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 2zzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLCLKINKK HGEQTRRILI ENNLLNKDYK ITSEGNYLYL PIKDVDEDIL DATA SEQUENCE KSILNIEFEL VDKELEEKKI IKKPSFREII SKKYRKEIDE GLISLSYDVV DATA SEQUENCE GDLVILQISD EVDEKIRKEI GELAYKLIPC KGVFRRKSEV KGEFRVRELE DATA SEQUENCE HLAGENRTLT IHKENGYRLW VDIAKVYFSP RLGGERARIM KKVSLNDVVV DATA SEQUENCE DMFAGVGPFS IACKNAKKIY AIDINPHAIE LLKKNIKLNK LEHKIIPILS DATA SEQUENCE DVREVDVKGN RVIMNLPKFA HKFIDKALDI VEEGGVIHYY TIGKDFDKAI DATA SEQUENCE KLFEKKCDCE VLEKRIVKSY APREYILALD FKINKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.211 176.300 -0.148 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 P HA -0.144 nan 4.420 nan 0.000 0.218 2 P C 0.750 177.979 177.300 -0.118 0.000 1.147 2 P CA 0.852 63.832 63.100 -0.199 0.000 0.827 2 P CB 0.053 31.675 31.700 -0.130 0.000 0.778 3 L N 1.109 122.284 121.223 -0.080 0.000 2.838 3 L HA -0.033 4.310 4.340 0.005 0.000 0.287 3 L C -0.002 176.832 176.870 -0.060 0.000 1.124 3 L CA -0.290 54.519 54.840 -0.053 0.000 1.091 3 L CB -1.716 40.321 42.059 -0.036 0.000 1.448 3 L HN 0.110 nan 8.230 nan 0.000 0.455 4 C N 3.550 122.815 119.300 -0.059 0.000 2.417 4 C HA 0.629 5.092 4.460 0.005 0.000 0.324 4 C C 0.158 175.095 174.990 -0.088 0.000 1.240 4 C CA -1.773 57.209 59.018 -0.061 0.000 1.632 4 C CB 0.655 28.378 27.740 -0.029 0.000 2.241 4 C HN 0.783 nan 8.230 nan 0.000 0.499 5 L N 2.611 123.763 121.223 -0.118 0.000 2.485 5 L HA 0.287 4.630 4.340 0.005 0.000 0.275 5 L C 0.461 177.214 176.870 -0.195 0.000 1.207 5 L CA 1.069 55.806 54.840 -0.173 0.000 0.855 5 L CB 0.235 42.141 42.059 -0.254 0.000 1.114 5 L HN 0.925 nan 8.230 nan 0.000 0.485 6 K N 6.493 126.761 120.400 -0.220 0.000 2.616 6 K HA 0.448 4.771 4.320 0.005 0.000 0.241 6 K C -0.811 175.640 176.600 -0.248 0.000 0.961 6 K CA -0.503 55.536 56.287 -0.414 0.000 0.942 6 K CB 0.506 32.595 32.500 -0.684 0.000 1.153 6 K HN 0.681 nan 8.250 nan 0.000 0.452 7 I N -0.692 119.798 120.570 -0.133 0.000 3.709 7 I HA 0.532 4.705 4.170 0.005 0.000 0.274 7 I C -0.523 175.654 176.117 0.101 0.000 1.240 7 I CA -1.218 60.090 61.300 0.013 0.000 1.076 7 I CB 1.233 39.280 38.000 0.079 0.000 1.389 7 I HN 0.365 nan 8.210 nan 0.000 0.529 8 N N 0.893 119.757 118.700 0.274 0.000 2.399 8 N HA 0.223 4.966 4.740 0.005 0.000 0.295 8 N C 0.276 175.895 175.510 0.182 0.000 1.048 8 N CA -0.338 52.889 53.050 0.294 0.000 0.886 8 N CB 2.076 40.724 38.487 0.268 0.000 1.185 8 N HN 0.651 nan 8.380 nan 0.000 0.487 9 K N 2.319 122.815 120.400 0.159 0.000 2.081 9 K HA -0.360 3.963 4.320 0.005 0.000 0.222 9 K C 1.529 178.134 176.600 0.008 0.000 1.055 9 K CA 2.225 58.565 56.287 0.088 0.000 0.954 9 K CB -0.206 32.331 32.500 0.061 0.000 0.732 9 K HN 0.648 nan 8.250 nan 0.000 0.458 10 K N 0.869 121.206 120.400 -0.105 0.000 2.008 10 K HA -0.274 4.049 4.320 0.005 0.000 0.231 10 K C 1.365 177.856 176.600 -0.181 0.000 1.031 10 K CA 2.531 58.679 56.287 -0.232 0.000 0.995 10 K CB -0.444 31.775 32.500 -0.469 0.000 0.747 10 K HN 0.498 nan 8.250 nan 0.000 0.447 11 H N -0.782 118.313 119.070 0.042 0.000 2.770 11 H HA 0.317 4.876 4.556 0.005 0.000 0.315 11 H C 1.245 176.588 175.328 0.025 0.000 1.127 11 H CA 0.012 56.079 56.048 0.031 0.000 1.155 11 H CB -0.182 29.598 29.762 0.030 0.000 1.397 11 H HN 0.452 nan 8.280 nan 0.000 0.538 12 G N 1.099 109.983 108.800 0.139 0.000 2.666 12 G HA2 -0.349 3.614 3.960 0.005 0.000 0.215 12 G HA3 -0.349 3.614 3.960 0.005 0.000 0.215 12 G C 1.557 176.500 174.900 0.071 0.000 1.294 12 G CA 0.922 46.084 45.100 0.103 0.000 0.811 12 G HN 0.456 nan 8.290 nan 0.000 0.594 13 E N 0.247 120.480 120.200 0.054 0.000 2.082 13 E HA -0.292 4.061 4.350 0.005 0.000 0.215 13 E C 2.497 179.118 176.600 0.035 0.000 1.048 13 E CA 2.317 58.740 56.400 0.038 0.000 0.869 13 E CB -0.681 29.038 29.700 0.032 0.000 0.773 13 E HN 0.588 nan 8.360 nan 0.000 0.466 14 Q N -1.094 118.733 119.800 0.045 0.000 2.118 14 Q HA -0.222 4.121 4.340 0.005 0.000 0.211 14 Q C 2.062 178.075 176.000 0.023 0.000 0.998 14 Q CA 2.642 58.469 55.803 0.040 0.000 0.872 14 Q CB -0.388 28.388 28.738 0.064 0.000 0.925 14 Q HN 0.375 nan 8.270 nan 0.000 0.414 15 T N 0.001 114.571 114.554 0.028 0.000 2.951 15 T HA -0.078 4.275 4.350 0.005 0.000 0.268 15 T C 1.577 176.263 174.700 -0.024 0.000 1.073 15 T CA 0.870 62.962 62.100 -0.014 0.000 1.134 15 T CB -0.107 68.749 68.868 -0.020 0.000 0.884 15 T HN 0.250 nan 8.240 nan 0.000 0.479 16 R N 0.881 121.381 120.500 -0.001 0.000 2.093 16 R HA 0.102 4.445 4.340 0.005 0.000 0.224 16 R C 2.164 178.461 176.300 -0.006 0.000 1.101 16 R CA 0.786 56.883 56.100 -0.004 0.000 0.979 16 R CB 0.041 30.349 30.300 0.013 0.000 0.877 16 R HN 0.257 nan 8.270 nan 0.000 0.441 17 R N -0.133 120.366 120.500 -0.001 0.000 2.316 17 R HA 0.043 4.386 4.340 0.005 0.000 0.202 17 R C 1.808 178.102 176.300 -0.009 0.000 1.029 17 R CA 0.635 56.734 56.100 -0.002 0.000 1.018 17 R CB 0.088 30.390 30.300 0.004 0.000 0.888 17 R HN 0.295 nan 8.270 nan 0.000 0.471 18 I N -0.305 120.254 120.570 -0.018 0.000 2.628 18 I HA -0.133 4.040 4.170 0.005 0.000 0.255 18 I C 1.863 177.958 176.117 -0.037 0.000 1.119 18 I CA 0.585 61.868 61.300 -0.028 0.000 1.448 18 I CB 0.004 37.981 38.000 -0.039 0.000 1.133 18 I HN 0.082 nan 8.210 nan 0.000 0.438 19 L N 0.781 121.978 121.223 -0.045 0.000 2.083 19 L HA -0.209 4.134 4.340 0.005 0.000 0.209 19 L C 2.552 179.405 176.870 -0.028 0.000 1.083 19 L CA 1.543 56.354 54.840 -0.049 0.000 0.752 19 L CB -0.316 41.710 42.059 -0.056 0.000 0.899 19 L HN 0.329 nan 8.230 nan 0.000 0.433 20 I N -0.532 120.028 120.570 -0.017 0.000 2.333 20 I HA -0.254 3.919 4.170 0.005 0.000 0.246 20 I C 2.440 178.552 176.117 -0.009 0.000 1.106 20 I CA 1.259 62.554 61.300 -0.009 0.000 1.411 20 I CB 0.063 38.061 38.000 -0.003 0.000 1.082 20 I HN 0.327 nan 8.210 nan 0.000 0.420 21 E N 1.128 121.322 120.200 -0.011 0.000 2.038 21 E HA -0.271 4.082 4.350 0.005 0.000 0.195 21 E C 1.317 177.910 176.600 -0.011 0.000 1.000 21 E CA 1.533 57.927 56.400 -0.010 0.000 0.803 21 E CB -0.073 29.621 29.700 -0.010 0.000 0.750 21 E HN 0.534 nan 8.360 nan 0.000 0.448 22 N N 1.283 119.973 118.700 -0.017 0.000 2.501 22 N HA -0.085 4.658 4.740 0.005 0.000 0.195 22 N C 0.058 175.559 175.510 -0.016 0.000 1.213 22 N CA 0.242 53.282 53.050 -0.018 0.000 0.864 22 N CB -0.027 38.444 38.487 -0.026 0.000 0.999 22 N HN 0.261 nan 8.380 nan 0.000 0.454 23 N N 0.521 119.213 118.700 -0.012 0.000 2.693 23 N HA -0.183 4.559 4.740 0.005 0.000 0.249 23 N C 0.019 175.523 175.510 -0.009 0.000 1.119 23 N CA 0.287 53.332 53.050 -0.008 0.000 0.717 23 N CB -0.770 37.713 38.487 -0.005 0.000 1.071 23 N HN 0.246 nan 8.380 nan 0.000 0.555 24 L N 0.096 121.308 121.223 -0.017 0.000 2.628 24 L HA 0.236 4.579 4.340 0.005 0.000 0.229 24 L C 0.535 177.395 176.870 -0.018 0.000 1.137 24 L CA 0.027 54.854 54.840 -0.021 0.000 0.909 24 L CB -0.401 41.635 42.059 -0.039 0.000 1.137 24 L HN 0.189 nan 8.230 nan 0.000 0.470 25 L N 1.418 122.636 121.223 -0.008 0.000 2.260 25 L HA 0.293 4.636 4.340 0.005 0.000 0.289 25 L C 0.385 177.271 176.870 0.027 0.000 1.057 25 L CA 0.002 54.845 54.840 0.004 0.000 0.811 25 L CB 0.668 42.730 42.059 0.004 0.000 1.184 25 L HN 0.028 nan 8.230 nan 0.000 0.429 26 N N 4.614 123.344 118.700 0.050 0.000 2.406 26 N HA -0.002 4.741 4.740 0.005 0.000 0.265 26 N C 0.261 175.835 175.510 0.108 0.000 1.203 26 N CA 0.075 53.183 53.050 0.096 0.000 0.945 26 N CB 0.619 39.198 38.487 0.154 0.000 1.165 26 N HN 0.783 nan 8.380 nan 0.000 0.485 27 K N 1.556 121.993 120.400 0.062 0.000 2.469 27 K HA 0.159 4.482 4.320 0.005 0.000 0.201 27 K C -0.432 176.169 176.600 0.001 0.000 1.028 27 K CA -0.134 56.176 56.287 0.038 0.000 1.170 27 K CB 0.567 33.076 32.500 0.016 0.000 0.874 27 K HN 0.216 nan 8.250 nan 0.000 0.507 28 D N 0.311 120.697 120.400 -0.024 0.000 2.340 28 D HA 0.095 4.738 4.640 0.005 0.000 0.217 28 D C -0.805 175.210 176.300 -0.476 0.000 1.081 28 D CA 0.278 54.133 54.000 -0.241 0.000 0.842 28 D CB 0.181 40.777 40.800 -0.341 0.000 0.934 28 D HN 0.195 nan 8.370 nan 0.000 0.511 29 Y N -0.253 120.052 120.300 0.008 0.000 2.581 29 Y HA 0.297 4.850 4.550 0.005 0.000 0.345 29 Y C 0.539 176.447 175.900 0.013 0.000 1.036 29 Y CA -1.185 56.921 58.100 0.011 0.000 1.042 29 Y CB 1.362 39.831 38.460 0.015 0.000 1.289 29 Y HN -0.482 nan 8.280 nan 0.000 0.471 30 K N 1.512 122.018 120.400 0.177 0.000 2.126 30 K HA 0.440 4.762 4.320 0.005 0.000 0.257 30 K C -0.420 176.242 176.600 0.104 0.000 1.007 30 K CA -0.247 56.103 56.287 0.104 0.000 0.928 30 K CB 0.763 33.305 32.500 0.069 0.000 1.013 30 K HN 0.684 nan 8.250 nan 0.000 0.473 31 I N 1.413 122.031 120.570 0.079 0.000 2.764 31 I HA 0.156 4.329 4.170 0.005 0.000 0.294 31 I C 0.521 176.681 176.117 0.070 0.000 1.045 31 I CA 0.023 61.373 61.300 0.083 0.000 1.340 31 I CB 1.445 39.488 38.000 0.071 0.000 1.436 31 I HN 0.655 nan 8.210 nan 0.000 0.567 32 T N 0.579 115.183 114.554 0.083 0.000 2.868 32 T HA 0.627 4.980 4.350 0.005 0.000 0.306 32 T C -0.811 173.914 174.700 0.041 0.000 1.224 32 T CA -0.897 61.219 62.100 0.027 0.000 1.012 32 T CB 1.773 70.615 68.868 -0.044 0.000 1.221 32 T HN 0.626 nan 8.240 nan 0.000 0.499 33 S N -0.116 115.574 115.700 -0.016 0.000 2.548 33 S HA 0.666 5.139 4.470 0.005 0.000 0.276 33 S C -1.131 173.434 174.600 -0.058 0.000 1.129 33 S CA -0.815 57.400 58.200 0.026 0.000 0.931 33 S CB 2.174 65.415 63.200 0.068 0.000 1.068 33 S HN 1.020 nan 8.310 nan 0.000 0.480 34 E N 2.007 122.187 120.200 -0.035 0.000 2.675 34 E HA 0.486 4.839 4.350 0.005 0.000 0.236 34 E C 0.720 177.313 176.600 -0.012 0.000 1.059 34 E CA 0.083 56.449 56.400 -0.058 0.000 0.775 34 E CB 0.294 29.909 29.700 -0.141 0.000 1.356 34 E HN 1.298 nan 8.360 nan 0.000 0.403 35 G N 4.919 113.695 108.800 -0.039 0.000 2.650 35 G HA2 -0.307 3.656 3.960 0.005 0.000 0.264 35 G HA3 -0.307 3.656 3.960 0.005 0.000 0.264 35 G C 0.453 175.311 174.900 -0.070 0.000 1.263 35 G CA 0.169 45.218 45.100 -0.084 0.000 0.960 35 G HN 0.552 nan 8.290 nan 0.000 0.548 36 N N 0.832 119.435 118.700 -0.161 0.000 2.214 36 N HA 0.248 4.991 4.740 0.005 0.000 0.214 36 N C -0.248 175.330 175.510 0.114 0.000 1.132 36 N CA 0.206 53.215 53.050 -0.068 0.000 0.856 36 N CB 0.511 38.931 38.487 -0.113 0.000 1.020 36 N HN 0.563 nan 8.380 nan 0.000 0.509 37 Y N 0.278 120.661 120.300 0.139 0.000 2.419 37 Y HA 0.478 5.031 4.550 0.005 0.000 0.328 37 Y C 0.179 176.244 175.900 0.276 0.000 1.162 37 Y CA -0.942 57.285 58.100 0.212 0.000 1.174 37 Y CB 2.053 40.723 38.460 0.349 0.000 1.228 37 Y HN -0.245 nan 8.280 nan 0.000 0.473 38 L N 2.844 124.310 121.223 0.405 0.000 2.356 38 L HA 0.374 4.717 4.340 0.005 0.000 0.277 38 L C -1.639 175.422 176.870 0.319 0.000 0.996 38 L CA -0.931 54.113 54.840 0.340 0.000 0.822 38 L CB 1.364 43.538 42.059 0.192 0.000 1.256 38 L HN 0.633 nan 8.230 nan 0.000 0.413 39 Y N 4.893 125.226 120.300 0.056 0.000 2.717 39 Y HA 0.344 4.897 4.550 0.005 0.000 0.329 39 Y C -0.381 175.525 175.900 0.011 0.000 1.017 39 Y CA -0.977 57.138 58.100 0.025 0.000 1.275 39 Y CB 0.728 39.204 38.460 0.027 0.000 1.109 39 Y HN 0.305 nan 8.280 nan 0.000 0.511 40 L N 6.699 127.970 121.223 0.079 0.000 2.281 40 L HA 0.400 4.743 4.340 0.005 0.000 0.285 40 L C -2.204 174.677 176.870 0.017 0.000 1.074 40 L CA -1.982 52.884 54.840 0.043 0.000 0.817 40 L CB 0.550 42.607 42.059 -0.003 0.000 1.168 40 L HN 0.305 nan 8.230 nan 0.000 0.434 41 P HA 0.207 nan 4.420 nan 0.000 0.286 41 P C -0.245 177.058 177.300 0.005 0.000 1.321 41 P CA -0.155 62.950 63.100 0.009 0.000 0.790 41 P CB 1.231 32.950 31.700 0.031 0.000 0.897 42 I N 3.198 123.751 120.570 -0.030 0.000 2.934 42 I HA 0.191 4.364 4.170 0.005 0.000 0.315 42 I C 1.371 177.478 176.117 -0.017 0.000 0.997 42 I CA -0.936 60.344 61.300 -0.034 0.000 1.184 42 I CB 1.717 39.671 38.000 -0.075 0.000 1.400 42 I HN 0.225 nan 8.210 nan 0.000 0.549 43 K N 1.354 121.747 120.400 -0.011 0.000 1.995 43 K HA 0.012 4.335 4.320 0.005 0.000 0.217 43 K C -0.611 175.983 176.600 -0.009 0.000 1.030 43 K CA 1.229 57.518 56.287 0.003 0.000 0.971 43 K CB -0.060 32.443 32.500 0.004 0.000 0.775 43 K HN 0.687 nan 8.250 nan 0.000 0.446 44 D N -1.614 118.778 120.400 -0.014 0.000 2.712 44 D HA 0.232 4.875 4.640 0.005 0.000 0.231 44 D C -2.215 174.078 176.300 -0.012 0.000 1.105 44 D CA -0.390 53.602 54.000 -0.013 0.000 0.762 44 D CB 1.216 42.012 40.800 -0.007 0.000 2.410 44 D HN 0.071 nan 8.370 nan 0.000 0.467 45 V N 0.280 120.189 119.914 -0.010 0.000 2.751 45 V HA 0.318 4.441 4.120 0.005 0.000 0.241 45 V C -0.950 175.147 176.094 0.005 0.000 1.851 45 V CA -0.811 61.487 62.300 -0.004 0.000 0.806 45 V CB 0.403 32.221 31.823 -0.010 0.000 1.294 45 V HN 0.843 nan 8.190 nan 0.000 0.509 46 D N 2.135 122.541 120.400 0.011 0.000 2.795 46 D HA -0.059 4.584 4.640 0.005 0.000 0.221 46 D C 1.092 177.418 176.300 0.044 0.000 1.108 46 D CA 0.900 54.913 54.000 0.022 0.000 0.832 46 D CB 0.639 41.448 40.800 0.016 0.000 1.183 46 D HN 1.063 nan 8.370 nan 0.000 0.503 47 E N 0.950 121.196 120.200 0.077 0.000 2.482 47 E HA -0.188 4.165 4.350 0.005 0.000 0.200 47 E C 0.000 176.687 176.600 0.144 0.000 1.147 47 E CA 0.264 56.764 56.400 0.167 0.000 0.912 47 E CB -0.192 29.669 29.700 0.269 0.000 0.938 47 E HN 0.469 nan 8.360 nan 0.000 0.519 48 D N 1.316 121.758 120.400 0.071 0.000 2.240 48 D HA -0.031 4.612 4.640 0.005 0.000 0.206 48 D C 2.117 178.445 176.300 0.047 0.000 0.963 48 D CA 0.921 54.950 54.000 0.047 0.000 0.863 48 D CB 0.079 40.892 40.800 0.022 0.000 0.973 48 D HN 0.547 nan 8.370 nan 0.000 0.501 49 I N -2.227 118.366 120.570 0.038 0.000 3.427 49 I HA 0.084 4.257 4.170 0.005 0.000 0.288 49 I C 1.931 178.062 176.117 0.023 0.000 1.249 49 I CA 0.250 61.564 61.300 0.023 0.000 1.421 49 I CB -0.071 37.934 38.000 0.008 0.000 1.086 49 I HN -0.172 nan 8.210 nan 0.000 0.448 50 L N 0.985 122.233 121.223 0.042 0.000 2.209 50 L HA 0.077 4.420 4.340 0.005 0.000 0.207 50 L C 2.267 179.205 176.870 0.113 0.000 1.094 50 L CA 0.901 55.740 54.840 -0.002 0.000 0.790 50 L CB -0.251 41.765 42.059 -0.072 0.000 0.932 50 L HN 0.151 nan 8.230 nan 0.000 0.447 51 K N -0.393 120.155 120.400 0.246 0.000 2.555 51 K HA -0.047 4.276 4.320 0.005 0.000 0.193 51 K C 1.865 178.539 176.600 0.124 0.000 1.032 51 K CA 1.072 57.521 56.287 0.270 0.000 1.004 51 K CB 0.182 32.761 32.500 0.132 0.000 0.804 51 K HN 0.357 nan 8.250 nan 0.000 0.496 52 S N -0.080 115.664 115.700 0.075 0.000 2.599 52 S HA 0.019 4.492 4.470 0.005 0.000 0.236 52 S C 1.819 176.430 174.600 0.018 0.000 1.077 52 S CA -0.305 57.916 58.200 0.036 0.000 0.906 52 S CB -0.427 62.786 63.200 0.023 0.000 0.804 52 S HN 0.316 nan 8.310 nan 0.000 0.497 53 I N 0.897 121.469 120.570 0.004 0.000 3.083 53 I HA 0.194 4.367 4.170 0.005 0.000 0.273 53 I C 0.159 176.263 176.117 -0.022 0.000 1.297 53 I CA 0.013 61.303 61.300 -0.015 0.000 1.452 53 I CB -0.802 37.178 38.000 -0.034 0.000 1.078 53 I HN 0.288 nan 8.210 nan 0.000 0.484 54 L N -1.257 119.960 121.223 -0.009 0.000 2.397 54 L HA 0.569 4.912 4.340 0.005 0.000 0.251 54 L C -0.209 176.675 176.870 0.022 0.000 1.064 54 L CA -0.727 54.106 54.840 -0.013 0.000 0.859 54 L CB 0.936 42.960 42.059 -0.057 0.000 1.468 54 L HN 0.018 nan 8.230 nan 0.000 0.411 55 N N -0.462 118.244 118.700 0.010 0.000 2.166 55 N HA 0.275 5.018 4.740 0.005 0.000 0.213 55 N C 0.104 175.618 175.510 0.008 0.000 1.222 55 N CA -0.026 53.034 53.050 0.017 0.000 0.900 55 N CB 0.223 38.714 38.487 0.007 0.000 1.055 55 N HN 0.763 nan 8.380 nan 0.000 0.515 56 I N -0.707 119.850 120.570 -0.022 0.000 2.662 56 I HA 0.343 4.516 4.170 0.005 0.000 0.291 56 I C 0.632 176.773 176.117 0.040 0.000 1.046 56 I CA -1.047 60.203 61.300 -0.082 0.000 1.361 56 I CB 0.897 38.673 38.000 -0.372 0.000 1.429 56 I HN 0.010 nan 8.210 nan 0.000 0.558 57 E N 4.738 124.928 120.200 -0.015 0.000 2.376 57 E HA 0.431 4.784 4.350 0.005 0.000 0.254 57 E C -0.747 175.882 176.600 0.048 0.000 1.213 57 E CA -0.106 56.242 56.400 -0.086 0.000 0.945 57 E CB 1.299 30.919 29.700 -0.134 0.000 1.057 57 E HN 0.828 nan 8.360 nan 0.000 0.479 58 F N -2.622 117.260 119.950 -0.115 0.000 4.179 58 F HA 0.630 5.160 4.527 0.005 0.000 0.331 58 F C -0.956 174.754 175.800 -0.150 0.000 1.020 58 F CA -0.954 56.960 58.000 -0.144 0.000 0.825 58 F CB 0.872 39.785 39.000 -0.145 0.000 1.815 58 F HN 0.567 nan 8.300 nan 0.000 0.499 59 E N -0.143 120.200 120.200 0.238 0.000 2.403 59 E HA 0.479 4.832 4.350 0.005 0.000 0.280 59 E C -2.227 174.469 176.600 0.160 0.000 1.101 59 E CA -0.746 55.687 56.400 0.055 0.000 0.856 59 E CB 2.380 32.014 29.700 -0.109 0.000 1.303 59 E HN 0.720 nan 8.360 nan 0.000 0.441 60 L N 2.771 124.033 121.223 0.065 0.000 2.356 60 L HA 0.400 4.743 4.340 0.005 0.000 0.264 60 L C -0.672 176.182 176.870 -0.027 0.000 1.029 60 L CA -0.764 54.093 54.840 0.028 0.000 0.897 60 L CB 1.249 43.341 42.059 0.054 0.000 1.256 60 L HN 0.197 nan 8.230 nan 0.000 0.444 61 V N 1.224 121.096 119.914 -0.069 0.000 2.432 61 V HA 0.217 4.340 4.120 0.005 0.000 0.275 61 V C -0.076 176.008 176.094 -0.017 0.000 1.043 61 V CA -0.638 61.633 62.300 -0.048 0.000 0.925 61 V CB 1.550 33.327 31.823 -0.077 0.000 0.985 61 V HN 0.501 nan 8.190 nan 0.000 0.466 62 D N 4.954 125.351 120.400 -0.004 0.000 2.396 62 D HA 0.335 4.978 4.640 0.005 0.000 0.225 62 D C -0.136 176.167 176.300 0.004 0.000 1.121 62 D CA -0.159 53.834 54.000 -0.012 0.000 0.853 62 D CB 1.942 42.731 40.800 -0.018 0.000 1.043 62 D HN 0.485 nan 8.370 nan 0.000 0.500 63 K N 1.379 121.780 120.400 0.003 0.000 2.258 63 K HA 0.276 4.599 4.320 0.005 0.000 0.236 63 K C 0.452 177.029 176.600 -0.038 0.000 1.008 63 K CA -0.649 55.646 56.287 0.013 0.000 0.869 63 K CB 2.120 34.663 32.500 0.071 0.000 1.171 63 K HN 0.183 nan 8.250 nan 0.000 0.447 64 E N 0.670 120.856 120.200 -0.022 0.000 2.766 64 E HA 0.005 4.358 4.350 0.005 0.000 0.261 64 E C -0.243 176.332 176.600 -0.043 0.000 1.427 64 E CA -0.407 55.977 56.400 -0.028 0.000 1.085 64 E CB 0.269 29.968 29.700 -0.002 0.000 1.074 64 E HN 0.316 nan 8.360 nan 0.000 0.651 65 L N 0.924 122.153 121.223 0.010 0.000 2.281 65 L HA 0.187 4.530 4.340 0.005 0.000 0.285 65 L C 0.381 177.318 176.870 0.112 0.000 1.074 65 L CA -0.115 54.783 54.840 0.097 0.000 0.817 65 L CB 0.475 42.644 42.059 0.183 0.000 1.168 65 L HN 0.535 nan 8.230 nan 0.000 0.434 66 E N 2.656 122.948 120.200 0.155 0.000 2.476 66 E HA 0.029 4.382 4.350 0.005 0.000 0.196 66 E C -0.271 176.400 176.600 0.117 0.000 1.029 66 E CA -0.105 56.359 56.400 0.107 0.000 0.896 66 E CB -0.162 29.586 29.700 0.080 0.000 1.012 66 E HN 0.859 nan 8.360 nan 0.000 0.475 67 E N 0.720 121.019 120.200 0.164 0.000 7.578 67 E HA -0.251 4.102 4.350 0.005 0.000 0.461 67 E C -0.651 175.960 176.600 0.018 0.000 0.548 67 E CA 0.487 56.926 56.400 0.064 0.000 0.987 67 E CB -0.370 29.349 29.700 0.031 0.000 0.952 67 E HN 0.024 nan 8.360 nan 0.000 0.366 68 K N 2.209 122.573 120.400 -0.059 0.000 2.376 68 K HA 0.369 4.692 4.320 0.005 0.000 0.257 68 K C -0.978 175.589 176.600 -0.055 0.000 0.939 68 K CA -1.026 55.230 56.287 -0.052 0.000 0.809 68 K CB 1.719 34.172 32.500 -0.080 0.000 1.121 68 K HN 0.458 nan 8.250 nan 0.000 0.425 69 K N 3.430 123.812 120.400 -0.030 0.000 2.436 69 K HA 0.131 4.454 4.320 0.005 0.000 0.275 69 K C -0.208 176.373 176.600 -0.032 0.000 0.999 69 K CA -0.240 56.031 56.287 -0.027 0.000 0.980 69 K CB 0.224 32.715 32.500 -0.015 0.000 0.919 69 K HN 0.670 nan 8.250 nan 0.000 0.484 70 I N 7.292 127.843 120.570 -0.031 0.000 2.517 70 I HA -0.052 4.121 4.170 0.005 0.000 0.285 70 I C 1.074 177.179 176.117 -0.019 0.000 1.106 70 I CA -0.221 61.061 61.300 -0.030 0.000 1.402 70 I CB 0.227 38.211 38.000 -0.028 0.000 1.399 70 I HN 0.718 nan 8.210 nan 0.000 0.535 71 I N 5.001 125.561 120.570 -0.017 0.000 2.102 71 I HA -0.018 4.155 4.170 0.005 0.000 0.228 71 I C 0.951 177.066 176.117 -0.003 0.000 1.057 71 I CA 1.021 62.316 61.300 -0.009 0.000 1.334 71 I CB -1.520 36.476 38.000 -0.007 0.000 1.096 71 I HN 0.471 nan 8.210 nan 0.000 0.396 72 K N 1.656 122.056 120.400 -0.001 0.000 2.098 72 K HA 0.316 4.639 4.320 0.005 0.000 0.257 72 K C -0.311 176.293 176.600 0.006 0.000 0.999 72 K CA -0.394 55.897 56.287 0.006 0.000 0.924 72 K CB 0.825 33.332 32.500 0.011 0.000 1.028 72 K HN 0.251 nan 8.250 nan 0.000 0.466 73 K N 2.707 123.116 120.400 0.014 0.000 2.095 73 K HA 0.381 4.704 4.320 0.005 0.000 0.252 73 K C -2.080 174.535 176.600 0.024 0.000 0.977 73 K CA -1.809 54.488 56.287 0.016 0.000 0.900 73 K CB 0.877 33.390 32.500 0.023 0.000 1.060 73 K HN 0.643 nan 8.250 nan 0.000 0.449 74 P HA 0.079 nan 4.420 nan 0.000 0.277 74 P C -0.416 176.918 177.300 0.057 0.000 1.276 74 P CA -0.401 62.716 63.100 0.029 0.000 0.788 74 P CB 0.561 32.268 31.700 0.012 0.000 1.114 75 S N -0.840 114.901 115.700 0.068 0.000 2.646 75 S HA 0.191 4.664 4.470 0.005 0.000 0.276 75 S C 0.836 175.529 174.600 0.156 0.000 1.222 75 S CA -0.474 57.800 58.200 0.123 0.000 1.014 75 S CB 0.187 63.459 63.200 0.120 0.000 0.991 75 S HN 0.459 nan 8.310 nan 0.000 0.533 76 F N 2.898 122.893 119.950 0.075 0.000 2.102 76 F HA -0.103 4.427 4.527 0.005 0.000 0.298 76 F C 2.495 178.353 175.800 0.097 0.000 1.105 76 F CA 1.892 59.935 58.000 0.072 0.000 1.239 76 F CB -0.162 38.876 39.000 0.063 0.000 0.991 76 F HN 0.630 nan 8.300 nan 0.000 0.474 77 R N 0.528 121.154 120.500 0.210 0.000 2.083 77 R HA -0.211 4.132 4.340 0.005 0.000 0.237 77 R C 2.221 178.510 176.300 -0.017 0.000 1.137 77 R CA 2.115 58.260 56.100 0.074 0.000 0.951 77 R CB -0.644 29.746 30.300 0.151 0.000 0.851 77 R HN 0.434 nan 8.270 nan 0.000 0.434 78 E N 0.041 120.252 120.200 0.018 0.000 2.118 78 E HA -0.189 4.164 4.350 0.005 0.000 0.195 78 E C 1.989 178.559 176.600 -0.049 0.000 0.992 78 E CA 1.525 57.921 56.400 -0.006 0.000 0.804 78 E CB 0.014 29.723 29.700 0.015 0.000 0.741 78 E HN 0.456 nan 8.360 nan 0.000 0.458 79 I N 0.342 120.865 120.570 -0.079 0.000 2.429 79 I HA -0.175 3.997 4.170 0.005 0.000 0.247 79 I C 1.950 177.971 176.117 -0.160 0.000 1.099 79 I CA 0.175 61.409 61.300 -0.110 0.000 1.422 79 I CB 0.019 37.967 38.000 -0.085 0.000 1.112 79 I HN 0.133 nan 8.210 nan 0.000 0.430 80 I N 1.254 121.677 120.570 -0.246 0.000 2.248 80 I HA -0.271 3.901 4.170 0.005 0.000 0.248 80 I C 2.789 178.868 176.117 -0.064 0.000 1.107 80 I CA 1.796 63.000 61.300 -0.159 0.000 1.373 80 I CB -1.480 36.279 38.000 -0.402 0.000 1.055 80 I HN 0.297 nan 8.210 nan 0.000 0.418 81 S N 0.267 115.917 115.700 -0.084 0.000 2.447 81 S HA -0.114 4.359 4.470 0.005 0.000 0.233 81 S C 1.865 176.432 174.600 -0.056 0.000 1.006 81 S CA 0.642 58.817 58.200 -0.042 0.000 0.957 81 S CB -0.045 63.136 63.200 -0.030 0.000 0.773 81 S HN 0.227 nan 8.310 nan 0.000 0.507 82 K N 1.506 121.852 120.400 -0.091 0.000 2.166 82 K HA 0.305 4.628 4.320 0.005 0.000 0.201 82 K C 2.068 178.571 176.600 -0.162 0.000 1.052 82 K CA 0.894 57.120 56.287 -0.102 0.000 0.969 82 K CB -0.253 32.191 32.500 -0.092 0.000 0.761 82 K HN 0.457 nan 8.250 nan 0.000 0.459 83 K N -0.890 119.351 120.400 -0.265 0.000 2.137 83 K HA 0.005 4.328 4.320 0.005 0.000 0.202 83 K C 0.274 176.493 176.600 -0.635 0.000 1.052 83 K CA 0.926 56.916 56.287 -0.495 0.000 0.961 83 K CB 0.228 32.304 32.500 -0.707 0.000 0.741 83 K HN 0.044 nan 8.250 nan 0.000 0.452 84 Y N 0.398 120.659 120.300 -0.064 0.000 2.720 84 Y HA 0.280 4.833 4.550 0.005 0.000 0.277 84 Y C 1.305 177.180 175.900 -0.041 0.000 1.144 84 Y CA -0.612 57.457 58.100 -0.050 0.000 1.221 84 Y CB 0.237 38.663 38.460 -0.057 0.000 1.163 84 Y HN 0.014 nan 8.280 nan 0.000 0.537 85 R N 1.311 121.828 120.500 0.028 0.000 2.140 85 R HA -0.276 4.067 4.340 0.005 0.000 0.250 85 R C 2.372 178.695 176.300 0.037 0.000 1.150 85 R CA 2.187 58.300 56.100 0.022 0.000 0.966 85 R CB 0.001 30.296 30.300 -0.008 0.000 0.869 85 R HN 0.259 nan 8.270 nan 0.000 0.445 86 K N 0.409 120.834 120.400 0.043 0.000 1.987 86 K HA -0.203 4.120 4.320 0.005 0.000 0.216 86 K C 1.779 178.405 176.600 0.044 0.000 1.051 86 K CA 2.153 58.463 56.287 0.039 0.000 0.942 86 K CB -0.233 32.292 32.500 0.042 0.000 0.722 86 K HN 0.407 nan 8.250 nan 0.000 0.444 87 E N 0.532 120.772 120.200 0.066 0.000 2.265 87 E HA -0.187 4.166 4.350 0.005 0.000 0.196 87 E C 2.204 178.824 176.600 0.033 0.000 0.996 87 E CA 0.911 57.336 56.400 0.042 0.000 0.832 87 E CB -0.399 29.318 29.700 0.029 0.000 0.756 87 E HN 0.469 nan 8.360 nan 0.000 0.491 88 I N 1.578 122.175 120.570 0.046 0.000 2.333 88 I HA -0.181 3.992 4.170 0.005 0.000 0.246 88 I C 1.360 177.490 176.117 0.023 0.000 1.106 88 I CA 1.045 62.365 61.300 0.034 0.000 1.411 88 I CB -0.054 37.967 38.000 0.036 0.000 1.082 88 I HN -0.113 nan 8.210 nan 0.000 0.420 89 D N 0.831 121.244 120.400 0.022 0.000 2.392 89 D HA -0.124 4.519 4.640 0.005 0.000 0.228 89 D C 1.398 177.706 176.300 0.013 0.000 1.003 89 D CA 0.857 54.866 54.000 0.015 0.000 0.917 89 D CB -0.017 40.791 40.800 0.013 0.000 0.890 89 D HN 0.454 nan 8.370 nan 0.000 0.532 90 E N -0.857 119.351 120.200 0.014 0.000 2.498 90 E HA 0.220 4.573 4.350 0.005 0.000 0.203 90 E C 0.859 177.463 176.600 0.007 0.000 1.013 90 E CA -0.011 56.395 56.400 0.010 0.000 0.927 90 E CB 0.801 30.508 29.700 0.010 0.000 1.012 90 E HN 0.098 nan 8.360 nan 0.000 0.482 91 G N 2.222 111.028 108.800 0.009 0.000 2.338 91 G HA2 -0.263 3.700 3.960 0.005 0.000 0.296 91 G HA3 -0.263 3.700 3.960 0.005 0.000 0.296 91 G C 0.465 175.368 174.900 0.005 0.000 1.040 91 G CA 0.293 45.398 45.100 0.008 0.000 1.004 91 G HN 0.300 nan 8.290 nan 0.000 0.509 92 L N -1.069 120.156 121.223 0.003 0.000 2.906 92 L HA 0.513 4.856 4.340 0.005 0.000 0.255 92 L C 0.734 177.596 176.870 -0.013 0.000 1.166 92 L CA 0.080 54.916 54.840 -0.006 0.000 0.977 92 L CB 0.266 42.319 42.059 -0.011 0.000 1.313 92 L HN 0.307 nan 8.230 nan 0.000 0.549 93 I N -1.193 119.377 120.570 0.001 0.000 2.743 93 I HA 0.157 4.330 4.170 0.005 0.000 0.292 93 I C -0.632 175.514 176.117 0.050 0.000 1.343 93 I CA -0.248 61.058 61.300 0.010 0.000 1.038 93 I CB 2.583 40.566 38.000 -0.029 0.000 1.311 93 I HN -0.219 nan 8.210 nan 0.000 0.426 94 S N 4.664 120.421 115.700 0.094 0.000 2.489 94 S HA 0.560 5.033 4.470 0.005 0.000 0.291 94 S C 0.589 175.322 174.600 0.220 0.000 1.151 94 S CA -0.571 57.703 58.200 0.123 0.000 1.082 94 S CB 1.015 64.282 63.200 0.112 0.000 1.019 94 S HN 0.595 nan 8.310 nan 0.000 0.492 95 L N 3.076 124.409 121.223 0.184 0.000 2.591 95 L HA 0.217 4.560 4.340 0.005 0.000 0.228 95 L C 0.599 177.670 176.870 0.336 0.000 1.133 95 L CA 0.115 55.105 54.840 0.251 0.000 0.880 95 L CB 0.091 42.225 42.059 0.125 0.000 1.033 95 L HN 0.434 nan 8.230 nan 0.000 0.450 96 S N -0.606 115.229 115.700 0.225 0.000 2.549 96 S HA 0.659 5.132 4.470 0.005 0.000 0.297 96 S C -0.961 173.714 174.600 0.126 0.000 1.115 96 S CA -0.398 57.853 58.200 0.084 0.000 1.059 96 S CB 1.473 64.674 63.200 0.002 0.000 1.046 96 S HN 0.225 nan 8.310 nan 0.000 0.506 97 Y N -0.595 119.710 120.300 0.009 0.000 2.624 97 Y HA 0.693 5.246 4.550 0.005 0.000 0.334 97 Y C -1.570 174.300 175.900 -0.049 0.000 1.155 97 Y CA -1.420 56.649 58.100 -0.050 0.000 1.046 97 Y CB 0.616 38.970 38.460 -0.177 0.000 1.316 97 Y HN 0.584 nan 8.280 nan 0.000 0.457 98 D N 0.619 121.060 120.400 0.068 0.000 2.423 98 D HA 0.576 5.219 4.640 0.005 0.000 0.235 98 D C -1.050 175.347 176.300 0.160 0.000 1.011 98 D CA -0.949 53.051 54.000 0.001 0.000 0.963 98 D CB 2.206 42.974 40.800 -0.053 0.000 1.349 98 D HN 0.966 nan 8.370 nan 0.000 0.508 99 V N -1.628 118.356 119.914 0.117 0.000 2.409 99 V HA 0.616 4.739 4.120 0.005 0.000 0.290 99 V C -0.666 175.489 176.094 0.102 0.000 1.017 99 V CA -0.926 61.456 62.300 0.136 0.000 0.841 99 V CB 1.209 33.138 31.823 0.176 0.000 1.003 99 V HN 0.438 nan 8.190 nan 0.000 0.426 100 V N 6.577 126.527 119.914 0.061 0.000 2.333 100 V HA 0.800 4.923 4.120 0.005 0.000 0.274 100 V C 1.370 177.522 176.094 0.096 0.000 1.028 100 V CA 1.074 63.394 62.300 0.033 0.000 0.851 100 V CB 0.121 31.942 31.823 -0.003 0.000 1.000 100 V HN 1.664 nan 8.190 nan 0.000 0.456 101 G N 5.406 114.385 108.800 0.299 0.000 2.574 101 G HA2 -0.293 3.670 3.960 0.005 0.000 0.301 101 G HA3 -0.293 3.670 3.960 0.005 0.000 0.301 101 G C 0.401 175.336 174.900 0.058 0.000 1.166 101 G CA 0.510 45.682 45.100 0.119 0.000 0.971 101 G HN 0.968 nan 8.290 nan 0.000 0.542 102 D N 0.835 121.243 120.400 0.013 0.000 2.593 102 D HA 0.370 5.013 4.640 0.005 0.000 0.241 102 D C 0.618 176.921 176.300 0.005 0.000 1.257 102 D CA -0.095 53.907 54.000 0.004 0.000 0.828 102 D CB -0.287 40.504 40.800 -0.016 0.000 1.049 102 D HN 0.579 nan 8.370 nan 0.000 0.490 103 L N 0.618 121.855 121.223 0.024 0.000 2.342 103 L HA 0.629 4.972 4.340 0.005 0.000 0.271 103 L C 0.067 176.965 176.870 0.046 0.000 1.008 103 L CA -1.495 53.374 54.840 0.048 0.000 0.818 103 L CB 2.173 44.261 42.059 0.049 0.000 1.296 103 L HN -0.077 nan 8.230 nan 0.000 0.427 104 V N 0.245 120.189 119.914 0.051 0.000 2.815 104 V HA 0.687 4.810 4.120 0.005 0.000 0.314 104 V C -0.617 175.523 176.094 0.076 0.000 1.064 104 V CA -0.552 61.759 62.300 0.020 0.000 0.952 104 V CB 2.229 33.955 31.823 -0.162 0.000 1.020 104 V HN 0.626 nan 8.190 nan 0.000 0.439 105 I N 4.576 125.193 120.570 0.079 0.000 2.468 105 I HA 0.515 4.688 4.170 0.005 0.000 0.285 105 I C -0.410 175.761 176.117 0.089 0.000 1.039 105 I CA -0.323 61.033 61.300 0.093 0.000 1.074 105 I CB 1.732 39.768 38.000 0.061 0.000 1.228 105 I HN 0.525 nan 8.210 nan 0.000 0.436 106 L N 5.011 126.274 121.223 0.066 0.000 2.331 106 L HA 0.587 4.930 4.340 0.005 0.000 0.268 106 L C -0.304 176.617 176.870 0.084 0.000 1.015 106 L CA -0.924 53.965 54.840 0.081 0.000 0.807 106 L CB 1.155 43.247 42.059 0.055 0.000 1.293 106 L HN 0.518 nan 8.230 nan 0.000 0.451 107 Q N 2.172 122.031 119.800 0.097 0.000 2.357 107 Q HA 0.617 4.960 4.340 0.005 0.000 0.266 107 Q C -1.293 174.741 176.000 0.056 0.000 1.021 107 Q CA -0.207 55.635 55.803 0.065 0.000 0.784 107 Q CB 2.310 31.080 28.738 0.054 0.000 1.243 107 Q HN 0.456 nan 8.270 nan 0.000 0.465 108 I N 0.847 121.435 120.570 0.031 0.000 2.499 108 I HA 0.242 4.415 4.170 0.005 0.000 0.288 108 I C 0.088 176.203 176.117 -0.003 0.000 1.048 108 I CA -0.738 60.565 61.300 0.004 0.000 1.062 108 I CB 2.168 40.159 38.000 -0.015 0.000 1.238 108 I HN 0.390 nan 8.210 nan 0.000 0.426 109 S N 2.921 118.614 115.700 -0.011 0.000 2.579 109 S HA 0.016 4.489 4.470 0.005 0.000 0.275 109 S C 1.009 175.602 174.600 -0.012 0.000 1.345 109 S CA -0.183 58.012 58.200 -0.009 0.000 1.031 109 S CB 0.603 63.797 63.200 -0.010 0.000 0.892 109 S HN 0.614 nan 8.310 nan 0.000 0.529 110 D N 2.674 123.070 120.400 -0.006 0.000 2.190 110 D HA -0.107 4.536 4.640 0.005 0.000 0.200 110 D C 1.687 177.982 176.300 -0.009 0.000 0.992 110 D CA 1.393 55.390 54.000 -0.005 0.000 0.854 110 D CB -0.129 40.671 40.800 -0.001 0.000 0.936 110 D HN 0.624 nan 8.370 nan 0.000 0.462 111 E N 0.210 120.405 120.200 -0.009 0.000 2.097 111 E HA -0.088 4.265 4.350 0.005 0.000 0.196 111 E C 0.578 177.169 176.600 -0.016 0.000 1.000 111 E CA 0.159 56.553 56.400 -0.010 0.000 0.804 111 E CB -0.124 29.571 29.700 -0.008 0.000 0.740 111 E HN 0.058 nan 8.360 nan 0.000 0.454 112 V N 3.591 123.489 119.914 -0.027 0.000 2.486 112 V HA -0.112 4.011 4.120 0.005 0.000 0.290 112 V C -0.293 175.780 176.094 -0.035 0.000 0.991 112 V CA 0.172 62.446 62.300 -0.043 0.000 1.142 112 V CB -0.597 31.180 31.823 -0.077 0.000 0.926 112 V HN 0.200 nan 8.190 nan 0.000 0.472 113 D N 4.751 125.136 120.400 -0.025 0.000 2.629 113 D HA -0.059 4.584 4.640 0.005 0.000 0.228 113 D C 1.499 177.785 176.300 -0.022 0.000 1.127 113 D CA 0.232 54.222 54.000 -0.016 0.000 0.855 113 D CB 0.567 41.363 40.800 -0.007 0.000 1.180 113 D HN 0.727 nan 8.370 nan 0.000 0.484 114 E N 2.375 122.566 120.200 -0.015 0.000 2.187 114 E HA -0.329 4.023 4.350 0.005 0.000 0.199 114 E C 1.424 178.015 176.600 -0.016 0.000 1.004 114 E CA 1.242 57.633 56.400 -0.015 0.000 0.813 114 E CB -0.151 29.545 29.700 -0.007 0.000 0.736 114 E HN 0.285 nan 8.360 nan 0.000 0.468 115 K N 1.051 121.445 120.400 -0.010 0.000 2.296 115 K HA 0.120 4.443 4.320 0.005 0.000 0.200 115 K C 2.018 178.615 176.600 -0.005 0.000 1.048 115 K CA 0.570 56.855 56.287 -0.004 0.000 0.966 115 K CB -0.110 32.393 32.500 0.004 0.000 0.754 115 K HN 0.255 nan 8.250 nan 0.000 0.466 116 I N -0.217 120.342 120.570 -0.017 0.000 2.852 116 I HA -0.072 4.101 4.170 0.005 0.000 0.264 116 I C 1.809 177.876 176.117 -0.082 0.000 1.179 116 I CA 0.292 61.573 61.300 -0.032 0.000 1.480 116 I CB -0.062 37.911 38.000 -0.046 0.000 1.111 116 I HN 0.064 nan 8.210 nan 0.000 0.441 117 R N 1.239 121.693 120.500 -0.075 0.000 2.081 117 R HA -0.118 4.225 4.340 0.005 0.000 0.235 117 R C 2.132 178.397 176.300 -0.057 0.000 1.131 117 R CA 1.017 57.070 56.100 -0.077 0.000 0.960 117 R CB -0.261 30.006 30.300 -0.055 0.000 0.856 117 R HN 0.257 nan 8.270 nan 0.000 0.436 118 K N 0.780 121.153 120.400 -0.045 0.000 2.148 118 K HA -0.098 4.225 4.320 0.005 0.000 0.204 118 K C 1.806 178.400 176.600 -0.011 0.000 1.050 118 K CA 0.985 57.247 56.287 -0.041 0.000 0.942 118 K CB -0.006 32.474 32.500 -0.032 0.000 0.724 118 K HN 0.243 nan 8.250 nan 0.000 0.446 119 E N 0.916 121.121 120.200 0.008 0.000 2.152 119 E HA -0.049 4.304 4.350 0.005 0.000 0.192 119 E C 2.225 178.875 176.600 0.082 0.000 0.983 119 E CA 0.640 57.071 56.400 0.053 0.000 0.818 119 E CB -0.236 29.518 29.700 0.091 0.000 0.758 119 E HN 0.346 nan 8.360 nan 0.000 0.467 120 I N 0.782 121.375 120.570 0.038 0.000 2.233 120 I HA -0.119 4.054 4.170 0.005 0.000 0.243 120 I C 2.500 178.692 176.117 0.124 0.000 1.093 120 I CA 1.177 62.523 61.300 0.077 0.000 1.380 120 I CB -0.541 37.430 38.000 -0.049 0.000 1.067 120 I HN 0.097 nan 8.210 nan 0.000 0.413 121 G N 0.291 109.114 108.800 0.038 0.000 2.440 121 G HA2 -0.219 3.744 3.960 0.005 0.000 0.218 121 G HA3 -0.219 3.744 3.960 0.005 0.000 0.218 121 G C 1.543 176.470 174.900 0.046 0.000 1.154 121 G CA 0.511 45.609 45.100 -0.002 0.000 0.767 121 G HN 0.242 nan 8.290 nan 0.000 0.552 122 E N -0.329 119.902 120.200 0.051 0.000 2.338 122 E HA -0.001 4.352 4.350 0.005 0.000 0.197 122 E C 2.158 178.806 176.600 0.081 0.000 1.007 122 E CA 0.253 56.696 56.400 0.070 0.000 0.849 122 E CB 0.075 29.792 29.700 0.028 0.000 0.774 122 E HN 0.396 nan 8.360 nan 0.000 0.506 123 L N -0.673 120.622 121.223 0.121 0.000 2.529 123 L HA 0.213 4.556 4.340 0.005 0.000 0.223 123 L C 1.706 178.708 176.870 0.220 0.000 1.113 123 L CA 0.766 55.693 54.840 0.145 0.000 0.861 123 L CB 0.009 42.167 42.059 0.165 0.000 1.012 123 L HN -0.051 nan 8.230 nan 0.000 0.461 124 A N -1.964 120.988 122.820 0.220 0.000 2.063 124 A HA -0.069 4.254 4.320 0.005 0.000 0.211 124 A C 2.163 179.776 177.584 0.048 0.000 1.177 124 A CA 0.547 52.644 52.037 0.101 0.000 0.759 124 A CB -0.714 18.160 19.000 -0.210 0.000 0.857 124 A HN 0.526 nan 8.150 nan 0.000 0.468 125 Y N 0.280 120.540 120.300 -0.066 0.000 2.314 125 Y HA -0.127 4.425 4.550 0.004 0.000 0.293 125 Y C 2.328 178.208 175.900 -0.035 0.000 1.129 125 Y CA 1.575 59.634 58.100 -0.068 0.000 1.201 125 Y CB 0.038 38.459 38.460 -0.066 0.000 0.999 125 Y HN 0.312 nan 8.280 nan 0.000 0.541 126 K N 0.472 120.923 120.400 0.086 0.000 2.076 126 K HA -0.036 4.287 4.320 0.005 0.000 0.204 126 K C 1.629 178.254 176.600 0.042 0.000 1.051 126 K CA 0.837 57.114 56.287 -0.017 0.000 0.949 126 K CB -0.020 32.455 32.500 -0.042 0.000 0.726 126 K HN 0.328 nan 8.250 nan 0.000 0.443 127 L N 0.964 122.236 121.223 0.081 0.000 2.591 127 L HA 0.239 4.582 4.340 0.005 0.000 0.228 127 L C 0.047 176.955 176.870 0.063 0.000 1.133 127 L CA 0.050 54.943 54.840 0.089 0.000 0.880 127 L CB 0.346 42.498 42.059 0.155 0.000 1.033 127 L HN 0.111 nan 8.230 nan 0.000 0.450 128 I N -0.522 120.060 120.570 0.020 0.000 2.533 128 I HA 0.295 4.468 4.170 0.005 0.000 0.290 128 I C -2.356 173.766 176.117 0.009 0.000 1.056 128 I CA -2.064 59.218 61.300 -0.030 0.000 1.057 128 I CB 2.179 40.039 38.000 -0.234 0.000 1.240 128 I HN -0.283 nan 8.210 nan 0.000 0.423 129 P HA 0.022 nan 4.420 nan 0.000 0.257 129 P C -0.756 176.553 177.300 0.016 0.000 1.227 129 P CA 0.054 63.174 63.100 0.034 0.000 0.981 129 P CB -0.120 31.599 31.700 0.031 0.000 1.044 130 C N 1.734 121.045 119.300 0.020 0.000 3.284 130 C HA 0.583 5.046 4.460 0.005 0.000 0.348 130 C C 0.469 175.413 174.990 -0.076 0.000 1.448 130 C CA -0.654 58.343 59.018 -0.036 0.000 1.223 130 C CB 1.629 29.315 27.740 -0.089 0.000 1.588 130 C HN 0.313 nan 8.230 nan 0.000 0.451 131 K N -0.127 120.177 120.400 -0.159 0.000 2.477 131 K HA 0.580 4.903 4.320 0.005 0.000 0.208 131 K C 0.215 176.581 176.600 -0.389 0.000 1.117 131 K CA 0.842 56.993 56.287 -0.228 0.000 1.039 131 K CB 0.977 33.438 32.500 -0.065 0.000 0.937 131 K HN 1.373 nan 8.250 nan 0.000 0.570 132 G N -0.327 108.269 108.800 -0.341 0.000 2.703 132 G HA2 0.513 4.476 3.960 0.005 0.000 0.294 132 G HA3 0.513 4.476 3.960 0.005 0.000 0.294 132 G C -1.859 172.939 174.900 -0.170 0.000 1.451 132 G CA -0.481 44.479 45.100 -0.232 0.000 0.869 132 G HN -0.090 nan 8.290 nan 0.000 0.516 133 V N 0.988 120.740 119.914 -0.270 0.000 2.686 133 V HA 0.740 4.863 4.120 0.005 0.000 0.306 133 V C -0.971 174.943 176.094 -0.300 0.000 1.065 133 V CA -0.540 61.648 62.300 -0.187 0.000 0.894 133 V CB 1.363 33.049 31.823 -0.228 0.000 1.004 133 V HN 0.666 nan 8.190 nan 0.000 0.424 134 F N 2.432 122.322 119.950 -0.101 0.000 2.782 134 F HA 0.790 5.319 4.527 0.004 0.000 0.366 134 F C 0.212 175.986 175.800 -0.043 0.000 1.171 134 F CA -1.003 56.967 58.000 -0.050 0.000 1.064 134 F CB 1.590 40.593 39.000 0.005 0.000 1.449 134 F HN 0.328 nan 8.300 nan 0.000 0.520 135 R N 0.681 121.319 120.500 0.229 0.000 2.548 135 R HA 0.432 4.775 4.340 0.005 0.000 0.280 135 R C -1.357 175.009 176.300 0.111 0.000 1.061 135 R CA -0.800 55.369 56.100 0.116 0.000 0.915 135 R CB 1.576 31.912 30.300 0.059 0.000 1.210 135 R HN 0.684 nan 8.270 nan 0.000 0.442 136 R N 2.606 123.152 120.500 0.076 0.000 2.522 136 R HA -0.032 4.310 4.340 0.005 0.000 0.284 136 R C 0.483 176.812 176.300 0.049 0.000 1.032 136 R CA 0.229 56.362 56.100 0.055 0.000 1.049 136 R CB 0.709 31.031 30.300 0.037 0.000 0.956 136 R HN 0.409 nan 8.270 nan 0.000 0.422 137 K N 0.663 121.092 120.400 0.048 0.000 2.380 137 K HA 0.088 4.411 4.320 0.005 0.000 0.198 137 K C -0.481 176.136 176.600 0.028 0.000 1.070 137 K CA 0.218 56.529 56.287 0.039 0.000 1.040 137 K CB 0.738 33.267 32.500 0.048 0.000 0.903 137 K HN 0.619 nan 8.250 nan 0.000 0.549 138 S N -1.359 114.358 115.700 0.028 0.000 2.661 138 S HA 0.357 4.829 4.470 0.005 0.000 0.268 138 S C -0.986 173.629 174.600 0.025 0.000 1.162 138 S CA -1.022 57.192 58.200 0.023 0.000 0.817 138 S CB 0.917 64.132 63.200 0.025 0.000 1.141 138 S HN 0.207 nan 8.310 nan 0.000 0.477 139 E N 0.129 120.344 120.200 0.025 0.000 2.602 139 E HA 0.607 4.960 4.350 0.005 0.000 0.255 139 E C -0.733 175.899 176.600 0.054 0.000 1.268 139 E CA -1.144 55.273 56.400 0.028 0.000 1.007 139 E CB 0.384 30.097 29.700 0.022 0.000 1.208 139 E HN 0.399 nan 8.360 nan 0.000 0.584 140 V N 1.693 121.651 119.914 0.073 0.000 2.403 140 V HA 0.029 4.152 4.120 0.005 0.000 0.265 140 V C 0.099 176.250 176.094 0.094 0.000 1.034 140 V CA 0.133 62.495 62.300 0.103 0.000 1.036 140 V CB -0.436 31.456 31.823 0.115 0.000 1.032 140 V HN 0.491 nan 8.190 nan 0.000 0.478 141 K N 4.733 125.182 120.400 0.081 0.000 2.285 141 K HA 0.398 4.721 4.320 0.005 0.000 0.286 141 K C 1.107 177.750 176.600 0.072 0.000 1.072 141 K CA -0.069 56.259 56.287 0.068 0.000 0.913 141 K CB 1.157 33.678 32.500 0.034 0.000 1.067 141 K HN 0.867 nan 8.250 nan 0.000 0.479 142 G N 2.238 111.096 108.800 0.097 0.000 4.109 142 G HA2 -0.270 3.693 3.960 0.005 0.000 0.496 142 G HA3 -0.270 3.693 3.960 0.005 0.000 0.496 142 G C 0.454 175.371 174.900 0.028 0.000 1.341 142 G CA 0.969 46.112 45.100 0.073 0.000 0.997 142 G HN 1.017 nan 8.290 nan 0.000 0.679 143 E N -2.587 117.595 120.200 -0.030 0.000 3.125 143 E HA -0.290 4.063 4.350 0.005 0.000 0.382 143 E C 1.372 178.147 176.600 0.291 0.000 1.439 143 E CA 1.637 58.096 56.400 0.099 0.000 1.240 143 E CB -1.469 28.276 29.700 0.076 0.000 1.589 143 E HN 0.383 nan 8.360 nan 0.000 0.491 144 F N 1.973 121.911 119.950 -0.021 0.000 2.802 144 F HA 0.223 4.753 4.527 0.004 0.000 0.300 144 F C 0.922 176.742 175.800 0.033 0.000 1.168 144 F CA 1.262 59.270 58.000 0.012 0.000 1.433 144 F CB -0.236 38.782 39.000 0.029 0.000 1.115 144 F HN 0.203 nan 8.300 nan 0.000 0.582 145 R N -0.214 120.407 120.500 0.202 0.000 3.267 145 R HA -0.141 4.202 4.340 0.005 0.000 0.254 145 R C -0.768 175.665 176.300 0.222 0.000 0.993 145 R CA 0.055 56.236 56.100 0.134 0.000 0.670 145 R CB -2.711 27.579 30.300 -0.015 0.000 1.125 145 R HN 0.085 nan 8.270 nan 0.000 0.434 146 V N 0.662 120.681 119.914 0.175 0.000 2.966 146 V HA 0.576 4.699 4.120 0.005 0.000 0.317 146 V C 0.883 177.040 176.094 0.105 0.000 1.070 146 V CA -0.755 61.632 62.300 0.146 0.000 1.008 146 V CB 2.336 34.209 31.823 0.082 0.000 1.070 146 V HN 0.335 nan 8.190 nan 0.000 0.457 147 R N 1.847 122.396 120.500 0.081 0.000 2.502 147 R HA 0.368 4.711 4.340 0.005 0.000 0.300 147 R C -0.663 175.655 176.300 0.028 0.000 0.984 147 R CA -0.545 55.591 56.100 0.059 0.000 0.882 147 R CB 1.469 31.811 30.300 0.070 0.000 1.180 147 R HN 0.837 nan 8.270 nan 0.000 0.444 148 E N 3.558 123.774 120.200 0.026 0.000 2.414 148 E HA 0.046 4.399 4.350 0.005 0.000 0.263 148 E C -0.356 176.269 176.600 0.042 0.000 1.000 148 E CA -0.025 56.390 56.400 0.025 0.000 0.914 148 E CB 0.755 30.470 29.700 0.024 0.000 0.948 148 E HN 0.211 nan 8.360 nan 0.000 0.444 149 L N 1.663 122.923 121.223 0.061 0.000 2.267 149 L HA 0.483 4.825 4.340 0.005 0.000 0.264 149 L C -0.264 176.715 176.870 0.181 0.000 1.021 149 L CA -0.535 54.378 54.840 0.122 0.000 0.861 149 L CB 1.160 43.282 42.059 0.105 0.000 1.443 149 L HN 0.586 nan 8.230 nan 0.000 0.475 150 E N -0.686 119.683 120.200 0.281 0.000 2.343 150 E HA 0.197 4.550 4.350 0.005 0.000 0.288 150 E C -1.607 175.097 176.600 0.174 0.000 0.907 150 E CA -0.641 55.883 56.400 0.206 0.000 0.792 150 E CB 1.117 30.875 29.700 0.098 0.000 1.275 150 E HN 0.611 nan 8.360 nan 0.000 0.402 151 H N 3.768 122.785 119.070 -0.089 0.000 2.790 151 H HA 0.212 4.771 4.556 0.005 0.000 0.358 151 H C 0.377 175.513 175.328 -0.320 0.000 1.103 151 H CA 0.913 56.636 56.048 -0.543 0.000 1.426 151 H CB 0.771 30.280 29.762 -0.422 0.000 1.424 151 H HN 0.569 nan 8.280 nan 0.000 0.599 152 L N 2.445 123.131 121.223 -0.896 0.000 3.066 152 L HA 0.524 4.866 4.340 0.005 0.000 0.272 152 L C 0.212 176.766 176.870 -0.528 0.000 1.101 152 L CA 0.507 55.047 54.840 -0.499 0.000 1.022 152 L CB 0.413 42.300 42.059 -0.288 0.000 1.600 152 L HN 0.662 nan 8.230 nan 0.000 0.559 153 A N -0.596 121.725 122.820 -0.832 0.000 2.586 153 A HA 0.663 4.986 4.320 0.005 0.000 0.290 153 A C 0.013 177.366 177.584 -0.385 0.000 1.086 153 A CA -0.011 51.799 52.037 -0.378 0.000 0.665 153 A CB 0.335 19.303 19.000 -0.054 0.000 1.279 153 A HN 0.334 nan 8.150 nan 0.000 0.423 154 G N -0.210 108.592 108.800 0.003 0.000 2.633 154 G HA2 -0.051 3.912 3.960 0.005 0.000 0.263 154 G HA3 -0.051 3.912 3.960 0.005 0.000 0.263 154 G C 0.128 175.099 174.900 0.118 0.000 1.310 154 G CA 0.537 45.578 45.100 -0.098 0.000 0.914 154 G HN 1.412 nan 8.290 nan 0.000 0.569 155 E N 0.024 120.238 120.200 0.023 0.000 2.452 155 E HA 0.058 4.411 4.350 0.005 0.000 0.261 155 E C 1.087 177.709 176.600 0.036 0.000 0.987 155 E CA 0.511 56.937 56.400 0.043 0.000 0.926 155 E CB 0.027 29.744 29.700 0.027 0.000 0.934 155 E HN 0.526 nan 8.360 nan 0.000 0.452 156 N N 3.831 122.409 118.700 -0.203 0.000 2.451 156 N HA 0.029 4.772 4.740 0.005 0.000 0.264 156 N C -0.689 174.788 175.510 -0.055 0.000 1.167 156 N CA -0.376 52.358 53.050 -0.528 0.000 0.898 156 N CB 0.187 38.197 38.487 -0.796 0.000 1.176 156 N HN 0.332 nan 8.380 nan 0.000 0.507 157 R N -0.529 120.031 120.500 0.100 0.000 2.532 157 R HA 0.251 4.594 4.340 0.005 0.000 0.295 157 R C 0.615 177.009 176.300 0.157 0.000 0.968 157 R CA -0.633 55.533 56.100 0.111 0.000 0.916 157 R CB 1.039 31.383 30.300 0.074 0.000 1.124 157 R HN -0.056 nan 8.270 nan 0.000 0.463 158 T N 0.566 115.152 114.554 0.054 0.000 3.122 158 T HA 0.138 4.491 4.350 0.005 0.000 0.250 158 T C 0.483 175.154 174.700 -0.047 0.000 1.067 158 T CA -0.385 61.660 62.100 -0.091 0.000 0.966 158 T CB 0.189 68.965 68.868 -0.154 0.000 1.002 158 T HN 0.341 nan 8.240 nan 0.000 0.542 159 L N 1.621 122.862 121.223 0.030 0.000 2.360 159 L HA 0.787 5.130 4.340 0.005 0.000 0.271 159 L C -0.115 176.808 176.870 0.089 0.000 1.057 159 L CA 0.458 55.348 54.840 0.085 0.000 0.803 159 L CB 1.440 43.580 42.059 0.134 0.000 1.207 159 L HN 0.446 nan 8.230 nan 0.000 0.445 160 T N 3.599 118.214 114.554 0.102 0.000 2.676 160 T HA 0.439 4.792 4.350 0.005 0.000 0.308 160 T C -1.577 173.042 174.700 -0.135 0.000 1.740 160 T CA -0.538 61.560 62.100 -0.004 0.000 0.982 160 T CB 0.646 69.496 68.868 -0.030 0.000 1.724 160 T HN 0.375 nan 8.240 nan 0.000 0.497 161 I N 3.373 123.785 120.570 -0.263 0.000 2.437 161 I HA 0.295 4.468 4.170 0.005 0.000 0.279 161 I C -0.432 175.538 176.117 -0.245 0.000 1.028 161 I CA -0.697 60.355 61.300 -0.412 0.000 1.142 161 I CB 1.082 38.674 38.000 -0.679 0.000 1.266 161 I HN 0.670 nan 8.210 nan 0.000 0.461 162 H N 6.903 125.799 119.070 -0.289 0.000 2.652 162 H HA 0.304 4.862 4.556 0.005 0.000 0.349 162 H C -0.689 174.529 175.328 -0.183 0.000 1.099 162 H CA 0.276 56.202 56.048 -0.204 0.000 1.417 162 H CB 0.831 30.454 29.762 -0.231 0.000 1.457 162 H HN 0.364 nan 8.280 nan 0.000 0.568 163 K N 4.785 124.784 120.400 -0.669 0.000 2.483 163 K HA 0.231 4.553 4.320 0.005 0.000 0.256 163 K C -0.838 175.422 176.600 -0.568 0.000 0.961 163 K CA -0.681 55.318 56.287 -0.479 0.000 0.873 163 K CB 1.518 33.817 32.500 -0.334 0.000 1.107 163 K HN 0.752 nan 8.250 nan 0.000 0.432 164 E N 2.048 121.922 120.200 -0.542 0.000 2.367 164 E HA 0.280 4.633 4.350 0.005 0.000 0.273 164 E C -0.738 175.381 176.600 -0.802 0.000 0.903 164 E CA -1.057 55.043 56.400 -0.500 0.000 0.764 164 E CB 0.958 30.526 29.700 -0.220 0.000 1.252 164 E HN 0.310 nan 8.360 nan 0.000 0.446 165 N N 1.421 119.842 118.700 -0.465 0.000 2.678 165 N HA -0.261 4.482 4.740 0.005 0.000 0.268 165 N C 0.859 176.162 175.510 -0.345 0.000 1.010 165 N CA 1.574 54.421 53.050 -0.339 0.000 0.784 165 N CB -1.262 37.120 38.487 -0.176 0.000 0.905 165 N HN 1.116 nan 8.380 nan 0.000 0.552 166 G N -1.120 107.524 108.800 -0.261 0.000 2.196 166 G HA2 -0.359 3.604 3.960 0.005 0.000 0.268 166 G HA3 -0.359 3.604 3.960 0.005 0.000 0.268 166 G C -0.097 174.757 174.900 -0.077 0.000 0.975 166 G CA 1.297 46.321 45.100 -0.127 0.000 0.648 166 G HN 0.852 nan 8.290 nan 0.000 0.538 167 Y N -1.545 118.723 120.300 -0.052 0.000 2.602 167 Y HA 0.890 5.442 4.550 0.004 0.000 0.342 167 Y C 0.109 175.962 175.900 -0.078 0.000 1.029 167 Y CA -2.232 55.838 58.100 -0.051 0.000 1.080 167 Y CB 1.054 39.497 38.460 -0.028 0.000 1.284 167 Y HN 0.115 nan 8.280 nan 0.000 0.485 168 R N 1.483 122.029 120.500 0.076 0.000 2.787 168 R HA 0.819 5.162 4.340 0.005 0.000 0.271 168 R C -1.628 174.688 176.300 0.028 0.000 0.993 168 R CA -1.142 54.925 56.100 -0.054 0.000 0.993 168 R CB 2.147 32.364 30.300 -0.137 0.000 1.155 168 R HN 0.825 nan 8.270 nan 0.000 0.486 169 L N 0.851 122.023 121.223 -0.085 0.000 2.513 169 L HA 0.366 4.709 4.340 0.005 0.000 0.261 169 L C -1.353 175.409 176.870 -0.180 0.000 0.945 169 L CA -0.721 54.087 54.840 -0.053 0.000 0.848 169 L CB 2.085 44.158 42.059 0.023 0.000 1.334 169 L HN 0.506 nan 8.230 nan 0.000 0.407 170 W N 2.944 124.198 121.300 -0.077 0.000 2.287 170 W HA 0.613 5.274 4.660 0.001 0.000 0.313 170 W C -0.373 176.053 176.519 -0.155 0.000 1.267 170 W CA -0.191 57.099 57.345 -0.092 0.000 1.201 170 W CB 1.304 30.733 29.460 -0.051 0.000 1.196 170 W HN 0.039 nan 8.180 nan 0.000 0.536 171 V N 3.347 123.287 119.914 0.043 0.000 2.925 171 V HA 0.257 4.380 4.120 0.005 0.000 0.311 171 V C -0.968 175.117 176.094 -0.014 0.000 1.104 171 V CA -1.002 61.237 62.300 -0.101 0.000 0.954 171 V CB 2.262 33.838 31.823 -0.412 0.000 1.022 171 V HN 0.406 nan 8.190 nan 0.000 0.427 172 D N 3.446 123.842 120.400 -0.007 0.000 2.454 172 D HA 0.291 4.934 4.640 0.005 0.000 0.247 172 D C 0.943 177.221 176.300 -0.037 0.000 1.129 172 D CA -0.419 53.578 54.000 -0.004 0.000 0.877 172 D CB 1.598 42.420 40.800 0.035 0.000 1.082 172 D HN 0.636 nan 8.370 nan 0.000 0.537 173 I N 0.765 121.277 120.570 -0.097 0.000 3.241 173 I HA 0.022 4.195 4.170 0.005 0.000 0.280 173 I C 1.182 177.227 176.117 -0.120 0.000 1.320 173 I CA 0.654 61.881 61.300 -0.121 0.000 1.413 173 I CB 0.091 37.965 38.000 -0.211 0.000 1.060 173 I HN 0.185 nan 8.210 nan 0.000 0.500 174 A N 1.357 124.118 122.820 -0.099 0.000 2.085 174 A HA 0.210 4.533 4.320 0.005 0.000 0.208 174 A C 2.012 179.570 177.584 -0.043 0.000 1.191 174 A CA 0.215 52.206 52.037 -0.077 0.000 0.799 174 A CB 0.072 19.026 19.000 -0.076 0.000 0.877 174 A HN 0.439 nan 8.150 nan 0.000 0.473 175 K N -0.691 119.694 120.400 -0.026 0.000 2.438 175 K HA 0.275 4.598 4.320 0.005 0.000 0.206 175 K C -0.456 176.192 176.600 0.080 0.000 1.081 175 K CA 0.461 56.726 56.287 -0.037 0.000 1.053 175 K CB 1.626 34.024 32.500 -0.169 0.000 0.908 175 K HN 0.368 nan 8.250 nan 0.000 0.556 176 V N -1.993 117.981 119.914 0.100 0.000 2.971 176 V HA 0.461 4.584 4.120 0.005 0.000 0.309 176 V C -1.277 174.919 176.094 0.170 0.000 1.130 176 V CA -1.220 61.177 62.300 0.162 0.000 0.964 176 V CB 1.340 33.251 31.823 0.147 0.000 1.029 176 V HN 0.135 nan 8.190 nan 0.000 0.427 177 Y N 4.834 125.211 120.300 0.128 0.000 2.319 177 Y HA 0.717 5.270 4.550 0.005 0.000 0.328 177 Y C -0.913 175.110 175.900 0.205 0.000 1.133 177 Y CA -0.712 57.462 58.100 0.122 0.000 1.265 177 Y CB 1.320 39.831 38.460 0.085 0.000 1.218 177 Y HN 0.868 nan 8.280 nan 0.000 0.508 178 F N 4.453 123.838 119.950 -0.942 0.000 2.654 178 F HA 0.400 4.931 4.527 0.007 0.000 0.314 178 F C -1.697 173.672 175.800 -0.717 0.000 1.116 178 F CA -0.641 56.984 58.000 -0.624 0.000 1.017 178 F CB 1.360 40.189 39.000 -0.285 0.000 1.285 178 F HN 0.373 nan 8.300 nan 0.000 0.448 179 S N 6.950 121.743 115.700 -1.512 0.000 2.707 179 S HA 0.459 4.932 4.470 0.005 0.000 0.312 179 S C -2.038 171.947 174.600 -1.026 0.000 1.116 179 S CA -1.540 56.093 58.200 -0.945 0.000 1.078 179 S CB 1.451 64.389 63.200 -0.437 0.000 0.997 179 S HN 0.528 nan 8.310 nan 0.000 0.477 180 P HA -0.034 nan 4.420 nan 0.000 0.230 180 P C 0.661 177.839 177.300 -0.203 0.000 1.158 180 P CA 0.474 63.319 63.100 -0.424 0.000 0.769 180 P CB 0.123 31.657 31.700 -0.276 0.000 0.807 181 R N -0.520 119.859 120.500 -0.201 0.000 2.299 181 R HA 0.187 4.530 4.340 0.005 0.000 0.197 181 R C 1.749 178.003 176.300 -0.075 0.000 0.971 181 R CA 0.235 56.274 56.100 -0.101 0.000 1.030 181 R CB -0.326 29.929 30.300 -0.074 0.000 0.932 181 R HN 0.272 nan 8.270 nan 0.000 0.477 182 L N -0.091 121.057 121.223 -0.126 0.000 2.629 182 L HA 0.157 4.500 4.340 0.005 0.000 0.230 182 L C 1.936 178.757 176.870 -0.082 0.000 1.151 182 L CA -0.185 54.615 54.840 -0.067 0.000 0.924 182 L CB 0.347 42.374 42.059 -0.053 0.000 1.137 182 L HN 0.226 nan 8.230 nan 0.000 0.457 183 G N -0.044 108.718 108.800 -0.063 0.000 2.422 183 G HA2 -0.184 3.779 3.960 0.005 0.000 0.218 183 G HA3 -0.184 3.779 3.960 0.005 0.000 0.218 183 G C 1.555 176.432 174.900 -0.038 0.000 1.140 183 G CA 0.721 45.797 45.100 -0.040 0.000 0.775 183 G HN 0.471 nan 8.290 nan 0.000 0.545 184 G N 0.607 109.396 108.800 -0.018 0.000 2.418 184 G HA2 -0.165 3.798 3.960 0.005 0.000 0.217 184 G HA3 -0.165 3.798 3.960 0.005 0.000 0.217 184 G C 1.613 176.520 174.900 0.010 0.000 1.158 184 G CA 1.250 46.349 45.100 -0.002 0.000 0.771 184 G HN 0.469 nan 8.290 nan 0.000 0.545 185 E N 0.561 120.780 120.200 0.032 0.000 2.150 185 E HA -0.010 4.343 4.350 0.005 0.000 0.193 185 E C 2.554 179.157 176.600 0.006 0.000 0.985 185 E CA 0.758 57.217 56.400 0.098 0.000 0.814 185 E CB -0.175 29.666 29.700 0.235 0.000 0.752 185 E HN 0.414 nan 8.360 nan 0.000 0.466 186 R N -0.532 119.869 120.500 -0.163 0.000 2.115 186 R HA 0.113 4.456 4.340 0.005 0.000 0.226 186 R C 2.262 178.508 176.300 -0.091 0.000 1.100 186 R CA 0.970 56.896 56.100 -0.291 0.000 0.980 186 R CB -0.224 29.861 30.300 -0.357 0.000 0.875 186 R HN 0.196 nan 8.270 nan 0.000 0.445 187 A N 1.114 123.912 122.820 -0.036 0.000 1.902 187 A HA -0.154 4.169 4.320 0.005 0.000 0.217 187 A C 2.004 179.586 177.584 -0.003 0.000 1.181 187 A CA 1.012 53.045 52.037 -0.006 0.000 0.623 187 A CB -0.358 18.638 19.000 -0.006 0.000 0.818 187 A HN 0.089 nan 8.150 nan 0.000 0.443 188 R N -0.689 119.812 120.500 0.002 0.000 2.115 188 R HA -0.188 4.155 4.340 0.005 0.000 0.239 188 R C 1.956 178.252 176.300 -0.006 0.000 1.133 188 R CA 1.976 58.081 56.100 0.008 0.000 0.935 188 R CB -0.919 29.400 30.300 0.031 0.000 0.853 188 R HN 0.495 nan 8.270 nan 0.000 0.433 189 I N 0.861 121.424 120.570 -0.012 0.000 2.208 189 I HA -0.270 3.903 4.170 0.005 0.000 0.245 189 I C 2.624 178.728 176.117 -0.023 0.000 1.097 189 I CA 1.166 62.434 61.300 -0.053 0.000 1.363 189 I CB -0.397 37.611 38.000 0.014 0.000 1.051 189 I HN 0.218 nan 8.210 nan 0.000 0.413 190 M N 0.053 119.647 119.600 -0.010 0.000 2.144 190 M HA -0.304 4.179 4.480 0.005 0.000 0.260 190 M C 2.077 178.384 176.300 0.013 0.000 1.067 190 M CA 1.907 57.211 55.300 0.007 0.000 1.095 190 M CB -0.180 32.434 32.600 0.023 0.000 1.365 190 M HN 0.064 nan 8.290 nan 0.000 0.406 191 K N -0.335 120.071 120.400 0.010 0.000 2.116 191 K HA -0.070 4.253 4.320 0.005 0.000 0.203 191 K C 1.825 178.436 176.600 0.019 0.000 1.052 191 K CA 1.097 57.392 56.287 0.013 0.000 0.952 191 K CB -0.102 32.403 32.500 0.009 0.000 0.729 191 K HN 0.425 nan 8.250 nan 0.000 0.446 192 K N 1.026 121.439 120.400 0.022 0.000 2.217 192 K HA 0.006 4.328 4.320 0.005 0.000 0.202 192 K C 0.996 177.635 176.600 0.064 0.000 1.051 192 K CA 0.485 56.800 56.287 0.047 0.000 0.952 192 K CB -0.260 32.282 32.500 0.070 0.000 0.736 192 K HN -0.064 nan 8.250 nan 0.000 0.453 193 V N 2.285 122.232 119.914 0.054 0.000 3.178 193 V HA -0.059 4.064 4.120 0.005 0.000 0.306 193 V C 0.521 176.642 176.094 0.045 0.000 1.107 193 V CA 0.264 62.600 62.300 0.059 0.000 1.195 193 V CB 1.200 33.049 31.823 0.045 0.000 0.993 193 V HN 0.204 nan 8.190 nan 0.000 0.493 194 S N 2.130 117.856 115.700 0.043 0.000 2.599 194 S HA 0.485 4.958 4.470 0.005 0.000 0.287 194 S C 0.566 175.181 174.600 0.025 0.000 1.105 194 S CA -0.772 57.447 58.200 0.032 0.000 0.899 194 S CB 1.768 64.989 63.200 0.033 0.000 1.100 194 S HN 0.491 nan 8.310 nan 0.000 0.482 195 L N 1.653 122.887 121.223 0.018 0.000 2.261 195 L HA -0.071 4.272 4.340 0.005 0.000 0.216 195 L C 1.524 178.403 176.870 0.014 0.000 1.114 195 L CA 1.679 56.527 54.840 0.013 0.000 0.777 195 L CB -1.011 41.054 42.059 0.011 0.000 0.910 195 L HN 0.673 nan 8.230 nan 0.000 0.440 196 N N -1.126 117.585 118.700 0.018 0.000 2.282 196 N HA -0.033 4.710 4.740 0.005 0.000 0.185 196 N C 0.110 175.634 175.510 0.024 0.000 1.099 196 N CA -0.111 52.950 53.050 0.019 0.000 0.878 196 N CB 0.417 38.915 38.487 0.019 0.000 0.993 196 N HN 0.096 nan 8.380 nan 0.000 0.481 197 D N 0.008 120.426 120.400 0.030 0.000 2.419 197 D HA 0.018 4.661 4.640 0.005 0.000 0.236 197 D C -0.456 175.865 176.300 0.034 0.000 1.165 197 D CA 0.390 54.414 54.000 0.040 0.000 0.882 197 D CB 1.276 42.109 40.800 0.054 0.000 1.201 197 D HN -0.205 nan 8.370 nan 0.000 0.443 198 V N 2.461 122.404 119.914 0.048 0.000 2.378 198 V HA 0.207 4.330 4.120 0.005 0.000 0.288 198 V C -0.054 176.086 176.094 0.076 0.000 1.016 198 V CA -0.747 61.582 62.300 0.048 0.000 0.840 198 V CB 1.806 33.676 31.823 0.079 0.000 0.994 198 V HN 0.224 nan 8.190 nan 0.000 0.431 199 V N 5.904 125.853 119.914 0.057 0.000 2.370 199 V HA 0.411 4.534 4.120 0.005 0.000 0.279 199 V C -0.005 176.159 176.094 0.117 0.000 1.029 199 V CA -0.632 61.721 62.300 0.089 0.000 0.870 199 V CB 1.809 33.679 31.823 0.078 0.000 0.984 199 V HN 0.550 nan 8.190 nan 0.000 0.451 200 V N 4.034 124.027 119.914 0.132 0.000 2.311 200 V HA 0.270 4.393 4.120 0.005 0.000 0.275 200 V C -0.032 176.089 176.094 0.045 0.000 1.022 200 V CA -0.318 62.058 62.300 0.126 0.000 0.830 200 V CB 1.444 33.322 31.823 0.091 0.000 1.012 200 V HN 0.912 nan 8.190 nan 0.000 0.452 201 D N 5.190 125.610 120.400 0.034 0.000 2.494 201 D HA 0.233 4.876 4.640 0.005 0.000 0.217 201 D C 1.162 177.380 176.300 -0.136 0.000 1.153 201 D CA -0.124 53.861 54.000 -0.024 0.000 0.954 201 D CB 0.984 41.807 40.800 0.038 0.000 1.034 201 D HN 0.481 nan 8.370 nan 0.000 0.518 202 M N 1.813 121.223 119.600 -0.316 0.000 2.192 202 M HA -0.163 4.320 4.480 0.005 0.000 0.259 202 M C 0.002 175.802 176.300 -0.833 0.000 1.071 202 M CA 1.349 56.236 55.300 -0.688 0.000 1.082 202 M CB -0.042 31.894 32.600 -1.106 0.000 1.373 202 M HN 0.278 nan 8.290 nan 0.000 0.408 203 F N -1.370 118.504 119.950 -0.128 0.000 2.769 203 F HA 0.433 4.963 4.527 0.004 0.000 0.358 203 F C 0.580 176.335 175.800 -0.075 0.000 1.285 203 F CA -1.060 56.857 58.000 -0.137 0.000 1.199 203 F CB -0.274 38.604 39.000 -0.204 0.000 1.558 203 F HN -0.170 nan 8.300 nan 0.000 0.583 204 A N 0.910 123.783 122.820 0.088 0.000 2.235 204 A HA 0.438 4.761 4.320 0.005 0.000 0.208 204 A C 1.959 179.632 177.584 0.148 0.000 1.172 204 A CA 0.762 52.863 52.037 0.107 0.000 0.786 204 A CB -0.984 18.063 19.000 0.080 0.000 0.804 204 A HN 0.980 nan 8.150 nan 0.000 0.479 205 G N -0.382 108.503 108.800 0.142 0.000 2.685 205 G HA2 -0.399 3.564 3.960 0.005 0.000 0.329 205 G HA3 -0.399 3.564 3.960 0.005 0.000 0.329 205 G C 1.252 176.238 174.900 0.142 0.000 1.271 205 G CA 2.273 47.472 45.100 0.165 0.000 1.003 205 G HN 1.564 nan 8.290 nan 0.000 0.549 206 V N -1.341 118.678 119.914 0.175 0.000 3.649 206 V HA 0.578 4.701 4.120 0.005 0.000 0.275 206 V C 1.878 178.049 176.094 0.128 0.000 1.281 206 V CA 1.395 63.775 62.300 0.132 0.000 1.143 206 V CB -0.183 31.704 31.823 0.107 0.000 0.892 206 V HN 2.879 nan 8.190 nan 0.000 0.441 207 G N 0.368 109.261 108.800 0.155 0.000 2.144 207 G HA2 -0.165 3.797 3.960 0.005 0.000 0.218 207 G HA3 -0.165 3.797 3.960 0.005 0.000 0.218 207 G C -0.668 174.304 174.900 0.121 0.000 0.988 207 G CA 0.104 45.278 45.100 0.123 0.000 0.659 207 G HN 0.553 nan 8.290 nan 0.000 0.522 208 P HA -0.107 nan 4.420 nan 0.000 0.216 208 P C 1.512 178.808 177.300 -0.006 0.000 1.153 208 P CA 0.984 64.189 63.100 0.176 0.000 0.858 208 P CB -0.141 31.773 31.700 0.357 0.000 0.789 209 F N 0.583 120.559 119.950 0.043 0.000 2.206 209 F HA -0.081 4.448 4.527 0.005 0.000 0.298 209 F C 2.729 178.505 175.800 -0.041 0.000 1.090 209 F CA 1.358 59.362 58.000 0.006 0.000 1.323 209 F CB -0.921 38.090 39.000 0.018 0.000 1.028 209 F HN -0.095 nan 8.300 nan 0.000 0.492 210 S N 0.515 116.295 115.700 0.134 0.000 2.343 210 S HA -0.166 4.307 4.470 0.005 0.000 0.219 210 S C 2.108 176.661 174.600 -0.078 0.000 1.033 210 S CA 1.283 59.505 58.200 0.037 0.000 1.014 210 S CB -0.417 62.803 63.200 0.033 0.000 0.915 210 S HN 0.154 nan 8.310 nan 0.000 0.435 211 I N 2.199 122.663 120.570 -0.177 0.000 2.248 211 I HA -0.193 3.980 4.170 0.005 0.000 0.248 211 I C 2.614 178.455 176.117 -0.460 0.000 1.107 211 I CA 1.263 62.357 61.300 -0.343 0.000 1.373 211 I CB -1.812 35.863 38.000 -0.542 0.000 1.055 211 I HN 0.232 nan 8.210 nan 0.000 0.418 212 A N -0.233 122.307 122.820 -0.466 0.000 2.070 212 A HA -0.183 4.140 4.320 0.005 0.000 0.220 212 A C 2.002 179.519 177.584 -0.111 0.000 1.159 212 A CA 1.204 53.065 52.037 -0.295 0.000 0.656 212 A CB -0.814 18.067 19.000 -0.199 0.000 0.800 212 A HN 0.559 nan 8.150 nan 0.000 0.453 213 C N 0.488 119.742 119.300 -0.077 0.000 2.404 213 C HA 0.194 4.657 4.460 0.005 0.000 0.325 213 C C 1.981 176.952 174.990 -0.031 0.000 1.363 213 C CA -0.181 58.825 59.018 -0.020 0.000 1.775 213 C CB -1.659 26.096 27.740 0.025 0.000 2.254 213 C HN 0.780 nan 8.230 nan 0.000 0.568 214 K N 0.701 121.068 120.400 -0.054 0.000 2.442 214 K HA -0.137 4.186 4.320 0.005 0.000 0.199 214 K C 0.974 177.564 176.600 -0.016 0.000 1.044 214 K CA 1.411 57.674 56.287 -0.041 0.000 0.941 214 K CB -0.479 31.995 32.500 -0.044 0.000 0.759 214 K HN 0.605 nan 8.250 nan 0.000 0.472 215 N N 0.517 119.213 118.700 -0.006 0.000 2.461 215 N HA 0.042 4.785 4.740 0.005 0.000 0.188 215 N C 0.013 175.526 175.510 0.004 0.000 1.134 215 N CA -0.207 52.845 53.050 0.003 0.000 0.878 215 N CB 0.272 38.765 38.487 0.011 0.000 0.972 215 N HN 0.315 nan 8.380 nan 0.000 0.456 216 A N 0.851 123.670 122.820 -0.001 0.000 2.256 216 A HA 0.226 4.549 4.320 0.005 0.000 0.318 216 A C 1.110 178.687 177.584 -0.013 0.000 1.103 216 A CA -0.536 51.501 52.037 0.000 0.000 0.860 216 A CB 1.062 20.066 19.000 0.006 0.000 1.182 216 A HN 0.067 nan 8.150 nan 0.000 0.501 217 K N 0.256 120.650 120.400 -0.012 0.000 1.968 217 K HA -0.081 4.242 4.320 0.005 0.000 0.222 217 K C 0.616 177.186 176.600 -0.050 0.000 1.043 217 K CA 1.564 57.840 56.287 -0.020 0.000 0.991 217 K CB -0.183 32.312 32.500 -0.008 0.000 0.744 217 K HN 0.580 nan 8.250 nan 0.000 0.445 218 K N -0.004 120.346 120.400 -0.085 0.000 2.238 218 K HA 0.492 4.815 4.320 0.005 0.000 0.239 218 K C -1.107 175.351 176.600 -0.236 0.000 0.987 218 K CA -0.738 55.436 56.287 -0.189 0.000 0.857 218 K CB 1.354 33.693 32.500 -0.268 0.000 1.154 218 K HN 0.249 nan 8.250 nan 0.000 0.439 219 I N 2.463 122.819 120.570 -0.356 0.000 2.610 219 I HA 0.218 4.391 4.170 0.005 0.000 0.289 219 I C -1.521 174.383 176.117 -0.355 0.000 1.163 219 I CA -0.730 60.414 61.300 -0.260 0.000 1.044 219 I CB 1.644 39.576 38.000 -0.113 0.000 1.251 219 I HN 0.558 nan 8.210 nan 0.000 0.424 220 Y N 4.467 124.768 120.300 0.001 0.000 2.328 220 Y HA 0.660 5.213 4.550 0.005 0.000 0.337 220 Y C 0.445 176.335 175.900 -0.016 0.000 1.008 220 Y CA -0.804 57.290 58.100 -0.010 0.000 1.129 220 Y CB 1.887 40.338 38.460 -0.016 0.000 1.185 220 Y HN 0.583 nan 8.280 nan 0.000 0.476 221 A N 6.082 128.977 122.820 0.125 0.000 2.316 221 A HA 0.676 4.999 4.320 0.005 0.000 0.324 221 A C -0.690 176.924 177.584 0.050 0.000 1.375 221 A CA -0.527 51.550 52.037 0.067 0.000 0.882 221 A CB -0.277 18.752 19.000 0.047 0.000 1.152 221 A HN 0.782 nan 8.150 nan 0.000 0.512 222 I N 1.910 122.489 120.570 0.014 0.000 2.412 222 I HA 0.509 4.682 4.170 0.005 0.000 0.296 222 I C -0.559 175.555 176.117 -0.005 0.000 0.987 222 I CA -0.496 60.797 61.300 -0.010 0.000 1.180 222 I CB 1.872 39.839 38.000 -0.055 0.000 1.340 222 I HN 0.549 nan 8.210 nan 0.000 0.455 223 D N 4.483 124.881 120.400 -0.003 0.000 2.769 223 D HA 0.236 4.879 4.640 0.005 0.000 0.219 223 D C -0.205 176.059 176.300 -0.060 0.000 1.245 223 D CA -0.452 53.543 54.000 -0.010 0.000 0.801 223 D CB 2.829 43.621 40.800 -0.012 0.000 1.598 223 D HN 0.544 nan 8.370 nan 0.000 0.485 224 I N 2.493 122.995 120.570 -0.113 0.000 3.226 224 I HA 0.084 4.257 4.170 0.005 0.000 0.277 224 I C 0.579 176.463 176.117 -0.389 0.000 1.243 224 I CA 0.098 61.298 61.300 -0.167 0.000 1.459 224 I CB 0.033 37.970 38.000 -0.106 0.000 1.093 224 I HN 0.278 nan 8.210 nan 0.000 0.453 225 N N 2.427 120.779 118.700 -0.580 0.000 2.411 225 N HA 0.098 4.841 4.740 0.005 0.000 0.259 225 N C -1.581 173.796 175.510 -0.221 0.000 1.103 225 N CA -1.353 51.197 53.050 -0.833 0.000 0.954 225 N CB 1.086 39.114 38.487 -0.765 0.000 1.085 225 N HN 0.036 nan 8.380 nan 0.000 0.485 226 P HA -0.153 nan 4.420 nan 0.000 0.218 226 P C 0.292 177.555 177.300 -0.061 0.000 1.148 226 P CA 1.475 64.559 63.100 -0.027 0.000 0.822 226 P CB 0.132 31.829 31.700 -0.005 0.000 0.784 227 H N -0.141 118.962 119.070 0.056 0.000 2.502 227 H HA 0.148 4.707 4.556 0.005 0.000 0.283 227 H C 2.200 177.546 175.328 0.029 0.000 1.015 227 H CA 1.252 57.334 56.048 0.058 0.000 1.298 227 H CB -0.723 29.106 29.762 0.111 0.000 1.411 227 H HN 0.129 nan 8.280 nan 0.000 0.556 228 A N 1.279 124.167 122.820 0.113 0.000 1.841 228 A HA -0.120 4.203 4.320 0.005 0.000 0.214 228 A C 2.119 179.725 177.584 0.036 0.000 1.195 228 A CA 1.314 53.392 52.037 0.068 0.000 0.611 228 A CB -0.508 18.505 19.000 0.022 0.000 0.835 228 A HN 0.213 nan 8.150 nan 0.000 0.443 229 I N 0.407 120.979 120.570 0.002 0.000 2.145 229 I HA -0.310 3.863 4.170 0.005 0.000 0.244 229 I C 2.344 178.450 176.117 -0.017 0.000 1.075 229 I CA 1.948 63.243 61.300 -0.009 0.000 1.332 229 I CB -1.837 36.147 38.000 -0.026 0.000 1.033 229 I HN 0.493 nan 8.210 nan 0.000 0.410 230 E N 0.432 120.610 120.200 -0.036 0.000 2.055 230 E HA -0.256 4.097 4.350 0.005 0.000 0.209 230 E C 2.319 178.885 176.600 -0.055 0.000 1.036 230 E CA 1.369 57.732 56.400 -0.060 0.000 0.849 230 E CB -0.204 29.450 29.700 -0.078 0.000 0.767 230 E HN 0.319 nan 8.360 nan 0.000 0.461 231 L N 0.450 121.659 121.223 -0.023 0.000 2.042 231 L HA -0.203 4.140 4.340 0.005 0.000 0.210 231 L C 2.647 179.541 176.870 0.040 0.000 1.076 231 L CA 1.125 55.968 54.840 0.005 0.000 0.749 231 L CB -1.044 41.056 42.059 0.067 0.000 0.893 231 L HN 0.282 nan 8.230 nan 0.000 0.432 232 L N 0.402 121.649 121.223 0.039 0.000 1.990 232 L HA -0.244 4.099 4.340 0.005 0.000 0.213 232 L C 2.594 179.480 176.870 0.027 0.000 1.072 232 L CA 1.903 56.770 54.840 0.044 0.000 0.755 232 L CB -0.670 41.411 42.059 0.036 0.000 0.889 232 L HN 0.169 nan 8.230 nan 0.000 0.432 233 K N -0.518 119.882 120.400 -0.001 0.000 2.009 233 K HA -0.213 4.109 4.320 0.005 0.000 0.210 233 K C 2.072 178.667 176.600 -0.008 0.000 1.049 233 K CA 1.997 58.275 56.287 -0.016 0.000 0.929 233 K CB -0.267 32.211 32.500 -0.037 0.000 0.714 233 K HN 0.334 nan 8.250 nan 0.000 0.440 234 K N 0.621 121.003 120.400 -0.030 0.000 2.103 234 K HA -0.114 4.209 4.320 0.005 0.000 0.207 234 K C 1.881 178.559 176.600 0.130 0.000 1.048 234 K CA 1.270 57.541 56.287 -0.028 0.000 0.930 234 K CB -0.160 32.192 32.500 -0.246 0.000 0.716 234 K HN 0.156 nan 8.250 nan 0.000 0.444 235 N N 1.129 119.922 118.700 0.155 0.000 2.166 235 N HA -0.109 4.634 4.740 0.005 0.000 0.186 235 N C 1.857 177.425 175.510 0.097 0.000 1.019 235 N CA 1.070 54.226 53.050 0.178 0.000 0.856 235 N CB -0.148 38.421 38.487 0.136 0.000 0.993 235 N HN 0.208 nan 8.380 nan 0.000 0.426 236 I N 1.775 122.377 120.570 0.053 0.000 2.179 236 I HA -0.252 3.921 4.170 0.005 0.000 0.242 236 I C 2.546 178.681 176.117 0.030 0.000 1.088 236 I CA 1.096 62.409 61.300 0.021 0.000 1.357 236 I CB -0.305 37.693 38.000 -0.005 0.000 1.051 236 I HN 0.161 nan 8.210 nan 0.000 0.409 237 K N 1.764 122.186 120.400 0.037 0.000 2.097 237 K HA -0.189 4.134 4.320 0.005 0.000 0.205 237 K C 2.135 178.777 176.600 0.071 0.000 1.050 237 K CA 1.508 57.820 56.287 0.042 0.000 0.938 237 K CB -0.860 31.658 32.500 0.029 0.000 0.718 237 K HN 0.260 nan 8.250 nan 0.000 0.442 238 L N 2.124 123.415 121.223 0.113 0.000 2.265 238 L HA -0.019 4.324 4.340 0.005 0.000 0.215 238 L C 0.913 177.834 176.870 0.085 0.000 1.117 238 L CA 1.615 56.535 54.840 0.133 0.000 0.782 238 L CB -0.509 41.683 42.059 0.222 0.000 0.914 238 L HN 0.212 nan 8.230 nan 0.000 0.441 239 N N 0.293 119.035 118.700 0.070 0.000 2.203 239 N HA 0.061 4.804 4.740 0.005 0.000 0.207 239 N C -0.524 175.009 175.510 0.039 0.000 1.130 239 N CA -0.014 53.067 53.050 0.053 0.000 0.861 239 N CB 0.335 38.847 38.487 0.041 0.000 1.005 239 N HN 0.273 nan 8.380 nan 0.000 0.507 240 K N 0.783 121.209 120.400 0.042 0.000 3.974 240 K HA -0.147 4.176 4.320 0.005 0.000 0.280 240 K C -0.326 176.296 176.600 0.037 0.000 0.949 240 K CA 0.341 56.654 56.287 0.043 0.000 0.817 240 K CB -1.360 31.164 32.500 0.040 0.000 1.535 240 K HN 0.255 nan 8.250 nan 0.000 0.444 241 L N 0.007 121.248 121.223 0.029 0.000 3.524 241 L HA 0.092 4.435 4.340 0.005 0.000 0.337 241 L C 0.958 177.827 176.870 -0.002 0.000 1.330 241 L CA -0.477 54.372 54.840 0.014 0.000 0.966 241 L CB 0.626 42.678 42.059 -0.011 0.000 1.395 241 L HN 0.118 nan 8.230 nan 0.000 0.616 242 E N -0.495 119.705 120.200 -0.000 0.000 2.051 242 E HA -0.160 4.193 4.350 0.005 0.000 0.192 242 E C 0.724 177.196 176.600 -0.212 0.000 0.991 242 E CA 1.476 57.809 56.400 -0.113 0.000 0.799 242 E CB -0.183 29.415 29.700 -0.170 0.000 0.748 242 E HN 0.472 nan 8.360 nan 0.000 0.449 243 H N -0.778 118.280 119.070 -0.020 0.000 2.708 243 H HA 0.300 4.859 4.556 0.004 0.000 0.309 243 H C 1.040 176.342 175.328 -0.042 0.000 1.084 243 H CA 0.329 56.362 56.048 -0.025 0.000 1.165 243 H CB 0.196 29.948 29.762 -0.017 0.000 1.388 243 H HN 0.039 nan 8.280 nan 0.000 0.553 244 K N -0.161 120.236 120.400 -0.004 0.000 2.826 244 K HA 0.232 4.555 4.320 0.005 0.000 0.195 244 K C -0.335 176.203 176.600 -0.104 0.000 1.516 244 K CA 0.068 56.330 56.287 -0.042 0.000 1.213 244 K CB 1.037 33.525 32.500 -0.021 0.000 1.762 244 K HN 0.070 nan 8.250 nan 0.000 0.583 245 I N 3.292 123.809 120.570 -0.089 0.000 2.321 245 I HA 0.317 4.490 4.170 0.005 0.000 0.291 245 I C -0.608 175.455 176.117 -0.089 0.000 0.998 245 I CA -0.713 60.528 61.300 -0.098 0.000 1.227 245 I CB 1.633 39.598 38.000 -0.059 0.000 1.368 245 I HN 0.141 nan 8.210 nan 0.000 0.466 246 I N 8.985 129.495 120.570 -0.100 0.000 2.328 246 I HA 0.304 4.477 4.170 0.005 0.000 0.287 246 I C -2.157 173.994 176.117 0.056 0.000 1.012 246 I CA -1.887 59.404 61.300 -0.015 0.000 1.195 246 I CB 1.522 39.541 38.000 0.030 0.000 1.350 246 I HN 0.278 nan 8.210 nan 0.000 0.464 247 P HA 0.421 nan 4.420 nan 0.000 0.282 247 P C -0.834 176.491 177.300 0.042 0.000 1.249 247 P CA -0.163 62.957 63.100 0.033 0.000 0.806 247 P CB 1.848 33.553 31.700 0.008 0.000 0.984 248 I N 2.581 123.172 120.570 0.035 0.000 2.571 248 I HA 0.205 4.378 4.170 0.005 0.000 0.289 248 I C -0.515 175.604 176.117 0.002 0.000 1.115 248 I CA -1.119 60.194 61.300 0.021 0.000 1.045 248 I CB 2.496 40.510 38.000 0.024 0.000 1.238 248 I HN 0.181 nan 8.210 nan 0.000 0.424 249 L N 6.715 127.934 121.223 -0.006 0.000 2.259 249 L HA 0.728 5.071 4.340 0.005 0.000 0.288 249 L C -0.188 176.676 176.870 -0.011 0.000 1.051 249 L CA 0.803 55.634 54.840 -0.016 0.000 0.824 249 L CB 0.696 42.743 42.059 -0.019 0.000 1.206 249 L HN 0.728 nan 8.230 nan 0.000 0.429 250 S N 3.064 118.758 115.700 -0.011 0.000 2.688 250 S HA 0.234 4.707 4.470 0.005 0.000 0.266 250 S C -1.887 172.725 174.600 0.020 0.000 1.061 250 S CA -0.781 57.421 58.200 0.003 0.000 0.844 250 S CB 0.577 63.779 63.200 0.002 0.000 1.103 250 S HN 0.759 nan 8.310 nan 0.000 0.471 251 D N 2.071 122.498 120.400 0.044 0.000 2.338 251 D HA 0.175 4.818 4.640 0.005 0.000 0.255 251 D C 1.473 177.827 176.300 0.091 0.000 1.237 251 D CA 0.247 54.302 54.000 0.092 0.000 0.883 251 D CB 1.139 42.002 40.800 0.104 0.000 1.087 251 D HN 0.432 nan 8.370 nan 0.000 0.485 252 V N 5.528 125.500 119.914 0.096 0.000 2.428 252 V HA -0.329 3.794 4.120 0.005 0.000 0.255 252 V C 2.167 178.309 176.094 0.080 0.000 1.080 252 V CA 2.179 64.497 62.300 0.030 0.000 1.083 252 V CB -0.271 31.491 31.823 -0.101 0.000 0.665 252 V HN 0.592 nan 8.190 nan 0.000 0.461 253 R N -0.110 120.495 120.500 0.176 0.000 2.120 253 R HA -0.081 4.262 4.340 0.005 0.000 0.234 253 R C 2.012 178.348 176.300 0.060 0.000 1.123 253 R CA 1.560 57.743 56.100 0.139 0.000 0.975 253 R CB -0.224 30.164 30.300 0.147 0.000 0.866 253 R HN 0.611 nan 8.270 nan 0.000 0.446 254 E N 0.363 120.592 120.200 0.048 0.000 2.502 254 E HA 0.008 4.361 4.350 0.005 0.000 0.194 254 E C -0.035 176.561 176.600 -0.007 0.000 1.062 254 E CA 0.275 56.685 56.400 0.018 0.000 0.867 254 E CB 0.352 30.063 29.700 0.019 0.000 0.888 254 E HN 0.063 nan 8.360 nan 0.000 0.510 255 V N 4.129 124.033 119.914 -0.017 0.000 2.432 255 V HA 0.023 4.146 4.120 0.005 0.000 0.275 255 V C 0.185 176.235 176.094 -0.073 0.000 1.043 255 V CA -0.661 61.605 62.300 -0.057 0.000 0.925 255 V CB 1.274 33.048 31.823 -0.081 0.000 0.985 255 V HN 0.129 nan 8.190 nan 0.000 0.466 256 D N 5.573 125.919 120.400 -0.090 0.000 2.479 256 D HA 0.391 5.033 4.640 0.005 0.000 0.218 256 D C -0.345 175.861 176.300 -0.157 0.000 1.131 256 D CA -0.119 53.826 54.000 -0.092 0.000 0.916 256 D CB 1.474 42.234 40.800 -0.067 0.000 1.022 256 D HN 0.331 nan 8.370 nan 0.000 0.515 257 V N -0.829 118.979 119.914 -0.176 0.000 3.141 257 V HA 0.818 4.941 4.120 0.005 0.000 0.312 257 V C -0.676 175.338 176.094 -0.133 0.000 1.157 257 V CA -1.103 61.033 62.300 -0.273 0.000 1.041 257 V CB 2.048 33.612 31.823 -0.433 0.000 1.071 257 V HN 0.325 nan 8.190 nan 0.000 0.441 258 K N -0.553 119.794 120.400 -0.088 0.000 2.525 258 K HA 0.834 5.157 4.320 0.005 0.000 0.254 258 K C -0.478 176.161 176.600 0.065 0.000 0.934 258 K CA 0.480 56.765 56.287 -0.003 0.000 0.802 258 K CB 2.167 34.669 32.500 0.003 0.000 1.295 258 K HN 1.514 nan 8.250 nan 0.000 0.433 259 G N 0.757 109.598 108.800 0.069 0.000 2.608 259 G HA2 0.186 4.149 3.960 0.005 0.000 0.291 259 G HA3 0.186 4.149 3.960 0.005 0.000 0.291 259 G C -0.753 174.189 174.900 0.071 0.000 1.425 259 G CA -0.718 44.440 45.100 0.097 0.000 0.787 259 G HN 0.723 nan 8.290 nan 0.000 0.484 260 N N -1.451 117.292 118.700 0.071 0.000 2.282 260 N HA 0.118 4.860 4.740 0.005 0.000 0.185 260 N C 0.655 176.201 175.510 0.061 0.000 1.099 260 N CA -0.359 52.725 53.050 0.057 0.000 0.878 260 N CB 1.028 39.545 38.487 0.050 0.000 0.993 260 N HN 0.322 nan 8.380 nan 0.000 0.481 261 R N 1.337 121.887 120.500 0.083 0.000 2.476 261 R HA 0.437 4.780 4.340 0.005 0.000 0.305 261 R C -1.897 174.477 176.300 0.124 0.000 0.965 261 R CA -0.459 55.706 56.100 0.108 0.000 0.867 261 R CB 1.858 32.254 30.300 0.160 0.000 1.176 261 R HN -0.085 nan 8.270 nan 0.000 0.447 262 V N 6.349 126.332 119.914 0.116 0.000 2.540 262 V HA 0.498 4.621 4.120 0.005 0.000 0.302 262 V C -0.169 176.019 176.094 0.157 0.000 1.035 262 V CA -0.747 61.618 62.300 0.109 0.000 0.873 262 V CB 1.944 33.817 31.823 0.084 0.000 0.992 262 V HN 0.676 nan 8.190 nan 0.000 0.428 263 I N 4.882 125.518 120.570 0.110 0.000 2.404 263 I HA 0.472 4.645 4.170 0.005 0.000 0.293 263 I C -0.018 176.097 176.117 -0.004 0.000 0.992 263 I CA -0.340 61.024 61.300 0.106 0.000 1.149 263 I CB 1.795 39.805 38.000 0.016 0.000 1.315 263 I HN 0.484 nan 8.210 nan 0.000 0.446 264 M N 5.235 124.903 119.600 0.113 0.000 2.999 264 M HA 0.221 4.704 4.480 0.005 0.000 0.206 264 M C -0.045 176.322 176.300 0.112 0.000 1.111 264 M CA -0.331 55.055 55.300 0.144 0.000 0.946 264 M CB 0.033 32.789 32.600 0.261 0.000 1.330 264 M HN 0.400 nan 8.290 nan 0.000 0.533 265 N N 2.737 121.387 118.700 -0.084 0.000 3.050 265 N HA 0.196 4.939 4.740 0.005 0.000 0.289 265 N C -1.385 174.020 175.510 -0.175 0.000 1.209 265 N CA 0.060 52.893 53.050 -0.361 0.000 1.154 265 N CB 0.149 38.251 38.487 -0.642 0.000 1.444 265 N HN 0.448 nan 8.380 nan 0.000 0.529 266 L N 3.550 124.664 121.223 -0.181 0.000 2.448 266 L HA 0.462 4.805 4.340 0.005 0.000 0.257 266 L C -2.053 174.651 176.870 -0.276 0.000 1.504 266 L CA -1.397 53.237 54.840 -0.344 0.000 0.852 266 L CB 1.689 43.282 42.059 -0.777 0.000 1.051 266 L HN 0.137 nan 8.230 nan 0.000 0.518 267 P HA -0.246 nan 4.420 nan 0.000 0.219 267 P C 1.131 178.179 177.300 -0.421 0.000 1.153 267 P CA 1.603 64.538 63.100 -0.275 0.000 0.865 267 P CB 0.332 31.898 31.700 -0.223 0.000 0.788 268 K N -2.206 117.858 120.400 -0.560 0.000 2.242 268 K HA 0.064 4.387 4.320 0.005 0.000 0.200 268 K C 0.981 176.918 176.600 -1.106 0.000 1.050 268 K CA 0.685 56.430 56.287 -0.904 0.000 0.981 268 K CB 0.081 31.892 32.500 -1.147 0.000 0.795 268 K HN 0.042 nan 8.250 nan 0.000 0.477 269 F N -0.086 119.749 119.950 -0.192 0.000 2.678 269 F HA 0.360 4.890 4.527 0.005 0.000 0.305 269 F C 1.635 177.581 175.800 0.244 0.000 1.090 269 F CA -0.114 57.910 58.000 0.039 0.000 1.272 269 F CB 0.166 39.247 39.000 0.134 0.000 1.060 269 F HN -0.018 nan 8.300 nan 0.000 0.576 270 A N 0.909 123.786 122.820 0.096 0.000 1.917 270 A HA -0.285 4.038 4.320 0.005 0.000 0.219 270 A C 2.089 179.979 177.584 0.510 0.000 1.182 270 A CA 2.314 54.490 52.037 0.232 0.000 0.633 270 A CB -1.512 17.384 19.000 -0.173 0.000 0.819 270 A HN 0.704 nan 8.150 nan 0.000 0.448 271 H N -1.565 117.695 119.070 0.317 0.000 2.457 271 H HA 0.011 4.570 4.556 0.005 0.000 0.297 271 H C 1.403 176.854 175.328 0.205 0.000 1.092 271 H CA 1.169 57.405 56.048 0.314 0.000 1.309 271 H CB -0.186 29.701 29.762 0.208 0.000 1.382 271 H HN 0.417 nan 8.280 nan 0.000 0.535 272 K N 0.072 120.794 120.400 0.537 0.000 2.522 272 K HA 0.059 4.382 4.320 0.005 0.000 0.194 272 K C -0.367 176.104 176.600 -0.215 0.000 1.026 272 K CA 0.117 56.441 56.287 0.061 0.000 1.119 272 K CB 0.328 32.828 32.500 -0.000 0.000 0.856 272 K HN 0.329 nan 8.250 nan 0.000 0.513 273 F N -1.131 118.961 119.950 0.237 0.000 2.838 273 F HA 0.233 4.763 4.527 0.005 0.000 0.329 273 F C 1.188 177.076 175.800 0.148 0.000 1.116 273 F CA -0.430 57.701 58.000 0.217 0.000 1.155 273 F CB 0.211 39.436 39.000 0.375 0.000 1.106 273 F HN -0.100 nan 8.300 nan 0.000 0.538 274 I N 0.242 120.937 120.570 0.210 0.000 2.208 274 I HA -0.305 3.868 4.170 0.005 0.000 0.245 274 I C 1.910 177.996 176.117 -0.052 0.000 1.097 274 I CA 1.413 62.706 61.300 -0.012 0.000 1.363 274 I CB -0.244 37.534 38.000 -0.370 0.000 1.051 274 I HN 0.079 nan 8.210 nan 0.000 0.413 275 D N 0.968 121.337 120.400 -0.053 0.000 2.116 275 D HA -0.237 4.406 4.640 0.005 0.000 0.193 275 D C 2.087 178.389 176.300 0.003 0.000 0.998 275 D CA 1.461 55.430 54.000 -0.051 0.000 0.836 275 D CB -0.204 40.560 40.800 -0.060 0.000 0.951 275 D HN 0.144 nan 8.370 nan 0.000 0.449 276 K N 0.888 121.330 120.400 0.069 0.000 2.103 276 K HA 0.058 4.380 4.320 0.005 0.000 0.204 276 K C 1.781 178.428 176.600 0.077 0.000 1.052 276 K CA 1.252 57.593 56.287 0.090 0.000 0.945 276 K CB -0.459 32.152 32.500 0.185 0.000 0.722 276 K HN 0.017 nan 8.250 nan 0.000 0.443 277 A N 0.536 123.422 122.820 0.111 0.000 1.933 277 A HA -0.064 4.259 4.320 0.005 0.000 0.218 277 A C 2.147 179.777 177.584 0.077 0.000 1.175 277 A CA 1.440 53.541 52.037 0.105 0.000 0.628 277 A CB -0.610 18.506 19.000 0.194 0.000 0.814 277 A HN 0.308 nan 8.150 nan 0.000 0.444 278 L N -0.786 120.463 121.223 0.042 0.000 2.217 278 L HA -0.125 4.218 4.340 0.005 0.000 0.211 278 L C 2.178 179.056 176.870 0.014 0.000 1.107 278 L CA 1.473 56.326 54.840 0.022 0.000 0.783 278 L CB -0.404 41.635 42.059 -0.032 0.000 0.919 278 L HN 0.429 nan 8.230 nan 0.000 0.442 279 D N 0.124 120.530 120.400 0.009 0.000 2.312 279 D HA -0.109 4.534 4.640 0.005 0.000 0.211 279 D C 2.039 178.342 176.300 0.005 0.000 0.964 279 D CA 0.896 54.898 54.000 0.002 0.000 0.877 279 D CB 0.239 41.039 40.800 -0.001 0.000 0.924 279 D HN 0.277 nan 8.370 nan 0.000 0.515 280 I N -0.558 120.021 120.570 0.014 0.000 2.385 280 I HA 0.005 4.178 4.170 0.005 0.000 0.244 280 I C 0.918 177.048 176.117 0.023 0.000 1.089 280 I CA -0.009 61.296 61.300 0.009 0.000 1.410 280 I CB 0.087 38.090 38.000 0.005 0.000 1.117 280 I HN -0.143 nan 8.210 nan 0.000 0.429 281 V N 3.418 123.355 119.914 0.039 0.000 2.599 281 V HA -0.027 4.096 4.120 0.005 0.000 0.300 281 V C 0.505 176.621 176.094 0.036 0.000 1.034 281 V CA -0.042 62.285 62.300 0.046 0.000 1.115 281 V CB 0.282 32.142 31.823 0.061 0.000 0.934 281 V HN 0.194 nan 8.190 nan 0.000 0.485 282 E N 4.703 124.925 120.200 0.037 0.000 2.392 282 E HA 0.166 4.518 4.350 0.005 0.000 0.256 282 E C -0.038 176.579 176.600 0.029 0.000 1.145 282 E CA -0.241 56.178 56.400 0.030 0.000 0.929 282 E CB 0.633 30.353 29.700 0.033 0.000 0.998 282 E HN 0.710 nan 8.360 nan 0.000 0.442 283 E N -0.605 119.609 120.200 0.023 0.000 2.404 283 E HA 0.179 4.531 4.350 0.005 0.000 0.261 283 E C 0.876 177.490 176.600 0.023 0.000 1.074 283 E CA 0.756 57.170 56.400 0.022 0.000 0.917 283 E CB 0.423 30.133 29.700 0.017 0.000 0.965 283 E HN 0.748 nan 8.360 nan 0.000 0.433 284 G N 1.933 110.747 108.800 0.023 0.000 2.304 284 G HA2 -0.298 3.664 3.960 0.005 0.000 0.252 284 G HA3 -0.298 3.664 3.960 0.005 0.000 0.252 284 G C 0.688 175.600 174.900 0.021 0.000 1.014 284 G CA -0.003 45.109 45.100 0.020 0.000 0.619 284 G HN 0.833 nan 8.290 nan 0.000 0.525 285 G N -0.778 108.038 108.800 0.026 0.000 2.716 285 G HA2 0.555 4.518 3.960 0.005 0.000 0.251 285 G HA3 0.555 4.518 3.960 0.005 0.000 0.251 285 G C 0.083 174.991 174.900 0.013 0.000 1.224 285 G CA 0.748 45.863 45.100 0.025 0.000 0.891 285 G HN 1.589 nan 8.290 nan 0.000 0.561 286 V N -0.160 119.747 119.914 -0.012 0.000 2.735 286 V HA 0.713 4.836 4.120 0.005 0.000 0.310 286 V C -0.641 175.373 176.094 -0.134 0.000 1.061 286 V CA -1.124 61.128 62.300 -0.080 0.000 0.913 286 V CB 1.719 33.456 31.823 -0.142 0.000 1.005 286 V HN 0.573 nan 8.190 nan 0.000 0.428 287 I N 6.427 126.926 120.570 -0.119 0.000 2.382 287 I HA 0.445 4.618 4.170 0.005 0.000 0.285 287 I C -0.613 175.435 176.117 -0.114 0.000 1.007 287 I CA -0.623 60.656 61.300 -0.035 0.000 1.142 287 I CB 1.112 39.229 38.000 0.194 0.000 1.289 287 I HN 0.647 nan 8.210 nan 0.000 0.453 288 H N 6.412 125.572 119.070 0.151 0.000 2.864 288 H HA 0.120 4.679 4.556 0.005 0.000 0.281 288 H C -1.052 174.396 175.328 0.201 0.000 1.093 288 H CA 0.113 56.226 56.048 0.108 0.000 1.453 288 H CB 0.459 30.311 29.762 0.150 0.000 1.462 288 H HN 0.460 nan 8.280 nan 0.000 0.480 289 Y N 4.064 124.388 120.300 0.040 0.000 2.377 289 Y HA 0.290 4.843 4.550 0.005 0.000 0.339 289 Y C -1.375 174.496 175.900 -0.048 0.000 1.011 289 Y CA -0.865 57.322 58.100 0.145 0.000 1.093 289 Y CB 0.838 39.425 38.460 0.212 0.000 1.201 289 Y HN 0.391 nan 8.280 nan 0.000 0.455 290 Y N 3.104 123.194 120.300 -0.350 0.000 2.485 290 Y HA 0.656 5.209 4.550 0.005 0.000 0.345 290 Y C 0.334 175.982 175.900 -0.419 0.000 0.998 290 Y CA -0.614 57.351 58.100 -0.224 0.000 1.059 290 Y CB 2.421 40.791 38.460 -0.150 0.000 1.234 290 Y HN 0.698 nan 8.280 nan 0.000 0.461 291 T N 1.807 116.340 114.554 -0.035 0.000 2.665 291 T HA 0.686 5.039 4.350 0.005 0.000 0.303 291 T C -2.039 172.612 174.700 -0.080 0.000 1.334 291 T CA -0.554 61.493 62.100 -0.088 0.000 1.011 291 T CB 0.791 69.734 68.868 0.124 0.000 1.573 291 T HN 0.454 nan 8.240 nan 0.000 0.492 292 I N 1.308 121.782 120.570 -0.160 0.000 2.466 292 I HA 0.720 4.893 4.170 0.005 0.000 0.289 292 I C 0.425 176.463 176.117 -0.132 0.000 1.026 292 I CA -0.574 60.589 61.300 -0.227 0.000 1.078 292 I CB 1.806 39.495 38.000 -0.517 0.000 1.249 292 I HN 0.946 nan 8.210 nan 0.000 0.429 293 G N 4.347 113.102 108.800 -0.075 0.000 2.349 293 G HA2 0.257 4.220 3.960 0.005 0.000 0.294 293 G HA3 0.257 4.220 3.960 0.005 0.000 0.294 293 G C -0.552 174.341 174.900 -0.012 0.000 1.380 293 G CA -0.581 44.492 45.100 -0.044 0.000 0.811 293 G HN 0.525 nan 8.290 nan 0.000 0.519 294 K N -0.604 119.788 120.400 -0.014 0.000 2.361 294 K HA 0.238 4.561 4.320 0.005 0.000 0.194 294 K C -0.217 176.357 176.600 -0.043 0.000 1.032 294 K CA 0.982 57.285 56.287 0.027 0.000 1.048 294 K CB 0.395 32.904 32.500 0.015 0.000 0.842 294 K HN 0.663 nan 8.250 nan 0.000 0.526 295 D N -2.496 117.824 120.400 -0.133 0.000 2.639 295 D HA 0.115 4.757 4.640 0.005 0.000 0.271 295 D C 0.045 176.193 176.300 -0.253 0.000 1.254 295 D CA -0.791 53.064 54.000 -0.242 0.000 0.810 295 D CB -0.013 40.751 40.800 -0.059 0.000 1.351 295 D HN -0.249 nan 8.370 nan 0.000 0.427 296 F N 0.262 120.242 119.950 0.050 0.000 2.456 296 F HA 0.050 4.580 4.527 0.005 0.000 0.298 296 F C 1.722 177.568 175.800 0.076 0.000 1.104 296 F CA 0.294 58.327 58.000 0.056 0.000 1.435 296 F CB -0.436 38.572 39.000 0.013 0.000 1.078 296 F HN 0.280 nan 8.300 nan 0.000 0.546 297 D N 0.827 121.355 120.400 0.214 0.000 2.170 297 D HA -0.258 4.385 4.640 0.005 0.000 0.193 297 D C 2.145 178.530 176.300 0.141 0.000 1.004 297 D CA 1.631 55.723 54.000 0.154 0.000 0.860 297 D CB -0.284 40.577 40.800 0.103 0.000 0.931 297 D HN 0.177 nan 8.370 nan 0.000 0.448 298 K N 1.086 121.564 120.400 0.129 0.000 2.097 298 K HA 0.010 4.333 4.320 0.005 0.000 0.205 298 K C 1.811 178.507 176.600 0.161 0.000 1.050 298 K CA 1.441 57.802 56.287 0.123 0.000 0.938 298 K CB -0.415 32.148 32.500 0.105 0.000 0.718 298 K HN 0.042 nan 8.250 nan 0.000 0.442 299 A N 0.761 123.715 122.820 0.223 0.000 1.872 299 A HA -0.006 4.317 4.320 0.005 0.000 0.214 299 A C 2.241 179.982 177.584 0.261 0.000 1.187 299 A CA 1.454 53.653 52.037 0.269 0.000 0.614 299 A CB -0.633 18.598 19.000 0.384 0.000 0.826 299 A HN 0.320 nan 8.150 nan 0.000 0.442 300 I N -0.593 120.157 120.570 0.300 0.000 2.194 300 I HA -0.316 3.857 4.170 0.005 0.000 0.246 300 I C 2.529 178.741 176.117 0.159 0.000 1.093 300 I CA 1.878 63.352 61.300 0.290 0.000 1.355 300 I CB -0.289 37.848 38.000 0.228 0.000 1.046 300 I HN 0.269 nan 8.210 nan 0.000 0.413 301 K N 0.808 121.281 120.400 0.121 0.000 2.063 301 K HA -0.145 4.178 4.320 0.005 0.000 0.208 301 K C 2.053 178.667 176.600 0.023 0.000 1.048 301 K CA 1.311 57.638 56.287 0.066 0.000 0.928 301 K CB -0.145 32.391 32.500 0.059 0.000 0.713 301 K HN 0.218 nan 8.250 nan 0.000 0.442 302 L N -0.565 120.669 121.223 0.018 0.000 1.955 302 L HA -0.211 4.132 4.340 0.005 0.000 0.213 302 L C 2.165 178.921 176.870 -0.191 0.000 1.072 302 L CA 1.529 56.321 54.840 -0.081 0.000 0.755 302 L CB -0.509 41.495 42.059 -0.092 0.000 0.888 302 L HN 0.164 nan 8.230 nan 0.000 0.432 303 F N 0.420 120.157 119.950 -0.355 0.000 2.065 303 F HA -0.296 4.234 4.527 0.005 0.000 0.298 303 F C 2.663 178.297 175.800 -0.276 0.000 1.112 303 F CA 1.772 59.485 58.000 -0.479 0.000 1.212 303 F CB -0.367 37.987 39.000 -1.076 0.000 0.975 303 F HN 0.134 nan 8.300 nan 0.000 0.476 304 E N 0.064 120.261 120.200 -0.006 0.000 2.085 304 E HA -0.241 4.111 4.350 0.005 0.000 0.194 304 E C 1.687 178.268 176.600 -0.032 0.000 0.994 304 E CA 1.273 57.674 56.400 0.002 0.000 0.801 304 E CB -0.333 29.387 29.700 0.033 0.000 0.743 304 E HN 0.402 nan 8.360 nan 0.000 0.453 305 K N 0.511 120.882 120.400 -0.049 0.000 2.643 305 K HA -0.062 4.261 4.320 0.005 0.000 0.193 305 K C 1.038 177.587 176.600 -0.085 0.000 1.027 305 K CA 0.570 56.823 56.287 -0.057 0.000 1.033 305 K CB 0.150 32.617 32.500 -0.054 0.000 0.827 305 K HN 0.024 nan 8.250 nan 0.000 0.500 306 K N -0.992 119.344 120.400 -0.107 0.000 2.562 306 K HA 0.096 4.419 4.320 0.005 0.000 0.218 306 K C -0.301 176.242 176.600 -0.094 0.000 1.374 306 K CA 0.072 56.282 56.287 -0.128 0.000 0.996 306 K CB 1.073 33.439 32.500 -0.224 0.000 1.127 306 K HN 0.271 nan 8.250 nan 0.000 0.603 307 C N -1.320 117.944 119.300 -0.061 0.000 3.197 307 C HA 0.347 4.810 4.460 0.005 0.000 0.343 307 C C -1.800 173.189 174.990 -0.001 0.000 1.291 307 C CA -1.436 57.565 59.018 -0.027 0.000 1.191 307 C CB 0.939 28.668 27.740 -0.019 0.000 1.444 307 C HN 0.231 nan 8.230 nan 0.000 0.468 308 D N 0.948 121.354 120.400 0.009 0.000 2.316 308 D HA 0.610 5.253 4.640 0.005 0.000 0.245 308 D C 0.244 176.567 176.300 0.039 0.000 1.171 308 D CA 0.209 54.221 54.000 0.020 0.000 0.856 308 D CB 0.676 41.485 40.800 0.015 0.000 1.090 308 D HN 1.183 nan 8.370 nan 0.000 0.476 309 C N 2.424 121.759 119.300 0.058 0.000 3.080 309 C HA 0.819 5.282 4.460 0.005 0.000 0.307 309 C C -0.624 174.426 174.990 0.100 0.000 1.311 309 C CA -0.978 58.096 59.018 0.093 0.000 1.533 309 C CB 1.356 29.175 27.740 0.131 0.000 1.970 309 C HN 0.695 nan 8.230 nan 0.000 0.467 310 E N 0.783 121.042 120.200 0.097 0.000 2.248 310 E HA 0.582 4.935 4.350 0.005 0.000 0.267 310 E C -1.421 175.185 176.600 0.010 0.000 0.877 310 E CA -0.525 55.903 56.400 0.046 0.000 0.759 310 E CB 2.262 31.967 29.700 0.009 0.000 1.182 310 E HN 0.681 nan 8.360 nan 0.000 0.418 311 V N 6.880 126.754 119.914 -0.067 0.000 2.356 311 V HA 0.056 4.179 4.120 0.005 0.000 0.258 311 V C 1.510 177.456 176.094 -0.247 0.000 1.065 311 V CA 0.057 62.192 62.300 -0.275 0.000 0.935 311 V CB 0.316 31.945 31.823 -0.324 0.000 1.061 311 V HN 0.828 nan 8.190 nan 0.000 0.484 312 L N 2.625 123.701 121.223 -0.245 0.000 1.976 312 L HA 0.005 4.348 4.340 0.005 0.000 0.209 312 L C 1.173 177.926 176.870 -0.194 0.000 1.071 312 L CA 1.657 56.394 54.840 -0.173 0.000 0.746 312 L CB 0.053 42.033 42.059 -0.132 0.000 0.890 312 L HN 0.722 nan 8.230 nan 0.000 0.432 313 E N -0.255 119.790 120.200 -0.259 0.000 2.429 313 E HA 0.402 4.755 4.350 0.005 0.000 0.276 313 E C -1.436 174.933 176.600 -0.385 0.000 0.953 313 E CA -0.879 55.366 56.400 -0.258 0.000 0.787 313 E CB 2.037 31.639 29.700 -0.163 0.000 1.307 313 E HN 0.127 nan 8.360 nan 0.000 0.458 314 K N 2.324 122.466 120.400 -0.430 0.000 2.616 314 K HA 0.470 4.793 4.320 0.005 0.000 0.255 314 K C -1.146 175.125 176.600 -0.548 0.000 0.995 314 K CA -0.903 55.001 56.287 -0.638 0.000 0.860 314 K CB 1.657 33.513 32.500 -1.074 0.000 1.264 314 K HN 0.630 nan 8.250 nan 0.000 0.451 315 R N 2.467 122.853 120.500 -0.189 0.000 2.869 315 R HA 0.552 4.895 4.340 0.005 0.000 0.263 315 R C -1.213 175.243 176.300 0.260 0.000 1.066 315 R CA -1.040 55.095 56.100 0.058 0.000 0.960 315 R CB 1.248 31.543 30.300 -0.009 0.000 1.221 315 R HN 0.558 nan 8.270 nan 0.000 0.474 316 I N 2.778 123.452 120.570 0.173 0.000 2.312 316 I HA 0.110 4.282 4.170 0.005 0.000 0.291 316 I C 1.072 177.225 176.117 0.059 0.000 1.031 316 I CA -0.560 60.773 61.300 0.055 0.000 1.293 316 I CB 1.942 39.846 38.000 -0.160 0.000 1.403 316 I HN 0.507 nan 8.210 nan 0.000 0.484 317 V N 5.888 125.869 119.914 0.112 0.000 2.346 317 V HA -0.052 4.071 4.120 0.005 0.000 0.244 317 V C 0.660 176.831 176.094 0.129 0.000 1.037 317 V CA 1.346 63.731 62.300 0.142 0.000 1.029 317 V CB -0.678 31.280 31.823 0.224 0.000 0.663 317 V HN 0.892 nan 8.190 nan 0.000 0.454 318 K N -1.003 119.494 120.400 0.161 0.000 2.685 318 K HA 0.259 4.582 4.320 0.005 0.000 0.290 318 K C -0.961 175.806 176.600 0.279 0.000 1.018 318 K CA -0.431 55.960 56.287 0.173 0.000 0.860 318 K CB 1.532 34.115 32.500 0.140 0.000 1.498 318 K HN -0.055 nan 8.250 nan 0.000 0.390 319 S N 0.681 116.540 115.700 0.264 0.000 2.531 319 S HA 0.116 4.589 4.470 0.005 0.000 0.279 319 S C 0.159 174.844 174.600 0.141 0.000 1.305 319 S CA -0.358 57.991 58.200 0.247 0.000 1.058 319 S CB 0.078 63.351 63.200 0.122 0.000 0.899 319 S HN 0.623 nan 8.310 nan 0.000 0.493 320 Y N 4.658 124.942 120.300 -0.028 0.000 2.500 320 Y HA 0.577 5.130 4.550 0.005 0.000 0.284 320 Y C 0.412 176.269 175.900 -0.071 0.000 1.118 320 Y CA 0.851 58.928 58.100 -0.038 0.000 1.241 320 Y CB 0.091 38.526 38.460 -0.041 0.000 1.171 320 Y HN 0.843 nan 8.280 nan 0.000 0.540 321 A N -0.543 122.228 122.820 -0.080 0.000 2.536 321 A HA 0.542 4.865 4.320 0.005 0.000 0.293 321 A C -2.818 174.688 177.584 -0.130 0.000 1.119 321 A CA -1.461 50.487 52.037 -0.148 0.000 0.654 321 A CB 0.094 19.068 19.000 -0.044 0.000 1.291 321 A HN -0.086 nan 8.150 nan 0.000 0.439 322 P HA 0.303 nan 4.420 nan 0.000 0.256 322 P C 0.226 177.447 177.300 -0.132 0.000 1.189 322 P CA 0.912 63.950 63.100 -0.104 0.000 0.808 322 P CB 0.192 31.853 31.700 -0.066 0.000 0.793 323 R N 0.626 120.998 120.500 -0.214 0.000 3.936 323 R HA -0.190 4.153 4.340 0.005 0.000 0.366 323 R C -0.527 175.563 176.300 -0.350 0.000 1.158 323 R CA 1.031 56.977 56.100 -0.258 0.000 0.969 323 R CB -1.370 28.860 30.300 -0.116 0.000 1.504 323 R HN 0.525 nan 8.270 nan 0.000 0.538 324 E N -0.887 119.067 120.200 -0.409 0.000 2.288 324 E HA 0.478 4.831 4.350 0.005 0.000 0.268 324 E C -1.259 175.111 176.600 -0.383 0.000 0.885 324 E CA -0.780 55.453 56.400 -0.278 0.000 0.767 324 E CB 1.413 31.104 29.700 -0.016 0.000 1.220 324 E HN 0.084 nan 8.360 nan 0.000 0.427 325 Y N 0.308 120.627 120.300 0.031 0.000 2.576 325 Y HA 0.471 5.024 4.550 0.005 0.000 0.346 325 Y C -0.191 175.713 175.900 0.005 0.000 1.018 325 Y CA -0.945 57.178 58.100 0.039 0.000 1.050 325 Y CB 1.242 39.689 38.460 -0.020 0.000 1.280 325 Y HN 0.345 nan 8.280 nan 0.000 0.474 326 I N 3.345 124.060 120.570 0.242 0.000 2.342 326 I HA 0.297 4.470 4.170 0.005 0.000 0.291 326 I C -0.842 175.365 176.117 0.150 0.000 1.010 326 I CA -0.193 61.192 61.300 0.141 0.000 1.308 326 I CB 0.548 38.654 38.000 0.177 0.000 1.400 326 I HN 0.305 nan 8.210 nan 0.000 0.488 327 L N 6.265 127.558 121.223 0.116 0.000 2.330 327 L HA 0.793 5.136 4.340 0.005 0.000 0.271 327 L C -0.134 176.809 176.870 0.122 0.000 1.013 327 L CA -0.703 54.227 54.840 0.150 0.000 0.816 327 L CB 1.848 43.977 42.059 0.117 0.000 1.287 327 L HN 0.586 nan 8.230 nan 0.000 0.435 328 A N 3.128 125.995 122.820 0.079 0.000 2.330 328 A HA 0.866 5.189 4.320 0.005 0.000 0.313 328 A C -1.244 176.248 177.584 -0.154 0.000 1.124 328 A CA -0.363 51.533 52.037 -0.236 0.000 0.774 328 A CB 1.072 19.850 19.000 -0.370 0.000 1.198 328 A HN 0.480 nan 8.150 nan 0.000 0.465 329 L N 2.014 123.117 121.223 -0.200 0.000 2.410 329 L HA 0.480 4.823 4.340 0.005 0.000 0.270 329 L C -1.274 175.295 176.870 -0.502 0.000 0.983 329 L CA -0.240 54.341 54.840 -0.432 0.000 0.822 329 L CB 2.337 44.051 42.059 -0.576 0.000 1.285 329 L HN 0.532 nan 8.230 nan 0.000 0.409 330 D N 3.004 123.077 120.400 -0.545 0.000 2.454 330 D HA 0.407 5.050 4.640 0.005 0.000 0.225 330 D C -0.805 175.173 176.300 -0.536 0.000 1.081 330 D CA 0.076 53.839 54.000 -0.394 0.000 0.864 330 D CB 0.534 41.238 40.800 -0.160 0.000 1.040 330 D HN 0.050 nan 8.370 nan 0.000 0.517 331 F N 1.383 121.134 119.950 -0.332 0.000 2.404 331 F HA 0.255 4.785 4.527 0.005 0.000 0.345 331 F C 1.227 176.914 175.800 -0.189 0.000 1.110 331 F CA -0.724 57.093 58.000 -0.305 0.000 1.130 331 F CB 1.161 39.861 39.000 -0.499 0.000 1.129 331 F HN -0.067 nan 8.300 nan 0.000 0.500 332 K N 4.704 125.131 120.400 0.045 0.000 2.253 332 K HA 0.346 4.669 4.320 0.005 0.000 0.277 332 K C -0.928 175.712 176.600 0.066 0.000 1.053 332 K CA -0.517 55.785 56.287 0.026 0.000 0.892 332 K CB 0.434 32.937 32.500 0.004 0.000 1.102 332 K HN 0.483 nan 8.250 nan 0.000 0.469 333 I N 5.330 125.938 120.570 0.064 0.000 2.269 333 I HA 0.058 4.231 4.170 0.005 0.000 0.293 333 I C -0.659 175.484 176.117 0.043 0.000 1.106 333 I CA -0.697 60.644 61.300 0.068 0.000 1.248 333 I CB -0.435 37.611 38.000 0.078 0.000 1.444 333 I HN 0.552 nan 8.210 nan 0.000 0.497 334 N N 6.720 125.442 118.700 0.036 0.000 2.444 334 N HA 0.372 5.115 4.740 0.005 0.000 0.262 334 N C -0.580 174.942 175.510 0.020 0.000 0.974 334 N CA -0.949 52.115 53.050 0.025 0.000 0.933 334 N CB 1.486 39.985 38.487 0.020 0.000 1.137 334 N HN 0.427 nan 8.380 nan 0.000 0.498 335 K N 1.562 121.971 120.400 0.016 0.000 6.490 335 K HA -0.266 4.057 4.320 0.005 0.000 0.811 335 K C -1.170 175.433 176.600 0.006 0.000 2.112 335 K CA 0.466 56.759 56.287 0.009 0.000 1.664 335 K CB -0.591 31.914 32.500 0.007 0.000 2.161 335 K HN 1.025 nan 8.250 nan 0.000 0.289 336 K N 0.000 120.401 120.400 0.002 0.000 2.780 336 K HA 0.000 4.323 4.320 0.005 0.000 0.191 336 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 336 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543