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_C DATA FIRST_RESID 4 DATA SEQUENCE LPNIVILATG GTIAXXXXXX XXXXXXXXXX XGVDTLINAV 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 -0.004 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 5 P HA 0.238 nan 4.420 nan 0.000 0.271 5 P C -1.075 176.222 177.300 -0.005 0.000 1.218 5 P CA -0.271 62.827 63.100 -0.004 0.000 0.780 5 P CB 0.711 32.410 31.700 -0.003 0.000 0.901 6 N N 2.903 121.600 118.700 -0.006 0.000 2.420 6 N HA 0.252 4.992 4.740 0.000 0.000 0.249 6 N C -0.306 175.198 175.510 -0.010 0.000 1.033 6 N CA -0.187 52.859 53.050 -0.008 0.000 0.944 6 N CB 0.681 39.164 38.487 -0.007 0.000 1.113 6 N HN 0.305 nan 8.380 nan 0.000 0.502 7 I N 2.518 123.080 120.570 -0.013 0.000 2.406 7 I HA 0.315 4.485 4.170 0.000 0.000 0.290 7 I C 0.087 176.191 176.117 -0.021 0.000 0.999 7 I CA -0.857 60.432 61.300 -0.018 0.000 1.124 7 I CB 1.656 39.645 38.000 -0.018 0.000 1.289 7 I HN -0.001 nan 8.210 nan 0.000 0.441 8 V N 7.196 127.093 119.914 -0.028 0.000 2.394 8 V HA 0.430 4.550 4.120 0.000 0.000 0.282 8 V C 0.317 176.385 176.094 -0.044 0.000 1.031 8 V CA -0.509 61.773 62.300 -0.030 0.000 0.881 8 V CB 1.994 33.799 31.823 -0.030 0.000 0.982 8 V HN 0.421 nan 8.190 nan 0.000 0.451 9 I N 5.922 126.470 120.570 -0.036 0.000 2.328 9 I HA 0.310 4.480 4.170 0.000 0.000 0.287 9 I C -0.669 175.425 176.117 -0.038 0.000 1.012 9 I CA -0.537 60.736 61.300 -0.044 0.000 1.195 9 I CB 1.460 39.442 38.000 -0.030 0.000 1.350 9 I HN 0.363 nan 8.210 nan 0.000 0.464 10 L N 7.158 128.342 121.223 -0.066 0.000 2.265 10 L HA 0.608 4.948 4.340 0.000 0.000 0.289 10 L C 0.157 177.011 176.870 -0.027 0.000 1.033 10 L CA -0.144 54.668 54.840 -0.048 0.000 0.814 10 L CB 1.141 43.131 42.059 -0.116 0.000 1.203 10 L HN 0.648 nan 8.230 nan 0.000 0.423 11 A N 2.648 125.488 122.820 0.034 0.000 2.290 11 A HA 0.584 4.904 4.320 0.000 0.000 0.310 11 A C 0.757 178.409 177.584 0.113 0.000 1.202 11 A CA 0.263 52.330 52.037 0.049 0.000 0.837 11 A CB 0.528 19.550 19.000 0.037 0.000 1.139 11 A HN 0.867 nan 8.150 nan 0.000 0.509 12 T N -0.842 113.769 114.554 0.095 0.000 2.958 12 T HA 0.553 4.903 4.350 0.000 0.000 0.256 12 T C 0.850 175.562 174.700 0.020 0.000 0.983 12 T CA 1.004 63.181 62.100 0.130 0.000 0.924 12 T CB 0.015 68.965 68.868 0.136 0.000 1.136 12 T HN 2.338 nan 8.240 nan 0.000 0.506 13 G N -0.358 108.440 108.800 -0.003 0.000 2.302 13 G HA2 0.495 4.455 3.960 0.000 0.000 0.264 13 G HA3 0.495 4.455 3.960 0.000 0.000 0.264 13 G C -0.048 174.842 174.900 -0.016 0.000 1.335 13 G CA -0.017 45.067 45.100 -0.027 0.000 0.982 13 G HN 1.740 nan 8.290 nan 0.000 0.473 14 G N -2.548 106.242 108.800 -0.017 0.000 2.662 14 G HA2 0.323 4.283 3.960 0.000 0.000 0.686 14 G HA3 0.323 4.283 3.960 0.000 0.000 0.686 14 G C 0.642 175.556 174.900 0.025 0.000 1.271 14 G CA 0.812 45.923 45.100 0.020 0.000 0.816 14 G HN 2.026 nan 8.290 nan 0.000 0.608 15 T N 0.083 114.659 114.554 0.036 0.000 3.160 15 T HA 0.102 4.452 4.350 0.000 0.000 0.257 15 T C 2.380 177.097 174.700 0.029 0.000 1.147 15 T CA 1.430 63.548 62.100 0.030 0.000 1.064 15 T CB -0.413 68.475 68.868 0.033 0.000 0.949 15 T HN 0.608 nan 8.240 nan 0.000 0.526 16 I N 0.714 121.305 120.570 0.035 0.000 2.394 16 I HA 0.092 4.262 4.170 0.000 0.000 0.251 16 I C 1.365 177.495 176.117 0.021 0.000 1.136 16 I CA 0.212 61.531 61.300 0.030 0.000 1.425 16 I CB -0.325 37.696 38.000 0.036 0.000 1.079 16 I HN 0.261 nan 8.210 nan 0.000 0.425 36 V N 0.429 120.347 119.914 0.006 0.000 2.719 36 V HA 0.058 4.178 4.120 0.000 0.000 0.252 36 V C 1.880 177.975 176.094 0.003 0.000 1.065 36 V CA 2.723 65.026 62.300 0.006 0.000 1.086 36 V CB -0.575 31.254 31.823 0.010 0.000 0.700 36 V HN 0.629 nan 8.190 nan 0.000 0.467 37 D N 0.378 120.779 120.400 0.002 0.000 2.091 37 D HA -0.142 4.498 4.640 0.000 0.000 0.199 37 D C 2.167 178.467 176.300 0.000 0.000 0.980 37 D CA 2.016 56.017 54.000 0.001 0.000 0.831 37 D CB -0.483 40.318 40.800 0.000 0.000 0.987 37 D HN 0.653 nan 8.370 nan 0.000 0.460 38 T N 0.467 115.021 114.554 0.000 0.000 2.881 38 T HA -0.129 4.221 4.350 0.000 0.000 0.270 38 T C 2.131 176.832 174.700 0.001 0.000 1.068 38 T CA 0.434 62.534 62.100 0.000 0.000 1.131 38 T CB -0.393 68.475 68.868 0.001 0.000 0.871 38 T HN 0.011 nan 8.240 nan 0.000 0.479 39 L N 0.993 122.217 121.223 0.002 0.000 2.017 39 L HA 0.153 4.493 4.340 0.000 0.000 0.208 39 L C 2.359 179.229 176.870 0.000 0.000 1.073 39 L CA 1.548 56.389 54.840 0.002 0.000 0.745 39 L CB -0.553 41.508 42.059 0.003 0.000 0.894 39 L HN 0.260 nan 8.230 nan 0.000 0.432 40 I N 0.051 120.621 120.570 -0.001 0.000 2.286 40 I HA -0.251 3.919 4.170 0.000 0.000 0.248 40 I C 1.738 177.854 176.117 -0.002 0.000 1.115 40 I CA 1.056 62.354 61.300 -0.003 0.000 1.392 40 I CB -0.514 37.484 38.000 -0.003 0.000 1.065 40 I HN 0.405 nan 8.210 nan 0.000 0.418 41 N N 0.911 119.610 118.700 -0.001 0.000 2.446 41 N HA 0.026 4.766 4.740 0.000 0.000 0.179 41 N C 1.743 177.253 175.510 -0.001 0.000 1.054 41 N CA 0.976 54.025 53.050 -0.001 0.000 0.905 41 N CB 0.131 38.617 38.487 -0.001 0.000 0.973 41 N HN 0.289 nan 8.380 nan 0.000 0.448 42 A N 0.172 122.992 122.820 -0.000 0.000 2.119 42 A HA 0.055 4.375 4.320 0.000 0.000 0.216 42 A C 1.113 178.697 177.584 0.000 0.000 1.152 42 A CA 0.543 52.580 52.037 0.000 0.000 0.708 42 A CB 0.307 19.308 19.000 0.002 0.000 0.805 42 A HN 0.080 nan 8.150 nan 0.000 0.460 43 V N 0.232 120.146 119.914 -0.001 0.000 2.554 43 V HA 0.324 4.444 4.120 0.000 0.000 0.258 43 V C -2.569 173.523 176.094 -0.003 0.000 0.919 43 V CA -1.243 61.056 62.300 -0.002 0.000 0.910 43 V CB 1.432 33.254 31.823 -0.002 0.000 1.100 43 V HN 0.166 nan 8.190 nan 0.000 0.491 44 P HA -0.096 nan 4.420 nan 0.000 0.223 44 P C 1.165 178.463 177.300 -0.004 0.000 1.144 44 P CA 1.089 64.188 63.100 -0.003 0.000 0.783 44 P CB 0.385 32.084 31.700 -0.002 0.000 0.771 45 E N -0.681 119.516 120.200 -0.004 0.000 2.267 45 E HA -0.140 4.210 4.350 0.000 0.000 0.197 45 E C 1.852 178.449 176.600 -0.006 0.000 0.998 45 E CA 1.037 57.434 56.400 -0.005 0.000 0.830 45 E CB -1.130 28.567 29.700 -0.005 0.000 0.751 45 E HN 0.239 nan 8.360 nan 0.000 0.491 46 V N -0.950 118.960 119.914 -0.006 0.000 2.626 46 V HA -0.187 3.933 4.120 0.000 0.000 0.252 46 V C 1.632 177.722 176.094 -0.007 0.000 1.067 46 V CA 1.438 63.733 62.300 -0.008 0.000 1.081 46 V CB -0.399 31.419 31.823 -0.009 0.000 0.686 46 V HN 0.089 nan 8.190 nan 0.000 0.468 47 K N 0.629 121.025 120.400 -0.006 0.000 2.362 47 K HA -0.046 4.274 4.320 0.000 0.000 0.200 47 K C 1.989 178.586 176.600 -0.006 0.000 1.046 47 K CA 1.252 57.536 56.287 -0.006 0.000 0.952 47 K CB -0.167 32.331 32.500 -0.005 0.000 0.753 47 K HN 0.544 nan 8.250 nan 0.000 0.466 48 K N -0.090 120.306 120.400 -0.006 0.000 2.361 48 K HA 0.034 4.354 4.320 0.000 0.000 0.196 48 K C 1.191 177.787 176.600 -0.007 0.000 1.039 48 K CA 0.288 56.571 56.287 -0.006 0.000 1.001 48 K CB 0.312 32.808 32.500 -0.005 0.000 0.795 48 K HN -0.044 nan 8.250 nan 0.000 0.495 49 L N -0.143 121.076 121.223 -0.008 0.000 2.463 49 L HA 0.217 4.557 4.340 0.000 0.000 0.219 49 L C 0.375 177.240 176.870 -0.008 0.000 1.088 49 L CA 0.292 55.127 54.840 -0.008 0.000 0.849 49 L CB 0.386 42.439 42.059 -0.010 0.000 1.012 49 L HN 0.027 nan 8.230 nan 0.000 0.468 50 A N -1.166 121.650 122.820 -0.007 0.000 2.544 50 A HA 0.480 4.800 4.320 0.000 0.000 0.291 50 A C -1.230 176.350 177.584 -0.007 0.000 1.055 50 A CA -0.669 51.363 52.037 -0.007 0.000 0.651 50 A CB 0.309 19.304 19.000 -0.008 0.000 1.296 50 A HN -0.039 nan 8.150 nan 0.000 0.431 51 N N 0.336 119.032 118.700 -0.007 0.000 2.521 51 N HA 0.444 5.184 4.740 0.000 0.000 0.236 51 N C -0.341 175.165 175.510 -0.008 0.000 1.067 51 N CA 0.150 53.196 53.050 -0.006 0.000 0.939 51 N CB 0.863 39.347 38.487 -0.005 0.000 1.201 51 N HN 1.163 nan 8.380 nan 0.000 0.511 52 V N 0.834 120.744 119.914 -0.008 0.000 2.716 52 V HA 0.706 4.826 4.120 0.000 0.000 0.304 52 V C -0.450 175.639 176.094 -0.008 0.000 1.053 52 V CA -0.600 61.694 62.300 -0.010 0.000 0.984 52 V CB 1.368 33.184 31.823 -0.011 0.000 1.021 52 V HN 0.422 nan 8.190 nan 0.000 0.467 53 K N 3.016 123.410 120.400 -0.010 0.000 2.507 53 K HA 0.726 5.046 4.320 0.000 0.000 0.252 53 K C -0.017 176.579 176.600 -0.007 0.000 0.943 53 K CA 0.174 56.456 56.287 -0.007 0.000 0.808 53 K CB 1.993 34.489 32.500 -0.006 0.000 1.142 53 K HN 1.162 nan 8.250 nan 0.000 0.426 54 G N 1.292 110.089 108.800 -0.003 0.000 2.389 54 G HA2 0.505 4.465 3.960 0.000 0.000 0.317 54 G HA3 0.505 4.465 3.960 0.000 0.000 0.317 54 G C -1.129 173.775 174.900 0.007 0.000 1.137 54 G CA -0.271 44.829 45.100 -0.001 0.000 0.870 54 G HN 0.559 nan 8.290 nan 0.000 0.496 55 E N 0.565 120.774 120.200 0.014 0.000 2.278 55 E HA 0.265 4.615 4.350 0.000 0.000 0.272 55 E C -1.161 175.471 176.600 0.054 0.000 0.890 55 E CA -0.722 55.697 56.400 0.032 0.000 0.770 55 E CB 1.880 31.602 29.700 0.038 0.000 1.212 55 E HN 0.321 nan 8.360 nan 0.000 0.415 56 Q N 3.840 123.671 119.800 0.051 0.000 2.314 56 Q HA 0.204 4.544 4.340 0.000 0.000 0.257 56 Q C -0.609 175.448 176.000 0.096 0.000 0.975 56 Q CA 0.113 55.951 55.803 0.058 0.000 0.933 56 Q CB 0.566 29.315 28.738 0.018 0.000 1.195 56 Q HN 0.679 nan 8.270 nan 0.000 0.426 57 F N 2.207 122.144 119.950 -0.022 0.000 2.383 57 F HA 0.276 4.802 4.527 -0.000 0.000 0.287 57 F C 0.249 176.036 175.800 -0.021 0.000 1.069 57 F CA 0.926 58.914 58.000 -0.020 0.000 1.402 57 F CB 0.507 39.495 39.000 -0.020 0.000 1.116 57 F HN 0.587 nan 8.300 nan 0.000 0.549 58 S N -0.568 115.123 115.700 -0.016 0.000 2.683 58 S HA 0.379 4.849 4.470 0.000 0.000 0.269 58 S C -1.468 173.123 174.600 -0.015 0.000 1.165 58 S CA -0.858 57.278 58.200 -0.108 0.000 0.840 58 S CB 1.380 64.507 63.200 -0.122 0.000 1.169 58 S HN 0.178 nan 8.310 nan 0.000 0.490 59 N N 0.339 119.018 118.700 -0.036 0.000 2.839 59 N HA 0.487 5.227 4.740 0.000 0.000 0.230 59 N C -0.935 174.557 175.510 -0.031 0.000 1.388 59 N CA -0.175 52.861 53.050 -0.023 0.000 0.747 59 N CB 0.668 39.142 38.487 -0.022 0.000 1.411 59 N HN 0.926 nan 8.380 nan 0.000 0.556 60 M N 0.258 119.836 119.600 -0.036 0.000 2.622 60 M HA 0.798 5.278 4.480 0.000 0.000 0.276 60 M C -1.132 175.137 176.300 -0.051 0.000 1.265 60 M CA -1.154 54.122 55.300 -0.039 0.000 0.850 60 M CB 1.519 34.095 32.600 -0.039 0.000 1.720 60 M HN 0.103 nan 8.290 nan 0.000 0.465 61 A N 1.314 124.113 122.820 -0.035 0.000 2.445 61 A HA 0.412 4.732 4.320 0.000 0.000 0.242 61 A C 1.147 178.704 177.584 -0.045 0.000 1.075 61 A CA 0.173 52.193 52.037 -0.029 0.000 0.777 61 A CB 0.127 19.121 19.000 -0.009 0.000 1.013 61 A HN 1.150 nan 8.150 nan 0.000 0.493 62 S N 0.934 116.608 115.700 -0.043 0.000 2.442 62 S HA -0.175 4.295 4.470 0.000 0.000 0.236 62 S C 1.344 175.960 174.600 0.027 0.000 1.007 62 S CA 1.328 59.510 58.200 -0.031 0.000 0.965 62 S CB -0.334 62.922 63.200 0.093 0.000 0.773 62 S HN 0.853 nan 8.310 nan 0.000 0.504 63 E N 1.547 121.760 120.200 0.023 0.000 2.409 63 E HA -0.083 4.267 4.350 0.000 0.000 0.198 63 E C 0.580 177.185 176.600 0.009 0.000 1.024 63 E CA 0.645 57.057 56.400 0.021 0.000 0.861 63 E CB -0.516 29.192 29.700 0.013 0.000 0.788 63 E HN 0.545 nan 8.360 nan 0.000 0.521 64 N N 0.350 119.050 118.700 -0.001 0.000 2.214 64 N HA 0.102 4.842 4.740 0.000 0.000 0.214 64 N C -0.264 175.242 175.510 -0.006 0.000 1.132 64 N CA -0.178 52.869 53.050 -0.006 0.000 0.856 64 N CB 0.263 38.742 38.487 -0.013 0.000 1.020 64 N HN 0.157 nan 8.380 nan 0.000 0.509 65 M N 1.601 121.202 119.600 0.002 0.000 2.200 65 M HA 0.079 4.559 4.480 0.000 0.000 0.355 65 M C 0.288 176.595 176.300 0.011 0.000 1.283 65 M CA -0.005 55.302 55.300 0.012 0.000 1.124 65 M CB 0.515 33.141 32.600 0.044 0.000 1.625 65 M HN 0.084 nan 8.290 nan 0.000 0.463 66 T N 1.243 115.797 114.554 0.001 0.000 2.950 66 T HA 0.642 4.992 4.350 0.000 0.000 0.288 66 T C 1.071 175.745 174.700 -0.043 0.000 1.035 66 T CA -0.549 61.544 62.100 -0.012 0.000 1.028 66 T CB 1.383 70.245 68.868 -0.009 0.000 1.109 66 T HN 0.700 nan 8.240 nan 0.000 0.514 67 G N 0.345 109.115 108.800 -0.050 0.000 2.450 67 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 67 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 67 G C 0.973 175.799 174.900 -0.123 0.000 1.130 67 G CA 0.655 45.693 45.100 -0.103 0.000 0.760 67 G HN 0.783 nan 8.290 nan 0.000 0.557 68 D N -0.089 120.279 120.400 -0.054 0.000 2.224 68 D HA -0.023 4.617 4.640 0.000 0.000 0.205 68 D C 2.688 178.977 176.300 -0.018 0.000 0.965 68 D CA 0.356 54.338 54.000 -0.030 0.000 0.852 68 D CB 0.025 40.821 40.800 -0.006 0.000 0.947 68 D HN 0.256 nan 8.370 nan 0.000 0.494 69 V N 0.460 120.369 119.914 -0.008 0.000 2.488 69 V HA -0.133 3.987 4.120 0.000 0.000 0.246 69 V C 2.594 178.743 176.094 0.091 0.000 1.046 69 V CA 0.721 63.065 62.300 0.073 0.000 1.053 69 V CB -0.221 31.647 31.823 0.076 0.000 0.679 69 V HN 0.037 nan 8.190 nan 0.000 0.458 70 V N 0.036 119.900 119.914 -0.083 0.000 2.407 70 V HA -0.226 3.894 4.120 0.000 0.000 0.248 70 V C 2.396 178.261 176.094 -0.382 0.000 1.055 70 V CA 1.927 64.073 62.300 -0.258 0.000 1.049 70 V CB -0.542 30.982 31.823 -0.498 0.000 0.662 70 V HN 0.509 nan 8.190 nan 0.000 0.455 71 L N 0.323 121.334 121.223 -0.354 0.000 2.046 71 L HA -0.171 4.169 4.340 0.000 0.000 0.208 71 L C 2.383 179.264 176.870 0.018 0.000 1.077 71 L CA 1.985 56.736 54.840 -0.149 0.000 0.747 71 L CB -0.691 41.350 42.059 -0.029 0.000 0.896 71 L HN 0.225 nan 8.230 nan 0.000 0.432 72 K N -0.933 119.508 120.400 0.068 0.000 2.097 72 K HA -0.167 4.153 4.320 0.000 0.000 0.205 72 K C 2.020 178.714 176.600 0.156 0.000 1.050 72 K CA 1.475 57.865 56.287 0.171 0.000 0.938 72 K CB -0.446 32.213 32.500 0.265 0.000 0.718 72 K HN 0.261 nan 8.250 nan 0.000 0.442 73 L N 1.035 122.267 121.223 0.015 0.000 2.046 73 L HA -0.165 4.175 4.340 0.000 0.000 0.208 73 L C 2.385 179.139 176.870 -0.193 0.000 1.077 73 L CA 1.752 56.325 54.840 -0.446 0.000 0.747 73 L CB -0.769 40.996 42.059 -0.489 0.000 0.896 73 L HN 0.049 nan 8.230 nan 0.000 0.432 74 S N -1.112 114.571 115.700 -0.030 0.000 2.359 74 S HA -0.261 4.209 4.470 0.000 0.000 0.224 74 S C 1.955 176.587 174.600 0.054 0.000 1.035 74 S CA 1.710 59.959 58.200 0.081 0.000 1.018 74 S CB -0.254 63.113 63.200 0.278 0.000 0.876 74 S HN 0.701 nan 8.310 nan 0.000 0.448 75 Q N -0.085 119.752 119.800 0.062 0.000 2.124 75 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 75 Q C 2.407 178.427 176.000 0.034 0.000 0.977 75 Q CA 1.417 57.255 55.803 0.057 0.000 0.850 75 Q CB -0.208 28.573 28.738 0.073 0.000 0.901 75 Q HN 0.315 nan 8.270 nan 0.000 0.429 76 R N 0.731 121.243 120.500 0.020 0.000 2.075 76 R HA -0.094 4.246 4.340 0.000 0.000 0.232 76 R C 1.908 178.192 176.300 -0.027 0.000 1.126 76 R CA 1.278 57.385 56.100 0.012 0.000 0.963 76 R CB -0.722 29.591 30.300 0.022 0.000 0.858 76 R HN 0.103 nan 8.270 nan 0.000 0.435 77 V N 1.529 121.405 119.914 -0.063 0.000 2.427 77 V HA -0.203 3.917 4.120 0.000 0.000 0.248 77 V C 2.036 178.117 176.094 -0.022 0.000 1.051 77 V CA 1.952 64.216 62.300 -0.059 0.000 1.048 77 V CB -0.658 31.119 31.823 -0.075 0.000 0.666 77 V HN 0.400 nan 8.190 nan 0.000 0.456 78 N N -0.069 118.630 118.700 -0.002 0.000 2.166 78 N HA -0.196 4.544 4.740 0.000 0.000 0.186 78 N C 1.947 177.460 175.510 0.005 0.000 1.019 78 N CA 1.570 54.624 53.050 0.007 0.000 0.856 78 N CB -0.043 38.455 38.487 0.019 0.000 0.993 78 N HN 0.646 nan 8.380 nan 0.000 0.426 79 E N 0.614 120.818 120.200 0.007 0.000 2.047 79 E HA -0.077 4.273 4.350 0.000 0.000 0.191 79 E C 2.154 178.755 176.600 0.003 0.000 0.987 79 E CA 0.568 56.974 56.400 0.009 0.000 0.799 79 E CB 0.048 29.758 29.700 0.017 0.000 0.752 79 E HN 0.247 nan 8.360 nan 0.000 0.449 80 L N 0.629 121.850 121.223 -0.004 0.000 2.017 80 L HA -0.185 4.155 4.340 0.000 0.000 0.208 80 L C 2.481 179.345 176.870 -0.010 0.000 1.073 80 L CA 0.857 55.692 54.840 -0.009 0.000 0.745 80 L CB -0.293 41.754 42.059 -0.020 0.000 0.894 80 L HN 0.257 nan 8.230 nan 0.000 0.432 81 L N -0.472 120.744 121.223 -0.012 0.000 2.456 81 L HA -0.105 4.235 4.340 0.000 0.000 0.224 81 L C 2.538 179.406 176.870 -0.005 0.000 1.148 81 L CA 0.473 55.307 54.840 -0.009 0.000 0.825 81 L CB -0.581 41.473 42.059 -0.009 0.000 0.937 81 L HN 0.234 nan 8.230 nan 0.000 0.450 82 A N -0.066 122.752 122.820 -0.002 0.000 2.119 82 A HA -0.002 4.318 4.320 0.000 0.000 0.216 82 A C 1.157 178.740 177.584 -0.001 0.000 1.152 82 A CA 0.162 52.198 52.037 -0.001 0.000 0.708 82 A CB -0.139 18.862 19.000 0.002 0.000 0.805 82 A HN 0.264 nan 8.150 nan 0.000 0.460 83 R N 0.851 121.350 120.500 -0.002 0.000 2.390 83 R HA 0.222 4.562 4.340 0.000 0.000 0.291 83 R C -0.335 175.964 176.300 -0.003 0.000 1.070 83 R CA -0.193 55.906 56.100 -0.002 0.000 1.014 83 R CB 0.541 30.840 30.300 -0.001 0.000 1.007 83 R HN 0.227 nan 8.270 nan 0.000 0.466 84 D N 1.397 121.796 120.400 -0.002 0.000 2.348 84 D HA -0.117 4.524 4.640 0.000 0.000 0.216 84 D C 0.487 176.785 176.300 -0.003 0.000 0.970 84 D CA 1.026 55.024 54.000 -0.002 0.000 0.889 84 D CB 0.160 40.959 40.800 -0.002 0.000 0.912 84 D HN 0.594 nan 8.370 nan 0.000 0.524 85 D N 0.303 120.701 120.400 -0.003 0.000 2.388 85 D HA 0.001 4.641 4.640 0.000 0.000 0.221 85 D C 0.004 176.301 176.300 -0.005 0.000 1.133 85 D CA -0.170 53.828 54.000 -0.003 0.000 0.831 85 D CB 0.353 41.151 40.800 -0.003 0.000 0.962 85 D HN -0.135 nan 8.370 nan 0.000 0.502 86 V N 1.281 121.191 119.914 -0.006 0.000 2.483 86 V HA 0.153 4.273 4.120 0.000 0.000 0.297 86 V C 0.158 176.247 176.094 -0.008 0.000 1.027 86 V CA -0.678 61.617 62.300 -0.009 0.000 0.855 86 V CB 2.123 33.940 31.823 -0.011 0.000 0.995 86 V HN -0.065 nan 8.190 nan 0.000 0.424 87 D N 3.186 123.582 120.400 -0.008 0.000 2.355 87 D HA 0.276 4.916 4.640 0.000 0.000 0.206 87 D C 0.806 177.102 176.300 -0.007 0.000 1.010 87 D CA 1.045 55.042 54.000 -0.006 0.000 0.875 87 D CB 1.634 42.431 40.800 -0.004 0.000 0.966 87 D HN 0.727 nan 8.370 nan 0.000 0.512 88 G N -0.306 108.487 108.800 -0.013 0.000 2.523 88 G HA2 0.449 4.409 3.960 0.000 0.000 0.291 88 G HA3 0.449 4.409 3.960 0.000 0.000 0.291 88 G C -1.812 173.068 174.900 -0.033 0.000 1.450 88 G CA -0.459 44.630 45.100 -0.018 0.000 0.790 88 G HN -0.066 nan 8.290 nan 0.000 0.496 89 V N -0.261 119.623 119.914 -0.049 0.000 2.789 89 V HA 0.714 4.834 4.120 0.000 0.000 0.311 89 V C -0.491 175.537 176.094 -0.111 0.000 1.073 89 V CA -0.749 61.502 62.300 -0.081 0.000 0.921 89 V CB 1.952 33.714 31.823 -0.101 0.000 1.009 89 V HN 0.695 nan 8.190 nan 0.000 0.426 90 V N 5.483 125.324 119.914 -0.121 0.000 2.487 90 V HA 0.551 4.671 4.120 0.000 0.000 0.298 90 V C -0.458 175.516 176.094 -0.200 0.000 1.028 90 V CA -0.382 61.834 62.300 -0.140 0.000 0.860 90 V CB 1.826 33.602 31.823 -0.080 0.000 0.991 90 V HN 0.680 nan 8.190 nan 0.000 0.427 91 I N 4.361 124.735 120.570 -0.326 0.000 2.389 91 I HA 0.378 4.548 4.170 0.000 0.000 0.288 91 I C 0.472 176.484 176.117 -0.175 0.000 0.999 91 I CA -0.388 60.689 61.300 -0.373 0.000 1.129 91 I CB 2.178 39.661 38.000 -0.860 0.000 1.288 91 I HN 0.679 nan 8.210 nan 0.000 0.444 92 T N 2.304 116.831 114.554 -0.046 0.000 2.856 92 T HA 0.410 4.760 4.350 0.000 0.000 0.292 92 T C -0.428 174.367 174.700 0.159 0.000 0.980 92 T CA -0.380 61.749 62.100 0.050 0.000 1.091 92 T CB 1.392 70.278 68.868 0.029 0.000 0.936 92 T HN 0.569 nan 8.240 nan 0.000 0.503 93 H N 0.486 119.610 119.070 0.090 0.000 3.017 93 H HA 0.477 5.033 4.556 -0.000 0.000 0.346 93 H C 0.062 175.452 175.328 0.103 0.000 1.286 93 H CA -0.368 55.760 56.048 0.133 0.000 1.120 93 H CB 1.766 31.689 29.762 0.268 0.000 1.860 93 H HN 1.021 nan 8.280 nan 0.000 0.542 94 G N 0.162 109.063 108.800 0.168 0.000 2.527 94 G HA2 0.201 4.161 3.960 0.000 0.000 0.248 94 G HA3 0.201 4.161 3.960 0.000 0.000 0.248 94 G C 1.129 176.237 174.900 0.347 0.000 1.231 94 G CA 0.278 45.493 45.100 0.192 0.000 0.838 94 G HN 0.665 nan 8.290 nan 0.000 0.570 95 T N -1.138 113.572 114.554 0.259 0.000 2.904 95 T HA -0.111 4.239 4.350 0.000 0.000 0.267 95 T C 1.517 176.406 174.700 0.314 0.000 1.059 95 T CA 1.613 63.922 62.100 0.348 0.000 1.137 95 T CB -0.152 68.948 68.868 0.388 0.000 0.879 95 T HN 0.346 nan 8.240 nan 0.000 0.467 96 D N 2.382 122.900 120.400 0.197 0.000 2.133 96 D HA -0.079 4.561 4.640 0.000 0.000 0.195 96 D C 2.036 178.410 176.300 0.123 0.000 0.997 96 D CA 2.147 56.222 54.000 0.125 0.000 0.840 96 D CB -0.479 40.370 40.800 0.081 0.000 0.947 96 D HN 0.737 nan 8.370 nan 0.000 0.452 97 T N -2.541 112.116 114.554 0.172 0.000 3.200 97 T HA 0.212 4.563 4.350 0.000 0.000 0.284 97 T C 1.437 176.161 174.700 0.039 0.000 1.009 97 T CA -0.231 61.941 62.100 0.121 0.000 0.907 97 T CB 0.199 69.143 68.868 0.127 0.000 1.120 97 T HN -0.076 nan 8.240 nan 0.000 0.534 98 V N 2.670 122.578 119.914 -0.009 0.000 2.469 98 V HA -0.198 3.922 4.120 0.000 0.000 0.251 98 V C 2.585 178.433 176.094 -0.411 0.000 1.064 98 V CA 2.652 64.689 62.300 -0.438 0.000 1.066 98 V CB -0.421 31.260 31.823 -0.236 0.000 0.667 98 V HN 0.822 nan 8.190 nan 0.000 0.461 99 E N -0.921 119.188 120.200 -0.152 0.000 2.268 99 E HA -0.261 4.089 4.350 0.000 0.000 0.195 99 E C 1.833 178.230 176.600 -0.338 0.000 0.995 99 E CA 1.577 57.864 56.400 -0.189 0.000 0.836 99 E CB -0.270 29.418 29.700 -0.022 0.000 0.763 99 E HN 0.762 nan 8.360 nan 0.000 0.491 100 E N 0.977 121.029 120.200 -0.246 0.000 2.042 100 E HA -0.047 4.303 4.350 0.000 0.000 0.189 100 E C 2.224 178.747 176.600 -0.129 0.000 0.974 100 E CA 1.089 57.388 56.400 -0.168 0.000 0.806 100 E CB 0.112 29.768 29.700 -0.072 0.000 0.769 100 E HN 0.149 nan 8.360 nan 0.000 0.451 101 S N 1.000 116.572 115.700 -0.213 0.000 2.368 101 S HA -0.176 4.294 4.470 0.000 0.000 0.225 101 S C 2.129 176.522 174.600 -0.344 0.000 1.030 101 S CA 1.045 59.122 58.200 -0.205 0.000 0.999 101 S CB -0.224 62.864 63.200 -0.187 0.000 0.844 101 S HN 0.360 nan 8.310 nan 0.000 0.459 102 A N 0.410 122.756 122.820 -0.789 0.000 1.902 102 A HA -0.114 4.206 4.320 0.000 0.000 0.217 102 A C 1.988 179.473 177.584 -0.165 0.000 1.181 102 A CA 1.465 52.983 52.037 -0.867 0.000 0.623 102 A CB -0.846 17.582 19.000 -0.952 0.000 0.818 102 A HN 0.559 nan 8.150 nan 0.000 0.443 103 Y N -1.133 119.027 120.300 -0.234 0.000 2.373 103 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 103 Y C 1.806 177.714 175.900 0.013 0.000 1.129 103 Y CA 0.755 58.799 58.100 -0.093 0.000 1.226 103 Y CB -0.515 37.845 38.460 -0.167 0.000 1.000 103 Y HN 0.348 nan 8.280 nan 0.000 0.549 104 F N -0.376 119.471 119.950 -0.171 0.000 2.113 104 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 104 F C 1.803 177.518 175.800 -0.141 0.000 1.103 104 F CA 1.528 59.401 58.000 -0.211 0.000 1.248 104 F CB -0.509 38.418 39.000 -0.123 0.000 0.999 104 F HN 0.014 nan 8.300 nan 0.000 0.475 105 L N -0.296 121.080 121.223 0.254 0.000 2.141 105 L HA -0.185 4.155 4.340 0.000 0.000 0.209 105 L C 2.309 179.240 176.870 0.102 0.000 1.094 105 L CA 1.694 56.662 54.840 0.212 0.000 0.763 105 L CB -1.257 40.991 42.059 0.316 0.000 0.908 105 L HN 0.234 nan 8.230 nan 0.000 0.437 106 H N -0.614 118.446 119.070 -0.017 0.000 2.422 106 H HA -0.137 4.420 4.556 0.000 0.000 0.298 106 H C 1.850 177.141 175.328 -0.061 0.000 1.098 106 H CA 1.747 57.782 56.048 -0.022 0.000 1.315 106 H CB 0.080 29.856 29.762 0.023 0.000 1.382 106 H HN 0.279 nan 8.280 nan 0.000 0.523 107 L N -0.906 120.189 121.223 -0.215 0.000 2.513 107 L HA 0.094 4.434 4.340 0.000 0.000 0.222 107 L C 1.838 178.601 176.870 -0.177 0.000 1.096 107 L CA 1.005 55.694 54.840 -0.252 0.000 0.857 107 L CB 0.227 41.969 42.059 -0.528 0.000 1.026 107 L HN 0.404 nan 8.230 nan 0.000 0.469 108 T N -4.716 109.724 114.554 -0.190 0.000 2.985 108 T HA 0.201 4.551 4.350 0.000 0.000 0.254 108 T C 0.577 175.262 174.700 -0.025 0.000 1.021 108 T CA -0.121 61.908 62.100 -0.118 0.000 0.957 108 T CB 0.101 68.864 68.868 -0.176 0.000 1.047 108 T HN -0.106 nan 8.240 nan 0.000 0.511 109 V N 3.576 123.487 119.914 -0.005 0.000 2.427 109 V HA 0.276 4.396 4.120 0.000 0.000 0.268 109 V C 0.344 176.440 176.094 0.003 0.000 1.046 109 V CA -0.600 61.709 62.300 0.014 0.000 0.970 109 V CB 0.727 32.570 31.823 0.034 0.000 1.001 109 V HN 0.308 nan 8.190 nan 0.000 0.476 110 K N 3.417 123.818 120.400 0.001 0.000 3.192 110 K HA 0.329 4.649 4.320 0.000 0.000 0.269 110 K C 0.072 176.671 176.600 -0.001 0.000 1.270 110 K CA 0.152 56.436 56.287 -0.005 0.000 1.249 110 K CB 0.531 33.026 32.500 -0.008 0.000 1.528 110 K HN 0.558 nan 8.250 nan 0.000 0.360 111 S N -0.252 115.452 115.700 0.006 0.000 2.588 111 S HA 0.254 4.725 4.470 0.000 0.000 0.275 111 S C -0.129 174.481 174.600 0.017 0.000 1.130 111 S CA -0.568 57.637 58.200 0.007 0.000 0.855 111 S CB 1.798 65.001 63.200 0.005 0.000 1.116 111 S HN 0.226 nan 8.310 nan 0.000 0.472 112 D N 1.226 121.633 120.400 0.012 0.000 2.271 112 D HA 0.208 4.849 4.640 0.000 0.000 0.206 112 D C 0.032 176.341 176.300 0.015 0.000 0.967 112 D CA 0.687 54.697 54.000 0.017 0.000 0.867 112 D CB 0.234 41.038 40.800 0.007 0.000 0.960 112 D HN 0.442 nan 8.370 nan 0.000 0.509 113 K N 1.364 121.769 120.400 0.009 0.000 2.436 113 K HA 0.134 4.454 4.320 0.000 0.000 0.275 113 K C -2.436 174.170 176.600 0.010 0.000 0.999 113 K CA -1.199 55.092 56.287 0.006 0.000 0.980 113 K CB 0.297 32.797 32.500 0.000 0.000 0.919 113 K HN -0.001 nan 8.250 nan 0.000 0.484 114 P HA -0.005 nan 4.420 nan 0.000 0.267 114 P C -1.033 176.272 177.300 0.007 0.000 1.205 114 P CA -0.072 63.039 63.100 0.019 0.000 0.765 114 P CB 0.588 32.304 31.700 0.027 0.000 0.828 115 V N 5.235 125.161 119.914 0.021 0.000 2.407 115 V HA 0.287 4.408 4.120 0.000 0.000 0.291 115 V C -0.144 175.969 176.094 0.032 0.000 1.018 115 V CA -0.527 61.772 62.300 -0.001 0.000 0.842 115 V CB 2.040 33.882 31.823 0.032 0.000 0.996 115 V HN 0.199 nan 8.190 nan 0.000 0.426 116 V N 5.486 125.380 119.914 -0.033 0.000 2.444 116 V HA 0.513 4.633 4.120 0.000 0.000 0.294 116 V C -0.581 175.479 176.094 -0.057 0.000 1.022 116 V CA -0.585 61.724 62.300 0.015 0.000 0.850 116 V CB 1.616 33.444 31.823 0.007 0.000 0.992 116 V HN 0.625 nan 8.190 nan 0.000 0.426 117 F N 3.633 123.554 119.950 -0.049 0.000 2.396 117 F HA 0.661 5.188 4.527 -0.000 0.000 0.343 117 F C 0.267 176.017 175.800 -0.085 0.000 1.104 117 F CA -0.157 57.802 58.000 -0.068 0.000 1.161 117 F CB 1.773 40.705 39.000 -0.114 0.000 1.146 117 F HN 0.316 nan 8.300 nan 0.000 0.522 118 V N 2.688 122.650 119.914 0.080 0.000 2.962 118 V HA 0.957 5.077 4.120 0.000 0.000 0.313 118 V C -1.106 175.011 176.094 0.038 0.000 1.099 118 V CA -0.389 61.921 62.300 0.018 0.000 0.971 118 V CB 1.739 33.558 31.823 -0.006 0.000 1.028 118 V HN 1.005 nan 8.190 nan 0.000 0.430 119 A N 3.934 126.752 122.820 -0.002 0.000 2.568 119 A HA 1.069 5.389 4.320 0.000 0.000 0.291 119 A C -0.965 176.641 177.584 0.037 0.000 1.159 119 A CA -0.242 51.818 52.037 0.038 0.000 0.679 119 A CB 1.570 20.600 19.000 0.050 0.000 1.285 119 A HN 2.279 nan 8.150 nan 0.000 0.428 120 A N -0.492 122.371 122.820 0.071 0.000 2.455 120 A HA 0.623 4.943 4.320 0.000 0.000 0.300 120 A C -0.022 177.622 177.584 0.098 0.000 1.040 120 A CA -0.445 51.635 52.037 0.072 0.000 0.697 120 A CB 1.057 20.087 19.000 0.049 0.000 1.265 120 A HN 0.713 nan 8.150 nan 0.000 0.407 121 M N 0.528 120.189 119.600 0.103 0.000 2.514 121 M HA 0.143 4.623 4.480 0.000 0.000 0.258 121 M C 0.613 176.952 176.300 0.064 0.000 1.119 121 M CA 1.098 56.459 55.300 0.100 0.000 1.111 121 M CB -0.627 32.038 32.600 0.107 0.000 1.390 121 M HN 0.694 nan 8.290 nan 0.000 0.475 122 R N 0.722 121.253 120.500 0.052 0.000 2.637 122 R HA 0.422 4.762 4.340 0.000 0.000 0.291 122 R C -2.353 173.967 176.300 0.033 0.000 0.963 122 R CA -1.682 54.440 56.100 0.037 0.000 0.901 122 R CB 1.300 31.618 30.300 0.030 0.000 1.160 122 R HN -0.040 nan 8.270 nan 0.000 0.457 123 P HA -0.012 nan 4.420 nan 0.000 0.272 123 P C 0.027 177.338 177.300 0.018 0.000 1.223 123 P CA 0.084 63.197 63.100 0.022 0.000 0.784 123 P CB 0.985 32.696 31.700 0.017 0.000 0.923 124 A N 2.898 125.728 122.820 0.017 0.000 2.032 124 A HA -0.175 4.145 4.320 0.000 0.000 0.221 124 A C 1.802 179.392 177.584 0.010 0.000 1.165 124 A CA 2.371 54.416 52.037 0.013 0.000 0.645 124 A CB -1.716 17.291 19.000 0.011 0.000 0.807 124 A HN 0.695 nan 8.150 nan 0.000 0.453 125 T N -3.011 111.549 114.554 0.010 0.000 3.107 125 T HA 0.560 4.910 4.350 0.000 0.000 0.249 125 T C 0.704 175.408 174.700 0.008 0.000 1.096 125 T CA 0.376 62.480 62.100 0.008 0.000 1.012 125 T CB -0.340 68.532 68.868 0.006 0.000 0.977 125 T HN 0.608 nan 8.240 nan 0.000 0.527 126 A N 1.402 124.228 122.820 0.010 0.000 2.351 126 A HA 0.619 4.939 4.320 0.000 0.000 0.257 126 A C 0.311 177.900 177.584 0.009 0.000 1.087 126 A CA -0.752 51.291 52.037 0.010 0.000 0.798 126 A CB -0.065 18.943 19.000 0.013 0.000 1.033 126 A HN 0.566 nan 8.150 nan 0.000 0.488 127 I N 1.223 121.798 120.570 0.008 0.000 2.556 127 I HA 0.057 4.227 4.170 0.000 0.000 0.284 127 I C 0.723 176.846 176.117 0.009 0.000 1.114 127 I CA 0.638 61.942 61.300 0.007 0.000 1.418 127 I CB 0.533 38.536 38.000 0.006 0.000 1.394 127 I HN 0.807 nan 8.210 nan 0.000 0.552 128 S N 3.609 119.314 115.700 0.008 0.000 3.749 128 S HA -0.173 4.297 4.470 0.000 0.000 0.348 128 S C 0.336 174.943 174.600 0.012 0.000 1.045 128 S CA 0.346 58.551 58.200 0.009 0.000 1.051 128 S CB -1.179 62.026 63.200 0.009 0.000 0.898 128 S HN 0.901 nan 8.310 nan 0.000 0.472 129 A N 1.475 124.302 122.820 0.012 0.000 2.511 129 A HA 0.347 4.667 4.320 0.000 0.000 0.242 129 A C 1.278 178.871 177.584 0.015 0.000 1.069 129 A CA 0.400 52.447 52.037 0.015 0.000 0.763 129 A CB 0.245 19.254 19.000 0.014 0.000 1.001 129 A HN 0.582 nan 8.150 nan 0.000 0.498 130 D N 2.570 122.983 120.400 0.021 0.000 2.333 130 D HA -0.016 4.624 4.640 0.000 0.000 0.208 130 D C 1.457 177.767 176.300 0.017 0.000 0.984 130 D CA 0.954 54.966 54.000 0.020 0.000 0.873 130 D CB -0.635 40.183 40.800 0.030 0.000 0.935 130 D HN 0.557 nan 8.370 nan 0.000 0.521 131 G N 2.089 110.900 108.800 0.019 0.000 2.446 131 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 131 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 131 G C -0.525 174.379 174.900 0.008 0.000 1.168 131 G CA 0.772 45.881 45.100 0.016 0.000 0.771 131 G HN 0.335 nan 8.290 nan 0.000 0.551 132 P HA -0.143 nan 4.420 nan 0.000 0.214 132 P C 2.027 179.326 177.300 -0.001 0.000 1.163 132 P CA 1.436 64.538 63.100 0.002 0.000 0.889 132 P CB -0.108 31.594 31.700 0.003 0.000 0.790 133 M N -0.762 118.837 119.600 -0.001 0.000 2.175 133 M HA -0.108 4.372 4.480 0.000 0.000 0.264 133 M C 1.460 177.754 176.300 -0.010 0.000 1.063 133 M CA 1.750 57.047 55.300 -0.006 0.000 1.119 133 M CB -1.090 31.507 32.600 -0.005 0.000 1.377 133 M HN -0.207 nan 8.290 nan 0.000 0.415 134 N N 0.303 118.998 118.700 -0.008 0.000 2.104 134 N HA -0.160 4.580 4.740 0.000 0.000 0.190 134 N C 1.653 177.154 175.510 -0.015 0.000 1.024 134 N CA 1.541 54.583 53.050 -0.014 0.000 0.853 134 N CB -0.766 37.715 38.487 -0.009 0.000 1.008 134 N HN 0.364 nan 8.380 nan 0.000 0.424 135 L N 0.721 121.938 121.223 -0.010 0.000 2.046 135 L HA -0.019 4.321 4.340 0.000 0.000 0.208 135 L C 2.025 178.887 176.870 -0.014 0.000 1.077 135 L CA 1.178 56.012 54.840 -0.011 0.000 0.747 135 L CB -0.824 41.231 42.059 -0.007 0.000 0.896 135 L HN 0.069 nan 8.230 nan 0.000 0.432 136 L N -0.271 120.945 121.223 -0.012 0.000 2.046 136 L HA -0.206 4.134 4.340 0.000 0.000 0.208 136 L C 2.410 179.270 176.870 -0.017 0.000 1.077 136 L CA 1.816 56.648 54.840 -0.013 0.000 0.747 136 L CB -0.670 41.383 42.059 -0.011 0.000 0.896 136 L HN 0.403 nan 8.230 nan 0.000 0.432 137 E N -0.824 119.364 120.200 -0.021 0.000 2.072 137 E HA -0.186 4.164 4.350 0.000 0.000 0.191 137 E C 2.172 178.757 176.600 -0.026 0.000 0.985 137 E CA 1.023 57.407 56.400 -0.027 0.000 0.801 137 E CB -0.266 29.413 29.700 -0.034 0.000 0.750 137 E HN 0.634 nan 8.360 nan 0.000 0.452 138 A N 0.817 123.624 122.820 -0.022 0.000 1.933 138 A HA -0.135 4.185 4.320 0.000 0.000 0.218 138 A C 2.449 180.024 177.584 -0.015 0.000 1.175 138 A CA 1.058 53.084 52.037 -0.018 0.000 0.628 138 A CB -0.514 18.474 19.000 -0.020 0.000 0.814 138 A HN 0.115 nan 8.150 nan 0.000 0.444 139 V N -0.089 119.815 119.914 -0.017 0.000 2.427 139 V HA -0.217 3.903 4.120 0.000 0.000 0.248 139 V C 2.614 178.701 176.094 -0.011 0.000 1.051 139 V CA 2.131 64.422 62.300 -0.015 0.000 1.048 139 V CB -0.778 31.036 31.823 -0.015 0.000 0.666 139 V HN 0.663 nan 8.190 nan 0.000 0.456 140 R N -0.058 120.433 120.500 -0.014 0.000 2.081 140 R HA -0.138 4.202 4.340 0.000 0.000 0.235 140 R C 2.201 178.498 176.300 -0.005 0.000 1.131 140 R CA 1.741 57.832 56.100 -0.014 0.000 0.960 140 R CB -0.271 30.014 30.300 -0.025 0.000 0.856 140 R HN 0.397 nan 8.270 nan 0.000 0.436 141 V N 0.956 120.869 119.914 -0.002 0.000 2.307 141 V HA -0.191 3.929 4.120 0.000 0.000 0.245 141 V C 2.466 178.589 176.094 0.048 0.000 1.045 141 V CA 1.887 64.204 62.300 0.028 0.000 1.024 141 V CB -0.703 31.137 31.823 0.029 0.000 0.651 141 V HN 0.537 nan 8.190 nan 0.000 0.449 142 A N 0.364 123.199 122.820 0.024 0.000 2.019 142 A HA -0.050 4.270 4.320 0.000 0.000 0.219 142 A C 2.253 179.846 177.584 0.015 0.000 1.164 142 A CA 1.787 53.834 52.037 0.017 0.000 0.644 142 A CB -0.827 18.170 19.000 -0.005 0.000 0.805 142 A HN 0.562 nan 8.150 nan 0.000 0.449 143 G N -1.384 107.423 108.800 0.012 0.000 2.838 143 G HA2 0.066 4.026 3.960 0.000 0.000 0.210 143 G HA3 0.066 4.026 3.960 0.000 0.000 0.210 143 G C 0.286 175.195 174.900 0.016 0.000 1.153 143 G CA 0.305 45.410 45.100 0.008 0.000 0.778 143 G HN 0.426 nan 8.290 nan 0.000 0.539 144 D N 0.709 121.127 120.400 0.030 0.000 2.308 144 D HA 0.085 4.725 4.640 0.000 0.000 0.251 144 D C 1.256 177.584 176.300 0.047 0.000 1.127 144 D CA -0.373 53.651 54.000 0.041 0.000 0.876 144 D CB 1.224 42.062 40.800 0.064 0.000 1.176 144 D HN -0.040 nan 8.370 nan 0.000 0.446 145 K N 3.603 124.022 120.400 0.032 0.000 2.209 145 K HA -0.203 4.117 4.320 0.000 0.000 0.204 145 K C 1.486 178.098 176.600 0.020 0.000 1.048 145 K CA 1.284 57.583 56.287 0.021 0.000 0.940 145 K CB 0.052 32.559 32.500 0.012 0.000 0.729 145 K HN 0.666 nan 8.250 nan 0.000 0.451 146 Q N -0.540 119.287 119.800 0.045 0.000 2.482 146 Q HA 0.051 4.391 4.340 0.000 0.000 0.209 146 Q C 0.993 176.966 176.000 -0.044 0.000 0.961 146 Q CA 0.821 56.638 55.803 0.024 0.000 0.945 146 Q CB 0.125 28.920 28.738 0.096 0.000 1.012 146 Q HN 0.049 nan 8.270 nan 0.000 0.515 147 S N 0.290 116.015 115.700 0.041 0.000 2.558 147 S HA 0.106 4.576 4.470 0.000 0.000 0.217 147 S C 0.349 174.929 174.600 -0.034 0.000 0.975 147 S CA -0.259 57.957 58.200 0.027 0.000 0.912 147 S CB 0.077 63.367 63.200 0.151 0.000 0.776 147 S HN 0.321 nan 8.310 nan 0.000 0.526 148 R N 0.840 121.320 120.500 -0.033 0.000 2.679 148 R HA 0.296 4.636 4.340 0.000 0.000 0.268 148 R C 1.260 177.542 176.300 -0.030 0.000 1.044 148 R CA 0.703 56.791 56.100 -0.021 0.000 1.105 148 R CB -0.003 30.288 30.300 -0.014 0.000 0.989 148 R HN 0.305 nan 8.270 nan 0.000 0.447 149 G N 2.118 110.922 108.800 0.006 0.000 2.283 149 G HA2 -0.344 3.616 3.960 0.000 0.000 0.280 149 G HA3 -0.344 3.616 3.960 0.000 0.000 0.280 149 G C 0.570 175.514 174.900 0.073 0.000 1.029 149 G CA 0.570 45.699 45.100 0.048 0.000 0.840 149 G HN 0.683 nan 8.290 nan 0.000 0.505 150 R N -0.257 120.243 120.500 -0.001 0.000 2.362 150 R HA 0.450 4.790 4.340 0.000 0.000 0.227 150 R C 1.481 177.669 176.300 -0.186 0.000 0.905 150 R CA 0.481 56.554 56.100 -0.045 0.000 1.067 150 R CB 0.463 30.706 30.300 -0.094 0.000 1.078 150 R HN 1.428 nan 8.270 nan 0.000 0.516 151 G N 0.656 109.287 108.800 -0.283 0.000 2.710 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.668 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.668 151 G C -0.474 174.413 174.900 -0.022 0.000 1.320 151 G CA -0.851 43.975 45.100 -0.455 0.000 0.860 151 G HN -0.014 nan 8.290 nan 0.000 0.538 152 V N 1.158 121.199 119.914 0.212 0.000 2.637 152 V HA 0.516 4.636 4.120 0.000 0.000 0.296 152 V C 1.090 177.261 176.094 0.130 0.000 1.046 152 V CA 0.700 63.126 62.300 0.209 0.000 1.066 152 V CB 1.046 33.047 31.823 0.295 0.000 0.968 152 V HN 0.686 nan 8.190 nan 0.000 0.483 153 M N 4.255 123.937 119.600 0.137 0.000 2.662 153 M HA 0.636 5.116 4.480 0.000 0.000 0.310 153 M C -1.207 175.162 176.300 0.116 0.000 1.204 153 M CA -0.826 54.537 55.300 0.104 0.000 0.891 153 M CB 2.436 35.101 32.600 0.108 0.000 1.732 153 M HN 0.288 nan 8.290 nan 0.000 0.467 154 V N 2.191 122.138 119.914 0.055 0.000 2.444 154 V HA 0.477 4.597 4.120 0.000 0.000 0.294 154 V C -0.803 175.273 176.094 -0.031 0.000 1.022 154 V CA -0.758 61.537 62.300 -0.009 0.000 0.850 154 V CB 1.831 33.584 31.823 -0.117 0.000 0.992 154 V HN 0.613 nan 8.190 nan 0.000 0.426 155 V N 6.788 126.676 119.914 -0.044 0.000 2.384 155 V HA 0.654 4.774 4.120 0.000 0.000 0.287 155 V C -0.313 175.727 176.094 -0.089 0.000 1.020 155 V CA -0.426 61.842 62.300 -0.054 0.000 0.850 155 V CB 1.551 33.358 31.823 -0.027 0.000 0.987 155 V HN 0.777 nan 8.190 nan 0.000 0.436 156 I N 4.047 124.561 120.570 -0.093 0.000 2.771 156 I HA 0.392 4.562 4.170 0.000 0.000 0.291 156 I C -0.143 175.947 176.117 -0.046 0.000 1.527 156 I CA -0.386 60.871 61.300 -0.071 0.000 1.024 156 I CB 1.955 39.885 38.000 -0.116 0.000 1.388 156 I HN 0.691 nan 8.210 nan 0.000 0.447 157 N N 4.846 123.533 118.700 -0.022 0.000 2.725 157 N HA -0.202 4.538 4.740 0.000 0.000 0.251 157 N C -0.066 175.398 175.510 -0.077 0.000 1.031 157 N CA 1.598 54.634 53.050 -0.024 0.000 0.720 157 N CB -0.781 37.715 38.487 0.016 0.000 0.930 157 N HN 0.850 nan 8.380 nan 0.000 0.543 158 D N -3.125 117.226 120.400 -0.082 0.000 3.046 158 D HA -0.231 4.409 4.640 0.000 0.000 0.210 158 D C -0.338 175.857 176.300 -0.175 0.000 1.124 158 D CA 1.281 55.220 54.000 -0.102 0.000 0.986 158 D CB -0.530 40.219 40.800 -0.084 0.000 1.118 158 D HN 0.560 nan 8.370 nan 0.000 0.416 159 R N 0.130 120.485 120.500 -0.242 0.000 2.732 159 R HA 0.728 5.068 4.340 0.000 0.000 0.278 159 R C 0.427 176.601 176.300 -0.211 0.000 0.976 159 R CA -0.732 55.122 56.100 -0.410 0.000 0.963 159 R CB 1.218 30.950 30.300 -0.947 0.000 1.150 159 R HN 0.073 nan 8.270 nan 0.000 0.478 160 I N 0.874 121.371 120.570 -0.123 0.000 2.411 160 I HA 0.387 4.557 4.170 0.000 0.000 0.284 160 I C 0.410 176.641 176.117 0.190 0.000 1.012 160 I CA -0.614 60.707 61.300 0.034 0.000 1.119 160 I CB 2.060 40.086 38.000 0.044 0.000 1.261 160 I HN 0.575 nan 8.210 nan 0.000 0.448 161 G N 3.148 112.068 108.800 0.199 0.000 2.420 161 G HA2 0.437 4.397 3.960 0.000 0.000 0.331 161 G HA3 0.437 4.397 3.960 0.000 0.000 0.331 161 G C -0.791 174.190 174.900 0.135 0.000 1.168 161 G CA -0.424 44.830 45.100 0.256 0.000 0.936 161 G HN 0.463 nan 8.290 nan 0.000 0.479 162 S N 0.182 115.945 115.700 0.105 0.000 2.548 162 S HA 0.414 4.884 4.470 0.000 0.000 0.277 162 S C 1.706 176.231 174.600 -0.124 0.000 1.315 162 S CA 0.209 58.386 58.200 -0.038 0.000 1.050 162 S CB 1.010 64.140 63.200 -0.117 0.000 0.918 162 S HN 1.111 nan 8.310 nan 0.000 0.497 163 A N 4.700 127.387 122.820 -0.221 0.000 2.024 163 A HA -0.097 4.223 4.320 0.000 0.000 0.220 163 A C 2.059 179.511 177.584 -0.220 0.000 1.164 163 A CA 1.817 53.737 52.037 -0.195 0.000 0.643 163 A CB -0.561 18.329 19.000 -0.183 0.000 0.806 163 A HN 0.858 nan 8.150 nan 0.000 0.451 164 R N -1.682 118.499 120.500 -0.533 0.000 2.148 164 R HA -0.077 4.263 4.340 0.000 0.000 0.223 164 R C 1.151 177.107 176.300 -0.573 0.000 1.088 164 R CA 1.726 57.464 56.100 -0.604 0.000 0.985 164 R CB -0.486 29.416 30.300 -0.663 0.000 0.880 164 R HN 0.555 nan 8.270 nan 0.000 0.451 165 Y N -1.341 118.817 120.300 -0.236 0.000 2.535 165 Y HA 0.334 4.884 4.550 -0.000 0.000 0.266 165 Y C 0.506 176.305 175.900 -0.168 0.000 1.088 165 Y CA -1.425 56.536 58.100 -0.232 0.000 1.285 165 Y CB -0.219 38.157 38.460 -0.140 0.000 1.166 165 Y HN -0.079 nan 8.280 nan 0.000 0.525 166 I N 0.598 121.225 120.570 0.096 0.000 2.692 166 I HA 0.250 4.420 4.170 0.000 0.000 0.284 166 I C 0.456 176.698 176.117 0.209 0.000 1.159 166 I CA 0.776 62.173 61.300 0.161 0.000 1.423 166 I CB 0.693 38.818 38.000 0.207 0.000 1.380 166 I HN 0.096 nan 8.210 nan 0.000 0.580 167 T N 5.999 120.679 114.554 0.210 0.000 2.840 167 T HA 0.291 4.641 4.350 0.000 0.000 0.317 167 T C -1.111 173.542 174.700 -0.078 0.000 1.401 167 T CA -0.946 61.242 62.100 0.146 0.000 1.028 167 T CB 0.844 69.758 68.868 0.076 0.000 1.317 167 T HN 0.619 nan 8.240 nan 0.000 0.495 168 K N 2.123 122.358 120.400 -0.275 0.000 2.310 168 K HA 0.334 4.654 4.320 0.000 0.000 0.290 168 K C 1.301 177.723 176.600 -0.296 0.000 1.077 168 K CA 0.152 56.055 56.287 -0.639 0.000 0.922 168 K CB 0.413 32.571 32.500 -0.569 0.000 1.057 168 K HN 0.736 nan 8.250 nan 0.000 0.479 169 T N 0.485 114.884 114.554 -0.258 0.000 3.037 169 T HA 0.067 4.417 4.350 0.000 0.000 0.251 169 T C 0.477 175.110 174.700 -0.112 0.000 1.079 169 T CA -0.139 61.880 62.100 -0.135 0.000 1.067 169 T CB 0.082 68.895 68.868 -0.090 0.000 0.948 169 T HN 0.417 nan 8.240 nan 0.000 0.496 170 N N -0.042 118.574 118.700 -0.140 0.000 2.249 170 N HA 0.562 5.302 4.740 0.000 0.000 0.296 170 N C 0.932 176.383 175.510 -0.098 0.000 1.051 170 N CA 0.110 53.104 53.050 -0.093 0.000 0.815 170 N CB 2.200 40.648 38.487 -0.066 0.000 1.487 170 N HN 0.101 nan 8.380 nan 0.000 0.475 171 A N 2.032 124.812 122.820 -0.066 0.000 1.972 171 A HA -0.053 4.267 4.320 0.000 0.000 0.219 171 A C 1.202 178.764 177.584 -0.036 0.000 1.169 171 A CA 1.791 53.797 52.037 -0.052 0.000 0.635 171 A CB -0.007 18.969 19.000 -0.039 0.000 0.810 171 A HN 0.623 nan 8.150 nan 0.000 0.446 172 S N -1.749 113.934 115.700 -0.028 0.000 2.817 172 S HA 0.123 4.593 4.470 0.000 0.000 0.262 172 S C 0.525 175.126 174.600 0.001 0.000 1.051 172 S CA 0.208 58.402 58.200 -0.010 0.000 1.185 172 S CB 0.308 63.504 63.200 -0.006 0.000 1.152 172 S HN 0.765 nan 8.310 nan 0.000 0.653 173 T N 0.041 114.592 114.554 -0.005 0.000 2.918 173 T HA 0.577 4.927 4.350 0.000 0.000 0.283 173 T C 1.226 175.946 174.700 0.033 0.000 1.001 173 T CA -0.726 61.380 62.100 0.011 0.000 1.041 173 T CB 0.695 69.567 68.868 0.006 0.000 1.028 173 T HN 0.019 nan 8.240 nan 0.000 0.511 174 L N 0.609 121.859 121.223 0.045 0.000 2.141 174 L HA 0.005 4.345 4.340 0.000 0.000 0.209 174 L C 1.932 178.859 176.870 0.094 0.000 1.094 174 L CA 1.257 56.138 54.840 0.069 0.000 0.763 174 L CB -0.392 41.698 42.059 0.051 0.000 0.908 174 L HN 0.817 nan 8.230 nan 0.000 0.437 175 D N -1.917 118.527 120.400 0.072 0.000 2.370 175 D HA -0.084 4.556 4.640 0.000 0.000 0.230 175 D C 1.599 177.954 176.300 0.091 0.000 1.143 175 D CA 0.262 54.318 54.000 0.092 0.000 0.834 175 D CB 0.111 40.952 40.800 0.069 0.000 0.944 175 D HN 0.027 nan 8.370 nan 0.000 0.504 176 T N -0.283 114.302 114.554 0.053 0.000 2.759 176 T HA -0.128 4.222 4.350 0.000 0.000 0.269 176 T C 0.337 174.948 174.700 -0.149 0.000 1.042 176 T CA 0.621 62.669 62.100 -0.086 0.000 1.140 176 T CB -0.432 68.310 68.868 -0.209 0.000 0.864 176 T HN 0.088 nan 8.240 nan 0.000 0.455 177 F N 2.885 122.886 119.950 0.085 0.000 2.466 177 F HA 0.457 4.984 4.527 -0.000 0.000 0.363 177 F C 0.951 176.863 175.800 0.187 0.000 1.109 177 F CA -0.225 57.844 58.000 0.114 0.000 1.161 177 F CB 0.386 39.456 39.000 0.116 0.000 1.117 177 F HN -0.004 nan 8.300 nan 0.000 0.539 178 R N 1.880 122.500 120.500 0.200 0.000 2.764 178 R HA 0.813 5.153 4.340 0.000 0.000 0.270 178 R C -1.356 174.906 176.300 -0.062 0.000 1.014 178 R CA -1.349 54.785 56.100 0.058 0.000 0.904 178 R CB 1.943 32.249 30.300 0.011 0.000 1.236 178 R HN 0.480 nan 8.270 nan 0.000 0.466 179 A N 1.619 124.296 122.820 -0.238 0.000 2.842 179 A HA 0.263 4.583 4.320 0.000 0.000 0.339 179 A C 0.065 177.505 177.584 -0.240 0.000 1.177 179 A CA -0.732 51.188 52.037 -0.195 0.000 0.797 179 A CB 0.074 18.969 19.000 -0.174 0.000 1.094 179 A HN 0.761 nan 8.150 nan 0.000 0.474 180 N N 1.014 119.612 118.700 -0.170 0.000 2.060 180 N HA -0.189 4.551 4.740 0.000 0.000 0.195 180 N C 1.038 176.456 175.510 -0.154 0.000 1.028 180 N CA 1.859 54.822 53.050 -0.145 0.000 0.861 180 N CB 0.230 38.657 38.487 -0.100 0.000 1.029 180 N HN 0.726 nan 8.380 nan 0.000 0.428 181 E N 0.300 120.396 120.200 -0.174 0.000 2.340 181 E HA -0.006 4.344 4.350 0.000 0.000 0.194 181 E C 1.015 177.473 176.600 -0.236 0.000 0.996 181 E CA 0.413 56.707 56.400 -0.178 0.000 0.869 181 E CB 0.177 29.778 29.700 -0.166 0.000 0.835 181 E HN 0.441 nan 8.360 nan 0.000 0.493 182 E N 0.111 120.116 120.200 -0.325 0.000 2.415 182 E HA 0.212 4.562 4.350 0.000 0.000 0.197 182 E C 0.843 177.298 176.600 -0.241 0.000 1.007 182 E CA 0.488 56.642 56.400 -0.410 0.000 0.890 182 E CB 0.577 29.743 29.700 -0.891 0.000 0.891 182 E HN 0.220 nan 8.360 nan 0.000 0.496 183 G N 0.164 108.813 108.800 -0.253 0.000 2.752 183 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 183 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 183 G C -0.842 173.904 174.900 -0.256 0.000 1.367 183 G CA -0.441 44.501 45.100 -0.263 0.000 0.879 183 G HN 0.110 nan 8.290 nan 0.000 0.563 184 Y N -0.717 119.620 120.300 0.061 0.000 2.403 184 Y HA 0.592 5.143 4.550 0.000 0.000 0.323 184 Y C 1.807 177.776 175.900 0.115 0.000 1.226 184 Y CA -0.754 57.398 58.100 0.087 0.000 1.235 184 Y CB 1.148 39.648 38.460 0.067 0.000 1.248 184 Y HN 0.402 nan 8.280 nan 0.000 0.489 185 L N 0.930 122.348 121.223 0.326 0.000 2.156 185 L HA 0.130 4.470 4.340 0.000 0.000 0.208 185 L C 0.996 178.062 176.870 0.326 0.000 1.095 185 L CA 1.188 56.208 54.840 0.299 0.000 0.770 185 L CB -0.327 41.914 42.059 0.304 0.000 0.914 185 L HN 0.865 nan 8.230 nan 0.000 0.439 186 G N -1.166 107.770 108.800 0.228 0.000 2.495 186 G HA2 0.471 4.431 3.960 0.000 0.000 0.294 186 G HA3 0.471 4.431 3.960 0.000 0.000 0.294 186 G C -1.736 173.151 174.900 -0.021 0.000 1.397 186 G CA 0.087 45.233 45.100 0.076 0.000 0.790 186 G HN -0.125 nan 8.290 nan 0.000 0.486 187 V N -2.533 117.349 119.914 -0.053 0.000 3.130 187 V HA 0.882 5.002 4.120 0.000 0.000 0.310 187 V C -0.843 175.238 176.094 -0.022 0.000 1.158 187 V CA -1.271 60.984 62.300 -0.075 0.000 1.029 187 V CB 1.893 33.675 31.823 -0.068 0.000 1.057 187 V HN 0.829 nan 8.190 nan 0.000 0.436 188 I N 3.642 124.192 120.570 -0.033 0.000 2.411 188 I HA 0.583 4.753 4.170 0.000 0.000 0.284 188 I C -1.091 175.048 176.117 0.037 0.000 1.012 188 I CA -0.348 60.955 61.300 0.005 0.000 1.119 188 I CB 1.644 39.613 38.000 -0.051 0.000 1.261 188 I HN 0.396 nan 8.210 nan 0.000 0.448 189 I N 4.603 125.252 120.570 0.132 0.000 2.533 189 I HA 0.378 4.548 4.170 0.000 0.000 0.290 189 I C 0.947 177.138 176.117 0.125 0.000 1.056 189 I CA -0.583 60.774 61.300 0.095 0.000 1.057 189 I CB 1.445 39.471 38.000 0.043 0.000 1.240 189 I HN 0.833 nan 8.210 nan 0.000 0.423 190 G N 6.142 114.977 108.800 0.059 0.000 2.323 190 G HA2 -0.318 3.642 3.960 0.000 0.000 0.292 190 G HA3 -0.318 3.642 3.960 0.000 0.000 0.292 190 G C 0.559 175.479 174.900 0.033 0.000 1.040 190 G CA 0.564 45.693 45.100 0.048 0.000 0.942 190 G HN 0.817 nan 8.290 nan 0.000 0.506 191 N N -2.081 116.628 118.700 0.014 0.000 2.741 191 N HA -0.201 4.540 4.740 0.000 0.000 0.251 191 N C 0.416 175.905 175.510 -0.035 0.000 1.112 191 N CA 2.036 55.080 53.050 -0.010 0.000 0.750 191 N CB -0.700 37.781 38.487 -0.010 0.000 1.119 191 N HN 1.124 nan 8.380 nan 0.000 0.561 192 R N 0.477 120.954 120.500 -0.039 0.000 2.686 192 R HA 0.606 4.946 4.340 0.000 0.000 0.286 192 R C -0.625 175.537 176.300 -0.230 0.000 0.969 192 R CA -0.601 55.403 56.100 -0.161 0.000 0.898 192 R CB 1.174 31.338 30.300 -0.227 0.000 1.183 192 R HN 0.066 nan 8.270 nan 0.000 0.456 193 I N 4.188 124.567 120.570 -0.319 0.000 2.353 193 I HA 0.236 4.406 4.170 0.000 0.000 0.293 193 I C -0.919 174.920 176.117 -0.463 0.000 0.992 193 I CA -0.651 60.453 61.300 -0.327 0.000 1.268 193 I CB 1.052 38.856 38.000 -0.327 0.000 1.387 193 I HN 0.587 nan 8.210 nan 0.000 0.478 194 Y N 5.769 125.944 120.300 -0.209 0.000 2.464 194 Y HA 0.366 4.916 4.550 0.000 0.000 0.326 194 Y C -0.570 175.254 175.900 -0.127 0.000 0.969 194 Y CA -0.672 57.364 58.100 -0.108 0.000 1.270 194 Y CB 0.566 38.992 38.460 -0.057 0.000 1.103 194 Y HN 0.353 nan 8.280 nan 0.000 0.491 195 Y N 2.600 122.973 120.300 0.120 0.000 2.335 195 Y HA 0.143 4.693 4.550 0.001 0.000 0.331 195 Y C 1.105 177.070 175.900 0.108 0.000 1.094 195 Y CA -0.115 58.045 58.100 0.099 0.000 1.253 195 Y CB 1.195 39.691 38.460 0.061 0.000 1.203 195 Y HN 0.645 nan 8.280 nan 0.000 0.508 196 Q N 1.294 121.271 119.800 0.296 0.000 2.511 196 Q HA 0.202 4.542 4.340 0.000 0.000 0.236 196 Q C -0.223 175.876 176.000 0.165 0.000 0.893 196 Q CA 0.291 56.213 55.803 0.197 0.000 0.947 196 Q CB 0.714 29.551 28.738 0.164 0.000 1.110 196 Q HN 0.561 nan 8.270 nan 0.000 0.591 197 N N 0.336 119.147 118.700 0.184 0.000 2.509 197 N HA 0.452 5.192 4.740 0.000 0.000 0.280 197 N C -1.203 174.383 175.510 0.126 0.000 1.306 197 N CA -0.526 52.607 53.050 0.140 0.000 0.782 197 N CB 1.918 40.488 38.487 0.138 0.000 1.493 197 N HN -0.070 nan 8.380 nan 0.000 0.498 198 R N 0.838 121.400 120.500 0.102 0.000 2.532 198 R HA 0.464 4.804 4.340 0.000 0.000 0.297 198 R C -0.037 176.339 176.300 0.126 0.000 0.984 198 R CA -0.722 55.429 56.100 0.086 0.000 0.884 198 R CB 2.006 32.338 30.300 0.053 0.000 1.182 198 R HN 0.627 nan 8.270 nan 0.000 0.442 199 I N -0.792 119.868 120.570 0.150 0.000 2.696 199 I HA 0.158 4.328 4.170 0.000 0.000 0.284 199 I C 0.029 176.245 176.117 0.165 0.000 1.129 199 I CA 0.109 61.524 61.300 0.192 0.000 1.410 199 I CB 0.761 38.837 38.000 0.127 0.000 1.399 199 I HN 0.465 nan 8.210 nan 0.000 0.579 200 D N 5.399 125.899 120.400 0.166 0.000 3.139 200 D HA 0.274 4.914 4.640 0.000 0.000 0.268 200 D C -0.670 175.687 176.300 0.095 0.000 1.322 200 D CA -0.065 54.000 54.000 0.108 0.000 0.940 200 D CB 0.142 40.998 40.800 0.093 0.000 1.050 200 D HN 0.422 nan 8.370 nan 0.000 0.503 201 K N 0.068 120.525 120.400 0.094 0.000 2.509 201 K HA 0.431 4.751 4.320 0.000 0.000 0.266 201 K C -0.257 176.322 176.600 -0.035 0.000 0.987 201 K CA -0.837 55.479 56.287 0.048 0.000 0.868 201 K CB 1.699 34.266 32.500 0.112 0.000 1.421 201 K HN 0.059 nan 8.250 nan 0.000 0.444 202 L N 2.003 123.097 121.223 -0.215 0.000 2.395 202 L HA 0.377 4.717 4.340 0.000 0.000 0.269 202 L C 0.069 176.830 176.870 -0.181 0.000 1.133 202 L CA -0.138 54.472 54.840 -0.383 0.000 0.812 202 L CB 0.348 41.983 42.059 -0.706 0.000 1.125 202 L HN 0.796 nan 8.230 nan 0.000 0.452 203 H N -1.408 117.578 119.070 -0.139 0.000 2.917 203 H HA 0.333 4.889 4.556 0.000 0.000 0.299 203 H C 0.271 175.485 175.328 -0.189 0.000 1.418 203 H CA -0.459 55.444 56.048 -0.241 0.000 1.138 203 H CB 0.269 29.661 29.762 -0.616 0.000 1.830 203 H HN 0.668 nan 8.280 nan 0.000 0.514 204 T N -2.099 112.454 114.554 -0.001 0.000 9.697 204 T HA -0.418 3.932 4.350 0.000 0.000 0.301 204 T C 1.877 176.566 174.700 -0.018 0.000 1.577 204 T CA 4.133 66.243 62.100 0.017 0.000 1.753 204 T CB -2.525 66.406 68.868 0.105 0.000 2.069 204 T HN 1.559 nan 8.240 nan 0.000 0.499 205 T N 1.405 115.947 114.554 -0.020 0.000 2.897 205 T HA -0.129 4.221 4.350 0.000 0.000 0.271 205 T C 1.595 176.249 174.700 -0.077 0.000 1.084 205 T CA 1.615 63.688 62.100 -0.046 0.000 1.123 205 T CB -0.669 68.176 68.868 -0.039 0.000 0.865 205 T HN 0.977 nan 8.240 nan 0.000 0.496 206 R N 0.894 121.322 120.500 -0.121 0.000 2.586 206 R HA 0.462 4.802 4.340 0.000 0.000 0.336 206 R C 0.412 176.662 176.300 -0.085 0.000 1.060 206 R CA -0.244 55.781 56.100 -0.126 0.000 1.079 206 R CB 0.214 30.403 30.300 -0.184 0.000 1.317 206 R HN 0.276 nan 8.270 nan 0.000 0.568 207 S N 0.820 116.500 115.700 -0.033 0.000 2.585 207 S HA 0.191 4.661 4.470 0.000 0.000 0.277 207 S C 1.258 175.770 174.600 -0.146 0.000 1.241 207 S CA -0.761 57.463 58.200 0.041 0.000 1.041 207 S CB 1.735 64.986 63.200 0.085 0.000 0.987 207 S HN 0.204 nan 8.310 nan 0.000 0.512 208 V N 2.297 121.977 119.914 -0.390 0.000 3.406 208 V HA 0.409 4.529 4.120 0.000 0.000 0.263 208 V C 0.119 175.904 176.094 -0.516 0.000 1.172 208 V CA 0.203 62.228 62.300 -0.458 0.000 1.140 208 V CB -1.155 30.359 31.823 -0.515 0.000 0.784 208 V HN 0.670 nan 8.190 nan 0.000 0.467 209 F N 2.649 122.439 119.950 -0.268 0.000 2.487 209 F HA 0.464 4.991 4.527 0.000 0.000 0.364 209 F C 0.502 176.192 175.800 -0.183 0.000 1.126 209 F CA -0.570 57.266 58.000 -0.275 0.000 1.135 209 F CB -0.184 38.567 39.000 -0.416 0.000 1.127 209 F HN 0.081 nan 8.300 nan 0.000 0.559 210 D N 3.330 123.745 120.400 0.025 0.000 2.303 210 D HA 0.307 4.948 4.640 0.000 0.000 0.236 210 D C 0.276 176.594 176.300 0.031 0.000 1.068 210 D CA -0.256 53.752 54.000 0.012 0.000 0.830 210 D CB 1.849 42.647 40.800 -0.003 0.000 1.109 210 D HN 0.348 nan 8.370 nan 0.000 0.496 211 V N 1.623 121.557 119.914 0.034 0.000 3.276 211 V HA 0.412 4.532 4.120 0.000 0.000 0.319 211 V C 0.736 176.868 176.094 0.063 0.000 1.427 211 V CA -0.579 61.757 62.300 0.059 0.000 1.102 211 V CB -0.535 31.345 31.823 0.095 0.000 1.020 211 V HN 0.278 nan 8.190 nan 0.000 0.456 212 R N 1.497 122.024 120.500 0.045 0.000 2.538 212 R HA 0.426 4.766 4.340 0.000 0.000 0.282 212 R C 1.549 177.874 176.300 0.042 0.000 1.009 212 R CA 1.092 57.217 56.100 0.042 0.000 1.063 212 R CB 0.354 30.671 30.300 0.029 0.000 0.945 212 R HN 0.731 nan 8.270 nan 0.000 0.414 213 G N 2.298 111.123 108.800 0.043 0.000 2.267 213 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 213 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 213 G C 0.301 175.227 174.900 0.043 0.000 0.998 213 G CA -0.185 44.939 45.100 0.039 0.000 0.620 213 G HN 0.443 nan 8.290 nan 0.000 0.529 214 L N 1.153 122.409 121.223 0.053 0.000 2.461 214 L HA 0.428 4.769 4.340 0.000 0.000 0.272 214 L C 1.963 178.866 176.870 0.056 0.000 1.197 214 L CA 0.837 55.711 54.840 0.057 0.000 0.836 214 L CB 0.975 43.078 42.059 0.073 0.000 1.105 214 L HN 0.414 nan 8.230 nan 0.000 0.477 215 T N -3.629 110.954 114.554 0.048 0.000 2.959 215 T HA 0.157 4.508 4.350 0.000 0.000 0.254 215 T C 0.446 175.170 174.700 0.039 0.000 1.003 215 T CA 0.242 62.367 62.100 0.040 0.000 0.950 215 T CB 0.379 69.266 68.868 0.031 0.000 1.090 215 T HN 0.638 nan 8.240 nan 0.000 0.503 216 S N 0.165 115.893 115.700 0.045 0.000 2.625 216 S HA 0.793 5.263 4.470 0.000 0.000 0.271 216 S C -1.579 173.056 174.600 0.058 0.000 1.161 216 S CA -1.030 57.196 58.200 0.044 0.000 0.820 216 S CB 1.549 64.770 63.200 0.036 0.000 1.137 216 S HN 0.274 nan 8.310 nan 0.000 0.470 217 L N 0.602 121.860 121.223 0.059 0.000 2.333 217 L HA 0.653 4.993 4.340 0.000 0.000 0.263 217 L C -2.508 174.399 176.870 0.061 0.000 1.014 217 L CA -2.429 52.455 54.840 0.072 0.000 0.820 217 L CB 1.748 43.867 42.059 0.100 0.000 1.352 217 L HN 0.530 nan 8.230 nan 0.000 0.421 218 P HA 0.071 nan 4.420 nan 0.000 0.268 218 P C -1.053 176.282 177.300 0.059 0.000 1.205 218 P CA -0.364 62.771 63.100 0.058 0.000 0.771 218 P CB 0.433 32.170 31.700 0.061 0.000 0.858 219 K N 2.716 123.149 120.400 0.056 0.000 2.349 219 K HA 0.341 4.661 4.320 0.000 0.000 0.288 219 K C -1.222 175.412 176.600 0.057 0.000 1.058 219 K CA -0.048 56.272 56.287 0.054 0.000 0.953 219 K CB -0.041 32.492 32.500 0.055 0.000 0.997 219 K HN 0.165 nan 8.250 nan 0.000 0.477 220 V N 4.806 124.754 119.914 0.056 0.000 2.569 220 V HA 0.330 4.450 4.120 0.000 0.000 0.301 220 V C -0.815 175.309 176.094 0.050 0.000 1.044 220 V CA -1.006 61.330 62.300 0.060 0.000 0.874 220 V CB 1.943 33.810 31.823 0.074 0.000 1.002 220 V HN 0.796 nan 8.190 nan 0.000 0.424 221 D N 3.242 123.666 120.400 0.040 0.000 2.340 221 D HA 0.680 5.320 4.640 0.000 0.000 0.243 221 D C -0.569 175.749 176.300 0.031 0.000 0.988 221 D CA -0.279 53.736 54.000 0.025 0.000 0.959 221 D CB 2.618 43.418 40.800 0.001 0.000 1.226 221 D HN 0.341 nan 8.370 nan 0.000 0.509 222 I N 1.158 121.745 120.570 0.028 0.000 2.465 222 I HA 0.331 4.501 4.170 0.000 0.000 0.291 222 I C -0.586 175.553 176.117 0.038 0.000 1.014 222 I CA -0.645 60.683 61.300 0.046 0.000 1.093 222 I CB 1.652 39.690 38.000 0.065 0.000 1.267 222 I HN 0.000 nan 8.210 nan 0.000 0.431 223 L N 5.668 126.921 121.223 0.049 0.000 2.346 223 L HA 0.463 4.803 4.340 0.000 0.000 0.276 223 L C -0.904 176.075 176.870 0.182 0.000 1.006 223 L CA -0.875 53.996 54.840 0.051 0.000 0.817 223 L CB 1.994 43.959 42.059 -0.156 0.000 1.272 223 L HN 0.432 nan 8.230 nan 0.000 0.421 224 Y N 0.881 121.237 120.300 0.093 0.000 2.307 224 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 224 Y C 0.639 176.697 175.900 0.264 0.000 1.238 224 Y CA -0.175 58.008 58.100 0.138 0.000 1.280 224 Y CB 1.768 40.323 38.460 0.158 0.000 1.248 224 Y HN 0.522 nan 8.280 nan 0.000 0.508 225 G N 4.224 112.914 108.800 -0.183 0.000 2.416 225 G HA2 0.529 4.489 3.960 0.000 0.000 0.324 225 G HA3 0.529 4.489 3.960 0.000 0.000 0.324 225 G C -2.063 172.908 174.900 0.119 0.000 1.194 225 G CA -0.388 44.707 45.100 -0.007 0.000 0.922 225 G HN 0.697 nan 8.290 nan 0.000 0.467 226 Y N -1.509 118.829 120.300 0.065 0.000 2.779 226 Y HA 0.504 5.054 4.550 0.000 0.000 0.340 226 Y C -0.337 175.610 175.900 0.079 0.000 1.252 226 Y CA -1.585 56.563 58.100 0.080 0.000 1.072 226 Y CB 0.556 39.116 38.460 0.166 0.000 1.343 226 Y HN 0.469 nan 8.280 nan 0.000 0.450 227 Q N 1.790 121.723 119.800 0.223 0.000 2.300 227 Q HA 0.124 4.464 4.340 0.000 0.000 0.280 227 Q C -0.694 175.362 176.000 0.092 0.000 1.033 227 Q CA 1.326 57.198 55.803 0.114 0.000 0.903 227 Q CB 0.064 28.879 28.738 0.129 0.000 1.195 227 Q HN 0.744 nan 8.270 nan 0.000 0.386 228 D N 1.128 121.523 120.400 -0.008 0.000 2.981 228 D HA -0.134 4.506 4.640 0.000 0.000 0.223 228 D C -0.750 175.469 176.300 -0.136 0.000 1.151 228 D CA 1.094 55.087 54.000 -0.011 0.000 0.827 228 D CB -0.921 39.932 40.800 0.089 0.000 1.101 228 D HN 0.725 nan 8.370 nan 0.000 0.426 229 D N 0.685 120.831 120.400 -0.423 0.000 2.458 229 D HA 0.191 4.831 4.640 0.000 0.000 0.243 229 D C -2.080 174.081 176.300 -0.233 0.000 1.146 229 D CA -0.859 52.751 54.000 -0.649 0.000 0.877 229 D CB 0.456 40.817 40.800 -0.732 0.000 1.176 229 D HN 0.111 nan 8.370 nan 0.000 0.461 230 P HA 0.164 nan 4.420 nan 0.000 0.282 230 P C 0.086 177.321 177.300 -0.108 0.000 1.249 230 P CA -0.441 62.574 63.100 -0.142 0.000 0.806 230 P CB 1.641 33.158 31.700 -0.305 0.000 0.984 231 E N 1.118 121.319 120.200 0.003 0.000 2.158 231 E HA -0.159 4.191 4.350 0.000 0.000 0.191 231 E C 1.645 178.333 176.600 0.147 0.000 0.982 231 E CA 0.928 57.375 56.400 0.078 0.000 0.823 231 E CB -0.457 29.265 29.700 0.036 0.000 0.766 231 E HN 0.592 nan 8.360 nan 0.000 0.468 232 Y N -0.197 120.177 120.300 0.123 0.000 2.384 232 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 232 Y C 1.643 177.608 175.900 0.108 0.000 1.152 232 Y CA 0.688 58.851 58.100 0.104 0.000 1.258 232 Y CB -0.620 37.883 38.460 0.072 0.000 0.979 232 Y HN -0.034 nan 8.280 nan 0.000 0.549 233 L N -1.091 119.977 121.223 -0.258 0.000 2.156 233 L HA -0.155 4.185 4.340 0.000 0.000 0.208 233 L C 2.013 178.826 176.870 -0.095 0.000 1.095 233 L CA 1.163 55.886 54.840 -0.195 0.000 0.770 233 L CB -0.591 41.253 42.059 -0.359 0.000 0.914 233 L HN 0.217 nan 8.230 nan 0.000 0.439 234 Y N 0.107 120.382 120.300 -0.042 0.000 2.242 234 Y HA -0.230 4.320 4.550 0.000 0.000 0.291 234 Y C 2.262 178.182 175.900 0.033 0.000 1.137 234 Y CA 1.279 59.373 58.100 -0.009 0.000 1.181 234 Y CB -0.476 37.962 38.460 -0.036 0.000 0.989 234 Y HN 0.182 nan 8.280 nan 0.000 0.527 235 D N -0.126 120.404 120.400 0.216 0.000 2.092 235 D HA -0.218 4.422 4.640 0.000 0.000 0.193 235 D C 2.288 178.688 176.300 0.166 0.000 0.994 235 D CA 1.678 55.780 54.000 0.170 0.000 0.828 235 D CB -0.388 40.516 40.800 0.173 0.000 0.963 235 D HN 0.301 nan 8.370 nan 0.000 0.450 236 A N 0.699 123.625 122.820 0.177 0.000 1.883 236 A HA -0.110 4.210 4.320 0.000 0.000 0.217 236 A C 2.256 179.952 177.584 0.185 0.000 1.186 236 A CA 2.354 54.504 52.037 0.189 0.000 0.624 236 A CB -1.046 18.035 19.000 0.134 0.000 0.822 236 A HN 0.254 nan 8.150 nan 0.000 0.444 237 A N 0.035 122.911 122.820 0.093 0.000 1.858 237 A HA -0.118 4.202 4.320 0.000 0.000 0.216 237 A C 2.146 179.805 177.584 0.126 0.000 1.190 237 A CA 1.621 53.701 52.037 0.072 0.000 0.617 237 A CB -0.715 18.292 19.000 0.011 0.000 0.827 237 A HN 0.510 nan 8.150 nan 0.000 0.443 238 I N -0.517 120.125 120.570 0.121 0.000 2.163 238 I HA -0.340 3.830 4.170 0.000 0.000 0.243 238 I C 2.817 178.998 176.117 0.107 0.000 1.085 238 I CA 1.930 63.293 61.300 0.106 0.000 1.347 238 I CB -0.490 37.568 38.000 0.097 0.000 1.044 238 I HN 0.544 nan 8.210 nan 0.000 0.408 239 Q N 0.524 120.403 119.800 0.132 0.000 2.248 239 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 239 Q C 1.191 177.199 176.000 0.013 0.000 0.984 239 Q CA 1.725 57.580 55.803 0.086 0.000 0.875 239 Q CB -0.028 28.787 28.738 0.129 0.000 0.910 239 Q HN 0.609 nan 8.270 nan 0.000 0.433 240 H N -1.670 117.422 119.070 0.037 0.000 2.519 240 H HA 0.280 4.836 4.556 0.000 0.000 0.289 240 H C 0.591 175.937 175.328 0.030 0.000 1.040 240 H CA 0.581 56.648 56.048 0.032 0.000 1.165 240 H CB 0.747 30.527 29.762 0.031 0.000 1.462 240 H HN 0.441 nan 8.280 nan 0.000 0.555 241 G N 0.905 109.765 108.800 0.099 0.000 2.176 241 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 241 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 241 G C 0.455 175.400 174.900 0.075 0.000 1.024 241 G CA 0.298 45.441 45.100 0.071 0.000 0.755 241 G HN 0.493 nan 8.290 nan 0.000 0.507 242 V N -2.896 117.068 119.914 0.084 0.000 2.963 242 V HA 0.595 4.715 4.120 0.000 0.000 0.306 242 V C 1.272 177.403 176.094 0.061 0.000 1.077 242 V CA 0.216 62.558 62.300 0.069 0.000 1.124 242 V CB 1.330 33.191 31.823 0.063 0.000 0.987 242 V HN 0.082 nan 8.190 nan 0.000 0.487 243 K N 2.369 122.804 120.400 0.058 0.000 2.354 243 K HA 0.360 4.680 4.320 0.000 0.000 0.194 243 K C 0.572 177.206 176.600 0.057 0.000 1.045 243 K CA 0.942 57.262 56.287 0.055 0.000 1.026 243 K CB 1.066 33.599 32.500 0.055 0.000 0.866 243 K HN 1.016 nan 8.250 nan 0.000 0.530 244 G N 0.616 109.451 108.800 0.060 0.000 2.718 244 G HA2 0.641 4.601 3.960 0.000 0.000 0.295 244 G HA3 0.641 4.601 3.960 0.000 0.000 0.295 244 G C -1.432 173.504 174.900 0.061 0.000 1.421 244 G CA -0.592 44.545 45.100 0.061 0.000 0.902 244 G HN -0.014 nan 8.290 nan 0.000 0.501 245 I N 1.026 121.633 120.570 0.062 0.000 2.478 245 I HA 0.324 4.494 4.170 0.000 0.000 0.287 245 I C -0.568 175.597 176.117 0.080 0.000 1.042 245 I CA -1.004 60.334 61.300 0.064 0.000 1.067 245 I CB 2.426 40.468 38.000 0.069 0.000 1.233 245 I HN 0.144 nan 8.210 nan 0.000 0.431 246 V N 6.442 126.408 119.914 0.087 0.000 2.394 246 V HA 0.208 4.328 4.120 0.000 0.000 0.282 246 V C -0.823 175.357 176.094 0.144 0.000 1.031 246 V CA -0.587 61.776 62.300 0.105 0.000 0.881 246 V CB 1.350 33.234 31.823 0.102 0.000 0.982 246 V HN 0.479 nan 8.190 nan 0.000 0.451 247 Y N 4.919 125.228 120.300 0.015 0.000 2.385 247 Y HA 0.640 5.190 4.550 0.000 0.000 0.341 247 Y C 0.406 176.300 175.900 -0.010 0.000 0.965 247 Y CA -1.379 56.727 58.100 0.010 0.000 1.180 247 Y CB 1.075 39.557 38.460 0.037 0.000 1.139 247 Y HN 0.659 nan 8.280 nan 0.000 0.502 248 A N 6.067 128.653 122.820 -0.389 0.000 2.922 248 A HA 0.525 4.845 4.320 0.000 0.000 0.298 248 A C 0.785 177.812 177.584 -0.928 0.000 1.588 248 A CA 0.189 51.942 52.037 -0.473 0.000 1.288 248 A CB -1.153 17.711 19.000 -0.226 0.000 1.130 248 A HN 0.989 nan 8.150 nan 0.000 0.557 249 G N 0.963 109.045 108.800 -1.196 0.000 2.621 249 G HA2 0.475 4.435 3.960 0.000 0.000 0.271 249 G HA3 0.475 4.435 3.960 0.000 0.000 0.271 249 G C 0.193 174.817 174.900 -0.460 0.000 1.236 249 G CA -0.834 43.592 45.100 -1.124 0.000 0.958 249 G HN 0.611 nan 8.290 nan 0.000 0.512 250 M N 0.992 120.458 119.600 -0.223 0.000 2.217 250 M HA 0.380 4.860 4.480 0.000 0.000 0.354 250 M C 1.305 177.564 176.300 -0.067 0.000 1.225 250 M CA 0.908 56.141 55.300 -0.112 0.000 1.137 250 M CB 0.764 33.348 32.600 -0.027 0.000 1.576 250 M HN 1.051 nan 8.290 nan 0.000 0.461 251 G N 2.350 111.113 108.800 -0.061 0.000 2.634 251 G HA2 -0.301 3.659 3.960 0.000 0.000 0.309 251 G HA3 -0.301 3.659 3.960 0.000 0.000 0.309 251 G C 0.201 175.079 174.900 -0.037 0.000 1.265 251 G CA 0.120 45.198 45.100 -0.037 0.000 0.998 251 G HN 1.100 nan 8.290 nan 0.000 0.551 252 A N 0.790 123.602 122.820 -0.013 0.000 3.135 252 A HA 0.640 4.960 4.320 0.000 0.000 0.253 252 A C 1.887 179.481 177.584 0.017 0.000 1.638 252 A CA 1.366 53.402 52.037 -0.002 0.000 1.295 252 A CB -1.275 17.730 19.000 0.008 0.000 1.106 252 A HN 2.818 nan 8.150 nan 0.000 0.648 253 G N 0.234 109.038 108.800 0.007 0.000 2.198 253 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 253 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 253 G C 0.365 175.369 174.900 0.174 0.000 1.025 253 G CA 0.360 45.509 45.100 0.082 0.000 0.769 253 G HN 0.777 nan 8.290 nan 0.000 0.507 254 S N -1.259 114.510 115.700 0.115 0.000 2.568 254 S HA 0.494 4.964 4.470 0.000 0.000 0.282 254 S C 0.541 175.252 174.600 0.185 0.000 1.338 254 S CA 0.190 58.453 58.200 0.105 0.000 1.045 254 S CB 1.946 65.178 63.200 0.053 0.000 0.873 254 S HN 0.922 nan 8.310 nan 0.000 0.516 255 V N 2.283 122.237 119.914 0.067 0.000 2.638 255 V HA 0.487 4.607 4.120 0.000 0.000 0.306 255 V C 0.278 176.341 176.094 -0.051 0.000 1.052 255 V CA -1.001 61.284 62.300 -0.025 0.000 0.885 255 V CB 1.812 33.529 31.823 -0.177 0.000 0.999 255 V HN 0.990 nan 8.190 nan 0.000 0.424 256 S N 2.818 118.480 115.700 -0.062 0.000 2.634 256 S HA 0.314 4.784 4.470 0.000 0.000 0.261 256 S C 1.429 175.969 174.600 -0.100 0.000 1.271 256 S CA 0.035 58.195 58.200 -0.066 0.000 0.985 256 S CB 1.466 64.628 63.200 -0.063 0.000 0.968 256 S HN 1.340 nan 8.310 nan 0.000 0.568 257 V N -0.494 119.372 119.914 -0.081 0.000 2.490 257 V HA -0.133 3.987 4.120 0.000 0.000 0.250 257 V C 2.444 178.468 176.094 -0.117 0.000 1.061 257 V CA 1.567 63.814 62.300 -0.089 0.000 1.064 257 V CB -1.272 30.514 31.823 -0.061 0.000 0.670 257 V HN 0.842 nan 8.190 nan 0.000 0.461 258 R N 1.219 121.652 120.500 -0.112 0.000 2.073 258 R HA 0.065 4.405 4.340 0.000 0.000 0.229 258 R C 2.597 178.761 176.300 -0.226 0.000 1.120 258 R CA 1.401 57.424 56.100 -0.127 0.000 0.967 258 R CB -0.907 29.343 30.300 -0.084 0.000 0.862 258 R HN 0.612 nan 8.270 nan 0.000 0.436 259 G N 1.153 109.809 108.800 -0.241 0.000 2.408 259 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 259 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 259 G C 1.451 176.026 174.900 -0.543 0.000 1.150 259 G CA 0.421 45.277 45.100 -0.406 0.000 0.776 259 G HN 0.142 nan 8.290 nan 0.000 0.542 260 I N 1.217 121.582 120.570 -0.341 0.000 2.315 260 I HA -0.160 4.010 4.170 0.000 0.000 0.248 260 I C 3.263 179.208 176.117 -0.287 0.000 1.117 260 I CA 0.866 61.994 61.300 -0.285 0.000 1.404 260 I CB -0.172 37.721 38.000 -0.179 0.000 1.071 260 I HN 0.257 nan 8.210 nan 0.000 0.419 261 A N 0.948 123.609 122.820 -0.265 0.000 1.877 261 A HA -0.129 4.191 4.320 0.000 0.000 0.216 261 A C 2.442 179.853 177.584 -0.287 0.000 1.186 261 A CA 1.887 53.796 52.037 -0.214 0.000 0.620 261 A CB -1.407 17.500 19.000 -0.154 0.000 0.822 261 A HN 0.446 nan 8.150 nan 0.000 0.443 262 G N -0.658 107.842 108.800 -0.500 0.000 2.422 262 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 262 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 262 G C 1.645 176.201 174.900 -0.573 0.000 1.146 262 G CA 1.223 45.918 45.100 -0.676 0.000 0.769 262 G HN 0.477 nan 8.290 nan 0.000 0.547 263 M N -0.123 119.103 119.600 -0.624 0.000 2.132 263 M HA 0.023 4.503 4.480 0.000 0.000 0.263 263 M C 2.747 178.954 176.300 -0.156 0.000 1.065 263 M CA 0.887 56.010 55.300 -0.295 0.000 1.122 263 M CB -0.234 32.199 32.600 -0.280 0.000 1.365 263 M HN 0.028 nan 8.290 nan 0.000 0.411 264 R N 0.970 121.371 120.500 -0.164 0.000 2.120 264 R HA -0.074 4.266 4.340 0.000 0.000 0.234 264 R C 1.904 178.164 176.300 -0.067 0.000 1.123 264 R CA 1.240 57.281 56.100 -0.100 0.000 0.975 264 R CB -0.661 29.581 30.300 -0.097 0.000 0.866 264 R HN 0.481 nan 8.270 nan 0.000 0.446 265 K N 0.279 120.635 120.400 -0.073 0.000 2.097 265 K HA 0.006 4.326 4.320 0.000 0.000 0.205 265 K C 2.134 178.733 176.600 -0.002 0.000 1.050 265 K CA 1.262 57.530 56.287 -0.031 0.000 0.938 265 K CB -0.104 32.382 32.500 -0.023 0.000 0.718 265 K HN 0.102 nan 8.250 nan 0.000 0.442 266 A N 1.477 124.301 122.820 0.006 0.000 1.898 266 A HA -0.095 4.225 4.320 0.000 0.000 0.216 266 A C 2.116 179.712 177.584 0.019 0.000 1.181 266 A CA 1.109 53.169 52.037 0.039 0.000 0.620 266 A CB -0.602 18.446 19.000 0.080 0.000 0.819 266 A HN 0.134 nan 8.150 nan 0.000 0.442 267 L N -0.534 120.688 121.223 -0.002 0.000 2.083 267 L HA -0.210 4.130 4.340 0.000 0.000 0.209 267 L C 2.585 179.454 176.870 -0.003 0.000 1.083 267 L CA 1.544 56.381 54.840 -0.005 0.000 0.752 267 L CB -0.639 41.407 42.059 -0.021 0.000 0.899 267 L HN 0.489 nan 8.230 nan 0.000 0.433 268 E N 0.037 120.233 120.200 -0.006 0.000 2.077 268 E HA -0.192 4.158 4.350 0.000 0.000 0.193 268 E C 1.872 178.475 176.600 0.005 0.000 0.989 268 E CA 0.815 57.213 56.400 -0.003 0.000 0.800 268 E CB 0.007 29.703 29.700 -0.006 0.000 0.746 268 E HN 0.271 nan 8.360 nan 0.000 0.452 269 K N -0.355 120.052 120.400 0.012 0.000 2.504 269 K HA -0.029 4.291 4.320 0.000 0.000 0.195 269 K C 1.147 177.759 176.600 0.020 0.000 1.036 269 K CA 0.812 57.110 56.287 0.019 0.000 0.984 269 K CB 0.315 32.831 32.500 0.028 0.000 0.788 269 K HN 0.348 nan 8.250 nan 0.000 0.488 270 G N 0.800 109.611 108.800 0.017 0.000 2.132 270 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 270 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 270 G C 0.104 175.019 174.900 0.025 0.000 0.989 270 G CA 0.151 45.262 45.100 0.019 0.000 0.676 270 G HN 0.109 nan 8.290 nan 0.000 0.522 271 V N 0.781 120.713 119.914 0.030 0.000 2.649 271 V HA 0.480 4.600 4.120 0.000 0.000 0.292 271 V C 1.127 177.240 176.094 0.032 0.000 1.055 271 V CA -0.639 61.684 62.300 0.038 0.000 1.023 271 V CB 1.818 33.672 31.823 0.051 0.000 0.992 271 V HN 0.253 nan 8.190 nan 0.000 0.480 272 V N 5.472 125.406 119.914 0.034 0.000 2.488 272 V HA 0.247 4.367 4.120 0.000 0.000 0.277 272 V C 0.072 176.179 176.094 0.022 0.000 1.046 272 V CA -0.264 62.049 62.300 0.022 0.000 0.986 272 V CB 1.367 33.206 31.823 0.026 0.000 0.989 272 V HN 0.601 nan 8.190 nan 0.000 0.475 273 V N 6.614 126.531 119.914 0.005 0.000 2.384 273 V HA 0.475 4.595 4.120 0.000 0.000 0.287 273 V C -0.080 176.001 176.094 -0.022 0.000 1.020 273 V CA -0.486 61.822 62.300 0.015 0.000 0.850 273 V CB 1.464 33.297 31.823 0.017 0.000 0.987 273 V HN 0.870 nan 8.190 nan 0.000 0.436 274 M N 6.315 125.904 119.600 -0.017 0.000 2.114 274 M HA 0.514 4.994 4.480 0.000 0.000 0.332 274 M C -0.393 175.916 176.300 0.015 0.000 1.014 274 M CA -0.329 54.918 55.300 -0.089 0.000 0.956 274 M CB 1.078 33.569 32.600 -0.183 0.000 1.551 274 M HN 0.506 nan 8.290 nan 0.000 0.427 275 R N 3.004 123.516 120.500 0.021 0.000 2.216 275 R HA 0.506 4.846 4.340 0.000 0.000 0.332 275 R C -0.318 176.015 176.300 0.055 0.000 1.056 275 R CA -0.282 55.898 56.100 0.132 0.000 0.901 275 R CB 1.121 31.511 30.300 0.149 0.000 1.039 275 R HN 0.845 nan 8.270 nan 0.000 0.456 276 S N 1.037 116.753 115.700 0.026 0.000 2.786 276 S HA 0.507 4.977 4.470 0.000 0.000 0.302 276 S C -0.602 173.932 174.600 -0.110 0.000 1.080 276 S CA -0.457 57.731 58.200 -0.020 0.000 0.925 276 S CB 1.911 65.113 63.200 0.003 0.000 1.325 276 S HN 0.505 nan 8.310 nan 0.000 0.576 277 T N -0.221 114.266 114.554 -0.112 0.000 2.909 277 T HA 0.445 4.795 4.350 0.000 0.000 0.299 277 T C 0.478 175.078 174.700 -0.167 0.000 1.073 277 T CA -0.658 61.346 62.100 -0.158 0.000 0.999 277 T CB 1.215 70.030 68.868 -0.089 0.000 1.098 277 T HN 0.700 nan 8.240 nan 0.000 0.477 278 R N 1.708 122.066 120.500 -0.237 0.000 2.297 278 R HA 0.091 4.431 4.340 0.000 0.000 0.197 278 R C 1.664 177.918 176.300 -0.078 0.000 0.943 278 R CA 1.166 57.146 56.100 -0.200 0.000 1.038 278 R CB -0.747 29.282 30.300 -0.453 0.000 0.957 278 R HN 0.670 nan 8.270 nan 0.000 0.484 279 T N -2.758 111.750 114.554 -0.077 0.000 2.746 279 T HA 0.044 4.394 4.350 0.000 0.000 0.267 279 T C 1.743 176.426 174.700 -0.027 0.000 1.039 279 T CA 1.454 63.529 62.100 -0.042 0.000 1.142 279 T CB -0.197 68.645 68.868 -0.044 0.000 0.866 279 T HN 0.510 nan 8.240 nan 0.000 0.444 280 G N 1.032 109.813 108.800 -0.031 0.000 2.316 280 G HA2 -0.119 3.841 3.960 0.000 0.000 0.203 280 G HA3 -0.119 3.841 3.960 0.000 0.000 0.203 280 G C -0.050 174.826 174.900 -0.041 0.000 0.999 280 G CA -0.034 45.049 45.100 -0.028 0.000 0.649 280 G HN 0.723 nan 8.290 nan 0.000 0.489 281 N N -0.037 118.636 118.700 -0.044 0.000 2.708 281 N HA 0.585 5.325 4.740 0.000 0.000 0.257 281 N C 0.074 175.557 175.510 -0.046 0.000 1.373 281 N CA 0.528 53.545 53.050 -0.055 0.000 0.843 281 N CB 1.990 40.440 38.487 -0.062 0.000 1.503 281 N HN 1.572 nan 8.380 nan 0.000 0.504 282 G N 0.143 108.914 108.800 -0.049 0.000 2.661 282 G HA2 -0.083 3.877 3.960 0.000 0.000 0.685 282 G HA3 -0.083 3.877 3.960 0.000 0.000 0.685 282 G C -1.492 173.402 174.900 -0.010 0.000 1.298 282 G CA -0.853 44.227 45.100 -0.033 0.000 0.855 282 G HN 0.393 nan 8.290 nan 0.000 0.560 283 I N -0.129 120.443 120.570 0.004 0.000 2.385 283 I HA 0.485 4.655 4.170 0.000 0.000 0.294 283 I C 0.668 176.806 176.117 0.035 0.000 0.988 283 I CA -0.576 60.744 61.300 0.034 0.000 1.265 283 I CB 1.859 39.885 38.000 0.044 0.000 1.388 283 I HN 0.432 nan 8.210 nan 0.000 0.480 284 V N 9.018 128.964 119.914 0.053 0.000 2.318 284 V HA 0.362 4.482 4.120 0.000 0.000 0.271 284 V C -1.964 174.173 176.094 0.071 0.000 1.030 284 V CA -1.389 60.939 62.300 0.046 0.000 0.844 284 V CB 0.897 32.743 31.823 0.038 0.000 1.015 284 V HN 0.626 nan 8.190 nan 0.000 0.460 285 P HA 0.402 nan 4.420 nan 0.000 0.279 285 P C -2.769 174.570 177.300 0.066 0.000 1.252 285 P CA -1.917 61.224 63.100 0.069 0.000 0.811 285 P CB 0.546 32.272 31.700 0.042 0.000 1.035 286 P HA 0.211 nan 4.420 nan 0.000 0.269 286 P C -0.619 176.702 177.300 0.036 0.000 1.215 286 P CA 0.705 63.843 63.100 0.063 0.000 0.780 286 P CB 0.240 31.984 31.700 0.073 0.000 0.898 287 D N 1.071 121.487 120.400 0.025 0.000 2.333 287 D HA -0.014 4.626 4.640 0.000 0.000 0.225 287 D C 0.870 177.173 176.300 0.006 0.000 1.345 287 D CA -0.258 53.750 54.000 0.014 0.000 0.971 287 D CB 0.824 41.632 40.800 0.012 0.000 1.451 287 D HN 0.305 nan 8.370 nan 0.000 0.561 288 E N 2.272 122.475 120.200 0.004 0.000 2.267 288 E HA -0.217 4.133 4.350 0.000 0.000 0.197 288 E C 0.821 177.416 176.600 -0.008 0.000 0.998 288 E CA 1.061 57.460 56.400 -0.001 0.000 0.830 288 E CB 0.186 29.885 29.700 -0.000 0.000 0.751 288 E HN 0.385 nan 8.360 nan 0.000 0.491 289 E N 0.261 120.455 120.200 -0.009 0.000 2.347 289 E HA 0.168 4.519 4.350 0.000 0.000 0.196 289 E C 0.333 176.919 176.600 -0.022 0.000 1.008 289 E CA 0.280 56.671 56.400 -0.015 0.000 0.852 289 E CB 0.120 29.812 29.700 -0.012 0.000 0.783 289 E HN 0.269 nan 8.360 nan 0.000 0.505 290 L N 1.320 122.531 121.223 -0.020 0.000 2.334 290 L HA 0.435 4.775 4.340 0.000 0.000 0.272 290 L C -2.073 174.775 176.870 -0.036 0.000 1.020 290 L CA -2.321 52.500 54.840 -0.031 0.000 0.812 290 L CB 1.354 43.400 42.059 -0.021 0.000 1.264 290 L HN -0.069 nan 8.230 nan 0.000 0.439 291 P HA 0.365 nan 4.420 nan 0.000 0.276 291 P C -0.042 177.228 177.300 -0.050 0.000 1.244 291 P CA 0.182 63.248 63.100 -0.057 0.000 0.801 291 P CB 1.412 33.064 31.700 -0.081 0.000 1.006 292 G N 0.122 108.896 108.800 -0.043 0.000 2.728 292 G HA2 -0.126 3.834 3.960 0.000 0.000 0.294 292 G HA3 -0.126 3.834 3.960 0.000 0.000 0.294 292 G C -0.980 173.893 174.900 -0.046 0.000 1.342 292 G CA -0.554 44.521 45.100 -0.041 0.000 0.866 292 G HN 0.563 nan 8.290 nan 0.000 0.534 293 L N -0.722 120.456 121.223 -0.075 0.000 2.397 293 L HA 0.827 5.167 4.340 0.000 0.000 0.266 293 L C 0.955 177.755 176.870 -0.118 0.000 1.040 293 L CA -1.079 53.694 54.840 -0.111 0.000 0.800 293 L CB 1.537 43.480 42.059 -0.194 0.000 1.324 293 L HN 1.002 nan 8.230 nan 0.000 0.469 294 V N -2.665 117.170 119.914 -0.132 0.000 2.715 294 V HA 0.392 4.512 4.120 0.000 0.000 0.310 294 V C 0.551 176.557 176.094 -0.147 0.000 1.054 294 V CA -0.294 61.955 62.300 -0.085 0.000 0.928 294 V CB 1.549 33.378 31.823 0.011 0.000 1.007 294 V HN 0.854 nan 8.190 nan 0.000 0.437 295 S N 0.688 116.359 115.700 -0.048 0.000 2.650 295 S HA 0.046 4.516 4.470 0.000 0.000 0.219 295 S C 0.738 175.473 174.600 0.225 0.000 0.960 295 S CA 0.547 58.809 58.200 0.103 0.000 0.925 295 S CB -0.897 62.387 63.200 0.140 0.000 0.775 295 S HN 1.266 nan 8.310 nan 0.000 0.525 296 D N 1.691 122.183 120.400 0.153 0.000 3.528 296 D HA -0.259 4.381 4.640 0.000 0.000 0.163 296 D C 0.649 177.035 176.300 0.143 0.000 1.069 296 D CA 2.311 56.431 54.000 0.200 0.000 1.082 296 D CB -1.444 39.512 40.800 0.259 0.000 0.538 296 D HN 0.645 nan 8.370 nan 0.000 0.579 297 S N 0.026 115.805 115.700 0.132 0.000 2.597 297 S HA 0.362 4.832 4.470 0.000 0.000 0.224 297 S C 0.613 175.230 174.600 0.028 0.000 0.955 297 S CA -0.405 57.834 58.200 0.065 0.000 0.933 297 S CB 0.055 63.283 63.200 0.046 0.000 0.788 297 S HN 0.314 nan 8.310 nan 0.000 0.488 298 L N 4.123 125.385 121.223 0.065 0.000 2.349 298 L HA 0.374 4.714 4.340 0.000 0.000 0.275 298 L C 0.549 177.438 176.870 0.032 0.000 1.115 298 L CA -0.305 54.537 54.840 0.004 0.000 0.820 298 L CB 0.294 42.412 42.059 0.099 0.000 1.135 298 L HN 0.378 nan 8.230 nan 0.000 0.445 299 N N 3.683 122.372 118.700 -0.019 0.000 2.379 299 N HA 0.291 5.031 4.740 0.000 0.000 0.260 299 N C -2.189 173.383 175.510 0.103 0.000 1.254 299 N CA -1.857 51.215 53.050 0.036 0.000 0.958 299 N CB -0.185 38.319 38.487 0.028 0.000 1.208 299 N HN 0.172 nan 8.380 nan 0.000 0.532 300 P HA -0.183 nan 4.420 nan 0.000 0.216 300 P C 1.077 178.449 177.300 0.120 0.000 1.157 300 P CA 2.804 65.959 63.100 0.092 0.000 0.880 300 P CB -0.170 31.567 31.700 0.062 0.000 0.791 301 A N -1.034 121.855 122.820 0.115 0.000 1.902 301 A HA -0.255 4.065 4.320 0.000 0.000 0.217 301 A C 1.994 179.621 177.584 0.072 0.000 1.181 301 A CA 1.960 54.044 52.037 0.078 0.000 0.623 301 A CB -1.837 17.185 19.000 0.038 0.000 0.818 301 A HN 0.240 nan 8.150 nan 0.000 0.443 302 H N -0.502 118.574 119.070 0.010 0.000 2.395 302 H HA 0.163 4.719 4.556 -0.000 0.000 0.299 302 H C 2.430 177.827 175.328 0.115 0.000 1.070 302 H CA 1.351 57.379 56.048 -0.033 0.000 1.356 302 H CB -0.241 29.314 29.762 -0.345 0.000 1.401 302 H HN 0.506 nan 8.280 nan 0.000 0.524 303 A N 0.950 123.936 122.820 0.276 0.000 1.908 303 A HA -0.240 4.080 4.320 0.000 0.000 0.218 303 A C 2.296 180.087 177.584 0.345 0.000 1.181 303 A CA 1.860 54.133 52.037 0.393 0.000 0.627 303 A CB -0.566 18.654 19.000 0.368 0.000 0.818 303 A HN 0.405 nan 8.150 nan 0.000 0.445 304 R N -0.418 120.216 120.500 0.223 0.000 2.073 304 R HA -0.122 4.218 4.340 0.000 0.000 0.234 304 R C 1.858 178.247 176.300 0.147 0.000 1.134 304 R CA 1.769 57.970 56.100 0.169 0.000 0.952 304 R CB -0.327 30.044 30.300 0.118 0.000 0.850 304 R HN 0.423 nan 8.270 nan 0.000 0.433 305 I N 1.208 121.865 120.570 0.145 0.000 2.163 305 I HA -0.263 3.907 4.170 0.000 0.000 0.243 305 I C 2.368 178.449 176.117 -0.060 0.000 1.085 305 I CA 0.995 62.352 61.300 0.096 0.000 1.347 305 I CB -1.145 36.951 38.000 0.160 0.000 1.044 305 I HN 0.319 nan 8.210 nan 0.000 0.408 306 L N 0.550 121.756 121.223 -0.028 0.000 2.093 306 L HA -0.163 4.177 4.340 0.000 0.000 0.208 306 L C 2.289 179.094 176.870 -0.107 0.000 1.085 306 L CA 1.525 56.203 54.840 -0.271 0.000 0.755 306 L CB -0.842 40.964 42.059 -0.421 0.000 0.904 306 L HN 0.127 nan 8.230 nan 0.000 0.435 307 L N -0.923 120.422 121.223 0.204 0.000 2.046 307 L HA -0.189 4.151 4.340 0.000 0.000 0.208 307 L C 2.367 179.302 176.870 0.108 0.000 1.077 307 L CA 1.867 56.873 54.840 0.276 0.000 0.747 307 L CB -0.448 41.782 42.059 0.285 0.000 0.896 307 L HN 0.305 nan 8.230 nan 0.000 0.432 308 M N -1.440 118.189 119.600 0.048 0.000 2.067 308 M HA -0.252 4.228 4.480 0.000 0.000 0.260 308 M C 2.250 178.518 176.300 -0.053 0.000 1.069 308 M CA 1.870 57.185 55.300 0.025 0.000 1.117 308 M CB -0.564 32.068 32.600 0.054 0.000 1.334 308 M HN 0.261 nan 8.290 nan 0.000 0.407 309 L N -0.191 120.887 121.223 -0.242 0.000 2.131 309 L HA -0.185 4.155 4.340 0.000 0.000 0.210 309 L C 2.785 179.497 176.870 -0.263 0.000 1.092 309 L CA 1.082 55.644 54.840 -0.463 0.000 0.759 309 L CB -0.829 40.543 42.059 -1.145 0.000 0.903 309 L HN 0.324 nan 8.230 nan 0.000 0.435 310 A N -0.082 122.672 122.820 -0.111 0.000 1.930 310 A HA -0.117 4.203 4.320 0.000 0.000 0.217 310 A C 2.149 179.874 177.584 0.234 0.000 1.175 310 A CA 1.062 53.268 52.037 0.282 0.000 0.627 310 A CB -0.565 18.692 19.000 0.429 0.000 0.815 310 A HN 0.378 nan 8.150 nan 0.000 0.443 311 L N 0.424 121.728 121.223 0.134 0.000 2.549 311 L HA -0.105 4.235 4.340 0.000 0.000 0.229 311 L C 2.598 179.527 176.870 0.099 0.000 1.158 311 L CA 1.404 56.311 54.840 0.112 0.000 0.842 311 L CB -0.494 41.617 42.059 0.086 0.000 0.952 311 L HN 0.673 nan 8.230 nan 0.000 0.452 312 T N -3.958 110.656 114.554 0.099 0.000 3.067 312 T HA -0.005 4.345 4.350 0.000 0.000 0.257 312 T C 1.813 176.577 174.700 0.107 0.000 1.105 312 T CA 0.223 62.376 62.100 0.089 0.000 1.104 312 T CB 0.104 69.016 68.868 0.072 0.000 0.925 312 T HN 0.343 nan 8.240 nan 0.000 0.498 313 R N -0.280 120.311 120.500 0.152 0.000 2.287 313 R HA 0.356 4.696 4.340 0.000 0.000 0.197 313 R C 0.717 177.095 176.300 0.131 0.000 0.900 313 R CA 0.338 56.524 56.100 0.144 0.000 1.052 313 R CB 0.593 31.002 30.300 0.180 0.000 1.117 313 R HN 0.360 nan 8.270 nan 0.000 0.568 314 T N -0.975 113.667 114.554 0.147 0.000 2.769 314 T HA 0.201 4.551 4.350 0.000 0.000 0.306 314 T C -0.643 174.109 174.700 0.085 0.000 1.400 314 T CA -0.411 61.749 62.100 0.100 0.000 1.007 314 T CB 1.796 70.712 68.868 0.080 0.000 1.392 314 T HN 0.063 nan 8.240 nan 0.000 0.500 315 S N 0.417 116.149 115.700 0.053 0.000 2.847 315 S HA 0.276 4.746 4.470 0.000 0.000 0.254 315 S C -0.363 174.251 174.600 0.023 0.000 1.039 315 S CA -0.355 57.871 58.200 0.043 0.000 1.113 315 S CB 0.202 63.425 63.200 0.038 0.000 1.092 315 S HN 0.650 nan 8.310 nan 0.000 0.620 316 D N 4.124 124.530 120.400 0.010 0.000 2.336 316 D HA 0.285 4.925 4.640 0.000 0.000 0.249 316 D C -1.063 175.223 176.300 -0.023 0.000 1.213 316 D CA -2.103 51.891 54.000 -0.009 0.000 0.870 316 D CB 1.627 42.416 40.800 -0.019 0.000 1.076 316 D HN 0.077 nan 8.370 nan 0.000 0.483 317 P HA -0.203 nan 4.420 nan 0.000 0.218 317 P C 0.803 178.084 177.300 -0.033 0.000 1.146 317 P CA 1.177 64.263 63.100 -0.023 0.000 0.813 317 P CB 0.477 32.165 31.700 -0.019 0.000 0.778 318 K N -0.405 119.975 120.400 -0.033 0.000 2.057 318 K HA -0.034 4.286 4.320 0.000 0.000 0.206 318 K C 2.205 178.765 176.600 -0.067 0.000 1.050 318 K CA 1.009 57.278 56.287 -0.029 0.000 0.935 318 K CB -0.585 31.903 32.500 -0.020 0.000 0.715 318 K HN 0.003 nan 8.250 nan 0.000 0.439 319 V N 1.777 121.615 119.914 -0.126 0.000 2.307 319 V HA -0.218 3.902 4.120 0.000 0.000 0.245 319 V C 2.162 177.982 176.094 -0.457 0.000 1.045 319 V CA 1.549 63.673 62.300 -0.293 0.000 1.024 319 V CB -0.383 31.255 31.823 -0.309 0.000 0.651 319 V HN 0.259 nan 8.190 nan 0.000 0.449 320 I N 0.010 120.432 120.570 -0.246 0.000 2.208 320 I HA -0.328 3.842 4.170 0.000 0.000 0.245 320 I C 2.663 178.860 176.117 0.134 0.000 1.097 320 I CA 1.847 63.131 61.300 -0.028 0.000 1.363 320 I CB -0.400 37.650 38.000 0.083 0.000 1.051 320 I HN 0.354 nan 8.210 nan 0.000 0.413 321 Q N 1.160 120.977 119.800 0.028 0.000 2.124 321 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 321 Q C 1.934 178.007 176.000 0.121 0.000 0.977 321 Q CA 1.781 57.605 55.803 0.035 0.000 0.850 321 Q CB -0.148 28.598 28.738 0.013 0.000 0.901 321 Q HN 0.350 nan 8.270 nan 0.000 0.429 322 E N -1.198 119.078 120.200 0.126 0.000 2.106 322 E HA -0.147 4.203 4.350 0.000 0.000 0.192 322 E C 1.364 178.189 176.600 0.375 0.000 0.984 322 E CA 1.031 57.565 56.400 0.223 0.000 0.806 322 E CB -0.339 29.429 29.700 0.113 0.000 0.750 322 E HN 0.462 nan 8.360 nan 0.000 0.458 323 Y N -0.657 119.830 120.300 0.312 0.000 2.224 323 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 323 Y C 1.928 178.030 175.900 0.337 0.000 1.146 323 Y CA 0.776 59.113 58.100 0.395 0.000 1.182 323 Y CB -0.870 37.782 38.460 0.320 0.000 0.983 323 Y HN 0.112 nan 8.280 nan 0.000 0.524 324 F N -1.126 118.995 119.950 0.284 0.000 2.451 324 F HA -0.142 4.385 4.527 0.000 0.000 0.299 324 F C 2.055 177.895 175.800 0.066 0.000 1.101 324 F CA 1.099 59.174 58.000 0.125 0.000 1.436 324 F CB -0.236 38.739 39.000 -0.041 0.000 1.074 324 F HN 0.189 nan 8.300 nan 0.000 0.553 325 H N -1.825 117.451 119.070 0.343 0.000 2.575 325 H HA 0.163 4.719 4.556 -0.000 0.000 0.267 325 H C 1.965 177.391 175.328 0.163 0.000 0.966 325 H CA 1.425 57.606 56.048 0.221 0.000 1.165 325 H CB -0.065 29.799 29.762 0.170 0.000 1.433 325 H HN 0.267 nan 8.280 nan 0.000 0.544 326 T N -3.517 111.203 114.554 0.278 0.000 2.958 326 T HA 0.141 4.491 4.350 0.000 0.000 0.256 326 T C 0.444 175.094 174.700 -0.083 0.000 0.983 326 T CA -0.179 61.966 62.100 0.076 0.000 0.924 326 T CB 0.209 69.074 68.868 -0.006 0.000 1.136 326 T HN -0.072 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.383 120.300 0.138 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.182 58.100 0.136 0.000 1.940 327 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758