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 1hfw_1_B DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAXXXXXX XXXXXXXXXA LGVDTLINAV PEVKKLANVK DATA SEQUENCE GEQFSNMASE NMTGDVVLKL SQRVNELLAR DDVDGVVITH GTDTVEESAY DATA SEQUENCE FLHLTVKSDK PVVFVAAMRP ATAISADGPM NLLEAVRVAG DKQSRGRGVM DATA SEQUENCE VVINDRIGSA RYITKTNAST LDTFRANEEG YLGVIIGNRI YYQNRIDKLH DATA SEQUENCE TTRSVFDVRG LTSLPKVDIL YGYQDDPEYL YDAAIQHGVK GIVYAGMGAG DATA SEQUENCE SVSVRGIAGM RKALEKGVVV MRSTRTGNGI VPPDEELPGL VSDSLNPAHA DATA SEQUENCE RILLMLALTR TSDPKVIQEY FHTY 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.003 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 5 P HA 0.306 nan 4.420 nan 0.000 0.272 5 P C -1.068 176.230 177.300 -0.004 0.000 1.223 5 P CA -0.322 62.776 63.100 -0.003 0.000 0.784 5 P CB 0.463 32.163 31.700 -0.001 0.000 0.923 6 N N 2.547 121.244 118.700 -0.005 0.000 2.439 6 N HA 0.266 5.007 4.740 0.003 0.000 0.249 6 N C -0.665 174.840 175.510 -0.009 0.000 1.003 6 N CA -0.090 52.956 53.050 -0.006 0.000 0.942 6 N CB 0.541 39.025 38.487 -0.005 0.000 1.115 6 N HN 0.230 nan 8.380 nan 0.000 0.505 7 I N 2.199 122.763 120.570 -0.011 0.000 2.474 7 I HA 0.376 4.547 4.170 0.003 0.000 0.294 7 I C 0.109 176.214 176.117 -0.020 0.000 1.005 7 I CA -0.881 60.410 61.300 -0.017 0.000 1.113 7 I CB 1.875 39.865 38.000 -0.017 0.000 1.289 7 I HN -0.013 nan 8.210 nan 0.000 0.436 8 V N 6.713 126.610 119.914 -0.027 0.000 2.435 8 V HA 0.458 4.580 4.120 0.003 0.000 0.290 8 V C 0.193 176.262 176.094 -0.043 0.000 1.030 8 V CA -0.564 61.719 62.300 -0.029 0.000 0.881 8 V CB 2.239 34.044 31.823 -0.030 0.000 0.983 8 V HN 0.427 nan 8.190 nan 0.000 0.445 9 I N 5.696 126.245 120.570 -0.035 0.000 2.328 9 I HA 0.324 4.496 4.170 0.003 0.000 0.287 9 I C -0.850 175.244 176.117 -0.039 0.000 1.012 9 I CA -0.469 60.805 61.300 -0.043 0.000 1.195 9 I CB 1.406 39.390 38.000 -0.028 0.000 1.350 9 I HN 0.364 nan 8.210 nan 0.000 0.464 10 L N 6.609 127.791 121.223 -0.068 0.000 2.257 10 L HA 0.513 4.854 4.340 0.003 0.000 0.290 10 L C 0.393 177.245 176.870 -0.030 0.000 1.044 10 L CA 0.089 54.898 54.840 -0.051 0.000 0.810 10 L CB 1.410 43.395 42.059 -0.124 0.000 1.193 10 L HN 0.619 nan 8.230 nan 0.000 0.425 11 A N 1.822 124.662 122.820 0.032 0.000 2.274 11 A HA 0.568 4.890 4.320 0.003 0.000 0.309 11 A C 0.795 178.446 177.584 0.111 0.000 1.226 11 A CA 0.171 52.237 52.037 0.049 0.000 0.853 11 A CB 0.428 19.452 19.000 0.040 0.000 1.146 11 A HN 0.834 nan 8.150 nan 0.000 0.518 12 T N -0.601 114.014 114.554 0.101 0.000 2.959 12 T HA 0.550 4.901 4.350 0.003 0.000 0.254 12 T C 0.889 175.612 174.700 0.039 0.000 1.003 12 T CA 0.947 63.134 62.100 0.144 0.000 0.950 12 T CB 0.055 69.023 68.868 0.166 0.000 1.090 12 T HN 2.267 nan 8.240 nan 0.000 0.503 13 G N -0.344 108.463 108.800 0.011 0.000 2.302 13 G HA2 0.490 4.452 3.960 0.003 0.000 0.264 13 G HA3 0.490 4.452 3.960 0.003 0.000 0.264 13 G C -0.098 174.795 174.900 -0.012 0.000 1.335 13 G CA -0.072 45.017 45.100 -0.018 0.000 0.982 13 G HN 1.712 nan 8.290 nan 0.000 0.473 14 G N -2.547 106.241 108.800 -0.020 0.000 2.675 14 G HA2 0.336 4.298 3.960 0.003 0.000 0.686 14 G HA3 0.336 4.298 3.960 0.003 0.000 0.686 14 G C 0.662 175.575 174.900 0.021 0.000 1.215 14 G CA 0.861 45.968 45.100 0.012 0.000 0.777 14 G HN 2.056 nan 8.290 nan 0.000 0.638 15 T N 0.468 115.040 114.554 0.030 0.000 3.007 15 T HA -0.009 4.343 4.350 0.003 0.000 0.270 15 T C 2.453 177.170 174.700 0.028 0.000 1.107 15 T CA 1.860 63.976 62.100 0.026 0.000 1.118 15 T CB -0.360 68.526 68.868 0.030 0.000 0.889 15 T HN 0.739 nan 8.240 nan 0.000 0.506 16 I N 0.317 120.909 120.570 0.037 0.000 2.226 16 I HA 0.085 4.257 4.170 0.003 0.000 0.245 16 I C 1.002 177.133 176.117 0.024 0.000 1.100 16 I CA 0.880 62.200 61.300 0.033 0.000 1.374 16 I CB -0.233 37.791 38.000 0.041 0.000 1.057 16 I HN 0.300 nan 8.210 nan 0.000 0.413 34 L N 1.297 122.522 121.223 0.002 0.000 2.379 34 L HA 0.634 4.976 4.340 0.003 0.000 0.269 34 L C 1.262 178.134 176.870 0.003 0.000 1.084 34 L CA 0.080 54.921 54.840 0.002 0.000 0.802 34 L CB 0.852 42.912 42.059 0.003 0.000 1.175 34 L HN 0.414 nan 8.230 nan 0.000 0.448 35 G N 0.460 109.261 108.800 0.001 0.000 2.257 35 G HA2 0.094 4.055 3.960 0.003 0.000 0.235 35 G HA3 0.094 4.055 3.960 0.003 0.000 0.235 35 G C 0.997 175.900 174.900 0.005 0.000 1.225 35 G CA -0.031 45.070 45.100 0.002 0.000 0.878 35 G HN 0.600 nan 8.290 nan 0.000 0.505 36 V N 1.552 121.471 119.914 0.007 0.000 2.720 36 V HA -0.121 4.001 4.120 0.003 0.000 0.256 36 V C 2.020 178.116 176.094 0.004 0.000 1.082 36 V CA 2.590 64.894 62.300 0.008 0.000 1.101 36 V CB -0.337 31.493 31.823 0.012 0.000 0.693 36 V HN 0.773 nan 8.190 nan 0.000 0.479 37 D N -0.546 119.856 120.400 0.003 0.000 2.123 37 D HA -0.112 4.529 4.640 0.003 0.000 0.200 37 D C 2.143 178.444 176.300 0.001 0.000 0.976 37 D CA 1.827 55.828 54.000 0.002 0.000 0.831 37 D CB -0.396 40.405 40.800 0.001 0.000 0.974 37 D HN 0.443 nan 8.370 nan 0.000 0.469 38 T N 1.880 116.435 114.554 0.002 0.000 2.849 38 T HA -0.092 4.260 4.350 0.003 0.000 0.270 38 T C 2.003 176.704 174.700 0.002 0.000 1.066 38 T CA 0.293 62.394 62.100 0.001 0.000 1.130 38 T CB -0.137 68.732 68.868 0.001 0.000 0.864 38 T HN 0.123 nan 8.240 nan 0.000 0.481 39 L N 0.250 121.474 121.223 0.003 0.000 2.056 39 L HA -0.002 4.340 4.340 0.003 0.000 0.207 39 L C 2.247 179.118 176.870 0.001 0.000 1.078 39 L CA 1.459 56.300 54.840 0.003 0.000 0.749 39 L CB -0.263 41.799 42.059 0.004 0.000 0.901 39 L HN 0.305 nan 8.230 nan 0.000 0.433 40 I N -0.033 120.537 120.570 0.000 0.000 2.252 40 I HA -0.285 3.887 4.170 0.003 0.000 0.245 40 I C 1.968 178.084 176.117 -0.001 0.000 1.102 40 I CA 0.906 62.205 61.300 -0.001 0.000 1.385 40 I CB -0.397 37.601 38.000 -0.002 0.000 1.064 40 I HN 0.336 nan 8.210 nan 0.000 0.414 41 N N 1.168 119.868 118.700 -0.000 0.000 2.381 41 N HA -0.073 4.669 4.740 0.003 0.000 0.182 41 N C 1.798 177.308 175.510 0.000 0.000 1.025 41 N CA 1.301 54.351 53.050 -0.000 0.000 0.888 41 N CB -0.189 38.298 38.487 -0.000 0.000 0.965 41 N HN 0.341 nan 8.380 nan 0.000 0.438 42 A N 0.141 122.961 122.820 0.001 0.000 2.014 42 A HA 0.052 4.374 4.320 0.003 0.000 0.218 42 A C 1.059 178.643 177.584 0.001 0.000 1.163 42 A CA 0.703 52.741 52.037 0.001 0.000 0.652 42 A CB 0.271 19.273 19.000 0.002 0.000 0.808 42 A HN 0.061 nan 8.150 nan 0.000 0.449 43 V N 1.291 121.205 119.914 0.000 0.000 2.361 43 V HA 0.163 4.285 4.120 0.003 0.000 0.252 43 V C -1.739 174.354 176.094 -0.002 0.000 0.986 43 V CA -0.717 61.583 62.300 -0.001 0.000 1.033 43 V CB 0.801 32.623 31.823 -0.001 0.000 1.282 43 V HN 0.323 nan 8.190 nan 0.000 0.514 44 P HA -0.191 nan 4.420 nan 0.000 0.218 44 P C 1.131 178.429 177.300 -0.003 0.000 1.146 44 P CA 1.288 64.387 63.100 -0.002 0.000 0.813 44 P CB 0.648 32.347 31.700 -0.002 0.000 0.778 45 E N 0.235 120.433 120.200 -0.003 0.000 2.219 45 E HA -0.148 4.204 4.350 0.003 0.000 0.198 45 E C 2.059 178.656 176.600 -0.005 0.000 0.998 45 E CA 1.422 57.819 56.400 -0.004 0.000 0.818 45 E CB -1.276 28.421 29.700 -0.004 0.000 0.741 45 E HN 0.289 nan 8.360 nan 0.000 0.477 46 V N -0.651 119.260 119.914 -0.005 0.000 2.568 46 V HA -0.249 3.872 4.120 0.003 0.000 0.253 46 V C 1.609 177.699 176.094 -0.006 0.000 1.072 46 V CA 1.672 63.968 62.300 -0.006 0.000 1.084 46 V CB -0.451 31.367 31.823 -0.007 0.000 0.676 46 V HN 0.109 nan 8.190 nan 0.000 0.469 47 K N 1.414 121.810 120.400 -0.005 0.000 2.515 47 K HA -0.061 4.261 4.320 0.003 0.000 0.196 47 K C 1.893 178.490 176.600 -0.005 0.000 1.038 47 K CA 1.340 57.624 56.287 -0.005 0.000 0.967 47 K CB -0.147 32.351 32.500 -0.004 0.000 0.780 47 K HN 0.813 nan 8.250 nan 0.000 0.483 48 K N -0.021 120.376 120.400 -0.005 0.000 2.358 48 K HA 0.104 4.426 4.320 0.003 0.000 0.197 48 K C 1.298 177.895 176.600 -0.006 0.000 1.025 48 K CA 0.149 56.432 56.287 -0.005 0.000 1.104 48 K CB 0.396 32.893 32.500 -0.005 0.000 0.855 48 K HN 0.026 nan 8.250 nan 0.000 0.531 49 L N 0.437 121.656 121.223 -0.007 0.000 2.470 49 L HA 0.377 4.719 4.340 0.003 0.000 0.219 49 L C 0.666 177.532 176.870 -0.007 0.000 1.071 49 L CA 0.075 54.911 54.840 -0.007 0.000 0.850 49 L CB 0.700 42.754 42.059 -0.009 0.000 1.040 49 L HN 0.319 nan 8.230 nan 0.000 0.475 50 A N -0.930 121.886 122.820 -0.006 0.000 2.544 50 A HA 0.425 4.747 4.320 0.003 0.000 0.291 50 A C -1.438 176.142 177.584 -0.006 0.000 1.055 50 A CA -0.715 51.318 52.037 -0.006 0.000 0.651 50 A CB 0.678 19.674 19.000 -0.007 0.000 1.296 50 A HN -0.008 nan 8.150 nan 0.000 0.431 51 N N 1.313 120.010 118.700 -0.005 0.000 2.439 51 N HA 0.396 5.138 4.740 0.003 0.000 0.243 51 N C -0.124 175.382 175.510 -0.006 0.000 1.088 51 N CA 0.132 53.179 53.050 -0.005 0.000 0.940 51 N CB 1.179 39.663 38.487 -0.004 0.000 1.180 51 N HN 0.869 nan 8.380 nan 0.000 0.505 52 V N 0.039 119.949 119.914 -0.007 0.000 2.617 52 V HA 0.611 4.733 4.120 0.003 0.000 0.298 52 V C -0.040 176.050 176.094 -0.007 0.000 1.048 52 V CA -0.631 61.663 62.300 -0.008 0.000 0.964 52 V CB 1.340 33.158 31.823 -0.009 0.000 1.004 52 V HN 0.304 nan 8.190 nan 0.000 0.466 53 K N 2.973 123.369 120.400 -0.008 0.000 2.471 53 K HA 0.716 5.037 4.320 0.003 0.000 0.252 53 K C 0.005 176.602 176.600 -0.006 0.000 0.938 53 K CA -0.003 56.281 56.287 -0.005 0.000 0.796 53 K CB 2.204 34.701 32.500 -0.004 0.000 1.161 53 K HN 1.150 nan 8.250 nan 0.000 0.425 54 G N 1.301 110.100 108.800 -0.002 0.000 2.412 54 G HA2 0.466 4.428 3.960 0.003 0.000 0.318 54 G HA3 0.466 4.428 3.960 0.003 0.000 0.318 54 G C -1.172 173.733 174.900 0.009 0.000 1.146 54 G CA -0.208 44.893 45.100 0.001 0.000 0.882 54 G HN 0.573 nan 8.290 nan 0.000 0.501 55 E N 0.229 120.439 120.200 0.017 0.000 2.291 55 E HA 0.256 4.608 4.350 0.003 0.000 0.276 55 E C -1.211 175.424 176.600 0.058 0.000 0.896 55 E CA -0.710 55.711 56.400 0.036 0.000 0.774 55 E CB 1.850 31.575 29.700 0.043 0.000 1.227 55 E HN 0.293 nan 8.360 nan 0.000 0.413 56 Q N 4.413 124.246 119.800 0.054 0.000 2.389 56 Q HA 0.189 4.531 4.340 0.003 0.000 0.244 56 Q C -0.461 175.593 176.000 0.091 0.000 1.056 56 Q CA 0.028 55.867 55.803 0.060 0.000 0.908 56 Q CB 0.279 29.029 28.738 0.021 0.000 1.273 56 Q HN 0.686 nan 8.270 nan 0.000 0.471 57 F N 2.074 122.013 119.950 -0.018 0.000 2.219 57 F HA 0.135 4.664 4.527 0.003 0.000 0.294 57 F C 0.477 176.266 175.800 -0.017 0.000 1.086 57 F CA 1.093 59.084 58.000 -0.016 0.000 1.330 57 F CB 0.402 39.392 39.000 -0.016 0.000 1.047 57 F HN 0.554 nan 8.300 nan 0.000 0.495 58 S N -0.904 114.815 115.700 0.031 0.000 2.661 58 S HA 0.380 4.852 4.470 0.003 0.000 0.268 58 S C -1.431 173.170 174.600 0.002 0.000 1.162 58 S CA -0.878 57.281 58.200 -0.067 0.000 0.817 58 S CB 1.397 64.554 63.200 -0.072 0.000 1.141 58 S HN 0.175 nan 8.310 nan 0.000 0.477 59 N N 0.427 119.112 118.700 -0.024 0.000 2.751 59 N HA 0.494 5.236 4.740 0.003 0.000 0.238 59 N C -1.007 174.487 175.510 -0.027 0.000 1.351 59 N CA -0.229 52.811 53.050 -0.017 0.000 0.751 59 N CB 0.557 39.033 38.487 -0.018 0.000 1.342 59 N HN 0.899 nan 8.380 nan 0.000 0.540 60 M N 0.113 119.692 119.600 -0.034 0.000 2.575 60 M HA 0.806 5.288 4.480 0.003 0.000 0.284 60 M C -0.883 175.382 176.300 -0.059 0.000 1.253 60 M CA -1.250 54.025 55.300 -0.041 0.000 0.861 60 M CB 1.635 34.211 32.600 -0.040 0.000 1.733 60 M HN 0.085 nan 8.290 nan 0.000 0.462 61 A N 1.265 124.058 122.820 -0.044 0.000 2.477 61 A HA 0.430 4.752 4.320 0.003 0.000 0.246 61 A C 1.133 178.680 177.584 -0.062 0.000 1.078 61 A CA 0.088 52.100 52.037 -0.042 0.000 0.770 61 A CB 0.094 19.082 19.000 -0.019 0.000 1.011 61 A HN 1.121 nan 8.150 nan 0.000 0.494 62 S N 1.355 117.008 115.700 -0.078 0.000 2.440 62 S HA -0.191 4.281 4.470 0.003 0.000 0.238 62 S C 1.359 175.961 174.600 0.002 0.000 1.010 62 S CA 1.325 59.478 58.200 -0.078 0.000 0.972 62 S CB -0.349 62.855 63.200 0.006 0.000 0.774 62 S HN 0.859 nan 8.310 nan 0.000 0.501 63 E N 1.744 121.948 120.200 0.006 0.000 2.338 63 E HA -0.116 4.236 4.350 0.003 0.000 0.197 63 E C 0.640 177.240 176.600 0.001 0.000 1.007 63 E CA 0.774 57.181 56.400 0.010 0.000 0.849 63 E CB -0.536 29.167 29.700 0.005 0.000 0.774 63 E HN 0.555 nan 8.360 nan 0.000 0.506 64 N N 0.264 118.958 118.700 -0.010 0.000 2.203 64 N HA 0.101 4.843 4.740 0.003 0.000 0.207 64 N C -0.156 175.347 175.510 -0.012 0.000 1.130 64 N CA -0.159 52.884 53.050 -0.012 0.000 0.861 64 N CB 0.232 38.708 38.487 -0.018 0.000 1.005 64 N HN 0.157 nan 8.380 nan 0.000 0.507 65 M N 1.469 121.065 119.600 -0.007 0.000 2.228 65 M HA 0.075 4.556 4.480 0.003 0.000 0.351 65 M C 0.279 176.581 176.300 0.005 0.000 1.233 65 M CA 0.066 55.370 55.300 0.006 0.000 1.129 65 M CB 0.582 33.205 32.600 0.038 0.000 1.604 65 M HN 0.094 nan 8.290 nan 0.000 0.457 66 T N 1.109 115.660 114.554 -0.005 0.000 2.924 66 T HA 0.644 4.995 4.350 0.003 0.000 0.291 66 T C 1.015 175.680 174.700 -0.059 0.000 1.045 66 T CA -0.563 61.524 62.100 -0.021 0.000 1.015 66 T CB 1.399 70.258 68.868 -0.015 0.000 1.103 66 T HN 0.700 nan 8.240 nan 0.000 0.496 67 G N 1.185 109.942 108.800 -0.072 0.000 2.469 67 G HA2 -0.260 3.701 3.960 0.003 0.000 0.219 67 G HA3 -0.260 3.701 3.960 0.003 0.000 0.219 67 G C 1.218 176.035 174.900 -0.139 0.000 1.150 67 G CA 1.194 46.211 45.100 -0.138 0.000 0.763 67 G HN 0.965 nan 8.290 nan 0.000 0.561 68 D N 0.589 120.955 120.400 -0.056 0.000 2.219 68 D HA -0.086 4.555 4.640 0.003 0.000 0.205 68 D C 2.422 178.713 176.300 -0.014 0.000 0.970 68 D CA 1.022 55.007 54.000 -0.026 0.000 0.851 68 D CB -0.581 40.218 40.800 -0.003 0.000 0.943 68 D HN 0.293 nan 8.370 nan 0.000 0.488 69 V N 0.851 120.758 119.914 -0.011 0.000 2.407 69 V HA -0.162 3.960 4.120 0.003 0.000 0.245 69 V C 2.913 179.049 176.094 0.070 0.000 1.041 69 V CA 0.893 63.232 62.300 0.066 0.000 1.040 69 V CB -0.181 31.685 31.823 0.071 0.000 0.671 69 V HN 0.085 nan 8.190 nan 0.000 0.455 70 V N 0.022 119.875 119.914 -0.102 0.000 2.490 70 V HA -0.222 3.899 4.120 0.003 0.000 0.250 70 V C 2.388 178.269 176.094 -0.355 0.000 1.061 70 V CA 1.838 63.978 62.300 -0.266 0.000 1.064 70 V CB -0.560 30.936 31.823 -0.545 0.000 0.670 70 V HN 0.502 nan 8.190 nan 0.000 0.461 71 L N 0.233 121.264 121.223 -0.321 0.000 2.017 71 L HA -0.165 4.177 4.340 0.003 0.000 0.208 71 L C 2.365 179.269 176.870 0.055 0.000 1.073 71 L CA 2.006 56.795 54.840 -0.085 0.000 0.745 71 L CB -0.720 41.340 42.059 0.001 0.000 0.894 71 L HN 0.183 nan 8.230 nan 0.000 0.432 72 K N -1.075 119.379 120.400 0.091 0.000 2.097 72 K HA -0.169 4.153 4.320 0.003 0.000 0.206 72 K C 2.033 178.727 176.600 0.157 0.000 1.049 72 K CA 1.463 57.864 56.287 0.190 0.000 0.933 72 K CB -0.335 32.348 32.500 0.305 0.000 0.717 72 K HN 0.257 nan 8.250 nan 0.000 0.442 73 L N 0.757 121.980 121.223 0.001 0.000 2.046 73 L HA -0.157 4.185 4.340 0.003 0.000 0.208 73 L C 2.306 179.069 176.870 -0.178 0.000 1.077 73 L CA 1.697 56.279 54.840 -0.430 0.000 0.747 73 L CB -0.730 41.053 42.059 -0.461 0.000 0.896 73 L HN 0.016 nan 8.230 nan 0.000 0.432 74 S N -1.092 114.605 115.700 -0.005 0.000 2.356 74 S HA -0.254 4.218 4.470 0.003 0.000 0.223 74 S C 1.939 176.569 174.600 0.050 0.000 1.032 74 S CA 1.649 59.901 58.200 0.087 0.000 1.005 74 S CB -0.234 63.128 63.200 0.270 0.000 0.867 74 S HN 0.683 nan 8.310 nan 0.000 0.449 75 Q N -0.005 119.834 119.800 0.065 0.000 2.096 75 Q HA -0.147 4.195 4.340 0.003 0.000 0.204 75 Q C 2.427 178.447 176.000 0.034 0.000 0.982 75 Q CA 1.591 57.428 55.803 0.057 0.000 0.850 75 Q CB -0.253 28.530 28.738 0.075 0.000 0.901 75 Q HN 0.320 nan 8.270 nan 0.000 0.422 76 R N 0.755 121.267 120.500 0.020 0.000 2.092 76 R HA -0.089 4.253 4.340 0.003 0.000 0.231 76 R C 1.924 178.206 176.300 -0.031 0.000 1.119 76 R CA 1.174 57.279 56.100 0.009 0.000 0.970 76 R CB -0.632 29.677 30.300 0.014 0.000 0.864 76 R HN 0.107 nan 8.270 nan 0.000 0.440 77 V N 1.437 121.311 119.914 -0.066 0.000 2.427 77 V HA -0.191 3.931 4.120 0.003 0.000 0.248 77 V C 1.912 177.991 176.094 -0.025 0.000 1.051 77 V CA 1.898 64.160 62.300 -0.063 0.000 1.048 77 V CB -0.618 31.158 31.823 -0.079 0.000 0.666 77 V HN 0.398 nan 8.190 nan 0.000 0.456 78 N N -0.082 118.614 118.700 -0.006 0.000 2.223 78 N HA -0.186 4.556 4.740 0.003 0.000 0.185 78 N C 1.925 177.437 175.510 0.003 0.000 1.016 78 N CA 1.386 54.438 53.050 0.003 0.000 0.863 78 N CB -0.031 38.465 38.487 0.013 0.000 0.983 78 N HN 0.631 nan 8.380 nan 0.000 0.429 79 E N 0.084 120.287 120.200 0.005 0.000 2.046 79 E HA -0.106 4.246 4.350 0.003 0.000 0.190 79 E C 1.685 178.286 176.600 0.002 0.000 0.982 79 E CA 0.477 56.882 56.400 0.008 0.000 0.800 79 E CB 0.164 29.874 29.700 0.017 0.000 0.756 79 E HN 0.044 nan 8.360 nan 0.000 0.449 80 L N 0.842 122.062 121.223 -0.005 0.000 2.017 80 L HA -0.142 4.199 4.340 0.003 0.000 0.208 80 L C 2.294 179.158 176.870 -0.010 0.000 1.073 80 L CA 1.473 56.307 54.840 -0.010 0.000 0.745 80 L CB -0.920 41.126 42.059 -0.022 0.000 0.894 80 L HN 0.276 nan 8.230 nan 0.000 0.432 81 L N -0.925 120.291 121.223 -0.012 0.000 2.456 81 L HA -0.106 4.235 4.340 0.003 0.000 0.224 81 L C 2.314 179.181 176.870 -0.004 0.000 1.148 81 L CA 0.635 55.470 54.840 -0.009 0.000 0.825 81 L CB -0.661 41.393 42.059 -0.008 0.000 0.937 81 L HN 0.228 nan 8.230 nan 0.000 0.450 82 A N -0.049 122.769 122.820 -0.002 0.000 2.119 82 A HA -0.005 4.317 4.320 0.003 0.000 0.216 82 A C 1.185 178.768 177.584 -0.001 0.000 1.152 82 A CA 0.182 52.218 52.037 -0.001 0.000 0.708 82 A CB -0.173 18.828 19.000 0.001 0.000 0.805 82 A HN 0.279 nan 8.150 nan 0.000 0.460 83 R N 0.452 120.951 120.500 -0.001 0.000 2.539 83 R HA 0.220 4.561 4.340 0.003 0.000 0.275 83 R C -0.276 176.023 176.300 -0.002 0.000 1.077 83 R CA -0.307 55.792 56.100 -0.001 0.000 1.097 83 R CB 0.483 30.782 30.300 -0.001 0.000 1.018 83 R HN 0.178 nan 8.270 nan 0.000 0.483 84 D N 1.363 121.762 120.400 -0.001 0.000 2.277 84 D HA -0.109 4.532 4.640 0.003 0.000 0.208 84 D C 0.565 176.863 176.300 -0.002 0.000 0.962 84 D CA 1.197 55.197 54.000 -0.002 0.000 0.865 84 D CB 0.070 40.869 40.800 -0.001 0.000 0.939 84 D HN 0.572 nan 8.370 nan 0.000 0.510 85 D N -0.267 120.132 120.400 -0.002 0.000 2.325 85 D HA 0.005 4.646 4.640 0.003 0.000 0.225 85 D C 0.065 176.363 176.300 -0.004 0.000 1.096 85 D CA -0.087 53.912 54.000 -0.002 0.000 0.844 85 D CB 0.131 40.930 40.800 -0.002 0.000 0.925 85 D HN -0.109 nan 8.370 nan 0.000 0.513 86 V N 1.134 121.045 119.914 -0.005 0.000 2.444 86 V HA 0.166 4.287 4.120 0.003 0.000 0.294 86 V C 0.128 176.218 176.094 -0.007 0.000 1.022 86 V CA -0.684 61.612 62.300 -0.007 0.000 0.850 86 V CB 2.046 33.863 31.823 -0.010 0.000 0.992 86 V HN -0.039 nan 8.190 nan 0.000 0.426 87 D N 3.241 123.637 120.400 -0.007 0.000 2.366 87 D HA 0.291 4.933 4.640 0.003 0.000 0.205 87 D C 0.796 177.093 176.300 -0.005 0.000 1.022 87 D CA 1.045 55.042 54.000 -0.005 0.000 0.868 87 D CB 1.636 42.435 40.800 -0.003 0.000 0.953 87 D HN 0.739 nan 8.370 nan 0.000 0.514 88 G N -0.384 108.410 108.800 -0.011 0.000 2.466 88 G HA2 0.430 4.391 3.960 0.003 0.000 0.291 88 G HA3 0.430 4.391 3.960 0.003 0.000 0.291 88 G C -1.832 173.050 174.900 -0.030 0.000 1.460 88 G CA -0.501 44.590 45.100 -0.015 0.000 0.791 88 G HN -0.062 nan 8.290 nan 0.000 0.505 89 V N -0.589 119.297 119.914 -0.046 0.000 2.876 89 V HA 0.766 4.888 4.120 0.003 0.000 0.312 89 V C -0.528 175.505 176.094 -0.101 0.000 1.085 89 V CA -0.768 61.485 62.300 -0.077 0.000 0.945 89 V CB 2.045 33.806 31.823 -0.103 0.000 1.017 89 V HN 0.743 nan 8.190 nan 0.000 0.428 90 V N 4.807 124.651 119.914 -0.116 0.000 2.487 90 V HA 0.559 4.681 4.120 0.003 0.000 0.298 90 V C -0.594 175.383 176.094 -0.194 0.000 1.028 90 V CA -0.366 61.855 62.300 -0.131 0.000 0.860 90 V CB 1.865 33.644 31.823 -0.074 0.000 0.991 90 V HN 0.682 nan 8.190 nan 0.000 0.427 91 I N 4.304 124.687 120.570 -0.311 0.000 2.382 91 I HA 0.366 4.537 4.170 0.003 0.000 0.286 91 I C 0.482 176.493 176.117 -0.177 0.000 1.002 91 I CA -0.379 60.697 61.300 -0.373 0.000 1.135 91 I CB 2.207 39.678 38.000 -0.880 0.000 1.288 91 I HN 0.701 nan 8.210 nan 0.000 0.448 92 T N 2.404 116.929 114.554 -0.047 0.000 2.897 92 T HA 0.404 4.756 4.350 0.003 0.000 0.294 92 T C -0.421 174.377 174.700 0.164 0.000 1.004 92 T CA -0.300 61.831 62.100 0.052 0.000 1.106 92 T CB 1.413 70.301 68.868 0.033 0.000 0.949 92 T HN 0.598 nan 8.240 nan 0.000 0.520 93 H N 0.339 119.461 119.070 0.087 0.000 3.014 93 H HA 0.450 5.007 4.556 0.003 0.000 0.337 93 H C 0.062 175.453 175.328 0.105 0.000 1.320 93 H CA -0.316 55.810 56.048 0.129 0.000 1.128 93 H CB 1.647 31.568 29.762 0.265 0.000 1.862 93 H HN 1.032 nan 8.280 nan 0.000 0.536 94 G N 0.042 108.902 108.800 0.099 0.000 2.569 94 G HA2 0.218 4.180 3.960 0.003 0.000 0.249 94 G HA3 0.218 4.180 3.960 0.003 0.000 0.249 94 G C 1.098 176.192 174.900 0.325 0.000 1.216 94 G CA 0.288 45.480 45.100 0.152 0.000 0.845 94 G HN 0.657 nan 8.290 nan 0.000 0.568 95 T N -1.435 113.268 114.554 0.250 0.000 2.942 95 T HA -0.086 4.266 4.350 0.003 0.000 0.265 95 T C 1.523 176.412 174.700 0.315 0.000 1.062 95 T CA 1.506 63.812 62.100 0.344 0.000 1.139 95 T CB -0.136 68.950 68.868 0.364 0.000 0.883 95 T HN 0.343 nan 8.240 nan 0.000 0.468 96 D N 2.511 123.025 120.400 0.191 0.000 2.116 96 D HA -0.087 4.555 4.640 0.003 0.000 0.193 96 D C 2.001 178.378 176.300 0.128 0.000 0.998 96 D CA 2.179 56.253 54.000 0.123 0.000 0.836 96 D CB -0.493 40.352 40.800 0.074 0.000 0.951 96 D HN 0.724 nan 8.370 nan 0.000 0.449 97 T N -2.409 112.249 114.554 0.174 0.000 3.252 97 T HA 0.232 4.584 4.350 0.003 0.000 0.286 97 T C 1.373 176.127 174.700 0.090 0.000 1.013 97 T CA -0.274 61.906 62.100 0.133 0.000 0.914 97 T CB 0.241 69.183 68.868 0.123 0.000 1.131 97 T HN -0.086 nan 8.240 nan 0.000 0.529 98 V N 2.518 122.469 119.914 0.062 0.000 2.490 98 V HA -0.168 3.953 4.120 0.003 0.000 0.250 98 V C 2.590 178.450 176.094 -0.389 0.000 1.061 98 V CA 2.543 64.640 62.300 -0.338 0.000 1.064 98 V CB -0.376 31.327 31.823 -0.199 0.000 0.670 98 V HN 0.818 nan 8.190 nan 0.000 0.461 99 E N -0.817 119.294 120.200 -0.148 0.000 2.204 99 E HA -0.267 4.085 4.350 0.003 0.000 0.194 99 E C 1.830 178.220 176.600 -0.349 0.000 0.989 99 E CA 1.602 57.883 56.400 -0.198 0.000 0.824 99 E CB -0.282 29.401 29.700 -0.028 0.000 0.756 99 E HN 0.748 nan 8.360 nan 0.000 0.477 100 E N 0.983 121.035 120.200 -0.247 0.000 2.051 100 E HA -0.040 4.312 4.350 0.003 0.000 0.189 100 E C 2.211 178.732 176.600 -0.132 0.000 0.979 100 E CA 1.053 57.350 56.400 -0.171 0.000 0.803 100 E CB 0.100 29.755 29.700 -0.075 0.000 0.761 100 E HN 0.123 nan 8.360 nan 0.000 0.451 101 S N 0.738 116.307 115.700 -0.219 0.000 2.368 101 S HA -0.149 4.322 4.470 0.003 0.000 0.225 101 S C 2.083 176.464 174.600 -0.364 0.000 1.030 101 S CA 0.994 59.062 58.200 -0.222 0.000 0.999 101 S CB -0.168 62.883 63.200 -0.247 0.000 0.844 101 S HN 0.361 nan 8.310 nan 0.000 0.459 102 A N 0.237 122.578 122.820 -0.798 0.000 1.930 102 A HA -0.092 4.230 4.320 0.003 0.000 0.217 102 A C 1.969 179.446 177.584 -0.178 0.000 1.175 102 A CA 1.338 52.856 52.037 -0.864 0.000 0.627 102 A CB -0.807 17.615 19.000 -0.964 0.000 0.815 102 A HN 0.558 nan 8.150 nan 0.000 0.443 103 Y N -1.058 119.092 120.300 -0.250 0.000 2.314 103 Y HA -0.089 4.462 4.550 0.003 0.000 0.293 103 Y C 1.829 177.726 175.900 -0.006 0.000 1.129 103 Y CA 0.741 58.775 58.100 -0.110 0.000 1.201 103 Y CB -0.590 37.774 38.460 -0.161 0.000 0.999 103 Y HN 0.353 nan 8.280 nan 0.000 0.541 104 F N -0.394 119.449 119.950 -0.177 0.000 2.102 104 F HA -0.203 4.326 4.527 0.003 0.000 0.298 104 F C 1.833 177.547 175.800 -0.144 0.000 1.105 104 F CA 1.559 59.427 58.000 -0.220 0.000 1.239 104 F CB -0.462 38.461 39.000 -0.129 0.000 0.991 104 F HN 0.015 nan 8.300 nan 0.000 0.474 105 L N -0.417 120.944 121.223 0.231 0.000 2.156 105 L HA -0.179 4.163 4.340 0.003 0.000 0.208 105 L C 2.276 179.203 176.870 0.094 0.000 1.095 105 L CA 1.605 56.560 54.840 0.191 0.000 0.770 105 L CB -1.228 41.012 42.059 0.301 0.000 0.914 105 L HN 0.212 nan 8.230 nan 0.000 0.439 106 H N -0.550 118.508 119.070 -0.019 0.000 2.422 106 H HA -0.134 4.424 4.556 0.003 0.000 0.298 106 H C 1.856 177.149 175.328 -0.058 0.000 1.098 106 H CA 1.736 57.774 56.048 -0.016 0.000 1.315 106 H CB 0.076 29.862 29.762 0.040 0.000 1.382 106 H HN 0.272 nan 8.280 nan 0.000 0.523 107 L N -0.951 120.145 121.223 -0.211 0.000 2.477 107 L HA 0.092 4.434 4.340 0.003 0.000 0.220 107 L C 1.747 178.489 176.870 -0.213 0.000 1.106 107 L CA 1.066 55.729 54.840 -0.295 0.000 0.851 107 L CB 0.227 41.892 42.059 -0.657 0.000 0.994 107 L HN 0.404 nan 8.230 nan 0.000 0.462 108 T N -4.822 109.607 114.554 -0.209 0.000 3.003 108 T HA 0.223 4.575 4.350 0.003 0.000 0.261 108 T C 0.473 175.149 174.700 -0.041 0.000 1.003 108 T CA -0.142 61.876 62.100 -0.137 0.000 0.917 108 T CB 0.130 68.869 68.868 -0.215 0.000 1.084 108 T HN -0.117 nan 8.240 nan 0.000 0.522 109 V N 3.319 123.223 119.914 -0.016 0.000 2.408 109 V HA 0.332 4.454 4.120 0.003 0.000 0.267 109 V C 0.203 176.299 176.094 0.003 0.000 1.047 109 V CA -0.578 61.727 62.300 0.009 0.000 0.937 109 V CB 0.841 32.682 31.823 0.031 0.000 0.999 109 V HN 0.256 nan 8.190 nan 0.000 0.472 110 K N 3.585 123.985 120.400 0.001 0.000 2.765 110 K HA 0.415 4.737 4.320 0.003 0.000 0.246 110 K C -0.078 176.523 176.600 0.001 0.000 1.254 110 K CA 0.138 56.423 56.287 -0.003 0.000 1.219 110 K CB 0.697 33.193 32.500 -0.008 0.000 1.747 110 K HN 0.620 nan 8.250 nan 0.000 0.372 111 S N -0.052 115.654 115.700 0.009 0.000 2.547 111 S HA 0.275 4.747 4.470 0.003 0.000 0.270 111 S C -0.569 174.044 174.600 0.021 0.000 1.150 111 S CA -0.605 57.601 58.200 0.010 0.000 0.850 111 S CB 1.206 64.410 63.200 0.007 0.000 1.118 111 S HN 0.270 nan 8.310 nan 0.000 0.461 112 D N 1.538 121.949 120.400 0.018 0.000 2.339 112 D HA 0.151 4.793 4.640 0.003 0.000 0.217 112 D C -0.082 176.231 176.300 0.020 0.000 1.050 112 D CA 0.319 54.334 54.000 0.026 0.000 0.856 112 D CB 0.360 41.170 40.800 0.017 0.000 0.922 112 D HN 0.408 nan 8.370 nan 0.000 0.518 113 K N 1.696 122.104 120.400 0.014 0.000 2.295 113 K HA 0.213 4.534 4.320 0.003 0.000 0.270 113 K C -2.486 174.122 176.600 0.014 0.000 1.011 113 K CA -1.414 54.879 56.287 0.010 0.000 0.953 113 K CB 0.359 32.861 32.500 0.003 0.000 0.956 113 K HN -0.159 nan 8.250 nan 0.000 0.477 114 P HA 0.012 nan 4.420 nan 0.000 0.267 114 P C -1.086 176.220 177.300 0.011 0.000 1.205 114 P CA -0.134 62.980 63.100 0.022 0.000 0.765 114 P CB 0.598 32.315 31.700 0.029 0.000 0.828 115 V N 5.171 125.099 119.914 0.025 0.000 2.380 115 V HA 0.248 4.369 4.120 0.003 0.000 0.286 115 V C -0.163 175.956 176.094 0.042 0.000 1.015 115 V CA -0.521 61.783 62.300 0.006 0.000 0.834 115 V CB 1.941 33.787 31.823 0.038 0.000 1.009 115 V HN 0.205 nan 8.190 nan 0.000 0.428 116 V N 5.611 125.515 119.914 -0.018 0.000 2.409 116 V HA 0.515 4.637 4.120 0.003 0.000 0.291 116 V C -0.494 175.585 176.094 -0.026 0.000 1.020 116 V CA -0.564 61.753 62.300 0.029 0.000 0.848 116 V CB 1.587 33.420 31.823 0.015 0.000 0.990 116 V HN 0.615 nan 8.190 nan 0.000 0.430 117 F N 3.704 123.618 119.950 -0.059 0.000 2.385 117 F HA 0.686 5.215 4.527 0.003 0.000 0.336 117 F C 0.250 175.995 175.800 -0.091 0.000 1.100 117 F CA -0.168 57.784 58.000 -0.081 0.000 1.116 117 F CB 1.812 40.732 39.000 -0.133 0.000 1.166 117 F HN 0.313 nan 8.300 nan 0.000 0.511 118 V N 2.444 122.417 119.914 0.099 0.000 2.925 118 V HA 0.950 5.072 4.120 0.003 0.000 0.311 118 V C -1.257 174.869 176.094 0.054 0.000 1.104 118 V CA -0.365 61.953 62.300 0.030 0.000 0.954 118 V CB 1.749 33.575 31.823 0.005 0.000 1.022 118 V HN 1.028 nan 8.190 nan 0.000 0.427 119 A N 3.939 126.772 122.820 0.020 0.000 2.529 119 A HA 1.074 5.396 4.320 0.003 0.000 0.296 119 A C -0.954 176.665 177.584 0.058 0.000 1.205 119 A CA -0.248 51.826 52.037 0.062 0.000 0.671 119 A CB 1.561 20.615 19.000 0.090 0.000 1.301 119 A HN 2.323 nan 8.150 nan 0.000 0.450 120 A N -0.474 122.397 122.820 0.086 0.000 2.455 120 A HA 0.617 4.939 4.320 0.003 0.000 0.300 120 A C 0.058 177.702 177.584 0.101 0.000 1.040 120 A CA -0.459 51.627 52.037 0.081 0.000 0.697 120 A CB 1.024 20.056 19.000 0.055 0.000 1.265 120 A HN 0.713 nan 8.150 nan 0.000 0.407 121 M N 0.571 120.232 119.600 0.103 0.000 2.447 121 M HA 0.121 4.602 4.480 0.003 0.000 0.264 121 M C 0.678 177.013 176.300 0.059 0.000 1.095 121 M CA 1.164 56.520 55.300 0.093 0.000 1.125 121 M CB -0.635 32.021 32.600 0.095 0.000 1.389 121 M HN 0.694 nan 8.290 nan 0.000 0.459 122 R N 0.728 121.258 120.500 0.049 0.000 2.589 122 R HA 0.411 4.753 4.340 0.003 0.000 0.293 122 R C -2.303 174.016 176.300 0.031 0.000 0.963 122 R CA -1.696 54.424 56.100 0.034 0.000 0.905 122 R CB 1.109 31.426 30.300 0.028 0.000 1.144 122 R HN -0.023 nan 8.270 nan 0.000 0.459 123 P HA -0.011 nan 4.420 nan 0.000 0.272 123 P C -0.015 177.295 177.300 0.018 0.000 1.230 123 P CA 0.054 63.167 63.100 0.021 0.000 0.788 123 P CB 0.874 32.584 31.700 0.016 0.000 0.949 124 A N 2.424 125.254 122.820 0.016 0.000 2.076 124 A HA -0.150 4.172 4.320 0.003 0.000 0.220 124 A C 1.705 179.295 177.584 0.010 0.000 1.160 124 A CA 2.243 54.288 52.037 0.013 0.000 0.653 124 A CB -1.660 17.347 19.000 0.012 0.000 0.801 124 A HN 0.692 nan 8.150 nan 0.000 0.455 125 T N -3.090 111.470 114.554 0.009 0.000 3.163 125 T HA 0.608 4.959 4.350 0.003 0.000 0.252 125 T C 0.523 175.228 174.700 0.008 0.000 1.056 125 T CA 0.302 62.406 62.100 0.007 0.000 0.947 125 T CB -0.243 68.629 68.868 0.006 0.000 1.016 125 T HN 0.562 nan 8.240 nan 0.000 0.554 126 A N 1.258 124.083 122.820 0.010 0.000 2.302 126 A HA 0.691 5.013 4.320 0.003 0.000 0.285 126 A C 0.206 177.795 177.584 0.009 0.000 1.105 126 A CA -0.896 51.147 52.037 0.009 0.000 0.816 126 A CB 0.208 19.215 19.000 0.012 0.000 1.067 126 A HN 0.566 nan 8.150 nan 0.000 0.489 127 I N 1.346 121.920 120.570 0.007 0.000 2.533 127 I HA 0.066 4.237 4.170 0.003 0.000 0.284 127 I C 0.510 176.632 176.117 0.008 0.000 1.109 127 I CA 0.651 61.955 61.300 0.007 0.000 1.412 127 I CB 0.469 38.472 38.000 0.005 0.000 1.396 127 I HN 0.790 nan 8.210 nan 0.000 0.543 128 S N 3.901 119.606 115.700 0.008 0.000 3.783 128 S HA -0.159 4.313 4.470 0.003 0.000 0.360 128 S C 0.231 174.838 174.600 0.011 0.000 1.006 128 S CA 0.325 58.530 58.200 0.008 0.000 1.115 128 S CB -1.068 62.137 63.200 0.008 0.000 0.893 128 S HN 0.881 nan 8.310 nan 0.000 0.475 129 A N 1.406 124.233 122.820 0.012 0.000 2.477 129 A HA 0.429 4.750 4.320 0.003 0.000 0.246 129 A C 1.262 178.855 177.584 0.016 0.000 1.078 129 A CA 0.213 52.259 52.037 0.015 0.000 0.770 129 A CB 0.282 19.290 19.000 0.014 0.000 1.011 129 A HN 0.577 nan 8.150 nan 0.000 0.494 130 D N 2.638 123.051 120.400 0.022 0.000 2.333 130 D HA -0.028 4.614 4.640 0.003 0.000 0.208 130 D C 1.476 177.788 176.300 0.020 0.000 0.984 130 D CA 0.982 54.995 54.000 0.022 0.000 0.873 130 D CB -0.661 40.158 40.800 0.032 0.000 0.935 130 D HN 0.559 nan 8.370 nan 0.000 0.521 131 G N 2.254 111.067 108.800 0.023 0.000 2.553 131 G HA2 -0.250 3.712 3.960 0.003 0.000 0.218 131 G HA3 -0.250 3.712 3.960 0.003 0.000 0.218 131 G C -0.530 174.377 174.900 0.012 0.000 1.195 131 G CA 1.049 46.161 45.100 0.020 0.000 0.779 131 G HN 0.329 nan 8.290 nan 0.000 0.577 132 P HA -0.176 nan 4.420 nan 0.000 0.215 132 P C 2.043 179.344 177.300 0.001 0.000 1.163 132 P CA 1.674 64.777 63.100 0.005 0.000 0.894 132 P CB -0.125 31.577 31.700 0.004 0.000 0.791 133 M N -0.864 118.736 119.600 0.001 0.000 2.132 133 M HA -0.117 4.365 4.480 0.003 0.000 0.263 133 M C 1.456 177.752 176.300 -0.006 0.000 1.065 133 M CA 1.775 57.073 55.300 -0.003 0.000 1.122 133 M CB -1.092 31.507 32.600 -0.003 0.000 1.365 133 M HN -0.201 nan 8.290 nan 0.000 0.411 134 N N 0.237 118.935 118.700 -0.003 0.000 2.120 134 N HA -0.155 4.587 4.740 0.003 0.000 0.188 134 N C 1.639 177.144 175.510 -0.009 0.000 1.024 134 N CA 1.476 54.522 53.050 -0.007 0.000 0.852 134 N CB -0.751 37.736 38.487 0.000 0.000 1.003 134 N HN 0.351 nan 8.380 nan 0.000 0.424 135 L N 1.047 122.268 121.223 -0.004 0.000 2.056 135 L HA 0.014 4.356 4.340 0.003 0.000 0.207 135 L C 2.024 178.888 176.870 -0.010 0.000 1.078 135 L CA 1.210 56.046 54.840 -0.006 0.000 0.749 135 L CB -0.632 41.426 42.059 -0.002 0.000 0.901 135 L HN 0.107 nan 8.230 nan 0.000 0.433 136 L N -0.720 120.497 121.223 -0.009 0.000 2.046 136 L HA -0.230 4.111 4.340 0.003 0.000 0.208 136 L C 2.525 179.386 176.870 -0.015 0.000 1.077 136 L CA 1.542 56.375 54.840 -0.011 0.000 0.747 136 L CB -0.465 41.588 42.059 -0.009 0.000 0.896 136 L HN 0.369 nan 8.230 nan 0.000 0.432 137 E N -0.258 119.931 120.200 -0.018 0.000 2.106 137 E HA -0.200 4.152 4.350 0.003 0.000 0.192 137 E C 2.276 178.863 176.600 -0.023 0.000 0.984 137 E CA 1.028 57.413 56.400 -0.025 0.000 0.806 137 E CB -0.135 29.547 29.700 -0.031 0.000 0.750 137 E HN 0.506 nan 8.360 nan 0.000 0.458 138 A N 0.920 123.730 122.820 -0.018 0.000 1.902 138 A HA -0.140 4.182 4.320 0.003 0.000 0.217 138 A C 2.471 180.049 177.584 -0.011 0.000 1.181 138 A CA 1.132 53.161 52.037 -0.013 0.000 0.623 138 A CB -0.561 18.431 19.000 -0.015 0.000 0.818 138 A HN 0.116 nan 8.150 nan 0.000 0.443 139 V N -0.101 119.805 119.914 -0.013 0.000 2.427 139 V HA -0.207 3.915 4.120 0.003 0.000 0.248 139 V C 2.600 178.689 176.094 -0.008 0.000 1.051 139 V CA 2.103 64.395 62.300 -0.012 0.000 1.048 139 V CB -0.809 31.006 31.823 -0.013 0.000 0.666 139 V HN 0.649 nan 8.190 nan 0.000 0.456 140 R N -0.069 120.424 120.500 -0.011 0.000 2.075 140 R HA -0.120 4.222 4.340 0.003 0.000 0.232 140 R C 2.202 178.500 176.300 -0.003 0.000 1.126 140 R CA 1.523 57.615 56.100 -0.012 0.000 0.963 140 R CB -0.216 30.070 30.300 -0.023 0.000 0.858 140 R HN 0.396 nan 8.270 nan 0.000 0.435 141 V N 0.911 120.825 119.914 -0.000 0.000 2.307 141 V HA -0.179 3.942 4.120 0.003 0.000 0.245 141 V C 2.432 178.556 176.094 0.050 0.000 1.045 141 V CA 1.882 64.199 62.300 0.029 0.000 1.024 141 V CB -0.635 31.205 31.823 0.029 0.000 0.651 141 V HN 0.524 nan 8.190 nan 0.000 0.449 142 A N 0.275 123.111 122.820 0.027 0.000 2.019 142 A HA -0.039 4.283 4.320 0.003 0.000 0.219 142 A C 2.195 179.789 177.584 0.018 0.000 1.164 142 A CA 1.737 53.786 52.037 0.020 0.000 0.644 142 A CB -0.753 18.246 19.000 -0.001 0.000 0.805 142 A HN 0.569 nan 8.150 nan 0.000 0.449 143 G N -1.445 107.363 108.800 0.014 0.000 3.088 143 G HA2 0.112 4.074 3.960 0.003 0.000 0.217 143 G HA3 0.112 4.074 3.960 0.003 0.000 0.217 143 G C 0.181 175.092 174.900 0.017 0.000 1.159 143 G CA 0.231 45.337 45.100 0.010 0.000 0.760 143 G HN 0.421 nan 8.290 nan 0.000 0.550 144 D N 0.982 121.402 120.400 0.033 0.000 2.264 144 D HA 0.098 4.739 4.640 0.003 0.000 0.250 144 D C 1.437 177.766 176.300 0.048 0.000 1.113 144 D CA -0.459 53.566 54.000 0.043 0.000 0.871 144 D CB 1.358 42.198 40.800 0.067 0.000 1.167 144 D HN 0.061 nan 8.370 nan 0.000 0.447 145 K N 3.369 123.789 120.400 0.032 0.000 2.209 145 K HA -0.203 4.119 4.320 0.003 0.000 0.204 145 K C 1.180 177.792 176.600 0.020 0.000 1.048 145 K CA 1.201 57.501 56.287 0.021 0.000 0.940 145 K CB -0.360 32.148 32.500 0.012 0.000 0.729 145 K HN 0.542 nan 8.250 nan 0.000 0.451 146 Q N 0.863 120.690 119.800 0.045 0.000 2.488 146 Q HA 0.080 4.422 4.340 0.003 0.000 0.211 146 Q C 1.314 177.280 176.000 -0.057 0.000 0.967 146 Q CA 0.795 56.611 55.803 0.022 0.000 0.926 146 Q CB 0.053 28.859 28.738 0.113 0.000 0.992 146 Q HN 0.297 nan 8.270 nan 0.000 0.506 147 S N 0.324 116.044 115.700 0.033 0.000 2.562 147 S HA 0.056 4.527 4.470 0.003 0.000 0.221 147 S C 0.494 175.075 174.600 -0.032 0.000 0.975 147 S CA 0.010 58.219 58.200 0.016 0.000 0.918 147 S CB 0.126 63.409 63.200 0.138 0.000 0.772 147 S HN 0.275 nan 8.310 nan 0.000 0.531 148 R N 0.749 121.232 120.500 -0.028 0.000 2.643 148 R HA 0.337 4.678 4.340 0.003 0.000 0.270 148 R C 1.255 177.542 176.300 -0.022 0.000 1.061 148 R CA 0.632 56.722 56.100 -0.015 0.000 1.107 148 R CB 0.014 30.309 30.300 -0.008 0.000 0.999 148 R HN 0.279 nan 8.270 nan 0.000 0.460 149 G N 1.904 110.713 108.800 0.015 0.000 2.225 149 G HA2 -0.341 3.621 3.960 0.003 0.000 0.267 149 G HA3 -0.341 3.621 3.960 0.003 0.000 0.267 149 G C 0.575 175.528 174.900 0.088 0.000 1.024 149 G CA 0.487 45.624 45.100 0.061 0.000 0.784 149 G HN 0.675 nan 8.290 nan 0.000 0.507 150 R N -0.287 120.218 120.500 0.009 0.000 2.397 150 R HA 0.460 4.801 4.340 0.003 0.000 0.241 150 R C 1.461 177.647 176.300 -0.190 0.000 0.914 150 R CA 0.515 56.589 56.100 -0.044 0.000 1.071 150 R CB 0.523 30.765 30.300 -0.098 0.000 1.116 150 R HN 1.458 nan 8.270 nan 0.000 0.524 151 G N 0.633 109.265 108.800 -0.281 0.000 2.757 151 G HA2 -0.235 3.727 3.960 0.003 0.000 0.638 151 G HA3 -0.235 3.727 3.960 0.003 0.000 0.638 151 G C -0.489 174.409 174.900 -0.003 0.000 1.344 151 G CA -0.859 43.988 45.100 -0.420 0.000 0.855 151 G HN -0.011 nan 8.290 nan 0.000 0.537 152 V N 1.266 121.319 119.914 0.232 0.000 2.637 152 V HA 0.493 4.615 4.120 0.003 0.000 0.296 152 V C 1.101 177.256 176.094 0.101 0.000 1.046 152 V CA 0.736 63.157 62.300 0.201 0.000 1.066 152 V CB 0.956 32.948 31.823 0.282 0.000 0.968 152 V HN 0.674 nan 8.190 nan 0.000 0.483 153 M N 4.495 124.163 119.600 0.114 0.000 2.664 153 M HA 0.642 5.124 4.480 0.003 0.000 0.314 153 M C -1.129 175.224 176.300 0.087 0.000 1.200 153 M CA -0.839 54.509 55.300 0.080 0.000 0.916 153 M CB 2.387 35.046 32.600 0.098 0.000 1.717 153 M HN 0.282 nan 8.290 nan 0.000 0.470 154 V N 2.112 122.042 119.914 0.026 0.000 2.444 154 V HA 0.482 4.603 4.120 0.003 0.000 0.294 154 V C -0.812 175.253 176.094 -0.049 0.000 1.022 154 V CA -0.745 61.532 62.300 -0.038 0.000 0.850 154 V CB 1.917 33.635 31.823 -0.174 0.000 0.992 154 V HN 0.613 nan 8.190 nan 0.000 0.426 155 V N 6.729 126.613 119.914 -0.049 0.000 2.417 155 V HA 0.672 4.793 4.120 0.003 0.000 0.291 155 V C -0.329 175.716 176.094 -0.081 0.000 1.024 155 V CA -0.470 61.798 62.300 -0.054 0.000 0.861 155 V CB 1.618 33.425 31.823 -0.026 0.000 0.985 155 V HN 0.775 nan 8.190 nan 0.000 0.436 156 I N 4.066 124.587 120.570 -0.081 0.000 2.746 156 I HA 0.362 4.533 4.170 0.003 0.000 0.290 156 I C -0.215 175.882 176.117 -0.034 0.000 1.600 156 I CA -0.311 60.959 61.300 -0.051 0.000 1.019 156 I CB 1.808 39.770 38.000 -0.065 0.000 1.426 156 I HN 0.695 nan 8.210 nan 0.000 0.460 157 N N 4.917 123.607 118.700 -0.015 0.000 2.740 157 N HA -0.192 4.549 4.740 0.003 0.000 0.248 157 N C -0.011 175.453 175.510 -0.076 0.000 1.062 157 N CA 1.616 54.654 53.050 -0.022 0.000 0.704 157 N CB -0.759 37.738 38.487 0.017 0.000 0.968 157 N HN 0.875 nan 8.380 nan 0.000 0.547 158 D N -3.313 117.039 120.400 -0.079 0.000 2.978 158 D HA -0.230 4.411 4.640 0.003 0.000 0.205 158 D C -0.313 175.884 176.300 -0.171 0.000 1.093 158 D CA 1.322 55.262 54.000 -0.100 0.000 1.006 158 D CB -0.554 40.197 40.800 -0.082 0.000 1.116 158 D HN 0.544 nan 8.370 nan 0.000 0.419 159 R N 0.213 120.566 120.500 -0.244 0.000 2.668 159 R HA 0.728 5.069 4.340 0.003 0.000 0.279 159 R C 0.446 176.617 176.300 -0.216 0.000 0.976 159 R CA -0.700 55.151 56.100 -0.416 0.000 0.978 159 R CB 1.178 30.905 30.300 -0.955 0.000 1.133 159 R HN 0.096 nan 8.270 nan 0.000 0.484 160 I N 0.789 121.283 120.570 -0.126 0.000 2.382 160 I HA 0.406 4.578 4.170 0.003 0.000 0.286 160 I C 0.414 176.643 176.117 0.186 0.000 1.002 160 I CA -0.577 60.739 61.300 0.027 0.000 1.135 160 I CB 2.132 40.153 38.000 0.035 0.000 1.288 160 I HN 0.580 nan 8.210 nan 0.000 0.448 161 G N 3.117 112.028 108.800 0.186 0.000 2.448 161 G HA2 0.448 4.409 3.960 0.003 0.000 0.324 161 G HA3 0.448 4.409 3.960 0.003 0.000 0.324 161 G C -0.901 174.065 174.900 0.111 0.000 1.203 161 G CA -0.451 44.791 45.100 0.238 0.000 0.954 161 G HN 0.464 nan 8.290 nan 0.000 0.480 162 S N 0.233 115.982 115.700 0.083 0.000 2.548 162 S HA 0.416 4.888 4.470 0.003 0.000 0.277 162 S C 1.720 176.220 174.600 -0.168 0.000 1.315 162 S CA 0.241 58.400 58.200 -0.068 0.000 1.050 162 S CB 1.014 64.133 63.200 -0.136 0.000 0.918 162 S HN 1.176 nan 8.310 nan 0.000 0.497 163 A N 4.692 127.341 122.820 -0.285 0.000 2.024 163 A HA -0.102 4.220 4.320 0.003 0.000 0.220 163 A C 2.060 179.478 177.584 -0.277 0.000 1.164 163 A CA 1.829 53.709 52.037 -0.262 0.000 0.643 163 A CB -0.545 18.290 19.000 -0.275 0.000 0.806 163 A HN 0.864 nan 8.150 nan 0.000 0.451 164 R N -1.801 118.358 120.500 -0.568 0.000 2.153 164 R HA -0.047 4.295 4.340 0.003 0.000 0.218 164 R C 1.169 177.102 176.300 -0.611 0.000 1.072 164 R CA 1.649 57.355 56.100 -0.657 0.000 0.990 164 R CB -0.461 29.437 30.300 -0.671 0.000 0.889 164 R HN 0.538 nan 8.270 nan 0.000 0.452 165 Y N -1.236 118.905 120.300 -0.265 0.000 2.558 165 Y HA 0.336 4.887 4.550 0.003 0.000 0.273 165 Y C 0.549 176.340 175.900 -0.181 0.000 1.100 165 Y CA -1.412 56.540 58.100 -0.247 0.000 1.276 165 Y CB -0.274 38.096 38.460 -0.149 0.000 1.196 165 Y HN -0.083 nan 8.280 nan 0.000 0.527 166 I N 0.599 121.217 120.570 0.081 0.000 2.754 166 I HA 0.238 4.410 4.170 0.003 0.000 0.285 166 I C 0.478 176.722 176.117 0.213 0.000 1.166 166 I CA 0.774 62.164 61.300 0.150 0.000 1.417 166 I CB 0.686 38.792 38.000 0.178 0.000 1.382 166 I HN 0.116 nan 8.210 nan 0.000 0.588 167 T N 5.971 120.673 114.554 0.247 0.000 2.885 167 T HA 0.269 4.621 4.350 0.003 0.000 0.322 167 T C -1.080 173.628 174.700 0.014 0.000 1.387 167 T CA -0.972 61.250 62.100 0.203 0.000 1.041 167 T CB 0.752 69.687 68.868 0.110 0.000 1.287 167 T HN 0.630 nan 8.240 nan 0.000 0.491 168 K N 2.386 122.661 120.400 -0.208 0.000 2.338 168 K HA 0.303 4.625 4.320 0.003 0.000 0.290 168 K C 1.357 177.779 176.600 -0.297 0.000 1.069 168 K CA 0.259 56.156 56.287 -0.650 0.000 0.941 168 K CB 0.335 32.480 32.500 -0.591 0.000 1.023 168 K HN 0.738 nan 8.250 nan 0.000 0.477 169 T N 0.549 114.950 114.554 -0.256 0.000 3.065 169 T HA 0.053 4.405 4.350 0.003 0.000 0.252 169 T C 0.495 175.128 174.700 -0.112 0.000 1.099 169 T CA -0.124 61.898 62.100 -0.131 0.000 1.063 169 T CB 0.065 68.883 68.868 -0.083 0.000 0.948 169 T HN 0.426 nan 8.240 nan 0.000 0.506 170 N N -0.123 118.490 118.700 -0.144 0.000 2.225 170 N HA 0.566 5.308 4.740 0.003 0.000 0.298 170 N C 0.881 176.328 175.510 -0.105 0.000 1.076 170 N CA 0.086 53.077 53.050 -0.097 0.000 0.792 170 N CB 2.203 40.647 38.487 -0.071 0.000 1.498 170 N HN 0.093 nan 8.380 nan 0.000 0.474 171 A N 1.857 124.635 122.820 -0.070 0.000 1.969 171 A HA -0.024 4.297 4.320 0.003 0.000 0.218 171 A C 1.147 178.705 177.584 -0.044 0.000 1.169 171 A CA 1.652 53.655 52.037 -0.058 0.000 0.635 171 A CB -0.005 18.970 19.000 -0.042 0.000 0.810 171 A HN 0.616 nan 8.150 nan 0.000 0.445 172 S N -1.439 114.240 115.700 -0.035 0.000 2.787 172 S HA 0.131 4.603 4.470 0.003 0.000 0.255 172 S C 0.456 175.051 174.600 -0.008 0.000 1.051 172 S CA 0.197 58.387 58.200 -0.018 0.000 1.124 172 S CB 0.302 63.495 63.200 -0.012 0.000 1.104 172 S HN 0.742 nan 8.310 nan 0.000 0.623 173 T N -0.056 114.489 114.554 -0.014 0.000 2.918 173 T HA 0.599 4.950 4.350 0.003 0.000 0.283 173 T C 1.183 175.895 174.700 0.020 0.000 1.001 173 T CA -0.757 61.344 62.100 0.001 0.000 1.041 173 T CB 0.807 69.674 68.868 -0.002 0.000 1.028 173 T HN 0.013 nan 8.240 nan 0.000 0.511 174 L N 0.632 121.876 121.223 0.034 0.000 2.141 174 L HA 0.017 4.359 4.340 0.003 0.000 0.209 174 L C 1.924 178.843 176.870 0.081 0.000 1.094 174 L CA 1.199 56.074 54.840 0.059 0.000 0.763 174 L CB -0.351 41.735 42.059 0.045 0.000 0.908 174 L HN 0.822 nan 8.230 nan 0.000 0.437 175 D N -1.933 118.504 120.400 0.061 0.000 2.460 175 D HA -0.078 4.564 4.640 0.003 0.000 0.229 175 D C 1.572 177.919 176.300 0.078 0.000 1.170 175 D CA 0.247 54.296 54.000 0.081 0.000 0.827 175 D CB 0.189 41.026 40.800 0.062 0.000 0.973 175 D HN 0.017 nan 8.370 nan 0.000 0.496 176 T N -0.307 114.267 114.554 0.032 0.000 2.746 176 T HA -0.116 4.236 4.350 0.003 0.000 0.267 176 T C 0.356 174.970 174.700 -0.144 0.000 1.039 176 T CA 0.581 62.623 62.100 -0.097 0.000 1.142 176 T CB -0.421 68.311 68.868 -0.225 0.000 0.866 176 T HN 0.079 nan 8.240 nan 0.000 0.444 177 F N 2.826 122.826 119.950 0.083 0.000 2.502 177 F HA 0.454 4.983 4.527 0.003 0.000 0.371 177 F C 0.985 176.895 175.800 0.184 0.000 1.083 177 F CA -0.107 57.960 58.000 0.112 0.000 1.174 177 F CB 0.358 39.426 39.000 0.113 0.000 1.096 177 F HN 0.018 nan 8.300 nan 0.000 0.545 178 R N 1.773 122.405 120.500 0.221 0.000 2.764 178 R HA 0.824 5.165 4.340 0.003 0.000 0.270 178 R C -1.382 174.889 176.300 -0.048 0.000 1.014 178 R CA -1.347 54.800 56.100 0.078 0.000 0.904 178 R CB 1.966 32.283 30.300 0.029 0.000 1.236 178 R HN 0.481 nan 8.270 nan 0.000 0.466 179 A N 1.528 124.209 122.820 -0.231 0.000 2.943 179 A HA 0.269 4.590 4.320 0.003 0.000 0.327 179 A C -0.012 177.429 177.584 -0.238 0.000 1.141 179 A CA -0.726 51.195 52.037 -0.194 0.000 0.773 179 A CB 0.120 19.012 19.000 -0.180 0.000 1.143 179 A HN 0.763 nan 8.150 nan 0.000 0.463 180 N N 1.036 119.637 118.700 -0.166 0.000 2.037 180 N HA -0.194 4.548 4.740 0.003 0.000 0.196 180 N C 1.041 176.459 175.510 -0.153 0.000 1.034 180 N CA 1.896 54.861 53.050 -0.142 0.000 0.861 180 N CB 0.197 38.626 38.487 -0.096 0.000 1.039 180 N HN 0.721 nan 8.380 nan 0.000 0.427 181 E N 0.427 120.525 120.200 -0.170 0.000 2.318 181 E HA -0.031 4.321 4.350 0.003 0.000 0.193 181 E C 1.032 177.494 176.600 -0.231 0.000 0.998 181 E CA 0.531 56.826 56.400 -0.174 0.000 0.859 181 E CB 0.131 29.733 29.700 -0.163 0.000 0.812 181 E HN 0.469 nan 8.360 nan 0.000 0.492 182 E N -0.098 119.912 120.200 -0.318 0.000 2.460 182 E HA 0.232 4.583 4.350 0.003 0.000 0.200 182 E C 0.830 177.283 176.600 -0.246 0.000 1.011 182 E CA 0.471 56.633 56.400 -0.397 0.000 0.912 182 E CB 0.638 29.819 29.700 -0.864 0.000 0.953 182 E HN 0.208 nan 8.360 nan 0.000 0.494 183 G N 0.252 108.896 108.800 -0.260 0.000 2.752 183 G HA2 -0.289 3.673 3.960 0.003 0.000 0.234 183 G HA3 -0.289 3.673 3.960 0.003 0.000 0.234 183 G C -0.867 173.872 174.900 -0.269 0.000 1.367 183 G CA -0.473 44.462 45.100 -0.274 0.000 0.879 183 G HN 0.107 nan 8.290 nan 0.000 0.563 184 Y N -0.648 119.687 120.300 0.057 0.000 2.376 184 Y HA 0.581 5.133 4.550 0.003 0.000 0.325 184 Y C 1.795 177.760 175.900 0.110 0.000 1.199 184 Y CA -0.721 57.429 58.100 0.082 0.000 1.206 184 Y CB 1.194 39.691 38.460 0.061 0.000 1.229 184 Y HN 0.405 nan 8.280 nan 0.000 0.480 185 L N 1.147 122.561 121.223 0.318 0.000 2.156 185 L HA 0.131 4.473 4.340 0.003 0.000 0.208 185 L C 1.028 178.093 176.870 0.325 0.000 1.095 185 L CA 1.152 56.171 54.840 0.298 0.000 0.770 185 L CB -0.328 41.916 42.059 0.308 0.000 0.914 185 L HN 0.862 nan 8.230 nan 0.000 0.439 186 G N -1.165 107.767 108.800 0.220 0.000 2.441 186 G HA2 0.471 4.432 3.960 0.003 0.000 0.294 186 G HA3 0.471 4.432 3.960 0.003 0.000 0.294 186 G C -1.769 173.114 174.900 -0.029 0.000 1.393 186 G CA 0.081 45.218 45.100 0.062 0.000 0.796 186 G HN -0.124 nan 8.290 nan 0.000 0.494 187 V N -2.531 117.348 119.914 -0.059 0.000 3.078 187 V HA 0.867 4.988 4.120 0.003 0.000 0.311 187 V C -0.797 175.284 176.094 -0.021 0.000 1.138 187 V CA -1.254 61.000 62.300 -0.077 0.000 1.007 187 V CB 1.913 33.693 31.823 -0.072 0.000 1.045 187 V HN 0.849 nan 8.190 nan 0.000 0.432 188 I N 3.821 124.370 120.570 -0.034 0.000 2.420 188 I HA 0.574 4.745 4.170 0.003 0.000 0.282 188 I C -1.083 175.057 176.117 0.039 0.000 1.019 188 I CA -0.359 60.942 61.300 0.002 0.000 1.130 188 I CB 1.516 39.485 38.000 -0.051 0.000 1.262 188 I HN 0.392 nan 8.210 nan 0.000 0.454 189 I N 4.376 125.029 120.570 0.138 0.000 2.582 189 I HA 0.372 4.544 4.170 0.003 0.000 0.292 189 I C 0.968 177.165 176.117 0.134 0.000 1.066 189 I CA -0.553 60.809 61.300 0.104 0.000 1.053 189 I CB 1.542 39.574 38.000 0.054 0.000 1.241 189 I HN 0.825 nan 8.210 nan 0.000 0.421 190 G N 5.505 114.344 108.800 0.065 0.000 2.323 190 G HA2 -0.330 3.632 3.960 0.003 0.000 0.292 190 G HA3 -0.330 3.632 3.960 0.003 0.000 0.292 190 G C 0.637 175.559 174.900 0.036 0.000 1.040 190 G CA 0.744 45.876 45.100 0.053 0.000 0.942 190 G HN 0.922 nan 8.290 nan 0.000 0.506 191 N N -2.009 116.701 118.700 0.017 0.000 2.708 191 N HA -0.232 4.509 4.740 0.003 0.000 0.251 191 N C 0.547 176.036 175.510 -0.036 0.000 1.123 191 N CA 1.634 54.679 53.050 -0.009 0.000 0.739 191 N CB -0.264 38.217 38.487 -0.010 0.000 1.113 191 N HN 0.956 nan 8.380 nan 0.000 0.561 192 R N 0.849 121.324 120.500 -0.042 0.000 2.686 192 R HA 0.569 4.911 4.340 0.003 0.000 0.286 192 R C -0.736 175.414 176.300 -0.249 0.000 0.969 192 R CA -0.556 55.440 56.100 -0.174 0.000 0.898 192 R CB 1.210 31.358 30.300 -0.253 0.000 1.183 192 R HN 0.044 nan 8.270 nan 0.000 0.456 193 I N 4.247 124.619 120.570 -0.329 0.000 2.342 193 I HA 0.213 4.385 4.170 0.003 0.000 0.291 193 I C -0.907 174.931 176.117 -0.464 0.000 1.010 193 I CA -0.551 60.550 61.300 -0.330 0.000 1.308 193 I CB 0.964 38.781 38.000 -0.305 0.000 1.400 193 I HN 0.584 nan 8.210 nan 0.000 0.488 194 Y N 5.915 126.089 120.300 -0.210 0.000 2.575 194 Y HA 0.359 4.911 4.550 0.003 0.000 0.326 194 Y C -0.524 175.292 175.900 -0.139 0.000 0.979 194 Y CA -0.677 57.354 58.100 -0.114 0.000 1.286 194 Y CB 0.523 38.946 38.460 -0.062 0.000 1.093 194 Y HN 0.358 nan 8.280 nan 0.000 0.501 195 Y N 2.424 122.798 120.300 0.123 0.000 2.335 195 Y HA 0.121 4.672 4.550 0.003 0.000 0.331 195 Y C 1.128 177.094 175.900 0.110 0.000 1.094 195 Y CA -0.002 58.158 58.100 0.101 0.000 1.253 195 Y CB 1.157 39.656 38.460 0.064 0.000 1.203 195 Y HN 0.640 nan 8.280 nan 0.000 0.508 196 Q N 1.173 121.149 119.800 0.293 0.000 2.511 196 Q HA 0.203 4.545 4.340 0.003 0.000 0.236 196 Q C -0.205 175.895 176.000 0.167 0.000 0.893 196 Q CA 0.272 56.192 55.803 0.196 0.000 0.947 196 Q CB 0.729 29.564 28.738 0.161 0.000 1.110 196 Q HN 0.573 nan 8.270 nan 0.000 0.591 197 N N 0.284 119.097 118.700 0.188 0.000 2.509 197 N HA 0.463 5.205 4.740 0.003 0.000 0.280 197 N C -1.236 174.352 175.510 0.130 0.000 1.306 197 N CA -0.517 52.619 53.050 0.143 0.000 0.782 197 N CB 1.964 40.535 38.487 0.140 0.000 1.493 197 N HN -0.078 nan 8.380 nan 0.000 0.498 198 R N 0.888 121.450 120.500 0.104 0.000 2.538 198 R HA 0.442 4.784 4.340 0.003 0.000 0.292 198 R C -0.098 176.279 176.300 0.127 0.000 1.008 198 R CA -0.691 55.461 56.100 0.087 0.000 0.896 198 R CB 1.938 32.270 30.300 0.053 0.000 1.187 198 R HN 0.621 nan 8.270 nan 0.000 0.440 199 I N -0.886 119.776 120.570 0.152 0.000 2.754 199 I HA 0.150 4.322 4.170 0.003 0.000 0.285 199 I C 0.030 176.249 176.117 0.168 0.000 1.166 199 I CA 0.139 61.556 61.300 0.197 0.000 1.417 199 I CB 0.704 38.783 38.000 0.132 0.000 1.382 199 I HN 0.450 nan 8.210 nan 0.000 0.588 200 D N 5.448 125.951 120.400 0.170 0.000 3.139 200 D HA 0.277 4.918 4.640 0.003 0.000 0.268 200 D C -0.650 175.711 176.300 0.102 0.000 1.322 200 D CA -0.021 54.047 54.000 0.113 0.000 0.940 200 D CB 0.132 40.989 40.800 0.095 0.000 1.050 200 D HN 0.425 nan 8.370 nan 0.000 0.503 201 K N 0.119 120.581 120.400 0.103 0.000 2.509 201 K HA 0.419 4.740 4.320 0.003 0.000 0.266 201 K C -0.242 176.355 176.600 -0.006 0.000 0.987 201 K CA -0.826 55.498 56.287 0.061 0.000 0.868 201 K CB 1.775 34.343 32.500 0.114 0.000 1.421 201 K HN 0.062 nan 8.250 nan 0.000 0.444 202 L N 2.138 123.254 121.223 -0.178 0.000 2.395 202 L HA 0.340 4.682 4.340 0.003 0.000 0.269 202 L C 0.130 176.935 176.870 -0.108 0.000 1.133 202 L CA -0.046 54.598 54.840 -0.327 0.000 0.812 202 L CB 0.222 41.871 42.059 -0.682 0.000 1.125 202 L HN 0.794 nan 8.230 nan 0.000 0.452 203 H N -1.266 117.741 119.070 -0.104 0.000 2.917 203 H HA 0.328 4.886 4.556 0.003 0.000 0.299 203 H C 0.261 175.496 175.328 -0.156 0.000 1.418 203 H CA -0.449 55.475 56.048 -0.206 0.000 1.138 203 H CB 0.334 29.749 29.762 -0.579 0.000 1.830 203 H HN 0.670 nan 8.280 nan 0.000 0.514 204 T N -2.039 112.533 114.554 0.030 0.000 9.697 204 T HA -0.419 3.932 4.350 0.003 0.000 0.301 204 T C 1.871 176.568 174.700 -0.005 0.000 1.577 204 T CA 4.190 66.312 62.100 0.037 0.000 1.753 204 T CB -2.518 66.429 68.868 0.132 0.000 2.069 204 T HN 1.579 nan 8.240 nan 0.000 0.499 205 T N 0.163 114.710 114.554 -0.012 0.000 2.897 205 T HA -0.041 4.310 4.350 0.003 0.000 0.271 205 T C 1.699 176.362 174.700 -0.062 0.000 1.084 205 T CA 1.463 63.542 62.100 -0.036 0.000 1.123 205 T CB -0.447 68.403 68.868 -0.032 0.000 0.865 205 T HN 0.764 nan 8.240 nan 0.000 0.496 206 R N 1.000 121.438 120.500 -0.103 0.000 2.552 206 R HA 0.363 4.705 4.340 0.003 0.000 0.314 206 R C 0.366 176.641 176.300 -0.042 0.000 1.041 206 R CA -0.119 55.919 56.100 -0.103 0.000 1.076 206 R CB 0.472 30.669 30.300 -0.173 0.000 1.290 206 R HN 0.334 nan 8.270 nan 0.000 0.563 207 S N 0.462 116.171 115.700 0.014 0.000 2.541 207 S HA 0.162 4.634 4.470 0.003 0.000 0.283 207 S C 1.344 175.902 174.600 -0.071 0.000 1.196 207 S CA -0.774 57.500 58.200 0.123 0.000 1.062 207 S CB 1.671 64.967 63.200 0.161 0.000 1.009 207 S HN 0.125 nan 8.310 nan 0.000 0.502 208 V N 2.481 122.232 119.914 -0.272 0.000 3.306 208 V HA 0.383 4.505 4.120 0.003 0.000 0.264 208 V C 0.172 175.940 176.094 -0.543 0.000 1.149 208 V CA 0.237 62.291 62.300 -0.410 0.000 1.143 208 V CB -1.291 30.257 31.823 -0.458 0.000 0.767 208 V HN 0.661 nan 8.190 nan 0.000 0.476 209 F N 2.533 122.314 119.950 -0.281 0.000 2.467 209 F HA 0.565 5.093 4.527 0.003 0.000 0.362 209 F C 0.303 175.980 175.800 -0.206 0.000 1.090 209 F CA -0.519 57.300 58.000 -0.303 0.000 1.202 209 F CB 0.419 39.144 39.000 -0.459 0.000 1.113 209 F HN 0.135 nan 8.300 nan 0.000 0.541 210 D N 2.581 122.977 120.400 -0.008 0.000 2.575 210 D HA 0.322 4.964 4.640 0.003 0.000 0.250 210 D C -0.034 176.269 176.300 0.006 0.000 1.279 210 D CA -0.565 53.427 54.000 -0.014 0.000 0.925 210 D CB 1.452 42.237 40.800 -0.026 0.000 1.261 210 D HN 0.273 nan 8.370 nan 0.000 0.567 211 V N 1.393 121.314 119.914 0.012 0.000 3.483 211 V HA 0.473 4.594 4.120 0.003 0.000 0.301 211 V C 0.589 176.716 176.094 0.056 0.000 1.389 211 V CA -0.364 61.963 62.300 0.044 0.000 1.101 211 V CB -0.719 31.151 31.823 0.079 0.000 0.971 211 V HN 0.220 nan 8.190 nan 0.000 0.434 212 R N 2.077 122.601 120.500 0.040 0.000 2.404 212 R HA 0.542 4.884 4.340 0.003 0.000 0.315 212 R C 1.329 177.650 176.300 0.035 0.000 1.032 212 R CA 1.068 57.192 56.100 0.039 0.000 0.992 212 R CB 0.281 30.597 30.300 0.027 0.000 0.959 212 R HN 0.671 nan 8.270 nan 0.000 0.428 213 G N 1.839 110.664 108.800 0.041 0.000 2.231 213 G HA2 -0.217 3.745 3.960 0.003 0.000 0.206 213 G HA3 -0.217 3.745 3.960 0.003 0.000 0.206 213 G C -0.014 174.910 174.900 0.040 0.000 0.996 213 G CA -0.688 44.433 45.100 0.035 0.000 0.645 213 G HN 0.395 nan 8.290 nan 0.000 0.498 214 L N 1.281 122.535 121.223 0.051 0.000 2.375 214 L HA 0.602 4.943 4.340 0.003 0.000 0.271 214 L C 1.788 178.693 176.870 0.059 0.000 1.107 214 L CA 0.376 55.250 54.840 0.057 0.000 0.806 214 L CB 1.580 43.682 42.059 0.071 0.000 1.146 214 L HN 0.340 nan 8.230 nan 0.000 0.447 215 T N -3.883 110.702 114.554 0.052 0.000 2.958 215 T HA 0.169 4.520 4.350 0.003 0.000 0.256 215 T C 0.387 175.114 174.700 0.045 0.000 0.983 215 T CA 0.133 62.261 62.100 0.046 0.000 0.924 215 T CB 0.354 69.244 68.868 0.035 0.000 1.136 215 T HN 0.584 nan 8.240 nan 0.000 0.506 216 S N 0.452 116.183 115.700 0.051 0.000 2.618 216 S HA 0.823 5.294 4.470 0.003 0.000 0.277 216 S C -1.357 173.281 174.600 0.063 0.000 1.138 216 S CA -1.013 57.217 58.200 0.049 0.000 0.844 216 S CB 1.794 65.018 63.200 0.041 0.000 1.127 216 S HN 0.290 nan 8.310 nan 0.000 0.474 217 L N 0.832 122.092 121.223 0.062 0.000 2.354 217 L HA 0.623 4.965 4.340 0.003 0.000 0.264 217 L C -2.518 174.391 176.870 0.066 0.000 1.008 217 L CA -2.308 52.578 54.840 0.077 0.000 0.819 217 L CB 1.764 43.882 42.059 0.097 0.000 1.339 217 L HN 0.518 nan 8.230 nan 0.000 0.420 218 P HA 0.078 nan 4.420 nan 0.000 0.269 218 P C -1.032 176.307 177.300 0.065 0.000 1.209 218 P CA -0.380 62.759 63.100 0.065 0.000 0.776 218 P CB 0.490 32.232 31.700 0.070 0.000 0.876 219 K N 1.899 122.336 120.400 0.061 0.000 2.297 219 K HA 0.386 4.707 4.320 0.003 0.000 0.286 219 K C -1.261 175.377 176.600 0.064 0.000 1.053 219 K CA -0.395 55.927 56.287 0.059 0.000 0.940 219 K CB 0.264 32.799 32.500 0.059 0.000 1.019 219 K HN 0.169 nan 8.250 nan 0.000 0.475 220 V N 4.393 124.345 119.914 0.063 0.000 2.623 220 V HA 0.267 4.389 4.120 0.003 0.000 0.304 220 V C -0.925 175.203 176.094 0.058 0.000 1.054 220 V CA -1.006 61.335 62.300 0.068 0.000 0.882 220 V CB 1.936 33.809 31.823 0.083 0.000 1.002 220 V HN 0.857 nan 8.190 nan 0.000 0.424 221 D N 3.226 123.656 120.400 0.050 0.000 2.374 221 D HA 0.673 5.315 4.640 0.003 0.000 0.239 221 D C -0.661 175.664 176.300 0.042 0.000 0.991 221 D CA -0.305 53.716 54.000 0.035 0.000 0.960 221 D CB 2.809 43.617 40.800 0.013 0.000 1.284 221 D HN 0.338 nan 8.370 nan 0.000 0.512 222 I N 1.311 121.905 120.570 0.039 0.000 2.406 222 I HA 0.328 4.500 4.170 0.003 0.000 0.290 222 I C -0.540 175.608 176.117 0.053 0.000 0.999 222 I CA -0.618 60.718 61.300 0.060 0.000 1.124 222 I CB 1.532 39.578 38.000 0.076 0.000 1.289 222 I HN 0.009 nan 8.210 nan 0.000 0.441 223 L N 5.788 127.051 121.223 0.067 0.000 2.346 223 L HA 0.474 4.815 4.340 0.003 0.000 0.274 223 L C -0.895 176.100 176.870 0.209 0.000 1.007 223 L CA -0.884 53.999 54.840 0.072 0.000 0.818 223 L CB 1.953 43.929 42.059 -0.139 0.000 1.284 223 L HN 0.428 nan 8.230 nan 0.000 0.424 224 Y N 0.664 121.027 120.300 0.106 0.000 2.307 224 Y HA 0.567 5.119 4.550 0.002 0.000 0.324 224 Y C 0.599 176.655 175.900 0.261 0.000 1.238 224 Y CA -0.189 57.992 58.100 0.135 0.000 1.280 224 Y CB 1.855 40.407 38.460 0.153 0.000 1.248 224 Y HN 0.524 nan 8.280 nan 0.000 0.508 225 G N 3.928 112.663 108.800 -0.109 0.000 2.416 225 G HA2 0.534 4.496 3.960 0.003 0.000 0.324 225 G HA3 0.534 4.496 3.960 0.003 0.000 0.324 225 G C -2.113 172.871 174.900 0.140 0.000 1.194 225 G CA -0.418 44.700 45.100 0.030 0.000 0.922 225 G HN 0.680 nan 8.290 nan 0.000 0.467 226 Y N -1.462 118.887 120.300 0.082 0.000 2.750 226 Y HA 0.526 5.077 4.550 0.002 0.000 0.335 226 Y C -0.288 175.660 175.900 0.081 0.000 1.252 226 Y CA -1.617 56.537 58.100 0.090 0.000 1.064 226 Y CB 0.564 39.129 38.460 0.176 0.000 1.321 226 Y HN 0.491 nan 8.280 nan 0.000 0.451 227 Q N 1.685 121.600 119.800 0.192 0.000 2.330 227 Q HA 0.117 4.458 4.340 0.003 0.000 0.279 227 Q C -0.623 175.412 176.000 0.058 0.000 1.024 227 Q CA 1.322 57.178 55.803 0.088 0.000 0.900 227 Q CB 0.087 28.892 28.738 0.112 0.000 1.221 227 Q HN 0.767 nan 8.270 nan 0.000 0.396 228 D N 0.808 121.191 120.400 -0.028 0.000 3.090 228 D HA -0.136 4.506 4.640 0.003 0.000 0.215 228 D C -0.753 175.450 176.300 -0.162 0.000 1.140 228 D CA 1.192 55.174 54.000 -0.029 0.000 0.937 228 D CB -0.917 39.930 40.800 0.078 0.000 1.108 228 D HN 0.743 nan 8.370 nan 0.000 0.420 229 D N 0.792 120.922 120.400 -0.451 0.000 2.493 229 D HA 0.162 4.803 4.640 0.003 0.000 0.240 229 D C -2.104 174.041 176.300 -0.258 0.000 1.142 229 D CA -0.800 52.806 54.000 -0.657 0.000 0.872 229 D CB 0.289 40.657 40.800 -0.720 0.000 1.173 229 D HN 0.117 nan 8.370 nan 0.000 0.467 230 P HA 0.109 nan 4.420 nan 0.000 0.279 230 P C 0.234 177.415 177.300 -0.198 0.000 1.239 230 P CA -0.376 62.572 63.100 -0.254 0.000 0.789 230 P CB 1.553 32.903 31.700 -0.584 0.000 0.933 231 E N 2.570 122.719 120.200 -0.085 0.000 2.158 231 E HA -0.185 4.167 4.350 0.003 0.000 0.191 231 E C 1.426 178.088 176.600 0.102 0.000 0.982 231 E CA 0.746 57.162 56.400 0.026 0.000 0.823 231 E CB -0.406 29.295 29.700 0.002 0.000 0.766 231 E HN 0.547 nan 8.360 nan 0.000 0.468 232 Y N -0.160 120.218 120.300 0.130 0.000 2.483 232 Y HA -0.087 4.464 4.550 0.002 0.000 0.291 232 Y C 1.612 177.581 175.900 0.116 0.000 1.143 232 Y CA 0.623 58.790 58.100 0.112 0.000 1.289 232 Y CB -0.622 37.884 38.460 0.078 0.000 0.983 232 Y HN -0.003 nan 8.280 nan 0.000 0.556 233 L N -1.120 120.006 121.223 -0.163 0.000 2.156 233 L HA -0.155 4.187 4.340 0.003 0.000 0.208 233 L C 1.971 178.807 176.870 -0.056 0.000 1.095 233 L CA 1.161 55.952 54.840 -0.081 0.000 0.770 233 L CB -0.598 41.314 42.059 -0.246 0.000 0.914 233 L HN 0.211 nan 8.230 nan 0.000 0.439 234 Y N -0.011 120.286 120.300 -0.006 0.000 2.220 234 Y HA -0.222 4.330 4.550 0.003 0.000 0.291 234 Y C 2.522 178.455 175.900 0.055 0.000 1.129 234 Y CA 1.166 59.275 58.100 0.015 0.000 1.161 234 Y CB -0.336 38.111 38.460 -0.021 0.000 0.997 234 Y HN 0.188 nan 8.280 nan 0.000 0.522 235 D N -0.180 120.360 120.400 0.233 0.000 2.117 235 D HA -0.184 4.458 4.640 0.003 0.000 0.197 235 D C 2.247 178.655 176.300 0.180 0.000 0.987 235 D CA 1.410 55.518 54.000 0.180 0.000 0.829 235 D CB -0.279 40.625 40.800 0.173 0.000 0.961 235 D HN 0.366 nan 8.370 nan 0.000 0.460 236 A N 1.431 124.372 122.820 0.201 0.000 1.877 236 A HA -0.076 4.246 4.320 0.003 0.000 0.216 236 A C 2.384 180.123 177.584 0.258 0.000 1.186 236 A CA 2.226 54.403 52.037 0.232 0.000 0.620 236 A CB -0.699 18.407 19.000 0.177 0.000 0.822 236 A HN 0.244 nan 8.150 nan 0.000 0.443 237 A N -0.022 122.880 122.820 0.135 0.000 1.908 237 A HA -0.111 4.211 4.320 0.003 0.000 0.218 237 A C 2.127 179.801 177.584 0.149 0.000 1.181 237 A CA 1.608 53.710 52.037 0.107 0.000 0.627 237 A CB -0.660 18.357 19.000 0.028 0.000 0.818 237 A HN 0.516 nan 8.150 nan 0.000 0.445 238 I N -0.559 120.093 120.570 0.137 0.000 2.226 238 I HA -0.322 3.850 4.170 0.003 0.000 0.245 238 I C 2.729 178.903 176.117 0.095 0.000 1.100 238 I CA 1.572 62.938 61.300 0.110 0.000 1.374 238 I CB -0.527 37.533 38.000 0.100 0.000 1.057 238 I HN 0.435 nan 8.210 nan 0.000 0.413 239 Q N -0.073 119.792 119.800 0.109 0.000 2.181 239 Q HA -0.217 4.125 4.340 0.003 0.000 0.205 239 Q C 1.099 177.026 176.000 -0.123 0.000 0.980 239 Q CA 1.352 57.155 55.803 0.000 0.000 0.862 239 Q CB -0.184 28.546 28.738 -0.013 0.000 0.905 239 Q HN 0.632 nan 8.270 nan 0.000 0.429 240 H N -1.112 117.980 119.070 0.037 0.000 2.567 240 H HA 0.248 4.806 4.556 0.003 0.000 0.294 240 H C 0.655 176.002 175.328 0.031 0.000 1.050 240 H CA 0.417 56.484 56.048 0.032 0.000 1.168 240 H CB 0.201 29.982 29.762 0.031 0.000 1.422 240 H HN 0.367 nan 8.280 nan 0.000 0.562 241 G N 1.050 109.902 108.800 0.086 0.000 2.249 241 G HA2 -0.295 3.667 3.960 0.003 0.000 0.273 241 G HA3 -0.295 3.667 3.960 0.003 0.000 0.273 241 G C 0.466 175.411 174.900 0.076 0.000 1.036 241 G CA 0.362 45.502 45.100 0.067 0.000 0.824 241 G HN 0.516 nan 8.290 nan 0.000 0.504 242 V N -3.292 116.673 119.914 0.086 0.000 2.924 242 V HA 0.649 4.770 4.120 0.003 0.000 0.305 242 V C 1.215 177.349 176.094 0.067 0.000 1.073 242 V CA -0.041 62.304 62.300 0.075 0.000 1.098 242 V CB 1.498 33.364 31.823 0.072 0.000 1.000 242 V HN 0.063 nan 8.190 nan 0.000 0.484 243 K N 2.275 122.714 120.400 0.065 0.000 2.354 243 K HA 0.365 4.687 4.320 0.003 0.000 0.194 243 K C 0.562 177.202 176.600 0.067 0.000 1.045 243 K CA 0.945 57.270 56.287 0.063 0.000 1.026 243 K CB 1.087 33.625 32.500 0.063 0.000 0.866 243 K HN 1.019 nan 8.250 nan 0.000 0.530 244 G N 0.536 109.378 108.800 0.071 0.000 2.718 244 G HA2 0.635 4.596 3.960 0.003 0.000 0.295 244 G HA3 0.635 4.596 3.960 0.003 0.000 0.295 244 G C -1.391 173.553 174.900 0.073 0.000 1.421 244 G CA -0.553 44.591 45.100 0.074 0.000 0.902 244 G HN -0.022 nan 8.290 nan 0.000 0.501 245 I N 1.153 121.768 120.570 0.076 0.000 2.499 245 I HA 0.326 4.498 4.170 0.003 0.000 0.288 245 I C -0.572 175.602 176.117 0.096 0.000 1.048 245 I CA -1.013 60.334 61.300 0.079 0.000 1.062 245 I CB 2.403 40.455 38.000 0.087 0.000 1.238 245 I HN 0.126 nan 8.210 nan 0.000 0.426 246 V N 6.580 126.556 119.914 0.103 0.000 2.394 246 V HA 0.211 4.333 4.120 0.003 0.000 0.282 246 V C -0.837 175.356 176.094 0.165 0.000 1.031 246 V CA -0.586 61.788 62.300 0.122 0.000 0.881 246 V CB 1.412 33.305 31.823 0.117 0.000 0.982 246 V HN 0.479 nan 8.190 nan 0.000 0.451 247 Y N 4.831 125.150 120.300 0.032 0.000 2.385 247 Y HA 0.645 5.196 4.550 0.002 0.000 0.341 247 Y C 0.405 176.308 175.900 0.006 0.000 0.965 247 Y CA -1.284 56.834 58.100 0.031 0.000 1.180 247 Y CB 1.117 39.611 38.460 0.056 0.000 1.139 247 Y HN 0.665 nan 8.280 nan 0.000 0.502 248 A N 5.994 128.601 122.820 -0.356 0.000 2.922 248 A HA 0.509 4.831 4.320 0.003 0.000 0.298 248 A C 0.775 177.812 177.584 -0.912 0.000 1.588 248 A CA 0.190 51.960 52.037 -0.445 0.000 1.288 248 A CB -1.167 17.704 19.000 -0.215 0.000 1.130 248 A HN 0.995 nan 8.150 nan 0.000 0.557 249 G N 1.141 109.285 108.800 -1.093 0.000 2.599 249 G HA2 0.466 4.427 3.960 0.003 0.000 0.264 249 G HA3 0.466 4.427 3.960 0.003 0.000 0.264 249 G C 0.234 174.859 174.900 -0.458 0.000 1.200 249 G CA -0.800 43.655 45.100 -1.075 0.000 0.896 249 G HN 0.629 nan 8.290 nan 0.000 0.536 250 M N 1.178 120.633 119.600 -0.242 0.000 2.228 250 M HA 0.339 4.821 4.480 0.003 0.000 0.351 250 M C 1.406 177.662 176.300 -0.074 0.000 1.233 250 M CA 0.944 56.171 55.300 -0.122 0.000 1.129 250 M CB 0.569 33.151 32.600 -0.031 0.000 1.604 250 M HN 1.035 nan 8.290 nan 0.000 0.457 251 G N 2.252 111.014 108.800 -0.064 0.000 2.627 251 G HA2 -0.307 3.655 3.960 0.003 0.000 0.312 251 G HA3 -0.307 3.655 3.960 0.003 0.000 0.312 251 G C 0.243 175.121 174.900 -0.037 0.000 1.299 251 G CA 0.166 45.243 45.100 -0.039 0.000 0.989 251 G HN 1.100 nan 8.290 nan 0.000 0.547 252 A N 0.730 123.542 122.820 -0.013 0.000 3.074 252 A HA 0.616 4.938 4.320 0.003 0.000 0.251 252 A C 1.966 179.560 177.584 0.018 0.000 1.695 252 A CA 1.389 53.425 52.037 -0.001 0.000 1.343 252 A CB -1.374 17.630 19.000 0.008 0.000 1.078 252 A HN 2.821 nan 8.150 nan 0.000 0.644 253 G N 0.118 108.923 108.800 0.008 0.000 2.198 253 G HA2 -0.241 3.720 3.960 0.003 0.000 0.260 253 G HA3 -0.241 3.720 3.960 0.003 0.000 0.260 253 G C 0.388 175.391 174.900 0.171 0.000 1.025 253 G CA 0.383 45.532 45.100 0.082 0.000 0.769 253 G HN 0.783 nan 8.290 nan 0.000 0.507 254 S N -1.232 114.535 115.700 0.110 0.000 2.579 254 S HA 0.512 4.983 4.470 0.003 0.000 0.275 254 S C 0.548 175.256 174.600 0.180 0.000 1.345 254 S CA 0.179 58.439 58.200 0.101 0.000 1.031 254 S CB 1.985 65.214 63.200 0.049 0.000 0.892 254 S HN 0.904 nan 8.310 nan 0.000 0.529 255 V N 1.984 121.940 119.914 0.070 0.000 2.789 255 V HA 0.541 4.662 4.120 0.003 0.000 0.311 255 V C 0.271 176.339 176.094 -0.043 0.000 1.073 255 V CA -1.005 61.290 62.300 -0.008 0.000 0.921 255 V CB 1.912 33.629 31.823 -0.176 0.000 1.009 255 V HN 0.983 nan 8.190 nan 0.000 0.426 256 S N 2.354 118.020 115.700 -0.057 0.000 2.655 256 S HA 0.324 4.796 4.470 0.003 0.000 0.265 256 S C 1.373 175.913 174.600 -0.100 0.000 1.240 256 S CA 0.053 58.214 58.200 -0.065 0.000 0.986 256 S CB 1.485 64.646 63.200 -0.065 0.000 0.985 256 S HN 1.418 nan 8.310 nan 0.000 0.562 257 V N -0.475 119.390 119.914 -0.082 0.000 2.594 257 V HA -0.110 4.011 4.120 0.003 0.000 0.253 257 V C 2.341 178.364 176.094 -0.117 0.000 1.069 257 V CA 1.553 63.800 62.300 -0.089 0.000 1.082 257 V CB -1.253 30.533 31.823 -0.062 0.000 0.680 257 V HN 0.842 nan 8.190 nan 0.000 0.469 258 R N 1.103 121.531 120.500 -0.120 0.000 2.093 258 R HA 0.143 4.485 4.340 0.003 0.000 0.224 258 R C 2.565 178.722 176.300 -0.239 0.000 1.101 258 R CA 1.199 57.215 56.100 -0.139 0.000 0.979 258 R CB -0.773 29.466 30.300 -0.101 0.000 0.877 258 R HN 0.598 nan 8.270 nan 0.000 0.441 259 G N 1.081 109.726 108.800 -0.259 0.000 2.408 259 G HA2 -0.218 3.744 3.960 0.003 0.000 0.217 259 G HA3 -0.218 3.744 3.960 0.003 0.000 0.217 259 G C 1.420 175.987 174.900 -0.555 0.000 1.150 259 G CA 0.199 45.036 45.100 -0.439 0.000 0.776 259 G HN 0.198 nan 8.290 nan 0.000 0.542 260 I N 0.908 121.268 120.570 -0.350 0.000 2.315 260 I HA -0.086 4.085 4.170 0.003 0.000 0.248 260 I C 3.064 179.009 176.117 -0.288 0.000 1.117 260 I CA 1.142 62.268 61.300 -0.290 0.000 1.404 260 I CB 0.030 37.920 38.000 -0.183 0.000 1.071 260 I HN 0.229 nan 8.210 nan 0.000 0.419 261 A N 0.310 122.972 122.820 -0.264 0.000 1.902 261 A HA -0.127 4.195 4.320 0.003 0.000 0.217 261 A C 2.335 179.748 177.584 -0.284 0.000 1.181 261 A CA 1.697 53.606 52.037 -0.213 0.000 0.623 261 A CB -1.464 17.443 19.000 -0.154 0.000 0.818 261 A HN 0.500 nan 8.150 nan 0.000 0.443 262 G N -0.683 107.811 108.800 -0.510 0.000 2.402 262 G HA2 -0.196 3.766 3.960 0.003 0.000 0.216 262 G HA3 -0.196 3.766 3.960 0.003 0.000 0.216 262 G C 1.645 176.190 174.900 -0.591 0.000 1.162 262 G CA 1.136 45.805 45.100 -0.717 0.000 0.777 262 G HN 0.463 nan 8.290 nan 0.000 0.539 263 M N -0.201 119.014 119.600 -0.641 0.000 2.175 263 M HA 0.024 4.505 4.480 0.003 0.000 0.264 263 M C 2.733 178.940 176.300 -0.154 0.000 1.063 263 M CA 1.033 56.160 55.300 -0.289 0.000 1.119 263 M CB -0.176 32.257 32.600 -0.278 0.000 1.377 263 M HN 0.111 nan 8.290 nan 0.000 0.415 264 R N 0.219 120.618 120.500 -0.168 0.000 2.115 264 R HA -0.080 4.262 4.340 0.003 0.000 0.230 264 R C 2.125 178.386 176.300 -0.065 0.000 1.111 264 R CA 1.075 57.114 56.100 -0.101 0.000 0.976 264 R CB -0.133 30.107 30.300 -0.100 0.000 0.870 264 R HN 0.370 nan 8.270 nan 0.000 0.445 265 K N 0.178 120.536 120.400 -0.069 0.000 2.097 265 K HA -0.039 4.282 4.320 0.003 0.000 0.205 265 K C 2.140 178.743 176.600 0.005 0.000 1.050 265 K CA 1.198 57.470 56.287 -0.024 0.000 0.938 265 K CB -0.066 32.427 32.500 -0.012 0.000 0.718 265 K HN 0.119 nan 8.250 nan 0.000 0.442 266 A N 1.614 124.444 122.820 0.017 0.000 1.877 266 A HA -0.132 4.190 4.320 0.003 0.000 0.216 266 A C 2.138 179.739 177.584 0.028 0.000 1.186 266 A CA 1.237 53.304 52.037 0.051 0.000 0.620 266 A CB -0.644 18.414 19.000 0.096 0.000 0.822 266 A HN 0.146 nan 8.150 nan 0.000 0.443 267 L N -0.855 120.371 121.223 0.006 0.000 2.083 267 L HA -0.188 4.153 4.340 0.003 0.000 0.209 267 L C 2.626 179.498 176.870 0.002 0.000 1.083 267 L CA 1.717 56.557 54.840 0.001 0.000 0.752 267 L CB -0.471 41.579 42.059 -0.016 0.000 0.899 267 L HN 0.587 nan 8.230 nan 0.000 0.433 268 E N 0.288 120.487 120.200 -0.003 0.000 2.204 268 E HA -0.201 4.151 4.350 0.003 0.000 0.195 268 E C 1.241 177.846 176.600 0.008 0.000 0.990 268 E CA 0.882 57.281 56.400 -0.001 0.000 0.821 268 E CB 0.312 30.009 29.700 -0.005 0.000 0.750 268 E HN 0.172 nan 8.360 nan 0.000 0.477 269 K N -0.618 119.792 120.400 0.016 0.000 2.446 269 K HA 0.120 4.442 4.320 0.003 0.000 0.203 269 K C 0.676 177.291 176.600 0.025 0.000 1.027 269 K CA 0.599 56.899 56.287 0.022 0.000 1.166 269 K CB 0.801 33.319 32.500 0.029 0.000 0.869 269 K HN 0.294 nan 8.250 nan 0.000 0.504 270 G N 0.709 109.522 108.800 0.022 0.000 2.159 270 G HA2 -0.247 3.715 3.960 0.003 0.000 0.256 270 G HA3 -0.247 3.715 3.960 0.003 0.000 0.256 270 G C 0.197 175.116 174.900 0.033 0.000 0.977 270 G CA 0.248 45.363 45.100 0.025 0.000 0.652 270 G HN 0.139 nan 8.290 nan 0.000 0.531 271 V N 0.788 120.725 119.914 0.037 0.000 2.607 271 V HA 0.513 4.635 4.120 0.003 0.000 0.289 271 V C 1.024 177.143 176.094 0.041 0.000 1.053 271 V CA -0.672 61.656 62.300 0.047 0.000 0.996 271 V CB 1.829 33.688 31.823 0.060 0.000 0.995 271 V HN 0.208 nan 8.190 nan 0.000 0.476 272 V N 5.427 125.368 119.914 0.045 0.000 2.432 272 V HA 0.296 4.418 4.120 0.003 0.000 0.275 272 V C 0.051 176.166 176.094 0.034 0.000 1.043 272 V CA -0.295 62.026 62.300 0.035 0.000 0.925 272 V CB 1.599 33.448 31.823 0.044 0.000 0.985 272 V HN 0.621 nan 8.190 nan 0.000 0.466 273 V N 6.512 126.435 119.914 0.016 0.000 2.398 273 V HA 0.519 4.641 4.120 0.003 0.000 0.286 273 V C -0.091 175.992 176.094 -0.019 0.000 1.026 273 V CA -0.516 61.796 62.300 0.019 0.000 0.868 273 V CB 1.522 33.352 31.823 0.013 0.000 0.982 273 V HN 0.862 nan 8.190 nan 0.000 0.443 274 M N 6.118 125.714 119.600 -0.008 0.000 2.134 274 M HA 0.518 5.000 4.480 0.003 0.000 0.310 274 M C -0.590 175.722 176.300 0.021 0.000 0.966 274 M CA -0.352 54.899 55.300 -0.081 0.000 0.922 274 M CB 1.349 33.852 32.600 -0.161 0.000 1.537 274 M HN 0.513 nan 8.290 nan 0.000 0.424 275 R N 2.916 123.428 120.500 0.021 0.000 2.202 275 R HA 0.549 4.891 4.340 0.003 0.000 0.334 275 R C -0.356 175.981 176.300 0.062 0.000 1.036 275 R CA -0.303 55.880 56.100 0.139 0.000 0.878 275 R CB 1.282 31.670 30.300 0.145 0.000 1.067 275 R HN 0.853 nan 8.270 nan 0.000 0.457 276 S N 1.078 116.805 115.700 0.044 0.000 2.788 276 S HA 0.514 4.985 4.470 0.003 0.000 0.291 276 S C -0.592 173.955 174.600 -0.089 0.000 1.061 276 S CA -0.436 57.761 58.200 -0.005 0.000 0.923 276 S CB 1.896 65.108 63.200 0.019 0.000 1.339 276 S HN 0.499 nan 8.310 nan 0.000 0.591 277 T N -0.291 114.202 114.554 -0.101 0.000 2.909 277 T HA 0.444 4.795 4.350 0.003 0.000 0.299 277 T C 0.483 175.083 174.700 -0.166 0.000 1.073 277 T CA -0.626 61.382 62.100 -0.153 0.000 0.999 277 T CB 1.271 70.089 68.868 -0.084 0.000 1.098 277 T HN 0.699 nan 8.240 nan 0.000 0.477 278 R N 1.536 121.889 120.500 -0.244 0.000 2.276 278 R HA 0.078 4.420 4.340 0.003 0.000 0.196 278 R C 1.753 178.001 176.300 -0.087 0.000 0.961 278 R CA 1.305 57.274 56.100 -0.218 0.000 1.024 278 R CB -0.859 29.145 30.300 -0.493 0.000 0.940 278 R HN 0.673 nan 8.270 nan 0.000 0.480 279 T N -2.612 111.893 114.554 -0.082 0.000 2.759 279 T HA -0.004 4.348 4.350 0.003 0.000 0.269 279 T C 1.754 176.438 174.700 -0.027 0.000 1.042 279 T CA 1.542 63.616 62.100 -0.044 0.000 1.140 279 T CB -0.280 68.562 68.868 -0.044 0.000 0.864 279 T HN 0.543 nan 8.240 nan 0.000 0.455 280 G N 1.075 109.858 108.800 -0.028 0.000 2.316 280 G HA2 -0.137 3.824 3.960 0.003 0.000 0.203 280 G HA3 -0.137 3.824 3.960 0.003 0.000 0.203 280 G C -0.030 174.849 174.900 -0.035 0.000 0.999 280 G CA -0.015 45.072 45.100 -0.023 0.000 0.649 280 G HN 0.741 nan 8.290 nan 0.000 0.489 281 N N -0.088 118.588 118.700 -0.040 0.000 2.825 281 N HA 0.575 5.317 4.740 0.003 0.000 0.253 281 N C 0.159 175.644 175.510 -0.042 0.000 1.426 281 N CA 0.500 53.520 53.050 -0.050 0.000 0.851 281 N CB 1.870 40.323 38.487 -0.058 0.000 1.470 281 N HN 1.577 nan 8.380 nan 0.000 0.517 282 G N 0.094 108.867 108.800 -0.046 0.000 2.710 282 G HA2 -0.125 3.837 3.960 0.003 0.000 0.668 282 G HA3 -0.125 3.837 3.960 0.003 0.000 0.668 282 G C -1.234 173.661 174.900 -0.007 0.000 1.320 282 G CA -0.861 44.220 45.100 -0.031 0.000 0.860 282 G HN 0.400 nan 8.290 nan 0.000 0.538 283 I N 0.199 120.771 120.570 0.005 0.000 2.353 283 I HA 0.429 4.601 4.170 0.003 0.000 0.293 283 I C 0.737 176.875 176.117 0.035 0.000 0.992 283 I CA -0.693 60.627 61.300 0.033 0.000 1.268 283 I CB 1.193 39.215 38.000 0.037 0.000 1.387 283 I HN 0.356 nan 8.210 nan 0.000 0.478 284 V N 8.774 128.721 119.914 0.055 0.000 2.318 284 V HA 0.268 4.390 4.120 0.003 0.000 0.271 284 V C -1.863 174.274 176.094 0.071 0.000 1.030 284 V CA -1.345 60.983 62.300 0.048 0.000 0.844 284 V CB 1.262 33.111 31.823 0.042 0.000 1.015 284 V HN 0.625 nan 8.190 nan 0.000 0.460 285 P HA 0.384 nan 4.420 nan 0.000 0.276 285 P C -2.758 174.581 177.300 0.064 0.000 1.244 285 P CA -1.881 61.258 63.100 0.065 0.000 0.801 285 P CB 0.497 32.220 31.700 0.039 0.000 1.006 286 P HA 0.174 nan 4.420 nan 0.000 0.269 286 P C -0.542 176.780 177.300 0.037 0.000 1.215 286 P CA 0.746 63.885 63.100 0.065 0.000 0.780 286 P CB 0.238 31.982 31.700 0.073 0.000 0.898 287 D N 1.516 121.932 120.400 0.026 0.000 2.354 287 D HA 0.024 4.665 4.640 0.003 0.000 0.230 287 D C 0.222 176.526 176.300 0.007 0.000 1.361 287 D CA -0.210 53.798 54.000 0.014 0.000 0.992 287 D CB 0.738 41.545 40.800 0.012 0.000 1.409 287 D HN 0.115 nan 8.370 nan 0.000 0.573 288 E N 1.491 121.694 120.200 0.005 0.000 2.516 288 E HA -0.067 4.284 4.350 0.003 0.000 0.199 288 E C 1.035 177.630 176.600 -0.007 0.000 1.069 288 E CA 0.510 56.910 56.400 -0.000 0.000 0.876 288 E CB 0.484 30.185 29.700 0.002 0.000 0.843 288 E HN 0.589 nan 8.360 nan 0.000 0.530 289 E N 0.047 120.242 120.200 -0.008 0.000 2.230 289 E HA 0.045 4.397 4.350 0.003 0.000 0.192 289 E C 0.896 177.483 176.600 -0.022 0.000 0.987 289 E CA 0.237 56.629 56.400 -0.014 0.000 0.841 289 E CB 0.395 30.087 29.700 -0.012 0.000 0.783 289 E HN 0.247 nan 8.360 nan 0.000 0.481 290 L N 2.586 123.797 121.223 -0.021 0.000 2.344 290 L HA 0.329 4.671 4.340 0.003 0.000 0.272 290 L C -2.030 174.818 176.870 -0.037 0.000 1.035 290 L CA -2.048 52.772 54.840 -0.033 0.000 0.807 290 L CB 1.020 43.064 42.059 -0.025 0.000 1.237 290 L HN -0.107 nan 8.230 nan 0.000 0.442 291 P HA 0.392 nan 4.420 nan 0.000 0.278 291 P C -0.145 177.125 177.300 -0.051 0.000 1.258 291 P CA 0.092 63.159 63.100 -0.055 0.000 0.811 291 P CB 1.413 33.067 31.700 -0.076 0.000 1.063 292 G N -0.339 108.435 108.800 -0.043 0.000 2.757 292 G HA2 -0.118 3.844 3.960 0.003 0.000 0.638 292 G HA3 -0.118 3.844 3.960 0.003 0.000 0.638 292 G C -1.021 173.852 174.900 -0.045 0.000 1.344 292 G CA -0.599 44.477 45.100 -0.040 0.000 0.855 292 G HN 0.560 nan 8.290 nan 0.000 0.537 293 L N -0.699 120.480 121.223 -0.073 0.000 2.376 293 L HA 0.829 5.170 4.340 0.003 0.000 0.267 293 L C 0.994 177.789 176.870 -0.125 0.000 1.035 293 L CA -1.060 53.715 54.840 -0.109 0.000 0.800 293 L CB 1.567 43.518 42.059 -0.180 0.000 1.290 293 L HN 1.038 nan 8.230 nan 0.000 0.462 294 V N -2.529 117.302 119.914 -0.139 0.000 2.715 294 V HA 0.410 4.532 4.120 0.003 0.000 0.310 294 V C 0.507 176.501 176.094 -0.167 0.000 1.054 294 V CA -0.311 61.932 62.300 -0.095 0.000 0.928 294 V CB 1.618 33.447 31.823 0.011 0.000 1.007 294 V HN 0.848 nan 8.190 nan 0.000 0.437 295 S N 0.781 116.439 115.700 -0.069 0.000 2.671 295 S HA 0.079 4.550 4.470 0.003 0.000 0.220 295 S C 0.700 175.448 174.600 0.246 0.000 0.951 295 S CA 0.462 58.714 58.200 0.086 0.000 0.932 295 S CB -0.963 62.321 63.200 0.140 0.000 0.777 295 S HN 1.258 nan 8.310 nan 0.000 0.508 296 D N 1.867 122.377 120.400 0.184 0.000 3.528 296 D HA -0.258 4.383 4.640 0.003 0.000 0.163 296 D C 0.715 177.111 176.300 0.161 0.000 1.069 296 D CA 2.349 56.489 54.000 0.233 0.000 1.082 296 D CB -1.399 39.590 40.800 0.316 0.000 0.538 296 D HN 0.638 nan 8.370 nan 0.000 0.579 297 S N 0.130 115.919 115.700 0.147 0.000 2.597 297 S HA 0.269 4.741 4.470 0.003 0.000 0.224 297 S C 0.822 175.448 174.600 0.045 0.000 0.955 297 S CA -0.558 57.688 58.200 0.077 0.000 0.933 297 S CB 0.159 63.391 63.200 0.052 0.000 0.788 297 S HN 0.358 nan 8.310 nan 0.000 0.488 298 L N 4.574 125.852 121.223 0.091 0.000 2.367 298 L HA 0.338 4.680 4.340 0.003 0.000 0.275 298 L C 0.539 177.442 176.870 0.056 0.000 1.129 298 L CA 0.064 54.929 54.840 0.041 0.000 0.839 298 L CB -0.395 41.766 42.059 0.170 0.000 1.133 298 L HN 0.507 nan 8.230 nan 0.000 0.453 299 N N 5.342 124.041 118.700 -0.002 0.000 2.381 299 N HA 0.211 4.952 4.740 0.003 0.000 0.254 299 N C -2.173 173.411 175.510 0.123 0.000 1.264 299 N CA -1.657 51.424 53.050 0.051 0.000 0.942 299 N CB -0.143 38.369 38.487 0.041 0.000 1.190 299 N HN 0.184 nan 8.380 nan 0.000 0.495 300 P HA -0.158 nan 4.420 nan 0.000 0.216 300 P C 1.026 178.408 177.300 0.136 0.000 1.153 300 P CA 2.685 65.849 63.100 0.107 0.000 0.858 300 P CB -0.118 31.626 31.700 0.074 0.000 0.789 301 A N -0.999 121.901 122.820 0.133 0.000 1.877 301 A HA -0.236 4.086 4.320 0.003 0.000 0.216 301 A C 1.973 179.613 177.584 0.093 0.000 1.186 301 A CA 1.817 53.909 52.037 0.092 0.000 0.620 301 A CB -1.805 17.224 19.000 0.048 0.000 0.822 301 A HN 0.225 nan 8.150 nan 0.000 0.443 302 H N -0.445 118.653 119.070 0.045 0.000 2.389 302 H HA 0.155 4.713 4.556 0.003 0.000 0.299 302 H C 2.403 177.833 175.328 0.171 0.000 1.081 302 H CA 1.340 57.410 56.048 0.037 0.000 1.345 302 H CB -0.192 29.410 29.762 -0.267 0.000 1.393 302 H HN 0.507 nan 8.280 nan 0.000 0.520 303 A N 0.881 123.886 122.820 0.309 0.000 1.933 303 A HA -0.217 4.104 4.320 0.003 0.000 0.218 303 A C 2.284 180.078 177.584 0.350 0.000 1.175 303 A CA 1.761 54.043 52.037 0.408 0.000 0.628 303 A CB -0.520 18.709 19.000 0.382 0.000 0.814 303 A HN 0.400 nan 8.150 nan 0.000 0.444 304 R N -0.411 120.228 120.500 0.231 0.000 2.096 304 R HA -0.100 4.242 4.340 0.003 0.000 0.235 304 R C 1.764 178.150 176.300 0.143 0.000 1.127 304 R CA 1.604 57.809 56.100 0.174 0.000 0.968 304 R CB -0.280 30.094 30.300 0.124 0.000 0.861 304 R HN 0.420 nan 8.270 nan 0.000 0.440 305 I N 1.129 121.782 120.570 0.138 0.000 2.179 305 I HA -0.241 3.930 4.170 0.003 0.000 0.242 305 I C 2.317 178.375 176.117 -0.099 0.000 1.088 305 I CA 0.915 62.260 61.300 0.074 0.000 1.357 305 I CB -1.127 36.942 38.000 0.116 0.000 1.051 305 I HN 0.298 nan 8.210 nan 0.000 0.409 306 L N 0.496 121.661 121.223 -0.097 0.000 2.141 306 L HA -0.142 4.200 4.340 0.003 0.000 0.209 306 L C 2.220 178.994 176.870 -0.160 0.000 1.094 306 L CA 1.462 56.084 54.840 -0.363 0.000 0.763 306 L CB -0.694 41.060 42.059 -0.509 0.000 0.908 306 L HN 0.126 nan 8.230 nan 0.000 0.437 307 L N -1.106 120.212 121.223 0.159 0.000 2.109 307 L HA -0.119 4.222 4.340 0.003 0.000 0.207 307 L C 2.313 179.255 176.870 0.120 0.000 1.086 307 L CA 1.697 56.698 54.840 0.268 0.000 0.760 307 L CB -0.394 41.847 42.059 0.304 0.000 0.910 307 L HN 0.280 nan 8.230 nan 0.000 0.437 308 M N -1.495 118.141 119.600 0.060 0.000 2.117 308 M HA -0.222 4.259 4.480 0.003 0.000 0.262 308 M C 2.194 178.488 176.300 -0.010 0.000 1.065 308 M CA 1.764 57.093 55.300 0.047 0.000 1.114 308 M CB -0.364 32.279 32.600 0.073 0.000 1.361 308 M HN 0.276 nan 8.290 nan 0.000 0.408 309 L N -0.465 120.655 121.223 -0.171 0.000 2.093 309 L HA -0.127 4.215 4.340 0.003 0.000 0.208 309 L C 2.781 179.593 176.870 -0.095 0.000 1.085 309 L CA 0.940 55.592 54.840 -0.313 0.000 0.755 309 L CB -0.723 40.790 42.059 -0.911 0.000 0.904 309 L HN 0.276 nan 8.230 nan 0.000 0.435 310 A N 0.047 122.851 122.820 -0.028 0.000 1.933 310 A HA -0.158 4.163 4.320 0.003 0.000 0.218 310 A C 2.138 179.880 177.584 0.265 0.000 1.175 310 A CA 1.326 53.545 52.037 0.303 0.000 0.628 310 A CB -0.670 18.584 19.000 0.424 0.000 0.814 310 A HN 0.391 nan 8.150 nan 0.000 0.444 311 L N 0.310 121.632 121.223 0.166 0.000 2.551 311 L HA -0.080 4.262 4.340 0.003 0.000 0.228 311 L C 2.491 179.428 176.870 0.111 0.000 1.153 311 L CA 1.312 56.232 54.840 0.133 0.000 0.851 311 L CB -0.450 41.673 42.059 0.106 0.000 0.959 311 L HN 0.651 nan 8.230 nan 0.000 0.451 312 T N -4.117 110.503 114.554 0.111 0.000 3.081 312 T HA 0.020 4.372 4.350 0.003 0.000 0.255 312 T C 1.805 176.564 174.700 0.097 0.000 1.113 312 T CA 0.176 62.331 62.100 0.091 0.000 1.082 312 T CB 0.106 69.020 68.868 0.078 0.000 0.939 312 T HN 0.325 nan 8.240 nan 0.000 0.506 313 R N -0.218 120.363 120.500 0.134 0.000 2.257 313 R HA 0.360 4.702 4.340 0.003 0.000 0.195 313 R C 0.712 177.083 176.300 0.118 0.000 0.921 313 R CA 0.400 56.572 56.100 0.120 0.000 1.069 313 R CB 0.617 31.002 30.300 0.140 0.000 1.115 313 R HN 0.371 nan 8.270 nan 0.000 0.571 314 T N -1.228 113.411 114.554 0.141 0.000 2.718 314 T HA 0.153 4.505 4.350 0.003 0.000 0.306 314 T C -0.710 174.048 174.700 0.096 0.000 1.485 314 T CA -0.385 61.776 62.100 0.102 0.000 0.997 314 T CB 1.652 70.572 68.868 0.087 0.000 1.504 314 T HN 0.051 nan 8.240 nan 0.000 0.497 315 S N 0.398 116.136 115.700 0.063 0.000 2.780 315 S HA 0.285 4.757 4.470 0.003 0.000 0.248 315 S C -0.275 174.346 174.600 0.035 0.000 1.036 315 S CA -0.338 57.895 58.200 0.055 0.000 1.061 315 S CB 0.199 63.426 63.200 0.045 0.000 1.037 315 S HN 0.659 nan 8.310 nan 0.000 0.584 316 D N 3.255 123.669 120.400 0.022 0.000 2.336 316 D HA 0.337 4.979 4.640 0.003 0.000 0.249 316 D C -1.699 174.595 176.300 -0.011 0.000 1.213 316 D CA -2.015 51.984 54.000 -0.000 0.000 0.870 316 D CB 1.656 42.446 40.800 -0.016 0.000 1.076 316 D HN 0.022 nan 8.370 nan 0.000 0.483 317 P HA -0.160 nan 4.420 nan 0.000 0.216 317 P C 1.134 178.422 177.300 -0.021 0.000 1.150 317 P CA 1.148 64.242 63.100 -0.009 0.000 0.843 317 P CB 0.351 32.047 31.700 -0.008 0.000 0.787 318 K N -0.629 119.756 120.400 -0.025 0.000 2.097 318 K HA -0.023 4.299 4.320 0.003 0.000 0.205 318 K C 2.024 178.587 176.600 -0.063 0.000 1.050 318 K CA 0.962 57.234 56.287 -0.025 0.000 0.938 318 K CB -1.305 31.185 32.500 -0.018 0.000 0.718 318 K HN 0.124 nan 8.250 nan 0.000 0.442 319 V N 1.790 121.631 119.914 -0.120 0.000 2.323 319 V HA -0.168 3.954 4.120 0.003 0.000 0.244 319 V C 2.364 178.191 176.094 -0.445 0.000 1.041 319 V CA 1.274 63.403 62.300 -0.284 0.000 1.025 319 V CB -0.388 31.259 31.823 -0.293 0.000 0.656 319 V HN 0.154 nan 8.190 nan 0.000 0.451 320 I N -0.005 120.439 120.570 -0.211 0.000 2.208 320 I HA -0.308 3.864 4.170 0.003 0.000 0.245 320 I C 2.660 178.880 176.117 0.172 0.000 1.097 320 I CA 1.777 63.094 61.300 0.028 0.000 1.363 320 I CB -0.403 37.682 38.000 0.141 0.000 1.051 320 I HN 0.347 nan 8.210 nan 0.000 0.413 321 Q N 1.288 121.117 119.800 0.049 0.000 2.124 321 Q HA -0.276 4.066 4.340 0.003 0.000 0.202 321 Q C 1.934 177.983 176.000 0.081 0.000 0.977 321 Q CA 1.901 57.723 55.803 0.032 0.000 0.850 321 Q CB -0.163 28.577 28.738 0.003 0.000 0.901 321 Q HN 0.391 nan 8.270 nan 0.000 0.429 322 E N -1.189 119.069 120.200 0.096 0.000 2.106 322 E HA -0.173 4.179 4.350 0.003 0.000 0.192 322 E C 1.378 178.170 176.600 0.320 0.000 0.984 322 E CA 1.187 57.695 56.400 0.180 0.000 0.806 322 E CB -0.381 29.363 29.700 0.074 0.000 0.750 322 E HN 0.482 nan 8.360 nan 0.000 0.458 323 Y N -0.534 119.944 120.300 0.297 0.000 2.165 323 Y HA -0.136 4.415 4.550 0.003 0.000 0.286 323 Y C 1.966 178.057 175.900 0.319 0.000 1.155 323 Y CA 0.946 59.281 58.100 0.390 0.000 1.164 323 Y CB -0.918 37.734 38.460 0.319 0.000 0.978 323 Y HN 0.118 nan 8.280 nan 0.000 0.513 324 F N -1.044 119.076 119.950 0.283 0.000 2.451 324 F HA -0.171 4.358 4.527 0.003 0.000 0.299 324 F C 2.062 177.910 175.800 0.080 0.000 1.101 324 F CA 1.223 59.298 58.000 0.126 0.000 1.436 324 F CB -0.224 38.754 39.000 -0.036 0.000 1.074 324 F HN 0.204 nan 8.300 nan 0.000 0.553 325 H N -1.946 117.328 119.070 0.340 0.000 2.575 325 H HA 0.153 4.710 4.556 0.003 0.000 0.267 325 H C 2.086 177.510 175.328 0.159 0.000 0.966 325 H CA 1.438 57.617 56.048 0.218 0.000 1.165 325 H CB -0.142 29.720 29.762 0.166 0.000 1.433 325 H HN 0.270 nan 8.280 nan 0.000 0.544 326 T N -3.355 111.361 114.554 0.270 0.000 2.959 326 T HA 0.131 4.483 4.350 0.003 0.000 0.254 326 T C 0.498 175.138 174.700 -0.100 0.000 1.003 326 T CA -0.152 61.986 62.100 0.063 0.000 0.950 326 T CB 0.175 69.027 68.868 -0.026 0.000 1.090 326 T HN -0.068 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.392 120.300 0.153 0.000 2.660 327 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 327 Y CA 0.000 58.187 58.100 0.146 0.000 1.940 327 Y CB 0.000 38.519 38.460 0.099 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758