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 3ptr_1_B DATA FIRST_RESID 80 DATA SEQUENCE KPVQNGSQLF IKELRSRTFP SAEDVVARVP GSQLTLGYME EHGFTEPILV DATA SEQUENCE PKKDGLGLAV PAPTFYVSDV ENYVGPERSV DVTDVTKQKD CKMKLKEFVD DATA SEQUENCE YYYSTNRKRV LNVTNLEFSD TRMSSFVEPP DIVKKLSWVE NYWPDDALLA DATA SEQUENCE KPKVTKYCLI CVKDSYTDFH IDSGGASAWY HVLKGEKTFY LIRPASANIS DATA SEQUENCE LYERWRSASN HSEMFFADQV DKCYKCIVKQ GQTLFIPSGW IYATLTPVDC DATA SEQUENCE LAFAGHFLHS LSVEMQMRAY EVERRLKLGS LTQFPNFETA CWYMGKHLLE DATA SEQUENCE AFKGSHKSGK QLPPHLVQGA KILNGAFRSW TKKQALAEHE DELPEHFKPS DATA SEQUENCE QLIKDLAKEI RLSENA 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.610 176.600 0.016 0.000 0.988 80 K CA 0.000 56.293 56.287 0.010 0.000 0.838 80 K CB 0.000 32.504 32.500 0.007 0.000 1.064 81 P HA 0.706 nan 4.420 nan 0.000 0.287 81 P C -0.755 176.568 177.300 0.037 0.000 1.270 81 P CA -0.759 62.361 63.100 0.034 0.000 0.844 81 P CB 1.446 33.168 31.700 0.036 0.000 1.068 82 V N 2.231 122.181 119.914 0.060 0.000 2.530 82 V HA 0.121 4.257 4.120 0.026 0.000 0.282 82 V C 0.443 176.581 176.094 0.073 0.000 1.048 82 V CA -0.308 62.037 62.300 0.076 0.000 0.997 82 V CB 0.785 32.675 31.823 0.111 0.000 0.987 82 V HN 0.554 nan 8.190 nan 0.000 0.477 83 Q N 3.959 123.774 119.800 0.025 0.000 2.288 83 Q HA 0.259 4.615 4.340 0.026 0.000 0.258 83 Q C -0.082 175.813 176.000 -0.174 0.000 0.957 83 Q CA -0.099 55.676 55.803 -0.045 0.000 0.919 83 Q CB 0.468 29.176 28.738 -0.050 0.000 1.185 83 Q HN 0.695 nan 8.270 nan 0.000 0.408 84 N N 2.189 120.715 118.700 -0.290 0.000 2.411 84 N HA 0.184 4.940 4.740 0.026 0.000 0.261 84 N C 0.802 175.921 175.510 -0.652 0.000 1.248 84 N CA 1.307 53.887 53.050 -0.783 0.000 0.885 84 N CB 0.685 38.976 38.487 -0.327 0.000 1.062 84 N HN 0.848 nan 8.380 nan 0.000 0.471 85 G N 0.413 108.589 108.800 -1.038 0.000 2.195 85 G HA2 -0.311 3.665 3.960 0.026 0.000 0.246 85 G HA3 -0.311 3.665 3.960 0.026 0.000 0.246 85 G C 0.333 175.173 174.900 -0.100 0.000 0.984 85 G CA 0.457 45.361 45.100 -0.328 0.000 0.633 85 G HN 0.880 nan 8.290 nan 0.000 0.525 86 S N -0.591 115.055 115.700 -0.090 0.000 2.589 86 S HA 0.553 5.039 4.470 0.026 0.000 0.265 86 S C 1.606 176.251 174.600 0.075 0.000 1.342 86 S CA 1.190 59.399 58.200 0.015 0.000 1.005 86 S CB 1.183 64.396 63.200 0.021 0.000 0.909 86 S HN 1.780 nan 8.310 nan 0.000 0.555 87 Q N 0.386 120.216 119.800 0.051 0.000 2.084 87 Q HA -0.049 4.307 4.340 0.026 0.000 0.202 87 Q C 2.121 178.143 176.000 0.038 0.000 0.978 87 Q CA 1.821 57.651 55.803 0.045 0.000 0.844 87 Q CB -1.205 27.549 28.738 0.028 0.000 0.898 87 Q HN 0.872 nan 8.270 nan 0.000 0.426 88 L N -0.779 120.466 121.223 0.037 0.000 2.056 88 L HA 0.039 4.395 4.340 0.026 0.000 0.207 88 L C 2.363 179.234 176.870 0.002 0.000 1.078 88 L CA 2.212 57.059 54.840 0.013 0.000 0.749 88 L CB -0.647 41.420 42.059 0.014 0.000 0.901 88 L HN 0.530 nan 8.230 nan 0.000 0.433 89 F N -0.046 119.833 119.950 -0.118 0.000 2.069 89 F HA -0.277 4.267 4.527 0.027 0.000 0.298 89 F C 2.225 177.895 175.800 -0.216 0.000 1.113 89 F CA 1.875 59.760 58.000 -0.191 0.000 1.214 89 F CB -0.188 38.678 39.000 -0.222 0.000 0.978 89 F HN 0.046 nan 8.300 nan 0.000 0.474 90 I N 1.445 122.033 120.570 0.030 0.000 2.208 90 I HA -0.324 3.862 4.170 0.026 0.000 0.245 90 I C 2.735 178.778 176.117 -0.123 0.000 1.097 90 I CA 2.042 63.315 61.300 -0.045 0.000 1.363 90 I CB -2.161 35.873 38.000 0.055 0.000 1.051 90 I HN 0.300 nan 8.210 nan 0.000 0.413 91 K N 0.914 121.259 120.400 -0.092 0.000 2.026 91 K HA -0.198 4.138 4.320 0.026 0.000 0.208 91 K C 2.328 178.842 176.600 -0.143 0.000 1.048 91 K CA 2.033 58.268 56.287 -0.086 0.000 0.929 91 K CB -1.572 30.895 32.500 -0.057 0.000 0.713 91 K HN 0.533 nan 8.250 nan 0.000 0.439 92 E N 0.724 120.793 120.200 -0.218 0.000 2.058 92 E HA -0.066 4.300 4.350 0.026 0.000 0.194 92 E C 2.104 178.501 176.600 -0.338 0.000 0.997 92 E CA 1.595 57.831 56.400 -0.273 0.000 0.801 92 E CB -0.819 28.682 29.700 -0.332 0.000 0.746 92 E HN 0.509 nan 8.360 nan 0.000 0.450 93 L N 0.626 121.538 121.223 -0.519 0.000 2.042 93 L HA -0.098 4.258 4.340 0.026 0.000 0.210 93 L C 2.489 179.300 176.870 -0.098 0.000 1.076 93 L CA 2.276 56.836 54.840 -0.466 0.000 0.749 93 L CB -0.395 41.223 42.059 -0.735 0.000 0.893 93 L HN 0.278 nan 8.230 nan 0.000 0.432 94 R N -0.769 119.691 120.500 -0.068 0.000 2.152 94 R HA -0.102 4.254 4.340 0.026 0.000 0.232 94 R C 2.304 178.631 176.300 0.045 0.000 1.117 94 R CA 1.379 57.503 56.100 0.039 0.000 0.981 94 R CB -0.397 29.916 30.300 0.021 0.000 0.870 94 R HN 0.669 nan 8.270 nan 0.000 0.451 95 S N 0.151 115.841 115.700 -0.017 0.000 2.501 95 S HA -0.024 4.462 4.470 0.026 0.000 0.220 95 S C 1.030 175.616 174.600 -0.023 0.000 0.997 95 S CA -0.305 57.883 58.200 -0.020 0.000 0.919 95 S CB 0.070 63.239 63.200 -0.053 0.000 0.778 95 S HN 0.151 nan 8.310 nan 0.000 0.523 96 R N 1.418 121.897 120.500 -0.036 0.000 2.490 96 R HA 0.321 4.677 4.340 0.026 0.000 0.280 96 R C -0.951 175.298 176.300 -0.086 0.000 1.077 96 R CA 0.020 56.044 56.100 -0.126 0.000 1.065 96 R CB 0.428 30.580 30.300 -0.246 0.000 1.003 96 R HN 0.110 nan 8.270 nan 0.000 0.470 97 T N 4.363 118.793 114.554 -0.206 0.000 2.837 97 T HA 0.425 4.791 4.350 0.026 0.000 0.285 97 T C -0.922 173.606 174.700 -0.287 0.000 0.984 97 T CA -0.020 62.022 62.100 -0.097 0.000 1.049 97 T CB 0.416 69.253 68.868 -0.053 0.000 0.947 97 T HN 0.341 nan 8.240 nan 0.000 0.472 98 F N 1.902 121.925 119.950 0.121 0.000 2.577 98 F HA 0.488 5.031 4.527 0.027 0.000 0.318 98 F C -2.041 173.828 175.800 0.115 0.000 1.065 98 F CA -2.581 55.500 58.000 0.136 0.000 0.929 98 F CB 0.944 40.086 39.000 0.238 0.000 1.237 98 F HN 0.338 nan 8.300 nan 0.000 0.468 99 P HA 0.044 nan 4.420 nan 0.000 0.266 99 P C -0.534 176.969 177.300 0.339 0.000 1.195 99 P CA -0.126 63.123 63.100 0.248 0.000 0.768 99 P CB 0.710 32.510 31.700 0.166 0.000 0.838 100 S N 2.038 117.906 115.700 0.280 0.000 2.580 100 S HA 0.351 4.837 4.470 0.026 0.000 0.274 100 S C 1.370 176.121 174.600 0.251 0.000 1.329 100 S CA -0.090 58.247 58.200 0.229 0.000 1.036 100 S CB 0.339 63.626 63.200 0.145 0.000 0.919 100 S HN 0.458 nan 8.310 nan 0.000 0.515 101 A N 3.145 126.064 122.820 0.166 0.000 2.216 101 A HA 0.036 4.372 4.320 0.026 0.000 0.214 101 A C 1.782 179.346 177.584 -0.033 0.000 1.160 101 A CA 1.464 53.531 52.037 0.050 0.000 0.725 101 A CB -0.867 18.145 19.000 0.019 0.000 0.784 101 A HN 1.009 nan 8.150 nan 0.000 0.472 102 E N 1.378 121.590 120.200 0.020 0.000 2.086 102 E HA -0.243 4.123 4.350 0.026 0.000 0.200 102 E C 1.149 177.736 176.600 -0.021 0.000 1.012 102 E CA 2.044 58.447 56.400 0.006 0.000 0.812 102 E CB -0.164 29.559 29.700 0.038 0.000 0.743 102 E HN 0.688 nan 8.360 nan 0.000 0.453 103 D N -0.866 119.518 120.400 -0.026 0.000 2.269 103 D HA -0.084 4.572 4.640 0.026 0.000 0.208 103 D C 1.590 177.818 176.300 -0.120 0.000 0.963 103 D CA 0.722 54.698 54.000 -0.040 0.000 0.864 103 D CB 0.374 41.189 40.800 0.025 0.000 0.936 103 D HN 0.192 nan 8.370 nan 0.000 0.505 104 V N 0.205 119.980 119.914 -0.232 0.000 3.250 104 V HA 0.022 4.158 4.120 0.026 0.000 0.240 104 V C 0.526 176.512 176.094 -0.180 0.000 1.275 104 V CA 0.180 62.322 62.300 -0.263 0.000 1.206 104 V CB 1.624 33.096 31.823 -0.585 0.000 0.976 104 V HN -0.115 nan 8.190 nan 0.000 0.467 105 V N 2.339 122.150 119.914 -0.172 0.000 2.368 105 V HA 0.641 4.777 4.120 0.026 0.000 0.266 105 V C 0.464 176.509 176.094 -0.083 0.000 1.045 105 V CA -0.552 61.664 62.300 -0.141 0.000 0.899 105 V CB 0.729 32.466 31.823 -0.143 0.000 1.006 105 V HN 0.347 nan 8.190 nan 0.000 0.470 106 A N 6.368 129.150 122.820 -0.064 0.000 2.488 106 A HA 0.452 4.788 4.320 0.026 0.000 0.249 106 A C 0.453 178.005 177.584 -0.053 0.000 1.083 106 A CA -0.191 51.820 52.037 -0.044 0.000 0.768 106 A CB 0.056 19.039 19.000 -0.028 0.000 1.017 106 A HN 0.847 nan 8.150 nan 0.000 0.496 107 R N 1.394 121.865 120.500 -0.047 0.000 2.221 107 R HA 0.537 4.893 4.340 0.026 0.000 0.327 107 R C -1.237 175.016 176.300 -0.078 0.000 1.033 107 R CA -0.222 55.847 56.100 -0.051 0.000 0.887 107 R CB 1.364 31.644 30.300 -0.034 0.000 1.057 107 R HN 0.451 nan 8.270 nan 0.000 0.455 108 V N 5.307 125.153 119.914 -0.112 0.000 2.733 108 V HA 0.345 4.481 4.120 0.026 0.000 0.306 108 V C -2.226 173.767 176.094 -0.168 0.000 1.084 108 V CA -1.984 60.203 62.300 -0.188 0.000 0.905 108 V CB 2.419 34.028 31.823 -0.357 0.000 1.010 108 V HN 0.723 nan 8.190 nan 0.000 0.424 109 P HA 0.165 nan 4.420 nan 0.000 0.275 109 P C 0.999 178.201 177.300 -0.163 0.000 1.228 109 P CA 0.151 63.178 63.100 -0.123 0.000 0.786 109 P CB 1.189 32.830 31.700 -0.099 0.000 0.927 110 G N 2.166 110.894 108.800 -0.120 0.000 2.469 110 G HA2 -0.310 3.666 3.960 0.026 0.000 0.219 110 G HA3 -0.310 3.666 3.960 0.026 0.000 0.219 110 G C 1.577 176.372 174.900 -0.174 0.000 1.150 110 G CA 1.281 46.299 45.100 -0.136 0.000 0.763 110 G HN 0.623 nan 8.290 nan 0.000 0.561 111 S N -0.137 115.478 115.700 -0.142 0.000 2.447 111 S HA -0.070 4.415 4.470 0.026 0.000 0.233 111 S C 2.004 176.509 174.600 -0.159 0.000 1.006 111 S CA 1.380 59.500 58.200 -0.133 0.000 0.957 111 S CB -0.178 62.965 63.200 -0.096 0.000 0.773 111 S HN 0.585 nan 8.310 nan 0.000 0.507 112 Q N 0.165 119.839 119.800 -0.210 0.000 2.360 112 Q HA 0.341 4.697 4.340 0.026 0.000 0.202 112 Q C 0.042 175.797 176.000 -0.408 0.000 0.915 112 Q CA 0.010 55.666 55.803 -0.246 0.000 0.943 112 Q CB 0.047 28.646 28.738 -0.233 0.000 1.064 112 Q HN 0.503 nan 8.270 nan 0.000 0.511 113 L N 3.071 124.032 121.223 -0.437 0.000 2.384 113 L HA 0.135 4.491 4.340 0.026 0.000 0.258 113 L C 0.321 177.004 176.870 -0.311 0.000 1.266 113 L CA -0.126 54.402 54.840 -0.519 0.000 1.162 113 L CB -0.488 41.228 42.059 -0.572 0.000 1.375 113 L HN 0.165 nan 8.230 nan 0.000 0.420 114 T N -2.717 111.734 114.554 -0.171 0.000 2.949 114 T HA 0.290 4.656 4.350 0.026 0.000 0.287 114 T C 1.033 175.708 174.700 -0.041 0.000 1.034 114 T CA -0.894 61.150 62.100 -0.093 0.000 1.018 114 T CB 2.055 70.898 68.868 -0.040 0.000 1.135 114 T HN 0.091 nan 8.240 nan 0.000 0.532 115 L N 1.687 122.884 121.223 -0.042 0.000 2.013 115 L HA 0.096 4.452 4.340 0.026 0.000 0.212 115 L C 2.741 179.624 176.870 0.022 0.000 1.073 115 L CA 2.614 57.446 54.840 -0.014 0.000 0.753 115 L CB -1.463 40.595 42.059 -0.001 0.000 0.890 115 L HN 1.041 nan 8.230 nan 0.000 0.432 116 G N -2.108 106.712 108.800 0.034 0.000 2.446 116 G HA2 -0.401 3.575 3.960 0.026 0.000 0.217 116 G HA3 -0.401 3.575 3.960 0.026 0.000 0.217 116 G C 1.646 176.590 174.900 0.072 0.000 1.168 116 G CA 1.070 46.197 45.100 0.045 0.000 0.771 116 G HN 0.483 nan 8.290 nan 0.000 0.551 117 Y N 0.749 121.039 120.300 -0.016 0.000 2.081 117 Y HA -0.223 4.343 4.550 0.026 0.000 0.280 117 Y C 2.933 178.867 175.900 0.058 0.000 1.163 117 Y CA 2.229 60.347 58.100 0.031 0.000 1.135 117 Y CB -0.087 38.331 38.460 -0.070 0.000 0.970 117 Y HN 0.083 nan 8.280 nan 0.000 0.498 118 M N 0.454 120.121 119.600 0.112 0.000 2.108 118 M HA -0.237 4.259 4.480 0.026 0.000 0.261 118 M C 1.976 178.260 176.300 -0.025 0.000 1.066 118 M CA 1.823 57.123 55.300 -0.001 0.000 1.107 118 M CB -1.252 31.305 32.600 -0.073 0.000 1.356 118 M HN 0.435 nan 8.290 nan 0.000 0.406 119 E N 0.024 120.211 120.200 -0.022 0.000 2.106 119 E HA -0.159 4.207 4.350 0.026 0.000 0.192 119 E C 2.228 178.777 176.600 -0.086 0.000 0.984 119 E CA 1.510 57.882 56.400 -0.047 0.000 0.806 119 E CB -0.234 29.464 29.700 -0.004 0.000 0.750 119 E HN 0.712 nan 8.360 nan 0.000 0.458 120 E N 1.416 121.547 120.200 -0.114 0.000 2.031 120 E HA -0.220 4.146 4.350 0.026 0.000 0.193 120 E C 1.621 178.016 176.600 -0.342 0.000 0.994 120 E CA 1.940 58.198 56.400 -0.238 0.000 0.800 120 E CB -0.955 28.557 29.700 -0.313 0.000 0.752 120 E HN 0.458 nan 8.360 nan 0.000 0.447 121 H N -1.890 117.008 119.070 -0.287 0.000 2.562 121 H HA 0.421 4.993 4.556 0.027 0.000 0.267 121 H C 1.807 177.081 175.328 -0.090 0.000 0.959 121 H CA 0.698 56.608 56.048 -0.229 0.000 1.204 121 H CB 0.988 30.520 29.762 -0.383 0.000 1.430 121 H HN 0.626 nan 8.280 nan 0.000 0.545 122 G N 0.579 109.400 108.800 0.035 0.000 2.162 122 G HA2 -0.357 3.619 3.960 0.026 0.000 0.260 122 G HA3 -0.357 3.619 3.960 0.026 0.000 0.260 122 G C 0.297 175.320 174.900 0.206 0.000 0.976 122 G CA 0.096 45.237 45.100 0.068 0.000 0.655 122 G HN 0.455 nan 8.290 nan 0.000 0.533 123 F N 0.384 120.339 119.950 0.008 0.000 2.829 123 F HA -0.257 4.285 4.527 0.025 0.000 0.237 123 F C 1.516 177.368 175.800 0.087 0.000 1.017 123 F CA 2.009 60.021 58.000 0.020 0.000 0.882 123 F CB -1.609 37.368 39.000 -0.039 0.000 0.795 123 F HN 0.920 nan 8.300 nan 0.000 0.848 124 T N -2.519 112.154 114.554 0.199 0.000 3.022 124 T HA 0.312 4.678 4.350 0.026 0.000 0.250 124 T C 0.487 175.335 174.700 0.247 0.000 1.060 124 T CA 0.478 62.685 62.100 0.177 0.000 1.013 124 T CB 0.492 69.465 68.868 0.174 0.000 0.982 124 T HN 0.522 nan 8.240 nan 0.000 0.508 125 E N 1.617 121.891 120.200 0.122 0.000 2.312 125 E HA 0.467 4.833 4.350 0.026 0.000 0.267 125 E C -2.993 173.486 176.600 -0.200 0.000 0.894 125 E CA -2.893 53.463 56.400 -0.074 0.000 0.773 125 E CB 2.196 31.909 29.700 0.020 0.000 1.241 125 E HN 0.085 nan 8.360 nan 0.000 0.432 126 P HA 0.138 nan 4.420 nan 0.000 0.270 126 P C -0.737 176.512 177.300 -0.086 0.000 1.223 126 P CA 0.176 63.091 63.100 -0.308 0.000 0.785 126 P CB 0.577 31.960 31.700 -0.528 0.000 0.923 127 I N 1.374 121.974 120.570 0.049 0.000 2.499 127 I HA 0.313 4.499 4.170 0.026 0.000 0.288 127 I C -0.665 175.512 176.117 0.101 0.000 1.048 127 I CA -0.949 60.374 61.300 0.039 0.000 1.062 127 I CB 1.852 39.834 38.000 -0.031 0.000 1.238 127 I HN 0.135 nan 8.210 nan 0.000 0.426 128 L N 8.099 129.333 121.223 0.018 0.000 2.296 128 L HA 0.583 4.939 4.340 0.026 0.000 0.286 128 L C -0.875 176.019 176.870 0.039 0.000 1.023 128 L CA -0.294 54.563 54.840 0.028 0.000 0.812 128 L CB 1.604 43.644 42.059 -0.031 0.000 1.223 128 L HN 0.337 nan 8.230 nan 0.000 0.421 129 V N 8.257 128.232 119.914 0.101 0.000 2.293 129 V HA 0.328 4.464 4.120 0.026 0.000 0.275 129 V C -1.708 174.423 176.094 0.061 0.000 1.021 129 V CA -0.987 61.356 62.300 0.073 0.000 0.815 129 V CB 1.069 32.981 31.823 0.148 0.000 1.025 129 V HN 0.739 nan 8.190 nan 0.000 0.448 130 P HA -0.073 nan 4.420 nan 0.000 0.216 130 P C 0.049 177.374 177.300 0.041 0.000 1.150 130 P CA 1.299 64.413 63.100 0.023 0.000 0.837 130 P CB 0.257 31.961 31.700 0.007 0.000 0.786 131 K N -0.875 119.549 120.400 0.041 0.000 2.375 131 K HA 0.264 4.600 4.320 0.026 0.000 0.249 131 K C 0.686 177.320 176.600 0.058 0.000 0.942 131 K CA -0.817 55.502 56.287 0.054 0.000 0.806 131 K CB 1.891 34.407 32.500 0.027 0.000 1.227 131 K HN -0.142 nan 8.250 nan 0.000 0.430 132 K N -0.154 120.293 120.400 0.079 0.000 2.439 132 K HA -0.020 4.316 4.320 0.026 0.000 0.197 132 K C -0.727 175.861 176.600 -0.020 0.000 1.041 132 K CA 0.664 56.975 56.287 0.040 0.000 0.970 132 K CB -0.189 32.319 32.500 0.013 0.000 0.773 132 K HN 0.492 nan 8.250 nan 0.000 0.479 133 D N 1.220 121.610 120.400 -0.016 0.000 2.531 133 D HA 0.143 4.799 4.640 0.026 0.000 0.239 133 D C 0.962 177.229 176.300 -0.056 0.000 1.144 133 D CA 1.670 55.647 54.000 -0.037 0.000 0.869 133 D CB 0.654 41.437 40.800 -0.027 0.000 1.160 133 D HN 0.415 nan 8.370 nan 0.000 0.484 134 G N 1.503 110.260 108.800 -0.072 0.000 2.234 134 G HA2 -0.305 3.671 3.960 0.026 0.000 0.235 134 G HA3 -0.305 3.671 3.960 0.026 0.000 0.235 134 G C 0.977 175.810 174.900 -0.111 0.000 0.997 134 G CA -0.006 45.041 45.100 -0.088 0.000 0.623 134 G HN 0.492 nan 8.290 nan 0.000 0.514 135 L N 0.731 121.889 121.223 -0.108 0.000 2.313 135 L HA 0.327 4.683 4.340 0.026 0.000 0.214 135 L C 2.376 179.147 176.870 -0.164 0.000 1.119 135 L CA 1.166 55.928 54.840 -0.130 0.000 0.809 135 L CB -0.353 41.651 42.059 -0.092 0.000 0.933 135 L HN 1.134 nan 8.230 nan 0.000 0.449 136 G N 0.988 109.696 108.800 -0.154 0.000 2.153 136 G HA2 -0.306 3.670 3.960 0.026 0.000 0.252 136 G HA3 -0.306 3.670 3.960 0.026 0.000 0.252 136 G C 0.016 174.787 174.900 -0.214 0.000 0.994 136 G CA 0.292 45.292 45.100 -0.168 0.000 0.698 136 G HN 0.218 nan 8.290 nan 0.000 0.521 137 L N 1.015 122.097 121.223 -0.235 0.000 2.360 137 L HA 0.718 5.074 4.340 0.026 0.000 0.276 137 L C 0.510 177.222 176.870 -0.262 0.000 1.121 137 L CA 0.132 54.785 54.840 -0.312 0.000 0.845 137 L CB 0.851 42.700 42.059 -0.351 0.000 1.143 137 L HN 0.800 nan 8.230 nan 0.000 0.452 138 A N 6.180 128.841 122.820 -0.264 0.000 2.271 138 A HA 0.732 5.068 4.320 0.026 0.000 0.317 138 A C -0.824 176.617 177.584 -0.239 0.000 1.245 138 A CA -0.101 51.806 52.037 -0.216 0.000 0.857 138 A CB 0.858 19.745 19.000 -0.189 0.000 1.175 138 A HN 1.086 nan 8.150 nan 0.000 0.512 139 V N 0.136 119.922 119.914 -0.213 0.000 3.114 139 V HA 0.799 4.935 4.120 0.026 0.000 0.308 139 V C -3.001 173.004 176.094 -0.148 0.000 1.168 139 V CA -2.368 59.796 62.300 -0.228 0.000 1.015 139 V CB 1.192 32.931 31.823 -0.140 0.000 1.050 139 V HN 0.647 nan 8.190 nan 0.000 0.433 140 P HA 0.432 nan 4.420 nan 0.000 0.271 140 P C -0.045 177.246 177.300 -0.016 0.000 1.244 140 P CA 0.148 63.153 63.100 -0.159 0.000 0.793 140 P CB 0.242 31.584 31.700 -0.597 0.000 0.984 141 A N 2.204 125.044 122.820 0.034 0.000 2.448 141 A HA 0.235 4.571 4.320 0.026 0.000 0.239 141 A C -1.408 176.218 177.584 0.069 0.000 1.080 141 A CA -0.654 51.416 52.037 0.056 0.000 0.779 141 A CB -1.158 17.874 19.000 0.052 0.000 1.026 141 A HN 0.422 nan 8.150 nan 0.000 0.499 142 P HA -0.043 nan 4.420 nan 0.000 0.231 142 P C 0.898 178.150 177.300 -0.079 0.000 1.158 142 P CA 1.520 64.650 63.100 0.049 0.000 0.763 142 P CB -0.163 31.581 31.700 0.072 0.000 0.805 143 T N -4.553 109.921 114.554 -0.133 0.000 3.324 143 T HA 0.120 4.486 4.350 0.026 0.000 0.250 143 T C -0.025 174.237 174.700 -0.731 0.000 1.059 143 T CA -0.399 61.447 62.100 -0.424 0.000 0.951 143 T CB -1.193 67.617 68.868 -0.098 0.000 1.030 143 T HN -0.069 nan 8.240 nan 0.000 0.576 144 F N 2.728 122.315 119.950 -0.605 0.000 2.385 144 F HA 0.576 5.115 4.527 0.021 0.000 0.360 144 F C -0.843 174.706 175.800 -0.419 0.000 1.122 144 F CA -1.655 56.091 58.000 -0.422 0.000 1.090 144 F CB 0.569 39.453 39.000 -0.194 0.000 1.150 144 F HN 0.047 nan 8.300 nan 0.000 0.472 145 Y N 3.756 123.912 120.300 -0.239 0.000 2.596 145 Y HA 0.357 4.922 4.550 0.025 0.000 0.326 145 Y C 0.990 176.799 175.900 -0.152 0.000 1.167 145 Y CA -1.011 57.042 58.100 -0.078 0.000 1.246 145 Y CB 0.336 38.814 38.460 0.029 0.000 1.347 145 Y HN 0.273 nan 8.280 nan 0.000 0.515 146 V N 0.134 120.135 119.914 0.146 0.000 2.490 146 V HA -0.268 3.868 4.120 0.026 0.000 0.250 146 V C 1.917 178.067 176.094 0.093 0.000 1.061 146 V CA 2.409 64.695 62.300 -0.023 0.000 1.064 146 V CB -1.017 30.546 31.823 -0.432 0.000 0.670 146 V HN 0.930 nan 8.190 nan 0.000 0.461 147 S N -0.268 115.581 115.700 0.248 0.000 2.399 147 S HA -0.237 4.249 4.470 0.026 0.000 0.231 147 S C 1.633 176.198 174.600 -0.058 0.000 1.022 147 S CA 1.526 59.787 58.200 0.102 0.000 0.983 147 S CB -0.463 62.724 63.200 -0.022 0.000 0.803 147 S HN 0.619 nan 8.310 nan 0.000 0.480 148 D N 1.624 121.909 120.400 -0.192 0.000 2.117 148 D HA -0.017 4.639 4.640 0.026 0.000 0.198 148 D C 2.204 178.353 176.300 -0.251 0.000 0.982 148 D CA 1.029 54.780 54.000 -0.415 0.000 0.828 148 D CB -0.472 39.653 40.800 -1.125 0.000 0.967 148 D HN 0.317 nan 8.370 nan 0.000 0.464 149 V N 1.565 121.358 119.914 -0.202 0.000 2.282 149 V HA -0.262 3.874 4.120 0.026 0.000 0.249 149 V C 2.525 178.655 176.094 0.059 0.000 1.057 149 V CA 1.907 64.246 62.300 0.065 0.000 1.032 149 V CB -0.529 31.337 31.823 0.072 0.000 0.645 149 V HN 0.243 nan 8.190 nan 0.000 0.447 150 E N 0.296 120.510 120.200 0.024 0.000 2.058 150 E HA -0.278 4.088 4.350 0.026 0.000 0.194 150 E C 2.070 178.664 176.600 -0.009 0.000 0.997 150 E CA 1.709 58.129 56.400 0.033 0.000 0.801 150 E CB -0.100 29.628 29.700 0.047 0.000 0.746 150 E HN 0.630 nan 8.360 nan 0.000 0.450 151 N N -0.419 118.228 118.700 -0.089 0.000 2.120 151 N HA -0.155 4.601 4.740 0.026 0.000 0.188 151 N C 1.534 176.907 175.510 -0.228 0.000 1.024 151 N CA 1.218 54.140 53.050 -0.213 0.000 0.852 151 N CB -0.421 37.835 38.487 -0.385 0.000 1.003 151 N HN 0.327 nan 8.380 nan 0.000 0.424 152 Y N 0.115 120.426 120.300 0.018 0.000 2.397 152 Y HA 0.110 4.673 4.550 0.021 0.000 0.292 152 Y C 2.292 178.245 175.900 0.089 0.000 1.115 152 Y CA 0.180 58.328 58.100 0.079 0.000 1.208 152 Y CB -0.173 38.344 38.460 0.096 0.000 1.046 152 Y HN -0.184 nan 8.280 nan 0.000 0.552 153 V N -1.056 118.973 119.914 0.192 0.000 2.346 153 V HA 0.199 4.335 4.120 0.026 0.000 0.244 153 V C 0.876 177.035 176.094 0.109 0.000 1.037 153 V CA 1.326 63.716 62.300 0.149 0.000 1.029 153 V CB -0.807 31.085 31.823 0.114 0.000 0.663 153 V HN 0.486 nan 8.190 nan 0.000 0.454 154 G N 0.365 109.208 108.800 0.072 0.000 3.326 154 G HA2 -0.030 3.946 3.960 0.026 0.000 0.681 154 G HA3 -0.030 3.946 3.960 0.026 0.000 0.681 154 G C -1.909 173.019 174.900 0.046 0.000 1.255 154 G CA -0.147 44.981 45.100 0.048 0.000 0.976 154 G HN 0.117 nan 8.290 nan 0.000 0.563 155 P HA -0.048 nan 4.420 nan 0.000 0.222 155 P C 1.078 178.407 177.300 0.048 0.000 1.147 155 P CA 1.160 64.286 63.100 0.043 0.000 0.790 155 P CB 0.378 32.094 31.700 0.027 0.000 0.780 156 E N -0.485 119.739 120.200 0.040 0.000 2.478 156 E HA -0.003 4.362 4.350 0.026 0.000 0.194 156 E C 1.007 177.632 176.600 0.042 0.000 1.045 156 E CA -0.117 56.306 56.400 0.039 0.000 0.868 156 E CB -0.325 29.393 29.700 0.030 0.000 0.885 156 E HN 0.272 nan 8.360 nan 0.000 0.505 157 R N 1.571 122.099 120.500 0.048 0.000 2.538 157 R HA 0.010 4.366 4.340 0.026 0.000 0.282 157 R C 0.136 176.462 176.300 0.043 0.000 1.009 157 R CA 0.171 56.299 56.100 0.048 0.000 1.063 157 R CB 0.407 30.742 30.300 0.058 0.000 0.945 157 R HN -0.208 nan 8.270 nan 0.000 0.414 158 S N 3.505 119.226 115.700 0.035 0.000 2.549 158 S HA 0.383 4.869 4.470 0.026 0.000 0.279 158 S C -0.484 174.128 174.600 0.020 0.000 1.321 158 S CA -0.324 57.892 58.200 0.028 0.000 1.054 158 S CB 0.444 63.657 63.200 0.022 0.000 0.899 158 S HN 0.489 nan 8.310 nan 0.000 0.497 159 V N 2.196 122.115 119.914 0.007 0.000 2.925 159 V HA 0.626 4.762 4.120 0.026 0.000 0.311 159 V C -0.976 175.093 176.094 -0.040 0.000 1.104 159 V CA -1.189 61.098 62.300 -0.021 0.000 0.954 159 V CB 1.995 33.784 31.823 -0.056 0.000 1.022 159 V HN 0.700 nan 8.190 nan 0.000 0.427 160 D N 2.234 122.603 120.400 -0.051 0.000 2.308 160 D HA 0.561 5.217 4.640 0.026 0.000 0.251 160 D C -0.498 175.738 176.300 -0.107 0.000 1.127 160 D CA 0.147 54.112 54.000 -0.058 0.000 0.876 160 D CB 2.094 42.867 40.800 -0.044 0.000 1.176 160 D HN 0.514 nan 8.370 nan 0.000 0.446 161 V N 2.253 122.114 119.914 -0.088 0.000 2.588 161 V HA 0.246 4.381 4.120 0.026 0.000 0.304 161 V C 0.199 176.256 176.094 -0.062 0.000 1.042 161 V CA -0.646 61.591 62.300 -0.104 0.000 0.877 161 V CB 2.234 34.023 31.823 -0.056 0.000 0.996 161 V HN 0.480 nan 8.190 nan 0.000 0.425 162 T N 3.399 117.919 114.554 -0.057 0.000 2.744 162 T HA 0.192 4.557 4.350 0.026 0.000 0.291 162 T C -0.262 174.430 174.700 -0.013 0.000 0.957 162 T CA -0.136 61.944 62.100 -0.034 0.000 1.002 162 T CB 0.684 69.530 68.868 -0.038 0.000 0.919 162 T HN 0.714 nan 8.240 nan 0.000 0.468 163 D N 3.872 124.261 120.400 -0.019 0.000 2.393 163 D HA 0.102 4.758 4.640 0.026 0.000 0.232 163 D C 1.206 177.509 176.300 0.005 0.000 1.192 163 D CA -0.294 53.698 54.000 -0.014 0.000 0.882 163 D CB 0.957 41.742 40.800 -0.026 0.000 1.038 163 D HN 0.194 nan 8.370 nan 0.000 0.499 164 V N 3.660 123.593 119.914 0.031 0.000 2.343 164 V HA -0.268 3.868 4.120 0.026 0.000 0.247 164 V C 2.573 178.688 176.094 0.034 0.000 1.051 164 V CA 2.424 64.755 62.300 0.053 0.000 1.036 164 V CB -0.805 31.076 31.823 0.096 0.000 0.654 164 V HN 0.719 nan 8.190 nan 0.000 0.451 165 T N -1.704 112.865 114.554 0.025 0.000 2.867 165 T HA -0.170 4.196 4.350 0.026 0.000 0.268 165 T C 1.754 176.446 174.700 -0.013 0.000 1.057 165 T CA 1.150 63.254 62.100 0.008 0.000 1.136 165 T CB -0.217 68.661 68.868 0.016 0.000 0.874 165 T HN 0.306 nan 8.240 nan 0.000 0.466 166 K N 0.365 120.757 120.400 -0.013 0.000 2.361 166 K HA 0.224 4.559 4.320 0.026 0.000 0.196 166 K C 0.881 177.463 176.600 -0.031 0.000 1.039 166 K CA 0.120 56.393 56.287 -0.023 0.000 1.001 166 K CB -0.036 32.452 32.500 -0.021 0.000 0.795 166 K HN 0.127 nan 8.250 nan 0.000 0.495 167 Q N -1.720 118.068 119.800 -0.021 0.000 2.494 167 Q HA -0.217 4.139 4.340 0.026 0.000 0.266 167 Q C -0.345 175.640 176.000 -0.024 0.000 1.053 167 Q CA 1.755 57.547 55.803 -0.018 0.000 1.029 167 Q CB -2.654 26.064 28.738 -0.033 0.000 1.423 167 Q HN 0.451 nan 8.270 nan 0.000 0.516 168 K N 0.486 120.871 120.400 -0.024 0.000 2.166 168 K HA 0.604 4.940 4.320 0.026 0.000 0.245 168 K C -0.247 176.337 176.600 -0.027 0.000 0.967 168 K CA -0.368 55.904 56.287 -0.026 0.000 0.863 168 K CB 1.087 33.572 32.500 -0.025 0.000 1.107 168 K HN 0.051 nan 8.250 nan 0.000 0.436 169 D N -0.414 119.969 120.400 -0.028 0.000 2.340 169 D HA 0.694 5.350 4.640 0.026 0.000 0.240 169 D C -0.080 176.205 176.300 -0.026 0.000 1.001 169 D CA -0.201 53.780 54.000 -0.031 0.000 0.888 169 D CB 1.387 42.166 40.800 -0.035 0.000 1.310 169 D HN 0.964 nan 8.370 nan 0.000 0.474 170 C N -1.124 118.160 119.300 -0.027 0.000 3.336 170 C HA 0.712 5.188 4.460 0.026 0.000 0.339 170 C C -1.058 173.921 174.990 -0.018 0.000 1.468 170 C CA -0.922 58.084 59.018 -0.019 0.000 1.287 170 C CB 1.573 29.303 27.740 -0.017 0.000 1.682 170 C HN 0.472 nan 8.230 nan 0.000 0.451 171 K N 0.984 121.379 120.400 -0.008 0.000 2.208 171 K HA 0.880 5.216 4.320 0.026 0.000 0.247 171 K C -0.726 175.881 176.600 0.011 0.000 0.953 171 K CA -0.322 55.964 56.287 -0.002 0.000 0.837 171 K CB 1.963 34.463 32.500 0.001 0.000 1.131 171 K HN 0.964 nan 8.250 nan 0.000 0.431 172 M N -1.115 118.498 119.600 0.021 0.000 2.790 172 M HA 0.406 4.902 4.480 0.026 0.000 0.272 172 M C -1.614 174.718 176.300 0.054 0.000 1.168 172 M CA -1.140 54.186 55.300 0.043 0.000 0.829 172 M CB 1.502 34.141 32.600 0.065 0.000 1.675 172 M HN 0.177 nan 8.290 nan 0.000 0.505 173 K N 0.717 121.155 120.400 0.063 0.000 2.319 173 K HA 0.202 4.538 4.320 0.026 0.000 0.265 173 K C 0.644 177.307 176.600 0.104 0.000 1.000 173 K CA -0.475 55.853 56.287 0.068 0.000 0.943 173 K CB 0.975 33.511 32.500 0.060 0.000 0.950 173 K HN 0.614 nan 8.250 nan 0.000 0.485 174 L N 4.170 125.452 121.223 0.099 0.000 2.046 174 L HA -0.207 4.149 4.340 0.026 0.000 0.208 174 L C 2.119 179.099 176.870 0.182 0.000 1.077 174 L CA 1.802 56.725 54.840 0.138 0.000 0.747 174 L CB -0.525 41.594 42.059 0.101 0.000 0.896 174 L HN 0.682 nan 8.230 nan 0.000 0.432 175 K N -0.678 119.798 120.400 0.126 0.000 2.113 175 K HA -0.284 4.052 4.320 0.026 0.000 0.208 175 K C 2.002 178.683 176.600 0.136 0.000 1.047 175 K CA 2.024 58.380 56.287 0.115 0.000 0.928 175 K CB -0.696 31.848 32.500 0.073 0.000 0.716 175 K HN 0.571 nan 8.250 nan 0.000 0.446 176 E N 0.306 120.589 120.200 0.139 0.000 2.072 176 E HA -0.191 4.175 4.350 0.026 0.000 0.191 176 E C 1.863 178.582 176.600 0.197 0.000 0.985 176 E CA 0.980 57.465 56.400 0.141 0.000 0.801 176 E CB -0.178 29.592 29.700 0.116 0.000 0.750 176 E HN 0.438 nan 8.360 nan 0.000 0.452 177 F N 0.728 120.745 119.950 0.111 0.000 2.134 177 F HA -0.195 4.350 4.527 0.030 0.000 0.299 177 F C 1.998 177.949 175.800 0.252 0.000 1.097 177 F CA 1.236 59.333 58.000 0.163 0.000 1.264 177 F CB -0.337 38.724 39.000 0.101 0.000 1.001 177 F HN -0.117 nan 8.300 nan 0.000 0.479 178 V N 0.449 120.494 119.914 0.219 0.000 2.332 178 V HA -0.322 3.814 4.120 0.026 0.000 0.248 178 V C 2.233 178.444 176.094 0.195 0.000 1.055 178 V CA 2.252 64.659 62.300 0.178 0.000 1.038 178 V CB -0.733 31.236 31.823 0.243 0.000 0.651 178 V HN 0.341 nan 8.190 nan 0.000 0.450 179 D N -1.049 119.443 120.400 0.153 0.000 2.104 179 D HA -0.227 4.429 4.640 0.026 0.000 0.194 179 D C 1.964 178.311 176.300 0.078 0.000 0.994 179 D CA 1.776 55.849 54.000 0.122 0.000 0.830 179 D CB -0.178 40.679 40.800 0.097 0.000 0.959 179 D HN 0.625 nan 8.370 nan 0.000 0.452 180 Y N 0.148 120.397 120.300 -0.085 0.000 2.145 180 Y HA -0.307 4.259 4.550 0.026 0.000 0.286 180 Y C 2.278 178.045 175.900 -0.221 0.000 1.145 180 Y CA 1.718 59.724 58.100 -0.157 0.000 1.148 180 Y CB -0.919 37.415 38.460 -0.210 0.000 0.981 180 Y HN 0.004 nan 8.280 nan 0.000 0.507 181 Y N -0.253 119.651 120.300 -0.659 0.000 2.151 181 Y HA -0.331 4.237 4.550 0.030 0.000 0.284 181 Y C 1.545 177.068 175.900 -0.629 0.000 1.166 181 Y CA 2.216 59.834 58.100 -0.802 0.000 1.163 181 Y CB -0.801 37.231 38.460 -0.712 0.000 0.974 181 Y HN 0.254 nan 8.280 nan 0.000 0.511 182 Y N 0.148 120.320 120.300 -0.212 0.000 2.490 182 Y HA 0.106 4.670 4.550 0.023 0.000 0.281 182 Y C 1.584 177.343 175.900 -0.236 0.000 1.174 182 Y CA 0.213 58.191 58.100 -0.204 0.000 1.295 182 Y CB -0.503 37.924 38.460 -0.055 0.000 1.062 182 Y HN 0.051 nan 8.280 nan 0.000 0.522 183 S N -0.771 114.827 115.700 -0.169 0.000 2.589 183 S HA 0.060 4.545 4.470 0.026 0.000 0.265 183 S C 1.333 175.821 174.600 -0.188 0.000 1.342 183 S CA 0.214 58.324 58.200 -0.150 0.000 1.005 183 S CB 1.308 64.418 63.200 -0.149 0.000 0.909 183 S HN 0.367 nan 8.310 nan 0.000 0.555 184 T N -2.011 112.468 114.554 -0.125 0.000 3.087 184 T HA 0.221 4.587 4.350 0.026 0.000 0.237 184 T C 1.186 175.824 174.700 -0.103 0.000 0.990 184 T CA 0.383 62.413 62.100 -0.117 0.000 1.160 184 T CB -1.555 67.266 68.868 -0.079 0.000 0.923 184 T HN 1.008 nan 8.240 nan 0.000 0.442 185 N N 1.895 120.551 118.700 -0.073 0.000 2.543 185 N HA 0.237 4.993 4.740 0.026 0.000 0.289 185 N C 0.037 175.515 175.510 -0.054 0.000 1.223 185 N CA -0.170 52.849 53.050 -0.051 0.000 1.080 185 N CB -0.812 37.659 38.487 -0.028 0.000 1.450 185 N HN 0.385 nan 8.380 nan 0.000 0.501 186 R N 0.905 121.357 120.500 -0.079 0.000 2.287 186 R HA 0.307 4.663 4.340 0.026 0.000 0.327 186 R C 1.411 177.719 176.300 0.013 0.000 1.109 186 R CA 0.156 56.207 56.100 -0.082 0.000 1.013 186 R CB 0.598 30.771 30.300 -0.212 0.000 1.126 186 R HN 0.660 nan 8.270 nan 0.000 0.503 187 K N 3.550 123.993 120.400 0.073 0.000 1.997 187 K HA 0.007 4.343 4.320 0.026 0.000 0.212 187 K C 0.935 177.599 176.600 0.107 0.000 1.033 187 K CA 0.844 57.174 56.287 0.072 0.000 0.950 187 K CB -0.429 32.107 32.500 0.060 0.000 0.751 187 K HN 0.505 nan 8.250 nan 0.000 0.444 188 R N -0.202 120.383 120.500 0.141 0.000 2.811 188 R HA 0.309 4.665 4.340 0.026 0.000 0.265 188 R C -0.360 176.052 176.300 0.186 0.000 1.026 188 R CA -0.011 56.153 56.100 0.108 0.000 1.142 188 R CB 0.648 30.951 30.300 0.006 0.000 1.027 188 R HN 0.259 nan 8.270 nan 0.000 0.465 189 V N 4.298 124.285 119.914 0.123 0.000 2.311 189 V HA 0.322 4.458 4.120 0.026 0.000 0.275 189 V C -0.246 175.923 176.094 0.125 0.000 1.022 189 V CA -0.429 61.972 62.300 0.168 0.000 0.830 189 V CB 0.554 32.452 31.823 0.124 0.000 1.012 189 V HN 0.452 nan 8.190 nan 0.000 0.452 190 L N 5.325 126.660 121.223 0.187 0.000 2.381 190 L HA 0.711 5.067 4.340 0.026 0.000 0.268 190 L C -0.548 176.544 176.870 0.370 0.000 0.997 190 L CA -0.655 54.261 54.840 0.126 0.000 0.818 190 L CB 2.386 44.319 42.059 -0.209 0.000 1.310 190 L HN 0.768 nan 8.230 nan 0.000 0.416 191 N N 1.082 119.915 118.700 0.222 0.000 2.321 191 N HA 0.595 5.351 4.740 0.026 0.000 0.290 191 N C -1.467 173.963 175.510 -0.134 0.000 1.212 191 N CA -0.752 52.391 53.050 0.155 0.000 0.767 191 N CB 2.156 40.701 38.487 0.097 0.000 1.494 191 N HN 0.199 nan 8.380 nan 0.000 0.479 192 V N 0.967 120.704 119.914 -0.295 0.000 2.357 192 V HA 0.462 4.598 4.120 0.026 0.000 0.284 192 V C 0.557 176.553 176.094 -0.162 0.000 1.018 192 V CA -0.219 61.860 62.300 -0.368 0.000 0.841 192 V CB 0.824 32.289 31.823 -0.596 0.000 0.991 192 V HN 1.044 nan 8.190 nan 0.000 0.437 193 T N -0.618 113.864 114.554 -0.119 0.000 3.043 193 T HA 0.108 4.474 4.350 0.026 0.000 0.272 193 T C 0.616 175.250 174.700 -0.109 0.000 0.990 193 T CA 0.113 62.162 62.100 -0.084 0.000 0.897 193 T CB -0.164 68.655 68.868 -0.083 0.000 1.111 193 T HN 0.600 nan 8.240 nan 0.000 0.529 194 N N 0.899 119.564 118.700 -0.058 0.000 2.466 194 N HA 0.139 4.895 4.740 0.026 0.000 0.272 194 N C -0.499 175.137 175.510 0.210 0.000 1.455 194 N CA -0.563 52.490 53.050 0.004 0.000 0.875 194 N CB 0.060 38.525 38.487 -0.037 0.000 1.372 194 N HN 0.293 nan 8.380 nan 0.000 0.492 195 L N 1.398 122.740 121.223 0.199 0.000 2.363 195 L HA 0.399 4.754 4.340 0.026 0.000 0.286 195 L C 0.055 177.096 176.870 0.284 0.000 1.106 195 L CA 0.259 55.215 54.840 0.193 0.000 0.859 195 L CB 0.089 42.222 42.059 0.123 0.000 1.223 195 L HN 0.100 nan 8.230 nan 0.000 0.446 196 E N 4.779 125.050 120.200 0.118 0.000 2.167 196 E HA 0.113 4.479 4.350 0.026 0.000 0.284 196 E C -0.434 176.135 176.600 -0.052 0.000 1.016 196 E CA -0.278 56.005 56.400 -0.196 0.000 0.817 196 E CB 0.685 30.100 29.700 -0.476 0.000 1.080 196 E HN 0.602 nan 8.360 nan 0.000 0.397 197 F N 1.798 121.684 119.950 -0.106 0.000 2.698 197 F HA 0.351 4.886 4.527 0.012 0.000 0.304 197 F C 1.249 177.024 175.800 -0.042 0.000 1.108 197 F CA -0.587 57.396 58.000 -0.029 0.000 1.263 197 F CB 0.197 39.224 39.000 0.044 0.000 1.013 197 F HN 0.138 nan 8.300 nan 0.000 0.532 198 S N 1.186 116.673 115.700 -0.354 0.000 2.419 198 S HA -0.199 4.287 4.470 0.026 0.000 0.235 198 S C 1.408 175.953 174.600 -0.090 0.000 1.019 198 S CA 1.785 59.825 58.200 -0.267 0.000 0.982 198 S CB -0.433 62.587 63.200 -0.299 0.000 0.789 198 S HN 0.701 nan 8.310 nan 0.000 0.490 199 D N 1.165 121.542 120.400 -0.040 0.000 2.358 199 D HA 0.040 4.696 4.640 0.026 0.000 0.224 199 D C 0.648 176.986 176.300 0.064 0.000 1.123 199 D CA 0.013 54.015 54.000 0.004 0.000 0.833 199 D CB -0.423 40.372 40.800 -0.008 0.000 0.946 199 D HN 0.412 nan 8.370 nan 0.000 0.505 200 T N -3.860 110.769 114.554 0.125 0.000 2.910 200 T HA 0.418 4.783 4.350 0.026 0.000 0.287 200 T C 1.083 175.906 174.700 0.204 0.000 1.050 200 T CA -0.927 61.277 62.100 0.174 0.000 1.011 200 T CB 2.203 71.209 68.868 0.231 0.000 1.195 200 T HN -0.192 nan 8.240 nan 0.000 0.540 201 R N -0.308 120.331 120.500 0.231 0.000 2.159 201 R HA -0.011 4.345 4.340 0.026 0.000 0.237 201 R C 2.161 178.684 176.300 0.372 0.000 1.131 201 R CA 1.263 57.534 56.100 0.286 0.000 0.982 201 R CB -0.430 30.085 30.300 0.359 0.000 0.868 201 R HN 0.653 nan 8.270 nan 0.000 0.453 202 M N 0.299 120.134 119.600 0.393 0.000 2.557 202 M HA -0.109 4.387 4.480 0.026 0.000 0.259 202 M C 2.123 178.696 176.300 0.456 0.000 1.086 202 M CA 0.936 56.458 55.300 0.369 0.000 1.096 202 M CB 0.073 32.718 32.600 0.075 0.000 1.424 202 M HN 0.034 nan 8.290 nan 0.000 0.488 203 S N 0.058 116.011 115.700 0.422 0.000 2.383 203 S HA -0.157 4.329 4.470 0.026 0.000 0.229 203 S C 1.836 176.505 174.600 0.115 0.000 1.030 203 S CA 2.005 60.371 58.200 0.277 0.000 1.002 203 S CB -0.316 62.932 63.200 0.080 0.000 0.829 203 S HN 0.763 nan 8.310 nan 0.000 0.467 204 S N -0.261 115.453 115.700 0.024 0.000 2.507 204 S HA 0.058 4.544 4.470 0.026 0.000 0.235 204 S C 1.334 175.777 174.600 -0.262 0.000 0.988 204 S CA 0.514 58.620 58.200 -0.156 0.000 0.944 204 S CB -0.768 62.285 63.200 -0.245 0.000 0.762 204 S HN 0.560 nan 8.310 nan 0.000 0.526 205 F N 1.556 121.402 119.950 -0.172 0.000 2.615 205 F HA 0.326 4.866 4.527 0.022 0.000 0.297 205 F C 0.602 176.211 175.800 -0.318 0.000 1.124 205 F CA 0.027 57.849 58.000 -0.296 0.000 1.451 205 F CB 0.288 38.998 39.000 -0.483 0.000 1.103 205 F HN 0.037 nan 8.300 nan 0.000 0.569 206 V N 0.480 120.356 119.914 -0.063 0.000 2.588 206 V HA 0.379 4.515 4.120 0.026 0.000 0.304 206 V C -0.657 175.355 176.094 -0.135 0.000 1.042 206 V CA -0.855 61.352 62.300 -0.155 0.000 0.877 206 V CB 2.089 33.821 31.823 -0.152 0.000 0.996 206 V HN -0.164 nan 8.190 nan 0.000 0.425 207 E N 4.621 124.708 120.200 -0.188 0.000 2.224 207 E HA 0.468 4.834 4.350 0.026 0.000 0.265 207 E C -2.773 173.635 176.600 -0.320 0.000 0.878 207 E CA -2.110 54.164 56.400 -0.210 0.000 0.759 207 E CB 2.669 32.248 29.700 -0.202 0.000 1.164 207 E HN 0.350 nan 8.360 nan 0.000 0.414 208 P HA 0.111 nan 4.420 nan 0.000 0.270 208 P C -2.476 174.420 177.300 -0.674 0.000 1.223 208 P CA -1.036 61.630 63.100 -0.723 0.000 0.785 208 P CB -0.235 31.211 31.700 -0.423 0.000 0.923 209 P HA -0.054 nan 4.420 nan 0.000 0.267 209 P C 0.408 177.484 177.300 -0.373 0.000 1.200 209 P CA 0.524 63.331 63.100 -0.487 0.000 0.772 209 P CB 0.236 31.730 31.700 -0.342 0.000 0.855 210 D N 1.634 121.867 120.400 -0.278 0.000 2.158 210 D HA -0.188 4.468 4.640 0.026 0.000 0.197 210 D C 1.601 177.756 176.300 -0.242 0.000 0.995 210 D CA 1.313 55.174 54.000 -0.232 0.000 0.846 210 D CB -0.403 40.285 40.800 -0.186 0.000 0.941 210 D HN 0.294 nan 8.370 nan 0.000 0.456 211 I N 0.402 120.809 120.570 -0.270 0.000 2.315 211 I HA -0.205 3.981 4.170 0.026 0.000 0.248 211 I C 2.101 178.014 176.117 -0.340 0.000 1.117 211 I CA 0.839 61.963 61.300 -0.292 0.000 1.404 211 I CB -0.090 37.682 38.000 -0.378 0.000 1.071 211 I HN -0.183 nan 8.210 nan 0.000 0.419 212 V N 0.673 120.330 119.914 -0.429 0.000 2.295 212 V HA -0.305 3.831 4.120 0.026 0.000 0.246 212 V C 2.527 178.360 176.094 -0.436 0.000 1.049 212 V CA 2.081 63.975 62.300 -0.678 0.000 1.024 212 V CB -0.857 30.542 31.823 -0.706 0.000 0.648 212 V HN 0.388 nan 8.190 nan 0.000 0.447 213 K N 0.011 120.231 120.400 -0.300 0.000 2.057 213 K HA -0.180 4.156 4.320 0.026 0.000 0.207 213 K C 2.238 178.751 176.600 -0.146 0.000 1.049 213 K CA 1.445 57.617 56.287 -0.192 0.000 0.931 213 K CB -0.215 32.178 32.500 -0.178 0.000 0.714 213 K HN 0.410 nan 8.250 nan 0.000 0.440 214 K N 0.567 120.877 120.400 -0.150 0.000 2.147 214 K HA -0.076 4.260 4.320 0.026 0.000 0.205 214 K C 1.961 178.535 176.600 -0.043 0.000 1.049 214 K CA 0.982 57.210 56.287 -0.098 0.000 0.936 214 K CB 0.028 32.469 32.500 -0.098 0.000 0.722 214 K HN 0.104 nan 8.250 nan 0.000 0.446 215 L N 0.358 121.556 121.223 -0.042 0.000 2.307 215 L HA 0.023 4.378 4.340 0.026 0.000 0.211 215 L C 1.157 178.179 176.870 0.253 0.000 1.099 215 L CA -0.163 54.747 54.840 0.118 0.000 0.816 215 L CB 0.123 42.263 42.059 0.134 0.000 0.952 215 L HN -0.009 nan 8.230 nan 0.000 0.455 216 S N -0.411 115.378 115.700 0.149 0.000 2.515 216 S HA -0.085 4.401 4.470 0.026 0.000 0.285 216 S C 0.821 175.599 174.600 0.296 0.000 1.265 216 S CA -0.445 57.916 58.200 0.269 0.000 1.079 216 S CB 0.294 63.585 63.200 0.153 0.000 0.877 216 S HN 0.213 nan 8.310 nan 0.000 0.493 217 W N 4.126 125.555 121.300 0.215 0.000 2.358 217 W HA -0.073 4.602 4.660 0.025 0.000 0.303 217 W C 2.223 178.849 176.519 0.178 0.000 1.208 217 W CA 0.479 57.948 57.345 0.206 0.000 1.274 217 W CB -1.481 28.194 29.460 0.358 0.000 1.138 217 W HN 0.600 nan 8.180 nan 0.000 0.515 218 V N 0.078 120.277 119.914 0.475 0.000 2.307 218 V HA -0.272 3.864 4.120 0.026 0.000 0.245 218 V C 2.155 178.348 176.094 0.164 0.000 1.045 218 V CA 2.338 64.852 62.300 0.357 0.000 1.024 218 V CB -0.925 31.025 31.823 0.212 0.000 0.651 218 V HN 0.031 nan 8.190 nan 0.000 0.449 219 E N 0.641 120.887 120.200 0.077 0.000 2.110 219 E HA -0.188 4.177 4.350 0.026 0.000 0.193 219 E C 1.994 178.542 176.600 -0.085 0.000 0.988 219 E CA 1.677 58.065 56.400 -0.020 0.000 0.804 219 E CB -0.172 29.501 29.700 -0.045 0.000 0.745 219 E HN 0.623 nan 8.360 nan 0.000 0.458 220 N N -1.436 117.131 118.700 -0.221 0.000 2.402 220 N HA -0.044 4.712 4.740 0.026 0.000 0.174 220 N C 0.538 175.817 175.510 -0.385 0.000 1.027 220 N CA 0.782 53.543 53.050 -0.483 0.000 0.891 220 N CB 0.248 38.141 38.487 -0.989 0.000 1.016 220 N HN 0.267 nan 8.380 nan 0.000 0.439 221 Y N -1.725 118.616 120.300 0.068 0.000 2.432 221 Y HA 0.245 4.811 4.550 0.027 0.000 0.252 221 Y C 0.363 176.215 175.900 -0.080 0.000 1.097 221 Y CA -1.126 56.979 58.100 0.009 0.000 1.250 221 Y CB 0.025 38.484 38.460 -0.002 0.000 1.245 221 Y HN 0.057 nan 8.280 nan 0.000 0.522 222 W N 6.793 128.013 121.300 -0.132 0.000 2.342 222 W HA 0.335 5.014 4.660 0.032 0.000 0.310 222 W C -2.689 173.638 176.519 -0.320 0.000 1.128 222 W CA -2.742 54.344 57.345 -0.432 0.000 1.322 222 W CB 0.865 30.241 29.460 -0.141 0.000 1.251 222 W HN -0.042 nan 8.180 nan 0.000 0.439 223 P HA -0.015 nan 4.420 nan 0.000 0.271 223 P C 0.531 177.917 177.300 0.143 0.000 1.218 223 P CA 0.338 63.428 63.100 -0.015 0.000 0.780 223 P CB 1.347 33.013 31.700 -0.056 0.000 0.901 224 D N 1.252 121.714 120.400 0.102 0.000 2.178 224 D HA -0.151 4.505 4.640 0.026 0.000 0.201 224 D C 0.995 177.360 176.300 0.108 0.000 0.980 224 D CA 1.452 55.512 54.000 0.099 0.000 0.842 224 D CB -0.279 40.552 40.800 0.051 0.000 0.948 224 D HN 0.553 nan 8.370 nan 0.000 0.472 225 D N 0.183 120.642 120.400 0.098 0.000 2.328 225 D HA 0.123 4.779 4.640 0.026 0.000 0.226 225 D C 0.412 176.786 176.300 0.125 0.000 1.066 225 D CA -0.228 53.830 54.000 0.098 0.000 0.861 225 D CB -0.495 40.353 40.800 0.080 0.000 0.912 225 D HN -0.017 nan 8.370 nan 0.000 0.521 226 A N 0.498 123.416 122.820 0.163 0.000 2.561 226 A HA 0.146 4.482 4.320 0.026 0.000 0.234 226 A C 1.292 178.991 177.584 0.191 0.000 1.055 226 A CA -0.159 51.992 52.037 0.190 0.000 0.756 226 A CB 0.110 19.259 19.000 0.249 0.000 0.986 226 A HN 0.338 nan 8.150 nan 0.000 0.505 227 L N 1.486 122.790 121.223 0.135 0.000 2.341 227 L HA 0.079 4.435 4.340 0.026 0.000 0.214 227 L C 0.316 177.265 176.870 0.132 0.000 1.115 227 L CA 0.376 55.275 54.840 0.099 0.000 0.820 227 L CB -0.448 41.629 42.059 0.029 0.000 0.944 227 L HN 0.558 nan 8.230 nan 0.000 0.452 228 L N 0.347 121.689 121.223 0.199 0.000 2.312 228 L HA 0.438 4.794 4.340 0.026 0.000 0.281 228 L C 0.487 177.637 176.870 0.468 0.000 1.070 228 L CA -0.607 54.402 54.840 0.281 0.000 0.805 228 L CB 1.337 43.560 42.059 0.273 0.000 1.174 228 L HN -0.047 nan 8.230 nan 0.000 0.434 229 A N 3.794 126.795 122.820 0.301 0.000 2.440 229 A HA 0.222 4.558 4.320 0.026 0.000 0.251 229 A C 0.115 177.706 177.584 0.011 0.000 1.089 229 A CA -0.352 51.783 52.037 0.163 0.000 0.779 229 A CB 0.051 19.084 19.000 0.055 0.000 1.022 229 A HN 0.717 nan 8.150 nan 0.000 0.492 230 K N 2.101 122.276 120.400 -0.374 0.000 2.485 230 K HA 0.123 4.459 4.320 0.026 0.000 0.277 230 K C -2.364 173.876 176.600 -0.599 0.000 0.990 230 K CA -0.813 54.850 56.287 -1.040 0.000 0.994 230 K CB -0.073 31.923 32.500 -0.839 0.000 0.906 230 K HN 0.424 nan 8.250 nan 0.000 0.488 231 P HA -0.046 nan 4.420 nan 0.000 0.262 231 P C -0.811 176.270 177.300 -0.365 0.000 1.199 231 P CA 0.298 63.175 63.100 -0.372 0.000 0.763 231 P CB 0.323 31.790 31.700 -0.388 0.000 0.790 232 K N 3.636 123.861 120.400 -0.291 0.000 2.187 232 K HA 0.203 4.538 4.320 0.026 0.000 0.242 232 K C 0.277 176.661 176.600 -0.359 0.000 1.179 232 K CA -0.158 55.956 56.287 -0.288 0.000 1.097 232 K CB -0.501 31.875 32.500 -0.206 0.000 1.634 232 K HN 0.332 nan 8.250 nan 0.000 0.335 233 V N -0.822 118.847 119.914 -0.407 0.000 3.399 233 V HA 0.109 4.245 4.120 0.026 0.000 0.357 233 V C 0.706 176.561 176.094 -0.399 0.000 1.480 233 V CA -0.162 61.886 62.300 -0.421 0.000 1.263 233 V CB 0.371 32.058 31.823 -0.227 0.000 1.103 233 V HN 0.422 nan 8.190 nan 0.000 0.533 234 T N 0.762 115.069 114.554 -0.411 0.000 3.044 234 T HA 0.300 4.665 4.350 0.026 0.000 0.255 234 T C 0.593 175.137 174.700 -0.260 0.000 1.073 234 T CA 0.790 62.764 62.100 -0.209 0.000 1.125 234 T CB -0.035 68.742 68.868 -0.152 0.000 0.908 234 T HN 0.624 nan 8.240 nan 0.000 0.480 235 K N 1.249 121.298 120.400 -0.584 0.000 2.656 235 K HA 0.336 4.672 4.320 0.026 0.000 0.241 235 K C -1.922 174.229 176.600 -0.748 0.000 0.967 235 K CA -0.544 55.342 56.287 -0.669 0.000 0.946 235 K CB 1.499 33.330 32.500 -1.115 0.000 1.164 235 K HN 0.157 nan 8.250 nan 0.000 0.459 236 Y N 0.555 120.745 120.300 -0.182 0.000 2.387 236 Y HA 0.325 4.890 4.550 0.025 0.000 0.336 236 Y C 0.134 176.274 175.900 0.400 0.000 1.067 236 Y CA -0.908 57.211 58.100 0.032 0.000 1.114 236 Y CB 1.580 39.936 38.460 -0.174 0.000 1.208 236 Y HN 0.520 nan 8.280 nan 0.000 0.458 237 C N 5.653 125.320 119.300 0.611 0.000 2.303 237 C HA 0.796 5.272 4.460 0.026 0.000 0.326 237 C C -1.070 173.988 174.990 0.114 0.000 1.285 237 C CA -0.795 58.429 59.018 0.343 0.000 1.675 237 C CB -1.391 26.456 27.740 0.179 0.000 2.289 237 C HN 0.688 nan 8.230 nan 0.000 0.512 238 L N 7.258 128.474 121.223 -0.011 0.000 2.322 238 L HA 0.647 5.003 4.340 0.026 0.000 0.281 238 L C -0.185 176.646 176.870 -0.064 0.000 1.014 238 L CA -0.030 54.797 54.840 -0.022 0.000 0.815 238 L CB 1.494 43.571 42.059 0.030 0.000 1.247 238 L HN 0.553 nan 8.230 nan 0.000 0.421 239 I N 2.643 123.186 120.570 -0.045 0.000 2.439 239 I HA 0.399 4.585 4.170 0.026 0.000 0.283 239 I C -1.060 175.139 176.117 0.136 0.000 1.023 239 I CA -0.165 61.142 61.300 0.012 0.000 1.100 239 I CB 1.406 39.416 38.000 0.017 0.000 1.238 239 I HN 0.526 nan 8.210 nan 0.000 0.445 240 C N 6.106 125.498 119.300 0.153 0.000 2.369 240 C HA 0.572 5.048 4.460 0.026 0.000 0.322 240 C C 0.521 175.646 174.990 0.226 0.000 1.258 240 C CA -0.901 58.225 59.018 0.179 0.000 1.487 240 C CB 1.148 28.939 27.740 0.085 0.000 2.165 240 C HN 0.588 nan 8.230 nan 0.000 0.483 241 V N 1.172 121.240 119.914 0.258 0.000 3.133 241 V HA 0.386 4.522 4.120 0.026 0.000 0.305 241 V C 0.423 176.575 176.094 0.098 0.000 1.084 241 V CA -0.756 61.640 62.300 0.161 0.000 1.089 241 V CB 0.496 32.399 31.823 0.133 0.000 1.073 241 V HN 0.929 nan 8.190 nan 0.000 0.477 242 K N 1.660 122.083 120.400 0.039 0.000 2.530 242 K HA -0.072 4.264 4.320 0.026 0.000 0.280 242 K C 0.128 176.765 176.600 0.060 0.000 1.004 242 K CA 1.133 57.441 56.287 0.036 0.000 1.071 242 K CB -0.302 32.197 32.500 -0.002 0.000 0.876 242 K HN 1.008 nan 8.250 nan 0.000 0.487 243 D N 0.836 121.282 120.400 0.077 0.000 3.070 243 D HA -0.163 4.493 4.640 0.026 0.000 0.210 243 D C -0.479 175.903 176.300 0.137 0.000 1.103 243 D CA 1.094 55.154 54.000 0.100 0.000 0.980 243 D CB -1.325 39.522 40.800 0.079 0.000 1.100 243 D HN 0.471 nan 8.370 nan 0.000 0.423 244 S N -0.537 115.243 115.700 0.134 0.000 2.576 244 S HA 0.395 4.881 4.470 0.026 0.000 0.276 244 S C -0.617 174.101 174.600 0.196 0.000 1.339 244 S CA -0.317 57.971 58.200 0.146 0.000 1.039 244 S CB 0.686 63.957 63.200 0.117 0.000 0.902 244 S HN 0.280 nan 8.310 nan 0.000 0.516 245 Y N 2.243 122.571 120.300 0.047 0.000 2.421 245 Y HA 0.455 5.021 4.550 0.027 0.000 0.339 245 Y C -0.727 175.175 175.900 0.003 0.000 0.996 245 Y CA -0.473 57.654 58.100 0.045 0.000 1.046 245 Y CB 1.729 40.245 38.460 0.093 0.000 1.226 245 Y HN 0.583 nan 8.280 nan 0.000 0.445 246 T N 5.931 120.110 114.554 -0.625 0.000 2.792 246 T HA 0.199 4.565 4.350 0.026 0.000 0.280 246 T C -0.952 173.197 174.700 -0.918 0.000 0.990 246 T CA -0.568 61.204 62.100 -0.546 0.000 0.960 246 T CB 0.973 69.652 68.868 -0.314 0.000 0.939 246 T HN 0.587 nan 8.240 nan 0.000 0.439 247 D N 0.960 121.042 120.400 -0.531 0.000 2.377 247 D HA 0.259 4.915 4.640 0.026 0.000 0.245 247 D C -0.088 176.205 176.300 -0.012 0.000 1.196 247 D CA -0.849 53.017 54.000 -0.224 0.000 0.962 247 D CB 0.460 41.467 40.800 0.343 0.000 1.127 247 D HN 0.280 nan 8.370 nan 0.000 0.471 248 F N 1.820 121.927 119.950 0.261 0.000 2.608 248 F HA 0.120 4.664 4.527 0.027 0.000 0.380 248 F C 1.066 177.075 175.800 0.348 0.000 1.083 248 F CA 0.774 58.870 58.000 0.160 0.000 1.266 248 F CB 0.197 39.152 39.000 -0.076 0.000 1.076 248 F HN 0.246 nan 8.300 nan 0.000 0.574 249 H N 2.061 121.179 119.070 0.080 0.000 3.014 249 H HA 0.541 5.114 4.556 0.028 0.000 0.337 249 H C -1.536 173.633 175.328 -0.266 0.000 1.320 249 H CA -1.228 54.846 56.048 0.043 0.000 1.128 249 H CB 0.846 30.583 29.762 -0.043 0.000 1.862 249 H HN 0.482 nan 8.280 nan 0.000 0.536 250 I N 1.772 122.172 120.570 -0.284 0.000 2.412 250 I HA 0.106 4.292 4.170 0.026 0.000 0.296 250 I C -0.015 176.087 176.117 -0.025 0.000 0.987 250 I CA -0.697 60.440 61.300 -0.272 0.000 1.180 250 I CB 1.414 39.221 38.000 -0.321 0.000 1.340 250 I HN 0.424 nan 8.210 nan 0.000 0.455 251 D N 3.737 124.141 120.400 0.006 0.000 2.423 251 D HA -0.024 4.632 4.640 0.026 0.000 0.238 251 D C 0.255 176.572 176.300 0.028 0.000 1.142 251 D CA 0.336 54.359 54.000 0.038 0.000 0.884 251 D CB 0.983 41.714 40.800 -0.115 0.000 1.199 251 D HN 0.410 nan 8.370 nan 0.000 0.438 252 S N 0.132 115.881 115.700 0.082 0.000 2.560 252 S HA 0.315 4.801 4.470 0.026 0.000 0.284 252 S C 1.295 175.951 174.600 0.095 0.000 1.327 252 S CA 0.564 58.840 58.200 0.127 0.000 1.055 252 S CB 0.359 63.693 63.200 0.224 0.000 0.868 252 S HN 0.669 nan 8.310 nan 0.000 0.506 253 G N 2.833 111.600 108.800 -0.056 0.000 2.155 253 G HA2 -0.147 3.829 3.960 0.026 0.000 0.257 253 G HA3 -0.147 3.829 3.960 0.026 0.000 0.257 253 G C 1.180 175.955 174.900 -0.209 0.000 0.983 253 G CA 0.565 45.440 45.100 -0.374 0.000 0.676 253 G HN 2.216 nan 8.290 nan 0.000 0.528 254 G N -0.780 107.951 108.800 -0.114 0.000 2.258 254 G HA2 0.133 4.109 3.960 0.026 0.000 0.274 254 G HA3 0.133 4.109 3.960 0.026 0.000 0.274 254 G C 0.879 175.695 174.900 -0.140 0.000 1.021 254 G CA 1.187 46.228 45.100 -0.099 0.000 0.798 254 G HN 2.345 nan 8.290 nan 0.000 0.507 255 A N -0.346 122.399 122.820 -0.126 0.000 2.483 255 A HA 0.651 4.987 4.320 0.026 0.000 0.238 255 A C 1.014 178.479 177.584 -0.199 0.000 1.070 255 A CA 0.983 52.932 52.037 -0.147 0.000 0.770 255 A CB 0.405 19.455 19.000 0.084 0.000 1.008 255 A HN 0.995 nan 8.150 nan 0.000 0.497 256 S N -0.399 115.078 115.700 -0.372 0.000 2.672 256 S HA 0.705 5.191 4.470 0.026 0.000 0.276 256 S C 0.159 174.624 174.600 -0.225 0.000 1.207 256 S CA 0.155 58.115 58.200 -0.399 0.000 1.002 256 S CB 1.438 64.274 63.200 -0.606 0.000 0.998 256 S HN 1.459 nan 8.310 nan 0.000 0.542 257 A N 1.738 124.643 122.820 0.141 0.000 2.515 257 A HA 0.754 5.090 4.320 0.026 0.000 0.298 257 A C -1.365 176.489 177.584 0.451 0.000 1.059 257 A CA -0.936 51.307 52.037 0.343 0.000 0.698 257 A CB 1.189 20.343 19.000 0.257 0.000 1.289 257 A HN 0.843 nan 8.150 nan 0.000 0.404 258 W N 0.563 121.977 121.300 0.190 0.000 2.689 258 W HA 0.780 5.456 4.660 0.027 0.000 0.340 258 W C -2.399 173.989 176.519 -0.218 0.000 1.060 258 W CA -1.117 56.117 57.345 -0.185 0.000 1.218 258 W CB 0.593 29.827 29.460 -0.378 0.000 1.410 258 W HN 0.590 nan 8.180 nan 0.000 0.528 259 Y N 1.665 121.940 120.300 -0.042 0.000 2.354 259 Y HA 0.237 4.804 4.550 0.027 0.000 0.330 259 Y C -0.744 175.252 175.900 0.160 0.000 1.011 259 Y CA -0.776 57.318 58.100 -0.009 0.000 1.099 259 Y CB 2.007 40.475 38.460 0.012 0.000 1.179 259 Y HN 0.610 nan 8.280 nan 0.000 0.442 260 H N 2.258 121.528 119.070 0.333 0.000 2.589 260 H HA 0.635 5.206 4.556 0.025 0.000 0.335 260 H C -1.564 173.909 175.328 0.243 0.000 1.019 260 H CA -0.690 55.546 56.048 0.314 0.000 1.213 260 H CB 1.093 31.115 29.762 0.434 0.000 1.472 260 H HN 0.450 nan 8.280 nan 0.000 0.508 261 V N 7.786 127.544 119.914 -0.259 0.000 2.389 261 V HA -0.011 4.125 4.120 0.026 0.000 0.264 261 V C 1.014 176.956 176.094 -0.254 0.000 1.049 261 V CA -0.123 62.083 62.300 -0.157 0.000 0.932 261 V CB 0.670 32.447 31.823 -0.077 0.000 1.011 261 V HN 0.787 nan 8.190 nan 0.000 0.475 262 L N 4.538 125.734 121.223 -0.046 0.000 2.095 262 L HA 0.254 4.610 4.340 0.026 0.000 0.204 262 L C 0.969 177.866 176.870 0.045 0.000 1.080 262 L CA 1.629 56.518 54.840 0.082 0.000 0.759 262 L CB 0.046 42.190 42.059 0.142 0.000 0.914 262 L HN 0.602 nan 8.230 nan 0.000 0.439 263 K N -0.967 119.446 120.400 0.022 0.000 2.501 263 K HA 0.574 4.910 4.320 0.026 0.000 0.252 263 K C -0.220 176.406 176.600 0.042 0.000 0.934 263 K CA -0.008 56.311 56.287 0.053 0.000 0.797 263 K CB 1.355 33.912 32.500 0.095 0.000 1.270 263 K HN 0.298 nan 8.250 nan 0.000 0.431 264 G N 2.407 111.235 108.800 0.046 0.000 2.499 264 G HA2 -0.131 3.845 3.960 0.026 0.000 0.232 264 G HA3 -0.131 3.845 3.960 0.026 0.000 0.232 264 G C -1.315 173.600 174.900 0.026 0.000 1.251 264 G CA 0.202 45.326 45.100 0.041 0.000 0.917 264 G HN 0.919 nan 8.290 nan 0.000 0.580 265 E N -1.074 119.141 120.200 0.025 0.000 2.430 265 E HA 0.742 5.107 4.350 0.026 0.000 0.279 265 E C -1.064 175.543 176.600 0.013 0.000 1.003 265 E CA -1.139 55.273 56.400 0.021 0.000 0.801 265 E CB 2.279 31.992 29.700 0.021 0.000 1.313 265 E HN 0.642 nan 8.360 nan 0.000 0.459 266 K N 0.561 120.970 120.400 0.014 0.000 2.513 266 K HA 0.373 4.709 4.320 0.026 0.000 0.251 266 K C -1.681 174.882 176.600 -0.061 0.000 0.939 266 K CA -0.303 55.948 56.287 -0.059 0.000 0.793 266 K CB 2.426 34.870 32.500 -0.092 0.000 1.241 266 K HN 0.550 nan 8.250 nan 0.000 0.431 267 T N 4.282 118.742 114.554 -0.157 0.000 2.767 267 T HA 0.472 4.838 4.350 0.026 0.000 0.284 267 T C -0.822 173.650 174.700 -0.381 0.000 0.973 267 T CA -0.202 61.783 62.100 -0.192 0.000 0.996 267 T CB 0.056 68.799 68.868 -0.209 0.000 0.927 267 T HN 0.303 nan 8.240 nan 0.000 0.456 268 F N 2.218 121.963 119.950 -0.342 0.000 2.443 268 F HA 0.484 5.026 4.527 0.025 0.000 0.335 268 F C -0.341 175.230 175.800 -0.382 0.000 1.104 268 F CA -0.976 56.872 58.000 -0.253 0.000 1.013 268 F CB 1.208 40.080 39.000 -0.213 0.000 1.136 268 F HN 0.512 nan 8.300 nan 0.000 0.470 269 Y N 4.017 124.406 120.300 0.148 0.000 2.356 269 Y HA 0.563 5.128 4.550 0.026 0.000 0.334 269 Y C -0.608 175.521 175.900 0.383 0.000 0.958 269 Y CA -0.740 57.449 58.100 0.148 0.000 1.196 269 Y CB 1.025 39.510 38.460 0.040 0.000 1.137 269 Y HN 0.307 nan 8.280 nan 0.000 0.485 270 L N 5.458 126.988 121.223 0.513 0.000 2.341 270 L HA 0.634 4.990 4.340 0.026 0.000 0.278 270 L C -0.701 176.546 176.870 0.629 0.000 1.005 270 L CA -0.588 54.619 54.840 0.611 0.000 0.818 270 L CB 1.770 44.140 42.059 0.519 0.000 1.259 270 L HN 0.547 nan 8.230 nan 0.000 0.418 271 I N 3.131 124.012 120.570 0.518 0.000 2.436 271 I HA 0.381 4.567 4.170 0.026 0.000 0.289 271 I C 0.068 176.058 176.117 -0.211 0.000 1.010 271 I CA -0.640 60.769 61.300 0.182 0.000 1.098 271 I CB 1.987 40.029 38.000 0.070 0.000 1.266 271 I HN 0.622 nan 8.210 nan 0.000 0.434 272 R N 8.528 128.697 120.500 -0.551 0.000 2.570 272 R HA 0.181 4.537 4.340 0.026 0.000 0.277 272 R C -2.046 173.787 176.300 -0.778 0.000 1.039 272 R CA -0.872 54.444 56.100 -1.306 0.000 1.065 272 R CB 0.640 30.532 30.300 -0.680 0.000 0.964 272 R HN 0.264 nan 8.270 nan 0.000 0.428 273 P HA 0.113 nan 4.420 nan 0.000 0.218 273 P C -0.811 176.328 177.300 -0.268 0.000 1.793 273 P CA -0.116 62.723 63.100 -0.435 0.000 0.941 273 P CB 0.281 31.748 31.700 -0.389 0.000 1.919 274 A N 0.861 123.545 122.820 -0.226 0.000 2.483 274 A HA 0.130 4.466 4.320 0.026 0.000 0.238 274 A C 1.964 179.500 177.584 -0.080 0.000 1.070 274 A CA 0.171 52.133 52.037 -0.125 0.000 0.770 274 A CB 0.010 18.951 19.000 -0.098 0.000 1.008 274 A HN 0.305 nan 8.150 nan 0.000 0.497 275 S N 1.657 117.327 115.700 -0.050 0.000 2.365 275 S HA -0.191 4.295 4.470 0.026 0.000 0.225 275 S C 2.062 176.658 174.600 -0.008 0.000 1.039 275 S CA 2.172 60.356 58.200 -0.026 0.000 1.033 275 S CB -0.505 62.686 63.200 -0.015 0.000 0.887 275 S HN 1.265 nan 8.310 nan 0.000 0.447 276 A N 1.607 124.421 122.820 -0.010 0.000 1.972 276 A HA -0.091 4.245 4.320 0.026 0.000 0.219 276 A C 1.993 179.594 177.584 0.028 0.000 1.169 276 A CA 1.727 53.767 52.037 0.005 0.000 0.635 276 A CB -0.824 18.170 19.000 -0.009 0.000 0.810 276 A HN 0.612 nan 8.150 nan 0.000 0.446 277 N N 0.268 118.974 118.700 0.010 0.000 2.120 277 N HA -0.096 4.660 4.740 0.026 0.000 0.188 277 N C 1.584 177.183 175.510 0.149 0.000 1.024 277 N CA 1.530 54.617 53.050 0.063 0.000 0.852 277 N CB -0.464 38.010 38.487 -0.022 0.000 1.003 277 N HN 0.581 nan 8.380 nan 0.000 0.424 278 I N 0.502 121.109 120.570 0.061 0.000 2.179 278 I HA -0.243 3.943 4.170 0.026 0.000 0.242 278 I C 2.050 178.260 176.117 0.155 0.000 1.088 278 I CA 0.864 62.215 61.300 0.084 0.000 1.357 278 I CB -0.260 37.749 38.000 0.015 0.000 1.051 278 I HN 0.032 nan 8.210 nan 0.000 0.409 279 S N 0.984 116.747 115.700 0.105 0.000 2.359 279 S HA -0.147 4.339 4.470 0.026 0.000 0.224 279 S C 2.021 176.702 174.600 0.135 0.000 1.035 279 S CA 1.313 59.570 58.200 0.095 0.000 1.018 279 S CB -0.451 62.784 63.200 0.058 0.000 0.876 279 S HN 0.330 nan 8.310 nan 0.000 0.448 280 L N -0.082 121.254 121.223 0.188 0.000 2.042 280 L HA -0.174 4.182 4.340 0.026 0.000 0.210 280 L C 2.404 179.516 176.870 0.405 0.000 1.076 280 L CA 1.775 56.786 54.840 0.285 0.000 0.749 280 L CB -0.639 41.585 42.059 0.275 0.000 0.893 280 L HN 0.368 nan 8.230 nan 0.000 0.432 281 Y N 1.009 121.412 120.300 0.172 0.000 2.128 281 Y HA -0.328 4.237 4.550 0.025 0.000 0.284 281 Y C 2.617 178.509 175.900 -0.014 0.000 1.154 281 Y CA 2.119 60.078 58.100 -0.236 0.000 1.149 281 Y CB -0.244 38.010 38.460 -0.343 0.000 0.976 281 Y HN 0.232 nan 8.280 nan 0.000 0.505 282 E N 0.048 120.212 120.200 -0.059 0.000 2.058 282 E HA -0.252 4.114 4.350 0.026 0.000 0.194 282 E C 2.293 178.794 176.600 -0.164 0.000 0.997 282 E CA 1.548 57.844 56.400 -0.174 0.000 0.801 282 E CB -0.146 29.541 29.700 -0.022 0.000 0.746 282 E HN 0.514 nan 8.360 nan 0.000 0.450 283 R N -0.630 119.855 120.500 -0.025 0.000 2.115 283 R HA -0.138 4.217 4.340 0.026 0.000 0.230 283 R C 2.036 178.354 176.300 0.030 0.000 1.111 283 R CA 1.462 57.566 56.100 0.008 0.000 0.976 283 R CB -0.444 29.897 30.300 0.069 0.000 0.870 283 R HN 0.393 nan 8.270 nan 0.000 0.445 284 W N 1.787 123.021 121.300 -0.110 0.000 2.379 284 W HA -0.109 4.566 4.660 0.026 0.000 0.307 284 W C 1.803 178.183 176.519 -0.233 0.000 1.200 284 W CA 0.980 58.275 57.345 -0.083 0.000 1.297 284 W CB -0.009 29.467 29.460 0.027 0.000 1.140 284 W HN -0.203 nan 8.180 nan 0.000 0.507 285 R N 0.597 120.673 120.500 -0.707 0.000 2.152 285 R HA -0.116 4.240 4.340 0.026 0.000 0.232 285 R C 2.212 178.053 176.300 -0.766 0.000 1.117 285 R CA 1.660 57.098 56.100 -1.103 0.000 0.981 285 R CB -1.452 28.286 30.300 -0.937 0.000 0.870 285 R HN 0.478 nan 8.270 nan 0.000 0.451 286 S N -0.611 114.822 115.700 -0.445 0.000 2.524 286 S HA 0.256 4.742 4.470 0.026 0.000 0.216 286 S C 0.926 175.415 174.600 -0.185 0.000 0.987 286 S CA -0.038 57.996 58.200 -0.277 0.000 0.909 286 S CB 0.256 63.346 63.200 -0.184 0.000 0.781 286 S HN 0.223 nan 8.310 nan 0.000 0.521 287 A N 2.127 124.842 122.820 -0.175 0.000 2.407 287 A HA 0.546 4.882 4.320 0.026 0.000 0.248 287 A C 1.464 179.027 177.584 -0.035 0.000 1.082 287 A CA 0.071 52.066 52.037 -0.070 0.000 0.785 287 A CB 0.273 19.266 19.000 -0.012 0.000 1.020 287 A HN 0.561 nan 8.150 nan 0.000 0.489 288 S N 1.281 116.972 115.700 -0.016 0.000 2.423 288 S HA -0.143 4.343 4.470 0.026 0.000 0.231 288 S C 0.931 175.517 174.600 -0.022 0.000 1.014 288 S CA 1.026 59.219 58.200 -0.012 0.000 0.965 288 S CB -0.377 62.812 63.200 -0.018 0.000 0.785 288 S HN 0.887 nan 8.310 nan 0.000 0.495 289 N N 1.850 120.546 118.700 -0.008 0.000 2.327 289 N HA -0.035 4.721 4.740 0.026 0.000 0.231 289 N C 1.122 176.629 175.510 -0.005 0.000 1.130 289 N CA 0.095 53.137 53.050 -0.014 0.000 0.845 289 N CB -0.950 37.554 38.487 0.028 0.000 1.073 289 N HN 0.794 nan 8.380 nan 0.000 0.496 290 H N -0.854 118.147 119.070 -0.115 0.000 2.457 290 H HA 0.116 4.687 4.556 0.026 0.000 0.294 290 H C 0.420 175.773 175.328 0.042 0.000 1.064 290 H CA 0.862 56.783 56.048 -0.211 0.000 1.330 290 H CB -0.107 29.154 29.762 -0.835 0.000 1.395 290 H HN 0.083 nan 8.280 nan 0.000 0.541 291 S N 0.519 115.830 115.700 -0.649 0.000 2.603 291 S HA -0.024 4.462 4.470 0.026 0.000 0.229 291 S C 1.322 175.888 174.600 -0.057 0.000 0.972 291 S CA 0.544 58.545 58.200 -0.333 0.000 0.935 291 S CB -0.031 62.923 63.200 -0.410 0.000 0.769 291 S HN 0.584 nan 8.310 nan 0.000 0.536 292 E N 0.077 120.291 120.200 0.023 0.000 2.476 292 E HA 0.228 4.594 4.350 0.026 0.000 0.199 292 E C -0.161 176.569 176.600 0.217 0.000 1.021 292 E CA 0.197 56.653 56.400 0.093 0.000 0.907 292 E CB 0.354 30.088 29.700 0.057 0.000 0.974 292 E HN 0.431 nan 8.360 nan 0.000 0.489 293 M N 1.062 120.877 119.600 0.358 0.000 2.227 293 M HA 0.265 4.760 4.480 0.026 0.000 0.335 293 M C -0.894 175.754 176.300 0.580 0.000 1.053 293 M CA -0.906 54.667 55.300 0.454 0.000 0.973 293 M CB 1.649 34.560 32.600 0.519 0.000 1.623 293 M HN -0.087 nan 8.290 nan 0.000 0.434 294 F N 3.479 123.604 119.950 0.291 0.000 2.434 294 F HA 0.157 4.700 4.527 0.026 0.000 0.358 294 F C 0.519 176.338 175.800 0.031 0.000 1.136 294 F CA -0.603 57.574 58.000 0.295 0.000 1.157 294 F CB 0.273 39.445 39.000 0.287 0.000 1.167 294 F HN 0.581 nan 8.300 nan 0.000 0.539 295 F N 5.145 124.661 119.950 -0.723 0.000 2.154 295 F HA -0.179 4.365 4.527 0.028 0.000 0.301 295 F C 2.054 177.224 175.800 -1.050 0.000 1.087 295 F CA 1.897 59.184 58.000 -1.188 0.000 1.274 295 F CB -0.382 37.501 39.000 -1.863 0.000 1.009 295 F HN 0.505 nan 8.300 nan 0.000 0.485 296 A N -0.262 121.690 122.820 -1.446 0.000 2.076 296 A HA -0.219 4.117 4.320 0.026 0.000 0.220 296 A C 1.892 179.136 177.584 -0.567 0.000 1.160 296 A CA 1.885 53.324 52.037 -0.997 0.000 0.653 296 A CB -0.926 17.718 19.000 -0.594 0.000 0.801 296 A HN 0.436 nan 8.150 nan 0.000 0.455 297 D N -0.355 119.797 120.400 -0.414 0.000 2.263 297 D HA -0.114 4.542 4.640 0.026 0.000 0.208 297 D C 1.866 177.992 176.300 -0.289 0.000 0.971 297 D CA 1.082 54.972 54.000 -0.184 0.000 0.867 297 D CB -0.187 40.603 40.800 -0.018 0.000 0.929 297 D HN 0.665 nan 8.370 nan 0.000 0.492 298 Q N -0.018 119.473 119.800 -0.515 0.000 2.392 298 Q HA 0.082 4.438 4.340 0.026 0.000 0.203 298 Q C 0.627 176.348 176.000 -0.464 0.000 0.917 298 Q CA 0.061 55.582 55.803 -0.470 0.000 0.939 298 Q CB 1.112 29.515 28.738 -0.558 0.000 1.063 298 Q HN 0.195 nan 8.270 nan 0.000 0.516 299 V N -3.050 116.552 119.914 -0.519 0.000 3.019 299 V HA 0.315 4.451 4.120 0.026 0.000 0.317 299 V C 0.388 176.329 176.094 -0.255 0.000 1.094 299 V CA -0.730 61.339 62.300 -0.385 0.000 1.000 299 V CB 1.929 33.482 31.823 -0.449 0.000 1.060 299 V HN -0.136 nan 8.190 nan 0.000 0.443 300 D N 0.801 121.089 120.400 -0.187 0.000 2.149 300 D HA 0.006 4.661 4.640 0.026 0.000 0.201 300 D C 0.439 176.647 176.300 -0.153 0.000 0.972 300 D CA 1.455 55.373 54.000 -0.137 0.000 0.835 300 D CB 0.280 41.025 40.800 -0.093 0.000 0.966 300 D HN 0.548 nan 8.370 nan 0.000 0.476 301 K N -0.083 120.194 120.400 -0.205 0.000 2.541 301 K HA 0.309 4.645 4.320 0.026 0.000 0.250 301 K C -1.448 174.915 176.600 -0.394 0.000 0.950 301 K CA -0.632 55.449 56.287 -0.344 0.000 0.805 301 K CB 1.559 33.793 32.500 -0.443 0.000 1.166 301 K HN 0.020 nan 8.250 nan 0.000 0.430 302 C N 5.145 124.286 119.300 -0.264 0.000 2.344 302 C HA 0.545 5.021 4.460 0.026 0.000 0.326 302 C C -0.794 174.226 174.990 0.050 0.000 1.201 302 C CA -0.718 58.282 59.018 -0.031 0.000 1.410 302 C CB -0.920 26.934 27.740 0.190 0.000 2.070 302 C HN 0.724 nan 8.230 nan 0.000 0.445 303 Y N 3.680 124.154 120.300 0.290 0.000 2.304 303 Y HA 0.403 4.969 4.550 0.026 0.000 0.328 303 Y C 0.629 176.604 175.900 0.125 0.000 1.123 303 Y CA 0.015 58.251 58.100 0.227 0.000 1.218 303 Y CB 0.768 39.350 38.460 0.203 0.000 1.207 303 Y HN 0.583 nan 8.280 nan 0.000 0.495 304 K N 3.065 123.588 120.400 0.205 0.000 2.240 304 K HA 0.543 4.878 4.320 0.026 0.000 0.271 304 K C -1.566 175.018 176.600 -0.027 0.000 1.018 304 K CA -0.478 55.759 56.287 -0.083 0.000 0.874 304 K CB 0.719 33.168 32.500 -0.085 0.000 1.098 304 K HN 0.822 nan 8.250 nan 0.000 0.458 305 C N 7.661 126.910 119.300 -0.085 0.000 2.344 305 C HA 0.498 4.974 4.460 0.026 0.000 0.326 305 C C -0.354 174.626 174.990 -0.017 0.000 1.201 305 C CA -0.872 58.127 59.018 -0.031 0.000 1.410 305 C CB -0.587 27.128 27.740 -0.040 0.000 2.070 305 C HN 0.856 nan 8.230 nan 0.000 0.445 306 I N 6.499 127.060 120.570 -0.015 0.000 2.371 306 I HA 0.309 4.495 4.170 0.026 0.000 0.290 306 I C -0.117 176.018 176.117 0.030 0.000 1.028 306 I CA -0.124 61.181 61.300 0.008 0.000 1.345 306 I CB 1.211 39.211 38.000 0.000 0.000 1.407 306 I HN 0.302 nan 8.210 nan 0.000 0.501 307 V N 7.685 127.646 119.914 0.078 0.000 2.347 307 V HA 0.328 4.463 4.120 0.026 0.000 0.280 307 V C 0.373 176.488 176.094 0.036 0.000 1.021 307 V CA -0.755 61.576 62.300 0.052 0.000 0.847 307 V CB 1.154 33.035 31.823 0.098 0.000 0.990 307 V HN 0.662 nan 8.190 nan 0.000 0.444 308 K N 2.512 122.917 120.400 0.008 0.000 2.267 308 K HA 0.455 4.791 4.320 0.026 0.000 0.236 308 K C -0.120 176.467 176.600 -0.023 0.000 1.030 308 K CA -0.927 55.361 56.287 0.002 0.000 0.930 308 K CB 1.323 33.827 32.500 0.008 0.000 1.182 308 K HN 0.645 nan 8.250 nan 0.000 0.474 309 Q N -0.132 119.660 119.800 -0.013 0.000 2.286 309 Q HA 0.067 4.423 4.340 0.026 0.000 0.290 309 Q C 0.589 176.566 176.000 -0.039 0.000 1.049 309 Q CA 1.470 57.258 55.803 -0.026 0.000 0.923 309 Q CB 0.043 28.789 28.738 0.013 0.000 1.183 309 Q HN 0.816 nan 8.270 nan 0.000 0.383 310 G N 2.552 111.288 108.800 -0.106 0.000 2.205 310 G HA2 -0.294 3.682 3.960 0.026 0.000 0.261 310 G HA3 -0.294 3.682 3.960 0.026 0.000 0.261 310 G C -0.093 174.788 174.900 -0.032 0.000 0.980 310 G CA 0.398 45.481 45.100 -0.029 0.000 0.632 310 G HN 0.622 nan 8.290 nan 0.000 0.533 311 Q N 0.170 119.897 119.800 -0.120 0.000 2.221 311 Q HA 0.634 4.990 4.340 0.026 0.000 0.242 311 Q C -0.569 175.420 176.000 -0.018 0.000 0.940 311 Q CA 0.032 55.821 55.803 -0.024 0.000 0.896 311 Q CB 1.402 30.130 28.738 -0.016 0.000 1.226 311 Q HN 0.205 nan 8.270 nan 0.000 0.463 312 T N 1.662 116.275 114.554 0.098 0.000 2.879 312 T HA 0.458 4.824 4.350 0.026 0.000 0.290 312 T C -1.342 173.360 174.700 0.003 0.000 0.993 312 T CA -0.599 61.572 62.100 0.117 0.000 0.975 312 T CB 0.958 69.949 68.868 0.205 0.000 0.981 312 T HN 0.305 nan 8.240 nan 0.000 0.439 313 L N 3.654 124.810 121.223 -0.112 0.000 2.322 313 L HA 0.738 5.094 4.340 0.026 0.000 0.281 313 L C -1.658 175.087 176.870 -0.208 0.000 1.014 313 L CA -0.614 54.129 54.840 -0.163 0.000 0.815 313 L CB 0.599 42.404 42.059 -0.422 0.000 1.247 313 L HN 0.574 nan 8.230 nan 0.000 0.421 314 F N 5.799 125.778 119.950 0.049 0.000 2.411 314 F HA 0.546 5.090 4.527 0.028 0.000 0.352 314 F C -0.015 175.867 175.800 0.136 0.000 1.123 314 F CA -0.459 57.668 58.000 0.211 0.000 1.044 314 F CB 1.198 40.311 39.000 0.189 0.000 1.135 314 F HN 0.227 nan 8.300 nan 0.000 0.461 315 I N 5.508 126.216 120.570 0.230 0.000 2.378 315 I HA 0.371 4.557 4.170 0.026 0.000 0.291 315 I C -2.388 173.638 176.117 -0.153 0.000 0.992 315 I CA -2.184 59.049 61.300 -0.111 0.000 1.154 315 I CB 1.683 39.520 38.000 -0.271 0.000 1.315 315 I HN 0.307 nan 8.210 nan 0.000 0.448 316 P HA 0.106 nan 4.420 nan 0.000 0.277 316 P C -0.392 176.761 177.300 -0.245 0.000 1.271 316 P CA -0.636 61.950 63.100 -0.856 0.000 0.795 316 P CB 0.646 31.828 31.700 -0.863 0.000 1.101 317 S N -0.131 115.432 115.700 -0.227 0.000 2.546 317 S HA 0.307 4.792 4.470 0.026 0.000 0.290 317 S C 1.436 176.064 174.600 0.047 0.000 1.290 317 S CA 1.114 59.252 58.200 -0.103 0.000 1.069 317 S CB -1.619 61.471 63.200 -0.183 0.000 0.846 317 S HN 0.877 nan 8.310 nan 0.000 0.495 318 G N 4.218 113.029 108.800 0.019 0.000 2.225 318 G HA2 -0.274 3.702 3.960 0.026 0.000 0.254 318 G HA3 -0.274 3.702 3.960 0.026 0.000 0.254 318 G C 0.007 174.892 174.900 -0.024 0.000 0.988 318 G CA 0.123 45.206 45.100 -0.030 0.000 0.625 318 G HN 0.704 nan 8.290 nan 0.000 0.527 319 W N 0.874 122.133 121.300 -0.068 0.000 2.257 319 W HA 0.529 5.205 4.660 0.026 0.000 0.337 319 W C 0.990 177.529 176.519 0.034 0.000 1.321 319 W CA 0.001 57.346 57.345 -0.000 0.000 1.267 319 W CB 0.210 29.679 29.460 0.015 0.000 1.187 319 W HN 0.157 nan 8.180 nan 0.000 0.565 320 I N 5.884 126.535 120.570 0.136 0.000 2.304 320 I HA 0.238 4.424 4.170 0.026 0.000 0.291 320 I C -0.407 175.929 176.117 0.364 0.000 1.018 320 I CA -0.913 60.394 61.300 0.012 0.000 1.260 320 I CB 0.032 37.943 38.000 -0.148 0.000 1.390 320 I HN 0.319 nan 8.210 nan 0.000 0.475 321 Y N 4.885 125.248 120.300 0.105 0.000 2.562 321 Y HA 0.925 5.490 4.550 0.025 0.000 0.345 321 Y C -0.910 174.945 175.900 -0.074 0.000 1.045 321 Y CA -1.177 57.036 58.100 0.188 0.000 1.028 321 Y CB 1.246 39.812 38.460 0.175 0.000 1.297 321 Y HN 0.511 nan 8.280 nan 0.000 0.463 322 A N 1.273 123.973 122.820 -0.200 0.000 2.435 322 A HA 0.941 5.277 4.320 0.026 0.000 0.296 322 A C -0.695 176.784 177.584 -0.175 0.000 1.147 322 A CA -0.361 51.360 52.037 -0.527 0.000 0.775 322 A CB 1.478 19.697 19.000 -1.301 0.000 1.340 322 A HN 1.291 nan 8.150 nan 0.000 0.427 323 T N -1.507 112.852 114.554 -0.324 0.000 2.909 323 T HA 0.640 5.006 4.350 0.026 0.000 0.299 323 T C -1.219 173.436 174.700 -0.076 0.000 1.073 323 T CA -0.542 61.396 62.100 -0.271 0.000 0.999 323 T CB 1.261 69.792 68.868 -0.562 0.000 1.098 323 T HN 1.393 nan 8.240 nan 0.000 0.477 324 L N 1.371 122.651 121.223 0.095 0.000 2.386 324 L HA 0.758 5.114 4.340 0.026 0.000 0.271 324 L C -0.607 176.303 176.870 0.067 0.000 0.993 324 L CA -0.168 54.806 54.840 0.223 0.000 0.819 324 L CB 2.431 44.746 42.059 0.427 0.000 1.294 324 L HN 0.926 nan 8.230 nan 0.000 0.414 325 T N 6.773 121.372 114.554 0.075 0.000 2.770 325 T HA 0.397 4.763 4.350 0.026 0.000 0.297 325 T C -2.085 172.652 174.700 0.062 0.000 0.997 325 T CA -0.867 61.258 62.100 0.041 0.000 0.949 325 T CB 1.277 70.172 68.868 0.044 0.000 0.941 325 T HN 0.550 nan 8.240 nan 0.000 0.457 326 P HA 0.054 nan 4.420 nan 0.000 0.227 326 P C 0.288 177.609 177.300 0.035 0.000 1.161 326 P CA 0.473 63.602 63.100 0.048 0.000 0.788 326 P CB 0.193 31.918 31.700 0.042 0.000 0.822 327 V N -4.421 115.512 119.914 0.033 0.000 3.159 327 V HA 0.517 4.653 4.120 0.026 0.000 0.308 327 V C -1.062 175.053 176.094 0.036 0.000 1.190 327 V CA -1.374 60.941 62.300 0.025 0.000 1.037 327 V CB 1.298 33.135 31.823 0.023 0.000 1.060 327 V HN -0.346 nan 8.190 nan 0.000 0.437 328 D N 1.145 121.561 120.400 0.027 0.000 2.583 328 D HA 0.249 4.905 4.640 0.026 0.000 0.232 328 D C -0.290 176.070 176.300 0.101 0.000 1.128 328 D CA 0.650 54.693 54.000 0.071 0.000 0.859 328 D CB 0.698 41.515 40.800 0.029 0.000 1.169 328 D HN 0.978 nan 8.370 nan 0.000 0.481 329 C N 3.818 123.188 119.300 0.117 0.000 2.563 329 C HA 0.705 5.181 4.460 0.026 0.000 0.314 329 C C -1.283 173.734 174.990 0.044 0.000 1.199 329 C CA -0.811 58.248 59.018 0.069 0.000 1.564 329 C CB 0.652 28.416 27.740 0.040 0.000 2.173 329 C HN 0.536 nan 8.230 nan 0.000 0.485 330 L N 5.543 126.763 121.223 -0.007 0.000 2.356 330 L HA 0.909 5.265 4.340 0.026 0.000 0.277 330 L C -0.198 176.554 176.870 -0.197 0.000 0.996 330 L CA 0.123 54.898 54.840 -0.108 0.000 0.822 330 L CB 1.297 43.301 42.059 -0.092 0.000 1.256 330 L HN 1.006 nan 8.230 nan 0.000 0.413 331 A N 3.612 126.257 122.820 -0.292 0.000 2.566 331 A HA 0.881 5.217 4.320 0.026 0.000 0.292 331 A C -1.762 175.565 177.584 -0.428 0.000 1.112 331 A CA -0.430 51.458 52.037 -0.249 0.000 0.707 331 A CB 1.099 20.115 19.000 0.027 0.000 1.302 331 A HN 0.484 nan 8.150 nan 0.000 0.409 332 F N -0.267 119.791 119.950 0.179 0.000 2.546 332 F HA 0.843 5.383 4.527 0.021 0.000 0.320 332 F C 0.553 176.197 175.800 -0.260 0.000 1.076 332 F CA -0.038 58.027 58.000 0.109 0.000 0.928 332 F CB 2.465 41.638 39.000 0.289 0.000 1.189 332 F HN 0.941 nan 8.300 nan 0.000 0.465 333 A N 0.597 123.154 122.820 -0.438 0.000 2.609 333 A HA 0.941 5.277 4.320 0.026 0.000 0.291 333 A C -1.003 175.825 177.584 -1.261 0.000 1.096 333 A CA -0.322 50.966 52.037 -1.248 0.000 0.684 333 A CB 1.692 20.069 19.000 -1.039 0.000 1.282 333 A HN 1.198 nan 8.150 nan 0.000 0.412 334 G N -0.651 107.225 108.800 -1.540 0.000 2.704 334 G HA2 0.631 4.607 3.960 0.026 0.000 0.293 334 G HA3 0.631 4.607 3.960 0.026 0.000 0.293 334 G C -1.636 173.236 174.900 -0.047 0.000 1.421 334 G CA -0.513 44.266 45.100 -0.535 0.000 0.870 334 G HN 0.846 nan 8.290 nan 0.000 0.492 335 H N -0.775 118.461 119.070 0.277 0.000 2.524 335 H HA 0.685 5.258 4.556 0.029 0.000 0.353 335 H C -0.838 174.857 175.328 0.611 0.000 1.136 335 H CA -0.793 55.493 56.048 0.397 0.000 1.193 335 H CB 2.354 32.327 29.762 0.352 0.000 1.558 335 H HN 0.598 nan 8.280 nan 0.000 0.515 336 F N 0.029 120.285 119.950 0.511 0.000 2.654 336 F HA 0.564 5.106 4.527 0.024 0.000 0.308 336 F C -2.194 173.754 175.800 0.247 0.000 1.108 336 F CA -1.279 56.971 58.000 0.416 0.000 0.957 336 F CB 1.136 40.352 39.000 0.359 0.000 1.309 336 F HN 0.212 nan 8.300 nan 0.000 0.446 337 L N 2.466 123.777 121.223 0.147 0.000 2.344 337 L HA 0.774 5.130 4.340 0.026 0.000 0.272 337 L C -0.699 175.865 176.870 -0.509 0.000 1.035 337 L CA -0.855 53.731 54.840 -0.423 0.000 0.807 337 L CB 1.859 43.543 42.059 -0.624 0.000 1.237 337 L HN 1.004 nan 8.230 nan 0.000 0.442 338 H N -2.280 116.285 119.070 -0.842 0.000 2.948 338 H HA 0.331 4.902 4.556 0.026 0.000 0.315 338 H C -0.442 174.781 175.328 -0.175 0.000 1.360 338 H CA -0.870 54.907 56.048 -0.451 0.000 1.125 338 H CB 0.918 30.769 29.762 0.148 0.000 1.844 338 H HN 0.269 nan 8.280 nan 0.000 0.529 339 S N -0.150 115.939 115.700 0.648 0.000 2.561 339 S HA 0.062 4.548 4.470 0.026 0.000 0.225 339 S C 1.335 176.263 174.600 0.546 0.000 0.977 339 S CA 0.398 59.037 58.200 0.731 0.000 0.926 339 S CB -0.203 63.444 63.200 0.746 0.000 0.769 339 S HN 0.523 nan 8.310 nan 0.000 0.533 340 L N 0.311 121.885 121.223 0.584 0.000 2.558 340 L HA 0.217 4.573 4.340 0.026 0.000 0.225 340 L C 0.671 177.694 176.870 0.254 0.000 1.128 340 L CA 0.454 55.507 54.840 0.355 0.000 0.868 340 L CB 0.098 42.342 42.059 0.308 0.000 1.006 340 L HN 0.091 nan 8.230 nan 0.000 0.454 341 S N -1.422 114.337 115.700 0.099 0.000 2.901 341 S HA 0.129 4.615 4.470 0.026 0.000 0.248 341 S C 1.307 175.857 174.600 -0.083 0.000 1.021 341 S CA -0.335 57.837 58.200 -0.047 0.000 1.090 341 S CB 0.883 63.971 63.200 -0.188 0.000 1.039 341 S HN -0.053 nan 8.310 nan 0.000 0.514 342 V N 1.793 121.735 119.914 0.047 0.000 2.332 342 V HA -0.234 3.902 4.120 0.026 0.000 0.248 342 V C 2.529 178.660 176.094 0.063 0.000 1.055 342 V CA 2.289 64.651 62.300 0.105 0.000 1.038 342 V CB -0.372 31.581 31.823 0.215 0.000 0.651 342 V HN 0.640 nan 8.190 nan 0.000 0.450 343 E N -0.446 119.784 120.200 0.050 0.000 2.047 343 E HA -0.288 4.078 4.350 0.026 0.000 0.191 343 E C 2.171 178.784 176.600 0.021 0.000 0.987 343 E CA 1.712 58.132 56.400 0.033 0.000 0.799 343 E CB -0.163 29.555 29.700 0.029 0.000 0.752 343 E HN 0.451 nan 8.360 nan 0.000 0.449 344 M N 0.959 120.558 119.600 -0.000 0.000 2.159 344 M HA -0.176 4.320 4.480 0.026 0.000 0.263 344 M C 1.915 178.204 176.300 -0.019 0.000 1.063 344 M CA 1.693 56.981 55.300 -0.020 0.000 1.110 344 M CB -0.065 32.511 32.600 -0.039 0.000 1.374 344 M HN 0.084 nan 8.290 nan 0.000 0.411 345 Q N -0.945 118.838 119.800 -0.028 0.000 2.061 345 Q HA -0.193 4.163 4.340 0.026 0.000 0.204 345 Q C 1.998 178.074 176.000 0.128 0.000 0.984 345 Q CA 1.909 57.723 55.803 0.018 0.000 0.846 345 Q CB -0.262 28.470 28.738 -0.009 0.000 0.902 345 Q HN 0.458 nan 8.270 nan 0.000 0.421 346 M N -0.066 119.637 119.600 0.171 0.000 2.117 346 M HA -0.135 4.361 4.480 0.026 0.000 0.262 346 M C 2.158 178.543 176.300 0.142 0.000 1.065 346 M CA 1.450 56.879 55.300 0.216 0.000 1.114 346 M CB -0.853 31.834 32.600 0.145 0.000 1.361 346 M HN 0.087 nan 8.290 nan 0.000 0.408 347 R N 0.903 121.446 120.500 0.071 0.000 2.083 347 R HA -0.082 4.274 4.340 0.026 0.000 0.237 347 R C 2.168 178.486 176.300 0.030 0.000 1.137 347 R CA 2.174 58.298 56.100 0.041 0.000 0.951 347 R CB -0.703 29.606 30.300 0.015 0.000 0.851 347 R HN 0.315 nan 8.270 nan 0.000 0.434 348 A N -0.676 122.151 122.820 0.012 0.000 1.933 348 A HA -0.190 4.146 4.320 0.026 0.000 0.218 348 A C 2.148 179.725 177.584 -0.011 0.000 1.175 348 A CA 1.477 53.509 52.037 -0.009 0.000 0.628 348 A CB -0.961 18.014 19.000 -0.041 0.000 0.814 348 A HN 0.604 nan 8.150 nan 0.000 0.444 349 Y N 0.919 121.107 120.300 -0.187 0.000 2.200 349 Y HA -0.163 4.402 4.550 0.025 0.000 0.290 349 Y C 2.204 178.048 175.900 -0.092 0.000 1.137 349 Y CA 2.047 59.979 58.100 -0.280 0.000 1.163 349 Y CB -0.325 37.811 38.460 -0.539 0.000 0.988 349 Y HN 0.503 nan 8.280 nan 0.000 0.518 350 E N -0.970 119.221 120.200 -0.014 0.000 2.110 350 E HA -0.172 4.194 4.350 0.026 0.000 0.193 350 E C 2.274 178.829 176.600 -0.076 0.000 0.988 350 E CA 1.460 57.833 56.400 -0.046 0.000 0.804 350 E CB -0.257 29.468 29.700 0.041 0.000 0.745 350 E HN 0.294 nan 8.360 nan 0.000 0.458 351 V N 2.295 122.185 119.914 -0.040 0.000 2.295 351 V HA -0.288 3.848 4.120 0.026 0.000 0.246 351 V C 2.450 178.506 176.094 -0.064 0.000 1.049 351 V CA 2.322 64.609 62.300 -0.022 0.000 1.024 351 V CB -0.647 31.205 31.823 0.047 0.000 0.648 351 V HN 0.421 nan 8.190 nan 0.000 0.447 352 E N -0.142 120.001 120.200 -0.095 0.000 2.208 352 E HA -0.190 4.176 4.350 0.026 0.000 0.193 352 E C 2.219 178.712 176.600 -0.179 0.000 0.988 352 E CA 0.737 57.071 56.400 -0.111 0.000 0.828 352 E CB -0.252 29.399 29.700 -0.081 0.000 0.763 352 E HN 0.439 nan 8.360 nan 0.000 0.478 353 R N 0.674 121.010 120.500 -0.273 0.000 2.115 353 R HA 0.077 4.432 4.340 0.026 0.000 0.226 353 R C 2.309 178.524 176.300 -0.142 0.000 1.100 353 R CA 0.750 56.694 56.100 -0.260 0.000 0.980 353 R CB -0.214 29.868 30.300 -0.364 0.000 0.875 353 R HN 0.249 nan 8.270 nan 0.000 0.445 354 R N 0.388 120.822 120.500 -0.111 0.000 2.090 354 R HA 0.046 4.402 4.340 0.026 0.000 0.228 354 R C 2.367 178.615 176.300 -0.087 0.000 1.110 354 R CA 0.736 56.790 56.100 -0.076 0.000 0.973 354 R CB -0.197 30.070 30.300 -0.056 0.000 0.869 354 R HN 0.143 nan 8.270 nan 0.000 0.440 355 L N 0.853 122.013 121.223 -0.104 0.000 2.093 355 L HA -0.116 4.240 4.340 0.026 0.000 0.208 355 L C 0.551 177.354 176.870 -0.112 0.000 1.085 355 L CA 1.046 55.812 54.840 -0.123 0.000 0.755 355 L CB -0.259 41.711 42.059 -0.148 0.000 0.904 355 L HN 0.151 nan 8.230 nan 0.000 0.435 356 K N -0.715 119.624 120.400 -0.101 0.000 3.096 356 K HA -0.219 4.117 4.320 0.026 0.000 0.266 356 K C 0.563 177.115 176.600 -0.081 0.000 1.043 356 K CA 0.139 56.376 56.287 -0.084 0.000 0.758 356 K CB -1.576 30.881 32.500 -0.071 0.000 1.260 356 K HN 0.319 nan 8.250 nan 0.000 0.481 357 L N -0.944 120.226 121.223 -0.088 0.000 2.453 357 L HA 0.174 4.530 4.340 0.026 0.000 0.190 357 L C 1.476 178.310 176.870 -0.060 0.000 1.093 357 L CA 0.680 55.467 54.840 -0.088 0.000 0.834 357 L CB -0.259 41.724 42.059 -0.126 0.000 1.090 357 L HN 0.591 nan 8.230 nan 0.000 0.489 358 G N -0.225 108.546 108.800 -0.048 0.000 2.740 358 G HA2 0.009 3.985 3.960 0.026 0.000 0.250 358 G HA3 0.009 3.985 3.960 0.026 0.000 0.250 358 G C -0.085 174.801 174.900 -0.024 0.000 1.358 358 G CA 0.391 45.479 45.100 -0.019 0.000 0.897 358 G HN 0.930 nan 8.290 nan 0.000 0.567 359 S N -3.954 111.741 115.700 -0.009 0.000 2.858 359 S HA 0.791 5.277 4.470 0.026 0.000 0.287 359 S C 0.749 175.344 174.600 -0.008 0.000 1.218 359 S CA 0.882 59.070 58.200 -0.021 0.000 1.370 359 S CB -0.888 62.284 63.200 -0.046 0.000 1.272 359 S HN 2.638 nan 8.310 nan 0.000 0.403 360 L N 1.336 122.542 121.223 -0.029 0.000 2.482 360 L HA 0.663 5.019 4.340 0.026 0.000 0.273 360 L C 2.189 179.056 176.870 -0.005 0.000 1.228 360 L CA 1.732 56.558 54.840 -0.023 0.000 0.827 360 L CB -1.016 41.006 42.059 -0.061 0.000 1.099 360 L HN 2.746 nan 8.230 nan 0.000 0.494 361 T N -1.993 112.578 114.554 0.028 0.000 5.221 361 T HA -0.304 4.062 4.350 0.026 0.000 0.299 361 T C 0.389 175.184 174.700 0.158 0.000 1.489 361 T CA 1.427 63.578 62.100 0.085 0.000 2.593 361 T CB -2.368 66.519 68.868 0.032 0.000 1.859 361 T HN 2.108 nan 8.240 nan 0.000 0.982 362 Q N 0.012 119.886 119.800 0.124 0.000 2.315 362 Q HA 0.368 4.724 4.340 0.026 0.000 0.289 362 Q C -0.221 175.917 176.000 0.230 0.000 1.044 362 Q CA -0.372 55.530 55.803 0.165 0.000 0.920 362 Q CB 0.106 28.916 28.738 0.120 0.000 1.214 362 Q HN 0.565 nan 8.270 nan 0.000 0.392 363 F N 7.522 127.579 119.950 0.179 0.000 2.439 363 F HA 0.305 4.853 4.527 0.035 0.000 0.356 363 F C -1.917 174.024 175.800 0.235 0.000 1.161 363 F CA -2.247 55.890 58.000 0.229 0.000 1.151 363 F CB 0.715 39.872 39.000 0.261 0.000 1.222 363 F HN 0.495 nan 8.300 nan 0.000 0.558 364 P HA 0.058 nan 4.420 nan 0.000 0.275 364 P C -0.562 176.963 177.300 0.375 0.000 1.227 364 P CA 0.049 63.283 63.100 0.224 0.000 0.781 364 P CB 0.479 32.217 31.700 0.064 0.000 0.906 365 N N 0.537 119.466 118.700 0.381 0.000 2.721 365 N HA -0.243 4.513 4.740 0.026 0.000 0.249 365 N C 0.525 176.369 175.510 0.556 0.000 1.072 365 N CA 0.340 53.656 53.050 0.444 0.000 0.710 365 N CB -1.281 37.525 38.487 0.531 0.000 0.993 365 N HN 0.465 nan 8.380 nan 0.000 0.547 366 F N 1.370 121.550 119.950 0.383 0.000 2.091 366 F HA -0.220 4.321 4.527 0.024 0.000 0.299 366 F C 2.174 177.994 175.800 0.032 0.000 1.103 366 F CA 2.101 60.177 58.000 0.127 0.000 1.228 366 F CB -0.018 38.846 39.000 -0.226 0.000 0.984 366 F HN 0.161 nan 8.300 nan 0.000 0.477 367 E N -0.606 119.599 120.200 0.009 0.000 2.110 367 E HA -0.184 4.182 4.350 0.026 0.000 0.193 367 E C 2.094 178.721 176.600 0.046 0.000 0.988 367 E CA 1.774 58.031 56.400 -0.237 0.000 0.804 367 E CB -0.397 28.972 29.700 -0.553 0.000 0.745 367 E HN 0.438 nan 8.360 nan 0.000 0.458 368 T N 1.098 115.762 114.554 0.184 0.000 2.746 368 T HA -0.182 4.184 4.350 0.026 0.000 0.267 368 T C 2.061 176.838 174.700 0.129 0.000 1.039 368 T CA 1.258 63.431 62.100 0.122 0.000 1.142 368 T CB -0.267 68.663 68.868 0.104 0.000 0.866 368 T HN 0.265 nan 8.240 nan 0.000 0.444 369 A N 0.779 123.848 122.820 0.415 0.000 1.908 369 A HA -0.148 4.188 4.320 0.026 0.000 0.218 369 A C 2.732 180.498 177.584 0.305 0.000 1.181 369 A CA 1.626 53.995 52.037 0.553 0.000 0.627 369 A CB -1.413 17.953 19.000 0.609 0.000 0.818 369 A HN 0.636 nan 8.150 nan 0.000 0.445 370 C N -2.610 116.746 119.300 0.094 0.000 2.413 370 C HA -0.192 4.284 4.460 0.026 0.000 0.276 370 C C 2.431 177.520 174.990 0.165 0.000 1.236 370 C CA 0.729 59.785 59.018 0.064 0.000 1.735 370 C CB -1.862 25.919 27.740 0.069 0.000 2.031 370 C HN 0.823 nan 8.230 nan 0.000 0.474 371 W N -0.730 120.647 121.300 0.129 0.000 2.335 371 W HA -0.174 4.501 4.660 0.024 0.000 0.311 371 W C 2.529 179.011 176.519 -0.061 0.000 1.213 371 W CA 1.160 58.401 57.345 -0.173 0.000 1.274 371 W CB -0.806 28.252 29.460 -0.671 0.000 1.148 371 W HN 0.303 nan 8.180 nan 0.000 0.498 372 Y N -0.665 119.726 120.300 0.150 0.000 2.224 372 Y HA -0.292 4.273 4.550 0.025 0.000 0.289 372 Y C 2.465 178.400 175.900 0.060 0.000 1.146 372 Y CA 1.642 59.835 58.100 0.156 0.000 1.182 372 Y CB -1.298 37.196 38.460 0.057 0.000 0.983 372 Y HN -0.068 nan 8.280 nan 0.000 0.524 373 M N 0.135 119.762 119.600 0.045 0.000 2.108 373 M HA -0.079 4.417 4.480 0.026 0.000 0.261 373 M C 2.313 178.510 176.300 -0.172 0.000 1.066 373 M CA 2.090 57.158 55.300 -0.387 0.000 1.107 373 M CB -1.172 30.803 32.600 -1.042 0.000 1.356 373 M HN 0.182 nan 8.290 nan 0.000 0.406 374 G N -0.347 108.515 108.800 0.103 0.000 2.446 374 G HA2 -0.291 3.685 3.960 0.026 0.000 0.217 374 G HA3 -0.291 3.685 3.960 0.026 0.000 0.217 374 G C 1.652 176.642 174.900 0.151 0.000 1.168 374 G CA 1.214 46.475 45.100 0.269 0.000 0.771 374 G HN 0.566 nan 8.290 nan 0.000 0.551 375 K N -0.077 120.430 120.400 0.178 0.000 2.026 375 K HA -0.227 4.109 4.320 0.026 0.000 0.208 375 K C 2.249 178.846 176.600 -0.005 0.000 1.048 375 K CA 1.743 58.068 56.287 0.064 0.000 0.929 375 K CB -0.363 32.208 32.500 0.119 0.000 0.713 375 K HN 0.469 nan 8.250 nan 0.000 0.439 376 H N 0.652 119.640 119.070 -0.137 0.000 2.352 376 H HA -0.103 4.469 4.556 0.027 0.000 0.299 376 H C 1.861 177.016 175.328 -0.288 0.000 1.097 376 H CA 2.074 57.942 56.048 -0.301 0.000 1.311 376 H CB -0.202 29.095 29.762 -0.774 0.000 1.377 376 H HN 0.179 nan 8.280 nan 0.000 0.504 377 L N -0.640 120.328 121.223 -0.425 0.000 2.046 377 L HA -0.139 4.217 4.340 0.026 0.000 0.208 377 L C 2.488 179.154 176.870 -0.339 0.000 1.077 377 L CA 0.966 55.507 54.840 -0.498 0.000 0.747 377 L CB -0.476 41.411 42.059 -0.287 0.000 0.896 377 L HN 0.320 nan 8.230 nan 0.000 0.432 378 L N 0.250 121.426 121.223 -0.078 0.000 2.013 378 L HA -0.256 4.100 4.340 0.026 0.000 0.212 378 L C 2.401 179.245 176.870 -0.043 0.000 1.073 378 L CA 1.872 56.749 54.840 0.061 0.000 0.753 378 L CB -0.536 41.542 42.059 0.031 0.000 0.890 378 L HN 0.237 nan 8.230 nan 0.000 0.432 379 E N -0.643 119.466 120.200 -0.153 0.000 2.077 379 E HA -0.226 4.140 4.350 0.026 0.000 0.193 379 E C 2.169 178.636 176.600 -0.221 0.000 0.989 379 E CA 1.143 57.449 56.400 -0.157 0.000 0.800 379 E CB -0.345 29.275 29.700 -0.134 0.000 0.746 379 E HN 0.669 nan 8.360 nan 0.000 0.452 380 A N 1.032 123.603 122.820 -0.416 0.000 1.877 380 A HA -0.187 4.149 4.320 0.026 0.000 0.216 380 A C 1.886 179.292 177.584 -0.296 0.000 1.186 380 A CA 1.196 52.983 52.037 -0.416 0.000 0.620 380 A CB -0.766 17.856 19.000 -0.629 0.000 0.822 380 A HN 0.134 nan 8.150 nan 0.000 0.443 381 F N 0.400 120.195 119.950 -0.260 0.000 2.025 381 F HA -0.203 4.340 4.527 0.027 0.000 0.297 381 F C 2.338 177.879 175.800 -0.432 0.000 1.132 381 F CA 1.988 59.814 58.000 -0.290 0.000 1.191 381 F CB -0.733 38.136 39.000 -0.219 0.000 0.963 381 F HN 0.153 nan 8.300 nan 0.000 0.481 382 K N -0.553 119.791 120.400 -0.092 0.000 2.127 382 K HA -0.177 4.158 4.320 0.026 0.000 0.208 382 K C 2.214 178.721 176.600 -0.155 0.000 1.047 382 K CA 1.349 57.550 56.287 -0.144 0.000 0.927 382 K CB -0.921 31.561 32.500 -0.030 0.000 0.716 382 K HN 0.413 nan 8.250 nan 0.000 0.450 383 G N 0.404 109.130 108.800 -0.125 0.000 2.650 383 G HA2 -0.167 3.809 3.960 0.026 0.000 0.214 383 G HA3 -0.167 3.809 3.960 0.026 0.000 0.214 383 G C 1.416 176.268 174.900 -0.080 0.000 1.136 383 G CA 0.705 45.758 45.100 -0.079 0.000 0.789 383 G HN 0.387 nan 8.290 nan 0.000 0.536 384 S N -0.170 115.440 115.700 -0.149 0.000 2.446 384 S HA -0.038 4.448 4.470 0.026 0.000 0.225 384 S C 1.988 176.585 174.600 -0.005 0.000 1.016 384 S CA 0.639 58.787 58.200 -0.087 0.000 0.943 384 S CB -0.434 62.721 63.200 -0.076 0.000 0.786 384 S HN 0.392 nan 8.310 nan 0.000 0.508 385 H N 2.261 121.351 119.070 0.033 0.000 2.321 385 H HA 0.096 4.668 4.556 0.027 0.000 0.300 385 H C 2.728 178.063 175.328 0.011 0.000 1.087 385 H CA 1.844 57.903 56.048 0.018 0.000 1.319 385 H CB -0.934 28.834 29.762 0.011 0.000 1.379 385 H HN 0.680 nan 8.280 nan 0.000 0.501 386 K N 1.083 121.556 120.400 0.122 0.000 2.147 386 K HA -0.050 4.286 4.320 0.026 0.000 0.205 386 K C 2.303 178.931 176.600 0.047 0.000 1.049 386 K CA 1.639 57.967 56.287 0.068 0.000 0.936 386 K CB -0.647 31.878 32.500 0.041 0.000 0.722 386 K HN 0.574 nan 8.250 nan 0.000 0.446 387 S N -2.958 112.766 115.700 0.040 0.000 2.559 387 S HA 0.400 4.886 4.470 0.026 0.000 0.226 387 S C 1.916 176.537 174.600 0.035 0.000 1.000 387 S CA 0.902 59.119 58.200 0.029 0.000 0.948 387 S CB 0.341 63.551 63.200 0.016 0.000 0.870 387 S HN 1.474 nan 8.310 nan 0.000 0.497 388 G N 1.363 110.196 108.800 0.054 0.000 2.382 388 G HA2 -0.313 3.663 3.960 0.026 0.000 0.259 388 G HA3 -0.313 3.663 3.960 0.026 0.000 0.259 388 G C 0.411 175.340 174.900 0.050 0.000 1.009 388 G CA 0.621 45.756 45.100 0.059 0.000 0.625 388 G HN 1.245 nan 8.290 nan 0.000 0.541 389 K N 1.055 121.475 120.400 0.034 0.000 2.378 389 K HA 0.613 4.949 4.320 0.026 0.000 0.288 389 K C 0.551 177.166 176.600 0.025 0.000 1.057 389 K CA 0.620 56.922 56.287 0.025 0.000 0.971 389 K CB 0.209 32.718 32.500 0.015 0.000 0.975 389 K HN 0.707 nan 8.250 nan 0.000 0.475 390 Q N 0.877 120.697 119.800 0.033 0.000 2.417 390 Q HA 0.329 4.685 4.340 0.026 0.000 0.241 390 Q C -0.097 175.908 176.000 0.009 0.000 1.008 390 Q CA -0.365 55.463 55.803 0.041 0.000 0.901 390 Q CB 0.631 29.401 28.738 0.053 0.000 1.259 390 Q HN 0.671 nan 8.270 nan 0.000 0.489 391 L N 3.857 125.078 121.223 -0.002 0.000 2.397 391 L HA 0.253 4.609 4.340 0.026 0.000 0.271 391 L C -1.844 174.990 176.870 -0.060 0.000 1.148 391 L CA -1.891 52.897 54.840 -0.086 0.000 0.825 391 L CB 0.321 42.247 42.059 -0.221 0.000 1.117 391 L HN 0.481 nan 8.230 nan 0.000 0.456 392 P HA 0.016 nan 4.420 nan 0.000 0.266 392 P C -2.148 175.100 177.300 -0.086 0.000 1.193 392 P CA -1.087 61.982 63.100 -0.052 0.000 0.770 392 P CB -0.091 31.588 31.700 -0.035 0.000 0.836 393 P HA -0.200 nan 4.420 nan 0.000 0.218 393 P C 1.507 178.832 177.300 0.043 0.000 1.148 393 P CA 1.680 64.802 63.100 0.037 0.000 0.822 393 P CB -0.539 31.203 31.700 0.070 0.000 0.784 394 H N -0.250 118.854 119.070 0.056 0.000 2.423 394 H HA 0.035 4.607 4.556 0.026 0.000 0.297 394 H C 1.911 177.283 175.328 0.074 0.000 1.075 394 H CA 0.641 56.731 56.048 0.070 0.000 1.342 394 H CB -1.068 28.746 29.762 0.087 0.000 1.395 394 H HN 0.128 nan 8.280 nan 0.000 0.530 395 L N 0.746 121.646 121.223 -0.539 0.000 2.056 395 L HA -0.108 4.247 4.340 0.026 0.000 0.207 395 L C 2.882 179.665 176.870 -0.146 0.000 1.078 395 L CA 0.756 55.399 54.840 -0.328 0.000 0.749 395 L CB -0.203 41.607 42.059 -0.416 0.000 0.901 395 L HN 0.122 nan 8.230 nan 0.000 0.433 396 V N -0.432 119.438 119.914 -0.073 0.000 2.358 396 V HA -0.286 3.850 4.120 0.026 0.000 0.246 396 V C 2.410 178.547 176.094 0.071 0.000 1.047 396 V CA 1.755 64.106 62.300 0.086 0.000 1.035 396 V CB -0.473 31.427 31.823 0.128 0.000 0.658 396 V HN 0.425 nan 8.190 nan 0.000 0.452 397 Q N 1.079 120.907 119.800 0.048 0.000 2.084 397 Q HA -0.100 4.255 4.340 0.026 0.000 0.202 397 Q C 2.166 178.189 176.000 0.039 0.000 0.978 397 Q CA 2.213 58.045 55.803 0.049 0.000 0.844 397 Q CB -0.983 27.797 28.738 0.069 0.000 0.898 397 Q HN 0.546 nan 8.270 nan 0.000 0.426 398 G N 0.005 108.836 108.800 0.053 0.000 2.446 398 G HA2 -0.239 3.737 3.960 0.026 0.000 0.217 398 G HA3 -0.239 3.737 3.960 0.026 0.000 0.217 398 G C 1.509 176.399 174.900 -0.017 0.000 1.168 398 G CA 1.150 46.283 45.100 0.056 0.000 0.771 398 G HN 0.549 nan 8.290 nan 0.000 0.551 399 A N 0.799 123.612 122.820 -0.012 0.000 1.892 399 A HA -0.109 4.227 4.320 0.026 0.000 0.218 399 A C 2.302 179.855 177.584 -0.052 0.000 1.188 399 A CA 2.164 54.200 52.037 -0.001 0.000 0.631 399 A CB -0.445 18.660 19.000 0.175 0.000 0.822 399 A HN 0.386 nan 8.150 nan 0.000 0.447 400 K N -0.762 119.622 120.400 -0.025 0.000 2.057 400 K HA -0.073 4.263 4.320 0.026 0.000 0.207 400 K C 1.848 178.371 176.600 -0.129 0.000 1.049 400 K CA 1.571 57.822 56.287 -0.060 0.000 0.931 400 K CB -0.349 32.134 32.500 -0.027 0.000 0.714 400 K HN 0.578 nan 8.250 nan 0.000 0.440 401 I N 0.978 121.474 120.570 -0.124 0.000 2.252 401 I HA -0.281 3.905 4.170 0.026 0.000 0.245 401 I C 2.166 178.084 176.117 -0.332 0.000 1.102 401 I CA 1.096 62.297 61.300 -0.165 0.000 1.385 401 I CB -0.190 37.760 38.000 -0.083 0.000 1.064 401 I HN 0.104 nan 8.210 nan 0.000 0.414 402 L N 0.330 121.302 121.223 -0.418 0.000 2.046 402 L HA -0.225 4.131 4.340 0.026 0.000 0.208 402 L C 2.317 178.406 176.870 -1.302 0.000 1.077 402 L CA 1.307 55.628 54.840 -0.866 0.000 0.747 402 L CB -0.643 40.962 42.059 -0.757 0.000 0.896 402 L HN 0.286 nan 8.230 nan 0.000 0.432 403 N N 0.316 118.593 118.700 -0.705 0.000 2.120 403 N HA -0.144 4.612 4.740 0.026 0.000 0.188 403 N C 1.833 177.119 175.510 -0.373 0.000 1.024 403 N CA 1.451 54.248 53.050 -0.420 0.000 0.852 403 N CB -0.406 38.005 38.487 -0.127 0.000 1.003 403 N HN 0.270 nan 8.380 nan 0.000 0.424 404 G N -0.072 108.520 108.800 -0.347 0.000 2.476 404 G HA2 -0.256 3.719 3.960 0.026 0.000 0.218 404 G HA3 -0.256 3.719 3.960 0.026 0.000 0.218 404 G C 1.575 176.220 174.900 -0.426 0.000 1.164 404 G CA 1.308 46.234 45.100 -0.290 0.000 0.768 404 G HN 0.492 nan 8.290 nan 0.000 0.560 405 A N 0.512 122.915 122.820 -0.696 0.000 1.877 405 A HA 0.135 4.471 4.320 0.026 0.000 0.216 405 A C 2.174 178.994 177.584 -1.274 0.000 1.186 405 A CA 1.570 52.930 52.037 -1.128 0.000 0.620 405 A CB -0.553 17.595 19.000 -1.421 0.000 0.822 405 A HN 0.243 nan 8.150 nan 0.000 0.443 406 F N 0.219 119.590 119.950 -0.966 0.000 2.126 406 F HA -0.145 4.397 4.527 0.026 0.000 0.299 406 F C 2.524 178.223 175.800 -0.167 0.000 1.096 406 F CA 1.244 58.885 58.000 -0.599 0.000 1.255 406 F CB -0.954 37.810 39.000 -0.392 0.000 0.997 406 F HN 0.182 nan 8.300 nan 0.000 0.479 407 R N -0.563 119.938 120.500 0.001 0.000 2.081 407 R HA -0.136 4.220 4.340 0.026 0.000 0.235 407 R C 2.511 178.820 176.300 0.015 0.000 1.131 407 R CA 1.484 57.607 56.100 0.039 0.000 0.960 407 R CB -0.828 29.468 30.300 -0.008 0.000 0.856 407 R HN 0.194 nan 8.270 nan 0.000 0.436 408 S N -0.320 115.308 115.700 -0.119 0.000 2.399 408 S HA -0.117 4.369 4.470 0.026 0.000 0.231 408 S C 1.176 175.824 174.600 0.081 0.000 1.022 408 S CA 0.791 58.953 58.200 -0.063 0.000 0.983 408 S CB -0.061 63.042 63.200 -0.161 0.000 0.803 408 S HN 0.432 nan 8.310 nan 0.000 0.480 409 W N 1.615 122.882 121.300 -0.055 0.000 3.003 409 W HA 0.297 4.975 4.660 0.030 0.000 0.257 409 W C 2.043 178.591 176.519 0.048 0.000 1.308 409 W CA 0.903 58.094 57.345 -0.257 0.000 1.529 409 W CB -1.219 28.123 29.460 -0.197 0.000 1.115 409 W HN 0.518 nan 8.180 nan 0.000 0.659 410 T N -2.351 112.406 114.554 0.339 0.000 3.040 410 T HA 0.130 4.496 4.350 0.026 0.000 0.266 410 T C 0.666 175.479 174.700 0.188 0.000 1.005 410 T CA -0.431 61.837 62.100 0.281 0.000 0.906 410 T CB 0.102 69.148 68.868 0.297 0.000 1.082 410 T HN 0.044 nan 8.240 nan 0.000 0.531 411 K N 1.013 121.513 120.400 0.167 0.000 2.276 411 K HA 0.506 4.842 4.320 0.026 0.000 0.259 411 K C 1.667 178.341 176.600 0.123 0.000 1.001 411 K CA 0.026 56.387 56.287 0.123 0.000 0.927 411 K CB 0.521 33.082 32.500 0.102 0.000 0.969 411 K HN 0.031 nan 8.250 nan 0.000 0.490 412 K N 1.483 121.939 120.400 0.093 0.000 2.034 412 K HA -0.262 4.074 4.320 0.026 0.000 0.214 412 K C 2.573 179.228 176.600 0.091 0.000 1.051 412 K CA 2.888 59.224 56.287 0.082 0.000 0.931 412 K CB -1.972 30.565 32.500 0.061 0.000 0.715 412 K HN 0.842 nan 8.250 nan 0.000 0.446 413 Q N -0.409 119.446 119.800 0.093 0.000 2.515 413 Q HA 0.561 4.917 4.340 0.026 0.000 0.212 413 Q C 1.550 177.628 176.000 0.130 0.000 0.970 413 Q CA 0.910 56.769 55.803 0.094 0.000 0.941 413 Q CB -0.701 28.086 28.738 0.081 0.000 0.998 413 Q HN 1.063 nan 8.270 nan 0.000 0.518 414 A N 0.288 123.212 122.820 0.173 0.000 2.923 414 A HA 0.681 5.017 4.320 0.026 0.000 0.306 414 A C 0.856 178.624 177.584 0.307 0.000 1.542 414 A CA 0.321 52.526 52.037 0.279 0.000 1.225 414 A CB -1.819 17.371 19.000 0.317 0.000 1.147 414 A HN 2.209 nan 8.150 nan 0.000 0.542 415 L N -0.727 120.612 121.223 0.193 0.000 0.658 415 L HA 0.054 4.410 4.340 0.026 0.000 0.357 415 L C 1.263 178.184 176.870 0.086 0.000 1.005 415 L CA 1.028 55.923 54.840 0.093 0.000 1.221 415 L CB -1.459 40.562 42.059 -0.064 0.000 0.022 415 L HN 2.076 nan 8.230 nan 0.000 0.119 416 A N 0.361 123.199 122.820 0.030 0.000 2.308 416 A HA 0.598 4.933 4.320 0.026 0.000 0.217 416 A C 2.004 179.585 177.584 -0.006 0.000 1.216 416 A CA 1.946 53.998 52.037 0.024 0.000 0.864 416 A CB -0.335 18.673 19.000 0.013 0.000 0.902 416 A HN 2.638 nan 8.150 nan 0.000 0.499 417 E N -0.396 119.768 120.200 -0.061 0.000 2.072 417 E HA -0.208 4.158 4.350 0.026 0.000 0.190 417 E C 1.867 178.399 176.600 -0.114 0.000 0.982 417 E CA 1.340 57.664 56.400 -0.127 0.000 0.803 417 E CB -0.953 28.603 29.700 -0.240 0.000 0.755 417 E HN 0.757 nan 8.360 nan 0.000 0.453 418 H N -0.505 118.588 119.070 0.039 0.000 2.363 418 H HA 0.008 4.580 4.556 0.027 0.000 0.301 418 H C 2.155 177.510 175.328 0.045 0.000 1.074 418 H CA 1.648 57.722 56.048 0.043 0.000 1.354 418 H CB -0.088 29.756 29.762 0.136 0.000 1.397 418 H HN 0.642 nan 8.280 nan 0.000 0.516 419 E N 0.869 121.151 120.200 0.136 0.000 2.204 419 E HA -0.169 4.197 4.350 0.026 0.000 0.195 419 E C 1.599 178.183 176.600 -0.028 0.000 0.990 419 E CA 1.038 57.455 56.400 0.028 0.000 0.821 419 E CB 0.055 29.763 29.700 0.013 0.000 0.750 419 E HN 0.217 nan 8.360 nan 0.000 0.477 420 D N 0.286 120.684 120.400 -0.004 0.000 2.263 420 D HA -0.139 4.516 4.640 0.026 0.000 0.208 420 D C 1.059 177.347 176.300 -0.019 0.000 0.971 420 D CA 0.933 54.925 54.000 -0.014 0.000 0.867 420 D CB 0.145 40.945 40.800 0.000 0.000 0.929 420 D HN 0.310 nan 8.370 nan 0.000 0.492 421 E N -0.831 119.366 120.200 -0.005 0.000 2.474 421 E HA 0.055 4.421 4.350 0.026 0.000 0.195 421 E C 0.003 176.520 176.600 -0.137 0.000 1.039 421 E CA -0.384 56.019 56.400 0.005 0.000 0.881 421 E CB 0.602 30.356 29.700 0.089 0.000 0.970 421 E HN 0.185 nan 8.360 nan 0.000 0.486 422 L N 2.457 123.506 121.223 -0.291 0.000 2.367 422 L HA 0.215 4.571 4.340 0.026 0.000 0.275 422 L C -2.493 173.994 176.870 -0.639 0.000 1.129 422 L CA -1.742 52.688 54.840 -0.683 0.000 0.839 422 L CB 0.437 42.095 42.059 -0.669 0.000 1.133 422 L HN -0.231 nan 8.230 nan 0.000 0.453 423 P HA 0.114 nan 4.420 nan 0.000 0.274 423 P C -1.193 175.852 177.300 -0.425 0.000 1.237 423 P CA -0.512 62.133 63.100 -0.758 0.000 0.793 423 P CB 0.319 31.239 31.700 -1.300 0.000 0.977 424 E N 2.841 122.885 120.200 -0.260 0.000 2.481 424 E HA -0.180 4.186 4.350 0.026 0.000 0.263 424 E C 0.017 176.547 176.600 -0.117 0.000 0.992 424 E CA 0.477 56.700 56.400 -0.295 0.000 0.938 424 E CB -0.350 29.092 29.700 -0.430 0.000 0.933 424 E HN 0.537 nan 8.360 nan 0.000 0.453 425 H N -0.241 118.853 119.070 0.039 0.000 3.415 425 H HA -0.197 4.376 4.556 0.027 0.000 0.213 425 H C -0.407 174.940 175.328 0.032 0.000 1.091 425 H CA 1.030 57.099 56.048 0.034 0.000 1.182 425 H CB -2.299 27.483 29.762 0.034 0.000 1.160 425 H HN 0.527 nan 8.280 nan 0.000 0.319 426 F N 1.458 121.320 119.950 -0.147 0.000 2.429 426 F HA 0.284 4.828 4.527 0.029 0.000 0.348 426 F C 1.116 176.785 175.800 -0.220 0.000 1.109 426 F CA -0.053 57.804 58.000 -0.238 0.000 1.232 426 F CB 0.749 39.472 39.000 -0.462 0.000 1.157 426 F HN -0.275 nan 8.300 nan 0.000 0.564 427 K N 5.180 125.504 120.400 -0.128 0.000 2.540 427 K HA 0.244 4.580 4.320 0.026 0.000 0.218 427 K C -2.173 174.369 176.600 -0.097 0.000 1.017 427 K CA -1.742 54.485 56.287 -0.101 0.000 1.029 427 K CB 1.164 33.612 32.500 -0.087 0.000 1.348 427 K HN 0.229 nan 8.250 nan 0.000 0.508 428 P HA -0.225 nan 4.420 nan 0.000 0.214 428 P C 1.500 178.838 177.300 0.062 0.000 1.163 428 P CA 1.501 64.572 63.100 -0.048 0.000 0.883 428 P CB 0.287 31.934 31.700 -0.088 0.000 0.788 429 S N -0.583 115.142 115.700 0.041 0.000 2.380 429 S HA -0.308 4.178 4.470 0.026 0.000 0.229 429 S C 2.235 176.859 174.600 0.039 0.000 1.043 429 S CA 1.764 59.995 58.200 0.052 0.000 1.038 429 S CB -1.420 61.799 63.200 0.032 0.000 0.872 429 S HN 0.069 nan 8.310 nan 0.000 0.456 430 Q N 0.847 120.652 119.800 0.008 0.000 2.083 430 Q HA 0.084 4.440 4.340 0.026 0.000 0.198 430 Q C 2.074 178.075 176.000 0.002 0.000 0.969 430 Q CA 1.287 57.086 55.803 -0.006 0.000 0.838 430 Q CB -0.716 28.001 28.738 -0.035 0.000 0.900 430 Q HN 0.531 nan 8.270 nan 0.000 0.436 431 L N 0.046 121.270 121.223 0.002 0.000 2.012 431 L HA -0.132 4.224 4.340 0.026 0.000 0.210 431 L C 2.008 178.942 176.870 0.107 0.000 1.073 431 L CA 1.787 56.645 54.840 0.031 0.000 0.748 431 L CB -0.665 41.413 42.059 0.031 0.000 0.891 431 L HN 0.393 nan 8.230 nan 0.000 0.431 432 I N -0.563 120.099 120.570 0.153 0.000 2.163 432 I HA -0.339 3.847 4.170 0.026 0.000 0.243 432 I C 2.609 178.778 176.117 0.086 0.000 1.085 432 I CA 1.684 63.087 61.300 0.172 0.000 1.347 432 I CB -0.432 37.676 38.000 0.180 0.000 1.044 432 I HN 0.314 nan 8.210 nan 0.000 0.408 433 K N 0.719 121.152 120.400 0.055 0.000 2.063 433 K HA -0.232 4.104 4.320 0.026 0.000 0.208 433 K C 1.670 178.273 176.600 0.005 0.000 1.048 433 K CA 1.974 58.274 56.287 0.022 0.000 0.928 433 K CB -0.024 32.484 32.500 0.013 0.000 0.713 433 K HN 0.225 nan 8.250 nan 0.000 0.442 434 D N 0.638 121.043 120.400 0.009 0.000 2.144 434 D HA -0.117 4.539 4.640 0.026 0.000 0.200 434 D C 1.927 178.216 176.300 -0.019 0.000 0.978 434 D CA 0.770 54.765 54.000 -0.008 0.000 0.833 434 D CB -0.031 40.765 40.800 -0.006 0.000 0.961 434 D HN 0.193 nan 8.370 nan 0.000 0.470 435 L N 0.524 121.760 121.223 0.022 0.000 2.027 435 L HA -0.120 4.236 4.340 0.026 0.000 0.206 435 L C 2.451 179.281 176.870 -0.066 0.000 1.074 435 L CA 1.070 55.925 54.840 0.025 0.000 0.745 435 L CB -0.348 41.786 42.059 0.126 0.000 0.898 435 L HN -0.016 nan 8.230 nan 0.000 0.433 436 A N 0.068 122.867 122.820 -0.034 0.000 1.908 436 A HA -0.294 4.042 4.320 0.026 0.000 0.218 436 A C 2.356 179.880 177.584 -0.100 0.000 1.181 436 A CA 2.213 54.216 52.037 -0.057 0.000 0.627 436 A CB -0.488 18.496 19.000 -0.027 0.000 0.818 436 A HN 0.377 nan 8.150 nan 0.000 0.445 437 K N -0.582 119.760 120.400 -0.097 0.000 2.025 437 K HA -0.159 4.177 4.320 0.026 0.000 0.207 437 K C 1.760 178.249 176.600 -0.185 0.000 1.049 437 K CA 1.481 57.703 56.287 -0.109 0.000 0.933 437 K CB -0.138 32.317 32.500 -0.074 0.000 0.714 437 K HN 0.375 nan 8.250 nan 0.000 0.438 438 E N 0.714 120.740 120.200 -0.290 0.000 2.204 438 E HA -0.150 4.216 4.350 0.026 0.000 0.194 438 E C 2.041 178.149 176.600 -0.820 0.000 0.989 438 E CA 0.913 56.976 56.400 -0.562 0.000 0.824 438 E CB -0.077 29.153 29.700 -0.784 0.000 0.756 438 E HN 0.465 nan 8.360 nan 0.000 0.477 439 I N 0.670 120.881 120.570 -0.598 0.000 2.252 439 I HA -0.236 3.950 4.170 0.026 0.000 0.245 439 I C 2.581 178.576 176.117 -0.204 0.000 1.102 439 I CA 0.888 61.963 61.300 -0.374 0.000 1.385 439 I CB -0.163 37.744 38.000 -0.155 0.000 1.064 439 I HN -0.010 nan 8.210 nan 0.000 0.414 440 R N 0.697 121.099 120.500 -0.164 0.000 2.083 440 R HA -0.145 4.211 4.340 0.026 0.000 0.237 440 R C 2.304 178.549 176.300 -0.090 0.000 1.137 440 R CA 1.349 57.390 56.100 -0.100 0.000 0.951 440 R CB -0.528 29.723 30.300 -0.081 0.000 0.851 440 R HN 0.353 nan 8.270 nan 0.000 0.434 441 L N 0.065 121.219 121.223 -0.114 0.000 2.187 441 L HA -0.168 4.188 4.340 0.026 0.000 0.213 441 L C 2.580 179.434 176.870 -0.025 0.000 1.100 441 L CA 1.110 55.911 54.840 -0.064 0.000 0.765 441 L CB -0.459 41.577 42.059 -0.039 0.000 0.904 441 L HN 0.235 nan 8.230 nan 0.000 0.437 442 S N -0.444 115.222 115.700 -0.057 0.000 2.406 442 S HA -0.099 4.387 4.470 0.026 0.000 0.224 442 S C 1.772 176.385 174.600 0.021 0.000 1.030 442 S CA 0.580 58.793 58.200 0.021 0.000 0.958 442 S CB 0.072 63.324 63.200 0.086 0.000 0.811 442 S HN 0.401 nan 8.310 nan 0.000 0.489 443 E N 1.182 121.378 120.200 -0.006 0.000 2.153 443 E HA -0.049 4.317 4.350 0.026 0.000 0.194 443 E C -0.143 176.458 176.600 0.001 0.000 0.988 443 E CA 0.550 56.951 56.400 0.001 0.000 0.811 443 E CB -0.132 29.561 29.700 -0.011 0.000 0.746 443 E HN 0.444 nan 8.360 nan 0.000 0.466 444 N N 1.093 119.789 118.700 -0.007 0.000 2.466 444 N HA 0.252 5.008 4.740 0.026 0.000 0.263 444 N C -0.583 174.929 175.510 0.004 0.000 1.178 444 N CA 0.380 53.426 53.050 -0.006 0.000 0.983 444 N CB 1.017 39.495 38.487 -0.016 0.000 1.331 444 N HN 0.133 nan 8.380 nan 0.000 0.500 445 A N 0.000 122.825 122.820 0.009 0.000 2.254 445 A HA 0.000 4.336 4.320 0.026 0.000 0.244 445 A CA 0.000 52.046 52.037 0.015 0.000 0.836 445 A CB 0.000 19.015 19.000 0.026 0.000 0.831 445 A HN 0.000 nan 8.150 nan 0.000 0.486