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 2nt6_1_B DATA FIRST_RESID 25 DATA SEQUENCE ATTYNAVVSK SSSDGKTFKT IADAIASAPA GSTPFVILIK NGVYNERLTI DATA SEQUENCE TRNNLHLKGE SRNGAVIAAA TAAGTLKSDG SKWGTAGSST ITISAKDFSA DATA SEQUENCE QSLTIRNDFD FPANQAKSDS DSSKIKDTQA VALYVTKSGD RAYFKDVSLV DATA SEQUENCE GYQATLYVSG GRSFFSDcRI SGTVDFIFGD GTALFNNcDL VSRYRADVKS DATA SEQUENCE GNVSGYLTAP STNINQKYGL VITNSRVIRE SDSVPAKSYG LGRPWHPTTT DATA SEQUENCE FSDGRYADPN AIGQTVFLNT SMDNHIYGWD KMSGKDKNGN TIWFNPEDSR DATA SEQUENCE FFEYKSYGAG ATVSKDRRQL TDAQAAEYTQ SKVLGDWTPT LP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.508 177.584 -0.126 0.000 1.274 25 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 25 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 26 T N -0.625 113.830 114.554 -0.165 0.000 2.792 26 T HA 0.812 5.163 4.350 0.002 0.000 0.280 26 T C -0.284 174.184 174.700 -0.388 0.000 0.990 26 T CA -0.400 61.538 62.100 -0.271 0.000 0.960 26 T CB 1.752 70.454 68.868 -0.277 0.000 0.939 26 T HN 1.266 nan 8.240 nan 0.000 0.439 27 T N 2.194 116.476 114.554 -0.453 0.000 2.909 27 T HA 0.619 4.970 4.350 0.002 0.000 0.299 27 T C -1.739 172.639 174.700 -0.536 0.000 1.073 27 T CA -0.624 61.211 62.100 -0.443 0.000 0.999 27 T CB 0.888 69.631 68.868 -0.208 0.000 1.098 27 T HN 0.551 nan 8.240 nan 0.000 0.477 28 Y N 3.032 123.274 120.300 -0.097 0.000 2.360 28 Y HA 0.388 4.939 4.550 0.001 0.000 0.337 28 Y C 1.392 177.181 175.900 -0.185 0.000 1.039 28 Y CA -0.943 57.073 58.100 -0.141 0.000 1.109 28 Y CB 1.284 39.684 38.460 -0.100 0.000 1.201 28 Y HN 0.669 nan 8.280 nan 0.000 0.458 29 N N 1.414 119.992 118.700 -0.202 0.000 2.354 29 N HA 0.196 4.937 4.740 0.002 0.000 0.179 29 N C -0.234 175.153 175.510 -0.206 0.000 1.021 29 N CA 0.943 53.757 53.050 -0.393 0.000 0.887 29 N CB 0.331 38.122 38.487 -1.160 0.000 0.974 29 N HN 0.633 nan 8.380 nan 0.000 0.437 30 A N -0.468 122.275 122.820 -0.129 0.000 2.594 30 A HA 0.679 5.000 4.320 0.002 0.000 0.295 30 A C -1.507 176.129 177.584 0.086 0.000 1.071 30 A CA -0.571 51.538 52.037 0.120 0.000 0.685 30 A CB 1.372 20.491 19.000 0.199 0.000 1.285 30 A HN -0.131 nan 8.150 nan 0.000 0.405 31 V N 1.153 121.170 119.914 0.172 0.000 2.588 31 V HA 0.582 4.702 4.120 0.002 0.000 0.304 31 V C -0.542 175.639 176.094 0.146 0.000 1.042 31 V CA -0.600 61.733 62.300 0.055 0.000 0.877 31 V CB 1.712 33.540 31.823 0.007 0.000 0.996 31 V HN 0.741 nan 8.190 nan 0.000 0.425 32 V N 3.924 123.867 119.914 0.047 0.000 2.459 32 V HA 0.847 4.968 4.120 0.002 0.000 0.295 32 V C 0.050 176.202 176.094 0.096 0.000 1.029 32 V CA -0.169 62.176 62.300 0.074 0.000 0.874 32 V CB 1.800 33.566 31.823 -0.095 0.000 0.985 32 V HN 1.081 nan 8.190 nan 0.000 0.438 33 S N 3.763 119.572 115.700 0.182 0.000 2.570 33 S HA 0.544 5.015 4.470 0.002 0.000 0.270 33 S C -0.011 174.717 174.600 0.212 0.000 1.149 33 S CA -0.922 57.400 58.200 0.204 0.000 0.837 33 S CB 2.237 65.499 63.200 0.104 0.000 1.124 33 S HN 0.405 nan 8.310 nan 0.000 0.465 34 K N 0.884 121.369 120.400 0.141 0.000 2.305 34 K HA 0.246 4.567 4.320 0.002 0.000 0.199 34 K C 0.227 176.848 176.600 0.034 0.000 1.047 34 K CA 0.407 56.721 56.287 0.044 0.000 0.976 34 K CB -0.190 32.276 32.500 -0.057 0.000 0.765 34 K HN 0.624 nan 8.250 nan 0.000 0.474 35 S N 1.032 116.756 115.700 0.040 0.000 2.525 35 S HA 0.089 4.560 4.470 0.002 0.000 0.278 35 S C 1.144 175.759 174.600 0.024 0.000 1.234 35 S CA -0.461 57.754 58.200 0.024 0.000 1.058 35 S CB 1.650 64.862 63.200 0.020 0.000 0.983 35 S HN 0.278 nan 8.310 nan 0.000 0.495 36 S N 1.440 117.149 115.700 0.015 0.000 2.470 36 S HA -0.026 4.445 4.470 0.002 0.000 0.225 36 S C 1.656 176.259 174.600 0.005 0.000 1.006 36 S CA 0.587 58.792 58.200 0.009 0.000 0.934 36 S CB -0.162 63.042 63.200 0.007 0.000 0.778 36 S HN 0.549 nan 8.310 nan 0.000 0.517 37 S N 1.121 116.825 115.700 0.006 0.000 2.561 37 S HA 0.018 4.489 4.470 0.002 0.000 0.225 37 S C 1.288 175.891 174.600 0.006 0.000 0.977 37 S CA 0.622 58.825 58.200 0.005 0.000 0.926 37 S CB -0.527 62.675 63.200 0.004 0.000 0.769 37 S HN 0.570 nan 8.310 nan 0.000 0.533 38 D N -0.010 120.396 120.400 0.009 0.000 2.103 38 D HA 0.254 4.895 4.640 0.002 0.000 0.199 38 D C 1.243 177.546 176.300 0.006 0.000 0.978 38 D CA 1.499 55.506 54.000 0.011 0.000 0.829 38 D CB 0.118 40.931 40.800 0.021 0.000 0.981 38 D HN 0.548 nan 8.370 nan 0.000 0.464 39 G N -0.359 108.441 108.800 -0.001 0.000 2.178 39 G HA2 -0.154 3.807 3.960 0.002 0.000 0.147 39 G HA3 -0.154 3.807 3.960 0.002 0.000 0.147 39 G C -1.141 173.742 174.900 -0.027 0.000 1.245 39 G CA -0.200 44.894 45.100 -0.010 0.000 1.275 39 G HN 0.249 nan 8.290 nan 0.000 0.491 40 K N 1.457 121.837 120.400 -0.033 0.000 2.737 40 K HA 0.461 4.782 4.320 0.002 0.000 0.251 40 K C 0.060 176.605 176.600 -0.091 0.000 1.280 40 K CA 0.488 56.734 56.287 -0.068 0.000 1.219 40 K CB -0.180 32.289 32.500 -0.051 0.000 1.587 40 K HN 0.760 nan 8.250 nan 0.000 0.279 41 T N -2.004 112.494 114.554 -0.093 0.000 2.924 41 T HA 0.485 4.835 4.350 0.002 0.000 0.291 41 T C -0.302 174.333 174.700 -0.109 0.000 1.045 41 T CA -0.889 61.182 62.100 -0.048 0.000 1.015 41 T CB 0.742 69.631 68.868 0.034 0.000 1.103 41 T HN 0.175 nan 8.240 nan 0.000 0.496 42 F N 1.289 121.262 119.950 0.038 0.000 2.389 42 F HA 0.407 4.935 4.527 0.002 0.000 0.337 42 F C 1.945 177.784 175.800 0.065 0.000 1.112 42 F CA -0.515 57.514 58.000 0.047 0.000 1.192 42 F CB 1.108 40.134 39.000 0.045 0.000 1.185 42 F HN 0.575 nan 8.300 nan 0.000 0.552 43 K N 0.087 120.641 120.400 0.258 0.000 2.262 43 K HA 0.035 4.356 4.320 0.002 0.000 0.200 43 K C 0.558 177.311 176.600 0.255 0.000 1.049 43 K CA 0.804 57.217 56.287 0.211 0.000 0.979 43 K CB 0.118 32.703 32.500 0.142 0.000 0.773 43 K HN 0.743 nan 8.250 nan 0.000 0.474 44 T N -2.584 112.108 114.554 0.229 0.000 2.908 44 T HA 0.401 4.752 4.350 0.002 0.000 0.290 44 T C 1.180 175.912 174.700 0.053 0.000 1.034 44 T CA -0.798 61.405 62.100 0.172 0.000 1.010 44 T CB 1.557 70.508 68.868 0.137 0.000 1.068 44 T HN -0.111 nan 8.240 nan 0.000 0.481 45 I N 1.555 122.098 120.570 -0.044 0.000 2.315 45 I HA -0.034 4.137 4.170 0.002 0.000 0.248 45 I C 2.996 179.057 176.117 -0.094 0.000 1.117 45 I CA 1.398 62.623 61.300 -0.126 0.000 1.404 45 I CB -0.680 37.217 38.000 -0.172 0.000 1.071 45 I HN 0.878 nan 8.210 nan 0.000 0.419 46 A N 0.779 123.573 122.820 -0.043 0.000 1.908 46 A HA -0.254 4.067 4.320 0.002 0.000 0.218 46 A C 1.959 179.492 177.584 -0.085 0.000 1.181 46 A CA 2.206 54.216 52.037 -0.045 0.000 0.627 46 A CB -0.608 18.389 19.000 -0.004 0.000 0.818 46 A HN 0.342 nan 8.150 nan 0.000 0.445 47 D N -0.018 120.343 120.400 -0.065 0.000 2.117 47 D HA -0.037 4.604 4.640 0.002 0.000 0.197 47 D C 2.252 178.264 176.300 -0.480 0.000 0.987 47 D CA 1.533 55.480 54.000 -0.088 0.000 0.829 47 D CB -0.487 40.406 40.800 0.156 0.000 0.961 47 D HN 0.426 nan 8.370 nan 0.000 0.460 48 A N 0.662 123.046 122.820 -0.728 0.000 1.902 48 A HA -0.138 4.183 4.320 0.002 0.000 0.217 48 A C 2.379 179.699 177.584 -0.439 0.000 1.181 48 A CA 0.937 52.328 52.037 -1.077 0.000 0.623 48 A CB -0.719 17.922 19.000 -0.599 0.000 0.818 48 A HN 0.191 nan 8.150 nan 0.000 0.443 49 I N -0.202 120.221 120.570 -0.245 0.000 2.179 49 I HA -0.277 3.894 4.170 0.002 0.000 0.242 49 I C 2.933 178.896 176.117 -0.257 0.000 1.088 49 I CA 1.144 62.342 61.300 -0.169 0.000 1.357 49 I CB -0.333 37.612 38.000 -0.092 0.000 1.051 49 I HN 0.340 nan 8.210 nan 0.000 0.409 50 A N 0.485 123.178 122.820 -0.212 0.000 2.019 50 A HA -0.209 4.112 4.320 0.002 0.000 0.219 50 A C 2.416 179.883 177.584 -0.194 0.000 1.164 50 A CA 1.944 53.879 52.037 -0.170 0.000 0.644 50 A CB -0.763 18.179 19.000 -0.097 0.000 0.805 50 A HN 0.541 nan 8.150 nan 0.000 0.449 51 S N -0.082 115.475 115.700 -0.238 0.000 2.515 51 S HA 0.358 4.829 4.470 0.002 0.000 0.231 51 S C 1.000 175.441 174.600 -0.265 0.000 0.987 51 S CA 0.449 58.567 58.200 -0.137 0.000 0.936 51 S CB -0.751 62.443 63.200 -0.010 0.000 0.766 51 S HN 0.955 nan 8.310 nan 0.000 0.528 52 A N 3.867 126.284 122.820 -0.671 0.000 2.520 52 A HA 0.471 4.792 4.320 0.002 0.000 0.245 52 A C -1.754 175.551 177.584 -0.465 0.000 1.072 52 A CA -1.263 50.080 52.037 -1.158 0.000 0.761 52 A CB -0.345 17.723 19.000 -1.553 0.000 1.004 52 A HN 0.471 nan 8.150 nan 0.000 0.499 53 P HA 0.245 nan 4.420 nan 0.000 0.269 53 P C 0.022 177.255 177.300 -0.112 0.000 1.209 53 P CA 0.115 63.152 63.100 -0.105 0.000 0.776 53 P CB 0.559 32.254 31.700 -0.009 0.000 0.876 54 A N 2.013 124.788 122.820 -0.075 0.000 2.540 54 A HA 0.492 4.813 4.320 0.002 0.000 0.239 54 A C 0.974 178.533 177.584 -0.041 0.000 1.061 54 A CA 1.137 53.137 52.037 -0.063 0.000 0.758 54 A CB -1.079 17.894 19.000 -0.044 0.000 0.991 54 A HN 0.951 nan 8.150 nan 0.000 0.502 55 G N 0.096 108.873 108.800 -0.040 0.000 2.270 55 G HA2 0.360 4.321 3.960 0.002 0.000 0.268 55 G HA3 0.360 4.321 3.960 0.002 0.000 0.268 55 G C 0.160 175.052 174.900 -0.014 0.000 1.312 55 G CA 0.433 45.521 45.100 -0.019 0.000 1.050 55 G HN 2.051 nan 8.290 nan 0.000 0.474 56 S N -1.299 114.405 115.700 0.007 0.000 2.960 56 S HA 0.428 4.899 4.470 0.002 0.000 0.256 56 S C 0.683 175.312 174.600 0.048 0.000 1.017 56 S CA 1.046 59.257 58.200 0.018 0.000 1.144 56 S CB -0.068 63.136 63.200 0.006 0.000 1.109 56 S HN 1.996 nan 8.310 nan 0.000 0.638 57 T N 2.224 116.814 114.554 0.061 0.000 2.926 57 T HA 0.382 4.733 4.350 0.002 0.000 0.307 57 T C -2.696 172.087 174.700 0.138 0.000 1.059 57 T CA -1.256 60.895 62.100 0.085 0.000 1.122 57 T CB -0.132 68.787 68.868 0.084 0.000 0.972 57 T HN 0.115 nan 8.240 nan 0.000 0.545 58 P HA 0.213 nan 4.420 nan 0.000 0.267 58 P C -1.187 176.267 177.300 0.257 0.000 1.205 58 P CA -0.209 63.016 63.100 0.208 0.000 0.765 58 P CB 0.106 31.866 31.700 0.101 0.000 0.828 59 F N 3.903 123.941 119.950 0.148 0.000 2.507 59 F HA 0.365 4.893 4.527 0.002 0.000 0.328 59 F C -0.958 174.925 175.800 0.138 0.000 1.136 59 F CA -0.727 57.332 58.000 0.099 0.000 0.930 59 F CB 1.484 40.511 39.000 0.046 0.000 1.166 59 F HN -0.003 nan 8.300 nan 0.000 0.436 60 V N 7.392 127.183 119.914 -0.204 0.000 2.448 60 V HA 0.474 4.595 4.120 0.002 0.000 0.295 60 V C -0.195 175.853 176.094 -0.075 0.000 1.025 60 V CA -0.716 61.568 62.300 -0.027 0.000 0.859 60 V CB 1.670 33.492 31.823 -0.001 0.000 0.988 60 V HN 0.560 nan 8.190 nan 0.000 0.431 61 I N 5.453 126.034 120.570 0.018 0.000 2.389 61 I HA 0.394 4.565 4.170 0.002 0.000 0.288 61 I C -0.612 175.430 176.117 -0.126 0.000 0.999 61 I CA -0.730 60.548 61.300 -0.036 0.000 1.129 61 I CB 1.856 39.864 38.000 0.012 0.000 1.288 61 I HN 0.436 nan 8.210 nan 0.000 0.444 62 L N 8.449 129.467 121.223 -0.342 0.000 2.305 62 L HA 0.507 4.848 4.340 0.002 0.000 0.281 62 L C -0.644 176.057 176.870 -0.282 0.000 1.085 62 L CA 0.283 54.793 54.840 -0.550 0.000 0.813 62 L CB 0.629 41.998 42.059 -1.151 0.000 1.157 62 L HN 0.406 nan 8.230 nan 0.000 0.436 63 I N 5.993 126.435 120.570 -0.214 0.000 2.390 63 I HA 0.318 4.489 4.170 0.002 0.000 0.283 63 I C -0.042 176.036 176.117 -0.066 0.000 1.016 63 I CA -0.821 60.377 61.300 -0.170 0.000 1.151 63 I CB 0.821 38.688 38.000 -0.222 0.000 1.293 63 I HN 0.494 nan 8.210 nan 0.000 0.458 64 K N 4.084 124.487 120.400 0.006 0.000 2.276 64 K HA 0.188 4.509 4.320 0.002 0.000 0.259 64 K C -0.048 176.656 176.600 0.173 0.000 1.001 64 K CA -0.516 55.811 56.287 0.068 0.000 0.927 64 K CB 0.442 32.984 32.500 0.071 0.000 0.969 64 K HN 0.422 nan 8.250 nan 0.000 0.490 65 N N 0.708 119.475 118.700 0.111 0.000 2.293 65 N HA 0.072 4.813 4.740 0.002 0.000 0.253 65 N C 0.451 176.020 175.510 0.098 0.000 1.248 65 N CA 0.936 54.050 53.050 0.108 0.000 0.845 65 N CB 0.421 38.939 38.487 0.051 0.000 1.073 65 N HN 0.741 nan 8.380 nan 0.000 0.464 66 G N -0.739 108.099 108.800 0.064 0.000 2.339 66 G HA2 0.157 4.118 3.960 0.002 0.000 0.302 66 G HA3 0.157 4.118 3.960 0.002 0.000 0.302 66 G C -1.665 173.119 174.900 -0.193 0.000 1.425 66 G CA -0.837 44.165 45.100 -0.162 0.000 0.899 66 G HN 0.324 nan 8.290 nan 0.000 0.619 67 V N 1.076 120.817 119.914 -0.289 0.000 2.350 67 V HA 0.465 4.586 4.120 0.002 0.000 0.276 67 V C -0.899 175.023 176.094 -0.287 0.000 1.028 67 V CA -0.528 61.679 62.300 -0.154 0.000 0.860 67 V CB 0.561 32.342 31.823 -0.070 0.000 0.990 67 V HN 0.544 nan 8.190 nan 0.000 0.453 68 Y N 3.070 123.387 120.300 0.028 0.000 2.434 68 Y HA 0.290 4.840 4.550 0.001 0.000 0.341 68 Y C 0.960 176.877 175.900 0.029 0.000 0.965 68 Y CA -0.481 57.638 58.100 0.031 0.000 1.205 68 Y CB 0.689 39.170 38.460 0.035 0.000 1.121 68 Y HN 0.620 nan 8.280 nan 0.000 0.507 69 N N 4.789 123.558 118.700 0.115 0.000 2.739 69 N HA 0.081 4.822 4.740 0.002 0.000 0.266 69 N C -1.039 174.523 175.510 0.086 0.000 1.168 69 N CA 0.086 53.184 53.050 0.080 0.000 1.055 69 N CB 0.174 38.688 38.487 0.045 0.000 1.393 69 N HN 0.762 nan 8.380 nan 0.000 0.514 70 E N 1.807 122.061 120.200 0.089 0.000 2.383 70 E HA 0.382 4.733 4.350 0.002 0.000 0.275 70 E C -1.001 175.619 176.600 0.035 0.000 0.918 70 E CA -0.824 55.617 56.400 0.068 0.000 0.764 70 E CB 2.262 32.014 29.700 0.087 0.000 1.252 70 E HN 0.355 nan 8.360 nan 0.000 0.449 71 R N 1.704 122.210 120.500 0.009 0.000 2.494 71 R HA 0.570 4.911 4.340 0.002 0.000 0.305 71 R C -0.766 175.529 176.300 -0.009 0.000 0.959 71 R CA -0.614 55.475 56.100 -0.018 0.000 0.864 71 R CB 1.235 31.492 30.300 -0.072 0.000 1.159 71 R HN 0.316 nan 8.270 nan 0.000 0.446 72 L N 1.614 122.829 121.223 -0.014 0.000 2.386 72 L HA 0.536 4.876 4.340 0.002 0.000 0.271 72 L C -0.384 176.460 176.870 -0.043 0.000 0.993 72 L CA -0.778 54.047 54.840 -0.024 0.000 0.819 72 L CB 2.546 44.592 42.059 -0.022 0.000 1.294 72 L HN 0.542 nan 8.230 nan 0.000 0.414 73 T N 3.716 118.240 114.554 -0.051 0.000 2.815 73 T HA 0.509 4.860 4.350 0.002 0.000 0.289 73 T C -0.314 174.323 174.700 -0.104 0.000 1.000 73 T CA -0.377 61.678 62.100 -0.074 0.000 0.958 73 T CB 1.210 70.055 68.868 -0.039 0.000 0.944 73 T HN 0.156 nan 8.240 nan 0.000 0.442 74 I N 4.606 125.077 120.570 -0.166 0.000 2.297 74 I HA 0.264 4.435 4.170 0.002 0.000 0.291 74 I C 1.569 177.593 176.117 -0.155 0.000 1.033 74 I CA -0.393 60.800 61.300 -0.178 0.000 1.253 74 I CB 0.576 38.385 38.000 -0.317 0.000 1.396 74 I HN 0.780 nan 8.210 nan 0.000 0.476 75 T N 2.412 116.899 114.554 -0.112 0.000 3.003 75 T HA 0.191 4.542 4.350 0.002 0.000 0.261 75 T C 0.841 175.489 174.700 -0.086 0.000 1.003 75 T CA -0.266 61.774 62.100 -0.099 0.000 0.917 75 T CB 0.489 69.309 68.868 -0.081 0.000 1.084 75 T HN 0.440 nan 8.240 nan 0.000 0.522 76 R N 2.057 122.507 120.500 -0.082 0.000 2.254 76 R HA 0.348 4.689 4.340 0.002 0.000 0.318 76 R C -0.780 175.489 176.300 -0.052 0.000 1.031 76 R CA -0.601 55.456 56.100 -0.072 0.000 0.905 76 R CB 0.446 30.690 30.300 -0.094 0.000 1.050 76 R HN 0.159 nan 8.270 nan 0.000 0.456 77 N N 2.719 121.390 118.700 -0.048 0.000 2.479 77 N HA -0.065 4.676 4.740 0.002 0.000 0.257 77 N C 0.136 175.630 175.510 -0.028 0.000 1.232 77 N CA 0.377 53.403 53.050 -0.040 0.000 0.920 77 N CB 0.331 38.796 38.487 -0.037 0.000 1.105 77 N HN 0.664 nan 8.380 nan 0.000 0.444 78 N N -0.227 118.442 118.700 -0.051 0.000 2.780 78 N HA -0.197 4.544 4.740 0.002 0.000 0.248 78 N C -1.293 174.111 175.510 -0.176 0.000 1.102 78 N CA 0.279 53.306 53.050 -0.038 0.000 0.697 78 N CB -1.165 37.384 38.487 0.104 0.000 1.028 78 N HN 0.540 nan 8.380 nan 0.000 0.554 79 L N 1.609 122.643 121.223 -0.315 0.000 2.309 79 L HA 0.516 4.857 4.340 0.002 0.000 0.282 79 L C -0.370 176.091 176.870 -0.682 0.000 1.036 79 L CA -0.413 54.304 54.840 -0.205 0.000 0.806 79 L CB 1.010 43.113 42.059 0.074 0.000 1.220 79 L HN 0.182 nan 8.230 nan 0.000 0.429 80 H N 6.272 125.299 119.070 -0.071 0.000 2.840 80 H HA 0.416 4.973 4.556 0.002 0.000 0.340 80 H C -1.205 174.018 175.328 -0.175 0.000 1.004 80 H CA -0.609 55.275 56.048 -0.273 0.000 1.288 80 H CB 1.550 31.202 29.762 -0.184 0.000 1.607 80 H HN 0.510 nan 8.280 nan 0.000 0.522 81 L N 2.595 123.706 121.223 -0.187 0.000 2.307 81 L HA 0.456 4.797 4.340 0.002 0.000 0.284 81 L C 0.174 177.003 176.870 -0.069 0.000 1.023 81 L CA -0.551 54.251 54.840 -0.063 0.000 0.810 81 L CB 1.784 43.855 42.059 0.020 0.000 1.231 81 L HN 0.330 nan 8.230 nan 0.000 0.423 82 K N 1.906 122.278 120.400 -0.046 0.000 2.502 82 K HA 0.523 4.844 4.320 0.002 0.000 0.254 82 K C -0.257 176.300 176.600 -0.071 0.000 0.947 82 K CA -0.446 55.818 56.287 -0.040 0.000 0.834 82 K CB 1.768 34.289 32.500 0.036 0.000 1.112 82 K HN 0.749 nan 8.250 nan 0.000 0.427 83 G N 1.870 110.648 108.800 -0.036 0.000 2.476 83 G HA2 0.020 3.981 3.960 0.002 0.000 0.269 83 G HA3 0.020 3.981 3.960 0.002 0.000 0.269 83 G C 0.389 175.276 174.900 -0.021 0.000 1.195 83 G CA -0.333 44.752 45.100 -0.025 0.000 0.843 83 G HN 0.894 nan 8.290 nan 0.000 0.545 84 E N -0.392 119.800 120.200 -0.013 0.000 2.110 84 E HA -0.049 4.302 4.350 0.002 0.000 0.193 84 E C 0.908 177.516 176.600 0.012 0.000 0.988 84 E CA 1.224 57.621 56.400 -0.005 0.000 0.804 84 E CB 0.096 29.800 29.700 0.006 0.000 0.745 84 E HN 0.497 nan 8.360 nan 0.000 0.458 85 S N -2.013 113.701 115.700 0.023 0.000 2.543 85 S HA 0.295 4.766 4.470 0.002 0.000 0.274 85 S C 0.038 174.658 174.600 0.033 0.000 1.149 85 S CA -0.913 57.302 58.200 0.025 0.000 0.866 85 S CB 1.603 64.817 63.200 0.024 0.000 1.111 85 S HN 0.166 nan 8.310 nan 0.000 0.457 86 R N 1.721 122.240 120.500 0.032 0.000 2.081 86 R HA -0.078 4.263 4.340 0.002 0.000 0.235 86 R C 1.698 178.020 176.300 0.037 0.000 1.131 86 R CA 2.109 58.232 56.100 0.039 0.000 0.960 86 R CB -0.608 29.714 30.300 0.037 0.000 0.856 86 R HN 0.856 nan 8.270 nan 0.000 0.436 87 N N -1.528 117.189 118.700 0.028 0.000 2.166 87 N HA -0.116 4.625 4.740 0.002 0.000 0.186 87 N C 1.456 176.983 175.510 0.028 0.000 1.019 87 N CA 1.075 54.138 53.050 0.023 0.000 0.856 87 N CB -0.026 38.470 38.487 0.016 0.000 0.993 87 N HN 0.330 nan 8.380 nan 0.000 0.426 88 G N -0.721 108.100 108.800 0.035 0.000 2.848 88 G HA2 0.363 4.324 3.960 0.002 0.000 0.213 88 G HA3 0.363 4.324 3.960 0.002 0.000 0.213 88 G C -0.031 174.910 174.900 0.068 0.000 1.101 88 G CA -0.087 45.037 45.100 0.040 0.000 0.778 88 G HN 0.257 nan 8.290 nan 0.000 0.536 89 A N 0.909 123.780 122.820 0.085 0.000 2.280 89 A HA 0.684 5.005 4.320 0.002 0.000 0.320 89 A C -0.969 176.701 177.584 0.143 0.000 1.366 89 A CA -0.309 51.812 52.037 0.140 0.000 0.938 89 A CB 0.972 20.033 19.000 0.102 0.000 1.157 89 A HN 0.200 nan 8.150 nan 0.000 0.536 90 V N 4.318 124.349 119.914 0.196 0.000 2.588 90 V HA 0.423 4.544 4.120 0.002 0.000 0.304 90 V C -0.378 175.850 176.094 0.223 0.000 1.042 90 V CA -0.293 62.102 62.300 0.158 0.000 0.877 90 V CB 1.659 33.540 31.823 0.096 0.000 0.996 90 V HN 0.746 nan 8.190 nan 0.000 0.425 91 I N 4.047 124.714 120.570 0.163 0.000 2.355 91 I HA 0.820 4.991 4.170 0.002 0.000 0.288 91 I C 0.172 176.355 176.117 0.110 0.000 0.999 91 I CA -0.340 61.053 61.300 0.155 0.000 1.163 91 I CB 1.619 39.688 38.000 0.115 0.000 1.316 91 I HN 0.719 nan 8.210 nan 0.000 0.454 92 A N 5.155 128.036 122.820 0.102 0.000 2.486 92 A HA 0.984 5.305 4.320 0.002 0.000 0.300 92 A C -1.130 176.489 177.584 0.057 0.000 1.048 92 A CA -0.476 51.604 52.037 0.072 0.000 0.696 92 A CB 1.893 20.931 19.000 0.063 0.000 1.278 92 A HN 0.850 nan 8.150 nan 0.000 0.405 93 A N 0.302 123.148 122.820 0.044 0.000 2.606 93 A HA 0.895 5.216 4.320 0.002 0.000 0.293 93 A C -0.561 177.046 177.584 0.038 0.000 1.082 93 A CA 0.044 52.097 52.037 0.027 0.000 0.685 93 A CB 1.178 20.172 19.000 -0.010 0.000 1.284 93 A HN 2.482 nan 8.150 nan 0.000 0.408 94 A N 1.091 123.939 122.820 0.046 0.000 2.267 94 A HA 0.769 5.090 4.320 0.002 0.000 0.315 94 A C -0.344 177.272 177.584 0.053 0.000 1.297 94 A CA -0.248 51.850 52.037 0.103 0.000 0.865 94 A CB 0.158 19.242 19.000 0.140 0.000 1.165 94 A HN 1.116 nan 8.150 nan 0.000 0.513 95 T N 1.539 116.101 114.554 0.013 0.000 3.237 95 T HA 0.612 4.963 4.350 0.002 0.000 0.319 95 T C -0.189 174.402 174.700 -0.183 0.000 1.037 95 T CA -0.025 61.994 62.100 -0.135 0.000 1.048 95 T CB 1.428 70.072 68.868 -0.374 0.000 1.081 95 T HN 1.152 nan 8.240 nan 0.000 0.455 96 A N 1.829 124.459 122.820 -0.316 0.000 2.269 96 A HA 0.906 5.227 4.320 0.002 0.000 0.319 96 A C 1.585 179.046 177.584 -0.204 0.000 1.110 96 A CA -0.200 51.518 52.037 -0.531 0.000 0.847 96 A CB 0.371 18.620 19.000 -1.252 0.000 1.161 96 A HN 1.054 nan 8.150 nan 0.000 0.497 97 A N 0.541 123.263 122.820 -0.163 0.000 1.940 97 A HA 0.066 4.387 4.320 0.002 0.000 0.219 97 A C 1.881 179.477 177.584 0.019 0.000 1.176 97 A CA 2.219 54.243 52.037 -0.021 0.000 0.631 97 A CB -0.937 18.037 19.000 -0.044 0.000 0.814 97 A HN 1.498 nan 8.150 nan 0.000 0.446 98 G N -1.346 107.424 108.800 -0.050 0.000 2.985 98 G HA2 0.274 4.235 3.960 0.002 0.000 0.209 98 G HA3 0.274 4.235 3.960 0.002 0.000 0.209 98 G C 0.495 175.415 174.900 0.034 0.000 1.165 98 G CA 0.533 45.629 45.100 -0.007 0.000 0.776 98 G HN 0.361 nan 8.290 nan 0.000 0.541 99 T N 1.619 116.215 114.554 0.070 0.000 2.916 99 T HA 0.313 4.664 4.350 0.002 0.000 0.303 99 T C 0.290 175.136 174.700 0.244 0.000 1.025 99 T CA 0.140 62.346 62.100 0.178 0.000 1.142 99 T CB 1.223 70.222 68.868 0.219 0.000 0.947 99 T HN -0.025 nan 8.240 nan 0.000 0.544 100 L N 3.449 124.760 121.223 0.147 0.000 2.334 100 L HA 0.431 4.772 4.340 0.002 0.000 0.277 100 L C 0.872 177.729 176.870 -0.022 0.000 1.075 100 L CA -0.858 53.997 54.840 0.025 0.000 0.804 100 L CB 0.897 42.963 42.059 0.011 0.000 1.174 100 L HN 0.529 nan 8.230 nan 0.000 0.438 101 K N 0.889 121.132 120.400 -0.262 0.000 2.318 101 K HA 0.236 4.557 4.320 0.002 0.000 0.243 101 K C 1.114 177.635 176.600 -0.132 0.000 1.047 101 K CA -0.561 55.534 56.287 -0.320 0.000 0.937 101 K CB 0.628 32.755 32.500 -0.621 0.000 1.225 101 K HN 0.499 nan 8.250 nan 0.000 0.506 102 S N 1.527 117.166 115.700 -0.101 0.000 2.382 102 S HA -0.154 4.317 4.470 0.002 0.000 0.228 102 S C 1.153 175.717 174.600 -0.061 0.000 1.027 102 S CA 1.889 60.060 58.200 -0.049 0.000 0.991 102 S CB -0.396 62.787 63.200 -0.028 0.000 0.823 102 S HN 0.723 nan 8.310 nan 0.000 0.469 103 D N 0.254 120.597 120.400 -0.096 0.000 2.349 103 D HA 0.209 4.849 4.640 0.002 0.000 0.224 103 D C 1.232 177.487 176.300 -0.076 0.000 1.029 103 D CA 0.723 54.674 54.000 -0.080 0.000 0.879 103 D CB -0.722 40.024 40.800 -0.090 0.000 0.906 103 D HN 0.407 nan 8.370 nan 0.000 0.528 104 G N 0.016 108.767 108.800 -0.082 0.000 2.176 104 G HA2 -0.282 3.679 3.960 0.002 0.000 0.253 104 G HA3 -0.282 3.679 3.960 0.002 0.000 0.253 104 G C 0.372 175.226 174.900 -0.077 0.000 0.979 104 G CA 0.428 45.490 45.100 -0.062 0.000 0.641 104 G HN 0.842 nan 8.290 nan 0.000 0.530 105 S N -0.260 115.367 115.700 -0.121 0.000 2.610 105 S HA 0.698 5.168 4.470 0.002 0.000 0.273 105 S C 0.190 174.690 174.600 -0.166 0.000 1.274 105 S CA -0.477 57.648 58.200 -0.126 0.000 1.023 105 S CB 1.895 65.012 63.200 -0.138 0.000 0.962 105 S HN 0.435 nan 8.310 nan 0.000 0.523 106 K N 0.908 121.248 120.400 -0.099 0.000 2.237 106 K HA 0.108 4.429 4.320 0.002 0.000 0.270 106 K C 0.146 176.707 176.600 -0.065 0.000 1.015 106 K CA -0.241 56.015 56.287 -0.052 0.000 0.949 106 K CB 0.447 32.952 32.500 0.008 0.000 0.976 106 K HN 0.786 nan 8.250 nan 0.000 0.472 107 W N 1.565 122.860 121.300 -0.008 0.000 2.363 107 W HA -0.115 4.546 4.660 0.002 0.000 0.296 107 W C 1.134 177.656 176.519 0.006 0.000 1.212 107 W CA 1.679 59.025 57.345 0.001 0.000 1.260 107 W CB -0.178 29.280 29.460 -0.004 0.000 1.131 107 W HN 0.959 nan 8.180 nan 0.000 0.530 108 G N -0.649 108.280 108.800 0.215 0.000 2.795 108 G HA2 -0.273 3.688 3.960 0.002 0.000 0.664 108 G HA3 -0.273 3.688 3.960 0.002 0.000 0.664 108 G C 0.396 175.367 174.900 0.118 0.000 1.381 108 G CA -0.273 44.906 45.100 0.131 0.000 0.853 108 G HN 0.032 nan 8.290 nan 0.000 0.545 109 T N 1.035 115.633 114.554 0.074 0.000 2.643 109 T HA 0.063 4.414 4.350 0.002 0.000 0.264 109 T C 2.975 177.729 174.700 0.091 0.000 1.045 109 T CA 3.214 65.339 62.100 0.042 0.000 1.155 109 T CB -0.672 68.179 68.868 -0.028 0.000 0.863 109 T HN 1.691 nan 8.240 nan 0.000 0.420 110 A N 1.446 124.338 122.820 0.119 0.000 1.883 110 A HA 0.038 4.359 4.320 0.002 0.000 0.217 110 A C 2.601 180.236 177.584 0.086 0.000 1.186 110 A CA 1.958 53.967 52.037 -0.047 0.000 0.624 110 A CB -1.404 17.604 19.000 0.013 0.000 0.822 110 A HN 0.538 nan 8.150 nan 0.000 0.444 111 G N -0.479 108.434 108.800 0.188 0.000 2.559 111 G HA2 -0.060 3.901 3.960 0.002 0.000 0.216 111 G HA3 -0.060 3.901 3.960 0.002 0.000 0.216 111 G C 1.663 176.657 174.900 0.157 0.000 1.126 111 G CA 1.427 46.709 45.100 0.304 0.000 0.778 111 G HN 0.883 nan 8.290 nan 0.000 0.543 112 S N -0.618 115.117 115.700 0.057 0.000 2.562 112 S HA 0.205 4.676 4.470 0.002 0.000 0.221 112 S C 1.232 175.768 174.600 -0.107 0.000 0.975 112 S CA 0.393 58.534 58.200 -0.099 0.000 0.918 112 S CB -0.004 63.164 63.200 -0.053 0.000 0.772 112 S HN 0.135 nan 8.310 nan 0.000 0.531 113 S N 1.304 116.998 115.700 -0.011 0.000 2.549 113 S HA 0.205 4.676 4.470 0.002 0.000 0.283 113 S C 1.190 175.783 174.600 -0.012 0.000 1.320 113 S CA -0.117 58.111 58.200 0.045 0.000 1.058 113 S CB 0.515 63.817 63.200 0.169 0.000 0.882 113 S HN 0.500 nan 8.310 nan 0.000 0.498 114 T N 5.123 119.683 114.554 0.010 0.000 2.737 114 T HA 0.120 4.471 4.350 0.002 0.000 0.265 114 T C 0.542 175.249 174.700 0.011 0.000 1.038 114 T CA 1.044 63.143 62.100 -0.001 0.000 1.144 114 T CB -0.101 68.784 68.868 0.027 0.000 0.866 114 T HN 0.583 nan 8.240 nan 0.000 0.434 115 I N 1.225 121.817 120.570 0.037 0.000 2.436 115 I HA 0.295 4.466 4.170 0.002 0.000 0.289 115 I C -0.758 175.368 176.117 0.016 0.000 1.010 115 I CA -0.546 60.763 61.300 0.014 0.000 1.098 115 I CB 2.341 40.356 38.000 0.025 0.000 1.266 115 I HN -0.059 nan 8.210 nan 0.000 0.434 116 T N 6.568 121.099 114.554 -0.040 0.000 2.786 116 T HA 0.497 4.848 4.350 0.002 0.000 0.283 116 T C -0.189 174.376 174.700 -0.226 0.000 0.992 116 T CA -0.385 61.663 62.100 -0.087 0.000 0.954 116 T CB 1.120 69.971 68.868 -0.028 0.000 0.934 116 T HN 0.169 nan 8.240 nan 0.000 0.440 117 I N 3.313 123.705 120.570 -0.297 0.000 2.306 117 I HA 0.307 4.478 4.170 0.002 0.000 0.288 117 I C 0.537 176.462 176.117 -0.319 0.000 1.036 117 I CA -0.342 60.745 61.300 -0.355 0.000 1.221 117 I CB 0.799 38.599 38.000 -0.334 0.000 1.385 117 I HN 0.564 nan 8.210 nan 0.000 0.472 118 S N 4.864 120.404 115.700 -0.268 0.000 2.592 118 S HA 0.669 5.140 4.470 0.002 0.000 0.243 118 S C 0.293 174.792 174.600 -0.168 0.000 1.160 118 S CA -0.409 57.657 58.200 -0.224 0.000 1.145 118 S CB 0.717 63.800 63.200 -0.195 0.000 0.909 118 S HN 0.773 nan 8.310 nan 0.000 0.487 119 A N 1.266 123.989 122.820 -0.163 0.000 2.593 119 A HA 0.777 5.098 4.320 0.002 0.000 0.290 119 A C -1.157 176.361 177.584 -0.109 0.000 1.126 119 A CA -0.912 51.053 52.037 -0.119 0.000 0.695 119 A CB 1.251 20.192 19.000 -0.099 0.000 1.290 119 A HN 0.279 nan 8.150 nan 0.000 0.414 120 K N 0.718 121.060 120.400 -0.098 0.000 2.098 120 K HA 0.476 4.797 4.320 0.002 0.000 0.258 120 K C -0.998 175.546 176.600 -0.093 0.000 0.973 120 K CA -0.495 55.719 56.287 -0.121 0.000 0.898 120 K CB 0.597 33.021 32.500 -0.126 0.000 1.057 120 K HN 0.624 nan 8.250 nan 0.000 0.447 121 D N 1.094 121.414 120.400 -0.133 0.000 2.723 121 D HA -0.234 4.407 4.640 0.002 0.000 0.236 121 D C -0.674 175.583 176.300 -0.071 0.000 1.138 121 D CA 0.900 54.862 54.000 -0.062 0.000 0.676 121 D CB -1.112 39.690 40.800 0.003 0.000 1.069 121 D HN 0.314 nan 8.370 nan 0.000 0.430 122 F N 1.698 121.512 119.950 -0.227 0.000 2.399 122 F HA 0.359 4.887 4.527 0.002 0.000 0.342 122 F C 0.604 176.251 175.800 -0.254 0.000 1.106 122 F CA -0.251 57.565 58.000 -0.306 0.000 1.196 122 F CB 0.997 39.848 39.000 -0.249 0.000 1.163 122 F HN -0.035 nan 8.300 nan 0.000 0.547 123 S N 4.459 119.440 115.700 -1.199 0.000 2.549 123 S HA 0.910 5.381 4.470 0.002 0.000 0.280 123 S C -1.208 172.644 174.600 -1.247 0.000 1.109 123 S CA -0.567 57.078 58.200 -0.925 0.000 0.905 123 S CB 1.476 64.548 63.200 -0.214 0.000 1.081 123 S HN 1.156 nan 8.310 nan 0.000 0.477 124 A N 1.708 124.052 122.820 -0.794 0.000 2.371 124 A HA 0.825 5.146 4.320 0.002 0.000 0.311 124 A C -0.781 176.682 177.584 -0.202 0.000 1.068 124 A CA -0.667 51.179 52.037 -0.318 0.000 0.744 124 A CB 1.817 20.906 19.000 0.148 0.000 1.239 124 A HN 0.895 nan 8.150 nan 0.000 0.435 125 Q N 1.112 120.835 119.800 -0.128 0.000 2.331 125 Q HA 0.541 4.882 4.340 0.002 0.000 0.272 125 Q C -0.749 175.234 176.000 -0.028 0.000 1.062 125 Q CA -0.307 55.432 55.803 -0.106 0.000 0.806 125 Q CB 1.689 30.340 28.738 -0.145 0.000 1.312 125 Q HN 1.111 nan 8.270 nan 0.000 0.431 126 S N 1.363 117.060 115.700 -0.005 0.000 3.711 126 S HA -0.197 4.274 4.470 0.002 0.000 0.374 126 S C -0.743 173.877 174.600 0.033 0.000 0.969 126 S CA 1.241 59.450 58.200 0.015 0.000 1.198 126 S CB -1.943 61.260 63.200 0.005 0.000 0.903 126 S HN 0.560 nan 8.310 nan 0.000 0.493 127 L N -3.628 117.629 121.223 0.058 0.000 2.568 127 L HA 0.956 5.297 4.340 0.002 0.000 0.257 127 L C -0.333 176.593 176.870 0.093 0.000 1.024 127 L CA -0.784 54.101 54.840 0.075 0.000 0.854 127 L CB 1.414 43.519 42.059 0.077 0.000 1.460 127 L HN -0.047 nan 8.230 nan 0.000 0.409 128 T N 1.687 116.295 114.554 0.091 0.000 2.823 128 T HA 0.797 5.148 4.350 0.002 0.000 0.279 128 T C -0.409 174.349 174.700 0.096 0.000 0.998 128 T CA -0.045 62.105 62.100 0.084 0.000 0.994 128 T CB 1.056 69.960 68.868 0.060 0.000 0.960 128 T HN 0.523 nan 8.240 nan 0.000 0.448 129 I N 3.456 124.081 120.570 0.092 0.000 2.418 129 I HA 0.488 4.659 4.170 0.002 0.000 0.287 129 I C 0.085 176.239 176.117 0.062 0.000 1.008 129 I CA -0.819 60.535 61.300 0.090 0.000 1.104 129 I CB 1.446 39.512 38.000 0.109 0.000 1.264 129 I HN 0.331 nan 8.210 nan 0.000 0.438 130 R N 3.893 124.427 120.500 0.058 0.000 2.670 130 R HA 0.432 4.773 4.340 0.002 0.000 0.289 130 R C -0.786 175.548 176.300 0.056 0.000 0.965 130 R CA -1.016 55.109 56.100 0.043 0.000 0.899 130 R CB 2.064 32.385 30.300 0.036 0.000 1.173 130 R HN 0.452 nan 8.270 nan 0.000 0.456 131 N N 1.595 120.333 118.700 0.064 0.000 2.437 131 N HA 0.072 4.813 4.740 0.002 0.000 0.259 131 N C -0.749 174.843 175.510 0.137 0.000 0.983 131 N CA -0.133 52.974 53.050 0.096 0.000 0.937 131 N CB 1.315 39.869 38.487 0.111 0.000 1.122 131 N HN 0.508 nan 8.380 nan 0.000 0.499 132 D N 2.211 122.694 120.400 0.137 0.000 2.325 132 D HA -0.004 4.637 4.640 0.002 0.000 0.225 132 D C 0.025 176.441 176.300 0.194 0.000 1.096 132 D CA -0.100 53.984 54.000 0.141 0.000 0.844 132 D CB -0.355 40.499 40.800 0.091 0.000 0.925 132 D HN 0.454 nan 8.370 nan 0.000 0.513 133 F N 2.269 122.285 119.950 0.110 0.000 2.593 133 F HA -0.044 4.484 4.527 0.002 0.000 0.393 133 F C 0.732 176.631 175.800 0.165 0.000 1.037 133 F CA -0.466 57.604 58.000 0.117 0.000 1.195 133 F CB 0.446 39.516 39.000 0.116 0.000 1.034 133 F HN -0.243 nan 8.300 nan 0.000 0.552 134 D N 7.195 127.258 120.400 -0.562 0.000 2.551 134 D HA -0.064 4.576 4.640 0.002 0.000 0.223 134 D C 1.112 176.892 176.300 -0.866 0.000 1.144 134 D CA 0.006 53.719 54.000 -0.479 0.000 1.025 134 D CB -0.500 40.127 40.800 -0.289 0.000 1.085 134 D HN 0.602 nan 8.370 nan 0.000 0.506 135 F N 4.219 123.569 119.950 -0.999 0.000 2.065 135 F HA -0.099 4.429 4.527 0.002 0.000 0.298 135 F C -1.067 174.360 175.800 -0.622 0.000 1.112 135 F CA 1.164 58.665 58.000 -0.832 0.000 1.212 135 F CB -0.865 37.739 39.000 -0.659 0.000 0.975 135 F HN 0.285 nan 8.300 nan 0.000 0.476 136 P HA -0.171 nan 4.420 nan 0.000 0.215 136 P C 1.527 178.594 177.300 -0.388 0.000 1.153 136 P CA 2.407 65.237 63.100 -0.450 0.000 0.853 136 P CB -0.370 31.188 31.700 -0.237 0.000 0.788 137 A N -0.447 122.166 122.820 -0.345 0.000 1.933 137 A HA -0.253 4.068 4.320 0.002 0.000 0.218 137 A C 2.279 179.693 177.584 -0.284 0.000 1.175 137 A CA 2.175 54.057 52.037 -0.258 0.000 0.628 137 A CB -1.842 17.033 19.000 -0.208 0.000 0.814 137 A HN 0.180 nan 8.150 nan 0.000 0.444 138 N N -0.562 117.899 118.700 -0.398 0.000 2.069 138 N HA -0.195 4.546 4.740 0.002 0.000 0.191 138 N C 1.871 177.197 175.510 -0.306 0.000 1.031 138 N CA 1.831 54.694 53.050 -0.311 0.000 0.852 138 N CB -0.173 38.134 38.487 -0.301 0.000 1.018 138 N HN 0.390 nan 8.380 nan 0.000 0.423 139 Q N -0.253 119.256 119.800 -0.486 0.000 2.167 139 Q HA 0.030 4.371 4.340 0.002 0.000 0.202 139 Q C 1.887 177.739 176.000 -0.247 0.000 0.970 139 Q CA 1.236 56.789 55.803 -0.416 0.000 0.855 139 Q CB -0.468 27.910 28.738 -0.599 0.000 0.911 139 Q HN 0.545 nan 8.270 nan 0.000 0.438 140 A N 0.954 123.639 122.820 -0.225 0.000 2.119 140 A HA -0.058 4.263 4.320 0.002 0.000 0.217 140 A C 0.843 178.362 177.584 -0.108 0.000 1.153 140 A CA 0.253 52.204 52.037 -0.144 0.000 0.692 140 A CB -0.100 18.824 19.000 -0.127 0.000 0.799 140 A HN 0.132 nan 8.150 nan 0.000 0.458 141 K N 1.276 121.607 120.400 -0.115 0.000 2.414 141 K HA 0.236 4.557 4.320 0.002 0.000 0.272 141 K C 0.017 176.580 176.600 -0.061 0.000 0.993 141 K CA -0.163 56.078 56.287 -0.077 0.000 0.964 141 K CB 0.410 32.870 32.500 -0.068 0.000 0.925 141 K HN 0.239 nan 8.250 nan 0.000 0.487 142 S N 2.182 117.856 115.700 -0.043 0.000 2.560 142 S HA -0.041 4.429 4.470 0.002 0.000 0.284 142 S C 0.601 175.183 174.600 -0.029 0.000 1.327 142 S CA -0.541 57.639 58.200 -0.033 0.000 1.055 142 S CB 0.550 63.736 63.200 -0.024 0.000 0.868 142 S HN 0.524 nan 8.310 nan 0.000 0.506 143 D N 1.941 122.326 120.400 -0.026 0.000 2.221 143 D HA -0.097 4.543 4.640 0.002 0.000 0.204 143 D C 1.958 178.250 176.300 -0.012 0.000 0.982 143 D CA 1.522 55.510 54.000 -0.020 0.000 0.857 143 D CB -0.304 40.487 40.800 -0.016 0.000 0.934 143 D HN 0.614 nan 8.370 nan 0.000 0.475 144 S N -0.418 115.276 115.700 -0.011 0.000 2.558 144 S HA -0.071 4.400 4.470 0.002 0.000 0.217 144 S C 0.681 175.278 174.600 -0.005 0.000 0.975 144 S CA -0.332 57.864 58.200 -0.007 0.000 0.912 144 S CB 0.152 63.348 63.200 -0.006 0.000 0.776 144 S HN -0.044 nan 8.310 nan 0.000 0.526 145 D N 3.086 123.482 120.400 -0.008 0.000 2.382 145 D HA 0.115 4.756 4.640 0.002 0.000 0.259 145 D C 1.315 177.615 176.300 0.001 0.000 1.224 145 D CA 0.438 54.434 54.000 -0.006 0.000 0.894 145 D CB 1.296 42.089 40.800 -0.012 0.000 1.127 145 D HN 0.349 nan 8.370 nan 0.000 0.487 146 S N 1.775 117.478 115.700 0.005 0.000 2.474 146 S HA -0.182 4.289 4.470 0.002 0.000 0.235 146 S C 1.712 176.323 174.600 0.019 0.000 0.997 146 S CA 0.996 59.203 58.200 0.011 0.000 0.949 146 S CB -0.247 62.959 63.200 0.011 0.000 0.766 146 S HN 0.411 nan 8.310 nan 0.000 0.517 147 S N 0.353 116.065 115.700 0.020 0.000 2.558 147 S HA 0.186 4.657 4.470 0.002 0.000 0.217 147 S C 0.529 175.154 174.600 0.043 0.000 0.975 147 S CA -0.380 57.841 58.200 0.034 0.000 0.912 147 S CB -0.473 62.746 63.200 0.031 0.000 0.776 147 S HN 0.532 nan 8.310 nan 0.000 0.526 148 K N 1.675 122.090 120.400 0.025 0.000 2.378 148 K HA 0.283 4.604 4.320 0.002 0.000 0.288 148 K C -0.778 175.849 176.600 0.045 0.000 1.057 148 K CA -0.285 56.016 56.287 0.023 0.000 0.971 148 K CB 0.187 32.682 32.500 -0.007 0.000 0.975 148 K HN 0.356 nan 8.250 nan 0.000 0.475 149 I N 5.296 125.919 120.570 0.088 0.000 2.395 149 I HA 0.033 4.204 4.170 0.002 0.000 0.289 149 I C 1.080 177.239 176.117 0.070 0.000 1.023 149 I CA -0.102 61.250 61.300 0.086 0.000 1.350 149 I CB 1.408 39.475 38.000 0.113 0.000 1.409 149 I HN 0.683 nan 8.210 nan 0.000 0.507 150 K N 2.606 123.031 120.400 0.042 0.000 2.166 150 K HA 0.027 4.348 4.320 0.002 0.000 0.201 150 K C -0.182 176.442 176.600 0.041 0.000 1.052 150 K CA 0.559 56.870 56.287 0.040 0.000 0.969 150 K CB 0.225 32.740 32.500 0.026 0.000 0.761 150 K HN 0.531 nan 8.250 nan 0.000 0.459 151 D N 1.631 122.038 120.400 0.012 0.000 2.508 151 D HA 0.000 4.641 4.640 0.002 0.000 0.224 151 D C 0.403 176.668 176.300 -0.057 0.000 1.171 151 D CA 0.334 54.324 54.000 -0.017 0.000 1.006 151 D CB 1.020 41.806 40.800 -0.024 0.000 1.073 151 D HN 0.212 nan 8.370 nan 0.000 0.513 152 T N -1.809 112.755 114.554 0.015 0.000 3.107 152 T HA -0.070 4.281 4.350 0.002 0.000 0.249 152 T C 0.895 175.604 174.700 0.014 0.000 1.096 152 T CA -0.534 61.625 62.100 0.098 0.000 1.012 152 T CB 0.036 69.189 68.868 0.476 0.000 0.977 152 T HN 0.200 nan 8.240 nan 0.000 0.527 153 Q N 1.758 121.505 119.800 -0.089 0.000 2.330 153 Q HA 0.482 4.823 4.340 0.002 0.000 0.279 153 Q C -0.618 175.310 176.000 -0.121 0.000 1.024 153 Q CA -0.172 55.555 55.803 -0.127 0.000 0.900 153 Q CB 0.530 29.133 28.738 -0.225 0.000 1.221 153 Q HN 0.355 nan 8.270 nan 0.000 0.396 154 A N 3.163 125.964 122.820 -0.031 0.000 2.768 154 A HA 0.440 4.761 4.320 0.002 0.000 0.299 154 A C -0.729 176.899 177.584 0.072 0.000 1.171 154 A CA -0.759 51.280 52.037 0.003 0.000 0.759 154 A CB 0.843 19.905 19.000 0.104 0.000 1.267 154 A HN 0.458 nan 8.150 nan 0.000 0.421 155 V N 2.115 122.071 119.914 0.070 0.000 2.555 155 V HA 0.365 4.486 4.120 0.002 0.000 0.286 155 V C 1.493 177.651 176.094 0.107 0.000 1.044 155 V CA 0.758 63.138 62.300 0.134 0.000 1.026 155 V CB 1.012 32.946 31.823 0.184 0.000 0.981 155 V HN 1.028 nan 8.190 nan 0.000 0.480 156 A N 4.899 127.788 122.820 0.114 0.000 1.861 156 A HA 0.304 4.625 4.320 0.002 0.000 0.212 156 A C 0.540 178.181 177.584 0.095 0.000 1.199 156 A CA 0.890 52.979 52.037 0.087 0.000 0.613 156 A CB 0.019 19.060 19.000 0.067 0.000 0.846 156 A HN 0.625 nan 8.150 nan 0.000 0.446 157 L N -1.553 119.739 121.223 0.115 0.000 2.410 157 L HA 0.632 4.973 4.340 0.002 0.000 0.270 157 L C -1.730 175.259 176.870 0.198 0.000 0.983 157 L CA -0.811 54.096 54.840 0.111 0.000 0.822 157 L CB 2.074 44.151 42.059 0.030 0.000 1.285 157 L HN 0.275 nan 8.230 nan 0.000 0.409 158 Y N 5.241 125.546 120.300 0.008 0.000 2.329 158 Y HA 0.660 5.211 4.550 0.001 0.000 0.328 158 Y C -1.498 174.351 175.900 -0.084 0.000 0.992 158 Y CA -1.439 56.636 58.100 -0.041 0.000 1.151 158 Y CB 1.631 40.060 38.460 -0.051 0.000 1.150 158 Y HN 0.342 nan 8.280 nan 0.000 0.450 159 V N 6.963 126.841 119.914 -0.059 0.000 2.350 159 V HA 0.337 4.458 4.120 0.002 0.000 0.276 159 V C 0.525 176.334 176.094 -0.474 0.000 1.028 159 V CA -0.247 61.929 62.300 -0.207 0.000 0.860 159 V CB 1.043 32.890 31.823 0.040 0.000 0.990 159 V HN 0.902 nan 8.190 nan 0.000 0.453 160 T N 2.053 116.197 114.554 -0.685 0.000 2.810 160 T HA 0.290 4.641 4.350 0.002 0.000 0.277 160 T C 1.106 175.625 174.700 -0.303 0.000 0.973 160 T CA -0.542 61.136 62.100 -0.704 0.000 0.949 160 T CB 0.766 69.223 68.868 -0.686 0.000 1.075 160 T HN 0.550 nan 8.240 nan 0.000 0.537 161 K N 0.177 120.457 120.400 -0.201 0.000 2.281 161 K HA -0.066 4.254 4.320 0.002 0.000 0.203 161 K C 2.340 178.871 176.600 -0.115 0.000 1.046 161 K CA 1.314 57.535 56.287 -0.110 0.000 0.938 161 K CB -0.260 32.198 32.500 -0.069 0.000 0.737 161 K HN 0.455 nan 8.250 nan 0.000 0.458 162 S N 0.321 115.932 115.700 -0.148 0.000 2.501 162 S HA 0.032 4.503 4.470 0.002 0.000 0.220 162 S C 0.922 175.437 174.600 -0.142 0.000 0.997 162 S CA 0.068 58.189 58.200 -0.131 0.000 0.919 162 S CB 0.421 63.543 63.200 -0.131 0.000 0.778 162 S HN 0.407 nan 8.310 nan 0.000 0.523 163 G N 1.398 110.098 108.800 -0.166 0.000 2.380 163 G HA2 0.461 4.422 3.960 0.002 0.000 0.262 163 G HA3 0.461 4.422 3.960 0.002 0.000 0.262 163 G C -1.050 173.765 174.900 -0.141 0.000 1.243 163 G CA -0.065 44.943 45.100 -0.154 0.000 0.865 163 G HN 0.157 nan 8.290 nan 0.000 0.513 164 D N 0.116 120.408 120.400 -0.179 0.000 2.736 164 D HA 0.381 5.022 4.640 0.002 0.000 0.223 164 D C 0.284 176.324 176.300 -0.434 0.000 1.231 164 D CA -0.657 53.190 54.000 -0.255 0.000 0.818 164 D CB 1.139 41.805 40.800 -0.223 0.000 1.587 164 D HN 0.474 nan 8.370 nan 0.000 0.463 165 R N 0.483 120.517 120.500 -0.777 0.000 3.261 165 R HA -0.070 4.271 4.340 0.002 0.000 0.257 165 R C -0.995 174.850 176.300 -0.758 0.000 1.014 165 R CA 0.836 55.956 56.100 -1.633 0.000 0.681 165 R CB -2.078 27.271 30.300 -1.586 0.000 1.155 165 R HN 0.355 nan 8.270 nan 0.000 0.424 166 A N 1.339 123.964 122.820 -0.324 0.000 2.276 166 A HA 0.543 4.864 4.320 0.002 0.000 0.316 166 A C -0.961 176.694 177.584 0.119 0.000 1.229 166 A CA -0.414 51.611 52.037 -0.020 0.000 0.851 166 A CB 0.666 19.743 19.000 0.128 0.000 1.165 166 A HN 0.322 nan 8.150 nan 0.000 0.513 167 Y N 2.680 122.812 120.300 -0.280 0.000 2.350 167 Y HA 0.669 5.219 4.550 0.001 0.000 0.338 167 Y C -1.863 173.626 175.900 -0.684 0.000 0.961 167 Y CA -2.126 55.857 58.100 -0.195 0.000 1.100 167 Y CB 1.138 39.661 38.460 0.105 0.000 1.179 167 Y HN 0.523 nan 8.280 nan 0.000 0.454 168 F N 5.667 125.539 119.950 -0.130 0.000 2.445 168 F HA 0.466 4.994 4.527 0.001 0.000 0.348 168 F C -0.162 175.472 175.800 -0.276 0.000 1.125 168 F CA -0.795 57.059 58.000 -0.243 0.000 0.983 168 F CB 1.625 40.516 39.000 -0.183 0.000 1.198 168 F HN 0.284 nan 8.300 nan 0.000 0.436 169 K N 2.283 122.520 120.400 -0.271 0.000 2.323 169 K HA 0.309 4.630 4.320 0.002 0.000 0.259 169 K C -0.579 175.982 176.600 -0.064 0.000 0.947 169 K CA -0.491 55.666 56.287 -0.216 0.000 0.819 169 K CB 1.174 33.423 32.500 -0.418 0.000 1.109 169 K HN 0.615 nan 8.250 nan 0.000 0.429 170 D N 1.833 122.239 120.400 0.009 0.000 2.699 170 D HA -0.148 4.493 4.640 0.002 0.000 0.239 170 D C -1.555 174.782 176.300 0.061 0.000 1.136 170 D CA 0.642 54.662 54.000 0.034 0.000 0.668 170 D CB -0.655 40.152 40.800 0.011 0.000 1.060 170 D HN 0.128 nan 8.370 nan 0.000 0.429 171 V N 0.541 120.522 119.914 0.112 0.000 2.628 171 V HA 0.661 4.782 4.120 0.002 0.000 0.306 171 V C 0.342 176.516 176.094 0.134 0.000 1.045 171 V CA -0.364 62.026 62.300 0.150 0.000 0.905 171 V CB 1.995 33.974 31.823 0.259 0.000 0.997 171 V HN 0.264 nan 8.190 nan 0.000 0.436 172 S N 4.926 120.687 115.700 0.103 0.000 2.449 172 S HA 0.744 5.215 4.470 0.002 0.000 0.310 172 S C -1.014 173.623 174.600 0.061 0.000 1.096 172 S CA -0.580 57.661 58.200 0.067 0.000 1.095 172 S CB 0.523 63.745 63.200 0.037 0.000 1.007 172 S HN 0.544 nan 8.310 nan 0.000 0.474 173 L N 4.893 126.139 121.223 0.038 0.000 2.313 173 L HA 0.667 5.008 4.340 0.002 0.000 0.283 173 L C -0.959 175.891 176.870 -0.033 0.000 1.013 173 L CA -0.963 53.889 54.840 0.020 0.000 0.816 173 L CB 1.867 43.941 42.059 0.025 0.000 1.236 173 L HN 0.357 nan 8.230 nan 0.000 0.419 174 V N 2.241 122.131 119.914 -0.040 0.000 2.448 174 V HA 0.944 5.065 4.120 0.002 0.000 0.295 174 V C 0.341 176.371 176.094 -0.107 0.000 1.025 174 V CA -0.233 62.002 62.300 -0.109 0.000 0.859 174 V CB 1.486 33.254 31.823 -0.090 0.000 0.988 174 V HN 0.986 nan 8.190 nan 0.000 0.431 175 G N 2.610 111.278 108.800 -0.220 0.000 2.489 175 G HA2 0.474 4.435 3.960 0.002 0.000 0.305 175 G HA3 0.474 4.435 3.960 0.002 0.000 0.305 175 G C -1.303 173.356 174.900 -0.402 0.000 1.311 175 G CA -0.211 44.786 45.100 -0.171 0.000 0.813 175 G HN 0.378 nan 8.290 nan 0.000 0.480 176 Y N -0.320 119.937 120.300 -0.070 0.000 3.052 176 Y HA 0.445 4.996 4.550 0.002 0.000 0.176 176 Y C 1.440 177.220 175.900 -0.200 0.000 0.916 176 Y CA 0.208 58.190 58.100 -0.196 0.000 1.720 176 Y CB -0.028 38.260 38.460 -0.286 0.000 1.299 176 Y HN 0.460 nan 8.280 nan 0.000 0.428 177 Q N 0.993 120.755 119.800 -0.064 0.000 2.288 177 Q HA 0.428 4.769 4.340 0.002 0.000 0.258 177 Q C -0.043 175.924 176.000 -0.056 0.000 0.957 177 Q CA 0.420 56.157 55.803 -0.110 0.000 0.919 177 Q CB 0.781 29.404 28.738 -0.190 0.000 1.185 177 Q HN 0.597 nan 8.270 nan 0.000 0.408 178 A N 3.214 125.987 122.820 -0.079 0.000 2.914 178 A HA -0.199 4.122 4.320 0.002 0.000 0.280 178 A C 0.945 178.672 177.584 0.238 0.000 1.447 178 A CA 0.980 52.957 52.037 -0.100 0.000 0.759 178 A CB -2.350 16.359 19.000 -0.484 0.000 1.034 178 A HN 0.938 nan 8.150 nan 0.000 0.529 179 T N -1.251 113.442 114.554 0.231 0.000 2.665 179 T HA 0.001 4.352 4.350 0.002 0.000 0.268 179 T C 0.836 175.664 174.700 0.213 0.000 1.035 179 T CA 1.883 64.095 62.100 0.186 0.000 1.151 179 T CB -0.101 68.844 68.868 0.128 0.000 0.862 179 T HN 1.258 nan 8.240 nan 0.000 0.438 180 L N 0.838 122.211 121.223 0.251 0.000 2.343 180 L HA 0.478 4.819 4.340 0.002 0.000 0.278 180 L C -1.666 175.215 176.870 0.017 0.000 0.996 180 L CA -1.249 53.674 54.840 0.138 0.000 0.831 180 L CB 1.265 43.347 42.059 0.038 0.000 1.232 180 L HN 0.076 nan 8.230 nan 0.000 0.413 181 Y N 6.161 126.317 120.300 -0.240 0.000 2.417 181 Y HA 0.557 5.108 4.550 0.001 0.000 0.336 181 Y C -0.732 175.076 175.900 -0.153 0.000 0.961 181 Y CA -1.597 56.076 58.100 -0.710 0.000 1.215 181 Y CB 1.192 39.317 38.460 -0.558 0.000 1.120 181 Y HN 0.409 nan 8.280 nan 0.000 0.499 182 V N 3.079 123.084 119.914 0.152 0.000 2.311 182 V HA 0.698 4.819 4.120 0.002 0.000 0.275 182 V C 0.003 176.218 176.094 0.203 0.000 1.022 182 V CA -0.436 61.985 62.300 0.201 0.000 0.830 182 V CB 0.696 32.672 31.823 0.255 0.000 1.012 182 V HN 0.652 nan 8.190 nan 0.000 0.452 183 S N 3.644 119.410 115.700 0.110 0.000 2.806 183 S HA 0.962 5.433 4.470 0.002 0.000 0.315 183 S C 0.786 175.400 174.600 0.023 0.000 1.127 183 S CA 0.718 58.969 58.200 0.084 0.000 0.918 183 S CB 1.413 64.630 63.200 0.029 0.000 1.240 183 S HN 2.462 nan 8.310 nan 0.000 0.552 184 G N 0.869 109.674 108.800 0.008 0.000 2.561 184 G HA2 -0.162 3.799 3.960 0.002 0.000 0.289 184 G HA3 -0.162 3.799 3.960 0.002 0.000 0.289 184 G C 0.656 175.557 174.900 0.001 0.000 1.169 184 G CA 0.416 45.502 45.100 -0.022 0.000 0.980 184 G HN 1.421 nan 8.290 nan 0.000 0.550 185 G N -0.018 108.767 108.800 -0.025 0.000 3.137 185 G HA2 0.553 4.514 3.960 0.002 0.000 0.163 185 G HA3 0.553 4.514 3.960 0.002 0.000 0.163 185 G C 0.087 174.997 174.900 0.016 0.000 1.602 185 G CA 0.201 45.287 45.100 -0.023 0.000 1.067 185 G HN 0.849 nan 8.290 nan 0.000 0.568 186 R N -0.145 120.336 120.500 -0.030 0.000 2.346 186 R HA 0.553 4.894 4.340 0.002 0.000 0.311 186 R C -0.448 175.892 176.300 0.067 0.000 0.983 186 R CA -0.212 55.925 56.100 0.062 0.000 0.880 186 R CB 1.757 32.128 30.300 0.118 0.000 1.100 186 R HN 0.584 nan 8.270 nan 0.000 0.453 187 S N 1.679 117.526 115.700 0.244 0.000 2.542 187 S HA 0.693 5.164 4.470 0.002 0.000 0.293 187 S C -1.196 173.629 174.600 0.375 0.000 1.089 187 S CA -0.866 57.512 58.200 0.296 0.000 0.961 187 S CB 1.528 64.897 63.200 0.282 0.000 1.062 187 S HN 0.460 nan 8.310 nan 0.000 0.483 188 F N 1.881 121.893 119.950 0.104 0.000 2.539 188 F HA 0.749 5.277 4.527 0.001 0.000 0.318 188 F C -2.253 173.502 175.800 -0.076 0.000 1.135 188 F CA -1.802 56.202 58.000 0.006 0.000 0.915 188 F CB 1.157 40.072 39.000 -0.140 0.000 1.176 188 F HN 0.626 nan 8.300 nan 0.000 0.440 189 F N 3.873 123.550 119.950 -0.455 0.000 2.449 189 F HA 0.569 5.097 4.527 0.001 0.000 0.342 189 F C 0.027 175.506 175.800 -0.534 0.000 1.127 189 F CA -0.747 57.080 58.000 -0.288 0.000 0.975 189 F CB 2.044 40.981 39.000 -0.104 0.000 1.146 189 F HN 0.422 nan 8.300 nan 0.000 0.444 190 S N 2.250 117.810 115.700 -0.232 0.000 2.557 190 S HA 0.471 4.942 4.470 0.002 0.000 0.291 190 S C -1.011 173.598 174.600 0.015 0.000 1.116 190 S CA -0.694 57.388 58.200 -0.197 0.000 0.992 190 S CB 0.652 63.717 63.200 -0.226 0.000 1.028 190 S HN 0.689 nan 8.310 nan 0.000 0.484 191 D N 1.683 122.118 120.400 0.060 0.000 2.699 191 D HA -0.130 4.511 4.640 0.002 0.000 0.239 191 D C -0.064 176.287 176.300 0.084 0.000 1.136 191 D CA 1.009 55.053 54.000 0.072 0.000 0.668 191 D CB -2.418 38.416 40.800 0.057 0.000 1.060 191 D HN 0.579 nan 8.370 nan 0.000 0.429 192 c N -0.326 118.343 118.600 0.116 0.000 2.486 192 c HA 0.802 5.372 4.570 0.002 0.000 0.348 192 c C 0.787 174.937 174.090 0.099 0.000 1.203 192 c CA -1.150 55.263 56.329 0.140 0.000 1.911 192 c CB 2.085 44.735 42.510 0.234 0.000 2.340 192 c HN 0.361 nan 8.230 nan 0.000 0.511 193 R N 0.718 121.266 120.500 0.080 0.000 2.534 193 R HA 0.807 5.148 4.340 0.002 0.000 0.301 193 R C -1.806 174.509 176.300 0.026 0.000 0.961 193 R CA -0.433 55.689 56.100 0.036 0.000 0.871 193 R CB 0.871 31.175 30.300 0.007 0.000 1.170 193 R HN 0.877 nan 8.270 nan 0.000 0.446 194 I N 3.256 123.830 120.570 0.006 0.000 2.478 194 I HA 0.246 4.417 4.170 0.002 0.000 0.287 194 I C -0.441 175.608 176.117 -0.113 0.000 1.042 194 I CA -0.675 60.624 61.300 -0.002 0.000 1.067 194 I CB 2.218 40.254 38.000 0.059 0.000 1.233 194 I HN 0.667 nan 8.210 nan 0.000 0.431 195 S N 3.989 119.517 115.700 -0.287 0.000 2.566 195 S HA 1.025 5.496 4.470 0.002 0.000 0.298 195 S C -0.335 173.708 174.600 -0.928 0.000 1.083 195 S CA -0.479 57.359 58.200 -0.603 0.000 0.978 195 S CB 2.627 65.574 63.200 -0.422 0.000 1.073 195 S HN 1.069 nan 8.310 nan 0.000 0.491 196 G N 0.210 108.223 108.800 -1.311 0.000 2.317 196 G HA2 0.467 4.428 3.960 0.002 0.000 0.293 196 G HA3 0.467 4.428 3.960 0.002 0.000 0.293 196 G C -0.142 174.401 174.900 -0.594 0.000 1.287 196 G CA 0.153 44.655 45.100 -0.996 0.000 0.850 196 G HN 1.326 nan 8.290 nan 0.000 0.515 197 T N -3.542 110.994 114.554 -0.030 0.000 3.463 197 T HA 0.464 4.815 4.350 0.002 0.000 0.203 197 T C 0.339 175.240 174.700 0.336 0.000 0.955 197 T CA 0.684 62.919 62.100 0.225 0.000 1.230 197 T CB -0.051 68.816 68.868 -0.002 0.000 1.392 197 T HN 0.965 nan 8.240 nan 0.000 0.361 198 V N 3.462 123.446 119.914 0.116 0.000 2.383 198 V HA 0.359 4.480 4.120 0.002 0.000 0.275 198 V C -0.682 175.477 176.094 0.108 0.000 1.036 198 V CA -0.286 62.092 62.300 0.129 0.000 0.889 198 V CB 0.499 32.340 31.823 0.030 0.000 0.985 198 V HN 0.744 nan 8.190 nan 0.000 0.459 199 D N 3.588 124.077 120.400 0.148 0.000 2.689 199 D HA -0.260 4.380 4.640 0.002 0.000 0.237 199 D C 0.574 176.871 176.300 -0.006 0.000 1.148 199 D CA 1.271 55.246 54.000 -0.041 0.000 0.656 199 D CB -0.972 39.643 40.800 -0.309 0.000 1.050 199 D HN 0.743 nan 8.370 nan 0.000 0.426 200 F N -1.274 118.696 119.950 0.033 0.000 2.780 200 F HA 0.258 4.786 4.527 0.001 0.000 0.299 200 F C 0.625 176.480 175.800 0.091 0.000 1.146 200 F CA -0.282 57.744 58.000 0.043 0.000 1.428 200 F CB 0.139 39.135 39.000 -0.007 0.000 1.115 200 F HN 0.013 nan 8.300 nan 0.000 0.583 201 I N 2.437 122.928 120.570 -0.132 0.000 2.439 201 I HA 0.363 4.534 4.170 0.002 0.000 0.283 201 I C -1.109 175.083 176.117 0.126 0.000 1.023 201 I CA -0.941 60.334 61.300 -0.043 0.000 1.100 201 I CB 1.408 39.223 38.000 -0.309 0.000 1.238 201 I HN 0.087 nan 8.210 nan 0.000 0.445 202 F N 4.091 124.033 119.950 -0.013 0.000 2.626 202 F HA 1.001 5.529 4.527 0.001 0.000 0.311 202 F C -0.042 175.891 175.800 0.221 0.000 1.088 202 F CA -0.840 57.170 58.000 0.016 0.000 0.949 202 F CB 1.579 40.428 39.000 -0.252 0.000 1.322 202 F HN 0.677 nan 8.300 nan 0.000 0.461 203 G N 1.595 110.638 108.800 0.404 0.000 2.343 203 G HA2 0.150 4.111 3.960 0.002 0.000 0.562 203 G HA3 0.150 4.111 3.960 0.002 0.000 0.562 203 G C -1.096 174.011 174.900 0.345 0.000 1.269 203 G CA -0.150 45.236 45.100 0.478 0.000 1.011 203 G HN 1.279 nan 8.290 nan 0.000 0.498 204 D N -0.153 120.409 120.400 0.270 0.000 2.395 204 D HA 0.308 4.949 4.640 0.002 0.000 0.213 204 D C 1.173 177.560 176.300 0.144 0.000 1.110 204 D CA 0.773 54.867 54.000 0.157 0.000 0.835 204 D CB 0.147 40.993 40.800 0.077 0.000 0.965 204 D HN 0.905 nan 8.370 nan 0.000 0.505 205 G N 0.148 109.051 108.800 0.171 0.000 2.634 205 G HA2 0.315 4.276 3.960 0.002 0.000 0.255 205 G HA3 0.315 4.276 3.960 0.002 0.000 0.255 205 G C -0.239 174.772 174.900 0.185 0.000 1.205 205 G CA -0.255 44.937 45.100 0.155 0.000 0.884 205 G HN 0.053 nan 8.290 nan 0.000 0.549 206 T N 0.791 115.452 114.554 0.179 0.000 2.747 206 T HA 0.545 4.896 4.350 0.002 0.000 0.301 206 T C 0.168 175.003 174.700 0.224 0.000 0.952 206 T CA 0.125 62.355 62.100 0.216 0.000 0.983 206 T CB 0.899 69.891 68.868 0.205 0.000 0.930 206 T HN 0.815 nan 8.240 nan 0.000 0.494 207 A N 4.029 126.997 122.820 0.246 0.000 2.332 207 A HA 0.721 5.042 4.320 0.002 0.000 0.300 207 A C -0.874 176.771 177.584 0.102 0.000 1.153 207 A CA -0.730 51.419 52.037 0.188 0.000 0.764 207 A CB 0.791 19.938 19.000 0.244 0.000 1.174 207 A HN 0.695 nan 8.150 nan 0.000 0.467 208 L N 2.780 124.043 121.223 0.066 0.000 2.307 208 L HA 0.859 5.200 4.340 0.002 0.000 0.284 208 L C -1.642 175.246 176.870 0.030 0.000 1.023 208 L CA -0.403 54.546 54.840 0.182 0.000 0.810 208 L CB 0.635 42.874 42.059 0.300 0.000 1.231 208 L HN 0.510 nan 8.230 nan 0.000 0.423 209 F N 4.533 124.659 119.950 0.294 0.000 2.477 209 F HA 0.488 5.016 4.527 0.001 0.000 0.335 209 F C 0.183 176.090 175.800 0.177 0.000 1.130 209 F CA -0.555 57.566 58.000 0.202 0.000 0.948 209 F CB 1.442 40.496 39.000 0.091 0.000 1.154 209 F HN 0.523 nan 8.300 nan 0.000 0.439 210 N N 2.518 121.372 118.700 0.258 0.000 2.296 210 N HA 0.189 4.930 4.740 0.002 0.000 0.294 210 N C -0.463 175.151 175.510 0.172 0.000 1.033 210 N CA -0.333 52.862 53.050 0.241 0.000 0.839 210 N CB 1.207 39.887 38.487 0.322 0.000 1.395 210 N HN 0.750 nan 8.380 nan 0.000 0.479 211 N N 1.785 120.588 118.700 0.173 0.000 2.727 211 N HA -0.173 4.568 4.740 0.002 0.000 0.249 211 N C -1.470 174.115 175.510 0.124 0.000 1.048 211 N CA 0.593 53.725 53.050 0.138 0.000 0.714 211 N CB -1.652 36.907 38.487 0.121 0.000 0.959 211 N HN 0.475 nan 8.380 nan 0.000 0.544 212 c N -0.375 118.311 118.600 0.143 0.000 2.399 212 c HA 0.605 5.176 4.570 0.002 0.000 0.348 212 c C 0.142 174.282 174.090 0.084 0.000 1.183 212 c CA -1.134 55.270 56.329 0.124 0.000 2.023 212 c CB 1.504 44.117 42.510 0.172 0.000 2.361 212 c HN 0.382 nan 8.230 nan 0.000 0.521 213 D N 1.777 122.212 120.400 0.057 0.000 2.317 213 D HA 0.467 5.108 4.640 0.002 0.000 0.234 213 D C -0.575 175.737 176.300 0.021 0.000 1.112 213 D CA 0.109 54.125 54.000 0.025 0.000 0.840 213 D CB 0.843 41.645 40.800 0.003 0.000 1.078 213 D HN 0.378 nan 8.370 nan 0.000 0.486 214 L N 2.414 123.655 121.223 0.029 0.000 2.262 214 L HA 0.394 4.735 4.340 0.002 0.000 0.288 214 L C -0.365 176.532 176.870 0.046 0.000 1.035 214 L CA -0.922 53.971 54.840 0.088 0.000 0.820 214 L CB 1.176 43.297 42.059 0.103 0.000 1.204 214 L HN -0.019 nan 8.230 nan 0.000 0.424 215 V N 2.255 122.126 119.914 -0.072 0.000 2.328 215 V HA 0.220 4.341 4.120 0.002 0.000 0.278 215 V C 0.390 176.232 176.094 -0.421 0.000 1.021 215 V CA -0.344 61.818 62.300 -0.231 0.000 0.838 215 V CB 1.358 33.039 31.823 -0.236 0.000 0.999 215 V HN 0.743 nan 8.190 nan 0.000 0.447 216 S N 5.987 121.424 115.700 -0.438 0.000 2.474 216 S HA 0.447 4.918 4.470 0.002 0.000 0.276 216 S C 0.265 174.557 174.600 -0.513 0.000 1.227 216 S CA -0.555 57.212 58.200 -0.721 0.000 1.050 216 S CB 0.391 62.804 63.200 -1.311 0.000 0.939 216 S HN 0.639 nan 8.310 nan 0.000 0.490 217 R N 1.419 121.753 120.500 -0.276 0.000 2.500 217 R HA 0.279 4.620 4.340 0.002 0.000 0.277 217 R C -0.550 175.851 176.300 0.167 0.000 1.026 217 R CA -0.743 55.324 56.100 -0.055 0.000 1.058 217 R CB 0.712 30.967 30.300 -0.075 0.000 1.078 217 R HN 0.632 nan 8.270 nan 0.000 0.509 218 Y N 1.982 122.322 120.300 0.067 0.000 2.442 218 Y HA 0.030 4.581 4.550 0.002 0.000 0.330 218 Y C -0.254 175.736 175.900 0.150 0.000 1.129 218 Y CA 0.064 58.225 58.100 0.102 0.000 1.365 218 Y CB 0.640 39.131 38.460 0.052 0.000 1.233 218 Y HN 0.242 nan 8.280 nan 0.000 0.529 219 R N 5.844 125.991 120.500 -0.588 0.000 2.272 219 R HA 0.370 4.711 4.340 0.002 0.000 0.323 219 R C 0.517 176.342 176.300 -0.792 0.000 1.002 219 R CA 0.204 56.036 56.100 -0.446 0.000 0.900 219 R CB 1.177 31.368 30.300 -0.182 0.000 1.151 219 R HN 0.932 nan 8.270 nan 0.000 0.507 220 A N 2.424 124.885 122.820 -0.599 0.000 2.067 220 A HA -0.156 4.165 4.320 0.002 0.000 0.219 220 A C 1.242 178.730 177.584 -0.159 0.000 1.158 220 A CA 1.487 53.348 52.037 -0.293 0.000 0.661 220 A CB -0.050 18.960 19.000 0.016 0.000 0.801 220 A HN 0.675 nan 8.150 nan 0.000 0.452 221 D N -0.897 119.414 120.400 -0.149 0.000 2.349 221 D HA 0.106 4.747 4.640 0.002 0.000 0.214 221 D C -0.060 176.198 176.300 -0.071 0.000 1.063 221 D CA 0.064 54.006 54.000 -0.098 0.000 0.847 221 D CB -0.117 40.615 40.800 -0.114 0.000 0.933 221 D HN 0.125 nan 8.370 nan 0.000 0.513 222 V N 1.268 121.124 119.914 -0.096 0.000 2.398 222 V HA 0.160 4.281 4.120 0.002 0.000 0.286 222 V C 0.524 176.582 176.094 -0.058 0.000 1.026 222 V CA -0.989 61.267 62.300 -0.073 0.000 0.868 222 V CB 1.706 33.473 31.823 -0.094 0.000 0.982 222 V HN -0.056 nan 8.190 nan 0.000 0.443 223 K N 2.207 122.585 120.400 -0.036 0.000 2.414 223 K HA 0.162 4.483 4.320 0.002 0.000 0.272 223 K C 0.584 177.173 176.600 -0.019 0.000 0.993 223 K CA 0.012 56.286 56.287 -0.022 0.000 0.964 223 K CB 0.495 32.984 32.500 -0.017 0.000 0.925 223 K HN 0.655 nan 8.250 nan 0.000 0.487 224 S N 0.753 116.450 115.700 -0.005 0.000 2.544 224 S HA 0.169 4.640 4.470 0.002 0.000 0.290 224 S C 1.144 175.737 174.600 -0.012 0.000 1.276 224 S CA 1.131 59.332 58.200 0.001 0.000 1.075 224 S CB -0.277 62.929 63.200 0.011 0.000 0.849 224 S HN 0.830 nan 8.310 nan 0.000 0.494 225 G N 4.389 113.178 108.800 -0.019 0.000 2.213 225 G HA2 -0.205 3.756 3.960 0.002 0.000 0.236 225 G HA3 -0.205 3.756 3.960 0.002 0.000 0.236 225 G C 0.027 174.893 174.900 -0.057 0.000 0.991 225 G CA -0.088 44.990 45.100 -0.036 0.000 0.629 225 G HN 0.651 nan 8.290 nan 0.000 0.517 226 N N -0.302 118.366 118.700 -0.053 0.000 2.482 226 N HA 0.605 5.346 4.740 0.002 0.000 0.279 226 N C 0.254 175.708 175.510 -0.092 0.000 1.182 226 N CA -0.390 52.621 53.050 -0.065 0.000 0.969 226 N CB 1.617 40.078 38.487 -0.043 0.000 1.201 226 N HN 0.108 nan 8.380 nan 0.000 0.523 227 V N 0.995 120.843 119.914 -0.110 0.000 2.583 227 V HA 0.087 4.208 4.120 0.002 0.000 0.287 227 V C 1.175 177.108 176.094 -0.269 0.000 1.051 227 V CA 0.185 62.380 62.300 -0.176 0.000 1.010 227 V CB 1.225 32.959 31.823 -0.149 0.000 0.988 227 V HN 0.700 nan 8.190 nan 0.000 0.478 228 S N 2.436 117.883 115.700 -0.422 0.000 2.439 228 S HA 0.363 4.834 4.470 0.002 0.000 0.224 228 S C 0.646 174.760 174.600 -0.810 0.000 1.029 228 S CA 0.791 58.681 58.200 -0.516 0.000 0.946 228 S CB 0.389 63.348 63.200 -0.401 0.000 0.797 228 S HN 1.113 nan 8.310 nan 0.000 0.504 229 G N -0.560 107.444 108.800 -1.326 0.000 2.340 229 G HA2 0.536 4.497 3.960 0.002 0.000 0.299 229 G HA3 0.536 4.497 3.960 0.002 0.000 0.299 229 G C -2.414 171.798 174.900 -1.147 0.000 1.291 229 G CA -0.800 43.630 45.100 -1.117 0.000 0.841 229 G HN 0.153 nan 8.290 nan 0.000 0.500 230 Y N -0.551 119.773 120.300 0.040 0.000 2.396 230 Y HA 0.464 5.015 4.550 0.002 0.000 0.332 230 Y C 0.793 176.684 175.900 -0.015 0.000 1.034 230 Y CA -0.879 57.240 58.100 0.032 0.000 1.057 230 Y CB 1.933 40.391 38.460 -0.003 0.000 1.220 230 Y HN 0.366 nan 8.280 nan 0.000 0.440 231 L N 1.357 122.564 121.223 -0.027 0.000 2.046 231 L HA -0.050 4.291 4.340 0.002 0.000 0.208 231 L C 1.162 177.689 176.870 -0.572 0.000 1.077 231 L CA 1.767 56.281 54.840 -0.543 0.000 0.747 231 L CB -0.469 41.389 42.059 -0.334 0.000 0.896 231 L HN 0.821 nan 8.230 nan 0.000 0.432 232 T N -3.432 111.006 114.554 -0.193 0.000 2.893 232 T HA 0.788 5.139 4.350 0.002 0.000 0.291 232 T C -0.552 174.171 174.700 0.038 0.000 1.028 232 T CA -0.345 61.697 62.100 -0.098 0.000 0.995 232 T CB 2.283 71.120 68.868 -0.052 0.000 1.051 232 T HN 0.077 nan 8.240 nan 0.000 0.470 233 A N 3.470 126.358 122.820 0.114 0.000 3.082 233 A HA 0.646 4.967 4.320 0.002 0.000 0.328 233 A C -2.935 174.867 177.584 0.363 0.000 1.089 233 A CA -1.502 50.656 52.037 0.201 0.000 0.802 233 A CB 0.522 19.544 19.000 0.037 0.000 1.138 233 A HN 0.678 nan 8.150 nan 0.000 0.474 234 P HA 0.192 nan 4.420 nan 0.000 0.275 234 P C 0.400 177.875 177.300 0.292 0.000 1.227 234 P CA 0.046 63.344 63.100 0.330 0.000 0.781 234 P CB 1.508 33.387 31.700 0.299 0.000 0.906 235 S N -0.682 115.152 115.700 0.223 0.000 2.754 235 S HA 0.114 4.585 4.470 0.002 0.000 0.247 235 S C 0.213 174.766 174.600 -0.078 0.000 1.031 235 S CA -0.408 57.771 58.200 -0.036 0.000 1.014 235 S CB -1.091 61.989 63.200 -0.201 0.000 0.918 235 S HN 0.361 nan 8.310 nan 0.000 0.519 236 T N 4.041 118.602 114.554 0.012 0.000 2.822 236 T HA 0.001 4.352 4.350 0.002 0.000 0.288 236 T C 0.298 174.969 174.700 -0.050 0.000 0.991 236 T CA 0.032 62.144 62.100 0.019 0.000 1.176 236 T CB -0.096 68.816 68.868 0.073 0.000 0.951 236 T HN 0.539 nan 8.240 nan 0.000 0.526 237 N N 1.963 120.639 118.700 -0.041 0.000 2.407 237 N HA -0.054 4.686 4.740 0.002 0.000 0.250 237 N C 1.266 176.753 175.510 -0.039 0.000 1.236 237 N CA -0.459 52.560 53.050 -0.052 0.000 0.879 237 N CB 0.408 38.877 38.487 -0.030 0.000 1.088 237 N HN 0.540 nan 8.380 nan 0.000 0.450 238 I N 3.718 124.261 120.570 -0.045 0.000 2.315 238 I HA -0.247 3.924 4.170 0.002 0.000 0.251 238 I C 1.464 177.564 176.117 -0.028 0.000 1.125 238 I CA 1.428 62.708 61.300 -0.033 0.000 1.392 238 I CB -0.311 37.674 38.000 -0.025 0.000 1.065 238 I HN 0.576 nan 8.210 nan 0.000 0.424 239 N N 0.306 118.991 118.700 -0.025 0.000 2.412 239 N HA -0.063 4.678 4.740 0.002 0.000 0.184 239 N C 0.618 176.108 175.510 -0.034 0.000 1.101 239 N CA 0.158 53.192 53.050 -0.027 0.000 0.881 239 N CB -0.038 38.438 38.487 -0.019 0.000 0.969 239 N HN 0.567 nan 8.380 nan 0.000 0.459 240 Q N 1.232 121.016 119.800 -0.026 0.000 2.279 240 Q HA 0.069 4.409 4.340 0.002 0.000 0.256 240 Q C 0.890 176.854 176.000 -0.061 0.000 0.937 240 Q CA -0.354 55.437 55.803 -0.020 0.000 0.933 240 Q CB 1.320 30.067 28.738 0.016 0.000 1.189 240 Q HN -0.228 nan 8.270 nan 0.000 0.417 241 K N 3.352 123.672 120.400 -0.134 0.000 2.057 241 K HA -0.063 4.258 4.320 0.002 0.000 0.206 241 K C -0.721 175.567 176.600 -0.519 0.000 1.050 241 K CA 1.620 57.673 56.287 -0.390 0.000 0.935 241 K CB 0.203 32.368 32.500 -0.558 0.000 0.715 241 K HN 0.565 nan 8.250 nan 0.000 0.439 242 Y N -1.309 119.036 120.300 0.075 0.000 2.409 242 Y HA 0.528 5.079 4.550 0.002 0.000 0.343 242 Y C 0.916 176.906 175.900 0.150 0.000 0.973 242 Y CA -0.635 57.547 58.100 0.136 0.000 1.064 242 Y CB 2.240 40.776 38.460 0.126 0.000 1.207 242 Y HN 0.013 nan 8.280 nan 0.000 0.452 243 G N 1.821 110.828 108.800 0.345 0.000 3.157 243 G HA2 0.388 4.349 3.960 0.002 0.000 0.206 243 G HA3 0.388 4.349 3.960 0.002 0.000 0.206 243 G C -0.751 174.329 174.900 0.301 0.000 1.903 243 G CA -0.738 44.526 45.100 0.274 0.000 0.771 243 G HN 0.436 nan 8.290 nan 0.000 0.750 244 L N 1.591 122.981 121.223 0.278 0.000 2.260 244 L HA 0.526 4.867 4.340 0.002 0.000 0.289 244 L C -0.922 176.081 176.870 0.223 0.000 1.057 244 L CA -0.573 54.439 54.840 0.286 0.000 0.811 244 L CB 1.576 43.755 42.059 0.199 0.000 1.184 244 L HN -0.045 nan 8.230 nan 0.000 0.429 245 V N 5.287 125.378 119.914 0.294 0.000 2.407 245 V HA 0.436 4.557 4.120 0.002 0.000 0.291 245 V C -0.160 176.086 176.094 0.253 0.000 1.018 245 V CA -0.336 62.093 62.300 0.215 0.000 0.842 245 V CB 2.004 33.994 31.823 0.278 0.000 0.996 245 V HN 0.485 nan 8.190 nan 0.000 0.426 246 I N 4.812 125.409 120.570 0.044 0.000 2.355 246 I HA 0.583 4.754 4.170 0.002 0.000 0.288 246 I C 0.318 176.535 176.117 0.167 0.000 0.999 246 I CA 0.086 61.437 61.300 0.085 0.000 1.163 246 I CB 2.152 40.011 38.000 -0.235 0.000 1.316 246 I HN 0.771 nan 8.210 nan 0.000 0.454 247 T N 0.922 115.618 114.554 0.237 0.000 2.876 247 T HA 0.466 4.817 4.350 0.002 0.000 0.289 247 T C 0.031 174.868 174.700 0.227 0.000 1.014 247 T CA -0.879 61.361 62.100 0.233 0.000 0.986 247 T CB 1.042 70.045 68.868 0.224 0.000 1.021 247 T HN 0.663 nan 8.240 nan 0.000 0.458 248 N N 0.702 119.537 118.700 0.224 0.000 2.727 248 N HA -0.161 4.580 4.740 0.002 0.000 0.249 248 N C -0.287 175.334 175.510 0.185 0.000 1.048 248 N CA 0.780 53.954 53.050 0.207 0.000 0.714 248 N CB -1.062 37.534 38.487 0.182 0.000 0.959 248 N HN 0.623 nan 8.380 nan 0.000 0.544 249 S N -0.445 115.361 115.700 0.176 0.000 2.798 249 S HA 0.672 5.143 4.470 0.002 0.000 0.312 249 S C 0.090 174.731 174.600 0.069 0.000 1.122 249 S CA -0.838 57.443 58.200 0.135 0.000 0.949 249 S CB 1.835 65.126 63.200 0.153 0.000 1.235 249 S HN 0.205 nan 8.310 nan 0.000 0.552 250 R N 0.659 121.181 120.500 0.037 0.000 2.502 250 R HA 0.545 4.886 4.340 0.002 0.000 0.300 250 R C -1.718 174.564 176.300 -0.029 0.000 0.984 250 R CA -0.440 55.643 56.100 -0.027 0.000 0.882 250 R CB 1.707 31.999 30.300 -0.013 0.000 1.180 250 R HN 0.287 nan 8.270 nan 0.000 0.444 251 V N 6.017 125.885 119.914 -0.076 0.000 2.318 251 V HA 0.390 4.511 4.120 0.002 0.000 0.271 251 V C 0.131 176.243 176.094 0.029 0.000 1.030 251 V CA -0.382 61.886 62.300 -0.052 0.000 0.844 251 V CB 0.504 32.212 31.823 -0.192 0.000 1.015 251 V HN 0.619 nan 8.190 nan 0.000 0.460 252 I N 3.013 123.585 120.570 0.003 0.000 2.785 252 I HA 0.781 4.951 4.170 0.002 0.000 0.302 252 I C -0.057 175.811 176.117 -0.414 0.000 1.069 252 I CA -1.347 59.887 61.300 -0.110 0.000 1.045 252 I CB 2.195 40.130 38.000 -0.108 0.000 1.236 252 I HN 0.596 nan 8.210 nan 0.000 0.429 253 R N 2.477 122.618 120.500 -0.599 0.000 2.441 253 R HA 0.270 4.611 4.340 0.002 0.000 0.284 253 R C 0.512 176.610 176.300 -0.337 0.000 1.070 253 R CA -0.530 55.171 56.100 -0.665 0.000 1.047 253 R CB 1.437 31.396 30.300 -0.569 0.000 1.016 253 R HN 0.878 nan 8.270 nan 0.000 0.477 254 E N 1.496 121.526 120.200 -0.283 0.000 2.110 254 E HA -0.134 4.217 4.350 0.002 0.000 0.193 254 E C -0.299 176.224 176.600 -0.128 0.000 0.988 254 E CA 1.265 57.558 56.400 -0.178 0.000 0.804 254 E CB 0.292 29.911 29.700 -0.135 0.000 0.745 254 E HN 0.748 nan 8.360 nan 0.000 0.458 255 S N -1.408 114.220 115.700 -0.120 0.000 2.615 255 S HA 0.171 4.642 4.470 0.002 0.000 0.269 255 S C -0.285 174.257 174.600 -0.096 0.000 1.161 255 S CA -0.732 57.406 58.200 -0.105 0.000 0.817 255 S CB 1.157 64.287 63.200 -0.117 0.000 1.131 255 S HN -0.039 nan 8.310 nan 0.000 0.467 256 D N 1.327 121.674 120.400 -0.088 0.000 2.350 256 D HA 0.060 4.701 4.640 0.002 0.000 0.216 256 D C 1.394 177.663 176.300 -0.050 0.000 0.968 256 D CA 0.958 54.920 54.000 -0.064 0.000 0.894 256 D CB -0.214 40.552 40.800 -0.056 0.000 0.909 256 D HN 0.471 nan 8.370 nan 0.000 0.520 257 S N -0.342 115.303 115.700 -0.092 0.000 2.489 257 S HA 0.009 4.480 4.470 0.002 0.000 0.228 257 S C 0.986 175.675 174.600 0.149 0.000 0.995 257 S CA -0.084 58.064 58.200 -0.086 0.000 0.934 257 S CB 0.533 63.457 63.200 -0.461 0.000 0.771 257 S HN 0.032 nan 8.310 nan 0.000 0.522 258 V N 4.839 124.843 119.914 0.151 0.000 2.425 258 V HA 0.128 4.249 4.120 0.002 0.000 0.276 258 V C -2.210 173.975 176.094 0.152 0.000 1.017 258 V CA -1.533 60.892 62.300 0.208 0.000 1.062 258 V CB -0.118 31.747 31.823 0.069 0.000 0.997 258 V HN 0.162 nan 8.190 nan 0.000 0.476 259 P HA 0.232 nan 4.420 nan 0.000 0.272 259 P C -0.162 177.226 177.300 0.148 0.000 1.230 259 P CA -0.204 62.976 63.100 0.132 0.000 0.788 259 P CB 0.538 32.306 31.700 0.113 0.000 0.949 260 A N 2.258 125.142 122.820 0.107 0.000 2.531 260 A HA 0.060 4.381 4.320 0.002 0.000 0.236 260 A C 0.424 178.079 177.584 0.118 0.000 1.062 260 A CA 0.071 52.172 52.037 0.106 0.000 0.760 260 A CB -0.804 18.234 19.000 0.063 0.000 0.995 260 A HN 0.663 nan 8.150 nan 0.000 0.501 261 K N 0.321 120.804 120.400 0.138 0.000 3.096 261 K HA -0.182 4.139 4.320 0.002 0.000 0.266 261 K C 0.779 177.540 176.600 0.270 0.000 1.043 261 K CA 0.875 57.283 56.287 0.201 0.000 0.758 261 K CB -1.973 30.596 32.500 0.115 0.000 1.260 261 K HN 1.005 nan 8.250 nan 0.000 0.481 262 S N -1.678 114.197 115.700 0.292 0.000 2.526 262 S HA 0.118 4.589 4.470 0.002 0.000 0.220 262 S C 0.092 174.772 174.600 0.132 0.000 1.017 262 S CA -0.296 58.030 58.200 0.210 0.000 0.930 262 S CB 0.220 63.537 63.200 0.195 0.000 0.856 262 S HN 0.320 nan 8.310 nan 0.000 0.497 263 Y N 1.382 121.722 120.300 0.067 0.000 2.425 263 Y HA 0.682 5.234 4.550 0.002 0.000 0.344 263 Y C 0.651 176.076 175.900 -0.790 0.000 0.969 263 Y CA -0.748 57.224 58.100 -0.213 0.000 1.052 263 Y CB 1.792 40.188 38.460 -0.106 0.000 1.215 263 Y HN 0.226 nan 8.280 nan 0.000 0.451 264 G N 2.810 111.244 108.800 -0.610 0.000 2.400 264 G HA2 0.373 4.334 3.960 0.002 0.000 0.301 264 G HA3 0.373 4.334 3.960 0.002 0.000 0.301 264 G C 0.503 175.151 174.900 -0.419 0.000 1.154 264 G CA -0.543 44.134 45.100 -0.705 0.000 0.852 264 G HN 0.843 nan 8.290 nan 0.000 0.511 265 L N 1.019 121.842 121.223 -0.667 0.000 2.201 265 L HA 0.209 4.550 4.340 0.002 0.000 0.212 265 L C 1.491 178.188 176.870 -0.287 0.000 1.105 265 L CA 1.260 55.667 54.840 -0.721 0.000 0.775 265 L CB -0.337 40.770 42.059 -1.587 0.000 0.913 265 L HN 0.696 nan 8.230 nan 0.000 0.440 266 G N -0.349 108.390 108.800 -0.102 0.000 2.519 266 G HA2 0.505 4.466 3.960 0.002 0.000 0.292 266 G HA3 0.505 4.466 3.960 0.002 0.000 0.292 266 G C -1.664 173.298 174.900 0.103 0.000 1.507 266 G CA -0.851 44.262 45.100 0.022 0.000 0.806 266 G HN 0.110 nan 8.290 nan 0.000 0.523 267 R N -0.017 120.579 120.500 0.159 0.000 2.740 267 R HA 0.751 5.092 4.340 0.002 0.000 0.273 267 R C -3.134 173.461 176.300 0.491 0.000 0.998 267 R CA -1.985 54.313 56.100 0.330 0.000 0.900 267 R CB 2.691 32.990 30.300 -0.001 0.000 1.223 267 R HN 0.315 nan 8.270 nan 0.000 0.466 268 P HA 0.062 nan 4.420 nan 0.000 0.286 268 P C -1.344 176.203 177.300 0.411 0.000 1.321 268 P CA -0.231 63.133 63.100 0.439 0.000 0.790 268 P CB 0.216 32.103 31.700 0.312 0.000 0.897 269 W N 6.233 127.597 121.300 0.106 0.000 2.358 269 W HA 0.186 4.846 4.660 0.001 0.000 0.307 269 W C -0.480 175.970 176.519 -0.115 0.000 1.203 269 W CA -0.194 57.173 57.345 0.037 0.000 1.279 269 W CB -0.078 29.409 29.460 0.043 0.000 1.264 269 W HN 0.450 nan 8.180 nan 0.000 0.474 270 H N 7.838 126.669 119.070 -0.398 0.000 2.700 270 H HA 0.227 4.783 4.556 0.002 0.000 0.269 270 H C -2.033 172.927 175.328 -0.613 0.000 1.222 270 H CA -1.682 53.983 56.048 -0.638 0.000 1.254 270 H CB 0.641 29.780 29.762 -1.039 0.000 1.413 270 H HN 0.051 nan 8.280 nan 0.000 0.507 271 P HA -0.033 nan 4.420 nan 0.000 0.268 271 P C 0.091 177.246 177.300 -0.242 0.000 1.205 271 P CA -0.071 62.553 63.100 -0.794 0.000 0.771 271 P CB 0.606 31.665 31.700 -1.069 0.000 0.858 272 T N 3.142 117.674 114.554 -0.037 0.000 2.831 272 T HA 0.204 4.555 4.350 0.002 0.000 0.291 272 T C 0.193 174.826 174.700 -0.110 0.000 0.981 272 T CA 0.654 62.754 62.100 0.000 0.000 1.174 272 T CB -0.618 68.291 68.868 0.069 0.000 0.929 272 T HN 0.351 nan 8.240 nan 0.000 0.532 273 T N 2.933 117.359 114.554 -0.214 0.000 2.912 273 T HA 0.345 4.696 4.350 0.002 0.000 0.299 273 T C -0.026 174.274 174.700 -0.667 0.000 1.052 273 T CA -0.729 61.088 62.100 -0.471 0.000 0.996 273 T CB 1.674 70.149 68.868 -0.654 0.000 1.070 273 T HN 0.432 nan 8.240 nan 0.000 0.465 274 T N 3.595 117.798 114.554 -0.586 0.000 2.737 274 T HA 0.528 4.879 4.350 0.002 0.000 0.296 274 T C -0.632 173.687 174.700 -0.635 0.000 0.922 274 T CA 0.028 61.863 62.100 -0.442 0.000 1.079 274 T CB -0.347 68.389 68.868 -0.220 0.000 0.892 274 T HN 0.281 nan 8.240 nan 0.000 0.514 275 F N 0.664 120.503 119.950 -0.184 0.000 2.613 275 F HA 0.355 4.883 4.527 0.001 0.000 0.342 275 F C 1.914 177.702 175.800 -0.020 0.000 1.066 275 F CA -1.141 56.789 58.000 -0.117 0.000 1.002 275 F CB 0.979 39.881 39.000 -0.164 0.000 1.319 275 F HN 0.526 nan 8.300 nan 0.000 0.495 276 S N -0.689 115.151 115.700 0.234 0.000 2.419 276 S HA -0.184 4.287 4.470 0.002 0.000 0.233 276 S C 0.861 175.554 174.600 0.155 0.000 1.016 276 S CA 1.484 59.770 58.200 0.144 0.000 0.974 276 S CB -0.595 62.672 63.200 0.112 0.000 0.786 276 S HN 0.732 nan 8.310 nan 0.000 0.492 277 D N 0.605 121.141 120.400 0.227 0.000 2.427 277 D HA 0.443 5.084 4.640 0.002 0.000 0.224 277 D C 0.852 177.339 176.300 0.311 0.000 1.157 277 D CA 0.316 54.445 54.000 0.215 0.000 0.828 277 D CB -0.092 40.806 40.800 0.163 0.000 0.974 277 D HN 0.624 nan 8.370 nan 0.000 0.498 278 G N 0.244 109.234 108.800 0.317 0.000 2.353 278 G HA2 -0.034 3.927 3.960 0.002 0.000 0.615 278 G HA3 -0.034 3.927 3.960 0.002 0.000 0.615 278 G C -1.525 173.547 174.900 0.287 0.000 1.280 278 G CA -1.047 44.238 45.100 0.308 0.000 1.000 278 G HN 0.364 nan 8.290 nan 0.000 0.516 279 R N 0.432 121.076 120.500 0.240 0.000 2.310 279 R HA 0.728 5.069 4.340 0.002 0.000 0.324 279 R C -0.451 175.983 176.300 0.224 0.000 0.955 279 R CA -0.763 55.386 56.100 0.081 0.000 0.830 279 R CB 0.590 30.912 30.300 0.036 0.000 1.154 279 R HN 1.132 nan 8.270 nan 0.000 0.458 280 Y N 0.421 120.838 120.300 0.195 0.000 2.750 280 Y HA 0.556 5.107 4.550 0.002 0.000 0.335 280 Y C -1.242 174.795 175.900 0.228 0.000 1.252 280 Y CA -1.476 56.732 58.100 0.179 0.000 1.064 280 Y CB 0.445 38.995 38.460 0.151 0.000 1.321 280 Y HN 0.515 nan 8.280 nan 0.000 0.451 281 A N 1.740 124.809 122.820 0.414 0.000 2.545 281 A HA 0.149 4.470 4.320 0.002 0.000 0.253 281 A C -0.128 177.657 177.584 0.335 0.000 1.074 281 A CA 0.405 52.625 52.037 0.305 0.000 0.760 281 A CB -0.483 18.754 19.000 0.395 0.000 1.005 281 A HN 0.621 nan 8.150 nan 0.000 0.506 282 D N 3.919 124.426 120.400 0.178 0.000 2.389 282 D HA 0.128 4.768 4.640 0.002 0.000 0.263 282 D C -1.448 174.964 176.300 0.186 0.000 1.255 282 D CA -1.586 52.552 54.000 0.230 0.000 0.914 282 D CB 0.919 41.765 40.800 0.077 0.000 1.116 282 D HN 0.204 nan 8.370 nan 0.000 0.502 283 P HA -0.068 nan 4.420 nan 0.000 0.220 283 P C 0.553 177.940 177.300 0.145 0.000 1.148 283 P CA 0.767 63.987 63.100 0.200 0.000 0.803 283 P CB 0.310 32.072 31.700 0.103 0.000 0.782 284 N N -0.712 118.019 118.700 0.051 0.000 2.336 284 N HA 0.087 4.828 4.740 0.002 0.000 0.189 284 N C 0.509 175.958 175.510 -0.102 0.000 1.113 284 N CA 0.122 53.169 53.050 -0.005 0.000 0.858 284 N CB -0.036 38.456 38.487 0.008 0.000 0.970 284 N HN 0.022 nan 8.380 nan 0.000 0.471 285 A N 1.318 123.998 122.820 -0.233 0.000 2.990 285 A HA 0.302 4.623 4.320 0.002 0.000 0.282 285 A C 0.222 177.383 177.584 -0.705 0.000 1.688 285 A CA -0.235 51.542 52.037 -0.433 0.000 1.391 285 A CB -1.094 17.589 19.000 -0.529 0.000 1.112 285 A HN 0.151 nan 8.150 nan 0.000 0.588 286 I N 2.635 122.997 120.570 -0.346 0.000 2.313 286 I HA 0.235 4.406 4.170 0.002 0.000 0.286 286 I C 1.205 177.214 176.117 -0.179 0.000 1.091 286 I CA -0.292 60.856 61.300 -0.253 0.000 1.216 286 I CB 1.008 38.952 38.000 -0.094 0.000 1.434 286 I HN 0.560 nan 8.210 nan 0.000 0.487 287 G N 4.529 113.223 108.800 -0.177 0.000 2.544 287 G HA2 0.141 4.102 3.960 0.002 0.000 0.242 287 G HA3 0.141 4.102 3.960 0.002 0.000 0.242 287 G C -0.556 174.383 174.900 0.064 0.000 1.247 287 G CA -0.223 44.878 45.100 0.002 0.000 0.840 287 G HN 0.613 nan 8.290 nan 0.000 0.578 288 Q N -0.022 119.883 119.800 0.175 0.000 2.331 288 Q HA 0.501 4.842 4.340 0.002 0.000 0.267 288 Q C -1.165 175.015 176.000 0.301 0.000 1.006 288 Q CA -0.490 55.458 55.803 0.242 0.000 0.818 288 Q CB 1.501 30.383 28.738 0.240 0.000 1.276 288 Q HN 0.424 nan 8.270 nan 0.000 0.450 289 T N 2.943 117.697 114.554 0.334 0.000 2.881 289 T HA 0.465 4.816 4.350 0.002 0.000 0.291 289 T C -1.159 173.658 174.700 0.195 0.000 0.990 289 T CA -0.422 61.792 62.100 0.188 0.000 0.976 289 T CB 1.363 70.326 68.868 0.157 0.000 0.970 289 T HN 0.370 nan 8.240 nan 0.000 0.438 290 V N 4.102 124.048 119.914 0.053 0.000 2.531 290 V HA 0.560 4.681 4.120 0.002 0.000 0.301 290 V C -1.043 174.989 176.094 -0.103 0.000 1.034 290 V CA -0.923 61.411 62.300 0.056 0.000 0.865 290 V CB 1.339 33.046 31.823 -0.192 0.000 0.995 290 V HN 0.817 nan 8.190 nan 0.000 0.424 291 F N 5.305 125.368 119.950 0.188 0.000 2.415 291 F HA 0.743 5.271 4.527 0.001 0.000 0.348 291 F C -0.222 175.672 175.800 0.157 0.000 1.119 291 F CA -0.563 57.519 58.000 0.137 0.000 1.069 291 F CB 1.573 40.622 39.000 0.082 0.000 1.124 291 F HN 0.219 nan 8.300 nan 0.000 0.472 292 L N 2.890 124.305 121.223 0.320 0.000 2.385 292 L HA 0.415 4.756 4.340 0.002 0.000 0.273 292 L C -0.152 176.909 176.870 0.318 0.000 0.990 292 L CA -0.898 54.148 54.840 0.343 0.000 0.821 292 L CB 1.715 43.953 42.059 0.298 0.000 1.279 292 L HN 0.600 nan 8.230 nan 0.000 0.412 293 N N 0.123 119.010 118.700 0.310 0.000 2.714 293 N HA -0.184 4.557 4.740 0.002 0.000 0.252 293 N C -0.769 174.947 175.510 0.344 0.000 1.014 293 N CA 0.986 54.215 53.050 0.298 0.000 0.735 293 N CB -0.836 37.806 38.487 0.259 0.000 0.924 293 N HN 0.682 nan 8.380 nan 0.000 0.540 294 T N -0.169 114.530 114.554 0.242 0.000 2.829 294 T HA 0.497 4.848 4.350 0.002 0.000 0.280 294 T C 0.324 174.824 174.700 -0.333 0.000 0.999 294 T CA -0.726 61.416 62.100 0.070 0.000 0.983 294 T CB 1.334 70.305 68.868 0.171 0.000 0.968 294 T HN 0.269 nan 8.240 nan 0.000 0.446 295 S N 3.570 118.896 115.700 -0.623 0.000 2.584 295 S HA 0.715 5.186 4.470 0.002 0.000 0.273 295 S C -0.333 173.983 174.600 -0.472 0.000 1.311 295 S CA -0.800 56.817 58.200 -0.971 0.000 1.034 295 S CB 0.324 62.998 63.200 -0.876 0.000 0.939 295 S HN 0.657 nan 8.310 nan 0.000 0.513 296 M N 2.377 121.728 119.600 -0.414 0.000 2.271 296 M HA 0.346 4.827 4.480 0.002 0.000 0.285 296 M C -1.023 175.154 176.300 -0.206 0.000 1.059 296 M CA -0.641 54.471 55.300 -0.314 0.000 0.940 296 M CB 2.147 34.505 32.600 -0.402 0.000 1.636 296 M HN 0.703 nan 8.290 nan 0.000 0.460 297 D N 1.392 121.745 120.400 -0.078 0.000 2.398 297 D HA 0.112 4.753 4.640 0.002 0.000 0.247 297 D C 0.746 177.043 176.300 -0.005 0.000 1.227 297 D CA 0.221 54.236 54.000 0.026 0.000 0.980 297 D CB 0.877 41.761 40.800 0.141 0.000 1.106 297 D HN 0.705 nan 8.370 nan 0.000 0.493 298 N N 0.578 119.302 118.700 0.040 0.000 2.515 298 N HA -0.167 4.574 4.740 0.002 0.000 0.191 298 N C 1.271 176.806 175.510 0.042 0.000 1.182 298 N CA 0.626 53.676 53.050 0.000 0.000 0.879 298 N CB -0.542 37.952 38.487 0.012 0.000 0.984 298 N HN 0.473 nan 8.380 nan 0.000 0.453 299 H N -0.509 118.537 119.070 -0.039 0.000 2.491 299 H HA 0.063 4.619 4.556 0.001 0.000 0.290 299 H C 0.167 175.504 175.328 0.015 0.000 1.050 299 H CA -0.019 56.040 56.048 0.018 0.000 1.309 299 H CB -0.125 29.643 29.762 0.009 0.000 1.392 299 H HN 0.082 nan 8.280 nan 0.000 0.554 300 I N 3.026 123.267 120.570 -0.548 0.000 2.471 300 I HA -0.091 4.080 4.170 0.002 0.000 0.286 300 I C 0.942 176.884 176.117 -0.292 0.000 1.079 300 I CA -0.315 60.654 61.300 -0.551 0.000 1.398 300 I CB 0.228 37.827 38.000 -0.668 0.000 1.403 300 I HN 0.281 nan 8.210 nan 0.000 0.530 301 Y N 4.157 124.339 120.300 -0.196 0.000 2.481 301 Y HA 0.608 5.159 4.550 0.002 0.000 0.258 301 Y C 0.928 176.739 175.900 -0.149 0.000 1.103 301 Y CA -0.016 58.004 58.100 -0.133 0.000 1.287 301 Y CB -0.077 38.339 38.460 -0.074 0.000 1.108 301 Y HN 0.663 nan 8.280 nan 0.000 0.529 302 G N -0.563 107.970 108.800 -0.444 0.000 2.250 302 G HA2 -0.061 3.900 3.960 0.002 0.000 0.252 302 G HA3 -0.061 3.900 3.960 0.002 0.000 0.252 302 G C -1.498 173.090 174.900 -0.519 0.000 1.325 302 G CA -0.903 43.964 45.100 -0.388 0.000 1.091 302 G HN 0.214 nan 8.290 nan 0.000 0.476 303 W N 0.427 121.734 121.300 0.012 0.000 2.390 303 W HA 0.731 5.392 4.660 0.001 0.000 0.362 303 W C 0.113 176.781 176.519 0.248 0.000 1.206 303 W CA 0.054 57.431 57.345 0.053 0.000 1.355 303 W CB 1.153 30.697 29.460 0.139 0.000 1.278 303 W HN 0.593 nan 8.180 nan 0.000 0.653 304 D N -0.466 120.264 120.400 0.550 0.000 2.579 304 D HA 0.250 4.890 4.640 0.002 0.000 0.257 304 D C -0.963 175.581 176.300 0.407 0.000 1.176 304 D CA -0.702 53.580 54.000 0.469 0.000 0.914 304 D CB 1.908 43.031 40.800 0.538 0.000 1.431 304 D HN 0.379 nan 8.370 nan 0.000 0.454 305 K N -0.039 120.556 120.400 0.325 0.000 2.148 305 K HA 0.701 5.022 4.320 0.002 0.000 0.239 305 K C -0.471 176.369 176.600 0.399 0.000 1.018 305 K CA -0.745 55.759 56.287 0.361 0.000 0.923 305 K CB 1.928 34.613 32.500 0.309 0.000 1.117 305 K HN 0.410 nan 8.250 nan 0.000 0.477 306 M N 1.310 121.202 119.600 0.487 0.000 2.421 306 M HA 0.185 4.666 4.480 0.002 0.000 0.287 306 M C -1.477 174.945 176.300 0.202 0.000 1.183 306 M CA -0.416 55.087 55.300 0.339 0.000 0.916 306 M CB 2.574 35.325 32.600 0.251 0.000 1.701 306 M HN 0.996 nan 8.290 nan 0.000 0.470 307 S N 2.139 117.658 115.700 -0.301 0.000 2.651 307 S HA 1.012 5.483 4.470 0.002 0.000 0.291 307 S C -0.291 174.195 174.600 -0.190 0.000 1.141 307 S CA -0.146 57.615 58.200 -0.731 0.000 1.027 307 S CB 1.920 64.123 63.200 -1.661 0.000 1.043 307 S HN 0.964 nan 8.310 nan 0.000 0.530 308 G N 0.764 109.479 108.800 -0.142 0.000 2.827 308 G HA2 0.608 4.569 3.960 0.002 0.000 0.296 308 G HA3 0.608 4.569 3.960 0.002 0.000 0.296 308 G C -1.746 173.142 174.900 -0.021 0.000 1.362 308 G CA -0.894 44.251 45.100 0.075 0.000 0.809 308 G HN 0.588 nan 8.290 nan 0.000 0.522 309 K N 1.312 121.758 120.400 0.076 0.000 2.244 309 K HA 0.384 4.705 4.320 0.002 0.000 0.260 309 K C -0.630 176.040 176.600 0.116 0.000 0.951 309 K CA -0.549 55.768 56.287 0.050 0.000 0.826 309 K CB 2.048 34.587 32.500 0.066 0.000 1.108 309 K HN 0.792 nan 8.250 nan 0.000 0.433 310 D N 0.722 121.133 120.400 0.020 0.000 2.478 310 D HA 0.036 4.677 4.640 0.002 0.000 0.269 310 D C 0.806 177.017 176.300 -0.148 0.000 1.232 310 D CA -0.347 53.634 54.000 -0.032 0.000 1.059 310 D CB 0.590 41.321 40.800 -0.115 0.000 1.104 310 D HN 0.412 nan 8.370 nan 0.000 0.566 311 K N -0.939 119.146 120.400 -0.525 0.000 2.442 311 K HA -0.048 4.273 4.320 0.002 0.000 0.198 311 K C 0.429 176.869 176.600 -0.267 0.000 1.042 311 K CA 0.782 56.617 56.287 -0.753 0.000 0.958 311 K CB -0.333 31.492 32.500 -1.126 0.000 0.766 311 K HN 0.190 nan 8.250 nan 0.000 0.474 312 N N 0.395 118.990 118.700 -0.176 0.000 2.236 312 N HA 0.056 4.797 4.740 0.002 0.000 0.196 312 N C 0.796 176.278 175.510 -0.046 0.000 1.114 312 N CA 0.841 53.836 53.050 -0.092 0.000 0.859 312 N CB 1.229 39.664 38.487 -0.087 0.000 0.982 312 N HN 0.517 nan 8.380 nan 0.000 0.493 313 G N 0.970 109.750 108.800 -0.032 0.000 2.157 313 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 313 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 313 G C -0.169 174.720 174.900 -0.019 0.000 0.979 313 G CA -0.217 44.881 45.100 -0.004 0.000 0.650 313 G HN 0.384 nan 8.290 nan 0.000 0.529 314 N N 0.681 119.356 118.700 -0.041 0.000 2.515 314 N HA 0.513 5.254 4.740 0.002 0.000 0.279 314 N C 0.363 175.828 175.510 -0.074 0.000 1.164 314 N CA 0.192 53.213 53.050 -0.049 0.000 0.982 314 N CB 0.624 39.079 38.487 -0.053 0.000 1.170 314 N HN 0.110 nan 8.380 nan 0.000 0.474 315 T N 1.462 115.965 114.554 -0.085 0.000 2.902 315 T HA 0.149 4.500 4.350 0.002 0.000 0.301 315 T C 0.045 174.616 174.700 -0.215 0.000 1.012 315 T CA 0.268 62.268 62.100 -0.167 0.000 1.151 315 T CB -0.122 68.660 68.868 -0.144 0.000 0.946 315 T HN 0.318 nan 8.240 nan 0.000 0.542 316 I N 2.636 122.987 120.570 -0.365 0.000 2.545 316 I HA 0.528 4.699 4.170 0.002 0.000 0.292 316 I C -1.553 174.121 176.117 -0.739 0.000 1.040 316 I CA -1.272 59.750 61.300 -0.463 0.000 1.068 316 I CB 1.486 39.194 38.000 -0.486 0.000 1.251 316 I HN 0.656 nan 8.210 nan 0.000 0.424 317 W N 6.698 127.701 121.300 -0.494 0.000 2.433 317 W HA 0.494 5.155 4.660 0.002 0.000 0.315 317 W C -1.103 175.070 176.519 -0.578 0.000 1.087 317 W CA -0.330 56.777 57.345 -0.397 0.000 1.205 317 W CB 1.336 30.692 29.460 -0.173 0.000 1.288 317 W HN 0.188 nan 8.180 nan 0.000 0.504 318 F N 3.735 123.772 119.950 0.145 0.000 2.411 318 F HA 0.350 4.878 4.527 0.001 0.000 0.352 318 F C 0.413 176.296 175.800 0.138 0.000 1.123 318 F CA -0.956 57.059 58.000 0.024 0.000 1.044 318 F CB 0.615 39.515 39.000 -0.167 0.000 1.135 318 F HN 0.201 nan 8.300 nan 0.000 0.461 319 N N 4.900 123.737 118.700 0.229 0.000 2.456 319 N HA 0.293 5.034 4.740 0.002 0.000 0.296 319 N C -1.844 173.717 175.510 0.085 0.000 1.102 319 N CA -1.794 51.352 53.050 0.161 0.000 0.924 319 N CB 1.623 40.162 38.487 0.088 0.000 1.186 319 N HN 0.206 nan 8.380 nan 0.000 0.492 320 P HA -0.160 nan 4.420 nan 0.000 0.218 320 P C 0.943 178.133 177.300 -0.184 0.000 1.149 320 P CA 1.337 64.467 63.100 0.050 0.000 0.817 320 P CB 0.339 32.275 31.700 0.392 0.000 0.785 321 E N 0.317 120.477 120.200 -0.066 0.000 2.265 321 E HA -0.176 4.175 4.350 0.002 0.000 0.196 321 E C 0.612 177.134 176.600 -0.130 0.000 0.996 321 E CA 1.090 57.435 56.400 -0.092 0.000 0.832 321 E CB -0.883 28.808 29.700 -0.015 0.000 0.756 321 E HN 0.259 nan 8.360 nan 0.000 0.491 322 D N 0.656 120.982 120.400 -0.123 0.000 2.349 322 D HA 0.138 4.779 4.640 0.002 0.000 0.214 322 D C -0.003 176.186 176.300 -0.186 0.000 1.063 322 D CA 0.127 54.069 54.000 -0.096 0.000 0.847 322 D CB 0.597 41.392 40.800 -0.008 0.000 0.933 322 D HN 0.006 nan 8.370 nan 0.000 0.513 323 S N -0.253 115.195 115.700 -0.421 0.000 2.704 323 S HA 0.435 4.906 4.470 0.002 0.000 0.305 323 S C 0.504 174.664 174.600 -0.734 0.000 1.107 323 S CA -0.800 56.988 58.200 -0.686 0.000 0.993 323 S CB 1.974 64.372 63.200 -1.338 0.000 1.110 323 S HN -0.043 nan 8.310 nan 0.000 0.534 324 R N 1.000 121.159 120.500 -0.568 0.000 4.071 324 R HA 0.255 4.596 4.340 0.002 0.000 0.220 324 R C -1.334 174.771 176.300 -0.326 0.000 1.614 324 R CA 0.007 55.949 56.100 -0.263 0.000 1.505 324 R CB -0.370 30.000 30.300 0.116 0.000 1.384 324 R HN 0.276 nan 8.270 nan 0.000 0.758 325 F N 1.690 121.000 119.950 -1.067 0.000 2.361 325 F HA 0.430 4.958 4.527 0.002 0.000 0.364 325 F C -0.103 174.917 175.800 -1.300 0.000 1.117 325 F CA -1.537 55.643 58.000 -1.367 0.000 1.071 325 F CB 0.369 38.081 39.000 -2.146 0.000 1.188 325 F HN 0.058 nan 8.300 nan 0.000 0.464 326 F N 0.597 120.594 119.950 0.078 0.000 2.613 326 F HA 0.567 5.095 4.527 0.001 0.000 0.314 326 F C -0.180 175.882 175.800 0.435 0.000 1.075 326 F CA -1.000 57.143 58.000 0.238 0.000 0.945 326 F CB 2.035 41.105 39.000 0.117 0.000 1.310 326 F HN 0.262 nan 8.300 nan 0.000 0.467 327 E N 0.223 120.778 120.200 0.591 0.000 2.336 327 E HA 0.447 4.797 4.350 0.002 0.000 0.267 327 E C -2.061 174.786 176.600 0.413 0.000 0.906 327 E CA -1.087 55.594 56.400 0.469 0.000 0.781 327 E CB 3.193 33.103 29.700 0.349 0.000 1.261 327 E HN 0.543 nan 8.360 nan 0.000 0.436 328 Y N 1.478 121.902 120.300 0.206 0.000 2.332 328 Y HA 0.203 4.754 4.550 0.002 0.000 0.325 328 Y C -0.878 175.115 175.900 0.156 0.000 1.054 328 Y CA -0.888 57.306 58.100 0.157 0.000 1.119 328 Y CB 0.823 39.357 38.460 0.124 0.000 1.168 328 Y HN 0.531 nan 8.280 nan 0.000 0.439 329 K N 2.788 122.991 120.400 -0.329 0.000 3.148 329 K HA -0.162 4.159 4.320 0.002 0.000 0.267 329 K C -0.295 176.328 176.600 0.039 0.000 0.996 329 K CA 1.028 57.163 56.287 -0.254 0.000 0.737 329 K CB -1.447 30.764 32.500 -0.483 0.000 1.308 329 K HN 0.626 nan 8.250 nan 0.000 0.470 330 S N 0.205 115.945 115.700 0.067 0.000 2.573 330 S HA 0.318 4.789 4.470 0.002 0.000 0.277 330 S C -0.018 174.666 174.600 0.141 0.000 1.346 330 S CA -0.235 58.005 58.200 0.067 0.000 1.034 330 S CB 0.217 63.388 63.200 -0.049 0.000 0.879 330 S HN 0.373 nan 8.310 nan 0.000 0.528 331 Y N -1.468 118.800 120.300 -0.054 0.000 2.677 331 Y HA 0.829 5.380 4.550 0.003 0.000 0.334 331 Y C 0.080 175.948 175.900 -0.053 0.000 1.154 331 Y CA -0.778 57.294 58.100 -0.048 0.000 1.070 331 Y CB 0.424 38.865 38.460 -0.032 0.000 1.294 331 Y HN 1.067 nan 8.280 nan 0.000 0.475 332 G N -0.343 108.480 108.800 0.039 0.000 2.712 332 G HA2 0.262 4.223 3.960 0.002 0.000 0.683 332 G HA3 0.262 4.223 3.960 0.002 0.000 0.683 332 G C 0.447 175.315 174.900 -0.052 0.000 1.320 332 G CA -0.009 45.060 45.100 -0.052 0.000 0.847 332 G HN 1.711 nan 8.290 nan 0.000 0.553 333 A N -0.532 122.260 122.820 -0.048 0.000 2.067 333 A HA 0.374 4.695 4.320 0.002 0.000 0.219 333 A C 2.562 180.104 177.584 -0.069 0.000 1.158 333 A CA 2.340 54.354 52.037 -0.038 0.000 0.661 333 A CB -0.485 18.504 19.000 -0.018 0.000 0.801 333 A HN 2.317 nan 8.150 nan 0.000 0.452 334 G N -1.183 107.543 108.800 -0.123 0.000 2.985 334 G HA2 0.366 4.327 3.960 0.002 0.000 0.209 334 G HA3 0.366 4.327 3.960 0.002 0.000 0.209 334 G C 0.558 175.335 174.900 -0.205 0.000 1.165 334 G CA 0.572 45.559 45.100 -0.189 0.000 0.776 334 G HN 0.738 nan 8.290 nan 0.000 0.541 335 A N 1.620 124.349 122.820 -0.150 0.000 2.774 335 A HA 0.596 4.917 4.320 0.002 0.000 0.326 335 A C 0.564 178.111 177.584 -0.063 0.000 1.478 335 A CA -0.231 51.731 52.037 -0.124 0.000 1.099 335 A CB -0.427 18.518 19.000 -0.091 0.000 1.148 335 A HN 0.279 nan 8.150 nan 0.000 0.519 336 T N -1.157 113.359 114.554 -0.063 0.000 2.888 336 T HA 0.632 4.983 4.350 0.002 0.000 0.284 336 T C -0.469 174.237 174.700 0.011 0.000 1.017 336 T CA -0.713 61.376 62.100 -0.018 0.000 1.022 336 T CB 1.635 70.495 68.868 -0.013 0.000 1.013 336 T HN 0.238 nan 8.240 nan 0.000 0.465 337 V N 3.347 123.280 119.914 0.032 0.000 2.334 337 V HA 0.705 4.826 4.120 0.002 0.000 0.281 337 V C 0.228 176.360 176.094 0.065 0.000 1.016 337 V CA -0.429 61.907 62.300 0.059 0.000 0.832 337 V CB 0.543 32.401 31.823 0.058 0.000 0.999 337 V HN 1.285 nan 8.190 nan 0.000 0.439 338 S N 4.211 119.962 115.700 0.086 0.000 2.705 338 S HA 0.492 4.963 4.470 0.002 0.000 0.280 338 S C 0.720 175.383 174.600 0.104 0.000 1.174 338 S CA -0.713 57.537 58.200 0.084 0.000 0.823 338 S CB 1.893 65.138 63.200 0.076 0.000 1.162 338 S HN 0.596 nan 8.310 nan 0.000 0.487 339 K N 0.343 120.798 120.400 0.092 0.000 2.209 339 K HA -0.124 4.197 4.320 0.002 0.000 0.204 339 K C 0.131 176.799 176.600 0.114 0.000 1.048 339 K CA 1.997 58.341 56.287 0.095 0.000 0.940 339 K CB -0.876 31.668 32.500 0.074 0.000 0.729 339 K HN 0.676 nan 8.250 nan 0.000 0.451 340 D N 0.496 120.973 120.400 0.129 0.000 2.349 340 D HA 0.035 4.676 4.640 0.002 0.000 0.224 340 D C 0.019 176.479 176.300 0.266 0.000 1.029 340 D CA 0.342 54.445 54.000 0.171 0.000 0.879 340 D CB 0.212 41.111 40.800 0.166 0.000 0.906 340 D HN 0.122 nan 8.370 nan 0.000 0.528 341 R N 0.808 121.455 120.500 0.245 0.000 2.513 341 R HA 0.344 4.685 4.340 0.002 0.000 0.283 341 R C -0.726 175.745 176.300 0.284 0.000 1.535 341 R CA -0.700 55.603 56.100 0.339 0.000 1.315 341 R CB 1.014 31.464 30.300 0.250 0.000 1.163 341 R HN -0.093 nan 8.270 nan 0.000 0.573 342 R N 1.385 122.044 120.500 0.264 0.000 2.623 342 R HA 0.050 4.391 4.340 0.002 0.000 0.271 342 R C 0.106 176.645 176.300 0.398 0.000 1.043 342 R CA 0.338 56.610 56.100 0.288 0.000 1.083 342 R CB 0.511 30.967 30.300 0.259 0.000 0.974 342 R HN 0.229 nan 8.270 nan 0.000 0.436 343 Q N 2.432 122.439 119.800 0.345 0.000 2.342 343 Q HA 0.347 4.687 4.340 0.002 0.000 0.267 343 Q C -0.425 175.753 176.000 0.296 0.000 1.038 343 Q CA -0.732 55.264 55.803 0.322 0.000 0.832 343 Q CB 2.131 31.006 28.738 0.228 0.000 1.323 343 Q HN 0.449 nan 8.270 nan 0.000 0.448 344 L N 1.527 122.934 121.223 0.306 0.000 2.395 344 L HA 0.300 4.641 4.340 0.002 0.000 0.269 344 L C 1.111 178.136 176.870 0.258 0.000 1.133 344 L CA -0.454 54.500 54.840 0.189 0.000 0.812 344 L CB 0.658 42.782 42.059 0.107 0.000 1.125 344 L HN 0.709 nan 8.230 nan 0.000 0.452 345 T N -2.811 111.823 114.554 0.134 0.000 2.788 345 T HA 0.060 4.411 4.350 0.002 0.000 0.287 345 T C 0.755 175.515 174.700 0.100 0.000 1.007 345 T CA -0.766 61.421 62.100 0.144 0.000 1.005 345 T CB 0.958 69.872 68.868 0.077 0.000 1.012 345 T HN 0.506 nan 8.240 nan 0.000 0.530 346 D N 0.979 121.468 120.400 0.148 0.000 2.123 346 D HA -0.105 4.536 4.640 0.002 0.000 0.196 346 D C 2.353 178.626 176.300 -0.046 0.000 0.992 346 D CA 1.817 55.858 54.000 0.069 0.000 0.833 346 D CB -0.843 40.037 40.800 0.132 0.000 0.954 346 D HN 0.749 nan 8.370 nan 0.000 0.455 347 A N 0.668 123.484 122.820 -0.007 0.000 1.902 347 A HA -0.221 4.100 4.320 0.002 0.000 0.217 347 A C 2.149 179.711 177.584 -0.037 0.000 1.181 347 A CA 1.444 53.470 52.037 -0.019 0.000 0.623 347 A CB -0.587 18.412 19.000 -0.003 0.000 0.818 347 A HN 0.219 nan 8.150 nan 0.000 0.443 348 Q N -0.782 118.997 119.800 -0.035 0.000 2.119 348 Q HA -0.054 4.287 4.340 0.002 0.000 0.201 348 Q C 2.407 178.429 176.000 0.036 0.000 0.972 348 Q CA 1.189 56.985 55.803 -0.012 0.000 0.847 348 Q CB -0.360 28.365 28.738 -0.021 0.000 0.903 348 Q HN 0.686 nan 8.270 nan 0.000 0.433 349 A N 1.110 123.844 122.820 -0.144 0.000 1.940 349 A HA -0.135 4.186 4.320 0.002 0.000 0.219 349 A C 2.242 179.794 177.584 -0.054 0.000 1.176 349 A CA 1.524 53.398 52.037 -0.273 0.000 0.631 349 A CB -0.707 17.570 19.000 -1.205 0.000 0.814 349 A HN 0.398 nan 8.150 nan 0.000 0.446 350 A N -0.467 122.307 122.820 -0.078 0.000 2.178 350 A HA -0.074 4.247 4.320 0.002 0.000 0.218 350 A C 1.611 179.176 177.584 -0.032 0.000 1.157 350 A CA 1.363 53.377 52.037 -0.038 0.000 0.689 350 A CB -0.284 18.693 19.000 -0.038 0.000 0.787 350 A HN 0.459 nan 8.150 nan 0.000 0.465 351 E N -1.263 118.909 120.200 -0.048 0.000 2.502 351 E HA -0.033 4.318 4.350 0.002 0.000 0.194 351 E C -0.250 176.166 176.600 -0.306 0.000 1.062 351 E CA 0.515 56.811 56.400 -0.172 0.000 0.867 351 E CB -0.166 29.373 29.700 -0.268 0.000 0.888 351 E HN 0.854 nan 8.360 nan 0.000 0.510 352 Y N 0.730 121.036 120.300 0.010 0.000 2.720 352 Y HA 0.079 4.630 4.550 0.001 0.000 0.277 352 Y C 0.898 176.753 175.900 -0.076 0.000 1.144 352 Y CA -0.527 57.557 58.100 -0.027 0.000 1.221 352 Y CB 0.088 38.577 38.460 0.047 0.000 1.163 352 Y HN -0.157 nan 8.280 nan 0.000 0.537 353 T N -3.273 111.272 114.554 -0.015 0.000 2.856 353 T HA -0.041 4.310 4.350 0.002 0.000 0.306 353 T C 1.344 175.974 174.700 -0.117 0.000 1.062 353 T CA -0.386 61.689 62.100 -0.042 0.000 1.083 353 T CB 1.305 70.139 68.868 -0.056 0.000 0.984 353 T HN 0.483 nan 8.240 nan 0.000 0.542 354 Q N 0.632 120.358 119.800 -0.124 0.000 2.096 354 Q HA -0.179 4.162 4.340 0.002 0.000 0.204 354 Q C 2.421 178.268 176.000 -0.255 0.000 0.982 354 Q CA 1.964 57.630 55.803 -0.227 0.000 0.850 354 Q CB -0.535 28.020 28.738 -0.304 0.000 0.901 354 Q HN 0.860 nan 8.270 nan 0.000 0.422 355 S N -0.107 115.473 115.700 -0.199 0.000 2.365 355 S HA -0.186 4.285 4.470 0.002 0.000 0.225 355 S C 1.781 176.290 174.600 -0.151 0.000 1.039 355 S CA 1.591 59.691 58.200 -0.167 0.000 1.033 355 S CB -0.072 63.055 63.200 -0.121 0.000 0.887 355 S HN 0.365 nan 8.310 nan 0.000 0.447 356 K N 0.155 120.454 120.400 -0.169 0.000 2.062 356 K HA 0.029 4.350 4.320 0.002 0.000 0.205 356 K C 2.129 178.523 176.600 -0.343 0.000 1.051 356 K CA 1.287 57.472 56.287 -0.171 0.000 0.941 356 K CB -0.381 32.035 32.500 -0.140 0.000 0.719 356 K HN 0.301 nan 8.250 nan 0.000 0.440 357 V N 1.806 121.389 119.914 -0.551 0.000 2.358 357 V HA -0.167 3.954 4.120 0.002 0.000 0.246 357 V C 2.054 177.998 176.094 -0.250 0.000 1.047 357 V CA 1.465 63.322 62.300 -0.737 0.000 1.035 357 V CB -0.291 31.221 31.823 -0.519 0.000 0.658 357 V HN 0.254 nan 8.190 nan 0.000 0.452 358 L N -0.723 120.401 121.223 -0.165 0.000 2.585 358 L HA 0.376 4.717 4.340 0.002 0.000 0.226 358 L C 1.668 178.564 176.870 0.043 0.000 1.113 358 L CA 0.606 55.437 54.840 -0.015 0.000 0.876 358 L CB -0.603 41.373 42.059 -0.138 0.000 1.072 358 L HN 0.527 nan 8.230 nan 0.000 0.468 359 G N 2.308 111.098 108.800 -0.017 0.000 2.591 359 G HA2 -0.439 3.522 3.960 0.002 0.000 0.298 359 G HA3 -0.439 3.522 3.960 0.002 0.000 0.298 359 G C 0.456 175.362 174.900 0.010 0.000 1.195 359 G CA 0.558 45.666 45.100 0.012 0.000 0.989 359 G HN 0.525 nan 8.290 nan 0.000 0.551 360 D N -0.151 120.277 120.400 0.046 0.000 2.336 360 D HA 0.171 4.812 4.640 0.002 0.000 0.229 360 D C 0.556 176.917 176.300 0.101 0.000 1.061 360 D CA 0.452 54.478 54.000 0.043 0.000 0.875 360 D CB -0.160 40.661 40.800 0.035 0.000 0.904 360 D HN 0.472 nan 8.370 nan 0.000 0.525 361 W N 1.765 123.002 121.300 -0.105 0.000 2.314 361 W HA 0.484 5.145 4.660 0.002 0.000 0.310 361 W C -0.933 175.477 176.519 -0.183 0.000 1.075 361 W CA -1.028 56.242 57.345 -0.125 0.000 1.253 361 W CB 1.140 30.531 29.460 -0.115 0.000 1.238 361 W HN -0.322 nan 8.180 nan 0.000 0.440 362 T N 9.208 123.493 114.554 -0.449 0.000 2.781 362 T HA 0.269 4.620 4.350 0.002 0.000 0.305 362 T C -2.448 171.679 174.700 -0.955 0.000 1.001 362 T CA -1.263 60.435 62.100 -0.671 0.000 0.950 362 T CB 0.828 69.493 68.868 -0.339 0.000 0.955 362 T HN 0.138 nan 8.240 nan 0.000 0.471 363 P HA 0.188 nan 4.420 nan 0.000 0.266 363 P C -0.156 176.772 177.300 -0.620 0.000 1.215 363 P CA -0.064 62.251 63.100 -1.308 0.000 0.763 363 P CB 0.242 30.791 31.700 -1.918 0.000 0.806 364 T N 1.136 115.623 114.554 -0.112 0.000 2.900 364 T HA 0.671 5.022 4.350 0.002 0.000 0.295 364 T C -0.537 174.303 174.700 0.233 0.000 1.044 364 T CA -0.933 61.215 62.100 0.080 0.000 0.995 364 T CB 0.825 69.692 68.868 -0.001 0.000 1.072 364 T HN 0.039 nan 8.240 nan 0.000 0.473 365 L N 2.146 123.458 121.223 0.149 0.000 2.344 365 L HA 0.593 4.934 4.340 0.002 0.000 0.272 365 L C -1.630 175.165 176.870 -0.126 0.000 1.035 365 L CA -2.131 52.702 54.840 -0.011 0.000 0.807 365 L CB 0.706 42.736 42.059 -0.048 0.000 1.237 365 L HN 0.606 nan 8.230 nan 0.000 0.442 366 P HA 0.000 nan 4.420 nan 0.000 0.216 366 P CA 0.000 62.935 63.100 -0.275 0.000 0.800 366 P CB 0.000 31.477 31.700 -0.372 0.000 0.726