 175.800 -0.027 0.000 1.068 80 F CA -0.880 57.094 58.000 -0.043 0.000 0.965 80 F CB 1.567 40.560 39.000 -0.012 0.000 1.192 80 F HN -0.506 nan 8.300 nan 0.000 0.476 81 K N 0.971 121.461 120.400 0.150 0.000 2.814 81 K HA 0.320 4.639 4.320 -0.001 0.000 0.213 81 K C -0.441 176.218 176.600 0.099 0.000 1.113 81 K CA -0.306 56.032 56.287 0.085 0.000 1.145 81 K CB -0.005 32.518 32.500 0.039 0.000 0.948 81 K HN 0.728 nan 8.250 nan 0.000 0.464 82 Q N -0.174 119.708 119.800 0.135 0.000 2.647 82 Q HA 0.166 4.505 4.340 -0.001 0.000 0.283 82 Q C -1.516 174.523 176.000 0.064 0.000 0.943 82 Q CA -0.648 55.214 55.803 0.099 0.000 0.813 82 Q CB 1.291 30.104 28.738 0.125 0.000 1.477 82 Q HN 0.206 nan 8.270 nan 0.000 0.393 83 E N 0.791 121.001 120.200 0.016 0.000 2.398 83 E HA 0.280 4.630 4.350 -0.001 0.000 0.263 83 E C -0.222 176.317 176.600 -0.101 0.000 1.046 83 E CA 0.068 56.446 56.400 -0.036 0.000 0.908 83 E CB 1.227 30.889 29.700 -0.063 0.000 0.963 83 E HN 0.431 nan 8.360 nan 0.000 0.431 84 V N -0.443 119.382 119.914 -0.149 0.000 2.914 84 V HA 0.577 4.696 4.120 -0.001 0.000 0.314 84 V C -0.086 175.917 176.094 -0.152 0.000 1.084 84 V CA -1.230 60.928 62.300 -0.236 0.000 0.963 84 V CB 2.118 33.668 31.823 -0.456 0.000 1.025 84 V HN 0.634 nan 8.190 nan 0.000 0.432 85 R N 2.326 122.738 120.500 -0.147 0.000 2.349 85 R HA 0.760 5.100 4.340 -0.001 0.000 0.299 85 R C -1.314 174.893 176.300 -0.155 0.000 1.027 85 R CA -0.605 55.422 56.100 -0.120 0.000 0.958 85 R CB 1.098 31.344 30.300 -0.091 0.000 1.047 85 R HN 0.872 nan 8.270 nan 0.000 0.468 86 I N 3.905 124.358 120.570 -0.194 0.000 2.447 86 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 86 I C -0.598 175.343 176.117 -0.293 0.000 1.023 86 I CA -0.760 60.342 61.300 -0.331 0.000 1.083 86 I CB 2.149 39.900 38.000 -0.414 0.000 1.245 86 I HN 0.440 nan 8.210 nan 0.000 0.434 87 K N 5.137 125.348 120.400 -0.315 0.000 2.235 87 K HA 0.696 5.015 4.320 -0.001 0.000 0.266 87 K C -1.124 175.150 176.600 -0.543 0.000 0.980 87 K CA -0.676 55.357 56.287 -0.423 0.000 0.849 87 K CB 2.501 34.750 32.500 -0.417 0.000 1.098 87 K HN 0.303 nan 8.250 nan 0.000 0.445 88 V N 4.375 123.934 119.914 -0.592 0.000 2.409 88 V HA 0.344 4.463 4.120 -0.001 0.000 0.291 88 V C -1.196 174.550 176.094 -0.579 0.000 1.020 88 V CA -0.913 61.042 62.300 -0.574 0.000 0.848 88 V CB 0.561 32.137 31.823 -0.410 0.000 0.990 88 V HN 0.587 nan 8.190 nan 0.000 0.430 89 Y N 4.819 124.991 120.300 -0.213 0.000 2.364 89 Y HA 0.735 5.285 4.550 -0.001 0.000 0.340 89 Y C -0.272 175.422 175.900 -0.344 0.000 0.975 89 Y CA -0.970 56.957 58.100 -0.288 0.000 1.089 89 Y CB 1.941 40.174 38.460 -0.378 0.000 1.192 89 Y HN 0.568 nan 8.280 nan 0.000 0.454 90 L N 4.015 125.091 121.223 -0.245 0.000 2.356 90 L HA 0.655 4.995 4.340 -0.001 0.000 0.277 90 L C -1.838 174.833 176.870 -0.332 0.000 0.996 90 L CA -0.683 54.053 54.840 -0.173 0.000 0.822 90 L CB 0.503 42.508 42.059 -0.090 0.000 1.256 90 L HN 0.396 nan 8.230 nan 0.000 0.413 91 F N 7.095 127.084 119.950 0.065 0.000 2.404 91 F HA 0.455 4.981 4.527 -0.001 0.000 0.358 91 F C -1.305 174.448 175.800 -0.078 0.000 1.120 91 F CA -1.527 56.471 58.000 -0.002 0.000 1.144 91 F CB 0.716 39.750 39.000 0.056 0.000 1.133 91 F HN 0.488 nan 8.300 nan 0.000 0.495 92 P HA -0.238 nan 4.420 nan 0.000 0.218 92 P C 0.970 178.217 177.300 -0.087 0.000 1.165 92 P CA 1.778 64.700 63.100 -0.296 0.000 0.922 92 P CB 0.318 31.649 31.700 -0.615 0.000 0.794 93 D N -1.513 118.872 120.400 -0.025 0.000 2.149 93 D HA -0.069 4.570 4.640 -0.001 0.000 0.206 93 D C 2.135 178.461 176.300 0.042 0.000 0.967 93 D CA 1.642 55.648 54.000 0.011 0.000 0.848 93 D CB -0.881 39.920 40.800 0.003 0.000 0.998 93 D HN 0.228 nan 8.370 nan 0.000 0.474 94 S N -0.283 115.460 115.700 0.072 0.000 2.402 94 S HA 0.061 4.531 4.470 -0.001 0.000 0.229 94 S C 1.959 176.618 174.600 0.099 0.000 1.021 94 S CA 1.265 59.510 58.200 0.075 0.000 0.974 94 S CB -0.278 62.962 63.200 0.065 0.000 0.800 94 S HN 0.357 nan 8.310 nan 0.000 0.484 95 G N 0.757 109.639 108.800 0.136 0.000 2.162 95 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 95 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 95 G C -0.191 174.827 174.900 0.196 0.000 0.976 95 G CA 0.330 45.512 45.100 0.136 0.000 0.655 95 G HN 0.631 nan 8.290 nan 0.000 0.533 96 E N -0.330 120.036 120.200 0.275 0.000 2.373 96 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 96 E C 0.263 177.189 176.600 0.543 0.000 1.032 96 E CA -0.130 56.484 56.400 0.358 0.000 0.889 96 E CB 1.344 31.239 29.700 0.326 0.000 0.984 96 E HN 0.183 nan 8.360 nan 0.000 0.425 97 V N 4.063 124.299 119.914 0.536 0.000 2.513 97 V HA 0.361 4.480 4.120 -0.001 0.000 0.299 97 V C -0.733 175.823 176.094 0.770 0.000 1.035 97 V CA -0.884 61.713 62.300 0.496 0.000 0.889 97 V CB 1.409 33.438 31.823 0.343 0.000 0.988 97 V HN 0.425 nan 8.190 nan 0.000 0.440 98 L N 5.199 126.776 121.223 0.590 0.000 2.356 98 L HA 0.746 5.086 4.340 -0.001 0.000 0.277 98 L C -1.272 175.816 176.870 0.364 0.000 0.996 98 L CA 0.067 55.314 54.840 0.678 0.000 0.822 98 L CB 1.310 43.683 42.059 0.523 0.000 1.256 98 L HN 0.437 nan 8.230 nan 0.000 0.413 99 F N 4.437 124.652 119.950 0.442 0.000 2.450 99 F HA 0.702 5.228 4.527 -0.001 0.000 0.332 99 F C -0.060 175.863 175.800 0.204 0.000 1.093 99 F CA -0.830 57.277 58.000 0.179 0.000 1.003 99 F CB 1.999 41.084 39.000 0.141 0.000 1.151 99 F HN 0.116 nan 8.300 nan 0.000 0.474 100 V N 4.111 124.110 119.914 0.143 0.000 2.447 100 V HA 0.385 4.504 4.120 -0.001 0.000 0.292 100 V C -0.901 175.202 176.094 0.016 0.000 1.021 100 V CA -0.851 61.572 62.300 0.204 0.000 0.850 100 V CB 1.055 33.003 31.823 0.207 0.000 1.005 100 V HN 0.459 nan 8.190 nan 0.000 0.426 101 F N 2.961 123.041 119.950 0.216 0.000 2.421 101 F HA 0.795 5.322 4.527 -0.001 0.000 0.337 101 F C 0.632 176.458 175.800 0.042 0.000 1.105 101 F CA -0.303 57.741 58.000 0.074 0.000 1.049 101 F CB 2.158 41.237 39.000 0.132 0.000 1.139 101 F HN 0.541 nan 8.300 nan 0.000 0.479 102 S N 1.789 117.491 115.700 0.003 0.000 2.570 102 S HA 0.675 5.144 4.470 -0.001 0.000 0.270 102 S C -3.375 171.139 174.600 -0.144 0.000 1.149 102 S CA -1.928 56.285 58.200 0.022 0.000 0.837 102 S CB 2.150 65.393 63.200 0.072 0.000 1.124 102 S HN 0.155 nan 8.310 nan 0.000 0.465 103 P HA 0.254 nan 4.420 nan 0.000 0.268 103 P C -0.920 176.356 177.300 -0.040 0.000 1.204 103 P CA -0.353 62.731 63.100 -0.028 0.000 0.768 103 P CB 0.229 31.989 31.700 0.100 0.000 0.842 104 L N 4.807 125.993 121.223 -0.061 0.000 2.282 104 L HA 0.303 4.642 4.340 -0.001 0.000 0.287 104 L C -0.341 176.520 176.870 -0.015 0.000 1.075 104 L CA 0.164 54.976 54.840 -0.046 0.000 0.839 104 L CB -0.675 41.339 42.059 -0.075 0.000 1.219 104 L HN 0.196 nan 8.230 nan 0.000 0.434 105 N N 5.752 124.453 118.700 0.002 0.000 2.589 105 N HA 0.228 4.967 4.740 -0.001 0.000 0.232 105 N C -0.759 174.767 175.510 0.026 0.000 1.015 105 N CA -0.333 52.727 53.050 0.018 0.000 0.931 105 N CB 1.326 39.828 38.487 0.025 0.000 1.150 105 N HN 0.462 nan 8.380 nan 0.000 0.512 106 I N 4.264 124.849 120.570 0.025 0.000 2.325 106 I HA 0.314 4.484 4.170 -0.001 0.000 0.291 106 I C -1.750 174.396 176.117 0.048 0.000 1.019 106 I CA -2.049 59.274 61.300 0.039 0.000 1.302 106 I CB 0.596 38.609 38.000 0.022 0.000 1.401 106 I HN 0.360 nan 8.210 nan 0.000 0.485 107 P HA 0.263 nan 4.420 nan 0.000 0.276 107 P C -1.250 176.080 177.300 0.049 0.000 1.252 107 P CA -0.434 62.704 63.100 0.064 0.000 0.802 107 P CB 0.588 32.342 31.700 0.090 0.000 1.035 108 D N 0.504 120.927 120.400 0.037 0.000 2.316 108 D HA 0.171 4.810 4.640 -0.001 0.000 0.245 108 D C 0.143 176.452 176.300 0.016 0.000 1.171 108 D CA -0.091 53.922 54.000 0.022 0.000 0.856 108 D CB 0.050 40.861 40.800 0.019 0.000 1.090 108 D HN 0.227 nan 8.370 nan 0.000 0.476 109 L N 2.706 123.927 121.223 -0.004 0.000 3.014 109 L HA 0.144 4.483 4.340 -0.001 0.000 0.263 109 L C 1.782 178.643 176.870 -0.015 0.000 1.207 109 L CA -0.300 54.525 54.840 -0.026 0.000 1.017 109 L CB 0.421 42.432 42.059 -0.081 0.000 1.360 109 L HN 0.196 nan 8.230 nan 0.000 0.560 110 E N -0.356 119.839 120.200 -0.009 0.000 2.118 110 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 110 E C 2.223 178.838 176.600 0.024 0.000 0.992 110 E CA 1.712 58.102 56.400 -0.017 0.000 0.804 110 E CB -0.342 29.342 29.700 -0.026 0.000 0.741 110 E HN 0.536 nan 8.360 nan 0.000 0.458 111 T N -1.016 113.575 114.554 0.062 0.000 3.025 111 T HA 0.125 4.474 4.350 -0.001 0.000 0.270 111 T C 0.909 175.763 174.700 0.256 0.000 1.126 111 T CA 1.174 63.360 62.100 0.142 0.000 1.105 111 T CB -0.775 68.149 68.868 0.093 0.000 0.884 111 T HN 0.692 nan 8.240 nan 0.000 0.522 112 G N -0.029 108.881 108.800 0.183 0.000 2.712 112 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.686 112 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.686 112 G C -0.397 174.504 174.900 0.002 0.000 1.321 112 G CA -0.495 44.712 45.100 0.178 0.000 0.813 112 G HN 1.293 nan 8.290 nan 0.000 0.599 113 V N -2.275 117.600 119.914 -0.065 0.000 3.103 113 V HA 0.964 5.083 4.120 -0.001 0.000 0.318 113 V C 0.166 176.244 176.094 -0.026 0.000 1.114 113 V CA -0.867 61.382 62.300 -0.086 0.000 1.020 113 V CB 2.007 33.663 31.823 -0.278 0.000 1.085 113 V HN 0.955 nan 8.190 nan 0.000 0.446 114 E N 1.037 121.258 120.200 0.035 0.000 2.175 114 E HA 0.636 4.985 4.350 -0.001 0.000 0.278 114 E C -0.758 175.901 176.600 0.098 0.000 0.969 114 E CA -0.670 55.762 56.400 0.052 0.000 0.796 114 E CB 2.117 31.846 29.700 0.048 0.000 1.104 114 E HN 0.905 nan 8.360 nan 0.000 0.395 115 V N -0.420 119.540 119.914 0.078 0.000 3.001 115 V HA 0.660 4.779 4.120 -0.001 0.000 0.314 115 V C -0.775 175.351 176.094 0.054 0.000 1.099 115 V CA -0.967 61.375 62.300 0.070 0.000 0.989 115 V CB 2.048 33.899 31.823 0.047 0.000 1.040 115 V HN 0.553 nan 8.190 nan 0.000 0.434 116 K N 2.020 122.448 120.400 0.046 0.000 2.435 116 K HA 0.640 4.959 4.320 -0.001 0.000 0.251 116 K C -1.276 175.356 176.600 0.053 0.000 0.954 116 K CA -0.979 55.343 56.287 0.058 0.000 0.820 116 K CB 2.297 34.833 32.500 0.061 0.000 1.292 116 K HN 0.585 nan 8.250 nan 0.000 0.436 117 I N 1.917 122.541 120.570 0.089 0.000 2.533 117 I HA 0.010 4.179 4.170 -0.001 0.000 0.284 117 I C 0.886 177.042 176.117 0.065 0.000 1.109 117 I CA 0.399 61.753 61.300 0.090 0.000 1.412 117 I CB 0.892 38.989 38.000 0.162 0.000 1.396 117 I HN 0.571 nan 8.210 nan 0.000 0.543 118 S N 5.562 121.287 115.700 0.041 0.000 2.592 118 S HA 0.180 4.649 4.470 -0.001 0.000 0.271 118 S C 1.074 175.696 174.600 0.037 0.000 1.326 118 S CA -0.465 57.753 58.200 0.031 0.000 1.024 118 S CB 0.509 63.717 63.200 0.014 0.000 0.921 118 S HN 0.566 nan 8.310 nan 0.000 0.527 119 N N 1.728 120.447 118.700 0.032 0.000 2.398 119 N HA 0.098 4.837 4.740 -0.001 0.000 0.188 119 N C -0.711 174.814 175.510 0.025 0.000 1.122 119 N CA 0.252 53.320 53.050 0.030 0.000 0.866 119 N CB 0.259 38.763 38.487 0.027 0.000 0.970 119 N HN 0.283 nan 8.380 nan 0.000 0.462 120 V N 2.521 122.448 119.914 0.021 0.000 2.384 120 V HA 0.313 4.433 4.120 -0.001 0.000 0.287 120 V C 0.217 176.320 176.094 0.015 0.000 1.020 120 V CA -0.891 61.419 62.300 0.017 0.000 0.850 120 V CB 1.766 33.597 31.823 0.013 0.000 0.987 120 V HN -0.032 nan 8.190 nan 0.000 0.436 121 R N 3.270 123.780 120.500 0.017 0.000 2.410 121 R HA 0.396 4.735 4.340 -0.001 0.000 0.288 121 R C 0.339 176.642 176.300 0.006 0.000 1.051 121 R CA -0.810 55.299 56.100 0.015 0.000 1.021 121 R CB 0.649 30.962 30.300 0.023 0.000 1.032 121 R HN 0.583 nan 8.270 nan 0.000 0.481 122 R N 2.728 123.226 120.500 -0.003 0.000 2.537 122 R HA -0.003 4.336 4.340 -0.001 0.000 0.281 122 R C -0.005 176.290 176.300 -0.008 0.000 0.988 122 R CA 0.142 56.235 56.100 -0.012 0.000 1.077 122 R CB -0.007 30.275 30.300 -0.029 0.000 0.932 122 R HN 0.544 nan 8.270 nan 0.000 0.409 123 I N 7.948 128.513 120.570 -0.009 0.000 2.752 123 I HA -0.048 4.121 4.170 -0.001 0.000 0.289 123 I C -1.381 174.729 176.117 -0.012 0.000 1.197 123 I CA -0.998 60.298 61.300 -0.006 0.000 1.432 123 I CB 0.476 38.473 38.000 -0.004 0.000 1.359 123 I HN 0.440 nan 8.210 nan 0.000 0.571 124 P HA -0.021 nan 4.420 nan 0.000 0.269 124 P C -0.020 177.271 177.300 -0.014 0.000 1.215 124 P CA -0.079 63.017 63.100 -0.007 0.000 0.780 124 P CB 0.785 32.486 31.700 0.002 0.000 0.898 125 D N 1.417 121.805 120.400 -0.020 0.000 2.182 125 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 125 D C 1.667 177.959 176.300 -0.013 0.000 0.986 125 D CA 1.141 55.126 54.000 -0.026 0.000 0.847 125 D CB -0.380 40.403 40.800 -0.029 0.000 0.942 125 D HN 0.275 nan 8.370 nan 0.000 0.467 126 L N -0.437 120.784 121.223 -0.004 0.000 2.456 126 L HA -0.039 4.300 4.340 -0.001 0.000 0.224 126 L C 1.932 178.807 176.870 0.008 0.000 1.148 126 L CA 0.597 55.439 54.840 0.003 0.000 0.825 126 L CB -0.016 42.046 42.059 0.004 0.000 0.937 126 L HN 0.048 nan 8.230 nan 0.000 0.450 127 S N -2.160 113.544 115.700 0.006 0.000 2.527 127 S HA 0.138 4.607 4.470 -0.001 0.000 0.227 127 S C 0.433 175.042 174.600 0.014 0.000 1.059 127 S CA 0.152 58.359 58.200 0.012 0.000 0.919 127 S CB 0.816 64.022 63.200 0.010 0.000 0.805 127 S HN 0.286 nan 8.310 nan 0.000 0.500 128 T N 2.486 117.038 114.554 -0.004 0.000 3.159 128 T HA 0.324 4.674 4.350 -0.001 0.000 0.343 128 T C -3.198 171.458 174.700 -0.072 0.000 1.364 128 T CA -1.044 61.041 62.100 -0.025 0.000 1.102 128 T CB 1.839 70.695 68.868 -0.022 0.000 1.263 128 T HN -0.219 nan 8.240 nan 0.000 0.477 129 P HA 0.174 nan 4.420 nan 0.000 0.263 129 P C -1.947 175.254 177.300 -0.166 0.000 1.195 129 P CA -0.966 62.021 63.100 -0.189 0.000 0.762 129 P CB 0.190 31.666 31.700 -0.373 0.000 0.799 130 P HA -0.158 nan 4.420 nan 0.000 0.219 130 P C 0.868 178.096 177.300 -0.120 0.000 1.146 130 P CA 1.489 64.527 63.100 -0.104 0.000 0.808 130 P CB -0.097 31.549 31.700 -0.090 0.000 0.779 131 A N -1.538 121.188 122.820 -0.156 0.000 2.308 131 A HA 0.139 4.458 4.320 -0.001 0.000 0.217 131 A C 0.687 178.142 177.584 -0.215 0.000 1.216 131 A CA -0.227 51.711 52.037 -0.165 0.000 0.864 131 A CB -0.859 18.046 19.000 -0.157 0.000 0.902 131 A HN 0.127 nan 8.150 nan 0.000 0.499 132 L N 0.996 122.065 121.223 -0.257 0.000 2.456 132 L HA 0.187 4.527 4.340 -0.001 0.000 0.277 132 L C 0.060 176.815 176.870 -0.193 0.000 1.124 132 L CA 0.370 55.032 54.840 -0.296 0.000 0.880 132 L CB 0.006 41.827 42.059 -0.398 0.000 1.192 132 L HN 0.113 nan 8.230 nan 0.000 0.463 133 K N 7.153 127.395 120.400 -0.262 0.000 2.150 133 K HA 0.329 4.649 4.320 -0.001 0.000 0.261 133 K C -0.632 175.795 176.600 -0.288 0.000 1.127 133 K CA 0.016 56.040 56.287 -0.439 0.000 0.989 133 K CB 0.258 32.245 32.500 -0.857 0.000 1.475 133 K HN 0.605 nan 8.250 nan 0.000 0.391 134 I N 1.410 122.024 120.570 0.072 0.000 2.509 134 I HA 0.066 4.235 4.170 -0.001 0.000 0.293 134 I C 1.414 177.725 176.117 0.322 0.000 1.020 134 I CA -0.333 61.086 61.300 0.198 0.000 1.088 134 I CB 1.958 40.048 38.000 0.150 0.000 1.267 134 I HN 0.549 nan 8.210 nan 0.000 0.430 135 T N 1.878 116.601 114.554 0.282 0.000 2.881 135 T HA -0.058 4.291 4.350 -0.001 0.000 0.270 135 T C 1.367 176.090 174.700 0.038 0.000 1.068 135 T CA 1.068 63.232 62.100 0.107 0.000 1.131 135 T CB -0.358 68.516 68.868 0.009 0.000 0.871 135 T HN 0.762 nan 8.240 nan 0.000 0.479 136 G N 1.909 110.737 108.800 0.048 0.000 3.042 136 G HA2 0.134 4.093 3.960 -0.001 0.000 0.212 136 G HA3 0.134 4.093 3.960 -0.001 0.000 0.212 136 G C 0.622 175.544 174.900 0.036 0.000 1.166 136 G CA -0.797 44.317 45.100 0.023 0.000 0.767 136 G HN 0.775 nan 8.290 nan 0.000 0.546 137 R N 0.868 121.404 120.500 0.060 0.000 2.458 137 R HA 0.144 4.483 4.340 -0.001 0.000 0.303 137 R C 1.113 177.433 176.300 0.033 0.000 1.013 137 R CA 0.771 56.900 56.100 0.049 0.000 1.026 137 R CB -0.029 30.305 30.300 0.057 0.000 0.948 137 R HN 0.044 nan 8.270 nan 0.000 0.417 138 T N -0.743 113.826 114.554 0.024 0.000 2.995 138 T HA -0.144 4.205 4.350 -0.001 0.000 0.269 138 T C 0.986 175.695 174.700 0.015 0.000 1.091 138 T CA 0.882 62.992 62.100 0.017 0.000 1.128 138 T CB -0.230 68.646 68.868 0.015 0.000 0.891 138 T HN 0.766 nan 8.240 nan 0.000 0.492 139 D N 2.567 122.976 120.400 0.015 0.000 2.078 139 D HA -0.127 4.512 4.640 -0.001 0.000 0.193 139 D C 2.023 178.331 176.300 0.015 0.000 0.990 139 D CA 0.774 54.781 54.000 0.012 0.000 0.827 139 D CB -0.626 40.178 40.800 0.006 0.000 0.975 139 D HN 0.339 nan 8.370 nan 0.000 0.451 140 I N 0.759 121.343 120.570 0.022 0.000 2.179 140 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 140 I C 2.641 178.771 176.117 0.021 0.000 1.088 140 I CA 0.578 61.895 61.300 0.028 0.000 1.357 140 I CB -0.999 37.032 38.000 0.051 0.000 1.051 140 I HN -0.001 nan 8.210 nan 0.000 0.409 141 V N 0.966 120.889 119.914 0.015 0.000 2.343 141 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 141 V C 2.586 178.684 176.094 0.006 0.000 1.051 141 V CA 1.443 63.746 62.300 0.005 0.000 1.036 141 V CB -0.460 31.363 31.823 0.001 0.000 0.654 141 V HN 0.321 nan 8.190 nan 0.000 0.451 142 L N -0.137 121.092 121.223 0.010 0.000 2.109 142 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 142 L C 2.721 179.598 176.870 0.012 0.000 1.086 142 L CA 1.325 56.171 54.840 0.010 0.000 0.760 142 L CB -0.781 41.285 42.059 0.011 0.000 0.910 142 L HN 0.338 nan 8.230 nan 0.000 0.437 143 A N -0.053 122.775 122.820 0.013 0.000 1.933 143 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 143 A C 2.352 179.948 177.584 0.020 0.000 1.175 143 A CA 1.180 53.225 52.037 0.014 0.000 0.628 143 A CB -0.399 18.606 19.000 0.007 0.000 0.814 143 A HN 0.248 nan 8.150 nan 0.000 0.444 144 R N -0.330 120.185 120.500 0.025 0.000 2.127 144 R HA -0.093 4.247 4.340 -0.001 0.000 0.238 144 R C 1.807 178.119 176.300 0.019 0.000 1.134 144 R CA 1.116 57.235 56.100 0.032 0.000 0.975 144 R CB -0.445 29.867 30.300 0.020 0.000 0.865 144 R HN 0.482 nan 8.270 nan 0.000 0.447 145 R N 0.838 121.346 120.500 0.012 0.000 2.280 145 R HA -0.021 4.318 4.340 -0.001 0.000 0.207 145 R C 1.443 177.752 176.300 0.015 0.000 1.043 145 R CA 0.586 56.691 56.100 0.010 0.000 1.006 145 R CB -0.140 30.165 30.300 0.007 0.000 0.885 145 R HN 0.456 nan 8.270 nan 0.000 0.467 146 E N 0.684 120.895 120.200 0.019 0.000 2.481 146 E HA 0.085 4.434 4.350 -0.001 0.000 0.195 146 E C 0.226 176.843 176.600 0.028 0.000 1.047 146 E CA -0.030 56.384 56.400 0.022 0.000 0.867 146 E CB 0.125 29.838 29.700 0.023 0.000 0.858 146 E HN 0.237 nan 8.360 nan 0.000 0.513 147 I N 2.229 122.817 120.570 0.030 0.000 2.472 147 I HA -0.081 4.089 4.170 -0.001 0.000 0.305 147 I C 0.969 177.106 176.117 0.035 0.000 1.196 147 I CA -0.240 61.084 61.300 0.039 0.000 1.613 147 I CB 0.185 38.215 38.000 0.051 0.000 1.501 147 I HN -0.060 nan 8.210 nan 0.000 0.754 148 V N 3.723 123.659 119.914 0.037 0.000 2.326 148 V HA -0.017 4.102 4.120 -0.001 0.000 0.237 148 V C 0.831 176.950 176.094 0.041 0.000 1.044 148 V CA 1.210 63.530 62.300 0.034 0.000 1.035 148 V CB -0.057 31.783 31.823 0.028 0.000 0.675 148 V HN 0.598 nan 8.190 nan 0.000 0.470 149 D N 0.303 120.731 120.400 0.047 0.000 2.886 149 D HA 0.409 5.049 4.640 -0.001 0.000 0.355 149 D C -0.647 175.694 176.300 0.067 0.000 1.274 149 D CA 0.299 54.330 54.000 0.052 0.000 0.836 149 D CB 1.001 41.826 40.800 0.041 0.000 1.109 149 D HN 0.601 nan 8.370 nan 0.000 0.488 150 C N -2.202 117.150 119.300 0.086 0.000 3.306 150 C HA 0.393 4.853 4.460 -0.001 0.000 0.335 150 C C 1.042 176.138 174.990 0.177 0.000 1.382 150 C CA -0.935 58.155 59.018 0.120 0.000 1.254 150 C CB 0.775 28.572 27.740 0.096 0.000 1.555 150 C HN 0.290 nan 8.230 nan 0.000 0.463 151 Y N 1.226 121.573 120.300 0.078 0.000 2.269 151 Y HA 0.304 4.853 4.550 -0.001 0.000 0.294 151 Y C 0.839 176.845 175.900 0.177 0.000 1.120 151 Y CA 2.494 60.675 58.100 0.135 0.000 1.159 151 Y CB 0.101 38.636 38.460 0.126 0.000 1.024 151 Y HN 0.889 nan 8.280 nan 0.000 0.532 152 D N -1.298 119.165 120.400 0.105 0.000 2.639 152 D HA 0.357 4.996 4.640 -0.001 0.000 0.271 152 D C -1.671 174.599 176.300 -0.050 0.000 1.254 152 D CA -0.127 53.803 54.000 -0.117 0.000 0.810 152 D CB 1.940 42.395 40.800 -0.573 0.000 1.351 152 D HN -0.021 nan 8.370 nan 0.000 0.427 153 V N -0.921 118.944 119.914 -0.081 0.000 2.919 153 V HA 0.695 4.814 4.120 -0.001 0.000 0.316 153 V C -0.516 175.535 176.094 -0.071 0.000 1.077 153 V CA -0.753 61.523 62.300 -0.040 0.000 0.977 153 V CB 1.854 33.673 31.823 -0.006 0.000 1.039 153 V HN 0.421 nan 8.190 nan 0.000 0.441 154 I N 3.749 124.294 120.570 -0.041 0.000 2.330 154 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 154 I C -0.342 175.757 176.117 -0.031 0.000 1.001 154 I CA -0.613 60.656 61.300 -0.053 0.000 1.193 154 I CB 0.939 38.912 38.000 -0.045 0.000 1.345 154 I HN 0.554 nan 8.210 nan 0.000 0.461 155 L N 7.059 128.256 121.223 -0.044 0.000 2.331 155 L HA 0.360 4.700 4.340 -0.001 0.000 0.278 155 L C 0.282 177.133 176.870 -0.031 0.000 1.106 155 L CA 0.193 55.017 54.840 -0.027 0.000 0.824 155 L CB 0.514 42.555 42.059 -0.030 0.000 1.142 155 L HN 0.323 nan 8.230 nan 0.000 0.443 156 L N 1.960 123.180 121.223 -0.006 0.000 2.375 156 L HA 0.637 4.976 4.340 -0.001 0.000 0.268 156 L C 1.014 177.883 176.870 -0.001 0.000 1.058 156 L CA -0.708 54.131 54.840 -0.001 0.000 0.803 156 L CB 0.995 43.080 42.059 0.045 0.000 1.212 156 L HN 0.693 nan 8.230 nan 0.000 0.451 157 G N 0.261 109.056 108.800 -0.007 0.000 2.616 157 G HA2 0.300 4.260 3.960 -0.001 0.000 0.268 157 G HA3 0.300 4.260 3.960 -0.001 0.000 0.268 157 G C 0.829 175.757 174.900 0.046 0.000 1.213 157 G CA -0.615 44.487 45.100 0.004 0.000 0.926 157 G HN 0.648 nan 8.290 nan 0.000 0.523 158 L N -0.424 120.826 121.223 0.044 0.000 2.187 158 L HA -0.119 4.220 4.340 -0.001 0.000 0.213 158 L C 2.252 179.177 176.870 0.093 0.000 1.100 158 L CA 1.160 56.034 54.840 0.057 0.000 0.765 158 L CB -0.195 41.889 42.059 0.042 0.000 0.904 158 L HN 0.552 nan 8.230 nan 0.000 0.437 159 N N -0.724 118.058 118.700 0.137 0.000 2.398 159 N HA 0.072 4.811 4.740 -0.001 0.000 0.188 159 N C 1.098 176.798 175.510 0.317 0.000 1.122 159 N CA 0.623 53.803 53.050 0.217 0.000 0.866 159 N CB 0.628 39.297 38.487 0.303 0.000 0.970 159 N HN 0.341 nan 8.380 nan 0.000 0.462 160 G N 0.655 109.613 108.800 0.264 0.000 2.157 160 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.239 160 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.239 160 G C -0.063 175.039 174.900 0.337 0.000 0.982 160 G CA -0.083 45.195 45.100 0.298 0.000 0.650 160 G HN 0.392 nan 8.290 nan 0.000 0.527 161 Q N 0.947 120.872 119.800 0.209 0.000 2.340 161 Q HA 0.531 4.870 4.340 -0.001 0.000 0.249 161 Q C 0.215 176.124 176.000 -0.152 0.000 0.957 161 Q CA -0.389 55.302 55.803 -0.186 0.000 0.882 161 Q CB 1.659 30.061 28.738 -0.561 0.000 1.235 161 Q HN 0.479 nan 8.270 nan 0.000 0.439 162 V N 2.895 122.671 119.914 -0.229 0.000 2.572 162 V HA -0.008 4.112 4.120 -0.001 0.000 0.291 162 V C 0.885 176.858 176.094 -0.202 0.000 1.039 162 V CA -0.362 61.828 62.300 -0.183 0.000 1.055 162 V CB 0.486 32.186 31.823 -0.205 0.000 0.969 162 V HN 1.007 nan 8.190 nan 0.000 0.482 163 C N 2.666 121.875 119.300 -0.151 0.000 2.654 163 C HA 0.328 4.788 4.460 -0.001 0.000 0.288 163 C C 0.795 175.695 174.990 -0.150 0.000 1.578 163 C CA 0.239 59.168 59.018 -0.148 0.000 1.941 163 C CB -0.128 27.548 27.740 -0.106 0.000 1.856 163 C HN 1.016 nan 8.230 nan 0.000 0.706 164 E N -0.155 119.971 120.200 -0.123 0.000 2.409 164 E HA 0.423 4.772 4.350 -0.001 0.000 0.280 164 E C -0.889 175.642 176.600 -0.114 0.000 1.079 164 E CA -0.422 55.906 56.400 -0.120 0.000 0.840 164 E CB 0.690 30.336 29.700 -0.090 0.000 1.309 164 E HN 0.290 nan 8.360 nan 0.000 0.447 165 G N 0.024 108.740 108.800 -0.140 0.000 2.599 165 G HA2 0.240 4.199 3.960 -0.001 0.000 0.264 165 G HA3 0.240 4.199 3.960 -0.001 0.000 0.264 165 G C 0.902 175.699 174.900 -0.172 0.000 1.200 165 G CA 0.093 45.076 45.100 -0.195 0.000 0.896 165 G HN 0.584 nan 8.290 nan 0.000 0.536 166 S N -0.766 114.823 115.700 -0.185 0.000 2.447 166 S HA -0.079 4.391 4.470 -0.001 0.000 0.233 166 S C 1.308 175.929 174.600 0.035 0.000 1.006 166 S CA 1.711 59.878 58.200 -0.055 0.000 0.957 166 S CB -0.351 62.853 63.200 0.007 0.000 0.773 166 S HN 1.074 nan 8.310 nan 0.000 0.507 167 F N 0.857 120.759 119.950 -0.079 0.000 2.880 167 F HA 0.599 5.126 4.527 -0.000 0.000 0.328 167 F C -0.072 175.699 175.800 -0.049 0.000 1.146 167 F CA -0.598 57.350 58.000 -0.087 0.000 1.135 167 F CB -0.002 38.889 39.000 -0.182 0.000 1.151 167 F HN 0.268 nan 8.300 nan 0.000 0.523 168 S N -0.409 115.180 115.700 -0.186 0.000 2.618 168 S HA 0.608 5.078 4.470 -0.001 0.000 0.277 168 S C -1.280 173.309 174.600 -0.017 0.000 1.138 168 S CA -0.916 57.261 58.200 -0.038 0.000 0.844 168 S CB 1.684 64.801 63.200 -0.138 0.000 1.127 168 S HN 0.222 nan 8.310 nan 0.000 0.474 169 N N -0.544 118.194 118.700 0.063 0.000 2.489 169 N HA 0.672 5.411 4.740 -0.001 0.000 0.284 169 N C -1.333 174.156 175.510 -0.034 0.000 1.158 169 N CA -0.736 52.305 53.050 -0.015 0.000 0.965 169 N CB 1.496 39.985 38.487 0.002 0.000 1.195 169 N HN 0.485 nan 8.380 nan 0.000 0.506 170 V N 1.890 121.677 119.914 -0.213 0.000 2.513 170 V HA 0.511 4.631 4.120 -0.001 0.000 0.299 170 V C -1.017 174.769 176.094 -0.512 0.000 1.035 170 V CA -0.482 61.668 62.300 -0.250 0.000 0.889 170 V CB 0.581 32.265 31.823 -0.232 0.000 0.988 170 V HN 0.499 nan 8.190 nan 0.000 0.440 171 F N 4.815 124.448 119.950 -0.528 0.000 2.551 171 F HA 0.788 5.314 4.527 -0.001 0.000 0.316 171 F C -0.118 175.295 175.800 -0.646 0.000 1.089 171 F CA -0.733 56.843 58.000 -0.708 0.000 0.915 171 F CB 1.980 40.150 39.000 -1.384 0.000 1.186 171 F HN 0.405 nan 8.300 nan 0.000 0.456 172 L N 0.563 121.630 121.223 -0.259 0.000 2.333 172 L HA 1.012 5.352 4.340 -0.001 0.000 0.263 172 L C -1.635 175.184 176.870 -0.085 0.000 1.014 172 L CA -1.166 53.556 54.840 -0.197 0.000 0.820 172 L CB 2.064 44.027 42.059 -0.160 0.000 1.352 172 L HN 0.298 nan 8.230 nan 0.000 0.421 173 V N 1.300 121.195 119.914 -0.033 0.000 2.540 173 V HA 0.638 4.758 4.120 -0.001 0.000 0.302 173 V C -0.501 175.615 176.094 0.036 0.000 1.035 173 V CA -0.381 61.938 62.300 0.031 0.000 0.873 173 V CB 1.597 33.464 31.823 0.073 0.000 0.992 173 V HN 0.773 nan 8.190 nan 0.000 0.428 174 K N 3.032 123.456 120.400 0.040 0.000 2.578 174 K HA 0.455 4.774 4.320 -0.001 0.000 0.250 174 K C -0.075 176.554 176.600 0.049 0.000 0.955 174 K CA -0.351 55.967 56.287 0.052 0.000 0.825 174 K CB 0.900 33.429 32.500 0.048 0.000 1.151 174 K HN 0.701 nan 8.250 nan 0.000 0.432 175 E N 3.010 123.242 120.200 0.054 0.000 2.228 175 E HA -0.287 4.063 4.350 -0.001 0.000 0.213 175 E C 0.452 177.074 176.600 0.037 0.000 1.282 175 E CA 0.795 57.222 56.400 0.046 0.000 0.707 175 E CB -1.599 28.128 29.700 0.044 0.000 1.150 175 E HN 1.120 nan 8.360 nan 0.000 0.362 176 G N 0.044 108.866 108.800 0.037 0.000 2.212 176 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.266 176 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.266 176 G C 0.220 175.138 174.900 0.030 0.000 0.978 176 G CA 0.958 46.076 45.100 0.029 0.000 0.632 176 G HN 0.326 nan 8.290 nan 0.000 0.537 177 K N -0.149 120.271 120.400 0.033 0.000 2.156 177 K HA 0.634 4.953 4.320 -0.001 0.000 0.271 177 K C -0.447 176.178 176.600 0.042 0.000 0.995 177 K CA -0.944 55.362 56.287 0.031 0.000 0.890 177 K CB 2.077 34.591 32.500 0.024 0.000 1.073 177 K HN 0.093 nan 8.250 nan 0.000 0.454 178 L N 4.705 125.962 121.223 0.056 0.000 2.265 178 L HA 0.401 4.740 4.340 -0.001 0.000 0.288 178 L C -1.082 175.830 176.870 0.070 0.000 1.058 178 L CA -0.025 54.870 54.840 0.093 0.000 0.809 178 L CB 0.374 42.515 42.059 0.136 0.000 1.179 178 L HN 0.510 nan 8.230 nan 0.000 0.429 179 I N 4.098 124.685 120.570 0.029 0.000 2.509 179 I HA 0.543 4.712 4.170 -0.001 0.000 0.293 179 I C -0.155 175.865 176.117 -0.161 0.000 1.020 179 I CA -0.331 60.935 61.300 -0.057 0.000 1.088 179 I CB 2.200 40.153 38.000 -0.078 0.000 1.267 179 I HN 0.530 nan 8.210 nan 0.000 0.430 180 T N 5.761 120.159 114.554 -0.259 0.000 2.956 180 T HA 0.445 4.794 4.350 -0.001 0.000 0.312 180 T C -2.825 171.647 174.700 -0.381 0.000 1.151 180 T CA -1.682 60.120 62.100 -0.497 0.000 1.024 180 T CB 1.956 70.249 68.868 -0.959 0.000 1.140 180 T HN 0.110 nan 8.240 nan 0.000 0.473 181 P HA 0.089 nan 4.420 nan 0.000 0.261 181 P C -0.293 176.846 177.300 -0.269 0.000 1.173 181 P CA 0.087 62.995 63.100 -0.320 0.000 0.760 181 P CB 0.235 31.750 31.700 -0.308 0.000 0.783 182 S N 3.199 118.764 115.700 -0.226 0.000 2.600 182 S HA 0.150 4.620 4.470 -0.001 0.000 0.265 182 S C 1.442 175.949 174.600 -0.156 0.000 1.325 182 S CA -0.615 57.482 58.200 -0.171 0.000 1.002 182 S CB 0.170 63.280 63.200 -0.150 0.000 0.921 182 S HN 0.301 nan 8.310 nan 0.000 0.554 183 L N 0.228 121.377 121.223 -0.123 0.000 2.083 183 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 183 L C 1.890 178.695 176.870 -0.108 0.000 1.083 183 L CA 1.352 56.127 54.840 -0.109 0.000 0.752 183 L CB -0.821 41.185 42.059 -0.089 0.000 0.899 183 L HN 0.621 nan 8.230 nan 0.000 0.433 184 D N -0.248 120.089 120.400 -0.104 0.000 2.265 184 D HA -0.136 4.504 4.640 -0.001 0.000 0.208 184 D C 2.288 178.519 176.300 -0.116 0.000 0.977 184 D CA 0.924 54.866 54.000 -0.098 0.000 0.871 184 D CB -0.003 40.742 40.800 -0.091 0.000 0.925 184 D HN 0.162 nan 8.370 nan 0.000 0.485 185 S N -0.755 114.855 115.700 -0.150 0.000 2.447 185 S HA 0.125 4.595 4.470 -0.001 0.000 0.233 185 S C 1.248 175.768 174.600 -0.134 0.000 1.006 185 S CA 0.783 58.878 58.200 -0.174 0.000 0.957 185 S CB 0.038 63.102 63.200 -0.227 0.000 0.773 185 S HN 0.474 nan 8.310 nan 0.000 0.507 186 G N 1.978 110.708 108.800 -0.116 0.000 2.898 186 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.267 186 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.267 186 G C -0.452 174.387 174.900 -0.101 0.000 1.061 186 G CA -0.012 45.029 45.100 -0.098 0.000 1.230 186 G HN 0.665 nan 8.290 nan 0.000 0.569 187 I N -1.547 118.959 120.570 -0.105 0.000 2.969 187 I HA 0.835 5.004 4.170 -0.001 0.000 0.307 187 I C -0.215 175.847 176.117 -0.091 0.000 1.149 187 I CA -1.984 59.255 61.300 -0.102 0.000 1.008 187 I CB 1.930 39.856 38.000 -0.123 0.000 1.232 187 I HN 0.070 nan 8.210 nan 0.000 0.435 188 L N 4.291 125.470 121.223 -0.073 0.000 2.312 188 L HA 0.256 4.596 4.340 -0.001 0.000 0.287 188 L C -0.559 176.283 176.870 -0.047 0.000 1.091 188 L CA -0.418 54.386 54.840 -0.060 0.000 0.846 188 L CB -0.011 42.033 42.059 -0.024 0.000 1.219 188 L HN 0.578 nan 8.230 nan 0.000 0.439 189 D N 2.994 123.359 120.400 -0.058 0.000 2.339 189 D HA 0.203 4.842 4.640 -0.001 0.000 0.241 189 D C 0.414 176.709 176.300 -0.008 0.000 1.183 189 D CA -0.370 53.606 54.000 -0.040 0.000 0.859 189 D CB 1.568 42.334 40.800 -0.057 0.000 1.067 189 D HN 0.408 nan 8.370 nan 0.000 0.484 190 G N 1.682 110.509 108.800 0.045 0.000 2.537 190 G HA2 0.302 4.262 3.960 -0.001 0.000 0.273 190 G HA3 0.302 4.262 3.960 -0.001 0.000 0.273 190 G C 1.060 176.014 174.900 0.090 0.000 1.189 190 G CA -0.798 44.357 45.100 0.092 0.000 0.881 190 G HN 0.552 nan 8.290 nan 0.000 0.535 191 I N 0.007 120.626 120.570 0.081 0.000 2.439 191 I HA -0.129 4.040 4.170 -0.001 0.000 0.251 191 I C 2.876 179.117 176.117 0.207 0.000 1.139 191 I CA 1.155 62.485 61.300 0.051 0.000 1.438 191 I CB -0.061 37.859 38.000 -0.133 0.000 1.085 191 I HN 0.502 nan 8.210 nan 0.000 0.427 192 T N 0.356 115.089 114.554 0.298 0.000 2.708 192 T HA -0.228 4.122 4.350 -0.001 0.000 0.266 192 T C 1.993 176.904 174.700 0.351 0.000 1.037 192 T CA 1.291 63.623 62.100 0.387 0.000 1.146 192 T CB -0.331 68.730 68.868 0.322 0.000 0.865 192 T HN 0.323 nan 8.240 nan 0.000 0.435 193 R N 1.201 121.898 120.500 0.329 0.000 2.096 193 R HA -0.195 4.144 4.340 -0.001 0.000 0.240 193 R C 2.468 178.978 176.300 0.351 0.000 1.139 193 R CA 2.042 58.401 56.100 0.433 0.000 0.952 193 R CB -0.307 30.170 30.300 0.295 0.000 0.854 193 R HN 0.552 nan 8.270 nan 0.000 0.436 194 E N -0.017 120.317 120.200 0.224 0.000 2.077 194 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 194 E C 1.564 178.281 176.600 0.194 0.000 0.989 194 E CA 1.313 57.810 56.400 0.162 0.000 0.800 194 E CB -0.101 29.651 29.700 0.086 0.000 0.746 194 E HN 0.417 nan 8.360 nan 0.000 0.452 195 N N 0.245 119.093 118.700 0.246 0.000 2.188 195 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 195 N C 1.969 177.640 175.510 0.269 0.000 1.018 195 N CA 1.067 54.300 53.050 0.306 0.000 0.858 195 N CB -0.039 38.669 38.487 0.369 0.000 0.989 195 N HN 0.083 nan 8.380 nan 0.000 0.426 196 V N 1.826 121.892 119.914 0.253 0.000 2.358 196 V HA -0.148 3.972 4.120 -0.001 0.000 0.246 196 V C 2.300 178.402 176.094 0.014 0.000 1.047 196 V CA 1.022 63.373 62.300 0.084 0.000 1.035 196 V CB -0.319 31.441 31.823 -0.103 0.000 0.658 196 V HN 0.211 nan 8.190 nan 0.000 0.452 197 I N -0.287 120.363 120.570 0.134 0.000 2.208 197 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 197 I C 2.549 178.691 176.117 0.042 0.000 1.097 197 I CA 1.701 63.079 61.300 0.130 0.000 1.363 197 I CB -0.411 37.695 38.000 0.177 0.000 1.051 197 I HN 0.290 nan 8.210 nan 0.000 0.413 198 K N 0.222 120.656 120.400 0.057 0.000 2.057 198 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 198 K C 2.095 178.570 176.600 -0.209 0.000 1.050 198 K CA 1.158 57.479 56.287 0.057 0.000 0.935 198 K CB -0.333 32.318 32.500 0.251 0.000 0.715 198 K HN 0.135 nan 8.250 nan 0.000 0.439 199 L N 1.501 122.377 121.223 -0.579 0.000 2.012 199 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 199 L C 2.257 178.841 176.870 -0.476 0.000 1.073 199 L CA 1.982 56.170 54.840 -1.087 0.000 0.748 199 L CB -0.868 40.657 42.059 -0.889 0.000 0.891 199 L HN 0.143 nan 8.230 nan 0.000 0.431 200 A N -0.362 122.308 122.820 -0.250 0.000 1.873 200 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 200 A C 2.341 179.869 177.584 -0.094 0.000 1.193 200 A CA 2.440 54.400 52.037 -0.128 0.000 0.629 200 A CB -0.678 18.298 19.000 -0.041 0.000 0.826 200 A HN 0.564 nan 8.150 nan 0.000 0.447 201 K N 0.191 120.549 120.400 -0.070 0.000 2.147 201 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 201 K C 2.312 178.891 176.600 -0.034 0.000 1.049 201 K CA 1.504 57.772 56.287 -0.031 0.000 0.936 201 K CB -0.209 32.292 32.500 0.001 0.000 0.722 201 K HN 0.680 nan 8.250 nan 0.000 0.446 202 S N 0.787 116.445 115.700 -0.069 0.000 2.453 202 S HA -0.045 4.425 4.470 -0.001 0.000 0.231 202 S C 1.630 176.205 174.600 -0.042 0.000 1.005 202 S CA 0.688 58.871 58.200 -0.028 0.000 0.949 202 S CB -0.200 63.009 63.200 0.015 0.000 0.774 202 S HN 0.210 nan 8.310 nan 0.000 0.510 203 L N 0.768 121.942 121.223 -0.081 0.000 2.628 203 L HA 0.339 4.678 4.340 -0.001 0.000 0.229 203 L C 0.296 177.144 176.870 -0.037 0.000 1.137 203 L CA 0.028 54.833 54.840 -0.060 0.000 0.909 203 L CB -0.633 41.375 42.059 -0.085 0.000 1.137 203 L HN 0.257 nan 8.230 nan 0.000 0.470 204 E N 0.036 120.219 120.200 -0.027 0.000 2.586 204 E HA -0.232 4.118 4.350 -0.001 0.000 0.259 204 E C -0.027 176.565 176.600 -0.012 0.000 1.107 204 E CA 0.307 56.699 56.400 -0.014 0.000 0.754 204 E CB -1.415 28.280 29.700 -0.007 0.000 1.335 204 E HN 0.462 nan 8.360 nan 0.000 0.411 205 I N 1.411 121.970 120.570 -0.019 0.000 2.416 205 I HA 0.181 4.350 4.170 -0.001 0.000 0.288 205 I C -1.863 174.257 176.117 0.004 0.000 1.051 205 I CA -2.087 59.208 61.300 -0.008 0.000 1.375 205 I CB 0.452 38.444 38.000 -0.014 0.000 1.407 205 I HN -0.195 nan 8.210 nan 0.000 0.516 206 P HA 0.110 nan 4.420 nan 0.000 0.268 206 P C -0.862 176.453 177.300 0.025 0.000 1.204 206 P CA -0.066 63.044 63.100 0.016 0.000 0.768 206 P CB 0.673 32.382 31.700 0.015 0.000 0.842 207 V N 3.803 123.732 119.914 0.026 0.000 2.540 207 V HA 0.313 4.433 4.120 -0.001 0.000 0.302 207 V C 0.083 176.187 176.094 0.016 0.000 1.035 207 V CA -0.488 61.834 62.300 0.038 0.000 0.873 207 V CB 1.735 33.591 31.823 0.054 0.000 0.992 207 V HN 0.479 nan 8.190 nan 0.000 0.428 208 E N 3.485 123.687 120.200 0.004 0.000 2.185 208 E HA 0.421 4.770 4.350 -0.001 0.000 0.261 208 E C -1.067 175.498 176.600 -0.059 0.000 0.879 208 E CA -0.505 55.879 56.400 -0.026 0.000 0.756 208 E CB 2.254 31.934 29.700 -0.034 0.000 1.152 208 E HN 0.657 nan 8.360 nan 0.000 0.416 209 E N 4.179 124.340 120.200 -0.066 0.000 2.081 209 E HA 0.298 4.648 4.350 -0.001 0.000 0.281 209 E C -0.176 176.353 176.600 -0.117 0.000 0.986 209 E CA -0.306 56.030 56.400 -0.105 0.000 0.796 209 E CB 0.834 30.484 29.700 -0.083 0.000 1.085 209 E HN 0.457 nan 8.360 nan 0.000 0.398 210 R N -0.349 120.054 120.500 -0.161 0.000 2.762 210 R HA 0.437 4.776 4.340 -0.001 0.000 0.271 210 R C -1.222 174.924 176.300 -0.257 0.000 1.038 210 R CA -0.962 55.034 56.100 -0.173 0.000 0.906 210 R CB 0.463 30.680 30.300 -0.138 0.000 1.259 210 R HN 0.091 nan 8.270 nan 0.000 0.457 211 V N 1.747 121.479 119.914 -0.302 0.000 2.521 211 V HA 0.199 4.318 4.120 -0.001 0.000 0.286 211 V C -0.279 175.445 176.094 -0.617 0.000 1.034 211 V CA -0.141 61.856 62.300 -0.505 0.000 1.045 211 V CB 1.085 32.552 31.823 -0.593 0.000 0.974 211 V HN 0.420 nan 8.190 nan 0.000 0.480 212 V N 5.320 124.843 119.914 -0.651 0.000 2.384 212 V HA 0.382 4.501 4.120 -0.001 0.000 0.287 212 V C -0.414 175.253 176.094 -0.712 0.000 1.020 212 V CA -0.883 61.077 62.300 -0.566 0.000 0.850 212 V CB 1.328 32.928 31.823 -0.372 0.000 0.987 212 V HN 0.885 nan 8.190 nan 0.000 0.436 213 W N 2.829 123.824 121.300 -0.509 0.000 2.251 213 W HA 0.411 5.071 4.660 -0.001 0.000 0.329 213 W C 1.479 177.548 176.519 -0.750 0.000 1.234 213 W CA -0.232 56.615 57.345 -0.830 0.000 1.228 213 W CB 1.177 29.620 29.460 -1.694 0.000 1.135 213 W HN 0.400 nan 8.180 nan 0.000 0.576 214 V N 4.105 123.899 119.914 -0.200 0.000 2.317 214 V HA -0.316 3.804 4.120 -0.001 0.000 0.251 214 V C 1.663 177.855 176.094 0.163 0.000 1.065 214 V CA 2.558 64.876 62.300 0.029 0.000 1.049 214 V CB -0.590 31.353 31.823 0.199 0.000 0.651 214 V HN 0.800 nan 8.190 nan 0.000 0.450 215 W N 0.500 121.951 121.300 0.250 0.000 2.421 215 W HA -0.057 4.602 4.660 -0.001 0.000 0.270 215 W C 1.873 178.528 176.519 0.226 0.000 1.233 215 W CA 1.018 58.497 57.345 0.224 0.000 1.226 215 W CB -0.910 28.601 29.460 0.086 0.000 1.121 215 W HN 0.274 nan 8.180 nan 0.000 0.579 216 E N 1.202 121.353 120.200 -0.081 0.000 2.204 216 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 216 E C 2.142 178.777 176.600 0.057 0.000 0.990 216 E CA 1.426 57.829 56.400 0.004 0.000 0.821 216 E CB -0.444 29.181 29.700 -0.125 0.000 0.750 216 E HN 0.442 nan 8.360 nan 0.000 0.477 217 L N -0.279 120.968 121.223 0.040 0.000 2.093 217 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 217 L C 1.944 178.800 176.870 -0.023 0.000 1.085 217 L CA 0.975 55.807 54.840 -0.013 0.000 0.755 217 L CB -0.287 41.698 42.059 -0.124 0.000 0.904 217 L HN 0.103 nan 8.230 nan 0.000 0.435 218 F N -0.032 119.898 119.950 -0.033 0.000 2.748 218 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 218 F C 1.952 177.604 175.800 -0.247 0.000 1.154 218 F CA 0.723 58.518 58.000 -0.342 0.000 1.446 218 F CB -0.105 38.748 39.000 -0.245 0.000 1.112 218 F HN 0.116 nan 8.300 nan 0.000 0.584 219 E N -0.278 120.012 120.200 0.149 0.000 2.562 219 E HA 0.290 4.639 4.350 -0.001 0.000 0.214 219 E C 0.779 177.505 176.600 0.211 0.000 0.979 219 E CA -0.207 56.301 56.400 0.181 0.000 1.002 219 E CB 0.427 30.242 29.700 0.192 0.000 1.048 219 E HN 0.165 nan 8.360 nan 0.000 0.488 220 A N 1.422 124.394 122.820 0.252 0.000 2.425 220 A HA 0.016 4.336 4.320 -0.001 0.000 0.242 220 A C 0.563 178.339 177.584 0.320 0.000 1.077 220 A CA -0.134 52.040 52.037 0.229 0.000 0.781 220 A CB 0.354 19.428 19.000 0.124 0.000 1.020 220 A HN -0.040 nan 8.150 nan 0.000 0.494 221 D N 0.383 120.904 120.400 0.202 0.000 2.162 221 D HA 0.040 4.679 4.640 -0.001 0.000 0.203 221 D C 0.536 176.966 176.300 0.216 0.000 0.967 221 D CA 1.399 55.526 54.000 0.211 0.000 0.840 221 D CB 0.283 41.162 40.800 0.132 0.000 0.972 221 D HN 0.788 nan 8.370 nan 0.000 0.482 225 L N 1.730 123.136 121.223 0.304 0.000 2.330 225 L HA 0.858 5.197 4.340 -0.001 0.000 0.271 225 L C -0.328 176.761 176.870 0.365 0.000 1.013 225 L CA -0.933 54.062 54.840 0.259 0.000 0.816 225 L CB 2.433 44.615 42.059 0.204 0.000 1.287 225 L HN 0.917 nan 8.230 nan 0.000 0.435 226 T N -1.643 113.122 114.554 0.352 0.000 2.824 226 T HA 0.722 5.072 4.350 -0.001 0.000 0.282 226 T C -0.781 174.127 174.700 0.348 0.000 0.993 226 T CA -0.740 61.529 62.100 0.282 0.000 0.967 226 T CB 1.400 70.459 68.868 0.319 0.000 0.960 226 T HN 0.858 nan 8.240 nan 0.000 0.441 227 H N -1.159 118.017 119.070 0.176 0.000 3.017 227 H HA 0.556 5.111 4.556 -0.001 0.000 0.346 227 H C 0.755 176.203 175.328 0.200 0.000 1.286 227 H CA -0.905 55.276 56.048 0.222 0.000 1.120 227 H CB 0.612 30.564 29.762 0.317 0.000 1.860 227 H HN 0.281 nan 8.280 nan 0.000 0.542 228 T N 0.330 115.048 114.554 0.273 0.000 2.635 228 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 228 T C 2.037 176.789 174.700 0.087 0.000 1.040 228 T CA 2.731 64.965 62.100 0.224 0.000 1.156 228 T CB -0.599 68.419 68.868 0.250 0.000 0.863 228 T HN 0.731 nan 8.240 nan 0.000 0.430 229 S N 1.450 117.185 115.700 0.058 0.000 2.383 229 S HA 0.140 4.609 4.470 -0.001 0.000 0.227 229 S C 2.192 176.732 174.600 -0.099 0.000 1.026 229 S CA 0.825 59.022 58.200 -0.005 0.000 0.981 229 S CB -0.313 62.932 63.200 0.075 0.000 0.818 229 S HN 0.513 nan 8.310 nan 0.000 0.472 230 A N 0.690 123.317 122.820 -0.322 0.000 2.229 230 A HA 0.636 4.956 4.320 -0.001 0.000 0.211 230 A C 1.609 179.008 177.584 -0.309 0.000 1.193 230 A CA 0.705 52.576 52.037 -0.277 0.000 0.879 230 A CB -0.732 18.122 19.000 -0.244 0.000 0.911 230 A HN 1.346 nan 8.150 nan 0.000 0.492 231 G N -0.809 107.759 108.800 -0.387 0.000 2.536 231 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.277 231 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.277 231 G C 0.053 174.583 174.900 -0.615 0.000 1.155 231 G CA 0.052 44.727 45.100 -0.709 0.000 0.960 231 G HN 0.926 nan 8.290 nan 0.000 0.544 232 V N 1.238 120.741 119.914 -0.685 0.000 2.406 232 V HA 0.542 4.662 4.120 -0.001 0.000 0.272 232 V C 0.345 176.281 176.094 -0.263 0.000 1.043 232 V CA -0.299 61.727 62.300 -0.457 0.000 0.915 232 V CB 1.257 32.687 31.823 -0.655 0.000 0.988 232 V HN 0.847 nan 8.190 nan 0.000 0.466 233 V N 8.040 127.907 119.914 -0.078 0.000 2.349 233 V HA 0.356 4.476 4.120 -0.001 0.000 0.284 233 V C -2.408 173.706 176.094 0.034 0.000 1.014 233 V CA -1.979 60.297 62.300 -0.040 0.000 0.826 233 V CB 1.743 33.573 31.823 0.012 0.000 1.009 233 V HN 0.715 nan 8.190 nan 0.000 0.431 234 P HA 0.178 nan 4.420 nan 0.000 0.271 234 P C -0.506 176.881 177.300 0.144 0.000 1.216 234 P CA -0.040 63.144 63.100 0.139 0.000 0.776 234 P CB 0.816 32.621 31.700 0.175 0.000 0.881 235 V N 4.944 124.937 119.914 0.132 0.000 2.364 235 V HA 0.247 4.366 4.120 -0.001 0.000 0.272 235 V C 1.815 177.892 176.094 -0.028 0.000 1.036 235 V CA -0.107 62.212 62.300 0.031 0.000 0.880 235 V CB 0.748 32.553 31.823 -0.030 0.000 0.991 235 V HN 0.579 nan 8.190 nan 0.000 0.460 236 R N 4.213 124.550 120.500 -0.273 0.000 2.161 236 R HA 0.184 4.523 4.340 -0.001 0.000 0.213 236 R C 0.896 177.028 176.300 -0.281 0.000 1.055 236 R CA 0.704 56.299 56.100 -0.842 0.000 0.996 236 R CB 0.344 30.194 30.300 -0.750 0.000 0.901 236 R HN 0.647 nan 8.270 nan 0.000 0.456 237 R N 0.206 120.695 120.500 -0.019 0.000 2.536 237 R HA 0.247 4.587 4.340 -0.001 0.000 0.269 237 R C -2.225 174.123 176.300 0.079 0.000 1.113 237 R CA -0.707 55.385 56.100 -0.015 0.000 0.948 237 R CB 1.406 31.654 30.300 -0.087 0.000 1.237 237 R HN 0.099 nan 8.270 nan 0.000 0.441 238 L N 5.193 126.443 121.223 0.046 0.000 2.316 238 L HA 0.536 4.875 4.340 -0.001 0.000 0.280 238 L C -0.265 176.610 176.870 0.009 0.000 1.006 238 L CA 0.247 55.094 54.840 0.013 0.000 0.836 238 L CB 1.062 43.072 42.059 -0.081 0.000 1.221 238 L HN 0.934 nan 8.230 nan 0.000 0.418 239 N N 2.980 121.723 118.700 0.072 0.000 1.293 239 N HA -0.324 4.415 4.740 -0.001 0.000 0.140 239 N C 0.208 175.775 175.510 0.096 0.000 0.753 239 N CA 2.130 55.256 53.050 0.128 0.000 0.979 239 N CB -0.587 38.056 38.487 0.261 0.000 1.228 239 N HN 0.799 nan 8.380 nan 0.000 0.509 240 E N -0.282 119.995 120.200 0.128 0.000 2.465 240 E HA 0.096 4.446 4.350 -0.001 0.000 0.195 240 E C -0.379 176.255 176.600 0.056 0.000 1.028 240 E CA -0.010 56.432 56.400 0.070 0.000 0.899 240 E CB 0.052 29.789 29.700 0.061 0.000 1.032 240 E HN 0.473 nan 8.360 nan 0.000 0.468 241 H N 0.427 119.468 119.070 -0.049 0.000 2.640 241 H HA 0.253 4.808 4.556 -0.001 0.000 0.297 241 H C -0.677 174.415 175.328 -0.394 0.000 1.073 241 H CA -0.385 55.555 56.048 -0.180 0.000 1.305 241 H CB 0.695 30.369 29.762 -0.147 0.000 1.404 241 H HN -0.173 nan 8.280 nan 0.000 0.459 242 S N 5.255 120.571 115.700 -0.641 0.000 2.523 242 S HA 0.080 4.549 4.470 -0.001 0.000 0.275 242 S C 0.418 174.616 174.600 -0.670 0.000 1.281 242 S CA -0.518 57.368 58.200 -0.523 0.000 1.050 242 S CB 0.257 63.277 63.200 -0.301 0.000 0.937 242 S HN 0.613 nan 8.310 nan 0.000 0.492 243 F N 1.783 121.598 119.950 -0.224 0.000 2.446 243 F HA 0.321 4.847 4.527 -0.001 0.000 0.292 243 F C 0.478 176.332 175.800 0.089 0.000 1.096 243 F CA -0.102 57.871 58.000 -0.044 0.000 1.438 243 F CB 0.201 39.236 39.000 0.058 0.000 1.107 243 F HN 0.646 nan 8.300 nan 0.000 0.546 244 F N -3.122 116.907 119.950 0.132 0.000 2.741 244 F HA 0.506 5.033 4.527 -0.001 0.000 0.311 244 F C 0.284 176.106 175.800 0.037 0.000 1.149 244 F CA -1.198 56.845 58.000 0.071 0.000 0.930 244 F CB 0.666 39.713 39.000 0.079 0.000 1.312 244 F HN -0.399 nan 8.300 nan 0.000 0.450 245 E N 0.752 121.131 120.200 0.298 0.000 2.099 245 E HA -0.007 4.342 4.350 -0.001 0.000 0.191 245 E C 1.098 177.863 176.600 0.275 0.000 0.962 245 E CA 1.681 58.182 56.400 0.168 0.000 0.826 245 E CB 0.120 29.880 29.700 0.100 0.000 0.788 245 E HN 0.909 nan 8.360 nan 0.000 0.461 246 E N -0.028 120.376 120.200 0.340 0.000 2.520 246 E HA 0.112 4.462 4.350 -0.001 0.000 0.201 246 E C 0.253 176.935 176.600 0.137 0.000 0.894 246 E CA 0.003 56.537 56.400 0.224 0.000 1.161 246 E CB 0.202 29.962 29.700 0.100 0.000 1.137 246 E HN -0.188 nan 8.360 nan 0.000 0.510 247 E N 2.265 122.430 120.200 -0.058 0.000 2.175 247 E HA 0.343 4.693 4.350 -0.001 0.000 0.278 247 E C -2.604 173.413 176.600 -0.972 0.000 0.969 247 E CA -2.211 53.987 56.400 -0.336 0.000 0.796 247 E CB 1.513 31.099 29.700 -0.190 0.000 1.104 247 E HN 0.195 nan 8.360 nan 0.000 0.395 248 P HA 0.146 nan 4.420 nan 0.000 0.269 248 P C 0.394 177.345 177.300 -0.582 0.000 1.217 248 P CA 0.069 62.452 63.100 -1.196 0.000 0.783 248 P CB 0.419 31.789 31.700 -0.550 0.000 0.898 249 G N 2.016 110.616 108.800 -0.334 0.000 2.664 249 G HA2 0.134 4.093 3.960 -0.001 0.000 0.242 249 G HA3 0.134 4.093 3.960 -0.001 0.000 0.242 249 G C -1.484 173.343 174.900 -0.123 0.000 1.225 249 G CA -0.829 44.194 45.100 -0.128 0.000 0.849 249 G HN 0.337 nan 8.290 nan 0.000 0.581 250 P HA -0.103 nan 4.420 nan 0.000 0.216 250 P C 1.971 179.227 177.300 -0.073 0.000 1.153 250 P CA 0.761 63.818 63.100 -0.072 0.000 0.848 250 P CB 0.053 31.728 31.700 -0.041 0.000 0.787 251 V N 0.255 120.141 119.914 -0.046 0.000 2.307 251 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 251 V C 2.610 178.639 176.094 -0.107 0.000 1.045 251 V CA 2.537 64.812 62.300 -0.043 0.000 1.024 251 V CB -2.021 29.811 31.823 0.015 0.000 0.651 251 V HN 0.156 nan 8.190 nan 0.000 0.449 252 T N 0.730 115.215 114.554 -0.114 0.000 2.684 252 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 252 T C 2.087 176.600 174.700 -0.312 0.000 1.036 252 T CA 1.802 63.723 62.100 -0.299 0.000 1.148 252 T CB -0.495 68.266 68.868 -0.180 0.000 0.863 252 T HN 0.571 nan 8.240 nan 0.000 0.436 253 A N 1.417 124.108 122.820 -0.215 0.000 1.877 253 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 253 A C 2.587 180.076 177.584 -0.159 0.000 1.186 253 A CA 2.197 54.122 52.037 -0.186 0.000 0.620 253 A CB -1.329 17.577 19.000 -0.157 0.000 0.822 253 A HN 0.494 nan 8.150 nan 0.000 0.443 254 T N 0.476 114.947 114.554 -0.139 0.000 2.746 254 T HA 0.006 4.355 4.350 -0.001 0.000 0.267 254 T C 1.067 175.687 174.700 -0.134 0.000 1.039 254 T CA 0.912 62.944 62.100 -0.114 0.000 1.142 254 T CB -0.490 68.321 68.868 -0.093 0.000 0.866 254 T HN 0.316 nan 8.240 nan 0.000 0.444 258 N N 0.415 119.113 118.700 -0.003 0.000 2.412 258 N HA 0.062 4.801 4.740 -0.001 0.000 0.184 258 N C 1.164 176.717 175.510 0.071 0.000 1.101 258 N CA 0.477 53.538 53.050 0.017 0.000 0.881 258 N CB 0.010 38.483 38.487 -0.023 0.000 0.969 258 N HN 0.141 nan 8.380 nan 0.000 0.459 259 F N 2.507 122.423 119.950 -0.057 0.000 2.051 259 F HA -0.174 4.353 4.527 -0.001 0.000 0.296 259 F C 2.496 178.305 175.800 0.014 0.000 1.122 259 F CA 1.639 59.624 58.000 -0.025 0.000 1.201 259 F CB -0.166 38.787 39.000 -0.079 0.000 0.978 259 F HN 0.002 nan 8.300 nan 0.000 0.472 260 E N -0.013 120.182 120.200 -0.009 0.000 2.028 260 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 260 E C -0.498 175.980 176.600 -0.204 0.000 0.988 260 E CA 1.372 57.653 56.400 -0.198 0.000 0.799 260 E CB -1.033 28.645 29.700 -0.035 0.000 0.755 260 E HN 0.237 nan 8.360 nan 0.000 0.447 261 P HA -0.187 nan 4.420 nan 0.000 0.216 261 P C 1.102 178.376 177.300 -0.043 0.000 1.153 261 P CA 1.163 64.231 63.100 -0.054 0.000 0.858 261 P CB -0.181 31.517 31.700 -0.003 0.000 0.789 262 F N 0.871 120.723 119.950 -0.163 0.000 2.113 262 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 262 F C 2.022 177.730 175.800 -0.153 0.000 1.103 262 F CA 1.474 59.389 58.000 -0.141 0.000 1.248 262 F CB -0.809 38.109 39.000 -0.137 0.000 0.999 262 F HN -0.215 nan 8.300 nan 0.000 0.475 263 V N -0.705 119.051 119.914 -0.262 0.000 2.453 263 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 263 V C 2.158 178.243 176.094 -0.015 0.000 1.048 263 V CA 1.725 63.876 62.300 -0.248 0.000 1.049 263 V CB -1.141 30.429 31.823 -0.422 0.000 0.672 263 V HN 0.438 nan 8.190 nan 0.000 0.457 264 L N 0.753 121.914 121.223 -0.103 0.000 2.201 264 L HA -0.032 4.307 4.340 -0.001 0.000 0.212 264 L C 2.192 179.135 176.870 0.121 0.000 1.105 264 L CA 1.500 56.412 54.840 0.121 0.000 0.775 264 L CB -0.689 41.291 42.059 -0.131 0.000 0.913 264 L HN 0.436 nan 8.230 nan 0.000 0.440 265 N N -0.002 118.670 118.700 -0.047 0.000 2.280 265 N HA 0.088 4.828 4.740 -0.001 0.000 0.192 265 N C 0.060 175.504 175.510 -0.110 0.000 1.109 265 N CA 0.021 53.019 53.050 -0.085 0.000 0.855 265 N CB 0.798 39.214 38.487 -0.119 0.000 0.974 265 N HN 0.114 nan 8.380 nan 0.000 0.482 266 L N 2.250 123.393 121.223 -0.132 0.000 2.261 266 L HA 0.038 4.377 4.340 -0.001 0.000 0.289 266 L C 1.574 178.470 176.870 0.043 0.000 1.059 266 L CA 0.049 54.781 54.840 -0.180 0.000 0.816 266 L CB 1.127 42.947 42.059 -0.397 0.000 1.191 266 L HN 0.014 nan 8.230 nan 0.000 0.431 267 E N 2.181 122.404 120.200 0.038 0.000 2.153 267 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 267 E C 1.279 177.926 176.600 0.078 0.000 0.988 267 E CA 1.254 57.720 56.400 0.110 0.000 0.811 267 E CB -0.747 28.981 29.700 0.047 0.000 0.746 267 E HN 0.868 nan 8.360 nan 0.000 0.466 268 E N 0.496 120.693 120.200 -0.005 0.000 2.265 268 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 268 E C 1.678 178.206 176.600 -0.120 0.000 0.996 268 E CA 1.331 57.705 56.400 -0.042 0.000 0.832 268 E CB -0.435 29.239 29.700 -0.043 0.000 0.756 268 E HN 0.357 nan 8.360 nan 0.000 0.491 269 N N -0.542 118.020 118.700 -0.231 0.000 2.467 269 N HA -0.018 4.722 4.740 -0.001 0.000 0.184 269 N C -0.134 174.848 175.510 -0.879 0.000 1.106 269 N CA 0.659 53.323 53.050 -0.644 0.000 0.892 269 N CB 0.053 38.067 38.487 -0.788 0.000 0.969 269 N HN 0.436 nan 8.380 nan 0.000 0.454 270 W N -0.219 121.074 121.300 -0.012 0.000 2.534 270 W HA 0.333 4.992 4.660 -0.001 0.000 0.339 270 W C -0.021 176.541 176.519 0.071 0.000 0.961 270 W CA -0.383 56.993 57.345 0.051 0.000 1.545 270 W CB 0.200 29.689 29.460 0.048 0.000 1.104 270 W HN -0.350 nan 8.180 nan 0.000 0.538 271 V N 2.504 122.526 119.914 0.181 0.000 2.555 271 V HA 0.131 4.251 4.120 -0.001 0.000 0.299 271 V C 1.350 177.605 176.094 0.268 0.000 1.012 271 V CA 2.262 64.627 62.300 0.109 0.000 1.180 271 V CB -0.273 31.480 31.823 -0.117 0.000 0.887 271 V HN 0.634 nan 8.190 nan 0.000 0.476 272 G N 4.616 113.556 108.800 0.233 0.000 2.141 272 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.242 272 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.242 272 G C 0.005 175.009 174.900 0.173 0.000 0.982 272 G CA 0.054 45.309 45.100 0.259 0.000 0.662 272 G HN 0.475 nan 8.290 nan 0.000 0.527 273 I N 0.000 120.704 120.570 0.224 0.000 2.984 273 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 273 I CA 0.000 61.430 61.300 0.216 0.000 1.566 273 I CB 0.000 38.253 38.000 0.421 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494