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 2e58_1_B DATA FIRST_RESID 2 DATA SEQUENCE KREEYLKNYL ESYLRKKEVS LTEEEFNVIL REFLRFAYNP EESGQEIADT DATA SEQUENCE ADGSKTLIHK TYGEPYHSQT AGAIRESLYK FVRPSRILEK AKERKVIRIL DATA SEQUENCE DVGFGLGYNL AVALKHLWEV NPKLRVEIIS FEKELLKEFP ILPEPYREIH DATA SEQUENCE EFLLERVPEY EGERLSLKVL LGDARKRIKE VENFKADAVF HDAFSPYKNP DATA SEQUENCE ELWTLDFLSL IKERIDEKGY WVSYSSSLSV RKSLLTLGFK VGSSREIGRK DATA SEQUENCE RKGTVASLKA PVPPXEENEV RKLVLSPFAV PXRDEKLDKE PLEILIDYLL DATA SEQUENCE KVYKI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.054 0.000 0.988 2 K CA 0.000 56.302 56.287 0.025 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 R N 1.576 122.095 120.500 0.032 0.000 2.073 3 R HA -0.134 4.208 4.340 0.004 0.000 0.234 3 R C 1.192 177.545 176.300 0.088 0.000 1.134 3 R CA 2.058 58.189 56.100 0.052 0.000 0.952 3 R CB 0.113 30.411 30.300 -0.002 0.000 0.850 3 R HN 0.616 nan 8.270 nan 0.000 0.433 4 E N 0.353 120.587 120.200 0.056 0.000 2.049 4 E HA -0.239 4.113 4.350 0.004 0.000 0.198 4 E C 1.953 178.615 176.600 0.103 0.000 1.007 4 E CA 1.947 58.383 56.400 0.061 0.000 0.809 4 E CB -0.077 29.649 29.700 0.043 0.000 0.749 4 E HN 0.534 nan 8.360 nan 0.000 0.450 5 E N -0.140 120.126 120.200 0.111 0.000 2.085 5 E HA -0.227 4.125 4.350 0.004 0.000 0.194 5 E C 1.961 178.667 176.600 0.177 0.000 0.994 5 E CA 1.134 57.611 56.400 0.129 0.000 0.801 5 E CB -0.246 29.521 29.700 0.112 0.000 0.743 5 E HN 0.301 nan 8.360 nan 0.000 0.453 6 Y N 1.355 121.705 120.300 0.083 0.000 2.163 6 Y HA -0.147 4.405 4.550 0.004 0.000 0.288 6 Y C 1.918 177.934 175.900 0.194 0.000 1.136 6 Y CA 1.292 59.461 58.100 0.115 0.000 1.147 6 Y CB -0.162 38.339 38.460 0.068 0.000 0.987 6 Y HN -0.074 nan 8.280 nan 0.000 0.509 7 L N 0.054 121.349 121.223 0.119 0.000 2.093 7 L HA -0.166 4.176 4.340 0.004 0.000 0.208 7 L C 2.458 179.490 176.870 0.270 0.000 1.085 7 L CA 1.641 56.585 54.840 0.174 0.000 0.755 7 L CB -0.532 41.575 42.059 0.081 0.000 0.904 7 L HN 0.109 nan 8.230 nan 0.000 0.435 8 K N 0.544 121.057 120.400 0.189 0.000 2.026 8 K HA -0.174 4.148 4.320 0.004 0.000 0.208 8 K C 1.957 178.663 176.600 0.177 0.000 1.048 8 K CA 1.549 57.954 56.287 0.197 0.000 0.929 8 K CB -0.025 32.574 32.500 0.164 0.000 0.713 8 K HN 0.207 nan 8.250 nan 0.000 0.439 9 N N -0.214 118.555 118.700 0.114 0.000 2.058 9 N HA -0.205 4.537 4.740 0.004 0.000 0.191 9 N C 1.726 177.262 175.510 0.043 0.000 1.037 9 N CA 1.506 54.596 53.050 0.066 0.000 0.848 9 N CB -0.681 37.828 38.487 0.037 0.000 1.021 9 N HN 0.264 nan 8.380 nan 0.000 0.422 10 Y N 1.520 121.739 120.300 -0.135 0.000 2.102 10 Y HA -0.232 4.320 4.550 0.004 0.000 0.280 10 Y C 2.402 178.305 175.900 0.005 0.000 1.178 10 Y CA 1.381 59.411 58.100 -0.118 0.000 1.146 10 Y CB -0.493 37.859 38.460 -0.179 0.000 0.968 10 Y HN 0.011 nan 8.280 nan 0.000 0.504 11 L N 0.536 121.878 121.223 0.197 0.000 2.046 11 L HA -0.207 4.135 4.340 0.004 0.000 0.208 11 L C 2.078 179.009 176.870 0.102 0.000 1.077 11 L CA 2.126 57.006 54.840 0.067 0.000 0.747 11 L CB -0.757 41.305 42.059 0.004 0.000 0.896 11 L HN 0.304 nan 8.230 nan 0.000 0.432 12 E N -0.969 119.315 120.200 0.140 0.000 2.047 12 E HA -0.164 4.188 4.350 0.004 0.000 0.191 12 E C 2.096 178.709 176.600 0.023 0.000 0.987 12 E CA 1.341 57.813 56.400 0.120 0.000 0.799 12 E CB -0.164 29.596 29.700 0.100 0.000 0.752 12 E HN 0.483 nan 8.360 nan 0.000 0.449 13 S N 0.294 115.984 115.700 -0.018 0.000 2.419 13 S HA -0.192 4.280 4.470 0.004 0.000 0.235 13 S C 1.639 176.195 174.600 -0.075 0.000 1.019 13 S CA 1.153 59.310 58.200 -0.072 0.000 0.982 13 S CB -0.245 62.875 63.200 -0.134 0.000 0.789 13 S HN 0.358 nan 8.310 nan 0.000 0.490 14 Y N 1.556 121.726 120.300 -0.217 0.000 2.301 14 Y HA 0.250 4.802 4.550 0.004 0.000 0.295 14 Y C 1.672 177.512 175.900 -0.101 0.000 1.119 14 Y CA 0.587 58.570 58.100 -0.195 0.000 1.162 14 Y CB -0.357 37.961 38.460 -0.236 0.000 1.046 14 Y HN 0.096 nan 8.280 nan 0.000 0.538 15 L N 0.311 121.436 121.223 -0.163 0.000 2.362 15 L HA -0.122 4.220 4.340 0.004 0.000 0.219 15 L C 2.613 179.380 176.870 -0.173 0.000 1.134 15 L CA 1.327 56.046 54.840 -0.202 0.000 0.807 15 L CB -0.378 41.669 42.059 -0.019 0.000 0.927 15 L HN 0.163 nan 8.230 nan 0.000 0.447 16 R N 0.515 120.937 120.500 -0.129 0.000 2.075 16 R HA -0.099 4.243 4.340 0.004 0.000 0.220 16 R C 2.318 178.543 176.300 -0.124 0.000 1.118 16 R CA 0.711 56.750 56.100 -0.102 0.000 0.986 16 R CB 0.005 30.265 30.300 -0.066 0.000 0.884 16 R HN 0.120 nan 8.270 nan 0.000 0.439 17 K N 0.661 120.976 120.400 -0.142 0.000 2.015 17 K HA -0.177 4.146 4.320 0.004 0.000 0.220 17 K C 0.315 176.824 176.600 -0.151 0.000 1.055 17 K CA 1.511 57.725 56.287 -0.122 0.000 0.951 17 K CB 0.044 32.489 32.500 -0.091 0.000 0.725 17 K HN -0.063 nan 8.250 nan 0.000 0.449 18 K N 0.159 120.396 120.400 -0.272 0.000 2.267 18 K HA 0.034 4.356 4.320 0.004 0.000 0.236 18 K C 0.966 177.445 176.600 -0.202 0.000 1.030 18 K CA -0.191 55.955 56.287 -0.236 0.000 0.930 18 K CB 0.991 33.307 32.500 -0.307 0.000 1.182 18 K HN 0.194 nan 8.250 nan 0.000 0.474 19 E N 0.663 120.776 120.200 -0.145 0.000 2.154 19 E HA -0.216 4.136 4.350 0.004 0.000 0.240 19 E C -0.233 176.314 176.600 -0.088 0.000 1.059 19 E CA 1.862 58.202 56.400 -0.100 0.000 0.954 19 E CB -0.312 29.343 29.700 -0.076 0.000 0.842 19 E HN 0.263 nan 8.360 nan 0.000 0.508 20 V N 1.055 120.916 119.914 -0.088 0.000 3.099 20 V HA -0.203 3.920 4.120 0.004 0.000 0.272 20 V C 0.293 176.363 176.094 -0.040 0.000 1.559 20 V CA 1.384 63.648 62.300 -0.060 0.000 1.518 20 V CB -0.237 31.547 31.823 -0.065 0.000 0.834 20 V HN 0.321 nan 8.190 nan 0.000 0.466 21 S N 6.069 121.754 115.700 -0.025 0.000 2.594 21 S HA 0.782 5.254 4.470 0.004 0.000 0.322 21 S C -0.746 173.851 174.600 -0.003 0.000 1.085 21 S CA -0.821 57.369 58.200 -0.017 0.000 1.116 21 S CB 0.326 63.513 63.200 -0.021 0.000 0.979 21 S HN 0.630 nan 8.310 nan 0.000 0.465 22 L N 2.426 123.654 121.223 0.009 0.000 2.303 22 L HA 0.784 5.126 4.340 0.004 0.000 0.256 22 L C 0.604 177.488 176.870 0.024 0.000 1.034 22 L CA -1.028 53.827 54.840 0.024 0.000 0.832 22 L CB 0.218 42.306 42.059 0.049 0.000 1.403 22 L HN 0.544 nan 8.230 nan 0.000 0.419 23 T N -3.560 111.012 114.554 0.030 0.000 2.754 23 T HA 0.289 4.641 4.350 0.004 0.000 0.286 23 T C 0.867 175.597 174.700 0.049 0.000 0.997 23 T CA 0.278 62.393 62.100 0.025 0.000 0.982 23 T CB 0.957 69.837 68.868 0.021 0.000 1.027 23 T HN 0.781 nan 8.240 nan 0.000 0.529 24 E N 0.326 120.545 120.200 0.031 0.000 2.072 24 E HA -0.123 4.229 4.350 0.004 0.000 0.191 24 E C 1.967 178.628 176.600 0.103 0.000 0.985 24 E CA 1.714 58.144 56.400 0.051 0.000 0.801 24 E CB -0.367 29.341 29.700 0.014 0.000 0.750 24 E HN 0.830 nan 8.360 nan 0.000 0.452 25 E N 0.453 120.689 120.200 0.060 0.000 2.038 25 E HA -0.226 4.127 4.350 0.004 0.000 0.195 25 E C 2.163 178.785 176.600 0.037 0.000 1.000 25 E CA 1.494 57.920 56.400 0.044 0.000 0.803 25 E CB -0.245 29.470 29.700 0.024 0.000 0.750 25 E HN 0.391 nan 8.360 nan 0.000 0.448 26 E N 0.309 120.532 120.200 0.038 0.000 2.070 26 E HA -0.233 4.120 4.350 0.004 0.000 0.197 26 E C 1.943 178.554 176.600 0.018 0.000 1.004 26 E CA 1.237 57.644 56.400 0.011 0.000 0.805 26 E CB -0.292 29.427 29.700 0.031 0.000 0.744 26 E HN 0.205 nan 8.360 nan 0.000 0.451 27 F N 2.214 122.134 119.950 -0.049 0.000 2.046 27 F HA -0.223 4.307 4.527 0.004 0.000 0.297 27 F C 1.763 177.538 175.800 -0.043 0.000 1.123 27 F CA 2.011 59.986 58.000 -0.042 0.000 1.199 27 F CB -0.397 38.586 39.000 -0.028 0.000 0.972 27 F HN -0.071 nan 8.300 nan 0.000 0.474 28 N N -0.171 118.620 118.700 0.151 0.000 2.132 28 N HA -0.221 4.521 4.740 0.004 0.000 0.191 28 N C 1.797 177.227 175.510 -0.132 0.000 1.015 28 N CA 1.407 54.472 53.050 0.024 0.000 0.864 28 N CB -0.244 38.301 38.487 0.097 0.000 1.006 28 N HN 0.211 nan 8.380 nan 0.000 0.430 29 V N 1.184 120.999 119.914 -0.166 0.000 2.244 29 V HA -0.189 3.934 4.120 0.004 0.000 0.244 29 V C 2.078 177.976 176.094 -0.327 0.000 1.042 29 V CA 1.403 63.539 62.300 -0.274 0.000 1.006 29 V CB -0.441 31.140 31.823 -0.402 0.000 0.641 29 V HN 0.181 nan 8.190 nan 0.000 0.446 30 I N -0.371 119.993 120.570 -0.343 0.000 2.315 30 I HA -0.235 3.937 4.170 0.004 0.000 0.251 30 I C 2.138 178.116 176.117 -0.231 0.000 1.125 30 I CA 1.438 62.572 61.300 -0.277 0.000 1.392 30 I CB -0.568 37.280 38.000 -0.253 0.000 1.065 30 I HN 0.283 nan 8.210 nan 0.000 0.424 31 L N 1.060 122.056 121.223 -0.379 0.000 2.068 31 L HA -0.130 4.212 4.340 0.004 0.000 0.204 31 L C 2.708 179.537 176.870 -0.069 0.000 1.076 31 L CA 1.664 56.332 54.840 -0.287 0.000 0.753 31 L CB -0.755 41.013 42.059 -0.485 0.000 0.910 31 L HN 0.327 nan 8.230 nan 0.000 0.439 32 R N -0.997 119.446 120.500 -0.095 0.000 2.115 32 R HA -0.086 4.256 4.340 0.004 0.000 0.230 32 R C 1.730 178.003 176.300 -0.044 0.000 1.111 32 R CA 1.406 57.470 56.100 -0.060 0.000 0.976 32 R CB -0.724 29.534 30.300 -0.070 0.000 0.870 32 R HN 0.328 nan 8.270 nan 0.000 0.445 33 E N 0.610 120.810 120.200 -0.000 0.000 2.046 33 E HA -0.153 4.200 4.350 0.004 0.000 0.190 33 E C 1.733 178.499 176.600 0.277 0.000 0.982 33 E CA 0.937 57.419 56.400 0.135 0.000 0.800 33 E CB -0.420 29.437 29.700 0.262 0.000 0.756 33 E HN 0.328 nan 8.360 nan 0.000 0.449 34 F N 1.903 121.905 119.950 0.086 0.000 2.126 34 F HA -0.142 4.387 4.527 0.004 0.000 0.299 34 F C 2.140 177.977 175.800 0.063 0.000 1.096 34 F CA 1.098 59.159 58.000 0.102 0.000 1.255 34 F CB -0.372 38.647 39.000 0.031 0.000 0.997 34 F HN -0.091 nan 8.300 nan 0.000 0.479 35 L N 0.278 121.482 121.223 -0.032 0.000 2.083 35 L HA -0.200 4.142 4.340 0.004 0.000 0.209 35 L C 2.619 179.390 176.870 -0.164 0.000 1.083 35 L CA 1.840 56.591 54.840 -0.148 0.000 0.752 35 L CB -0.715 41.310 42.059 -0.058 0.000 0.899 35 L HN 0.200 nan 8.230 nan 0.000 0.433 36 R N -0.726 119.663 120.500 -0.185 0.000 2.200 36 R HA -0.052 4.290 4.340 0.004 0.000 0.208 36 R C 1.791 177.886 176.300 -0.343 0.000 1.033 36 R CA 1.041 56.963 56.100 -0.296 0.000 1.000 36 R CB -0.254 29.792 30.300 -0.423 0.000 0.906 36 R HN 0.191 nan 8.270 nan 0.000 0.462 37 F N 1.132 121.012 119.950 -0.118 0.000 2.582 37 F HA 0.396 4.925 4.527 0.003 0.000 0.290 37 F C 1.515 177.260 175.800 -0.092 0.000 1.115 37 F CA -0.223 57.699 58.000 -0.130 0.000 1.445 37 F CB 0.212 39.105 39.000 -0.178 0.000 1.126 37 F HN 0.093 nan 8.300 nan 0.000 0.574 38 A N 0.760 123.552 122.820 -0.047 0.000 2.409 38 A HA 0.173 4.495 4.320 0.004 0.000 0.246 38 A C -0.042 177.554 177.584 0.020 0.000 1.099 38 A CA -0.431 51.505 52.037 -0.169 0.000 0.789 38 A CB -0.374 18.264 19.000 -0.603 0.000 1.053 38 A HN 0.486 nan 8.150 nan 0.000 0.503 39 Y N -0.677 119.556 120.300 -0.111 0.000 2.486 39 Y HA 0.476 5.028 4.550 0.004 0.000 0.356 39 Y C -0.082 175.732 175.900 -0.144 0.000 1.330 39 Y CA -1.504 56.531 58.100 -0.109 0.000 1.557 39 Y CB 0.653 39.020 38.460 -0.154 0.000 1.647 39 Y HN 0.515 nan 8.280 nan 0.000 0.585 40 N N 1.578 120.198 118.700 -0.134 0.000 2.699 40 N HA 0.228 4.970 4.740 0.004 0.000 0.232 40 N C -2.486 172.741 175.510 -0.471 0.000 1.027 40 N CA -1.578 51.331 53.050 -0.235 0.000 0.920 40 N CB 1.300 39.690 38.487 -0.162 0.000 1.148 40 N HN 0.421 nan 8.380 nan 0.000 0.509 41 P HA -0.128 nan 4.420 nan 0.000 0.222 41 P C 1.217 178.279 177.300 -0.397 0.000 1.147 41 P CA 1.107 63.907 63.100 -0.500 0.000 0.790 41 P CB 0.415 31.932 31.700 -0.305 0.000 0.780 42 E N -0.214 119.805 120.200 -0.301 0.000 2.474 42 E HA 0.022 4.375 4.350 0.004 0.000 0.194 42 E C 0.198 176.682 176.600 -0.194 0.000 1.041 42 E CA 0.516 56.774 56.400 -0.236 0.000 0.874 42 E CB -0.208 29.386 29.700 -0.176 0.000 0.914 42 E HN 0.304 nan 8.360 nan 0.000 0.498 43 E N 0.703 120.775 120.200 -0.213 0.000 2.222 43 E HA 0.514 4.866 4.350 0.004 0.000 0.267 43 E C -0.616 175.869 176.600 -0.192 0.000 0.963 43 E CA -0.676 55.619 56.400 -0.174 0.000 0.837 43 E CB 1.690 31.302 29.700 -0.147 0.000 1.183 43 E HN 0.202 nan 8.360 nan 0.000 0.403 44 S N -0.395 115.207 115.700 -0.162 0.000 2.587 44 S HA 0.770 5.242 4.470 0.004 0.000 0.269 44 S C -0.151 174.339 174.600 -0.183 0.000 1.154 44 S CA -0.369 57.727 58.200 -0.173 0.000 0.824 44 S CB 1.563 64.681 63.200 -0.136 0.000 1.118 44 S HN 1.022 nan 8.310 nan 0.000 0.462 45 G N 0.636 109.291 108.800 -0.241 0.000 2.707 45 G HA2 0.273 4.235 3.960 0.004 0.000 0.686 45 G HA3 0.273 4.235 3.960 0.004 0.000 0.686 45 G C -1.465 173.281 174.900 -0.257 0.000 1.315 45 G CA -0.403 44.572 45.100 -0.209 0.000 0.832 45 G HN 0.995 nan 8.290 nan 0.000 0.573 46 Q N -0.127 119.581 119.800 -0.153 0.000 2.445 46 Q HA 0.806 5.148 4.340 0.004 0.000 0.281 46 Q C -0.229 175.747 176.000 -0.040 0.000 1.101 46 Q CA -0.627 55.133 55.803 -0.072 0.000 0.833 46 Q CB 2.101 30.830 28.738 -0.014 0.000 1.416 46 Q HN 0.710 nan 8.270 nan 0.000 0.451 47 E N 0.260 120.461 120.200 0.002 0.000 2.321 47 E HA 0.377 4.730 4.350 0.004 0.000 0.278 47 E C -1.043 175.567 176.600 0.018 0.000 0.902 47 E CA -0.757 55.643 56.400 0.000 0.000 0.758 47 E CB 1.961 31.662 29.700 0.002 0.000 1.213 47 E HN 0.354 nan 8.360 nan 0.000 0.426 48 I N 2.285 122.860 120.570 0.008 0.000 2.775 48 I HA 0.138 4.310 4.170 0.004 0.000 0.290 48 I C 0.269 176.407 176.117 0.035 0.000 1.203 48 I CA 0.993 62.304 61.300 0.019 0.000 1.433 48 I CB 0.321 38.330 38.000 0.015 0.000 1.354 48 I HN 0.519 nan 8.210 nan 0.000 0.579 49 A N 5.367 128.217 122.820 0.050 0.000 2.539 49 A HA 0.625 4.947 4.320 0.004 0.000 0.296 49 A C -1.288 176.332 177.584 0.060 0.000 1.073 49 A CA -0.877 51.193 52.037 0.056 0.000 0.700 49 A CB 1.075 20.119 19.000 0.072 0.000 1.296 49 A HN 0.612 nan 8.150 nan 0.000 0.405 50 D N 2.117 122.549 120.400 0.053 0.000 2.249 50 D HA 0.403 5.045 4.640 0.004 0.000 0.246 50 D C -0.383 175.953 176.300 0.060 0.000 1.114 50 D CA 0.480 54.512 54.000 0.053 0.000 0.854 50 D CB 1.366 42.191 40.800 0.041 0.000 1.132 50 D HN 0.427 nan 8.370 nan 0.000 0.461 51 T N 0.722 115.318 114.554 0.070 0.000 2.799 51 T HA 0.337 4.689 4.350 0.004 0.000 0.286 51 T C 1.250 175.985 174.700 0.059 0.000 0.973 51 T CA -0.768 61.378 62.100 0.076 0.000 1.035 51 T CB 1.734 70.664 68.868 0.103 0.000 0.932 51 T HN 0.352 nan 8.240 nan 0.000 0.469 52 A N 2.291 125.142 122.820 0.051 0.000 2.276 52 A HA -0.029 4.293 4.320 0.004 0.000 0.205 52 A C 1.641 179.250 177.584 0.041 0.000 1.234 52 A CA 0.825 52.886 52.037 0.040 0.000 0.797 52 A CB -0.500 18.520 19.000 0.033 0.000 0.769 52 A HN 0.894 nan 8.150 nan 0.000 0.491 53 D N -3.892 116.537 120.400 0.049 0.000 2.500 53 D HA 0.305 4.948 4.640 0.004 0.000 0.217 53 D C 1.054 177.380 176.300 0.044 0.000 1.159 53 D CA 1.091 55.119 54.000 0.047 0.000 0.828 53 D CB 0.054 40.886 40.800 0.055 0.000 1.039 53 D HN 0.591 nan 8.370 nan 0.000 0.512 54 G N 1.234 110.061 108.800 0.044 0.000 2.799 54 G HA2 -0.246 3.717 3.960 0.004 0.000 0.200 54 G HA3 -0.246 3.717 3.960 0.004 0.000 0.200 54 G C 0.470 175.396 174.900 0.043 0.000 1.206 54 G CA 0.229 45.353 45.100 0.040 0.000 0.827 54 G HN 0.761 nan 8.290 nan 0.000 0.511 55 S N 1.708 117.431 115.700 0.038 0.000 2.580 55 S HA 0.610 5.082 4.470 0.004 0.000 0.261 55 S C 0.266 174.922 174.600 0.093 0.000 1.366 55 S CA 0.516 58.742 58.200 0.044 0.000 0.996 55 S CB 1.365 64.561 63.200 -0.007 0.000 0.902 55 S HN 0.589 nan 8.310 nan 0.000 0.566 56 K N -0.374 120.107 120.400 0.135 0.000 2.316 56 K HA 0.780 5.102 4.320 0.004 0.000 0.234 56 K C 0.020 176.734 176.600 0.189 0.000 1.054 56 K CA -0.610 55.759 56.287 0.136 0.000 0.879 56 K CB 1.373 33.935 32.500 0.105 0.000 1.252 56 K HN 0.873 nan 8.250 nan 0.000 0.471 57 T N -1.028 113.592 114.554 0.111 0.000 2.718 57 T HA 0.594 4.946 4.350 0.004 0.000 0.306 57 T C -1.565 173.159 174.700 0.039 0.000 1.485 57 T CA -0.705 61.421 62.100 0.044 0.000 0.997 57 T CB 0.720 69.641 68.868 0.089 0.000 1.504 57 T HN 0.299 nan 8.240 nan 0.000 0.497 58 L N 1.710 122.941 121.223 0.013 0.000 2.313 58 L HA 0.712 5.054 4.340 0.004 0.000 0.268 58 L C -0.556 176.492 176.870 0.296 0.000 1.010 58 L CA -1.271 53.605 54.840 0.059 0.000 0.814 58 L CB 1.797 43.771 42.059 -0.142 0.000 1.304 58 L HN 0.563 nan 8.230 nan 0.000 0.441 59 I N 0.604 121.313 120.570 0.232 0.000 2.378 59 I HA 0.247 4.419 4.170 0.004 0.000 0.291 59 I C -0.283 175.986 176.117 0.254 0.000 0.992 59 I CA -0.554 60.894 61.300 0.246 0.000 1.154 59 I CB 1.258 39.334 38.000 0.126 0.000 1.315 59 I HN 0.496 nan 8.210 nan 0.000 0.448 60 H N 6.905 126.087 119.070 0.187 0.000 2.723 60 H HA 0.200 4.758 4.556 0.004 0.000 0.294 60 H C 0.501 175.814 175.328 -0.026 0.000 1.079 60 H CA 0.229 56.333 56.048 0.094 0.000 1.411 60 H CB 1.151 30.840 29.762 -0.121 0.000 1.439 60 H HN 0.629 nan 8.280 nan 0.000 0.474 61 K N 2.225 122.585 120.400 -0.068 0.000 2.097 61 K HA -0.102 4.220 4.320 0.004 0.000 0.206 61 K C 1.727 178.296 176.600 -0.051 0.000 1.049 61 K CA 1.762 58.014 56.287 -0.058 0.000 0.933 61 K CB 0.308 32.742 32.500 -0.109 0.000 0.717 61 K HN 0.502 nan 8.250 nan 0.000 0.442 62 T N 0.286 114.834 114.554 -0.010 0.000 2.701 62 T HA -0.127 4.225 4.350 0.004 0.000 0.263 62 T C 1.517 176.047 174.700 -0.283 0.000 1.040 62 T CA 1.306 63.284 62.100 -0.203 0.000 1.147 62 T CB -0.310 68.403 68.868 -0.259 0.000 0.865 62 T HN 0.232 nan 8.240 nan 0.000 0.426 63 Y N 0.885 121.125 120.300 -0.099 0.000 2.546 63 Y HA 0.328 4.880 4.550 0.004 0.000 0.287 63 Y C 1.923 177.733 175.900 -0.150 0.000 1.158 63 Y CA -0.083 57.881 58.100 -0.227 0.000 1.307 63 Y CB -0.280 37.699 38.460 -0.802 0.000 1.036 63 Y HN 0.355 nan 8.280 nan 0.000 0.532 64 G N 1.128 109.940 108.800 0.019 0.000 2.283 64 G HA2 -0.285 3.677 3.960 0.004 0.000 0.280 64 G HA3 -0.285 3.677 3.960 0.004 0.000 0.280 64 G C -0.226 174.696 174.900 0.036 0.000 1.029 64 G CA 0.535 45.650 45.100 0.025 0.000 0.840 64 G HN 0.459 nan 8.290 nan 0.000 0.505 65 E N -0.771 119.437 120.200 0.013 0.000 2.408 65 E HA 0.427 4.780 4.350 0.004 0.000 0.275 65 E C -2.892 173.802 176.600 0.157 0.000 0.935 65 E CA -2.302 54.141 56.400 0.072 0.000 0.775 65 E CB 2.347 32.111 29.700 0.107 0.000 1.277 65 E HN 0.091 nan 8.360 nan 0.000 0.455 66 P HA 0.053 nan 4.420 nan 0.000 0.274 66 P C -0.262 177.214 177.300 0.293 0.000 1.246 66 P CA -0.038 63.202 63.100 0.233 0.000 0.795 66 P CB 0.436 32.217 31.700 0.135 0.000 1.006 67 Y N -1.094 119.307 120.300 0.168 0.000 2.395 67 Y HA 0.013 4.565 4.550 0.003 0.000 0.293 67 Y C 1.035 176.940 175.900 0.008 0.000 1.123 67 Y CA 1.635 59.773 58.100 0.064 0.000 1.227 67 Y CB -0.061 38.384 38.460 -0.026 0.000 1.012 67 Y HN 0.411 nan 8.280 nan 0.000 0.552 68 H N -2.651 116.407 119.070 -0.020 0.000 3.016 68 H HA 0.279 4.837 4.556 0.003 0.000 0.362 68 H C -0.633 174.668 175.328 -0.044 0.000 1.233 68 H CA -1.363 54.631 56.048 -0.090 0.000 1.124 68 H CB 1.605 31.321 29.762 -0.076 0.000 1.850 68 H HN -0.267 nan 8.280 nan 0.000 0.549 69 S N 1.275 116.925 115.700 -0.083 0.000 2.596 69 S HA -0.061 4.412 4.470 0.004 0.000 0.298 69 S C 0.989 175.616 174.600 0.046 0.000 1.255 69 S CA 0.193 58.373 58.200 -0.034 0.000 1.083 69 S CB 0.320 63.491 63.200 -0.048 0.000 0.837 69 S HN 0.655 nan 8.310 nan 0.000 0.499 70 Q N 2.737 122.564 119.800 0.045 0.000 2.049 70 Q HA -0.091 4.252 4.340 0.004 0.000 0.198 70 Q C 2.458 178.485 176.000 0.045 0.000 0.971 70 Q CA 1.819 57.656 55.803 0.057 0.000 0.833 70 Q CB -0.457 28.313 28.738 0.053 0.000 0.896 70 Q HN 1.034 nan 8.270 nan 0.000 0.434 71 T N -1.003 113.569 114.554 0.031 0.000 2.720 71 T HA -0.109 4.244 4.350 0.004 0.000 0.268 71 T C 1.924 176.638 174.700 0.025 0.000 1.037 71 T CA 1.253 63.367 62.100 0.024 0.000 1.144 71 T CB -0.224 68.653 68.868 0.016 0.000 0.864 71 T HN 0.250 nan 8.240 nan 0.000 0.444 72 A N 1.500 124.336 122.820 0.028 0.000 1.903 72 A HA 0.583 4.905 4.320 0.004 0.000 0.213 72 A C 1.507 179.124 177.584 0.054 0.000 1.185 72 A CA 0.729 52.785 52.037 0.032 0.000 0.628 72 A CB -0.783 18.236 19.000 0.032 0.000 0.830 72 A HN 1.715 nan 8.150 nan 0.000 0.446 73 G N -2.631 106.214 108.800 0.075 0.000 3.187 73 G HA2 0.381 4.343 3.960 0.004 0.000 0.682 73 G HA3 0.381 4.343 3.960 0.004 0.000 0.682 73 G C 0.522 175.510 174.900 0.147 0.000 1.266 73 G CA 0.036 45.193 45.100 0.094 0.000 0.902 73 G HN 1.206 nan 8.290 nan 0.000 0.589 74 A N 1.853 124.784 122.820 0.185 0.000 1.883 74 A HA 0.019 4.341 4.320 0.004 0.000 0.217 74 A C 2.493 180.184 177.584 0.178 0.000 1.186 74 A CA 2.221 54.439 52.037 0.301 0.000 0.624 74 A CB -0.381 18.809 19.000 0.317 0.000 0.822 74 A HN 1.131 nan 8.150 nan 0.000 0.444 75 I N -1.251 119.316 120.570 -0.005 0.000 2.252 75 I HA -0.240 3.932 4.170 0.004 0.000 0.245 75 I C 2.789 178.905 176.117 -0.001 0.000 1.102 75 I CA 1.245 62.461 61.300 -0.139 0.000 1.385 75 I CB -0.382 37.505 38.000 -0.189 0.000 1.064 75 I HN 0.270 nan 8.210 nan 0.000 0.414 76 R N 0.557 121.119 120.500 0.103 0.000 2.073 76 R HA -0.221 4.122 4.340 0.004 0.000 0.234 76 R C 2.305 178.743 176.300 0.230 0.000 1.134 76 R CA 1.842 58.072 56.100 0.216 0.000 0.952 76 R CB -0.353 30.048 30.300 0.169 0.000 0.850 76 R HN 0.439 nan 8.270 nan 0.000 0.433 77 E N 0.274 120.588 120.200 0.189 0.000 2.031 77 E HA -0.176 4.176 4.350 0.004 0.000 0.193 77 E C 1.907 178.648 176.600 0.236 0.000 0.994 77 E CA 1.614 58.123 56.400 0.182 0.000 0.800 77 E CB 0.050 29.796 29.700 0.076 0.000 0.752 77 E HN 0.127 nan 8.360 nan 0.000 0.447 78 S N 0.517 116.353 115.700 0.226 0.000 2.372 78 S HA -0.207 4.265 4.470 0.004 0.000 0.227 78 S C 1.856 176.425 174.600 -0.052 0.000 1.044 78 S CA 1.352 59.603 58.200 0.084 0.000 1.050 78 S CB -0.335 62.819 63.200 -0.077 0.000 0.901 78 S HN 0.243 nan 8.310 nan 0.000 0.447 79 L N -0.374 120.766 121.223 -0.139 0.000 2.044 79 L HA 0.059 4.402 4.340 0.004 0.000 0.205 79 L C 1.810 178.391 176.870 -0.482 0.000 1.075 79 L CA 1.682 56.296 54.840 -0.376 0.000 0.747 79 L CB -0.435 41.329 42.059 -0.491 0.000 0.903 79 L HN 0.327 nan 8.230 nan 0.000 0.435 80 Y N -1.330 118.940 120.300 -0.050 0.000 2.448 80 Y HA 0.024 4.576 4.550 0.002 0.000 0.289 80 Y C 2.082 177.931 175.900 -0.084 0.000 1.114 80 Y CA 0.406 58.470 58.100 -0.060 0.000 1.235 80 Y CB 0.106 38.543 38.460 -0.039 0.000 1.045 80 Y HN -0.019 nan 8.280 nan 0.000 0.554 81 K N -1.083 119.339 120.400 0.037 0.000 2.356 81 K HA 0.148 4.471 4.320 0.004 0.000 0.195 81 K C 0.480 176.777 176.600 -0.505 0.000 1.037 81 K CA 0.664 56.851 56.287 -0.167 0.000 1.014 81 K CB 0.085 32.513 32.500 -0.121 0.000 0.815 81 K HN 0.285 nan 8.250 nan 0.000 0.507 82 F N -0.954 118.830 119.950 -0.276 0.000 2.282 82 F HA 0.042 4.571 4.527 0.003 0.000 0.255 82 F C 2.132 177.597 175.800 -0.557 0.000 0.959 82 F CA -0.181 57.511 58.000 -0.512 0.000 1.170 82 F CB -0.712 37.798 39.000 -0.817 0.000 1.376 82 F HN -0.409 nan 8.300 nan 0.000 0.709 83 V N 1.826 121.535 119.914 -0.343 0.000 2.220 83 V HA -0.327 3.796 4.120 0.004 0.000 0.250 83 V C 2.554 178.527 176.094 -0.203 0.000 1.056 83 V CA 2.217 64.357 62.300 -0.267 0.000 1.016 83 V CB -0.701 30.956 31.823 -0.276 0.000 0.639 83 V HN 0.269 nan 8.190 nan 0.000 0.446 84 R N -0.164 120.177 120.500 -0.265 0.000 2.073 84 R HA -0.118 4.225 4.340 0.004 0.000 0.234 84 R C 0.434 176.622 176.300 -0.186 0.000 1.134 84 R CA 1.845 57.809 56.100 -0.228 0.000 0.952 84 R CB -2.330 27.801 30.300 -0.281 0.000 0.850 84 R HN 0.444 nan 8.270 nan 0.000 0.433 85 P HA -0.130 nan 4.420 nan 0.000 0.216 85 P C 1.478 178.631 177.300 -0.245 0.000 1.150 85 P CA 1.908 64.902 63.100 -0.177 0.000 0.843 85 P CB -0.117 31.489 31.700 -0.157 0.000 0.787 86 S N -0.929 114.679 115.700 -0.153 0.000 2.453 86 S HA -0.099 4.373 4.470 0.004 0.000 0.231 86 S C 1.075 175.544 174.600 -0.218 0.000 1.005 86 S CA 0.482 58.652 58.200 -0.050 0.000 0.949 86 S CB -0.869 62.462 63.200 0.218 0.000 0.774 86 S HN 0.074 nan 8.310 nan 0.000 0.510 87 R N 0.085 120.453 120.500 -0.219 0.000 3.878 87 R HA -0.162 4.180 4.340 0.004 0.000 0.330 87 R C 1.114 177.385 176.300 -0.047 0.000 1.186 87 R CA 1.009 56.998 56.100 -0.186 0.000 0.885 87 R CB -2.804 27.290 30.300 -0.344 0.000 1.377 87 R HN 0.791 nan 8.270 nan 0.000 0.523 88 I N -2.958 117.623 120.570 0.019 0.000 2.614 88 I HA -0.164 4.008 4.170 0.004 0.000 0.258 88 I C 1.956 178.090 176.117 0.028 0.000 1.189 88 I CA 1.202 62.534 61.300 0.054 0.000 1.462 88 I CB -0.289 37.766 38.000 0.093 0.000 1.092 88 I HN 0.112 nan 8.210 nan 0.000 0.442 89 L N 0.913 122.141 121.223 0.008 0.000 2.201 89 L HA -0.096 4.246 4.340 0.004 0.000 0.212 89 L C 2.598 179.477 176.870 0.014 0.000 1.105 89 L CA 1.264 56.111 54.840 0.012 0.000 0.775 89 L CB -0.645 41.416 42.059 0.003 0.000 0.913 89 L HN 0.316 nan 8.230 nan 0.000 0.440 90 E N 0.454 120.656 120.200 0.004 0.000 2.047 90 E HA -0.191 4.161 4.350 0.004 0.000 0.191 90 E C 2.134 178.749 176.600 0.025 0.000 0.987 90 E CA 1.036 57.442 56.400 0.010 0.000 0.799 90 E CB 0.092 29.791 29.700 -0.002 0.000 0.752 90 E HN 0.455 nan 8.360 nan 0.000 0.449 91 K N 0.505 120.925 120.400 0.033 0.000 2.155 91 K HA -0.006 4.316 4.320 0.004 0.000 0.203 91 K C 2.139 178.762 176.600 0.038 0.000 1.052 91 K CA 0.736 57.047 56.287 0.041 0.000 0.948 91 K CB -0.030 32.502 32.500 0.052 0.000 0.728 91 K HN 0.015 nan 8.250 nan 0.000 0.448 92 A N 2.311 125.153 122.820 0.036 0.000 1.986 92 A HA -0.258 4.064 4.320 0.004 0.000 0.220 92 A C 1.824 179.436 177.584 0.047 0.000 1.171 92 A CA 1.662 53.724 52.037 0.041 0.000 0.640 92 A CB -0.375 18.647 19.000 0.036 0.000 0.811 92 A HN 0.248 nan 8.150 nan 0.000 0.451 93 K N -0.329 120.095 120.400 0.040 0.000 2.063 93 K HA -0.205 4.117 4.320 0.004 0.000 0.208 93 K C 1.793 178.415 176.600 0.037 0.000 1.048 93 K CA 1.815 58.125 56.287 0.038 0.000 0.928 93 K CB -0.171 32.348 32.500 0.031 0.000 0.713 93 K HN 0.892 nan 8.250 nan 0.000 0.442 94 E N -0.168 120.054 120.200 0.035 0.000 2.447 94 E HA 0.080 4.432 4.350 0.004 0.000 0.204 94 E C 0.267 176.887 176.600 0.034 0.000 0.977 94 E CA -0.299 56.121 56.400 0.032 0.000 0.950 94 E CB 0.293 30.010 29.700 0.028 0.000 0.975 94 E HN -0.016 nan 8.360 nan 0.000 0.496 95 R N 1.660 122.183 120.500 0.038 0.000 2.531 95 R HA 0.191 4.533 4.340 0.004 0.000 0.273 95 R C 0.832 177.161 176.300 0.048 0.000 1.070 95 R CA -0.118 56.005 56.100 0.038 0.000 1.112 95 R CB 1.134 31.455 30.300 0.036 0.000 1.049 95 R HN 0.044 nan 8.270 nan 0.000 0.508 96 K N 0.597 121.023 120.400 0.045 0.000 2.076 96 K HA 0.032 4.355 4.320 0.004 0.000 0.204 96 K C 0.048 176.689 176.600 0.069 0.000 1.051 96 K CA 0.874 57.193 56.287 0.053 0.000 0.949 96 K CB 0.493 33.017 32.500 0.041 0.000 0.726 96 K HN 0.276 nan 8.250 nan 0.000 0.443 97 V N 1.211 121.160 119.914 0.058 0.000 2.925 97 V HA 0.397 4.519 4.120 0.004 0.000 0.311 97 V C -0.952 175.166 176.094 0.040 0.000 1.104 97 V CA -0.869 61.469 62.300 0.064 0.000 0.954 97 V CB 2.095 33.953 31.823 0.059 0.000 1.022 97 V HN 0.070 nan 8.190 nan 0.000 0.427 98 I N 3.591 124.186 120.570 0.040 0.000 2.466 98 I HA 0.548 4.720 4.170 0.004 0.000 0.289 98 I C -0.303 175.816 176.117 0.005 0.000 1.026 98 I CA -0.520 60.787 61.300 0.011 0.000 1.078 98 I CB 1.804 39.806 38.000 0.004 0.000 1.249 98 I HN 0.501 nan 8.210 nan 0.000 0.429 99 R N 7.035 127.510 120.500 -0.041 0.000 2.393 99 R HA 0.716 5.058 4.340 0.004 0.000 0.310 99 R C -1.119 175.166 176.300 -0.025 0.000 0.968 99 R CA -0.686 55.391 56.100 -0.038 0.000 0.867 99 R CB 1.981 32.060 30.300 -0.367 0.000 1.124 99 R HN 0.485 nan 8.270 nan 0.000 0.450 100 I N 3.286 123.905 120.570 0.081 0.000 2.509 100 I HA 0.307 4.479 4.170 0.004 0.000 0.293 100 I C -0.431 175.741 176.117 0.092 0.000 1.020 100 I CA -0.777 60.473 61.300 -0.084 0.000 1.088 100 I CB 2.073 39.830 38.000 -0.405 0.000 1.267 100 I HN 0.363 nan 8.210 nan 0.000 0.430 101 L N 5.259 126.526 121.223 0.073 0.000 2.283 101 L HA 0.367 4.710 4.340 0.004 0.000 0.281 101 L C -0.955 175.950 176.870 0.058 0.000 1.033 101 L CA -0.274 54.675 54.840 0.182 0.000 0.848 101 L CB 1.024 43.261 42.059 0.297 0.000 1.226 101 L HN 0.624 nan 8.230 nan 0.000 0.429 102 D N 3.084 123.507 120.400 0.038 0.000 2.359 102 D HA 0.220 4.862 4.640 0.004 0.000 0.230 102 D C -0.572 175.858 176.300 0.217 0.000 1.118 102 D CA -0.291 53.744 54.000 0.059 0.000 0.844 102 D CB 1.376 42.187 40.800 0.019 0.000 1.059 102 D HN 0.129 nan 8.370 nan 0.000 0.493 103 V N 4.210 124.199 119.914 0.124 0.000 2.339 103 V HA 0.616 4.738 4.120 0.004 0.000 0.261 103 V C 0.764 176.829 176.094 -0.048 0.000 1.058 103 V CA 0.069 62.394 62.300 0.041 0.000 0.897 103 V CB 0.483 32.094 31.823 -0.353 0.000 1.052 103 V HN 0.881 nan 8.190 nan 0.000 0.480 104 G N 4.255 113.104 108.800 0.081 0.000 2.780 104 G HA2 -0.220 3.742 3.960 0.004 0.000 0.364 104 G HA3 -0.220 3.742 3.960 0.004 0.000 0.364 104 G C -0.135 174.803 174.900 0.063 0.000 1.045 104 G CA -0.083 45.026 45.100 0.015 0.000 1.202 104 G HN 0.656 nan 8.290 nan 0.000 0.534 105 F N 2.176 122.154 119.950 0.047 0.000 2.134 105 F HA 0.219 4.749 4.527 0.004 0.000 0.299 105 F C 2.350 178.202 175.800 0.086 0.000 1.097 105 F CA 3.344 61.376 58.000 0.053 0.000 1.264 105 F CB -0.170 38.872 39.000 0.069 0.000 1.001 105 F HN 1.662 nan 8.300 nan 0.000 0.479 106 G N 0.689 109.609 108.800 0.199 0.000 2.660 106 G HA2 -0.379 3.584 3.960 0.004 0.000 0.321 106 G HA3 -0.379 3.584 3.960 0.004 0.000 0.321 106 G C 0.832 175.890 174.900 0.264 0.000 1.246 106 G CA 0.629 45.884 45.100 0.259 0.000 1.000 106 G HN 0.445 nan 8.290 nan 0.000 0.550 107 L N 2.062 123.283 121.223 -0.004 0.000 2.592 107 L HA 0.421 4.763 4.340 0.004 0.000 0.227 107 L C 2.210 178.971 176.870 -0.182 0.000 1.127 107 L CA 0.759 55.648 54.840 0.082 0.000 0.884 107 L CB -0.259 41.650 42.059 -0.251 0.000 1.065 107 L HN 1.865 nan 8.230 nan 0.000 0.457 108 G N -0.724 107.639 108.800 -0.727 0.000 2.153 108 G HA2 -0.348 3.614 3.960 0.004 0.000 0.252 108 G HA3 -0.348 3.614 3.960 0.004 0.000 0.252 108 G C 0.514 175.169 174.900 -0.408 0.000 0.994 108 G CA 0.346 44.870 45.100 -0.960 0.000 0.698 108 G HN 0.214 nan 8.290 nan 0.000 0.521 109 Y N 0.762 120.691 120.300 -0.618 0.000 2.145 109 Y HA -0.107 4.446 4.550 0.004 0.000 0.286 109 Y C 2.668 178.268 175.900 -0.500 0.000 1.145 109 Y CA 1.433 59.138 58.100 -0.659 0.000 1.148 109 Y CB -0.606 37.371 38.460 -0.804 0.000 0.981 109 Y HN 0.348 nan 8.280 nan 0.000 0.507 110 N N 0.202 118.750 118.700 -0.255 0.000 2.043 110 N HA -0.172 4.570 4.740 0.004 0.000 0.193 110 N C 2.091 177.569 175.510 -0.054 0.000 1.037 110 N CA 1.382 54.297 53.050 -0.225 0.000 0.851 110 N CB -0.837 37.458 38.487 -0.321 0.000 1.027 110 N HN 0.300 nan 8.380 nan 0.000 0.422 111 L N 0.892 122.096 121.223 -0.032 0.000 2.012 111 L HA -0.155 4.188 4.340 0.004 0.000 0.210 111 L C 2.502 179.368 176.870 -0.006 0.000 1.073 111 L CA 1.303 56.160 54.840 0.029 0.000 0.748 111 L CB -0.598 41.471 42.059 0.017 0.000 0.891 111 L HN 0.128 nan 8.230 nan 0.000 0.431 112 A N -0.311 122.464 122.820 -0.074 0.000 1.908 112 A HA -0.172 4.151 4.320 0.004 0.000 0.218 112 A C 2.290 179.882 177.584 0.012 0.000 1.181 112 A CA 2.104 54.116 52.037 -0.042 0.000 0.627 112 A CB -0.847 18.018 19.000 -0.225 0.000 0.818 112 A HN 0.238 nan 8.150 nan 0.000 0.445 113 V N -0.406 119.463 119.914 -0.076 0.000 2.453 113 V HA -0.153 3.970 4.120 0.004 0.000 0.247 113 V C 3.005 179.191 176.094 0.154 0.000 1.048 113 V CA 1.644 63.965 62.300 0.035 0.000 1.049 113 V CB -1.302 30.390 31.823 -0.219 0.000 0.672 113 V HN 0.616 nan 8.190 nan 0.000 0.457 114 A N 0.318 123.175 122.820 0.062 0.000 1.865 114 A HA -0.179 4.143 4.320 0.004 0.000 0.217 114 A C 2.238 179.805 177.584 -0.029 0.000 1.191 114 A CA 1.953 54.036 52.037 0.076 0.000 0.623 114 A CB -0.643 18.485 19.000 0.215 0.000 0.826 114 A HN 0.475 nan 8.150 nan 0.000 0.444 115 L N -0.701 120.443 121.223 -0.131 0.000 2.013 115 L HA -0.247 4.095 4.340 0.004 0.000 0.212 115 L C 2.746 179.478 176.870 -0.231 0.000 1.073 115 L CA 1.868 56.453 54.840 -0.426 0.000 0.753 115 L CB -0.583 41.253 42.059 -0.371 0.000 0.890 115 L HN 0.366 nan 8.230 nan 0.000 0.432 116 K N -0.175 120.237 120.400 0.019 0.000 2.001 116 K HA -0.224 4.098 4.320 0.004 0.000 0.214 116 K C 2.105 178.688 176.600 -0.029 0.000 1.050 116 K CA 1.824 58.134 56.287 0.039 0.000 0.934 116 K CB -0.426 32.115 32.500 0.068 0.000 0.718 116 K HN 0.474 nan 8.250 nan 0.000 0.443 117 H N 0.259 119.331 119.070 0.004 0.000 2.389 117 H HA -0.056 4.501 4.556 0.003 0.000 0.299 117 H C 2.337 177.650 175.328 -0.025 0.000 1.081 117 H CA 1.219 57.263 56.048 -0.007 0.000 1.345 117 H CB 0.060 29.820 29.762 -0.003 0.000 1.393 117 H HN 0.136 nan 8.280 nan 0.000 0.520 118 L N -0.406 120.830 121.223 0.022 0.000 1.994 118 L HA -0.210 4.132 4.340 0.004 0.000 0.208 118 L C 2.485 179.353 176.870 -0.004 0.000 1.071 118 L CA 0.967 55.763 54.840 -0.074 0.000 0.745 118 L CB -0.349 41.541 42.059 -0.281 0.000 0.892 118 L HN 0.349 nan 8.230 nan 0.000 0.431 119 W N 0.502 121.810 121.300 0.014 0.000 2.519 119 W HA -0.069 4.593 4.660 0.003 0.000 0.266 119 W C 2.444 178.940 176.519 -0.039 0.000 1.253 119 W CA 0.561 57.894 57.345 -0.020 0.000 1.274 119 W CB -0.505 28.925 29.460 -0.050 0.000 1.114 119 W HN 0.318 nan 8.180 nan 0.000 0.596 120 E N -0.183 120.098 120.200 0.136 0.000 2.107 120 E HA -0.122 4.230 4.350 0.004 0.000 0.191 120 E C 2.175 178.805 176.600 0.050 0.000 0.982 120 E CA 1.095 57.521 56.400 0.043 0.000 0.809 120 E CB -0.249 29.422 29.700 -0.049 0.000 0.756 120 E HN 0.010 nan 8.360 nan 0.000 0.459 121 V N 1.447 121.399 119.914 0.065 0.000 2.270 121 V HA -0.142 3.980 4.120 0.004 0.000 0.245 121 V C 1.028 177.165 176.094 0.072 0.000 1.043 121 V CA 1.206 63.542 62.300 0.059 0.000 1.014 121 V CB -0.237 31.621 31.823 0.058 0.000 0.645 121 V HN 0.183 nan 8.190 nan 0.000 0.447 122 N N -0.639 118.129 118.700 0.113 0.000 2.609 122 N HA 0.278 5.020 4.740 0.004 0.000 0.268 122 N C -2.432 173.199 175.510 0.203 0.000 1.106 122 N CA -1.856 51.270 53.050 0.126 0.000 0.823 122 N CB 2.027 40.583 38.487 0.115 0.000 1.263 122 N HN -0.041 nan 8.380 nan 0.000 0.533 123 P HA -0.042 nan 4.420 nan 0.000 0.225 123 P C 0.334 177.638 177.300 0.007 0.000 1.148 123 P CA 1.052 64.189 63.100 0.062 0.000 0.779 123 P CB 0.379 32.075 31.700 -0.007 0.000 0.780 124 K N -1.138 119.298 120.400 0.060 0.000 2.387 124 K HA 0.174 4.497 4.320 0.004 0.000 0.198 124 K C 0.477 177.144 176.600 0.113 0.000 1.022 124 K CA -0.516 55.796 56.287 0.041 0.000 1.128 124 K CB -0.481 32.037 32.500 0.030 0.000 0.853 124 K HN 0.183 nan 8.250 nan 0.000 0.523 125 L N 1.980 123.340 121.223 0.228 0.000 2.410 125 L HA 0.125 4.467 4.340 0.004 0.000 0.273 125 L C -0.026 177.078 176.870 0.391 0.000 1.152 125 L CA 0.066 55.074 54.840 0.279 0.000 0.855 125 L CB 0.440 42.665 42.059 0.277 0.000 1.129 125 L HN -0.003 nan 8.230 nan 0.000 0.463 126 R N 3.446 124.100 120.500 0.256 0.000 2.349 126 R HA 0.579 4.921 4.340 0.004 0.000 0.299 126 R C -1.340 175.105 176.300 0.242 0.000 1.027 126 R CA -0.665 55.597 56.100 0.270 0.000 0.958 126 R CB 1.380 31.781 30.300 0.168 0.000 1.047 126 R HN 0.521 nan 8.270 nan 0.000 0.468 127 V N 3.607 123.691 119.914 0.284 0.000 2.349 127 V HA 0.196 4.318 4.120 0.004 0.000 0.284 127 V C -0.381 175.811 176.094 0.164 0.000 1.014 127 V CA -0.688 61.699 62.300 0.145 0.000 0.826 127 V CB 1.439 33.248 31.823 -0.023 0.000 1.009 127 V HN 0.747 nan 8.190 nan 0.000 0.431 128 E N 4.535 124.827 120.200 0.153 0.000 2.167 128 E HA 0.554 4.907 4.350 0.004 0.000 0.284 128 E C -1.158 175.549 176.600 0.179 0.000 1.016 128 E CA -0.444 56.070 56.400 0.190 0.000 0.817 128 E CB 1.644 31.516 29.700 0.287 0.000 1.080 128 E HN 0.514 nan 8.360 nan 0.000 0.397 129 I N 4.343 124.963 120.570 0.084 0.000 2.418 129 I HA 0.267 4.439 4.170 0.004 0.000 0.287 129 I C -0.736 175.310 176.117 -0.119 0.000 1.008 129 I CA -0.416 60.891 61.300 0.011 0.000 1.104 129 I CB 1.323 39.328 38.000 0.008 0.000 1.264 129 I HN 0.391 nan 8.210 nan 0.000 0.438 130 I N 4.706 125.140 120.570 -0.225 0.000 2.382 130 I HA 0.417 4.589 4.170 0.004 0.000 0.286 130 I C 0.024 175.946 176.117 -0.326 0.000 1.002 130 I CA -0.074 60.986 61.300 -0.400 0.000 1.135 130 I CB 1.416 38.992 38.000 -0.706 0.000 1.288 130 I HN 0.533 nan 8.210 nan 0.000 0.448 131 S N 5.842 121.336 115.700 -0.343 0.000 2.689 131 S HA 0.833 5.305 4.470 0.004 0.000 0.306 131 S C -0.999 173.325 174.600 -0.460 0.000 1.104 131 S CA -0.274 57.807 58.200 -0.198 0.000 0.973 131 S CB 1.338 64.588 63.200 0.084 0.000 1.121 131 S HN 0.244 nan 8.310 nan 0.000 0.523 132 F N 1.138 121.123 119.950 0.058 0.000 2.577 132 F HA 0.757 5.286 4.527 0.003 0.000 0.318 132 F C -0.142 175.708 175.800 0.084 0.000 1.065 132 F CA -0.568 57.461 58.000 0.048 0.000 0.929 132 F CB 2.075 41.097 39.000 0.038 0.000 1.237 132 F HN 0.490 nan 8.300 nan 0.000 0.468 133 E N 0.973 121.326 120.200 0.255 0.000 2.597 133 E HA 0.194 4.547 4.350 0.004 0.000 0.310 133 E C -0.950 175.751 176.600 0.167 0.000 0.970 133 E CA -0.671 55.856 56.400 0.211 0.000 0.819 133 E CB 1.111 30.949 29.700 0.231 0.000 1.267 133 E HN 0.625 nan 8.360 nan 0.000 0.411 134 K N 2.816 123.315 120.400 0.164 0.000 2.358 134 K HA 0.336 4.658 4.320 0.004 0.000 0.197 134 K C 0.105 176.798 176.600 0.155 0.000 1.025 134 K CA -0.133 56.240 56.287 0.144 0.000 1.104 134 K CB 0.908 33.489 32.500 0.135 0.000 0.855 134 K HN 0.260 nan 8.250 nan 0.000 0.531 135 E N 1.299 121.612 120.200 0.188 0.000 2.646 135 E HA 0.112 4.464 4.350 0.004 0.000 0.336 135 E C -1.749 174.982 176.600 0.218 0.000 1.027 135 E CA -0.539 55.979 56.400 0.197 0.000 0.765 135 E CB 0.914 30.768 29.700 0.256 0.000 1.545 135 E HN 0.129 nan 8.360 nan 0.000 0.382 136 L N 5.514 126.836 121.223 0.165 0.000 2.334 136 L HA 0.267 4.609 4.340 0.004 0.000 0.286 136 L C -0.878 176.011 176.870 0.031 0.000 1.108 136 L CA -0.410 54.543 54.840 0.189 0.000 0.875 136 L CB 0.311 42.463 42.059 0.155 0.000 1.246 136 L HN 0.584 nan 8.230 nan 0.000 0.439 137 L N 5.351 126.508 121.223 -0.110 0.000 2.654 137 L HA -0.054 4.288 4.340 0.004 0.000 0.271 137 L C 1.591 178.020 176.870 -0.735 0.000 1.169 137 L CA 0.770 55.367 54.840 -0.404 0.000 0.947 137 L CB -0.316 41.442 42.059 -0.502 0.000 1.232 137 L HN 0.568 nan 8.230 nan 0.000 0.486 138 K N 1.725 121.913 120.400 -0.354 0.000 2.360 138 K HA -0.149 4.174 4.320 0.004 0.000 0.201 138 K C 0.348 176.774 176.600 -0.290 0.000 1.046 138 K CA 0.931 57.070 56.287 -0.246 0.000 0.945 138 K CB 0.183 32.620 32.500 -0.104 0.000 0.750 138 K HN 0.383 nan 8.250 nan 0.000 0.464 139 E N 0.629 120.599 120.200 -0.382 0.000 2.267 139 E HA 0.163 4.515 4.350 0.004 0.000 0.241 139 E C -1.340 175.090 176.600 -0.284 0.000 0.950 139 E CA -0.363 55.892 56.400 -0.241 0.000 0.776 139 E CB -0.038 29.574 29.700 -0.146 0.000 1.207 139 E HN -0.067 nan 8.360 nan 0.000 0.436 140 F N 3.917 123.855 119.950 -0.021 0.000 2.410 140 F HA 0.342 4.872 4.527 0.004 0.000 0.348 140 F C -1.446 174.357 175.800 0.004 0.000 1.106 140 F CA -2.268 55.724 58.000 -0.012 0.000 1.163 140 F CB 1.205 40.201 39.000 -0.007 0.000 1.129 140 F HN 0.317 nan 8.300 nan 0.000 0.516 141 P HA 0.101 nan 4.420 nan 0.000 0.231 141 P C -0.240 177.223 177.300 0.272 0.000 1.811 141 P CA -0.184 63.031 63.100 0.192 0.000 1.051 141 P CB -0.346 31.446 31.700 0.154 0.000 1.951 142 I N 1.538 122.212 120.570 0.173 0.000 3.248 142 I HA -0.222 3.950 4.170 0.004 0.000 0.344 142 I C 1.025 177.262 176.117 0.199 0.000 1.190 142 I CA 0.731 62.106 61.300 0.125 0.000 1.489 142 I CB -0.333 37.670 38.000 0.004 0.000 1.285 142 I HN 0.216 nan 8.210 nan 0.000 0.516 143 L N 8.361 129.786 121.223 0.336 0.000 2.499 143 L HA 0.096 4.439 4.340 0.004 0.000 0.273 143 L C -1.687 175.192 176.870 0.015 0.000 1.195 143 L CA -1.197 53.596 54.840 -0.079 0.000 0.882 143 L CB -0.155 41.651 42.059 -0.421 0.000 1.133 143 L HN 0.430 nan 8.230 nan 0.000 0.483 144 P HA -0.071 nan 4.420 nan 0.000 0.273 144 P C -1.084 176.269 177.300 0.089 0.000 1.252 144 P CA -0.117 63.008 63.100 0.042 0.000 0.809 144 P CB 0.369 32.090 31.700 0.035 0.000 1.017 145 E N 0.605 120.844 120.200 0.066 0.000 2.133 145 E HA 0.555 4.907 4.350 0.004 0.000 0.274 145 E C -2.310 174.294 176.600 0.006 0.000 0.930 145 E CA -1.142 55.283 56.400 0.041 0.000 0.770 145 E CB 1.041 30.750 29.700 0.015 0.000 1.104 145 E HN 0.282 nan 8.360 nan 0.000 0.403 146 P HA 0.014 nan 4.420 nan 0.000 0.535 146 P C -0.405 176.570 177.300 -0.542 0.000 0.767 146 P CA -0.107 62.788 63.100 -0.340 0.000 2.509 146 P CB -0.057 31.440 31.700 -0.339 0.000 1.141 147 Y N -0.380 119.890 120.300 -0.050 0.000 2.500 147 Y HA 0.432 4.984 4.550 0.003 0.000 0.246 147 Y C 2.281 178.177 175.900 -0.007 0.000 1.146 147 Y CA -0.492 57.578 58.100 -0.050 0.000 1.230 147 Y CB -0.005 38.391 38.460 -0.107 0.000 1.214 147 Y HN -0.196 nan 8.280 nan 0.000 0.526 148 R N 2.169 122.741 120.500 0.119 0.000 2.196 148 R HA -0.299 4.043 4.340 0.004 0.000 0.227 148 R C 2.005 178.374 176.300 0.114 0.000 1.108 148 R CA 3.055 59.219 56.100 0.105 0.000 0.884 148 R CB -0.354 29.980 30.300 0.057 0.000 0.839 148 R HN 0.569 nan 8.270 nan 0.000 0.431 149 E N 0.368 120.613 120.200 0.075 0.000 2.147 149 E HA -0.242 4.110 4.350 0.004 0.000 0.199 149 E C 2.052 178.742 176.600 0.151 0.000 1.005 149 E CA 1.726 58.177 56.400 0.085 0.000 0.810 149 E CB -0.465 29.258 29.700 0.038 0.000 0.736 149 E HN 0.452 nan 8.360 nan 0.000 0.460 150 I N 1.361 122.019 120.570 0.146 0.000 2.202 150 I HA -0.239 3.933 4.170 0.004 0.000 0.242 150 I C 2.622 178.925 176.117 0.310 0.000 1.091 150 I CA 1.735 63.161 61.300 0.209 0.000 1.368 150 I CB -1.803 36.297 38.000 0.166 0.000 1.058 150 I HN 0.289 nan 8.210 nan 0.000 0.410 151 H N 1.076 120.213 119.070 0.111 0.000 2.321 151 H HA -0.173 4.385 4.556 0.004 0.000 0.300 151 H C 2.203 177.560 175.328 0.048 0.000 1.087 151 H CA 1.708 57.785 56.048 0.048 0.000 1.319 151 H CB 0.377 30.125 29.762 -0.023 0.000 1.379 151 H HN 0.356 nan 8.280 nan 0.000 0.501 152 E N -0.143 120.103 120.200 0.076 0.000 2.110 152 E HA -0.181 4.171 4.350 0.004 0.000 0.193 152 E C 1.890 178.510 176.600 0.032 0.000 0.988 152 E CA 0.889 57.277 56.400 -0.019 0.000 0.804 152 E CB -0.149 29.556 29.700 0.009 0.000 0.745 152 E HN 0.413 nan 8.360 nan 0.000 0.458 153 F N 0.931 120.874 119.950 -0.010 0.000 2.161 153 F HA -0.214 4.315 4.527 0.004 0.000 0.300 153 F C 1.925 177.692 175.800 -0.056 0.000 1.089 153 F CA 1.046 59.028 58.000 -0.029 0.000 1.282 153 F CB -0.007 39.004 39.000 0.018 0.000 1.010 153 F HN 0.039 nan 8.300 nan 0.000 0.485 154 L N -0.326 120.932 121.223 0.059 0.000 2.209 154 L HA 0.036 4.378 4.340 0.004 0.000 0.207 154 L C 1.869 178.689 176.870 -0.085 0.000 1.094 154 L CA 1.438 56.281 54.840 0.003 0.000 0.790 154 L CB -0.551 41.639 42.059 0.218 0.000 0.932 154 L HN 0.174 nan 8.230 nan 0.000 0.447 155 L N -0.865 120.290 121.223 -0.113 0.000 2.179 155 L HA -0.084 4.258 4.340 0.004 0.000 0.208 155 L C 1.982 178.757 176.870 -0.157 0.000 1.096 155 L CA 0.832 55.559 54.840 -0.189 0.000 0.779 155 L CB -0.429 41.447 42.059 -0.305 0.000 0.922 155 L HN 0.250 nan 8.230 nan 0.000 0.443 156 E N 0.145 120.236 120.200 -0.182 0.000 2.516 156 E HA -0.097 4.255 4.350 0.004 0.000 0.199 156 E C 1.225 177.677 176.600 -0.247 0.000 1.069 156 E CA 0.341 56.631 56.400 -0.183 0.000 0.876 156 E CB 0.185 29.778 29.700 -0.179 0.000 0.843 156 E HN 0.381 nan 8.360 nan 0.000 0.530 157 R N -0.402 119.916 120.500 -0.303 0.000 2.549 157 R HA 0.135 4.477 4.340 0.004 0.000 0.361 157 R C -0.321 175.866 176.300 -0.188 0.000 0.969 157 R CA -0.200 55.719 56.100 -0.302 0.000 1.158 157 R CB 1.149 31.055 30.300 -0.658 0.000 1.456 157 R HN -0.090 nan 8.270 nan 0.000 0.540 158 V N 2.808 122.604 119.914 -0.196 0.000 2.752 158 V HA -0.049 4.073 4.120 0.004 0.000 0.306 158 V C -1.426 174.565 176.094 -0.173 0.000 1.099 158 V CA 0.121 62.275 62.300 -0.242 0.000 1.240 158 V CB 0.113 31.772 31.823 -0.273 0.000 0.887 158 V HN 0.348 nan 8.190 nan 0.000 0.499 159 P HA -0.160 nan 4.420 nan 0.000 0.122 159 P C -0.163 177.065 177.300 -0.121 0.000 0.565 159 P CA 1.603 64.596 63.100 -0.178 0.000 0.381 159 P CB -0.252 31.375 31.700 -0.122 0.000 0.331 160 E N -2.423 117.735 120.200 -0.071 0.000 2.381 160 E HA 0.575 4.927 4.350 0.004 0.000 0.286 160 E C -1.550 175.097 176.600 0.079 0.000 0.960 160 E CA -0.697 55.692 56.400 -0.019 0.000 0.793 160 E CB 2.133 31.811 29.700 -0.037 0.000 1.225 160 E HN -0.022 nan 8.360 nan 0.000 0.420 161 Y N 1.225 121.483 120.300 -0.070 0.000 2.565 161 Y HA 0.326 4.879 4.550 0.004 0.000 0.330 161 Y C -1.826 174.064 175.900 -0.017 0.000 1.150 161 Y CA -0.548 57.522 58.100 -0.051 0.000 1.055 161 Y CB 1.735 40.155 38.460 -0.066 0.000 1.337 161 Y HN 0.349 nan 8.280 nan 0.000 0.457 162 E N 3.522 123.297 120.200 -0.709 0.000 2.302 162 E HA 0.551 4.903 4.350 0.004 0.000 0.263 162 E C -0.875 175.306 176.600 -0.700 0.000 0.897 162 E CA -0.343 55.783 56.400 -0.457 0.000 0.809 162 E CB 1.640 31.195 29.700 -0.242 0.000 1.270 162 E HN 0.906 nan 8.360 nan 0.000 0.410 163 G N 1.197 109.760 108.800 -0.396 0.000 2.949 163 G HA2 0.311 4.274 3.960 0.004 0.000 0.285 163 G HA3 0.311 4.274 3.960 0.004 0.000 0.285 163 G C 0.713 175.619 174.900 0.010 0.000 1.395 163 G CA -0.535 44.462 45.100 -0.172 0.000 0.901 163 G HN 0.348 nan 8.290 nan 0.000 0.519 164 E N -0.427 119.795 120.200 0.036 0.000 2.077 164 E HA -0.127 4.225 4.350 0.004 0.000 0.193 164 E C 1.883 178.521 176.600 0.063 0.000 0.989 164 E CA 0.837 57.253 56.400 0.027 0.000 0.800 164 E CB 0.021 29.719 29.700 -0.003 0.000 0.746 164 E HN 0.410 nan 8.360 nan 0.000 0.452 165 R N -0.125 120.424 120.500 0.081 0.000 2.225 165 R HA 0.337 4.679 4.340 0.004 0.000 0.194 165 R C 0.723 177.272 176.300 0.416 0.000 0.957 165 R CA -0.066 56.124 56.100 0.152 0.000 1.042 165 R CB 0.513 30.682 30.300 -0.218 0.000 1.004 165 R HN 0.145 nan 8.270 nan 0.000 0.509 166 L N 0.559 122.045 121.223 0.438 0.000 2.334 166 L HA 0.308 4.651 4.340 0.004 0.000 0.276 166 L C -0.482 176.601 176.870 0.355 0.000 1.014 166 L CA -0.354 54.800 54.840 0.525 0.000 0.815 166 L CB 2.121 44.603 42.059 0.705 0.000 1.268 166 L HN -0.111 nan 8.230 nan 0.000 0.428 167 S N 4.859 120.721 115.700 0.271 0.000 2.112 167 S HA 0.396 4.868 4.470 0.004 0.000 0.151 167 S C -0.659 174.019 174.600 0.131 0.000 1.723 167 S CA -0.522 57.772 58.200 0.157 0.000 1.263 167 S CB 0.064 63.337 63.200 0.122 0.000 1.194 167 S HN 0.484 nan 8.310 nan 0.000 0.419 168 L N 3.322 124.651 121.223 0.176 0.000 2.326 168 L HA 0.576 4.918 4.340 0.004 0.000 0.278 168 L C -0.058 176.814 176.870 0.003 0.000 1.092 168 L CA -0.227 54.671 54.840 0.096 0.000 0.810 168 L CB 1.037 43.174 42.059 0.130 0.000 1.153 168 L HN 0.452 nan 8.230 nan 0.000 0.439 169 K N 3.959 124.309 120.400 -0.083 0.000 2.896 169 K HA 0.246 4.569 4.320 0.004 0.000 0.228 169 K C -1.690 174.779 176.600 -0.218 0.000 1.151 169 K CA -0.483 55.717 56.287 -0.145 0.000 1.035 169 K CB 1.135 33.532 32.500 -0.172 0.000 1.263 169 K HN 0.347 nan 8.250 nan 0.000 0.574 170 V N 5.755 125.535 119.914 -0.223 0.000 2.356 170 V HA 0.187 4.309 4.120 0.004 0.000 0.258 170 V C 0.331 176.285 176.094 -0.233 0.000 1.065 170 V CA -0.440 61.696 62.300 -0.273 0.000 0.935 170 V CB 0.274 31.841 31.823 -0.427 0.000 1.061 170 V HN 0.576 nan 8.190 nan 0.000 0.484 171 L N 6.297 127.354 121.223 -0.276 0.000 2.410 171 L HA 0.333 4.675 4.340 0.004 0.000 0.273 171 L C -0.098 176.730 176.870 -0.071 0.000 1.144 171 L CA -0.030 54.697 54.840 -0.188 0.000 0.863 171 L CB 0.329 42.232 42.059 -0.260 0.000 1.140 171 L HN 0.426 nan 8.230 nan 0.000 0.463 172 L N 3.978 125.185 121.223 -0.027 0.000 2.264 172 L HA 0.805 5.148 4.340 0.004 0.000 0.289 172 L C 0.646 177.552 176.870 0.061 0.000 1.044 172 L CA -0.183 54.672 54.840 0.024 0.000 0.807 172 L CB 1.082 43.146 42.059 0.008 0.000 1.192 172 L HN 0.889 nan 8.230 nan 0.000 0.425 173 G N 2.310 111.169 108.800 0.098 0.000 2.340 173 G HA2 -0.090 3.872 3.960 0.004 0.000 0.282 173 G HA3 -0.090 3.872 3.960 0.004 0.000 0.282 173 G C -1.868 173.109 174.900 0.128 0.000 1.312 173 G CA -0.841 44.321 45.100 0.103 0.000 0.942 173 G HN 0.455 nan 8.290 nan 0.000 0.495 174 D N 1.057 121.522 120.400 0.108 0.000 2.336 174 D HA 0.514 5.156 4.640 0.004 0.000 0.249 174 D C 1.627 177.984 176.300 0.095 0.000 1.213 174 D CA 0.642 54.690 54.000 0.080 0.000 0.870 174 D CB 1.260 42.095 40.800 0.058 0.000 1.076 174 D HN 0.850 nan 8.370 nan 0.000 0.483 175 A N 5.313 128.161 122.820 0.047 0.000 2.042 175 A HA -0.241 4.081 4.320 0.004 0.000 0.222 175 A C 2.030 179.627 177.584 0.022 0.000 1.167 175 A CA 1.301 53.314 52.037 -0.039 0.000 0.649 175 A CB -0.219 18.524 19.000 -0.428 0.000 0.809 175 A HN 0.688 nan 8.150 nan 0.000 0.457 176 R N -0.774 119.727 120.500 0.003 0.000 2.235 176 R HA -0.040 4.303 4.340 0.004 0.000 0.213 176 R C 1.844 178.226 176.300 0.136 0.000 1.059 176 R CA 1.346 57.525 56.100 0.131 0.000 0.997 176 R CB -0.089 30.237 30.300 0.043 0.000 0.884 176 R HN 0.571 nan 8.270 nan 0.000 0.462 177 K N -0.158 120.313 120.400 0.120 0.000 2.157 177 K HA 0.112 4.435 4.320 0.004 0.000 0.207 177 K C 1.790 178.481 176.600 0.153 0.000 1.030 177 K CA 0.050 56.408 56.287 0.119 0.000 0.965 177 K CB 0.115 32.674 32.500 0.099 0.000 0.877 177 K HN -0.114 nan 8.250 nan 0.000 0.460 178 R N 1.388 122.010 120.500 0.202 0.000 2.355 178 R HA -0.068 4.274 4.340 0.004 0.000 0.219 178 R C 1.985 178.495 176.300 0.350 0.000 1.107 178 R CA 0.772 57.021 56.100 0.247 0.000 1.021 178 R CB -0.731 29.734 30.300 0.274 0.000 0.852 178 R HN 0.376 nan 8.270 nan 0.000 0.475 179 I N 0.790 121.585 120.570 0.374 0.000 2.584 179 I HA -0.151 4.021 4.170 0.004 0.000 0.255 179 I C 1.364 177.592 176.117 0.186 0.000 1.145 179 I CA 0.911 62.426 61.300 0.358 0.000 1.462 179 I CB 0.136 38.228 38.000 0.153 0.000 1.102 179 I HN -0.080 nan 8.210 nan 0.000 0.433 180 K N 1.331 121.811 120.400 0.134 0.000 2.209 180 K HA -0.195 4.127 4.320 0.004 0.000 0.204 180 K C 1.202 177.849 176.600 0.078 0.000 1.048 180 K CA 1.351 57.692 56.287 0.090 0.000 0.940 180 K CB -0.616 31.930 32.500 0.077 0.000 0.729 180 K HN 0.639 nan 8.250 nan 0.000 0.451 181 E N 1.023 121.272 120.200 0.082 0.000 2.296 181 E HA 0.094 4.446 4.350 0.004 0.000 0.196 181 E C -0.684 175.937 176.600 0.035 0.000 1.143 181 E CA -0.119 56.312 56.400 0.051 0.000 1.145 181 E CB 0.075 29.800 29.700 0.041 0.000 1.215 181 E HN -0.208 nan 8.360 nan 0.000 0.447 182 V N 1.942 121.890 119.914 0.056 0.000 2.349 182 V HA 0.278 4.401 4.120 0.004 0.000 0.284 182 V C -0.464 175.675 176.094 0.075 0.000 1.014 182 V CA -0.607 61.716 62.300 0.038 0.000 0.826 182 V CB 1.164 33.027 31.823 0.068 0.000 1.009 182 V HN 0.275 nan 8.190 nan 0.000 0.431 183 E N 3.273 123.514 120.200 0.068 0.000 2.336 183 E HA 0.520 4.872 4.350 0.004 0.000 0.267 183 E C -0.109 176.567 176.600 0.127 0.000 0.906 183 E CA -0.910 55.544 56.400 0.090 0.000 0.781 183 E CB 1.385 31.120 29.700 0.059 0.000 1.261 183 E HN 0.570 nan 8.360 nan 0.000 0.436 184 N N 0.321 119.092 118.700 0.118 0.000 2.708 184 N HA -0.234 4.508 4.740 0.004 0.000 0.251 184 N C -0.978 174.637 175.510 0.176 0.000 1.123 184 N CA 0.970 54.088 53.050 0.113 0.000 0.739 184 N CB -0.987 37.552 38.487 0.086 0.000 1.113 184 N HN 0.338 nan 8.380 nan 0.000 0.561 185 F N 1.438 121.399 119.950 0.018 0.000 2.426 185 F HA 0.393 4.922 4.527 0.004 0.000 0.348 185 F C -0.013 175.802 175.800 0.025 0.000 1.124 185 F CA -0.622 57.390 58.000 0.020 0.000 1.008 185 F CB 0.954 39.968 39.000 0.022 0.000 1.139 185 F HN -0.284 nan 8.300 nan 0.000 0.452 186 K N 5.932 126.067 120.400 -0.441 0.000 2.579 186 K HA 0.461 4.783 4.320 0.004 0.000 0.225 186 K C -0.522 175.801 176.600 -0.462 0.000 0.992 186 K CA -0.472 55.637 56.287 -0.296 0.000 1.018 186 K CB 1.448 33.854 32.500 -0.157 0.000 1.249 186 K HN 0.693 nan 8.250 nan 0.000 0.489 187 A N 1.954 124.520 122.820 -0.423 0.000 2.483 187 A HA 0.042 4.364 4.320 0.004 0.000 0.238 187 A C 0.702 178.221 177.584 -0.108 0.000 1.070 187 A CA 0.273 52.134 52.037 -0.294 0.000 0.770 187 A CB 0.215 19.208 19.000 -0.011 0.000 1.008 187 A HN 0.585 nan 8.150 nan 0.000 0.497 188 D N 0.383 120.740 120.400 -0.072 0.000 2.305 188 D HA 0.288 4.930 4.640 0.004 0.000 0.206 188 D C 0.505 176.880 176.300 0.125 0.000 0.974 188 D CA 1.547 55.564 54.000 0.027 0.000 0.871 188 D CB 0.302 41.117 40.800 0.025 0.000 0.947 188 D HN 0.689 nan 8.370 nan 0.000 0.516 189 A N 0.363 123.238 122.820 0.093 0.000 2.547 189 A HA 0.519 4.841 4.320 0.004 0.000 0.297 189 A C -1.205 176.438 177.584 0.099 0.000 1.056 189 A CA -0.547 51.598 52.037 0.180 0.000 0.688 189 A CB 1.975 21.131 19.000 0.260 0.000 1.282 189 A HN -0.101 nan 8.150 nan 0.000 0.400 190 V N 2.735 122.772 119.914 0.205 0.000 2.349 190 V HA 0.315 4.437 4.120 0.004 0.000 0.284 190 V C -0.724 175.510 176.094 0.233 0.000 1.014 190 V CA -0.106 62.274 62.300 0.133 0.000 0.826 190 V CB 0.593 32.497 31.823 0.134 0.000 1.009 190 V HN 0.751 nan 8.190 nan 0.000 0.431 191 F N 3.691 123.660 119.950 0.031 0.000 2.509 191 F HA 0.242 4.772 4.527 0.004 0.000 0.350 191 F C 0.846 176.670 175.800 0.041 0.000 1.220 191 F CA -0.466 57.626 58.000 0.154 0.000 1.151 191 F CB 0.143 39.177 39.000 0.056 0.000 1.379 191 F HN 0.611 nan 8.300 nan 0.000 0.610 192 H N 2.801 121.833 119.070 -0.064 0.000 3.118 192 H HA 0.044 4.602 4.556 0.003 0.000 0.266 192 H C -0.450 174.922 175.328 0.073 0.000 1.465 192 H CA -0.079 55.826 56.048 -0.238 0.000 1.460 192 H CB -0.033 29.264 29.762 -0.777 0.000 1.661 192 H HN 0.335 nan 8.280 nan 0.000 0.516 193 D N 3.841 124.297 120.400 0.093 0.000 2.736 193 D HA 0.283 4.926 4.640 0.004 0.000 0.293 193 D C -0.350 175.953 176.300 0.005 0.000 1.241 193 D CA -0.264 53.870 54.000 0.222 0.000 0.965 193 D CB -0.276 40.489 40.800 -0.060 0.000 0.992 193 D HN 0.634 nan 8.370 nan 0.000 0.510 194 A N 1.129 123.995 122.820 0.076 0.000 2.274 194 A HA 0.660 4.982 4.320 0.004 0.000 0.297 194 A C -0.055 177.621 177.584 0.153 0.000 1.191 194 A CA -0.519 51.487 52.037 -0.051 0.000 0.889 194 A CB 0.368 19.262 19.000 -0.176 0.000 1.294 194 A HN 0.333 nan 8.150 nan 0.000 0.506 195 F N -0.011 119.989 119.950 0.082 0.000 2.378 195 F HA 0.359 4.888 4.527 0.004 0.000 0.319 195 F C 1.582 177.514 175.800 0.221 0.000 1.155 195 F CA 0.491 58.495 58.000 0.006 0.000 1.157 195 F CB 0.989 39.740 39.000 -0.415 0.000 1.252 195 F HN 0.545 nan 8.300 nan 0.000 0.550 196 S N 2.450 118.359 115.700 0.349 0.000 2.711 196 S HA -0.101 4.371 4.470 0.004 0.000 0.320 196 S C -1.562 172.938 174.600 -0.168 0.000 1.240 196 S CA -0.895 57.342 58.200 0.062 0.000 1.034 196 S CB 0.426 63.685 63.200 0.099 0.000 0.741 196 S HN 0.353 nan 8.310 nan 0.000 0.496 197 P HA -0.125 nan 4.420 nan 0.000 0.216 197 P C 0.625 177.701 177.300 -0.375 0.000 1.150 197 P CA 1.696 64.278 63.100 -0.864 0.000 0.843 197 P CB -0.068 30.884 31.700 -1.248 0.000 0.787 198 Y N -0.695 119.496 120.300 -0.182 0.000 2.314 198 Y HA -0.089 4.464 4.550 0.004 0.000 0.293 198 Y C 2.159 178.052 175.900 -0.012 0.000 1.129 198 Y CA 0.407 58.451 58.100 -0.094 0.000 1.201 198 Y CB -0.340 38.114 38.460 -0.010 0.000 0.999 198 Y HN -0.136 nan 8.280 nan 0.000 0.541 199 K N -0.062 120.450 120.400 0.187 0.000 2.314 199 K HA 0.006 4.328 4.320 0.004 0.000 0.198 199 K C 0.123 176.894 176.600 0.286 0.000 1.045 199 K CA 0.563 56.984 56.287 0.223 0.000 0.988 199 K CB -0.070 32.608 32.500 0.297 0.000 0.783 199 K HN 0.304 nan 8.250 nan 0.000 0.484 200 N N 0.632 119.471 118.700 0.232 0.000 2.687 200 N HA 0.114 4.856 4.740 0.004 0.000 0.275 200 N C -2.380 173.303 175.510 0.288 0.000 1.789 200 N CA -1.235 51.974 53.050 0.266 0.000 0.806 200 N CB 0.972 39.582 38.487 0.204 0.000 1.256 200 N HN -0.236 nan 8.380 nan 0.000 0.500 201 P HA -0.189 nan 4.420 nan 0.000 0.216 201 P C 0.639 178.007 177.300 0.113 0.000 1.153 201 P CA 1.478 64.662 63.100 0.140 0.000 0.858 201 P CB 0.219 31.944 31.700 0.042 0.000 0.789 202 E N -0.224 119.987 120.200 0.018 0.000 2.267 202 E HA -0.137 4.215 4.350 0.004 0.000 0.197 202 E C 1.553 177.976 176.600 -0.295 0.000 0.998 202 E CA 0.908 57.255 56.400 -0.088 0.000 0.830 202 E CB -1.277 28.360 29.700 -0.105 0.000 0.751 202 E HN 0.304 nan 8.360 nan 0.000 0.491 203 L N -1.320 119.663 121.223 -0.400 0.000 2.628 203 L HA 0.200 4.543 4.340 0.004 0.000 0.229 203 L C 0.477 177.074 176.870 -0.454 0.000 1.137 203 L CA -0.032 54.307 54.840 -0.835 0.000 0.909 203 L CB -0.032 41.486 42.059 -0.901 0.000 1.137 203 L HN 0.210 nan 8.230 nan 0.000 0.470 204 W N -0.953 120.383 121.300 0.060 0.000 2.518 204 W HA 0.129 4.790 4.660 0.003 0.000 0.352 204 W C 1.299 177.818 176.519 -0.001 0.000 0.952 204 W CA -0.380 56.996 57.345 0.052 0.000 1.624 204 W CB 0.142 29.562 29.460 -0.066 0.000 1.135 204 W HN -0.097 nan 8.180 nan 0.000 0.540 205 T N -0.989 113.687 114.554 0.202 0.000 2.856 205 T HA 0.051 4.403 4.350 0.004 0.000 0.306 205 T C 1.089 175.859 174.700 0.117 0.000 1.062 205 T CA -0.485 61.696 62.100 0.135 0.000 1.083 205 T CB 1.600 70.543 68.868 0.124 0.000 0.984 205 T HN 0.154 nan 8.240 nan 0.000 0.542 206 L N 0.534 121.798 121.223 0.068 0.000 2.127 206 L HA -0.127 4.215 4.340 0.004 0.000 0.211 206 L C 2.067 178.962 176.870 0.042 0.000 1.089 206 L CA 1.831 56.690 54.840 0.032 0.000 0.757 206 L CB -0.429 41.647 42.059 0.029 0.000 0.899 206 L HN 0.746 nan 8.230 nan 0.000 0.434 207 D N -0.601 119.843 120.400 0.074 0.000 2.123 207 D HA -0.223 4.420 4.640 0.004 0.000 0.200 207 D C 1.888 178.243 176.300 0.093 0.000 0.976 207 D CA 1.323 55.369 54.000 0.077 0.000 0.831 207 D CB -0.156 40.698 40.800 0.090 0.000 0.974 207 D HN 0.385 nan 8.370 nan 0.000 0.469 208 F N 1.603 121.551 119.950 -0.003 0.000 2.206 208 F HA -0.086 4.443 4.527 0.003 0.000 0.298 208 F C 1.969 177.767 175.800 -0.003 0.000 1.090 208 F CA 0.504 58.493 58.000 -0.018 0.000 1.323 208 F CB -0.016 38.958 39.000 -0.043 0.000 1.028 208 F HN -0.190 nan 8.300 nan 0.000 0.492 209 L N -0.336 120.874 121.223 -0.022 0.000 2.141 209 L HA -0.129 4.214 4.340 0.004 0.000 0.209 209 L C 2.718 179.522 176.870 -0.110 0.000 1.094 209 L CA 1.735 56.496 54.840 -0.130 0.000 0.763 209 L CB -1.758 40.203 42.059 -0.165 0.000 0.908 209 L HN 0.279 nan 8.230 nan 0.000 0.437 210 S N -0.860 114.806 115.700 -0.058 0.000 2.402 210 S HA -0.097 4.375 4.470 0.004 0.000 0.229 210 S C 2.006 176.580 174.600 -0.044 0.000 1.021 210 S CA 0.824 59.014 58.200 -0.017 0.000 0.974 210 S CB 0.029 63.229 63.200 0.001 0.000 0.800 210 S HN 0.414 nan 8.310 nan 0.000 0.484 211 L N 0.904 122.051 121.223 -0.127 0.000 2.240 211 L HA 0.021 4.363 4.340 0.004 0.000 0.211 211 L C 2.174 178.959 176.870 -0.142 0.000 1.106 211 L CA 0.365 55.122 54.840 -0.138 0.000 0.793 211 L CB -0.357 41.581 42.059 -0.203 0.000 0.927 211 L HN 0.330 nan 8.230 nan 0.000 0.446 212 I N 0.365 120.811 120.570 -0.207 0.000 2.202 212 I HA -0.278 3.895 4.170 0.004 0.000 0.242 212 I C 2.549 178.729 176.117 0.106 0.000 1.091 212 I CA 1.409 62.673 61.300 -0.059 0.000 1.368 212 I CB -0.973 37.034 38.000 0.011 0.000 1.058 212 I HN 0.324 nan 8.210 nan 0.000 0.410 213 K N 1.457 121.943 120.400 0.143 0.000 2.044 213 K HA -0.234 4.088 4.320 0.004 0.000 0.210 213 K C 1.885 178.527 176.600 0.069 0.000 1.049 213 K CA 1.889 58.298 56.287 0.203 0.000 0.927 213 K CB -0.043 32.559 32.500 0.171 0.000 0.713 213 K HN 0.355 nan 8.250 nan 0.000 0.443 214 E N -0.229 119.993 120.200 0.037 0.000 2.209 214 E HA -0.173 4.179 4.350 0.004 0.000 0.196 214 E C 1.457 178.086 176.600 0.047 0.000 0.993 214 E CA 0.938 57.351 56.400 0.022 0.000 0.819 214 E CB 0.053 29.764 29.700 0.017 0.000 0.745 214 E HN 0.202 nan 8.360 nan 0.000 0.477 215 R N 0.145 120.694 120.500 0.082 0.000 2.515 215 R HA 0.321 4.663 4.340 0.004 0.000 0.294 215 R C -0.195 176.174 176.300 0.115 0.000 1.021 215 R CA -0.145 56.033 56.100 0.130 0.000 1.081 215 R CB 0.444 30.867 30.300 0.206 0.000 1.263 215 R HN 0.069 nan 8.270 nan 0.000 0.557 216 I N -0.303 120.319 120.570 0.086 0.000 2.569 216 I HA 0.228 4.400 4.170 0.004 0.000 0.296 216 I C -0.865 175.253 176.117 0.003 0.000 1.028 216 I CA -1.058 60.288 61.300 0.076 0.000 1.082 216 I CB 1.826 39.942 38.000 0.194 0.000 1.264 216 I HN -0.024 nan 8.210 nan 0.000 0.429 217 D N 4.034 124.417 120.400 -0.028 0.000 2.382 217 D HA 0.006 4.648 4.640 0.004 0.000 0.245 217 D C 1.231 177.492 176.300 -0.064 0.000 1.120 217 D CA 0.121 54.088 54.000 -0.055 0.000 0.890 217 D CB 1.058 41.821 40.800 -0.061 0.000 1.201 217 D HN 0.638 nan 8.370 nan 0.000 0.433 218 E N 2.284 122.433 120.200 -0.086 0.000 2.130 218 E HA -0.262 4.090 4.350 0.004 0.000 0.196 218 E C 0.860 177.382 176.600 -0.129 0.000 0.998 218 E CA 0.952 57.281 56.400 -0.118 0.000 0.806 218 E CB -0.086 29.552 29.700 -0.103 0.000 0.738 218 E HN 0.272 nan 8.360 nan 0.000 0.459 219 K N 1.226 121.566 120.400 -0.099 0.000 2.417 219 K HA 0.189 4.511 4.320 0.004 0.000 0.196 219 K C 0.715 177.232 176.600 -0.137 0.000 1.023 219 K CA 0.521 56.742 56.287 -0.110 0.000 1.122 219 K CB 0.616 33.096 32.500 -0.034 0.000 0.850 219 K HN 0.218 nan 8.250 nan 0.000 0.521 220 G N -0.077 108.660 108.800 -0.106 0.000 2.621 220 G HA2 0.270 4.232 3.960 0.004 0.000 0.271 220 G HA3 0.270 4.232 3.960 0.004 0.000 0.271 220 G C -1.108 173.706 174.900 -0.143 0.000 1.236 220 G CA -0.309 44.782 45.100 -0.015 0.000 0.958 220 G HN 0.091 nan 8.290 nan 0.000 0.512 221 Y N -1.363 119.038 120.300 0.170 0.000 2.326 221 Y HA 0.332 4.885 4.550 0.005 0.000 0.329 221 Y C -0.638 175.424 175.900 0.271 0.000 0.973 221 Y CA -0.766 57.462 58.100 0.213 0.000 1.162 221 Y CB 1.776 40.327 38.460 0.153 0.000 1.147 221 Y HN 0.679 nan 8.280 nan 0.000 0.456 222 W N 5.348 126.780 121.300 0.220 0.000 2.316 222 W HA 0.666 5.328 4.660 0.003 0.000 0.311 222 W C -1.513 175.080 176.519 0.124 0.000 1.217 222 W CA -0.447 56.982 57.345 0.139 0.000 1.199 222 W CB 0.813 30.239 29.460 -0.057 0.000 1.202 222 W HN 0.271 nan 8.180 nan 0.000 0.528 223 V N 5.815 125.525 119.914 -0.339 0.000 2.808 223 V HA 0.631 4.753 4.120 0.004 0.000 0.308 223 V C -0.790 174.800 176.094 -0.840 0.000 1.099 223 V CA -0.655 61.413 62.300 -0.387 0.000 0.920 223 V CB 2.006 33.707 31.823 -0.203 0.000 1.014 223 V HN 0.530 nan 8.190 nan 0.000 0.425 224 S N 2.071 117.296 115.700 -0.790 0.000 2.565 224 S HA 0.467 4.939 4.470 0.004 0.000 0.269 224 S C 0.055 174.268 174.600 -0.646 0.000 1.153 224 S CA -0.151 57.572 58.200 -0.796 0.000 0.835 224 S CB 1.416 64.362 63.200 -0.423 0.000 1.122 224 S HN 0.846 nan 8.310 nan 0.000 0.462 225 Y N 1.248 121.304 120.300 -0.408 0.000 2.373 225 Y HA 0.370 4.922 4.550 0.003 0.000 0.293 225 Y C 1.245 177.077 175.900 -0.114 0.000 1.129 225 Y CA 0.582 58.551 58.100 -0.219 0.000 1.226 225 Y CB -0.782 37.635 38.460 -0.072 0.000 1.000 225 Y HN 0.405 nan 8.280 nan 0.000 0.549 226 S N 1.142 116.240 115.700 -1.003 0.000 2.549 226 S HA 0.160 4.632 4.470 0.004 0.000 0.283 226 S C 0.844 175.264 174.600 -0.300 0.000 1.320 226 S CA 0.085 57.873 58.200 -0.687 0.000 1.058 226 S CB 0.097 62.739 63.200 -0.929 0.000 0.882 226 S HN 0.572 nan 8.310 nan 0.000 0.498 227 S N 2.813 118.381 115.700 -0.220 0.000 2.741 227 S HA 0.227 4.699 4.470 0.004 0.000 0.247 227 S C 0.295 174.798 174.600 -0.160 0.000 1.050 227 S CA -0.466 57.652 58.200 -0.138 0.000 1.025 227 S CB 0.125 63.276 63.200 -0.081 0.000 0.897 227 S HN 0.655 nan 8.310 nan 0.000 0.508 228 S N 1.302 116.847 115.700 -0.260 0.000 2.552 228 S HA 0.198 4.670 4.470 0.004 0.000 0.289 228 S C 1.240 175.731 174.600 -0.181 0.000 1.304 228 S CA -0.545 57.485 58.200 -0.284 0.000 1.063 228 S CB -0.029 62.869 63.200 -0.503 0.000 0.848 228 S HN 0.547 nan 8.310 nan 0.000 0.499 229 L N 4.456 125.618 121.223 -0.102 0.000 2.056 229 L HA -0.034 4.308 4.340 0.004 0.000 0.207 229 L C 2.923 179.777 176.870 -0.027 0.000 1.078 229 L CA 1.379 56.199 54.840 -0.033 0.000 0.749 229 L CB -1.004 41.082 42.059 0.045 0.000 0.901 229 L HN 0.826 nan 8.230 nan 0.000 0.433 230 S N -0.018 115.667 115.700 -0.025 0.000 2.359 230 S HA -0.165 4.307 4.470 0.004 0.000 0.224 230 S C 2.006 176.555 174.600 -0.085 0.000 1.035 230 S CA 1.552 59.746 58.200 -0.010 0.000 1.018 230 S CB -0.196 62.940 63.200 -0.106 0.000 0.876 230 S HN 0.169 nan 8.310 nan 0.000 0.448 231 V N 2.270 122.088 119.914 -0.159 0.000 2.295 231 V HA -0.149 3.973 4.120 0.004 0.000 0.246 231 V C 2.711 178.676 176.094 -0.216 0.000 1.049 231 V CA 2.157 64.360 62.300 -0.161 0.000 1.024 231 V CB -0.744 30.986 31.823 -0.154 0.000 0.648 231 V HN 0.462 nan 8.190 nan 0.000 0.447 232 R N -0.002 120.390 120.500 -0.181 0.000 2.115 232 R HA -0.177 4.165 4.340 0.004 0.000 0.230 232 R C 2.349 178.567 176.300 -0.136 0.000 1.111 232 R CA 1.388 57.382 56.100 -0.176 0.000 0.976 232 R CB -0.317 29.914 30.300 -0.115 0.000 0.870 232 R HN 0.348 nan 8.270 nan 0.000 0.445 233 K N 0.810 121.156 120.400 -0.091 0.000 2.026 233 K HA -0.045 4.277 4.320 0.004 0.000 0.208 233 K C 2.041 178.601 176.600 -0.067 0.000 1.048 233 K CA 1.819 58.074 56.287 -0.054 0.000 0.929 233 K CB -0.272 32.218 32.500 -0.017 0.000 0.713 233 K HN -0.080 nan 8.250 nan 0.000 0.439 234 S N 0.664 116.310 115.700 -0.089 0.000 2.353 234 S HA -0.103 4.370 4.470 0.004 0.000 0.222 234 S C 1.820 176.335 174.600 -0.141 0.000 1.035 234 S CA 1.508 59.651 58.200 -0.095 0.000 1.025 234 S CB -0.413 62.725 63.200 -0.104 0.000 0.902 234 S HN 0.263 nan 8.310 nan 0.000 0.440 235 L N 1.021 122.078 121.223 -0.276 0.000 1.990 235 L HA -0.180 4.162 4.340 0.004 0.000 0.213 235 L C 2.372 179.208 176.870 -0.057 0.000 1.072 235 L CA 1.299 55.919 54.840 -0.368 0.000 0.755 235 L CB -0.671 40.994 42.059 -0.657 0.000 0.889 235 L HN 0.301 nan 8.230 nan 0.000 0.432 236 L N -0.848 120.339 121.223 -0.061 0.000 2.012 236 L HA -0.249 4.094 4.340 0.004 0.000 0.210 236 L C 2.649 179.530 176.870 0.018 0.000 1.073 236 L CA 1.714 56.554 54.840 0.001 0.000 0.748 236 L CB -0.843 41.204 42.059 -0.019 0.000 0.891 236 L HN 0.303 nan 8.230 nan 0.000 0.431 237 T N 0.227 114.780 114.554 -0.003 0.000 2.737 237 T HA -0.207 4.145 4.350 0.004 0.000 0.269 237 T C 1.758 176.470 174.700 0.020 0.000 1.040 237 T CA 1.285 63.386 62.100 0.002 0.000 1.142 237 T CB -0.237 68.628 68.868 -0.006 0.000 0.861 237 T HN 0.234 nan 8.240 nan 0.000 0.456 238 L N -0.009 121.252 121.223 0.063 0.000 2.610 238 L HA 0.214 4.557 4.340 0.004 0.000 0.232 238 L C 2.047 178.937 176.870 0.034 0.000 1.149 238 L CA 0.540 55.438 54.840 0.097 0.000 0.872 238 L CB -0.304 41.899 42.059 0.240 0.000 0.992 238 L HN 0.538 nan 8.230 nan 0.000 0.447 239 G N -0.980 107.841 108.800 0.035 0.000 2.195 239 G HA2 -0.259 3.703 3.960 0.004 0.000 0.224 239 G HA3 -0.259 3.703 3.960 0.004 0.000 0.224 239 G C 0.192 175.044 174.900 -0.081 0.000 0.990 239 G CA -0.567 44.494 45.100 -0.065 0.000 0.639 239 G HN 0.117 nan 8.290 nan 0.000 0.514 240 F N 1.472 121.357 119.950 -0.107 0.000 2.490 240 F HA 0.519 5.048 4.527 0.003 0.000 0.336 240 F C 1.264 177.013 175.800 -0.086 0.000 1.178 240 F CA 0.162 58.096 58.000 -0.109 0.000 1.301 240 F CB 0.600 39.506 39.000 -0.156 0.000 1.175 240 F HN -0.122 nan 8.300 nan 0.000 0.593 241 K N 1.193 121.677 120.400 0.141 0.000 2.183 241 K HA 0.566 4.888 4.320 0.004 0.000 0.274 241 K C -1.248 175.405 176.600 0.088 0.000 1.009 241 K CA -0.645 55.686 56.287 0.073 0.000 0.888 241 K CB 1.684 34.209 32.500 0.043 0.000 1.078 241 K HN 0.270 nan 8.250 nan 0.000 0.459 242 V N 2.105 122.048 119.914 0.048 0.000 2.459 242 V HA 0.589 4.711 4.120 0.004 0.000 0.295 242 V C 0.447 176.564 176.094 0.037 0.000 1.029 242 V CA -0.644 61.672 62.300 0.028 0.000 0.874 242 V CB 1.558 33.365 31.823 -0.026 0.000 0.985 242 V HN 1.001 nan 8.190 nan 0.000 0.438 243 G N 2.663 111.498 108.800 0.057 0.000 3.105 243 G HA2 0.827 4.789 3.960 0.004 0.000 0.277 243 G HA3 0.827 4.789 3.960 0.004 0.000 0.277 243 G C -0.798 174.126 174.900 0.040 0.000 1.375 243 G CA -0.239 44.893 45.100 0.052 0.000 0.962 243 G HN 0.928 nan 8.290 nan 0.000 0.541 244 S N -1.305 114.413 115.700 0.029 0.000 2.569 244 S HA 0.733 5.205 4.470 0.004 0.000 0.280 244 S C -0.541 174.063 174.600 0.006 0.000 1.111 244 S CA -0.390 57.817 58.200 0.011 0.000 0.887 244 S CB 1.678 64.878 63.200 -0.001 0.000 1.095 244 S HN 1.401 nan 8.310 nan 0.000 0.476 245 S N 1.438 117.132 115.700 -0.010 0.000 2.442 245 S HA 0.719 5.191 4.470 0.004 0.000 0.297 245 S C -0.321 174.276 174.600 -0.005 0.000 1.131 245 S CA -1.078 57.116 58.200 -0.010 0.000 1.092 245 S CB 0.471 63.650 63.200 -0.034 0.000 0.998 245 S HN 0.976 nan 8.310 nan 0.000 0.478 246 R N 1.522 122.024 120.500 0.002 0.000 2.513 246 R HA 0.531 4.873 4.340 0.004 0.000 0.301 246 R C -1.036 175.251 176.300 -0.022 0.000 0.968 246 R CA -0.713 55.381 56.100 -0.010 0.000 0.872 246 R CB 1.285 31.577 30.300 -0.014 0.000 1.177 246 R HN 0.540 nan 8.270 nan 0.000 0.444 247 E N 3.119 123.282 120.200 -0.061 0.000 2.313 247 E HA 0.163 4.515 4.350 0.004 0.000 0.272 247 E C -0.468 176.047 176.600 -0.142 0.000 1.038 247 E CA -0.988 55.311 56.400 -0.169 0.000 0.863 247 E CB 1.069 30.616 29.700 -0.255 0.000 1.060 247 E HN 0.518 nan 8.360 nan 0.000 0.402 248 I N 3.792 124.265 120.570 -0.162 0.000 2.389 248 I HA 0.196 4.368 4.170 0.004 0.000 0.295 248 I C 1.208 177.251 176.117 -0.124 0.000 1.117 248 I CA 0.835 62.072 61.300 -0.105 0.000 1.317 248 I CB 0.479 38.428 38.000 -0.084 0.000 1.431 248 I HN 0.716 nan 8.210 nan 0.000 0.521 249 G N 5.265 114.010 108.800 -0.093 0.000 4.444 249 G HA2 -0.012 3.951 3.960 0.004 0.000 0.158 249 G HA3 -0.012 3.951 3.960 0.004 0.000 0.158 249 G C 0.396 175.261 174.900 -0.058 0.000 1.789 249 G CA -0.714 44.336 45.100 -0.083 0.000 0.886 249 G HN 0.269 nan 8.290 nan 0.000 0.284 250 R N 0.951 121.416 120.500 -0.059 0.000 2.531 250 R HA 0.555 4.897 4.340 0.004 0.000 0.260 250 R C 0.932 177.215 176.300 -0.029 0.000 1.144 250 R CA 0.289 56.367 56.100 -0.035 0.000 1.171 250 R CB 0.444 30.728 30.300 -0.028 0.000 1.199 250 R HN 0.651 nan 8.270 nan 0.000 0.594 251 K N -0.565 119.825 120.400 -0.018 0.000 2.402 251 K HA 0.211 4.533 4.320 0.004 0.000 0.203 251 K C 0.573 177.167 176.600 -0.010 0.000 1.077 251 K CA -0.140 56.138 56.287 -0.014 0.000 1.051 251 K CB 0.947 33.441 32.500 -0.010 0.000 0.907 251 K HN 0.181 nan 8.250 nan 0.000 0.554 252 R N 2.142 122.637 120.500 -0.007 0.000 2.298 252 R HA 0.161 4.503 4.340 0.004 0.000 0.310 252 R C -1.064 175.234 176.300 -0.004 0.000 1.068 252 R CA -0.231 55.868 56.100 -0.001 0.000 0.957 252 R CB 0.603 30.909 30.300 0.011 0.000 1.003 252 R HN -0.051 nan 8.270 nan 0.000 0.454 253 K N 1.497 121.892 120.400 -0.008 0.000 2.185 253 K HA 0.508 4.830 4.320 0.004 0.000 0.240 253 K C 0.105 176.691 176.600 -0.024 0.000 0.983 253 K CA -0.533 55.745 56.287 -0.014 0.000 0.873 253 K CB 1.905 34.396 32.500 -0.015 0.000 1.118 253 K HN 0.711 nan 8.250 nan 0.000 0.441 254 G N -0.509 108.267 108.800 -0.039 0.000 2.795 254 G HA2 0.497 4.459 3.960 0.004 0.000 0.267 254 G HA3 0.497 4.459 3.960 0.004 0.000 0.267 254 G C -0.957 173.905 174.900 -0.063 0.000 1.362 254 G CA -0.470 44.581 45.100 -0.081 0.000 1.048 254 G HN 0.417 nan 8.290 nan 0.000 0.547 255 T N -0.525 113.993 114.554 -0.061 0.000 2.863 255 T HA 0.561 4.913 4.350 0.004 0.000 0.285 255 T C -0.924 173.842 174.700 0.111 0.000 1.009 255 T CA -0.240 61.890 62.100 0.050 0.000 0.989 255 T CB 1.887 70.836 68.868 0.136 0.000 1.004 255 T HN 0.339 nan 8.240 nan 0.000 0.455 256 V N 2.075 122.076 119.914 0.145 0.000 2.525 256 V HA 0.843 4.965 4.120 0.004 0.000 0.299 256 V C -0.396 175.851 176.094 0.255 0.000 1.034 256 V CA -0.765 61.665 62.300 0.215 0.000 0.863 256 V CB 1.451 33.370 31.823 0.159 0.000 0.999 256 V HN 1.119 nan 8.190 nan 0.000 0.423 257 A N 3.346 126.374 122.820 0.346 0.000 2.414 257 A HA 0.961 5.283 4.320 0.004 0.000 0.306 257 A C -0.582 177.178 177.584 0.293 0.000 1.054 257 A CA -0.613 51.569 52.037 0.240 0.000 0.724 257 A CB 2.220 21.191 19.000 -0.048 0.000 1.267 257 A HN 0.842 nan 8.150 nan 0.000 0.418 258 S N 1.052 116.885 115.700 0.223 0.000 2.543 258 S HA 0.460 4.932 4.470 0.004 0.000 0.271 258 S C 0.519 175.115 174.600 -0.007 0.000 1.148 258 S CA -0.642 57.566 58.200 0.014 0.000 0.914 258 S CB 0.809 63.749 63.200 -0.433 0.000 1.096 258 S HN 0.638 nan 8.310 nan 0.000 0.471 259 L N 3.570 124.688 121.223 -0.174 0.000 2.056 259 L HA 0.055 4.397 4.340 0.004 0.000 0.207 259 L C 1.869 178.630 176.870 -0.180 0.000 1.078 259 L CA 1.257 55.910 54.840 -0.311 0.000 0.749 259 L CB -0.189 41.616 42.059 -0.423 0.000 0.901 259 L HN 0.640 nan 8.230 nan 0.000 0.433 260 K N -1.277 119.028 120.400 -0.159 0.000 2.511 260 K HA 0.288 4.610 4.320 0.004 0.000 0.206 260 K C 0.547 177.091 176.600 -0.093 0.000 1.333 260 K CA 0.062 56.283 56.287 -0.111 0.000 0.957 260 K CB 0.831 33.273 32.500 -0.098 0.000 1.172 260 K HN 0.098 nan 8.250 nan 0.000 0.547 261 A N 3.001 125.728 122.820 -0.156 0.000 2.407 261 A HA 0.331 4.653 4.320 0.004 0.000 0.248 261 A C -2.451 175.120 177.584 -0.021 0.000 1.082 261 A CA -1.098 50.868 52.037 -0.118 0.000 0.785 261 A CB -0.271 18.547 19.000 -0.303 0.000 1.020 261 A HN -0.099 nan 8.150 nan 0.000 0.489 262 P HA 0.201 nan 4.420 nan 0.000 0.264 262 P C -0.828 176.610 177.300 0.230 0.000 1.183 262 P CA 0.221 63.406 63.100 0.141 0.000 0.763 262 P CB 0.512 32.292 31.700 0.134 0.000 0.807 263 V N 6.100 126.109 119.914 0.158 0.000 2.588 263 V HA 0.369 4.492 4.120 0.004 0.000 0.304 263 V C -2.176 173.981 176.094 0.106 0.000 1.042 263 V CA -1.861 60.542 62.300 0.172 0.000 0.877 263 V CB 1.906 33.812 31.823 0.139 0.000 0.996 263 V HN 0.499 nan 8.190 nan 0.000 0.425 264 P HA 0.310 nan 4.420 nan 0.000 0.271 264 P C -2.525 174.803 177.300 0.046 0.000 1.220 264 P CA -0.934 62.198 63.100 0.054 0.000 0.768 264 P CB 0.090 31.814 31.700 0.039 0.000 0.848 268 E N 1.867 122.067 120.200 0.001 0.000 2.130 268 E HA -0.239 4.113 4.350 0.004 0.000 0.196 268 E C 1.050 177.650 176.600 0.000 0.000 0.998 268 E CA 2.461 58.862 56.400 0.001 0.000 0.806 268 E CB 0.028 29.728 29.700 0.001 0.000 0.738 268 E HN 0.605 nan 8.360 nan 0.000 0.459 269 N N -0.025 118.674 118.700 -0.001 0.000 2.216 269 N HA -0.131 4.611 4.740 0.004 0.000 0.183 269 N C 1.745 177.254 175.510 -0.002 0.000 1.017 269 N CA 1.232 54.281 53.050 -0.001 0.000 0.861 269 N CB -0.317 38.169 38.487 -0.001 0.000 0.986 269 N HN 0.195 nan 8.380 nan 0.000 0.428 270 E N 0.474 120.672 120.200 -0.004 0.000 2.072 270 E HA -0.106 4.246 4.350 0.004 0.000 0.191 270 E C 1.930 178.527 176.600 -0.005 0.000 0.985 270 E CA 1.203 57.599 56.400 -0.007 0.000 0.801 270 E CB -0.046 29.648 29.700 -0.009 0.000 0.750 270 E HN 0.208 nan 8.360 nan 0.000 0.452 271 V N 1.422 121.333 119.914 -0.003 0.000 2.407 271 V HA -0.281 3.841 4.120 0.004 0.000 0.248 271 V C 2.437 178.530 176.094 -0.000 0.000 1.055 271 V CA 2.014 64.312 62.300 -0.003 0.000 1.049 271 V CB -0.590 31.233 31.823 -0.001 0.000 0.662 271 V HN 0.214 nan 8.190 nan 0.000 0.455 272 R N 0.533 121.034 120.500 0.001 0.000 2.083 272 R HA -0.206 4.137 4.340 0.004 0.000 0.237 272 R C 2.389 178.693 176.300 0.006 0.000 1.137 272 R CA 1.889 57.991 56.100 0.003 0.000 0.951 272 R CB -0.199 30.103 30.300 0.003 0.000 0.851 272 R HN 0.469 nan 8.270 nan 0.000 0.434 273 K N 0.121 120.525 120.400 0.007 0.000 2.097 273 K HA -0.143 4.179 4.320 0.004 0.000 0.206 273 K C 2.006 178.616 176.600 0.018 0.000 1.049 273 K CA 1.052 57.347 56.287 0.014 0.000 0.933 273 K CB -0.185 32.321 32.500 0.009 0.000 0.717 273 K HN 0.105 nan 8.250 nan 0.000 0.442 274 L N 0.718 121.946 121.223 0.008 0.000 2.056 274 L HA -0.134 4.208 4.340 0.004 0.000 0.207 274 L C 1.960 178.834 176.870 0.007 0.000 1.078 274 L CA 1.464 56.307 54.840 0.006 0.000 0.749 274 L CB -0.200 41.855 42.059 -0.006 0.000 0.901 274 L HN -0.085 nan 8.230 nan 0.000 0.433 275 V N -0.810 119.106 119.914 0.004 0.000 2.379 275 V HA -0.230 3.892 4.120 0.004 0.000 0.245 275 V C 2.342 178.438 176.094 0.003 0.000 1.044 275 V CA 1.796 64.097 62.300 0.002 0.000 1.036 275 V CB -0.295 31.528 31.823 0.000 0.000 0.664 275 V HN 0.376 nan 8.190 nan 0.000 0.453 276 L N -0.640 120.589 121.223 0.009 0.000 2.168 276 L HA 0.090 4.432 4.340 0.004 0.000 0.203 276 L C 1.531 178.412 176.870 0.019 0.000 1.078 276 L CA 0.485 55.331 54.840 0.011 0.000 0.780 276 L CB -0.303 41.764 42.059 0.013 0.000 0.939 276 L HN 0.260 nan 8.230 nan 0.000 0.451 277 S N 0.383 116.106 115.700 0.039 0.000 2.537 277 S HA 0.072 4.545 4.470 0.004 0.000 0.286 277 S C -1.456 173.177 174.600 0.055 0.000 1.299 277 S CA -1.135 57.112 58.200 0.078 0.000 1.067 277 S CB 0.937 64.211 63.200 0.123 0.000 0.864 277 S HN -0.062 nan 8.310 nan 0.000 0.494 278 P HA -0.006 nan 4.420 nan 0.000 0.218 278 P C 0.628 177.777 177.300 -0.251 0.000 1.149 278 P CA 1.027 64.026 63.100 -0.168 0.000 0.817 278 P CB 0.009 31.523 31.700 -0.309 0.000 0.785 279 F N -0.250 119.626 119.950 -0.123 0.000 2.604 279 F HA 0.059 4.588 4.527 0.004 0.000 0.298 279 F C 1.543 177.379 175.800 0.061 0.000 1.131 279 F CA 0.223 58.193 58.000 -0.050 0.000 1.457 279 F CB -0.920 38.111 39.000 0.052 0.000 1.095 279 F HN -0.187 nan 8.300 nan 0.000 0.574 280 A N 1.174 124.080 122.820 0.143 0.000 3.037 280 A HA 0.479 4.802 4.320 0.004 0.000 0.272 280 A C -0.167 177.454 177.584 0.062 0.000 1.723 280 A CA 0.098 52.193 52.037 0.097 0.000 1.413 280 A CB -0.906 18.124 19.000 0.050 0.000 1.112 280 A HN 0.027 nan 8.150 nan 0.000 0.606 281 V N 2.505 122.493 119.914 0.124 0.000 2.925 281 V HA 0.400 4.522 4.120 0.004 0.000 0.311 281 V C -2.380 173.829 176.094 0.192 0.000 1.104 281 V CA -1.643 60.718 62.300 0.101 0.000 0.954 281 V CB 2.662 34.486 31.823 0.003 0.000 1.022 281 V HN 0.498 nan 8.190 nan 0.000 0.427 285 D N 0.685 121.135 120.400 0.083 0.000 3.449 285 D HA 0.167 4.809 4.640 0.004 0.000 0.262 285 D C 0.127 176.474 176.300 0.078 0.000 1.343 285 D CA -0.003 54.046 54.000 0.082 0.000 0.787 285 D CB 0.546 41.395 40.800 0.081 0.000 1.412 285 D HN 0.383 nan 8.370 nan 0.000 0.652 286 E N 0.557 120.799 120.200 0.070 0.000 2.110 286 E HA -0.252 4.100 4.350 0.004 0.000 0.225 286 E C 1.482 178.119 176.600 0.061 0.000 1.063 286 E CA 1.526 57.963 56.400 0.061 0.000 0.906 286 E CB 0.086 29.819 29.700 0.053 0.000 0.795 286 E HN 0.262 nan 8.360 nan 0.000 0.479 287 K N 0.031 120.468 120.400 0.062 0.000 2.515 287 K HA 0.016 4.339 4.320 0.004 0.000 0.196 287 K C 0.578 177.218 176.600 0.067 0.000 1.038 287 K CA 0.289 56.611 56.287 0.060 0.000 0.967 287 K CB -0.146 32.389 32.500 0.058 0.000 0.780 287 K HN 0.249 nan 8.250 nan 0.000 0.483 288 L N 1.705 122.972 121.223 0.074 0.000 3.737 288 L HA -0.264 4.078 4.340 0.004 0.000 0.418 288 L C 0.539 177.451 176.870 0.071 0.000 1.216 288 L CA 1.016 55.905 54.840 0.082 0.000 0.915 288 L CB -1.378 40.741 42.059 0.100 0.000 1.834 288 L HN 0.337 nan 8.230 nan 0.000 0.943 289 D N -1.981 118.459 120.400 0.067 0.000 2.489 289 D HA 0.045 4.687 4.640 0.004 0.000 0.231 289 D C 0.862 177.203 176.300 0.068 0.000 1.114 289 D CA -0.251 53.788 54.000 0.065 0.000 0.842 289 D CB 0.281 41.119 40.800 0.065 0.000 1.133 289 D HN 0.348 nan 8.370 nan 0.000 0.506 290 K N 0.841 121.282 120.400 0.069 0.000 2.455 290 K HA 0.002 4.324 4.320 0.004 0.000 0.269 290 K C -0.051 176.586 176.600 0.061 0.000 0.972 290 K CA 0.231 56.559 56.287 0.069 0.000 0.938 290 K CB 0.630 33.171 32.500 0.068 0.000 0.931 290 K HN 0.053 nan 8.250 nan 0.000 0.507 291 E N 2.685 122.922 120.200 0.062 0.000 2.301 291 E HA 0.051 4.404 4.350 0.004 0.000 0.275 291 E C -1.886 174.740 176.600 0.044 0.000 1.030 291 E CA -1.907 54.542 56.400 0.081 0.000 0.852 291 E CB 1.061 30.855 29.700 0.156 0.000 1.060 291 E HN 0.401 nan 8.360 nan 0.000 0.401 292 P HA -0.258 nan 4.420 nan 0.000 0.219 292 P C 1.004 178.271 177.300 -0.054 0.000 1.161 292 P CA 1.484 64.575 63.100 -0.015 0.000 0.909 292 P CB 0.162 31.849 31.700 -0.023 0.000 0.793 293 L N -1.043 120.139 121.223 -0.068 0.000 2.141 293 L HA -0.145 4.198 4.340 0.004 0.000 0.209 293 L C 2.378 179.268 176.870 0.034 0.000 1.094 293 L CA 1.362 56.207 54.840 0.009 0.000 0.763 293 L CB -0.832 41.127 42.059 -0.166 0.000 0.908 293 L HN 0.045 nan 8.230 nan 0.000 0.437 294 E N 0.180 120.345 120.200 -0.059 0.000 2.110 294 E HA -0.205 4.147 4.350 0.004 0.000 0.193 294 E C 2.240 178.715 176.600 -0.209 0.000 0.988 294 E CA 0.931 57.083 56.400 -0.414 0.000 0.804 294 E CB 0.075 29.493 29.700 -0.471 0.000 0.745 294 E HN 0.358 nan 8.360 nan 0.000 0.458 295 I N 0.973 121.515 120.570 -0.047 0.000 2.226 295 I HA -0.215 3.958 4.170 0.004 0.000 0.245 295 I C 2.481 178.655 176.117 0.095 0.000 1.100 295 I CA 0.829 62.151 61.300 0.037 0.000 1.374 295 I CB -0.888 37.136 38.000 0.040 0.000 1.057 295 I HN 0.197 nan 8.210 nan 0.000 0.413 296 L N 1.173 122.460 121.223 0.106 0.000 2.046 296 L HA -0.147 4.195 4.340 0.004 0.000 0.208 296 L C 2.357 179.363 176.870 0.227 0.000 1.077 296 L CA 1.751 56.722 54.840 0.219 0.000 0.747 296 L CB -0.621 41.612 42.059 0.289 0.000 0.896 296 L HN 0.096 nan 8.230 nan 0.000 0.432 297 I N -0.417 120.183 120.570 0.051 0.000 2.142 297 I HA -0.283 3.890 4.170 0.004 0.000 0.240 297 I C 2.151 178.323 176.117 0.091 0.000 1.078 297 I CA 1.488 62.760 61.300 -0.046 0.000 1.343 297 I CB -0.684 37.194 38.000 -0.202 0.000 1.046 297 I HN 0.278 nan 8.210 nan 0.000 0.405 298 D N 0.267 120.754 120.400 0.145 0.000 2.133 298 D HA -0.263 4.379 4.640 0.004 0.000 0.195 298 D C 1.983 178.367 176.300 0.141 0.000 0.997 298 D CA 1.630 55.728 54.000 0.164 0.000 0.840 298 D CB -0.454 40.451 40.800 0.175 0.000 0.947 298 D HN 0.376 nan 8.370 nan 0.000 0.452 299 Y N 1.816 122.146 120.300 0.050 0.000 2.114 299 Y HA -0.211 4.342 4.550 0.004 0.000 0.282 299 Y C 2.296 178.204 175.900 0.013 0.000 1.165 299 Y CA 1.321 59.441 58.100 0.033 0.000 1.148 299 Y CB -0.575 37.919 38.460 0.057 0.000 0.972 299 Y HN -0.088 nan 8.280 nan 0.000 0.504 300 L N -0.673 120.523 121.223 -0.044 0.000 2.046 300 L HA -0.246 4.096 4.340 0.004 0.000 0.208 300 L C 2.562 179.407 176.870 -0.042 0.000 1.077 300 L CA 1.275 56.063 54.840 -0.086 0.000 0.747 300 L CB -0.743 41.379 42.059 0.106 0.000 0.896 300 L HN 0.280 nan 8.230 nan 0.000 0.432 301 L N -0.021 121.195 121.223 -0.012 0.000 2.013 301 L HA -0.285 4.057 4.340 0.004 0.000 0.212 301 L C 2.715 179.560 176.870 -0.041 0.000 1.073 301 L CA 1.594 56.433 54.840 -0.002 0.000 0.753 301 L CB -0.494 41.576 42.059 0.017 0.000 0.890 301 L HN 0.268 nan 8.230 nan 0.000 0.432 302 K N -0.272 120.075 120.400 -0.089 0.000 2.097 302 K HA -0.125 4.197 4.320 0.004 0.000 0.205 302 K C 1.979 178.436 176.600 -0.237 0.000 1.050 302 K CA 0.952 57.165 56.287 -0.123 0.000 0.938 302 K CB 0.118 32.567 32.500 -0.086 0.000 0.718 302 K HN 0.058 nan 8.250 nan 0.000 0.442 303 V N 0.349 120.011 119.914 -0.420 0.000 2.270 303 V HA -0.229 3.893 4.120 0.004 0.000 0.245 303 V C 1.468 177.211 176.094 -0.584 0.000 1.043 303 V CA 1.607 63.506 62.300 -0.670 0.000 1.014 303 V CB -0.487 30.641 31.823 -1.158 0.000 0.645 303 V HN 0.305 nan 8.190 nan 0.000 0.447 304 Y N 0.109 120.217 120.300 -0.320 0.000 2.477 304 Y HA 0.221 4.773 4.550 0.004 0.000 0.303 304 Y C 0.969 176.790 175.900 -0.132 0.000 1.202 304 Y CA -0.195 57.784 58.100 -0.201 0.000 1.282 304 Y CB -0.638 37.731 38.460 -0.152 0.000 1.071 304 Y HN 0.248 nan 8.280 nan 0.000 0.510 305 K N 0.395 120.763 120.400 -0.053 0.000 3.898 305 K HA -0.197 4.125 4.320 0.004 0.000 0.282 305 K C -1.053 175.544 176.600 -0.004 0.000 1.014 305 K CA 0.435 56.700 56.287 -0.038 0.000 0.848 305 K CB -2.039 30.437 32.500 -0.039 0.000 1.469 305 K HN 0.307 nan 8.250 nan 0.000 0.446 306 I N 0.000 120.568 120.570 -0.004 0.000 2.984 306 I HA 0.000 4.172 4.170 0.004 0.000 0.288 306 I CA 0.000 61.302 61.300 0.003 0.000 1.566 306 I CB 0.000 38.008 38.000 0.013 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494