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 1j9r_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.074 52.037 0.061 0.000 0.836 4 A CB 0.000 19.071 19.000 0.118 0.000 0.831 5 T N -0.129 114.430 114.554 0.008 0.000 2.816 5 T HA 0.615 4.965 4.350 0.000 0.000 0.282 5 T C 1.502 176.182 174.700 -0.033 0.000 0.993 5 T CA 0.266 62.362 62.100 -0.007 0.000 0.994 5 T CB 1.412 70.274 68.868 -0.009 0.000 1.025 5 T HN 1.969 nan 8.240 nan 0.000 0.529 6 A N 0.887 123.685 122.820 -0.035 0.000 1.978 6 A HA 0.156 4.476 4.320 0.000 0.000 0.220 6 A C 2.572 180.116 177.584 -0.068 0.000 1.170 6 A CA 1.803 53.805 52.037 -0.058 0.000 0.636 6 A CB -1.489 17.487 19.000 -0.041 0.000 0.810 6 A HN 1.208 nan 8.150 nan 0.000 0.448 7 A N -0.037 122.754 122.820 -0.049 0.000 1.897 7 A HA -0.125 4.195 4.320 0.000 0.000 0.215 7 A C 1.894 179.445 177.584 -0.056 0.000 1.181 7 A CA 1.470 53.479 52.037 -0.047 0.000 0.620 7 A CB -0.476 18.505 19.000 -0.031 0.000 0.821 7 A HN 0.626 nan 8.150 nan 0.000 0.443 8 E N -0.211 119.958 120.200 -0.051 0.000 2.106 8 E HA -0.126 4.224 4.350 0.000 0.000 0.192 8 E C 1.833 178.380 176.600 -0.089 0.000 0.984 8 E CA 1.144 57.514 56.400 -0.049 0.000 0.806 8 E CB -0.284 29.402 29.700 -0.024 0.000 0.750 8 E HN 0.698 nan 8.360 nan 0.000 0.458 9 I N 1.225 121.709 120.570 -0.143 0.000 2.202 9 I HA -0.202 3.968 4.170 0.000 0.000 0.242 9 I C 2.500 178.485 176.117 -0.220 0.000 1.091 9 I CA 0.852 61.985 61.300 -0.278 0.000 1.368 9 I CB -0.267 37.489 38.000 -0.406 0.000 1.058 9 I HN 0.055 nan 8.210 nan 0.000 0.410 10 A N 0.572 123.300 122.820 -0.154 0.000 2.125 10 A HA -0.035 4.285 4.320 0.000 0.000 0.219 10 A C 2.324 179.853 177.584 -0.092 0.000 1.156 10 A CA 1.620 53.587 52.037 -0.116 0.000 0.671 10 A CB -0.557 18.392 19.000 -0.086 0.000 0.794 10 A HN 0.453 nan 8.150 nan 0.000 0.459 11 A N -0.804 121.965 122.820 -0.085 0.000 2.178 11 A HA 0.439 4.759 4.320 0.000 0.000 0.211 11 A C 0.886 178.433 177.584 -0.061 0.000 1.157 11 A CA -0.219 51.780 52.037 -0.062 0.000 0.780 11 A CB -0.229 18.742 19.000 -0.048 0.000 0.828 11 A HN 0.419 nan 8.150 nan 0.000 0.476 12 L N 1.758 122.933 121.223 -0.081 0.000 2.461 12 L HA 0.207 4.547 4.340 0.000 0.000 0.272 12 L C -1.818 175.015 176.870 -0.061 0.000 1.197 12 L CA -1.743 53.059 54.840 -0.065 0.000 0.836 12 L CB 0.197 42.208 42.059 -0.080 0.000 1.105 12 L HN 0.168 nan 8.230 nan 0.000 0.477 13 P HA 0.164 nan 4.420 nan 0.000 0.272 13 P C -1.185 176.084 177.300 -0.052 0.000 1.223 13 P CA -0.243 62.831 63.100 -0.044 0.000 0.784 13 P CB 0.726 32.406 31.700 -0.034 0.000 0.923 14 R N 1.367 121.831 120.500 -0.060 0.000 2.621 14 R HA 0.380 4.720 4.340 0.000 0.000 0.292 14 R C -0.227 176.024 176.300 -0.083 0.000 0.969 14 R CA -0.756 55.299 56.100 -0.075 0.000 0.887 14 R CB 2.204 32.456 30.300 -0.081 0.000 1.180 14 R HN 0.551 nan 8.270 nan 0.000 0.450 15 Q N 1.178 120.912 119.800 -0.110 0.000 2.292 15 Q HA 0.409 4.749 4.340 0.000 0.000 0.270 15 Q C -1.122 174.757 176.000 -0.203 0.000 1.024 15 Q CA -1.238 54.489 55.803 -0.126 0.000 0.768 15 Q CB 2.271 30.949 28.738 -0.101 0.000 1.250 15 Q HN 0.170 nan 8.270 nan 0.000 0.447 16 K N 2.358 122.650 120.400 -0.180 0.000 2.276 16 K HA 0.374 4.694 4.320 0.000 0.000 0.285 16 K C -1.366 175.079 176.600 -0.258 0.000 1.062 16 K CA -0.362 55.792 56.287 -0.221 0.000 0.918 16 K CB 1.122 33.540 32.500 -0.137 0.000 1.055 16 K HN 0.577 nan 8.250 nan 0.000 0.477 17 V N 3.983 123.646 119.914 -0.419 0.000 2.547 17 V HA 0.324 4.444 4.120 0.000 0.000 0.299 17 V C -0.454 175.501 176.094 -0.231 0.000 1.040 17 V CA -0.865 61.190 62.300 -0.409 0.000 0.913 17 V CB 1.619 32.975 31.823 -0.778 0.000 0.992 17 V HN 0.744 nan 8.190 nan 0.000 0.449 18 E N 3.257 123.388 120.200 -0.115 0.000 2.115 18 E HA 0.497 4.847 4.350 0.000 0.000 0.282 18 E C -0.670 175.969 176.600 0.064 0.000 0.987 18 E CA -0.162 56.235 56.400 -0.005 0.000 0.797 18 E CB 1.112 30.822 29.700 0.017 0.000 1.086 18 E HN 0.492 nan 8.360 nan 0.000 0.397 19 L N 3.025 124.326 121.223 0.130 0.000 2.452 19 L HA 0.326 4.666 4.340 0.000 0.000 0.267 19 L C 0.051 177.043 176.870 0.203 0.000 1.188 19 L CA -0.551 54.418 54.840 0.214 0.000 0.821 19 L CB 0.424 42.613 42.059 0.216 0.000 1.102 19 L HN 0.323 nan 8.230 nan 0.000 0.470 20 V N -2.034 118.032 119.914 0.254 0.000 2.864 20 V HA 0.517 4.637 4.120 0.000 0.000 0.314 20 V C -0.630 175.613 176.094 0.248 0.000 1.073 20 V CA -1.111 61.325 62.300 0.226 0.000 0.956 20 V CB 1.904 33.872 31.823 0.241 0.000 1.023 20 V HN 0.527 nan 8.190 nan 0.000 0.435 21 D N 3.186 123.726 120.400 0.233 0.000 2.382 21 D HA 0.384 5.024 4.640 0.000 0.000 0.245 21 D C -2.465 174.006 176.300 0.285 0.000 1.120 21 D CA -1.052 53.087 54.000 0.233 0.000 0.890 21 D CB 1.086 42.001 40.800 0.191 0.000 1.201 21 D HN 0.502 nan 8.370 nan 0.000 0.433 22 P HA 0.074 nan 4.420 nan 0.000 0.270 22 P C -1.806 175.504 177.300 0.017 0.000 1.223 22 P CA -0.879 62.296 63.100 0.124 0.000 0.785 22 P CB 0.226 31.951 31.700 0.042 0.000 0.923 23 P HA 0.012 nan 4.420 nan 0.000 0.245 23 P C -0.260 176.931 177.300 -0.183 0.000 1.212 23 P CA 0.463 63.401 63.100 -0.269 0.000 0.774 23 P CB 0.067 31.487 31.700 -0.466 0.000 0.999 24 F N 0.025 120.090 119.950 0.192 0.000 2.403 24 F HA 0.246 4.773 4.527 0.000 0.000 0.320 24 F C 1.124 177.016 175.800 0.153 0.000 1.176 24 F CA -0.529 57.574 58.000 0.171 0.000 1.206 24 F CB 0.397 39.479 39.000 0.137 0.000 1.235 24 F HN -0.358 nan 8.300 nan 0.000 0.565 25 V N 0.749 120.836 119.914 0.288 0.000 2.656 25 V HA 0.207 4.327 4.120 0.000 0.000 0.307 25 V C -0.056 176.160 176.094 0.204 0.000 1.051 25 V CA -1.089 61.314 62.300 0.171 0.000 0.893 25 V CB 1.524 33.384 31.823 0.061 0.000 0.999 25 V HN 0.805 nan 8.190 nan 0.000 0.426 26 H N 2.849 122.066 119.070 0.245 0.000 2.852 26 H HA 0.440 4.996 4.556 0.000 0.000 0.362 26 H C 0.249 175.764 175.328 0.310 0.000 1.122 26 H CA 0.012 56.204 56.048 0.240 0.000 1.419 26 H CB 0.868 30.769 29.762 0.231 0.000 1.401 26 H HN 0.793 nan 8.280 nan 0.000 0.609 27 A N 3.594 126.637 122.820 0.372 0.000 2.565 27 A HA 0.156 4.476 4.320 0.000 0.000 0.237 27 A C 0.183 177.993 177.584 0.376 0.000 1.053 27 A CA 0.545 52.725 52.037 0.239 0.000 0.755 27 A CB -0.340 18.748 19.000 0.147 0.000 0.980 27 A HN 1.057 nan 8.150 nan 0.000 0.506 28 H N -0.478 118.681 119.070 0.148 0.000 2.967 28 H HA 0.621 5.177 4.556 -0.000 0.000 0.318 28 H C -1.340 174.065 175.328 0.129 0.000 1.375 28 H CA -0.211 55.938 56.048 0.169 0.000 1.132 28 H CB 0.819 30.658 29.762 0.128 0.000 1.848 28 H HN 0.586 nan 8.280 nan 0.000 0.524 29 S N -0.029 115.826 115.700 0.258 0.000 2.437 29 S HA 0.151 4.621 4.470 0.000 0.000 0.305 29 S C 0.827 175.615 174.600 0.313 0.000 1.109 29 S CA -0.479 57.807 58.200 0.143 0.000 1.099 29 S CB 1.440 64.692 63.200 0.087 0.000 1.004 29 S HN 0.637 nan 8.310 nan 0.000 0.475 30 Q N 2.336 122.211 119.800 0.124 0.000 2.050 30 Q HA -0.017 4.323 4.340 0.000 0.000 0.202 30 Q C 0.197 176.344 176.000 0.244 0.000 0.980 30 Q CA 1.101 56.983 55.803 0.131 0.000 0.840 30 Q CB -0.001 28.621 28.738 -0.193 0.000 0.898 30 Q HN 0.538 nan 8.270 nan 0.000 0.424 31 V N 1.477 121.448 119.914 0.095 0.000 2.465 31 V HA 0.290 4.410 4.120 0.000 0.000 0.279 31 V C -0.024 176.004 176.094 -0.111 0.000 1.045 31 V CA -0.650 61.670 62.300 0.032 0.000 0.938 31 V CB 1.018 32.827 31.823 -0.023 0.000 0.986 31 V HN 0.265 nan 8.190 nan 0.000 0.467 32 A N 5.110 127.732 122.820 -0.331 0.000 2.540 32 A HA 0.203 4.523 4.320 0.000 0.000 0.239 32 A C 0.394 177.804 177.584 -0.291 0.000 1.061 32 A CA -0.079 51.558 52.037 -0.666 0.000 0.758 32 A CB 0.003 18.686 19.000 -0.528 0.000 0.991 32 A HN 0.770 nan 8.150 nan 0.000 0.502 33 E N 1.634 121.685 120.200 -0.249 0.000 2.130 33 E HA 0.435 4.785 4.350 0.000 0.000 0.284 33 E C 1.096 177.638 176.600 -0.096 0.000 1.018 33 E CA 1.086 57.414 56.400 -0.120 0.000 0.817 33 E CB 0.857 30.513 29.700 -0.074 0.000 1.078 33 E HN 1.274 nan 8.360 nan 0.000 0.396 34 G N 3.133 111.890 108.800 -0.071 0.000 2.598 34 G HA2 -0.269 3.691 3.960 0.000 0.000 0.269 34 G HA3 -0.269 3.691 3.960 0.000 0.000 0.269 34 G C 0.503 175.374 174.900 -0.049 0.000 1.289 34 G CA -0.398 44.672 45.100 -0.051 0.000 0.926 34 G HN 0.695 nan 8.290 nan 0.000 0.567 35 G N -0.262 108.521 108.800 -0.029 0.000 2.525 35 G HA2 0.639 4.599 3.960 0.000 0.000 0.287 35 G HA3 0.639 4.599 3.960 0.000 0.000 0.287 35 G C -2.328 172.571 174.900 -0.002 0.000 1.350 35 G CA -0.240 44.851 45.100 -0.014 0.000 1.039 35 G HN 0.706 nan 8.290 nan 0.000 0.513 36 P HA 0.160 nan 4.420 nan 0.000 0.262 36 P C -0.404 176.939 177.300 0.071 0.000 1.182 36 P CA 0.600 63.736 63.100 0.061 0.000 0.761 36 P CB 0.527 32.288 31.700 0.101 0.000 0.795 37 K N 1.227 121.674 120.400 0.078 0.000 2.395 37 K HA 0.562 4.882 4.320 0.000 0.000 0.245 37 K C -1.059 175.591 176.600 0.084 0.000 1.017 37 K CA -1.135 55.183 56.287 0.051 0.000 0.852 37 K CB 1.908 34.415 32.500 0.012 0.000 1.311 37 K HN -0.009 nan 8.250 nan 0.000 0.452 38 V N 2.487 122.409 119.914 0.012 0.000 2.304 38 V HA 0.133 4.253 4.120 0.000 0.000 0.269 38 V C -0.338 175.715 176.094 -0.068 0.000 1.036 38 V CA -0.809 61.486 62.300 -0.009 0.000 0.840 38 V CB 0.962 32.735 31.823 -0.085 0.000 1.036 38 V HN 0.411 nan 8.190 nan 0.000 0.466 39 V N 5.021 124.890 119.914 -0.075 0.000 2.455 39 V HA 0.260 4.380 4.120 0.000 0.000 0.273 39 V C 0.404 176.317 176.094 -0.302 0.000 1.045 39 V CA -0.469 61.710 62.300 -0.203 0.000 0.976 39 V CB 0.744 32.487 31.823 -0.133 0.000 0.993 39 V HN 0.855 nan 8.190 nan 0.000 0.475 40 E N 4.574 124.524 120.200 -0.416 0.000 2.197 40 E HA 0.614 4.964 4.350 0.000 0.000 0.281 40 E C -1.271 174.999 176.600 -0.550 0.000 0.995 40 E CA -0.205 55.996 56.400 -0.332 0.000 0.808 40 E CB 1.445 31.025 29.700 -0.200 0.000 1.093 40 E HN 0.555 nan 8.360 nan 0.000 0.394 41 F N 0.482 120.390 119.950 -0.069 0.000 2.588 41 F HA 0.470 4.997 4.527 0.000 0.000 0.314 41 F C 0.130 175.914 175.800 -0.027 0.000 1.069 41 F CA -0.725 57.240 58.000 -0.058 0.000 0.931 41 F CB 2.511 41.476 39.000 -0.058 0.000 1.260 41 F HN 0.159 nan 8.300 nan 0.000 0.465 42 T N 3.312 117.977 114.554 0.186 0.000 2.921 42 T HA 0.639 4.989 4.350 0.000 0.000 0.297 42 T C -0.785 173.989 174.700 0.123 0.000 1.013 42 T CA -0.651 61.520 62.100 0.119 0.000 0.990 42 T CB 1.273 70.183 68.868 0.071 0.000 1.023 42 T HN 0.410 nan 8.240 nan 0.000 0.447 43 M N 2.904 122.573 119.600 0.114 0.000 2.326 43 M HA 0.477 4.957 4.480 0.000 0.000 0.292 43 M C -1.142 175.235 176.300 0.128 0.000 1.081 43 M CA -0.947 54.429 55.300 0.127 0.000 0.919 43 M CB 2.547 35.228 32.600 0.135 0.000 1.634 43 M HN 0.249 nan 8.290 nan 0.000 0.451 44 V N 4.295 124.274 119.914 0.108 0.000 2.427 44 V HA 0.460 4.580 4.120 0.000 0.000 0.286 44 V C 0.015 176.142 176.094 0.056 0.000 1.034 44 V CA -0.586 61.760 62.300 0.076 0.000 0.893 44 V CB 1.782 33.637 31.823 0.054 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.755 125.327 120.570 0.003 0.000 2.395 45 I HA 0.323 4.493 4.170 0.000 0.000 0.289 45 I C 0.095 176.137 176.117 -0.124 0.000 1.023 45 I CA -0.067 61.152 61.300 -0.134 0.000 1.350 45 I CB 0.674 38.501 38.000 -0.289 0.000 1.409 45 I HN 0.516 nan 8.210 nan 0.000 0.507 46 E N 6.454 126.567 120.200 -0.144 0.000 2.216 46 E HA 0.317 4.667 4.350 0.000 0.000 0.260 46 E C -1.016 175.511 176.600 -0.122 0.000 0.880 46 E CA -0.558 55.786 56.400 -0.093 0.000 0.765 46 E CB 1.799 31.473 29.700 -0.043 0.000 1.174 46 E HN 0.504 nan 8.360 nan 0.000 0.417 47 E N 3.005 123.154 120.200 -0.085 0.000 2.194 47 E HA 0.247 4.597 4.350 0.000 0.000 0.284 47 E C -0.138 176.444 176.600 -0.029 0.000 1.035 47 E CA -0.185 56.176 56.400 -0.065 0.000 0.836 47 E CB 0.925 30.619 29.700 -0.010 0.000 1.070 47 E HN 0.322 nan 8.360 nan 0.000 0.401 48 K N 1.658 122.034 120.400 -0.039 0.000 2.551 48 K HA 0.418 4.738 4.320 0.000 0.000 0.269 48 K C -1.075 175.471 176.600 -0.090 0.000 0.949 48 K CA -1.101 55.161 56.287 -0.041 0.000 0.849 48 K CB 1.561 34.034 32.500 -0.046 0.000 1.411 48 K HN 0.066 nan 8.250 nan 0.000 0.432 49 K N 2.406 122.726 120.400 -0.134 0.000 2.297 49 K HA 0.361 4.681 4.320 0.000 0.000 0.286 49 K C 0.005 176.494 176.600 -0.186 0.000 1.053 49 K CA -0.478 55.654 56.287 -0.258 0.000 0.940 49 K CB 0.538 32.864 32.500 -0.289 0.000 1.019 49 K HN 0.599 nan 8.250 nan 0.000 0.475 50 I N -1.122 119.320 120.570 -0.212 0.000 2.740 50 I HA 0.499 4.669 4.170 0.000 0.000 0.303 50 I C -0.656 175.331 176.117 -0.216 0.000 1.044 50 I CA -1.330 59.865 61.300 -0.176 0.000 1.064 50 I CB 1.870 39.780 38.000 -0.150 0.000 1.249 50 I HN 0.097 nan 8.210 nan 0.000 0.433 51 V N 5.116 124.927 119.914 -0.173 0.000 2.427 51 V HA 0.298 4.418 4.120 0.000 0.000 0.286 51 V C 0.887 176.860 176.094 -0.202 0.000 1.034 51 V CA -0.397 61.795 62.300 -0.181 0.000 0.893 51 V CB 1.468 33.221 31.823 -0.117 0.000 0.982 51 V HN 0.809 nan 8.190 nan 0.000 0.452 52 I N 0.301 120.701 120.570 -0.283 0.000 4.082 52 I HA 0.489 4.659 4.170 0.000 0.000 0.337 52 I C -0.063 175.949 176.117 -0.175 0.000 1.352 52 I CA -0.139 60.991 61.300 -0.283 0.000 1.097 52 I CB 0.480 38.152 38.000 -0.547 0.000 1.048 52 I HN 0.680 nan 8.210 nan 0.000 0.393 53 D N -1.467 118.859 120.400 -0.124 0.000 2.639 53 D HA 0.154 4.794 4.640 0.000 0.000 0.271 53 D C -0.242 176.044 176.300 -0.023 0.000 1.254 53 D CA -0.550 53.429 54.000 -0.035 0.000 0.810 53 D CB 0.653 41.480 40.800 0.045 0.000 1.351 53 D HN -0.219 nan 8.370 nan 0.000 0.427 54 D N -0.229 120.172 120.400 0.001 0.000 2.263 54 D HA 0.025 4.665 4.640 0.000 0.000 0.208 54 D C 1.790 178.096 176.300 0.011 0.000 0.971 54 D CA 1.626 55.628 54.000 0.003 0.000 0.867 54 D CB -0.254 40.552 40.800 0.009 0.000 0.929 54 D HN 0.522 nan 8.370 nan 0.000 0.492 55 A N -0.425 122.412 122.820 0.030 0.000 2.119 55 A HA 0.350 4.670 4.320 0.000 0.000 0.216 55 A C 1.881 179.480 177.584 0.025 0.000 1.152 55 A CA 1.347 53.410 52.037 0.043 0.000 0.708 55 A CB -0.115 18.941 19.000 0.094 0.000 0.805 55 A HN 0.276 nan 8.150 nan 0.000 0.460 56 G N -1.914 106.884 108.800 -0.004 0.000 2.163 56 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 56 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 56 G C 0.307 175.174 174.900 -0.055 0.000 0.991 56 G CA 0.134 45.216 45.100 -0.030 0.000 0.653 56 G HN 0.590 nan 8.290 nan 0.000 0.518 57 T N 1.543 116.059 114.554 -0.064 0.000 2.905 57 T HA 0.320 4.670 4.350 0.000 0.000 0.299 57 T C 0.397 174.962 174.700 -0.224 0.000 1.024 57 T CA 0.786 62.804 62.100 -0.137 0.000 1.151 57 T CB 1.101 69.790 68.868 -0.299 0.000 0.987 57 T HN 0.432 nan 8.240 nan 0.000 0.535 58 E N 1.406 121.498 120.200 -0.181 0.000 2.214 58 E HA 0.591 4.941 4.350 0.000 0.000 0.274 58 E C -0.914 175.537 176.600 -0.248 0.000 0.977 58 E CA -0.763 55.511 56.400 -0.210 0.000 0.827 58 E CB 1.669 31.285 29.700 -0.141 0.000 1.130 58 E HN 0.256 nan 8.360 nan 0.000 0.394 59 V N 2.813 122.534 119.914 -0.321 0.000 2.686 59 V HA 0.113 4.233 4.120 0.000 0.000 0.306 59 V C -0.807 175.136 176.094 -0.252 0.000 1.065 59 V CA -0.761 61.359 62.300 -0.300 0.000 0.894 59 V CB 1.943 33.396 31.823 -0.618 0.000 1.004 59 V HN 0.702 nan 8.190 nan 0.000 0.424 60 H N 3.812 122.840 119.070 -0.070 0.000 3.014 60 H HA 0.469 5.025 4.556 -0.000 0.000 0.266 60 H C 0.466 175.728 175.328 -0.109 0.000 1.455 60 H CA 0.184 56.200 56.048 -0.053 0.000 1.402 60 H CB 1.064 30.832 29.762 0.010 0.000 1.626 60 H HN 0.792 nan 8.280 nan 0.000 0.520 61 A N 3.624 126.402 122.820 -0.069 0.000 2.366 61 A HA 0.393 4.713 4.320 0.000 0.000 0.249 61 A C 0.454 177.962 177.584 -0.126 0.000 1.084 61 A CA -0.284 51.707 52.037 -0.077 0.000 0.794 61 A CB 0.463 19.430 19.000 -0.056 0.000 1.034 61 A HN 0.711 nan 8.150 nan 0.000 0.491 62 M N 1.982 121.472 119.600 -0.184 0.000 1.987 62 M HA 0.432 4.912 4.480 0.000 0.000 0.298 62 M C -0.257 175.856 176.300 -0.312 0.000 0.892 62 M CA 0.043 55.164 55.300 -0.299 0.000 0.885 62 M CB 1.465 33.833 32.600 -0.387 0.000 1.469 62 M HN 0.738 nan 8.290 nan 0.000 0.389 63 A N 2.685 125.352 122.820 -0.256 0.000 2.303 63 A HA 0.804 5.124 4.320 0.000 0.000 0.320 63 A C -0.911 176.581 177.584 -0.153 0.000 1.192 63 A CA -0.477 51.460 52.037 -0.166 0.000 0.821 63 A CB 0.511 19.483 19.000 -0.047 0.000 1.188 63 A HN 0.636 nan 8.150 nan 0.000 0.492 64 F N 2.050 121.993 119.950 -0.011 0.000 2.495 64 F HA 0.185 4.712 4.527 -0.000 0.000 0.365 64 F C 1.448 177.278 175.800 0.050 0.000 1.090 64 F CA 1.037 59.055 58.000 0.029 0.000 1.235 64 F CB 0.371 39.456 39.000 0.142 0.000 1.119 64 F HN 0.837 nan 8.300 nan 0.000 0.562 65 N N 1.948 120.787 118.700 0.232 0.000 2.713 65 N HA -0.230 4.510 4.740 0.000 0.000 0.251 65 N C 0.974 176.550 175.510 0.111 0.000 1.117 65 N CA 1.377 54.523 53.050 0.160 0.000 0.770 65 N CB -1.070 37.526 38.487 0.182 0.000 1.137 65 N HN 1.132 nan 8.380 nan 0.000 0.566 66 G N -2.560 106.284 108.800 0.074 0.000 2.162 66 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 66 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 66 G C 0.153 175.081 174.900 0.047 0.000 0.976 66 G CA 1.506 46.629 45.100 0.039 0.000 0.655 66 G HN 1.382 nan 8.290 nan 0.000 0.533 67 T N -3.047 111.554 114.554 0.079 0.000 2.916 67 T HA 0.742 5.092 4.350 0.000 0.000 0.292 67 T C -0.738 174.009 174.700 0.079 0.000 1.064 67 T CA -0.510 61.636 62.100 0.076 0.000 1.011 67 T CB 3.073 72.001 68.868 0.099 0.000 1.152 67 T HN 0.865 nan 8.240 nan 0.000 0.510 68 V N 3.487 123.435 119.914 0.057 0.000 2.409 68 V HA 0.490 4.610 4.120 0.000 0.000 0.290 68 V C -2.144 173.953 176.094 0.004 0.000 1.017 68 V CA -1.796 60.533 62.300 0.048 0.000 0.841 68 V CB 1.598 33.470 31.823 0.081 0.000 1.003 68 V HN 0.864 nan 8.190 nan 0.000 0.426 69 P HA 0.225 nan 4.420 nan 0.000 0.275 69 P C 0.321 177.693 177.300 0.120 0.000 1.266 69 P CA 0.032 63.140 63.100 0.013 0.000 0.793 69 P CB 0.994 32.668 31.700 -0.044 0.000 1.074 70 G N 0.328 109.225 108.800 0.161 0.000 2.606 70 G HA2 0.320 4.280 3.960 0.000 0.000 0.252 70 G HA3 0.320 4.280 3.960 0.000 0.000 0.252 70 G C -2.269 172.806 174.900 0.292 0.000 1.206 70 G CA -1.057 44.210 45.100 0.279 0.000 0.861 70 G HN 0.429 nan 8.290 nan 0.000 0.561 71 P HA 0.086 nan 4.420 nan 0.000 0.270 71 P C -0.487 176.923 177.300 0.184 0.000 1.223 71 P CA -0.467 62.790 63.100 0.261 0.000 0.785 71 P CB 1.167 33.000 31.700 0.221 0.000 0.923 72 L N 2.964 124.234 121.223 0.079 0.000 2.281 72 L HA 0.297 4.637 4.340 0.000 0.000 0.285 72 L C 0.183 177.040 176.870 -0.021 0.000 1.074 72 L CA 0.003 54.759 54.840 -0.141 0.000 0.817 72 L CB -0.105 41.769 42.059 -0.307 0.000 1.168 72 L HN 0.293 nan 8.230 nan 0.000 0.434 73 M N 5.144 124.677 119.600 -0.112 0.000 2.209 73 M HA 0.451 4.931 4.480 0.000 0.000 0.355 73 M C -0.927 175.347 176.300 -0.043 0.000 1.171 73 M CA -0.579 54.574 55.300 -0.245 0.000 1.069 73 M CB 1.664 33.707 32.600 -0.928 0.000 1.622 73 M HN 0.286 nan 8.290 nan 0.000 0.459 74 V N 4.487 124.576 119.914 0.292 0.000 2.495 74 V HA 0.747 4.867 4.120 0.000 0.000 0.298 74 V C -0.238 176.001 176.094 0.240 0.000 1.031 74 V CA -0.670 61.663 62.300 0.055 0.000 0.871 74 V CB 1.770 33.370 31.823 -0.372 0.000 0.988 74 V HN 0.765 nan 8.190 nan 0.000 0.432 75 V N 1.888 121.842 119.914 0.066 0.000 3.165 75 V HA 0.736 4.856 4.120 0.000 0.000 0.309 75 V C -1.168 174.877 176.094 -0.082 0.000 1.267 75 V CA -0.892 61.465 62.300 0.096 0.000 1.067 75 V CB 2.292 34.166 31.823 0.086 0.000 1.082 75 V HN 0.828 nan 8.190 nan 0.000 0.451 76 H N -0.184 118.922 119.070 0.059 0.000 2.616 76 H HA 0.570 5.126 4.556 -0.000 0.000 0.353 76 H C -0.190 175.150 175.328 0.021 0.000 1.170 76 H CA -0.240 55.840 56.048 0.054 0.000 1.212 76 H CB 1.428 31.220 29.762 0.049 0.000 1.653 76 H HN 0.921 nan 8.280 nan 0.000 0.537 77 Q N 1.293 121.181 119.800 0.146 0.000 2.304 77 Q HA -0.113 4.227 4.340 0.000 0.000 0.301 77 Q C -0.371 175.642 176.000 0.021 0.000 1.063 77 Q CA 0.676 56.522 55.803 0.071 0.000 0.947 77 Q CB 0.169 28.959 28.738 0.088 0.000 1.201 77 Q HN 0.741 nan 8.270 nan 0.000 0.389 78 D N 1.541 121.902 120.400 -0.065 0.000 3.006 78 D HA -0.164 4.476 4.640 0.000 0.000 0.205 78 D C -0.863 175.315 176.300 -0.204 0.000 1.075 78 D CA 1.181 55.095 54.000 -0.143 0.000 1.000 78 D CB -0.607 40.155 40.800 -0.063 0.000 1.097 78 D HN 0.593 nan 8.370 nan 0.000 0.426 79 D N -1.101 119.213 120.400 -0.143 0.000 2.411 79 D HA 0.357 4.997 4.640 0.000 0.000 0.251 79 D C 0.207 176.330 176.300 -0.294 0.000 1.201 79 D CA 0.084 54.035 54.000 -0.083 0.000 0.996 79 D CB 0.352 41.159 40.800 0.013 0.000 1.101 79 D HN -0.019 nan 8.370 nan 0.000 0.504 80 Y N -0.041 120.167 120.300 -0.152 0.000 2.393 80 Y HA 0.424 4.974 4.550 0.000 0.000 0.341 80 Y C -0.063 175.633 175.900 -0.339 0.000 0.988 80 Y CA -0.787 57.157 58.100 -0.259 0.000 1.078 80 Y CB 1.450 39.800 38.460 -0.183 0.000 1.203 80 Y HN 0.089 nan 8.280 nan 0.000 0.453 81 L N 3.578 124.480 121.223 -0.535 0.000 2.280 81 L HA 0.471 4.811 4.340 0.000 0.000 0.287 81 L C -0.661 175.980 176.870 -0.382 0.000 1.023 81 L CA -0.401 54.134 54.840 -0.508 0.000 0.819 81 L CB 0.894 42.372 42.059 -0.969 0.000 1.212 81 L HN 0.708 nan 8.230 nan 0.000 0.420 82 E N 5.746 125.877 120.200 -0.114 0.000 2.102 82 E HA 0.301 4.651 4.350 0.000 0.000 0.263 82 E C -1.549 175.077 176.600 0.045 0.000 0.894 82 E CA -0.529 55.841 56.400 -0.050 0.000 0.746 82 E CB 1.300 30.970 29.700 -0.050 0.000 1.129 82 E HN 0.536 nan 8.360 nan 0.000 0.416 83 L N 4.495 125.761 121.223 0.071 0.000 2.296 83 L HA 0.466 4.806 4.340 0.000 0.000 0.286 83 L C -0.832 176.105 176.870 0.113 0.000 1.023 83 L CA -0.339 54.585 54.840 0.141 0.000 0.812 83 L CB 1.778 43.957 42.059 0.199 0.000 1.223 83 L HN 0.540 nan 8.230 nan 0.000 0.421 84 T N 6.054 120.669 114.554 0.103 0.000 2.738 84 T HA 0.354 4.704 4.350 0.000 0.000 0.298 84 T C -0.324 174.435 174.700 0.098 0.000 0.962 84 T CA -0.217 61.933 62.100 0.083 0.000 0.972 84 T CB 0.894 69.798 68.868 0.060 0.000 0.928 84 T HN 0.348 nan 8.240 nan 0.000 0.474 85 L N 5.938 127.225 121.223 0.106 0.000 2.296 85 L HA 0.654 4.994 4.340 0.000 0.000 0.286 85 L C -1.012 175.923 176.870 0.108 0.000 1.023 85 L CA -0.480 54.434 54.840 0.123 0.000 0.812 85 L CB 0.695 42.844 42.059 0.151 0.000 1.223 85 L HN 0.585 nan 8.230 nan 0.000 0.421 86 I N 4.484 125.116 120.570 0.102 0.000 2.433 86 I HA 0.387 4.557 4.170 0.000 0.000 0.292 86 I C -0.546 175.616 176.117 0.075 0.000 1.001 86 I CA -0.616 60.733 61.300 0.080 0.000 1.119 86 I CB 1.777 39.816 38.000 0.065 0.000 1.289 86 I HN 0.554 nan 8.210 nan 0.000 0.438 87 N N 8.025 126.771 118.700 0.077 0.000 2.706 87 N HA 0.413 5.153 4.740 0.000 0.000 0.240 87 N C -2.780 172.769 175.510 0.066 0.000 1.039 87 N CA -2.211 50.890 53.050 0.085 0.000 0.888 87 N CB 1.174 39.742 38.487 0.135 0.000 1.128 87 N HN 0.126 nan 8.380 nan 0.000 0.512 88 P HA 0.000 nan 4.420 nan 0.000 0.265 88 P C 0.548 177.871 177.300 0.038 0.000 1.187 88 P CA 0.143 63.265 63.100 0.038 0.000 0.766 88 P CB 0.469 32.186 31.700 0.028 0.000 0.820 89 E N 1.104 121.323 120.200 0.032 0.000 2.396 89 E HA -0.198 4.152 4.350 0.000 0.000 0.200 89 E C 0.881 177.497 176.600 0.026 0.000 1.023 89 E CA 1.547 57.963 56.400 0.028 0.000 0.857 89 E CB -0.826 28.888 29.700 0.023 0.000 0.775 89 E HN 0.486 nan 8.360 nan 0.000 0.525 90 T N -1.654 112.916 114.554 0.026 0.000 2.995 90 T HA -0.029 4.321 4.350 0.000 0.000 0.269 90 T C 0.922 175.639 174.700 0.028 0.000 1.091 90 T CA 0.104 62.218 62.100 0.024 0.000 1.128 90 T CB -0.197 68.684 68.868 0.021 0.000 0.891 90 T HN -0.022 nan 8.240 nan 0.000 0.492 91 N N 1.981 120.702 118.700 0.035 0.000 2.347 91 N HA 0.254 4.994 4.740 0.000 0.000 0.253 91 N C 1.381 176.912 175.510 0.035 0.000 1.274 91 N CA 0.742 53.821 53.050 0.047 0.000 0.941 91 N CB 1.213 39.752 38.487 0.088 0.000 1.200 91 N HN 0.524 nan 8.380 nan 0.000 0.514 92 T N -3.269 111.301 114.554 0.027 0.000 2.958 92 T HA 0.344 4.694 4.350 0.000 0.000 0.256 92 T C 0.657 175.337 174.700 -0.034 0.000 0.983 92 T CA -0.048 62.053 62.100 0.003 0.000 0.924 92 T CB 0.013 68.887 68.868 0.009 0.000 1.136 92 T HN 0.193 nan 8.240 nan 0.000 0.506 93 L N 1.245 122.413 121.223 -0.091 0.000 2.332 93 L HA 0.645 4.985 4.340 0.000 0.000 0.269 93 L C 0.124 176.763 176.870 -0.384 0.000 1.016 93 L CA -1.358 53.344 54.840 -0.229 0.000 0.809 93 L CB 1.790 43.645 42.059 -0.340 0.000 1.280 93 L HN 0.158 nan 8.230 nan 0.000 0.447 94 M N 1.117 120.537 119.600 -0.300 0.000 2.250 94 M HA 0.309 4.789 4.480 0.000 0.000 0.344 94 M C -0.990 175.077 176.300 -0.388 0.000 1.150 94 M CA 0.147 55.322 55.300 -0.208 0.000 1.147 94 M CB 0.508 33.070 32.600 -0.064 0.000 1.498 94 M HN 0.496 nan 8.290 nan 0.000 0.461 95 H N 1.819 120.926 119.070 0.061 0.000 2.960 95 H HA 0.626 5.182 4.556 -0.000 0.000 0.338 95 H C -1.191 174.193 175.328 0.094 0.000 1.261 95 H CA -0.788 55.301 56.048 0.069 0.000 1.136 95 H CB 1.843 31.594 29.762 -0.018 0.000 1.875 95 H HN 0.847 nan 8.280 nan 0.000 0.550 96 N N 0.150 119.016 118.700 0.277 0.000 3.308 96 N HA 0.322 5.062 4.740 0.000 0.000 0.276 96 N C -1.680 173.986 175.510 0.261 0.000 1.533 96 N CA -0.682 52.497 53.050 0.215 0.000 0.878 96 N CB 1.740 40.318 38.487 0.152 0.000 1.566 96 N HN 0.630 nan 8.380 nan 0.000 0.546 97 I N -0.376 120.293 120.570 0.166 0.000 2.656 97 I HA 0.488 4.658 4.170 0.000 0.000 0.292 97 I C -1.618 174.449 176.117 -0.083 0.000 1.144 97 I CA -0.599 60.730 61.300 0.048 0.000 1.038 97 I CB 1.829 39.739 38.000 -0.150 0.000 1.244 97 I HN 0.671 nan 8.210 nan 0.000 0.420 98 N N 6.954 125.513 118.700 -0.235 0.000 2.483 98 N HA 0.384 5.124 4.740 0.000 0.000 0.267 98 N C -1.940 173.368 175.510 -0.337 0.000 0.998 98 N CA -0.291 52.617 53.050 -0.238 0.000 0.918 98 N CB 0.791 39.089 38.487 -0.316 0.000 1.215 98 N HN 0.335 nan 8.380 nan 0.000 0.500 99 F N 2.756 122.572 119.950 -0.223 0.000 2.391 99 F HA 0.292 4.819 4.527 -0.000 0.000 0.359 99 F C 1.859 177.560 175.800 -0.164 0.000 1.122 99 F CA -0.501 57.345 58.000 -0.257 0.000 1.120 99 F CB 0.936 39.593 39.000 -0.572 0.000 1.142 99 F HN 0.587 nan 8.300 nan 0.000 0.483 100 H N 1.888 120.964 119.070 0.011 0.000 2.521 100 H HA -0.091 4.465 4.556 0.000 0.000 0.286 100 H C 1.845 177.111 175.328 -0.103 0.000 1.034 100 H CA 0.565 56.642 56.048 0.048 0.000 1.278 100 H CB 0.480 30.374 29.762 0.220 0.000 1.386 100 H HN 0.762 nan 8.280 nan 0.000 0.567 101 A N 1.075 123.727 122.820 -0.280 0.000 2.072 101 A HA 0.264 4.584 4.320 0.000 0.000 0.216 101 A C 1.474 178.637 177.584 -0.702 0.000 1.156 101 A CA 0.490 51.921 52.037 -1.009 0.000 0.701 101 A CB -0.018 18.401 19.000 -0.969 0.000 0.816 101 A HN 0.312 nan 8.150 nan 0.000 0.458 102 A N -0.656 121.699 122.820 -0.775 0.000 2.287 102 A HA 0.575 4.895 4.320 0.000 0.000 0.273 102 A C 0.048 177.425 177.584 -0.345 0.000 1.091 102 A CA 0.035 51.577 52.037 -0.825 0.000 0.817 102 A CB 0.217 18.458 19.000 -1.265 0.000 1.069 102 A HN 0.181 nan 8.150 nan 0.000 0.492 103 T N 0.529 114.954 114.554 -0.216 0.000 2.815 103 T HA 0.665 5.015 4.350 0.000 0.000 0.289 103 T C 0.026 174.687 174.700 -0.064 0.000 1.000 103 T CA 0.575 62.611 62.100 -0.106 0.000 0.958 103 T CB 0.883 69.714 68.868 -0.062 0.000 0.944 103 T HN 2.159 nan 8.240 nan 0.000 0.442 104 G N 1.944 110.714 108.800 -0.050 0.000 2.539 104 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 104 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 104 G C 0.159 175.050 174.900 -0.016 0.000 1.258 104 G CA -0.306 44.781 45.100 -0.022 0.000 0.846 104 G HN 1.727 nan 8.290 nan 0.000 0.647 105 A N -0.254 122.567 122.820 0.001 0.000 2.596 105 A HA 0.085 4.405 4.320 0.000 0.000 0.300 105 A C 1.559 179.150 177.584 0.010 0.000 1.495 105 A CA 1.732 53.776 52.037 0.011 0.000 0.769 105 A CB -1.827 17.186 19.000 0.022 0.000 1.047 105 A HN 2.552 nan 8.150 nan 0.000 0.436 106 L N -3.882 117.343 121.223 0.003 0.000 4.001 106 L HA -0.283 4.057 4.340 0.000 0.000 0.413 106 L C 1.569 178.436 176.870 -0.005 0.000 1.185 106 L CA 0.786 55.630 54.840 0.007 0.000 0.963 106 L CB -1.963 40.111 42.059 0.024 0.000 1.976 106 L HN 2.381 nan 8.230 nan 0.000 0.939 107 G N -1.924 106.858 108.800 -0.029 0.000 2.157 107 G HA2 0.091 4.051 3.960 0.000 0.000 0.248 107 G HA3 0.091 4.051 3.960 0.000 0.000 0.248 107 G C 1.075 175.963 174.900 -0.019 0.000 0.979 107 G CA 0.552 45.619 45.100 -0.055 0.000 0.650 107 G HN 1.759 nan 8.290 nan 0.000 0.529 108 G N -1.654 107.153 108.800 0.012 0.000 2.253 108 G HA2 0.135 4.095 3.960 0.000 0.000 0.209 108 G HA3 0.135 4.095 3.960 0.000 0.000 0.209 108 G C 1.964 176.908 174.900 0.073 0.000 0.997 108 G CA 1.078 46.220 45.100 0.070 0.000 0.640 108 G HN 1.835 nan 8.290 nan 0.000 0.496 109 G N 0.904 109.732 108.800 0.047 0.000 2.450 109 G HA2 0.192 4.152 3.960 0.000 0.000 0.220 109 G HA3 0.192 4.152 3.960 0.000 0.000 0.220 109 G C 1.657 176.592 174.900 0.059 0.000 1.130 109 G CA 1.755 46.888 45.100 0.055 0.000 0.760 109 G HN 1.512 nan 8.290 nan 0.000 0.557 110 G N -0.129 108.700 108.800 0.048 0.000 2.848 110 G HA2 0.200 4.160 3.960 0.000 0.000 0.208 110 G HA3 0.200 4.160 3.960 0.000 0.000 0.208 110 G C 1.219 176.148 174.900 0.047 0.000 1.152 110 G CA 0.114 45.240 45.100 0.043 0.000 0.789 110 G HN 0.443 nan 8.290 nan 0.000 0.531 111 L N 0.429 121.687 121.223 0.058 0.000 3.016 111 L HA 0.219 4.559 4.340 0.000 0.000 0.267 111 L C 1.480 178.395 176.870 0.075 0.000 1.182 111 L CA 0.537 55.414 54.840 0.061 0.000 0.997 111 L CB 0.834 42.930 42.059 0.063 0.000 1.354 111 L HN 0.202 nan 8.230 nan 0.000 0.569 112 T N -5.208 109.397 114.554 0.085 0.000 3.231 112 T HA 0.217 4.567 4.350 0.000 0.000 0.292 112 T C 0.341 175.103 174.700 0.103 0.000 1.001 112 T CA -0.400 61.761 62.100 0.101 0.000 0.920 112 T CB -0.015 68.929 68.868 0.127 0.000 1.140 112 T HN 0.054 nan 8.240 nan 0.000 0.525 113 E N 2.647 122.898 120.200 0.084 0.000 2.292 113 E HA 0.331 4.681 4.350 0.000 0.000 0.265 113 E C 0.006 176.650 176.600 0.073 0.000 1.093 113 E CA -0.119 56.328 56.400 0.079 0.000 0.922 113 E CB 0.277 30.011 29.700 0.057 0.000 1.001 113 E HN 0.700 nan 8.360 nan 0.000 0.444 114 I N 0.421 121.042 120.570 0.086 0.000 2.545 114 I HA 0.434 4.604 4.170 0.000 0.000 0.292 114 I C -0.462 175.692 176.117 0.063 0.000 1.040 114 I CA -1.044 60.301 61.300 0.076 0.000 1.068 114 I CB 1.803 39.859 38.000 0.093 0.000 1.251 114 I HN 0.180 nan 8.210 nan 0.000 0.424 115 N N 5.199 123.924 118.700 0.042 0.000 2.434 115 N HA 0.445 5.185 4.740 0.000 0.000 0.266 115 N C -2.642 172.891 175.510 0.039 0.000 1.223 115 N CA -1.328 51.737 53.050 0.024 0.000 0.972 115 N CB 0.745 39.241 38.487 0.014 0.000 1.207 115 N HN 0.441 nan 8.380 nan 0.000 0.525 116 P HA 0.024 nan 4.420 nan 0.000 0.264 116 P C 0.387 177.708 177.300 0.035 0.000 1.183 116 P CA 1.056 64.181 63.100 0.041 0.000 0.763 116 P CB 0.441 32.158 31.700 0.029 0.000 0.807 117 G N 1.407 110.231 108.800 0.039 0.000 2.157 117 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 117 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 117 G C -0.100 174.821 174.900 0.035 0.000 0.982 117 G CA -0.281 44.838 45.100 0.033 0.000 0.650 117 G HN 0.549 nan 8.290 nan 0.000 0.527 118 E N -0.227 120.000 120.200 0.044 0.000 2.320 118 E HA 0.675 5.025 4.350 0.000 0.000 0.264 118 E C -0.047 176.587 176.600 0.056 0.000 0.923 118 E CA -0.891 55.537 56.400 0.046 0.000 0.796 118 E CB 1.839 31.567 29.700 0.046 0.000 1.262 118 E HN 0.463 nan 8.360 nan 0.000 0.428 119 K N -0.398 120.034 120.400 0.054 0.000 2.495 119 K HA 0.741 5.061 4.320 0.000 0.000 0.268 119 K C -1.104 175.532 176.600 0.061 0.000 1.008 119 K CA -0.699 55.625 56.287 0.061 0.000 0.882 119 K CB 2.504 35.035 32.500 0.053 0.000 1.443 119 K HN 0.436 nan 8.250 nan 0.000 0.447 120 T N 0.226 114.821 114.554 0.069 0.000 2.840 120 T HA 0.508 4.858 4.350 0.000 0.000 0.317 120 T C -1.810 172.933 174.700 0.072 0.000 1.401 120 T CA -0.803 61.338 62.100 0.068 0.000 1.028 120 T CB 1.046 69.962 68.868 0.079 0.000 1.317 120 T HN 0.577 nan 8.240 nan 0.000 0.495 121 I N 3.571 124.180 120.570 0.064 0.000 2.447 121 I HA 0.539 4.709 4.170 0.000 0.000 0.287 121 I C -1.119 175.039 176.117 0.069 0.000 1.023 121 I CA -0.944 60.393 61.300 0.063 0.000 1.083 121 I CB 1.868 39.891 38.000 0.038 0.000 1.245 121 I HN 0.452 nan 8.210 nan 0.000 0.434 122 L N 7.348 128.627 121.223 0.093 0.000 2.346 122 L HA 0.638 4.978 4.340 0.000 0.000 0.276 122 L C -0.670 176.248 176.870 0.081 0.000 1.006 122 L CA -0.165 54.740 54.840 0.108 0.000 0.817 122 L CB 1.607 43.770 42.059 0.173 0.000 1.272 122 L HN 0.604 nan 8.230 nan 0.000 0.421 123 R N 4.367 124.913 120.500 0.077 0.000 2.561 123 R HA 0.665 5.005 4.340 0.000 0.000 0.297 123 R C -1.910 174.463 176.300 0.121 0.000 0.969 123 R CA -0.564 55.555 56.100 0.030 0.000 0.879 123 R CB 1.400 31.709 30.300 0.015 0.000 1.178 123 R HN 0.677 nan 8.270 nan 0.000 0.445 124 F N 0.634 120.549 119.950 -0.058 0.000 2.613 124 F HA 0.499 5.026 4.527 -0.000 0.000 0.310 124 F C -1.395 174.325 175.800 -0.134 0.000 1.085 124 F CA -1.216 56.730 58.000 -0.091 0.000 0.945 124 F CB 1.347 40.226 39.000 -0.202 0.000 1.298 124 F HN 0.294 nan 8.300 nan 0.000 0.455 125 K N 2.247 122.639 120.400 -0.014 0.000 2.258 125 K HA 0.680 5.000 4.320 0.000 0.000 0.284 125 K C -0.293 176.228 176.600 -0.132 0.000 1.051 125 K CA -0.530 55.528 56.287 -0.383 0.000 0.923 125 K CB 1.270 33.520 32.500 -0.417 0.000 1.046 125 K HN 0.936 nan 8.250 nan 0.000 0.474 126 A N 3.996 126.660 122.820 -0.261 0.000 3.037 126 A HA 0.048 4.368 4.320 0.000 0.000 0.272 126 A C 1.145 178.673 177.584 -0.093 0.000 1.723 126 A CA -0.204 51.775 52.037 -0.095 0.000 1.413 126 A CB -0.798 18.120 19.000 -0.137 0.000 1.112 126 A HN 0.940 nan 8.150 nan 0.000 0.606 127 T N -1.413 113.095 114.554 -0.077 0.000 2.962 127 T HA 0.001 4.351 4.350 0.000 0.000 0.270 127 T C 0.666 175.365 174.700 -0.002 0.000 1.088 127 T CA 1.078 63.147 62.100 -0.052 0.000 1.127 127 T CB -0.238 68.604 68.868 -0.043 0.000 0.883 127 T HN 0.524 nan 8.240 nan 0.000 0.493 128 K N 2.563 122.970 120.400 0.011 0.000 2.376 128 K HA 0.452 4.772 4.320 0.000 0.000 0.257 128 K C -2.959 173.774 176.600 0.223 0.000 0.939 128 K CA -2.504 53.855 56.287 0.120 0.000 0.809 128 K CB 2.247 34.861 32.500 0.190 0.000 1.121 128 K HN 0.106 nan 8.250 nan 0.000 0.425 129 P HA 0.311 nan 4.420 nan 0.000 0.278 129 P C -0.139 177.173 177.300 0.020 0.000 1.238 129 P CA 0.064 63.303 63.100 0.232 0.000 0.794 129 P CB 1.513 33.375 31.700 0.270 0.000 0.955 130 G N 0.607 109.236 108.800 -0.285 0.000 2.359 130 G HA2 0.245 4.205 3.960 0.000 0.000 0.303 130 G HA3 0.245 4.205 3.960 0.000 0.000 0.303 130 G C -1.044 173.408 174.900 -0.746 0.000 1.293 130 G CA -0.316 43.957 45.100 -1.378 0.000 0.964 130 G HN 0.520 nan 8.290 nan 0.000 0.531 131 V N -2.050 117.357 119.914 -0.845 0.000 2.539 131 V HA 0.926 5.046 4.120 0.000 0.000 0.292 131 V C -0.336 175.465 176.094 -0.489 0.000 1.045 131 V CA -0.910 61.174 62.300 -0.360 0.000 0.945 131 V CB 0.991 32.685 31.823 -0.214 0.000 0.993 131 V HN 0.853 nan 8.190 nan 0.000 0.464 132 F N 1.330 121.238 119.950 -0.070 0.000 2.588 132 F HA 0.675 5.202 4.527 0.000 0.000 0.310 132 F C 0.042 175.827 175.800 -0.026 0.000 1.082 132 F CA -1.021 56.980 58.000 0.001 0.000 0.929 132 F CB 2.254 41.289 39.000 0.058 0.000 1.254 132 F HN 0.401 nan 8.300 nan 0.000 0.455 133 V N 2.214 122.190 119.914 0.103 0.000 2.834 133 V HA 0.248 4.368 4.120 0.000 0.000 0.301 133 V C -0.946 175.004 176.094 -0.240 0.000 1.066 133 V CA -0.362 61.845 62.300 -0.154 0.000 1.052 133 V CB 1.155 32.804 31.823 -0.291 0.000 1.021 133 V HN 0.644 nan 8.190 nan 0.000 0.480 134 Y N 2.522 122.640 120.300 -0.302 0.000 2.492 134 Y HA 0.861 5.411 4.550 0.000 0.000 0.346 134 Y C -0.726 175.007 175.900 -0.278 0.000 0.997 134 Y CA -1.415 56.397 58.100 -0.480 0.000 1.025 134 Y CB 1.351 39.360 38.460 -0.752 0.000 1.263 134 Y HN 0.870 nan 8.280 nan 0.000 0.454 135 H N 0.522 119.577 119.070 -0.024 0.000 3.037 135 H HA 0.518 5.074 4.556 -0.000 0.000 0.336 135 H C -1.485 174.000 175.328 0.261 0.000 1.323 135 H CA -1.500 54.643 56.048 0.158 0.000 1.159 135 H CB 0.779 30.566 29.762 0.042 0.000 1.882 135 H HN 1.125 nan 8.280 nan 0.000 0.535 136 C N 1.755 121.380 119.300 0.541 0.000 2.657 136 C HA 0.799 5.259 4.460 0.000 0.000 0.404 136 C C 0.596 175.838 174.990 0.421 0.000 1.291 136 C CA 0.679 59.945 59.018 0.412 0.000 2.218 136 C CB -0.882 27.045 27.740 0.311 0.000 2.687 136 C HN 1.028 nan 8.230 nan 0.000 0.634 137 A N 5.941 128.925 122.820 0.274 0.000 3.124 137 A HA 0.537 4.857 4.320 0.000 0.000 0.295 137 A C -3.009 174.634 177.584 0.099 0.000 1.199 137 A CA -0.635 51.529 52.037 0.211 0.000 0.845 137 A CB 0.402 19.553 19.000 0.250 0.000 1.381 137 A HN 0.699 nan 8.150 nan 0.000 0.537 138 P HA 0.402 nan 4.420 nan 0.000 0.288 138 P C -2.599 174.668 177.300 -0.055 0.000 1.363 138 P CA -1.368 61.715 63.100 -0.028 0.000 0.837 138 P CB 0.573 32.228 31.700 -0.074 0.000 0.981 139 P HA -0.046 nan 4.420 nan 0.000 0.227 139 P C 0.983 178.271 177.300 -0.019 0.000 1.036 139 P CA 1.541 64.638 63.100 -0.004 0.000 1.080 139 P CB -0.593 31.112 31.700 0.008 0.000 1.046 140 G N 1.807 110.593 108.800 -0.023 0.000 2.738 140 G HA2 -0.132 3.828 3.960 0.000 0.000 0.195 140 G HA3 -0.132 3.828 3.960 0.000 0.000 0.195 140 G C 0.237 175.128 174.900 -0.015 0.000 1.001 140 G CA -0.242 44.846 45.100 -0.020 0.000 0.759 140 G HN 0.449 nan 8.290 nan 0.000 0.494 141 M N 1.576 121.145 119.600 -0.052 0.000 4.981 141 M HA 0.229 4.709 4.480 0.000 0.000 0.584 141 M C 1.142 177.380 176.300 -0.104 0.000 2.270 141 M CA -0.134 55.169 55.300 0.004 0.000 0.414 141 M CB 1.245 33.882 32.600 0.062 0.000 1.445 141 M HN -0.024 nan 8.290 nan 0.000 0.634 142 V N 1.909 121.803 119.914 -0.033 0.000 2.223 142 V HA -0.123 3.997 4.120 0.000 0.000 0.244 142 V C -0.343 175.785 176.094 0.056 0.000 1.045 142 V CA 2.119 64.418 62.300 -0.002 0.000 1.000 142 V CB -1.372 30.474 31.823 0.037 0.000 0.635 142 V HN 0.413 nan 8.190 nan 0.000 0.445 143 P HA -0.224 nan 4.420 nan 0.000 0.216 143 P C 1.489 178.900 177.300 0.186 0.000 1.150 143 P CA 1.919 65.063 63.100 0.073 0.000 0.837 143 P CB -0.194 31.523 31.700 0.028 0.000 0.786 144 W N 1.458 122.809 121.300 0.085 0.000 2.355 144 W HA -0.170 4.490 4.660 -0.000 0.000 0.309 144 W C 2.555 179.238 176.519 0.273 0.000 1.206 144 W CA 1.716 59.175 57.345 0.189 0.000 1.284 144 W CB -1.455 28.207 29.460 0.336 0.000 1.145 144 W HN 0.104 nan 8.180 nan 0.000 0.502 145 H N -1.425 117.646 119.070 0.002 0.000 2.321 145 H HA -0.173 4.383 4.556 0.000 0.000 0.300 145 H C 2.154 177.420 175.328 -0.103 0.000 1.087 145 H CA 1.762 57.706 56.048 -0.173 0.000 1.319 145 H CB -0.395 29.353 29.762 -0.023 0.000 1.379 145 H HN -0.011 nan 8.280 nan 0.000 0.501 146 V N 1.247 121.227 119.914 0.109 0.000 2.295 146 V HA -0.197 3.923 4.120 0.000 0.000 0.246 146 V C 2.541 178.635 176.094 0.001 0.000 1.049 146 V CA 1.694 64.009 62.300 0.025 0.000 1.024 146 V CB -0.400 31.379 31.823 -0.073 0.000 0.648 146 V HN 0.411 nan 8.190 nan 0.000 0.447 147 V N -2.932 117.010 119.914 0.047 0.000 3.592 147 V HA 0.127 4.247 4.120 0.000 0.000 0.272 147 V C 1.483 177.672 176.094 0.157 0.000 1.228 147 V CA 1.306 63.664 62.300 0.097 0.000 1.173 147 V CB -0.219 31.747 31.823 0.239 0.000 0.873 147 V HN 0.384 nan 8.190 nan 0.000 0.476 148 S N 0.665 116.395 115.700 0.050 0.000 2.572 148 S HA 0.512 4.982 4.470 0.000 0.000 0.228 148 S C 1.556 176.211 174.600 0.092 0.000 0.963 148 S CA 0.569 58.799 58.200 0.050 0.000 0.939 148 S CB 0.334 63.356 63.200 -0.297 0.000 0.804 148 S HN 1.265 nan 8.310 nan 0.000 0.480 149 G N 1.698 110.526 108.800 0.047 0.000 2.157 149 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 149 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 149 G C 0.216 175.106 174.900 -0.016 0.000 0.982 149 G CA 0.127 45.233 45.100 0.010 0.000 0.650 149 G HN 0.493 nan 8.290 nan 0.000 0.527 150 M N 1.631 121.204 119.600 -0.044 0.000 3.422 150 M HA 0.419 4.899 4.480 0.000 0.000 0.248 150 M C 0.307 176.734 176.300 0.211 0.000 1.433 150 M CA 0.225 55.490 55.300 -0.058 0.000 1.592 150 M CB -0.643 31.818 32.600 -0.231 0.000 1.078 150 M HN 0.594 nan 8.290 nan 0.000 0.578 151 N N 0.240 119.065 118.700 0.209 0.000 2.859 151 N HA 0.865 5.605 4.740 0.000 0.000 0.250 151 N C -0.816 174.559 175.510 -0.225 0.000 1.341 151 N CA -0.835 52.250 53.050 0.057 0.000 0.881 151 N CB 1.242 39.730 38.487 0.001 0.000 1.516 151 N HN 0.204 nan 8.380 nan 0.000 0.503 152 G N -0.782 107.530 108.800 -0.814 0.000 2.694 152 G HA2 0.899 4.859 3.960 0.000 0.000 0.246 152 G HA3 0.899 4.859 3.960 0.000 0.000 0.246 152 G C -1.754 172.633 174.900 -0.855 0.000 1.205 152 G CA -0.210 44.400 45.100 -0.816 0.000 0.891 152 G HN 1.171 nan 8.290 nan 0.000 0.515 153 A N -1.053 121.352 122.820 -0.691 0.000 2.599 153 A HA 0.823 5.143 4.320 0.000 0.000 0.290 153 A C -1.195 176.369 177.584 -0.034 0.000 1.101 153 A CA -0.033 51.830 52.037 -0.291 0.000 0.674 153 A CB 1.086 19.871 19.000 -0.359 0.000 1.277 153 A HN 2.002 nan 8.150 nan 0.000 0.419 154 I N -2.028 118.585 120.570 0.071 0.000 3.074 154 I HA 0.869 5.039 4.170 0.000 0.000 0.310 154 I C -0.823 175.316 176.117 0.037 0.000 1.153 154 I CA -1.122 60.210 61.300 0.053 0.000 0.993 154 I CB 2.318 40.413 38.000 0.159 0.000 1.237 154 I HN 0.806 nan 8.210 nan 0.000 0.443 155 M N 4.552 124.145 119.600 -0.012 0.000 2.259 155 M HA 0.584 5.064 4.480 0.000 0.000 0.304 155 M C -1.955 174.370 176.300 0.042 0.000 1.019 155 M CA -0.668 54.640 55.300 0.013 0.000 0.922 155 M CB 1.919 34.480 32.600 -0.065 0.000 1.600 155 M HN 0.534 nan 8.290 nan 0.000 0.433 156 V N 6.794 126.790 119.914 0.136 0.000 2.275 156 V HA 0.349 4.469 4.120 0.000 0.000 0.272 156 V C -0.106 176.093 176.094 0.175 0.000 1.028 156 V CA -0.578 61.789 62.300 0.113 0.000 0.810 156 V CB 0.760 32.678 31.823 0.159 0.000 1.043 156 V HN 0.827 nan 8.190 nan 0.000 0.453 157 L N 6.745 127.974 121.223 0.010 0.000 2.417 157 L HA 0.368 4.708 4.340 0.000 0.000 0.268 157 L C -2.139 174.794 176.870 0.104 0.000 1.158 157 L CA -1.608 53.241 54.840 0.015 0.000 0.819 157 L CB 0.919 42.829 42.059 -0.248 0.000 1.112 157 L HN 0.345 nan 8.230 nan 0.000 0.458 158 P HA 0.088 nan 4.420 nan 0.000 0.269 158 P C 0.011 177.437 177.300 0.212 0.000 1.209 158 P CA -0.171 63.016 63.100 0.145 0.000 0.776 158 P CB 0.508 32.262 31.700 0.091 0.000 0.876 159 R N 2.209 122.816 120.500 0.177 0.000 2.193 159 R HA -0.130 4.210 4.340 0.000 0.000 0.229 159 R C 1.411 177.773 176.300 0.103 0.000 1.110 159 R CA 1.157 57.347 56.100 0.150 0.000 0.988 159 R CB -0.241 30.093 30.300 0.056 0.000 0.871 159 R HN 0.637 nan 8.270 nan 0.000 0.458 160 E N 0.823 121.089 120.200 0.111 0.000 2.437 160 E HA 0.099 4.449 4.350 0.000 0.000 0.189 160 E C 0.656 177.376 176.600 0.201 0.000 1.054 160 E CA 0.580 57.060 56.400 0.133 0.000 0.874 160 E CB 0.123 29.887 29.700 0.106 0.000 1.011 160 E HN 0.259 nan 8.360 nan 0.000 0.474 161 G N 1.193 110.077 108.800 0.140 0.000 2.741 161 G HA2 -0.255 3.705 3.960 0.000 0.000 0.222 161 G HA3 -0.255 3.705 3.960 0.000 0.000 0.222 161 G C -0.483 174.406 174.900 -0.018 0.000 1.364 161 G CA -0.213 44.906 45.100 0.031 0.000 0.866 161 G HN 0.225 nan 8.290 nan 0.000 0.555 162 L N 0.552 121.656 121.223 -0.199 0.000 2.395 162 L HA 0.688 5.028 4.340 0.000 0.000 0.269 162 L C 0.480 177.176 176.870 -0.290 0.000 1.133 162 L CA -0.559 54.125 54.840 -0.259 0.000 0.812 162 L CB 1.251 43.111 42.059 -0.333 0.000 1.125 162 L HN 0.703 nan 8.230 nan 0.000 0.452 163 H N -1.177 117.843 119.070 -0.084 0.000 2.961 163 H HA 0.277 4.833 4.556 -0.000 0.000 0.371 163 H C -0.876 174.444 175.328 -0.014 0.000 1.190 163 H CA -1.020 54.984 56.048 -0.073 0.000 1.138 163 H CB 1.294 31.030 29.762 -0.044 0.000 1.816 163 H HN 0.615 nan 8.280 nan 0.000 0.551 164 D N 0.022 120.383 120.400 -0.066 0.000 2.376 164 D HA 0.109 4.749 4.640 0.000 0.000 0.268 164 D C 1.606 177.931 176.300 0.041 0.000 1.252 164 D CA -0.140 53.776 54.000 -0.140 0.000 1.041 164 D CB -0.057 40.567 40.800 -0.294 0.000 1.109 164 D HN 0.653 nan 8.370 nan 0.000 0.552 165 G N -1.446 107.372 108.800 0.031 0.000 2.598 165 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 165 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 165 G C 0.825 175.750 174.900 0.041 0.000 1.131 165 G CA 0.175 45.306 45.100 0.053 0.000 0.785 165 G HN 0.295 nan 8.290 nan 0.000 0.539 166 K N 0.045 120.464 120.400 0.031 0.000 2.514 166 K HA 0.291 4.611 4.320 0.000 0.000 0.207 166 K C 1.349 177.963 176.600 0.023 0.000 1.035 166 K CA 0.190 56.490 56.287 0.022 0.000 1.113 166 K CB 0.728 33.238 32.500 0.016 0.000 0.846 166 K HN 0.273 nan 8.250 nan 0.000 0.491 167 G N 1.399 110.223 108.800 0.040 0.000 2.199 167 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 167 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 167 G C -0.030 174.954 174.900 0.140 0.000 0.982 167 G CA 0.002 45.134 45.100 0.053 0.000 0.632 167 G HN 0.240 nan 8.290 nan 0.000 0.529 168 K N 1.523 121.962 120.400 0.065 0.000 2.297 168 K HA 0.712 5.032 4.320 0.000 0.000 0.286 168 K C 0.822 177.363 176.600 -0.098 0.000 1.053 168 K CA 0.592 56.880 56.287 0.001 0.000 0.940 168 K CB 1.215 33.681 32.500 -0.056 0.000 1.019 168 K HN 0.732 nan 8.250 nan 0.000 0.475 169 A N 3.692 126.397 122.820 -0.192 0.000 2.520 169 A HA 0.233 4.553 4.320 0.000 0.000 0.235 169 A C -0.495 176.840 177.584 -0.414 0.000 1.065 169 A CA 0.134 51.872 52.037 -0.498 0.000 0.764 169 A CB -0.095 18.671 19.000 -0.390 0.000 1.002 169 A HN 0.673 nan 8.150 nan 0.000 0.502 170 L N 2.406 123.354 121.223 -0.459 0.000 2.415 170 L HA 0.348 4.688 4.340 0.000 0.000 0.268 170 L C -0.521 176.267 176.870 -0.137 0.000 0.984 170 L CA -0.244 54.315 54.840 -0.468 0.000 0.853 170 L CB 2.041 43.636 42.059 -0.772 0.000 1.215 170 L HN 0.701 nan 8.230 nan 0.000 0.419 171 T N 1.745 116.317 114.554 0.030 0.000 2.772 171 T HA 0.444 4.794 4.350 0.000 0.000 0.288 171 T C -0.525 174.291 174.700 0.192 0.000 0.994 171 T CA -0.409 61.693 62.100 0.004 0.000 0.951 171 T CB 0.470 69.281 68.868 -0.096 0.000 0.933 171 T HN 0.289 nan 8.240 nan 0.000 0.447 172 Y N 0.834 121.248 120.300 0.190 0.000 2.307 172 Y HA 0.526 5.076 4.550 -0.000 0.000 0.324 172 Y C 0.722 176.592 175.900 -0.050 0.000 1.238 172 Y CA -1.248 56.830 58.100 -0.037 0.000 1.280 172 Y CB 0.564 38.940 38.460 -0.141 0.000 1.248 172 Y HN 0.404 nan 8.280 nan 0.000 0.508 173 D N 1.148 121.611 120.400 0.104 0.000 2.216 173 D HA 0.050 4.690 4.640 0.000 0.000 0.208 173 D C -0.124 176.232 176.300 0.093 0.000 0.960 173 D CA 1.109 55.142 54.000 0.056 0.000 0.861 173 D CB 0.335 41.150 40.800 0.025 0.000 0.985 173 D HN 0.569 nan 8.370 nan 0.000 0.493 174 K N -0.013 120.442 120.400 0.092 0.000 2.443 174 K HA 0.628 4.948 4.320 0.000 0.000 0.251 174 K C -0.988 175.523 176.600 -0.148 0.000 0.972 174 K CA -0.670 55.595 56.287 -0.037 0.000 0.833 174 K CB 3.291 35.704 32.500 -0.145 0.000 1.317 174 K HN -0.127 nan 8.250 nan 0.000 0.441 175 I N 1.400 121.788 120.570 -0.304 0.000 2.619 175 I HA 0.438 4.608 4.170 0.000 0.000 0.292 175 I C -1.884 173.999 176.117 -0.390 0.000 1.100 175 I CA -0.716 60.362 61.300 -0.371 0.000 1.043 175 I CB 1.264 39.030 38.000 -0.391 0.000 1.239 175 I HN 0.570 nan 8.210 nan 0.000 0.420 176 Y N 6.177 126.438 120.300 -0.064 0.000 2.512 176 Y HA 0.424 4.974 4.550 -0.000 0.000 0.348 176 Y C -1.150 174.731 175.900 -0.031 0.000 0.990 176 Y CA -0.658 57.385 58.100 -0.095 0.000 1.033 176 Y CB 1.841 40.209 38.460 -0.154 0.000 1.259 176 Y HN 0.427 nan 8.280 nan 0.000 0.461 177 Y N 2.690 122.987 120.300 -0.006 0.000 2.345 177 Y HA 0.665 5.215 4.550 -0.000 0.000 0.331 177 Y C -1.487 174.324 175.900 -0.149 0.000 0.959 177 Y CA -1.813 56.248 58.100 -0.066 0.000 1.204 177 Y CB 0.788 39.220 38.460 -0.047 0.000 1.135 177 Y HN 0.348 nan 8.280 nan 0.000 0.477 178 V N 6.623 126.260 119.914 -0.461 0.000 2.318 178 V HA 0.498 4.618 4.120 0.000 0.000 0.271 178 V C 0.577 176.127 176.094 -0.907 0.000 1.030 178 V CA -0.408 61.447 62.300 -0.741 0.000 0.844 178 V CB 0.951 32.308 31.823 -0.777 0.000 1.015 178 V HN 0.994 nan 8.190 nan 0.000 0.460 179 G N 3.625 111.860 108.800 -0.943 0.000 2.320 179 G HA2 0.490 4.450 3.960 0.000 0.000 0.300 179 G HA3 0.490 4.450 3.960 0.000 0.000 0.300 179 G C -0.409 174.334 174.900 -0.261 0.000 1.126 179 G CA -0.298 44.436 45.100 -0.610 0.000 0.896 179 G HN 0.713 nan 8.290 nan 0.000 0.436 180 E N 1.514 121.650 120.200 -0.107 0.000 2.197 180 E HA 0.408 4.758 4.350 0.000 0.000 0.281 180 E C -0.606 175.951 176.600 -0.071 0.000 0.995 180 E CA -0.656 55.791 56.400 0.079 0.000 0.808 180 E CB 1.146 31.036 29.700 0.317 0.000 1.093 180 E HN 0.376 nan 8.360 nan 0.000 0.394 181 Q N 3.569 123.256 119.800 -0.188 0.000 2.340 181 Q HA 0.215 4.555 4.340 0.000 0.000 0.268 181 Q C -1.766 173.946 176.000 -0.480 0.000 1.031 181 Q CA -0.823 54.740 55.803 -0.400 0.000 0.804 181 Q CB 1.357 29.701 28.738 -0.657 0.000 1.286 181 Q HN 0.541 nan 8.270 nan 0.000 0.448 182 D N 3.178 123.343 120.400 -0.392 0.000 2.232 182 D HA 0.334 4.974 4.640 0.000 0.000 0.242 182 D C -0.847 175.218 176.300 -0.392 0.000 1.093 182 D CA -0.188 53.619 54.000 -0.322 0.000 0.845 182 D CB 0.566 41.294 40.800 -0.119 0.000 1.124 182 D HN 0.236 nan 8.370 nan 0.000 0.467 183 F N 0.950 120.746 119.950 -0.257 0.000 2.522 183 F HA 0.358 4.885 4.527 0.000 0.000 0.324 183 F C -0.533 175.042 175.800 -0.374 0.000 1.077 183 F CA -1.056 56.849 58.000 -0.158 0.000 0.944 183 F CB 1.617 40.522 39.000 -0.158 0.000 1.175 183 F HN 0.188 nan 8.300 nan 0.000 0.468 184 Y N 1.938 122.417 120.300 0.298 0.000 2.749 184 Y HA 0.497 5.047 4.550 -0.000 0.000 0.343 184 Y C -0.581 175.445 175.900 0.210 0.000 1.015 184 Y CA -1.071 57.161 58.100 0.220 0.000 1.270 184 Y CB 0.916 39.477 38.460 0.167 0.000 1.097 184 Y HN 0.153 nan 8.280 nan 0.000 0.571 185 V N 4.620 124.700 119.914 0.278 0.000 2.432 185 V HA 0.353 4.473 4.120 0.000 0.000 0.275 185 V C -2.109 174.212 176.094 0.377 0.000 1.043 185 V CA -2.302 60.152 62.300 0.257 0.000 0.925 185 V CB 1.226 33.068 31.823 0.031 0.000 0.985 185 V HN 0.418 nan 8.190 nan 0.000 0.466 186 P HA 0.292 nan 4.420 nan 0.000 0.269 186 P C -0.501 176.973 177.300 0.290 0.000 1.215 186 P CA -0.053 63.230 63.100 0.305 0.000 0.780 186 P CB 0.559 32.470 31.700 0.351 0.000 0.898 187 R N 1.168 121.764 120.500 0.161 0.000 2.807 187 R HA 0.419 4.759 4.340 0.000 0.000 0.276 187 R C -0.260 176.048 176.300 0.014 0.000 0.979 187 R CA -0.823 55.299 56.100 0.036 0.000 0.928 187 R CB 1.213 31.469 30.300 -0.074 0.000 1.191 187 R HN 0.483 nan 8.270 nan 0.000 0.471 188 D N -0.061 120.322 120.400 -0.027 0.000 2.506 188 D HA 0.046 4.686 4.640 0.000 0.000 0.272 188 D C 0.483 176.763 176.300 -0.033 0.000 1.214 188 D CA -0.565 53.421 54.000 -0.022 0.000 1.067 188 D CB 0.556 41.336 40.800 -0.033 0.000 1.117 188 D HN 0.313 nan 8.370 nan 0.000 0.578 189 E N -0.486 119.699 120.200 -0.025 0.000 2.267 189 E HA -0.163 4.188 4.350 0.000 0.000 0.197 189 E C 0.844 177.422 176.600 -0.037 0.000 0.998 189 E CA 0.712 57.097 56.400 -0.025 0.000 0.830 189 E CB -0.323 29.366 29.700 -0.018 0.000 0.751 189 E HN 0.420 nan 8.360 nan 0.000 0.491 190 N N -0.189 118.483 118.700 -0.047 0.000 2.398 190 N HA -0.010 4.730 4.740 0.000 0.000 0.188 190 N C 1.054 176.515 175.510 -0.081 0.000 1.122 190 N CA 0.890 53.907 53.050 -0.055 0.000 0.866 190 N CB 0.859 39.315 38.487 -0.052 0.000 0.970 190 N HN 0.299 nan 8.380 nan 0.000 0.462 191 G N 1.083 109.824 108.800 -0.099 0.000 2.143 191 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 191 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 191 G C 0.164 174.907 174.900 -0.262 0.000 0.981 191 G CA 0.511 45.519 45.100 -0.153 0.000 0.665 191 G HN 0.393 nan 8.290 nan 0.000 0.528 192 K N 0.372 120.648 120.400 -0.207 0.000 2.143 192 K HA 0.613 4.933 4.320 0.000 0.000 0.272 192 K C 0.148 176.619 176.600 -0.215 0.000 1.001 192 K CA -0.993 55.158 56.287 -0.227 0.000 0.915 192 K CB 0.212 32.653 32.500 -0.100 0.000 1.047 192 K HN 0.176 nan 8.250 nan 0.000 0.458 193 Y N 2.753 123.065 120.300 0.020 0.000 2.526 193 Y HA 0.083 4.633 4.550 -0.000 0.000 0.330 193 Y C 0.645 176.538 175.900 -0.012 0.000 1.156 193 Y CA 0.090 58.210 58.100 0.033 0.000 1.419 193 Y CB 0.690 39.185 38.460 0.058 0.000 1.250 193 Y HN 0.331 nan 8.280 nan 0.000 0.540 194 K N 3.873 124.352 120.400 0.131 0.000 2.118 194 K HA 0.363 4.683 4.320 0.000 0.000 0.264 194 K C -0.567 175.934 176.600 -0.165 0.000 1.000 194 K CA -0.815 55.421 56.287 -0.085 0.000 0.929 194 K CB 0.944 33.326 32.500 -0.196 0.000 1.021 194 K HN 0.516 nan 8.250 nan 0.000 0.463 195 K N 1.475 121.690 120.400 -0.309 0.000 2.221 195 K HA 0.421 4.741 4.320 0.000 0.000 0.243 195 K C -1.175 175.169 176.600 -0.427 0.000 0.968 195 K CA -0.780 55.392 56.287 -0.192 0.000 0.846 195 K CB 1.191 33.650 32.500 -0.069 0.000 1.141 195 K HN 0.374 nan 8.250 nan 0.000 0.434 196 Y N -0.055 120.355 120.300 0.184 0.000 2.553 196 Y HA 0.147 4.697 4.550 -0.000 0.000 0.347 196 Y C 1.071 177.096 175.900 0.208 0.000 1.019 196 Y CA -0.787 57.409 58.100 0.160 0.000 1.032 196 Y CB 1.886 40.407 38.460 0.102 0.000 1.284 196 Y HN 0.638 nan 8.280 nan 0.000 0.466 197 E N 1.415 121.763 120.200 0.248 0.000 2.028 197 E HA 0.074 4.424 4.350 0.000 0.000 0.190 197 E C 0.073 176.759 176.600 0.144 0.000 0.984 197 E CA 1.104 57.608 56.400 0.172 0.000 0.800 197 E CB 0.169 29.932 29.700 0.105 0.000 0.758 197 E HN 0.548 nan 8.360 nan 0.000 0.448 198 A N 0.521 123.335 122.820 -0.010 0.000 2.423 198 A HA 0.346 4.666 4.320 0.000 0.000 0.304 198 A C -2.066 175.224 177.584 -0.489 0.000 1.104 198 A CA -1.411 50.532 52.037 -0.157 0.000 0.757 198 A CB 0.963 19.940 19.000 -0.038 0.000 1.313 198 A HN -0.147 nan 8.150 nan 0.000 0.423 199 P HA -0.157 nan 4.420 nan 0.000 0.216 199 P C 1.526 178.855 177.300 0.049 0.000 1.150 199 P CA 2.129 65.056 63.100 -0.288 0.000 0.837 199 P CB -0.031 31.659 31.700 -0.016 0.000 0.786 200 G N 0.658 109.483 108.800 0.042 0.000 2.442 200 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 200 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 200 G C 1.151 176.010 174.900 -0.069 0.000 1.141 200 G CA 0.887 46.000 45.100 0.022 0.000 0.763 200 G HN 0.173 nan 8.290 nan 0.000 0.554 201 D N 0.989 121.337 120.400 -0.086 0.000 2.182 201 D HA -0.041 4.599 4.640 0.000 0.000 0.201 201 D C 2.582 178.694 176.300 -0.313 0.000 0.986 201 D CA 1.204 55.160 54.000 -0.073 0.000 0.847 201 D CB -0.272 40.583 40.800 0.091 0.000 0.942 201 D HN 0.374 nan 8.370 nan 0.000 0.467 202 A N -0.630 121.821 122.820 -0.615 0.000 2.178 202 A HA -0.032 4.288 4.320 0.000 0.000 0.211 202 A C 1.873 179.204 177.584 -0.421 0.000 1.157 202 A CA 0.054 51.461 52.037 -1.050 0.000 0.780 202 A CB -0.647 17.715 19.000 -1.062 0.000 0.828 202 A HN 0.281 nan 8.150 nan 0.000 0.476 203 Y N 0.969 120.989 120.300 -0.465 0.000 2.053 203 Y HA -0.336 4.214 4.550 0.000 0.000 0.277 203 Y C 2.376 177.994 175.900 -0.469 0.000 1.159 203 Y CA 2.566 60.239 58.100 -0.712 0.000 1.125 203 Y CB -0.111 37.778 38.460 -0.951 0.000 0.969 203 Y HN 0.509 nan 8.280 nan 0.000 0.492 204 E N -0.199 119.776 120.200 -0.376 0.000 2.051 204 E HA -0.261 4.089 4.350 0.000 0.000 0.192 204 E C 1.711 178.148 176.600 -0.273 0.000 0.991 204 E CA 1.743 57.936 56.400 -0.345 0.000 0.799 204 E CB -0.226 29.396 29.700 -0.129 0.000 0.748 204 E HN 0.532 nan 8.360 nan 0.000 0.449 205 D N -0.217 120.087 120.400 -0.161 0.000 2.144 205 D HA -0.119 4.521 4.640 0.000 0.000 0.199 205 D C 1.950 178.215 176.300 -0.058 0.000 0.984 205 D CA 1.580 55.552 54.000 -0.048 0.000 0.834 205 D CB -0.514 40.343 40.800 0.095 0.000 0.955 205 D HN 0.203 nan 8.370 nan 0.000 0.465 206 T N 0.410 114.889 114.554 -0.125 0.000 2.737 206 T HA -0.084 4.266 4.350 0.000 0.000 0.265 206 T C 2.259 176.885 174.700 -0.125 0.000 1.038 206 T CA 0.691 62.768 62.100 -0.038 0.000 1.144 206 T CB -0.333 68.562 68.868 0.044 0.000 0.866 206 T HN -0.033 nan 8.240 nan 0.000 0.434 207 V N 1.759 121.458 119.914 -0.359 0.000 2.332 207 V HA -0.228 3.892 4.120 0.000 0.000 0.248 207 V C 2.491 178.466 176.094 -0.197 0.000 1.055 207 V CA 1.814 63.896 62.300 -0.362 0.000 1.038 207 V CB -0.572 30.900 31.823 -0.585 0.000 0.651 207 V HN 0.469 nan 8.190 nan 0.000 0.450 208 K N -0.095 120.215 120.400 -0.150 0.000 2.063 208 K HA -0.170 4.150 4.320 0.000 0.000 0.208 208 K C 2.004 178.595 176.600 -0.015 0.000 1.048 208 K CA 1.781 58.026 56.287 -0.071 0.000 0.928 208 K CB -0.160 32.314 32.500 -0.044 0.000 0.713 208 K HN 0.361 nan 8.250 nan 0.000 0.442 209 V N 1.398 121.329 119.914 0.029 0.000 2.358 209 V HA -0.254 3.866 4.120 0.000 0.000 0.246 209 V C 2.362 178.525 176.094 0.115 0.000 1.047 209 V CA 1.879 64.255 62.300 0.128 0.000 1.035 209 V CB -0.410 31.554 31.823 0.236 0.000 0.658 209 V HN 0.381 nan 8.190 nan 0.000 0.452 210 M N -0.580 118.986 119.600 -0.057 0.000 2.149 210 M HA -0.219 4.261 4.480 0.000 0.000 0.261 210 M C 2.380 178.566 176.300 -0.190 0.000 1.064 210 M CA 1.845 56.927 55.300 -0.365 0.000 1.102 210 M CB -0.510 31.854 32.600 -0.393 0.000 1.369 210 M HN 0.170 nan 8.290 nan 0.000 0.408 211 R N -0.194 120.248 120.500 -0.097 0.000 2.193 211 R HA -0.097 4.243 4.340 0.000 0.000 0.229 211 R C 2.206 178.502 176.300 -0.007 0.000 1.110 211 R CA 1.718 57.785 56.100 -0.056 0.000 0.988 211 R CB -0.502 29.767 30.300 -0.051 0.000 0.871 211 R HN 0.539 nan 8.270 nan 0.000 0.458 212 T N -1.824 112.750 114.554 0.033 0.000 3.085 212 T HA 0.042 4.392 4.350 0.000 0.000 0.263 212 T C 1.087 175.842 174.700 0.091 0.000 1.127 212 T CA 0.269 62.407 62.100 0.065 0.000 1.103 212 T CB -0.129 68.795 68.868 0.093 0.000 0.921 212 T HN 0.295 nan 8.240 nan 0.000 0.510 213 L N 0.366 121.653 121.223 0.107 0.000 4.001 213 L HA -0.138 4.202 4.340 0.000 0.000 0.413 213 L C -0.543 176.467 176.870 0.233 0.000 1.185 213 L CA 0.585 55.516 54.840 0.151 0.000 0.963 213 L CB -2.843 39.265 42.059 0.082 0.000 1.976 213 L HN 0.395 nan 8.230 nan 0.000 0.939 214 T N 0.567 115.295 114.554 0.288 0.000 2.991 214 T HA 0.401 4.751 4.350 0.000 0.000 0.347 214 T C -2.120 172.647 174.700 0.112 0.000 1.122 214 T CA -0.996 61.207 62.100 0.173 0.000 1.062 214 T CB 1.858 70.788 68.868 0.103 0.000 1.043 214 T HN 0.010 nan 8.240 nan 0.000 0.491 215 P HA 0.100 nan 4.420 nan 0.000 0.269 215 P C 1.042 178.198 177.300 -0.240 0.000 1.209 215 P CA -0.179 62.533 63.100 -0.646 0.000 0.776 215 P CB 0.926 32.225 31.700 -0.668 0.000 0.876 216 T N -0.938 113.530 114.554 -0.143 0.000 3.014 216 T HA 0.010 4.360 4.350 0.000 0.000 0.263 216 T C 0.279 174.856 174.700 -0.205 0.000 1.078 216 T CA 0.855 62.953 62.100 -0.004 0.000 1.135 216 T CB -0.504 68.516 68.868 0.254 0.000 0.895 216 T HN 0.525 nan 8.240 nan 0.000 0.480 217 H N -0.775 118.215 119.070 -0.132 0.000 2.894 217 H HA 0.711 5.267 4.556 0.000 0.000 0.367 217 H C -1.482 173.757 175.328 -0.148 0.000 1.144 217 H CA -0.876 55.111 56.048 -0.103 0.000 1.180 217 H CB 2.315 32.059 29.762 -0.030 0.000 1.758 217 H HN 0.021 nan 8.280 nan 0.000 0.541 218 V N 3.324 123.195 119.914 -0.072 0.000 2.462 218 V HA 0.473 4.593 4.120 0.000 0.000 0.288 218 V C -0.570 175.360 176.094 -0.273 0.000 1.020 218 V CA -0.741 61.445 62.300 -0.190 0.000 0.857 218 V CB 1.256 32.949 31.823 -0.217 0.000 1.013 218 V HN 0.677 nan 8.190 nan 0.000 0.431 219 V N 1.137 120.897 119.914 -0.256 0.000 3.102 219 V HA 0.794 4.914 4.120 0.000 0.000 0.312 219 V C -1.164 174.777 176.094 -0.255 0.000 1.135 219 V CA -0.868 61.251 62.300 -0.302 0.000 1.022 219 V CB 2.497 34.277 31.823 -0.070 0.000 1.056 219 V HN 0.398 nan 8.190 nan 0.000 0.436 220 F N 1.261 121.127 119.950 -0.139 0.000 2.443 220 F HA 0.570 5.097 4.527 -0.000 0.000 0.335 220 F C 1.206 176.897 175.800 -0.182 0.000 1.104 220 F CA -0.777 57.106 58.000 -0.196 0.000 1.013 220 F CB 0.675 39.557 39.000 -0.197 0.000 1.136 220 F HN 0.920 nan 8.300 nan 0.000 0.470 221 N N 1.575 120.262 118.700 -0.022 0.000 2.727 221 N HA -0.238 4.502 4.740 0.000 0.000 0.249 221 N C 1.039 176.539 175.510 -0.017 0.000 1.048 221 N CA 0.647 53.653 53.050 -0.074 0.000 0.714 221 N CB -0.683 37.746 38.487 -0.097 0.000 0.959 221 N HN 1.176 nan 8.380 nan 0.000 0.544 222 G N -1.941 106.869 108.800 0.017 0.000 2.205 222 G HA2 -0.074 3.886 3.960 0.000 0.000 0.261 222 G HA3 -0.074 3.886 3.960 0.000 0.000 0.261 222 G C 0.019 174.984 174.900 0.108 0.000 0.980 222 G CA 0.844 46.005 45.100 0.101 0.000 0.632 222 G HN 1.421 nan 8.290 nan 0.000 0.533 223 A N -1.534 121.309 122.820 0.039 0.000 2.597 223 A HA 0.742 5.062 4.320 0.000 0.000 0.292 223 A C -0.148 177.415 177.584 -0.035 0.000 1.057 223 A CA 0.097 52.133 52.037 -0.003 0.000 0.674 223 A CB 0.859 19.836 19.000 -0.038 0.000 1.278 223 A HN 1.492 nan 8.150 nan 0.000 0.416 224 V N 1.401 121.294 119.914 -0.036 0.000 2.694 224 V HA 0.357 4.478 4.120 0.000 0.000 0.306 224 V C 1.813 177.866 176.094 -0.068 0.000 1.054 224 V CA 1.966 64.230 62.300 -0.061 0.000 1.161 224 V CB 0.475 32.284 31.823 -0.022 0.000 0.916 224 V HN 2.516 nan 8.190 nan 0.000 0.490 225 G N 3.675 112.415 108.800 -0.100 0.000 2.186 225 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 225 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 225 G C 1.066 175.914 174.900 -0.087 0.000 0.982 225 G CA 0.738 45.775 45.100 -0.105 0.000 0.670 225 G HN 1.491 nan 8.290 nan 0.000 0.533 226 A N -0.645 122.135 122.820 -0.066 0.000 2.024 226 A HA 0.237 4.557 4.320 0.000 0.000 0.220 226 A C 1.766 179.304 177.584 -0.077 0.000 1.164 226 A CA 1.570 53.574 52.037 -0.054 0.000 0.643 226 A CB -0.119 18.858 19.000 -0.038 0.000 0.806 226 A HN 0.938 nan 8.150 nan 0.000 0.451 227 L N 1.115 122.277 121.223 -0.102 0.000 3.047 227 L HA 0.247 4.587 4.340 0.000 0.000 0.242 227 L C 0.175 176.938 176.870 -0.178 0.000 1.315 227 L CA -0.116 54.626 54.840 -0.163 0.000 1.042 227 L CB -0.177 41.754 42.059 -0.214 0.000 1.420 227 L HN 0.428 nan 8.230 nan 0.000 0.517 228 T N -4.219 110.255 114.554 -0.134 0.000 2.838 228 T HA 0.806 5.156 4.350 0.000 0.000 0.292 228 T C 0.573 175.275 174.700 0.004 0.000 1.113 228 T CA -0.004 62.039 62.100 -0.094 0.000 1.008 228 T CB 2.434 71.173 68.868 -0.215 0.000 1.259 228 T HN 0.351 nan 8.240 nan 0.000 0.520 229 G N 1.997 110.849 108.800 0.087 0.000 2.596 229 G HA2 -0.352 3.608 3.960 0.000 0.000 0.295 229 G HA3 -0.352 3.608 3.960 0.000 0.000 0.295 229 G C 0.643 175.570 174.900 0.045 0.000 1.240 229 G CA 1.033 46.174 45.100 0.068 0.000 0.985 229 G HN 1.346 nan 8.290 nan 0.000 0.555 230 D N 0.439 120.860 120.400 0.035 0.000 2.351 230 D HA -0.048 4.592 4.640 0.000 0.000 0.216 230 D C 1.571 177.892 176.300 0.034 0.000 0.968 230 D CA 1.502 55.524 54.000 0.036 0.000 0.899 230 D CB -0.078 40.742 40.800 0.033 0.000 0.907 230 D HN 0.377 nan 8.370 nan 0.000 0.514 231 K N 0.318 120.725 120.400 0.012 0.000 2.372 231 K HA 0.352 4.672 4.320 0.000 0.000 0.200 231 K C 0.506 177.055 176.600 -0.085 0.000 1.022 231 K CA -0.241 56.042 56.287 -0.006 0.000 1.125 231 K CB 0.646 33.135 32.500 -0.018 0.000 0.855 231 K HN 0.203 nan 8.250 nan 0.000 0.524 232 A N 1.359 124.138 122.820 -0.068 0.000 2.483 232 A HA 0.231 4.551 4.320 0.000 0.000 0.238 232 A C 0.482 177.909 177.584 -0.263 0.000 1.070 232 A CA -0.052 51.905 52.037 -0.133 0.000 0.770 232 A CB 0.065 19.066 19.000 0.001 0.000 1.008 232 A HN 0.216 nan 8.150 nan 0.000 0.497 233 M N 1.199 120.449 119.600 -0.584 0.000 2.202 233 M HA 0.361 4.841 4.480 0.000 0.000 0.316 233 M C 0.711 176.798 176.300 -0.356 0.000 1.138 233 M CA 0.314 55.089 55.300 -0.875 0.000 1.151 233 M CB 0.909 32.312 32.600 -1.995 0.000 1.422 233 M HN 0.892 nan 8.290 nan 0.000 0.471 234 T N -1.004 113.553 114.554 0.006 0.000 2.906 234 T HA 0.947 5.297 4.350 0.000 0.000 0.295 234 T C -0.913 173.932 174.700 0.241 0.000 1.075 234 T CA -0.822 61.372 62.100 0.157 0.000 1.005 234 T CB 2.138 71.086 68.868 0.133 0.000 1.136 234 T HN 0.921 nan 8.240 nan 0.000 0.498 235 A N 0.290 123.127 122.820 0.028 0.000 2.511 235 A HA 0.985 5.305 4.320 0.000 0.000 0.293 235 A C -1.391 176.099 177.584 -0.156 0.000 1.098 235 A CA -0.641 51.331 52.037 -0.109 0.000 0.643 235 A CB 0.701 19.436 19.000 -0.441 0.000 1.302 235 A HN 1.986 nan 8.150 nan 0.000 0.446 236 A N -0.632 122.115 122.820 -0.121 0.000 2.556 236 A HA 0.704 5.024 4.320 0.000 0.000 0.294 236 A C -0.559 177.025 177.584 0.000 0.000 1.091 236 A CA -0.420 51.589 52.037 -0.046 0.000 0.704 236 A CB 0.906 19.910 19.000 0.006 0.000 1.300 236 A HN 1.780 nan 8.150 nan 0.000 0.406 237 V N 1.405 121.348 119.914 0.048 0.000 2.644 237 V HA 0.351 4.471 4.120 0.000 0.000 0.305 237 V C 1.673 177.801 176.094 0.057 0.000 1.053 237 V CA 2.317 64.669 62.300 0.086 0.000 1.186 237 V CB 0.274 32.144 31.823 0.078 0.000 0.895 237 V HN 2.280 nan 8.190 nan 0.000 0.490 238 G N 3.544 112.374 108.800 0.050 0.000 2.268 238 G HA2 -0.254 3.706 3.960 0.000 0.000 0.240 238 G HA3 -0.254 3.706 3.960 0.000 0.000 0.240 238 G C 0.237 175.152 174.900 0.025 0.000 1.010 238 G CA 0.295 45.408 45.100 0.021 0.000 0.618 238 G HN 0.765 nan 8.290 nan 0.000 0.516 239 E N 1.292 121.523 120.200 0.053 0.000 2.338 239 E HA 0.481 4.831 4.350 0.000 0.000 0.272 239 E C 0.155 176.778 176.600 0.038 0.000 1.029 239 E CA -0.270 56.161 56.400 0.052 0.000 0.872 239 E CB 0.299 30.035 29.700 0.059 0.000 1.015 239 E HN 0.341 nan 8.360 nan 0.000 0.417 240 K N 2.887 123.272 120.400 -0.025 0.000 2.234 240 K HA 0.350 4.670 4.320 0.000 0.000 0.277 240 K C -1.187 175.269 176.600 -0.240 0.000 1.038 240 K CA -0.642 55.529 56.287 -0.192 0.000 0.888 240 K CB 1.669 34.087 32.500 -0.136 0.000 1.091 240 K HN 0.207 nan 8.250 nan 0.000 0.467 241 V N 4.221 123.941 119.914 -0.323 0.000 2.604 241 V HA 0.331 4.451 4.120 0.000 0.000 0.305 241 V C -0.932 174.980 176.094 -0.304 0.000 1.043 241 V CA -1.054 61.139 62.300 -0.180 0.000 0.888 241 V CB 1.730 33.622 31.823 0.114 0.000 0.995 241 V HN 0.559 nan 8.190 nan 0.000 0.429 242 L N 6.007 127.057 121.223 -0.288 0.000 2.287 242 L HA 0.638 4.978 4.340 0.000 0.000 0.287 242 L C -0.602 176.230 176.870 -0.063 0.000 1.022 242 L CA 0.197 54.913 54.840 -0.207 0.000 0.814 242 L CB 1.042 42.819 42.059 -0.471 0.000 1.217 242 L HN 0.555 nan 8.230 nan 0.000 0.420 243 I N 6.088 126.705 120.570 0.080 0.000 2.328 243 I HA 0.313 4.483 4.170 0.000 0.000 0.287 243 I C -0.598 175.641 176.117 0.203 0.000 1.012 243 I CA -0.736 60.642 61.300 0.131 0.000 1.195 243 I CB 1.543 39.599 38.000 0.094 0.000 1.350 243 I HN 0.246 nan 8.210 nan 0.000 0.464 244 V N 6.037 126.061 119.914 0.184 0.000 2.465 244 V HA 0.258 4.378 4.120 0.000 0.000 0.279 244 V C -0.371 175.934 176.094 0.351 0.000 1.045 244 V CA -0.392 62.059 62.300 0.251 0.000 0.938 244 V CB 1.127 33.054 31.823 0.173 0.000 0.986 244 V HN 0.642 nan 8.190 nan 0.000 0.467 245 H N 2.711 121.936 119.070 0.257 0.000 2.679 245 H HA 0.694 5.250 4.556 0.000 0.000 0.360 245 H C -0.295 175.147 175.328 0.191 0.000 1.105 245 H CA -0.218 55.955 56.048 0.207 0.000 1.196 245 H CB 1.666 31.575 29.762 0.245 0.000 1.636 245 H HN 0.803 nan 8.280 nan 0.000 0.531 246 S N 4.451 120.376 115.700 0.375 0.000 2.599 246 S HA 0.457 4.927 4.470 0.000 0.000 0.287 246 S C -1.268 173.452 174.600 0.199 0.000 1.105 246 S CA -0.948 57.413 58.200 0.268 0.000 0.899 246 S CB 2.524 65.872 63.200 0.246 0.000 1.100 246 S HN 0.609 nan 8.310 nan 0.000 0.482 247 Q N 0.501 120.364 119.800 0.106 0.000 2.567 247 Q HA 0.456 4.796 4.340 0.000 0.000 0.233 247 Q C -0.110 175.896 176.000 0.010 0.000 0.833 247 Q CA -0.242 55.589 55.803 0.047 0.000 0.844 247 Q CB 1.516 30.280 28.738 0.042 0.000 1.423 247 Q HN 1.003 nan 8.270 nan 0.000 0.442 248 A N 2.914 125.721 122.820 -0.023 0.000 2.235 248 A HA -0.005 4.315 4.320 0.000 0.000 0.208 248 A C 1.124 178.674 177.584 -0.057 0.000 1.172 248 A CA 1.449 53.459 52.037 -0.044 0.000 0.786 248 A CB 0.090 19.036 19.000 -0.090 0.000 0.804 248 A HN 0.614 nan 8.150 nan 0.000 0.479 249 N N -1.774 116.906 118.700 -0.032 0.000 2.200 249 N HA 0.135 4.875 4.740 0.000 0.000 0.233 249 N C 0.188 175.709 175.510 0.019 0.000 1.236 249 N CA 0.013 53.054 53.050 -0.015 0.000 0.845 249 N CB 0.537 39.020 38.487 -0.007 0.000 1.257 249 N HN 0.314 nan 8.380 nan 0.000 0.472 250 R N 0.262 120.771 120.500 0.015 0.000 2.725 250 R HA 0.299 4.639 4.340 0.000 0.000 0.277 250 R C -1.365 174.921 176.300 -0.024 0.000 0.987 250 R CA -0.646 55.468 56.100 0.023 0.000 0.901 250 R CB 0.980 31.310 30.300 0.051 0.000 1.207 250 R HN 0.032 nan 8.270 nan 0.000 0.463 251 D N 0.942 121.325 120.400 -0.028 0.000 2.419 251 D HA 0.094 4.734 4.640 0.000 0.000 0.236 251 D C -0.192 176.006 176.300 -0.169 0.000 1.165 251 D CA 0.838 54.745 54.000 -0.156 0.000 0.882 251 D CB 1.260 42.070 40.800 0.016 0.000 1.201 251 D HN 0.417 nan 8.370 nan 0.000 0.443 252 T N -0.608 113.734 114.554 -0.353 0.000 2.843 252 T HA 0.567 4.917 4.350 0.000 0.000 0.302 252 T C -1.552 172.957 174.700 -0.319 0.000 1.232 252 T CA -0.997 60.961 62.100 -0.236 0.000 1.009 252 T CB 0.981 69.752 68.868 -0.161 0.000 1.254 252 T HN 0.511 nan 8.240 nan 0.000 0.504 253 R N 2.205 122.591 120.500 -0.191 0.000 2.629 253 R HA 0.406 4.746 4.340 0.000 0.000 0.275 253 R C -3.206 172.882 176.300 -0.353 0.000 1.719 253 R CA -1.822 54.190 56.100 -0.147 0.000 1.472 253 R CB 0.749 31.107 30.300 0.096 0.000 1.237 253 R HN 0.307 nan 8.270 nan 0.000 0.589 254 P HA -0.016 nan 4.420 nan 0.000 0.265 254 P C -1.067 175.490 177.300 -1.239 0.000 1.193 254 P CA 0.297 62.765 63.100 -1.053 0.000 0.765 254 P CB 0.391 31.369 31.700 -1.203 0.000 0.823 255 H N 1.953 120.453 119.070 -0.949 0.000 2.947 255 H HA 0.517 5.073 4.556 -0.000 0.000 0.354 255 H C -1.707 173.455 175.328 -0.276 0.000 1.085 255 H CA -0.919 54.784 56.048 -0.575 0.000 1.253 255 H CB 0.813 30.505 29.762 -0.118 0.000 1.757 255 H HN 0.172 nan 8.280 nan 0.000 0.523 256 L N 6.845 127.856 121.223 -0.354 0.000 2.264 256 L HA 0.408 4.748 4.340 0.000 0.000 0.287 256 L C -0.930 175.930 176.870 -0.017 0.000 1.039 256 L CA -0.233 54.637 54.840 0.050 0.000 0.829 256 L CB 0.011 42.092 42.059 0.037 0.000 1.211 256 L HN 0.631 nan 8.230 nan 0.000 0.427 257 I N 6.507 127.272 120.570 0.324 0.000 2.581 257 I HA 0.246 4.416 4.170 0.000 0.000 0.285 257 I C 1.415 177.670 176.117 0.229 0.000 1.129 257 I CA 0.902 62.412 61.300 0.349 0.000 1.397 257 I CB 0.001 38.203 38.000 0.336 0.000 1.399 257 I HN 0.922 nan 8.210 nan 0.000 0.537 258 G N 4.144 113.014 108.800 0.117 0.000 2.213 258 G HA2 -0.158 3.802 3.960 0.000 0.000 0.236 258 G HA3 -0.158 3.802 3.960 0.000 0.000 0.236 258 G C 0.299 175.290 174.900 0.151 0.000 0.991 258 G CA -0.213 44.907 45.100 0.033 0.000 0.629 258 G HN 0.971 nan 8.290 nan 0.000 0.517 259 G N -1.344 107.466 108.800 0.017 0.000 3.247 259 G HA2 0.782 4.742 3.960 0.000 0.000 0.226 259 G HA3 0.782 4.742 3.960 0.000 0.000 0.226 259 G C -0.813 173.594 174.900 -0.822 0.000 1.220 259 G CA -0.013 44.935 45.100 -0.252 0.000 0.875 259 G HN 0.670 nan 8.290 nan 0.000 0.606 260 H N -2.546 116.012 119.070 -0.852 0.000 2.918 260 H HA 0.565 5.121 4.556 0.000 0.000 0.303 260 H C -0.162 174.874 175.328 -0.486 0.000 1.380 260 H CA -0.176 55.621 56.048 -0.418 0.000 1.134 260 H CB 1.485 31.159 29.762 -0.147 0.000 1.842 260 H HN 0.807 nan 8.280 nan 0.000 0.533 261 G N 0.188 108.926 108.800 -0.103 0.000 2.655 261 G HA2 0.182 4.142 3.960 0.000 0.000 0.334 261 G HA3 0.182 4.142 3.960 0.000 0.000 0.334 261 G C -0.265 174.499 174.900 -0.226 0.000 1.099 261 G CA -0.407 44.431 45.100 -0.436 0.000 1.075 261 G HN 0.552 nan 8.290 nan 0.000 0.463 262 D N 1.109 121.497 120.400 -0.019 0.000 2.123 262 D HA -0.073 4.567 4.640 0.000 0.000 0.196 262 D C -0.148 175.761 176.300 -0.651 0.000 0.992 262 D CA 1.614 55.471 54.000 -0.238 0.000 0.833 262 D CB 0.118 40.867 40.800 -0.086 0.000 0.954 262 D HN 0.504 nan 8.370 nan 0.000 0.455 263 Y N -0.831 119.334 120.300 -0.224 0.000 2.354 263 Y HA 0.446 4.996 4.550 0.000 0.000 0.330 263 Y C -0.521 175.027 175.900 -0.586 0.000 1.011 263 Y CA -0.865 56.945 58.100 -0.483 0.000 1.099 263 Y CB 2.256 40.318 38.460 -0.664 0.000 1.179 263 Y HN -0.415 nan 8.280 nan 0.000 0.442 264 V N 2.883 122.488 119.914 -0.514 0.000 2.483 264 V HA 0.236 4.356 4.120 0.000 0.000 0.297 264 V C -0.972 174.936 176.094 -0.310 0.000 1.027 264 V CA -1.099 60.924 62.300 -0.460 0.000 0.855 264 V CB 1.584 33.011 31.823 -0.660 0.000 0.995 264 V HN 0.775 nan 8.190 nan 0.000 0.424 265 W N 4.079 125.385 121.300 0.010 0.000 2.085 265 W HA 0.345 5.005 4.660 0.000 0.000 0.392 265 W C 1.123 177.656 176.519 0.023 0.000 0.862 265 W CA -0.292 57.090 57.345 0.062 0.000 1.542 265 W CB 0.737 30.297 29.460 0.166 0.000 1.672 265 W HN 0.835 nan 8.180 nan 0.000 0.309 266 A N 1.764 124.680 122.820 0.160 0.000 1.978 266 A HA -0.220 4.100 4.320 0.000 0.000 0.220 266 A C 2.080 179.759 177.584 0.158 0.000 1.170 266 A CA 2.398 54.543 52.037 0.180 0.000 0.636 266 A CB -0.596 18.519 19.000 0.192 0.000 0.810 266 A HN 0.467 nan 8.150 nan 0.000 0.448 267 T N -4.581 110.050 114.554 0.130 0.000 3.129 267 T HA 0.378 4.728 4.350 0.000 0.000 0.251 267 T C 1.471 176.153 174.700 -0.030 0.000 1.117 267 T CA 1.073 63.210 62.100 0.062 0.000 1.034 267 T CB -0.070 68.831 68.868 0.055 0.000 0.968 267 T HN 1.693 nan 8.240 nan 0.000 0.526 268 G N 1.574 110.373 108.800 -0.002 0.000 2.184 268 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 268 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 268 G C -0.027 174.554 174.900 -0.532 0.000 0.975 268 G CA 0.189 45.167 45.100 -0.203 0.000 0.642 268 G HN 0.608 nan 8.290 nan 0.000 0.536 269 K N 0.216 120.418 120.400 -0.329 0.000 2.240 269 K HA 0.536 4.856 4.320 0.000 0.000 0.271 269 K C 0.847 177.355 176.600 -0.152 0.000 1.018 269 K CA -1.109 54.944 56.287 -0.389 0.000 0.874 269 K CB 0.636 33.021 32.500 -0.190 0.000 1.098 269 K HN 0.180 nan 8.250 nan 0.000 0.458 270 F N 0.696 120.561 119.950 -0.142 0.000 2.333 270 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 270 F C 1.354 177.194 175.800 0.066 0.000 1.083 270 F CA 0.382 58.285 58.000 -0.162 0.000 1.395 270 F CB 0.110 38.948 39.000 -0.270 0.000 1.056 270 F HN 0.425 nan 8.300 nan 0.000 0.529 271 N N -0.395 118.432 118.700 0.211 0.000 2.461 271 N HA -0.002 4.738 4.740 0.000 0.000 0.188 271 N C -0.119 175.492 175.510 0.168 0.000 1.134 271 N CA 0.511 53.664 53.050 0.171 0.000 0.878 271 N CB -0.025 38.532 38.487 0.115 0.000 0.972 271 N HN -0.027 nan 8.380 nan 0.000 0.456 272 T N 2.725 117.406 114.554 0.212 0.000 2.770 272 T HA 0.315 4.665 4.350 0.000 0.000 0.297 272 T C -2.542 172.315 174.700 0.262 0.000 0.997 272 T CA -1.416 60.796 62.100 0.187 0.000 0.949 272 T CB 1.880 70.837 68.868 0.149 0.000 0.941 272 T HN -0.075 nan 8.240 nan 0.000 0.457 273 P HA 0.053 nan 4.420 nan 0.000 0.263 273 P C -2.298 175.019 177.300 0.029 0.000 1.168 273 P CA -0.798 62.375 63.100 0.122 0.000 0.759 273 P CB -0.171 31.567 31.700 0.063 0.000 0.782 274 P HA 0.150 nan 4.420 nan 0.000 0.277 274 P C -0.618 176.526 177.300 -0.259 0.000 1.240 274 P CA -0.132 62.689 63.100 -0.464 0.000 0.798 274 P CB 0.900 31.838 31.700 -1.269 0.000 0.979 275 D N 0.041 120.307 120.400 -0.223 0.000 2.358 275 D HA 0.288 4.928 4.640 0.000 0.000 0.244 275 D C 0.216 176.372 176.300 -0.240 0.000 1.163 275 D CA 0.013 53.917 54.000 -0.160 0.000 0.945 275 D CB 1.064 41.806 40.800 -0.096 0.000 1.152 275 D HN 0.212 nan 8.370 nan 0.000 0.451 276 V N -2.738 117.045 119.914 -0.219 0.000 3.074 276 V HA 0.419 4.539 4.120 0.000 0.000 0.314 276 V C -0.446 175.503 176.094 -0.242 0.000 1.117 276 V CA -0.979 61.128 62.300 -0.322 0.000 1.014 276 V CB 1.959 33.571 31.823 -0.351 0.000 1.057 276 V HN 0.508 nan 8.190 nan 0.000 0.438 277 D N 0.083 120.313 120.400 -0.283 0.000 2.811 277 D HA -0.148 4.492 4.640 0.000 0.000 0.231 277 D C 0.234 176.497 176.300 -0.063 0.000 1.157 277 D CA 1.067 54.952 54.000 -0.193 0.000 0.716 277 D CB -0.718 39.972 40.800 -0.182 0.000 1.077 277 D HN 0.792 nan 8.370 nan 0.000 0.428 278 Q N 0.106 119.880 119.800 -0.043 0.000 2.332 278 Q HA 0.096 4.436 4.340 0.000 0.000 0.263 278 Q C 1.772 177.933 176.000 0.269 0.000 0.979 278 Q CA 0.327 56.190 55.803 0.101 0.000 0.885 278 Q CB 0.898 29.678 28.738 0.069 0.000 1.218 278 Q HN 0.615 nan 8.270 nan 0.000 0.405 279 E N 0.765 121.131 120.200 0.275 0.000 2.099 279 E HA 0.051 4.401 4.350 0.000 0.000 0.191 279 E C -0.335 176.423 176.600 0.264 0.000 0.962 279 E CA 0.480 57.023 56.400 0.238 0.000 0.826 279 E CB 0.466 30.295 29.700 0.215 0.000 0.788 279 E HN 0.363 nan 8.360 nan 0.000 0.461 280 T N 1.304 116.041 114.554 0.305 0.000 3.109 280 T HA 0.352 4.702 4.350 0.000 0.000 0.311 280 T C -1.394 173.483 174.700 0.296 0.000 1.011 280 T CA -0.879 61.327 62.100 0.177 0.000 1.026 280 T CB 0.654 69.555 68.868 0.056 0.000 1.047 280 T HN 0.355 nan 8.240 nan 0.000 0.448 281 W N 2.395 123.742 121.300 0.078 0.000 2.481 281 W HA 0.874 5.534 4.660 -0.000 0.000 0.369 281 W C -1.067 175.547 176.519 0.159 0.000 1.235 281 W CA -1.395 56.009 57.345 0.098 0.000 1.344 281 W CB 0.573 30.076 29.460 0.072 0.000 1.360 281 W HN 0.498 nan 8.180 nan 0.000 0.658 282 F N 1.800 121.884 119.950 0.224 0.000 2.547 282 F HA 0.618 5.145 4.527 0.000 0.000 0.316 282 F C -1.151 174.713 175.800 0.106 0.000 1.121 282 F CA -1.700 56.351 58.000 0.085 0.000 0.911 282 F CB 1.039 40.077 39.000 0.062 0.000 1.179 282 F HN 0.241 nan 8.300 nan 0.000 0.443 283 I N 8.250 128.460 120.570 -0.600 0.000 2.410 283 I HA 0.356 4.526 4.170 0.000 0.000 0.286 283 I C -2.372 173.337 176.117 -0.679 0.000 1.009 283 I CA -2.077 58.982 61.300 -0.403 0.000 1.111 283 I CB 2.100 39.980 38.000 -0.201 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.120 nan 4.420 nan 0.000 0.277 284 P C 0.157 177.393 177.300 -0.107 0.000 1.240 284 P CA -0.122 62.832 63.100 -0.243 0.000 0.798 284 P CB 0.861 32.586 31.700 0.042 0.000 0.979 285 G N 0.477 109.245 108.800 -0.054 0.000 2.321 285 G HA2 0.277 4.237 3.960 0.000 0.000 0.237 285 G HA3 0.277 4.237 3.960 0.000 0.000 0.237 285 G C 1.003 175.929 174.900 0.044 0.000 1.282 285 G CA 0.382 45.479 45.100 -0.004 0.000 0.886 285 G HN 0.907 nan 8.290 nan 0.000 0.528 286 G N -0.338 108.504 108.800 0.071 0.000 2.132 286 G HA2 0.301 4.261 3.960 0.000 0.000 0.228 286 G HA3 0.301 4.261 3.960 0.000 0.000 0.228 286 G C 0.289 175.330 174.900 0.236 0.000 1.000 286 G CA 0.704 45.918 45.100 0.190 0.000 0.693 286 G HN 2.153 nan 8.290 nan 0.000 0.515 287 A N -1.402 121.489 122.820 0.118 0.000 2.602 287 A HA 1.115 5.435 4.320 0.000 0.000 0.290 287 A C -0.209 177.408 177.584 0.054 0.000 1.114 287 A CA 0.129 52.225 52.037 0.099 0.000 0.683 287 A CB 1.095 20.128 19.000 0.055 0.000 1.281 287 A HN 2.120 nan 8.150 nan 0.000 0.416 288 A N -0.546 122.286 122.820 0.021 0.000 2.374 288 A HA 0.925 5.245 4.320 0.000 0.000 0.317 288 A C 0.094 177.690 177.584 0.021 0.000 1.094 288 A CA -0.042 52.020 52.037 0.041 0.000 0.765 288 A CB 1.533 20.534 19.000 0.002 0.000 1.268 288 A HN 2.231 nan 8.150 nan 0.000 0.438 289 G N -0.901 107.972 108.800 0.122 0.000 2.730 289 G HA2 0.858 4.818 3.960 0.000 0.000 0.289 289 G HA3 0.858 4.818 3.960 0.000 0.000 0.289 289 G C -0.870 174.180 174.900 0.249 0.000 1.341 289 G CA -0.125 45.075 45.100 0.167 0.000 0.932 289 G HN 1.869 nan 8.290 nan 0.000 0.481 290 A N -1.139 121.867 122.820 0.310 0.000 2.488 290 A HA 0.915 5.235 4.320 0.000 0.000 0.298 290 A C -0.535 177.275 177.584 0.377 0.000 1.044 290 A CA 0.050 52.309 52.037 0.372 0.000 0.693 290 A CB 1.528 20.756 19.000 0.379 0.000 1.272 290 A HN 2.179 nan 8.150 nan 0.000 0.402 291 A N 1.095 124.077 122.820 0.269 0.000 2.386 291 A HA 0.808 5.128 4.320 0.000 0.000 0.311 291 A C -1.372 176.355 177.584 0.238 0.000 1.068 291 A CA -0.411 51.651 52.037 0.042 0.000 0.743 291 A CB 0.903 19.700 19.000 -0.338 0.000 1.258 291 A HN 1.542 nan 8.150 nan 0.000 0.429 292 F N 2.331 122.343 119.950 0.102 0.000 2.444 292 F HA 0.696 5.223 4.527 0.000 0.000 0.342 292 F C -1.275 174.622 175.800 0.161 0.000 1.121 292 F CA -0.746 57.368 58.000 0.190 0.000 0.997 292 F CB 1.367 40.540 39.000 0.290 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.454 293 Y N 3.464 123.703 120.300 -0.102 0.000 2.470 293 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 293 Y C -1.149 174.591 175.900 -0.267 0.000 1.021 293 Y CA -0.983 57.022 58.100 -0.158 0.000 1.025 293 Y CB 2.039 40.269 38.460 -0.384 0.000 1.266 293 Y HN 0.531 nan 8.280 nan 0.000 0.448 294 T N 7.024 121.097 114.554 -0.802 0.000 2.756 294 T HA 0.391 4.741 4.350 0.000 0.000 0.290 294 T C -0.661 173.419 174.700 -1.033 0.000 0.985 294 T CA -0.281 61.461 62.100 -0.597 0.000 0.955 294 T CB -0.276 68.458 68.868 -0.224 0.000 0.930 294 T HN 0.364 nan 8.240 nan 0.000 0.451 295 F N 2.631 122.226 119.950 -0.590 0.000 2.518 295 F HA 0.143 4.670 4.527 0.000 0.000 0.359 295 F C 1.775 177.452 175.800 -0.206 0.000 1.118 295 F CA 0.184 57.958 58.000 -0.378 0.000 1.287 295 F CB 0.801 39.684 39.000 -0.195 0.000 1.132 295 F HN 0.459 nan 8.300 nan 0.000 0.587 296 Q N 1.170 121.021 119.800 0.085 0.000 2.185 296 Q HA 0.182 4.522 4.340 0.000 0.000 0.234 296 Q C -0.405 175.633 176.000 0.064 0.000 0.819 296 Q CA 0.244 56.072 55.803 0.041 0.000 0.961 296 Q CB 1.230 29.960 28.738 -0.013 0.000 1.140 296 Q HN 0.611 nan 8.270 nan 0.000 0.492 297 Q N 1.098 121.034 119.800 0.227 0.000 2.359 297 Q HA 0.475 4.815 4.340 0.000 0.000 0.274 297 Q C -2.533 173.720 176.000 0.422 0.000 1.074 297 Q CA -1.689 54.218 55.803 0.174 0.000 0.810 297 Q CB 3.217 31.978 28.738 0.038 0.000 1.342 297 Q HN -0.023 nan 8.270 nan 0.000 0.427 298 P HA 0.576 nan 4.420 nan 0.000 0.279 298 P C -0.053 177.503 177.300 0.427 0.000 1.276 298 P CA 0.173 63.495 63.100 0.369 0.000 0.801 298 P CB 1.266 33.137 31.700 0.285 0.000 1.127 299 G N -0.740 108.253 108.800 0.322 0.000 2.434 299 G HA2 -0.069 3.891 3.960 0.000 0.000 0.671 299 G HA3 -0.069 3.891 3.960 0.000 0.000 0.671 299 G C -1.339 173.724 174.900 0.273 0.000 1.280 299 G CA -0.498 44.740 45.100 0.230 0.000 0.975 299 G HN 0.705 nan 8.290 nan 0.000 0.510 300 I N 0.274 120.935 120.570 0.151 0.000 2.365 300 I HA 0.693 4.863 4.170 0.000 0.000 0.291 300 I C -0.646 175.588 176.117 0.195 0.000 1.004 300 I CA -0.945 60.461 61.300 0.178 0.000 1.311 300 I CB 0.488 38.499 38.000 0.019 0.000 1.401 300 I HN 0.495 nan 8.210 nan 0.000 0.491 301 Y N 5.527 125.944 120.300 0.195 0.000 2.509 301 Y HA 0.697 5.247 4.550 -0.000 0.000 0.341 301 Y C 0.242 176.334 175.900 0.319 0.000 1.038 301 Y CA -0.797 57.468 58.100 0.275 0.000 1.089 301 Y CB 1.970 40.663 38.460 0.388 0.000 1.241 301 Y HN 0.596 nan 8.280 nan 0.000 0.468 302 A N 1.891 125.009 122.820 0.495 0.000 2.337 302 A HA 0.646 4.966 4.320 0.000 0.000 0.329 302 A C -2.192 175.716 177.584 0.540 0.000 1.146 302 A CA -0.629 51.730 52.037 0.536 0.000 0.800 302 A CB 0.635 19.908 19.000 0.454 0.000 1.220 302 A HN 0.681 nan 8.150 nan 0.000 0.472 303 Y N 2.539 123.063 120.300 0.373 0.000 2.331 303 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 303 Y C -0.402 175.652 175.900 0.257 0.000 0.960 303 Y CA -0.660 57.612 58.100 0.287 0.000 1.130 303 Y CB 1.641 40.286 38.460 0.307 0.000 1.164 303 Y HN 0.941 nan 8.280 nan 0.000 0.458 304 V N 3.010 122.809 119.914 -0.191 0.000 3.181 304 V HA 0.583 4.703 4.120 0.000 0.000 0.308 304 V C -1.183 174.794 176.094 -0.195 0.000 1.214 304 V CA -1.190 61.043 62.300 -0.112 0.000 1.053 304 V CB 2.001 33.669 31.823 -0.258 0.000 1.069 304 V HN 0.824 nan 8.190 nan 0.000 0.441 305 N N 1.126 119.771 118.700 -0.091 0.000 2.422 305 N HA 0.157 4.897 4.740 0.000 0.000 0.264 305 N C 0.302 175.723 175.510 -0.148 0.000 1.063 305 N CA -0.009 52.977 53.050 -0.106 0.000 0.959 305 N CB 0.487 38.923 38.487 -0.086 0.000 1.087 305 N HN 0.960 nan 8.380 nan 0.000 0.483 306 H N 3.137 122.106 119.070 -0.168 0.000 2.682 306 H HA 0.012 4.568 4.556 0.000 0.000 0.293 306 H C -0.364 174.913 175.328 -0.085 0.000 1.080 306 H CA 0.176 56.142 56.048 -0.138 0.000 1.189 306 H CB -0.229 29.431 29.762 -0.170 0.000 1.311 306 H HN 0.531 nan 8.280 nan 0.000 0.599 307 N N 1.290 119.989 118.700 -0.001 0.000 2.462 307 N HA 0.004 4.744 4.740 0.000 0.000 0.242 307 N C 1.060 176.535 175.510 -0.059 0.000 1.010 307 N CA -0.282 52.779 53.050 0.018 0.000 0.939 307 N CB 0.577 39.067 38.487 0.004 0.000 1.127 307 N HN 0.285 nan 8.380 nan 0.000 0.509 308 L N 3.627 124.823 121.223 -0.045 0.000 2.261 308 L HA -0.127 4.213 4.340 0.000 0.000 0.216 308 L C 1.939 178.845 176.870 0.060 0.000 1.114 308 L CA 0.895 55.733 54.840 -0.004 0.000 0.777 308 L CB -0.165 41.930 42.059 0.059 0.000 0.910 308 L HN 0.589 nan 8.230 nan 0.000 0.440 309 I N -0.359 120.219 120.570 0.014 0.000 2.286 309 I HA -0.223 3.947 4.170 0.000 0.000 0.245 309 I C 2.409 178.497 176.117 -0.049 0.000 1.104 309 I CA 1.222 62.526 61.300 0.006 0.000 1.397 309 I CB -0.262 37.735 38.000 -0.005 0.000 1.072 309 I HN 0.259 nan 8.210 nan 0.000 0.417 310 E N 1.099 121.246 120.200 -0.088 0.000 2.110 310 E HA -0.193 4.157 4.350 0.000 0.000 0.193 310 E C 2.345 178.799 176.600 -0.244 0.000 0.988 310 E CA 1.264 57.577 56.400 -0.146 0.000 0.804 310 E CB -0.144 29.477 29.700 -0.132 0.000 0.745 310 E HN 0.512 nan 8.360 nan 0.000 0.458 311 A N 0.677 123.312 122.820 -0.308 0.000 1.855 311 A HA -0.122 4.198 4.320 0.000 0.000 0.215 311 A C 1.773 178.960 177.584 -0.662 0.000 1.191 311 A CA 1.215 52.904 52.037 -0.579 0.000 0.613 311 A CB -0.585 17.939 19.000 -0.793 0.000 0.829 311 A HN 0.198 nan 8.150 nan 0.000 0.442 312 F N -1.051 118.827 119.950 -0.120 0.000 2.714 312 F HA 0.160 4.687 4.527 -0.000 0.000 0.294 312 F C 2.332 178.083 175.800 -0.082 0.000 1.120 312 F CA 0.525 58.472 58.000 -0.089 0.000 1.398 312 F CB 0.374 39.331 39.000 -0.071 0.000 1.120 312 F HN 0.120 nan 8.300 nan 0.000 0.589 313 E N -0.307 119.916 120.200 0.039 0.000 2.244 313 E HA 0.113 4.463 4.350 0.000 0.000 0.196 313 E C 1.793 178.349 176.600 -0.074 0.000 0.939 313 E CA 0.567 56.965 56.400 -0.005 0.000 0.884 313 E CB 0.107 29.802 29.700 -0.009 0.000 0.850 313 E HN 0.250 nan 8.360 nan 0.000 0.481 314 L N -0.739 120.413 121.223 -0.119 0.000 2.554 314 L HA 0.273 4.613 4.340 0.000 0.000 0.225 314 L C 1.453 178.219 176.870 -0.174 0.000 1.104 314 L CA 1.050 55.791 54.840 -0.165 0.000 0.866 314 L CB 0.229 42.191 42.059 -0.162 0.000 1.047 314 L HN 0.273 nan 8.230 nan 0.000 0.468 315 G N -1.208 107.467 108.800 -0.209 0.000 2.192 315 G HA2 -0.164 3.796 3.960 0.000 0.000 0.193 315 G HA3 -0.164 3.796 3.960 0.000 0.000 0.193 315 G C 0.674 175.302 174.900 -0.452 0.000 0.999 315 G CA -0.069 44.884 45.100 -0.246 0.000 0.659 315 G HN 0.456 nan 8.290 nan 0.000 0.503 316 A N 0.224 122.696 122.820 -0.581 0.000 3.077 316 A HA 0.822 5.142 4.320 0.000 0.000 0.255 316 A C 0.745 177.822 177.584 -0.845 0.000 1.728 316 A CA 1.272 52.702 52.037 -1.013 0.000 1.383 316 A CB -0.741 17.812 19.000 -0.745 0.000 1.097 316 A HN 2.048 nan 8.150 nan 0.000 0.634 317 A N 0.285 122.758 122.820 -0.578 0.000 2.427 317 A HA 0.808 5.128 4.320 0.000 0.000 0.298 317 A C -0.187 177.427 177.584 0.051 0.000 1.036 317 A CA 0.184 52.120 52.037 -0.169 0.000 0.701 317 A CB 1.040 19.818 19.000 -0.369 0.000 1.250 317 A HN 1.615 nan 8.150 nan 0.000 0.412 318 A N 1.658 124.646 122.820 0.281 0.000 2.387 318 A HA 0.919 5.239 4.320 0.000 0.000 0.303 318 A C -0.643 177.041 177.584 0.167 0.000 1.145 318 A CA -0.545 51.563 52.037 0.117 0.000 0.801 318 A CB 0.966 20.044 19.000 0.129 0.000 1.342 318 A HN 0.966 nan 8.150 nan 0.000 0.440 319 H N -1.354 117.737 119.070 0.034 0.000 2.690 319 H HA 0.584 5.140 4.556 -0.000 0.000 0.368 319 H C -1.882 173.403 175.328 -0.071 0.000 1.150 319 H CA -0.399 55.703 56.048 0.091 0.000 1.174 319 H CB 2.061 31.872 29.762 0.082 0.000 1.684 319 H HN 0.495 nan 8.280 nan 0.000 0.538 320 F N 1.592 121.675 119.950 0.221 0.000 2.493 320 F HA 0.328 4.856 4.527 0.000 0.000 0.329 320 F C -0.271 175.580 175.800 0.084 0.000 1.126 320 F CA -0.774 57.264 58.000 0.064 0.000 0.937 320 F CB 1.619 40.635 39.000 0.026 0.000 1.146 320 F HN 0.225 nan 8.300 nan 0.000 0.442 321 K N 3.576 124.083 120.400 0.178 0.000 2.234 321 K HA 0.632 4.952 4.320 0.000 0.000 0.277 321 K C -1.253 175.394 176.600 0.079 0.000 1.038 321 K CA -0.573 55.797 56.287 0.138 0.000 0.888 321 K CB 1.713 34.266 32.500 0.088 0.000 1.091 321 K HN 0.300 nan 8.250 nan 0.000 0.467 322 V N 2.879 122.850 119.914 0.095 0.000 2.444 322 V HA 0.246 4.366 4.120 0.000 0.000 0.294 322 V C 0.231 176.373 176.094 0.079 0.000 1.022 322 V CA -0.956 61.336 62.300 -0.012 0.000 0.850 322 V CB 1.463 33.217 31.823 -0.114 0.000 0.992 322 V HN 0.905 nan 8.190 nan 0.000 0.426 323 T N 1.308 115.889 114.554 0.045 0.000 2.918 323 T HA 0.906 5.256 4.350 0.000 0.000 0.283 323 T C 0.268 175.018 174.700 0.084 0.000 1.001 323 T CA 0.127 62.270 62.100 0.073 0.000 1.041 323 T CB 1.775 70.675 68.868 0.054 0.000 1.028 323 T HN 1.771 nan 8.240 nan 0.000 0.511 324 G N 0.695 109.555 108.800 0.099 0.000 2.361 324 G HA2 0.227 4.187 3.960 0.000 0.000 0.331 324 G HA3 0.227 4.187 3.960 0.000 0.000 0.331 324 G C -1.650 173.330 174.900 0.133 0.000 1.324 324 G CA -1.112 44.050 45.100 0.102 0.000 0.984 324 G HN 0.872 nan 8.290 nan 0.000 0.586 325 E N 0.128 120.399 120.200 0.118 0.000 2.259 325 E HA 0.259 4.609 4.350 0.000 0.000 0.281 325 E C -0.013 176.695 176.600 0.180 0.000 1.027 325 E CA -0.664 55.822 56.400 0.143 0.000 0.838 325 E CB 1.678 31.436 29.700 0.097 0.000 1.066 325 E HN 0.513 nan 8.360 nan 0.000 0.401 326 W N 4.016 125.351 121.300 0.058 0.000 2.181 326 W HA 0.053 4.713 4.660 -0.000 0.000 0.335 326 W C -0.408 176.146 176.519 0.058 0.000 1.310 326 W CA -0.091 57.292 57.345 0.063 0.000 1.226 326 W CB 0.785 30.275 29.460 0.050 0.000 1.155 326 W HN 0.450 nan 8.180 nan 0.000 0.565 327 N N 4.434 122.683 118.700 -0.750 0.000 2.501 327 N HA 0.025 4.765 4.740 0.000 0.000 0.245 327 N C 0.304 175.499 175.510 -0.526 0.000 0.974 327 N CA -0.040 52.731 53.050 -0.465 0.000 0.941 327 N CB 0.599 38.871 38.487 -0.357 0.000 1.122 327 N HN 0.391 nan 8.380 nan 0.000 0.507 328 D N 1.475 121.812 120.400 -0.105 0.000 2.312 328 D HA -0.131 4.509 4.640 0.000 0.000 0.211 328 D C 0.722 177.044 176.300 0.036 0.000 0.964 328 D CA 0.613 54.673 54.000 0.101 0.000 0.877 328 D CB 0.491 41.414 40.800 0.206 0.000 0.924 328 D HN 0.611 nan 8.370 nan 0.000 0.515 329 D N 0.750 121.135 120.400 -0.025 0.000 2.123 329 D HA -0.066 4.574 4.640 0.000 0.000 0.200 329 D C 2.283 178.566 176.300 -0.028 0.000 0.976 329 D CA 0.539 54.530 54.000 -0.015 0.000 0.831 329 D CB -0.039 40.746 40.800 -0.024 0.000 0.974 329 D HN 0.161 nan 8.370 nan 0.000 0.469 330 L N -1.003 120.168 121.223 -0.087 0.000 2.109 330 L HA 0.081 4.421 4.340 0.000 0.000 0.207 330 L C 1.277 178.125 176.870 -0.036 0.000 1.086 330 L CA 0.485 55.278 54.840 -0.079 0.000 0.760 330 L CB -0.032 41.941 42.059 -0.142 0.000 0.910 330 L HN 0.142 nan 8.230 nan 0.000 0.437 331 M N -1.413 118.166 119.600 -0.035 0.000 2.426 331 M HA 0.323 4.803 4.480 0.000 0.000 0.289 331 M C -1.536 174.974 176.300 0.350 0.000 1.168 331 M CA -0.153 55.232 55.300 0.142 0.000 0.933 331 M CB 2.393 35.115 32.600 0.203 0.000 1.750 331 M HN -0.235 nan 8.290 nan 0.000 0.494 332 T N 1.312 116.043 114.554 0.295 0.000 2.942 332 T HA 0.368 4.718 4.350 0.000 0.000 0.327 332 T C -1.621 173.175 174.700 0.160 0.000 1.360 332 T CA -0.383 61.893 62.100 0.293 0.000 1.055 332 T CB 1.834 70.836 68.868 0.224 0.000 1.261 332 T HN 0.679 nan 8.240 nan 0.000 0.485 333 S N 3.354 119.113 115.700 0.098 0.000 2.485 333 S HA 0.304 4.774 4.470 0.000 0.000 0.312 333 S C 1.527 176.149 174.600 0.036 0.000 1.102 333 S CA -0.637 57.587 58.200 0.041 0.000 1.066 333 S CB -0.242 62.950 63.200 -0.013 0.000 1.102 333 S HN 0.540 nan 8.310 nan 0.000 0.519 334 V N 4.962 124.901 119.914 0.041 0.000 2.295 334 V HA -0.005 4.115 4.120 0.000 0.000 0.246 334 V C 0.832 176.937 176.094 0.019 0.000 1.049 334 V CA 1.297 63.617 62.300 0.033 0.000 1.024 334 V CB -0.515 31.327 31.823 0.033 0.000 0.648 334 V HN 0.742 nan 8.190 nan 0.000 0.447 335 L N 0.165 121.396 121.223 0.013 0.000 2.406 335 L HA 0.763 5.103 4.340 0.000 0.000 0.270 335 L C 0.010 176.879 176.870 -0.002 0.000 0.982 335 L CA -0.460 54.383 54.840 0.005 0.000 0.843 335 L CB 0.904 42.967 42.059 0.006 0.000 1.225 335 L HN 0.075 nan 8.230 nan 0.000 0.412 336 A N 5.684 128.498 122.820 -0.010 0.000 2.448 336 A HA 0.540 4.860 4.320 0.000 0.000 0.239 336 A C -2.218 175.356 177.584 -0.016 0.000 1.080 336 A CA -0.816 51.209 52.037 -0.020 0.000 0.779 336 A CB -0.774 18.209 19.000 -0.028 0.000 1.026 336 A HN 0.673 nan 8.150 nan 0.000 0.499 337 P HA 0.112 nan 4.420 nan 0.000 0.260 337 P C -0.402 176.889 177.300 -0.015 0.000 1.172 337 P CA 0.942 64.032 63.100 -0.016 0.000 0.760 337 P CB 0.372 32.059 31.700 -0.021 0.000 0.773 338 S N 1.276 116.970 115.700 -0.011 0.000 2.565 338 S HA 0.685 5.155 4.470 0.000 0.000 0.269 338 S C 0.174 174.769 174.600 -0.008 0.000 1.153 338 S CA -0.700 57.494 58.200 -0.010 0.000 0.835 338 S CB 0.948 64.144 63.200 -0.008 0.000 1.122 338 S HN 0.513 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.796 108.800 -0.007 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925