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 3nn2_1_B DATA FIRST_RESID 0 DATA SEQUENCE MADREKLLTE SGVYGTFATF QMDHDWWDLP GESRVISVAE VKGLVEQWSG DATA SEQUENCE KILVESYLLR GLSDHADLMF RVHARTLSDT QQFLSAFMGT RLGRHLTSGG DATA SEQUENCE LLHGVSKKPT YVAGFPESMK TELQVNGESG SRPYAIVIPI KKDAEWWALD DATA SEQUENCE QEARTALMQE HTQAALPYLK TVKRKLYHST GLDDVDFITY FETERLEDFH DATA SEQUENCE NLVRALQQVK EFRHNRRFGH PTLLGTMSPL DEILEKFAQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 1 A N 1.901 124.715 122.820 -0.011 0.000 1.929 1 A HA -0.013 4.307 4.320 0.001 0.000 0.216 1 A C 1.390 178.965 177.584 -0.015 0.000 1.176 1 A CA 2.170 54.200 52.037 -0.011 0.000 0.628 1 A CB -0.840 18.155 19.000 -0.008 0.000 0.816 1 A HN 1.011 nan 8.150 nan 0.000 0.444 2 D N -0.558 119.834 120.400 -0.015 0.000 2.123 2 D HA -0.221 4.420 4.640 0.001 0.000 0.196 2 D C 2.130 178.416 176.300 -0.024 0.000 0.992 2 D CA 1.557 55.548 54.000 -0.015 0.000 0.833 2 D CB -0.134 40.659 40.800 -0.012 0.000 0.954 2 D HN 0.430 nan 8.370 nan 0.000 0.455 3 R N 0.371 120.854 120.500 -0.028 0.000 2.097 3 R HA -0.192 4.149 4.340 0.001 0.000 0.236 3 R C 2.062 178.329 176.300 -0.056 0.000 1.135 3 R CA 1.590 57.665 56.100 -0.041 0.000 0.934 3 R CB -0.277 30.001 30.300 -0.036 0.000 0.846 3 R HN 0.184 nan 8.270 nan 0.000 0.431 4 E N 0.720 120.896 120.200 -0.041 0.000 2.160 4 E HA -0.177 4.173 4.350 0.001 0.000 0.195 4 E C 1.922 178.494 176.600 -0.047 0.000 0.991 4 E CA 1.183 57.559 56.400 -0.041 0.000 0.810 4 E CB 0.013 29.701 29.700 -0.022 0.000 0.742 4 E HN 0.399 nan 8.360 nan 0.000 0.466 5 K N 0.241 120.619 120.400 -0.037 0.000 2.002 5 K HA -0.093 4.228 4.320 0.001 0.000 0.209 5 K C 2.400 178.973 176.600 -0.045 0.000 1.048 5 K CA 0.904 57.172 56.287 -0.031 0.000 0.930 5 K CB -0.241 32.248 32.500 -0.018 0.000 0.714 5 K HN 0.112 nan 8.250 nan 0.000 0.438 6 L N 0.939 122.129 121.223 -0.054 0.000 2.079 6 L HA -0.201 4.139 4.340 0.001 0.000 0.210 6 L C 2.205 178.964 176.870 -0.185 0.000 1.081 6 L CA 1.076 55.877 54.840 -0.066 0.000 0.752 6 L CB -0.289 41.746 42.059 -0.039 0.000 0.896 6 L HN 0.205 nan 8.230 nan 0.000 0.433 7 L N -1.118 119.964 121.223 -0.235 0.000 2.418 7 L HA -0.066 4.275 4.340 0.001 0.000 0.218 7 L C 2.218 178.994 176.870 -0.157 0.000 1.125 7 L CA 1.243 55.891 54.840 -0.320 0.000 0.835 7 L CB -0.385 41.537 42.059 -0.229 0.000 0.953 7 L HN 0.441 nan 8.230 nan 0.000 0.454 8 T N -5.751 108.748 114.554 -0.092 0.000 2.964 8 T HA 0.151 4.501 4.350 0.001 0.000 0.250 8 T C 0.736 175.414 174.700 -0.037 0.000 0.982 8 T CA -0.406 61.664 62.100 -0.050 0.000 0.959 8 T CB 0.193 69.044 68.868 -0.029 0.000 1.141 8 T HN 0.071 nan 8.240 nan 0.000 0.494 9 E N 2.841 123.020 120.200 -0.034 0.000 2.390 9 E HA 0.383 4.734 4.350 0.001 0.000 0.261 9 E C 0.110 176.694 176.600 -0.027 0.000 1.076 9 E CA -0.268 56.117 56.400 -0.025 0.000 0.905 9 E CB 0.846 30.535 29.700 -0.018 0.000 0.984 9 E HN 0.573 nan 8.360 nan 0.000 0.427 10 S N 0.478 116.158 115.700 -0.033 0.000 2.603 10 S HA 0.434 4.904 4.470 0.001 0.000 0.268 10 S C 1.020 175.585 174.600 -0.059 0.000 1.317 10 S CA -0.139 58.032 58.200 -0.049 0.000 1.012 10 S CB 1.277 64.444 63.200 -0.055 0.000 0.926 10 S HN 0.866 nan 8.310 nan 0.000 0.539 11 G N -0.107 108.634 108.800 -0.099 0.000 2.148 11 G HA2 -0.199 3.761 3.960 0.001 0.000 0.254 11 G HA3 -0.199 3.761 3.960 0.001 0.000 0.254 11 G C -0.074 174.716 174.900 -0.183 0.000 0.981 11 G CA 0.058 45.071 45.100 -0.146 0.000 0.670 11 G HN 1.135 nan 8.290 nan 0.000 0.528 12 V N 0.523 120.364 119.914 -0.121 0.000 2.472 12 V HA 0.580 4.700 4.120 0.001 0.000 0.290 12 V C 0.181 176.239 176.094 -0.061 0.000 1.037 12 V CA -1.028 61.260 62.300 -0.020 0.000 0.908 12 V CB 1.232 33.114 31.823 0.098 0.000 0.985 12 V HN 0.216 nan 8.190 nan 0.000 0.454 13 Y N 2.033 122.414 120.300 0.134 0.000 2.313 13 Y HA 0.589 5.139 4.550 0.001 0.000 0.332 13 Y C 0.904 176.827 175.900 0.038 0.000 1.071 13 Y CA -0.045 58.120 58.100 0.108 0.000 1.169 13 Y CB 1.416 39.891 38.460 0.026 0.000 1.192 13 Y HN 0.710 nan 8.280 nan 0.000 0.487 14 G N 1.917 110.789 108.800 0.121 0.000 2.372 14 G HA2 0.530 4.491 3.960 0.001 0.000 0.323 14 G HA3 0.530 4.491 3.960 0.001 0.000 0.323 14 G C -0.921 173.750 174.900 -0.382 0.000 1.152 14 G CA -0.535 44.298 45.100 -0.445 0.000 0.906 14 G HN 0.489 nan 8.290 nan 0.000 0.460 15 T N 1.665 115.918 114.554 -0.501 0.000 2.841 15 T HA 0.495 4.846 4.350 0.001 0.000 0.283 15 T C -1.139 173.212 174.700 -0.581 0.000 1.000 15 T CA -0.131 61.819 62.100 -0.251 0.000 0.977 15 T CB 0.990 69.882 68.868 0.040 0.000 0.979 15 T HN 0.269 nan 8.240 nan 0.000 0.446 16 F N 2.187 121.986 119.950 -0.251 0.000 2.347 16 F HA 0.642 5.170 4.527 0.001 0.000 0.366 16 F C 0.415 176.104 175.800 -0.186 0.000 1.107 16 F CA -0.965 56.911 58.000 -0.207 0.000 1.058 16 F CB 1.114 39.971 39.000 -0.238 0.000 1.236 16 F HN 0.613 nan 8.300 nan 0.000 0.456 17 A N 2.615 125.427 122.820 -0.014 0.000 2.287 17 A HA 0.764 5.085 4.320 0.001 0.000 0.317 17 A C -0.269 177.133 177.584 -0.303 0.000 1.220 17 A CA -0.481 51.462 52.037 -0.156 0.000 0.835 17 A CB 0.665 19.686 19.000 0.034 0.000 1.180 17 A HN 0.585 nan 8.150 nan 0.000 0.500 18 T N 2.161 116.406 114.554 -0.514 0.000 2.888 18 T HA 0.742 5.092 4.350 0.001 0.000 0.284 18 T C -0.994 173.253 174.700 -0.754 0.000 1.017 18 T CA 0.153 62.006 62.100 -0.412 0.000 1.022 18 T CB 0.411 69.168 68.868 -0.186 0.000 1.013 18 T HN 0.388 nan 8.240 nan 0.000 0.465 19 F N 0.823 120.738 119.950 -0.058 0.000 2.613 19 F HA 0.513 5.041 4.527 0.001 0.000 0.310 19 F C 0.073 175.854 175.800 -0.032 0.000 1.085 19 F CA -1.068 56.897 58.000 -0.059 0.000 0.945 19 F CB 2.227 41.166 39.000 -0.102 0.000 1.298 19 F HN 0.301 nan 8.300 nan 0.000 0.455 20 Q N 2.079 121.982 119.800 0.172 0.000 2.333 20 Q HA 0.581 4.921 4.340 0.001 0.000 0.267 20 Q C -1.104 174.957 176.000 0.101 0.000 1.012 20 Q CA -1.231 54.663 55.803 0.151 0.000 0.824 20 Q CB 2.320 31.148 28.738 0.149 0.000 1.290 20 Q HN 0.711 nan 8.270 nan 0.000 0.449 21 M N 2.907 122.573 119.600 0.109 0.000 2.235 21 M HA 0.204 4.684 4.480 0.001 0.000 0.351 21 M C -1.031 175.374 176.300 0.176 0.000 1.178 21 M CA 0.143 55.434 55.300 -0.014 0.000 1.143 21 M CB 0.715 33.233 32.600 -0.136 0.000 1.530 21 M HN 0.443 nan 8.290 nan 0.000 0.461 22 D N 2.651 123.124 120.400 0.122 0.000 2.341 22 D HA 0.079 4.720 4.640 0.001 0.000 0.245 22 D C 0.923 177.479 176.300 0.428 0.000 1.106 22 D CA 0.183 54.313 54.000 0.217 0.000 0.905 22 D CB 0.400 41.292 40.800 0.154 0.000 1.202 22 D HN 0.718 nan 8.370 nan 0.000 0.426 23 H N 0.368 119.635 119.070 0.328 0.000 2.426 23 H HA -0.164 4.393 4.556 0.001 0.000 0.298 23 H C 1.083 176.659 175.328 0.413 0.000 1.107 23 H CA 1.158 57.463 56.048 0.428 0.000 1.298 23 H CB 0.385 30.311 29.762 0.273 0.000 1.377 23 H HN 0.446 nan 8.280 nan 0.000 0.519 24 D N 0.357 121.000 120.400 0.406 0.000 2.349 24 D HA -0.162 4.478 4.640 0.001 0.000 0.224 24 D C 1.902 178.349 176.300 0.245 0.000 1.029 24 D CA 0.098 54.279 54.000 0.301 0.000 0.879 24 D CB -0.921 40.022 40.800 0.238 0.000 0.906 24 D HN 0.570 nan 8.370 nan 0.000 0.528 25 W N 1.056 122.336 121.300 -0.032 0.000 2.363 25 W HA -0.177 4.484 4.660 0.001 0.000 0.296 25 W C 0.477 176.806 176.519 -0.316 0.000 1.212 25 W CA 0.784 57.907 57.345 -0.369 0.000 1.260 25 W CB -0.447 28.626 29.460 -0.645 0.000 1.131 25 W HN 0.056 nan 8.180 nan 0.000 0.530 26 W N 1.110 122.423 121.300 0.021 0.000 2.770 26 W HA 0.010 4.671 4.660 0.001 0.000 0.256 26 W C 1.756 178.200 176.519 -0.125 0.000 1.291 26 W CA 0.561 57.838 57.345 -0.113 0.000 1.396 26 W CB -1.086 28.410 29.460 0.059 0.000 1.114 26 W HN -0.204 nan 8.180 nan 0.000 0.637 27 D N 0.697 121.157 120.400 0.100 0.000 2.182 27 D HA -0.092 4.548 4.640 0.001 0.000 0.201 27 D C 0.795 177.057 176.300 -0.063 0.000 0.986 27 D CA 1.015 55.038 54.000 0.037 0.000 0.847 27 D CB -0.355 40.481 40.800 0.060 0.000 0.942 27 D HN -0.049 nan 8.370 nan 0.000 0.467 28 L N 1.919 123.024 121.223 -0.197 0.000 2.426 28 L HA 0.206 4.546 4.340 0.001 0.000 0.271 28 L C -1.843 174.886 176.870 -0.235 0.000 1.169 28 L CA -1.916 52.768 54.840 -0.261 0.000 0.836 28 L CB -0.414 41.365 42.059 -0.466 0.000 1.112 28 L HN -0.090 nan 8.230 nan 0.000 0.465 29 P HA 0.015 nan 4.420 nan 0.000 0.266 29 P C 0.805 178.008 177.300 -0.161 0.000 1.195 29 P CA -0.035 62.991 63.100 -0.124 0.000 0.768 29 P CB 0.518 32.166 31.700 -0.086 0.000 0.838 30 G N 2.245 110.978 108.800 -0.112 0.000 2.499 30 G HA2 -0.278 3.683 3.960 0.001 0.000 0.221 30 G HA3 -0.278 3.683 3.960 0.001 0.000 0.221 30 G C 1.329 176.183 174.900 -0.077 0.000 1.109 30 G CA 0.408 45.452 45.100 -0.094 0.000 0.749 30 G HN 0.654 nan 8.290 nan 0.000 0.568 31 E N 1.156 121.315 120.200 -0.068 0.000 2.017 31 E HA -0.194 4.156 4.350 0.001 0.000 0.193 31 E C 2.748 179.309 176.600 -0.064 0.000 0.997 31 E CA 1.726 58.097 56.400 -0.049 0.000 0.804 31 E CB -0.309 29.367 29.700 -0.040 0.000 0.757 31 E HN 0.506 nan 8.360 nan 0.000 0.448 32 S N 0.033 115.671 115.700 -0.103 0.000 2.423 32 S HA -0.082 4.389 4.470 0.001 0.000 0.231 32 S C 1.983 176.491 174.600 -0.153 0.000 1.014 32 S CA 0.637 58.769 58.200 -0.113 0.000 0.965 32 S CB -0.244 62.876 63.200 -0.133 0.000 0.785 32 S HN 0.223 nan 8.310 nan 0.000 0.495 33 R N 0.274 120.624 120.500 -0.251 0.000 2.093 33 R HA 0.119 4.460 4.340 0.001 0.000 0.224 33 R C 2.320 178.630 176.300 0.016 0.000 1.101 33 R CA 1.136 57.065 56.100 -0.285 0.000 0.979 33 R CB -0.713 29.247 30.300 -0.565 0.000 0.877 33 R HN 0.324 nan 8.270 nan 0.000 0.441 34 V N 1.333 121.250 119.914 0.004 0.000 2.332 34 V HA -0.254 3.866 4.120 0.001 0.000 0.248 34 V C 2.115 178.246 176.094 0.062 0.000 1.055 34 V CA 1.679 64.011 62.300 0.054 0.000 1.038 34 V CB -0.293 31.549 31.823 0.032 0.000 0.651 34 V HN 0.226 nan 8.190 nan 0.000 0.450 35 I N -0.493 120.098 120.570 0.035 0.000 2.500 35 I HA -0.115 4.056 4.170 0.001 0.000 0.252 35 I C 2.478 178.634 176.117 0.064 0.000 1.142 35 I CA 1.342 62.666 61.300 0.041 0.000 1.451 35 I CB -0.234 37.777 38.000 0.019 0.000 1.093 35 I HN 0.205 nan 8.210 nan 0.000 0.430 36 S N -0.251 115.498 115.700 0.081 0.000 2.370 36 S HA -0.183 4.288 4.470 0.001 0.000 0.226 36 S C 2.126 176.814 174.600 0.147 0.000 1.033 36 S CA 1.655 59.937 58.200 0.136 0.000 1.011 36 S CB -0.570 62.792 63.200 0.270 0.000 0.852 36 S HN 0.345 nan 8.310 nan 0.000 0.457 37 V N 1.926 121.949 119.914 0.182 0.000 2.343 37 V HA -0.193 3.927 4.120 0.001 0.000 0.247 37 V C 2.628 178.796 176.094 0.123 0.000 1.051 37 V CA 1.648 64.044 62.300 0.160 0.000 1.036 37 V CB -1.173 30.762 31.823 0.187 0.000 0.654 37 V HN 0.559 nan 8.190 nan 0.000 0.451 38 A N -0.711 122.169 122.820 0.101 0.000 2.019 38 A HA -0.255 4.066 4.320 0.001 0.000 0.219 38 A C 2.283 179.916 177.584 0.083 0.000 1.164 38 A CA 1.866 53.953 52.037 0.083 0.000 0.644 38 A CB -0.434 18.604 19.000 0.064 0.000 0.805 38 A HN 0.638 nan 8.150 nan 0.000 0.449 39 E N -0.115 120.133 120.200 0.081 0.000 2.072 39 E HA -0.118 4.233 4.350 0.001 0.000 0.191 39 E C 1.868 178.530 176.600 0.103 0.000 0.985 39 E CA 1.387 57.832 56.400 0.075 0.000 0.801 39 E CB -0.079 29.653 29.700 0.053 0.000 0.750 39 E HN 0.346 nan 8.360 nan 0.000 0.452 40 V N 1.620 121.606 119.914 0.121 0.000 2.295 40 V HA -0.259 3.862 4.120 0.001 0.000 0.246 40 V C 2.392 178.601 176.094 0.192 0.000 1.049 40 V CA 1.864 64.282 62.300 0.196 0.000 1.024 40 V CB -0.509 31.465 31.823 0.252 0.000 0.648 40 V HN 0.237 nan 8.190 nan 0.000 0.447 41 K N 0.152 120.640 120.400 0.147 0.000 2.052 41 K HA -0.250 4.070 4.320 0.001 0.000 0.215 41 K C 2.239 178.906 176.600 0.112 0.000 1.053 41 K CA 1.948 58.304 56.287 0.116 0.000 0.934 41 K CB -0.931 31.625 32.500 0.093 0.000 0.717 41 K HN 0.573 nan 8.250 nan 0.000 0.450 42 G N 1.630 110.493 108.800 0.106 0.000 2.476 42 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 42 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 42 G C 1.451 176.433 174.900 0.138 0.000 1.164 42 G CA 0.945 46.104 45.100 0.098 0.000 0.768 42 G HN 0.223 nan 8.290 nan 0.000 0.560 43 L N 0.704 122.044 121.223 0.194 0.000 2.046 43 L HA -0.019 4.322 4.340 0.001 0.000 0.208 43 L C 2.959 180.074 176.870 0.408 0.000 1.077 43 L CA 1.457 56.487 54.840 0.316 0.000 0.747 43 L CB -0.499 41.755 42.059 0.326 0.000 0.896 43 L HN 0.094 nan 8.230 nan 0.000 0.432 44 V N -0.317 119.774 119.914 0.294 0.000 2.343 44 V HA -0.298 3.823 4.120 0.001 0.000 0.247 44 V C 2.511 178.661 176.094 0.093 0.000 1.051 44 V CA 2.077 64.466 62.300 0.149 0.000 1.036 44 V CB -0.659 31.174 31.823 0.017 0.000 0.654 44 V HN 0.500 nan 8.190 nan 0.000 0.451 45 E N -0.271 119.980 120.200 0.085 0.000 2.051 45 E HA -0.308 4.042 4.350 0.001 0.000 0.192 45 E C 2.323 178.945 176.600 0.037 0.000 0.991 45 E CA 1.507 57.934 56.400 0.044 0.000 0.799 45 E CB -0.208 29.514 29.700 0.036 0.000 0.748 45 E HN 0.656 nan 8.360 nan 0.000 0.449 46 Q N -0.231 119.603 119.800 0.057 0.000 2.152 46 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 46 Q C 1.260 177.189 176.000 -0.119 0.000 0.985 46 Q CA 1.618 57.404 55.803 -0.028 0.000 0.863 46 Q CB -0.129 28.606 28.738 -0.004 0.000 0.904 46 Q HN 0.387 nan 8.270 nan 0.000 0.422 47 W N 0.241 121.530 121.300 -0.018 0.000 3.256 47 W HA 0.086 4.746 4.660 0.001 0.000 0.269 47 W C 2.291 178.737 176.519 -0.121 0.000 1.310 47 W CA 0.613 57.919 57.345 -0.064 0.000 1.673 47 W CB 0.332 29.734 29.460 -0.097 0.000 1.115 47 W HN 0.264 nan 8.180 nan 0.000 0.686 48 S N -1.109 114.621 115.700 0.051 0.000 2.469 48 S HA -0.072 4.399 4.470 0.001 0.000 0.238 48 S C 1.986 176.581 174.600 -0.009 0.000 0.998 48 S CA 1.176 59.374 58.200 -0.004 0.000 0.957 48 S CB -0.700 62.489 63.200 -0.018 0.000 0.764 48 S HN 0.242 nan 8.310 nan 0.000 0.514 49 G N 1.216 110.006 108.800 -0.018 0.000 2.511 49 G HA2 0.047 4.007 3.960 0.001 0.000 0.217 49 G HA3 0.047 4.007 3.960 0.001 0.000 0.217 49 G C 1.557 176.459 174.900 0.004 0.000 1.133 49 G CA 0.249 45.335 45.100 -0.024 0.000 0.792 49 G HN 0.560 nan 8.290 nan 0.000 0.539 50 K N -0.759 119.672 120.400 0.050 0.000 2.387 50 K HA 0.310 4.630 4.320 0.001 0.000 0.197 50 K C 0.653 177.314 176.600 0.101 0.000 1.127 50 K CA 0.156 56.504 56.287 0.101 0.000 0.950 50 K CB 0.691 33.311 32.500 0.199 0.000 1.017 50 K HN 0.482 nan 8.250 nan 0.000 0.519 51 I N -1.550 119.066 120.570 0.076 0.000 2.969 51 I HA 0.453 4.624 4.170 0.001 0.000 0.307 51 I C -1.367 174.700 176.117 -0.085 0.000 1.149 51 I CA -1.490 59.799 61.300 -0.017 0.000 1.008 51 I CB 1.855 39.784 38.000 -0.118 0.000 1.232 51 I HN -0.272 nan 8.210 nan 0.000 0.435 52 L N 4.943 126.117 121.223 -0.081 0.000 2.282 52 L HA 0.679 5.020 4.340 0.001 0.000 0.288 52 L C -1.024 175.735 176.870 -0.186 0.000 1.033 52 L CA -0.313 54.470 54.840 -0.095 0.000 0.807 52 L CB 1.592 43.643 42.059 -0.013 0.000 1.209 52 L HN 0.523 nan 8.230 nan 0.000 0.423 53 V N 4.945 124.693 119.914 -0.276 0.000 2.409 53 V HA 0.538 4.658 4.120 0.001 0.000 0.291 53 V C -0.277 175.691 176.094 -0.209 0.000 1.020 53 V CA -0.647 61.425 62.300 -0.380 0.000 0.848 53 V CB 1.427 32.821 31.823 -0.716 0.000 0.990 53 V HN 0.790 nan 8.190 nan 0.000 0.430 54 E N 2.250 122.397 120.200 -0.088 0.000 2.256 54 E HA 0.714 5.064 4.350 0.001 0.000 0.267 54 E C -0.764 175.884 176.600 0.079 0.000 0.892 54 E CA -0.565 55.812 56.400 -0.038 0.000 0.775 54 E CB 2.384 32.078 29.700 -0.009 0.000 1.207 54 E HN 0.784 nan 8.360 nan 0.000 0.420 55 S N 1.130 116.781 115.700 -0.082 0.000 2.566 55 S HA 0.677 5.148 4.470 0.001 0.000 0.298 55 S C -1.224 173.208 174.600 -0.280 0.000 1.083 55 S CA -0.774 57.483 58.200 0.095 0.000 0.978 55 S CB 0.795 64.136 63.200 0.236 0.000 1.073 55 S HN 0.430 nan 8.310 nan 0.000 0.491 56 Y N 0.342 120.741 120.300 0.165 0.000 2.470 56 Y HA 0.547 5.098 4.550 0.001 0.000 0.341 56 Y C -0.765 175.218 175.900 0.138 0.000 1.021 56 Y CA -1.105 57.086 58.100 0.150 0.000 1.025 56 Y CB 1.579 40.142 38.460 0.171 0.000 1.266 56 Y HN 0.711 nan 8.280 nan 0.000 0.448 57 L N 3.743 125.122 121.223 0.261 0.000 2.261 57 L HA 0.351 4.691 4.340 0.001 0.000 0.289 57 L C -0.416 176.581 176.870 0.211 0.000 1.059 57 L CA 0.172 55.148 54.840 0.226 0.000 0.816 57 L CB 0.501 42.656 42.059 0.160 0.000 1.191 57 L HN 0.796 nan 8.230 nan 0.000 0.431 58 L N 3.592 124.938 121.223 0.204 0.000 2.556 58 L HA 0.322 4.662 4.340 0.001 0.000 0.226 58 L C 1.055 178.007 176.870 0.136 0.000 1.089 58 L CA 0.275 55.210 54.840 0.159 0.000 0.864 58 L CB -0.465 41.677 42.059 0.137 0.000 1.067 58 L HN 0.571 nan 8.230 nan 0.000 0.477 59 R N 0.201 120.797 120.500 0.160 0.000 2.480 59 R HA 0.253 4.594 4.340 0.001 0.000 0.303 59 R C 1.204 177.549 176.300 0.076 0.000 0.985 59 R CA 1.130 57.308 56.100 0.131 0.000 1.051 59 R CB -0.111 30.275 30.300 0.143 0.000 0.935 59 R HN 0.369 nan 8.270 nan 0.000 0.410 60 G N 3.209 112.040 108.800 0.051 0.000 2.179 60 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 60 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 60 G C 0.394 175.313 174.900 0.033 0.000 0.977 60 G CA 0.392 45.508 45.100 0.026 0.000 0.641 60 G HN 0.578 nan 8.290 nan 0.000 0.533 61 L N -0.417 120.836 121.223 0.050 0.000 2.694 61 L HA 0.341 4.681 4.340 0.001 0.000 0.228 61 L C 0.855 177.744 176.870 0.031 0.000 1.048 61 L CA 0.627 55.494 54.840 0.046 0.000 0.887 61 L CB 0.586 42.693 42.059 0.079 0.000 1.265 61 L HN 0.154 nan 8.230 nan 0.000 0.492 62 S N 0.180 115.905 115.700 0.041 0.000 2.454 62 S HA 0.232 4.702 4.470 0.001 0.000 0.306 62 S C -0.732 173.882 174.600 0.022 0.000 1.100 62 S CA -0.604 57.616 58.200 0.032 0.000 1.087 62 S CB 1.937 65.163 63.200 0.043 0.000 1.019 62 S HN 0.038 nan 8.310 nan 0.000 0.480 63 D N 1.213 121.615 120.400 0.004 0.000 2.493 63 D HA 0.055 4.695 4.640 0.001 0.000 0.240 63 D C 0.239 176.551 176.300 0.021 0.000 1.142 63 D CA 0.950 54.910 54.000 -0.067 0.000 0.872 63 D CB 0.007 40.791 40.800 -0.027 0.000 1.173 63 D HN 0.752 nan 8.370 nan 0.000 0.467 64 H N 0.132 119.240 119.070 0.062 0.000 2.791 64 H HA -0.113 4.444 4.556 0.001 0.000 0.302 64 H C -0.668 174.700 175.328 0.066 0.000 1.198 64 H CA 0.834 56.923 56.048 0.068 0.000 1.145 64 H CB -1.373 28.417 29.762 0.047 0.000 1.385 64 H HN 0.407 nan 8.280 nan 0.000 0.409 65 A N -0.224 122.684 122.820 0.147 0.000 2.488 65 A HA 0.495 4.816 4.320 0.001 0.000 0.298 65 A C 0.075 177.755 177.584 0.161 0.000 1.044 65 A CA -0.555 51.562 52.037 0.133 0.000 0.693 65 A CB 1.496 20.549 19.000 0.089 0.000 1.272 65 A HN 0.162 nan 8.150 nan 0.000 0.402 66 D N 0.327 120.848 120.400 0.201 0.000 2.463 66 D HA 0.198 4.839 4.640 0.001 0.000 0.237 66 D C -0.144 176.331 176.300 0.291 0.000 1.013 66 D CA 0.847 55.025 54.000 0.297 0.000 0.910 66 D CB 0.692 41.755 40.800 0.437 0.000 1.080 66 D HN 0.379 nan 8.370 nan 0.000 0.498 67 L N 0.408 121.739 121.223 0.180 0.000 2.422 67 L HA 0.523 4.864 4.340 0.001 0.000 0.264 67 L C -1.625 175.293 176.870 0.081 0.000 0.984 67 L CA -0.538 54.364 54.840 0.104 0.000 0.819 67 L CB 2.602 44.603 42.059 -0.096 0.000 1.330 67 L HN -0.202 nan 8.230 nan 0.000 0.410 68 M N 3.387 123.042 119.600 0.093 0.000 2.464 68 M HA 0.600 5.081 4.480 0.001 0.000 0.308 68 M C -1.798 174.611 176.300 0.182 0.000 1.127 68 M CA -0.423 54.940 55.300 0.105 0.000 0.913 68 M CB 1.694 34.372 32.600 0.129 0.000 1.689 68 M HN 0.520 nan 8.290 nan 0.000 0.445 69 F N 2.657 122.733 119.950 0.211 0.000 2.443 69 F HA 0.565 5.093 4.527 0.001 0.000 0.335 69 F C 0.049 175.843 175.800 -0.010 0.000 1.104 69 F CA -0.756 57.323 58.000 0.131 0.000 1.013 69 F CB 1.396 40.423 39.000 0.045 0.000 1.136 69 F HN 0.500 nan 8.300 nan 0.000 0.470 70 R N 2.663 123.281 120.500 0.196 0.000 2.265 70 R HA 0.703 5.044 4.340 0.001 0.000 0.328 70 R C -1.889 174.233 176.300 -0.296 0.000 0.969 70 R CA -0.366 55.537 56.100 -0.327 0.000 0.832 70 R CB 0.984 31.085 30.300 -0.331 0.000 1.139 70 R HN 0.521 nan 8.270 nan 0.000 0.457 71 V N 4.482 124.117 119.914 -0.464 0.000 2.448 71 V HA 0.326 4.446 4.120 0.001 0.000 0.295 71 V C -0.775 175.034 176.094 -0.474 0.000 1.025 71 V CA -0.908 61.176 62.300 -0.360 0.000 0.859 71 V CB 1.542 33.205 31.823 -0.267 0.000 0.988 71 V HN 0.808 nan 8.190 nan 0.000 0.431 72 H N 2.399 121.376 119.070 -0.156 0.000 2.459 72 H HA 0.853 5.410 4.556 0.001 0.000 0.332 72 H C 0.072 175.381 175.328 -0.031 0.000 1.094 72 H CA 0.202 56.215 56.048 -0.058 0.000 1.224 72 H CB 1.799 31.544 29.762 -0.028 0.000 1.449 72 H HN 0.977 nan 8.280 nan 0.000 0.484 73 A N 2.186 125.081 122.820 0.124 0.000 2.572 73 A HA 0.410 4.730 4.320 0.001 0.000 0.295 73 A C 0.401 178.105 177.584 0.201 0.000 1.072 73 A CA -0.917 51.189 52.037 0.115 0.000 0.691 73 A CB 1.497 20.525 19.000 0.047 0.000 1.291 73 A HN 0.850 nan 8.150 nan 0.000 0.404 74 R N -0.128 120.471 120.500 0.164 0.000 2.240 74 R HA 0.101 4.441 4.340 0.001 0.000 0.203 74 R C -0.416 176.030 176.300 0.244 0.000 1.011 74 R CA 1.095 57.311 56.100 0.194 0.000 1.007 74 R CB 0.172 30.541 30.300 0.116 0.000 0.911 74 R HN 0.656 nan 8.270 nan 0.000 0.468 75 T N 0.288 114.922 114.554 0.133 0.000 2.921 75 T HA 0.257 4.608 4.350 0.001 0.000 0.297 75 T C 0.876 175.482 174.700 -0.156 0.000 1.013 75 T CA -0.596 61.495 62.100 -0.014 0.000 0.990 75 T CB 2.503 71.373 68.868 0.005 0.000 1.023 75 T HN -0.049 nan 8.240 nan 0.000 0.447 76 L N 1.798 122.755 121.223 -0.444 0.000 2.265 76 L HA -0.115 4.226 4.340 0.001 0.000 0.215 76 L C 2.704 179.428 176.870 -0.243 0.000 1.117 76 L CA 1.277 55.863 54.840 -0.424 0.000 0.782 76 L CB -0.324 41.348 42.059 -0.644 0.000 0.914 76 L HN 0.793 nan 8.230 nan 0.000 0.441 77 S N -1.502 114.096 115.700 -0.170 0.000 2.402 77 S HA -0.175 4.295 4.470 0.001 0.000 0.229 77 S C 1.485 176.066 174.600 -0.032 0.000 1.021 77 S CA 1.019 59.167 58.200 -0.086 0.000 0.974 77 S CB -0.265 62.908 63.200 -0.046 0.000 0.800 77 S HN 0.366 nan 8.310 nan 0.000 0.484 78 D N 1.944 122.342 120.400 -0.003 0.000 2.097 78 D HA -0.038 4.602 4.640 0.001 0.000 0.195 78 D C 2.073 178.273 176.300 -0.166 0.000 0.989 78 D CA 1.719 55.751 54.000 0.054 0.000 0.827 78 D CB -0.905 39.989 40.800 0.155 0.000 0.966 78 D HN 0.431 nan 8.370 nan 0.000 0.456 79 T N 0.703 115.175 114.554 -0.137 0.000 2.746 79 T HA -0.205 4.146 4.350 0.001 0.000 0.267 79 T C 1.876 176.511 174.700 -0.108 0.000 1.039 79 T CA 1.433 63.454 62.100 -0.132 0.000 1.142 79 T CB -0.212 68.603 68.868 -0.089 0.000 0.866 79 T HN 0.253 nan 8.240 nan 0.000 0.444 80 Q N 0.795 120.531 119.800 -0.107 0.000 2.061 80 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 80 Q C 2.330 178.275 176.000 -0.092 0.000 0.984 80 Q CA 1.673 57.432 55.803 -0.074 0.000 0.846 80 Q CB -0.142 28.556 28.738 -0.068 0.000 0.902 80 Q HN 0.584 nan 8.270 nan 0.000 0.421 81 Q N -0.650 119.083 119.800 -0.111 0.000 2.084 81 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 81 Q C 1.873 177.709 176.000 -0.274 0.000 0.978 81 Q CA 1.481 57.238 55.803 -0.076 0.000 0.844 81 Q CB -0.218 28.605 28.738 0.141 0.000 0.898 81 Q HN 0.427 nan 8.270 nan 0.000 0.426 82 F N 1.144 120.586 119.950 -0.846 0.000 2.075 82 F HA -0.196 4.332 4.527 0.001 0.000 0.297 82 F C 1.713 177.297 175.800 -0.360 0.000 1.113 82 F CA 1.369 58.775 58.000 -0.990 0.000 1.218 82 F CB -0.253 38.034 39.000 -1.189 0.000 0.984 82 F HN -0.044 nan 8.300 nan 0.000 0.472 83 L N -0.672 120.323 121.223 -0.380 0.000 2.083 83 L HA -0.212 4.128 4.340 0.001 0.000 0.209 83 L C 2.776 179.570 176.870 -0.127 0.000 1.083 83 L CA 1.483 56.185 54.840 -0.230 0.000 0.752 83 L CB -1.007 41.089 42.059 0.063 0.000 0.899 83 L HN 0.270 nan 8.230 nan 0.000 0.433 84 S N -0.268 115.366 115.700 -0.110 0.000 2.356 84 S HA -0.198 4.272 4.470 0.001 0.000 0.223 84 S C 2.136 176.681 174.600 -0.091 0.000 1.032 84 S CA 1.341 59.503 58.200 -0.064 0.000 1.005 84 S CB -0.081 63.099 63.200 -0.034 0.000 0.867 84 S HN 0.448 nan 8.310 nan 0.000 0.449 85 A N 0.595 123.346 122.820 -0.116 0.000 1.902 85 A HA -0.010 4.311 4.320 0.001 0.000 0.217 85 A C 1.989 179.486 177.584 -0.145 0.000 1.181 85 A CA 1.655 53.646 52.037 -0.076 0.000 0.623 85 A CB -1.109 17.918 19.000 0.044 0.000 0.818 85 A HN 0.682 nan 8.150 nan 0.000 0.443 86 F N 0.333 120.010 119.950 -0.457 0.000 2.126 86 F HA -0.161 4.366 4.527 0.001 0.000 0.299 86 F C 2.163 177.775 175.800 -0.315 0.000 1.096 86 F CA 2.059 59.783 58.000 -0.460 0.000 1.255 86 F CB -0.291 38.262 39.000 -0.744 0.000 0.997 86 F HN 0.152 nan 8.300 nan 0.000 0.479 87 M N -0.331 119.057 119.600 -0.353 0.000 2.460 87 M HA -0.031 4.449 4.480 0.001 0.000 0.263 87 M C 2.073 178.195 176.300 -0.297 0.000 1.071 87 M CA 1.226 56.305 55.300 -0.368 0.000 1.096 87 M CB -0.671 31.875 32.600 -0.090 0.000 1.408 87 M HN 0.338 nan 8.290 nan 0.000 0.463 88 G N -0.074 108.590 108.800 -0.228 0.000 2.939 88 G HA2 -0.002 3.959 3.960 0.001 0.000 0.210 88 G HA3 -0.002 3.959 3.960 0.001 0.000 0.210 88 G C 0.709 175.517 174.900 -0.154 0.000 1.160 88 G CA 0.184 45.191 45.100 -0.154 0.000 0.770 88 G HN 0.470 nan 8.290 nan 0.000 0.543 89 T N -1.046 113.375 114.554 -0.223 0.000 2.795 89 T HA 0.145 4.495 4.350 0.001 0.000 0.314 89 T C 1.761 176.376 174.700 -0.142 0.000 1.069 89 T CA 0.061 62.058 62.100 -0.172 0.000 1.071 89 T CB 1.067 69.803 68.868 -0.220 0.000 0.988 89 T HN 0.440 nan 8.240 nan 0.000 0.543 90 R N 0.843 121.317 120.500 -0.042 0.000 2.081 90 R HA -0.018 4.323 4.340 0.001 0.000 0.235 90 R C 2.525 178.903 176.300 0.129 0.000 1.131 90 R CA 1.230 57.371 56.100 0.068 0.000 0.960 90 R CB -0.902 29.456 30.300 0.098 0.000 0.856 90 R HN 0.600 nan 8.270 nan 0.000 0.436 91 L N 1.247 122.454 121.223 -0.028 0.000 2.017 91 L HA -0.030 4.310 4.340 0.001 0.000 0.208 91 L C 2.498 179.100 176.870 -0.448 0.000 1.073 91 L CA 1.868 56.550 54.840 -0.264 0.000 0.745 91 L CB -0.706 41.110 42.059 -0.405 0.000 0.894 91 L HN 0.401 nan 8.230 nan 0.000 0.432 92 G N -0.685 107.746 108.800 -0.614 0.000 2.442 92 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 92 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 92 G C 1.615 176.262 174.900 -0.422 0.000 1.141 92 G CA 0.641 45.255 45.100 -0.810 0.000 0.763 92 G HN 0.356 nan 8.290 nan 0.000 0.554 93 R N -0.726 119.625 120.500 -0.248 0.000 2.193 93 R HA -0.037 4.304 4.340 0.001 0.000 0.229 93 R C 1.384 177.545 176.300 -0.232 0.000 1.110 93 R CA 0.995 56.978 56.100 -0.194 0.000 0.988 93 R CB -0.182 30.026 30.300 -0.152 0.000 0.871 93 R HN 0.470 nan 8.270 nan 0.000 0.458 94 H N -0.751 118.219 119.070 -0.168 0.000 2.517 94 H HA 0.243 4.800 4.556 0.001 0.000 0.282 94 H C -0.238 174.964 175.328 -0.211 0.000 1.023 94 H CA -0.039 55.939 56.048 -0.116 0.000 1.169 94 H CB 0.233 30.007 29.762 0.021 0.000 1.454 94 H HN -0.058 nan 8.280 nan 0.000 0.556 95 L N 0.175 121.293 121.223 -0.174 0.000 2.344 95 L HA 0.382 4.723 4.340 0.001 0.000 0.272 95 L C 0.092 176.952 176.870 -0.016 0.000 1.035 95 L CA -0.672 54.083 54.840 -0.141 0.000 0.807 95 L CB 1.806 43.722 42.059 -0.239 0.000 1.237 95 L HN -0.009 nan 8.230 nan 0.000 0.442 96 T N 0.850 115.438 114.554 0.055 0.000 2.756 96 T HA 0.140 4.491 4.350 0.001 0.000 0.290 96 T C 0.116 174.891 174.700 0.124 0.000 0.985 96 T CA -0.297 61.843 62.100 0.066 0.000 0.955 96 T CB 1.184 70.073 68.868 0.037 0.000 0.930 96 T HN 0.634 nan 8.240 nan 0.000 0.451 97 S N 3.172 118.946 115.700 0.123 0.000 2.561 97 S HA 0.340 4.810 4.470 0.001 0.000 0.294 97 S C 0.975 175.511 174.600 -0.106 0.000 1.294 97 S CA 0.303 58.497 58.200 -0.011 0.000 1.055 97 S CB 0.145 63.335 63.200 -0.016 0.000 0.819 97 S HN 0.870 nan 8.310 nan 0.000 0.503 98 G N 3.235 111.886 108.800 -0.247 0.000 3.407 98 G HA2 0.648 4.608 3.960 0.001 0.000 0.187 98 G HA3 0.648 4.608 3.960 0.001 0.000 0.187 98 G C 0.392 175.171 174.900 -0.202 0.000 1.262 98 G CA -0.224 44.774 45.100 -0.171 0.000 0.808 98 G HN 1.094 nan 8.290 nan 0.000 0.687 99 G N -1.014 107.676 108.800 -0.183 0.000 2.594 99 G HA2 0.462 4.423 3.960 0.001 0.000 0.243 99 G HA3 0.462 4.423 3.960 0.001 0.000 0.243 99 G C -1.247 173.524 174.900 -0.216 0.000 1.229 99 G CA 0.090 45.092 45.100 -0.165 0.000 0.843 99 G HN 0.765 nan 8.290 nan 0.000 0.578 100 L N 1.076 122.185 121.223 -0.190 0.000 2.541 100 L HA 0.584 4.924 4.340 0.001 0.000 0.266 100 L C -0.967 175.706 176.870 -0.328 0.000 0.966 100 L CA -0.357 54.336 54.840 -0.245 0.000 0.871 100 L CB 1.465 43.403 42.059 -0.202 0.000 1.232 100 L HN 0.458 nan 8.230 nan 0.000 0.408 101 L N 4.556 125.563 121.223 -0.360 0.000 2.401 101 L HA 0.678 5.019 4.340 0.001 0.000 0.266 101 L C -0.985 175.652 176.870 -0.388 0.000 0.991 101 L CA -0.825 53.817 54.840 -0.331 0.000 0.818 101 L CB 2.279 44.251 42.059 -0.145 0.000 1.321 101 L HN 0.524 nan 8.230 nan 0.000 0.413 102 H N 0.956 120.058 119.070 0.054 0.000 2.768 102 H HA 0.791 5.347 4.556 0.001 0.000 0.371 102 H C -0.475 174.927 175.328 0.123 0.000 1.151 102 H CA -0.786 55.305 56.048 0.072 0.000 1.165 102 H CB 2.504 32.303 29.762 0.062 0.000 1.722 102 H HN 0.764 nan 8.280 nan 0.000 0.543 103 G N 0.142 109.125 108.800 0.305 0.000 2.684 103 G HA2 0.436 4.396 3.960 0.001 0.000 0.290 103 G HA3 0.436 4.396 3.960 0.001 0.000 0.290 103 G C -1.590 173.536 174.900 0.376 0.000 1.425 103 G CA -0.479 44.828 45.100 0.344 0.000 0.822 103 G HN 0.467 nan 8.290 nan 0.000 0.482 104 V N 0.529 120.605 119.914 0.270 0.000 2.581 104 V HA 0.723 4.843 4.120 0.001 0.000 0.303 104 V C 0.561 176.748 176.094 0.156 0.000 1.041 104 V CA -0.304 62.016 62.300 0.032 0.000 0.907 104 V CB 1.855 33.509 31.823 -0.283 0.000 0.994 104 V HN 1.295 nan 8.190 nan 0.000 0.442 105 S N 6.325 122.063 115.700 0.063 0.000 2.565 105 S HA 0.555 5.026 4.470 0.001 0.000 0.276 105 S C -0.518 174.061 174.600 -0.035 0.000 1.326 105 S CA -0.525 57.690 58.200 0.026 0.000 1.045 105 S CB 0.733 63.919 63.200 -0.024 0.000 0.918 105 S HN 0.746 nan 8.310 nan 0.000 0.505 106 K N 1.222 121.599 120.400 -0.038 0.000 2.469 106 K HA 0.354 4.674 4.320 0.001 0.000 0.254 106 K C -0.792 175.759 176.600 -0.082 0.000 0.939 106 K CA -0.931 55.264 56.287 -0.153 0.000 0.812 106 K CB 2.125 34.350 32.500 -0.459 0.000 1.301 106 K HN 0.576 nan 8.250 nan 0.000 0.433 107 K N 2.025 122.373 120.400 -0.087 0.000 2.436 107 K HA 0.110 4.430 4.320 0.001 0.000 0.275 107 K C -2.269 174.294 176.600 -0.061 0.000 0.999 107 K CA -1.301 54.951 56.287 -0.059 0.000 0.980 107 K CB -0.200 32.263 32.500 -0.062 0.000 0.919 107 K HN 0.281 nan 8.250 nan 0.000 0.484 108 P HA 0.016 nan 4.420 nan 0.000 0.268 108 P C 0.160 177.390 177.300 -0.116 0.000 1.205 108 P CA -0.028 63.055 63.100 -0.028 0.000 0.771 108 P CB 0.682 32.373 31.700 -0.014 0.000 0.858 109 T N 0.611 115.052 114.554 -0.188 0.000 3.009 109 T HA -0.024 4.327 4.350 0.001 0.000 0.258 109 T C 0.789 175.198 174.700 -0.486 0.000 1.063 109 T CA 1.492 63.349 62.100 -0.405 0.000 1.139 109 T CB -0.397 68.081 68.868 -0.651 0.000 0.890 109 T HN 0.390 nan 8.240 nan 0.000 0.471 110 Y N -0.090 120.123 120.300 -0.144 0.000 2.535 110 Y HA 0.313 4.864 4.550 0.001 0.000 0.266 110 Y C 2.267 177.703 175.900 -0.774 0.000 1.088 110 Y CA -0.673 57.251 58.100 -0.294 0.000 1.285 110 Y CB -0.449 37.927 38.460 -0.140 0.000 1.166 110 Y HN -0.077 nan 8.280 nan 0.000 0.525 111 V N 0.438 119.958 119.914 -0.657 0.000 2.380 111 V HA -0.358 3.762 4.120 0.001 0.000 0.251 111 V C 2.500 178.290 176.094 -0.507 0.000 1.063 111 V CA 1.943 63.700 62.300 -0.905 0.000 1.055 111 V CB -1.231 30.419 31.823 -0.289 0.000 0.657 111 V HN 0.456 nan 8.190 nan 0.000 0.455 112 A N 0.287 122.943 122.820 -0.273 0.000 2.076 112 A HA -0.078 4.243 4.320 0.001 0.000 0.220 112 A C 2.194 179.732 177.584 -0.075 0.000 1.160 112 A CA 1.728 53.691 52.037 -0.124 0.000 0.653 112 A CB -0.738 18.209 19.000 -0.088 0.000 0.801 112 A HN 0.585 nan 8.150 nan 0.000 0.455 113 G N -1.889 106.845 108.800 -0.110 0.000 3.042 113 G HA2 0.363 4.324 3.960 0.001 0.000 0.212 113 G HA3 0.363 4.324 3.960 0.001 0.000 0.212 113 G C 0.156 175.199 174.900 0.238 0.000 1.166 113 G CA -0.357 44.774 45.100 0.052 0.000 0.767 113 G HN 0.218 nan 8.290 nan 0.000 0.546 114 F N 0.797 120.790 119.950 0.071 0.000 2.370 114 F HA 0.445 4.973 4.527 0.001 0.000 0.319 114 F C -1.807 174.020 175.800 0.045 0.000 1.129 114 F CA -3.659 54.377 58.000 0.060 0.000 1.109 114 F CB 0.313 39.354 39.000 0.070 0.000 1.262 114 F HN -0.175 nan 8.300 nan 0.000 0.534 115 P HA 0.039 nan 4.420 nan 0.000 0.268 115 P C 0.659 178.033 177.300 0.124 0.000 1.208 115 P CA 0.047 63.221 63.100 0.124 0.000 0.777 115 P CB 0.662 32.401 31.700 0.066 0.000 0.875 116 E N 1.046 121.297 120.200 0.086 0.000 2.085 116 E HA -0.170 4.181 4.350 0.001 0.000 0.194 116 E C 1.855 178.498 176.600 0.071 0.000 0.994 116 E CA 1.998 58.443 56.400 0.074 0.000 0.801 116 E CB -0.717 29.013 29.700 0.051 0.000 0.743 116 E HN 0.583 nan 8.360 nan 0.000 0.453 117 S N 0.643 116.378 115.700 0.058 0.000 2.382 117 S HA -0.168 4.302 4.470 0.001 0.000 0.228 117 S C 2.116 176.751 174.600 0.058 0.000 1.027 117 S CA 1.400 59.627 58.200 0.046 0.000 0.991 117 S CB -0.343 62.874 63.200 0.028 0.000 0.823 117 S HN 0.226 nan 8.310 nan 0.000 0.469 118 M N 1.493 121.138 119.600 0.074 0.000 2.099 118 M HA -0.057 4.424 4.480 0.001 0.000 0.262 118 M C 2.099 178.496 176.300 0.161 0.000 1.067 118 M CA 1.544 56.901 55.300 0.096 0.000 1.124 118 M CB -0.226 32.415 32.600 0.069 0.000 1.353 118 M HN 0.214 nan 8.290 nan 0.000 0.410 119 K N -0.640 119.870 120.400 0.184 0.000 2.063 119 K HA -0.145 4.175 4.320 0.001 0.000 0.208 119 K C 1.793 178.457 176.600 0.106 0.000 1.048 119 K CA 2.023 58.405 56.287 0.157 0.000 0.928 119 K CB -0.472 32.099 32.500 0.118 0.000 0.713 119 K HN 0.428 nan 8.250 nan 0.000 0.442 120 T N 1.315 115.919 114.554 0.083 0.000 2.708 120 T HA -0.140 4.211 4.350 0.001 0.000 0.266 120 T C 1.637 176.374 174.700 0.063 0.000 1.037 120 T CA 1.451 63.589 62.100 0.062 0.000 1.146 120 T CB -0.185 68.711 68.868 0.048 0.000 0.865 120 T HN 0.323 nan 8.240 nan 0.000 0.435 121 E N 0.812 121.051 120.200 0.065 0.000 2.118 121 E HA -0.032 4.319 4.350 0.001 0.000 0.195 121 E C 1.973 178.620 176.600 0.078 0.000 0.992 121 E CA 0.721 57.157 56.400 0.060 0.000 0.804 121 E CB -0.313 29.416 29.700 0.048 0.000 0.741 121 E HN 0.397 nan 8.360 nan 0.000 0.458 122 L N 1.109 122.395 121.223 0.105 0.000 2.549 122 L HA -0.150 4.191 4.340 0.001 0.000 0.229 122 L C 2.033 178.962 176.870 0.099 0.000 1.158 122 L CA 0.288 55.202 54.840 0.122 0.000 0.842 122 L CB -0.141 42.017 42.059 0.166 0.000 0.952 122 L HN 0.136 nan 8.230 nan 0.000 0.452 123 Q N -0.255 119.592 119.800 0.079 0.000 2.291 123 Q HA -0.013 4.327 4.340 0.001 0.000 0.205 123 Q C 0.551 176.589 176.000 0.064 0.000 0.970 123 Q CA 0.598 56.439 55.803 0.064 0.000 0.876 123 Q CB -0.238 28.531 28.738 0.051 0.000 0.935 123 Q HN 0.283 nan 8.270 nan 0.000 0.455 124 V N 2.721 122.676 119.914 0.069 0.000 2.498 124 V HA 0.241 4.361 4.120 0.001 0.000 0.279 124 V C 0.147 176.294 176.094 0.089 0.000 1.048 124 V CA -0.515 61.826 62.300 0.069 0.000 0.967 124 V CB 1.262 33.121 31.823 0.060 0.000 0.988 124 V HN 0.155 nan 8.190 nan 0.000 0.473 125 N N 3.546 122.301 118.700 0.091 0.000 2.732 125 N HA 0.485 5.225 4.740 0.001 0.000 0.247 125 N C -0.222 175.357 175.510 0.115 0.000 1.305 125 N CA 0.830 53.948 53.050 0.114 0.000 0.762 125 N CB 1.180 39.734 38.487 0.112 0.000 1.361 125 N HN 1.104 nan 8.380 nan 0.000 0.545 126 G N 1.918 110.792 108.800 0.123 0.000 2.760 126 G HA2 -0.093 3.867 3.960 0.001 0.000 0.246 126 G HA3 -0.093 3.867 3.960 0.001 0.000 0.246 126 G C -0.997 173.959 174.900 0.094 0.000 1.359 126 G CA 0.089 45.262 45.100 0.121 0.000 0.861 126 G HN 0.800 nan 8.290 nan 0.000 0.541 127 E N -1.865 118.388 120.200 0.089 0.000 2.458 127 E HA 0.666 5.017 4.350 0.001 0.000 0.278 127 E C 0.125 176.765 176.600 0.066 0.000 1.004 127 E CA -0.398 56.044 56.400 0.070 0.000 0.823 127 E CB 0.974 30.712 29.700 0.064 0.000 1.396 127 E HN 1.609 nan 8.360 nan 0.000 0.463 128 S N -0.403 115.328 115.700 0.053 0.000 2.560 128 S HA 0.546 5.017 4.470 0.001 0.000 0.284 128 S C 0.325 174.952 174.600 0.046 0.000 1.327 128 S CA 0.338 58.565 58.200 0.046 0.000 1.055 128 S CB 0.534 63.756 63.200 0.036 0.000 0.868 128 S HN 0.977 nan 8.310 nan 0.000 0.506 129 G N 1.190 110.015 108.800 0.043 0.000 2.476 129 G HA2 0.441 4.402 3.960 0.001 0.000 0.309 129 G HA3 0.441 4.402 3.960 0.001 0.000 0.309 129 G C -0.733 174.183 174.900 0.027 0.000 1.575 129 G CA -0.366 44.756 45.100 0.037 0.000 0.913 129 G HN 1.296 nan 8.290 nan 0.000 0.623 130 S N 1.506 117.213 115.700 0.012 0.000 2.554 130 S HA 0.613 5.083 4.470 0.001 0.000 0.278 130 S C 0.781 175.369 174.600 -0.020 0.000 1.242 130 S CA -0.254 57.946 58.200 0.001 0.000 1.051 130 S CB 0.898 64.096 63.200 -0.002 0.000 0.986 130 S HN 1.075 nan 8.310 nan 0.000 0.502 131 R N 0.568 121.054 120.500 -0.023 0.000 3.127 131 R HA -0.105 4.236 4.340 0.001 0.000 0.247 131 R C -2.265 173.977 176.300 -0.096 0.000 0.896 131 R CA 0.545 56.614 56.100 -0.052 0.000 0.624 131 R CB -1.995 28.265 30.300 -0.066 0.000 1.154 131 R HN 0.668 nan 8.270 nan 0.000 0.474 132 P HA -0.023 nan 4.420 nan 0.000 0.274 132 P C -0.259 176.989 177.300 -0.088 0.000 1.256 132 P CA -0.148 62.922 63.100 -0.051 0.000 0.795 132 P CB 0.445 32.181 31.700 0.060 0.000 1.038 133 Y N -0.526 119.803 120.300 0.048 0.000 2.326 133 Y HA 0.416 4.967 4.550 0.001 0.000 0.333 133 Y C 1.075 176.978 175.900 0.004 0.000 1.240 133 Y CA 0.229 58.348 58.100 0.031 0.000 1.365 133 Y CB 0.287 38.738 38.460 -0.014 0.000 1.289 133 Y HN 0.420 nan 8.280 nan 0.000 0.548 134 A N 2.556 125.481 122.820 0.175 0.000 2.414 134 A HA 0.851 5.172 4.320 0.001 0.000 0.306 134 A C -1.520 175.993 177.584 -0.119 0.000 1.054 134 A CA -0.659 51.372 52.037 -0.011 0.000 0.724 134 A CB 0.849 19.941 19.000 0.153 0.000 1.267 134 A HN 0.590 nan 8.150 nan 0.000 0.418 135 I N 0.962 121.366 120.570 -0.277 0.000 2.533 135 I HA 0.524 4.694 4.170 0.001 0.000 0.290 135 I C -0.743 175.291 176.117 -0.139 0.000 1.056 135 I CA -0.600 60.556 61.300 -0.239 0.000 1.057 135 I CB 2.280 39.971 38.000 -0.514 0.000 1.240 135 I HN 0.280 nan 8.210 nan 0.000 0.423 136 V N 6.662 126.512 119.914 -0.107 0.000 2.444 136 V HA 0.542 4.662 4.120 0.001 0.000 0.294 136 V C -0.341 175.670 176.094 -0.139 0.000 1.022 136 V CA -0.426 61.773 62.300 -0.168 0.000 0.850 136 V CB 1.757 33.395 31.823 -0.307 0.000 0.992 136 V HN 0.496 nan 8.190 nan 0.000 0.426 137 I N 7.011 127.514 120.570 -0.112 0.000 2.448 137 I HA 0.391 4.562 4.170 0.001 0.000 0.281 137 I C -2.619 173.384 176.117 -0.190 0.000 1.027 137 I CA -1.962 59.230 61.300 -0.180 0.000 1.111 137 I CB 2.623 40.470 38.000 -0.254 0.000 1.236 137 I HN 0.405 nan 8.210 nan 0.000 0.452 138 P HA 0.394 nan 4.420 nan 0.000 0.275 138 P C -0.713 176.545 177.300 -0.070 0.000 1.227 138 P CA 0.012 63.050 63.100 -0.103 0.000 0.781 138 P CB 0.989 32.638 31.700 -0.086 0.000 0.906 139 I N 1.927 122.521 120.570 0.041 0.000 2.619 139 I HA 0.422 4.592 4.170 0.001 0.000 0.292 139 I C 0.060 176.278 176.117 0.168 0.000 1.100 139 I CA -0.836 60.531 61.300 0.113 0.000 1.043 139 I CB 2.704 40.804 38.000 0.166 0.000 1.239 139 I HN 0.154 nan 8.210 nan 0.000 0.420 140 K N 5.425 125.909 120.400 0.140 0.000 2.376 140 K HA 0.460 4.781 4.320 0.001 0.000 0.257 140 K C -0.934 175.743 176.600 0.129 0.000 0.939 140 K CA -0.814 55.561 56.287 0.147 0.000 0.809 140 K CB 1.315 33.879 32.500 0.108 0.000 1.121 140 K HN 0.336 nan 8.250 nan 0.000 0.425 141 K N 2.249 122.751 120.400 0.169 0.000 2.126 141 K HA 0.113 4.433 4.320 0.001 0.000 0.257 141 K C -0.313 176.355 176.600 0.113 0.000 1.007 141 K CA -0.439 55.843 56.287 -0.009 0.000 0.928 141 K CB 0.828 33.114 32.500 -0.357 0.000 1.013 141 K HN 0.806 nan 8.250 nan 0.000 0.473 142 D N -0.643 119.796 120.400 0.066 0.000 2.377 142 D HA 0.160 4.800 4.640 0.001 0.000 0.245 142 D C 0.862 177.295 176.300 0.222 0.000 1.196 142 D CA -0.383 53.704 54.000 0.146 0.000 0.962 142 D CB 0.456 41.318 40.800 0.103 0.000 1.127 142 D HN 0.351 nan 8.370 nan 0.000 0.471 143 A N 0.535 123.513 122.820 0.264 0.000 1.978 143 A HA -0.232 4.089 4.320 0.001 0.000 0.220 143 A C 1.871 179.614 177.584 0.265 0.000 1.170 143 A CA 1.656 53.892 52.037 0.331 0.000 0.636 143 A CB -0.883 18.255 19.000 0.230 0.000 0.810 143 A HN 0.652 nan 8.150 nan 0.000 0.448 144 E N -0.888 119.448 120.200 0.226 0.000 2.160 144 E HA -0.196 4.155 4.350 0.001 0.000 0.195 144 E C 1.668 178.369 176.600 0.168 0.000 0.991 144 E CA 1.123 57.660 56.400 0.228 0.000 0.810 144 E CB -0.301 29.569 29.700 0.283 0.000 0.742 144 E HN 0.837 nan 8.360 nan 0.000 0.466 145 W N 0.009 121.235 121.300 -0.125 0.000 2.335 145 W HA -0.219 4.442 4.660 0.001 0.000 0.311 145 W C 0.932 177.224 176.519 -0.379 0.000 1.213 145 W CA 1.293 58.324 57.345 -0.523 0.000 1.274 145 W CB -0.522 28.484 29.460 -0.756 0.000 1.148 145 W HN 0.187 nan 8.180 nan 0.000 0.498 146 W N 0.338 121.718 121.300 0.134 0.000 2.519 146 W HA 0.044 4.704 4.660 0.001 0.000 0.266 146 W C 2.576 179.074 176.519 -0.036 0.000 1.253 146 W CA 1.078 58.442 57.345 0.031 0.000 1.274 146 W CB -0.823 28.715 29.460 0.130 0.000 1.114 146 W HN -0.099 nan 8.180 nan 0.000 0.596 147 A N 0.184 123.091 122.820 0.145 0.000 2.119 147 A HA 0.095 4.416 4.320 0.001 0.000 0.216 147 A C 0.964 178.542 177.584 -0.011 0.000 1.152 147 A CA 0.258 52.344 52.037 0.081 0.000 0.708 147 A CB -0.624 18.429 19.000 0.087 0.000 0.805 147 A HN 0.111 nan 8.150 nan 0.000 0.460 148 L N 1.610 122.761 121.223 -0.120 0.000 2.461 148 L HA 0.137 4.478 4.340 0.001 0.000 0.272 148 L C 0.367 177.146 176.870 -0.151 0.000 1.197 148 L CA -0.608 54.117 54.840 -0.190 0.000 0.836 148 L CB 0.321 42.138 42.059 -0.403 0.000 1.105 148 L HN 0.493 nan 8.230 nan 0.000 0.477 149 D N 0.786 121.124 120.400 -0.102 0.000 2.411 149 D HA 0.001 4.642 4.640 0.001 0.000 0.251 149 D C 0.650 176.912 176.300 -0.063 0.000 1.201 149 D CA -0.547 53.418 54.000 -0.058 0.000 0.996 149 D CB 0.584 41.368 40.800 -0.027 0.000 1.101 149 D HN 0.530 nan 8.370 nan 0.000 0.504 150 Q N -0.523 119.277 119.800 0.000 0.000 2.096 150 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 150 Q C 1.776 177.819 176.000 0.072 0.000 0.982 150 Q CA 1.809 57.652 55.803 0.067 0.000 0.850 150 Q CB -0.088 28.685 28.738 0.058 0.000 0.901 150 Q HN 0.623 nan 8.270 nan 0.000 0.422 151 E N -0.555 119.662 120.200 0.029 0.000 2.058 151 E HA -0.243 4.108 4.350 0.001 0.000 0.194 151 E C 1.873 178.469 176.600 -0.008 0.000 0.997 151 E CA 1.103 57.520 56.400 0.028 0.000 0.801 151 E CB -0.201 29.508 29.700 0.014 0.000 0.746 151 E HN 0.549 nan 8.360 nan 0.000 0.450 152 A N 1.052 123.836 122.820 -0.060 0.000 1.898 152 A HA -0.156 4.164 4.320 0.001 0.000 0.216 152 A C 2.057 179.522 177.584 -0.198 0.000 1.181 152 A CA 1.157 53.129 52.037 -0.109 0.000 0.620 152 A CB -0.324 18.598 19.000 -0.129 0.000 0.819 152 A HN 0.094 nan 8.150 nan 0.000 0.442 153 R N -0.942 119.377 120.500 -0.302 0.000 2.092 153 R HA -0.067 4.273 4.340 0.001 0.000 0.231 153 R C 2.222 178.258 176.300 -0.439 0.000 1.119 153 R CA 1.668 57.445 56.100 -0.538 0.000 0.970 153 R CB -0.597 29.309 30.300 -0.655 0.000 0.864 153 R HN 0.528 nan 8.270 nan 0.000 0.440 154 T N 0.885 115.353 114.554 -0.144 0.000 2.720 154 T HA -0.166 4.184 4.350 0.001 0.000 0.268 154 T C 1.930 176.683 174.700 0.088 0.000 1.037 154 T CA 1.503 63.636 62.100 0.054 0.000 1.144 154 T CB -0.228 68.785 68.868 0.242 0.000 0.864 154 T HN 0.371 nan 8.240 nan 0.000 0.444 155 A N 1.109 123.944 122.820 0.025 0.000 1.933 155 A HA 0.038 4.359 4.320 0.001 0.000 0.218 155 A C 2.292 179.871 177.584 -0.007 0.000 1.175 155 A CA 1.146 53.194 52.037 0.018 0.000 0.628 155 A CB -0.764 18.238 19.000 0.003 0.000 0.814 155 A HN 0.487 nan 8.150 nan 0.000 0.444 156 L N -1.212 119.995 121.223 -0.027 0.000 2.156 156 L HA -0.133 4.208 4.340 0.001 0.000 0.208 156 L C 2.567 179.468 176.870 0.051 0.000 1.095 156 L CA 0.700 55.563 54.840 0.038 0.000 0.770 156 L CB -0.433 41.695 42.059 0.116 0.000 0.914 156 L HN 0.299 nan 8.230 nan 0.000 0.439 157 M N -0.693 118.898 119.600 -0.015 0.000 2.319 157 M HA -0.156 4.324 4.480 0.001 0.000 0.265 157 M C 2.158 178.465 176.300 0.011 0.000 1.068 157 M CA 1.307 56.618 55.300 0.019 0.000 1.118 157 M CB -0.962 31.561 32.600 -0.128 0.000 1.395 157 M HN 0.302 nan 8.290 nan 0.000 0.435 158 Q N 0.516 120.219 119.800 -0.162 0.000 2.096 158 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 158 Q C 2.013 177.839 176.000 -0.290 0.000 0.982 158 Q CA 1.867 57.315 55.803 -0.592 0.000 0.850 158 Q CB 0.000 28.499 28.738 -0.399 0.000 0.901 158 Q HN 0.567 nan 8.270 nan 0.000 0.422 159 E N -0.875 119.257 120.200 -0.112 0.000 2.051 159 E HA -0.282 4.069 4.350 0.001 0.000 0.192 159 E C 1.866 178.459 176.600 -0.012 0.000 0.991 159 E CA 1.341 57.710 56.400 -0.053 0.000 0.799 159 E CB -0.161 29.534 29.700 -0.008 0.000 0.748 159 E HN 0.520 nan 8.360 nan 0.000 0.449 160 H N -0.207 118.822 119.070 -0.069 0.000 2.265 160 H HA -0.135 4.422 4.556 0.001 0.000 0.293 160 H C 2.030 177.328 175.328 -0.049 0.000 1.089 160 H CA 2.899 58.920 56.048 -0.044 0.000 1.244 160 H CB -0.294 29.460 29.762 -0.014 0.000 1.355 160 H HN 0.072 nan 8.280 nan 0.000 0.485 161 T N -0.174 114.438 114.554 0.098 0.000 2.746 161 T HA -0.209 4.141 4.350 0.001 0.000 0.267 161 T C 1.957 176.621 174.700 -0.060 0.000 1.039 161 T CA 1.445 63.565 62.100 0.032 0.000 1.142 161 T CB -0.334 68.503 68.868 -0.052 0.000 0.866 161 T HN 0.336 nan 8.240 nan 0.000 0.444 162 Q N 1.514 121.247 119.800 -0.111 0.000 2.096 162 Q HA -0.015 4.326 4.340 0.001 0.000 0.204 162 Q C 2.288 178.249 176.000 -0.066 0.000 0.982 162 Q CA 1.911 57.657 55.803 -0.094 0.000 0.850 162 Q CB -0.702 27.974 28.738 -0.102 0.000 0.901 162 Q HN 0.516 nan 8.270 nan 0.000 0.422 163 A N -0.234 122.539 122.820 -0.078 0.000 2.015 163 A HA 0.055 4.375 4.320 0.001 0.000 0.219 163 A C 2.122 179.700 177.584 -0.010 0.000 1.163 163 A CA 1.560 53.555 52.037 -0.070 0.000 0.646 163 A CB -0.767 18.155 19.000 -0.130 0.000 0.806 163 A HN 0.494 nan 8.150 nan 0.000 0.448 164 A N -0.657 122.144 122.820 -0.033 0.000 2.178 164 A HA 0.298 4.619 4.320 0.001 0.000 0.211 164 A C 1.907 179.573 177.584 0.137 0.000 1.157 164 A CA 0.462 52.540 52.037 0.068 0.000 0.780 164 A CB -0.415 18.566 19.000 -0.032 0.000 0.828 164 A HN 0.438 nan 8.150 nan 0.000 0.476 165 L N -0.233 121.010 121.223 0.032 0.000 2.079 165 L HA -0.126 4.214 4.340 0.001 0.000 0.210 165 L C -0.668 176.146 176.870 -0.093 0.000 1.081 165 L CA 1.291 56.125 54.840 -0.010 0.000 0.752 165 L CB -1.364 40.676 42.059 -0.033 0.000 0.896 165 L HN 0.234 nan 8.230 nan 0.000 0.433 166 P HA -0.133 nan 4.420 nan 0.000 0.234 166 P C 0.321 177.206 177.300 -0.693 0.000 1.167 166 P CA 1.234 64.021 63.100 -0.522 0.000 0.763 166 P CB -0.031 31.216 31.700 -0.755 0.000 0.835 167 Y N -2.254 118.033 120.300 -0.021 0.000 2.531 167 Y HA 0.248 4.799 4.550 0.001 0.000 0.249 167 Y C 1.831 177.753 175.900 0.038 0.000 1.168 167 Y CA -0.263 57.836 58.100 -0.003 0.000 1.226 167 Y CB -0.703 37.732 38.460 -0.041 0.000 1.177 167 Y HN -0.190 nan 8.280 nan 0.000 0.527 168 L N 0.291 121.578 121.223 0.106 0.000 2.079 168 L HA -0.250 4.090 4.340 0.001 0.000 0.210 168 L C 2.486 179.423 176.870 0.112 0.000 1.081 168 L CA 1.853 56.762 54.840 0.115 0.000 0.752 168 L CB -0.179 41.925 42.059 0.075 0.000 0.896 168 L HN 0.178 nan 8.230 nan 0.000 0.433 169 K N -0.469 119.980 120.400 0.081 0.000 2.166 169 K HA -0.073 4.247 4.320 0.001 0.000 0.201 169 K C 2.058 178.718 176.600 0.101 0.000 1.052 169 K CA 1.324 57.657 56.287 0.078 0.000 0.969 169 K CB 0.173 32.701 32.500 0.046 0.000 0.761 169 K HN 0.336 nan 8.250 nan 0.000 0.459 170 T N -1.823 112.802 114.554 0.117 0.000 3.067 170 T HA 0.111 4.462 4.350 0.001 0.000 0.261 170 T C 0.511 175.319 174.700 0.180 0.000 1.110 170 T CA -0.095 62.090 62.100 0.141 0.000 1.113 170 T CB 0.318 69.277 68.868 0.151 0.000 0.917 170 T HN -0.122 nan 8.240 nan 0.000 0.499 171 V N 1.600 121.639 119.914 0.209 0.000 2.443 171 V HA 0.434 4.555 4.120 0.001 0.000 0.293 171 V C -0.309 175.936 176.094 0.252 0.000 1.021 171 V CA -1.478 60.967 62.300 0.243 0.000 0.848 171 V CB 1.809 33.800 31.823 0.279 0.000 0.998 171 V HN 0.303 nan 8.190 nan 0.000 0.424 172 K N 5.615 126.153 120.400 0.230 0.000 2.218 172 K HA 0.595 4.916 4.320 0.001 0.000 0.276 172 K C 0.008 176.777 176.600 0.281 0.000 1.022 172 K CA -0.591 55.829 56.287 0.222 0.000 0.946 172 K CB 0.837 33.444 32.500 0.180 0.000 1.000 172 K HN 0.849 nan 8.250 nan 0.000 0.468 173 R N 2.431 123.083 120.500 0.253 0.000 2.750 173 R HA 0.472 4.813 4.340 0.001 0.000 0.281 173 R C -1.390 174.965 176.300 0.092 0.000 0.972 173 R CA -1.148 55.062 56.100 0.183 0.000 0.912 173 R CB 1.713 32.216 30.300 0.339 0.000 1.187 173 R HN 0.458 nan 8.270 nan 0.000 0.464 174 K N 2.663 123.059 120.400 -0.007 0.000 2.553 174 K HA 0.310 4.630 4.320 0.001 0.000 0.250 174 K C -1.927 174.596 176.600 -0.128 0.000 0.953 174 K CA -0.870 55.408 56.287 -0.014 0.000 0.800 174 K CB 1.938 34.490 32.500 0.087 0.000 1.243 174 K HN 0.534 nan 8.250 nan 0.000 0.435 175 L N 4.689 125.797 121.223 -0.192 0.000 2.307 175 L HA 0.518 4.859 4.340 0.001 0.000 0.284 175 L C -1.812 174.930 176.870 -0.213 0.000 1.023 175 L CA -0.195 54.577 54.840 -0.114 0.000 0.810 175 L CB 0.800 42.832 42.059 -0.045 0.000 1.231 175 L HN 0.544 nan 8.230 nan 0.000 0.423 176 Y N 3.357 123.741 120.300 0.141 0.000 2.364 176 Y HA 0.455 5.006 4.550 0.001 0.000 0.340 176 Y C -0.107 175.895 175.900 0.170 0.000 0.975 176 Y CA -0.645 57.578 58.100 0.205 0.000 1.089 176 Y CB 1.390 39.982 38.460 0.220 0.000 1.192 176 Y HN 0.467 nan 8.280 nan 0.000 0.454 177 H N 1.638 120.898 119.070 0.316 0.000 2.705 177 H HA 0.131 4.688 4.556 0.001 0.000 0.291 177 H C 0.186 175.572 175.328 0.098 0.000 1.085 177 H CA 0.021 56.185 56.048 0.193 0.000 1.357 177 H CB 1.850 31.706 29.762 0.157 0.000 1.419 177 H HN 0.707 nan 8.280 nan 0.000 0.462 178 S N 2.372 118.098 115.700 0.043 0.000 2.520 178 S HA 0.000 4.471 4.470 0.001 0.000 0.219 178 S C 0.491 175.092 174.600 0.002 0.000 1.028 178 S CA -0.241 57.994 58.200 0.058 0.000 0.921 178 S CB 0.379 63.600 63.200 0.036 0.000 0.844 178 S HN 0.588 nan 8.310 nan 0.000 0.495 179 T N 2.097 116.595 114.554 -0.093 0.000 2.849 179 T HA 0.368 4.719 4.350 0.001 0.000 0.289 179 T C 1.274 175.949 174.700 -0.041 0.000 1.010 179 T CA 1.095 63.135 62.100 -0.099 0.000 1.161 179 T CB 0.247 69.004 68.868 -0.185 0.000 0.989 179 T HN 0.718 nan 8.240 nan 0.000 0.523 180 G N 2.411 111.193 108.800 -0.029 0.000 2.213 180 G HA2 -0.230 3.731 3.960 0.001 0.000 0.236 180 G HA3 -0.230 3.731 3.960 0.001 0.000 0.236 180 G C 0.693 175.604 174.900 0.019 0.000 0.991 180 G CA 0.158 45.250 45.100 -0.013 0.000 0.629 180 G HN 0.663 nan 8.290 nan 0.000 0.517 181 L N 0.553 121.805 121.223 0.049 0.000 2.616 181 L HA 0.409 4.750 4.340 0.001 0.000 0.229 181 L C 0.927 177.869 176.870 0.121 0.000 1.110 181 L CA 0.798 55.695 54.840 0.095 0.000 0.884 181 L CB 0.030 42.183 42.059 0.157 0.000 1.115 181 L HN 0.563 nan 8.230 nan 0.000 0.481 182 D N -4.147 116.291 120.400 0.064 0.000 3.213 182 D HA 0.018 4.658 4.640 0.001 0.000 0.357 182 D C -0.357 175.949 176.300 0.010 0.000 1.446 182 D CA -0.590 53.431 54.000 0.035 0.000 0.893 182 D CB 0.056 40.865 40.800 0.015 0.000 1.466 182 D HN -0.339 nan 8.370 nan 0.000 0.541 183 D N -0.772 119.628 120.400 -0.000 0.000 2.340 183 D HA 0.186 4.826 4.640 0.001 0.000 0.220 183 D C 0.370 176.675 176.300 0.007 0.000 1.039 183 D CA 0.460 54.461 54.000 0.002 0.000 0.866 183 D CB 0.472 41.271 40.800 -0.001 0.000 0.913 183 D HN 0.376 nan 8.370 nan 0.000 0.523 184 V N -2.833 117.081 119.914 0.000 0.000 3.046 184 V HA 0.436 4.557 4.120 0.001 0.000 0.316 184 V C 0.601 176.674 176.094 -0.035 0.000 1.104 184 V CA -0.765 61.538 62.300 0.006 0.000 1.006 184 V CB 2.497 34.326 31.823 0.009 0.000 1.058 184 V HN -0.327 nan 8.190 nan 0.000 0.440 185 D N 0.317 120.683 120.400 -0.058 0.000 2.240 185 D HA 0.222 4.863 4.640 0.001 0.000 0.206 185 D C -0.159 175.725 176.300 -0.694 0.000 0.963 185 D CA 1.630 55.436 54.000 -0.325 0.000 0.863 185 D CB 0.296 40.960 40.800 -0.227 0.000 0.973 185 D HN 0.533 nan 8.370 nan 0.000 0.501 186 F N -0.159 119.831 119.950 0.067 0.000 2.588 186 F HA 0.461 4.989 4.527 0.001 0.000 0.310 186 F C -0.286 175.511 175.800 -0.004 0.000 1.082 186 F CA -1.057 56.954 58.000 0.019 0.000 0.929 186 F CB 1.766 40.749 39.000 -0.028 0.000 1.254 186 F HN -0.385 nan 8.300 nan 0.000 0.455 187 I N 1.631 122.321 120.570 0.201 0.000 2.362 187 I HA 0.406 4.576 4.170 0.001 0.000 0.289 187 I C -0.284 175.894 176.117 0.102 0.000 0.994 187 I CA -0.615 60.706 61.300 0.035 0.000 1.158 187 I CB 1.812 39.724 38.000 -0.146 0.000 1.315 187 I HN 0.640 nan 8.210 nan 0.000 0.451 188 T N 2.668 117.214 114.554 -0.013 0.000 2.795 188 T HA 0.499 4.849 4.350 0.001 0.000 0.282 188 T C -0.919 173.624 174.700 -0.261 0.000 0.980 188 T CA -0.635 61.411 62.100 -0.090 0.000 1.012 188 T CB 1.282 70.213 68.868 0.105 0.000 0.936 188 T HN 0.442 nan 8.240 nan 0.000 0.457 189 Y N 3.147 123.092 120.300 -0.591 0.000 2.391 189 Y HA 0.667 5.217 4.550 0.001 0.000 0.341 189 Y C -2.062 173.346 175.900 -0.820 0.000 0.965 189 Y CA -1.916 55.917 58.100 -0.445 0.000 1.067 189 Y CB 1.328 39.853 38.460 0.108 0.000 1.199 189 Y HN 0.721 nan 8.280 nan 0.000 0.450 190 F N 3.047 122.632 119.950 -0.609 0.000 2.588 190 F HA 0.543 5.070 4.527 0.001 0.000 0.310 190 F C -0.670 174.748 175.800 -0.637 0.000 1.082 190 F CA -0.987 56.735 58.000 -0.464 0.000 0.929 190 F CB 2.196 41.050 39.000 -0.243 0.000 1.254 190 F HN 0.398 nan 8.300 nan 0.000 0.455 191 E N 0.418 120.540 120.200 -0.131 0.000 2.238 191 E HA 0.691 5.042 4.350 0.001 0.000 0.267 191 E C -1.020 175.625 176.600 0.074 0.000 0.887 191 E CA -0.943 55.439 56.400 -0.029 0.000 0.769 191 E CB 2.694 32.439 29.700 0.075 0.000 1.187 191 E HN 0.545 nan 8.360 nan 0.000 0.416 192 T N 0.708 115.320 114.554 0.096 0.000 2.885 192 T HA 0.118 4.468 4.350 0.001 0.000 0.322 192 T C -0.403 174.422 174.700 0.209 0.000 1.387 192 T CA -0.531 61.658 62.100 0.149 0.000 1.041 192 T CB 1.359 70.321 68.868 0.156 0.000 1.287 192 T HN 0.386 nan 8.240 nan 0.000 0.491 193 E N 1.687 121.998 120.200 0.185 0.000 2.447 193 E HA 0.157 4.508 4.350 0.001 0.000 0.195 193 E C 0.333 177.097 176.600 0.273 0.000 1.028 193 E CA 0.354 56.873 56.400 0.197 0.000 0.876 193 E CB 0.420 30.186 29.700 0.110 0.000 0.885 193 E HN 0.359 nan 8.360 nan 0.000 0.500 194 R N 0.936 121.568 120.500 0.220 0.000 2.407 194 R HA 0.328 4.668 4.340 0.001 0.000 0.298 194 R C 1.132 177.507 176.300 0.125 0.000 1.166 194 R CA -0.149 56.049 56.100 0.164 0.000 1.006 194 R CB 0.813 31.194 30.300 0.135 0.000 1.145 194 R HN -0.020 nan 8.270 nan 0.000 0.538 195 L N 1.283 122.521 121.223 0.024 0.000 2.131 195 L HA -0.167 4.174 4.340 0.001 0.000 0.210 195 L C 2.227 179.135 176.870 0.063 0.000 1.092 195 L CA 1.452 56.268 54.840 -0.040 0.000 0.759 195 L CB -0.060 41.818 42.059 -0.302 0.000 0.903 195 L HN 0.658 nan 8.230 nan 0.000 0.435 196 E N 0.186 120.412 120.200 0.044 0.000 2.153 196 E HA -0.245 4.106 4.350 0.001 0.000 0.194 196 E C 1.524 178.194 176.600 0.117 0.000 0.988 196 E CA 1.306 57.748 56.400 0.070 0.000 0.811 196 E CB 0.195 29.916 29.700 0.035 0.000 0.746 196 E HN 0.402 nan 8.360 nan 0.000 0.466 197 D N -0.206 120.270 120.400 0.127 0.000 2.117 197 D HA -0.156 4.485 4.640 0.001 0.000 0.197 197 D C 1.489 177.799 176.300 0.016 0.000 0.987 197 D CA 0.712 54.806 54.000 0.155 0.000 0.829 197 D CB -0.336 40.593 40.800 0.215 0.000 0.961 197 D HN 0.203 nan 8.370 nan 0.000 0.460 198 F N 0.850 120.750 119.950 -0.084 0.000 2.102 198 F HA -0.198 4.330 4.527 0.001 0.000 0.298 198 F C 2.415 178.066 175.800 -0.247 0.000 1.105 198 F CA 1.795 59.674 58.000 -0.202 0.000 1.239 198 F CB -0.553 38.360 39.000 -0.144 0.000 0.991 198 F HN 0.064 nan 8.300 nan 0.000 0.474 199 H N 0.159 119.106 119.070 -0.204 0.000 2.353 199 H HA -0.185 4.372 4.556 0.001 0.000 0.298 199 H C 1.999 177.104 175.328 -0.371 0.000 1.103 199 H CA 2.442 58.330 56.048 -0.268 0.000 1.293 199 H CB -0.502 29.191 29.762 -0.115 0.000 1.372 199 H HN 0.184 nan 8.280 nan 0.000 0.501 200 N N 0.249 118.701 118.700 -0.413 0.000 2.188 200 N HA -0.120 4.621 4.740 0.001 0.000 0.184 200 N C 2.033 177.100 175.510 -0.738 0.000 1.018 200 N CA 1.072 53.862 53.050 -0.433 0.000 0.858 200 N CB -0.466 37.983 38.487 -0.065 0.000 0.989 200 N HN 0.378 nan 8.380 nan 0.000 0.426 201 L N 1.061 121.581 121.223 -1.171 0.000 1.989 201 L HA -0.093 4.248 4.340 0.001 0.000 0.211 201 L C 1.960 178.288 176.870 -0.902 0.000 1.071 201 L CA 1.486 55.476 54.840 -1.418 0.000 0.749 201 L CB -0.796 40.479 42.059 -1.307 0.000 0.890 201 L HN -0.093 nan 8.230 nan 0.000 0.431 202 V N 0.143 119.502 119.914 -0.924 0.000 2.343 202 V HA -0.261 3.860 4.120 0.001 0.000 0.247 202 V C 2.799 178.527 176.094 -0.612 0.000 1.051 202 V CA 1.884 63.761 62.300 -0.704 0.000 1.036 202 V CB -0.943 30.503 31.823 -0.628 0.000 0.654 202 V HN 0.549 nan 8.190 nan 0.000 0.451 203 R N 1.499 121.611 120.500 -0.648 0.000 2.091 203 R HA -0.118 4.223 4.340 0.001 0.000 0.238 203 R C 2.141 178.177 176.300 -0.440 0.000 1.136 203 R CA 2.049 57.823 56.100 -0.544 0.000 0.959 203 R CB -1.076 28.896 30.300 -0.546 0.000 0.856 203 R HN 0.421 nan 8.270 nan 0.000 0.437 204 A N 0.517 123.095 122.820 -0.403 0.000 1.908 204 A HA -0.096 4.224 4.320 0.001 0.000 0.218 204 A C 2.304 179.705 177.584 -0.306 0.000 1.181 204 A CA 1.629 53.496 52.037 -0.282 0.000 0.627 204 A CB -0.629 18.262 19.000 -0.183 0.000 0.818 204 A HN 0.379 nan 8.150 nan 0.000 0.445 205 L N -0.985 120.005 121.223 -0.389 0.000 2.201 205 L HA -0.195 4.146 4.340 0.001 0.000 0.212 205 L C 2.724 179.346 176.870 -0.414 0.000 1.105 205 L CA 1.051 55.676 54.840 -0.359 0.000 0.775 205 L CB -0.481 41.358 42.059 -0.365 0.000 0.913 205 L HN 0.485 nan 8.230 nan 0.000 0.440 206 Q N -0.500 118.907 119.800 -0.655 0.000 2.226 206 Q HA -0.247 4.093 4.340 0.001 0.000 0.204 206 Q C 2.177 177.814 176.000 -0.604 0.000 0.975 206 Q CA 1.117 56.265 55.803 -1.092 0.000 0.866 206 Q CB -0.064 28.034 28.738 -1.067 0.000 0.915 206 Q HN 0.418 nan 8.270 nan 0.000 0.440 207 Q N 1.069 120.663 119.800 -0.344 0.000 2.311 207 Q HA -0.030 4.311 4.340 0.001 0.000 0.203 207 Q C 0.533 176.477 176.000 -0.092 0.000 0.954 207 Q CA 0.435 56.126 55.803 -0.187 0.000 0.885 207 Q CB 0.265 28.908 28.738 -0.158 0.000 0.963 207 Q HN 0.281 nan 8.270 nan 0.000 0.471 208 V N -0.423 119.447 119.914 -0.075 0.000 2.775 208 V HA 0.159 4.280 4.120 0.001 0.000 0.299 208 V C 1.318 177.463 176.094 0.084 0.000 1.062 208 V CA -0.297 62.006 62.300 0.005 0.000 1.063 208 V CB 1.206 33.035 31.823 0.011 0.000 0.994 208 V HN 0.108 nan 8.190 nan 0.000 0.483 209 K N 1.155 121.612 120.400 0.094 0.000 2.103 209 K HA -0.203 4.118 4.320 0.001 0.000 0.207 209 K C 2.028 178.764 176.600 0.227 0.000 1.048 209 K CA 1.932 58.303 56.287 0.141 0.000 0.930 209 K CB -0.125 32.458 32.500 0.138 0.000 0.716 209 K HN 0.978 nan 8.250 nan 0.000 0.444 210 E N 0.339 120.669 120.200 0.217 0.000 2.130 210 E HA -0.245 4.106 4.350 0.001 0.000 0.196 210 E C 1.779 178.413 176.600 0.056 0.000 0.998 210 E CA 1.296 57.788 56.400 0.154 0.000 0.806 210 E CB -0.264 29.470 29.700 0.056 0.000 0.738 210 E HN 0.381 nan 8.360 nan 0.000 0.459 211 F N 1.872 121.796 119.950 -0.044 0.000 2.202 211 F HA -0.141 4.387 4.527 0.001 0.000 0.301 211 F C 2.181 177.905 175.800 -0.126 0.000 1.082 211 F CA 1.622 59.550 58.000 -0.121 0.000 1.313 211 F CB -0.058 38.836 39.000 -0.175 0.000 1.024 211 F HN -0.045 nan 8.300 nan 0.000 0.495 212 R N -1.051 119.397 120.500 -0.088 0.000 2.280 212 R HA -0.065 4.275 4.340 0.001 0.000 0.207 212 R C 1.190 177.287 176.300 -0.338 0.000 1.043 212 R CA 0.844 56.807 56.100 -0.228 0.000 1.006 212 R CB -0.626 29.609 30.300 -0.109 0.000 0.885 212 R HN 0.450 nan 8.270 nan 0.000 0.467 213 H N 0.367 119.316 119.070 -0.201 0.000 2.526 213 H HA 0.157 4.713 4.556 0.001 0.000 0.274 213 H C -0.200 174.965 175.328 -0.272 0.000 0.999 213 H CA 0.002 55.943 56.048 -0.179 0.000 1.157 213 H CB 0.241 29.941 29.762 -0.103 0.000 1.407 213 H HN 0.050 nan 8.280 nan 0.000 0.568 214 N N 1.419 119.954 118.700 -0.275 0.000 2.415 214 N HA -0.001 4.739 4.740 0.001 0.000 0.246 214 N C 1.492 176.906 175.510 -0.160 0.000 1.078 214 N CA -0.012 52.906 53.050 -0.220 0.000 0.942 214 N CB 1.407 39.727 38.487 -0.279 0.000 1.140 214 N HN 0.254 nan 8.380 nan 0.000 0.501 215 R N 2.504 122.971 120.500 -0.055 0.000 2.115 215 R HA 0.048 4.388 4.340 0.001 0.000 0.230 215 R C 0.279 176.581 176.300 0.004 0.000 1.111 215 R CA 1.252 57.341 56.100 -0.019 0.000 0.976 215 R CB 0.330 30.651 30.300 0.035 0.000 0.870 215 R HN 0.525 nan 8.270 nan 0.000 0.445 216 R N -0.745 119.785 120.500 0.050 0.000 2.584 216 R HA 0.245 4.585 4.340 0.001 0.000 0.276 216 R C -2.039 174.383 176.300 0.203 0.000 1.046 216 R CA -0.654 55.509 56.100 0.105 0.000 0.906 216 R CB 0.943 31.285 30.300 0.070 0.000 1.215 216 R HN 0.095 nan 8.270 nan 0.000 0.449 217 F N 4.213 124.213 119.950 0.084 0.000 2.617 217 F HA 0.507 5.035 4.527 0.001 0.000 0.325 217 F C 0.210 176.095 175.800 0.142 0.000 1.179 217 F CA 0.948 58.999 58.000 0.086 0.000 0.965 217 F CB 1.697 40.721 39.000 0.039 0.000 1.232 217 F HN 0.945 nan 8.300 nan 0.000 0.461 218 G N 4.347 113.029 108.800 -0.197 0.000 2.498 218 G HA2 -0.185 3.776 3.960 0.001 0.000 0.245 218 G HA3 -0.185 3.776 3.960 0.001 0.000 0.245 218 G C -0.392 174.520 174.900 0.020 0.000 1.204 218 G CA -0.015 44.995 45.100 -0.150 0.000 0.933 218 G HN 1.461 nan 8.290 nan 0.000 0.574 219 H N -0.129 118.940 119.070 -0.001 0.000 2.680 219 H HA -0.116 4.441 4.556 0.001 0.000 0.328 219 H C -1.974 173.341 175.328 -0.022 0.000 1.139 219 H CA 1.332 57.382 56.048 0.004 0.000 1.124 219 H CB -1.899 27.874 29.762 0.018 0.000 1.584 219 H HN 0.736 nan 8.280 nan 0.000 0.410 220 P HA 0.257 nan 4.420 nan 0.000 0.287 220 P C -0.148 177.098 177.300 -0.089 0.000 1.279 220 P CA -0.540 62.534 63.100 -0.044 0.000 0.867 220 P CB 1.510 33.198 31.700 -0.020 0.000 1.127 221 T N 2.336 116.829 114.554 -0.101 0.000 2.747 221 T HA 0.341 4.691 4.350 0.001 0.000 0.301 221 T C 0.333 175.002 174.700 -0.052 0.000 0.952 221 T CA -0.219 61.832 62.100 -0.082 0.000 0.983 221 T CB -0.385 68.452 68.868 -0.051 0.000 0.930 221 T HN 0.177 nan 8.240 nan 0.000 0.494 222 L N 4.448 125.634 121.223 -0.062 0.000 2.276 222 L HA 0.572 4.912 4.340 0.001 0.000 0.286 222 L C -0.365 176.483 176.870 -0.037 0.000 1.061 222 L CA -0.886 53.928 54.840 -0.043 0.000 0.807 222 L CB 0.955 42.979 42.059 -0.057 0.000 1.177 222 L HN 0.375 nan 8.230 nan 0.000 0.429 223 L N 3.188 124.407 121.223 -0.006 0.000 2.381 223 L HA 0.916 5.257 4.340 0.001 0.000 0.274 223 L C -0.219 176.695 176.870 0.072 0.000 0.988 223 L CA 0.205 55.050 54.840 0.007 0.000 0.824 223 L CB 1.727 43.783 42.059 -0.005 0.000 1.263 223 L HN 0.562 nan 8.230 nan 0.000 0.410 224 G N 1.427 110.303 108.800 0.127 0.000 2.727 224 G HA2 0.636 4.597 3.960 0.001 0.000 0.289 224 G HA3 0.636 4.597 3.960 0.001 0.000 0.289 224 G C -1.401 173.664 174.900 0.275 0.000 1.418 224 G CA -0.182 45.042 45.100 0.207 0.000 0.818 224 G HN 0.643 nan 8.290 nan 0.000 0.486 225 T N -1.649 113.050 114.554 0.242 0.000 2.779 225 T HA 0.617 4.968 4.350 0.001 0.000 0.280 225 T C 0.024 174.822 174.700 0.162 0.000 0.987 225 T CA -0.518 61.669 62.100 0.144 0.000 0.966 225 T CB 1.630 70.514 68.868 0.027 0.000 0.933 225 T HN 0.571 nan 8.240 nan 0.000 0.442 226 M N 3.815 123.488 119.600 0.123 0.000 2.211 226 M HA 0.484 4.964 4.480 0.001 0.000 0.356 226 M C -0.244 176.013 176.300 -0.071 0.000 1.216 226 M CA 0.282 55.566 55.300 -0.027 0.000 1.134 226 M CB 0.403 33.016 32.600 0.023 0.000 1.564 226 M HN 1.091 nan 8.290 nan 0.000 0.463 227 S N 4.482 120.111 115.700 -0.120 0.000 2.595 227 S HA 0.662 5.133 4.470 0.001 0.000 0.270 227 S C -3.151 171.419 174.600 -0.050 0.000 1.145 227 S CA -1.257 56.910 58.200 -0.056 0.000 0.825 227 S CB 1.157 64.351 63.200 -0.010 0.000 1.107 227 S HN 0.470 nan 8.310 nan 0.000 0.461 228 P HA 0.136 nan 4.420 nan 0.000 0.265 228 P C 0.944 178.268 177.300 0.039 0.000 1.187 228 P CA -0.401 62.701 63.100 0.003 0.000 0.766 228 P CB 0.307 32.016 31.700 0.014 0.000 0.820 229 L N 3.271 124.525 121.223 0.053 0.000 2.042 229 L HA -0.194 4.147 4.340 0.001 0.000 0.210 229 L C 1.390 178.333 176.870 0.122 0.000 1.076 229 L CA 2.091 56.996 54.840 0.109 0.000 0.749 229 L CB -1.144 40.984 42.059 0.115 0.000 0.893 229 L HN 0.271 nan 8.230 nan 0.000 0.432 230 D N -0.214 120.242 120.400 0.093 0.000 2.092 230 D HA -0.220 4.420 4.640 0.001 0.000 0.193 230 D C 2.051 178.417 176.300 0.110 0.000 0.994 230 D CA 1.704 55.763 54.000 0.098 0.000 0.828 230 D CB -0.190 40.653 40.800 0.072 0.000 0.963 230 D HN 0.514 nan 8.370 nan 0.000 0.450 231 E N 0.250 120.503 120.200 0.089 0.000 2.049 231 E HA -0.161 4.189 4.350 0.001 0.000 0.198 231 E C 2.433 179.106 176.600 0.121 0.000 1.007 231 E CA 0.685 57.136 56.400 0.086 0.000 0.809 231 E CB -0.153 29.581 29.700 0.057 0.000 0.749 231 E HN 0.319 nan 8.360 nan 0.000 0.450 232 I N 1.042 121.702 120.570 0.151 0.000 2.099 232 I HA -0.308 3.863 4.170 0.001 0.000 0.239 232 I C 2.495 178.839 176.117 0.378 0.000 1.066 232 I CA 1.151 62.591 61.300 0.234 0.000 1.324 232 I CB -0.347 37.811 38.000 0.263 0.000 1.037 232 I HN 0.123 nan 8.210 nan 0.000 0.401 233 L N 0.239 121.661 121.223 0.332 0.000 2.127 233 L HA -0.201 4.140 4.340 0.001 0.000 0.211 233 L C 2.469 179.549 176.870 0.351 0.000 1.089 233 L CA 1.164 56.217 54.840 0.354 0.000 0.757 233 L CB -0.577 41.610 42.059 0.213 0.000 0.899 233 L HN 0.304 nan 8.230 nan 0.000 0.434 234 E N -0.131 120.215 120.200 0.243 0.000 2.358 234 E HA -0.147 4.204 4.350 0.001 0.000 0.195 234 E C 1.933 178.646 176.600 0.189 0.000 1.010 234 E CA 0.474 56.993 56.400 0.198 0.000 0.856 234 E CB 0.099 29.879 29.700 0.132 0.000 0.795 234 E HN 0.406 nan 8.360 nan 0.000 0.504 235 K N -0.141 120.358 120.400 0.165 0.000 2.155 235 K HA -0.045 4.275 4.320 0.001 0.000 0.203 235 K C 1.544 178.209 176.600 0.108 0.000 1.052 235 K CA 0.607 56.932 56.287 0.063 0.000 0.948 235 K CB 0.028 32.490 32.500 -0.063 0.000 0.728 235 K HN 0.012 nan 8.250 nan 0.000 0.448 236 F N 0.164 120.300 119.950 0.309 0.000 2.512 236 F HA 0.044 4.572 4.527 0.001 0.000 0.296 236 F C 2.172 178.295 175.800 0.540 0.000 1.110 236 F CA 0.658 58.923 58.000 0.441 0.000 1.446 236 F CB -0.086 39.005 39.000 0.153 0.000 1.092 236 F HN 0.036 nan 8.300 nan 0.000 0.554 237 A N -0.007 123.116 122.820 0.505 0.000 1.970 237 A HA -0.076 4.245 4.320 0.001 0.000 0.216 237 A C 1.498 179.201 177.584 0.197 0.000 1.170 237 A CA 0.311 52.533 52.037 0.309 0.000 0.645 237 A CB -0.766 18.367 19.000 0.221 0.000 0.816 237 A HN 0.456 nan 8.150 nan 0.000 0.447 238 Q N 0.000 119.929 119.800 0.215 0.000 2.315 238 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 238 Q CA 0.000 55.890 55.803 0.145 0.000 1.022 238 Q CB 0.000 28.802 28.738 0.108 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481