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 1p17_1_B DATA FIRST_RESID 2 DATA SEQUENCE PREYEFAEKI LFTEEEIRTR IKEVAKRIAD DYKGKGLRPY VNPLVLISVL DATA SEQUENCE RGSFMFTADL CRALCDFNVP VRMEFICVSS YXXXXXXSGQ VRMLLDTRHS DATA SEQUENCE IEGHHVLIVE DIVDTALTLN YLYHMYFTRR PASLKTVVLL DKREGRRVPF DATA SEQUENCE SADYVVANIP NAFVIGYGLD YDDTYRELRD IVVLRPEVYA EREAARQKKQ DATA SEQUENCE RAIGSADTDR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.245 177.300 -0.092 0.000 1.155 2 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 R N 0.915 121.351 120.500 -0.107 0.000 2.349 3 R HA 0.641 5.019 4.340 0.064 0.000 0.299 3 R C -0.299 175.784 176.300 -0.362 0.000 1.027 3 R CA -0.290 55.672 56.100 -0.229 0.000 0.958 3 R CB 1.311 31.522 30.300 -0.148 0.000 1.047 3 R HN 0.019 nan 8.270 nan 0.000 0.468 4 E N 1.623 121.465 120.200 -0.597 0.000 2.314 4 E HA 0.328 4.716 4.350 0.064 0.000 0.272 4 E C -1.812 174.266 176.600 -0.870 0.000 0.884 4 E CA -0.660 55.412 56.400 -0.547 0.000 0.753 4 E CB 1.324 30.854 29.700 -0.283 0.000 1.213 4 E HN 0.369 nan 8.360 nan 0.000 0.432 5 Y N 2.009 122.113 120.300 -0.327 0.000 2.327 5 Y HA 0.194 4.778 4.550 0.057 0.000 0.325 5 Y C 1.122 176.632 175.900 -0.650 0.000 0.999 5 Y CA -0.730 56.963 58.100 -0.679 0.000 1.195 5 Y CB 1.625 39.434 38.460 -1.084 0.000 1.132 5 Y HN 0.673 nan 8.280 nan 0.000 0.455 6 E N 2.931 122.920 120.200 -0.352 0.000 2.147 6 E HA -0.254 4.134 4.350 0.064 0.000 0.199 6 E C 1.111 177.641 176.600 -0.117 0.000 1.005 6 E CA 2.235 58.539 56.400 -0.160 0.000 0.810 6 E CB -0.059 29.622 29.700 -0.031 0.000 0.736 6 E HN 0.752 nan 8.360 nan 0.000 0.460 7 F N -0.099 119.881 119.950 0.050 0.000 2.802 7 F HA 0.415 4.966 4.527 0.040 0.000 0.300 7 F C 0.504 176.265 175.800 -0.065 0.000 1.168 7 F CA -0.075 57.918 58.000 -0.012 0.000 1.433 7 F CB -0.460 38.502 39.000 -0.063 0.000 1.115 7 F HN -0.013 nan 8.300 nan 0.000 0.582 8 A N 1.246 123.995 122.820 -0.118 0.000 2.325 8 A HA 0.449 4.808 4.320 0.064 0.000 0.333 8 A C 1.230 178.813 177.584 -0.003 0.000 1.155 8 A CA -0.134 51.897 52.037 -0.010 0.000 0.814 8 A CB 0.718 19.671 19.000 -0.077 0.000 1.206 8 A HN 0.496 nan 8.150 nan 0.000 0.482 9 E N 1.255 121.469 120.200 0.023 0.000 2.250 9 E HA 0.051 4.439 4.350 0.064 0.000 0.192 9 E C 0.466 177.069 176.600 0.004 0.000 0.986 9 E CA 1.042 57.451 56.400 0.016 0.000 0.849 9 E CB -0.017 29.700 29.700 0.029 0.000 0.797 9 E HN 0.678 nan 8.360 nan 0.000 0.482 10 K N -0.600 119.804 120.400 0.006 0.000 2.412 10 K HA 0.480 4.838 4.320 0.064 0.000 0.267 10 K C -1.156 175.448 176.600 0.007 0.000 0.923 10 K CA -0.888 55.398 56.287 -0.002 0.000 0.747 10 K CB 0.876 33.368 32.500 -0.014 0.000 1.450 10 K HN -0.026 nan 8.250 nan 0.000 0.346 11 I N 1.922 122.486 120.570 -0.010 0.000 2.571 11 I HA 0.168 4.376 4.170 0.064 0.000 0.286 11 I C 0.528 176.602 176.117 -0.071 0.000 1.134 11 I CA -0.737 60.562 61.300 -0.002 0.000 1.052 11 I CB 1.964 39.986 38.000 0.037 0.000 1.237 11 I HN 0.555 nan 8.210 nan 0.000 0.435 12 L N 5.022 126.205 121.223 -0.067 0.000 2.068 12 L HA 0.196 4.575 4.340 0.064 0.000 0.204 12 L C -0.262 176.233 176.870 -0.625 0.000 1.076 12 L CA 1.486 56.167 54.840 -0.264 0.000 0.753 12 L CB 0.036 42.094 42.059 -0.002 0.000 0.910 12 L HN 0.365 nan 8.230 nan 0.000 0.439 13 F N -1.245 118.677 119.950 -0.046 0.000 2.601 13 F HA 0.334 4.899 4.527 0.063 0.000 0.309 13 F C 0.323 176.086 175.800 -0.062 0.000 1.089 13 F CA -1.153 56.807 58.000 -0.065 0.000 0.940 13 F CB 1.583 40.518 39.000 -0.108 0.000 1.273 13 F HN -0.249 nan 8.300 nan 0.000 0.450 14 T N -2.767 111.857 114.554 0.117 0.000 2.944 14 T HA 0.301 4.689 4.350 0.064 0.000 0.284 14 T C 0.923 175.634 174.700 0.018 0.000 1.010 14 T CA -0.515 61.624 62.100 0.064 0.000 1.025 14 T CB 1.805 70.700 68.868 0.045 0.000 1.079 14 T HN 0.841 nan 8.240 nan 0.000 0.516 15 E N 0.434 120.642 120.200 0.013 0.000 2.086 15 E HA -0.319 4.069 4.350 0.064 0.000 0.200 15 E C 1.824 178.407 176.600 -0.028 0.000 1.012 15 E CA 2.013 58.400 56.400 -0.022 0.000 0.812 15 E CB -0.114 29.613 29.700 0.045 0.000 0.743 15 E HN 0.870 nan 8.360 nan 0.000 0.453 16 E N 0.086 120.290 120.200 0.007 0.000 2.106 16 E HA -0.233 4.156 4.350 0.064 0.000 0.192 16 E C 1.948 178.555 176.600 0.013 0.000 0.984 16 E CA 1.221 57.628 56.400 0.013 0.000 0.806 16 E CB -0.011 29.702 29.700 0.020 0.000 0.750 16 E HN 0.390 nan 8.360 nan 0.000 0.458 17 E N 0.400 120.616 120.200 0.027 0.000 2.077 17 E HA -0.182 4.206 4.350 0.064 0.000 0.193 17 E C 2.241 178.856 176.600 0.026 0.000 0.989 17 E CA 1.266 57.703 56.400 0.062 0.000 0.800 17 E CB -0.086 29.694 29.700 0.133 0.000 0.746 17 E HN 0.395 nan 8.360 nan 0.000 0.452 18 I N 0.713 121.246 120.570 -0.062 0.000 2.179 18 I HA -0.283 3.925 4.170 0.064 0.000 0.242 18 I C 2.764 178.818 176.117 -0.105 0.000 1.088 18 I CA 1.016 62.191 61.300 -0.209 0.000 1.357 18 I CB -0.338 37.346 38.000 -0.527 0.000 1.051 18 I HN 0.047 nan 8.210 nan 0.000 0.409 19 R N 0.681 121.149 120.500 -0.053 0.000 2.103 19 R HA -0.191 4.187 4.340 0.064 0.000 0.242 19 R C 2.222 178.546 176.300 0.040 0.000 1.142 19 R CA 2.276 58.387 56.100 0.018 0.000 0.960 19 R CB -0.337 29.979 30.300 0.026 0.000 0.858 19 R HN 0.333 nan 8.270 nan 0.000 0.439 20 T N 0.341 114.914 114.554 0.031 0.000 2.701 20 T HA -0.085 4.303 4.350 0.064 0.000 0.263 20 T C 1.827 176.558 174.700 0.053 0.000 1.040 20 T CA 1.454 63.582 62.100 0.047 0.000 1.147 20 T CB -0.170 68.724 68.868 0.043 0.000 0.865 20 T HN 0.379 nan 8.240 nan 0.000 0.426 21 R N 0.438 120.957 120.500 0.032 0.000 2.096 21 R HA 0.053 4.431 4.340 0.064 0.000 0.235 21 R C 2.457 178.789 176.300 0.053 0.000 1.127 21 R CA 1.138 57.254 56.100 0.026 0.000 0.968 21 R CB -0.501 29.784 30.300 -0.026 0.000 0.861 21 R HN 0.398 nan 8.270 nan 0.000 0.440 22 I N 1.090 121.706 120.570 0.075 0.000 2.179 22 I HA -0.274 3.935 4.170 0.064 0.000 0.242 22 I C 3.001 179.199 176.117 0.136 0.000 1.088 22 I CA 1.800 63.189 61.300 0.149 0.000 1.357 22 I CB -0.611 37.515 38.000 0.211 0.000 1.051 22 I HN 0.258 nan 8.210 nan 0.000 0.409 23 K N 0.726 121.207 120.400 0.136 0.000 2.152 23 K HA -0.253 4.106 4.320 0.064 0.000 0.206 23 K C 1.878 178.586 176.600 0.181 0.000 1.048 23 K CA 2.022 58.432 56.287 0.204 0.000 0.933 23 K CB -1.000 31.605 32.500 0.174 0.000 0.721 23 K HN 0.562 nan 8.250 nan 0.000 0.447 24 E N -0.199 120.060 120.200 0.098 0.000 2.015 24 E HA -0.118 4.271 4.350 0.064 0.000 0.191 24 E C 2.080 178.679 176.600 -0.001 0.000 0.991 24 E CA 1.269 57.693 56.400 0.040 0.000 0.802 24 E CB -0.111 29.616 29.700 0.045 0.000 0.759 24 E HN 0.265 nan 8.360 nan 0.000 0.447 25 V N 0.790 120.730 119.914 0.043 0.000 2.490 25 V HA -0.218 3.941 4.120 0.064 0.000 0.250 25 V C 2.125 178.198 176.094 -0.036 0.000 1.061 25 V CA 2.061 64.396 62.300 0.059 0.000 1.064 25 V CB -0.450 31.449 31.823 0.127 0.000 0.670 25 V HN 0.449 nan 8.190 nan 0.000 0.461 26 A N 0.735 123.539 122.820 -0.027 0.000 1.841 26 A HA -0.326 4.032 4.320 0.064 0.000 0.216 26 A C 2.238 179.648 177.584 -0.290 0.000 1.199 26 A CA 2.673 54.672 52.037 -0.064 0.000 0.621 26 A CB -0.931 18.160 19.000 0.152 0.000 0.835 26 A HN 0.697 nan 8.150 nan 0.000 0.445 27 K N -0.265 119.751 120.400 -0.640 0.000 2.059 27 K HA -0.226 4.133 4.320 0.064 0.000 0.212 27 K C 2.173 178.497 176.600 -0.460 0.000 1.050 27 K CA 2.167 57.778 56.287 -1.126 0.000 0.927 27 K CB -0.298 31.585 32.500 -1.029 0.000 0.714 27 K HN 0.390 nan 8.250 nan 0.000 0.447 28 R N 0.054 120.420 120.500 -0.224 0.000 2.152 28 R HA -0.004 4.374 4.340 0.064 0.000 0.232 28 R C 2.119 178.433 176.300 0.024 0.000 1.117 28 R CA 1.525 57.599 56.100 -0.043 0.000 0.981 28 R CB -0.142 30.204 30.300 0.077 0.000 0.870 28 R HN 0.352 nan 8.270 nan 0.000 0.451 29 I N -0.276 120.224 120.570 -0.116 0.000 2.333 29 I HA -0.128 4.080 4.170 0.064 0.000 0.246 29 I C 2.369 178.492 176.117 0.011 0.000 1.106 29 I CA 0.878 62.072 61.300 -0.177 0.000 1.411 29 I CB -0.278 37.464 38.000 -0.430 0.000 1.082 29 I HN 0.207 nan 8.210 nan 0.000 0.420 30 A N 0.231 123.004 122.820 -0.078 0.000 1.972 30 A HA -0.227 4.131 4.320 0.064 0.000 0.219 30 A C 2.005 179.605 177.584 0.028 0.000 1.169 30 A CA 1.738 53.765 52.037 -0.016 0.000 0.635 30 A CB -0.492 18.482 19.000 -0.043 0.000 0.810 30 A HN 0.336 nan 8.150 nan 0.000 0.446 31 D N -0.035 120.354 120.400 -0.019 0.000 2.144 31 D HA -0.107 4.571 4.640 0.064 0.000 0.200 31 D C 1.006 177.317 176.300 0.018 0.000 0.978 31 D CA 1.111 55.108 54.000 -0.005 0.000 0.833 31 D CB -0.199 40.581 40.800 -0.033 0.000 0.961 31 D HN 0.417 nan 8.370 nan 0.000 0.470 32 D N -0.508 119.921 120.400 0.049 0.000 2.224 32 D HA -0.109 4.570 4.640 0.064 0.000 0.205 32 D C 1.347 177.550 176.300 -0.162 0.000 0.965 32 D CA 0.623 54.604 54.000 -0.032 0.000 0.852 32 D CB 0.003 40.816 40.800 0.023 0.000 0.947 32 D HN 0.364 nan 8.370 nan 0.000 0.494 33 Y N 0.697 120.968 120.300 -0.049 0.000 2.462 33 Y HA 0.082 4.671 4.550 0.064 0.000 0.261 33 Y C 2.093 177.955 175.900 -0.063 0.000 1.146 33 Y CA -0.127 57.921 58.100 -0.087 0.000 1.283 33 Y CB 0.342 38.737 38.460 -0.108 0.000 1.090 33 Y HN -0.284 nan 8.280 nan 0.000 0.526 34 K N 0.199 120.644 120.400 0.074 0.000 2.077 34 K HA -0.170 4.188 4.320 0.064 0.000 0.213 34 K C 1.831 178.449 176.600 0.030 0.000 1.051 34 K CA 1.560 57.875 56.287 0.046 0.000 0.929 34 K CB -0.872 31.643 32.500 0.025 0.000 0.715 34 K HN 0.417 nan 8.250 nan 0.000 0.451 35 G N 0.246 109.048 108.800 0.003 0.000 3.371 35 G HA2 -0.026 3.972 3.960 0.064 0.000 0.248 35 G HA3 -0.026 3.972 3.960 0.064 0.000 0.248 35 G C 1.104 176.005 174.900 0.002 0.000 1.161 35 G CA -0.204 44.897 45.100 0.001 0.000 0.796 35 G HN 0.087 nan 8.290 nan 0.000 0.539 36 K N 0.289 120.694 120.400 0.007 0.000 2.361 36 K HA 0.163 4.521 4.320 0.064 0.000 0.194 36 K C 1.393 178.058 176.600 0.109 0.000 1.032 36 K CA 0.465 56.765 56.287 0.021 0.000 1.048 36 K CB 0.720 33.147 32.500 -0.121 0.000 0.842 36 K HN 0.337 nan 8.250 nan 0.000 0.526 37 G N 2.497 111.350 108.800 0.089 0.000 2.291 37 G HA2 -0.232 3.767 3.960 0.064 0.000 0.271 37 G HA3 -0.232 3.767 3.960 0.064 0.000 0.271 37 G C -0.061 174.909 174.900 0.116 0.000 1.099 37 G CA -0.147 45.010 45.100 0.095 0.000 0.919 37 G HN 0.159 nan 8.290 nan 0.000 0.496 38 L N -0.759 120.528 121.223 0.107 0.000 2.483 38 L HA 0.555 4.934 4.340 0.064 0.000 0.276 38 L C 1.178 178.085 176.870 0.061 0.000 1.213 38 L CA 0.208 55.105 54.840 0.095 0.000 0.843 38 L CB 0.648 42.735 42.059 0.048 0.000 1.107 38 L HN 0.388 nan 8.230 nan 0.000 0.487 39 R N 2.446 122.975 120.500 0.049 0.000 2.561 39 R HA 0.322 4.701 4.340 0.064 0.000 0.266 39 R C -2.682 173.617 176.300 -0.001 0.000 1.091 39 R CA -1.513 54.608 56.100 0.036 0.000 0.927 39 R CB 2.541 32.884 30.300 0.071 0.000 1.240 39 R HN 0.338 nan 8.270 nan 0.000 0.449 40 P HA 0.000 nan 4.420 nan 0.000 0.271 40 P C -0.537 176.709 177.300 -0.091 0.000 1.216 40 P CA 0.540 63.502 63.100 -0.229 0.000 0.776 40 P CB 0.574 32.043 31.700 -0.386 0.000 0.881 41 Y N -0.500 119.776 120.300 -0.040 0.000 2.738 41 Y HA -0.372 4.217 4.550 0.064 0.000 0.480 41 Y C 1.833 177.721 175.900 -0.019 0.000 1.246 41 Y CA 1.668 59.745 58.100 -0.038 0.000 2.651 41 Y CB -2.149 36.297 38.460 -0.023 0.000 0.998 41 Y HN 0.250 nan 8.280 nan 0.000 0.546 42 V N -2.768 117.254 119.914 0.180 0.000 2.788 42 V HA 0.230 4.388 4.120 0.064 0.000 0.241 42 V C 0.675 176.863 176.094 0.157 0.000 1.083 42 V CA 1.760 64.146 62.300 0.144 0.000 1.103 42 V CB 0.378 32.270 31.823 0.114 0.000 0.800 42 V HN 0.473 nan 8.190 nan 0.000 0.476 43 N N 1.889 120.659 118.700 0.117 0.000 2.679 43 N HA 0.398 5.177 4.740 0.064 0.000 0.302 43 N C -2.880 172.680 175.510 0.084 0.000 1.941 43 N CA -1.373 51.763 53.050 0.143 0.000 0.875 43 N CB 1.454 40.027 38.487 0.143 0.000 1.278 43 N HN 0.431 nan 8.380 nan 0.000 0.490 44 P HA 0.116 nan 4.420 nan 0.000 0.278 44 P C -0.777 176.477 177.300 -0.077 0.000 1.258 44 P CA -0.646 62.404 63.100 -0.083 0.000 0.811 44 P CB 1.522 33.123 31.700 -0.165 0.000 1.063 45 L N 2.758 123.909 121.223 -0.119 0.000 2.334 45 L HA 0.167 4.546 4.340 0.064 0.000 0.286 45 L C -0.579 176.184 176.870 -0.178 0.000 1.108 45 L CA -0.392 54.350 54.840 -0.162 0.000 0.875 45 L CB -0.514 41.331 42.059 -0.357 0.000 1.246 45 L HN 0.002 nan 8.230 nan 0.000 0.439 46 V N 6.672 126.499 119.914 -0.146 0.000 2.529 46 V HA 0.079 4.237 4.120 0.064 0.000 0.292 46 V C 0.559 176.550 176.094 -0.172 0.000 1.028 46 V CA -0.074 62.124 62.300 -0.171 0.000 1.074 46 V CB 0.464 32.194 31.823 -0.156 0.000 0.958 46 V HN 0.562 nan 8.190 nan 0.000 0.481 47 L N 6.522 127.618 121.223 -0.213 0.000 2.276 47 L HA 0.505 4.883 4.340 0.064 0.000 0.286 47 L C -0.126 176.570 176.870 -0.291 0.000 1.024 47 L CA -0.314 54.383 54.840 -0.237 0.000 0.826 47 L CB 1.262 43.162 42.059 -0.265 0.000 1.211 47 L HN 0.518 nan 8.230 nan 0.000 0.422 48 I N 2.605 123.018 120.570 -0.261 0.000 2.278 48 I HA 0.019 4.227 4.170 0.064 0.000 0.296 48 I C 0.810 176.767 176.117 -0.266 0.000 1.121 48 I CA 0.248 61.368 61.300 -0.301 0.000 1.267 48 I CB 0.947 38.719 38.000 -0.380 0.000 1.447 48 I HN 0.540 nan 8.210 nan 0.000 0.509 49 S N 6.049 121.518 115.700 -0.386 0.000 2.414 49 S HA 0.191 4.699 4.470 0.064 0.000 0.290 49 S C 0.055 174.589 174.600 -0.111 0.000 1.160 49 S CA -0.637 57.375 58.200 -0.313 0.000 1.069 49 S CB 0.167 62.977 63.200 -0.650 0.000 1.012 49 S HN 0.344 nan 8.310 nan 0.000 0.510 50 V N 8.360 128.267 119.914 -0.012 0.000 2.364 50 V HA 0.146 4.304 4.120 0.064 0.000 0.252 50 V C 0.652 176.808 176.094 0.104 0.000 1.075 50 V CA -0.213 62.119 62.300 0.054 0.000 1.033 50 V CB -0.496 31.367 31.823 0.067 0.000 1.116 50 V HN 0.763 nan 8.190 nan 0.000 0.488 51 L N 6.036 127.340 121.223 0.135 0.000 2.483 51 L HA 0.233 4.611 4.340 0.064 0.000 0.275 51 L C 1.659 178.583 176.870 0.091 0.000 1.220 51 L CA 0.128 55.053 54.840 0.142 0.000 0.833 51 L CB 0.368 42.507 42.059 0.133 0.000 1.102 51 L HN 0.670 nan 8.230 nan 0.000 0.490 52 R N 1.618 122.165 120.500 0.078 0.000 2.373 52 R HA 0.130 4.508 4.340 0.064 0.000 0.221 52 R C 1.638 178.058 176.300 0.199 0.000 0.893 52 R CA 0.604 56.765 56.100 0.101 0.000 1.049 52 R CB -0.181 30.119 30.300 0.000 0.000 1.119 52 R HN 0.836 nan 8.270 nan 0.000 0.535 53 G N 2.209 111.096 108.800 0.146 0.000 2.469 53 G HA2 -0.326 3.672 3.960 0.064 0.000 0.220 53 G HA3 -0.326 3.672 3.960 0.064 0.000 0.220 53 G C 1.454 176.448 174.900 0.156 0.000 1.136 53 G CA 1.264 46.452 45.100 0.145 0.000 0.759 53 G HN 0.458 nan 8.290 nan 0.000 0.562 54 S N 0.631 116.432 115.700 0.169 0.000 2.671 54 S HA 0.157 4.665 4.470 0.064 0.000 0.220 54 S C 1.810 176.486 174.600 0.127 0.000 0.951 54 S CA 0.429 58.721 58.200 0.154 0.000 0.932 54 S CB -0.600 62.712 63.200 0.186 0.000 0.777 54 S HN 0.569 nan 8.310 nan 0.000 0.508 55 F N 1.226 121.195 119.950 0.031 0.000 2.095 55 F HA -0.032 4.531 4.527 0.062 0.000 0.298 55 F C 2.177 177.956 175.800 -0.036 0.000 1.104 55 F CA 1.362 59.384 58.000 0.036 0.000 1.232 55 F CB -0.501 38.513 39.000 0.023 0.000 0.987 55 F HN 0.287 nan 8.300 nan 0.000 0.475 56 M N -0.400 118.529 119.600 -1.119 0.000 2.099 56 M HA -0.090 4.428 4.480 0.064 0.000 0.262 56 M C 2.174 178.126 176.300 -0.580 0.000 1.067 56 M CA 1.725 56.428 55.300 -0.996 0.000 1.124 56 M CB -0.463 31.352 32.600 -1.309 0.000 1.353 56 M HN 0.332 nan 8.290 nan 0.000 0.410 57 F N 0.600 120.154 119.950 -0.661 0.000 2.269 57 F HA -0.156 4.409 4.527 0.064 0.000 0.301 57 F C 1.867 177.595 175.800 -0.121 0.000 1.082 57 F CA 1.874 59.698 58.000 -0.293 0.000 1.360 57 F CB -0.846 38.077 39.000 -0.128 0.000 1.041 57 F HN 0.118 nan 8.300 nan 0.000 0.512 58 T N 0.551 114.910 114.554 -0.324 0.000 2.851 58 T HA -0.003 4.385 4.350 0.064 0.000 0.262 58 T C 2.320 176.889 174.700 -0.217 0.000 1.043 58 T CA 1.151 63.043 62.100 -0.346 0.000 1.140 58 T CB -0.814 67.967 68.868 -0.145 0.000 0.872 58 T HN 0.318 nan 8.240 nan 0.000 0.446 59 A N 2.662 125.412 122.820 -0.116 0.000 1.859 59 A HA -0.229 4.130 4.320 0.064 0.000 0.217 59 A C 2.108 179.647 177.584 -0.074 0.000 1.198 59 A CA 2.081 54.086 52.037 -0.054 0.000 0.629 59 A CB -0.872 18.104 19.000 -0.039 0.000 0.830 59 A HN 0.392 nan 8.150 nan 0.000 0.446 60 D N -0.530 119.829 120.400 -0.068 0.000 2.117 60 D HA -0.113 4.565 4.640 0.064 0.000 0.198 60 D C 1.875 178.137 176.300 -0.064 0.000 0.982 60 D CA 1.307 55.301 54.000 -0.009 0.000 0.828 60 D CB -0.588 40.285 40.800 0.122 0.000 0.967 60 D HN 0.333 nan 8.370 nan 0.000 0.464 61 L N 1.495 122.593 121.223 -0.210 0.000 2.013 61 L HA -0.205 4.173 4.340 0.064 0.000 0.212 61 L C 2.602 179.358 176.870 -0.190 0.000 1.073 61 L CA 1.818 56.484 54.840 -0.291 0.000 0.753 61 L CB -0.698 40.920 42.059 -0.734 0.000 0.890 61 L HN 0.298 nan 8.230 nan 0.000 0.432 62 C N -1.296 117.891 119.300 -0.187 0.000 2.466 62 C HA -0.037 4.462 4.460 0.064 0.000 0.278 62 C C 2.641 177.579 174.990 -0.087 0.000 1.288 62 C CA 0.592 59.527 59.018 -0.138 0.000 1.722 62 C CB -1.378 26.285 27.740 -0.128 0.000 2.017 62 C HN 0.527 nan 8.230 nan 0.000 0.488 63 R N 1.489 121.947 120.500 -0.069 0.000 2.083 63 R HA -0.077 4.302 4.340 0.064 0.000 0.237 63 R C 2.656 178.926 176.300 -0.050 0.000 1.137 63 R CA 1.855 57.923 56.100 -0.052 0.000 0.951 63 R CB -0.591 29.688 30.300 -0.036 0.000 0.851 63 R HN 0.676 nan 8.270 nan 0.000 0.434 64 A N 0.944 123.749 122.820 -0.024 0.000 1.902 64 A HA -0.146 4.212 4.320 0.064 0.000 0.217 64 A C 2.142 179.768 177.584 0.070 0.000 1.181 64 A CA 1.211 53.260 52.037 0.020 0.000 0.623 64 A CB -0.541 18.512 19.000 0.088 0.000 0.818 64 A HN 0.221 nan 8.150 nan 0.000 0.443 65 L N -0.904 120.345 121.223 0.043 0.000 2.191 65 L HA -0.261 4.117 4.340 0.064 0.000 0.212 65 L C 3.075 179.963 176.870 0.030 0.000 1.103 65 L CA 1.146 56.026 54.840 0.066 0.000 0.769 65 L CB -0.789 41.241 42.059 -0.049 0.000 0.908 65 L HN 0.715 nan 8.230 nan 0.000 0.438 66 C N -0.245 119.031 119.300 -0.040 0.000 2.446 66 C HA -0.182 4.317 4.460 0.064 0.000 0.277 66 C C 2.296 177.222 174.990 -0.108 0.000 1.275 66 C CA 1.163 60.141 59.018 -0.067 0.000 1.727 66 C CB -0.727 26.968 27.740 -0.075 0.000 2.010 66 C HN 0.429 nan 8.230 nan 0.000 0.486 67 D N 0.196 120.477 120.400 -0.198 0.000 2.228 67 D HA -0.095 4.583 4.640 0.064 0.000 0.203 67 D C 1.069 177.036 176.300 -0.554 0.000 0.988 67 D CA 1.354 55.111 54.000 -0.405 0.000 0.864 67 D CB -0.419 40.023 40.800 -0.597 0.000 0.928 67 D HN 0.710 nan 8.370 nan 0.000 0.469 68 F N 0.261 120.191 119.950 -0.034 0.000 2.684 68 F HA 0.185 4.750 4.527 0.064 0.000 0.298 68 F C 0.292 176.073 175.800 -0.032 0.000 1.120 68 F CA -0.595 57.388 58.000 -0.028 0.000 1.332 68 F CB -0.095 38.888 39.000 -0.028 0.000 0.986 68 F HN -0.256 nan 8.300 nan 0.000 0.524 69 N N 1.188 119.917 118.700 0.048 0.000 2.667 69 N HA -0.163 4.615 4.740 0.064 0.000 0.263 69 N C -1.115 174.408 175.510 0.022 0.000 1.038 69 N CA 0.381 53.442 53.050 0.018 0.000 0.749 69 N CB -1.229 37.270 38.487 0.020 0.000 0.892 69 N HN 0.057 nan 8.380 nan 0.000 0.546 70 V N 1.635 121.550 119.914 0.001 0.000 2.350 70 V HA 0.345 4.504 4.120 0.064 0.000 0.285 70 V C -1.667 174.381 176.094 -0.077 0.000 1.014 70 V CA -1.339 60.940 62.300 -0.036 0.000 0.831 70 V CB 1.985 33.772 31.823 -0.059 0.000 1.000 70 V HN 0.114 nan 8.190 nan 0.000 0.433 71 P HA 0.279 nan 4.420 nan 0.000 0.271 71 P C -0.595 176.622 177.300 -0.138 0.000 1.226 71 P CA 0.206 63.238 63.100 -0.113 0.000 0.765 71 P CB 1.582 33.218 31.700 -0.106 0.000 0.835 72 V N 1.252 121.075 119.914 -0.152 0.000 3.102 72 V HA 0.714 4.873 4.120 0.064 0.000 0.312 72 V C -0.445 175.549 176.094 -0.166 0.000 1.135 72 V CA -1.316 60.883 62.300 -0.168 0.000 1.022 72 V CB 2.510 34.230 31.823 -0.172 0.000 1.056 72 V HN 0.452 nan 8.190 nan 0.000 0.436 73 R N 2.117 122.513 120.500 -0.174 0.000 2.513 73 R HA 0.651 5.029 4.340 0.064 0.000 0.301 73 R C -1.060 175.150 176.300 -0.150 0.000 0.968 73 R CA -0.839 55.167 56.100 -0.157 0.000 0.872 73 R CB 1.802 31.987 30.300 -0.192 0.000 1.177 73 R HN 0.797 nan 8.270 nan 0.000 0.444 74 M N 3.148 122.690 119.600 -0.097 0.000 2.120 74 M HA 0.303 4.822 4.480 0.064 0.000 0.354 74 M C -0.396 175.833 176.300 -0.118 0.000 1.287 74 M CA 0.044 55.262 55.300 -0.137 0.000 1.103 74 M CB 1.084 33.708 32.600 0.040 0.000 1.623 74 M HN 0.391 nan 8.290 nan 0.000 0.471 75 E N 2.856 122.854 120.200 -0.336 0.000 2.212 75 E HA 0.597 4.985 4.350 0.064 0.000 0.268 75 E C -1.510 174.783 176.600 -0.511 0.000 0.902 75 E CA -0.372 55.902 56.400 -0.210 0.000 0.779 75 E CB 2.324 31.930 29.700 -0.156 0.000 1.172 75 E HN 0.393 nan 8.360 nan 0.000 0.409 76 F N 2.632 122.573 119.950 -0.015 0.000 2.499 76 F HA 0.430 4.995 4.527 0.064 0.000 0.333 76 F C 0.418 176.222 175.800 0.008 0.000 1.138 76 F CA -0.852 57.144 58.000 -0.007 0.000 0.945 76 F CB 0.957 39.954 39.000 -0.004 0.000 1.181 76 F HN 0.282 nan 8.300 nan 0.000 0.435 77 I N -0.081 120.563 120.570 0.124 0.000 2.910 77 I HA 0.838 5.046 4.170 0.064 0.000 0.310 77 I C -1.128 175.063 176.117 0.123 0.000 1.043 77 I CA -0.760 60.615 61.300 0.125 0.000 1.053 77 I CB 2.167 40.245 38.000 0.130 0.000 1.242 77 I HN 0.593 nan 8.210 nan 0.000 0.452 78 C N 3.974 123.337 119.300 0.105 0.000 2.481 78 C HA 0.845 5.343 4.460 0.064 0.000 0.324 78 C C -0.346 174.682 174.990 0.062 0.000 1.170 78 C CA -0.082 58.982 59.018 0.076 0.000 1.361 78 C CB 0.870 28.641 27.740 0.051 0.000 1.977 78 C HN 0.697 nan 8.230 nan 0.000 0.459 79 V N 4.055 123.997 119.914 0.047 0.000 3.074 79 V HA 0.951 5.109 4.120 0.064 0.000 0.314 79 V C -0.066 176.007 176.094 -0.035 0.000 1.117 79 V CA -0.286 62.025 62.300 0.018 0.000 1.014 79 V CB 2.200 34.059 31.823 0.059 0.000 1.057 79 V HN 0.973 nan 8.190 nan 0.000 0.438 80 S N 0.431 116.065 115.700 -0.111 0.000 2.615 80 S HA 0.639 5.148 4.470 0.064 0.000 0.269 80 S C -0.929 173.515 174.600 -0.259 0.000 1.161 80 S CA -0.265 57.849 58.200 -0.143 0.000 0.817 80 S CB 2.027 65.151 63.200 -0.126 0.000 1.131 80 S HN 0.907 nan 8.310 nan 0.000 0.467 81 S N 0.247 115.826 115.700 -0.200 0.000 2.687 81 S HA 0.731 5.240 4.470 0.064 0.000 0.283 81 S C -1.153 173.323 174.600 -0.207 0.000 1.170 81 S CA -0.456 57.616 58.200 -0.212 0.000 1.008 81 S CB 0.372 63.528 63.200 -0.073 0.000 1.026 81 S HN 0.576 nan 8.310 nan 0.000 0.541 90 G N 1.425 110.209 108.800 -0.026 0.000 2.907 90 G HA2 -0.048 3.950 3.960 0.064 0.000 0.686 90 G HA3 -0.048 3.950 3.960 0.064 0.000 0.686 90 G C -0.947 173.887 174.900 -0.110 0.000 1.115 90 G CA -0.415 44.652 45.100 -0.056 0.000 0.760 90 G HN 0.722 nan 8.290 nan 0.000 0.620 91 Q N 0.715 120.459 119.800 -0.093 0.000 2.337 91 Q HA 0.303 4.681 4.340 0.064 0.000 0.255 91 Q C 1.097 176.983 176.000 -0.190 0.000 1.205 91 Q CA 0.102 55.825 55.803 -0.134 0.000 0.902 91 Q CB 0.730 29.432 28.738 -0.061 0.000 1.433 91 Q HN 0.557 nan 8.270 nan 0.000 0.471 92 V N 1.886 121.582 119.914 -0.364 0.000 3.502 92 V HA 0.074 4.233 4.120 0.064 0.000 0.288 92 V C 0.638 176.477 176.094 -0.425 0.000 1.461 92 V CA -0.076 61.916 62.300 -0.513 0.000 1.029 92 V CB 0.372 31.760 31.823 -0.725 0.000 0.843 92 V HN 0.525 nan 8.190 nan 0.000 0.438 93 R N 1.861 121.998 120.500 -0.605 0.000 2.288 93 R HA 0.327 4.705 4.340 0.064 0.000 0.330 93 R C -0.077 176.134 176.300 -0.149 0.000 1.069 93 R CA -0.252 55.557 56.100 -0.485 0.000 0.941 93 R CB 0.432 30.271 30.300 -0.767 0.000 0.998 93 R HN 0.344 nan 8.270 nan 0.000 0.452 94 M N 5.926 125.524 119.600 -0.004 0.000 2.146 94 M HA 0.132 4.650 4.480 0.064 0.000 0.352 94 M C -0.373 175.951 176.300 0.039 0.000 1.343 94 M CA 0.237 55.568 55.300 0.052 0.000 1.115 94 M CB 0.783 33.444 32.600 0.101 0.000 1.657 94 M HN 0.747 nan 8.290 nan 0.000 0.471 95 L N 5.080 126.322 121.223 0.032 0.000 2.515 95 L HA 0.355 4.733 4.340 0.064 0.000 0.223 95 L C -0.550 176.342 176.870 0.036 0.000 1.079 95 L CA -0.090 54.766 54.840 0.026 0.000 0.857 95 L CB 0.495 42.559 42.059 0.008 0.000 1.050 95 L HN 0.638 nan 8.230 nan 0.000 0.476 96 L N -0.689 120.567 121.223 0.055 0.000 2.543 96 L HA 0.500 4.879 4.340 0.064 0.000 0.265 96 L C -1.433 175.494 176.870 0.094 0.000 0.945 96 L CA -0.288 54.590 54.840 0.063 0.000 0.869 96 L CB 1.726 43.821 42.059 0.061 0.000 1.294 96 L HN -0.225 nan 8.230 nan 0.000 0.405 97 D N 1.202 121.657 120.400 0.092 0.000 2.487 97 D HA 0.487 5.166 4.640 0.064 0.000 0.262 97 D C -0.475 175.898 176.300 0.121 0.000 1.130 97 D CA 0.173 54.251 54.000 0.131 0.000 1.038 97 D CB 1.981 42.843 40.800 0.104 0.000 1.142 97 D HN 0.712 nan 8.370 nan 0.000 0.575 98 T N -0.346 114.300 114.554 0.154 0.000 2.903 98 T HA 0.086 4.474 4.350 0.064 0.000 0.314 98 T C 1.125 175.860 174.700 0.059 0.000 1.078 98 T CA -0.320 61.842 62.100 0.105 0.000 1.114 98 T CB 1.104 70.038 68.868 0.111 0.000 0.987 98 T HN 0.203 nan 8.240 nan 0.000 0.548 99 R N 0.772 121.295 120.500 0.039 0.000 2.090 99 R HA 0.125 4.504 4.340 0.064 0.000 0.228 99 R C 0.259 176.373 176.300 -0.311 0.000 1.110 99 R CA 1.268 57.308 56.100 -0.099 0.000 0.973 99 R CB -0.833 29.446 30.300 -0.036 0.000 0.869 99 R HN 0.911 nan 8.270 nan 0.000 0.440 100 H N -2.582 116.517 119.070 0.049 0.000 2.869 100 H HA 0.386 4.981 4.556 0.064 0.000 0.342 100 H C -0.634 174.738 175.328 0.072 0.000 1.250 100 H CA -0.525 55.556 56.048 0.054 0.000 1.217 100 H CB 1.205 30.994 29.762 0.046 0.000 1.917 100 H HN -0.068 nan 8.280 nan 0.000 0.586 101 S N 0.078 115.915 115.700 0.228 0.000 2.579 101 S HA 0.099 4.607 4.470 0.064 0.000 0.275 101 S C 1.113 175.844 174.600 0.218 0.000 1.345 101 S CA -0.195 58.107 58.200 0.170 0.000 1.031 101 S CB -0.001 63.273 63.200 0.123 0.000 0.892 101 S HN 0.612 nan 8.310 nan 0.000 0.529 102 I N 0.206 120.883 120.570 0.178 0.000 4.139 102 I HA 0.452 4.660 4.170 0.064 0.000 0.335 102 I C 0.614 176.803 176.117 0.120 0.000 1.327 102 I CA -0.411 61.007 61.300 0.196 0.000 1.112 102 I CB -0.131 37.950 38.000 0.135 0.000 1.058 102 I HN 0.564 nan 8.210 nan 0.000 0.396 103 E N 2.553 122.772 120.200 0.031 0.000 2.452 103 E HA 0.156 4.545 4.350 0.064 0.000 0.261 103 E C 1.308 177.770 176.600 -0.230 0.000 0.987 103 E CA 1.092 57.445 56.400 -0.079 0.000 0.926 103 E CB 0.300 29.955 29.700 -0.075 0.000 0.934 103 E HN 0.560 nan 8.360 nan 0.000 0.452 104 G N 3.539 112.202 108.800 -0.228 0.000 2.166 104 G HA2 -0.253 3.745 3.960 0.064 0.000 0.260 104 G HA3 -0.253 3.745 3.960 0.064 0.000 0.260 104 G C -0.073 174.574 174.900 -0.423 0.000 0.986 104 G CA 0.562 45.471 45.100 -0.318 0.000 0.683 104 G HN 0.689 nan 8.290 nan 0.000 0.527 105 H N -0.696 118.287 119.070 -0.146 0.000 2.737 105 H HA 0.517 5.111 4.556 0.064 0.000 0.358 105 H C -0.245 174.971 175.328 -0.185 0.000 1.187 105 H CA -0.693 55.254 56.048 -0.167 0.000 1.221 105 H CB 1.123 30.843 29.762 -0.070 0.000 1.799 105 H HN 0.276 nan 8.280 nan 0.000 0.568 106 H N 0.895 120.080 119.070 0.192 0.000 2.552 106 H HA 0.284 4.878 4.556 0.064 0.000 0.311 106 H C -0.272 175.109 175.328 0.089 0.000 1.071 106 H CA -0.294 55.854 56.048 0.167 0.000 1.307 106 H CB 0.947 30.853 29.762 0.240 0.000 1.416 106 H HN 0.114 nan 8.280 nan 0.000 0.464 107 V N 4.681 124.717 119.914 0.203 0.000 2.667 107 V HA 0.219 4.377 4.120 0.064 0.000 0.308 107 V C -0.262 175.890 176.094 0.096 0.000 1.048 107 V CA -0.915 61.433 62.300 0.079 0.000 0.928 107 V CB 2.421 34.259 31.823 0.024 0.000 1.004 107 V HN 0.413 nan 8.190 nan 0.000 0.444 108 L N 5.248 126.474 121.223 0.004 0.000 2.377 108 L HA 0.613 4.991 4.340 0.064 0.000 0.270 108 L C -0.574 176.292 176.870 -0.007 0.000 0.991 108 L CA 0.053 54.912 54.840 0.032 0.000 0.851 108 L CB 1.055 43.078 42.059 -0.059 0.000 1.218 108 L HN 0.548 nan 8.230 nan 0.000 0.420 109 I N 5.427 126.034 120.570 0.062 0.000 2.471 109 I HA 0.216 4.424 4.170 0.064 0.000 0.286 109 I C -0.249 175.908 176.117 0.068 0.000 1.079 109 I CA -0.402 60.914 61.300 0.025 0.000 1.398 109 I CB 1.130 39.186 38.000 0.093 0.000 1.403 109 I HN 0.277 nan 8.210 nan 0.000 0.530 110 V N 6.522 126.443 119.914 0.013 0.000 2.294 110 V HA 0.287 4.445 4.120 0.064 0.000 0.272 110 V C 0.173 176.343 176.094 0.126 0.000 1.027 110 V CA -0.548 61.794 62.300 0.071 0.000 0.823 110 V CB 0.618 32.400 31.823 -0.067 0.000 1.030 110 V HN 0.602 nan 8.190 nan 0.000 0.457 111 E N 2.942 123.252 120.200 0.184 0.000 2.202 111 E HA 0.239 4.627 4.350 0.064 0.000 0.272 111 E C 0.356 177.048 176.600 0.153 0.000 0.951 111 E CA -0.404 56.084 56.400 0.146 0.000 0.813 111 E CB 2.159 31.926 29.700 0.112 0.000 1.151 111 E HN 0.764 nan 8.360 nan 0.000 0.398 112 D N 2.508 122.970 120.400 0.104 0.000 2.091 112 D HA -0.088 4.590 4.640 0.064 0.000 0.199 112 D C 0.991 177.269 176.300 -0.038 0.000 0.980 112 D CA 0.807 54.831 54.000 0.041 0.000 0.831 112 D CB 0.617 41.443 40.800 0.043 0.000 0.987 112 D HN 0.365 nan 8.370 nan 0.000 0.460 113 I N 0.056 120.622 120.570 -0.008 0.000 2.627 113 I HA 0.252 4.460 4.170 0.064 0.000 0.288 113 I C -1.767 174.358 176.117 0.013 0.000 1.202 113 I CA -0.967 60.321 61.300 -0.020 0.000 1.050 113 I CB 2.287 40.264 38.000 -0.037 0.000 1.264 113 I HN -0.121 nan 8.210 nan 0.000 0.429 114 V N 7.644 127.577 119.914 0.031 0.000 2.406 114 V HA 0.335 4.494 4.120 0.064 0.000 0.272 114 V C -0.215 175.909 176.094 0.049 0.000 1.043 114 V CA 0.478 62.807 62.300 0.049 0.000 0.915 114 V CB 1.386 33.272 31.823 0.104 0.000 0.988 114 V HN 0.946 nan 8.190 nan 0.000 0.466 115 D N 3.553 123.979 120.400 0.044 0.000 3.094 115 D HA -0.004 4.674 4.640 0.064 0.000 0.267 115 D C 1.770 178.101 176.300 0.053 0.000 1.542 115 D CA 1.539 55.570 54.000 0.052 0.000 1.157 115 D CB 0.678 41.513 40.800 0.058 0.000 1.098 115 D HN 0.647 nan 8.370 nan 0.000 0.340 116 T N -1.761 112.818 114.554 0.043 0.000 3.067 116 T HA 0.416 4.804 4.350 0.064 0.000 0.257 116 T C 1.382 176.099 174.700 0.028 0.000 1.105 116 T CA 1.560 63.683 62.100 0.038 0.000 1.104 116 T CB 0.230 69.116 68.868 0.031 0.000 0.925 116 T HN 0.479 nan 8.240 nan 0.000 0.498 117 A N 0.407 123.229 122.820 0.003 0.000 3.383 117 A HA -0.170 4.188 4.320 0.064 0.000 0.264 117 A C 1.496 179.002 177.584 -0.129 0.000 1.154 117 A CA 1.185 53.178 52.037 -0.074 0.000 1.179 117 A CB -2.623 16.396 19.000 0.033 0.000 1.133 117 A HN 0.556 nan 8.150 nan 0.000 0.933 118 L N -0.978 120.212 121.223 -0.054 0.000 2.081 118 L HA -0.212 4.166 4.340 0.064 0.000 0.212 118 L C 2.695 179.541 176.870 -0.040 0.000 1.080 118 L CA 2.267 57.081 54.840 -0.043 0.000 0.754 118 L CB -0.722 41.324 42.059 -0.023 0.000 0.893 118 L HN 0.646 nan 8.230 nan 0.000 0.433 119 T N -0.157 114.371 114.554 -0.043 0.000 2.698 119 T HA -0.131 4.258 4.350 0.064 0.000 0.260 119 T C 1.972 176.663 174.700 -0.014 0.000 1.044 119 T CA 0.892 62.999 62.100 0.011 0.000 1.149 119 T CB -0.286 68.588 68.868 0.009 0.000 0.864 119 T HN 0.155 nan 8.240 nan 0.000 0.419 120 L N 1.588 122.701 121.223 -0.183 0.000 2.013 120 L HA -0.205 4.173 4.340 0.064 0.000 0.212 120 L C 2.760 179.326 176.870 -0.505 0.000 1.073 120 L CA 1.315 55.933 54.840 -0.370 0.000 0.753 120 L CB -0.503 41.148 42.059 -0.681 0.000 0.890 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 N N -0.310 118.003 118.700 -0.646 0.000 2.061 121 N HA -0.317 4.462 4.740 0.064 0.000 0.193 121 N C 1.869 177.338 175.510 -0.068 0.000 1.030 121 N CA 2.050 54.902 53.050 -0.330 0.000 0.856 121 N CB -0.424 37.948 38.487 -0.192 0.000 1.023 121 N HN 0.426 nan 8.380 nan 0.000 0.424 122 Y N 1.059 121.280 120.300 -0.132 0.000 2.163 122 Y HA -0.023 4.566 4.550 0.064 0.000 0.288 122 Y C 2.288 178.229 175.900 0.068 0.000 1.136 122 Y CA 1.481 59.550 58.100 -0.052 0.000 1.147 122 Y CB -0.499 37.933 38.460 -0.047 0.000 0.987 122 Y HN 0.073 nan 8.280 nan 0.000 0.509 123 L N -1.064 120.151 121.223 -0.014 0.000 2.141 123 L HA -0.218 4.161 4.340 0.064 0.000 0.209 123 L C 2.292 179.280 176.870 0.196 0.000 1.094 123 L CA 1.616 56.481 54.840 0.041 0.000 0.763 123 L CB -0.871 41.315 42.059 0.213 0.000 0.908 123 L HN 0.321 nan 8.230 nan 0.000 0.437 124 Y N 0.449 120.838 120.300 0.148 0.000 2.089 124 Y HA -0.286 4.302 4.550 0.064 0.000 0.282 124 Y C 2.769 178.863 175.900 0.322 0.000 1.139 124 Y CA 1.811 60.086 58.100 0.293 0.000 1.123 124 Y CB -0.368 38.338 38.460 0.410 0.000 0.980 124 Y HN 0.160 nan 8.280 nan 0.000 0.493 125 H N -0.772 118.397 119.070 0.165 0.000 2.387 125 H HA -0.206 4.389 4.556 0.064 0.000 0.299 125 H C 2.326 177.643 175.328 -0.018 0.000 1.090 125 H CA 1.255 57.352 56.048 0.081 0.000 1.332 125 H CB -0.139 29.686 29.762 0.106 0.000 1.386 125 H HN 0.451 nan 8.280 nan 0.000 0.516 126 M N 0.717 120.277 119.600 -0.066 0.000 2.084 126 M HA -0.268 4.251 4.480 0.064 0.000 0.259 126 M C 1.659 177.800 176.300 -0.266 0.000 1.072 126 M CA 1.903 57.023 55.300 -0.299 0.000 1.107 126 M CB -0.243 31.963 32.600 -0.655 0.000 1.299 126 M HN 0.166 nan 8.290 nan 0.000 0.413 127 Y N -0.933 119.321 120.300 -0.076 0.000 2.373 127 Y HA -0.169 4.420 4.550 0.064 0.000 0.293 127 Y C 2.028 177.881 175.900 -0.078 0.000 1.129 127 Y CA 1.366 59.428 58.100 -0.064 0.000 1.226 127 Y CB -0.495 37.936 38.460 -0.048 0.000 1.000 127 Y HN 0.381 nan 8.280 nan 0.000 0.549 128 F N 0.972 120.831 119.950 -0.151 0.000 2.293 128 F HA -0.178 4.387 4.527 0.064 0.000 0.300 128 F C 2.305 178.030 175.800 -0.125 0.000 1.086 128 F CA 1.597 59.457 58.000 -0.233 0.000 1.375 128 F CB -0.334 38.380 39.000 -0.477 0.000 1.045 128 F HN 0.025 nan 8.300 nan 0.000 0.516 129 T N -2.625 111.892 114.554 -0.060 0.000 3.129 129 T HA 0.091 4.479 4.350 0.064 0.000 0.251 129 T C 1.476 176.087 174.700 -0.147 0.000 1.117 129 T CA 0.055 62.088 62.100 -0.111 0.000 1.034 129 T CB -0.458 68.415 68.868 0.009 0.000 0.968 129 T HN 0.254 nan 8.240 nan 0.000 0.526 130 R N 1.007 121.424 120.500 -0.138 0.000 2.586 130 R HA 0.367 4.745 4.340 0.064 0.000 0.306 130 R C -0.119 176.110 176.300 -0.118 0.000 1.079 130 R CA -0.432 55.612 56.100 -0.092 0.000 1.083 130 R CB -0.100 30.186 30.300 -0.023 0.000 1.306 130 R HN 0.303 nan 8.270 nan 0.000 0.567 131 R N 0.396 120.766 120.500 -0.216 0.000 3.092 131 R HA -0.150 4.229 4.340 0.064 0.000 0.245 131 R C -2.442 173.754 176.300 -0.174 0.000 0.881 131 R CA 0.154 56.114 56.100 -0.234 0.000 0.614 131 R CB -1.317 28.881 30.300 -0.168 0.000 1.128 131 R HN 0.274 nan 8.270 nan 0.000 0.483 132 P HA 0.123 nan 4.420 nan 0.000 0.284 132 P C 0.400 177.645 177.300 -0.092 0.000 1.258 132 P CA -0.065 62.984 63.100 -0.085 0.000 0.824 132 P CB 1.414 33.106 31.700 -0.014 0.000 1.038 133 A N 2.471 125.221 122.820 -0.116 0.000 2.032 133 A HA -0.045 4.313 4.320 0.064 0.000 0.221 133 A C 0.909 178.526 177.584 0.055 0.000 1.165 133 A CA 2.005 53.956 52.037 -0.143 0.000 0.645 133 A CB -0.955 17.751 19.000 -0.490 0.000 0.807 133 A HN 0.826 nan 8.150 nan 0.000 0.453 134 S N -3.027 112.771 115.700 0.163 0.000 2.678 134 S HA 0.473 4.981 4.470 0.064 0.000 0.290 134 S C -1.436 173.331 174.600 0.278 0.000 1.047 134 S CA -0.597 57.763 58.200 0.268 0.000 0.851 134 S CB 0.414 63.839 63.200 0.374 0.000 1.058 134 S HN 1.152 nan 8.310 nan 0.000 0.451 135 L N 1.543 122.935 121.223 0.282 0.000 2.409 135 L HA 0.914 5.293 4.340 0.064 0.000 0.272 135 L C -0.693 176.408 176.870 0.385 0.000 0.980 135 L CA -0.063 54.948 54.840 0.285 0.000 0.826 135 L CB 1.655 43.822 42.059 0.179 0.000 1.268 135 L HN 0.992 nan 8.230 nan 0.000 0.407 136 K N 1.486 122.108 120.400 0.370 0.000 2.372 136 K HA 0.877 5.236 4.320 0.064 0.000 0.251 136 K C -1.237 175.587 176.600 0.374 0.000 1.055 136 K CA -0.660 55.856 56.287 0.383 0.000 0.879 136 K CB 2.309 35.065 32.500 0.426 0.000 1.384 136 K HN 0.620 nan 8.250 nan 0.000 0.465 137 T N 0.187 114.959 114.554 0.363 0.000 2.933 137 T HA 0.500 4.888 4.350 0.064 0.000 0.305 137 T C -1.914 173.003 174.700 0.362 0.000 1.092 137 T CA -0.621 61.687 62.100 0.346 0.000 1.008 137 T CB 1.607 70.716 68.868 0.402 0.000 1.102 137 T HN 0.253 nan 8.240 nan 0.000 0.469 138 V N 4.523 124.624 119.914 0.311 0.000 2.623 138 V HA 0.861 5.019 4.120 0.064 0.000 0.304 138 V C -1.043 175.231 176.094 0.300 0.000 1.054 138 V CA -0.578 61.920 62.300 0.330 0.000 0.882 138 V CB 1.417 33.413 31.823 0.288 0.000 1.002 138 V HN 0.815 nan 8.190 nan 0.000 0.424 139 V N 5.384 125.419 119.914 0.201 0.000 2.656 139 V HA 0.581 4.739 4.120 0.064 0.000 0.307 139 V C 0.677 176.653 176.094 -0.197 0.000 1.051 139 V CA -0.339 61.998 62.300 0.063 0.000 0.893 139 V CB 1.525 33.389 31.823 0.069 0.000 0.999 139 V HN 0.980 nan 8.190 nan 0.000 0.426 140 L N 4.227 125.130 121.223 -0.534 0.000 2.083 140 L HA 0.232 4.610 4.340 0.064 0.000 0.209 140 L C 0.337 176.960 176.870 -0.411 0.000 1.083 140 L CA 2.078 56.432 54.840 -0.810 0.000 0.752 140 L CB -0.108 41.427 42.059 -0.874 0.000 0.899 140 L HN 0.699 nan 8.230 nan 0.000 0.433 141 L N -0.564 120.514 121.223 -0.243 0.000 2.422 141 L HA 0.426 4.805 4.340 0.064 0.000 0.264 141 L C -1.371 175.460 176.870 -0.065 0.000 0.984 141 L CA -0.793 53.953 54.840 -0.157 0.000 0.819 141 L CB 1.884 43.863 42.059 -0.133 0.000 1.330 141 L HN -0.173 nan 8.230 nan 0.000 0.410 142 D N 1.601 121.982 120.400 -0.033 0.000 2.502 142 D HA 0.251 4.930 4.640 0.064 0.000 0.249 142 D C -0.178 176.136 176.300 0.023 0.000 1.092 142 D CA -0.404 53.602 54.000 0.010 0.000 0.839 142 D CB 2.278 43.087 40.800 0.015 0.000 1.264 142 D HN 0.428 nan 8.370 nan 0.000 0.511 143 K N 2.564 122.986 120.400 0.036 0.000 2.387 143 K HA 0.125 4.483 4.320 0.064 0.000 0.198 143 K C 1.228 177.854 176.600 0.043 0.000 1.022 143 K CA -0.265 56.047 56.287 0.043 0.000 1.128 143 K CB 0.570 33.099 32.500 0.050 0.000 0.853 143 K HN 0.384 nan 8.250 nan 0.000 0.523 144 R N 0.713 121.237 120.500 0.041 0.000 1.675 144 R HA -0.294 4.085 4.340 0.064 0.000 0.081 144 R C 0.243 176.565 176.300 0.037 0.000 0.905 144 R CA 2.492 58.614 56.100 0.036 0.000 0.282 144 R CB -1.165 29.150 30.300 0.025 0.000 0.577 144 R HN 0.325 nan 8.270 nan 0.000 0.237 145 E N 0.633 120.854 120.200 0.035 0.000 2.545 145 E HA 0.155 4.543 4.350 0.064 0.000 0.271 145 E C 0.850 177.473 176.600 0.039 0.000 1.508 145 E CA 0.316 56.736 56.400 0.033 0.000 1.774 145 E CB 0.548 30.265 29.700 0.029 0.000 1.460 145 E HN 0.632 nan 8.360 nan 0.000 0.449 146 G N 0.594 109.421 108.800 0.044 0.000 3.531 146 G HA2 -0.031 3.967 3.960 0.064 0.000 0.212 146 G HA3 -0.031 3.967 3.960 0.064 0.000 0.212 146 G C 0.425 175.354 174.900 0.048 0.000 1.146 146 G CA -0.525 44.603 45.100 0.048 0.000 0.916 146 G HN 0.002 nan 8.290 nan 0.000 0.637 147 R N 0.719 121.249 120.500 0.050 0.000 2.619 147 R HA 0.147 4.525 4.340 0.064 0.000 0.268 147 R C 0.638 176.965 176.300 0.044 0.000 0.990 147 R CA 0.391 56.524 56.100 0.055 0.000 1.092 147 R CB 0.518 30.856 30.300 0.063 0.000 0.935 147 R HN 0.257 nan 8.270 nan 0.000 0.415 148 R N 0.184 120.709 120.500 0.042 0.000 2.446 148 R HA 0.209 4.588 4.340 0.064 0.000 0.254 148 R C -0.070 176.250 176.300 0.034 0.000 0.918 148 R CA -0.019 56.101 56.100 0.033 0.000 1.069 148 R CB 1.064 31.380 30.300 0.027 0.000 1.194 148 R HN 0.315 nan 8.270 nan 0.000 0.534 149 V N 1.911 121.853 119.914 0.046 0.000 3.012 149 V HA 0.416 4.574 4.120 0.064 0.000 0.307 149 V C -2.699 173.448 176.094 0.087 0.000 1.166 149 V CA -2.537 59.795 62.300 0.055 0.000 0.974 149 V CB 2.698 34.547 31.823 0.043 0.000 1.040 149 V HN -0.042 nan 8.190 nan 0.000 0.428 150 P HA 0.307 nan 4.420 nan 0.000 0.276 150 P C -1.405 175.992 177.300 0.161 0.000 1.264 150 P CA 0.233 63.385 63.100 0.087 0.000 0.769 150 P CB 0.179 31.906 31.700 0.044 0.000 0.840 151 F N 2.566 122.499 119.950 -0.028 0.000 2.622 151 F HA 0.340 4.906 4.527 0.064 0.000 0.318 151 F C -1.224 174.545 175.800 -0.052 0.000 1.135 151 F CA -0.168 57.803 58.000 -0.048 0.000 1.015 151 F CB 1.844 40.827 39.000 -0.029 0.000 1.275 151 F HN 0.252 nan 8.300 nan 0.000 0.457 152 S N 4.084 119.297 115.700 -0.812 0.000 2.502 152 S HA 0.876 5.384 4.470 0.064 0.000 0.304 152 S C -0.614 173.590 174.600 -0.660 0.000 1.097 152 S CA -0.741 57.155 58.200 -0.506 0.000 1.045 152 S CB 1.704 64.703 63.200 -0.335 0.000 1.019 152 S HN 0.951 nan 8.310 nan 0.000 0.481 153 A N 2.050 124.743 122.820 -0.213 0.000 2.309 153 A HA 0.444 4.802 4.320 0.064 0.000 0.290 153 A C 0.490 178.012 177.584 -0.103 0.000 1.206 153 A CA -0.710 51.302 52.037 -0.040 0.000 0.850 153 A CB -0.297 18.796 19.000 0.155 0.000 1.118 153 A HN 0.880 nan 8.150 nan 0.000 0.523 154 D N 0.573 120.907 120.400 -0.110 0.000 2.157 154 D HA -0.165 4.513 4.640 0.064 0.000 0.191 154 D C -0.420 175.562 176.300 -0.531 0.000 1.004 154 D CA 2.274 56.099 54.000 -0.291 0.000 0.854 154 D CB -0.224 40.487 40.800 -0.149 0.000 0.936 154 D HN 0.674 nan 8.370 nan 0.000 0.446 155 Y N -0.855 119.471 120.300 0.044 0.000 2.350 155 Y HA 0.525 5.114 4.550 0.064 0.000 0.338 155 Y C -0.425 175.500 175.900 0.041 0.000 0.961 155 Y CA -1.108 57.021 58.100 0.047 0.000 1.100 155 Y CB 1.796 40.303 38.460 0.080 0.000 1.179 155 Y HN -0.350 nan 8.280 nan 0.000 0.454 156 V N 4.061 124.044 119.914 0.116 0.000 2.540 156 V HA 0.225 4.384 4.120 0.064 0.000 0.302 156 V C 0.358 176.463 176.094 0.018 0.000 1.035 156 V CA -0.669 61.658 62.300 0.045 0.000 0.873 156 V CB 1.564 33.389 31.823 0.003 0.000 0.992 156 V HN 0.801 nan 8.190 nan 0.000 0.428 157 V N 2.957 122.833 119.914 -0.063 0.000 2.346 157 V HA 0.291 4.450 4.120 0.064 0.000 0.244 157 V C 0.853 176.853 176.094 -0.156 0.000 1.037 157 V CA 1.761 63.989 62.300 -0.119 0.000 1.029 157 V CB 0.091 31.749 31.823 -0.276 0.000 0.663 157 V HN 0.980 nan 8.190 nan 0.000 0.454 158 A N -0.271 122.433 122.820 -0.194 0.000 2.589 158 A HA 0.676 5.034 4.320 0.064 0.000 0.296 158 A C -1.288 176.254 177.584 -0.069 0.000 1.062 158 A CA -0.681 51.262 52.037 -0.156 0.000 0.686 158 A CB 1.026 19.761 19.000 -0.443 0.000 1.282 158 A HN 0.297 nan 8.150 nan 0.000 0.404 159 N N 0.505 119.220 118.700 0.025 0.000 2.456 159 N HA 0.704 5.482 4.740 0.064 0.000 0.288 159 N C -0.416 175.150 175.510 0.093 0.000 1.059 159 N CA -0.293 52.781 53.050 0.040 0.000 0.946 159 N CB 1.528 40.037 38.487 0.037 0.000 1.150 159 N HN 0.730 nan 8.380 nan 0.000 0.479 160 I N -1.741 118.875 120.570 0.077 0.000 2.934 160 I HA 0.761 4.969 4.170 0.064 0.000 0.306 160 I C -2.661 173.498 176.117 0.069 0.000 1.110 160 I CA -2.525 58.837 61.300 0.103 0.000 1.019 160 I CB 2.640 40.716 38.000 0.127 0.000 1.227 160 I HN 0.298 nan 8.210 nan 0.000 0.434 161 P HA 0.207 nan 4.420 nan 0.000 0.281 161 P C -1.128 176.208 177.300 0.060 0.000 1.249 161 P CA -0.353 62.777 63.100 0.051 0.000 0.810 161 P CB 0.560 32.284 31.700 0.040 0.000 1.008 162 N N 0.614 119.349 118.700 0.059 0.000 2.374 162 N HA 0.263 5.042 4.740 0.064 0.000 0.269 162 N C 0.016 175.580 175.510 0.089 0.000 1.310 162 N CA 0.270 53.365 53.050 0.075 0.000 0.877 162 N CB -0.014 38.514 38.487 0.068 0.000 1.096 162 N HN 0.542 nan 8.380 nan 0.000 0.484 163 A N 2.213 125.104 122.820 0.118 0.000 2.567 163 A HA 0.390 4.748 4.320 0.064 0.000 0.291 163 A C -1.775 175.937 177.584 0.214 0.000 1.048 163 A CA -0.732 51.393 52.037 0.148 0.000 0.661 163 A CB 0.652 19.714 19.000 0.104 0.000 1.288 163 A HN 0.477 nan 8.150 nan 0.000 0.424 164 F N 2.205 122.195 119.950 0.067 0.000 2.368 164 F HA 0.486 5.049 4.527 0.060 0.000 0.362 164 F C 0.521 176.347 175.800 0.043 0.000 1.137 164 F CA -0.417 57.619 58.000 0.059 0.000 1.161 164 F CB 0.886 39.919 39.000 0.055 0.000 1.265 164 F HN 0.607 nan 8.300 nan 0.000 0.530 165 V N 5.761 125.514 119.914 -0.269 0.000 2.743 165 V HA 0.711 4.870 4.120 0.064 0.000 0.301 165 V C -0.087 175.831 176.094 -0.293 0.000 1.057 165 V CA -0.755 61.431 62.300 -0.189 0.000 1.006 165 V CB 1.390 33.159 31.823 -0.090 0.000 1.024 165 V HN 0.632 nan 8.190 nan 0.000 0.473 166 I N -0.369 120.127 120.570 -0.122 0.000 3.102 166 I HA 1.021 5.230 4.170 0.064 0.000 0.310 166 I C 0.041 176.161 176.117 0.005 0.000 1.246 166 I CA -0.518 60.752 61.300 -0.049 0.000 0.979 166 I CB 1.972 39.995 38.000 0.039 0.000 1.267 166 I HN 1.479 nan 8.210 nan 0.000 0.451 167 G N 1.625 110.465 108.800 0.066 0.000 2.663 167 G HA2 -0.004 3.995 3.960 0.064 0.000 0.686 167 G HA3 -0.004 3.995 3.960 0.064 0.000 0.686 167 G C -0.566 174.411 174.900 0.129 0.000 1.288 167 G CA 0.073 45.224 45.100 0.084 0.000 0.836 167 G HN 2.155 nan 8.290 nan 0.000 0.584 168 Y N -0.343 119.942 120.300 -0.025 0.000 3.491 168 Y HA -0.072 4.515 4.550 0.062 0.000 0.215 168 Y C 2.069 177.893 175.900 -0.126 0.000 1.219 168 Y CA 3.220 61.277 58.100 -0.073 0.000 1.485 168 Y CB -1.085 37.338 38.460 -0.061 0.000 1.450 168 Y HN 2.825 nan 8.280 nan 0.000 0.603 169 G N -1.231 107.434 108.800 -0.224 0.000 2.308 169 G HA2 -0.297 3.701 3.960 0.064 0.000 0.221 169 G HA3 -0.297 3.701 3.960 0.064 0.000 0.221 169 G C 0.319 175.241 174.900 0.036 0.000 1.032 169 G CA -0.092 44.881 45.100 -0.211 0.000 0.623 169 G HN 0.573 nan 8.290 nan 0.000 0.506 170 L N 1.784 123.015 121.223 0.012 0.000 2.464 170 L HA 0.574 4.953 4.340 0.064 0.000 0.264 170 L C 0.639 177.528 176.870 0.030 0.000 1.199 170 L CA 0.463 55.305 54.840 0.004 0.000 0.818 170 L CB 0.707 42.741 42.059 -0.041 0.000 1.102 170 L HN 0.676 nan 8.230 nan 0.000 0.473 171 D N -0.712 119.687 120.400 -0.000 0.000 2.664 171 D HA 0.400 5.079 4.640 0.064 0.000 0.292 171 D C -1.439 174.935 176.300 0.124 0.000 1.214 171 D CA -0.560 53.474 54.000 0.055 0.000 0.932 171 D CB 1.263 42.082 40.800 0.031 0.000 1.420 171 D HN 0.304 nan 8.370 nan 0.000 0.471 172 Y N 0.317 120.656 120.300 0.064 0.000 2.307 172 Y HA 0.401 4.986 4.550 0.058 0.000 0.323 172 Y C -0.718 175.177 175.900 -0.008 0.000 1.100 172 Y CA -1.103 57.102 58.100 0.175 0.000 1.140 172 Y CB 1.214 39.891 38.460 0.362 0.000 1.159 172 Y HN 0.626 nan 8.280 nan 0.000 0.436 173 D N 4.501 124.479 120.400 -0.703 0.000 2.701 173 D HA -0.231 4.447 4.640 0.064 0.000 0.235 173 D C -0.129 175.931 176.300 -0.400 0.000 1.155 173 D CA 2.148 55.754 54.000 -0.657 0.000 0.649 173 D CB -0.889 39.292 40.800 -1.033 0.000 1.050 173 D HN 0.849 nan 8.370 nan 0.000 0.425 174 D N -0.993 119.256 120.400 -0.253 0.000 2.800 174 D HA -0.174 4.504 4.640 0.064 0.000 0.232 174 D C -0.469 175.691 176.300 -0.235 0.000 1.137 174 D CA 1.594 55.482 54.000 -0.187 0.000 0.718 174 D CB -1.244 39.457 40.800 -0.165 0.000 1.084 174 D HN 0.421 nan 8.370 nan 0.000 0.432 175 T N -1.165 113.202 114.554 -0.312 0.000 2.893 175 T HA 0.466 4.855 4.350 0.064 0.000 0.291 175 T C 0.491 174.923 174.700 -0.447 0.000 1.028 175 T CA -0.495 61.281 62.100 -0.540 0.000 0.995 175 T CB 1.748 70.043 68.868 -0.956 0.000 1.051 175 T HN 0.174 nan 8.240 nan 0.000 0.470 176 Y N -1.129 119.127 120.300 -0.073 0.000 4.929 176 Y HA -0.286 4.295 4.550 0.051 0.000 0.252 176 Y C 1.797 177.706 175.900 0.015 0.000 0.950 176 Y CA 0.033 58.094 58.100 -0.065 0.000 1.935 176 Y CB -1.733 36.634 38.460 -0.154 0.000 1.440 176 Y HN 0.525 nan 8.280 nan 0.000 0.567 177 R N 1.341 121.925 120.500 0.140 0.000 2.152 177 R HA -0.148 4.230 4.340 0.064 0.000 0.232 177 R C 2.033 178.451 176.300 0.196 0.000 1.117 177 R CA 1.501 57.714 56.100 0.189 0.000 0.981 177 R CB -0.193 30.281 30.300 0.290 0.000 0.870 177 R HN 0.594 nan 8.270 nan 0.000 0.451 178 E N 1.359 121.677 120.200 0.197 0.000 2.482 178 E HA -0.081 4.307 4.350 0.064 0.000 0.196 178 E C 0.191 176.898 176.600 0.179 0.000 1.047 178 E CA 0.295 56.809 56.400 0.190 0.000 0.869 178 E CB -0.101 29.704 29.700 0.176 0.000 0.836 178 E HN 0.306 nan 8.360 nan 0.000 0.520 179 L N 1.459 122.791 121.223 0.181 0.000 2.485 179 L HA 0.130 4.508 4.340 0.064 0.000 0.275 179 L C 1.765 178.746 176.870 0.186 0.000 1.207 179 L CA -0.068 54.878 54.840 0.177 0.000 0.855 179 L CB 0.362 42.443 42.059 0.037 0.000 1.114 179 L HN -0.048 nan 8.230 nan 0.000 0.485 180 R N 0.438 121.067 120.500 0.215 0.000 2.240 180 R HA 0.046 4.424 4.340 0.064 0.000 0.203 180 R C -0.261 176.145 176.300 0.175 0.000 1.011 180 R CA 0.446 56.673 56.100 0.211 0.000 1.007 180 R CB 0.062 30.470 30.300 0.180 0.000 0.911 180 R HN 0.677 nan 8.270 nan 0.000 0.468 181 D N 0.231 120.722 120.400 0.152 0.000 2.299 181 D HA 0.277 4.956 4.640 0.064 0.000 0.243 181 D C -0.260 176.068 176.300 0.047 0.000 0.982 181 D CA -0.523 53.532 54.000 0.092 0.000 0.924 181 D CB 2.122 43.015 40.800 0.155 0.000 1.238 181 D HN -0.089 nan 8.370 nan 0.000 0.484 182 I N 1.990 122.597 120.570 0.061 0.000 2.291 182 I HA 0.116 4.324 4.170 0.064 0.000 0.290 182 I C 0.466 176.620 176.117 0.060 0.000 1.050 182 I CA -0.533 60.813 61.300 0.076 0.000 1.245 182 I CB 0.786 38.862 38.000 0.125 0.000 1.405 182 I HN 0.089 nan 8.210 nan 0.000 0.478 183 V N 5.166 125.070 119.914 -0.017 0.000 3.166 183 V HA 0.618 4.777 4.120 0.064 0.000 0.317 183 V C -0.558 175.531 176.094 -0.008 0.000 1.136 183 V CA -0.753 61.529 62.300 -0.029 0.000 1.035 183 V CB 2.309 34.055 31.823 -0.129 0.000 1.110 183 V HN 0.355 nan 8.190 nan 0.000 0.450 184 V N 2.534 122.455 119.914 0.012 0.000 2.417 184 V HA 0.550 4.709 4.120 0.064 0.000 0.291 184 V C -0.141 175.993 176.094 0.067 0.000 1.024 184 V CA -0.732 61.593 62.300 0.042 0.000 0.861 184 V CB 1.194 33.050 31.823 0.056 0.000 0.985 184 V HN 1.026 nan 8.190 nan 0.000 0.436 185 L N 7.566 128.853 121.223 0.106 0.000 2.490 185 L HA 0.303 4.682 4.340 0.064 0.000 0.274 185 L C 0.764 177.707 176.870 0.122 0.000 1.201 185 L CA 0.656 55.568 54.840 0.120 0.000 0.869 185 L CB 0.311 42.479 42.059 0.182 0.000 1.123 185 L HN 0.669 nan 8.230 nan 0.000 0.484 186 R N 6.001 126.566 120.500 0.109 0.000 2.401 186 R HA 0.101 4.479 4.340 0.064 0.000 0.299 186 R C -1.609 174.745 176.300 0.089 0.000 1.064 186 R CA -1.265 54.889 56.100 0.090 0.000 1.000 186 R CB 0.481 30.834 30.300 0.089 0.000 0.973 186 R HN 0.553 nan 8.270 nan 0.000 0.438 187 P HA -0.175 nan 4.420 nan 0.000 0.222 187 P C 0.637 177.964 177.300 0.045 0.000 1.142 187 P CA 1.005 64.138 63.100 0.056 0.000 0.788 187 P CB 0.334 32.040 31.700 0.009 0.000 0.767 188 E N -0.386 119.846 120.200 0.053 0.000 2.012 188 E HA -0.161 4.228 4.350 0.064 0.000 0.197 188 E C 1.866 178.513 176.600 0.078 0.000 1.007 188 E CA 1.407 57.840 56.400 0.055 0.000 0.816 188 E CB -1.150 28.587 29.700 0.062 0.000 0.762 188 E HN -0.052 nan 8.360 nan 0.000 0.451 189 V N 0.535 120.508 119.914 0.099 0.000 2.343 189 V HA -0.261 3.897 4.120 0.064 0.000 0.247 189 V C 2.169 178.320 176.094 0.096 0.000 1.051 189 V CA 1.998 64.368 62.300 0.116 0.000 1.036 189 V CB -0.872 31.037 31.823 0.144 0.000 0.654 189 V HN 0.340 nan 8.190 nan 0.000 0.451 190 Y N 1.607 121.811 120.300 -0.161 0.000 2.069 190 Y HA -0.341 4.246 4.550 0.061 0.000 0.278 190 Y C 2.433 178.261 175.900 -0.120 0.000 1.175 190 Y CA 1.596 59.513 58.100 -0.305 0.000 1.134 190 Y CB -1.044 37.211 38.460 -0.342 0.000 0.965 190 Y HN 0.174 nan 8.280 nan 0.000 0.498 191 A N 0.171 123.074 122.820 0.138 0.000 1.825 191 A HA -0.243 4.116 4.320 0.064 0.000 0.214 191 A C 2.234 179.875 177.584 0.096 0.000 1.206 191 A CA 1.780 53.848 52.037 0.052 0.000 0.609 191 A CB -1.276 17.713 19.000 -0.018 0.000 0.851 191 A HN 0.593 nan 8.150 nan 0.000 0.445 192 E N -0.830 119.421 120.200 0.086 0.000 2.284 192 E HA -0.309 4.079 4.350 0.064 0.000 0.200 192 E C 1.993 178.662 176.600 0.115 0.000 1.008 192 E CA 1.772 58.224 56.400 0.088 0.000 0.829 192 E CB -0.055 29.696 29.700 0.086 0.000 0.744 192 E HN 0.455 nan 8.360 nan 0.000 0.491 193 R N 0.359 120.957 120.500 0.163 0.000 2.064 193 R HA 0.026 4.405 4.340 0.064 0.000 0.221 193 R C 2.110 178.530 176.300 0.201 0.000 1.136 193 R CA 1.477 57.700 56.100 0.206 0.000 0.980 193 R CB 0.007 30.509 30.300 0.337 0.000 0.876 193 R HN 0.167 nan 8.270 nan 0.000 0.437 194 E N 0.319 120.671 120.200 0.253 0.000 2.106 194 E HA -0.123 4.265 4.350 0.064 0.000 0.192 194 E C 1.801 178.473 176.600 0.120 0.000 0.984 194 E CA 1.204 57.730 56.400 0.211 0.000 0.806 194 E CB -0.188 29.684 29.700 0.286 0.000 0.750 194 E HN 0.405 nan 8.360 nan 0.000 0.458 195 A N 1.351 124.230 122.820 0.100 0.000 2.019 195 A HA -0.053 4.306 4.320 0.064 0.000 0.219 195 A C 2.256 179.872 177.584 0.053 0.000 1.164 195 A CA 1.718 53.791 52.037 0.061 0.000 0.644 195 A CB -0.234 18.795 19.000 0.048 0.000 0.805 195 A HN 0.246 nan 8.150 nan 0.000 0.449 196 A N -1.639 121.219 122.820 0.062 0.000 2.267 196 A HA 0.235 4.594 4.320 0.064 0.000 0.213 196 A C 2.039 179.646 177.584 0.037 0.000 1.192 196 A CA 0.708 52.772 52.037 0.046 0.000 0.851 196 A CB -0.181 18.848 19.000 0.049 0.000 0.881 196 A HN 0.471 nan 8.150 nan 0.000 0.494 197 R N -0.739 119.789 120.500 0.047 0.000 2.087 197 R HA 0.068 4.446 4.340 0.064 0.000 0.213 197 R C 1.975 178.290 176.300 0.024 0.000 1.137 197 R CA 0.933 57.049 56.100 0.027 0.000 1.022 197 R CB -0.202 30.114 30.300 0.027 0.000 0.920 197 R HN 0.530 nan 8.270 nan 0.000 0.451 198 Q N 0.428 120.252 119.800 0.039 0.000 2.561 198 Q HA -0.162 4.216 4.340 0.064 0.000 0.217 198 Q C 1.369 177.383 176.000 0.023 0.000 0.980 198 Q CA 1.177 56.999 55.803 0.032 0.000 0.927 198 Q CB 0.281 29.044 28.738 0.042 0.000 0.980 198 Q HN 0.052 nan 8.270 nan 0.000 0.525 199 K N 0.410 120.823 120.400 0.022 0.000 2.102 199 K HA -0.050 4.309 4.320 0.064 0.000 0.206 199 K C 1.814 178.421 176.600 0.011 0.000 1.031 199 K CA 0.985 57.282 56.287 0.017 0.000 0.962 199 K CB -0.010 32.502 32.500 0.019 0.000 0.811 199 K HN -0.087 nan 8.250 nan 0.000 0.453 200 K N 0.944 121.350 120.400 0.010 0.000 2.218 200 K HA -0.273 4.086 4.320 0.064 0.000 0.205 200 K C 2.170 178.771 176.600 0.001 0.000 1.046 200 K CA 1.872 58.162 56.287 0.004 0.000 0.933 200 K CB -0.085 32.415 32.500 -0.000 0.000 0.728 200 K HN 0.426 nan 8.250 nan 0.000 0.454 201 Q N 0.688 120.490 119.800 0.003 0.000 2.050 201 Q HA -0.185 4.193 4.340 0.064 0.000 0.202 201 Q C 1.361 177.362 176.000 0.003 0.000 0.980 201 Q CA 1.327 57.131 55.803 0.002 0.000 0.840 201 Q CB -0.191 28.550 28.738 0.005 0.000 0.898 201 Q HN 0.207 nan 8.270 nan 0.000 0.424 202 R N 0.820 121.323 120.500 0.006 0.000 2.389 202 R HA 0.128 4.506 4.340 0.064 0.000 0.210 202 R C -0.158 176.145 176.300 0.004 0.000 1.157 202 R CA 0.204 56.307 56.100 0.005 0.000 1.169 202 R CB -0.267 30.038 30.300 0.007 0.000 1.004 202 R HN 0.301 nan 8.270 nan 0.000 0.482 203 A N 1.386 124.207 122.820 0.002 0.000 2.906 203 A HA 0.090 4.448 4.320 0.064 0.000 0.289 203 A C 0.492 178.076 177.584 0.000 0.000 1.675 203 A CA -0.217 51.821 52.037 0.001 0.000 1.372 203 A CB -0.664 18.336 19.000 -0.001 0.000 1.091 203 A HN 0.361 nan 8.150 nan 0.000 0.579 204 I N 2.343 122.913 120.570 0.001 0.000 2.928 204 I HA -0.073 4.136 4.170 0.064 0.000 0.301 204 I C 1.690 177.807 176.117 -0.000 0.000 1.049 204 I CA 0.284 61.585 61.300 0.000 0.000 2.558 204 I CB -0.410 37.590 38.000 0.001 0.000 1.646 204 I HN 0.608 nan 8.210 nan 0.000 1.158 205 G N 2.531 111.330 108.800 -0.001 0.000 2.708 205 G HA2 -0.160 3.838 3.960 0.064 0.000 0.210 205 G HA3 -0.160 3.838 3.960 0.064 0.000 0.210 205 G C 1.096 175.995 174.900 -0.002 0.000 1.141 205 G CA 0.143 45.242 45.100 -0.002 0.000 0.788 205 G HN 0.633 nan 8.290 nan 0.000 0.531 206 S N 0.325 116.024 115.700 -0.002 0.000 3.772 206 S HA 0.352 4.860 4.470 0.064 0.000 0.191 206 S C 1.236 175.835 174.600 -0.002 0.000 1.060 206 S CA 0.166 58.364 58.200 -0.002 0.000 1.051 206 S CB 0.373 63.572 63.200 -0.002 0.000 1.578 206 S HN 0.454 nan 8.310 nan 0.000 0.481 207 A N 1.450 124.269 122.820 -0.002 0.000 2.346 207 A HA 0.180 4.539 4.320 0.064 0.000 0.242 207 A C 0.191 177.774 177.584 -0.002 0.000 1.323 207 A CA -0.492 51.544 52.037 -0.002 0.000 0.940 207 A CB -0.342 18.657 19.000 -0.002 0.000 0.943 207 A HN 0.612 nan 8.150 nan 0.000 0.501 208 D N 1.801 122.200 120.400 -0.002 0.000 2.489 208 D HA 0.090 4.769 4.640 0.064 0.000 0.237 208 D C 0.798 177.096 176.300 -0.002 0.000 1.212 208 D CA 0.698 54.696 54.000 -0.002 0.000 1.058 208 D CB 0.148 40.946 40.800 -0.003 0.000 1.098 208 D HN 0.389 nan 8.370 nan 0.000 0.509 209 T N -2.216 112.337 114.554 -0.002 0.000 3.591 209 T HA 0.250 4.638 4.350 0.064 0.000 0.232 209 T C 0.398 175.096 174.700 -0.002 0.000 1.116 209 T CA -0.849 61.250 62.100 -0.002 0.000 1.063 209 T CB -0.605 68.262 68.868 -0.002 0.000 1.227 209 T HN 0.239 nan 8.240 nan 0.000 0.685 210 D N 0.659 121.058 120.400 -0.002 0.000 2.470 210 D HA 0.604 5.283 4.640 0.064 0.000 0.226 210 D C 0.658 176.957 176.300 -0.002 0.000 1.196 210 D CA 0.288 54.286 54.000 -0.002 0.000 0.979 210 D CB -0.707 nan 40.800 nan 0.000 1.059 210 D HN 1.155 nan 8.370 nan 0.000 0.515 211 R N 0.000 120.499 120.500 -0.002 0.000 2.786 211 R HA 0.000 4.378 4.340 0.064 0.000 0.208 211 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 211 R CB 0.000 nan 30.300 nan 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535