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 3mfy_1_A DATA FIRST_RESID 61 DATA SEQUENCE PGEPVVGTGA SLSVELGPRL LTSIYDGIQR PLEVIREKTG DFIARGVTAP DATA SEQUENCE ALPRDKKWHF IPKAKVGDKV VGGDIIGEVP ETSIIVHKIM VPPGIEGEIV DATA SEQUENCE EIAEEGDYTI EEVIAKVKTP SGEIKELKMY QRWPVRVKRP YKEKLPPEVP DATA SEQUENCE LITGQRVIDT FFPQAKGGTA AIPGPAGSGK TVTQHQLAKW SDAQVVIYIG DATA SEQUENCE CGERGNEMTD VLEEFPKLKD PKTGKPLMER TVLIANTSNM PVAAREASIY DATA SEQUENCE TGITIAEYFR DMGYDVALMA DSTSRWAEAL XXXXXXXXXX XXXXXXPAYL DATA SEQUENCE ASKLAEFYER AGRVVTLGSD YRVGSVSVIG AVSPPGGDFS EPVVQNTLRV DATA SEQUENCE VKVFWALDAD LARRRHFPAI NWLTSYSLYV DAVKDWWHKN IDPEWKAMRD DATA SEQUENCE KAMALLQKES ELQEIVRIVG PDALPERERA ILLVARMLRE DYLQQDAFDE DATA SEQUENCE VDTYCPPEKQ VTMMRVLLNF YDKTMEAINR GVPLEEIAKL PVREEIGRMK DATA SEQUENCE FERDVSKIRS LIDKTNEQFE ELFKKYGA 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 61 P HA 0.000 nan 4.420 nan 0.000 0.216 61 P C 0.000 177.299 177.300 -0.002 0.000 1.155 61 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 61 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 62 G N 0.665 109.464 108.800 -0.001 0.000 4.740 62 G HA2 0.514 4.476 3.960 0.004 0.000 0.290 62 G HA3 0.514 4.476 3.960 0.004 0.000 0.290 62 G C -0.569 174.331 174.900 -0.001 0.000 1.333 62 G CA -0.179 44.921 45.100 -0.000 0.000 0.923 62 G HN 0.675 nan 8.290 nan 0.000 0.559 63 E N 0.712 120.909 120.200 -0.005 0.000 2.179 63 E HA 0.768 5.121 4.350 0.004 0.000 0.275 63 E C -2.839 173.757 176.600 -0.006 0.000 0.945 63 E CA -2.162 54.234 56.400 -0.007 0.000 0.792 63 E CB 2.352 32.045 29.700 -0.012 0.000 1.125 63 E HN 0.065 nan 8.360 nan 0.000 0.397 64 P HA 0.446 nan 4.420 nan 0.000 0.306 64 P C -1.367 175.933 177.300 -0.001 0.000 1.385 64 P CA -0.789 62.313 63.100 0.003 0.000 0.915 64 P CB 1.581 33.286 31.700 0.009 0.000 1.013 65 V N 3.318 123.231 119.914 -0.001 0.000 2.888 65 V HA 0.197 4.320 4.120 0.004 0.000 0.309 65 V C -0.067 176.028 176.094 0.002 0.000 1.114 65 V CA -0.957 61.340 62.300 -0.005 0.000 0.940 65 V CB 2.781 34.593 31.823 -0.017 0.000 1.021 65 V HN 0.347 nan 8.190 nan 0.000 0.426 66 V N 4.344 124.259 119.914 0.003 0.000 2.872 66 V HA 0.405 4.527 4.120 0.004 0.000 0.302 66 V C 1.172 177.267 176.094 0.001 0.000 1.166 66 V CA 1.470 63.774 62.300 0.007 0.000 1.298 66 V CB -0.821 31.003 31.823 0.002 0.000 0.894 66 V HN 1.729 nan 8.190 nan 0.000 0.509 67 G N 3.545 112.351 108.800 0.010 0.000 2.681 67 G HA2 -0.189 3.773 3.960 0.004 0.000 0.220 67 G HA3 -0.189 3.773 3.960 0.004 0.000 0.220 67 G C -0.070 174.830 174.900 -0.000 0.000 1.353 67 G CA -0.380 44.720 45.100 0.001 0.000 0.872 67 G HN 1.104 nan 8.290 nan 0.000 0.557 68 T N 1.469 116.008 114.554 -0.024 0.000 2.872 68 T HA 0.348 4.700 4.350 0.004 0.000 0.292 68 T C 1.797 176.478 174.700 -0.032 0.000 1.036 68 T CA 1.776 63.850 62.100 -0.042 0.000 1.136 68 T CB 0.155 68.981 68.868 -0.069 0.000 1.052 68 T HN 1.644 nan 8.240 nan 0.000 0.512 69 G N 2.412 111.195 108.800 -0.028 0.000 2.781 69 G HA2 0.343 4.306 3.960 0.004 0.000 0.157 69 G HA3 0.343 4.306 3.960 0.004 0.000 0.157 69 G C 0.424 175.318 174.900 -0.009 0.000 1.823 69 G CA 0.139 45.240 45.100 0.001 0.000 0.932 69 G HN 1.029 nan 8.290 nan 0.000 0.398 70 A N 0.032 122.848 122.820 -0.007 0.000 2.444 70 A HA 0.486 4.808 4.320 0.004 0.000 0.287 70 A C 0.884 178.449 177.584 -0.033 0.000 1.195 70 A CA 0.286 52.314 52.037 -0.015 0.000 0.858 70 A CB -0.255 18.742 19.000 -0.006 0.000 1.117 70 A HN 0.764 nan 8.150 nan 0.000 0.521 71 S N 2.433 118.104 115.700 -0.047 0.000 2.887 71 S HA 0.045 4.517 4.470 0.004 0.000 0.337 71 S C 0.095 174.657 174.600 -0.064 0.000 1.209 71 S CA -0.215 57.942 58.200 -0.071 0.000 1.186 71 S CB -0.774 62.367 63.200 -0.098 0.000 0.925 71 S HN 0.723 nan 8.310 nan 0.000 0.522 72 L N 6.783 127.971 121.223 -0.058 0.000 2.315 72 L HA 0.486 4.828 4.340 0.004 0.000 0.283 72 L C 0.183 177.031 176.870 -0.038 0.000 1.089 72 L CA 0.532 55.350 54.840 -0.037 0.000 0.833 72 L CB 0.629 42.675 42.059 -0.022 0.000 1.170 72 L HN 0.722 nan 8.230 nan 0.000 0.442 73 S N 4.418 120.099 115.700 -0.032 0.000 2.704 73 S HA 0.925 5.397 4.470 0.004 0.000 0.296 73 S C -0.579 174.015 174.600 -0.011 0.000 1.138 73 S CA -0.202 57.985 58.200 -0.022 0.000 0.875 73 S CB 1.716 64.891 63.200 -0.041 0.000 1.151 73 S HN 0.813 nan 8.310 nan 0.000 0.500 74 V N -1.520 118.400 119.914 0.009 0.000 3.001 74 V HA 0.714 4.836 4.120 0.004 0.000 0.314 74 V C -0.830 175.247 176.094 -0.029 0.000 1.099 74 V CA -0.976 61.301 62.300 -0.039 0.000 0.989 74 V CB 1.403 33.204 31.823 -0.036 0.000 1.040 74 V HN 0.999 nan 8.190 nan 0.000 0.434 75 E N 2.352 122.507 120.200 -0.075 0.000 2.174 75 E HA 0.576 4.928 4.350 0.004 0.000 0.282 75 E C -1.266 175.273 176.600 -0.101 0.000 0.992 75 E CA -0.439 55.937 56.400 -0.039 0.000 0.803 75 E CB 1.887 31.515 29.700 -0.120 0.000 1.090 75 E HN 0.594 nan 8.360 nan 0.000 0.396 76 L N 3.206 124.345 121.223 -0.140 0.000 2.324 76 L HA 0.639 4.981 4.340 0.004 0.000 0.274 76 L C 0.283 176.996 176.870 -0.262 0.000 1.012 76 L CA -0.413 54.113 54.840 -0.524 0.000 0.859 76 L CB 1.223 42.525 42.059 -1.262 0.000 1.224 76 L HN 0.686 nan 8.230 nan 0.000 0.429 77 G N 3.187 111.967 108.800 -0.034 0.000 2.428 77 G HA2 0.372 4.334 3.960 0.004 0.000 0.304 77 G HA3 0.372 4.334 3.960 0.004 0.000 0.304 77 G C -3.313 171.392 174.900 -0.326 0.000 1.303 77 G CA -0.802 44.271 45.100 -0.046 0.000 0.825 77 G HN 0.134 nan 8.290 nan 0.000 0.484 78 P HA 0.293 nan 4.420 nan 0.000 0.267 78 P C 0.466 177.498 177.300 -0.446 0.000 1.200 78 P CA 0.354 62.836 63.100 -1.030 0.000 0.772 78 P CB 0.790 31.366 31.700 -1.873 0.000 0.855 79 R N 0.721 121.120 120.500 -0.167 0.000 3.584 79 R HA -0.135 4.208 4.340 0.004 0.000 0.488 79 R C 0.989 177.427 176.300 0.230 0.000 0.869 79 R CA 0.587 56.844 56.100 0.261 0.000 1.325 79 R CB -2.386 28.218 30.300 0.507 0.000 2.015 79 R HN 0.384 nan 8.270 nan 0.000 0.489 80 L N 0.932 122.304 121.223 0.248 0.000 2.046 80 L HA 0.089 4.432 4.340 0.004 0.000 0.208 80 L C 1.087 178.124 176.870 0.278 0.000 1.077 80 L CA 1.621 56.666 54.840 0.341 0.000 0.747 80 L CB -0.228 42.099 42.059 0.447 0.000 0.896 80 L HN 0.220 nan 8.230 nan 0.000 0.432 81 L N 0.230 121.616 121.223 0.271 0.000 2.490 81 L HA 0.070 4.412 4.340 0.004 0.000 0.274 81 L C 1.396 178.329 176.870 0.105 0.000 1.201 81 L CA 0.849 55.780 54.840 0.152 0.000 0.869 81 L CB 0.034 42.165 42.059 0.120 0.000 1.123 81 L HN 0.583 nan 8.230 nan 0.000 0.484 82 T N -1.352 113.233 114.554 0.051 0.000 6.412 82 T HA -0.214 4.138 4.350 0.004 0.000 0.279 82 T C 0.182 174.871 174.700 -0.019 0.000 2.177 82 T CA 0.834 62.951 62.100 0.029 0.000 3.599 82 T CB -1.569 67.328 68.868 0.048 0.000 1.259 82 T HN 0.653 nan 8.240 nan 0.000 1.146 83 S N 0.104 115.763 115.700 -0.069 0.000 2.578 83 S HA 0.751 5.223 4.470 0.004 0.000 0.283 83 S C -0.232 174.148 174.600 -0.367 0.000 1.195 83 S CA -0.865 57.178 58.200 -0.262 0.000 1.050 83 S CB 0.539 63.508 63.200 -0.384 0.000 1.012 83 S HN 0.496 nan 8.310 nan 0.000 0.511 84 I N 4.252 124.573 120.570 -0.415 0.000 2.406 84 I HA 0.464 4.637 4.170 0.004 0.000 0.290 84 I C -0.865 175.026 176.117 -0.377 0.000 0.999 84 I CA -0.339 60.782 61.300 -0.298 0.000 1.124 84 I CB 1.321 39.240 38.000 -0.135 0.000 1.289 84 I HN 0.644 nan 8.210 nan 0.000 0.441 85 Y N 2.630 122.946 120.300 0.027 0.000 2.662 85 Y HA 0.544 5.097 4.550 0.004 0.000 0.335 85 Y C -0.172 175.733 175.900 0.008 0.000 1.066 85 Y CA -1.249 56.864 58.100 0.022 0.000 1.116 85 Y CB 1.207 39.687 38.460 0.033 0.000 1.308 85 Y HN 0.552 nan 8.280 nan 0.000 0.502 86 D N -0.696 119.831 120.400 0.211 0.000 2.478 86 D HA 0.193 4.835 4.640 0.004 0.000 0.263 86 D C 1.396 177.749 176.300 0.089 0.000 1.153 86 D CA -0.358 53.706 54.000 0.107 0.000 1.038 86 D CB 0.299 41.144 40.800 0.076 0.000 1.120 86 D HN 0.720 nan 8.370 nan 0.000 0.564 87 G N -0.685 108.146 108.800 0.051 0.000 2.657 87 G HA2 -0.223 3.739 3.960 0.004 0.000 0.224 87 G HA3 -0.223 3.739 3.960 0.004 0.000 0.224 87 G C 0.938 175.859 174.900 0.036 0.000 1.086 87 G CA 0.835 45.959 45.100 0.039 0.000 0.730 87 G HN 0.445 nan 8.290 nan 0.000 0.602 88 I N -0.640 119.943 120.570 0.022 0.000 3.491 88 I HA 0.229 4.402 4.170 0.004 0.000 0.332 88 I C 0.462 176.534 176.117 -0.076 0.000 1.565 88 I CA -0.210 61.084 61.300 -0.010 0.000 1.050 88 I CB 0.707 38.709 38.000 0.003 0.000 1.348 88 I HN 0.193 nan 8.210 nan 0.000 0.506 89 Q N 1.968 121.696 119.800 -0.121 0.000 2.461 89 Q HA -0.181 4.162 4.340 0.004 0.000 0.298 89 Q C -0.715 175.160 176.000 -0.208 0.000 1.399 89 Q CA 0.428 55.968 55.803 -0.439 0.000 0.778 89 Q CB -0.381 27.983 28.738 -0.623 0.000 1.130 89 Q HN 0.511 nan 8.270 nan 0.000 0.407 90 R N -0.190 120.351 120.500 0.069 0.000 2.460 90 R HA 0.320 4.662 4.340 0.004 0.000 0.303 90 R C -2.005 174.486 176.300 0.319 0.000 0.968 90 R CA -2.017 54.174 56.100 0.153 0.000 0.889 90 R CB 0.880 31.231 30.300 0.085 0.000 1.123 90 R HN -0.036 nan 8.270 nan 0.000 0.455 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 0.510 177.860 177.300 0.083 0.000 1.149 91 P CA 0.969 64.173 63.100 0.173 0.000 0.817 91 P CB 0.247 32.016 31.700 0.116 0.000 0.785 92 L N -1.034 120.237 121.223 0.080 0.000 2.332 92 L HA -0.083 4.259 4.340 0.004 0.000 0.219 92 L C 1.557 178.449 176.870 0.036 0.000 1.199 92 L CA 0.202 55.070 54.840 0.047 0.000 0.830 92 L CB -0.323 41.762 42.059 0.043 0.000 1.192 92 L HN -0.073 nan 8.230 nan 0.000 0.571 93 E N -0.807 119.408 120.200 0.024 0.000 4.416 93 E HA 0.311 4.663 4.350 0.004 0.000 0.416 93 E C 0.427 177.042 176.600 0.025 0.000 1.099 93 E CA -0.272 56.140 56.400 0.020 0.000 2.560 93 E CB -0.175 29.532 29.700 0.011 0.000 1.873 93 E HN 0.322 nan 8.360 nan 0.000 0.726 94 V N -0.921 119.005 119.914 0.020 0.000 0.757 94 V HA -0.338 3.784 4.120 0.004 0.000 0.093 94 V C 0.651 176.761 176.094 0.026 0.000 0.851 94 V CA 1.348 63.660 62.300 0.020 0.000 3.053 94 V CB -1.356 30.478 31.823 0.018 0.000 0.311 94 V HN 0.766 nan 8.190 nan 0.000 0.092 95 I N -1.556 119.029 120.570 0.025 0.000 1.808 95 I HA 0.521 4.693 4.170 0.004 0.000 0.318 95 I C -1.117 175.014 176.117 0.022 0.000 2.914 95 I CA -0.515 60.801 61.300 0.027 0.000 0.979 95 I CB 1.313 39.331 38.000 0.030 0.000 2.244 95 I HN 1.163 nan 8.210 nan 0.000 0.689 96 R N 4.082 124.595 120.500 0.021 0.000 2.535 96 R HA 0.813 5.155 4.340 0.004 0.000 0.274 96 R C -1.884 174.428 176.300 0.019 0.000 1.090 96 R CA -0.265 55.847 56.100 0.019 0.000 0.930 96 R CB 1.873 32.184 30.300 0.018 0.000 1.223 96 R HN 0.724 nan 8.270 nan 0.000 0.441 97 E N 1.574 121.786 120.200 0.019 0.000 2.382 97 E HA 0.268 4.620 4.350 0.004 0.000 0.280 97 E C -1.662 174.950 176.600 0.020 0.000 1.161 97 E CA -0.799 55.612 56.400 0.019 0.000 0.905 97 E CB 1.097 30.806 29.700 0.015 0.000 1.268 97 E HN 0.169 nan 8.360 nan 0.000 0.426 98 K N 1.666 122.078 120.400 0.020 0.000 2.679 98 K HA 0.307 4.630 4.320 0.004 0.000 0.188 98 K C -1.247 175.333 176.600 -0.034 0.000 1.055 98 K CA -0.323 55.978 56.287 0.024 0.000 1.006 98 K CB 0.943 33.490 32.500 0.078 0.000 1.317 98 K HN 0.473 nan 8.250 nan 0.000 0.584 99 T N 0.719 115.237 114.554 -0.059 0.000 2.908 99 T HA 0.419 4.771 4.350 0.004 0.000 0.301 99 T C 0.383 174.918 174.700 -0.275 0.000 1.019 99 T CA 0.793 62.819 62.100 -0.123 0.000 1.152 99 T CB 0.515 69.352 68.868 -0.052 0.000 0.966 99 T HN 0.653 nan 8.240 nan 0.000 0.540 100 G N 2.267 110.781 108.800 -0.477 0.000 2.682 100 G HA2 0.424 4.387 3.960 0.004 0.000 0.303 100 G HA3 0.424 4.387 3.960 0.004 0.000 0.303 100 G C 0.204 174.752 174.900 -0.588 0.000 1.341 100 G CA -0.251 44.343 45.100 -0.844 0.000 0.784 100 G HN 0.601 nan 8.290 nan 0.000 0.497 101 D N -1.105 118.994 120.400 -0.502 0.000 2.144 101 D HA -0.076 4.566 4.640 0.004 0.000 0.200 101 D C 1.838 178.038 176.300 -0.166 0.000 0.978 101 D CA 1.990 55.874 54.000 -0.193 0.000 0.833 101 D CB -0.320 40.475 40.800 -0.008 0.000 0.961 101 D HN 0.364 nan 8.370 nan 0.000 0.470 102 F N -0.192 119.755 119.950 -0.005 0.000 2.234 102 F HA 0.362 4.891 4.527 0.004 0.000 0.296 102 F C 1.025 176.817 175.800 -0.012 0.000 1.089 102 F CA -0.238 57.756 58.000 -0.010 0.000 1.343 102 F CB -0.168 38.826 39.000 -0.009 0.000 1.040 102 F HN 0.029 nan 8.300 nan 0.000 0.498 103 I N -1.504 119.043 120.570 -0.038 0.000 2.298 103 I HA 0.509 4.682 4.170 0.004 0.000 0.315 103 I C -2.052 174.040 176.117 -0.041 0.000 2.427 103 I CA -0.864 60.460 61.300 0.039 0.000 0.946 103 I CB 1.433 39.542 38.000 0.181 0.000 1.762 103 I HN 0.096 nan 8.210 nan 0.000 0.688 104 A N 2.902 125.723 122.820 0.003 0.000 2.577 104 A HA 0.776 5.098 4.320 0.004 0.000 0.297 104 A C -1.594 176.000 177.584 0.018 0.000 1.060 104 A CA -0.528 51.508 52.037 -0.001 0.000 0.697 104 A CB 1.807 20.789 19.000 -0.029 0.000 1.281 104 A HN 0.719 nan 8.150 nan 0.000 0.402 105 R N 1.489 122.005 120.500 0.026 0.000 2.534 105 R HA 0.738 5.080 4.340 0.004 0.000 0.301 105 R C -0.402 175.908 176.300 0.017 0.000 0.961 105 R CA 0.082 56.196 56.100 0.024 0.000 0.871 105 R CB 1.944 32.264 30.300 0.033 0.000 1.170 105 R HN 1.609 nan 8.270 nan 0.000 0.446 106 G N 2.437 111.244 108.800 0.012 0.000 2.750 106 G HA2 0.432 4.395 3.960 0.004 0.000 0.298 106 G HA3 0.432 4.395 3.960 0.004 0.000 0.298 106 G C -1.567 173.339 174.900 0.008 0.000 1.412 106 G CA -0.322 44.785 45.100 0.011 0.000 1.078 106 G HN 0.673 nan 8.290 nan 0.000 0.573 107 V N -1.369 118.552 119.914 0.010 0.000 2.808 107 V HA 0.993 5.116 4.120 0.004 0.000 0.308 107 V C -0.323 175.778 176.094 0.012 0.000 1.099 107 V CA -0.750 61.555 62.300 0.009 0.000 0.920 107 V CB 1.531 33.359 31.823 0.009 0.000 1.014 107 V HN 1.477 nan 8.190 nan 0.000 0.425 108 T N 2.073 116.634 114.554 0.012 0.000 3.393 108 T HA 0.633 4.986 4.350 0.004 0.000 0.433 108 T C -0.359 174.353 174.700 0.020 0.000 1.186 108 T CA 0.784 62.893 62.100 0.016 0.000 1.034 108 T CB -0.307 68.573 68.868 0.019 0.000 1.423 108 T HN 3.022 nan 8.240 nan 0.000 0.425 109 A N 3.943 126.775 122.820 0.020 0.000 5.551 109 A HA 0.301 4.624 4.320 0.004 0.000 0.463 109 A C -2.978 174.618 177.584 0.020 0.000 1.540 109 A CA -0.059 51.994 52.037 0.026 0.000 0.523 109 A CB -1.473 17.552 19.000 0.042 0.000 2.585 109 A HN 0.972 nan 8.150 nan 0.000 0.451 110 P HA 0.698 nan 4.420 nan 0.000 0.317 110 P C 0.273 177.601 177.300 0.048 0.000 1.549 110 P CA 0.170 63.277 63.100 0.012 0.000 1.205 110 P CB 1.836 33.537 31.700 0.003 0.000 1.391 111 A N 3.374 126.205 122.820 0.018 0.000 1.902 111 A HA 0.007 4.329 4.320 0.004 0.000 0.217 111 A C 0.741 178.424 177.584 0.166 0.000 1.181 111 A CA 1.394 53.483 52.037 0.087 0.000 0.623 111 A CB -0.583 18.337 19.000 -0.134 0.000 0.818 111 A HN 0.471 nan 8.150 nan 0.000 0.443 112 L N 0.443 121.684 121.223 0.031 0.000 2.341 112 L HA 0.436 4.779 4.340 0.004 0.000 0.278 112 L C -2.466 174.425 176.870 0.035 0.000 1.005 112 L CA -2.175 52.689 54.840 0.041 0.000 0.818 112 L CB 1.567 43.572 42.059 -0.090 0.000 1.259 112 L HN -0.014 nan 8.230 nan 0.000 0.418 113 P HA 0.147 nan 4.420 nan 0.000 0.268 113 P C 0.023 177.370 177.300 0.077 0.000 1.204 113 P CA -0.366 62.782 63.100 0.080 0.000 0.768 113 P CB 0.843 32.599 31.700 0.093 0.000 0.842 114 R N 1.618 122.143 120.500 0.041 0.000 2.317 114 R HA 0.018 4.361 4.340 0.004 0.000 0.208 114 R C 1.098 177.425 176.300 0.045 0.000 0.914 114 R CA 0.755 56.884 56.100 0.047 0.000 1.060 114 R CB -0.288 30.028 30.300 0.028 0.000 1.015 114 R HN 0.515 nan 8.270 nan 0.000 0.498 115 D N -0.746 119.667 120.400 0.023 0.000 2.301 115 D HA -0.045 4.597 4.640 0.004 0.000 0.206 115 D C 0.291 176.560 176.300 -0.051 0.000 0.979 115 D CA 0.124 54.120 54.000 -0.007 0.000 0.874 115 D CB 0.073 40.865 40.800 -0.013 0.000 0.968 115 D HN -0.016 nan 8.370 nan 0.000 0.510 116 K N 1.431 121.780 120.400 -0.085 0.000 2.322 116 K HA 0.071 4.393 4.320 0.004 0.000 0.283 116 K C -0.014 176.363 176.600 -0.370 0.000 1.042 116 K CA -0.434 55.689 56.287 -0.273 0.000 0.958 116 K CB 0.740 33.007 32.500 -0.389 0.000 0.984 116 K HN -0.296 nan 8.250 nan 0.000 0.473 117 K N 4.023 124.197 120.400 -0.377 0.000 2.297 117 K HA 0.084 4.406 4.320 0.004 0.000 0.286 117 K C -0.940 175.426 176.600 -0.390 0.000 1.053 117 K CA 0.012 56.150 56.287 -0.250 0.000 0.940 117 K CB 0.628 33.038 32.500 -0.150 0.000 1.019 117 K HN 0.500 nan 8.250 nan 0.000 0.475 118 W N 1.043 122.413 121.300 0.116 0.000 2.573 118 W HA 0.139 4.801 4.660 0.004 0.000 0.326 118 W C 0.426 177.064 176.519 0.198 0.000 1.049 118 W CA -0.884 56.555 57.345 0.156 0.000 1.220 118 W CB 0.801 30.359 29.460 0.164 0.000 1.373 118 W HN 0.538 nan 8.180 nan 0.000 0.507 119 H N 3.307 122.603 119.070 0.377 0.000 3.086 119 H HA 0.125 4.684 4.556 0.004 0.000 0.265 119 H C -0.943 174.594 175.328 0.348 0.000 1.092 119 H CA -0.379 55.832 56.048 0.270 0.000 1.487 119 H CB -0.115 29.750 29.762 0.171 0.000 1.514 119 H HN 0.326 nan 8.280 nan 0.000 0.497 120 F N 6.193 126.060 119.950 -0.139 0.000 2.410 120 F HA 0.413 4.942 4.527 0.004 0.000 0.349 120 F C -0.916 174.794 175.800 -0.149 0.000 1.117 120 F CA -0.817 57.189 58.000 0.010 0.000 1.104 120 F CB 0.414 39.581 39.000 0.278 0.000 1.122 120 F HN 0.440 nan 8.300 nan 0.000 0.483 121 I N 8.596 128.713 120.570 -0.756 0.000 2.382 121 I HA 0.333 4.505 4.170 0.004 0.000 0.286 121 I C -2.227 173.347 176.117 -0.906 0.000 1.002 121 I CA -2.311 58.639 61.300 -0.584 0.000 1.135 121 I CB 1.672 39.527 38.000 -0.241 0.000 1.288 121 I HN 0.426 nan 8.210 nan 0.000 0.448 122 P HA 0.130 nan 4.420 nan 0.000 0.271 122 P C -0.488 176.700 177.300 -0.187 0.000 1.218 122 P CA -0.338 62.568 63.100 -0.322 0.000 0.780 122 P CB 1.116 32.831 31.700 0.025 0.000 0.901 123 K N 0.199 120.531 120.400 -0.113 0.000 2.501 123 K HA 0.530 4.852 4.320 0.004 0.000 0.204 123 K C 0.141 176.727 176.600 -0.022 0.000 1.067 123 K CA -0.216 56.031 56.287 -0.067 0.000 1.060 123 K CB 1.182 33.636 32.500 -0.077 0.000 0.873 123 K HN 0.566 nan 8.250 nan 0.000 0.540 124 A N 1.235 124.057 122.820 0.003 0.000 2.593 124 A HA 0.738 5.060 4.320 0.004 0.000 0.290 124 A C -1.192 176.411 177.584 0.031 0.000 1.126 124 A CA -0.701 51.347 52.037 0.018 0.000 0.695 124 A CB 1.748 20.764 19.000 0.027 0.000 1.290 124 A HN 0.092 nan 8.150 nan 0.000 0.414 125 K N -0.365 120.050 120.400 0.026 0.000 2.469 125 K HA 0.729 5.051 4.320 0.004 0.000 0.268 125 K C -1.209 175.404 176.600 0.022 0.000 1.027 125 K CA -0.818 55.486 56.287 0.028 0.000 0.893 125 K CB 1.408 33.921 32.500 0.022 0.000 1.460 125 K HN 0.377 nan 8.250 nan 0.000 0.449 126 V N 1.279 121.206 119.914 0.021 0.000 2.540 126 V HA 0.225 4.347 4.120 0.004 0.000 0.297 126 V C 1.324 177.424 176.094 0.011 0.000 1.024 126 V CA 1.854 64.162 62.300 0.014 0.000 1.105 126 V CB -0.094 31.737 31.823 0.013 0.000 0.938 126 V HN 1.143 nan 8.190 nan 0.000 0.482 127 G N 3.916 112.721 108.800 0.008 0.000 2.238 127 G HA2 -0.175 3.788 3.960 0.004 0.000 0.217 127 G HA3 -0.175 3.788 3.960 0.004 0.000 0.217 127 G C -0.051 174.852 174.900 0.006 0.000 0.996 127 G CA -0.106 44.998 45.100 0.007 0.000 0.632 127 G HN 0.649 nan 8.290 nan 0.000 0.503 128 D N 1.986 122.390 120.400 0.008 0.000 2.455 128 D HA 0.353 4.996 4.640 0.004 0.000 0.241 128 D C 0.640 176.944 176.300 0.005 0.000 1.138 128 D CA 0.454 54.458 54.000 0.007 0.000 0.877 128 D CB 0.742 41.547 40.800 0.009 0.000 1.187 128 D HN 0.196 nan 8.370 nan 0.000 0.451 129 K N 1.273 121.675 120.400 0.004 0.000 2.234 129 K HA 0.376 4.698 4.320 0.004 0.000 0.282 129 K C -0.102 176.500 176.600 0.003 0.000 1.039 129 K CA -0.589 55.700 56.287 0.003 0.000 0.928 129 K CB 1.509 34.011 32.500 0.003 0.000 1.039 129 K HN 0.323 nan 8.250 nan 0.000 0.470 130 V N -0.386 119.529 119.914 0.002 0.000 3.040 130 V HA 0.761 4.884 4.120 0.004 0.000 0.312 130 V C -0.300 175.794 176.094 0.001 0.000 1.115 130 V CA -0.980 61.321 62.300 0.001 0.000 0.998 130 V CB 1.821 33.646 31.823 0.003 0.000 1.042 130 V HN 0.527 nan 8.190 nan 0.000 0.433 131 V N -0.784 119.129 119.914 -0.001 0.000 3.158 131 V HA 1.018 5.140 4.120 0.004 0.000 0.311 131 V C 0.626 176.718 176.094 -0.004 0.000 1.181 131 V CA -0.241 62.058 62.300 -0.001 0.000 1.054 131 V CB 1.253 33.075 31.823 -0.002 0.000 1.085 131 V HN 1.625 nan 8.190 nan 0.000 0.446 132 G N -0.377 108.421 108.800 -0.002 0.000 2.491 132 G HA2 0.498 4.461 3.960 0.004 0.000 0.238 132 G HA3 0.498 4.461 3.960 0.004 0.000 0.238 132 G C 1.142 176.028 174.900 -0.024 0.000 1.277 132 G CA 0.405 45.502 45.100 -0.005 0.000 0.851 132 G HN 2.479 nan 8.290 nan 0.000 0.573 133 G N 1.290 110.071 108.800 -0.033 0.000 2.267 133 G HA2 -0.272 3.690 3.960 0.004 0.000 0.257 133 G HA3 -0.272 3.690 3.960 0.004 0.000 0.257 133 G C 0.355 175.223 174.900 -0.054 0.000 0.998 133 G CA 0.421 45.487 45.100 -0.057 0.000 0.620 133 G HN 0.788 nan 8.290 nan 0.000 0.529 134 D N 0.652 121.032 120.400 -0.033 0.000 2.455 134 D HA 0.312 4.954 4.640 0.004 0.000 0.241 134 D C 1.012 177.297 176.300 -0.026 0.000 1.138 134 D CA 0.312 54.295 54.000 -0.029 0.000 0.877 134 D CB 0.565 41.356 40.800 -0.014 0.000 1.187 134 D HN 0.371 nan 8.370 nan 0.000 0.451 135 I N 3.463 124.012 120.570 -0.035 0.000 2.312 135 I HA 0.115 4.287 4.170 0.004 0.000 0.291 135 I C 1.549 177.661 176.117 -0.009 0.000 1.031 135 I CA -0.283 60.997 61.300 -0.032 0.000 1.293 135 I CB 0.802 38.764 38.000 -0.064 0.000 1.403 135 I HN 0.353 nan 8.210 nan 0.000 0.484 136 I N 2.321 122.907 120.570 0.027 0.000 4.139 136 I HA 0.585 4.758 4.170 0.004 0.000 0.335 136 I C 0.673 176.825 176.117 0.058 0.000 1.327 136 I CA -0.144 61.191 61.300 0.058 0.000 1.112 136 I CB 0.533 38.590 38.000 0.095 0.000 1.058 136 I HN 0.528 nan 8.210 nan 0.000 0.396 137 G N 0.556 109.354 108.800 -0.003 0.000 2.576 137 G HA2 0.570 4.532 3.960 0.004 0.000 0.290 137 G HA3 0.570 4.532 3.960 0.004 0.000 0.290 137 G C -1.969 172.829 174.900 -0.169 0.000 1.442 137 G CA -0.555 44.387 45.100 -0.263 0.000 0.792 137 G HN 0.155 nan 8.290 nan 0.000 0.491 138 E N -0.981 119.057 120.200 -0.271 0.000 2.293 138 E HA 0.602 4.954 4.350 0.004 0.000 0.270 138 E C -1.352 175.230 176.600 -0.029 0.000 0.879 138 E CA -0.860 55.493 56.400 -0.079 0.000 0.756 138 E CB 3.253 32.920 29.700 -0.056 0.000 1.208 138 E HN 0.251 nan 8.360 nan 0.000 0.428 139 V N 3.249 123.223 119.914 0.100 0.000 2.525 139 V HA 0.302 4.424 4.120 0.004 0.000 0.299 139 V C -2.488 173.724 176.094 0.196 0.000 1.034 139 V CA -2.099 60.301 62.300 0.167 0.000 0.863 139 V CB 1.880 33.786 31.823 0.139 0.000 0.999 139 V HN 0.535 nan 8.190 nan 0.000 0.423 140 P HA 0.178 nan 4.420 nan 0.000 0.269 140 P C 0.400 177.868 177.300 0.281 0.000 1.252 140 P CA 0.350 63.582 63.100 0.220 0.000 0.780 140 P CB 0.955 32.775 31.700 0.200 0.000 0.829 141 E N 2.915 123.251 120.200 0.227 0.000 2.038 141 E HA -0.032 4.320 4.350 0.004 0.000 0.190 141 E C 0.510 177.294 176.600 0.306 0.000 0.967 141 E CA 0.882 57.425 56.400 0.238 0.000 0.816 141 E CB 0.230 30.005 29.700 0.125 0.000 0.784 141 E HN 0.475 nan 8.360 nan 0.000 0.456 142 T N -1.858 112.808 114.554 0.185 0.000 2.919 142 T HA 0.209 4.562 4.350 0.004 0.000 0.282 142 T C 1.115 175.869 174.700 0.091 0.000 1.020 142 T CA -0.107 62.073 62.100 0.134 0.000 0.994 142 T CB 1.333 70.248 68.868 0.080 0.000 1.180 142 T HN 0.104 nan 8.240 nan 0.000 0.566 143 S N -0.545 115.187 115.700 0.053 0.000 2.547 143 S HA 0.042 4.514 4.470 0.004 0.000 0.235 143 S C 1.551 176.155 174.600 0.007 0.000 0.980 143 S CA 0.301 58.518 58.200 0.029 0.000 0.941 143 S CB -0.927 62.280 63.200 0.011 0.000 0.763 143 S HN 0.646 nan 8.310 nan 0.000 0.532 144 I N 0.070 120.635 120.570 -0.008 0.000 2.947 144 I HA 0.271 4.444 4.170 0.004 0.000 0.263 144 I C 0.134 176.227 176.117 -0.040 0.000 1.130 144 I CA 0.242 61.516 61.300 -0.043 0.000 1.448 144 I CB 0.226 38.172 38.000 -0.090 0.000 1.222 144 I HN 0.235 nan 8.210 nan 0.000 0.453 145 I N 1.971 122.526 120.570 -0.025 0.000 2.378 145 I HA 0.253 4.426 4.170 0.004 0.000 0.291 145 I C -0.298 175.875 176.117 0.093 0.000 0.992 145 I CA -0.547 60.734 61.300 -0.032 0.000 1.154 145 I CB 1.851 39.767 38.000 -0.139 0.000 1.315 145 I HN -0.263 nan 8.210 nan 0.000 0.448 146 V N 6.164 126.169 119.914 0.153 0.000 2.432 146 V HA 0.142 4.264 4.120 0.004 0.000 0.271 146 V C 0.473 176.719 176.094 0.254 0.000 1.046 146 V CA -0.492 61.923 62.300 0.192 0.000 0.945 146 V CB 0.648 32.565 31.823 0.156 0.000 0.992 146 V HN 0.554 nan 8.190 nan 0.000 0.471 147 H N 6.168 125.318 119.070 0.134 0.000 2.690 147 H HA 0.275 4.833 4.556 0.004 0.000 0.314 147 H C -0.276 175.080 175.328 0.047 0.000 1.069 147 H CA -0.474 55.641 56.048 0.111 0.000 1.436 147 H CB 0.936 30.709 29.762 0.017 0.000 1.462 147 H HN 0.457 nan 8.280 nan 0.000 0.511 148 K N 6.028 126.431 120.400 0.006 0.000 2.248 148 K HA 0.205 4.527 4.320 0.004 0.000 0.281 148 K C 0.035 176.669 176.600 0.056 0.000 1.054 148 K CA -0.820 55.456 56.287 -0.018 0.000 0.903 148 K CB 1.312 33.718 32.500 -0.156 0.000 1.077 148 K HN 0.450 nan 8.250 nan 0.000 0.474 149 I N 5.074 125.710 120.570 0.111 0.000 2.322 149 I HA 0.242 4.414 4.170 0.004 0.000 0.292 149 I C 0.463 176.634 176.117 0.089 0.000 1.060 149 I CA -0.160 61.238 61.300 0.163 0.000 1.309 149 I CB -0.153 38.006 38.000 0.265 0.000 1.415 149 I HN 0.416 nan 8.210 nan 0.000 0.492 150 M N 5.303 124.946 119.600 0.072 0.000 2.508 150 M HA 0.440 4.923 4.480 0.004 0.000 0.327 150 M C -0.208 176.115 176.300 0.039 0.000 1.160 150 M CA -1.039 54.276 55.300 0.026 0.000 0.980 150 M CB 2.478 35.066 32.600 -0.021 0.000 1.693 150 M HN 0.105 nan 8.290 nan 0.000 0.452 151 V N 3.189 123.113 119.914 0.017 0.000 2.585 151 V HA 0.106 4.228 4.120 0.004 0.000 0.296 151 V C -2.131 173.974 176.094 0.019 0.000 1.035 151 V CA -1.058 61.250 62.300 0.013 0.000 1.084 151 V CB -0.100 31.726 31.823 0.006 0.000 0.953 151 V HN 0.625 nan 8.190 nan 0.000 0.483 152 P HA 0.213 nan 4.420 nan 0.000 0.271 152 P C -2.603 174.738 177.300 0.069 0.000 1.218 152 P CA -1.263 61.874 63.100 0.062 0.000 0.780 152 P CB -0.062 31.681 31.700 0.072 0.000 0.901 153 P HA 0.081 nan 4.420 nan 0.000 0.265 153 P C 0.920 178.309 177.300 0.149 0.000 1.193 153 P CA 1.165 64.319 63.100 0.091 0.000 0.765 153 P CB 0.110 31.850 31.700 0.066 0.000 0.823 154 G N 2.226 111.078 108.800 0.087 0.000 2.176 154 G HA2 -0.187 3.775 3.960 0.004 0.000 0.232 154 G HA3 -0.187 3.775 3.960 0.004 0.000 0.232 154 G C 0.014 174.938 174.900 0.040 0.000 0.986 154 G CA -0.454 44.687 45.100 0.069 0.000 0.643 154 G HN 0.479 nan 8.290 nan 0.000 0.522 155 I N 1.704 122.295 120.570 0.035 0.000 2.377 155 I HA 0.588 4.760 4.170 0.004 0.000 0.293 155 I C 0.150 176.274 176.117 0.011 0.000 0.987 155 I CA -0.655 60.656 61.300 0.017 0.000 1.185 155 I CB 1.599 39.607 38.000 0.013 0.000 1.341 155 I HN 0.479 nan 8.210 nan 0.000 0.455 156 E N 4.860 125.064 120.200 0.006 0.000 2.413 156 E HA 0.837 5.189 4.350 0.004 0.000 0.277 156 E C -0.584 176.017 176.600 0.001 0.000 0.958 156 E CA -0.869 55.533 56.400 0.003 0.000 0.779 156 E CB 2.840 32.542 29.700 0.004 0.000 1.278 156 E HN 0.759 nan 8.360 nan 0.000 0.456 157 G N 0.988 109.788 108.800 0.000 0.000 2.291 157 G HA2 0.006 3.968 3.960 0.004 0.000 0.249 157 G HA3 0.006 3.968 3.960 0.004 0.000 0.249 157 G C -1.537 173.363 174.900 -0.000 0.000 1.340 157 G CA -0.414 44.686 45.100 -0.000 0.000 1.017 157 G HN 0.704 nan 8.290 nan 0.000 0.470 158 E N -0.203 119.996 120.200 -0.001 0.000 2.179 158 E HA 0.574 4.927 4.350 0.004 0.000 0.275 158 E C -0.178 176.422 176.600 -0.001 0.000 0.945 158 E CA -0.814 55.586 56.400 0.000 0.000 0.792 158 E CB 1.179 30.879 29.700 0.000 0.000 1.125 158 E HN 0.391 nan 8.360 nan 0.000 0.397 159 I N 5.307 125.878 120.570 0.002 0.000 2.505 159 I HA -0.035 4.137 4.170 0.004 0.000 0.287 159 I C 1.210 177.328 176.117 0.001 0.000 1.104 159 I CA -0.069 61.232 61.300 0.002 0.000 1.387 159 I CB 0.766 38.772 38.000 0.009 0.000 1.404 159 I HN 0.495 nan 8.210 nan 0.000 0.528 160 V N 1.741 121.652 119.914 -0.004 0.000 3.660 160 V HA 0.334 4.456 4.120 0.004 0.000 0.276 160 V C 0.437 176.528 176.094 -0.006 0.000 1.317 160 V CA 0.246 62.544 62.300 -0.004 0.000 1.097 160 V CB -0.246 31.573 31.823 -0.007 0.000 0.863 160 V HN 0.809 nan 8.190 nan 0.000 0.438 161 E N -0.251 119.943 120.200 -0.010 0.000 2.343 161 E HA 0.661 5.014 4.350 0.004 0.000 0.286 161 E C -1.842 174.746 176.600 -0.020 0.000 0.915 161 E CA -0.493 55.898 56.400 -0.015 0.000 0.784 161 E CB 2.703 32.386 29.700 -0.028 0.000 1.251 161 E HN 0.375 nan 8.360 nan 0.000 0.407 162 I N 3.078 123.644 120.570 -0.006 0.000 2.656 162 I HA 0.687 4.860 4.170 0.004 0.000 0.292 162 I C -0.753 175.370 176.117 0.010 0.000 1.144 162 I CA -0.482 60.822 61.300 0.007 0.000 1.038 162 I CB 1.620 39.663 38.000 0.071 0.000 1.244 162 I HN 0.698 nan 8.210 nan 0.000 0.420 163 A N 5.133 127.913 122.820 -0.068 0.000 2.507 163 A HA 0.276 4.598 4.320 0.004 0.000 0.235 163 A C 0.054 177.757 177.584 0.198 0.000 1.070 163 A CA 0.087 52.087 52.037 -0.062 0.000 0.768 163 A CB 0.115 18.808 19.000 -0.512 0.000 1.011 163 A HN 0.794 nan 8.150 nan 0.000 0.502 164 E N 0.076 120.411 120.200 0.224 0.000 2.345 164 E HA 0.260 4.613 4.350 0.004 0.000 0.259 164 E C 0.180 176.997 176.600 0.361 0.000 1.117 164 E CA -0.311 56.234 56.400 0.241 0.000 0.913 164 E CB 0.554 30.359 29.700 0.176 0.000 1.057 164 E HN 0.687 nan 8.360 nan 0.000 0.432 165 E N 0.280 120.618 120.200 0.229 0.000 2.585 165 E HA 0.205 4.557 4.350 0.004 0.000 0.252 165 E C -0.391 176.300 176.600 0.151 0.000 0.981 165 E CA 0.398 56.894 56.400 0.159 0.000 0.943 165 E CB -0.009 29.732 29.700 0.069 0.000 0.923 165 E HN 0.554 nan 8.360 nan 0.000 0.486 166 G N 3.616 112.459 108.800 0.072 0.000 2.488 166 G HA2 0.149 4.111 3.960 0.004 0.000 0.301 166 G HA3 0.149 4.111 3.960 0.004 0.000 0.301 166 G C -1.643 172.975 174.900 -0.468 0.000 1.339 166 G CA -0.800 44.179 45.100 -0.202 0.000 0.803 166 G HN 0.480 nan 8.290 nan 0.000 0.482 167 D N 0.236 120.306 120.400 -0.551 0.000 2.233 167 D HA 0.616 5.258 4.640 0.004 0.000 0.240 167 D C -1.104 174.850 176.300 -0.577 0.000 1.074 167 D CA 0.444 54.243 54.000 -0.335 0.000 0.838 167 D CB 1.502 42.242 40.800 -0.101 0.000 1.124 167 D HN 0.248 nan 8.370 nan 0.000 0.475 168 Y N -0.612 119.771 120.300 0.139 0.000 2.562 168 Y HA 0.314 4.866 4.550 0.004 0.000 0.345 168 Y C 0.809 176.801 175.900 0.154 0.000 1.045 168 Y CA -1.123 57.041 58.100 0.107 0.000 1.028 168 Y CB 1.604 40.097 38.460 0.055 0.000 1.297 168 Y HN 0.139 nan 8.280 nan 0.000 0.463 169 T N -1.241 113.482 114.554 0.281 0.000 2.918 169 T HA 0.380 4.732 4.350 0.004 0.000 0.283 169 T C 1.061 175.924 174.700 0.272 0.000 1.001 169 T CA -0.680 61.565 62.100 0.241 0.000 1.041 169 T CB 0.756 69.706 68.868 0.137 0.000 1.028 169 T HN 0.727 nan 8.240 nan 0.000 0.511 170 I N -1.246 119.500 120.570 0.293 0.000 2.756 170 I HA 0.044 4.216 4.170 0.004 0.000 0.262 170 I C 1.690 178.006 176.117 0.332 0.000 1.225 170 I CA 0.810 62.294 61.300 0.307 0.000 1.472 170 I CB -0.442 37.725 38.000 0.279 0.000 1.094 170 I HN 0.481 nan 8.210 nan 0.000 0.454 171 E N 1.886 122.231 120.200 0.241 0.000 2.435 171 E HA 0.051 4.403 4.350 0.004 0.000 0.195 171 E C 0.193 176.848 176.600 0.092 0.000 1.029 171 E CA 0.220 56.745 56.400 0.209 0.000 0.865 171 E CB -0.092 29.699 29.700 0.153 0.000 0.833 171 E HN 0.699 nan 8.360 nan 0.000 0.510 172 E N 1.080 121.323 120.200 0.071 0.000 2.384 172 E HA 0.103 4.455 4.350 0.004 0.000 0.266 172 E C -0.391 176.134 176.600 -0.124 0.000 1.012 172 E CA -0.105 56.285 56.400 -0.016 0.000 0.901 172 E CB 1.601 31.309 29.700 0.013 0.000 0.967 172 E HN -0.185 nan 8.360 nan 0.000 0.435 173 V N 5.113 124.934 119.914 -0.155 0.000 2.372 173 V HA -0.018 4.104 4.120 0.004 0.000 0.261 173 V C 0.840 176.745 176.094 -0.314 0.000 1.055 173 V CA 0.047 62.233 62.300 -0.191 0.000 0.930 173 V CB 0.140 31.886 31.823 -0.129 0.000 1.031 173 V HN 0.529 nan 8.190 nan 0.000 0.479 174 I N 2.479 122.802 120.570 -0.410 0.000 3.793 174 I HA 0.696 4.868 4.170 0.004 0.000 0.315 174 I C 0.742 176.613 176.117 -0.409 0.000 1.275 174 I CA 0.214 61.124 61.300 -0.649 0.000 1.214 174 I CB -0.353 36.948 38.000 -1.166 0.000 1.018 174 I HN 0.498 nan 8.210 nan 0.000 0.439 175 A N 0.046 122.724 122.820 -0.236 0.000 2.567 175 A HA 0.753 5.075 4.320 0.004 0.000 0.291 175 A C -1.276 176.251 177.584 -0.095 0.000 1.048 175 A CA -0.936 51.025 52.037 -0.126 0.000 0.661 175 A CB 0.981 19.944 19.000 -0.062 0.000 1.288 175 A HN 0.090 nan 8.150 nan 0.000 0.424 176 K N 0.419 120.782 120.400 -0.061 0.000 2.427 176 K HA 0.660 4.983 4.320 0.004 0.000 0.252 176 K C -1.532 175.050 176.600 -0.030 0.000 0.931 176 K CA -0.695 55.563 56.287 -0.047 0.000 0.793 176 K CB 2.592 35.067 32.500 -0.042 0.000 1.211 176 K HN 0.438 nan 8.250 nan 0.000 0.426 177 V N 2.778 122.676 119.914 -0.027 0.000 2.448 177 V HA 0.287 4.410 4.120 0.004 0.000 0.295 177 V C -0.334 175.751 176.094 -0.015 0.000 1.025 177 V CA -0.894 61.396 62.300 -0.017 0.000 0.859 177 V CB 1.587 33.402 31.823 -0.013 0.000 0.988 177 V HN 0.625 nan 8.190 nan 0.000 0.431 178 K N 3.673 124.067 120.400 -0.011 0.000 2.284 178 K HA 0.363 4.686 4.320 0.004 0.000 0.287 178 K C 0.535 177.132 176.600 -0.006 0.000 1.081 178 K CA -0.295 55.987 56.287 -0.009 0.000 0.910 178 K CB 0.772 33.267 32.500 -0.007 0.000 1.088 178 K HN 0.938 nan 8.250 nan 0.000 0.478 179 T N 1.694 116.244 114.554 -0.007 0.000 2.766 179 T HA 0.162 4.515 4.350 0.004 0.000 0.295 179 T C -1.654 173.044 174.700 -0.004 0.000 1.024 179 T CA -1.384 60.714 62.100 -0.004 0.000 1.018 179 T CB 0.669 69.534 68.868 -0.005 0.000 1.002 179 T HN 0.352 nan 8.240 nan 0.000 0.532 180 P HA -0.062 nan 4.420 nan 0.000 0.215 180 P C 1.965 179.264 177.300 -0.003 0.000 1.153 180 P CA 1.061 64.160 63.100 -0.002 0.000 0.853 180 P CB -0.243 31.456 31.700 -0.001 0.000 0.788 181 S N -1.818 113.880 115.700 -0.003 0.000 2.407 181 S HA -0.132 4.340 4.470 0.004 0.000 0.235 181 S C 1.733 176.331 174.600 -0.005 0.000 1.036 181 S CA 1.805 60.002 58.200 -0.004 0.000 1.013 181 S CB -1.122 62.075 63.200 -0.005 0.000 0.820 181 S HN 0.425 nan 8.310 nan 0.000 0.476 182 G N 0.463 109.260 108.800 -0.005 0.000 2.195 182 G HA2 -0.237 3.725 3.960 0.004 0.000 0.224 182 G HA3 -0.237 3.725 3.960 0.004 0.000 0.224 182 G C -0.061 174.835 174.900 -0.007 0.000 0.990 182 G CA 0.231 45.328 45.100 -0.006 0.000 0.639 182 G HN 0.556 nan 8.290 nan 0.000 0.514 183 E N 0.917 121.112 120.200 -0.008 0.000 2.376 183 E HA 0.351 4.703 4.350 0.004 0.000 0.266 183 E C 0.275 176.868 176.600 -0.012 0.000 1.009 183 E CA -0.417 55.977 56.400 -0.010 0.000 0.902 183 E CB 0.207 29.901 29.700 -0.010 0.000 0.972 183 E HN 0.163 nan 8.360 nan 0.000 0.439 184 I N 5.451 126.012 120.570 -0.015 0.000 2.297 184 I HA 0.192 4.365 4.170 0.004 0.000 0.291 184 I C -0.075 176.028 176.117 -0.023 0.000 1.033 184 I CA -0.520 60.769 61.300 -0.018 0.000 1.253 184 I CB 0.788 38.778 38.000 -0.018 0.000 1.396 184 I HN 0.351 nan 8.210 nan 0.000 0.476 185 K N 6.385 126.770 120.400 -0.025 0.000 2.185 185 K HA 0.422 4.744 4.320 0.004 0.000 0.269 185 K C -0.118 176.456 176.600 -0.043 0.000 0.987 185 K CA -0.511 55.757 56.287 -0.032 0.000 0.865 185 K CB 1.797 34.281 32.500 -0.026 0.000 1.090 185 K HN 0.498 nan 8.250 nan 0.000 0.450 186 E N 3.698 123.865 120.200 -0.055 0.000 2.156 186 E HA 0.349 4.701 4.350 0.004 0.000 0.279 186 E C -0.332 176.211 176.600 -0.095 0.000 0.965 186 E CA -0.530 55.826 56.400 -0.073 0.000 0.789 186 E CB 1.259 30.916 29.700 -0.072 0.000 1.098 186 E HN 0.263 nan 8.360 nan 0.000 0.397 187 L N 3.149 124.307 121.223 -0.107 0.000 2.329 187 L HA 0.484 4.826 4.340 0.004 0.000 0.279 187 L C 0.240 177.007 176.870 -0.171 0.000 1.014 187 L CA -0.859 53.906 54.840 -0.125 0.000 0.814 187 L CB 1.131 43.140 42.059 -0.084 0.000 1.257 187 L HN 0.373 nan 8.230 nan 0.000 0.424 188 K N 2.025 122.300 120.400 -0.208 0.000 2.393 188 K HA 0.513 4.836 4.320 0.004 0.000 0.241 188 K C 0.375 176.885 176.600 -0.151 0.000 1.055 188 K CA -0.872 55.284 56.287 -0.218 0.000 0.951 188 K CB 1.501 33.815 32.500 -0.311 0.000 1.285 188 K HN 0.521 nan 8.250 nan 0.000 0.500 189 M N 0.431 119.993 119.600 -0.064 0.000 2.618 189 M HA 0.032 4.514 4.480 0.004 0.000 0.240 189 M C -0.342 176.007 176.300 0.082 0.000 1.123 189 M CA 0.814 56.130 55.300 0.026 0.000 1.060 189 M CB -0.028 32.603 32.600 0.053 0.000 1.535 189 M HN 0.495 nan 8.290 nan 0.000 0.507 190 Y N -0.720 119.561 120.300 -0.032 0.000 2.634 190 Y HA 0.677 5.230 4.550 0.004 0.000 0.340 190 Y C -0.802 175.081 175.900 -0.028 0.000 1.058 190 Y CA -1.482 56.593 58.100 -0.042 0.000 1.081 190 Y CB 0.801 39.223 38.460 -0.064 0.000 1.295 190 Y HN 0.113 nan 8.280 nan 0.000 0.487 191 Q N 0.976 120.757 119.800 -0.031 0.000 2.626 191 Q HA 0.685 5.027 4.340 0.004 0.000 0.300 191 Q C -1.807 174.232 176.000 0.065 0.000 0.988 191 Q CA -1.376 54.375 55.803 -0.087 0.000 0.761 191 Q CB 2.600 31.329 28.738 -0.016 0.000 1.494 191 Q HN 0.848 nan 8.270 nan 0.000 0.439 192 R N -0.002 120.549 120.500 0.084 0.000 2.740 192 R HA 0.574 4.916 4.340 0.004 0.000 0.282 192 R C -1.707 174.720 176.300 0.211 0.000 0.969 192 R CA -0.586 55.584 56.100 0.117 0.000 0.918 192 R CB 2.004 32.347 30.300 0.073 0.000 1.175 192 R HN 0.704 nan 8.270 nan 0.000 0.464 193 W N 4.508 125.781 121.300 -0.046 0.000 3.274 193 W HA 0.317 4.979 4.660 0.003 0.000 0.327 193 W C -2.827 173.679 176.519 -0.020 0.000 1.172 193 W CA -2.154 55.172 57.345 -0.031 0.000 1.217 193 W CB 2.130 31.574 29.460 -0.028 0.000 1.376 193 W HN 0.381 nan 8.180 nan 0.000 0.507 194 P HA -0.029 nan 4.420 nan 0.000 0.271 194 P C 0.788 178.057 177.300 -0.051 0.000 1.226 194 P CA 0.308 63.226 63.100 -0.302 0.000 0.765 194 P CB 0.955 32.407 31.700 -0.412 0.000 0.835 195 V N 2.343 122.292 119.914 0.058 0.000 2.626 195 V HA -0.116 4.006 4.120 0.004 0.000 0.252 195 V C 1.849 178.029 176.094 0.143 0.000 1.067 195 V CA 1.262 63.666 62.300 0.172 0.000 1.081 195 V CB -1.248 30.677 31.823 0.169 0.000 0.686 195 V HN 0.339 nan 8.190 nan 0.000 0.468 196 R N 0.053 120.552 120.500 -0.002 0.000 2.313 196 R HA 0.310 4.652 4.340 0.004 0.000 0.199 196 R C -0.047 176.241 176.300 -0.020 0.000 0.958 196 R CA 0.073 56.104 56.100 -0.114 0.000 1.047 196 R CB 0.372 30.551 30.300 -0.202 0.000 0.955 196 R HN 0.499 nan 8.270 nan 0.000 0.481 197 V N 3.012 122.972 119.914 0.077 0.000 2.370 197 V HA 0.117 4.239 4.120 0.004 0.000 0.283 197 V C -0.046 176.317 176.094 0.449 0.000 1.023 197 V CA -1.118 61.287 62.300 0.175 0.000 0.857 197 V CB 1.440 33.273 31.823 0.018 0.000 0.985 197 V HN 0.191 nan 8.190 nan 0.000 0.443 198 K N 5.511 126.096 120.400 0.308 0.000 2.412 198 K HA 0.307 4.629 4.320 0.004 0.000 0.281 198 K C -0.112 176.654 176.600 0.276 0.000 1.027 198 K CA -0.426 56.023 56.287 0.272 0.000 0.989 198 K CB 0.897 33.516 32.500 0.199 0.000 0.935 198 K HN 0.530 nan 8.250 nan 0.000 0.475 199 R N 3.425 123.944 120.500 0.031 0.000 2.570 199 R HA 0.087 4.429 4.340 0.004 0.000 0.277 199 R C -1.899 174.339 176.300 -0.104 0.000 1.039 199 R CA -1.276 54.596 56.100 -0.379 0.000 1.065 199 R CB -0.037 29.919 30.300 -0.573 0.000 0.964 199 R HN 0.632 nan 8.270 nan 0.000 0.428 200 P HA 0.097 nan 4.420 nan 0.000 0.274 200 P C -1.361 175.881 177.300 -0.097 0.000 1.246 200 P CA -0.023 62.972 63.100 -0.176 0.000 0.795 200 P CB 0.543 32.178 31.700 -0.110 0.000 1.006 201 Y N -3.022 117.243 120.300 -0.059 0.000 2.689 201 Y HA 0.463 5.015 4.550 0.003 0.000 0.333 201 Y C 1.006 176.880 175.900 -0.043 0.000 1.208 201 Y CA -1.102 56.957 58.100 -0.069 0.000 1.055 201 Y CB 0.394 38.809 38.460 -0.075 0.000 1.304 201 Y HN 0.100 nan 8.280 nan 0.000 0.455 202 K N 0.182 120.679 120.400 0.163 0.000 2.116 202 K HA 0.025 4.348 4.320 0.004 0.000 0.203 202 K C -0.260 176.446 176.600 0.177 0.000 1.052 202 K CA 1.640 57.983 56.287 0.095 0.000 0.952 202 K CB 0.382 32.919 32.500 0.060 0.000 0.729 202 K HN 0.756 nan 8.250 nan 0.000 0.446 203 E N 0.653 121.062 120.200 0.348 0.000 2.422 203 E HA 0.097 4.449 4.350 0.004 0.000 0.289 203 E C -1.918 174.783 176.600 0.169 0.000 0.985 203 E CA -0.509 56.055 56.400 0.274 0.000 0.812 203 E CB 1.498 31.280 29.700 0.137 0.000 1.226 203 E HN -0.188 nan 8.360 nan 0.000 0.419 204 K N 4.762 125.242 120.400 0.134 0.000 2.285 204 K HA 0.341 4.663 4.320 0.004 0.000 0.286 204 K C -0.813 175.770 176.600 -0.030 0.000 1.072 204 K CA -0.270 55.950 56.287 -0.111 0.000 0.913 204 K CB 0.404 32.867 32.500 -0.063 0.000 1.067 204 K HN 0.418 nan 8.250 nan 0.000 0.479 205 L N 6.767 127.954 121.223 -0.061 0.000 2.397 205 L HA 0.326 4.668 4.340 0.004 0.000 0.271 205 L C -1.744 175.116 176.870 -0.016 0.000 1.148 205 L CA -2.131 52.697 54.840 -0.019 0.000 0.825 205 L CB 0.459 42.504 42.059 -0.024 0.000 1.117 205 L HN 0.618 nan 8.230 nan 0.000 0.456 206 P HA 0.121 nan 4.420 nan 0.000 0.269 206 P C -2.453 174.849 177.300 0.003 0.000 1.209 206 P CA -0.988 62.128 63.100 0.028 0.000 0.776 206 P CB -0.338 31.390 31.700 0.047 0.000 0.876 207 P HA -0.012 nan 4.420 nan 0.000 0.264 207 P C 0.363 177.641 177.300 -0.036 0.000 1.183 207 P CA 0.643 63.704 63.100 -0.065 0.000 0.763 207 P CB 0.534 32.230 31.700 -0.008 0.000 0.807 208 E N 2.049 122.190 120.200 -0.098 0.000 2.714 208 E HA 0.044 4.397 4.350 0.004 0.000 0.240 208 E C -0.655 175.863 176.600 -0.137 0.000 1.102 208 E CA -0.021 56.346 56.400 -0.054 0.000 1.758 208 E CB 0.591 30.282 29.700 -0.014 0.000 2.849 208 E HN 0.226 nan 8.360 nan 0.000 1.071 209 V N 3.416 123.171 119.914 -0.265 0.000 2.435 209 V HA 0.587 4.709 4.120 0.004 0.000 0.290 209 V C -2.781 172.947 176.094 -0.610 0.000 1.030 209 V CA -2.407 59.558 62.300 -0.557 0.000 0.881 209 V CB 1.588 33.096 31.823 -0.526 0.000 0.983 209 V HN 0.039 nan 8.190 nan 0.000 0.445 210 P HA 0.134 nan 4.420 nan 0.000 0.271 210 P C -0.602 176.409 177.300 -0.483 0.000 1.216 210 P CA -0.313 62.458 63.100 -0.547 0.000 0.776 210 P CB 1.032 32.384 31.700 -0.580 0.000 0.881 211 L N 4.561 125.641 121.223 -0.239 0.000 2.342 211 L HA 0.239 4.582 4.340 0.004 0.000 0.285 211 L C -0.057 176.766 176.870 -0.078 0.000 1.095 211 L CA -0.179 54.577 54.840 -0.141 0.000 0.843 211 L CB -0.848 41.191 42.059 -0.033 0.000 1.201 211 L HN 0.203 nan 8.230 nan 0.000 0.445 212 I N 4.923 125.420 120.570 -0.121 0.000 2.436 212 I HA 0.071 4.243 4.170 0.004 0.000 0.289 212 I C 1.383 177.549 176.117 0.081 0.000 1.083 212 I CA 0.322 61.603 61.300 -0.031 0.000 1.372 212 I CB 0.846 38.814 38.000 -0.054 0.000 1.408 212 I HN 0.790 nan 8.210 nan 0.000 0.516 213 T N 0.918 115.515 114.554 0.073 0.000 3.037 213 T HA 0.183 4.535 4.350 0.004 0.000 0.251 213 T C 1.540 176.289 174.700 0.081 0.000 1.079 213 T CA 0.370 62.526 62.100 0.094 0.000 1.067 213 T CB 0.443 69.304 68.868 -0.012 0.000 0.948 213 T HN 0.887 nan 8.240 nan 0.000 0.496 214 G N 1.601 110.319 108.800 -0.136 0.000 2.189 214 G HA2 -0.232 3.730 3.960 0.004 0.000 0.267 214 G HA3 -0.232 3.730 3.960 0.004 0.000 0.267 214 G C -0.074 174.561 174.900 -0.442 0.000 0.975 214 G CA 0.147 44.866 45.100 -0.636 0.000 0.644 214 G HN 0.650 nan 8.290 nan 0.000 0.537 215 Q N 0.015 119.675 119.800 -0.235 0.000 2.303 215 Q HA 0.482 4.824 4.340 0.004 0.000 0.257 215 Q C 1.412 177.304 176.000 -0.181 0.000 0.941 215 Q CA -0.540 55.137 55.803 -0.210 0.000 0.931 215 Q CB 1.036 29.674 28.738 -0.168 0.000 1.215 215 Q HN 0.516 nan 8.270 nan 0.000 0.437 216 R N 0.975 121.329 120.500 -0.242 0.000 2.080 216 R HA -0.141 4.201 4.340 0.004 0.000 0.236 216 R C 1.956 178.214 176.300 -0.069 0.000 1.137 216 R CA 1.427 57.357 56.100 -0.283 0.000 0.943 216 R CB -0.349 29.527 30.300 -0.706 0.000 0.846 216 R HN 0.402 nan 8.270 nan 0.000 0.431 217 V N 1.296 121.238 119.914 0.047 0.000 2.490 217 V HA -0.208 3.914 4.120 0.004 0.000 0.250 217 V C 1.934 178.185 176.094 0.263 0.000 1.061 217 V CA 1.665 64.144 62.300 0.299 0.000 1.064 217 V CB -0.186 31.850 31.823 0.356 0.000 0.670 217 V HN 0.274 nan 8.190 nan 0.000 0.461 218 I N -0.215 120.401 120.570 0.078 0.000 2.235 218 I HA -0.108 4.064 4.170 0.004 0.000 0.241 218 I C 2.208 178.420 176.117 0.157 0.000 1.085 218 I CA 1.707 63.041 61.300 0.056 0.000 1.378 218 I CB -0.494 37.284 38.000 -0.371 0.000 1.076 218 I HN 0.264 nan 8.210 nan 0.000 0.415 219 D N 0.262 120.717 120.400 0.090 0.000 2.219 219 D HA -0.104 4.539 4.640 0.004 0.000 0.205 219 D C 2.111 178.494 176.300 0.138 0.000 0.970 219 D CA 1.274 55.393 54.000 0.198 0.000 0.851 219 D CB -0.075 40.875 40.800 0.250 0.000 0.943 219 D HN 0.296 nan 8.370 nan 0.000 0.488 220 T N -0.716 113.786 114.554 -0.087 0.000 2.837 220 T HA 0.053 4.405 4.350 0.004 0.000 0.248 220 T C 1.653 175.936 174.700 -0.694 0.000 1.033 220 T CA 0.522 62.347 62.100 -0.458 0.000 1.150 220 T CB -0.215 68.190 68.868 -0.772 0.000 0.865 220 T HN 0.089 nan 8.240 nan 0.000 0.425 221 F N -0.254 119.504 119.950 -0.320 0.000 2.582 221 F HA 0.376 4.905 4.527 0.004 0.000 0.290 221 F C 0.249 175.589 175.800 -0.767 0.000 1.115 221 F CA -0.156 57.400 58.000 -0.740 0.000 1.445 221 F CB 0.411 38.682 39.000 -1.214 0.000 1.126 221 F HN 0.030 nan 8.300 nan 0.000 0.574 222 F N 1.370 121.550 119.950 0.384 0.000 2.564 222 F HA 0.369 4.898 4.527 0.004 0.000 0.329 222 F C -2.740 173.381 175.800 0.536 0.000 1.458 222 F CA -3.399 54.856 58.000 0.425 0.000 1.117 222 F CB -0.431 38.872 39.000 0.505 0.000 1.383 222 F HN -0.289 nan 8.300 nan 0.000 0.571 223 P HA 0.099 nan 4.420 nan 0.000 0.274 223 P C -0.649 176.986 177.300 0.559 0.000 1.231 223 P CA -0.235 63.168 63.100 0.506 0.000 0.790 223 P CB 1.426 33.384 31.700 0.430 0.000 0.951 224 Q N 1.535 121.632 119.800 0.494 0.000 2.256 224 Q HA 0.587 4.929 4.340 0.004 0.000 0.257 224 Q C -1.083 174.923 176.000 0.010 0.000 0.936 224 Q CA -0.718 55.297 55.803 0.354 0.000 0.903 224 Q CB 1.182 30.196 28.738 0.460 0.000 1.263 224 Q HN 0.536 nan 8.270 nan 0.000 0.440 225 A N 3.912 126.492 122.820 -0.400 0.000 2.316 225 A HA 0.430 4.753 4.320 0.004 0.000 0.284 225 A C -0.659 176.715 177.584 -0.351 0.000 1.115 225 A CA -0.621 51.101 52.037 -0.526 0.000 0.812 225 A CB 0.416 18.825 19.000 -0.985 0.000 1.064 225 A HN 0.816 nan 8.150 nan 0.000 0.489 226 K N 0.632 120.860 120.400 -0.287 0.000 2.484 226 K HA 0.318 4.640 4.320 0.004 0.000 0.280 226 K C 1.113 177.587 176.600 -0.209 0.000 1.013 226 K CA 1.193 57.355 56.287 -0.208 0.000 1.029 226 K CB 0.217 32.601 32.500 -0.195 0.000 0.902 226 K HN 1.432 nan 8.250 nan 0.000 0.481 227 G N 1.895 110.604 108.800 -0.153 0.000 2.176 227 G HA2 -0.234 3.728 3.960 0.004 0.000 0.253 227 G HA3 -0.234 3.728 3.960 0.004 0.000 0.253 227 G C 0.467 175.301 174.900 -0.110 0.000 0.979 227 G CA -0.111 44.909 45.100 -0.133 0.000 0.641 227 G HN 0.868 nan 8.290 nan 0.000 0.530 228 G N -0.766 107.945 108.800 -0.148 0.000 2.537 228 G HA2 0.745 4.707 3.960 0.004 0.000 0.297 228 G HA3 0.745 4.707 3.960 0.004 0.000 0.297 228 G C 0.132 175.104 174.900 0.120 0.000 1.310 228 G CA 0.566 45.638 45.100 -0.046 0.000 1.027 228 G HN 1.310 nan 8.290 nan 0.000 0.505 229 T N -2.774 111.925 114.554 0.240 0.000 2.812 229 T HA 0.732 5.085 4.350 0.004 0.000 0.282 229 T C -0.371 174.333 174.700 0.008 0.000 0.990 229 T CA -0.352 61.827 62.100 0.133 0.000 0.960 229 T CB 1.687 70.596 68.868 0.067 0.000 0.948 229 T HN 1.193 nan 8.240 nan 0.000 0.438 230 A N 2.110 124.911 122.820 -0.031 0.000 2.454 230 A HA 1.030 5.353 4.320 0.004 0.000 0.302 230 A C -0.461 177.031 177.584 -0.154 0.000 1.079 230 A CA -0.929 50.944 52.037 -0.274 0.000 0.731 230 A CB 1.573 20.239 19.000 -0.557 0.000 1.299 230 A HN 1.543 nan 8.150 nan 0.000 0.413 231 A N 0.625 123.304 122.820 -0.235 0.000 2.469 231 A HA 0.805 5.128 4.320 0.004 0.000 0.299 231 A C -0.967 176.595 177.584 -0.035 0.000 1.098 231 A CA -0.468 51.522 52.037 -0.079 0.000 0.737 231 A CB 0.956 19.897 19.000 -0.098 0.000 1.312 231 A HN 0.808 nan 8.150 nan 0.000 0.414 232 I N 2.456 123.077 120.570 0.086 0.000 2.555 232 I HA 0.288 4.460 4.170 0.004 0.000 0.275 232 I C -2.409 173.769 176.117 0.102 0.000 1.082 232 I CA -1.781 59.630 61.300 0.186 0.000 1.167 232 I CB 1.452 39.623 38.000 0.287 0.000 1.312 232 I HN 0.411 nan 8.210 nan 0.000 0.493 233 P HA 0.494 nan 4.420 nan 0.000 0.277 233 P C 0.203 177.528 177.300 0.041 0.000 1.271 233 P CA 0.270 63.365 63.100 -0.008 0.000 0.795 233 P CB 1.477 33.107 31.700 -0.116 0.000 1.101 234 G N -0.590 108.209 108.800 -0.002 0.000 2.423 234 G HA2 0.005 3.968 3.960 0.004 0.000 0.684 234 G HA3 0.005 3.968 3.960 0.004 0.000 0.684 234 G C -3.198 171.686 174.900 -0.027 0.000 1.309 234 G CA -0.888 44.210 45.100 -0.003 0.000 0.950 234 G HN 0.550 nan 8.290 nan 0.000 0.587 235 P HA 0.453 nan 4.420 nan 0.000 0.268 235 P C 0.543 177.852 177.300 0.016 0.000 1.204 235 P CA 0.831 63.907 63.100 -0.041 0.000 0.768 235 P CB 0.847 32.533 31.700 -0.024 0.000 0.842 236 A N 2.847 125.673 122.820 0.011 0.000 2.448 236 A HA 0.579 4.901 4.320 0.004 0.000 0.239 236 A C 0.880 178.496 177.584 0.053 0.000 1.080 236 A CA 0.926 52.987 52.037 0.039 0.000 0.779 236 A CB -0.728 18.290 19.000 0.029 0.000 1.026 236 A HN 0.889 nan 8.150 nan 0.000 0.499 237 G N -1.074 107.768 108.800 0.069 0.000 2.350 237 G HA2 0.282 4.245 3.960 0.004 0.000 0.282 237 G HA3 0.282 4.245 3.960 0.004 0.000 0.282 237 G C 0.659 175.612 174.900 0.088 0.000 1.314 237 G CA 0.265 45.410 45.100 0.074 0.000 0.915 237 G HN 0.991 nan 8.290 nan 0.000 0.499 238 S N -0.163 115.590 115.700 0.088 0.000 2.372 238 S HA -0.135 4.337 4.470 0.004 0.000 0.227 238 S C 2.624 177.293 174.600 0.114 0.000 1.044 238 S CA 2.887 61.142 58.200 0.092 0.000 1.050 238 S CB -0.919 62.326 63.200 0.074 0.000 0.901 238 S HN 1.581 nan 8.310 nan 0.000 0.447 239 G N 1.406 110.293 108.800 0.146 0.000 2.553 239 G HA2 -0.334 3.628 3.960 0.004 0.000 0.218 239 G HA3 -0.334 3.628 3.960 0.004 0.000 0.218 239 G C 1.400 176.400 174.900 0.166 0.000 1.195 239 G CA 1.597 46.813 45.100 0.194 0.000 0.779 239 G HN 0.466 nan 8.290 nan 0.000 0.577 240 K N -0.427 120.062 120.400 0.148 0.000 2.057 240 K HA -0.040 4.282 4.320 0.004 0.000 0.207 240 K C 2.788 179.471 176.600 0.139 0.000 1.049 240 K CA 1.780 58.154 56.287 0.145 0.000 0.931 240 K CB -0.419 32.157 32.500 0.127 0.000 0.714 240 K HN 0.295 nan 8.250 nan 0.000 0.440 241 T N 0.146 114.772 114.554 0.119 0.000 2.708 241 T HA -0.125 4.227 4.350 0.004 0.000 0.266 241 T C 1.802 176.563 174.700 0.103 0.000 1.037 241 T CA 1.520 63.683 62.100 0.105 0.000 1.146 241 T CB -0.249 68.667 68.868 0.080 0.000 0.865 241 T HN -0.034 nan 8.240 nan 0.000 0.435 242 V N 1.654 121.624 119.914 0.093 0.000 2.287 242 V HA -0.214 3.909 4.120 0.004 0.000 0.248 242 V C 2.799 178.937 176.094 0.072 0.000 1.053 242 V CA 2.180 64.515 62.300 0.059 0.000 1.027 242 V CB -1.248 30.594 31.823 0.031 0.000 0.646 242 V HN 0.549 nan 8.190 nan 0.000 0.447 243 T N -0.984 113.628 114.554 0.097 0.000 2.684 243 T HA -0.318 4.035 4.350 0.004 0.000 0.267 243 T C 1.937 176.705 174.700 0.114 0.000 1.036 243 T CA 1.930 64.086 62.100 0.093 0.000 1.148 243 T CB -0.294 68.644 68.868 0.117 0.000 0.863 243 T HN 0.381 nan 8.240 nan 0.000 0.436 244 Q N 0.048 119.940 119.800 0.154 0.000 2.062 244 Q HA -0.196 4.146 4.340 0.004 0.000 0.209 244 Q C 2.176 178.278 176.000 0.171 0.000 0.996 244 Q CA 1.847 57.761 55.803 0.185 0.000 0.859 244 Q CB -0.365 28.496 28.738 0.204 0.000 0.920 244 Q HN 0.586 nan 8.270 nan 0.000 0.415 245 H N -0.518 118.555 119.070 0.005 0.000 2.357 245 H HA -0.037 4.521 4.556 0.004 0.000 0.301 245 H C 1.852 177.154 175.328 -0.044 0.000 1.082 245 H CA 1.546 57.554 56.048 -0.068 0.000 1.342 245 H CB 0.174 29.863 29.762 -0.121 0.000 1.389 245 H HN 0.246 nan 8.280 nan 0.000 0.511 246 Q N 0.116 119.927 119.800 0.018 0.000 2.096 246 Q HA -0.131 4.211 4.340 0.004 0.000 0.204 246 Q C 2.706 178.762 176.000 0.093 0.000 0.982 246 Q CA 1.204 57.056 55.803 0.082 0.000 0.850 246 Q CB -0.440 28.359 28.738 0.101 0.000 0.901 246 Q HN 0.482 nan 8.270 nan 0.000 0.422 247 L N 0.085 121.347 121.223 0.065 0.000 1.994 247 L HA -0.195 4.148 4.340 0.004 0.000 0.208 247 L C 2.550 179.448 176.870 0.047 0.000 1.071 247 L CA 1.221 56.107 54.840 0.077 0.000 0.745 247 L CB -0.755 41.368 42.059 0.105 0.000 0.892 247 L HN 0.138 nan 8.230 nan 0.000 0.431 248 A N 1.027 123.849 122.820 0.003 0.000 1.917 248 A HA -0.249 4.074 4.320 0.004 0.000 0.219 248 A C 2.279 179.757 177.584 -0.177 0.000 1.182 248 A CA 2.345 54.351 52.037 -0.050 0.000 0.633 248 A CB -0.447 18.534 19.000 -0.032 0.000 0.819 248 A HN 0.588 nan 8.150 nan 0.000 0.448 249 K N -3.034 117.166 120.400 -0.334 0.000 2.323 249 K HA 0.018 4.340 4.320 0.004 0.000 0.197 249 K C 1.562 177.838 176.600 -0.539 0.000 1.043 249 K CA 0.565 56.527 56.287 -0.543 0.000 0.997 249 K CB -0.184 31.802 32.500 -0.856 0.000 0.807 249 K HN 0.617 nan 8.250 nan 0.000 0.497 250 W N 2.171 123.385 121.300 -0.144 0.000 2.808 250 W HA 0.258 4.921 4.660 0.004 0.000 0.266 250 W C 0.201 176.710 176.519 -0.017 0.000 1.247 250 W CA -0.621 56.669 57.345 -0.092 0.000 1.440 250 W CB 0.604 30.104 29.460 0.068 0.000 1.040 250 W HN -0.201 nan 8.180 nan 0.000 0.606 251 S N 2.179 117.986 115.700 0.179 0.000 2.552 251 S HA -0.072 4.400 4.470 0.004 0.000 0.289 251 S C 0.310 174.948 174.600 0.062 0.000 1.304 251 S CA 0.034 58.309 58.200 0.126 0.000 1.063 251 S CB 0.262 63.512 63.200 0.084 0.000 0.848 251 S HN 0.170 nan 8.310 nan 0.000 0.499 252 D N 1.032 121.465 120.400 0.055 0.000 2.885 252 D HA 0.279 4.922 4.640 0.004 0.000 0.234 252 D C 0.057 176.344 176.300 -0.023 0.000 1.129 252 D CA -0.298 53.708 54.000 0.009 0.000 0.991 252 D CB -0.491 40.316 40.800 0.011 0.000 1.137 252 D HN 0.391 nan 8.370 nan 0.000 0.459 253 A N 0.537 123.338 122.820 -0.032 0.000 2.325 253 A HA 0.397 4.719 4.320 0.004 0.000 0.333 253 A C 0.792 178.320 177.584 -0.095 0.000 1.155 253 A CA -0.664 51.343 52.037 -0.049 0.000 0.814 253 A CB 1.287 20.262 19.000 -0.042 0.000 1.206 253 A HN 0.087 nan 8.150 nan 0.000 0.482 254 Q N -0.029 119.695 119.800 -0.127 0.000 2.302 254 Q HA 0.207 4.550 4.340 0.004 0.000 0.202 254 Q C -0.091 175.705 176.000 -0.340 0.000 0.936 254 Q CA 0.971 56.632 55.803 -0.238 0.000 0.886 254 Q CB 0.339 28.884 28.738 -0.321 0.000 0.986 254 Q HN 0.494 nan 8.270 nan 0.000 0.487 255 V N 0.089 119.808 119.914 -0.325 0.000 2.735 255 V HA 0.484 4.606 4.120 0.004 0.000 0.310 255 V C -0.838 175.125 176.094 -0.219 0.000 1.061 255 V CA -0.988 61.081 62.300 -0.386 0.000 0.913 255 V CB 2.378 33.803 31.823 -0.663 0.000 1.005 255 V HN -0.223 nan 8.190 nan 0.000 0.428 256 V N 4.996 124.806 119.914 -0.172 0.000 2.495 256 V HA 0.539 4.662 4.120 0.004 0.000 0.298 256 V C -0.653 175.441 176.094 0.000 0.000 1.031 256 V CA -0.554 61.717 62.300 -0.048 0.000 0.871 256 V CB 1.916 33.734 31.823 -0.008 0.000 0.988 256 V HN 0.588 nan 8.190 nan 0.000 0.432 257 I N 4.833 125.442 120.570 0.065 0.000 2.355 257 I HA 0.373 4.546 4.170 0.004 0.000 0.288 257 I C -0.834 175.383 176.117 0.166 0.000 0.999 257 I CA -0.707 60.661 61.300 0.115 0.000 1.163 257 I CB 1.117 39.189 38.000 0.120 0.000 1.316 257 I HN 0.687 nan 8.210 nan 0.000 0.454 258 Y N 7.525 127.856 120.300 0.051 0.000 2.328 258 Y HA 0.612 5.164 4.550 0.004 0.000 0.336 258 Y C -0.610 175.293 175.900 0.006 0.000 0.960 258 Y CA -0.722 57.404 58.100 0.043 0.000 1.134 258 Y CB 1.312 39.819 38.460 0.079 0.000 1.166 258 Y HN 0.430 nan 8.280 nan 0.000 0.464 259 I N 7.343 127.548 120.570 -0.610 0.000 2.355 259 I HA 0.683 4.855 4.170 0.004 0.000 0.288 259 I C 0.445 176.095 176.117 -0.779 0.000 0.999 259 I CA 0.038 61.021 61.300 -0.527 0.000 1.163 259 I CB 1.056 38.842 38.000 -0.356 0.000 1.316 259 I HN 0.898 nan 8.210 nan 0.000 0.454 260 G N 3.493 111.966 108.800 -0.545 0.000 2.294 260 G HA2 0.127 4.089 3.960 0.004 0.000 0.061 260 G HA3 0.127 4.089 3.960 0.004 0.000 0.061 260 G C -0.158 174.656 174.900 -0.144 0.000 0.835 260 G CA 0.245 45.143 45.100 -0.335 0.000 1.182 260 G HN 0.875 nan 8.290 nan 0.000 0.449 261 C N -0.613 118.663 119.300 -0.040 0.000 0.168 261 C HA 0.283 4.745 4.460 0.004 0.000 0.017 261 C C 2.662 177.634 174.990 -0.031 0.000 0.171 261 C CA 3.224 62.237 59.018 -0.008 0.000 0.499 261 C CB -0.952 26.768 27.740 -0.035 0.000 3.212 261 C HN 3.304 nan 8.230 nan 0.000 1.118 262 G N -0.062 108.725 108.800 -0.022 0.000 2.212 262 G HA2 -0.272 3.691 3.960 0.004 0.000 0.266 262 G HA3 -0.272 3.691 3.960 0.004 0.000 0.266 262 G C 0.543 175.440 174.900 -0.004 0.000 0.978 262 G CA 1.322 46.414 45.100 -0.014 0.000 0.632 262 G HN 1.229 nan 8.290 nan 0.000 0.537 263 E N -0.096 120.103 120.200 -0.002 0.000 2.158 263 E HA 0.071 4.424 4.350 0.004 0.000 0.191 263 E C 2.631 179.237 176.600 0.010 0.000 0.982 263 E CA 0.863 57.266 56.400 0.005 0.000 0.823 263 E CB -0.064 29.641 29.700 0.009 0.000 0.766 263 E HN 0.675 nan 8.360 nan 0.000 0.468 264 R N -1.153 119.354 120.500 0.011 0.000 2.072 264 R HA 0.161 4.503 4.340 0.004 0.000 0.214 264 R C 1.617 177.923 176.300 0.009 0.000 1.168 264 R CA 0.960 57.067 56.100 0.013 0.000 1.020 264 R CB 0.419 30.729 30.300 0.016 0.000 0.914 264 R HN 0.269 nan 8.270 nan 0.000 0.449 265 G N 0.145 108.948 108.800 0.005 0.000 3.031 265 G HA2 -0.225 3.738 3.960 0.004 0.000 0.198 265 G HA3 -0.225 3.738 3.960 0.004 0.000 0.198 265 G C 0.524 175.426 174.900 0.003 0.000 1.242 265 G CA -0.014 45.089 45.100 0.004 0.000 0.878 265 G HN 0.310 nan 8.290 nan 0.000 0.493 266 N N 0.817 119.520 118.700 0.005 0.000 2.398 266 N HA 0.144 4.887 4.740 0.004 0.000 0.188 266 N C 1.625 177.135 175.510 -0.000 0.000 1.122 266 N CA 0.425 53.478 53.050 0.004 0.000 0.866 266 N CB 0.234 38.725 38.487 0.008 0.000 0.970 266 N HN 0.567 nan 8.380 nan 0.000 0.462 267 E N 0.897 121.096 120.200 -0.002 0.000 2.046 267 E HA -0.174 4.179 4.350 0.004 0.000 0.190 267 E C 1.869 178.449 176.600 -0.034 0.000 0.982 267 E CA 0.832 57.225 56.400 -0.011 0.000 0.800 267 E CB 0.117 29.815 29.700 -0.004 0.000 0.756 267 E HN 0.165 nan 8.360 nan 0.000 0.449 268 M N 0.618 120.198 119.600 -0.033 0.000 2.106 268 M HA -0.179 4.303 4.480 0.004 0.000 0.259 268 M C 2.043 178.319 176.300 -0.040 0.000 1.068 268 M CA 1.818 57.091 55.300 -0.045 0.000 1.100 268 M CB -0.559 32.023 32.600 -0.030 0.000 1.351 268 M HN 0.033 nan 8.290 nan 0.000 0.404 269 T N 0.504 115.045 114.554 -0.022 0.000 2.622 269 T HA -0.156 4.197 4.350 0.004 0.000 0.266 269 T C 1.432 176.128 174.700 -0.007 0.000 1.047 269 T CA 1.738 63.831 62.100 -0.012 0.000 1.159 269 T CB -0.647 68.219 68.868 -0.003 0.000 0.863 269 T HN 0.418 nan 8.240 nan 0.000 0.422 270 D N 0.899 121.298 120.400 -0.002 0.000 2.149 270 D HA -0.069 4.573 4.640 0.004 0.000 0.198 270 D C 2.285 178.607 176.300 0.038 0.000 0.990 270 D CA 0.634 54.646 54.000 0.021 0.000 0.839 270 D CB -0.693 40.123 40.800 0.027 0.000 0.948 270 D HN 0.199 nan 8.370 nan 0.000 0.460 271 V N 1.135 121.024 119.914 -0.042 0.000 2.287 271 V HA -0.229 3.893 4.120 0.004 0.000 0.248 271 V C 2.496 178.564 176.094 -0.043 0.000 1.053 271 V CA 1.155 63.360 62.300 -0.158 0.000 1.027 271 V CB -0.458 31.146 31.823 -0.366 0.000 0.646 271 V HN 0.132 nan 8.190 nan 0.000 0.447 272 L N -0.136 121.066 121.223 -0.035 0.000 2.191 272 L HA -0.140 4.203 4.340 0.004 0.000 0.212 272 L C 2.184 179.065 176.870 0.018 0.000 1.103 272 L CA 2.285 57.118 54.840 -0.012 0.000 0.769 272 L CB -0.346 41.703 42.059 -0.017 0.000 0.908 272 L HN 0.448 nan 8.230 nan 0.000 0.438 273 E N -1.622 118.595 120.200 0.029 0.000 2.330 273 E HA -0.042 4.310 4.350 0.004 0.000 0.200 273 E C 1.868 178.495 176.600 0.045 0.000 0.922 273 E CA 0.455 56.873 56.400 0.030 0.000 0.935 273 E CB 0.259 29.971 29.700 0.019 0.000 0.917 273 E HN 0.391 nan 8.360 nan 0.000 0.491 274 E N -0.757 119.491 120.200 0.080 0.000 2.201 274 E HA 0.164 4.517 4.350 0.004 0.000 0.193 274 E C 1.203 177.852 176.600 0.081 0.000 0.957 274 E CA 0.255 56.696 56.400 0.068 0.000 0.858 274 E CB -0.130 29.601 29.700 0.053 0.000 0.816 274 E HN 0.200 nan 8.360 nan 0.000 0.475 275 F N 0.884 120.787 119.950 -0.079 0.000 2.202 275 F HA -0.121 4.408 4.527 0.004 0.000 0.301 275 F C -0.787 174.976 175.800 -0.062 0.000 1.082 275 F CA 0.831 58.779 58.000 -0.086 0.000 1.313 275 F CB -0.603 38.342 39.000 -0.092 0.000 1.024 275 F HN 0.160 nan 8.300 nan 0.000 0.495 276 P HA -0.099 nan 4.420 nan 0.000 0.233 276 P C 1.094 178.384 177.300 -0.016 0.000 1.167 276 P CA 1.007 64.125 63.100 0.030 0.000 0.770 276 P CB 0.093 31.810 31.700 0.029 0.000 0.837 277 K N -0.780 119.601 120.400 -0.031 0.000 2.314 277 K HA 0.163 4.485 4.320 0.004 0.000 0.198 277 K C 0.827 177.376 176.600 -0.086 0.000 1.045 277 K CA 0.081 56.338 56.287 -0.049 0.000 0.988 277 K CB -0.436 32.042 32.500 -0.036 0.000 0.783 277 K HN 0.262 nan 8.250 nan 0.000 0.484 278 L N 2.738 123.879 121.223 -0.137 0.000 2.490 278 L HA 0.013 4.355 4.340 0.004 0.000 0.274 278 L C 0.429 177.205 176.870 -0.156 0.000 1.201 278 L CA 0.098 54.837 54.840 -0.168 0.000 0.869 278 L CB 0.044 41.936 42.059 -0.278 0.000 1.123 278 L HN -0.210 nan 8.230 nan 0.000 0.484 279 K N 1.585 121.889 120.400 -0.161 0.000 2.123 279 K HA 0.251 4.573 4.320 0.004 0.000 0.259 279 K C -0.753 175.688 176.600 -0.265 0.000 0.960 279 K CA -0.865 55.315 56.287 -0.178 0.000 0.872 279 K CB 1.332 33.743 32.500 -0.148 0.000 1.079 279 K HN 0.419 nan 8.250 nan 0.000 0.440 280 D N 3.567 123.809 120.400 -0.262 0.000 2.338 280 D HA 0.070 4.712 4.640 0.004 0.000 0.255 280 D C -1.301 174.773 176.300 -0.376 0.000 1.237 280 D CA -1.874 51.921 54.000 -0.343 0.000 0.883 280 D CB 0.937 41.575 40.800 -0.270 0.000 1.087 280 D HN 0.141 nan 8.370 nan 0.000 0.485 281 P HA -0.184 nan 4.420 nan 0.000 0.220 281 P C 0.612 177.654 177.300 -0.431 0.000 1.148 281 P CA 1.068 63.815 63.100 -0.589 0.000 0.803 281 P CB 0.256 31.177 31.700 -1.299 0.000 0.782 282 K N -0.309 119.820 120.400 -0.451 0.000 2.217 282 K HA -0.019 4.304 4.320 0.004 0.000 0.202 282 K C 1.824 178.328 176.600 -0.160 0.000 1.051 282 K CA 1.901 58.037 56.287 -0.253 0.000 0.952 282 K CB -0.446 31.910 32.500 -0.241 0.000 0.736 282 K HN 0.337 nan 8.250 nan 0.000 0.453 283 T N -4.707 109.746 114.554 -0.169 0.000 2.969 283 T HA 0.237 4.589 4.350 0.004 0.000 0.258 283 T C 1.395 176.036 174.700 -0.098 0.000 0.962 283 T CA 0.382 62.413 62.100 -0.114 0.000 0.903 283 T CB 0.858 69.660 68.868 -0.110 0.000 1.177 283 T HN 0.253 nan 8.240 nan 0.000 0.511 284 G N 1.840 110.567 108.800 -0.122 0.000 2.162 284 G HA2 -0.223 3.740 3.960 0.004 0.000 0.260 284 G HA3 -0.223 3.740 3.960 0.004 0.000 0.260 284 G C 0.078 174.923 174.900 -0.091 0.000 0.976 284 G CA 0.348 45.390 45.100 -0.098 0.000 0.655 284 G HN 0.612 nan 8.290 nan 0.000 0.533 285 K N 0.234 120.573 120.400 -0.103 0.000 2.168 285 K HA 0.532 4.855 4.320 0.004 0.000 0.239 285 K C -2.624 173.914 176.600 -0.103 0.000 0.999 285 K CA -2.179 54.056 56.287 -0.086 0.000 0.900 285 K CB 0.846 33.303 32.500 -0.073 0.000 1.111 285 K HN -0.047 nan 8.250 nan 0.000 0.452 286 P HA 0.028 nan 4.420 nan 0.000 0.271 286 P C 0.780 178.015 177.300 -0.108 0.000 1.233 286 P CA -0.212 62.835 63.100 -0.088 0.000 0.764 286 P CB 0.430 32.097 31.700 -0.055 0.000 0.825 287 L N 5.283 126.418 121.223 -0.146 0.000 2.137 287 L HA -0.221 4.121 4.340 0.004 0.000 0.213 287 L C 2.048 178.854 176.870 -0.106 0.000 1.085 287 L CA 1.933 56.674 54.840 -0.165 0.000 0.760 287 L CB -1.134 40.795 42.059 -0.216 0.000 0.893 287 L HN 0.436 nan 8.230 nan 0.000 0.434 288 M N -2.283 117.279 119.600 -0.063 0.000 2.260 288 M HA -0.241 4.242 4.480 0.004 0.000 0.261 288 M C 1.514 177.802 176.300 -0.020 0.000 1.066 288 M CA 2.004 57.300 55.300 -0.007 0.000 1.082 288 M CB -0.908 31.704 32.600 0.019 0.000 1.388 288 M HN 0.260 nan 8.290 nan 0.000 0.419 289 E N 0.647 120.822 120.200 -0.042 0.000 2.516 289 E HA -0.002 4.350 4.350 0.004 0.000 0.199 289 E C 0.860 177.409 176.600 -0.085 0.000 1.069 289 E CA 0.285 56.662 56.400 -0.038 0.000 0.876 289 E CB 0.095 29.775 29.700 -0.032 0.000 0.843 289 E HN 0.607 nan 8.360 nan 0.000 0.530 290 R N -0.248 120.177 120.500 -0.125 0.000 2.569 290 R HA 0.145 4.488 4.340 0.004 0.000 0.422 290 R C -0.660 175.518 176.300 -0.204 0.000 0.980 290 R CA 0.065 56.039 56.100 -0.210 0.000 1.164 290 R CB 1.343 31.506 30.300 -0.227 0.000 1.520 290 R HN -0.102 nan 8.270 nan 0.000 0.567 291 T N 0.104 114.590 114.554 -0.114 0.000 2.906 291 T HA 0.524 4.876 4.350 0.004 0.000 0.295 291 T C -0.924 173.777 174.700 0.002 0.000 1.061 291 T CA -0.516 61.556 62.100 -0.047 0.000 1.000 291 T CB 2.872 71.753 68.868 0.023 0.000 1.103 291 T HN -0.237 nan 8.240 nan 0.000 0.486 292 V N 3.481 123.426 119.914 0.052 0.000 2.638 292 V HA 0.558 4.680 4.120 0.004 0.000 0.306 292 V C -0.640 175.532 176.094 0.130 0.000 1.052 292 V CA -1.023 61.338 62.300 0.101 0.000 0.885 292 V CB 1.638 33.577 31.823 0.193 0.000 0.999 292 V HN 0.725 nan 8.190 nan 0.000 0.424 293 L N 3.471 124.748 121.223 0.090 0.000 2.329 293 L HA 0.803 5.145 4.340 0.004 0.000 0.279 293 L C -1.098 175.822 176.870 0.083 0.000 1.014 293 L CA -0.710 54.191 54.840 0.102 0.000 0.814 293 L CB 1.718 43.814 42.059 0.063 0.000 1.257 293 L HN 0.393 nan 8.230 nan 0.000 0.424 294 I N 2.354 122.960 120.570 0.061 0.000 2.411 294 I HA 0.514 4.686 4.170 0.004 0.000 0.284 294 I C 0.225 176.327 176.117 -0.026 0.000 1.012 294 I CA -0.057 61.275 61.300 0.053 0.000 1.119 294 I CB 1.878 39.905 38.000 0.045 0.000 1.261 294 I HN 0.762 nan 8.210 nan 0.000 0.448 295 A N 5.595 128.412 122.820 -0.005 0.000 2.289 295 A HA 0.654 4.977 4.320 0.004 0.000 0.298 295 A C -0.351 177.217 177.584 -0.025 0.000 1.208 295 A CA -0.511 51.508 52.037 -0.031 0.000 0.845 295 A CB 0.136 19.122 19.000 -0.022 0.000 1.125 295 A HN 0.629 nan 8.150 nan 0.000 0.517 296 N N 2.123 120.795 118.700 -0.046 0.000 2.621 296 N HA 0.328 5.070 4.740 0.004 0.000 0.237 296 N C -0.898 174.604 175.510 -0.013 0.000 0.997 296 N CA 0.015 53.050 53.050 -0.024 0.000 0.918 296 N CB 1.571 40.035 38.487 -0.038 0.000 1.122 296 N HN 0.543 nan 8.380 nan 0.000 0.510 297 T N -0.209 114.345 114.554 0.000 0.000 2.895 297 T HA 0.166 4.519 4.350 0.004 0.000 0.283 297 T C 1.556 176.262 174.700 0.011 0.000 1.014 297 T CA -0.574 61.527 62.100 0.002 0.000 1.037 297 T CB 1.216 70.084 68.868 -0.000 0.000 1.006 297 T HN 0.451 nan 8.240 nan 0.000 0.468 298 S N 2.336 118.042 115.700 0.010 0.000 2.420 298 S HA -0.203 4.269 4.470 0.004 0.000 0.237 298 S C 1.614 176.221 174.600 0.012 0.000 1.023 298 S CA 1.510 59.718 58.200 0.012 0.000 0.991 298 S CB -0.506 62.700 63.200 0.010 0.000 0.792 298 S HN 0.855 nan 8.310 nan 0.000 0.488 299 N N 0.633 119.339 118.700 0.010 0.000 2.424 299 N HA 0.046 4.788 4.740 0.004 0.000 0.178 299 N C 0.445 175.963 175.510 0.013 0.000 1.060 299 N CA 0.117 53.173 53.050 0.010 0.000 0.901 299 N CB -0.228 38.264 38.487 0.009 0.000 0.979 299 N HN 0.418 nan 8.380 nan 0.000 0.451 300 M N 1.480 121.090 119.600 0.015 0.000 2.235 300 M HA 0.287 4.770 4.480 0.004 0.000 0.351 300 M C -2.264 174.048 176.300 0.020 0.000 1.178 300 M CA -1.682 53.629 55.300 0.019 0.000 1.143 300 M CB 0.799 33.412 32.600 0.021 0.000 1.530 300 M HN -0.227 nan 8.290 nan 0.000 0.461 301 P HA -0.077 nan 4.420 nan 0.000 0.261 301 P C 0.857 178.171 177.300 0.023 0.000 1.173 301 P CA 0.109 63.221 63.100 0.020 0.000 0.760 301 P CB 0.363 32.075 31.700 0.020 0.000 0.783 302 V N 4.311 124.235 119.914 0.016 0.000 2.257 302 V HA -0.403 3.719 4.120 0.004 0.000 0.257 302 V C 2.318 178.423 176.094 0.017 0.000 1.077 302 V CA 2.874 65.181 62.300 0.012 0.000 1.063 302 V CB -1.476 30.346 31.823 -0.001 0.000 0.664 302 V HN 0.738 nan 8.190 nan 0.000 0.450 303 A N -0.614 122.215 122.820 0.015 0.000 1.903 303 A HA -0.241 4.081 4.320 0.004 0.000 0.219 303 A C 2.364 179.971 177.584 0.037 0.000 1.191 303 A CA 2.892 54.939 52.037 0.018 0.000 0.638 303 A CB -0.922 18.082 19.000 0.008 0.000 0.823 303 A HN 0.749 nan 8.150 nan 0.000 0.451 304 A N -0.895 121.948 122.820 0.038 0.000 1.929 304 A HA -0.059 4.264 4.320 0.004 0.000 0.216 304 A C 2.204 179.825 177.584 0.063 0.000 1.176 304 A CA 1.233 53.298 52.037 0.047 0.000 0.628 304 A CB -0.385 18.638 19.000 0.038 0.000 0.816 304 A HN 0.545 nan 8.150 nan 0.000 0.444 305 R N -0.421 120.120 120.500 0.068 0.000 2.148 305 R HA -0.099 4.243 4.340 0.004 0.000 0.227 305 R C 2.131 178.534 176.300 0.173 0.000 1.103 305 R CA 1.101 57.262 56.100 0.102 0.000 0.983 305 R CB -0.177 30.188 30.300 0.108 0.000 0.874 305 R HN 0.629 nan 8.270 nan 0.000 0.451 306 E N 1.078 121.354 120.200 0.126 0.000 2.110 306 E HA -0.156 4.196 4.350 0.004 0.000 0.193 306 E C 1.477 178.199 176.600 0.203 0.000 0.988 306 E CA 1.518 57.999 56.400 0.135 0.000 0.804 306 E CB 0.106 29.846 29.700 0.066 0.000 0.745 306 E HN 0.331 nan 8.360 nan 0.000 0.458 307 A N 0.675 123.596 122.820 0.168 0.000 2.095 307 A HA -0.013 4.309 4.320 0.004 0.000 0.212 307 A C 2.248 179.905 177.584 0.123 0.000 1.162 307 A CA 1.055 53.236 52.037 0.240 0.000 0.753 307 A CB -0.379 18.719 19.000 0.163 0.000 0.840 307 A HN 0.384 nan 8.150 nan 0.000 0.468 308 S N 1.338 117.053 115.700 0.025 0.000 2.402 308 S HA -0.225 4.247 4.470 0.004 0.000 0.233 308 S C 1.830 176.343 174.600 -0.145 0.000 1.030 308 S CA 1.472 59.647 58.200 -0.041 0.000 1.003 308 S CB -1.011 62.154 63.200 -0.060 0.000 0.813 308 S HN 0.888 nan 8.310 nan 0.000 0.477 309 I N -2.769 117.587 120.570 -0.355 0.000 2.928 309 I HA 0.059 4.232 4.170 0.004 0.000 0.266 309 I C 1.806 177.752 176.117 -0.285 0.000 1.234 309 I CA 0.695 61.673 61.300 -0.537 0.000 1.483 309 I CB -0.510 36.772 38.000 -1.196 0.000 1.097 309 I HN 0.080 nan 8.210 nan 0.000 0.455 310 Y N 2.023 122.383 120.300 0.101 0.000 2.269 310 Y HA 0.014 4.566 4.550 0.003 0.000 0.294 310 Y C 2.899 178.874 175.900 0.126 0.000 1.120 310 Y CA 1.254 59.443 58.100 0.149 0.000 1.159 310 Y CB -1.234 37.296 38.460 0.117 0.000 1.024 310 Y HN 0.065 nan 8.280 nan 0.000 0.532 311 T N -0.135 114.539 114.554 0.201 0.000 2.635 311 T HA -0.210 4.143 4.350 0.004 0.000 0.267 311 T C 2.323 177.101 174.700 0.129 0.000 1.040 311 T CA 1.759 63.936 62.100 0.129 0.000 1.156 311 T CB -1.018 67.891 68.868 0.067 0.000 0.863 311 T HN 0.582 nan 8.240 nan 0.000 0.430 312 G N 0.853 109.714 108.800 0.102 0.000 2.459 312 G HA2 -0.181 3.781 3.960 0.004 0.000 0.217 312 G HA3 -0.181 3.781 3.960 0.004 0.000 0.217 312 G C 1.562 176.557 174.900 0.159 0.000 1.183 312 G CA 0.673 45.841 45.100 0.115 0.000 0.776 312 G HN 0.520 nan 8.290 nan 0.000 0.552 313 I N 0.598 121.283 120.570 0.193 0.000 2.676 313 I HA -0.062 4.111 4.170 0.004 0.000 0.259 313 I C 2.702 178.912 176.117 0.154 0.000 1.194 313 I CA 1.164 62.559 61.300 0.158 0.000 1.473 313 I CB 0.125 38.193 38.000 0.113 0.000 1.096 313 I HN 0.112 nan 8.210 nan 0.000 0.443 314 T N 1.001 115.669 114.554 0.189 0.000 2.770 314 T HA -0.081 4.272 4.350 0.004 0.000 0.263 314 T C 1.829 176.625 174.700 0.161 0.000 1.039 314 T CA 1.588 63.794 62.100 0.176 0.000 1.142 314 T CB -0.200 68.802 68.868 0.224 0.000 0.868 314 T HN 0.274 nan 8.240 nan 0.000 0.435 315 I N 1.535 122.217 120.570 0.186 0.000 2.226 315 I HA -0.169 4.004 4.170 0.004 0.000 0.245 315 I C 2.922 179.262 176.117 0.372 0.000 1.100 315 I CA 1.067 62.523 61.300 0.260 0.000 1.374 315 I CB -0.511 37.657 38.000 0.280 0.000 1.057 315 I HN 0.183 nan 8.210 nan 0.000 0.413 316 A N 0.623 123.608 122.820 0.275 0.000 1.877 316 A HA -0.233 4.090 4.320 0.004 0.000 0.216 316 A C 2.232 179.938 177.584 0.202 0.000 1.186 316 A CA 1.759 53.944 52.037 0.246 0.000 0.620 316 A CB -0.636 18.443 19.000 0.132 0.000 0.822 316 A HN 0.432 nan 8.150 nan 0.000 0.443 317 E N -1.701 118.576 120.200 0.128 0.000 2.118 317 E HA -0.234 4.119 4.350 0.004 0.000 0.195 317 E C 1.834 178.461 176.600 0.045 0.000 0.992 317 E CA 1.500 57.932 56.400 0.054 0.000 0.804 317 E CB -0.316 29.395 29.700 0.017 0.000 0.741 317 E HN 0.797 nan 8.360 nan 0.000 0.458 318 Y N 0.204 120.459 120.300 -0.075 0.000 2.181 318 Y HA -0.229 4.323 4.550 0.004 0.000 0.288 318 Y C 1.674 177.449 175.900 -0.208 0.000 1.146 318 Y CA 1.453 59.438 58.100 -0.191 0.000 1.164 318 Y CB -0.304 38.012 38.460 -0.241 0.000 0.982 318 Y HN -0.048 nan 8.280 nan 0.000 0.515 319 F N 0.765 120.657 119.950 -0.098 0.000 2.259 319 F HA -0.095 4.435 4.527 0.004 0.000 0.298 319 F C 2.504 178.266 175.800 -0.064 0.000 1.088 319 F CA 1.611 59.538 58.000 -0.123 0.000 1.358 319 F CB -0.518 38.484 39.000 0.003 0.000 1.040 319 F HN 0.058 nan 8.300 nan 0.000 0.505 320 R N 0.345 120.909 120.500 0.106 0.000 2.120 320 R HA -0.138 4.204 4.340 0.004 0.000 0.234 320 R C 1.396 177.631 176.300 -0.108 0.000 1.123 320 R CA 1.965 58.066 56.100 0.001 0.000 0.975 320 R CB -1.040 29.245 30.300 -0.025 0.000 0.866 320 R HN 0.081 nan 8.270 nan 0.000 0.446 321 D N 1.037 121.346 120.400 -0.152 0.000 2.218 321 D HA -0.116 4.526 4.640 0.004 0.000 0.204 321 D C 1.768 177.919 176.300 -0.248 0.000 0.976 321 D CA 1.467 55.353 54.000 -0.190 0.000 0.853 321 D CB -0.130 40.556 40.800 -0.191 0.000 0.939 321 D HN 0.431 nan 8.370 nan 0.000 0.481 322 M N -1.150 118.255 119.600 -0.326 0.000 2.630 322 M HA 0.132 4.614 4.480 0.004 0.000 0.254 322 M C 1.320 177.351 176.300 -0.449 0.000 1.092 322 M CA 0.962 56.026 55.300 -0.393 0.000 1.087 322 M CB 0.405 32.722 32.600 -0.471 0.000 1.453 322 M HN 0.104 nan 8.290 nan 0.000 0.509 323 G N -0.617 107.970 108.800 -0.354 0.000 2.184 323 G HA2 -0.210 3.752 3.960 0.004 0.000 0.206 323 G HA3 -0.210 3.752 3.960 0.004 0.000 0.206 323 G C -0.278 174.436 174.900 -0.311 0.000 0.995 323 G CA -0.670 44.228 45.100 -0.336 0.000 0.651 323 G HN 0.340 nan 8.290 nan 0.000 0.511 324 Y N 1.625 121.879 120.300 -0.077 0.000 2.300 324 Y HA 0.518 5.070 4.550 0.004 0.000 0.328 324 Y C 0.660 176.521 175.900 -0.066 0.000 1.270 324 Y CA -1.129 56.935 58.100 -0.060 0.000 1.352 324 Y CB 0.620 39.060 38.460 -0.033 0.000 1.286 324 Y HN 0.027 nan 8.280 nan 0.000 0.536 325 D N 1.360 121.842 120.400 0.136 0.000 2.249 325 D HA 0.329 4.972 4.640 0.004 0.000 0.246 325 D C -0.837 175.476 176.300 0.022 0.000 1.114 325 D CA -0.079 53.942 54.000 0.035 0.000 0.854 325 D CB 2.009 42.803 40.800 -0.009 0.000 1.132 325 D HN 0.322 nan 8.370 nan 0.000 0.461 326 V N 0.390 120.309 119.914 0.010 0.000 2.769 326 V HA 0.792 4.914 4.120 0.004 0.000 0.312 326 V C -1.281 174.812 176.094 -0.001 0.000 1.061 326 V CA -0.656 61.640 62.300 -0.007 0.000 0.931 326 V CB 1.834 33.670 31.823 0.023 0.000 1.010 326 V HN 0.584 nan 8.190 nan 0.000 0.433 327 A N 6.067 128.888 122.820 0.002 0.000 2.287 327 A HA 0.790 5.112 4.320 0.004 0.000 0.317 327 A C -0.997 176.623 177.584 0.060 0.000 1.220 327 A CA -0.550 51.510 52.037 0.039 0.000 0.835 327 A CB 1.149 20.182 19.000 0.054 0.000 1.180 327 A HN 1.364 nan 8.150 nan 0.000 0.500 328 L N 3.673 124.937 121.223 0.067 0.000 2.265 328 L HA 0.670 5.013 4.340 0.004 0.000 0.289 328 L C -0.489 176.446 176.870 0.108 0.000 1.033 328 L CA 0.008 54.897 54.840 0.081 0.000 0.814 328 L CB 0.520 42.612 42.059 0.056 0.000 1.203 328 L HN 0.726 nan 8.230 nan 0.000 0.423 329 M N 5.251 124.929 119.600 0.130 0.000 2.243 329 M HA 0.689 5.171 4.480 0.004 0.000 0.324 329 M C -0.418 175.863 176.300 -0.032 0.000 1.031 329 M CA -0.459 54.932 55.300 0.152 0.000 0.949 329 M CB 1.949 34.737 32.600 0.313 0.000 1.615 329 M HN 0.700 nan 8.290 nan 0.000 0.430 330 A N 2.001 124.779 122.820 -0.070 0.000 2.331 330 A HA 0.669 4.991 4.320 0.004 0.000 0.320 330 A C -1.126 176.345 177.584 -0.189 0.000 1.138 330 A CA -0.435 51.448 52.037 -0.256 0.000 0.790 330 A CB 0.829 19.652 19.000 -0.294 0.000 1.206 330 A HN 0.748 nan 8.150 nan 0.000 0.470 331 D N 1.302 121.524 120.400 -0.296 0.000 2.517 331 D HA 0.411 5.054 4.640 0.004 0.000 0.263 331 D C -0.607 175.591 176.300 -0.169 0.000 1.233 331 D CA 0.051 53.975 54.000 -0.127 0.000 0.849 331 D CB 0.372 41.217 40.800 0.075 0.000 1.261 331 D HN 0.160 nan 8.370 nan 0.000 0.516 332 S N 0.443 116.019 115.700 -0.205 0.000 2.949 332 S HA 0.081 4.553 4.470 0.004 0.000 0.246 332 S C 1.410 175.928 174.600 -0.137 0.000 0.899 332 S CA -0.380 57.711 58.200 -0.183 0.000 1.091 332 S CB 0.779 63.818 63.200 -0.268 0.000 1.199 332 S HN 0.303 nan 8.310 nan 0.000 0.507 333 T N 1.874 116.377 114.554 -0.085 0.000 2.635 333 T HA -0.123 4.229 4.350 0.004 0.000 0.267 333 T C 2.012 176.750 174.700 0.064 0.000 1.040 333 T CA 2.140 64.229 62.100 -0.019 0.000 1.156 333 T CB -0.207 68.659 68.868 -0.003 0.000 0.863 333 T HN 0.412 nan 8.240 nan 0.000 0.430 334 S N 0.603 116.327 115.700 0.040 0.000 2.371 334 S HA 0.018 4.490 4.470 0.004 0.000 0.224 334 S C 2.107 176.752 174.600 0.075 0.000 1.029 334 S CA 0.622 58.855 58.200 0.054 0.000 0.978 334 S CB -0.126 63.091 63.200 0.029 0.000 0.833 334 S HN 0.169 nan 8.310 nan 0.000 0.466 335 R N -0.028 120.510 120.500 0.064 0.000 2.276 335 R HA 0.136 4.478 4.340 0.004 0.000 0.203 335 R C -0.133 176.257 176.300 0.150 0.000 1.017 335 R CA -0.397 55.746 56.100 0.072 0.000 1.010 335 R CB -0.756 29.563 30.300 0.032 0.000 0.900 335 R HN 0.375 nan 8.270 nan 0.000 0.469 336 W N 1.142 122.404 121.300 -0.063 0.000 2.257 336 W HA 0.210 4.872 4.660 0.003 0.000 0.337 336 W C -0.105 176.394 176.519 -0.033 0.000 1.321 336 W CA -0.820 56.481 57.345 -0.074 0.000 1.267 336 W CB 0.142 29.544 29.460 -0.096 0.000 1.187 336 W HN 0.043 nan 8.180 nan 0.000 0.565 337 A N 5.322 128.147 122.820 0.009 0.000 2.350 337 A HA 0.637 4.960 4.320 0.004 0.000 0.324 337 A C -0.826 176.669 177.584 -0.147 0.000 1.118 337 A CA -0.674 51.327 52.037 -0.060 0.000 0.783 337 A CB 1.380 20.383 19.000 0.006 0.000 1.236 337 A HN 0.473 nan 8.150 nan 0.000 0.457 338 E N 1.901 122.050 120.200 -0.085 0.000 2.199 338 E HA 0.672 5.024 4.350 0.004 0.000 0.265 338 E C 0.236 176.783 176.600 -0.090 0.000 0.882 338 E CA -0.193 56.174 56.400 -0.055 0.000 0.759 338 E CB 1.224 30.897 29.700 -0.045 0.000 1.148 338 E HN 0.536 nan 8.360 nan 0.000 0.412 339 A N 4.232 126.984 122.820 -0.113 0.000 1.824 339 A HA 0.201 4.524 4.320 0.004 0.000 0.215 339 A C 0.537 178.000 177.584 -0.201 0.000 1.244 339 A CA 0.982 52.942 52.037 -0.128 0.000 0.604 339 A CB -0.220 18.714 19.000 -0.110 0.000 0.900 339 A HN 0.538 nan 8.150 nan 0.000 0.455 358 A N -0.990 121.879 122.820 0.081 0.000 2.167 358 A HA 0.189 4.512 4.320 0.004 0.000 0.208 358 A C 1.905 179.546 177.584 0.096 0.000 1.198 358 A CA 0.764 52.847 52.037 0.076 0.000 0.863 358 A CB -0.463 18.577 19.000 0.066 0.000 0.904 358 A HN 0.203 nan 8.150 nan 0.000 0.484 359 Y N 0.311 120.601 120.300 -0.017 0.000 2.200 359 Y HA -0.047 4.505 4.550 0.003 0.000 0.290 359 Y C 1.851 177.719 175.900 -0.054 0.000 1.137 359 Y CA 1.727 59.805 58.100 -0.038 0.000 1.163 359 Y CB -0.101 38.321 38.460 -0.063 0.000 0.988 359 Y HN 0.210 nan 8.280 nan 0.000 0.518 360 L N -0.354 120.844 121.223 -0.040 0.000 2.072 360 L HA -0.115 4.227 4.340 0.004 0.000 0.205 360 L C 2.536 179.385 176.870 -0.035 0.000 1.079 360 L CA 1.477 56.236 54.840 -0.135 0.000 0.752 360 L CB -0.830 41.217 42.059 -0.020 0.000 0.906 360 L HN 0.411 nan 8.230 nan 0.000 0.436 361 A N -0.268 122.567 122.820 0.024 0.000 1.933 361 A HA -0.227 4.096 4.320 0.004 0.000 0.218 361 A C 2.458 180.085 177.584 0.072 0.000 1.175 361 A CA 2.012 54.088 52.037 0.065 0.000 0.628 361 A CB -0.599 18.437 19.000 0.060 0.000 0.814 361 A HN 0.629 nan 8.150 nan 0.000 0.444 362 S N -0.292 115.424 115.700 0.028 0.000 2.395 362 S HA -0.087 4.386 4.470 0.004 0.000 0.225 362 S C 1.860 176.496 174.600 0.061 0.000 1.027 362 S CA 1.174 59.397 58.200 0.038 0.000 0.965 362 S CB -0.303 62.902 63.200 0.008 0.000 0.812 362 S HN 0.591 nan 8.310 nan 0.000 0.482 363 K N 0.490 120.885 120.400 -0.009 0.000 2.057 363 K HA 0.086 4.408 4.320 0.004 0.000 0.206 363 K C 1.973 178.746 176.600 0.289 0.000 1.050 363 K CA 0.803 57.143 56.287 0.089 0.000 0.935 363 K CB -0.457 31.952 32.500 -0.152 0.000 0.715 363 K HN 0.217 nan 8.250 nan 0.000 0.439 364 L N 1.305 122.714 121.223 0.310 0.000 2.013 364 L HA -0.213 4.129 4.340 0.004 0.000 0.212 364 L C 2.416 179.549 176.870 0.438 0.000 1.073 364 L CA 1.896 56.985 54.840 0.414 0.000 0.753 364 L CB -1.259 41.036 42.059 0.395 0.000 0.890 364 L HN 0.171 nan 8.230 nan 0.000 0.432 365 A N -1.216 121.789 122.820 0.310 0.000 1.873 365 A HA -0.199 4.123 4.320 0.004 0.000 0.215 365 A C 2.259 179.998 177.584 0.259 0.000 1.186 365 A CA 1.449 53.646 52.037 0.267 0.000 0.616 365 A CB -0.528 18.575 19.000 0.171 0.000 0.823 365 A HN 0.417 nan 8.150 nan 0.000 0.442 366 E N -1.408 118.941 120.200 0.248 0.000 2.204 366 E HA -0.149 4.203 4.350 0.004 0.000 0.195 366 E C 1.546 178.342 176.600 0.327 0.000 0.990 366 E CA 1.274 57.821 56.400 0.245 0.000 0.821 366 E CB -0.229 29.596 29.700 0.209 0.000 0.750 366 E HN 0.683 nan 8.360 nan 0.000 0.477 367 F N -0.408 119.661 119.950 0.198 0.000 2.053 367 F HA -0.176 4.353 4.527 0.003 0.000 0.292 367 F C 1.634 177.433 175.800 -0.003 0.000 1.125 367 F CA 1.350 59.386 58.000 0.060 0.000 1.193 367 F CB -0.617 38.281 39.000 -0.169 0.000 0.996 367 F HN -0.007 nan 8.300 nan 0.000 0.470 368 Y N 0.991 121.279 120.300 -0.021 0.000 2.315 368 Y HA -0.206 4.346 4.550 0.004 0.000 0.288 368 Y C 2.593 178.433 175.900 -0.100 0.000 1.154 368 Y CA 1.776 59.790 58.100 -0.144 0.000 1.229 368 Y CB -0.792 37.687 38.460 0.031 0.000 0.980 368 Y HN 0.240 nan 8.280 nan 0.000 0.540 369 E N 0.657 120.933 120.200 0.128 0.000 2.268 369 E HA -0.171 4.182 4.350 0.004 0.000 0.195 369 E C 1.761 178.392 176.600 0.052 0.000 0.995 369 E CA 0.744 57.205 56.400 0.102 0.000 0.836 369 E CB 0.005 29.778 29.700 0.122 0.000 0.763 369 E HN 0.468 nan 8.360 nan 0.000 0.491 370 R N 0.057 120.551 120.500 -0.010 0.000 2.240 370 R HA 0.159 4.501 4.340 0.004 0.000 0.203 370 R C 0.988 177.235 176.300 -0.088 0.000 1.011 370 R CA 0.339 56.426 56.100 -0.021 0.000 1.007 370 R CB 0.063 30.362 30.300 -0.002 0.000 0.911 370 R HN -0.011 nan 8.270 nan 0.000 0.468 371 A N 0.983 123.721 122.820 -0.136 0.000 2.547 371 A HA 0.439 4.761 4.320 0.004 0.000 0.233 371 A C 0.487 178.017 177.584 -0.090 0.000 1.067 371 A CA 0.939 52.911 52.037 -0.109 0.000 0.763 371 A CB 0.121 19.087 19.000 -0.056 0.000 1.007 371 A HN 0.391 nan 8.150 nan 0.000 0.506 372 G N 0.084 108.814 108.800 -0.117 0.000 2.358 372 G HA2 0.427 4.389 3.960 0.004 0.000 0.303 372 G HA3 0.427 4.389 3.960 0.004 0.000 0.303 372 G C -1.014 173.773 174.900 -0.187 0.000 1.537 372 G CA -0.756 44.250 45.100 -0.156 0.000 0.928 372 G HN 0.913 nan 8.290 nan 0.000 0.656 373 R N -0.222 120.166 120.500 -0.186 0.000 2.338 373 R HA 0.749 5.091 4.340 0.004 0.000 0.317 373 R C -0.090 176.077 176.300 -0.222 0.000 0.968 373 R CA -0.559 55.433 56.100 -0.180 0.000 0.849 373 R CB 1.560 31.772 30.300 -0.147 0.000 1.128 373 R HN 1.179 nan 8.270 nan 0.000 0.448 374 V N 1.296 121.064 119.914 -0.243 0.000 2.876 374 V HA 0.509 4.632 4.120 0.004 0.000 0.312 374 V C -0.489 175.487 176.094 -0.197 0.000 1.085 374 V CA -1.052 61.081 62.300 -0.279 0.000 0.945 374 V CB 1.993 33.519 31.823 -0.495 0.000 1.017 374 V HN 0.428 nan 8.190 nan 0.000 0.428 375 V N 3.828 123.652 119.914 -0.150 0.000 2.479 375 V HA 0.319 4.441 4.120 0.004 0.000 0.281 375 V C 1.250 177.275 176.094 -0.116 0.000 1.031 375 V CA 0.812 62.984 62.300 -0.212 0.000 1.038 375 V CB 0.478 32.218 31.823 -0.139 0.000 0.981 375 V HN 1.225 nan 8.190 nan 0.000 0.478 376 T N 3.947 118.401 114.554 -0.167 0.000 2.816 376 T HA 0.580 4.932 4.350 0.004 0.000 0.282 376 T C 0.066 174.727 174.700 -0.066 0.000 0.993 376 T CA -0.823 61.221 62.100 -0.093 0.000 0.994 376 T CB 0.664 69.448 68.868 -0.141 0.000 1.025 376 T HN 0.334 nan 8.240 nan 0.000 0.529 377 L N 1.360 122.558 121.223 -0.043 0.000 2.483 377 L HA 0.539 4.882 4.340 0.004 0.000 0.275 377 L C 1.212 178.045 176.870 -0.061 0.000 1.220 377 L CA 0.429 55.242 54.840 -0.045 0.000 0.833 377 L CB -0.421 41.609 42.059 -0.048 0.000 1.102 377 L HN 1.246 nan 8.230 nan 0.000 0.490 378 G N 0.283 109.057 108.800 -0.043 0.000 2.339 378 G HA2 0.025 3.987 3.960 0.004 0.000 0.381 378 G HA3 0.025 3.987 3.960 0.004 0.000 0.381 378 G C 0.020 174.907 174.900 -0.021 0.000 1.400 378 G CA -0.120 44.955 45.100 -0.041 0.000 1.002 378 G HN 0.632 nan 8.290 nan 0.000 0.633 379 S N -0.942 114.750 115.700 -0.013 0.000 2.503 379 S HA 0.181 4.653 4.470 0.004 0.000 0.217 379 S C 0.577 175.187 174.600 0.017 0.000 0.999 379 S CA 1.113 59.315 58.200 0.004 0.000 0.914 379 S CB -0.105 63.098 63.200 0.004 0.000 0.782 379 S HN 0.996 nan 8.310 nan 0.000 0.520 380 D N 0.766 121.170 120.400 0.006 0.000 2.255 380 D HA 0.084 4.726 4.640 0.004 0.000 0.249 380 D C -0.558 175.768 176.300 0.044 0.000 1.078 380 D CA -0.712 53.305 54.000 0.028 0.000 0.896 380 D CB 0.535 41.336 40.800 0.002 0.000 1.194 380 D HN 0.259 nan 8.370 nan 0.000 0.429 381 Y N 1.708 121.993 120.300 -0.026 0.000 2.632 381 Y HA 0.120 4.672 4.550 0.004 0.000 0.329 381 Y C 0.255 176.132 175.900 -0.039 0.000 1.174 381 Y CA 0.564 58.648 58.100 -0.026 0.000 1.469 381 Y CB 0.401 38.849 38.460 -0.020 0.000 1.242 381 Y HN 0.454 nan 8.280 nan 0.000 0.540 382 R N 3.807 123.970 120.500 -0.561 0.000 2.594 382 R HA 0.689 5.031 4.340 0.004 0.000 0.265 382 R C -2.326 173.697 176.300 -0.461 0.000 1.070 382 R CA -0.715 55.160 56.100 -0.374 0.000 0.909 382 R CB 1.554 31.714 30.300 -0.233 0.000 1.243 382 R HN 0.516 nan 8.270 nan 0.000 0.455 383 V N 2.245 121.970 119.914 -0.315 0.000 2.709 383 V HA 0.868 4.990 4.120 0.004 0.000 0.308 383 V C -0.008 175.979 176.094 -0.178 0.000 1.062 383 V CA -0.405 61.744 62.300 -0.252 0.000 0.901 383 V CB 1.951 33.661 31.823 -0.189 0.000 1.003 383 V HN 0.937 nan 8.190 nan 0.000 0.425 384 G N 2.105 110.809 108.800 -0.161 0.000 2.694 384 G HA2 0.828 4.790 3.960 0.004 0.000 0.290 384 G HA3 0.828 4.790 3.960 0.004 0.000 0.290 384 G C -1.001 173.829 174.900 -0.117 0.000 1.386 384 G CA -0.186 44.843 45.100 -0.119 0.000 0.872 384 G HN 1.035 nan 8.290 nan 0.000 0.475 385 S N -1.648 114.003 115.700 -0.082 0.000 2.579 385 S HA 0.745 5.217 4.470 0.004 0.000 0.272 385 S C -1.428 173.137 174.600 -0.058 0.000 1.141 385 S CA -0.759 57.384 58.200 -0.095 0.000 0.843 385 S CB 1.984 65.123 63.200 -0.103 0.000 1.122 385 S HN 0.941 nan 8.310 nan 0.000 0.468 386 V N 2.197 122.068 119.914 -0.071 0.000 2.407 386 V HA 0.571 4.694 4.120 0.004 0.000 0.291 386 V C -0.399 175.662 176.094 -0.054 0.000 1.018 386 V CA -0.493 61.779 62.300 -0.046 0.000 0.842 386 V CB 1.436 33.230 31.823 -0.050 0.000 0.996 386 V HN 0.974 nan 8.190 nan 0.000 0.426 387 S N 3.962 119.646 115.700 -0.027 0.000 2.442 387 S HA 0.590 5.062 4.470 0.004 0.000 0.297 387 S C -0.221 174.395 174.600 0.027 0.000 1.131 387 S CA -0.562 57.634 58.200 -0.007 0.000 1.092 387 S CB 1.741 64.945 63.200 0.007 0.000 0.998 387 S HN 0.440 nan 8.310 nan 0.000 0.478 388 V N 4.758 124.696 119.914 0.041 0.000 2.383 388 V HA 0.406 4.528 4.120 0.004 0.000 0.275 388 V C -0.313 175.875 176.094 0.157 0.000 1.036 388 V CA -0.414 61.929 62.300 0.072 0.000 0.889 388 V CB 0.652 32.478 31.823 0.005 0.000 0.985 388 V HN 0.768 nan 8.190 nan 0.000 0.459 389 I N 4.457 125.130 120.570 0.171 0.000 2.390 389 I HA 0.536 4.708 4.170 0.004 0.000 0.283 389 I C 0.714 176.942 176.117 0.185 0.000 1.016 389 I CA -0.084 61.337 61.300 0.202 0.000 1.151 389 I CB 1.639 39.811 38.000 0.285 0.000 1.293 389 I HN 0.690 nan 8.210 nan 0.000 0.458 390 G N 5.137 114.047 108.800 0.185 0.000 2.468 390 G HA2 0.613 4.575 3.960 0.004 0.000 0.320 390 G HA3 0.613 4.575 3.960 0.004 0.000 0.320 390 G C -0.034 174.922 174.900 0.093 0.000 1.137 390 G CA -0.489 44.685 45.100 0.124 0.000 0.984 390 G HN 0.738 nan 8.290 nan 0.000 0.462 391 A N 2.416 125.284 122.820 0.081 0.000 2.522 391 A HA 0.463 4.786 4.320 0.004 0.000 0.256 391 A C 0.189 177.786 177.584 0.021 0.000 1.086 391 A CA 0.041 52.125 52.037 0.078 0.000 0.763 391 A CB 0.328 19.386 19.000 0.096 0.000 1.024 391 A HN 0.810 nan 8.150 nan 0.000 0.502 392 V N 3.630 123.557 119.914 0.021 0.000 2.334 392 V HA 0.426 4.548 4.120 0.004 0.000 0.281 392 V C 0.024 176.114 176.094 -0.007 0.000 1.016 392 V CA -0.272 62.025 62.300 -0.005 0.000 0.832 392 V CB 1.272 33.084 31.823 -0.019 0.000 0.999 392 V HN 0.843 nan 8.190 nan 0.000 0.439 393 S N 6.550 122.245 115.700 -0.009 0.000 2.552 393 S HA 0.562 5.034 4.470 0.004 0.000 0.314 393 S C -2.727 171.856 174.600 -0.028 0.000 1.099 393 S CA -1.243 56.945 58.200 -0.020 0.000 1.070 393 S CB 1.877 65.074 63.200 -0.005 0.000 0.998 393 S HN 0.535 nan 8.310 nan 0.000 0.474 394 P HA 0.115 nan 4.420 nan 0.000 0.262 394 P C -1.945 175.339 177.300 -0.027 0.000 1.182 394 P CA -0.890 62.180 63.100 -0.050 0.000 0.761 394 P CB -0.035 31.599 31.700 -0.110 0.000 0.795 395 P HA -0.111 nan 4.420 nan 0.000 0.214 395 P C 1.082 178.384 177.300 0.003 0.000 1.163 395 P CA 1.695 64.802 63.100 0.011 0.000 0.883 395 P CB -0.134 31.581 31.700 0.026 0.000 0.788 396 G N -2.093 106.708 108.800 0.002 0.000 3.959 396 G HA2 0.392 4.354 3.960 0.004 0.000 0.298 396 G HA3 0.392 4.354 3.960 0.004 0.000 0.298 396 G C 0.890 175.784 174.900 -0.010 0.000 1.211 396 G CA 0.109 45.210 45.100 0.002 0.000 1.001 396 G HN 0.425 nan 8.290 nan 0.000 0.561 397 G N 0.264 109.041 108.800 -0.039 0.000 2.175 397 G HA2 -0.307 3.656 3.960 0.004 0.000 0.265 397 G HA3 -0.307 3.656 3.960 0.004 0.000 0.265 397 G C 0.290 175.117 174.900 -0.121 0.000 0.979 397 G CA 0.332 45.377 45.100 -0.091 0.000 0.663 397 G HN 0.528 nan 8.290 nan 0.000 0.533 398 D N -0.170 120.204 120.400 -0.044 0.000 2.342 398 D HA 0.313 4.955 4.640 0.004 0.000 0.260 398 D C 1.583 177.897 176.300 0.024 0.000 1.278 398 D CA -0.508 53.508 54.000 0.028 0.000 0.910 398 D CB -0.189 40.638 40.800 0.045 0.000 1.079 398 D HN 0.128 nan 8.370 nan 0.000 0.496 399 F N 1.534 121.486 119.950 0.004 0.000 2.082 399 F HA -0.300 4.229 4.527 0.004 0.000 0.298 399 F C 2.011 177.806 175.800 -0.009 0.000 1.091 399 F CA 1.051 59.049 58.000 -0.003 0.000 1.230 399 F CB -0.479 38.518 39.000 -0.004 0.000 0.983 399 F HN 0.215 nan 8.300 nan 0.000 0.485 400 S N -0.522 115.295 115.700 0.194 0.000 2.641 400 S HA 0.047 4.520 4.470 0.004 0.000 0.251 400 S C 0.535 175.170 174.600 0.058 0.000 1.332 400 S CA -0.485 57.776 58.200 0.102 0.000 0.968 400 S CB 0.213 63.460 63.200 0.078 0.000 0.987 400 S HN 0.343 nan 8.310 nan 0.000 0.587 401 E N 0.803 121.027 120.200 0.040 0.000 3.570 401 E HA 0.149 4.501 4.350 0.004 0.000 0.298 401 E C -1.847 174.774 176.600 0.034 0.000 1.489 401 E CA -0.828 55.590 56.400 0.030 0.000 1.457 401 E CB -0.624 29.091 29.700 0.025 0.000 1.247 401 E HN 0.242 nan 8.360 nan 0.000 0.778 402 P HA -0.024 nan 4.420 nan 0.000 0.215 402 P C 1.619 178.948 177.300 0.048 0.000 1.157 402 P CA 0.593 63.716 63.100 0.040 0.000 0.869 402 P CB -0.165 31.560 31.700 0.043 0.000 0.781 403 V N 0.461 120.415 119.914 0.066 0.000 2.277 403 V HA -0.292 3.830 4.120 0.004 0.000 0.255 403 V C 2.495 178.622 176.094 0.055 0.000 1.074 403 V CA 2.387 64.744 62.300 0.095 0.000 1.058 403 V CB -1.842 30.049 31.823 0.113 0.000 0.656 403 V HN -0.061 nan 8.190 nan 0.000 0.449 404 V N -0.609 119.316 119.914 0.018 0.000 2.261 404 V HA -0.330 3.792 4.120 0.004 0.000 0.246 404 V C 2.445 178.504 176.094 -0.058 0.000 1.047 404 V CA 2.516 64.797 62.300 -0.031 0.000 1.015 404 V CB -0.748 31.053 31.823 -0.036 0.000 0.642 404 V HN 0.578 nan 8.190 nan 0.000 0.446 405 Q N -0.086 119.696 119.800 -0.029 0.000 2.083 405 Q HA -0.193 4.150 4.340 0.004 0.000 0.198 405 Q C 2.197 178.182 176.000 -0.025 0.000 0.969 405 Q CA 1.639 57.420 55.803 -0.037 0.000 0.838 405 Q CB -0.030 28.702 28.738 -0.010 0.000 0.900 405 Q HN 0.678 nan 8.270 nan 0.000 0.436 406 N N -0.172 118.532 118.700 0.007 0.000 2.120 406 N HA -0.110 4.632 4.740 0.004 0.000 0.188 406 N C 1.698 177.216 175.510 0.012 0.000 1.024 406 N CA 1.958 55.024 53.050 0.027 0.000 0.852 406 N CB -0.715 37.810 38.487 0.063 0.000 1.003 406 N HN 0.198 nan 8.380 nan 0.000 0.424 407 T N 1.450 116.011 114.554 0.012 0.000 2.788 407 T HA -0.013 4.340 4.350 0.004 0.000 0.268 407 T C 2.024 176.632 174.700 -0.154 0.000 1.044 407 T CA 0.744 62.830 62.100 -0.023 0.000 1.139 407 T CB -0.334 68.557 68.868 0.039 0.000 0.867 407 T HN 0.139 nan 8.240 nan 0.000 0.454 408 L N 0.311 121.427 121.223 -0.179 0.000 2.141 408 L HA 0.022 4.365 4.340 0.004 0.000 0.209 408 L C 2.795 179.629 176.870 -0.059 0.000 1.094 408 L CA 1.076 55.766 54.840 -0.250 0.000 0.763 408 L CB -0.458 41.347 42.059 -0.424 0.000 0.908 408 L HN 0.101 nan 8.230 nan 0.000 0.437 409 R N -0.313 120.163 120.500 -0.041 0.000 2.193 409 R HA -0.059 4.284 4.340 0.004 0.000 0.213 409 R C 1.850 178.140 176.300 -0.016 0.000 1.055 409 R CA 0.735 56.839 56.100 0.006 0.000 0.995 409 R CB 0.205 30.509 30.300 0.007 0.000 0.893 409 R HN 0.232 nan 8.270 nan 0.000 0.459 410 V N 0.386 120.247 119.914 -0.089 0.000 2.672 410 V HA 0.007 4.129 4.120 0.004 0.000 0.242 410 V C 1.254 177.198 176.094 -0.251 0.000 1.059 410 V CA 0.577 62.790 62.300 -0.144 0.000 1.081 410 V CB 0.096 31.818 31.823 -0.168 0.000 0.752 410 V HN 0.148 nan 8.190 nan 0.000 0.472 411 V N -0.611 119.079 119.914 -0.375 0.000 3.237 411 V HA 0.270 4.392 4.120 0.004 0.000 0.305 411 V C 1.040 177.021 176.094 -0.188 0.000 1.096 411 V CA -0.062 62.019 62.300 -0.364 0.000 1.130 411 V CB 0.500 32.081 31.823 -0.404 0.000 1.048 411 V HN 0.249 nan 8.190 nan 0.000 0.484 412 K N 1.168 121.437 120.400 -0.219 0.000 2.355 412 K HA 0.413 4.735 4.320 0.004 0.000 0.198 412 K C -0.441 175.908 176.600 -0.418 0.000 1.039 412 K CA 0.342 56.439 56.287 -0.316 0.000 1.075 412 K CB 1.031 33.148 32.500 -0.637 0.000 0.870 412 K HN 0.607 nan 8.250 nan 0.000 0.540 413 V N 2.032 121.689 119.914 -0.429 0.000 2.777 413 V HA 0.441 4.563 4.120 0.004 0.000 0.306 413 V C -1.077 174.600 176.094 -0.695 0.000 1.112 413 V CA -1.170 60.774 62.300 -0.594 0.000 0.917 413 V CB 1.651 33.210 31.823 -0.439 0.000 1.018 413 V HN 0.197 nan 8.190 nan 0.000 0.426 414 F N 1.548 120.910 119.950 -0.980 0.000 2.599 414 F HA 0.860 5.389 4.527 0.003 0.000 0.311 414 F C -1.707 173.732 175.800 -0.603 0.000 1.076 414 F CA -1.156 56.353 58.000 -0.817 0.000 0.937 414 F CB 1.715 40.396 39.000 -0.532 0.000 1.282 414 F HN 0.393 nan 8.300 nan 0.000 0.460 415 W N 2.952 124.282 121.300 0.051 0.000 2.322 415 W HA 0.644 5.307 4.660 0.005 0.000 0.321 415 W C -0.541 176.042 176.519 0.108 0.000 0.991 415 W CA -1.788 55.554 57.345 -0.006 0.000 1.448 415 W CB 1.304 30.813 29.460 0.081 0.000 1.239 415 W HN 0.909 nan 8.180 nan 0.000 0.399 416 A N 4.374 127.350 122.820 0.259 0.000 2.437 416 A HA 0.436 4.758 4.320 0.004 0.000 0.303 416 A C -0.200 177.483 177.584 0.165 0.000 1.324 416 A CA -0.347 51.831 52.037 0.235 0.000 0.983 416 A CB -0.126 19.009 19.000 0.223 0.000 1.142 416 A HN 0.449 nan 8.150 nan 0.000 0.541 417 L N 2.491 123.818 121.223 0.173 0.000 2.416 417 L HA 0.265 4.607 4.340 0.004 0.000 0.272 417 L C 0.458 177.393 176.870 0.107 0.000 1.161 417 L CA 0.797 55.728 54.840 0.152 0.000 0.845 417 L CB 0.512 42.667 42.059 0.161 0.000 1.119 417 L HN 0.648 nan 8.230 nan 0.000 0.464 418 D N 1.607 122.063 120.400 0.094 0.000 2.788 418 D HA 0.374 5.016 4.640 0.004 0.000 0.247 418 D C 0.288 176.624 176.300 0.059 0.000 1.236 418 D CA -0.306 53.729 54.000 0.058 0.000 0.898 418 D CB 2.115 42.914 40.800 -0.001 0.000 1.401 418 D HN 0.541 nan 8.370 nan 0.000 0.549 419 A N 3.426 126.287 122.820 0.069 0.000 2.014 419 A HA -0.130 4.193 4.320 0.004 0.000 0.218 419 A C 1.628 179.241 177.584 0.049 0.000 1.163 419 A CA 1.397 53.478 52.037 0.073 0.000 0.652 419 A CB -0.065 18.984 19.000 0.082 0.000 0.808 419 A HN 0.610 nan 8.150 nan 0.000 0.449 420 D N -0.997 119.419 120.400 0.027 0.000 2.183 420 D HA -0.083 4.559 4.640 0.004 0.000 0.203 420 D C 1.669 177.953 176.300 -0.028 0.000 0.969 420 D CA 0.569 54.570 54.000 0.001 0.000 0.842 420 D CB -0.020 40.771 40.800 -0.015 0.000 0.957 420 D HN 0.190 nan 8.370 nan 0.000 0.484 421 L N 0.550 121.745 121.223 -0.048 0.000 2.056 421 L HA 0.094 4.436 4.340 0.004 0.000 0.207 421 L C 2.362 179.152 176.870 -0.134 0.000 1.078 421 L CA 1.525 56.324 54.840 -0.068 0.000 0.749 421 L CB -1.367 40.651 42.059 -0.069 0.000 0.901 421 L HN 0.077 nan 8.230 nan 0.000 0.433 422 A N -0.444 122.308 122.820 -0.112 0.000 1.917 422 A HA -0.250 4.072 4.320 0.004 0.000 0.219 422 A C 2.405 179.924 177.584 -0.109 0.000 1.182 422 A CA 1.834 53.764 52.037 -0.177 0.000 0.633 422 A CB -0.487 18.602 19.000 0.149 0.000 0.819 422 A HN 0.426 nan 8.150 nan 0.000 0.448 423 R N -0.924 119.569 120.500 -0.012 0.000 2.148 423 R HA -0.009 4.334 4.340 0.004 0.000 0.227 423 R C 1.827 178.125 176.300 -0.002 0.000 1.103 423 R CA 1.147 57.260 56.100 0.021 0.000 0.983 423 R CB -0.178 30.142 30.300 0.033 0.000 0.874 423 R HN 0.455 nan 8.270 nan 0.000 0.451 424 R N 0.463 120.942 120.500 -0.035 0.000 2.313 424 R HA 0.154 4.496 4.340 0.004 0.000 0.199 424 R C 0.027 176.299 176.300 -0.046 0.000 0.958 424 R CA -0.090 56.003 56.100 -0.011 0.000 1.047 424 R CB 0.214 30.526 30.300 0.019 0.000 0.955 424 R HN 0.031 nan 8.270 nan 0.000 0.481 425 R N 0.841 121.235 120.500 -0.176 0.000 3.531 425 R HA -0.191 4.151 4.340 0.004 0.000 0.280 425 R C -0.807 175.242 176.300 -0.418 0.000 1.130 425 R CA 0.582 56.499 56.100 -0.306 0.000 0.757 425 R CB -2.349 27.997 30.300 0.076 0.000 1.218 425 R HN 0.454 nan 8.270 nan 0.000 0.454 426 H N 0.178 118.891 119.070 -0.595 0.000 2.690 426 H HA 0.406 4.964 4.556 0.004 0.000 0.289 426 H C -0.708 174.361 175.328 -0.433 0.000 1.089 426 H CA -0.090 55.777 56.048 -0.301 0.000 1.299 426 H CB 0.009 29.740 29.762 -0.053 0.000 1.405 426 H HN 0.067 nan 8.280 nan 0.000 0.463 427 F N 6.233 126.201 119.950 0.030 0.000 2.551 427 F HA 0.333 4.862 4.527 0.004 0.000 0.316 427 F C -1.922 173.893 175.800 0.025 0.000 1.089 427 F CA -2.202 55.859 58.000 0.101 0.000 0.915 427 F CB 2.167 41.237 39.000 0.116 0.000 1.186 427 F HN 0.466 nan 8.300 nan 0.000 0.456 428 P HA 0.077 nan 4.420 nan 0.000 0.272 428 P C -0.541 176.990 177.300 0.385 0.000 1.223 428 P CA -0.271 63.049 63.100 0.366 0.000 0.784 428 P CB 0.928 32.761 31.700 0.221 0.000 0.923 429 A N 3.570 126.612 122.820 0.369 0.000 3.019 429 A HA 0.216 4.538 4.320 0.004 0.000 0.262 429 A C 0.642 178.364 177.584 0.230 0.000 1.509 429 A CA -0.317 51.885 52.037 0.274 0.000 1.159 429 A CB -1.422 17.697 19.000 0.197 0.000 1.042 429 A HN 0.457 nan 8.150 nan 0.000 0.641 430 I N 1.390 122.134 120.570 0.290 0.000 2.337 430 I HA 0.047 4.219 4.170 0.004 0.000 0.291 430 I C 0.352 176.608 176.117 0.232 0.000 1.046 430 I CA -0.489 60.963 61.300 0.253 0.000 1.324 430 I CB 0.568 38.740 38.000 0.286 0.000 1.409 430 I HN 0.328 nan 8.210 nan 0.000 0.494 431 N N 7.031 125.759 118.700 0.046 0.000 2.431 431 N HA -0.065 4.677 4.740 0.004 0.000 0.265 431 N C 0.375 175.811 175.510 -0.124 0.000 1.184 431 N CA -0.162 52.778 53.050 -0.183 0.000 0.943 431 N CB 0.663 39.014 38.487 -0.227 0.000 1.080 431 N HN 0.617 nan 8.380 nan 0.000 0.477 432 W N 4.325 125.636 121.300 0.020 0.000 3.256 432 W HA 0.247 4.909 4.660 0.004 0.000 0.269 432 W C 0.384 177.000 176.519 0.162 0.000 1.310 432 W CA -0.417 57.046 57.345 0.196 0.000 1.673 432 W CB 0.162 29.675 29.460 0.088 0.000 1.115 432 W HN 0.287 nan 8.180 nan 0.000 0.686 433 L N 1.250 122.278 121.223 -0.326 0.000 2.408 433 L HA 0.134 4.476 4.340 0.004 0.000 0.215 433 L C 2.328 179.130 176.870 -0.113 0.000 1.081 433 L CA 2.012 56.743 54.840 -0.182 0.000 0.840 433 L CB -1.230 40.628 42.059 -0.334 0.000 1.002 433 L HN 0.297 nan 8.230 nan 0.000 0.468 434 T N -5.487 108.971 114.554 -0.160 0.000 3.014 434 T HA 0.171 4.523 4.350 0.004 0.000 0.250 434 T C 1.054 175.656 174.700 -0.164 0.000 1.060 434 T CA -0.066 61.995 62.100 -0.064 0.000 1.040 434 T CB 0.051 68.923 68.868 0.006 0.000 0.971 434 T HN 0.009 nan 8.240 nan 0.000 0.497 435 S N 1.915 117.335 115.700 -0.466 0.000 2.593 435 S HA 0.573 5.045 4.470 0.004 0.000 0.269 435 S C -0.724 173.317 174.600 -0.932 0.000 1.334 435 S CA -0.664 56.927 58.200 -1.015 0.000 1.015 435 S CB 0.170 62.542 63.200 -1.379 0.000 0.912 435 S HN 0.717 nan 8.310 nan 0.000 0.541 436 Y N -1.490 118.163 120.300 -1.078 0.000 2.624 436 Y HA 0.733 5.286 4.550 0.005 0.000 0.334 436 Y C -0.859 174.936 175.900 -0.176 0.000 1.155 436 Y CA -1.040 56.841 58.100 -0.365 0.000 1.046 436 Y CB 1.011 39.291 38.460 -0.299 0.000 1.316 436 Y HN 0.493 nan 8.280 nan 0.000 0.457 437 S N 2.188 118.060 115.700 0.287 0.000 2.557 437 S HA 0.528 5.000 4.470 0.004 0.000 0.291 437 S C -0.640 174.066 174.600 0.176 0.000 1.116 437 S CA -0.804 57.488 58.200 0.153 0.000 0.992 437 S CB 1.002 64.406 63.200 0.340 0.000 1.028 437 S HN 0.866 nan 8.310 nan 0.000 0.484 438 L N 4.118 125.312 121.223 -0.048 0.000 2.628 438 L HA 0.253 4.596 4.340 0.004 0.000 0.229 438 L C 0.051 176.852 176.870 -0.115 0.000 1.137 438 L CA 0.180 54.971 54.840 -0.081 0.000 0.909 438 L CB -0.181 41.787 42.059 -0.151 0.000 1.137 438 L HN 0.725 nan 8.230 nan 0.000 0.470 439 Y N -1.926 118.467 120.300 0.154 0.000 2.468 439 Y HA 0.082 4.635 4.550 0.004 0.000 0.268 439 Y C 1.967 177.977 175.900 0.184 0.000 1.177 439 Y CA -0.387 57.799 58.100 0.143 0.000 1.265 439 Y CB -0.478 38.057 38.460 0.125 0.000 1.103 439 Y HN -0.112 nan 8.280 nan 0.000 0.522 440 V N 0.019 120.126 119.914 0.322 0.000 2.287 440 V HA -0.287 3.835 4.120 0.004 0.000 0.248 440 V C 1.881 178.169 176.094 0.323 0.000 1.053 440 V CA 2.241 64.741 62.300 0.334 0.000 1.027 440 V CB -0.229 31.721 31.823 0.211 0.000 0.646 440 V HN 0.339 nan 8.190 nan 0.000 0.447 441 D N 0.042 120.585 120.400 0.238 0.000 2.183 441 D HA -0.047 4.595 4.640 0.004 0.000 0.203 441 D C 2.182 178.603 176.300 0.202 0.000 0.969 441 D CA 1.433 55.557 54.000 0.207 0.000 0.842 441 D CB -0.053 40.840 40.800 0.155 0.000 0.957 441 D HN 0.452 nan 8.370 nan 0.000 0.484 442 A N 0.800 123.752 122.820 0.219 0.000 1.969 442 A HA -0.098 4.225 4.320 0.004 0.000 0.218 442 A C 2.284 179.952 177.584 0.139 0.000 1.169 442 A CA 1.440 53.586 52.037 0.181 0.000 0.635 442 A CB -0.334 18.800 19.000 0.224 0.000 0.810 442 A HN 0.239 nan 8.150 nan 0.000 0.445 443 V N -1.633 118.380 119.914 0.165 0.000 3.650 443 V HA 0.042 4.164 4.120 0.004 0.000 0.271 443 V C 1.802 177.968 176.094 0.120 0.000 1.281 443 V CA 1.105 63.465 62.300 0.100 0.000 1.120 443 V CB -0.586 31.279 31.823 0.070 0.000 0.856 443 V HN 0.675 nan 8.190 nan 0.000 0.443 444 K N 1.081 121.566 120.400 0.142 0.000 2.097 444 K HA -0.216 4.106 4.320 0.004 0.000 0.205 444 K C 1.694 178.174 176.600 -0.200 0.000 1.050 444 K CA 2.085 58.376 56.287 0.006 0.000 0.938 444 K CB -0.521 32.090 32.500 0.186 0.000 0.718 444 K HN 0.475 nan 8.250 nan 0.000 0.442 445 D N 0.318 120.746 120.400 0.047 0.000 2.144 445 D HA -0.176 4.467 4.640 0.004 0.000 0.200 445 D C 1.680 178.048 176.300 0.113 0.000 0.978 445 D CA 0.935 55.016 54.000 0.135 0.000 0.833 445 D CB -0.139 40.757 40.800 0.159 0.000 0.961 445 D HN 0.463 nan 8.370 nan 0.000 0.470 446 W N -0.074 121.161 121.300 -0.109 0.000 2.333 446 W HA -0.159 4.503 4.660 0.004 0.000 0.316 446 W C 1.686 178.044 176.519 -0.268 0.000 1.215 446 W CA 1.522 58.747 57.345 -0.200 0.000 1.278 446 W CB -0.639 28.648 29.460 -0.288 0.000 1.154 446 W HN 0.061 nan 8.180 nan 0.000 0.486 447 W N -0.458 120.807 121.300 -0.058 0.000 2.335 447 W HA -0.267 4.395 4.660 0.004 0.000 0.311 447 W C 2.721 179.129 176.519 -0.186 0.000 1.213 447 W CA 1.962 59.106 57.345 -0.335 0.000 1.274 447 W CB -1.168 27.726 29.460 -0.943 0.000 1.148 447 W HN -0.061 nan 8.180 nan 0.000 0.498 448 H N -0.289 118.877 119.070 0.161 0.000 2.352 448 H HA -0.132 4.426 4.556 0.004 0.000 0.299 448 H C 1.931 177.251 175.328 -0.013 0.000 1.097 448 H CA 1.795 57.912 56.048 0.115 0.000 1.311 448 H CB -0.626 29.218 29.762 0.136 0.000 1.377 448 H HN 0.228 nan 8.280 nan 0.000 0.504 449 K N -0.045 120.366 120.400 0.019 0.000 2.137 449 K HA -0.024 4.298 4.320 0.004 0.000 0.202 449 K C 1.413 177.882 176.600 -0.219 0.000 1.052 449 K CA 0.661 56.895 56.287 -0.089 0.000 0.961 449 K CB 0.431 32.861 32.500 -0.117 0.000 0.741 449 K HN 0.138 nan 8.250 nan 0.000 0.452 450 N N -0.058 118.383 118.700 -0.432 0.000 2.414 450 N HA 0.036 4.778 4.740 0.004 0.000 0.177 450 N C 1.330 176.590 175.510 -0.416 0.000 1.062 450 N CA 0.619 53.327 53.050 -0.570 0.000 0.890 450 N CB 0.689 38.478 38.487 -1.162 0.000 1.070 450 N HN 0.167 nan 8.380 nan 0.000 0.454 451 I N -0.623 119.767 120.570 -0.299 0.000 3.739 451 I HA 0.187 4.359 4.170 0.004 0.000 0.272 451 I C -0.120 176.036 176.117 0.065 0.000 1.167 451 I CA 0.648 61.886 61.300 -0.104 0.000 1.386 451 I CB 0.107 38.091 38.000 -0.026 0.000 1.490 451 I HN -0.138 nan 8.210 nan 0.000 0.452 452 D N 1.092 121.589 120.400 0.161 0.000 2.726 452 D HA 0.186 4.828 4.640 0.004 0.000 0.203 452 D C -2.434 174.024 176.300 0.265 0.000 1.297 452 D CA -1.081 53.035 54.000 0.193 0.000 0.863 452 D CB 2.604 43.547 40.800 0.239 0.000 1.669 452 D HN -0.181 nan 8.370 nan 0.000 0.561 453 P HA -0.000 nan 4.420 nan 0.000 0.228 453 P C 0.411 177.706 177.300 -0.008 0.000 1.151 453 P CA 0.896 64.030 63.100 0.058 0.000 0.770 453 P CB 0.356 32.043 31.700 -0.023 0.000 0.786 454 E N -2.923 117.352 120.200 0.124 0.000 2.476 454 E HA -0.017 4.335 4.350 0.004 0.000 0.196 454 E C 1.095 177.809 176.600 0.190 0.000 1.029 454 E CA -0.365 56.087 56.400 0.087 0.000 0.896 454 E CB -0.308 29.409 29.700 0.027 0.000 1.012 454 E HN 0.269 nan 8.360 nan 0.000 0.475 455 W N 2.993 124.406 121.300 0.189 0.000 2.301 455 W HA -0.332 4.330 4.660 0.003 0.000 0.325 455 W C 2.208 178.702 176.519 -0.042 0.000 1.250 455 W CA 2.457 59.819 57.345 0.029 0.000 1.261 455 W CB -0.001 29.466 29.460 0.012 0.000 1.157 455 W HN -0.070 nan 8.180 nan 0.000 0.473 456 K N 0.550 121.084 120.400 0.223 0.000 2.026 456 K HA -0.121 4.201 4.320 0.004 0.000 0.208 456 K C 2.120 178.612 176.600 -0.180 0.000 1.048 456 K CA 2.256 58.449 56.287 -0.157 0.000 0.929 456 K CB -1.017 31.637 32.500 0.256 0.000 0.713 456 K HN 0.140 nan 8.250 nan 0.000 0.439 457 A N 0.647 123.447 122.820 -0.033 0.000 1.908 457 A HA -0.175 4.147 4.320 0.004 0.000 0.218 457 A C 2.227 179.712 177.584 -0.165 0.000 1.181 457 A CA 2.057 54.045 52.037 -0.082 0.000 0.627 457 A CB -0.552 18.420 19.000 -0.046 0.000 0.818 457 A HN 0.435 nan 8.150 nan 0.000 0.445 458 M N -0.725 118.745 119.600 -0.216 0.000 2.175 458 M HA -0.151 4.331 4.480 0.004 0.000 0.264 458 M C 2.296 178.357 176.300 -0.398 0.000 1.063 458 M CA 1.888 57.021 55.300 -0.278 0.000 1.119 458 M CB -0.331 32.113 32.600 -0.260 0.000 1.377 458 M HN 0.619 nan 8.290 nan 0.000 0.415 459 R N 0.305 120.437 120.500 -0.614 0.000 2.096 459 R HA -0.106 4.236 4.340 0.004 0.000 0.235 459 R C 1.310 177.442 176.300 -0.280 0.000 1.127 459 R CA 1.823 57.530 56.100 -0.655 0.000 0.968 459 R CB -0.866 28.772 30.300 -1.104 0.000 0.861 459 R HN 0.205 nan 8.270 nan 0.000 0.440 460 D N 0.734 120.975 120.400 -0.266 0.000 2.117 460 D HA -0.126 4.516 4.640 0.004 0.000 0.198 460 D C 1.642 177.867 176.300 -0.125 0.000 0.982 460 D CA 1.306 55.218 54.000 -0.148 0.000 0.828 460 D CB -0.149 40.579 40.800 -0.120 0.000 0.967 460 D HN 0.373 nan 8.370 nan 0.000 0.464 461 K N 0.511 120.818 120.400 -0.156 0.000 2.057 461 K HA -0.055 4.267 4.320 0.004 0.000 0.206 461 K C 1.972 178.452 176.600 -0.201 0.000 1.050 461 K CA 1.211 57.396 56.287 -0.171 0.000 0.935 461 K CB -0.013 32.381 32.500 -0.177 0.000 0.715 461 K HN 0.021 nan 8.250 nan 0.000 0.439 462 A N 0.814 123.528 122.820 -0.178 0.000 1.930 462 A HA -0.167 4.156 4.320 0.004 0.000 0.217 462 A C 2.047 179.541 177.584 -0.150 0.000 1.175 462 A CA 1.610 53.550 52.037 -0.161 0.000 0.627 462 A CB -0.486 18.466 19.000 -0.078 0.000 0.815 462 A HN 0.450 nan 8.150 nan 0.000 0.443 463 M N 0.374 119.933 119.600 -0.068 0.000 2.132 463 M HA 0.035 4.518 4.480 0.004 0.000 0.263 463 M C 2.104 178.343 176.300 -0.100 0.000 1.065 463 M CA 1.630 56.852 55.300 -0.130 0.000 1.122 463 M CB -0.740 31.835 32.600 -0.042 0.000 1.365 463 M HN 0.349 nan 8.290 nan 0.000 0.411 464 A N 0.025 122.787 122.820 -0.096 0.000 1.933 464 A HA -0.113 4.210 4.320 0.004 0.000 0.218 464 A C 2.016 179.540 177.584 -0.098 0.000 1.175 464 A CA 1.504 53.492 52.037 -0.082 0.000 0.628 464 A CB -0.995 17.955 19.000 -0.084 0.000 0.814 464 A HN 0.502 nan 8.150 nan 0.000 0.444 465 L N -0.353 120.774 121.223 -0.161 0.000 2.042 465 L HA -0.138 4.204 4.340 0.004 0.000 0.210 465 L C 2.513 179.322 176.870 -0.102 0.000 1.076 465 L CA 1.533 56.271 54.840 -0.170 0.000 0.749 465 L CB -1.189 40.704 42.059 -0.275 0.000 0.893 465 L HN 0.401 nan 8.230 nan 0.000 0.432 466 L N -1.628 119.524 121.223 -0.118 0.000 2.046 466 L HA -0.241 4.102 4.340 0.004 0.000 0.208 466 L C 2.590 179.506 176.870 0.076 0.000 1.077 466 L CA 0.886 55.700 54.840 -0.043 0.000 0.747 466 L CB -0.460 41.510 42.059 -0.148 0.000 0.896 466 L HN 0.250 nan 8.230 nan 0.000 0.432 467 Q N 0.359 120.180 119.800 0.035 0.000 2.050 467 Q HA -0.227 4.115 4.340 0.004 0.000 0.202 467 Q C 2.120 178.136 176.000 0.028 0.000 0.980 467 Q CA 1.676 57.504 55.803 0.041 0.000 0.840 467 Q CB -0.110 28.637 28.738 0.015 0.000 0.898 467 Q HN 0.159 nan 8.270 nan 0.000 0.424 468 K N 0.619 121.024 120.400 0.008 0.000 2.026 468 K HA -0.185 4.137 4.320 0.004 0.000 0.208 468 K C 1.892 178.508 176.600 0.027 0.000 1.048 468 K CA 1.891 58.185 56.287 0.011 0.000 0.929 468 K CB -0.337 32.163 32.500 0.001 0.000 0.713 468 K HN 0.342 nan 8.250 nan 0.000 0.439 469 E N -0.351 119.869 120.200 0.033 0.000 2.085 469 E HA -0.232 4.120 4.350 0.004 0.000 0.194 469 E C 1.888 178.527 176.600 0.066 0.000 0.994 469 E CA 1.591 58.022 56.400 0.051 0.000 0.801 469 E CB -0.313 29.422 29.700 0.057 0.000 0.743 469 E HN 0.335 nan 8.360 nan 0.000 0.453 470 S N 0.112 115.861 115.700 0.081 0.000 2.368 470 S HA -0.229 4.243 4.470 0.004 0.000 0.225 470 S C 2.003 176.620 174.600 0.028 0.000 1.030 470 S CA 1.607 59.844 58.200 0.061 0.000 0.999 470 S CB -0.336 62.895 63.200 0.053 0.000 0.844 470 S HN 0.458 nan 8.310 nan 0.000 0.459 471 E N 0.308 120.522 120.200 0.023 0.000 2.077 471 E HA -0.135 4.217 4.350 0.004 0.000 0.193 471 E C 2.155 178.764 176.600 0.016 0.000 0.989 471 E CA 1.303 57.711 56.400 0.014 0.000 0.800 471 E CB -0.250 29.456 29.700 0.011 0.000 0.746 471 E HN 0.568 nan 8.360 nan 0.000 0.452 472 L N 0.445 121.682 121.223 0.023 0.000 2.017 472 L HA -0.228 4.114 4.340 0.004 0.000 0.208 472 L C 2.794 179.679 176.870 0.024 0.000 1.073 472 L CA 1.462 56.317 54.840 0.025 0.000 0.745 472 L CB -0.409 41.669 42.059 0.031 0.000 0.894 472 L HN 0.226 nan 8.230 nan 0.000 0.432 473 Q N -0.586 119.231 119.800 0.030 0.000 2.135 473 Q HA -0.231 4.112 4.340 0.004 0.000 0.204 473 Q C 2.214 178.223 176.000 0.016 0.000 0.981 473 Q CA 1.271 57.090 55.803 0.028 0.000 0.856 473 Q CB -0.038 28.723 28.738 0.038 0.000 0.902 473 Q HN 0.329 nan 8.270 nan 0.000 0.425 474 E N 0.643 120.849 120.200 0.011 0.000 2.077 474 E HA -0.149 4.204 4.350 0.004 0.000 0.193 474 E C 1.883 178.486 176.600 0.004 0.000 0.989 474 E CA 0.945 57.346 56.400 0.003 0.000 0.800 474 E CB -0.085 29.613 29.700 -0.003 0.000 0.746 474 E HN 0.411 nan 8.360 nan 0.000 0.452 475 I N -0.031 120.543 120.570 0.008 0.000 2.252 475 I HA -0.226 3.946 4.170 0.004 0.000 0.245 475 I C 2.388 178.510 176.117 0.009 0.000 1.102 475 I CA 0.542 61.847 61.300 0.007 0.000 1.385 475 I CB -0.148 37.858 38.000 0.009 0.000 1.064 475 I HN -0.063 nan 8.210 nan 0.000 0.414 476 V N 0.613 120.534 119.914 0.012 0.000 2.358 476 V HA -0.252 3.870 4.120 0.004 0.000 0.246 476 V C 2.618 178.719 176.094 0.011 0.000 1.047 476 V CA 1.654 63.962 62.300 0.014 0.000 1.035 476 V CB -0.681 31.153 31.823 0.018 0.000 0.658 476 V HN 0.369 nan 8.190 nan 0.000 0.452 477 R N -0.290 120.215 120.500 0.010 0.000 2.119 477 R HA -0.203 4.139 4.340 0.004 0.000 0.246 477 R C 2.151 178.454 176.300 0.005 0.000 1.146 477 R CA 2.082 58.186 56.100 0.007 0.000 0.962 477 R CB -0.298 30.004 30.300 0.003 0.000 0.863 477 R HN 0.491 nan 8.270 nan 0.000 0.442 478 I N -0.456 120.116 120.570 0.004 0.000 2.277 478 I HA -0.170 4.002 4.170 0.004 0.000 0.243 478 I C 1.972 178.092 176.117 0.004 0.000 1.094 478 I CA 0.918 62.220 61.300 0.002 0.000 1.393 478 I CB 0.122 38.122 38.000 0.001 0.000 1.078 478 I HN 0.114 nan 8.210 nan 0.000 0.417 479 V N -2.015 117.903 119.914 0.006 0.000 3.528 479 V HA 0.597 4.720 4.120 0.004 0.000 0.294 479 V C 0.781 176.879 176.094 0.008 0.000 1.404 479 V CA 0.088 62.392 62.300 0.006 0.000 1.065 479 V CB -0.677 31.150 31.823 0.006 0.000 0.904 479 V HN 0.475 nan 8.190 nan 0.000 0.435 480 G N 1.729 110.535 108.800 0.009 0.000 2.746 480 G HA2 -0.095 3.867 3.960 0.004 0.000 0.685 480 G HA3 -0.095 3.867 3.960 0.004 0.000 0.685 480 G C -1.506 173.402 174.900 0.013 0.000 1.350 480 G CA -0.071 45.036 45.100 0.011 0.000 0.837 480 G HN 0.350 nan 8.290 nan 0.000 0.564 481 P HA 0.172 nan 4.420 nan 0.000 0.251 481 P C 0.623 177.932 177.300 0.016 0.000 1.223 481 P CA 0.803 63.913 63.100 0.017 0.000 0.796 481 P CB 0.344 32.055 31.700 0.019 0.000 1.068 482 D N 0.808 121.216 120.400 0.014 0.000 2.312 482 D HA 0.003 4.645 4.640 0.004 0.000 0.211 482 D C 1.313 177.620 176.300 0.012 0.000 0.964 482 D CA 0.815 54.823 54.000 0.013 0.000 0.877 482 D CB 0.035 40.841 40.800 0.011 0.000 0.924 482 D HN 0.204 nan 8.370 nan 0.000 0.515 483 A N 0.279 123.106 122.820 0.012 0.000 2.637 483 A HA 0.218 4.541 4.320 0.004 0.000 0.293 483 A C 0.094 177.686 177.584 0.012 0.000 1.216 483 A CA -0.369 51.674 52.037 0.011 0.000 0.956 483 A CB 0.184 19.190 19.000 0.009 0.000 1.174 483 A HN -0.028 nan 8.150 nan 0.000 0.525 484 L N 1.471 122.702 121.223 0.014 0.000 2.360 484 L HA 0.375 4.717 4.340 0.004 0.000 0.276 484 L C -2.154 174.725 176.870 0.015 0.000 1.121 484 L CA -1.817 53.033 54.840 0.017 0.000 0.845 484 L CB 0.279 42.350 42.059 0.021 0.000 1.143 484 L HN 0.121 nan 8.230 nan 0.000 0.452 485 P HA 0.075 nan 4.420 nan 0.000 0.271 485 P C 0.672 177.981 177.300 0.014 0.000 1.233 485 P CA -0.366 62.740 63.100 0.012 0.000 0.789 485 P CB 0.666 32.372 31.700 0.010 0.000 0.951 486 E N 1.089 121.294 120.200 0.009 0.000 2.085 486 E HA -0.234 4.118 4.350 0.004 0.000 0.194 486 E C 1.882 178.491 176.600 0.014 0.000 0.994 486 E CA 1.262 57.667 56.400 0.009 0.000 0.801 486 E CB -0.235 29.463 29.700 -0.003 0.000 0.743 486 E HN 0.419 nan 8.360 nan 0.000 0.453 487 R N 0.794 121.301 120.500 0.010 0.000 2.091 487 R HA -0.163 4.179 4.340 0.004 0.000 0.238 487 R C 1.893 178.217 176.300 0.039 0.000 1.136 487 R CA 1.396 57.505 56.100 0.015 0.000 0.959 487 R CB 0.143 30.449 30.300 0.010 0.000 0.856 487 R HN 0.057 nan 8.270 nan 0.000 0.437 488 E N 0.236 120.458 120.200 0.036 0.000 2.122 488 E HA -0.099 4.254 4.350 0.004 0.000 0.190 488 E C 2.115 178.745 176.600 0.050 0.000 0.977 488 E CA 0.742 57.168 56.400 0.044 0.000 0.820 488 E CB -0.117 29.603 29.700 0.033 0.000 0.770 488 E HN 0.402 nan 8.360 nan 0.000 0.462 489 R N 0.940 121.465 120.500 0.043 0.000 2.105 489 R HA -0.063 4.279 4.340 0.004 0.000 0.239 489 R C 2.318 178.658 176.300 0.066 0.000 1.135 489 R CA 1.308 57.436 56.100 0.048 0.000 0.967 489 R CB -0.347 29.976 30.300 0.037 0.000 0.861 489 R HN 0.091 nan 8.270 nan 0.000 0.442 490 A N 1.132 123.994 122.820 0.070 0.000 1.930 490 A HA -0.109 4.213 4.320 0.004 0.000 0.217 490 A C 2.134 179.806 177.584 0.147 0.000 1.175 490 A CA 1.062 53.157 52.037 0.097 0.000 0.627 490 A CB -0.386 18.648 19.000 0.058 0.000 0.815 490 A HN 0.170 nan 8.150 nan 0.000 0.443 491 I N -0.282 120.373 120.570 0.141 0.000 2.226 491 I HA -0.272 3.901 4.170 0.004 0.000 0.245 491 I C 2.329 178.513 176.117 0.111 0.000 1.100 491 I CA 1.148 62.547 61.300 0.165 0.000 1.374 491 I CB -0.269 37.807 38.000 0.127 0.000 1.057 491 I HN 0.298 nan 8.210 nan 0.000 0.413 492 L N -0.174 121.099 121.223 0.084 0.000 2.093 492 L HA -0.219 4.123 4.340 0.004 0.000 0.208 492 L C 2.525 179.435 176.870 0.067 0.000 1.085 492 L CA 0.901 55.780 54.840 0.064 0.000 0.755 492 L CB -0.519 41.572 42.059 0.055 0.000 0.904 492 L HN 0.340 nan 8.230 nan 0.000 0.435 493 L N -0.233 121.042 121.223 0.088 0.000 2.012 493 L HA -0.216 4.127 4.340 0.004 0.000 0.210 493 L C 2.460 179.386 176.870 0.094 0.000 1.073 493 L CA 1.776 56.672 54.840 0.094 0.000 0.748 493 L CB -0.150 41.989 42.059 0.133 0.000 0.891 493 L HN 0.094 nan 8.230 nan 0.000 0.431 494 V N -0.055 119.947 119.914 0.147 0.000 2.488 494 V HA -0.149 3.973 4.120 0.004 0.000 0.246 494 V C 2.833 178.949 176.094 0.038 0.000 1.046 494 V CA 1.268 63.661 62.300 0.155 0.000 1.053 494 V CB -0.712 31.314 31.823 0.339 0.000 0.679 494 V HN 0.539 nan 8.190 nan 0.000 0.458 495 A N 0.494 123.323 122.820 0.015 0.000 1.908 495 A HA -0.279 4.044 4.320 0.004 0.000 0.218 495 A C 2.376 179.920 177.584 -0.067 0.000 1.181 495 A CA 2.217 54.222 52.037 -0.054 0.000 0.627 495 A CB -0.560 18.421 19.000 -0.032 0.000 0.818 495 A HN 0.517 nan 8.150 nan 0.000 0.445 496 R N -0.733 119.754 120.500 -0.021 0.000 2.073 496 R HA -0.114 4.228 4.340 0.004 0.000 0.234 496 R C 2.133 178.407 176.300 -0.044 0.000 1.134 496 R CA 1.985 58.072 56.100 -0.021 0.000 0.952 496 R CB -0.374 29.930 30.300 0.008 0.000 0.850 496 R HN 0.537 nan 8.270 nan 0.000 0.433 497 M N 0.443 120.014 119.600 -0.049 0.000 2.108 497 M HA -0.193 4.289 4.480 0.004 0.000 0.261 497 M C 2.258 178.515 176.300 -0.070 0.000 1.066 497 M CA 1.623 56.877 55.300 -0.078 0.000 1.107 497 M CB -0.300 32.222 32.600 -0.130 0.000 1.356 497 M HN 0.210 nan 8.290 nan 0.000 0.406 498 L N -0.272 120.900 121.223 -0.084 0.000 2.012 498 L HA -0.246 4.096 4.340 0.004 0.000 0.210 498 L C 2.701 179.510 176.870 -0.101 0.000 1.073 498 L CA 1.580 56.360 54.840 -0.099 0.000 0.748 498 L CB -0.540 41.411 42.059 -0.180 0.000 0.891 498 L HN 0.293 nan 8.230 nan 0.000 0.431 499 R N -0.298 120.097 120.500 -0.174 0.000 2.081 499 R HA -0.155 4.187 4.340 0.004 0.000 0.235 499 R C 2.090 178.333 176.300 -0.096 0.000 1.131 499 R CA 1.454 57.444 56.100 -0.184 0.000 0.960 499 R CB -0.231 29.946 30.300 -0.204 0.000 0.856 499 R HN 0.477 nan 8.270 nan 0.000 0.436 500 E N -0.009 120.148 120.200 -0.072 0.000 2.140 500 E HA -0.072 4.281 4.350 0.004 0.000 0.191 500 E C 0.989 177.545 176.600 -0.074 0.000 0.973 500 E CA 0.695 57.053 56.400 -0.070 0.000 0.829 500 E CB 0.248 29.928 29.700 -0.033 0.000 0.781 500 E HN 0.281 nan 8.360 nan 0.000 0.466 501 D N -1.086 119.281 120.400 -0.054 0.000 2.346 501 D HA -0.018 4.624 4.640 0.004 0.000 0.206 501 D C 0.776 177.058 176.300 -0.031 0.000 1.001 501 D CA 0.646 54.613 54.000 -0.055 0.000 0.871 501 D CB 0.347 41.120 40.800 -0.045 0.000 0.943 501 D HN 0.174 nan 8.370 nan 0.000 0.518 502 Y N -0.438 119.783 120.300 -0.132 0.000 3.012 502 Y HA 0.105 4.657 4.550 0.004 0.000 0.236 502 Y C 1.620 177.470 175.900 -0.084 0.000 1.017 502 Y CA -0.048 57.988 58.100 -0.107 0.000 1.364 502 Y CB -0.171 38.244 38.460 -0.074 0.000 1.491 502 Y HN -0.273 nan 8.280 nan 0.000 0.435 503 L N 1.450 122.740 121.223 0.112 0.000 2.017 503 L HA -0.138 4.204 4.340 0.004 0.000 0.208 503 L C 0.734 177.558 176.870 -0.077 0.000 1.073 503 L CA 1.538 56.415 54.840 0.062 0.000 0.745 503 L CB -0.895 41.186 42.059 0.037 0.000 0.894 503 L HN 0.238 nan 8.230 nan 0.000 0.432 504 Q N 0.380 120.043 119.800 -0.229 0.000 2.337 504 Q HA 0.213 4.556 4.340 0.004 0.000 0.270 504 Q C -0.153 175.749 176.000 -0.164 0.000 1.002 504 Q CA 0.482 56.117 55.803 -0.279 0.000 0.888 504 Q CB 0.604 29.149 28.738 -0.321 0.000 1.222 504 Q HN 0.243 nan 8.270 nan 0.000 0.400 505 Q N 1.491 121.240 119.800 -0.085 0.000 2.391 505 Q HA 0.189 4.531 4.340 0.004 0.000 0.279 505 Q C -1.987 174.027 176.000 0.024 0.000 1.028 505 Q CA -0.612 55.134 55.803 -0.095 0.000 0.836 505 Q CB 1.836 30.488 28.738 -0.145 0.000 1.414 505 Q HN 0.486 nan 8.270 nan 0.000 0.397 506 D N 2.232 122.657 120.400 0.041 0.000 2.460 506 D HA 0.396 5.038 4.640 0.004 0.000 0.232 506 D C 0.276 176.646 176.300 0.116 0.000 1.079 506 D CA 0.053 54.158 54.000 0.176 0.000 0.864 506 D CB 1.454 42.439 40.800 0.310 0.000 1.048 506 D HN 0.669 nan 8.370 nan 0.000 0.523 507 A N 3.247 126.095 122.820 0.046 0.000 2.070 507 A HA -0.108 4.214 4.320 0.004 0.000 0.220 507 A C 1.331 178.757 177.584 -0.264 0.000 1.159 507 A CA 0.846 52.784 52.037 -0.165 0.000 0.656 507 A CB -0.511 18.290 19.000 -0.332 0.000 0.800 507 A HN 0.575 nan 8.150 nan 0.000 0.453 508 F N -0.502 119.480 119.950 0.054 0.000 2.727 508 F HA 0.199 4.728 4.527 0.004 0.000 0.302 508 F C 0.628 176.465 175.800 0.062 0.000 1.097 508 F CA -0.235 57.795 58.000 0.050 0.000 1.330 508 F CB 0.068 39.078 39.000 0.016 0.000 1.084 508 F HN 0.181 nan 8.300 nan 0.000 0.578 509 D N 0.336 120.870 120.400 0.223 0.000 2.193 509 D HA 0.089 4.731 4.640 0.004 0.000 0.249 509 D C 1.211 177.596 176.300 0.142 0.000 1.034 509 D CA -0.273 53.845 54.000 0.196 0.000 0.902 509 D CB 1.075 42.051 40.800 0.294 0.000 1.182 509 D HN 0.325 nan 8.370 nan 0.000 0.436 510 E N 1.602 121.876 120.200 0.122 0.000 2.208 510 E HA -0.116 4.236 4.350 0.004 0.000 0.193 510 E C 1.004 177.656 176.600 0.086 0.000 0.988 510 E CA 0.698 57.160 56.400 0.103 0.000 0.828 510 E CB 0.097 29.847 29.700 0.084 0.000 0.763 510 E HN 0.291 nan 8.360 nan 0.000 0.478 511 V N 1.201 121.172 119.914 0.095 0.000 2.492 511 V HA -0.105 4.018 4.120 0.004 0.000 0.241 511 V C 1.689 177.774 176.094 -0.016 0.000 1.041 511 V CA 1.611 63.943 62.300 0.052 0.000 1.057 511 V CB -0.126 31.749 31.823 0.087 0.000 0.711 511 V HN 0.199 nan 8.190 nan 0.000 0.468 512 D N -0.469 119.943 120.400 0.020 0.000 2.349 512 D HA -0.080 4.562 4.640 0.004 0.000 0.224 512 D C 2.034 178.255 176.300 -0.131 0.000 1.029 512 D CA 0.801 54.743 54.000 -0.096 0.000 0.879 512 D CB 0.145 40.870 40.800 -0.126 0.000 0.906 512 D HN 0.272 nan 8.370 nan 0.000 0.528 513 T N -1.131 113.366 114.554 -0.095 0.000 2.881 513 T HA -0.157 4.196 4.350 0.004 0.000 0.270 513 T C -0.115 174.300 174.700 -0.475 0.000 1.068 513 T CA 0.789 62.798 62.100 -0.152 0.000 1.131 513 T CB -0.133 68.759 68.868 0.039 0.000 0.871 513 T HN 0.203 nan 8.240 nan 0.000 0.479 514 Y N -0.236 119.616 120.300 -0.747 0.000 2.457 514 Y HA 0.503 5.055 4.550 0.004 0.000 0.343 514 Y C -1.274 174.316 175.900 -0.517 0.000 0.994 514 Y CA -1.901 55.636 58.100 -0.939 0.000 1.031 514 Y CB 1.448 38.894 38.460 -1.690 0.000 1.246 514 Y HN -0.064 nan 8.280 nan 0.000 0.449 515 C N 9.646 128.403 119.300 -0.905 0.000 2.291 515 C HA 0.596 5.058 4.460 0.004 0.000 0.322 515 C C -2.534 172.017 174.990 -0.732 0.000 1.205 515 C CA -2.402 56.239 59.018 -0.628 0.000 1.495 515 C CB -0.141 27.325 27.740 -0.458 0.000 2.127 515 C HN 0.661 nan 8.230 nan 0.000 0.452 516 P HA 0.182 nan 4.420 nan 0.000 0.269 516 P C -1.985 175.273 177.300 -0.069 0.000 1.209 516 P CA -0.806 62.175 63.100 -0.197 0.000 0.776 516 P CB 0.371 32.087 31.700 0.028 0.000 0.876 517 P HA -0.257 nan 4.420 nan 0.000 0.218 517 P C 1.393 178.844 177.300 0.250 0.000 1.154 517 P CA 1.626 64.876 63.100 0.250 0.000 0.872 517 P CB -0.089 31.631 31.700 0.033 0.000 0.790 518 E N -0.158 120.112 120.200 0.117 0.000 2.150 518 E HA -0.224 4.128 4.350 0.004 0.000 0.193 518 E C 2.046 178.696 176.600 0.083 0.000 0.985 518 E CA 1.059 57.517 56.400 0.097 0.000 0.814 518 E CB -0.182 29.545 29.700 0.045 0.000 0.752 518 E HN 0.117 nan 8.360 nan 0.000 0.466 519 K N 0.226 120.652 120.400 0.044 0.000 2.057 519 K HA -0.163 4.159 4.320 0.004 0.000 0.206 519 K C 2.272 178.894 176.600 0.037 0.000 1.050 519 K CA 1.377 57.672 56.287 0.013 0.000 0.935 519 K CB 0.072 32.542 32.500 -0.049 0.000 0.715 519 K HN 0.146 nan 8.250 nan 0.000 0.439 520 Q N 0.239 120.073 119.800 0.056 0.000 2.061 520 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 520 Q C 2.170 178.296 176.000 0.210 0.000 0.984 520 Q CA 2.134 58.004 55.803 0.111 0.000 0.846 520 Q CB -0.288 28.524 28.738 0.123 0.000 0.902 520 Q HN 0.376 nan 8.270 nan 0.000 0.421 521 V N -2.264 117.772 119.914 0.203 0.000 2.548 521 V HA -0.144 3.978 4.120 0.004 0.000 0.249 521 V C 1.921 178.078 176.094 0.104 0.000 1.055 521 V CA 1.935 64.334 62.300 0.165 0.000 1.065 521 V CB -0.983 30.980 31.823 0.234 0.000 0.681 521 V HN 0.209 nan 8.190 nan 0.000 0.462 522 T N 0.807 115.420 114.554 0.100 0.000 2.812 522 T HA 0.001 4.353 4.350 0.004 0.000 0.264 522 T C 1.928 176.669 174.700 0.068 0.000 1.042 522 T CA 2.185 64.326 62.100 0.069 0.000 1.140 522 T CB -0.332 68.569 68.868 0.054 0.000 0.870 522 T HN 0.432 nan 8.240 nan 0.000 0.445 523 M N 0.293 119.951 119.600 0.096 0.000 2.159 523 M HA -0.042 4.440 4.480 0.004 0.000 0.263 523 M C 2.424 178.788 176.300 0.106 0.000 1.063 523 M CA 1.426 56.798 55.300 0.120 0.000 1.110 523 M CB -0.453 32.246 32.600 0.166 0.000 1.374 523 M HN 0.196 nan 8.290 nan 0.000 0.411 524 M N 0.572 120.214 119.600 0.069 0.000 2.086 524 M HA -0.124 4.359 4.480 0.004 0.000 0.261 524 M C 2.036 178.277 176.300 -0.097 0.000 1.067 524 M CA 1.926 57.120 55.300 -0.178 0.000 1.116 524 M CB -0.295 32.115 32.600 -0.315 0.000 1.348 524 M HN 0.006 nan 8.290 nan 0.000 0.407 525 R N -0.974 119.509 120.500 -0.029 0.000 2.091 525 R HA -0.131 4.211 4.340 0.004 0.000 0.238 525 R C 2.088 178.402 176.300 0.024 0.000 1.136 525 R CA 1.755 57.853 56.100 -0.004 0.000 0.959 525 R CB -0.942 29.369 30.300 0.018 0.000 0.856 525 R HN 0.311 nan 8.270 nan 0.000 0.437 526 V N 1.345 121.282 119.914 0.040 0.000 2.282 526 V HA -0.271 3.851 4.120 0.004 0.000 0.249 526 V C 2.243 178.396 176.094 0.097 0.000 1.057 526 V CA 1.806 64.148 62.300 0.070 0.000 1.032 526 V CB -0.375 31.485 31.823 0.061 0.000 0.645 526 V HN 0.284 nan 8.190 nan 0.000 0.447 527 L N -1.162 120.090 121.223 0.049 0.000 2.044 527 L HA -0.112 4.230 4.340 0.004 0.000 0.205 527 L C 2.320 179.261 176.870 0.117 0.000 1.075 527 L CA 1.358 56.231 54.840 0.055 0.000 0.747 527 L CB -0.382 41.653 42.059 -0.040 0.000 0.903 527 L HN 0.266 nan 8.230 nan 0.000 0.435 528 L N -0.458 120.790 121.223 0.041 0.000 2.093 528 L HA -0.196 4.147 4.340 0.004 0.000 0.208 528 L C 2.263 179.210 176.870 0.127 0.000 1.085 528 L CA 1.105 55.986 54.840 0.069 0.000 0.755 528 L CB -0.598 41.443 42.059 -0.031 0.000 0.904 528 L HN 0.360 nan 8.230 nan 0.000 0.435 529 N N 0.477 119.226 118.700 0.082 0.000 2.166 529 N HA -0.266 4.476 4.740 0.004 0.000 0.186 529 N C 1.774 177.296 175.510 0.021 0.000 1.019 529 N CA 1.347 54.422 53.050 0.041 0.000 0.856 529 N CB -0.232 38.275 38.487 0.033 0.000 0.993 529 N HN 0.229 nan 8.380 nan 0.000 0.426 530 F N -0.174 119.776 119.950 -0.000 0.000 2.134 530 F HA -0.167 4.362 4.527 0.004 0.000 0.299 530 F C 2.171 177.962 175.800 -0.015 0.000 1.097 530 F CA 1.371 59.382 58.000 0.019 0.000 1.264 530 F CB -0.600 38.466 39.000 0.111 0.000 1.001 530 F HN 0.166 nan 8.300 nan 0.000 0.479 531 Y N 1.312 121.705 120.300 0.154 0.000 2.128 531 Y HA -0.275 4.278 4.550 0.004 0.000 0.284 531 Y C 2.207 178.047 175.900 -0.099 0.000 1.154 531 Y CA 2.192 60.327 58.100 0.059 0.000 1.149 531 Y CB -0.852 37.632 38.460 0.041 0.000 0.976 531 Y HN 0.057 nan 8.280 nan 0.000 0.505 532 D N 0.165 120.439 120.400 -0.210 0.000 2.097 532 D HA -0.161 4.482 4.640 0.004 0.000 0.195 532 D C 2.034 178.062 176.300 -0.453 0.000 0.989 532 D CA 1.310 55.119 54.000 -0.318 0.000 0.827 532 D CB -0.147 40.577 40.800 -0.126 0.000 0.966 532 D HN 0.269 nan 8.370 nan 0.000 0.456 533 K N 0.443 120.483 120.400 -0.600 0.000 2.057 533 K HA -0.055 4.267 4.320 0.004 0.000 0.207 533 K C 2.199 178.160 176.600 -1.064 0.000 1.049 533 K CA 0.799 56.462 56.287 -1.040 0.000 0.931 533 K CB -1.032 30.380 32.500 -1.813 0.000 0.714 533 K HN 0.149 nan 8.250 nan 0.000 0.440 534 T N 1.827 115.885 114.554 -0.828 0.000 2.665 534 T HA -0.135 4.217 4.350 0.004 0.000 0.268 534 T C 1.862 176.412 174.700 -0.250 0.000 1.035 534 T CA 1.478 63.387 62.100 -0.318 0.000 1.151 534 T CB -0.045 68.723 68.868 -0.167 0.000 0.862 534 T HN 0.069 nan 8.240 nan 0.000 0.438 535 M N 0.887 120.242 119.600 -0.409 0.000 2.200 535 M HA 0.072 4.554 4.480 0.004 0.000 0.265 535 M C 2.268 178.446 176.300 -0.203 0.000 1.066 535 M CA 1.045 56.155 55.300 -0.317 0.000 1.127 535 M CB -1.186 31.148 32.600 -0.443 0.000 1.379 535 M HN 0.371 nan 8.290 nan 0.000 0.420 536 E N 0.580 120.649 120.200 -0.218 0.000 2.049 536 E HA -0.198 4.154 4.350 0.004 0.000 0.198 536 E C 1.969 178.538 176.600 -0.052 0.000 1.007 536 E CA 1.715 58.032 56.400 -0.139 0.000 0.809 536 E CB 0.104 29.725 29.700 -0.132 0.000 0.749 536 E HN 0.424 nan 8.360 nan 0.000 0.450 537 A N 1.113 123.979 122.820 0.077 0.000 1.902 537 A HA -0.163 4.159 4.320 0.004 0.000 0.217 537 A C 2.109 179.747 177.584 0.089 0.000 1.181 537 A CA 1.237 53.444 52.037 0.284 0.000 0.623 537 A CB -0.491 18.792 19.000 0.471 0.000 0.818 537 A HN 0.304 nan 8.150 nan 0.000 0.443 538 I N 1.008 121.586 120.570 0.014 0.000 2.118 538 I HA -0.294 3.879 4.170 0.004 0.000 0.241 538 I C 2.251 178.345 176.117 -0.039 0.000 1.070 538 I CA 1.661 62.947 61.300 -0.024 0.000 1.327 538 I CB -1.769 36.206 38.000 -0.040 0.000 1.034 538 I HN 0.542 nan 8.210 nan 0.000 0.405 539 N N 0.790 119.456 118.700 -0.057 0.000 2.247 539 N HA -0.206 4.536 4.740 0.004 0.000 0.189 539 N C 1.246 176.711 175.510 -0.075 0.000 1.009 539 N CA 0.948 53.957 53.050 -0.068 0.000 0.872 539 N CB 0.093 38.526 38.487 -0.089 0.000 0.980 539 N HN 0.379 nan 8.380 nan 0.000 0.436 540 R N -0.985 119.468 120.500 -0.080 0.000 2.586 540 R HA 0.155 4.497 4.340 0.004 0.000 0.336 540 R C 0.772 177.042 176.300 -0.050 0.000 1.060 540 R CA 0.397 56.436 56.100 -0.101 0.000 1.079 540 R CB 0.646 30.814 30.300 -0.221 0.000 1.317 540 R HN 0.234 nan 8.270 nan 0.000 0.568 541 G N 0.504 109.278 108.800 -0.042 0.000 2.179 541 G HA2 -0.273 3.689 3.960 0.004 0.000 0.260 541 G HA3 -0.273 3.689 3.960 0.004 0.000 0.260 541 G C 0.272 175.099 174.900 -0.121 0.000 0.977 541 G CA 0.118 45.192 45.100 -0.044 0.000 0.641 541 G HN 0.175 nan 8.290 nan 0.000 0.533 542 V N 3.234 123.070 119.914 -0.130 0.000 2.572 542 V HA 0.357 4.480 4.120 0.004 0.000 0.291 542 V C -1.102 174.835 176.094 -0.262 0.000 1.039 542 V CA -0.932 61.172 62.300 -0.327 0.000 1.055 542 V CB 1.098 32.828 31.823 -0.155 0.000 0.969 542 V HN 0.235 nan 8.190 nan 0.000 0.482 543 P HA 0.091 nan 4.420 nan 0.000 0.271 543 P C 0.600 177.835 177.300 -0.109 0.000 1.216 543 P CA -0.363 62.635 63.100 -0.170 0.000 0.776 543 P CB 1.035 32.658 31.700 -0.129 0.000 0.881 544 L N 3.211 124.405 121.223 -0.048 0.000 2.131 544 L HA -0.177 4.165 4.340 0.004 0.000 0.210 544 L C 2.000 178.868 176.870 -0.003 0.000 1.092 544 L CA 2.007 56.840 54.840 -0.011 0.000 0.759 544 L CB -1.031 41.037 42.059 0.014 0.000 0.903 544 L HN 0.260 nan 8.230 nan 0.000 0.435 545 E N -0.325 119.872 120.200 -0.006 0.000 2.160 545 E HA -0.208 4.144 4.350 0.004 0.000 0.195 545 E C 2.119 178.715 176.600 -0.006 0.000 0.991 545 E CA 1.322 57.725 56.400 0.004 0.000 0.810 545 E CB -0.113 29.593 29.700 0.011 0.000 0.742 545 E HN 0.500 nan 8.360 nan 0.000 0.466 546 E N -0.124 120.057 120.200 -0.031 0.000 2.106 546 E HA -0.124 4.228 4.350 0.004 0.000 0.192 546 E C 2.168 178.707 176.600 -0.101 0.000 0.984 546 E CA 0.717 57.087 56.400 -0.050 0.000 0.806 546 E CB -0.067 29.594 29.700 -0.065 0.000 0.750 546 E HN 0.370 nan 8.360 nan 0.000 0.458 547 I N 1.176 121.685 120.570 -0.101 0.000 2.286 547 I HA -0.195 3.977 4.170 0.004 0.000 0.245 547 I C 2.503 178.647 176.117 0.046 0.000 1.104 547 I CA 0.943 62.172 61.300 -0.119 0.000 1.397 547 I CB -0.292 37.692 38.000 -0.027 0.000 1.072 547 I HN -0.031 nan 8.210 nan 0.000 0.417 548 A N 0.564 123.423 122.820 0.065 0.000 2.024 548 A HA -0.200 4.122 4.320 0.004 0.000 0.220 548 A C 2.112 179.721 177.584 0.041 0.000 1.164 548 A CA 1.625 53.709 52.037 0.078 0.000 0.643 548 A CB -0.386 18.646 19.000 0.053 0.000 0.806 548 A HN 0.397 nan 8.150 nan 0.000 0.451 549 K N -1.079 119.327 120.400 0.009 0.000 2.358 549 K HA 0.243 4.566 4.320 0.004 0.000 0.197 549 K C -0.565 176.024 176.600 -0.018 0.000 1.025 549 K CA -0.523 55.762 56.287 -0.003 0.000 1.104 549 K CB 0.163 32.659 32.500 -0.007 0.000 0.855 549 K HN 0.252 nan 8.250 nan 0.000 0.531 550 L N 2.414 123.619 121.223 -0.030 0.000 2.601 550 L HA -0.010 4.332 4.340 0.004 0.000 0.277 550 L C -1.648 175.215 176.870 -0.011 0.000 1.219 550 L CA -1.198 53.605 54.840 -0.062 0.000 0.915 550 L CB 0.530 42.520 42.059 -0.114 0.000 1.160 550 L HN -0.044 nan 8.230 nan 0.000 0.494 551 P HA -0.188 nan 4.420 nan 0.000 0.216 551 P C 1.785 179.093 177.300 0.014 0.000 1.150 551 P CA 0.902 64.000 63.100 -0.003 0.000 0.843 551 P CB 0.212 31.907 31.700 -0.008 0.000 0.787 552 V N -0.272 119.665 119.914 0.039 0.000 2.594 552 V HA -0.239 3.883 4.120 0.004 0.000 0.253 552 V C 2.426 178.543 176.094 0.039 0.000 1.069 552 V CA 1.616 63.957 62.300 0.068 0.000 1.082 552 V CB -0.775 31.126 31.823 0.130 0.000 0.680 552 V HN 0.032 nan 8.190 nan 0.000 0.469 553 R N 0.154 120.665 120.500 0.018 0.000 2.117 553 R HA -0.238 4.105 4.340 0.004 0.000 0.243 553 R C 2.164 178.397 176.300 -0.112 0.000 1.143 553 R CA 2.054 58.063 56.100 -0.151 0.000 0.968 553 R CB -0.174 30.054 30.300 -0.120 0.000 0.863 553 R HN 0.832 nan 8.270 nan 0.000 0.444 554 E N 0.245 120.419 120.200 -0.044 0.000 2.299 554 E HA -0.099 4.254 4.350 0.004 0.000 0.193 554 E C 1.208 177.805 176.600 -0.004 0.000 0.998 554 E CA 1.042 57.428 56.400 -0.024 0.000 0.851 554 E CB 0.012 29.707 29.700 -0.008 0.000 0.795 554 E HN 0.355 nan 8.360 nan 0.000 0.492 555 E N 0.641 120.841 120.200 0.001 0.000 2.152 555 E HA -0.038 4.314 4.350 0.004 0.000 0.192 555 E C 1.989 178.591 176.600 0.004 0.000 0.983 555 E CA 1.025 57.434 56.400 0.016 0.000 0.818 555 E CB -0.163 29.552 29.700 0.025 0.000 0.758 555 E HN 0.371 nan 8.360 nan 0.000 0.467 556 I N 1.185 121.739 120.570 -0.026 0.000 2.286 556 I HA -0.183 3.989 4.170 0.004 0.000 0.248 556 I C 2.497 178.580 176.117 -0.057 0.000 1.115 556 I CA 1.189 62.457 61.300 -0.052 0.000 1.392 556 I CB -0.463 37.465 38.000 -0.120 0.000 1.065 556 I HN 0.155 nan 8.210 nan 0.000 0.418 557 G N 0.440 109.210 108.800 -0.051 0.000 2.471 557 G HA2 -0.179 3.783 3.960 0.004 0.000 0.219 557 G HA3 -0.179 3.783 3.960 0.004 0.000 0.219 557 G C 1.756 176.667 174.900 0.019 0.000 1.125 557 G CA 0.255 45.340 45.100 -0.026 0.000 0.775 557 G HN 0.349 nan 8.290 nan 0.000 0.548 558 R N -0.650 119.880 120.500 0.050 0.000 2.362 558 R HA 0.312 4.654 4.340 0.004 0.000 0.227 558 R C 2.316 178.629 176.300 0.022 0.000 0.905 558 R CA -0.239 55.945 56.100 0.141 0.000 1.067 558 R CB -0.063 30.357 30.300 0.200 0.000 1.078 558 R HN 0.341 nan 8.270 nan 0.000 0.516 559 M N 1.365 120.937 119.600 -0.046 0.000 2.143 559 M HA -0.281 4.201 4.480 0.004 0.000 0.258 559 M C 2.013 178.215 176.300 -0.163 0.000 1.071 559 M CA 1.961 57.220 55.300 -0.068 0.000 1.088 559 M CB -0.538 32.026 32.600 -0.059 0.000 1.360 559 M HN 0.092 nan 8.290 nan 0.000 0.404 560 K N 0.280 120.472 120.400 -0.346 0.000 2.209 560 K HA -0.113 4.210 4.320 0.004 0.000 0.204 560 K C 1.165 177.429 176.600 -0.559 0.000 1.048 560 K CA 1.444 57.421 56.287 -0.517 0.000 0.940 560 K CB -0.465 31.610 32.500 -0.708 0.000 0.729 560 K HN 0.246 nan 8.250 nan 0.000 0.451 561 F N 1.504 121.433 119.950 -0.034 0.000 2.797 561 F HA 0.196 4.725 4.527 0.004 0.000 0.302 561 F C 0.505 176.294 175.800 -0.018 0.000 1.130 561 F CA -0.361 57.625 58.000 -0.024 0.000 1.387 561 F CB -0.192 38.800 39.000 -0.013 0.000 1.107 561 F HN 0.044 nan 8.300 nan 0.000 0.577 562 E N 1.573 121.805 120.200 0.054 0.000 2.152 562 E HA 0.120 4.472 4.350 0.004 0.000 0.285 562 E C 1.351 177.959 176.600 0.014 0.000 1.043 562 E CA -0.266 56.160 56.400 0.043 0.000 0.839 562 E CB 0.542 30.259 29.700 0.029 0.000 1.069 562 E HN 0.417 nan 8.360 nan 0.000 0.399 563 R N 2.714 123.231 120.500 0.028 0.000 2.148 563 R HA 0.010 4.352 4.340 0.004 0.000 0.223 563 R C 0.054 176.362 176.300 0.014 0.000 1.088 563 R CA 0.609 56.720 56.100 0.018 0.000 0.985 563 R CB 0.039 30.356 30.300 0.028 0.000 0.880 563 R HN 0.290 nan 8.270 nan 0.000 0.451 564 D N 1.170 121.580 120.400 0.017 0.000 2.411 564 D HA 0.086 4.728 4.640 0.004 0.000 0.225 564 D C 0.995 177.303 176.300 0.014 0.000 1.156 564 D CA -0.421 53.589 54.000 0.016 0.000 0.874 564 D CB 1.793 42.605 40.800 0.019 0.000 1.034 564 D HN -0.096 nan 8.370 nan 0.000 0.502 565 V N 3.282 123.203 119.914 0.013 0.000 2.594 565 V HA -0.215 3.907 4.120 0.004 0.000 0.253 565 V C 2.398 178.503 176.094 0.018 0.000 1.069 565 V CA 1.979 64.287 62.300 0.013 0.000 1.082 565 V CB -0.695 31.137 31.823 0.016 0.000 0.680 565 V HN 0.666 nan 8.190 nan 0.000 0.469 566 S N 0.078 115.789 115.700 0.018 0.000 2.406 566 S HA -0.169 4.303 4.470 0.004 0.000 0.228 566 S C 1.889 176.502 174.600 0.020 0.000 1.020 566 S CA 0.997 59.209 58.200 0.019 0.000 0.965 566 S CB -0.345 62.865 63.200 0.016 0.000 0.798 566 S HN 0.619 nan 8.310 nan 0.000 0.488 567 K N 0.946 121.358 120.400 0.020 0.000 2.148 567 K HA 0.147 4.469 4.320 0.004 0.000 0.204 567 K C 1.979 178.593 176.600 0.024 0.000 1.050 567 K CA 1.323 57.623 56.287 0.022 0.000 0.942 567 K CB -0.378 32.135 32.500 0.023 0.000 0.724 567 K HN 0.434 nan 8.250 nan 0.000 0.446 568 I N 0.546 121.129 120.570 0.021 0.000 2.202 568 I HA -0.241 3.932 4.170 0.004 0.000 0.242 568 I C 2.607 178.742 176.117 0.030 0.000 1.091 568 I CA 0.986 62.299 61.300 0.022 0.000 1.368 568 I CB -0.218 37.790 38.000 0.013 0.000 1.058 568 I HN 0.114 nan 8.210 nan 0.000 0.410 569 R N 1.075 121.592 120.500 0.029 0.000 2.127 569 R HA -0.187 4.155 4.340 0.004 0.000 0.238 569 R C 2.433 178.753 176.300 0.034 0.000 1.134 569 R CA 1.865 57.984 56.100 0.032 0.000 0.975 569 R CB -0.143 30.174 30.300 0.028 0.000 0.865 569 R HN 0.479 nan 8.270 nan 0.000 0.447 570 S N -0.053 115.667 115.700 0.032 0.000 2.481 570 S HA -0.033 4.439 4.470 0.004 0.000 0.231 570 S C 1.904 176.529 174.600 0.043 0.000 0.996 570 S CA 0.449 58.669 58.200 0.034 0.000 0.942 570 S CB -0.256 62.961 63.200 0.029 0.000 0.768 570 S HN 0.335 nan 8.310 nan 0.000 0.520 571 L N 0.527 121.779 121.223 0.048 0.000 2.261 571 L HA -0.066 4.277 4.340 0.004 0.000 0.216 571 L C 2.327 179.248 176.870 0.084 0.000 1.114 571 L CA 1.036 55.916 54.840 0.066 0.000 0.777 571 L CB -0.758 41.339 42.059 0.065 0.000 0.910 571 L HN 0.348 nan 8.230 nan 0.000 0.440 572 I N -0.301 120.310 120.570 0.069 0.000 2.163 572 I HA -0.268 3.904 4.170 0.004 0.000 0.240 572 I C 2.173 178.327 176.117 0.062 0.000 1.081 572 I CA 1.273 62.614 61.300 0.068 0.000 1.353 572 I CB -0.318 37.710 38.000 0.047 0.000 1.054 572 I HN 0.225 nan 8.210 nan 0.000 0.407 573 D N 0.795 121.225 120.400 0.050 0.000 2.117 573 D HA -0.205 4.438 4.640 0.004 0.000 0.197 573 D C 2.079 178.412 176.300 0.054 0.000 0.987 573 D CA 1.200 55.226 54.000 0.044 0.000 0.829 573 D CB -0.207 40.614 40.800 0.034 0.000 0.961 573 D HN 0.201 nan 8.370 nan 0.000 0.460 574 K N 0.118 120.553 120.400 0.059 0.000 2.152 574 K HA -0.111 4.212 4.320 0.004 0.000 0.206 574 K C 1.909 178.564 176.600 0.091 0.000 1.048 574 K CA 1.281 57.606 56.287 0.063 0.000 0.933 574 K CB 0.065 32.600 32.500 0.058 0.000 0.721 574 K HN -0.010 nan 8.250 nan 0.000 0.447 575 T N 0.954 115.587 114.554 0.133 0.000 2.732 575 T HA -0.064 4.288 4.350 0.004 0.000 0.261 575 T C 1.412 176.245 174.700 0.223 0.000 1.040 575 T CA 1.288 63.523 62.100 0.225 0.000 1.145 575 T CB -0.310 68.724 68.868 0.276 0.000 0.866 575 T HN 0.286 nan 8.240 nan 0.000 0.427 576 N N 1.370 120.139 118.700 0.115 0.000 2.094 576 N HA -0.122 4.620 4.740 0.004 0.000 0.191 576 N C 1.843 177.394 175.510 0.068 0.000 1.023 576 N CA 1.289 54.380 53.050 0.068 0.000 0.857 576 N CB -0.301 38.207 38.487 0.036 0.000 1.013 576 N HN 0.578 nan 8.380 nan 0.000 0.426 577 E N 0.584 120.817 120.200 0.056 0.000 2.072 577 E HA -0.090 4.262 4.350 0.004 0.000 0.190 577 E C 2.024 178.621 176.600 -0.005 0.000 0.982 577 E CA 0.757 57.174 56.400 0.028 0.000 0.803 577 E CB -0.062 29.653 29.700 0.026 0.000 0.755 577 E HN 0.457 nan 8.360 nan 0.000 0.453 578 Q N -0.175 119.620 119.800 -0.008 0.000 2.119 578 Q HA -0.132 4.210 4.340 0.004 0.000 0.201 578 Q C 1.947 177.811 176.000 -0.226 0.000 0.972 578 Q CA 1.036 56.780 55.803 -0.097 0.000 0.847 578 Q CB -0.146 28.531 28.738 -0.102 0.000 0.903 578 Q HN 0.272 nan 8.270 nan 0.000 0.433 579 F N 1.464 121.233 119.950 -0.302 0.000 2.171 579 F HA -0.187 4.342 4.527 0.004 0.000 0.300 579 F C 2.407 177.684 175.800 -0.872 0.000 1.090 579 F CA 0.974 58.604 58.000 -0.616 0.000 1.293 579 F CB 0.048 38.675 39.000 -0.623 0.000 1.013 579 F HN 0.029 nan 8.300 nan 0.000 0.486 580 E N 0.578 120.622 120.200 -0.260 0.000 2.051 580 E HA -0.205 4.147 4.350 0.004 0.000 0.192 580 E C 2.041 178.612 176.600 -0.048 0.000 0.991 580 E CA 1.363 57.715 56.400 -0.080 0.000 0.799 580 E CB -0.471 29.259 29.700 0.049 0.000 0.748 580 E HN 0.520 nan 8.360 nan 0.000 0.449 581 E N 0.078 120.234 120.200 -0.073 0.000 2.265 581 E HA -0.168 4.185 4.350 0.004 0.000 0.196 581 E C 1.860 178.440 176.600 -0.035 0.000 0.996 581 E CA 0.348 56.724 56.400 -0.040 0.000 0.832 581 E CB 0.010 29.681 29.700 -0.050 0.000 0.756 581 E HN 0.040 nan 8.360 nan 0.000 0.491 582 L N -0.510 120.635 121.223 -0.131 0.000 2.162 582 L HA 0.014 4.356 4.340 0.004 0.000 0.205 582 L C 1.727 178.705 176.870 0.181 0.000 1.086 582 L CA 1.289 56.105 54.840 -0.040 0.000 0.778 582 L CB -0.293 41.610 42.059 -0.260 0.000 0.928 582 L HN 0.124 nan 8.230 nan 0.000 0.446 583 F N -0.105 119.914 119.950 0.115 0.000 2.102 583 F HA -0.243 4.286 4.527 0.004 0.000 0.298 583 F C 2.286 178.145 175.800 0.098 0.000 1.105 583 F CA 0.740 58.805 58.000 0.108 0.000 1.239 583 F CB -0.311 38.734 39.000 0.075 0.000 0.991 583 F HN -0.003 nan 8.300 nan 0.000 0.474 584 K N 0.330 120.872 120.400 0.236 0.000 2.152 584 K HA -0.193 4.129 4.320 0.004 0.000 0.206 584 K C 1.938 178.589 176.600 0.085 0.000 1.048 584 K CA 0.963 57.328 56.287 0.129 0.000 0.933 584 K CB -0.231 32.316 32.500 0.077 0.000 0.721 584 K HN 0.090 nan 8.250 nan 0.000 0.447 585 K N -0.027 120.428 120.400 0.091 0.000 2.365 585 K HA -0.064 4.258 4.320 0.004 0.000 0.197 585 K C 0.645 177.119 176.600 -0.209 0.000 1.042 585 K CA 1.001 57.265 56.287 -0.039 0.000 0.987 585 K CB 0.313 32.797 32.500 -0.025 0.000 0.779 585 K HN 0.199 nan 8.250 nan 0.000 0.484 586 Y N -1.008 119.330 120.300 0.064 0.000 2.500 586 Y HA 0.185 4.738 4.550 0.004 0.000 0.246 586 Y C 1.204 177.134 175.900 0.051 0.000 1.146 586 Y CA 0.327 58.462 58.100 0.058 0.000 1.230 586 Y CB 1.182 39.690 38.460 0.080 0.000 1.214 586 Y HN 0.216 nan 8.280 nan 0.000 0.526 587 G N 0.944 109.833 108.800 0.148 0.000 2.180 587 G HA2 -0.315 3.647 3.960 0.004 0.000 0.263 587 G HA3 -0.315 3.647 3.960 0.004 0.000 0.263 587 G C 0.646 175.603 174.900 0.095 0.000 0.989 587 G CA 0.302 45.460 45.100 0.096 0.000 0.692 587 G HN 0.610 nan 8.290 nan 0.000 0.526 588 A N 0.000 122.913 122.820 0.156 0.000 2.254 588 A HA 0.000 4.322 4.320 0.004 0.000 0.244 588 A CA 0.000 52.072 52.037 0.059 0.000 0.836 588 A CB 0.000 19.079 19.000 0.132 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486