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 3fnr_1_A DATA FIRST_RESID 77 DATA SEQUENCE LSKTFLNELA NQALTNPNDF TKGEKKQESF LLEYVSANPT GPLHIGHARG DATA SEQUENCE AVFGDTLTRL ARHLGYKFNT EYYVNDAGNQ IYLLGLSILL SVKESILHEN DATA SEQUENCE VEYPEQYYKG EYIVDLAKEA FEKFGKEFFS EENIPSLADW AKDKMLVLIK DATA SEQUENCE QNLEQAKIKI DSYVSERSYY DALNATLESL KEHKGIYEQE GKIWLASSQK DATA SEQUENCE GDEKDRVIIR EDGRGTYLAA DIVYHKDKMS RGYGKCINIW GADHHGYIPR DATA SEQUENCE MKAAMEFLGF DSNNLEIILA QMVSLLKDGE PYKMXXXAGN FILMSDVVDE DATA SEQUENCE IGSDALRYIF LSKKCDTHLE FDISDLQKED SSNPVYYINY AHARIHQVFA DATA SEQUENCE KAGKKIDDVM KADLQSLNQD GVNLLFEALN LKAVLNDAFE ARALQKIPDY DATA SEQUENCE LKNLAANFHK FYNENKVVGS ANENDLLKLF SLVALSIKTA FSLMGIEAKN DATA SEQUENCE KM 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 77 L HA 0.000 nan 4.340 nan 0.000 0.249 77 L C 0.000 176.903 176.870 0.056 0.000 1.165 77 L CA 0.000 54.849 54.840 0.016 0.000 0.813 77 L CB 0.000 42.072 42.059 0.021 0.000 0.961 78 S N 0.610 116.364 115.700 0.090 0.000 2.422 78 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 78 S C 0.834 175.530 174.600 0.161 0.000 1.163 78 S CA -0.316 57.954 58.200 0.116 0.000 1.054 78 S CB 0.660 63.933 63.200 0.122 0.000 0.967 78 S HN 0.625 nan 8.310 nan 0.000 0.499 79 K N 2.714 123.180 120.400 0.110 0.000 2.148 79 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 79 K C 2.051 178.708 176.600 0.095 0.000 1.050 79 K CA 1.741 58.085 56.287 0.095 0.000 0.942 79 K CB -0.216 32.322 32.500 0.064 0.000 0.724 79 K HN 0.611 nan 8.250 nan 0.000 0.446 80 T N 0.706 115.323 114.554 0.104 0.000 2.684 80 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 80 T C 1.443 176.221 174.700 0.130 0.000 1.036 80 T CA 1.338 63.497 62.100 0.098 0.000 1.148 80 T CB -0.345 68.581 68.868 0.097 0.000 0.863 80 T HN 0.178 nan 8.240 nan 0.000 0.436 81 F N 1.709 121.679 119.950 0.034 0.000 2.084 81 F HA 0.064 4.591 4.527 -0.000 0.000 0.296 81 F C 1.980 177.808 175.800 0.047 0.000 1.111 81 F CA 0.990 59.014 58.000 0.040 0.000 1.224 81 F CB -0.559 38.469 39.000 0.047 0.000 0.991 81 F HN 0.009 nan 8.300 nan 0.000 0.471 82 L N 0.322 121.601 121.223 0.093 0.000 2.079 82 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 82 L C 2.220 179.052 176.870 -0.065 0.000 1.081 82 L CA 1.764 56.604 54.840 0.001 0.000 0.752 82 L CB -0.998 41.139 42.059 0.130 0.000 0.896 82 L HN 0.272 nan 8.230 nan 0.000 0.433 83 N N -0.138 118.544 118.700 -0.029 0.000 2.166 83 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 83 N C 1.818 177.280 175.510 -0.080 0.000 1.019 83 N CA 1.141 54.167 53.050 -0.039 0.000 0.856 83 N CB 0.082 38.564 38.487 -0.009 0.000 0.993 83 N HN 0.147 nan 8.380 nan 0.000 0.426 84 E N 0.469 120.599 120.200 -0.117 0.000 2.077 84 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 84 E C 2.094 178.583 176.600 -0.184 0.000 0.989 84 E CA 0.626 56.940 56.400 -0.143 0.000 0.800 84 E CB -0.439 29.170 29.700 -0.151 0.000 0.746 84 E HN 0.468 nan 8.360 nan 0.000 0.452 85 L N 0.257 121.311 121.223 -0.281 0.000 2.083 85 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 85 L C 2.480 179.279 176.870 -0.119 0.000 1.083 85 L CA 1.163 55.872 54.840 -0.218 0.000 0.752 85 L CB -0.588 41.311 42.059 -0.266 0.000 0.899 85 L HN 0.071 nan 8.230 nan 0.000 0.433 86 A N 0.250 123.001 122.820 -0.114 0.000 1.902 86 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 86 A C 2.047 179.567 177.584 -0.107 0.000 1.181 86 A CA 1.884 53.855 52.037 -0.110 0.000 0.623 86 A CB -0.549 18.402 19.000 -0.082 0.000 0.818 86 A HN 0.417 nan 8.150 nan 0.000 0.443 87 N N -0.160 118.489 118.700 -0.086 0.000 2.166 87 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 87 N C 1.906 177.377 175.510 -0.066 0.000 1.019 87 N CA 1.659 54.668 53.050 -0.069 0.000 0.856 87 N CB -0.436 38.017 38.487 -0.056 0.000 0.993 87 N HN 0.687 nan 8.380 nan 0.000 0.426 88 Q N 0.203 119.964 119.800 -0.065 0.000 2.079 88 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 88 Q C 2.111 178.096 176.000 -0.025 0.000 0.974 88 Q CA 1.453 57.232 55.803 -0.041 0.000 0.840 88 Q CB -0.118 28.597 28.738 -0.039 0.000 0.898 88 Q HN 0.378 nan 8.270 nan 0.000 0.430 89 A N 0.712 123.504 122.820 -0.045 0.000 1.902 89 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 89 A C 1.986 179.474 177.584 -0.161 0.000 1.181 89 A CA 1.195 53.176 52.037 -0.094 0.000 0.623 89 A CB -0.558 18.231 19.000 -0.351 0.000 0.818 89 A HN 0.297 nan 8.150 nan 0.000 0.443 90 L N -0.946 120.183 121.223 -0.157 0.000 2.341 90 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 90 L C 2.480 179.301 176.870 -0.081 0.000 1.115 90 L CA 1.224 55.983 54.840 -0.136 0.000 0.820 90 L CB -0.470 41.515 42.059 -0.124 0.000 0.944 90 L HN 0.301 nan 8.230 nan 0.000 0.452 91 T N -0.520 113.998 114.554 -0.059 0.000 2.857 91 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 91 T C 0.835 175.518 174.700 -0.029 0.000 1.048 91 T CA 0.903 62.980 62.100 -0.039 0.000 1.139 91 T CB -0.074 68.775 68.868 -0.032 0.000 0.874 91 T HN 0.284 nan 8.240 nan 0.000 0.455 92 N N 1.555 120.243 118.700 -0.020 0.000 2.844 92 N HA 0.178 4.918 4.740 -0.000 0.000 0.268 92 N C -2.339 173.181 175.510 0.017 0.000 1.574 92 N CA -1.137 51.911 53.050 -0.003 0.000 0.838 92 N CB 1.818 40.307 38.487 0.004 0.000 1.177 92 N HN 0.241 nan 8.380 nan 0.000 0.495 93 P HA -0.118 nan 4.420 nan 0.000 0.218 93 P C 0.697 178.046 177.300 0.081 0.000 1.149 93 P CA 1.208 64.315 63.100 0.012 0.000 0.817 93 P CB 0.379 32.062 31.700 -0.028 0.000 0.785 94 N N -0.374 118.359 118.700 0.055 0.000 2.453 94 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 94 N C 0.644 176.196 175.510 0.069 0.000 1.041 94 N CA 0.494 53.583 53.050 0.064 0.000 0.900 94 N CB -0.193 38.313 38.487 0.032 0.000 0.961 94 N HN 0.122 nan 8.380 nan 0.000 0.443 95 D N -0.225 120.213 120.400 0.062 0.000 2.349 95 D HA -0.004 4.636 4.640 -0.000 0.000 0.214 95 D C -0.143 176.191 176.300 0.056 0.000 1.063 95 D CA -0.123 53.889 54.000 0.020 0.000 0.847 95 D CB -0.123 40.674 40.800 -0.005 0.000 0.933 95 D HN 0.121 nan 8.370 nan 0.000 0.513 96 F N 2.703 122.640 119.950 -0.021 0.000 2.571 96 F HA 0.070 4.597 4.527 -0.000 0.000 0.384 96 F C 1.306 177.126 175.800 0.033 0.000 1.058 96 F CA 0.581 58.574 58.000 -0.012 0.000 1.200 96 F CB 0.097 39.093 39.000 -0.008 0.000 1.077 96 F HN 0.140 nan 8.300 nan 0.000 0.558 97 T N 1.204 115.447 114.554 -0.518 0.000 6.974 97 T HA -0.300 4.050 4.350 -0.000 0.000 0.287 97 T C 0.308 174.833 174.700 -0.292 0.000 2.146 97 T CA 1.103 62.932 62.100 -0.451 0.000 3.451 97 T CB -2.245 66.273 68.868 -0.583 0.000 1.630 97 T HN 0.744 nan 8.240 nan 0.000 1.173 98 K N 2.135 122.267 120.400 -0.447 0.000 2.448 98 K HA 0.480 4.800 4.320 -0.000 0.000 0.278 98 K C 1.136 177.517 176.600 -0.365 0.000 1.009 98 K CA 0.413 56.301 56.287 -0.665 0.000 0.995 98 K CB 0.589 32.795 32.500 -0.489 0.000 0.917 98 K HN 0.512 nan 8.250 nan 0.000 0.481 99 G N 2.452 111.046 108.800 -0.343 0.000 2.451 99 G HA2 0.149 4.109 3.960 -0.000 0.000 0.303 99 G HA3 0.149 4.109 3.960 -0.000 0.000 0.303 99 G C -0.577 174.193 174.900 -0.216 0.000 1.166 99 G CA -0.591 44.366 45.100 -0.239 0.000 0.884 99 G HN 0.597 nan 8.290 nan 0.000 0.514 100 E N 0.421 120.516 120.200 -0.175 0.000 2.409 100 E HA 0.081 4.431 4.350 -0.000 0.000 0.257 100 E C 0.406 176.897 176.600 -0.182 0.000 1.150 100 E CA -0.395 55.916 56.400 -0.149 0.000 0.942 100 E CB 0.794 30.427 29.700 -0.111 0.000 0.979 100 E HN 0.332 nan 8.360 nan 0.000 0.447 101 K N 2.428 122.743 120.400 -0.142 0.000 2.491 101 K HA -0.084 4.236 4.320 -0.000 0.000 0.279 101 K C -0.468 176.031 176.600 -0.169 0.000 1.026 101 K CA 0.648 56.852 56.287 -0.138 0.000 1.070 101 K CB 0.332 32.781 32.500 -0.085 0.000 0.887 101 K HN 0.286 nan 8.250 nan 0.000 0.481 102 K N 3.265 123.526 120.400 -0.232 0.000 2.132 102 K HA 0.140 4.460 4.320 -0.000 0.000 0.241 102 K C 1.067 177.610 176.600 -0.095 0.000 1.000 102 K CA -0.700 55.430 56.287 -0.261 0.000 0.911 102 K CB 0.966 33.068 32.500 -0.663 0.000 1.093 102 K HN 0.534 nan 8.250 nan 0.000 0.460 103 Q N 0.608 120.387 119.800 -0.035 0.000 2.259 103 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 103 Q C 0.130 176.149 176.000 0.032 0.000 0.938 103 Q CA 0.645 56.449 55.803 0.002 0.000 0.872 103 Q CB 0.385 29.124 28.738 0.002 0.000 0.971 103 Q HN 0.591 nan 8.270 nan 0.000 0.494 104 E N 1.950 122.212 120.200 0.104 0.000 2.316 104 E HA 0.146 4.496 4.350 -0.000 0.000 0.275 104 E C -0.755 175.854 176.600 0.015 0.000 1.029 104 E CA -0.185 56.235 56.400 0.032 0.000 0.871 104 E CB 0.661 30.427 29.700 0.110 0.000 1.022 104 E HN 0.070 nan 8.360 nan 0.000 0.418 105 S N 3.222 118.794 115.700 -0.212 0.000 2.568 105 S HA 0.679 5.149 4.470 -0.000 0.000 0.302 105 S C -0.755 173.625 174.600 -0.368 0.000 1.082 105 S CA -0.835 57.328 58.200 -0.061 0.000 1.009 105 S CB 0.888 64.126 63.200 0.065 0.000 1.069 105 S HN 0.365 nan 8.310 nan 0.000 0.500 106 F N 0.262 120.274 119.950 0.103 0.000 2.588 106 F HA 0.639 5.166 4.527 -0.000 0.000 0.310 106 F C -0.791 174.617 175.800 -0.653 0.000 1.082 106 F CA -1.077 56.768 58.000 -0.259 0.000 0.929 106 F CB 1.972 40.678 39.000 -0.490 0.000 1.254 106 F HN 0.547 nan 8.300 nan 0.000 0.455 107 L N 4.142 124.987 121.223 -0.630 0.000 2.316 107 L HA 0.541 4.881 4.340 -0.000 0.000 0.280 107 L C -1.566 174.992 176.870 -0.520 0.000 1.006 107 L CA -0.412 53.914 54.840 -0.856 0.000 0.836 107 L CB 1.083 42.434 42.059 -1.180 0.000 1.221 107 L HN 0.640 nan 8.230 nan 0.000 0.418 108 L N 4.894 125.834 121.223 -0.473 0.000 2.264 108 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 108 L C -0.441 176.433 176.870 0.006 0.000 1.044 108 L CA -0.248 54.471 54.840 -0.202 0.000 0.807 108 L CB 1.257 43.254 42.059 -0.104 0.000 1.192 108 L HN 0.712 nan 8.230 nan 0.000 0.425 109 E N 5.835 126.066 120.200 0.052 0.000 2.145 109 E HA 0.327 4.677 4.350 -0.000 0.000 0.270 109 E C -1.923 174.840 176.600 0.271 0.000 0.906 109 E CA -0.438 56.053 56.400 0.152 0.000 0.761 109 E CB 1.418 31.180 29.700 0.102 0.000 1.116 109 E HN 0.526 nan 8.360 nan 0.000 0.408 110 Y N 1.745 122.055 120.300 0.016 0.000 2.655 110 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 110 Y C 0.657 176.518 175.900 -0.065 0.000 1.154 110 Y CA -0.609 57.508 58.100 0.029 0.000 1.055 110 Y CB 0.140 38.648 38.460 0.080 0.000 1.295 110 Y HN 0.242 nan 8.280 nan 0.000 0.465 111 V N -0.667 119.192 119.914 -0.092 0.000 0.651 111 V HA -0.452 3.668 4.120 -0.000 0.000 0.092 111 V C 1.071 176.898 176.094 -0.444 0.000 1.306 111 V CA 2.512 64.664 62.300 -0.247 0.000 3.223 111 V CB -2.263 29.366 31.823 -0.323 0.000 0.459 111 V HN 1.518 nan 8.190 nan 0.000 0.455 112 S N 0.337 115.389 115.700 -1.081 0.000 3.559 112 S HA -0.104 4.366 4.470 -0.000 0.000 0.369 112 S C 0.240 174.448 174.600 -0.652 0.000 0.987 112 S CA 1.157 58.628 58.200 -1.215 0.000 1.187 112 S CB -1.216 61.703 63.200 -0.468 0.000 0.914 112 S HN 2.103 nan 8.310 nan 0.000 0.480 113 A N 1.309 123.783 122.820 -0.575 0.000 2.371 113 A HA 0.545 4.865 4.320 -0.000 0.000 0.257 113 A C 0.530 178.036 177.584 -0.130 0.000 1.089 113 A CA -0.515 51.319 52.037 -0.338 0.000 0.794 113 A CB 0.269 18.867 19.000 -0.670 0.000 1.029 113 A HN 0.454 nan 8.150 nan 0.000 0.488 114 N N 2.299 120.925 118.700 -0.124 0.000 2.412 114 N HA 0.131 4.871 4.740 -0.000 0.000 0.258 114 N C -2.225 173.223 175.510 -0.103 0.000 1.236 114 N CA -0.871 52.130 53.050 -0.081 0.000 0.882 114 N CB 0.398 38.839 38.487 -0.078 0.000 1.066 114 N HN 0.367 nan 8.380 nan 0.000 0.465 115 P HA 0.073 nan 4.420 nan 0.000 0.228 115 P C -0.001 177.236 177.300 -0.106 0.000 1.748 115 P CA 0.092 63.140 63.100 -0.087 0.000 0.909 115 P CB -0.647 31.017 31.700 -0.061 0.000 1.882 116 T N -3.804 110.642 114.554 -0.181 0.000 3.145 116 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 116 T C 0.600 175.104 174.700 -0.326 0.000 1.003 116 T CA -0.202 61.749 62.100 -0.248 0.000 0.901 116 T CB 0.373 69.002 68.868 -0.399 0.000 1.112 116 T HN 0.259 nan 8.240 nan 0.000 0.535 117 G N 1.724 110.318 108.800 -0.343 0.000 2.328 117 G HA2 0.518 4.478 3.960 -0.000 0.000 0.295 117 G HA3 0.518 4.478 3.960 -0.000 0.000 0.295 117 G C -3.404 171.160 174.900 -0.560 0.000 1.413 117 G CA -0.980 43.743 45.100 -0.627 0.000 0.817 117 G HN 0.032 nan 8.290 nan 0.000 0.546 118 P HA 0.347 nan 4.420 nan 0.000 0.274 118 P C 0.221 177.309 177.300 -0.355 0.000 1.237 118 P CA -0.339 62.531 63.100 -0.383 0.000 0.793 118 P CB 0.876 32.396 31.700 -0.299 0.000 0.977 119 L N 2.240 123.317 121.223 -0.243 0.000 2.499 119 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 119 L C 1.402 178.267 176.870 -0.008 0.000 1.195 119 L CA 0.157 54.884 54.840 -0.187 0.000 0.882 119 L CB -0.665 41.315 42.059 -0.131 0.000 1.133 119 L HN 0.452 nan 8.230 nan 0.000 0.483 120 H N 1.847 120.990 119.070 0.122 0.000 2.597 120 H HA 0.009 4.564 4.556 -0.000 0.000 0.370 120 H C 0.865 176.217 175.328 0.041 0.000 1.281 120 H CA -0.921 55.154 56.048 0.045 0.000 1.422 120 H CB 1.568 31.292 29.762 -0.063 0.000 1.524 120 H HN 0.541 nan 8.280 nan 0.000 0.607 121 I N 1.456 122.117 120.570 0.152 0.000 2.493 121 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 121 I C 2.286 178.421 176.117 0.029 0.000 1.160 121 I CA 1.272 62.604 61.300 0.054 0.000 1.445 121 I CB -0.725 37.317 38.000 0.069 0.000 1.086 121 I HN 0.800 nan 8.210 nan 0.000 0.433 122 G N -1.314 107.493 108.800 0.012 0.000 2.498 122 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 122 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 122 G C 1.304 176.125 174.900 -0.131 0.000 1.119 122 G CA 0.795 45.860 45.100 -0.058 0.000 0.766 122 G HN 0.549 nan 8.290 nan 0.000 0.552 123 H N -0.342 118.728 119.070 -0.000 0.000 2.548 123 H HA 0.358 4.914 4.556 -0.000 0.000 0.268 123 H C 2.646 177.938 175.328 -0.060 0.000 0.975 123 H CA 0.412 56.443 56.048 -0.028 0.000 1.195 123 H CB 0.417 30.143 29.762 -0.060 0.000 1.397 123 H HN 0.386 nan 8.280 nan 0.000 0.572 124 A N 1.035 123.814 122.820 -0.068 0.000 1.898 124 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 124 A C 2.221 179.662 177.584 -0.239 0.000 1.181 124 A CA 1.384 53.222 52.037 -0.332 0.000 0.620 124 A CB -0.377 18.091 19.000 -0.886 0.000 0.819 124 A HN 0.317 nan 8.150 nan 0.000 0.442 125 R N -0.652 119.846 120.500 -0.002 0.000 2.073 125 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 125 R C 2.318 178.735 176.300 0.196 0.000 1.134 125 R CA 1.600 57.849 56.100 0.248 0.000 0.952 125 R CB -0.722 29.762 30.300 0.306 0.000 0.850 125 R HN 0.477 nan 8.270 nan 0.000 0.433 126 G N -0.039 108.859 108.800 0.163 0.000 2.446 126 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 126 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 126 G C 1.506 176.611 174.900 0.340 0.000 1.168 126 G CA 0.933 46.165 45.100 0.221 0.000 0.771 126 G HN 0.503 nan 8.290 nan 0.000 0.551 127 A N -0.037 122.948 122.820 0.276 0.000 1.883 127 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 127 A C 2.637 180.400 177.584 0.297 0.000 1.186 127 A CA 2.040 54.273 52.037 0.326 0.000 0.624 127 A CB -0.762 18.309 19.000 0.119 0.000 0.822 127 A HN 0.285 nan 8.150 nan 0.000 0.444 128 V N -1.470 118.537 119.914 0.156 0.000 2.307 128 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 128 V C 2.266 178.427 176.094 0.112 0.000 1.045 128 V CA 2.031 64.396 62.300 0.107 0.000 1.024 128 V CB -0.896 30.977 31.823 0.084 0.000 0.651 128 V HN 0.611 nan 8.190 nan 0.000 0.449 129 F N 1.746 121.709 119.950 0.021 0.000 2.095 129 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 129 F C 2.213 177.933 175.800 -0.133 0.000 1.104 129 F CA 1.940 59.916 58.000 -0.039 0.000 1.232 129 F CB -0.691 38.297 39.000 -0.020 0.000 0.987 129 F HN 0.166 nan 8.300 nan 0.000 0.475 130 G N -1.064 107.739 108.800 0.004 0.000 2.408 130 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 130 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 130 G C 1.191 175.773 174.900 -0.530 0.000 1.150 130 G CA 1.044 45.812 45.100 -0.553 0.000 0.776 130 G HN 0.435 nan 8.290 nan 0.000 0.542 131 D N -0.199 120.097 120.400 -0.173 0.000 2.149 131 D HA -0.050 4.590 4.640 -0.000 0.000 0.201 131 D C 2.598 178.809 176.300 -0.149 0.000 0.972 131 D CA 1.496 55.473 54.000 -0.039 0.000 0.835 131 D CB -0.051 40.811 40.800 0.103 0.000 0.966 131 D HN 0.214 nan 8.370 nan 0.000 0.476 132 T N 0.625 115.061 114.554 -0.197 0.000 2.708 132 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 132 T C 1.991 176.476 174.700 -0.359 0.000 1.037 132 T CA 0.464 62.412 62.100 -0.253 0.000 1.146 132 T CB -0.399 68.313 68.868 -0.261 0.000 0.865 132 T HN 0.153 nan 8.240 nan 0.000 0.435 133 L N 0.868 121.799 121.223 -0.488 0.000 2.013 133 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 133 L C 2.676 179.149 176.870 -0.661 0.000 1.073 133 L CA 1.836 56.358 54.840 -0.531 0.000 0.753 133 L CB -0.991 40.770 42.059 -0.498 0.000 0.890 133 L HN 0.368 nan 8.230 nan 0.000 0.432 134 T N -0.829 113.373 114.554 -0.588 0.000 2.652 134 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 134 T C 1.902 176.354 174.700 -0.414 0.000 1.039 134 T CA 1.490 63.233 62.100 -0.594 0.000 1.153 134 T CB -0.250 68.550 68.868 -0.113 0.000 0.863 134 T HN 0.338 nan 8.240 nan 0.000 0.428 135 R N 0.220 120.566 120.500 -0.257 0.000 2.105 135 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 135 R C 2.400 178.579 176.300 -0.202 0.000 1.135 135 R CA 1.019 57.015 56.100 -0.173 0.000 0.967 135 R CB -0.549 29.670 30.300 -0.136 0.000 0.861 135 R HN 0.223 nan 8.270 nan 0.000 0.442 136 L N 0.602 121.655 121.223 -0.283 0.000 2.027 136 L HA -0.039 4.301 4.340 -0.000 0.000 0.206 136 L C 2.254 178.910 176.870 -0.356 0.000 1.074 136 L CA 1.957 56.636 54.840 -0.268 0.000 0.745 136 L CB -0.792 41.117 42.059 -0.251 0.000 0.898 136 L HN 0.123 nan 8.230 nan 0.000 0.433 137 A N -0.427 122.025 122.820 -0.613 0.000 1.892 137 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 137 A C 2.446 179.870 177.584 -0.267 0.000 1.188 137 A CA 2.156 53.719 52.037 -0.789 0.000 0.631 137 A CB -0.614 17.714 19.000 -1.119 0.000 0.822 137 A HN 0.462 nan 8.150 nan 0.000 0.447 138 R N -1.729 118.658 120.500 -0.189 0.000 2.081 138 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 138 R C 2.194 178.469 176.300 -0.042 0.000 1.131 138 R CA 1.716 57.791 56.100 -0.041 0.000 0.960 138 R CB -0.613 29.680 30.300 -0.011 0.000 0.856 138 R HN 0.821 nan 8.270 nan 0.000 0.436 139 H N 0.048 119.030 119.070 -0.148 0.000 2.352 139 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 139 H C 1.332 176.570 175.328 -0.151 0.000 1.097 139 H CA 1.759 57.723 56.048 -0.140 0.000 1.311 139 H CB -0.030 29.638 29.762 -0.158 0.000 1.377 139 H HN 0.121 nan 8.280 nan 0.000 0.504 140 L N -0.907 120.246 121.223 -0.115 0.000 2.599 140 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 140 L C 1.586 178.288 176.870 -0.280 0.000 1.141 140 L CA 0.569 55.309 54.840 -0.167 0.000 0.877 140 L CB 0.104 42.128 42.059 -0.058 0.000 1.009 140 L HN 0.680 nan 8.230 nan 0.000 0.447 141 G N -1.373 107.292 108.800 -0.226 0.000 2.141 141 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 141 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 141 G C -0.079 174.676 174.900 -0.242 0.000 0.984 141 G CA -0.559 44.395 45.100 -0.242 0.000 0.660 141 G HN 0.247 nan 8.290 nan 0.000 0.525 142 Y N 0.968 121.228 120.300 -0.067 0.000 2.309 142 Y HA 0.476 5.026 4.550 -0.000 0.000 0.327 142 Y C 1.243 177.242 175.900 0.165 0.000 1.172 142 Y CA -0.244 57.906 58.100 0.085 0.000 1.280 142 Y CB 0.789 39.323 38.460 0.123 0.000 1.234 142 Y HN -0.017 nan 8.280 nan 0.000 0.512 143 K N 3.780 124.392 120.400 0.354 0.000 2.349 143 K HA 0.223 4.543 4.320 -0.000 0.000 0.288 143 K C -1.362 175.529 176.600 0.485 0.000 1.058 143 K CA 0.174 56.651 56.287 0.317 0.000 0.953 143 K CB 0.313 32.940 32.500 0.210 0.000 0.997 143 K HN 0.530 nan 8.250 nan 0.000 0.477 144 F N 3.147 123.242 119.950 0.242 0.000 2.831 144 F HA 0.246 4.773 4.527 -0.000 0.000 0.346 144 F C -0.845 175.040 175.800 0.143 0.000 1.224 144 F CA -0.829 57.305 58.000 0.224 0.000 1.048 144 F CB 1.210 40.297 39.000 0.144 0.000 1.339 144 F HN 0.443 nan 8.300 nan 0.000 0.514 145 N N 1.928 120.633 118.700 0.009 0.000 2.456 145 N HA 0.629 5.369 4.740 -0.000 0.000 0.296 145 N C -0.956 174.519 175.510 -0.058 0.000 1.102 145 N CA -0.341 52.720 53.050 0.018 0.000 0.924 145 N CB 1.683 40.171 38.487 0.003 0.000 1.186 145 N HN 0.519 nan 8.380 nan 0.000 0.492 146 T N -2.019 112.583 114.554 0.080 0.000 2.887 146 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 146 T C -0.744 174.004 174.700 0.079 0.000 1.021 146 T CA -0.878 61.306 62.100 0.140 0.000 1.000 146 T CB 1.958 71.012 68.868 0.310 0.000 1.034 146 T HN 0.474 nan 8.240 nan 0.000 0.467 147 E N 0.936 121.182 120.200 0.077 0.000 2.343 147 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 147 E C -2.198 174.408 176.600 0.010 0.000 0.910 147 E CA -0.913 55.507 56.400 0.034 0.000 0.757 147 E CB 2.221 31.977 29.700 0.093 0.000 1.218 147 E HN 0.717 nan 8.360 nan 0.000 0.435 148 Y N 3.368 123.506 120.300 -0.271 0.000 2.376 148 Y HA 0.408 4.958 4.550 -0.000 0.000 0.340 148 Y C -1.892 173.944 175.900 -0.106 0.000 0.965 148 Y CA -0.913 57.001 58.100 -0.310 0.000 1.078 148 Y CB 1.137 39.128 38.460 -0.782 0.000 1.193 148 Y HN 0.581 nan 8.280 nan 0.000 0.452 149 Y N 6.108 126.311 120.300 -0.162 0.000 2.341 149 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 149 Y C -1.057 174.823 175.900 -0.033 0.000 0.997 149 Y CA -0.849 57.137 58.100 -0.191 0.000 1.149 149 Y CB 0.839 39.034 38.460 -0.442 0.000 1.171 149 Y HN 0.407 nan 8.280 nan 0.000 0.494 150 V N 6.782 126.501 119.914 -0.323 0.000 2.348 150 V HA 0.138 4.258 4.120 -0.000 0.000 0.270 150 V C 0.024 175.857 176.094 -0.436 0.000 1.037 150 V CA -0.848 61.353 62.300 -0.164 0.000 0.872 150 V CB 0.542 32.342 31.823 -0.038 0.000 1.002 150 V HN 0.748 nan 8.190 nan 0.000 0.464 151 N N 4.850 123.413 118.700 -0.228 0.000 2.971 151 N HA 0.037 4.777 4.740 -0.000 0.000 0.294 151 N C 0.244 175.725 175.510 -0.049 0.000 1.210 151 N CA 0.049 53.027 53.050 -0.120 0.000 1.157 151 N CB 0.404 38.901 38.487 0.017 0.000 1.450 151 N HN 0.822 nan 8.380 nan 0.000 0.527 152 D N -0.747 119.606 120.400 -0.078 0.000 2.525 152 D HA 0.081 4.721 4.640 -0.000 0.000 0.229 152 D C 0.380 176.687 176.300 0.011 0.000 1.202 152 D CA -0.542 53.444 54.000 -0.023 0.000 0.828 152 D CB -0.147 40.626 40.800 -0.044 0.000 1.008 152 D HN 0.115 nan 8.370 nan 0.000 0.493 153 A N 0.052 122.894 122.820 0.037 0.000 2.483 153 A HA 0.485 4.805 4.320 -0.000 0.000 0.238 153 A C 1.778 179.403 177.584 0.069 0.000 1.070 153 A CA 0.227 52.295 52.037 0.052 0.000 0.770 153 A CB 0.274 19.321 19.000 0.079 0.000 1.008 153 A HN 0.263 nan 8.150 nan 0.000 0.497 154 G N 0.927 109.760 108.800 0.055 0.000 2.469 154 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 154 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 154 G C 1.084 176.062 174.900 0.129 0.000 1.136 154 G CA 1.094 46.248 45.100 0.089 0.000 0.759 154 G HN 0.846 nan 8.290 nan 0.000 0.562 155 N N 0.182 118.931 118.700 0.083 0.000 2.396 155 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 155 N C 2.175 177.771 175.510 0.143 0.000 1.028 155 N CA 0.722 53.817 53.050 0.075 0.000 0.893 155 N CB -0.058 38.445 38.487 0.027 0.000 0.967 155 N HN 0.395 nan 8.380 nan 0.000 0.440 156 Q N 0.873 120.766 119.800 0.156 0.000 2.123 156 Q HA 0.059 4.399 4.340 -0.000 0.000 0.196 156 Q C 2.171 178.291 176.000 0.200 0.000 0.958 156 Q CA 0.663 56.573 55.803 0.178 0.000 0.841 156 Q CB 0.162 28.991 28.738 0.152 0.000 0.915 156 Q HN 0.544 nan 8.270 nan 0.000 0.455 157 I N -3.175 117.507 120.570 0.186 0.000 3.793 157 I HA 0.055 4.224 4.170 -0.000 0.000 0.315 157 I C 1.928 178.179 176.117 0.224 0.000 1.275 157 I CA -0.024 61.392 61.300 0.193 0.000 1.214 157 I CB -0.294 37.784 38.000 0.129 0.000 1.018 157 I HN -0.097 nan 8.210 nan 0.000 0.439 158 Y N 1.871 122.240 120.300 0.114 0.000 2.128 158 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 158 Y C 2.300 178.266 175.900 0.109 0.000 1.154 158 Y CA 2.017 60.172 58.100 0.092 0.000 1.149 158 Y CB -0.124 38.373 38.460 0.060 0.000 0.976 158 Y HN 0.207 nan 8.280 nan 0.000 0.505 159 L N -0.611 120.741 121.223 0.215 0.000 2.079 159 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 159 L C 2.367 179.315 176.870 0.130 0.000 1.081 159 L CA 1.357 56.248 54.840 0.086 0.000 0.752 159 L CB -0.461 41.584 42.059 -0.024 0.000 0.896 159 L HN 0.414 nan 8.230 nan 0.000 0.433 160 L N -0.312 121.113 121.223 0.336 0.000 2.046 160 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 160 L C 2.302 179.294 176.870 0.203 0.000 1.077 160 L CA 2.109 57.187 54.840 0.397 0.000 0.747 160 L CB -0.925 41.326 42.059 0.320 0.000 0.896 160 L HN 0.160 nan 8.230 nan 0.000 0.432 161 G N -0.599 108.250 108.800 0.081 0.000 2.408 161 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 161 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 161 G C 1.571 176.434 174.900 -0.061 0.000 1.150 161 G CA 0.889 45.994 45.100 0.009 0.000 0.776 161 G HN 0.396 nan 8.290 nan 0.000 0.542 162 L N 1.191 122.307 121.223 -0.179 0.000 2.017 162 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 162 L C 2.932 179.795 176.870 -0.012 0.000 1.073 162 L CA 2.384 57.129 54.840 -0.159 0.000 0.745 162 L CB -0.565 41.383 42.059 -0.186 0.000 0.894 162 L HN 0.168 nan 8.230 nan 0.000 0.432 163 S N -0.415 115.331 115.700 0.077 0.000 2.383 163 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 163 S C 1.955 176.641 174.600 0.143 0.000 1.026 163 S CA 1.655 59.954 58.200 0.165 0.000 0.981 163 S CB -0.454 62.906 63.200 0.267 0.000 0.818 163 S HN 0.456 nan 8.310 nan 0.000 0.472 164 I N 1.092 121.747 120.570 0.142 0.000 2.252 164 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 164 I C 2.314 178.499 176.117 0.114 0.000 1.102 164 I CA 0.752 62.141 61.300 0.149 0.000 1.385 164 I CB -0.336 37.811 38.000 0.244 0.000 1.064 164 I HN 0.226 nan 8.210 nan 0.000 0.414 165 L N 0.431 121.729 121.223 0.126 0.000 2.013 165 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 165 L C 2.241 179.101 176.870 -0.017 0.000 1.073 165 L CA 1.970 56.875 54.840 0.109 0.000 0.753 165 L CB -0.409 41.698 42.059 0.080 0.000 0.890 165 L HN 0.082 nan 8.230 nan 0.000 0.432 166 L N -0.454 120.748 121.223 -0.035 0.000 2.093 166 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 166 L C 2.817 179.659 176.870 -0.046 0.000 1.085 166 L CA 1.944 56.718 54.840 -0.110 0.000 0.755 166 L CB -1.183 40.772 42.059 -0.172 0.000 0.904 166 L HN 0.620 nan 8.230 nan 0.000 0.435 167 S N -2.205 113.507 115.700 0.020 0.000 2.461 167 S HA -0.053 4.417 4.470 -0.000 0.000 0.228 167 S C 1.971 176.502 174.600 -0.116 0.000 1.005 167 S CA 0.710 58.915 58.200 0.007 0.000 0.942 167 S CB -0.537 62.686 63.200 0.039 0.000 0.776 167 S HN 0.129 nan 8.310 nan 0.000 0.514 168 V N 2.123 121.928 119.914 -0.183 0.000 2.358 168 V HA -0.113 4.007 4.120 -0.000 0.000 0.246 168 V C 2.675 178.561 176.094 -0.347 0.000 1.047 168 V CA 1.929 64.009 62.300 -0.367 0.000 1.035 168 V CB -0.566 30.865 31.823 -0.654 0.000 0.658 168 V HN 0.505 nan 8.190 nan 0.000 0.452 169 K N -0.611 119.649 120.400 -0.233 0.000 2.097 169 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 169 K C 2.159 178.653 176.600 -0.176 0.000 1.049 169 K CA 1.679 57.855 56.287 -0.185 0.000 0.933 169 K CB -0.017 32.399 32.500 -0.140 0.000 0.717 169 K HN 0.507 nan 8.250 nan 0.000 0.442 170 E N -0.270 119.843 120.200 -0.146 0.000 2.244 170 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 170 E C 1.750 178.257 176.600 -0.155 0.000 0.939 170 E CA 0.616 56.964 56.400 -0.088 0.000 0.884 170 E CB 0.395 30.115 29.700 0.033 0.000 0.850 170 E HN 0.209 nan 8.360 nan 0.000 0.481 171 S N -0.602 114.977 115.700 -0.201 0.000 2.486 171 S HA 0.115 4.585 4.470 -0.000 0.000 0.220 171 S C 1.678 175.995 174.600 -0.472 0.000 1.011 171 S CA 0.060 58.121 58.200 -0.232 0.000 0.921 171 S CB 0.127 63.258 63.200 -0.115 0.000 0.785 171 S HN 0.216 nan 8.310 nan 0.000 0.517 172 I N -0.492 119.736 120.570 -0.570 0.000 3.718 172 I HA 0.276 4.446 4.170 -0.000 0.000 0.297 172 I C 1.303 176.956 176.117 -0.773 0.000 1.220 172 I CA 0.212 61.098 61.300 -0.690 0.000 1.381 172 I CB 0.226 37.785 38.000 -0.735 0.000 1.238 172 I HN 0.196 nan 8.210 nan 0.000 0.448 173 L N -0.053 120.812 121.223 -0.598 0.000 2.554 173 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 173 L C 0.602 177.369 176.870 -0.171 0.000 1.104 173 L CA 0.554 55.191 54.840 -0.338 0.000 0.866 173 L CB -0.634 41.293 42.059 -0.220 0.000 1.047 173 L HN 0.224 nan 8.230 nan 0.000 0.468 174 H N -0.534 118.475 119.070 -0.103 0.000 2.899 174 H HA -0.153 4.403 4.556 -0.000 0.000 0.282 174 H C 0.382 175.682 175.328 -0.047 0.000 1.198 174 H CA 0.932 56.941 56.048 -0.065 0.000 1.140 174 H CB -1.662 28.067 29.762 -0.056 0.000 1.317 174 H HN 0.563 nan 8.280 nan 0.000 0.375 175 E N 0.877 121.085 120.200 0.013 0.000 2.250 175 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 175 E C 0.161 176.755 176.600 -0.010 0.000 1.018 175 E CA -0.845 55.556 56.400 0.002 0.000 0.873 175 E CB 1.637 31.325 29.700 -0.020 0.000 1.134 175 E HN 0.267 nan 8.360 nan 0.000 0.403 176 N N 1.438 120.133 118.700 -0.008 0.000 2.452 176 N HA 0.103 4.843 4.740 -0.000 0.000 0.266 176 N C -0.638 174.839 175.510 -0.055 0.000 1.175 176 N CA -0.144 52.898 53.050 -0.012 0.000 0.945 176 N CB 0.728 39.213 38.487 -0.004 0.000 1.063 176 N HN 0.412 nan 8.380 nan 0.000 0.472 177 V N 0.646 120.507 119.914 -0.089 0.000 2.823 177 V HA 0.457 4.577 4.120 -0.000 0.000 0.312 177 V C 0.019 175.957 176.094 -0.261 0.000 1.072 177 V CA -1.149 61.021 62.300 -0.216 0.000 0.937 177 V CB 1.919 33.522 31.823 -0.367 0.000 1.013 177 V HN 0.490 nan 8.190 nan 0.000 0.430 178 E N 1.810 121.853 120.200 -0.260 0.000 2.344 178 E HA 0.304 4.654 4.350 -0.000 0.000 0.270 178 E C -1.663 174.706 176.600 -0.385 0.000 1.021 178 E CA 0.188 56.462 56.400 -0.210 0.000 0.887 178 E CB 1.088 30.708 29.700 -0.133 0.000 0.997 178 E HN 0.726 nan 8.360 nan 0.000 0.429 179 Y N 2.885 123.078 120.300 -0.178 0.000 2.352 179 Y HA 0.279 4.829 4.550 -0.000 0.000 0.339 179 Y C -1.603 174.179 175.900 -0.196 0.000 0.992 179 Y CA -1.989 55.919 58.100 -0.321 0.000 1.100 179 Y CB 1.180 39.323 38.460 -0.528 0.000 1.192 179 Y HN 0.419 nan 8.280 nan 0.000 0.458 180 P HA 0.142 nan 4.420 nan 0.000 0.277 180 P C 0.285 177.699 177.300 0.190 0.000 1.276 180 P CA -0.311 62.839 63.100 0.082 0.000 0.788 180 P CB 1.008 32.759 31.700 0.086 0.000 1.114 181 E N -0.854 119.443 120.200 0.163 0.000 2.285 181 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 181 E C 0.111 176.827 176.600 0.194 0.000 0.997 181 E CA 1.031 57.533 56.400 0.171 0.000 0.845 181 E CB 0.068 29.830 29.700 0.104 0.000 0.782 181 E HN 0.426 nan 8.360 nan 0.000 0.491 182 Q N 0.367 120.283 119.800 0.195 0.000 2.309 182 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 182 Q C -0.924 175.173 176.000 0.161 0.000 1.023 182 Q CA -0.696 55.182 55.803 0.126 0.000 0.758 182 Q CB 1.594 30.369 28.738 0.062 0.000 1.247 182 Q HN 0.085 nan 8.270 nan 0.000 0.455 183 Y N -0.656 119.603 120.300 -0.067 0.000 2.609 183 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 183 Y C -1.731 174.140 175.900 -0.049 0.000 1.129 183 Y CA -1.539 56.483 58.100 -0.129 0.000 1.040 183 Y CB 0.628 39.119 38.460 0.052 0.000 1.310 183 Y HN 0.263 nan 8.280 nan 0.000 0.460 184 Y N 2.970 123.392 120.300 0.204 0.000 2.327 184 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 184 Y C 0.155 176.108 175.900 0.090 0.000 1.035 184 Y CA -1.323 56.862 58.100 0.141 0.000 1.165 184 Y CB 1.001 39.588 38.460 0.212 0.000 1.181 184 Y HN 0.606 nan 8.280 nan 0.000 0.494 185 K N 1.497 122.007 120.400 0.182 0.000 2.443 185 K HA 0.956 5.276 4.320 -0.000 0.000 0.251 185 K C -0.394 176.266 176.600 0.100 0.000 0.972 185 K CA -0.973 55.360 56.287 0.077 0.000 0.833 185 K CB 2.823 35.304 32.500 -0.031 0.000 1.317 185 K HN 0.806 nan 8.250 nan 0.000 0.441 186 G N 0.484 109.306 108.800 0.038 0.000 2.361 186 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.331 186 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.331 186 G C -0.055 174.877 174.900 0.054 0.000 1.324 186 G CA -0.202 44.965 45.100 0.110 0.000 0.984 186 G HN 0.702 nan 8.290 nan 0.000 0.586 187 E N -1.081 119.197 120.200 0.129 0.000 2.118 187 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 187 E C 2.091 178.761 176.600 0.116 0.000 0.992 187 E CA 2.285 58.749 56.400 0.106 0.000 0.804 187 E CB -0.207 29.565 29.700 0.119 0.000 0.741 187 E HN 0.642 nan 8.360 nan 0.000 0.458 188 Y N -0.659 119.681 120.300 0.067 0.000 2.293 188 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 188 Y C 1.923 177.869 175.900 0.078 0.000 1.137 188 Y CA 0.603 58.738 58.100 0.059 0.000 1.202 188 Y CB -0.450 38.035 38.460 0.042 0.000 0.990 188 Y HN -0.010 nan 8.280 nan 0.000 0.537 189 I N 0.864 121.010 120.570 -0.707 0.000 2.439 189 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 189 I C 2.412 178.445 176.117 -0.140 0.000 1.139 189 I CA 1.210 62.201 61.300 -0.515 0.000 1.438 189 I CB -0.347 37.361 38.000 -0.486 0.000 1.085 189 I HN 0.347 nan 8.210 nan 0.000 0.427 190 V N -2.645 117.221 119.914 -0.080 0.000 2.591 190 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 190 V C 1.888 177.992 176.094 0.017 0.000 1.053 190 V CA 1.536 63.824 62.300 -0.021 0.000 1.068 190 V CB -0.871 30.944 31.823 -0.014 0.000 0.689 190 V HN 0.217 nan 8.190 nan 0.000 0.462 191 D N 0.731 121.154 120.400 0.039 0.000 2.117 191 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 191 D C 1.950 178.321 176.300 0.119 0.000 0.982 191 D CA 1.543 55.588 54.000 0.075 0.000 0.828 191 D CB -0.226 40.626 40.800 0.087 0.000 0.967 191 D HN 0.474 nan 8.370 nan 0.000 0.464 192 L N 0.804 122.105 121.223 0.130 0.000 2.109 192 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 192 L C 2.084 179.142 176.870 0.313 0.000 1.086 192 L CA 1.205 56.182 54.840 0.227 0.000 0.760 192 L CB -0.728 41.441 42.059 0.184 0.000 0.910 192 L HN -0.043 nan 8.230 nan 0.000 0.437 193 A N -0.841 122.088 122.820 0.182 0.000 1.933 193 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 193 A C 2.338 179.997 177.584 0.125 0.000 1.175 193 A CA 1.759 53.877 52.037 0.135 0.000 0.628 193 A CB -0.434 18.574 19.000 0.013 0.000 0.814 193 A HN 0.458 nan 8.150 nan 0.000 0.444 194 K N -0.613 119.854 120.400 0.112 0.000 2.103 194 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 194 K C 1.956 178.673 176.600 0.195 0.000 1.052 194 K CA 1.311 57.672 56.287 0.122 0.000 0.945 194 K CB -0.106 32.441 32.500 0.078 0.000 0.722 194 K HN 0.598 nan 8.250 nan 0.000 0.443 195 E N 0.391 120.736 120.200 0.240 0.000 2.106 195 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 195 E C 1.963 178.714 176.600 0.252 0.000 0.984 195 E CA 0.891 57.471 56.400 0.300 0.000 0.806 195 E CB 0.018 29.985 29.700 0.444 0.000 0.750 195 E HN 0.298 nan 8.360 nan 0.000 0.458 196 A N 0.698 123.689 122.820 0.285 0.000 1.873 196 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 196 A C 1.929 179.753 177.584 0.400 0.000 1.186 196 A CA 0.965 53.083 52.037 0.136 0.000 0.616 196 A CB -0.698 18.542 19.000 0.400 0.000 0.823 196 A HN 0.346 nan 8.150 nan 0.000 0.442 197 F N 0.613 120.696 119.950 0.222 0.000 2.216 197 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 197 F C 2.122 177.993 175.800 0.118 0.000 1.085 197 F CA 1.972 60.086 58.000 0.190 0.000 1.326 197 F CB -0.048 38.913 39.000 -0.066 0.000 1.027 197 F HN 0.303 nan 8.300 nan 0.000 0.497 198 E N 0.417 120.667 120.200 0.083 0.000 2.107 198 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 198 E C 2.061 178.547 176.600 -0.190 0.000 0.982 198 E CA 1.219 57.590 56.400 -0.049 0.000 0.809 198 E CB -0.093 29.626 29.700 0.032 0.000 0.756 198 E HN 0.314 nan 8.360 nan 0.000 0.459 199 K N -1.016 119.207 120.400 -0.295 0.000 2.044 199 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 199 K C 1.357 177.499 176.600 -0.763 0.000 1.049 199 K CA 1.317 57.242 56.287 -0.603 0.000 0.945 199 K CB -0.293 31.639 32.500 -0.947 0.000 0.724 199 K HN 0.121 nan 8.250 nan 0.000 0.440 200 F N 0.093 119.750 119.950 -0.489 0.000 2.582 200 F HA 0.377 4.904 4.527 -0.000 0.000 0.290 200 F C 1.053 176.609 175.800 -0.408 0.000 1.115 200 F CA 0.544 58.145 58.000 -0.665 0.000 1.445 200 F CB 0.313 38.543 39.000 -1.282 0.000 1.126 200 F HN 0.262 nan 8.300 nan 0.000 0.574 201 G N 0.677 109.374 108.800 -0.172 0.000 2.758 201 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.686 201 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.686 201 G C 0.519 175.391 174.900 -0.047 0.000 1.389 201 G CA -0.058 44.886 45.100 -0.261 0.000 0.845 201 G HN 0.250 nan 8.290 nan 0.000 0.572 202 K N 0.198 120.520 120.400 -0.131 0.000 2.113 202 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 202 K C 2.321 179.111 176.600 0.317 0.000 1.047 202 K CA 2.379 58.831 56.287 0.276 0.000 0.928 202 K CB -0.185 32.466 32.500 0.251 0.000 0.716 202 K HN 0.695 nan 8.250 nan 0.000 0.446 203 E N -0.477 119.817 120.200 0.156 0.000 2.160 203 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 203 E C 1.718 178.367 176.600 0.083 0.000 0.991 203 E CA 1.154 57.616 56.400 0.104 0.000 0.810 203 E CB -0.242 29.492 29.700 0.057 0.000 0.742 203 E HN 0.319 nan 8.360 nan 0.000 0.466 204 F N 0.613 120.481 119.950 -0.137 0.000 2.325 204 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 204 F C 0.508 176.052 175.800 -0.425 0.000 1.090 204 F CA 0.474 58.247 58.000 -0.379 0.000 1.392 204 F CB 0.147 38.748 39.000 -0.665 0.000 1.053 204 F HN -0.183 nan 8.300 nan 0.000 0.521 205 F N 1.758 121.717 119.950 0.015 0.000 2.652 205 F HA 0.211 4.738 4.527 -0.000 0.000 0.352 205 F C 0.516 176.249 175.800 -0.112 0.000 1.259 205 F CA -0.201 57.772 58.000 -0.045 0.000 1.249 205 F CB -0.675 38.379 39.000 0.089 0.000 1.628 205 F HN -0.124 nan 8.300 nan 0.000 0.654 206 S N -0.972 114.643 115.700 -0.142 0.000 2.667 206 S HA 0.354 4.824 4.470 -0.000 0.000 0.292 206 S C 0.713 175.218 174.600 -0.158 0.000 1.126 206 S CA -1.016 57.115 58.200 -0.115 0.000 0.881 206 S CB 1.665 64.791 63.200 -0.124 0.000 1.132 206 S HN 0.439 nan 8.310 nan 0.000 0.492 207 E N 0.854 120.994 120.200 -0.100 0.000 2.267 207 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 207 E C 1.708 178.256 176.600 -0.086 0.000 0.998 207 E CA 1.470 57.824 56.400 -0.078 0.000 0.830 207 E CB -0.080 29.602 29.700 -0.031 0.000 0.751 207 E HN 0.863 nan 8.360 nan 0.000 0.491 208 E N 0.215 120.338 120.200 -0.128 0.000 2.285 208 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 208 E C 1.297 177.778 176.600 -0.198 0.000 0.997 208 E CA 0.556 56.880 56.400 -0.126 0.000 0.845 208 E CB 0.028 29.656 29.700 -0.121 0.000 0.782 208 E HN 0.067 nan 8.360 nan 0.000 0.491 209 N N 0.701 119.190 118.700 -0.352 0.000 2.270 209 N HA 0.159 4.899 4.740 -0.000 0.000 0.198 209 N C 1.552 176.841 175.510 -0.368 0.000 1.117 209 N CA 0.041 52.770 53.050 -0.536 0.000 0.845 209 N CB 0.275 37.981 38.487 -1.302 0.000 0.980 209 N HN 0.280 nan 8.380 nan 0.000 0.486 210 I N 2.085 122.516 120.570 -0.231 0.000 2.118 210 I HA -0.212 3.958 4.170 -0.000 0.000 0.241 210 I C -0.548 175.500 176.117 -0.115 0.000 1.070 210 I CA 1.552 62.732 61.300 -0.200 0.000 1.327 210 I CB -1.333 36.465 38.000 -0.337 0.000 1.034 210 I HN 0.053 nan 8.210 nan 0.000 0.405 211 P HA -0.030 nan 4.420 nan 0.000 0.225 211 P C 1.551 178.879 177.300 0.046 0.000 1.156 211 P CA 1.200 64.335 63.100 0.058 0.000 0.787 211 P CB 0.061 31.828 31.700 0.112 0.000 0.802 212 S N -0.140 115.564 115.700 0.007 0.000 2.387 212 S HA -0.026 4.444 4.470 -0.000 0.000 0.226 212 S C 1.859 176.504 174.600 0.074 0.000 1.026 212 S CA 0.550 58.779 58.200 0.049 0.000 0.972 212 S CB -0.898 62.332 63.200 0.050 0.000 0.814 212 S HN 0.132 nan 8.310 nan 0.000 0.477 213 L N 0.997 122.235 121.223 0.024 0.000 2.072 213 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 213 L C 2.617 179.633 176.870 0.243 0.000 1.079 213 L CA 1.226 56.114 54.840 0.081 0.000 0.752 213 L CB -0.645 41.443 42.059 0.047 0.000 0.906 213 L HN 0.354 nan 8.230 nan 0.000 0.436 214 A N -0.246 122.660 122.820 0.142 0.000 1.908 214 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 214 A C 1.804 179.482 177.584 0.156 0.000 1.181 214 A CA 2.018 54.142 52.037 0.144 0.000 0.627 214 A CB -0.570 18.484 19.000 0.091 0.000 0.818 214 A HN 0.441 nan 8.150 nan 0.000 0.445 215 D N -1.507 118.986 120.400 0.154 0.000 2.117 215 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 215 D C 1.578 177.983 176.300 0.175 0.000 0.987 215 D CA 1.356 55.438 54.000 0.136 0.000 0.829 215 D CB -0.474 40.400 40.800 0.124 0.000 0.961 215 D HN 0.774 nan 8.370 nan 0.000 0.460 216 W N 1.870 123.220 121.300 0.085 0.000 2.381 216 W HA -0.091 4.569 4.660 -0.000 0.000 0.301 216 W C 2.304 178.883 176.519 0.101 0.000 1.205 216 W CA 2.229 59.648 57.345 0.123 0.000 1.285 216 W CB -0.222 29.396 29.460 0.263 0.000 1.133 216 W HN -0.046 nan 8.180 nan 0.000 0.521 217 A N 1.355 124.302 122.820 0.211 0.000 1.873 217 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 217 A C 1.889 179.402 177.584 -0.119 0.000 1.186 217 A CA 2.402 54.434 52.037 -0.009 0.000 0.616 217 A CB -1.016 18.128 19.000 0.241 0.000 0.823 217 A HN 0.413 nan 8.150 nan 0.000 0.442 218 K N -0.066 120.316 120.400 -0.031 0.000 2.209 218 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 218 K C 1.036 177.557 176.600 -0.131 0.000 1.048 218 K CA 1.857 58.110 56.287 -0.057 0.000 0.940 218 K CB -0.345 32.150 32.500 -0.009 0.000 0.729 218 K HN 0.310 nan 8.250 nan 0.000 0.451 219 D N 0.835 121.135 120.400 -0.167 0.000 2.183 219 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 219 D C 1.577 177.701 176.300 -0.293 0.000 0.969 219 D CA 0.850 54.721 54.000 -0.215 0.000 0.842 219 D CB 0.098 40.784 40.800 -0.190 0.000 0.957 219 D HN 0.226 nan 8.370 nan 0.000 0.484 220 K N 0.160 120.321 120.400 -0.399 0.000 2.062 220 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 220 K C 2.013 178.459 176.600 -0.256 0.000 1.051 220 K CA 0.449 56.495 56.287 -0.402 0.000 0.941 220 K CB -0.117 32.017 32.500 -0.610 0.000 0.719 220 K HN 0.166 nan 8.250 nan 0.000 0.440 221 M N 0.483 119.959 119.600 -0.206 0.000 2.229 221 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 221 M C 2.210 178.389 176.300 -0.200 0.000 1.063 221 M CA 0.953 56.157 55.300 -0.161 0.000 1.114 221 M CB -0.821 31.709 32.600 -0.116 0.000 1.387 221 M HN 0.026 nan 8.290 nan 0.000 0.420 222 L N -0.225 120.863 121.223 -0.225 0.000 2.141 222 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 222 L C 2.340 179.012 176.870 -0.330 0.000 1.094 222 L CA 1.122 55.787 54.840 -0.292 0.000 0.763 222 L CB -0.591 41.287 42.059 -0.302 0.000 0.908 222 L HN -0.009 nan 8.230 nan 0.000 0.437 223 V N -0.852 118.895 119.914 -0.279 0.000 2.343 223 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 223 V C 2.389 178.359 176.094 -0.206 0.000 1.051 223 V CA 1.597 63.749 62.300 -0.248 0.000 1.036 223 V CB -0.482 31.213 31.823 -0.214 0.000 0.654 223 V HN 0.421 nan 8.190 nan 0.000 0.451 224 L N -0.118 120.994 121.223 -0.185 0.000 2.017 224 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 224 L C 2.145 178.918 176.870 -0.162 0.000 1.073 224 L CA 1.933 56.683 54.840 -0.150 0.000 0.745 224 L CB -0.519 41.461 42.059 -0.132 0.000 0.894 224 L HN 0.217 nan 8.230 nan 0.000 0.432 225 I N -0.675 119.777 120.570 -0.197 0.000 2.226 225 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 225 I C 2.449 178.462 176.117 -0.174 0.000 1.100 225 I CA 1.382 62.568 61.300 -0.190 0.000 1.374 225 I CB -0.326 37.548 38.000 -0.209 0.000 1.057 225 I HN 0.252 nan 8.210 nan 0.000 0.413 226 K N 0.546 120.808 120.400 -0.229 0.000 2.063 226 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 226 K C 2.132 178.658 176.600 -0.124 0.000 1.048 226 K CA 1.824 57.992 56.287 -0.198 0.000 0.928 226 K CB -0.200 32.116 32.500 -0.308 0.000 0.713 226 K HN 0.543 nan 8.250 nan 0.000 0.442 227 Q N 0.266 119.992 119.800 -0.123 0.000 2.245 227 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 227 Q C 1.357 177.315 176.000 -0.071 0.000 0.955 227 Q CA 1.115 56.866 55.803 -0.087 0.000 0.870 227 Q CB -0.341 28.348 28.738 -0.081 0.000 0.945 227 Q HN 0.364 nan 8.270 nan 0.000 0.461 228 N N 1.015 119.666 118.700 -0.083 0.000 2.069 228 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 228 N C 1.886 177.360 175.510 -0.060 0.000 1.031 228 N CA 1.314 54.320 53.050 -0.073 0.000 0.852 228 N CB -0.089 38.342 38.487 -0.093 0.000 1.018 228 N HN 0.216 nan 8.380 nan 0.000 0.423 229 L N 0.946 122.135 121.223 -0.057 0.000 2.109 229 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 229 L C 2.522 179.379 176.870 -0.022 0.000 1.086 229 L CA 0.812 55.632 54.840 -0.033 0.000 0.760 229 L CB -0.250 41.800 42.059 -0.016 0.000 0.910 229 L HN 0.179 nan 8.230 nan 0.000 0.437 230 E N 0.163 120.345 120.200 -0.030 0.000 2.150 230 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 230 E C 2.062 178.647 176.600 -0.026 0.000 0.985 230 E CA 1.021 57.407 56.400 -0.024 0.000 0.814 230 E CB 0.075 29.755 29.700 -0.033 0.000 0.752 230 E HN 0.485 nan 8.360 nan 0.000 0.466 231 Q N -0.349 119.432 119.800 -0.032 0.000 2.135 231 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 231 Q C 1.325 177.308 176.000 -0.030 0.000 0.981 231 Q CA 1.464 57.250 55.803 -0.029 0.000 0.856 231 Q CB -0.020 28.700 28.738 -0.031 0.000 0.902 231 Q HN 0.164 nan 8.270 nan 0.000 0.425 232 A N -0.148 122.653 122.820 -0.032 0.000 2.370 232 A HA 0.097 4.417 4.320 -0.000 0.000 0.238 232 A C -0.146 177.425 177.584 -0.021 0.000 1.289 232 A CA -0.092 51.926 52.037 -0.033 0.000 0.885 232 A CB 0.252 19.225 19.000 -0.045 0.000 0.961 232 A HN 0.261 nan 8.150 nan 0.000 0.499 233 K N -0.999 119.390 120.400 -0.018 0.000 3.192 233 K HA -0.173 4.147 4.320 -0.000 0.000 0.278 233 K C -0.534 176.072 176.600 0.009 0.000 1.164 233 K CA 0.920 57.200 56.287 -0.012 0.000 0.816 233 K CB -2.496 29.989 32.500 -0.025 0.000 1.256 233 K HN 0.613 nan 8.250 nan 0.000 0.497 234 I N 1.171 121.754 120.570 0.021 0.000 2.362 234 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 234 I C 0.192 176.343 176.117 0.056 0.000 0.994 234 I CA -0.478 60.856 61.300 0.056 0.000 1.158 234 I CB 1.400 39.445 38.000 0.075 0.000 1.315 234 I HN -0.093 nan 8.210 nan 0.000 0.451 235 K N 7.032 127.479 120.400 0.079 0.000 2.345 235 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 235 K C -1.028 175.643 176.600 0.119 0.000 0.934 235 K CA -0.605 55.736 56.287 0.090 0.000 0.801 235 K CB 2.669 35.212 32.500 0.071 0.000 1.137 235 K HN 0.471 nan 8.250 nan 0.000 0.424 236 I N 2.229 122.869 120.570 0.117 0.000 2.392 236 I HA 0.091 4.261 4.170 -0.000 0.000 0.295 236 I C 0.378 176.544 176.117 0.082 0.000 0.985 236 I CA -0.446 60.880 61.300 0.043 0.000 1.221 236 I CB 1.591 39.458 38.000 -0.221 0.000 1.366 236 I HN 0.608 nan 8.210 nan 0.000 0.467 237 D N 2.285 122.735 120.400 0.083 0.000 2.347 237 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 237 D C 0.377 176.744 176.300 0.111 0.000 0.976 237 D CA 0.940 55.005 54.000 0.108 0.000 0.884 237 D CB 0.391 41.260 40.800 0.115 0.000 0.915 237 D HN 0.333 nan 8.370 nan 0.000 0.526 238 S N -0.625 115.107 115.700 0.054 0.000 2.603 238 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 238 S C -1.850 172.746 174.600 -0.007 0.000 1.168 238 S CA -0.665 57.591 58.200 0.093 0.000 0.963 238 S CB 0.247 63.510 63.200 0.104 0.000 1.078 238 S HN -0.102 nan 8.310 nan 0.000 0.477 239 Y N 3.284 123.612 120.300 0.046 0.000 2.331 239 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 239 Y C 0.355 176.285 175.900 0.051 0.000 0.992 239 Y CA -0.734 57.386 58.100 0.034 0.000 1.121 239 Y CB 1.670 40.069 38.460 -0.101 0.000 1.184 239 Y HN 0.521 nan 8.280 nan 0.000 0.469 240 V N 0.031 120.050 119.914 0.176 0.000 2.628 240 V HA 0.709 4.829 4.120 -0.000 0.000 0.306 240 V C -0.149 175.938 176.094 -0.011 0.000 1.045 240 V CA -0.919 61.464 62.300 0.138 0.000 0.905 240 V CB 1.745 33.736 31.823 0.281 0.000 0.997 240 V HN 0.668 nan 8.190 nan 0.000 0.436 241 S N 1.421 117.121 115.700 -0.001 0.000 2.508 241 S HA 0.280 4.750 4.470 -0.000 0.000 0.284 241 S C 0.909 175.492 174.600 -0.029 0.000 1.192 241 S CA 0.085 58.234 58.200 -0.084 0.000 1.070 241 S CB 1.283 64.464 63.200 -0.032 0.000 1.004 241 S HN 1.069 nan 8.310 nan 0.000 0.493 242 E N 3.983 124.055 120.200 -0.214 0.000 2.085 242 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 242 E C 1.798 178.529 176.600 0.217 0.000 0.994 242 E CA 1.185 57.602 56.400 0.027 0.000 0.801 242 E CB -0.038 29.626 29.700 -0.060 0.000 0.743 242 E HN 0.689 nan 8.360 nan 0.000 0.453 243 R N 0.141 120.696 120.500 0.093 0.000 2.159 243 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 243 R C 2.458 178.853 176.300 0.159 0.000 1.131 243 R CA 1.302 57.451 56.100 0.083 0.000 0.982 243 R CB -0.256 30.039 30.300 -0.009 0.000 0.868 243 R HN 0.217 nan 8.270 nan 0.000 0.453 244 S N -0.937 114.820 115.700 0.096 0.000 2.607 244 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 244 S C 0.816 175.332 174.600 -0.141 0.000 0.969 244 S CA 0.252 58.443 58.200 -0.015 0.000 0.927 244 S CB -0.024 63.080 63.200 -0.161 0.000 0.772 244 S HN 0.351 nan 8.310 nan 0.000 0.533 245 Y N 0.707 121.144 120.300 0.228 0.000 2.584 245 Y HA 0.254 4.804 4.550 -0.000 0.000 0.254 245 Y C 1.465 177.486 175.900 0.202 0.000 1.177 245 Y CA -1.068 57.154 58.100 0.203 0.000 1.216 245 Y CB -0.171 38.428 38.460 0.232 0.000 1.172 245 Y HN 0.512 nan 8.280 nan 0.000 0.529 246 Y N -1.068 119.329 120.300 0.162 0.000 2.314 246 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 246 Y C 1.299 177.253 175.900 0.089 0.000 1.129 246 Y CA 0.921 59.089 58.100 0.114 0.000 1.201 246 Y CB -0.507 37.998 38.460 0.075 0.000 0.999 246 Y HN -0.044 nan 8.280 nan 0.000 0.541 247 D N 0.829 120.886 120.400 -0.571 0.000 2.317 247 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 247 D C 1.840 178.055 176.300 -0.141 0.000 0.966 247 D CA 1.144 54.855 54.000 -0.481 0.000 0.876 247 D CB -0.005 40.491 40.800 -0.506 0.000 0.927 247 D HN 0.569 nan 8.370 nan 0.000 0.519 248 A N 0.277 123.098 122.820 0.001 0.000 2.275 248 A HA 0.067 4.387 4.320 -0.000 0.000 0.212 248 A C 1.889 179.540 177.584 0.111 0.000 1.201 248 A CA -0.064 52.033 52.037 0.100 0.000 0.843 248 A CB -0.096 19.051 19.000 0.246 0.000 0.873 248 A HN 0.155 nan 8.150 nan 0.000 0.492 249 L N 0.662 121.936 121.223 0.085 0.000 2.056 249 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 249 L C 1.906 178.805 176.870 0.049 0.000 1.078 249 L CA 2.528 57.415 54.840 0.078 0.000 0.749 249 L CB -0.873 41.228 42.059 0.069 0.000 0.901 249 L HN 0.508 nan 8.230 nan 0.000 0.433 250 N N -0.189 118.527 118.700 0.027 0.000 2.069 250 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 250 N C 1.843 177.369 175.510 0.027 0.000 1.031 250 N CA 1.919 54.979 53.050 0.017 0.000 0.852 250 N CB -0.324 38.163 38.487 0.001 0.000 1.018 250 N HN 0.479 nan 8.380 nan 0.000 0.423 251 A N -0.883 121.959 122.820 0.037 0.000 1.972 251 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 251 A C 2.289 179.911 177.584 0.063 0.000 1.169 251 A CA 2.050 54.115 52.037 0.048 0.000 0.635 251 A CB -1.149 17.885 19.000 0.057 0.000 0.810 251 A HN 0.463 nan 8.150 nan 0.000 0.446 252 T N 0.531 115.130 114.554 0.075 0.000 2.737 252 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 252 T C 1.834 176.568 174.700 0.057 0.000 1.038 252 T CA 1.426 63.575 62.100 0.082 0.000 1.144 252 T CB -0.408 68.516 68.868 0.093 0.000 0.866 252 T HN 0.383 nan 8.240 nan 0.000 0.434 253 L N 0.875 122.121 121.223 0.038 0.000 2.012 253 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 253 L C 2.965 179.846 176.870 0.019 0.000 1.073 253 L CA 1.299 56.149 54.840 0.017 0.000 0.748 253 L CB -0.612 41.450 42.059 0.006 0.000 0.891 253 L HN 0.189 nan 8.230 nan 0.000 0.431 254 E N -0.293 119.921 120.200 0.024 0.000 2.058 254 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 254 E C 2.370 178.990 176.600 0.034 0.000 0.997 254 E CA 1.711 58.123 56.400 0.020 0.000 0.801 254 E CB -0.345 29.365 29.700 0.017 0.000 0.746 254 E HN 0.335 nan 8.360 nan 0.000 0.450 255 S N 0.179 115.915 115.700 0.060 0.000 2.368 255 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 255 S C 1.936 176.655 174.600 0.198 0.000 1.030 255 S CA 0.561 58.829 58.200 0.113 0.000 0.999 255 S CB -0.058 63.203 63.200 0.101 0.000 0.844 255 S HN 0.053 nan 8.310 nan 0.000 0.459 256 L N 2.108 123.401 121.223 0.116 0.000 2.042 256 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 256 L C 2.449 179.336 176.870 0.029 0.000 1.076 256 L CA 1.793 56.680 54.840 0.079 0.000 0.749 256 L CB -0.968 41.094 42.059 0.005 0.000 0.893 256 L HN 0.330 nan 8.230 nan 0.000 0.432 257 K N -0.298 120.109 120.400 0.011 0.000 2.103 257 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 257 K C 1.806 178.395 176.600 -0.019 0.000 1.052 257 K CA 1.113 57.391 56.287 -0.015 0.000 0.945 257 K CB 0.084 32.577 32.500 -0.012 0.000 0.722 257 K HN 0.367 nan 8.250 nan 0.000 0.443 258 E N -0.720 119.460 120.200 -0.032 0.000 2.333 258 E HA -0.174 4.175 4.350 -0.000 0.000 0.198 258 E C 0.623 177.050 176.600 -0.289 0.000 1.007 258 E CA 1.036 57.345 56.400 -0.151 0.000 0.845 258 E CB 0.009 29.592 29.700 -0.194 0.000 0.766 258 E HN 0.458 nan 8.360 nan 0.000 0.507 259 H N -0.679 118.407 119.070 0.027 0.000 2.592 259 H HA 0.257 4.813 4.556 -0.000 0.000 0.279 259 H C -0.417 174.974 175.328 0.105 0.000 1.089 259 H CA -0.187 55.922 56.048 0.102 0.000 1.150 259 H CB 0.497 30.375 29.762 0.192 0.000 1.575 259 H HN -0.073 nan 8.280 nan 0.000 0.547 260 K N -0.227 120.205 120.400 0.053 0.000 3.117 260 K HA -0.177 4.143 4.320 -0.000 0.000 0.269 260 K C 1.118 177.548 176.600 -0.283 0.000 1.098 260 K CA 0.468 56.735 56.287 -0.034 0.000 0.785 260 K CB -1.533 30.991 32.500 0.040 0.000 1.242 260 K HN 0.612 nan 8.250 nan 0.000 0.491 261 G N 0.467 108.936 108.800 -0.550 0.000 2.939 261 G HA2 0.250 4.210 3.960 -0.000 0.000 0.210 261 G HA3 0.250 4.210 3.960 -0.000 0.000 0.210 261 G C 0.568 175.112 174.900 -0.593 0.000 1.160 261 G CA 0.357 44.641 45.100 -1.359 0.000 0.770 261 G HN 0.458 nan 8.290 nan 0.000 0.543 262 I N -2.502 117.921 120.570 -0.244 0.000 2.785 262 I HA 0.860 5.030 4.170 -0.000 0.000 0.302 262 I C -1.029 175.121 176.117 0.055 0.000 1.069 262 I CA -1.861 59.372 61.300 -0.111 0.000 1.045 262 I CB 2.345 40.285 38.000 -0.101 0.000 1.236 262 I HN 0.086 nan 8.210 nan 0.000 0.429 263 Y N 0.514 120.824 120.300 0.016 0.000 2.609 263 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 263 Y C -1.271 174.701 175.900 0.119 0.000 1.129 263 Y CA -1.111 57.010 58.100 0.034 0.000 1.040 263 Y CB 0.970 39.427 38.460 -0.004 0.000 1.310 263 Y HN 0.720 nan 8.280 nan 0.000 0.460 264 E N 2.534 122.888 120.200 0.257 0.000 2.249 264 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 264 E C -1.599 175.193 176.600 0.320 0.000 1.016 264 E CA -0.347 56.189 56.400 0.226 0.000 0.830 264 E CB 1.775 31.556 29.700 0.136 0.000 1.081 264 E HN 0.853 nan 8.360 nan 0.000 0.395 265 Q N 3.004 123.010 119.800 0.343 0.000 2.352 265 Q HA 0.127 4.467 4.340 -0.000 0.000 0.270 265 Q C -1.166 175.028 176.000 0.324 0.000 1.006 265 Q CA -0.249 55.707 55.803 0.255 0.000 0.880 265 Q CB 0.994 29.792 28.738 0.100 0.000 1.392 265 Q HN 0.669 nan 8.270 nan 0.000 0.401 266 E N 1.764 122.080 120.200 0.194 0.000 2.440 266 E HA -0.306 4.044 4.350 -0.000 0.000 0.246 266 E C 0.456 177.148 176.600 0.152 0.000 1.165 266 E CA 0.685 57.188 56.400 0.172 0.000 0.726 266 E CB -1.700 28.128 29.700 0.212 0.000 1.271 266 E HN 1.124 nan 8.360 nan 0.000 0.397 267 G N -0.169 108.705 108.800 0.124 0.000 2.155 267 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 267 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 267 G C 0.102 175.034 174.900 0.055 0.000 0.983 267 G CA 0.994 46.139 45.100 0.076 0.000 0.676 267 G HN 0.303 nan 8.290 nan 0.000 0.528 268 K N -0.665 119.797 120.400 0.103 0.000 2.328 268 K HA 0.732 5.052 4.320 -0.000 0.000 0.246 268 K C -0.184 176.411 176.600 -0.008 0.000 0.955 268 K CA -1.034 55.231 56.287 -0.036 0.000 0.817 268 K CB 2.000 34.376 32.500 -0.207 0.000 1.208 268 K HN 0.123 nan 8.250 nan 0.000 0.432 269 I N 1.862 122.337 120.570 -0.159 0.000 2.331 269 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 269 I C -0.944 174.985 176.117 -0.313 0.000 0.998 269 I CA -0.458 60.762 61.300 -0.133 0.000 1.267 269 I CB 0.585 38.523 38.000 -0.104 0.000 1.386 269 I HN 0.364 nan 8.210 nan 0.000 0.476 270 W N 6.396 127.416 121.300 -0.467 0.000 2.639 270 W HA 0.561 5.221 4.660 -0.000 0.000 0.347 270 W C -0.629 175.582 176.519 -0.514 0.000 1.067 270 W CA -0.746 56.269 57.345 -0.551 0.000 1.218 270 W CB 1.146 30.064 29.460 -0.904 0.000 1.393 270 W HN 0.181 nan 8.180 nan 0.000 0.557 271 L N 2.934 124.126 121.223 -0.051 0.000 2.292 271 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 271 L C 0.533 177.474 176.870 0.117 0.000 1.065 271 L CA -0.140 54.688 54.840 -0.019 0.000 0.806 271 L CB 1.109 43.184 42.059 0.027 0.000 1.175 271 L HN 0.595 nan 8.230 nan 0.000 0.431 272 A N 3.181 126.078 122.820 0.127 0.000 3.074 272 A HA 0.237 4.557 4.320 -0.000 0.000 0.251 272 A C 1.324 179.154 177.584 0.410 0.000 1.695 272 A CA 0.371 52.601 52.037 0.321 0.000 1.343 272 A CB -1.044 18.111 19.000 0.257 0.000 1.078 272 A HN 0.952 nan 8.150 nan 0.000 0.644 273 S N 0.058 115.953 115.700 0.324 0.000 2.453 273 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 273 S C 1.888 176.593 174.600 0.174 0.000 1.005 273 S CA 1.141 59.506 58.200 0.276 0.000 0.949 273 S CB -0.573 62.722 63.200 0.159 0.000 0.774 273 S HN 1.022 nan 8.310 nan 0.000 0.510 274 S N 1.668 117.464 115.700 0.159 0.000 2.507 274 S HA -0.056 4.413 4.470 -0.000 0.000 0.235 274 S C 1.682 176.336 174.600 0.089 0.000 0.988 274 S CA 0.439 58.699 58.200 0.100 0.000 0.944 274 S CB -0.621 62.628 63.200 0.083 0.000 0.762 274 S HN 0.647 nan 8.310 nan 0.000 0.526 275 Q N 0.095 119.983 119.800 0.145 0.000 2.472 275 Q HA 0.194 4.534 4.340 -0.000 0.000 0.208 275 Q C 0.786 176.807 176.000 0.035 0.000 0.958 275 Q CA 0.674 56.552 55.803 0.125 0.000 0.932 275 Q CB -0.005 28.879 28.738 0.243 0.000 1.007 275 Q HN 0.361 nan 8.270 nan 0.000 0.508 276 K N -1.055 119.342 120.400 -0.004 0.000 2.706 276 K HA 0.201 4.521 4.320 -0.000 0.000 0.203 276 K C 0.064 176.627 176.600 -0.062 0.000 1.102 276 K CA 0.329 56.549 56.287 -0.112 0.000 1.058 276 K CB 1.120 33.444 32.500 -0.293 0.000 0.779 276 K HN 0.165 nan 8.250 nan 0.000 0.483 277 G N 0.530 109.318 108.800 -0.020 0.000 2.175 277 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 277 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 277 G C -0.184 174.713 174.900 -0.004 0.000 0.982 277 G CA 0.125 45.217 45.100 -0.014 0.000 0.641 277 G HN 0.418 nan 8.290 nan 0.000 0.527 278 D N 0.070 120.476 120.400 0.009 0.000 2.344 278 D HA 0.360 5.000 4.640 -0.000 0.000 0.244 278 D C 1.449 177.767 176.300 0.031 0.000 1.134 278 D CA 0.082 54.090 54.000 0.015 0.000 0.930 278 D CB 0.737 41.551 40.800 0.024 0.000 1.175 278 D HN 0.230 nan 8.370 nan 0.000 0.437 279 E N 1.226 121.446 120.200 0.033 0.000 2.038 279 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 279 E C -0.032 176.599 176.600 0.052 0.000 1.000 279 E CA 1.235 57.660 56.400 0.042 0.000 0.803 279 E CB 0.126 29.855 29.700 0.047 0.000 0.750 279 E HN 0.530 nan 8.360 nan 0.000 0.448 280 K N -0.501 119.941 120.400 0.069 0.000 2.522 280 K HA 0.318 4.638 4.320 -0.000 0.000 0.275 280 K C -1.233 175.447 176.600 0.132 0.000 1.006 280 K CA -0.977 55.365 56.287 0.090 0.000 0.890 280 K CB 1.226 33.783 32.500 0.096 0.000 1.475 280 K HN -0.259 nan 8.250 nan 0.000 0.441 281 D N 0.869 121.373 120.400 0.173 0.000 2.344 281 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 281 D C -0.354 176.184 176.300 0.396 0.000 1.134 281 D CA -0.102 54.060 54.000 0.271 0.000 0.930 281 D CB 0.688 41.668 40.800 0.300 0.000 1.175 281 D HN 0.287 nan 8.370 nan 0.000 0.437 282 R N 0.260 120.978 120.500 0.363 0.000 2.750 282 R HA 0.438 4.778 4.340 -0.000 0.000 0.281 282 R C -1.003 175.269 176.300 -0.048 0.000 0.972 282 R CA -1.001 55.203 56.100 0.174 0.000 0.912 282 R CB 1.235 31.564 30.300 0.049 0.000 1.187 282 R HN 0.136 nan 8.270 nan 0.000 0.464 283 V N 4.401 124.084 119.914 -0.385 0.000 2.470 283 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 283 V C 1.506 177.387 176.094 -0.355 0.000 1.040 283 V CA 0.028 61.916 62.300 -0.686 0.000 1.008 283 V CB 0.582 31.931 31.823 -0.789 0.000 0.990 283 V HN 0.594 nan 8.190 nan 0.000 0.477 284 I N 4.857 125.233 120.570 -0.323 0.000 2.512 284 I HA 0.182 4.352 4.170 -0.000 0.000 0.247 284 I C 0.635 176.640 176.117 -0.187 0.000 1.094 284 I CA 1.242 62.428 61.300 -0.189 0.000 1.427 284 I CB -0.000 37.919 38.000 -0.135 0.000 1.149 284 I HN 0.345 nan 8.210 nan 0.000 0.438 285 I N 1.713 122.150 120.570 -0.221 0.000 2.406 285 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 285 I C 0.473 176.456 176.117 -0.222 0.000 0.999 285 I CA -0.625 60.570 61.300 -0.176 0.000 1.124 285 I CB 1.275 39.205 38.000 -0.116 0.000 1.289 285 I HN 0.057 nan 8.210 nan 0.000 0.441 286 R N 3.464 123.852 120.500 -0.187 0.000 2.726 286 R HA 0.093 4.433 4.340 -0.000 0.000 0.272 286 R C 1.305 177.535 176.300 -0.117 0.000 1.097 286 R CA -0.348 55.647 56.100 -0.175 0.000 1.198 286 R CB 0.645 30.859 30.300 -0.143 0.000 1.114 286 R HN 0.651 nan 8.270 nan 0.000 0.550 287 E N 0.038 120.185 120.200 -0.088 0.000 2.472 287 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 287 E C 0.463 177.040 176.600 -0.038 0.000 1.046 287 E CA 0.821 57.194 56.400 -0.045 0.000 0.871 287 E CB 0.037 29.727 29.700 -0.016 0.000 0.806 287 E HN 0.492 nan 8.360 nan 0.000 0.533 288 D N 0.661 121.030 120.400 -0.051 0.000 2.224 288 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 288 D C 1.489 177.765 176.300 -0.039 0.000 0.965 288 D CA 1.591 55.565 54.000 -0.044 0.000 0.852 288 D CB 0.122 40.889 40.800 -0.056 0.000 0.947 288 D HN 0.420 nan 8.370 nan 0.000 0.494 289 G N 0.194 108.966 108.800 -0.047 0.000 2.176 289 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 289 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 289 G C 0.419 175.295 174.900 -0.041 0.000 0.986 289 G CA 0.069 45.147 45.100 -0.037 0.000 0.643 289 G HN 0.333 nan 8.290 nan 0.000 0.522 290 R N 0.612 121.077 120.500 -0.058 0.000 2.404 290 R HA 0.578 4.918 4.340 -0.000 0.000 0.291 290 R C 1.096 177.344 176.300 -0.086 0.000 1.025 290 R CA 0.597 56.659 56.100 -0.063 0.000 0.991 290 R CB 1.102 31.357 30.300 -0.075 0.000 1.053 290 R HN 0.375 nan 8.270 nan 0.000 0.479 291 G N 1.007 109.767 108.800 -0.067 0.000 2.491 291 G HA2 0.178 4.138 3.960 -0.000 0.000 0.242 291 G HA3 0.178 4.138 3.960 -0.000 0.000 0.242 291 G C -0.055 174.763 174.900 -0.136 0.000 1.266 291 G CA -0.362 44.692 45.100 -0.077 0.000 0.844 291 G HN 0.634 nan 8.290 nan 0.000 0.571 292 T N -0.741 113.726 114.554 -0.146 0.000 2.770 292 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 292 T C 1.111 175.722 174.700 -0.148 0.000 0.981 292 T CA -0.344 61.634 62.100 -0.203 0.000 0.955 292 T CB 0.612 69.392 68.868 -0.146 0.000 1.060 292 T HN 0.452 nan 8.240 nan 0.000 0.531 293 Y N -0.393 119.907 120.300 0.001 0.000 2.224 293 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 293 Y C 2.415 178.335 175.900 0.034 0.000 1.146 293 Y CA 0.706 58.815 58.100 0.015 0.000 1.182 293 Y CB -0.398 38.059 38.460 -0.004 0.000 0.983 293 Y HN 0.426 nan 8.280 nan 0.000 0.524 294 L N 0.342 121.673 121.223 0.180 0.000 2.017 294 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 294 L C 2.454 179.365 176.870 0.069 0.000 1.073 294 L CA 1.898 56.812 54.840 0.123 0.000 0.745 294 L CB -1.044 41.041 42.059 0.043 0.000 0.894 294 L HN 0.154 nan 8.230 nan 0.000 0.432 295 A N -0.346 122.493 122.820 0.031 0.000 1.873 295 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 295 A C 2.479 180.102 177.584 0.064 0.000 1.193 295 A CA 2.280 54.332 52.037 0.025 0.000 0.629 295 A CB -1.379 17.616 19.000 -0.009 0.000 0.826 295 A HN 0.596 nan 8.150 nan 0.000 0.447 296 A N -0.544 122.325 122.820 0.082 0.000 1.908 296 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 296 A C 1.917 179.547 177.584 0.076 0.000 1.181 296 A CA 2.281 54.383 52.037 0.108 0.000 0.627 296 A CB -0.676 18.418 19.000 0.158 0.000 0.818 296 A HN 0.507 nan 8.150 nan 0.000 0.445 297 D N -0.199 120.258 120.400 0.095 0.000 2.117 297 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 297 D C 1.835 178.258 176.300 0.204 0.000 0.982 297 D CA 1.101 55.181 54.000 0.133 0.000 0.828 297 D CB -0.229 40.668 40.800 0.161 0.000 0.967 297 D HN 0.494 nan 8.370 nan 0.000 0.464 298 I N -0.185 120.456 120.570 0.118 0.000 2.179 298 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 298 I C 2.472 178.666 176.117 0.128 0.000 1.088 298 I CA 0.554 61.919 61.300 0.109 0.000 1.357 298 I CB -0.291 37.753 38.000 0.073 0.000 1.051 298 I HN -0.068 nan 8.210 nan 0.000 0.409 299 V N 0.503 120.479 119.914 0.102 0.000 2.252 299 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 299 V C 2.351 178.460 176.094 0.026 0.000 1.056 299 V CA 2.309 64.669 62.300 0.100 0.000 1.022 299 V CB -0.885 31.010 31.823 0.120 0.000 0.641 299 V HN 0.415 nan 8.190 nan 0.000 0.445 300 Y N 0.985 121.110 120.300 -0.292 0.000 2.145 300 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 300 Y C 2.555 178.298 175.900 -0.261 0.000 1.145 300 Y CA 2.123 59.903 58.100 -0.533 0.000 1.148 300 Y CB -0.782 37.267 38.460 -0.686 0.000 0.981 300 Y HN 0.429 nan 8.280 nan 0.000 0.507 301 H N -0.202 118.698 119.070 -0.283 0.000 2.421 301 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 301 H C 2.349 177.549 175.328 -0.213 0.000 1.087 301 H CA 1.929 57.790 56.048 -0.311 0.000 1.330 301 H CB -0.111 29.565 29.762 -0.144 0.000 1.388 301 H HN 0.279 nan 8.280 nan 0.000 0.526 302 K N 0.455 120.901 120.400 0.077 0.000 2.032 302 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 302 K C 1.864 178.535 176.600 0.118 0.000 1.048 302 K CA 1.923 58.332 56.287 0.204 0.000 0.927 302 K CB -0.065 32.588 32.500 0.255 0.000 0.712 302 K HN 0.220 nan 8.250 nan 0.000 0.441 303 D N 0.702 121.150 120.400 0.079 0.000 2.087 303 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 303 D C 1.608 177.888 176.300 -0.033 0.000 0.993 303 D CA 1.696 55.761 54.000 0.107 0.000 0.828 303 D CB 0.032 41.012 40.800 0.299 0.000 0.968 303 D HN 0.174 nan 8.370 nan 0.000 0.448 304 K N -0.620 119.630 120.400 -0.251 0.000 2.074 304 K HA -0.119 4.200 4.320 -0.000 0.000 0.209 304 K C 2.110 178.575 176.600 -0.225 0.000 1.048 304 K CA 1.171 57.279 56.287 -0.299 0.000 0.926 304 K CB -0.166 31.984 32.500 -0.584 0.000 0.713 304 K HN 0.314 nan 8.250 nan 0.000 0.444 305 M N 0.563 119.943 119.600 -0.367 0.000 2.619 305 M HA -0.031 4.449 4.480 -0.000 0.000 0.251 305 M C 1.247 177.281 176.300 -0.444 0.000 1.106 305 M CA 0.914 55.859 55.300 -0.590 0.000 1.086 305 M CB -0.056 31.781 32.600 -1.272 0.000 1.465 305 M HN 0.014 nan 8.290 nan 0.000 0.506 306 S N -0.797 114.828 115.700 -0.125 0.000 2.562 306 S HA 0.318 4.788 4.470 -0.000 0.000 0.246 306 S C 1.013 175.656 174.600 0.072 0.000 1.056 306 S CA -0.651 57.616 58.200 0.111 0.000 1.042 306 S CB 0.139 63.506 63.200 0.279 0.000 0.822 306 S HN 0.378 nan 8.310 nan 0.000 0.465 307 R N 0.385 120.911 120.500 0.043 0.000 2.397 307 R HA 0.324 4.664 4.340 -0.000 0.000 0.241 307 R C 1.342 177.562 176.300 -0.133 0.000 0.914 307 R CA 0.473 56.591 56.100 0.030 0.000 1.071 307 R CB 0.386 30.794 30.300 0.180 0.000 1.116 307 R HN 0.614 nan 8.270 nan 0.000 0.524 308 G N 0.375 109.114 108.800 -0.101 0.000 2.175 308 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 308 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 308 G C -0.221 174.534 174.900 -0.243 0.000 0.982 308 G CA -0.295 44.701 45.100 -0.173 0.000 0.641 308 G HN 0.233 nan 8.290 nan 0.000 0.527 309 Y N 0.622 120.867 120.300 -0.092 0.000 2.346 309 Y HA 0.424 4.974 4.550 -0.000 0.000 0.330 309 Y C 1.977 177.775 175.900 -0.169 0.000 1.178 309 Y CA 0.791 58.812 58.100 -0.132 0.000 1.331 309 Y CB 1.025 39.397 38.460 -0.147 0.000 1.253 309 Y HN 0.056 nan 8.280 nan 0.000 0.529 310 G N 2.261 111.014 108.800 -0.079 0.000 2.440 310 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 310 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 310 G C 0.319 175.109 174.900 -0.182 0.000 1.154 310 G CA 0.760 45.754 45.100 -0.177 0.000 0.767 310 G HN 0.390 nan 8.290 nan 0.000 0.552 311 K N -1.154 119.113 120.400 -0.221 0.000 2.523 311 K HA 0.383 4.703 4.320 -0.000 0.000 0.257 311 K C -1.707 174.842 176.600 -0.084 0.000 0.932 311 K CA -0.656 55.559 56.287 -0.119 0.000 0.812 311 K CB 2.255 34.733 32.500 -0.036 0.000 1.326 311 K HN -0.008 nan 8.250 nan 0.000 0.433 312 C N 3.328 122.565 119.300 -0.105 0.000 2.295 312 C HA 0.581 5.041 4.460 -0.000 0.000 0.331 312 C C 0.337 175.260 174.990 -0.113 0.000 1.280 312 C CA -0.777 58.147 59.018 -0.157 0.000 1.746 312 C CB -0.606 27.015 27.740 -0.199 0.000 2.328 312 C HN 0.570 nan 8.230 nan 0.000 0.521 313 I N 4.406 124.902 120.570 -0.123 0.000 2.377 313 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 313 I C -0.460 175.589 176.117 -0.113 0.000 0.987 313 I CA -0.144 61.093 61.300 -0.105 0.000 1.185 313 I CB 1.062 39.025 38.000 -0.062 0.000 1.341 313 I HN 0.608 nan 8.210 nan 0.000 0.455 314 N N 6.495 125.088 118.700 -0.179 0.000 2.370 314 N HA 0.601 5.341 4.740 -0.000 0.000 0.303 314 N C -0.829 174.567 175.510 -0.190 0.000 1.103 314 N CA -0.457 52.482 53.050 -0.186 0.000 0.848 314 N CB 2.418 40.620 38.487 -0.476 0.000 1.235 314 N HN 0.440 nan 8.380 nan 0.000 0.496 315 I N 1.515 122.098 120.570 0.021 0.000 2.354 315 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 315 I C -0.722 175.581 176.117 0.310 0.000 1.007 315 I CA -0.641 60.705 61.300 0.076 0.000 1.167 315 I CB 0.827 38.907 38.000 0.134 0.000 1.320 315 I HN 0.168 nan 8.210 nan 0.000 0.458 316 W N 3.725 125.055 121.300 0.049 0.000 2.647 316 W HA 0.598 5.258 4.660 -0.000 0.000 0.353 316 W C 0.560 177.114 176.519 0.058 0.000 1.080 316 W CA -1.470 55.928 57.345 0.088 0.000 1.208 316 W CB 1.327 30.858 29.460 0.119 0.000 1.396 316 W HN 0.419 nan 8.180 nan 0.000 0.573 317 G N 0.657 109.628 108.800 0.285 0.000 2.441 317 G HA2 0.388 4.348 3.960 -0.000 0.000 0.243 317 G HA3 0.388 4.348 3.960 -0.000 0.000 0.243 317 G C 0.790 175.719 174.900 0.048 0.000 1.281 317 G CA 0.169 45.304 45.100 0.058 0.000 0.854 317 G HN 0.645 nan 8.290 nan 0.000 0.560 318 A N 1.695 124.526 122.820 0.017 0.000 2.024 318 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 318 A C 1.963 179.568 177.584 0.035 0.000 1.164 318 A CA 1.983 54.047 52.037 0.045 0.000 0.643 318 A CB -0.234 18.774 19.000 0.014 0.000 0.806 318 A HN 0.682 nan 8.150 nan 0.000 0.451 319 D N -0.988 119.359 120.400 -0.089 0.000 2.371 319 D HA -0.117 4.523 4.640 -0.000 0.000 0.221 319 D C 0.735 176.994 176.300 -0.068 0.000 0.986 319 D CA 0.907 54.842 54.000 -0.109 0.000 0.899 319 D CB -1.024 39.664 40.800 -0.187 0.000 0.902 319 D HN 0.723 nan 8.370 nan 0.000 0.530 320 H N -0.911 118.215 119.070 0.093 0.000 2.537 320 H HA 0.106 4.662 4.556 -0.000 0.000 0.295 320 H C 1.439 176.923 175.328 0.260 0.000 1.054 320 H CA -0.312 55.784 56.048 0.079 0.000 1.156 320 H CB 0.064 29.761 29.762 -0.109 0.000 1.468 320 H HN 0.239 nan 8.280 nan 0.000 0.551 321 H N 0.636 119.857 119.070 0.251 0.000 2.353 321 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 321 H C 2.144 177.608 175.328 0.227 0.000 1.090 321 H CA 1.436 57.619 56.048 0.224 0.000 1.327 321 H CB 0.023 29.860 29.762 0.126 0.000 1.383 321 H HN 0.569 nan 8.280 nan 0.000 0.508 322 G N -1.153 107.758 108.800 0.186 0.000 2.559 322 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 322 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 322 G C 1.379 176.358 174.900 0.132 0.000 1.126 322 G CA 0.295 45.464 45.100 0.115 0.000 0.778 322 G HN 0.525 nan 8.290 nan 0.000 0.543 323 Y N 0.495 120.828 120.300 0.056 0.000 2.500 323 Y HA 0.267 4.817 4.550 -0.000 0.000 0.270 323 Y C 2.384 178.369 175.900 0.142 0.000 1.134 323 Y CA -0.048 58.077 58.100 0.043 0.000 1.293 323 Y CB 0.161 38.568 38.460 -0.088 0.000 1.063 323 Y HN 0.147 nan 8.280 nan 0.000 0.534 324 I N 0.986 121.707 120.570 0.252 0.000 2.127 324 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 324 I C -0.631 175.472 176.117 -0.024 0.000 1.075 324 I CA 1.189 62.570 61.300 0.135 0.000 1.334 324 I CB -1.656 36.327 38.000 -0.029 0.000 1.040 324 I HN 0.152 nan 8.210 nan 0.000 0.405 325 P HA -0.185 nan 4.420 nan 0.000 0.216 325 P C 1.302 178.553 177.300 -0.083 0.000 1.150 325 P CA 1.414 64.471 63.100 -0.072 0.000 0.837 325 P CB -0.234 31.432 31.700 -0.055 0.000 0.786 326 R N -1.247 119.175 120.500 -0.130 0.000 2.148 326 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 326 R C 1.894 178.094 176.300 -0.168 0.000 1.088 326 R CA 1.257 57.264 56.100 -0.154 0.000 0.985 326 R CB -1.055 29.100 30.300 -0.242 0.000 0.880 326 R HN 0.118 nan 8.270 nan 0.000 0.451 327 M N 1.281 120.768 119.600 -0.188 0.000 2.248 327 M HA 0.056 4.536 4.480 -0.000 0.000 0.265 327 M C 1.663 177.906 176.300 -0.094 0.000 1.079 327 M CA 1.504 56.718 55.300 -0.143 0.000 1.150 327 M CB 0.125 32.687 32.600 -0.064 0.000 1.366 327 M HN -0.060 nan 8.290 nan 0.000 0.433 328 K N 0.070 120.419 120.400 -0.084 0.000 2.097 328 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 328 K C 2.015 178.569 176.600 -0.076 0.000 1.049 328 K CA 1.513 57.754 56.287 -0.076 0.000 0.933 328 K CB -0.953 31.499 32.500 -0.080 0.000 0.717 328 K HN 0.426 nan 8.250 nan 0.000 0.442 329 A N 1.755 124.529 122.820 -0.076 0.000 1.902 329 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 329 A C 2.475 180.048 177.584 -0.018 0.000 1.181 329 A CA 2.053 54.033 52.037 -0.095 0.000 0.623 329 A CB -0.616 18.373 19.000 -0.018 0.000 0.818 329 A HN 0.314 nan 8.150 nan 0.000 0.443 330 A N -0.827 122.029 122.820 0.061 0.000 1.902 330 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 330 A C 2.156 179.813 177.584 0.123 0.000 1.181 330 A CA 2.043 54.160 52.037 0.134 0.000 0.623 330 A CB -0.479 18.558 19.000 0.063 0.000 0.818 330 A HN 0.430 nan 8.150 nan 0.000 0.443 331 M N -0.309 119.340 119.600 0.082 0.000 2.175 331 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 331 M C 1.824 178.177 176.300 0.088 0.000 1.063 331 M CA 1.086 56.495 55.300 0.182 0.000 1.119 331 M CB -1.383 31.298 32.600 0.134 0.000 1.377 331 M HN 0.395 nan 8.290 nan 0.000 0.415 332 E N -0.234 119.931 120.200 -0.058 0.000 2.106 332 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 332 E C 1.633 178.080 176.600 -0.255 0.000 0.984 332 E CA 1.061 57.349 56.400 -0.187 0.000 0.806 332 E CB -0.303 29.217 29.700 -0.300 0.000 0.750 332 E HN 0.406 nan 8.360 nan 0.000 0.458 333 F N 0.058 119.929 119.950 -0.131 0.000 2.816 333 F HA 0.080 4.607 4.527 -0.000 0.000 0.302 333 F C 1.708 177.285 175.800 -0.373 0.000 1.178 333 F CA 0.406 58.307 58.000 -0.164 0.000 1.421 333 F CB -0.029 38.956 39.000 -0.025 0.000 1.114 333 F HN -0.077 nan 8.300 nan 0.000 0.573 334 L N -1.474 119.546 121.223 -0.337 0.000 2.906 334 L HA 0.351 4.691 4.340 -0.000 0.000 0.255 334 L C 1.593 177.866 176.870 -0.996 0.000 1.166 334 L CA 0.403 54.920 54.840 -0.538 0.000 0.977 334 L CB 0.231 42.159 42.059 -0.218 0.000 1.313 334 L HN 0.198 nan 8.230 nan 0.000 0.549 335 G N -0.001 108.222 108.800 -0.963 0.000 2.175 335 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 335 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 335 G C 0.173 174.840 174.900 -0.387 0.000 0.982 335 G CA -0.336 44.405 45.100 -0.599 0.000 0.641 335 G HN 0.199 nan 8.290 nan 0.000 0.527 336 F N 0.964 120.844 119.950 -0.117 0.000 2.371 336 F HA 0.502 5.029 4.527 -0.000 0.000 0.329 336 F C 0.735 176.491 175.800 -0.075 0.000 1.107 336 F CA -0.659 57.300 58.000 -0.070 0.000 1.137 336 F CB 0.858 39.825 39.000 -0.056 0.000 1.214 336 F HN -0.023 nan 8.300 nan 0.000 0.536 337 D N 0.833 121.328 120.400 0.159 0.000 2.336 337 D HA 0.053 4.693 4.640 -0.000 0.000 0.249 337 D C 0.917 177.241 176.300 0.041 0.000 1.213 337 D CA -0.124 53.911 54.000 0.059 0.000 0.870 337 D CB 1.125 41.948 40.800 0.038 0.000 1.076 337 D HN 0.489 nan 8.370 nan 0.000 0.483 338 S N 3.247 118.951 115.700 0.007 0.000 2.507 338 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 338 S C 1.323 175.898 174.600 -0.042 0.000 0.988 338 S CA 0.139 58.326 58.200 -0.022 0.000 0.944 338 S CB -0.113 63.061 63.200 -0.044 0.000 0.762 338 S HN 0.417 nan 8.310 nan 0.000 0.526 339 N N 2.777 121.458 118.700 -0.031 0.000 2.453 339 N HA 0.040 4.780 4.740 -0.000 0.000 0.183 339 N C 0.625 176.114 175.510 -0.036 0.000 1.041 339 N CA 0.568 53.598 53.050 -0.034 0.000 0.900 339 N CB -0.517 37.957 38.487 -0.022 0.000 0.961 339 N HN 0.465 nan 8.380 nan 0.000 0.443 340 N N 0.304 118.981 118.700 -0.038 0.000 2.398 340 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 340 N C -0.259 175.204 175.510 -0.078 0.000 1.122 340 N CA 0.023 53.042 53.050 -0.052 0.000 0.866 340 N CB 0.289 38.746 38.487 -0.051 0.000 0.970 340 N HN 0.166 nan 8.380 nan 0.000 0.462 341 L N 1.271 122.443 121.223 -0.086 0.000 2.276 341 L HA 0.295 4.635 4.340 -0.000 0.000 0.286 341 L C -0.116 176.680 176.870 -0.124 0.000 1.024 341 L CA -0.506 54.268 54.840 -0.110 0.000 0.826 341 L CB 0.910 42.901 42.059 -0.114 0.000 1.211 341 L HN -0.036 nan 8.230 nan 0.000 0.422 342 E N 5.796 125.922 120.200 -0.124 0.000 2.109 342 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 342 E C -1.127 175.344 176.600 -0.216 0.000 0.954 342 E CA -0.734 55.587 56.400 -0.131 0.000 0.779 342 E CB 0.860 30.516 29.700 -0.073 0.000 1.093 342 E HN 0.494 nan 8.360 nan 0.000 0.401 343 I N 6.480 126.889 120.570 -0.269 0.000 2.304 343 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 343 I C 0.203 176.168 176.117 -0.254 0.000 1.018 343 I CA -0.619 60.437 61.300 -0.406 0.000 1.260 343 I CB 0.688 38.360 38.000 -0.547 0.000 1.390 343 I HN 0.575 nan 8.210 nan 0.000 0.475 344 I N 6.836 127.262 120.570 -0.240 0.000 2.336 344 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 344 I C -0.152 175.874 176.117 -0.152 0.000 0.991 344 I CA -0.540 60.648 61.300 -0.187 0.000 1.227 344 I CB 1.396 39.278 38.000 -0.196 0.000 1.366 344 I HN 0.272 nan 8.210 nan 0.000 0.466 345 L N 6.411 127.565 121.223 -0.115 0.000 2.272 345 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 345 L C 0.286 177.093 176.870 -0.105 0.000 1.032 345 L CA -0.550 54.270 54.840 -0.032 0.000 0.810 345 L CB 1.431 43.514 42.059 0.042 0.000 1.205 345 L HN 0.633 nan 8.230 nan 0.000 0.422 346 A N 4.218 127.001 122.820 -0.062 0.000 2.269 346 A HA 0.405 4.725 4.320 -0.000 0.000 0.302 346 A C -0.105 177.463 177.584 -0.027 0.000 1.266 346 A CA -0.504 51.482 52.037 -0.085 0.000 0.894 346 A CB 0.554 19.531 19.000 -0.037 0.000 1.147 346 A HN 0.665 nan 8.150 nan 0.000 0.537 347 Q N 1.458 121.238 119.800 -0.034 0.000 2.317 347 Q HA 0.181 4.521 4.340 -0.000 0.000 0.229 347 Q C 0.256 176.270 176.000 0.023 0.000 0.984 347 Q CA -0.301 55.505 55.803 0.004 0.000 0.911 347 Q CB 1.032 29.779 28.738 0.014 0.000 1.217 347 Q HN 0.868 nan 8.270 nan 0.000 0.501 348 M N 1.300 120.948 119.600 0.080 0.000 2.250 348 M HA 0.021 4.501 4.480 -0.000 0.000 0.337 348 M C -0.975 175.302 176.300 -0.038 0.000 1.161 348 M CA 0.210 55.577 55.300 0.111 0.000 1.088 348 M CB 0.372 33.112 32.600 0.234 0.000 1.639 348 M HN 0.208 nan 8.290 nan 0.000 0.447 349 V N 4.176 124.069 119.914 -0.035 0.000 2.495 349 V HA 0.342 4.462 4.120 -0.000 0.000 0.298 349 V C -0.356 175.709 176.094 -0.048 0.000 1.031 349 V CA -0.651 61.538 62.300 -0.186 0.000 0.871 349 V CB 1.984 33.755 31.823 -0.087 0.000 0.988 349 V HN 0.893 nan 8.190 nan 0.000 0.432 350 S N 5.616 121.261 115.700 -0.092 0.000 2.422 350 S HA 0.622 5.092 4.470 -0.000 0.000 0.308 350 S C -0.414 174.216 174.600 0.050 0.000 1.097 350 S CA -0.403 57.854 58.200 0.096 0.000 1.099 350 S CB 0.614 63.969 63.200 0.258 0.000 0.976 350 S HN 0.496 nan 8.310 nan 0.000 0.471 351 L N 4.462 125.732 121.223 0.077 0.000 2.289 351 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 351 L C -0.651 176.313 176.870 0.157 0.000 1.049 351 L CA -0.488 54.401 54.840 0.081 0.000 0.804 351 L CB 0.904 42.954 42.059 -0.016 0.000 1.195 351 L HN 0.407 nan 8.230 nan 0.000 0.428 352 L N 3.996 125.309 121.223 0.151 0.000 2.341 352 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 352 L C -0.421 176.557 176.870 0.179 0.000 1.009 352 L CA -0.758 54.170 54.840 0.145 0.000 0.819 352 L CB 2.149 44.246 42.059 0.064 0.000 1.323 352 L HN 0.469 nan 8.230 nan 0.000 0.425 353 K N 2.105 122.600 120.400 0.158 0.000 2.541 353 K HA 0.201 4.521 4.320 -0.000 0.000 0.250 353 K C -1.175 175.455 176.600 0.051 0.000 0.950 353 K CA -0.376 55.985 56.287 0.123 0.000 0.805 353 K CB 1.284 33.876 32.500 0.153 0.000 1.166 353 K HN 0.694 nan 8.250 nan 0.000 0.430 354 D N 3.140 123.556 120.400 0.027 0.000 2.837 354 D HA -0.197 4.442 4.640 -0.000 0.000 0.230 354 D C 0.670 176.969 176.300 -0.002 0.000 1.152 354 D CA 1.757 55.760 54.000 0.004 0.000 0.736 354 D CB -1.103 39.698 40.800 0.001 0.000 1.084 354 D HN 1.107 nan 8.370 nan 0.000 0.429 355 G N -0.209 108.590 108.800 -0.002 0.000 2.225 355 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 355 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 355 G C 0.098 175.003 174.900 0.009 0.000 0.988 355 G CA 0.551 45.648 45.100 -0.005 0.000 0.625 355 G HN 0.536 nan 8.290 nan 0.000 0.527 356 E N 1.613 121.823 120.200 0.018 0.000 2.191 356 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 356 E C -2.320 174.310 176.600 0.050 0.000 0.948 356 E CA -2.445 53.969 56.400 0.022 0.000 0.802 356 E CB 1.965 31.669 29.700 0.007 0.000 1.137 356 E HN 0.088 nan 8.360 nan 0.000 0.397 357 P HA -0.143 nan 4.420 nan 0.000 0.262 357 P C -0.766 176.605 177.300 0.118 0.000 1.182 357 P CA 0.477 63.634 63.100 0.095 0.000 0.761 357 P CB 0.073 31.816 31.700 0.072 0.000 0.795 358 Y N 4.716 125.042 120.300 0.043 0.000 2.712 358 Y HA 0.019 4.569 4.550 -0.000 0.000 0.333 358 Y C 1.129 177.052 175.900 0.038 0.000 1.225 358 Y CA 1.253 59.382 58.100 0.048 0.000 1.499 358 Y CB 0.413 38.916 38.460 0.071 0.000 1.288 358 Y HN 0.458 nan 8.280 nan 0.000 0.575 359 K N 4.413 124.615 120.400 -0.331 0.000 2.454 359 K HA 0.655 4.975 4.320 -0.000 0.000 0.279 359 K C -1.582 174.827 176.600 -0.319 0.000 1.020 359 K CA -1.124 55.047 56.287 -0.193 0.000 0.850 359 K CB 1.436 33.880 32.500 -0.093 0.000 1.529 359 K HN 0.679 nan 8.250 nan 0.000 0.390 365 G N -0.388 108.455 108.800 0.071 0.000 2.358 365 G HA2 0.351 4.311 3.960 -0.000 0.000 0.303 365 G HA3 0.351 4.311 3.960 -0.000 0.000 0.303 365 G C -0.417 174.479 174.900 -0.007 0.000 1.537 365 G CA 0.015 45.172 45.100 0.096 0.000 0.928 365 G HN 0.222 nan 8.290 nan 0.000 0.656 366 N N -1.108 117.529 118.700 -0.105 0.000 2.336 366 N HA 0.361 5.101 4.740 -0.000 0.000 0.189 366 N C -0.400 174.722 175.510 -0.646 0.000 1.113 366 N CA 0.292 53.111 53.050 -0.386 0.000 0.858 366 N CB 0.006 38.173 38.487 -0.533 0.000 0.970 366 N HN 0.329 nan 8.380 nan 0.000 0.471 367 F N -0.163 119.737 119.950 -0.084 0.000 2.563 367 F HA 0.496 5.023 4.527 -0.000 0.000 0.316 367 F C 0.028 175.786 175.800 -0.070 0.000 1.076 367 F CA -1.088 56.798 58.000 -0.190 0.000 0.921 367 F CB 1.193 39.851 39.000 -0.571 0.000 1.209 367 F HN -0.276 nan 8.300 nan 0.000 0.462 368 I N 3.486 124.151 120.570 0.159 0.000 2.416 368 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 368 I C -0.727 175.498 176.117 0.179 0.000 1.051 368 I CA -0.346 61.064 61.300 0.184 0.000 1.375 368 I CB 0.521 38.657 38.000 0.227 0.000 1.407 368 I HN 0.234 nan 8.210 nan 0.000 0.516 369 L N 6.434 127.761 121.223 0.172 0.000 2.312 369 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 369 L C 1.110 178.031 176.870 0.085 0.000 1.070 369 L CA 0.212 55.137 54.840 0.142 0.000 0.805 369 L CB 1.228 43.353 42.059 0.109 0.000 1.174 369 L HN 0.689 nan 8.230 nan 0.000 0.434 370 M N 1.057 120.686 119.600 0.047 0.000 2.106 370 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 370 M C 2.085 178.375 176.300 -0.018 0.000 1.068 370 M CA 1.868 57.156 55.300 -0.020 0.000 1.100 370 M CB 0.087 32.658 32.600 -0.049 0.000 1.351 370 M HN 0.813 nan 8.290 nan 0.000 0.404 371 S N 0.433 116.132 115.700 -0.002 0.000 2.370 371 S HA -0.192 4.278 4.470 -0.000 0.000 0.226 371 S C 1.307 175.927 174.600 0.034 0.000 1.033 371 S CA 1.894 60.097 58.200 0.005 0.000 1.011 371 S CB -0.456 62.746 63.200 0.003 0.000 0.852 371 S HN 0.567 nan 8.310 nan 0.000 0.457 372 D N 0.427 120.866 120.400 0.065 0.000 2.117 372 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 372 D C 2.041 178.410 176.300 0.115 0.000 0.982 372 D CA 0.868 54.932 54.000 0.106 0.000 0.828 372 D CB -0.519 40.375 40.800 0.157 0.000 0.967 372 D HN 0.263 nan 8.370 nan 0.000 0.464 373 V N 0.680 120.635 119.914 0.068 0.000 2.358 373 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 373 V C 2.622 178.732 176.094 0.025 0.000 1.047 373 V CA 0.992 63.297 62.300 0.009 0.000 1.035 373 V CB -0.394 31.379 31.823 -0.084 0.000 0.658 373 V HN 0.057 nan 8.190 nan 0.000 0.452 374 V N 0.066 119.987 119.914 0.011 0.000 2.490 374 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 374 V C 2.258 178.368 176.094 0.026 0.000 1.061 374 V CA 1.946 64.251 62.300 0.009 0.000 1.064 374 V CB -0.730 31.085 31.823 -0.013 0.000 0.670 374 V HN 0.542 nan 8.190 nan 0.000 0.461 375 D N -0.179 120.244 120.400 0.039 0.000 2.117 375 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 375 D C 2.176 178.512 176.300 0.060 0.000 0.987 375 D CA 1.605 55.633 54.000 0.046 0.000 0.829 375 D CB 0.067 40.900 40.800 0.055 0.000 0.961 375 D HN 0.614 nan 8.370 nan 0.000 0.460 376 E N 0.017 120.267 120.200 0.084 0.000 2.042 376 E HA -0.053 4.297 4.350 -0.000 0.000 0.189 376 E C 2.242 178.894 176.600 0.086 0.000 0.974 376 E CA 0.514 56.975 56.400 0.103 0.000 0.806 376 E CB 0.135 29.937 29.700 0.171 0.000 0.769 376 E HN 0.384 nan 8.360 nan 0.000 0.451 377 I N -3.096 117.519 120.570 0.076 0.000 3.645 377 I HA 0.393 4.563 4.170 -0.000 0.000 0.300 377 I C 0.786 176.932 176.117 0.048 0.000 1.260 377 I CA 0.388 61.729 61.300 0.069 0.000 1.365 377 I CB 0.514 38.559 38.000 0.076 0.000 1.077 377 I HN 0.137 nan 8.210 nan 0.000 0.439 378 G N 1.364 110.185 108.800 0.035 0.000 2.712 378 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 378 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 378 G C 0.172 175.076 174.900 0.007 0.000 1.321 378 G CA -0.020 45.090 45.100 0.018 0.000 0.813 378 G HN 0.260 nan 8.290 nan 0.000 0.599 379 S N -0.367 115.327 115.700 -0.011 0.000 2.356 379 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 379 S C 1.970 176.554 174.600 -0.027 0.000 1.032 379 S CA 2.198 60.384 58.200 -0.022 0.000 1.005 379 S CB -0.317 62.862 63.200 -0.035 0.000 0.867 379 S HN 0.646 nan 8.310 nan 0.000 0.449 380 D N 1.601 121.970 120.400 -0.052 0.000 2.123 380 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 380 D C 2.207 178.504 176.300 -0.005 0.000 0.992 380 D CA 1.413 55.362 54.000 -0.085 0.000 0.833 380 D CB -0.734 39.978 40.800 -0.147 0.000 0.954 380 D HN 0.506 nan 8.370 nan 0.000 0.455 381 A N 0.641 123.470 122.820 0.015 0.000 1.902 381 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 381 A C 2.260 179.889 177.584 0.075 0.000 1.181 381 A CA 1.018 53.079 52.037 0.039 0.000 0.623 381 A CB -0.822 18.197 19.000 0.032 0.000 0.818 381 A HN 0.236 nan 8.150 nan 0.000 0.443 382 L N -0.597 120.678 121.223 0.087 0.000 2.012 382 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 382 L C 2.484 179.468 176.870 0.189 0.000 1.073 382 L CA 1.646 56.586 54.840 0.166 0.000 0.748 382 L CB -0.278 41.803 42.059 0.037 0.000 0.891 382 L HN 0.201 nan 8.230 nan 0.000 0.431 383 R N -1.481 119.073 120.500 0.090 0.000 2.152 383 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 383 R C 2.020 178.375 176.300 0.092 0.000 1.117 383 R CA 1.451 57.592 56.100 0.068 0.000 0.981 383 R CB -1.005 29.299 30.300 0.007 0.000 0.870 383 R HN 0.498 nan 8.270 nan 0.000 0.451 384 Y N 0.722 121.026 120.300 0.007 0.000 2.177 384 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 384 Y C 2.229 178.091 175.900 -0.064 0.000 1.117 384 Y CA 1.110 59.211 58.100 0.002 0.000 1.114 384 Y CB -0.300 38.166 38.460 0.009 0.000 1.017 384 Y HN -0.187 nan 8.280 nan 0.000 0.505 385 I N -0.625 119.963 120.570 0.031 0.000 2.163 385 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 385 I C 1.692 177.625 176.117 -0.307 0.000 1.085 385 I CA 1.657 62.769 61.300 -0.314 0.000 1.347 385 I CB -0.446 37.187 38.000 -0.611 0.000 1.044 385 I HN 0.144 nan 8.210 nan 0.000 0.408 386 F N -0.508 119.370 119.950 -0.120 0.000 2.748 386 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 386 F C 1.820 177.598 175.800 -0.037 0.000 1.154 386 F CA 0.514 58.474 58.000 -0.066 0.000 1.446 386 F CB 0.046 39.029 39.000 -0.030 0.000 1.112 386 F HN 0.030 nan 8.300 nan 0.000 0.584 387 L N -0.820 120.414 121.223 0.020 0.000 2.664 387 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 387 L C 2.183 178.990 176.870 -0.104 0.000 1.113 387 L CA 0.486 55.313 54.840 -0.022 0.000 0.896 387 L CB -0.392 41.609 42.059 -0.097 0.000 1.163 387 L HN 0.027 nan 8.230 nan 0.000 0.497 388 S N -1.710 113.885 115.700 -0.175 0.000 2.562 388 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 388 S C 0.781 175.342 174.600 -0.065 0.000 0.975 388 S CA -0.008 58.076 58.200 -0.194 0.000 0.918 388 S CB -0.017 63.070 63.200 -0.188 0.000 0.772 388 S HN 0.203 nan 8.310 nan 0.000 0.531 389 K N 1.678 122.055 120.400 -0.039 0.000 2.469 389 K HA 0.416 4.736 4.320 -0.000 0.000 0.254 389 K C -1.023 175.583 176.600 0.010 0.000 0.939 389 K CA -0.822 55.460 56.287 -0.008 0.000 0.812 389 K CB 1.580 34.072 32.500 -0.013 0.000 1.301 389 K HN 0.056 nan 8.250 nan 0.000 0.433 390 K N 2.284 122.694 120.400 0.017 0.000 2.543 390 K HA -0.138 4.182 4.320 -0.000 0.000 0.279 390 K C 0.860 177.451 176.600 -0.015 0.000 1.001 390 K CA 0.334 56.632 56.287 0.019 0.000 1.088 390 K CB 0.130 32.635 32.500 0.010 0.000 0.863 390 K HN 0.741 nan 8.250 nan 0.000 0.488 391 C N 3.675 122.944 119.300 -0.052 0.000 2.413 391 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 391 C C 1.391 176.295 174.990 -0.142 0.000 1.265 391 C CA 1.526 60.435 59.018 -0.181 0.000 1.752 391 C CB -0.825 26.588 27.740 -0.544 0.000 1.998 391 C HN 0.998 nan 8.230 nan 0.000 0.489 392 D N -0.168 120.170 120.400 -0.104 0.000 2.336 392 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 392 D C 0.559 176.841 176.300 -0.029 0.000 1.120 392 D CA 0.301 54.261 54.000 -0.067 0.000 0.839 392 D CB -0.653 40.108 40.800 -0.066 0.000 0.932 392 D HN 0.611 nan 8.370 nan 0.000 0.509 393 T N -3.184 111.359 114.554 -0.018 0.000 2.885 393 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 393 T C -0.458 174.261 174.700 0.032 0.000 1.019 393 T CA -0.907 61.203 62.100 0.016 0.000 1.010 393 T CB 1.747 70.624 68.868 0.014 0.000 1.022 393 T HN 0.084 nan 8.240 nan 0.000 0.466 394 H N 1.935 120.995 119.070 -0.017 0.000 2.848 394 H HA 0.427 4.983 4.556 -0.000 0.000 0.341 394 H C -0.439 174.883 175.328 -0.009 0.000 1.060 394 H CA -0.428 55.613 56.048 -0.013 0.000 1.444 394 H CB 0.402 30.159 29.762 -0.010 0.000 1.446 394 H HN 0.573 nan 8.280 nan 0.000 0.583 395 L N 5.403 126.283 121.223 -0.571 0.000 2.313 395 L HA 0.383 4.723 4.340 -0.000 0.000 0.283 395 L C -0.772 175.856 176.870 -0.403 0.000 1.013 395 L CA -0.473 54.158 54.840 -0.349 0.000 0.816 395 L CB 1.252 43.140 42.059 -0.284 0.000 1.236 395 L HN 0.821 nan 8.230 nan 0.000 0.419 396 E N 4.899 125.037 120.200 -0.103 0.000 2.210 396 E HA 0.405 4.755 4.350 -0.000 0.000 0.266 396 E C -2.188 174.465 176.600 0.089 0.000 0.883 396 E CA -0.551 55.854 56.400 0.008 0.000 0.761 396 E CB 2.113 31.869 29.700 0.095 0.000 1.156 396 E HN 0.510 nan 8.360 nan 0.000 0.412 397 F N 2.967 122.864 119.950 -0.088 0.000 2.581 397 F HA 0.257 4.784 4.527 -0.000 0.000 0.311 397 F C -1.023 174.762 175.800 -0.026 0.000 1.113 397 F CA -0.857 57.104 58.000 -0.065 0.000 0.935 397 F CB 1.733 40.665 39.000 -0.114 0.000 1.232 397 F HN 0.321 nan 8.300 nan 0.000 0.445 398 D N 5.634 125.792 120.400 -0.403 0.000 2.317 398 D HA 0.205 4.845 4.640 -0.000 0.000 0.234 398 D C 1.142 177.399 176.300 -0.072 0.000 1.112 398 D CA -0.184 53.711 54.000 -0.174 0.000 0.840 398 D CB 1.135 41.814 40.800 -0.201 0.000 1.078 398 D HN 0.677 nan 8.370 nan 0.000 0.486 399 I N 0.738 121.411 120.570 0.171 0.000 3.176 399 I HA -0.078 4.092 4.170 -0.000 0.000 0.275 399 I C 1.243 177.450 176.117 0.151 0.000 1.298 399 I CA 0.308 61.759 61.300 0.251 0.000 1.445 399 I CB 0.048 38.185 38.000 0.229 0.000 1.075 399 I HN 0.009 nan 8.210 nan 0.000 0.482 400 S N 1.354 117.095 115.700 0.069 0.000 2.481 400 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 400 S C 1.240 175.843 174.600 0.006 0.000 0.996 400 S CA 1.030 59.250 58.200 0.032 0.000 0.942 400 S CB -0.366 62.838 63.200 0.006 0.000 0.768 400 S HN 0.546 nan 8.310 nan 0.000 0.520 401 D N 1.918 122.309 120.400 -0.014 0.000 2.264 401 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 401 D C 1.311 177.638 176.300 0.046 0.000 0.966 401 D CA 0.622 54.606 54.000 -0.027 0.000 0.864 401 D CB -0.268 40.456 40.800 -0.126 0.000 0.933 401 D HN 0.380 nan 8.370 nan 0.000 0.499 402 L N 0.423 121.709 121.223 0.105 0.000 2.610 402 L HA 0.016 4.355 4.340 -0.000 0.000 0.232 402 L C 1.930 178.818 176.870 0.030 0.000 1.149 402 L CA 0.350 55.246 54.840 0.094 0.000 0.872 402 L CB -0.160 41.976 42.059 0.130 0.000 0.992 402 L HN -0.072 nan 8.230 nan 0.000 0.447 403 Q N -0.168 119.632 119.800 0.001 0.000 2.376 403 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 403 Q C 0.519 176.464 176.000 -0.092 0.000 0.921 403 Q CA 0.364 56.147 55.803 -0.033 0.000 0.911 403 Q CB 0.404 29.129 28.738 -0.021 0.000 1.032 403 Q HN 0.317 nan 8.270 nan 0.000 0.510 404 K N 1.589 121.929 120.400 -0.101 0.000 2.258 404 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 404 K C 0.003 176.419 176.600 -0.306 0.000 1.007 404 K CA 0.280 56.471 56.287 -0.160 0.000 0.941 404 K CB 0.483 32.913 32.500 -0.118 0.000 0.966 404 K HN 0.103 nan 8.250 nan 0.000 0.480 405 E N 1.934 121.879 120.200 -0.425 0.000 3.659 405 E HA 0.083 4.433 4.350 -0.000 0.000 0.217 405 E C -0.905 175.416 176.600 -0.464 0.000 1.141 405 E CA -0.151 55.695 56.400 -0.923 0.000 1.340 405 E CB 0.411 29.513 29.700 -0.997 0.000 1.295 405 E HN 0.592 nan 8.360 nan 0.000 0.434 406 D N -2.850 117.447 120.400 -0.173 0.000 3.344 406 D HA 0.168 4.808 4.640 -0.000 0.000 0.308 406 D C 0.709 176.879 176.300 -0.217 0.000 1.356 406 D CA -0.568 53.395 54.000 -0.061 0.000 0.998 406 D CB 0.108 40.835 40.800 -0.122 0.000 1.370 406 D HN -0.163 nan 8.370 nan 0.000 0.610 407 S N -0.659 114.719 115.700 -0.537 0.000 2.419 407 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 407 S C 1.852 176.280 174.600 -0.287 0.000 1.016 407 S CA 1.331 59.071 58.200 -0.767 0.000 0.974 407 S CB -0.691 62.180 63.200 -0.547 0.000 0.786 407 S HN 0.563 nan 8.310 nan 0.000 0.492 408 S N 1.414 117.018 115.700 -0.160 0.000 2.489 408 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 408 S C 0.681 175.284 174.600 0.006 0.000 0.995 408 S CA 0.242 58.403 58.200 -0.065 0.000 0.934 408 S CB -0.385 62.769 63.200 -0.077 0.000 0.771 408 S HN 0.361 nan 8.310 nan 0.000 0.522 409 N N 2.539 121.251 118.700 0.019 0.000 2.699 409 N HA 0.404 5.144 4.740 -0.000 0.000 0.232 409 N C -2.397 173.189 175.510 0.126 0.000 1.027 409 N CA -2.518 50.585 53.050 0.089 0.000 0.920 409 N CB 1.411 39.945 38.487 0.078 0.000 1.148 409 N HN 0.007 nan 8.380 nan 0.000 0.509 410 P HA -0.098 nan 4.420 nan 0.000 0.219 410 P C 1.310 178.577 177.300 -0.056 0.000 1.150 410 P CA 0.600 63.670 63.100 -0.050 0.000 0.814 410 P CB 0.464 31.965 31.700 -0.332 0.000 0.787 411 V N -0.990 118.824 119.914 -0.168 0.000 2.295 411 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 411 V C 2.363 178.584 176.094 0.210 0.000 1.049 411 V CA 1.840 64.167 62.300 0.046 0.000 1.024 411 V CB -1.654 30.160 31.823 -0.014 0.000 0.648 411 V HN 0.056 nan 8.190 nan 0.000 0.447 412 Y N 0.033 120.402 120.300 0.115 0.000 2.097 412 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 412 Y C 2.521 178.592 175.900 0.285 0.000 1.152 412 Y CA 2.124 60.320 58.100 0.160 0.000 1.136 412 Y CB -0.575 37.947 38.460 0.103 0.000 0.975 412 Y HN 0.267 nan 8.280 nan 0.000 0.498 413 Y N 0.133 120.567 120.300 0.224 0.000 2.181 413 Y HA -0.258 4.292 4.550 -0.000 0.000 0.288 413 Y C 2.198 178.255 175.900 0.262 0.000 1.146 413 Y CA 1.943 60.189 58.100 0.244 0.000 1.164 413 Y CB -0.219 38.394 38.460 0.255 0.000 0.982 413 Y HN 0.155 nan 8.280 nan 0.000 0.515 414 I N -0.012 120.674 120.570 0.194 0.000 2.202 414 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 414 I C 2.064 178.193 176.117 0.021 0.000 1.091 414 I CA 1.122 62.430 61.300 0.013 0.000 1.368 414 I CB -0.528 37.423 38.000 -0.082 0.000 1.058 414 I HN 0.247 nan 8.210 nan 0.000 0.410 415 N N 0.233 119.036 118.700 0.172 0.000 2.149 415 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 415 N C 1.858 177.427 175.510 0.099 0.000 1.019 415 N CA 1.357 54.507 53.050 0.167 0.000 0.857 415 N CB -0.396 38.181 38.487 0.151 0.000 0.997 415 N HN 0.326 nan 8.380 nan 0.000 0.426 416 Y N 1.684 121.886 120.300 -0.163 0.000 2.224 416 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 416 Y C 2.251 178.180 175.900 0.049 0.000 1.146 416 Y CA 1.111 59.124 58.100 -0.145 0.000 1.182 416 Y CB -0.754 37.490 38.460 -0.359 0.000 0.983 416 Y HN 0.068 nan 8.280 nan 0.000 0.524 417 A N -0.396 122.352 122.820 -0.121 0.000 1.883 417 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 417 A C 2.384 179.636 177.584 -0.553 0.000 1.186 417 A CA 1.972 53.687 52.037 -0.537 0.000 0.624 417 A CB -1.410 17.176 19.000 -0.690 0.000 0.822 417 A HN 0.694 nan 8.150 nan 0.000 0.444 418 H N -0.142 118.692 119.070 -0.393 0.000 2.353 418 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 418 H C 2.317 177.546 175.328 -0.165 0.000 1.090 418 H CA 1.772 57.642 56.048 -0.297 0.000 1.327 418 H CB -0.161 29.507 29.762 -0.157 0.000 1.383 418 H HN 0.418 nan 8.280 nan 0.000 0.508 419 A N 0.943 123.766 122.820 0.006 0.000 1.930 419 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 419 A C 2.558 180.162 177.584 0.033 0.000 1.175 419 A CA 1.391 53.464 52.037 0.060 0.000 0.627 419 A CB -0.544 18.549 19.000 0.154 0.000 0.815 419 A HN 0.367 nan 8.150 nan 0.000 0.443 420 R N -0.368 120.086 120.500 -0.077 0.000 2.096 420 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 420 R C 1.830 178.136 176.300 0.011 0.000 1.127 420 R CA 1.620 57.713 56.100 -0.012 0.000 0.968 420 R CB -0.436 29.854 30.300 -0.017 0.000 0.861 420 R HN 0.602 nan 8.270 nan 0.000 0.440 421 I N -1.232 119.246 120.570 -0.153 0.000 2.202 421 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 421 I C 2.178 178.363 176.117 0.114 0.000 1.091 421 I CA 1.529 62.781 61.300 -0.080 0.000 1.368 421 I CB -0.340 37.456 38.000 -0.340 0.000 1.058 421 I HN 0.288 nan 8.210 nan 0.000 0.410 422 H N 0.619 119.628 119.070 -0.102 0.000 2.352 422 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 422 H C 2.222 177.600 175.328 0.084 0.000 1.097 422 H CA 1.816 57.837 56.048 -0.045 0.000 1.311 422 H CB 0.158 29.858 29.762 -0.104 0.000 1.377 422 H HN 0.180 nan 8.280 nan 0.000 0.504 423 Q N -0.341 119.541 119.800 0.137 0.000 2.123 423 Q HA -0.048 4.292 4.340 -0.000 0.000 0.199 423 Q C 2.558 178.617 176.000 0.097 0.000 0.966 423 Q CA 1.098 56.971 55.803 0.117 0.000 0.845 423 Q CB -0.505 28.335 28.738 0.169 0.000 0.907 423 Q HN 0.410 nan 8.270 nan 0.000 0.439 424 V N -0.356 119.627 119.914 0.115 0.000 2.515 424 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 424 V C 1.470 177.540 176.094 -0.040 0.000 1.058 424 V CA 1.404 63.741 62.300 0.062 0.000 1.064 424 V CB -0.311 31.529 31.823 0.029 0.000 0.675 424 V HN 0.333 nan 8.190 nan 0.000 0.461 425 F N 0.478 120.381 119.950 -0.078 0.000 2.234 425 F HA -0.013 4.514 4.527 -0.000 0.000 0.299 425 F C 2.348 178.075 175.800 -0.121 0.000 1.087 425 F CA 1.473 59.405 58.000 -0.114 0.000 1.340 425 F CB -0.548 38.353 39.000 -0.164 0.000 1.031 425 F HN 0.231 nan 8.300 nan 0.000 0.500 426 A N -0.451 122.388 122.820 0.032 0.000 1.929 426 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 426 A C 2.201 179.791 177.584 0.010 0.000 1.176 426 A CA 1.438 53.470 52.037 -0.009 0.000 0.628 426 A CB -0.590 18.387 19.000 -0.038 0.000 0.816 426 A HN 0.306 nan 8.150 nan 0.000 0.444 427 K N -0.131 120.279 120.400 0.017 0.000 2.057 427 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 427 K C 1.896 178.489 176.600 -0.011 0.000 1.049 427 K CA 1.235 57.532 56.287 0.016 0.000 0.931 427 K CB -0.269 32.254 32.500 0.038 0.000 0.714 427 K HN 0.360 nan 8.250 nan 0.000 0.440 428 A N 0.281 123.074 122.820 -0.045 0.000 2.167 428 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 428 A C 1.209 178.768 177.584 -0.042 0.000 1.151 428 A CA 0.878 52.871 52.037 -0.073 0.000 0.735 428 A CB -0.484 18.417 19.000 -0.166 0.000 0.802 428 A HN 0.546 nan 8.150 nan 0.000 0.467 429 G N -0.488 108.304 108.800 -0.013 0.000 2.295 429 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.287 429 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.287 429 G C -0.053 174.856 174.900 0.016 0.000 1.055 429 G CA 0.823 45.925 45.100 0.003 0.000 0.922 429 G HN 0.619 nan 8.290 nan 0.000 0.503 430 K N -0.690 119.739 120.400 0.049 0.000 2.426 430 K HA 0.549 4.869 4.320 -0.000 0.000 0.251 430 K C 0.168 176.896 176.600 0.213 0.000 0.941 430 K CA -0.941 55.405 56.287 0.098 0.000 0.808 430 K CB 1.973 34.504 32.500 0.052 0.000 1.265 430 K HN 0.138 nan 8.250 nan 0.000 0.432 431 K N 1.657 122.140 120.400 0.139 0.000 2.106 431 K HA 0.312 4.631 4.320 -0.000 0.000 0.246 431 K C 1.393 178.051 176.600 0.097 0.000 0.987 431 K CA -0.454 55.872 56.287 0.066 0.000 0.904 431 K CB 0.979 33.479 32.500 0.000 0.000 1.071 431 K HN 0.592 nan 8.250 nan 0.000 0.453 432 I N -2.130 118.369 120.570 -0.118 0.000 2.700 432 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 432 I C 0.251 176.367 176.117 -0.002 0.000 1.219 432 I CA 1.453 62.685 61.300 -0.112 0.000 1.463 432 I CB -0.251 37.550 38.000 -0.332 0.000 1.092 432 I HN 0.480 nan 8.210 nan 0.000 0.452 433 D N 1.512 121.905 120.400 -0.011 0.000 2.323 433 D HA -0.108 4.532 4.640 -0.000 0.000 0.209 433 D C 1.410 177.719 176.300 0.015 0.000 0.973 433 D CA 0.721 54.718 54.000 -0.005 0.000 0.874 433 D CB -0.069 40.722 40.800 -0.016 0.000 0.930 433 D HN 0.397 nan 8.370 nan 0.000 0.521 434 D N 0.011 120.435 120.400 0.039 0.000 2.317 434 D HA -0.067 4.573 4.640 -0.000 0.000 0.211 434 D C 1.966 178.284 176.300 0.030 0.000 0.966 434 D CA 0.526 54.546 54.000 0.033 0.000 0.876 434 D CB 0.292 41.115 40.800 0.039 0.000 0.927 434 D HN 0.298 nan 8.370 nan 0.000 0.519 435 V N -2.265 117.682 119.914 0.055 0.000 3.578 435 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 435 V C 1.850 177.956 176.094 0.020 0.000 1.376 435 V CA -0.077 62.243 62.300 0.034 0.000 1.083 435 V CB 0.211 32.069 31.823 0.059 0.000 0.911 435 V HN -0.146 nan 8.190 nan 0.000 0.433 436 M N 2.977 122.586 119.600 0.015 0.000 2.108 436 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 436 M C 1.937 178.232 176.300 -0.010 0.000 1.066 436 M CA 2.548 57.846 55.300 -0.003 0.000 1.107 436 M CB -0.450 32.144 32.600 -0.010 0.000 1.356 436 M HN 0.530 nan 8.290 nan 0.000 0.406 437 K N 0.479 120.874 120.400 -0.008 0.000 2.442 437 K HA 0.209 4.529 4.320 -0.000 0.000 0.198 437 K C 0.659 177.252 176.600 -0.011 0.000 1.042 437 K CA 0.900 57.181 56.287 -0.010 0.000 0.958 437 K CB -1.451 31.044 32.500 -0.009 0.000 0.766 437 K HN 0.319 nan 8.250 nan 0.000 0.474 438 A N 2.208 125.020 122.820 -0.013 0.000 2.445 438 A HA 0.149 4.469 4.320 -0.000 0.000 0.242 438 A C 0.303 177.880 177.584 -0.012 0.000 1.075 438 A CA 0.013 52.041 52.037 -0.016 0.000 0.777 438 A CB 0.188 19.174 19.000 -0.024 0.000 1.013 438 A HN 0.494 nan 8.150 nan 0.000 0.493 439 D N -0.171 120.224 120.400 -0.008 0.000 2.398 439 D HA 0.214 4.854 4.640 -0.000 0.000 0.210 439 D C 0.357 176.659 176.300 0.003 0.000 1.094 439 D CA -0.182 53.816 54.000 -0.003 0.000 0.839 439 D CB 0.068 40.870 40.800 0.002 0.000 0.963 439 D HN 0.252 nan 8.370 nan 0.000 0.506 440 L N -0.646 120.577 121.223 0.001 0.000 4.937 440 L HA -0.236 4.104 4.340 -0.000 0.000 0.422 440 L C 1.277 178.158 176.870 0.019 0.000 1.059 440 L CA 0.601 55.445 54.840 0.007 0.000 1.111 440 L CB -2.354 39.710 42.059 0.009 0.000 2.033 440 L HN 0.154 nan 8.230 nan 0.000 0.708 441 Q N -0.104 119.706 119.800 0.017 0.000 2.224 441 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 441 Q C 2.122 178.137 176.000 0.025 0.000 0.970 441 Q CA 1.637 57.454 55.803 0.023 0.000 0.865 441 Q CB 0.037 28.786 28.738 0.019 0.000 0.922 441 Q HN 0.768 nan 8.270 nan 0.000 0.445 442 S N -1.277 114.436 115.700 0.022 0.000 2.562 442 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 442 S C 0.431 175.058 174.600 0.046 0.000 0.975 442 S CA -0.371 57.845 58.200 0.026 0.000 0.918 442 S CB -0.047 63.163 63.200 0.016 0.000 0.772 442 S HN 0.166 nan 8.310 nan 0.000 0.531 443 L N 4.559 125.813 121.223 0.052 0.000 2.540 443 L HA 0.227 4.567 4.340 -0.000 0.000 0.276 443 L C 0.612 177.534 176.870 0.087 0.000 1.212 443 L CA 0.038 54.926 54.840 0.080 0.000 0.893 443 L CB -0.531 41.559 42.059 0.052 0.000 1.138 443 L HN 0.518 nan 8.230 nan 0.000 0.491 444 N N 2.399 121.178 118.700 0.131 0.000 2.317 444 N HA -0.006 4.734 4.740 -0.000 0.000 0.245 444 N C 0.627 176.202 175.510 0.109 0.000 1.294 444 N CA -0.371 52.751 53.050 0.119 0.000 0.924 444 N CB 0.180 38.752 38.487 0.142 0.000 1.186 444 N HN 0.505 nan 8.380 nan 0.000 0.495 445 Q N -0.578 119.276 119.800 0.089 0.000 2.112 445 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 445 Q C 0.744 176.790 176.000 0.077 0.000 0.987 445 Q CA 1.882 57.725 55.803 0.068 0.000 0.858 445 Q CB -0.465 28.305 28.738 0.054 0.000 0.905 445 Q HN 0.653 nan 8.270 nan 0.000 0.420 446 D N -1.266 119.213 120.400 0.132 0.000 2.144 446 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 446 D C 1.622 177.922 176.300 0.000 0.000 0.984 446 D CA 1.429 55.524 54.000 0.158 0.000 0.834 446 D CB -0.413 40.592 40.800 0.343 0.000 0.955 446 D HN 0.495 nan 8.370 nan 0.000 0.465 447 G N 0.572 109.360 108.800 -0.019 0.000 2.394 447 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 447 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 447 G C 1.881 176.697 174.900 -0.140 0.000 1.165 447 G CA 0.508 45.414 45.100 -0.323 0.000 0.784 447 G HN 0.219 nan 8.290 nan 0.000 0.535 448 V N 1.631 121.535 119.914 -0.016 0.000 2.358 448 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 448 V C 2.647 178.781 176.094 0.067 0.000 1.047 448 V CA 1.762 64.081 62.300 0.033 0.000 1.035 448 V CB -0.514 31.338 31.823 0.048 0.000 0.658 448 V HN 0.275 nan 8.190 nan 0.000 0.452 449 N N 0.264 118.992 118.700 0.047 0.000 2.104 449 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 449 N C 1.647 177.225 175.510 0.112 0.000 1.024 449 N CA 1.334 54.436 53.050 0.087 0.000 0.853 449 N CB -0.542 37.980 38.487 0.057 0.000 1.008 449 N HN 0.375 nan 8.380 nan 0.000 0.424 450 L N 0.650 121.871 121.223 -0.004 0.000 2.093 450 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 450 L C 2.000 178.868 176.870 -0.003 0.000 1.085 450 L CA 0.994 55.808 54.840 -0.043 0.000 0.755 450 L CB -0.724 41.211 42.059 -0.207 0.000 0.904 450 L HN 0.108 nan 8.230 nan 0.000 0.435 451 L N -1.179 120.048 121.223 0.006 0.000 1.994 451 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 451 L C 2.341 179.273 176.870 0.103 0.000 1.071 451 L CA 1.989 56.853 54.840 0.040 0.000 0.745 451 L CB -1.064 41.020 42.059 0.042 0.000 0.892 451 L HN 0.338 nan 8.230 nan 0.000 0.431 452 F N 0.700 120.670 119.950 0.034 0.000 2.095 452 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 452 F C 2.528 178.386 175.800 0.097 0.000 1.104 452 F CA 2.217 60.259 58.000 0.070 0.000 1.232 452 F CB -0.389 38.651 39.000 0.066 0.000 0.987 452 F HN 0.354 nan 8.300 nan 0.000 0.475 453 E N 0.028 120.321 120.200 0.154 0.000 2.085 453 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 453 E C 2.299 178.955 176.600 0.093 0.000 0.994 453 E CA 1.093 57.550 56.400 0.095 0.000 0.801 453 E CB -0.364 29.384 29.700 0.081 0.000 0.743 453 E HN 0.496 nan 8.360 nan 0.000 0.453 454 A N 0.825 123.683 122.820 0.064 0.000 1.883 454 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 454 A C 2.158 179.853 177.584 0.184 0.000 1.186 454 A CA 1.346 53.453 52.037 0.117 0.000 0.624 454 A CB -0.682 18.333 19.000 0.024 0.000 0.822 454 A HN 0.307 nan 8.150 nan 0.000 0.444 455 L N -0.300 120.955 121.223 0.054 0.000 2.291 455 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 455 L C 2.226 179.039 176.870 -0.094 0.000 1.120 455 L CA 0.867 55.745 54.840 0.063 0.000 0.799 455 L CB -0.514 41.535 42.059 -0.016 0.000 0.925 455 L HN 0.548 nan 8.230 nan 0.000 0.446 456 N N 0.663 119.211 118.700 -0.253 0.000 2.571 456 N HA -0.154 4.586 4.740 -0.000 0.000 0.189 456 N C 1.883 177.243 175.510 -0.249 0.000 1.154 456 N CA 0.140 52.998 53.050 -0.320 0.000 0.907 456 N CB 0.229 38.486 38.487 -0.384 0.000 0.977 456 N HN 0.210 nan 8.380 nan 0.000 0.449 457 L N 2.040 123.093 121.223 -0.283 0.000 2.043 457 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 457 L C 2.323 178.922 176.870 -0.453 0.000 1.075 457 L CA 1.786 56.271 54.840 -0.592 0.000 0.752 457 L CB -0.746 41.041 42.059 -0.454 0.000 0.891 457 L HN 0.042 nan 8.230 nan 0.000 0.432 458 K N -0.801 119.374 120.400 -0.374 0.000 2.020 458 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 458 K C 1.980 178.469 176.600 -0.185 0.000 1.050 458 K CA 1.772 57.889 56.287 -0.283 0.000 0.929 458 K CB -0.345 32.010 32.500 -0.242 0.000 0.714 458 K HN 0.498 nan 8.250 nan 0.000 0.443 459 A N 0.598 123.325 122.820 -0.155 0.000 1.883 459 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 459 A C 2.288 179.815 177.584 -0.095 0.000 1.186 459 A CA 1.828 53.812 52.037 -0.088 0.000 0.624 459 A CB -0.713 18.256 19.000 -0.052 0.000 0.822 459 A HN 0.195 nan 8.150 nan 0.000 0.444 460 V N 0.214 120.028 119.914 -0.167 0.000 2.287 460 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 460 V C 2.591 178.594 176.094 -0.152 0.000 1.053 460 V CA 2.066 64.264 62.300 -0.170 0.000 1.027 460 V CB -0.834 30.795 31.823 -0.323 0.000 0.646 460 V HN 0.572 nan 8.190 nan 0.000 0.447 461 L N -0.009 121.097 121.223 -0.196 0.000 2.017 461 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 461 L C 2.504 179.351 176.870 -0.039 0.000 1.073 461 L CA 1.628 56.383 54.840 -0.142 0.000 0.745 461 L CB -0.809 41.149 42.059 -0.169 0.000 0.894 461 L HN 0.409 nan 8.230 nan 0.000 0.432 462 N N -0.245 118.444 118.700 -0.019 0.000 2.120 462 N HA -0.221 4.519 4.740 -0.000 0.000 0.188 462 N C 1.530 177.090 175.510 0.084 0.000 1.024 462 N CA 1.437 54.526 53.050 0.064 0.000 0.852 462 N CB -0.215 38.300 38.487 0.046 0.000 1.003 462 N HN 0.390 nan 8.380 nan 0.000 0.424 463 D N 0.866 121.282 120.400 0.026 0.000 2.144 463 D HA -0.021 4.618 4.640 -0.000 0.000 0.200 463 D C 1.717 178.018 176.300 0.002 0.000 0.978 463 D CA 0.579 54.590 54.000 0.018 0.000 0.833 463 D CB 0.259 41.062 40.800 0.005 0.000 0.961 463 D HN 0.158 nan 8.370 nan 0.000 0.470 464 A N 0.363 123.175 122.820 -0.012 0.000 1.902 464 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 464 A C 2.046 179.605 177.584 -0.042 0.000 1.181 464 A CA 0.916 52.931 52.037 -0.037 0.000 0.623 464 A CB -0.936 18.025 19.000 -0.066 0.000 0.818 464 A HN 0.320 nan 8.150 nan 0.000 0.443 465 F N 0.927 120.784 119.950 -0.154 0.000 2.084 465 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 465 F C 2.169 177.860 175.800 -0.181 0.000 1.111 465 F CA 2.169 60.039 58.000 -0.216 0.000 1.224 465 F CB -0.460 38.398 39.000 -0.236 0.000 0.991 465 F HN 0.342 nan 8.300 nan 0.000 0.471 466 E N -0.085 120.033 120.200 -0.137 0.000 2.153 466 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 466 E C 1.927 178.410 176.600 -0.195 0.000 0.988 466 E CA 1.013 57.304 56.400 -0.182 0.000 0.811 466 E CB -0.321 29.394 29.700 0.025 0.000 0.746 466 E HN 0.470 nan 8.360 nan 0.000 0.466 467 A N 0.233 122.969 122.820 -0.140 0.000 2.308 467 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 467 A C 0.472 177.991 177.584 -0.109 0.000 1.216 467 A CA -0.217 51.761 52.037 -0.099 0.000 0.864 467 A CB 0.227 19.199 19.000 -0.046 0.000 0.902 467 A HN 0.020 nan 8.150 nan 0.000 0.499 468 R N -2.278 118.113 120.500 -0.183 0.000 3.875 468 R HA -0.215 4.125 4.340 -0.000 0.000 0.321 468 R C 0.339 176.665 176.300 0.043 0.000 1.196 468 R CA 0.902 56.939 56.100 -0.104 0.000 0.868 468 R CB -2.825 27.454 30.300 -0.034 0.000 1.333 468 R HN 0.927 nan 8.270 nan 0.000 0.522 469 A N 1.138 123.949 122.820 -0.015 0.000 3.016 469 A HA 0.457 4.777 4.320 -0.000 0.000 0.303 469 A C 1.594 179.169 177.584 -0.015 0.000 1.507 469 A CA -0.433 51.618 52.037 0.023 0.000 1.196 469 A CB -0.139 18.864 19.000 0.005 0.000 1.169 469 A HN 0.254 nan 8.150 nan 0.000 0.544 470 L N 0.734 121.938 121.223 -0.032 0.000 2.376 470 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 470 L C 2.818 179.638 176.870 -0.084 0.000 1.133 470 L CA 0.912 55.662 54.840 -0.150 0.000 0.816 470 L CB -0.245 41.572 42.059 -0.404 0.000 0.933 470 L HN 0.868 nan 8.230 nan 0.000 0.449 471 Q N 0.656 120.446 119.800 -0.018 0.000 2.437 471 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 471 Q C 1.449 177.438 176.000 -0.019 0.000 0.972 471 Q CA 1.080 56.864 55.803 -0.031 0.000 0.903 471 Q CB -0.310 28.427 28.738 -0.002 0.000 0.967 471 Q HN 0.421 nan 8.270 nan 0.000 0.486 472 K N 0.794 121.189 120.400 -0.008 0.000 2.209 472 K HA -0.011 4.308 4.320 -0.000 0.000 0.204 472 K C 2.185 178.802 176.600 0.028 0.000 1.048 472 K CA 0.932 57.229 56.287 0.016 0.000 0.940 472 K CB -0.124 32.378 32.500 0.004 0.000 0.729 472 K HN 0.366 nan 8.250 nan 0.000 0.451 473 I N 1.198 121.756 120.570 -0.020 0.000 2.133 473 I HA -0.185 3.985 4.170 -0.000 0.000 0.238 473 I C -0.796 175.355 176.117 0.057 0.000 1.074 473 I CA 1.008 62.304 61.300 -0.007 0.000 1.342 473 I CB -1.476 36.483 38.000 -0.069 0.000 1.053 473 I HN 0.015 nan 8.210 nan 0.000 0.404 474 P HA -0.151 nan 4.420 nan 0.000 0.216 474 P C 0.914 178.284 177.300 0.117 0.000 1.150 474 P CA 1.515 64.609 63.100 -0.010 0.000 0.837 474 P CB -0.089 31.369 31.700 -0.403 0.000 0.786 475 D N -1.770 118.682 120.400 0.088 0.000 2.123 475 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 475 D C 1.892 178.271 176.300 0.132 0.000 0.992 475 D CA 1.170 55.239 54.000 0.116 0.000 0.833 475 D CB -1.072 39.783 40.800 0.093 0.000 0.954 475 D HN 0.230 nan 8.370 nan 0.000 0.455 476 Y N 0.856 121.171 120.300 0.025 0.000 2.145 476 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 476 Y C 2.037 177.944 175.900 0.012 0.000 1.145 476 Y CA 1.139 59.247 58.100 0.013 0.000 1.148 476 Y CB -0.320 38.129 38.460 -0.019 0.000 0.981 476 Y HN -0.107 nan 8.280 nan 0.000 0.507 477 L N 0.973 122.210 121.223 0.024 0.000 2.056 477 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 477 L C 2.387 179.217 176.870 -0.068 0.000 1.078 477 L CA 1.625 56.406 54.840 -0.099 0.000 0.749 477 L CB -1.074 40.966 42.059 -0.031 0.000 0.901 477 L HN 0.188 nan 8.230 nan 0.000 0.433 478 K N -0.567 119.882 120.400 0.081 0.000 2.020 478 K HA -0.200 4.119 4.320 -0.000 0.000 0.212 478 K C 1.853 178.518 176.600 0.108 0.000 1.050 478 K CA 1.681 58.062 56.287 0.157 0.000 0.929 478 K CB -0.120 32.505 32.500 0.208 0.000 0.714 478 K HN 0.373 nan 8.250 nan 0.000 0.443 479 N N 1.056 119.773 118.700 0.028 0.000 2.188 479 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 479 N C 1.774 177.248 175.510 -0.059 0.000 1.018 479 N CA 0.758 53.813 53.050 0.009 0.000 0.858 479 N CB -0.284 38.201 38.487 -0.004 0.000 0.989 479 N HN 0.083 nan 8.380 nan 0.000 0.426 480 L N 1.156 122.244 121.223 -0.225 0.000 2.093 480 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 480 L C 2.086 178.871 176.870 -0.141 0.000 1.085 480 L CA 1.353 56.031 54.840 -0.269 0.000 0.755 480 L CB -0.764 40.974 42.059 -0.536 0.000 0.904 480 L HN 0.103 nan 8.230 nan 0.000 0.435 481 A N -0.526 122.224 122.820 -0.117 0.000 1.898 481 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 481 A C 2.457 180.051 177.584 0.018 0.000 1.181 481 A CA 1.619 53.577 52.037 -0.131 0.000 0.620 481 A CB -1.139 17.791 19.000 -0.117 0.000 0.819 481 A HN 0.549 nan 8.150 nan 0.000 0.442 482 A N 0.584 123.532 122.820 0.212 0.000 1.865 482 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 482 A C 1.944 179.655 177.584 0.212 0.000 1.191 482 A CA 1.901 54.151 52.037 0.354 0.000 0.623 482 A CB -0.701 18.487 19.000 0.312 0.000 0.826 482 A HN 0.550 nan 8.150 nan 0.000 0.444 483 N N -1.010 117.765 118.700 0.124 0.000 2.120 483 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 483 N C 1.480 177.050 175.510 0.099 0.000 1.024 483 N CA 1.556 54.667 53.050 0.102 0.000 0.852 483 N CB -0.651 37.872 38.487 0.061 0.000 1.003 483 N HN 0.559 nan 8.380 nan 0.000 0.424 484 F N 2.385 122.275 119.950 -0.099 0.000 2.069 484 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 484 F C 2.494 178.242 175.800 -0.087 0.000 1.113 484 F CA 1.662 59.549 58.000 -0.188 0.000 1.214 484 F CB -0.561 38.177 39.000 -0.437 0.000 0.978 484 F HN 0.101 nan 8.300 nan 0.000 0.474 485 H N 0.644 119.578 119.070 -0.227 0.000 2.319 485 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 485 H C 2.404 177.619 175.328 -0.188 0.000 1.097 485 H CA 1.947 57.828 56.048 -0.279 0.000 1.285 485 H CB -0.601 29.114 29.762 -0.079 0.000 1.368 485 H HN 0.326 nan 8.280 nan 0.000 0.495 486 K N 0.100 120.552 120.400 0.087 0.000 2.026 486 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 486 K C 2.281 178.903 176.600 0.037 0.000 1.048 486 K CA 1.099 57.429 56.287 0.073 0.000 0.929 486 K CB -0.312 32.256 32.500 0.114 0.000 0.713 486 K HN 0.120 nan 8.250 nan 0.000 0.439 487 F N 0.546 120.442 119.950 -0.091 0.000 2.069 487 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 487 F C 2.220 178.003 175.800 -0.028 0.000 1.113 487 F CA 1.814 59.784 58.000 -0.050 0.000 1.214 487 F CB -0.456 38.534 39.000 -0.017 0.000 0.978 487 F HN 0.138 nan 8.300 nan 0.000 0.474 488 Y N 0.726 120.825 120.300 -0.335 0.000 2.293 488 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 488 Y C 2.030 177.789 175.900 -0.234 0.000 1.137 488 Y CA 1.053 58.958 58.100 -0.324 0.000 1.202 488 Y CB -0.283 37.771 38.460 -0.678 0.000 0.990 488 Y HN 0.071 nan 8.280 nan 0.000 0.537 489 N N 0.487 119.024 118.700 -0.271 0.000 2.223 489 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 489 N C 1.066 176.443 175.510 -0.222 0.000 1.016 489 N CA 1.403 54.299 53.050 -0.257 0.000 0.863 489 N CB -0.173 38.239 38.487 -0.126 0.000 0.983 489 N HN 0.471 nan 8.380 nan 0.000 0.429 490 E N -0.057 120.009 120.200 -0.224 0.000 2.481 490 E HA 0.165 4.515 4.350 -0.000 0.000 0.198 490 E C -0.335 176.106 176.600 -0.265 0.000 1.027 490 E CA 0.053 56.330 56.400 -0.204 0.000 0.900 490 E CB 0.266 29.871 29.700 -0.159 0.000 0.993 490 E HN 0.305 nan 8.360 nan 0.000 0.482 491 N N 1.484 119.987 118.700 -0.329 0.000 2.410 491 N HA 0.110 4.850 4.740 -0.000 0.000 0.287 491 N C -0.520 174.907 175.510 -0.139 0.000 1.044 491 N CA -0.436 52.427 53.050 -0.312 0.000 0.881 491 N CB 2.200 40.299 38.487 -0.648 0.000 1.405 491 N HN -0.181 nan 8.380 nan 0.000 0.490 492 K N 2.112 122.449 120.400 -0.106 0.000 2.298 492 K HA 0.217 4.537 4.320 -0.000 0.000 0.280 492 K C 0.248 176.831 176.600 -0.028 0.000 1.032 492 K CA -0.012 56.244 56.287 -0.053 0.000 0.958 492 K CB 1.317 33.782 32.500 -0.059 0.000 0.978 492 K HN 0.283 nan 8.250 nan 0.000 0.472 493 V N 3.228 123.153 119.914 0.018 0.000 2.939 493 V HA 0.024 4.144 4.120 -0.000 0.000 0.228 493 V C 0.244 176.289 176.094 -0.081 0.000 1.162 493 V CA -0.043 62.225 62.300 -0.053 0.000 1.222 493 V CB 0.281 32.067 31.823 -0.062 0.000 1.053 493 V HN 0.475 nan 8.190 nan 0.000 0.504 494 V N 1.886 121.772 119.914 -0.047 0.000 2.529 494 V HA 0.490 4.609 4.120 -0.000 0.000 0.292 494 V C 1.413 177.479 176.094 -0.047 0.000 1.028 494 V CA 1.375 63.638 62.300 -0.061 0.000 1.074 494 V CB -0.210 31.592 31.823 -0.034 0.000 0.958 494 V HN 0.837 nan 8.190 nan 0.000 0.481 495 G N 3.853 112.620 108.800 -0.056 0.000 2.258 495 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.233 495 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.233 495 G C 0.487 175.360 174.900 -0.045 0.000 1.006 495 G CA 0.285 45.359 45.100 -0.043 0.000 0.620 495 G HN 1.257 nan 8.290 nan 0.000 0.511 496 S N 0.427 116.095 115.700 -0.054 0.000 2.600 496 S HA 0.693 5.163 4.470 -0.000 0.000 0.265 496 S C 1.675 176.244 174.600 -0.051 0.000 1.325 496 S CA 0.568 58.737 58.200 -0.051 0.000 1.002 496 S CB 1.715 64.881 63.200 -0.056 0.000 0.921 496 S HN 1.745 nan 8.310 nan 0.000 0.554 497 A N 1.446 124.242 122.820 -0.041 0.000 2.119 497 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 497 A C 1.359 178.919 177.584 -0.040 0.000 1.153 497 A CA 1.008 53.023 52.037 -0.035 0.000 0.692 497 A CB -0.821 18.164 19.000 -0.026 0.000 0.799 497 A HN 0.954 nan 8.150 nan 0.000 0.458 498 N N -0.654 118.017 118.700 -0.047 0.000 2.401 498 N HA 0.045 4.785 4.740 -0.000 0.000 0.264 498 N C 0.558 176.016 175.510 -0.087 0.000 1.238 498 N CA 0.331 53.350 53.050 -0.051 0.000 0.889 498 N CB 0.012 38.481 38.487 -0.030 0.000 1.196 498 N HN 0.594 nan 8.380 nan 0.000 0.511 499 E N 1.358 121.496 120.200 -0.104 0.000 2.038 499 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 499 E C 0.670 177.151 176.600 -0.197 0.000 1.000 499 E CA 1.425 57.730 56.400 -0.159 0.000 0.803 499 E CB 0.066 29.682 29.700 -0.140 0.000 0.750 499 E HN 0.252 nan 8.360 nan 0.000 0.448 500 N N 1.097 119.713 118.700 -0.141 0.000 2.104 500 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 500 N C 1.389 176.831 175.510 -0.113 0.000 1.024 500 N CA 1.407 54.382 53.050 -0.125 0.000 0.853 500 N CB -0.494 37.950 38.487 -0.073 0.000 1.008 500 N HN 0.234 nan 8.380 nan 0.000 0.424 501 D N 0.499 120.844 120.400 -0.092 0.000 2.104 501 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 501 D C 2.125 178.365 176.300 -0.101 0.000 0.994 501 D CA 0.631 54.591 54.000 -0.067 0.000 0.830 501 D CB -0.268 40.511 40.800 -0.036 0.000 0.959 501 D HN 0.210 nan 8.370 nan 0.000 0.452 502 L N 0.013 121.130 121.223 -0.176 0.000 2.056 502 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 502 L C 2.575 179.087 176.870 -0.597 0.000 1.078 502 L CA 0.560 55.198 54.840 -0.336 0.000 0.749 502 L CB -0.361 41.466 42.059 -0.387 0.000 0.901 502 L HN 0.056 nan 8.230 nan 0.000 0.433 503 L N -0.078 120.832 121.223 -0.521 0.000 2.042 503 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 503 L C 2.752 179.604 176.870 -0.030 0.000 1.076 503 L CA 1.475 56.010 54.840 -0.508 0.000 0.749 503 L CB -0.517 41.116 42.059 -0.710 0.000 0.893 503 L HN 0.274 nan 8.230 nan 0.000 0.432 504 K N 0.249 120.642 120.400 -0.012 0.000 2.057 504 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 504 K C 2.185 178.826 176.600 0.070 0.000 1.049 504 K CA 1.354 57.680 56.287 0.065 0.000 0.931 504 K CB -0.127 32.380 32.500 0.011 0.000 0.714 504 K HN 0.062 nan 8.250 nan 0.000 0.440 505 L N 1.013 122.267 121.223 0.051 0.000 1.990 505 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 505 L C 1.918 178.941 176.870 0.254 0.000 1.072 505 L CA 1.829 56.735 54.840 0.110 0.000 0.755 505 L CB -0.700 41.422 42.059 0.107 0.000 0.889 505 L HN 0.242 nan 8.230 nan 0.000 0.432 506 F N -0.378 119.589 119.950 0.030 0.000 2.171 506 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 506 F C 2.746 178.531 175.800 -0.024 0.000 1.090 506 F CA 0.813 58.826 58.000 0.022 0.000 1.293 506 F CB -0.508 38.535 39.000 0.072 0.000 1.013 506 F HN 0.398 nan 8.300 nan 0.000 0.486 507 S N 0.395 116.255 115.700 0.266 0.000 2.399 507 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 507 S C 1.774 176.320 174.600 -0.089 0.000 1.022 507 S CA 0.918 59.137 58.200 0.032 0.000 0.983 507 S CB -0.709 62.503 63.200 0.021 0.000 0.803 507 S HN 0.323 nan 8.310 nan 0.000 0.480 508 L N 1.512 122.693 121.223 -0.071 0.000 2.131 508 L HA 0.170 4.510 4.340 -0.000 0.000 0.206 508 L C 2.476 179.254 176.870 -0.152 0.000 1.087 508 L CA 1.112 55.854 54.840 -0.165 0.000 0.767 508 L CB -0.531 41.445 42.059 -0.139 0.000 0.917 508 L HN 0.220 nan 8.230 nan 0.000 0.441 509 V N -0.054 119.787 119.914 -0.122 0.000 2.295 509 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 509 V C 2.771 178.732 176.094 -0.221 0.000 1.049 509 V CA 1.599 63.786 62.300 -0.188 0.000 1.024 509 V CB -1.415 30.224 31.823 -0.305 0.000 0.648 509 V HN 0.556 nan 8.190 nan 0.000 0.447 510 A N -0.166 122.505 122.820 -0.249 0.000 1.940 510 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 510 A C 2.174 179.759 177.584 0.002 0.000 1.176 510 A CA 2.203 54.136 52.037 -0.173 0.000 0.631 510 A CB -0.554 18.250 19.000 -0.328 0.000 0.814 510 A HN 0.466 nan 8.150 nan 0.000 0.446 511 L N -0.295 120.882 121.223 -0.077 0.000 2.072 511 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 511 L C 2.479 179.387 176.870 0.063 0.000 1.079 511 L CA 2.487 57.292 54.840 -0.058 0.000 0.752 511 L CB -0.633 41.279 42.059 -0.245 0.000 0.906 511 L HN 0.266 nan 8.230 nan 0.000 0.436 512 S N -0.301 115.452 115.700 0.088 0.000 2.382 512 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 512 S C 1.973 176.647 174.600 0.124 0.000 1.027 512 S CA 1.659 60.011 58.200 0.253 0.000 0.991 512 S CB -0.407 62.966 63.200 0.288 0.000 0.823 512 S HN 0.454 nan 8.310 nan 0.000 0.469 513 I N 1.340 121.912 120.570 0.004 0.000 2.142 513 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 513 I C 2.531 178.586 176.117 -0.104 0.000 1.078 513 I CA 1.315 62.532 61.300 -0.137 0.000 1.343 513 I CB -0.261 37.628 38.000 -0.184 0.000 1.046 513 I HN 0.238 nan 8.210 nan 0.000 0.405 514 K N 0.538 120.928 120.400 -0.017 0.000 2.026 514 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 514 K C 2.057 178.686 176.600 0.048 0.000 1.048 514 K CA 2.142 58.425 56.287 -0.007 0.000 0.929 514 K CB -0.162 32.348 32.500 0.017 0.000 0.713 514 K HN 0.204 nan 8.250 nan 0.000 0.439 515 T N 0.739 115.333 114.554 0.068 0.000 2.595 515 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 515 T C 1.911 176.581 174.700 -0.049 0.000 1.058 515 T CA 1.671 63.791 62.100 0.034 0.000 1.166 515 T CB -0.574 68.364 68.868 0.117 0.000 0.863 515 T HN 0.453 nan 8.240 nan 0.000 0.415 516 A N 0.709 123.509 122.820 -0.034 0.000 1.883 516 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 516 A C 2.157 179.780 177.584 0.066 0.000 1.186 516 A CA 1.429 53.434 52.037 -0.053 0.000 0.624 516 A CB -1.203 17.789 19.000 -0.014 0.000 0.822 516 A HN 0.564 nan 8.150 nan 0.000 0.444 517 F N 1.062 120.986 119.950 -0.042 0.000 2.126 517 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 517 F C 3.034 178.793 175.800 -0.069 0.000 1.096 517 F CA 1.232 59.207 58.000 -0.042 0.000 1.255 517 F CB -0.008 38.955 39.000 -0.061 0.000 0.997 517 F HN 0.461 nan 8.300 nan 0.000 0.479 518 S N 0.485 116.248 115.700 0.104 0.000 2.419 518 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 518 S C 1.677 176.251 174.600 -0.043 0.000 1.016 518 S CA 0.869 59.070 58.200 0.001 0.000 0.974 518 S CB -0.895 62.299 63.200 -0.011 0.000 0.786 518 S HN 0.433 nan 8.310 nan 0.000 0.492 519 L N -0.155 121.021 121.223 -0.078 0.000 2.376 519 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 519 L C 2.251 179.063 176.870 -0.095 0.000 1.133 519 L CA 0.802 55.564 54.840 -0.131 0.000 0.816 519 L CB -0.508 41.415 42.059 -0.226 0.000 0.933 519 L HN 0.366 nan 8.230 nan 0.000 0.449 520 M N -0.637 118.943 119.600 -0.034 0.000 2.431 520 M HA 0.209 4.689 4.480 -0.000 0.000 0.237 520 M C 1.168 177.441 176.300 -0.045 0.000 1.130 520 M CA 0.350 55.635 55.300 -0.025 0.000 1.002 520 M CB 0.441 33.078 32.600 0.062 0.000 1.524 520 M HN 0.309 nan 8.290 nan 0.000 0.482 521 G N 2.184 110.951 108.800 -0.055 0.000 2.198 521 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 521 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 521 G C -0.110 174.726 174.900 -0.107 0.000 1.025 521 G CA -0.007 45.054 45.100 -0.064 0.000 0.769 521 G HN 0.510 nan 8.290 nan 0.000 0.507 522 I N 0.088 120.561 120.570 -0.162 0.000 2.406 522 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 522 I C 0.264 176.224 176.117 -0.262 0.000 0.999 522 I CA -0.764 60.341 61.300 -0.325 0.000 1.124 522 I CB 1.911 39.463 38.000 -0.746 0.000 1.289 522 I HN 0.187 nan 8.210 nan 0.000 0.441 523 E N 5.477 125.547 120.200 -0.218 0.000 2.167 523 E HA 0.524 4.874 4.350 -0.000 0.000 0.284 523 E C -0.448 176.051 176.600 -0.168 0.000 1.016 523 E CA -0.667 55.647 56.400 -0.144 0.000 0.817 523 E CB 1.307 30.946 29.700 -0.101 0.000 1.080 523 E HN 0.721 nan 8.360 nan 0.000 0.397 524 A N 5.024 127.759 122.820 -0.141 0.000 2.477 524 A HA 0.153 4.473 4.320 -0.000 0.000 0.246 524 A C -0.207 177.245 177.584 -0.220 0.000 1.078 524 A CA -0.062 51.843 52.037 -0.221 0.000 0.770 524 A CB 0.332 18.936 19.000 -0.659 0.000 1.011 524 A HN 0.659 nan 8.150 nan 0.000 0.494 525 K N 2.012 122.365 120.400 -0.079 0.000 2.205 525 K HA 0.168 4.488 4.320 -0.000 0.000 0.279 525 K C 0.115 176.795 176.600 0.134 0.000 1.027 525 K CA -0.632 55.664 56.287 0.014 0.000 0.932 525 K CB 0.768 33.290 32.500 0.038 0.000 1.032 525 K HN 0.672 nan 8.250 nan 0.000 0.466 526 N N 1.638 120.327 118.700 -0.018 0.000 2.416 526 N HA -0.019 4.721 4.740 -0.000 0.000 0.177 526 N C -0.351 175.092 175.510 -0.113 0.000 1.036 526 N CA 0.963 53.861 53.050 -0.253 0.000 0.901 526 N CB 0.392 38.402 38.487 -0.795 0.000 0.976 526 N HN 0.353 nan 8.380 nan 0.000 0.444 527 K N 0.423 120.819 120.400 -0.006 0.000 2.468 527 K HA 0.337 4.656 4.320 -0.000 0.000 0.252 527 K C -0.411 176.246 176.600 0.096 0.000 0.932 527 K CA -0.461 55.872 56.287 0.076 0.000 0.794 527 K CB 2.335 34.875 32.500 0.067 0.000 1.241 527 K HN -0.150 nan 8.250 nan 0.000 0.428 528 M N 0.000 119.683 119.600 0.139 0.000 2.572 528 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 528 M CA 0.000 55.382 55.300 0.137 0.000 0.988 528 M CB 0.000 32.702 32.600 0.170 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411