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 1ae6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLQQSGPE LVKPGASVKI ScKASGYTFT DYYINWMKQK PGQGLEWIGW DATA SEQUENCE IPGSGNTKYN EKFKGKATLT VDTSSSTAYM QLTSEDTAVY FcAREKTTYM DATA SEQUENCE DYWGQGTSVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 I N 3.474 123.967 120.570 -0.128 0.000 2.436 2 I HA 0.056 4.255 4.170 0.047 0.000 0.289 2 I C 0.313 176.287 176.117 -0.240 0.000 1.083 2 I CA 0.660 61.824 61.300 -0.226 0.000 1.372 2 I CB 0.308 37.971 38.000 -0.562 0.000 1.408 2 I HN 0.173 nan 8.210 nan 0.000 0.516 3 Q N 6.107 125.860 119.800 -0.077 0.000 2.462 3 Q HA 0.732 5.100 4.340 0.047 0.000 0.285 3 Q C -1.896 174.125 176.000 0.035 0.000 1.035 3 Q CA -1.161 54.635 55.803 -0.013 0.000 0.799 3 Q CB 2.503 31.248 28.738 0.012 0.000 1.452 3 Q HN 0.343 nan 8.270 nan 0.000 0.404 4 L N 1.960 123.217 121.223 0.056 0.000 2.372 4 L HA 0.336 4.704 4.340 0.047 0.000 0.274 4 L C -0.958 175.930 176.870 0.030 0.000 0.988 4 L CA -0.276 54.589 54.840 0.043 0.000 0.833 4 L CB 2.024 44.114 42.059 0.053 0.000 1.236 4 L HN 0.664 nan 8.230 nan 0.000 0.410 5 Q N 2.685 122.485 119.800 -0.001 0.000 2.348 5 Q HA 0.580 4.948 4.340 0.047 0.000 0.265 5 Q C -1.016 174.979 176.000 -0.009 0.000 0.998 5 Q CA -0.786 55.019 55.803 0.003 0.000 0.831 5 Q CB 1.918 30.653 28.738 -0.004 0.000 1.251 5 Q HN 0.526 nan 8.270 nan 0.000 0.456 6 Q N 1.129 120.936 119.800 0.012 0.000 2.256 6 Q HA 0.135 4.503 4.340 0.047 0.000 0.232 6 Q C 1.017 177.036 176.000 0.031 0.000 0.965 6 Q CA 0.214 56.031 55.803 0.024 0.000 0.908 6 Q CB 1.484 30.245 28.738 0.039 0.000 1.209 6 Q HN 0.970 nan 8.270 nan 0.000 0.489 7 S N 0.569 116.299 115.700 0.050 0.000 2.359 7 S HA -0.070 4.428 4.470 0.047 0.000 0.222 7 S C 0.947 175.570 174.600 0.038 0.000 1.038 7 S CA 0.784 59.012 58.200 0.046 0.000 1.051 7 S CB -0.525 62.715 63.200 0.067 0.000 0.944 7 S HN 1.034 nan 8.310 nan 0.000 0.433 8 G N 0.314 109.141 108.800 0.044 0.000 2.343 8 G HA2 0.197 4.185 3.960 0.047 0.000 0.562 8 G HA3 0.197 4.185 3.960 0.047 0.000 0.562 8 G C -3.322 171.599 174.900 0.035 0.000 1.269 8 G CA -0.735 44.383 45.100 0.031 0.000 1.011 8 G HN 0.383 nan 8.290 nan 0.000 0.498 9 P HA 0.195 nan 4.420 nan 0.000 0.259 9 P C -0.565 176.755 177.300 0.034 0.000 1.163 9 P CA 0.749 63.862 63.100 0.022 0.000 0.760 9 P CB 0.379 32.082 31.700 0.005 0.000 0.762 10 E N 3.106 123.335 120.200 0.047 0.000 2.158 10 E HA 0.199 4.577 4.350 0.047 0.000 0.271 10 E C 0.232 176.867 176.600 0.059 0.000 0.911 10 E CA -0.726 55.706 56.400 0.054 0.000 0.767 10 E CB 1.265 31.004 29.700 0.065 0.000 1.120 10 E HN 0.402 nan 8.360 nan 0.000 0.405 11 L N 0.867 122.122 121.223 0.054 0.000 2.583 11 L HA 0.330 4.698 4.340 0.047 0.000 0.239 11 L C -0.082 176.832 176.870 0.072 0.000 1.347 11 L CA -0.678 54.201 54.840 0.065 0.000 1.246 11 L CB -0.549 41.541 42.059 0.051 0.000 1.496 11 L HN 0.013 nan 8.230 nan 0.000 0.413 12 V N -1.339 118.625 119.914 0.083 0.000 2.769 12 V HA 0.626 4.774 4.120 0.047 0.000 0.312 12 V C 0.015 176.161 176.094 0.088 0.000 1.058 12 V CA -0.950 61.395 62.300 0.074 0.000 0.952 12 V CB 1.642 33.499 31.823 0.056 0.000 1.019 12 V HN 0.446 nan 8.190 nan 0.000 0.445 13 K N 1.978 122.416 120.400 0.063 0.000 2.185 13 K HA 0.606 4.954 4.320 0.047 0.000 0.240 13 K C -2.802 173.822 176.600 0.041 0.000 0.983 13 K CA -1.940 54.379 56.287 0.054 0.000 0.873 13 K CB 1.366 33.888 32.500 0.036 0.000 1.118 13 K HN 0.445 nan 8.250 nan 0.000 0.441 14 P HA -0.054 nan 4.420 nan 0.000 0.266 14 P C 0.592 177.901 177.300 0.014 0.000 1.195 14 P CA 0.932 64.047 63.100 0.025 0.000 0.768 14 P CB 0.489 32.200 31.700 0.017 0.000 0.838 15 G N 1.034 109.840 108.800 0.011 0.000 2.347 15 G HA2 -0.271 3.717 3.960 0.047 0.000 0.247 15 G HA3 -0.271 3.717 3.960 0.047 0.000 0.247 15 G C 0.676 175.575 174.900 -0.002 0.000 1.037 15 G CA 0.313 45.414 45.100 0.001 0.000 0.622 15 G HN 0.845 nan 8.290 nan 0.000 0.521 16 A N -0.086 122.736 122.820 0.003 0.000 2.311 16 A HA 0.861 5.209 4.320 0.047 0.000 0.272 16 A C 0.987 178.566 177.584 -0.008 0.000 1.438 16 A CA 1.355 53.391 52.037 -0.001 0.000 0.819 16 A CB 0.270 19.273 19.000 0.006 0.000 1.336 16 A HN 2.178 nan 8.150 nan 0.000 0.528 17 S N -2.923 112.769 115.700 -0.013 0.000 2.651 17 S HA 0.688 5.186 4.470 0.047 0.000 0.279 17 S C -1.074 173.511 174.600 -0.024 0.000 1.148 17 S CA -0.090 58.095 58.200 -0.026 0.000 0.837 17 S CB 1.197 64.373 63.200 -0.041 0.000 1.138 17 S HN 2.081 nan 8.310 nan 0.000 0.478 18 V N 0.361 120.251 119.914 -0.041 0.000 2.969 18 V HA 0.682 4.830 4.120 0.047 0.000 0.304 18 V C -1.742 174.318 176.094 -0.058 0.000 1.192 18 V CA -0.648 61.632 62.300 -0.034 0.000 0.962 18 V CB 2.112 33.926 31.823 -0.016 0.000 1.045 18 V HN 1.101 nan 8.190 nan 0.000 0.428 19 K N 6.213 126.596 120.400 -0.028 0.000 2.389 19 K HA 0.590 4.938 4.320 0.047 0.000 0.261 19 K C -0.845 175.776 176.600 0.036 0.000 1.014 19 K CA -0.559 55.721 56.287 -0.012 0.000 0.920 19 K CB 1.025 33.532 32.500 0.011 0.000 1.149 19 K HN 0.708 nan 8.250 nan 0.000 0.444 20 I N 1.962 122.527 120.570 -0.008 0.000 2.472 20 I HA 0.099 4.297 4.170 0.047 0.000 0.290 20 I C 0.564 176.780 176.117 0.164 0.000 1.016 20 I CA -0.167 61.174 61.300 0.068 0.000 1.348 20 I CB 1.766 39.794 38.000 0.046 0.000 1.417 20 I HN 0.521 nan 8.210 nan 0.000 0.521 21 S N 4.065 119.870 115.700 0.175 0.000 2.739 21 S HA 0.612 5.110 4.470 0.047 0.000 0.306 21 S C -0.922 173.751 174.600 0.121 0.000 1.115 21 S CA -0.442 57.790 58.200 0.053 0.000 0.985 21 S CB 1.629 64.811 63.200 -0.029 0.000 1.133 21 S HN 0.798 nan 8.310 nan 0.000 0.541 22 c N 3.486 122.062 118.600 -0.039 0.000 2.944 22 c HA 0.388 4.986 4.570 0.047 0.000 0.348 22 c C -0.763 173.247 174.090 -0.134 0.000 0.862 22 c CA -0.698 55.596 56.329 -0.059 0.000 1.131 22 c CB -1.125 41.319 42.510 -0.110 0.000 1.552 22 c HN 0.998 nan 8.230 nan 0.000 0.630 23 K N 3.132 123.441 120.400 -0.151 0.000 2.368 23 K HA 0.650 4.998 4.320 0.047 0.000 0.282 23 K C 0.238 176.749 176.600 -0.147 0.000 1.035 23 K CA 0.360 56.525 56.287 -0.202 0.000 0.973 23 K CB 0.923 33.324 32.500 -0.165 0.000 0.957 23 K HN 0.799 nan 8.250 nan 0.000 0.474 24 A N 3.149 125.839 122.820 -0.216 0.000 2.312 24 A HA 0.594 4.942 4.320 0.047 0.000 0.326 24 A C -0.904 176.584 177.584 -0.159 0.000 1.172 24 A CA -0.583 51.401 52.037 -0.088 0.000 0.821 24 A CB 1.290 20.296 19.000 0.010 0.000 1.166 24 A HN 0.721 nan 8.150 nan 0.000 0.493 25 S N -0.721 114.952 115.700 -0.044 0.000 2.651 25 S HA 0.728 5.226 4.470 0.047 0.000 0.279 25 S C 0.706 175.333 174.600 0.045 0.000 1.148 25 S CA 0.138 58.302 58.200 -0.060 0.000 0.837 25 S CB 1.677 64.853 63.200 -0.041 0.000 1.138 25 S HN 2.370 nan 8.310 nan 0.000 0.478 26 G N 0.181 108.991 108.800 0.017 0.000 2.184 26 G HA2 -0.230 3.758 3.960 0.047 0.000 0.264 26 G HA3 -0.230 3.758 3.960 0.047 0.000 0.264 26 G C -0.283 174.719 174.900 0.170 0.000 0.975 26 G CA 1.337 46.475 45.100 0.063 0.000 0.642 26 G HN 1.532 nan 8.290 nan 0.000 0.536 27 Y N -2.799 117.495 120.300 -0.010 0.000 2.713 27 Y HA 0.669 5.247 4.550 0.047 0.000 0.335 27 Y C -0.096 175.879 175.900 0.125 0.000 1.222 27 Y CA -0.920 57.211 58.100 0.053 0.000 1.061 27 Y CB 0.215 38.692 38.460 0.029 0.000 1.314 27 Y HN 0.182 nan 8.280 nan 0.000 0.453 28 T N 3.636 118.288 114.554 0.163 0.000 2.751 28 T HA 0.056 4.434 4.350 0.047 0.000 0.290 28 T C 0.519 175.237 174.700 0.029 0.000 0.919 28 T CA 0.018 62.158 62.100 0.067 0.000 1.136 28 T CB -0.157 68.779 68.868 0.114 0.000 0.875 28 T HN 0.611 nan 8.240 nan 0.000 0.532 29 F N 3.997 123.765 119.950 -0.303 0.000 2.202 29 F HA -0.156 4.398 4.527 0.046 0.000 0.301 29 F C 2.461 178.292 175.800 0.051 0.000 1.082 29 F CA 1.838 59.698 58.000 -0.233 0.000 1.313 29 F CB -0.708 38.171 39.000 -0.201 0.000 1.024 29 F HN 0.631 nan 8.300 nan 0.000 0.495 30 T N -3.380 111.103 114.554 -0.118 0.000 3.023 30 T HA -0.057 4.321 4.350 0.047 0.000 0.266 30 T C 0.975 175.606 174.700 -0.115 0.000 1.093 30 T CA 1.009 62.994 62.100 -0.191 0.000 1.129 30 T CB -0.373 68.451 68.868 -0.074 0.000 0.899 30 T HN 0.104 nan 8.240 nan 0.000 0.491 31 D N 0.810 121.158 120.400 -0.087 0.000 2.587 31 D HA 0.294 4.962 4.640 0.047 0.000 0.233 31 D C -1.213 174.799 176.300 -0.481 0.000 1.213 31 D CA -0.129 53.721 54.000 -0.250 0.000 0.827 31 D CB -0.163 40.447 40.800 -0.315 0.000 1.006 31 D HN 0.456 nan 8.370 nan 0.000 0.490 32 Y N -0.371 119.955 120.300 0.044 0.000 2.436 32 Y HA 0.183 4.762 4.550 0.048 0.000 0.327 32 Y C -0.301 175.687 175.900 0.147 0.000 1.138 32 Y CA -1.241 56.890 58.100 0.051 0.000 1.042 32 Y CB 0.626 39.162 38.460 0.126 0.000 1.302 32 Y HN -0.150 nan 8.280 nan 0.000 0.439 33 Y N 2.971 123.308 120.300 0.061 0.000 2.335 33 Y HA 0.383 4.961 4.550 0.046 0.000 0.348 33 Y C 0.417 176.371 175.900 0.090 0.000 1.280 33 Y CA -0.858 57.259 58.100 0.029 0.000 1.504 33 Y CB 0.518 38.904 38.460 -0.124 0.000 1.366 33 Y HN 0.389 nan 8.280 nan 0.000 0.621 34 I N 3.068 123.821 120.570 0.306 0.000 2.542 34 I HA 0.156 4.354 4.170 0.047 0.000 0.278 34 I C -0.422 175.830 176.117 0.224 0.000 1.069 34 I CA -0.485 60.934 61.300 0.199 0.000 1.100 34 I CB 0.585 38.718 38.000 0.222 0.000 1.204 34 I HN 0.548 nan 8.210 nan 0.000 0.470 35 N N 4.208 122.992 118.700 0.141 0.000 2.381 35 N HA 0.318 5.086 4.740 0.047 0.000 0.254 35 N C -1.366 174.111 175.510 -0.055 0.000 1.264 35 N CA 0.077 53.267 53.050 0.235 0.000 0.942 35 N CB 1.245 39.916 38.487 0.306 0.000 1.190 35 N HN 0.359 nan 8.380 nan 0.000 0.495 36 W N 0.929 122.208 121.300 -0.035 0.000 2.756 36 W HA 0.372 5.060 4.660 0.047 0.000 0.333 36 W C -0.787 175.703 176.519 -0.049 0.000 1.025 36 W CA -0.511 56.799 57.345 -0.059 0.000 1.246 36 W CB 0.875 30.252 29.460 -0.139 0.000 1.358 36 W HN 0.216 nan 8.180 nan 0.000 0.444 37 M N 3.214 122.975 119.600 0.268 0.000 2.472 37 M HA 0.417 4.925 4.480 0.047 0.000 0.331 37 M C -0.121 176.402 176.300 0.371 0.000 1.170 37 M CA -0.650 54.837 55.300 0.311 0.000 1.009 37 M CB 1.694 34.523 32.600 0.382 0.000 1.672 37 M HN 0.185 nan 8.290 nan 0.000 0.453 38 K N 1.651 122.197 120.400 0.243 0.000 2.203 38 K HA 0.570 4.918 4.320 0.047 0.000 0.251 38 K C -1.436 175.231 176.600 0.113 0.000 0.944 38 K CA -0.505 55.842 56.287 0.099 0.000 0.829 38 K CB 1.431 33.987 32.500 0.092 0.000 1.125 38 K HN 0.776 nan 8.250 nan 0.000 0.430 39 Q N 3.852 123.632 119.800 -0.033 0.000 2.309 39 Q HA 0.196 4.564 4.340 0.047 0.000 0.254 39 Q C -1.259 174.735 176.000 -0.010 0.000 0.938 39 Q CA -0.830 55.019 55.803 0.077 0.000 0.789 39 Q CB 1.329 30.221 28.738 0.258 0.000 1.313 39 Q HN 0.402 nan 8.270 nan 0.000 0.438 40 K N 3.755 124.177 120.400 0.037 0.000 2.355 40 K HA 0.122 4.470 4.320 0.047 0.000 0.270 40 K C -1.785 174.839 176.600 0.041 0.000 1.003 40 K CA -1.431 54.876 56.287 0.033 0.000 0.957 40 K CB 0.905 33.444 32.500 0.065 0.000 0.939 40 K HN 0.488 nan 8.250 nan 0.000 0.482 41 P HA -0.225 nan 4.420 nan 0.000 0.223 41 P C 0.352 177.684 177.300 0.052 0.000 1.153 41 P CA 1.771 64.898 63.100 0.045 0.000 0.853 41 P CB 0.272 32.005 31.700 0.055 0.000 0.777 42 G N -2.656 106.177 108.800 0.055 0.000 4.882 42 G HA2 -0.029 3.959 3.960 0.047 0.000 0.210 42 G HA3 -0.029 3.959 3.960 0.047 0.000 0.210 42 G C 0.580 175.512 174.900 0.054 0.000 0.811 42 G CA -0.041 45.091 45.100 0.053 0.000 0.832 42 G HN 0.254 nan 8.290 nan 0.000 0.467 43 Q N -0.123 119.714 119.800 0.061 0.000 2.354 43 Q HA 0.469 4.837 4.340 0.047 0.000 0.203 43 Q C 1.299 177.342 176.000 0.072 0.000 0.933 43 Q CA 1.485 57.327 55.803 0.065 0.000 0.901 43 Q CB 0.280 29.060 28.738 0.070 0.000 1.007 43 Q HN 0.734 nan 8.270 nan 0.000 0.495 44 G N -0.096 108.752 108.800 0.080 0.000 2.384 44 G HA2 0.168 4.156 3.960 0.047 0.000 0.150 44 G HA3 0.168 4.156 3.960 0.047 0.000 0.150 44 G C -2.167 172.800 174.900 0.112 0.000 1.269 44 G CA -0.360 44.792 45.100 0.086 0.000 1.094 44 G HN 0.136 nan 8.290 nan 0.000 0.467 45 L N 0.986 122.290 121.223 0.136 0.000 2.549 45 L HA 0.734 5.102 4.340 0.047 0.000 0.259 45 L C -1.163 175.836 176.870 0.215 0.000 0.934 45 L CA -0.211 54.738 54.840 0.181 0.000 0.865 45 L CB 2.030 44.187 42.059 0.162 0.000 1.352 45 L HN 1.061 nan 8.230 nan 0.000 0.410 46 E N 2.474 122.829 120.200 0.259 0.000 2.366 46 E HA 0.288 4.666 4.350 0.047 0.000 0.278 46 E C -1.837 174.961 176.600 0.330 0.000 0.923 46 E CA -0.931 55.650 56.400 0.301 0.000 0.761 46 E CB 1.143 31.036 29.700 0.322 0.000 1.231 46 E HN 0.467 nan 8.360 nan 0.000 0.443 47 W N 3.998 125.399 121.300 0.169 0.000 2.238 47 W HA 0.341 5.028 4.660 0.046 0.000 0.321 47 W C -0.205 176.380 176.519 0.110 0.000 1.293 47 W CA -0.143 57.287 57.345 0.142 0.000 1.204 47 W CB 0.698 30.250 29.460 0.152 0.000 1.167 47 W HN 0.701 nan 8.180 nan 0.000 0.553 48 I N 3.687 123.897 120.570 -0.600 0.000 3.132 48 I HA 0.464 4.662 4.170 0.047 0.000 0.255 48 I C 1.199 176.609 176.117 -1.178 0.000 1.118 48 I CA 0.373 61.239 61.300 -0.723 0.000 1.463 48 I CB -0.146 37.502 38.000 -0.585 0.000 1.356 48 I HN 0.513 nan 8.210 nan 0.000 0.463 49 G N 0.163 108.117 108.800 -1.410 0.000 2.377 49 G HA2 0.268 4.256 3.960 0.047 0.000 0.297 49 G HA3 0.268 4.256 3.960 0.047 0.000 0.297 49 G C -2.069 172.610 174.900 -0.368 0.000 1.547 49 G CA -0.773 43.553 45.100 -1.290 0.000 0.833 49 G HN 0.220 nan 8.290 nan 0.000 0.583 50 W N 0.961 122.228 121.300 -0.056 0.000 2.671 50 W HA 0.894 5.582 4.660 0.046 0.000 0.360 50 W C -0.890 175.547 176.519 -0.136 0.000 1.128 50 W CA -1.164 56.228 57.345 0.078 0.000 1.184 50 W CB 1.339 30.962 29.460 0.272 0.000 1.415 50 W HN 0.763 nan 8.180 nan 0.000 0.604 51 I N 0.540 121.312 120.570 0.337 0.000 3.747 51 I HA 0.457 4.656 4.170 0.047 0.000 0.292 51 I C -2.150 174.012 176.117 0.074 0.000 1.173 51 I CA -1.720 59.631 61.300 0.085 0.000 1.233 51 I CB 2.198 40.205 38.000 0.011 0.000 1.254 51 I HN 0.213 nan 8.210 nan 0.000 0.419 52 P HA 0.239 nan 4.420 nan 0.000 0.491 52 P C 0.305 177.519 177.300 -0.143 0.000 1.226 52 P CA 0.304 63.257 63.100 -0.245 0.000 2.063 52 P CB 1.650 32.841 31.700 -0.848 0.000 1.451 53 G N 0.021 108.781 108.800 -0.066 0.000 2.603 53 G HA2 0.144 4.132 3.960 0.047 0.000 0.214 53 G HA3 0.144 4.132 3.960 0.047 0.000 0.214 53 G C 0.221 175.125 174.900 0.006 0.000 1.140 53 G CA 0.395 45.480 45.100 -0.024 0.000 0.800 53 G HN 0.366 nan 8.290 nan 0.000 0.533 54 S N -1.198 114.510 115.700 0.013 0.000 2.584 54 S HA 0.421 4.919 4.470 0.047 0.000 0.282 54 S C 0.806 175.418 174.600 0.021 0.000 1.138 54 S CA 0.190 58.405 58.200 0.024 0.000 0.987 54 S CB 0.610 63.832 63.200 0.036 0.000 1.137 54 S HN 0.479 nan 8.310 nan 0.000 0.457 55 G N 3.541 112.352 108.800 0.018 0.000 2.944 55 G HA2 -0.129 3.859 3.960 0.047 0.000 0.200 55 G HA3 -0.129 3.859 3.960 0.047 0.000 0.200 55 G C 0.336 175.224 174.900 -0.021 0.000 1.188 55 G CA 0.039 45.144 45.100 0.008 0.000 0.897 55 G HN 0.711 nan 8.290 nan 0.000 0.514 56 N N 1.475 120.166 118.700 -0.014 0.000 2.452 56 N HA 0.122 4.891 4.740 0.047 0.000 0.266 56 N C 0.557 175.943 175.510 -0.207 0.000 1.209 56 N CA 0.664 53.686 53.050 -0.046 0.000 0.929 56 N CB 1.048 39.558 38.487 0.039 0.000 1.063 56 N HN 0.349 nan 8.380 nan 0.000 0.472 57 T N -0.733 113.641 114.554 -0.301 0.000 2.932 57 T HA 0.491 4.869 4.350 0.047 0.000 0.289 57 T C -0.266 174.016 174.700 -0.696 0.000 1.039 57 T CA -0.935 60.803 62.100 -0.603 0.000 1.024 57 T CB 2.654 71.276 68.868 -0.411 0.000 1.090 57 T HN 0.099 nan 8.240 nan 0.000 0.496 58 K N 1.678 121.414 120.400 -1.107 0.000 2.541 58 K HA 0.418 4.766 4.320 0.047 0.000 0.250 58 K C -1.931 174.292 176.600 -0.628 0.000 0.950 58 K CA -0.595 55.277 56.287 -0.692 0.000 0.805 58 K CB 1.497 33.546 32.500 -0.751 0.000 1.166 58 K HN 0.789 nan 8.250 nan 0.000 0.430 59 Y N 0.631 120.786 120.300 -0.243 0.000 2.602 59 Y HA 0.356 4.934 4.550 0.047 0.000 0.330 59 Y C 0.965 176.808 175.900 -0.095 0.000 1.114 59 Y CA -0.750 57.189 58.100 -0.269 0.000 1.182 59 Y CB 1.024 39.370 38.460 -0.190 0.000 1.305 59 Y HN 0.461 nan 8.280 nan 0.000 0.502 60 N N 1.456 120.187 118.700 0.052 0.000 2.458 60 N HA 0.013 4.782 4.740 0.047 0.000 0.270 60 N C 0.365 176.006 175.510 0.217 0.000 1.102 60 N CA 0.045 53.237 53.050 0.237 0.000 0.967 60 N CB 0.971 39.628 38.487 0.284 0.000 1.078 60 N HN 0.793 nan 8.380 nan 0.000 0.471 61 E N 2.701 123.014 120.200 0.189 0.000 2.219 61 E HA -0.185 4.193 4.350 0.047 0.000 0.198 61 E C 0.597 177.231 176.600 0.056 0.000 0.998 61 E CA 1.080 57.544 56.400 0.105 0.000 0.818 61 E CB 0.114 29.871 29.700 0.094 0.000 0.741 61 E HN 0.448 nan 8.360 nan 0.000 0.477 62 K N -0.312 120.129 120.400 0.068 0.000 2.459 62 K HA 0.067 4.415 4.320 0.047 0.000 0.193 62 K C 0.660 177.113 176.600 -0.244 0.000 1.030 62 K CA 0.520 56.762 56.287 -0.074 0.000 1.026 62 K CB 0.195 32.647 32.500 -0.079 0.000 0.809 62 K HN 0.215 nan 8.250 nan 0.000 0.504 63 F N 0.590 120.549 119.950 0.015 0.000 2.767 63 F HA 0.228 4.783 4.527 0.046 0.000 0.323 63 F C 0.732 176.484 175.800 -0.080 0.000 1.091 63 F CA -0.501 57.492 58.000 -0.012 0.000 1.192 63 F CB 0.649 39.652 39.000 0.004 0.000 1.056 63 F HN -0.271 nan 8.300 nan 0.000 0.571 64 K N 0.293 120.716 120.400 0.039 0.000 2.350 64 K HA 0.390 4.738 4.320 0.047 0.000 0.279 64 K C 1.014 177.518 176.600 -0.160 0.000 1.027 64 K CA 0.953 57.137 56.287 -0.171 0.000 0.969 64 K CB 0.354 32.778 32.500 -0.127 0.000 0.954 64 K HN 0.326 nan 8.250 nan 0.000 0.474 65 G N 2.910 111.570 108.800 -0.232 0.000 2.132 65 G HA2 -0.252 3.736 3.960 0.047 0.000 0.228 65 G HA3 -0.252 3.736 3.960 0.047 0.000 0.228 65 G C 0.354 175.183 174.900 -0.117 0.000 1.000 65 G CA 0.631 45.636 45.100 -0.158 0.000 0.693 65 G HN 0.731 nan 8.290 nan 0.000 0.515 66 K N -1.647 118.682 120.400 -0.118 0.000 2.532 66 K HA 0.538 4.886 4.320 0.047 0.000 0.169 66 K C 0.694 177.251 176.600 -0.072 0.000 1.870 66 K CA 0.779 57.030 56.287 -0.060 0.000 1.217 66 K CB 0.061 32.566 32.500 0.007 0.000 1.863 66 K HN 1.114 nan 8.250 nan 0.000 0.566 67 A N 1.078 123.837 122.820 -0.101 0.000 2.318 67 A HA 0.624 4.972 4.320 0.047 0.000 0.324 67 A C -0.921 176.569 177.584 -0.156 0.000 1.170 67 A CA -0.363 51.612 52.037 -0.103 0.000 0.810 67 A CB 1.483 20.487 19.000 0.007 0.000 1.198 67 A HN 0.110 nan 8.150 nan 0.000 0.484 68 T N 4.053 118.548 114.554 -0.100 0.000 3.068 68 T HA 0.378 4.756 4.350 0.047 0.000 0.364 68 T C -0.351 174.332 174.700 -0.029 0.000 1.161 68 T CA -0.162 61.915 62.100 -0.038 0.000 1.155 68 T CB -0.174 68.629 68.868 -0.108 0.000 1.060 68 T HN 0.501 nan 8.240 nan 0.000 0.513 69 L N 3.589 124.844 121.223 0.053 0.000 2.367 69 L HA 0.591 4.959 4.340 0.047 0.000 0.275 69 L C 0.773 177.640 176.870 -0.005 0.000 1.129 69 L CA -0.359 54.406 54.840 -0.125 0.000 0.839 69 L CB 0.224 42.133 42.059 -0.251 0.000 1.133 69 L HN 0.612 nan 8.230 nan 0.000 0.453 70 T N 0.147 114.734 114.554 0.054 0.000 3.071 70 T HA 0.578 4.956 4.350 0.047 0.000 0.311 70 T C -0.234 174.626 174.700 0.266 0.000 1.042 70 T CA -0.869 61.295 62.100 0.106 0.000 1.028 70 T CB 1.404 70.292 68.868 0.033 0.000 1.068 70 T HN 0.363 nan 8.240 nan 0.000 0.451 71 V N -0.186 119.882 119.914 0.256 0.000 3.610 71 V HA 0.850 4.998 4.120 0.047 0.000 0.285 71 V C -0.378 175.940 176.094 0.374 0.000 1.012 71 V CA -0.563 61.966 62.300 0.381 0.000 0.975 71 V CB 1.194 33.236 31.823 0.365 0.000 1.247 71 V HN 1.013 nan 8.190 nan 0.000 0.424 72 D N -1.157 119.483 120.400 0.400 0.000 2.584 72 D HA 0.243 4.911 4.640 0.047 0.000 0.238 72 D C 0.301 176.747 176.300 0.243 0.000 1.302 72 D CA -0.220 53.953 54.000 0.288 0.000 0.884 72 D CB 0.538 41.556 40.800 0.363 0.000 1.456 72 D HN 0.647 nan 8.370 nan 0.000 0.528 73 T N -0.051 114.655 114.554 0.254 0.000 3.400 73 T HA -0.054 4.325 4.350 0.047 0.000 0.254 73 T C 1.705 176.483 174.700 0.129 0.000 1.153 73 T CA 0.717 62.959 62.100 0.237 0.000 1.012 73 T CB 0.051 69.030 68.868 0.184 0.000 0.994 73 T HN 0.260 nan 8.240 nan 0.000 0.555 74 S N -0.191 115.566 115.700 0.095 0.000 2.428 74 S HA 0.012 4.510 4.470 0.047 0.000 0.230 74 S C 1.737 176.354 174.600 0.029 0.000 1.014 74 S CA 1.204 59.437 58.200 0.054 0.000 0.957 74 S CB 0.115 63.343 63.200 0.048 0.000 0.784 74 S HN 0.408 nan 8.310 nan 0.000 0.499 75 S N -1.460 114.244 115.700 0.007 0.000 4.848 75 S HA 0.439 4.937 4.470 0.047 0.000 0.151 75 S C -0.254 174.273 174.600 -0.121 0.000 1.055 75 S CA 0.014 58.186 58.200 -0.046 0.000 1.208 75 S CB 0.743 63.901 63.200 -0.070 0.000 2.035 75 S HN 0.295 nan 8.310 nan 0.000 0.792 76 S N 1.421 116.922 115.700 -0.331 0.000 2.779 76 S HA 0.286 4.784 4.470 0.047 0.000 0.235 76 S C -0.854 173.047 174.600 -1.165 0.000 0.764 76 S CA -0.366 57.339 58.200 -0.825 0.000 1.050 76 S CB 1.033 63.934 63.200 -0.500 0.000 1.485 76 S HN 0.471 nan 8.310 nan 0.000 0.485 77 T N 2.260 116.337 114.554 -0.796 0.000 2.943 77 T HA 0.863 5.241 4.350 0.047 0.000 0.284 77 T C -0.125 174.321 174.700 -0.423 0.000 1.015 77 T CA -0.571 61.182 62.100 -0.577 0.000 1.042 77 T CB 1.771 70.416 68.868 -0.371 0.000 1.055 77 T HN 0.387 nan 8.240 nan 0.000 0.500 78 A N 1.296 123.890 122.820 -0.377 0.000 2.449 78 A HA 0.808 5.156 4.320 0.047 0.000 0.302 78 A C -1.922 175.531 177.584 -0.219 0.000 1.048 78 A CA -0.804 51.227 52.037 -0.010 0.000 0.708 78 A CB 1.076 20.274 19.000 0.332 0.000 1.274 78 A HN 0.752 nan 8.150 nan 0.000 0.410 79 Y N -0.163 120.267 120.300 0.217 0.000 2.609 79 Y HA 0.800 5.379 4.550 0.047 0.000 0.342 79 Y C -0.120 175.596 175.900 -0.308 0.000 1.058 79 Y CA -0.973 57.142 58.100 0.026 0.000 1.055 79 Y CB 2.368 40.815 38.460 -0.023 0.000 1.292 79 Y HN 0.734 nan 8.280 nan 0.000 0.476 80 M N 1.977 121.352 119.600 -0.374 0.000 2.238 80 M HA 0.375 4.884 4.480 0.047 0.000 0.278 80 M C -2.028 174.035 176.300 -0.395 0.000 1.040 80 M CA -0.238 54.653 55.300 -0.681 0.000 0.969 80 M CB 1.853 33.528 32.600 -1.541 0.000 1.694 80 M HN 0.841 nan 8.290 nan 0.000 0.472 81 Q N 3.425 123.061 119.800 -0.275 0.000 2.195 81 Q HA 0.882 5.250 4.340 0.047 0.000 0.250 81 Q C -1.541 174.338 176.000 -0.201 0.000 0.988 81 Q CA -0.849 54.837 55.803 -0.195 0.000 0.911 81 Q CB 2.508 31.163 28.738 -0.138 0.000 1.258 81 Q HN 0.762 nan 8.270 nan 0.000 0.475 82 L N 0.465 121.693 121.223 0.009 0.000 2.703 82 L HA 0.343 4.711 4.340 0.047 0.000 0.257 82 L C -0.885 176.006 176.870 0.035 0.000 0.923 82 L CA -0.647 54.211 54.840 0.031 0.000 0.936 82 L CB 2.357 44.438 42.059 0.038 0.000 1.482 82 L HN 0.769 nan 8.230 nan 0.000 0.432 83 T N -2.891 111.692 114.554 0.049 0.000 2.907 83 T HA 0.354 4.732 4.350 0.047 0.000 0.290 83 T C 0.680 175.419 174.700 0.066 0.000 1.066 83 T CA -0.628 61.499 62.100 0.045 0.000 1.012 83 T CB 1.788 70.675 68.868 0.032 0.000 1.184 83 T HN 0.375 nan 8.240 nan 0.000 0.522 84 S N 0.526 116.261 115.700 0.058 0.000 2.500 84 S HA -0.066 4.432 4.470 0.047 0.000 0.239 84 S C 1.519 176.167 174.600 0.081 0.000 0.989 84 S CA 0.615 58.858 58.200 0.071 0.000 0.951 84 S CB -0.337 62.895 63.200 0.054 0.000 0.759 84 S HN 0.703 nan 8.310 nan 0.000 0.523 85 E N 1.341 121.586 120.200 0.076 0.000 2.511 85 E HA 0.005 4.383 4.350 0.047 0.000 0.196 85 E C 0.364 177.045 176.600 0.135 0.000 1.066 85 E CA 0.401 56.852 56.400 0.084 0.000 0.871 85 E CB -0.177 29.557 29.700 0.056 0.000 0.863 85 E HN 0.532 nan 8.360 nan 0.000 0.520 86 D N 0.795 121.290 120.400 0.158 0.000 2.379 86 D HA 0.006 4.674 4.640 0.047 0.000 0.208 86 D C -0.071 176.382 176.300 0.256 0.000 1.065 86 D CA 0.236 54.387 54.000 0.252 0.000 0.848 86 D CB 0.420 41.353 40.800 0.223 0.000 0.949 86 D HN -0.024 nan 8.370 nan 0.000 0.509 87 T N 1.766 116.419 114.554 0.166 0.000 2.771 87 T HA 0.463 4.841 4.350 0.047 0.000 0.277 87 T C 0.284 175.028 174.700 0.074 0.000 0.919 87 T CA -0.116 62.066 62.100 0.136 0.000 1.163 87 T CB 0.715 69.654 68.868 0.120 0.000 0.876 87 T HN 0.133 nan 8.240 nan 0.000 0.545 88 A N 3.065 125.889 122.820 0.008 0.000 2.457 88 A HA 0.683 5.031 4.320 0.047 0.000 0.305 88 A C -1.258 176.113 177.584 -0.354 0.000 1.110 88 A CA -0.841 51.087 52.037 -0.181 0.000 0.616 88 A CB 0.757 19.597 19.000 -0.267 0.000 1.371 88 A HN 0.501 nan 8.150 nan 0.000 0.525 89 V N 0.718 120.374 119.914 -0.430 0.000 2.427 89 V HA 0.539 4.687 4.120 0.047 0.000 0.286 89 V C -1.370 174.321 176.094 -0.671 0.000 1.034 89 V CA -0.134 61.895 62.300 -0.451 0.000 0.893 89 V CB 0.720 32.333 31.823 -0.350 0.000 0.982 89 V HN 0.634 nan 8.190 nan 0.000 0.452 90 Y N 4.200 124.360 120.300 -0.233 0.000 2.341 90 Y HA 0.665 5.245 4.550 0.049 0.000 0.338 90 Y C -0.294 175.480 175.900 -0.210 0.000 0.965 90 Y CA -0.701 57.351 58.100 -0.079 0.000 1.108 90 Y CB 1.406 39.941 38.460 0.125 0.000 1.180 90 Y HN 0.488 nan 8.280 nan 0.000 0.458 91 F N 1.950 122.060 119.950 0.266 0.000 2.470 91 F HA 0.625 5.179 4.527 0.044 0.000 0.329 91 F C -0.022 175.668 175.800 -0.183 0.000 1.072 91 F CA -1.223 56.860 58.000 0.138 0.000 0.989 91 F CB 1.348 40.565 39.000 0.362 0.000 1.193 91 F HN 0.520 nan 8.300 nan 0.000 0.481 92 c N 1.219 119.692 118.600 -0.211 0.000 2.344 92 c HA 0.938 5.536 4.570 0.047 0.000 0.326 92 c C -0.390 173.422 174.090 -0.463 0.000 1.201 92 c CA -0.890 54.983 56.329 -0.760 0.000 1.410 92 c CB -0.337 41.435 42.510 -1.230 0.000 2.070 92 c HN 0.995 nan 8.230 nan 0.000 0.445 93 A N 4.320 126.792 122.820 -0.580 0.000 2.337 93 A HA 0.831 5.179 4.320 0.047 0.000 0.329 93 A C 0.085 177.450 177.584 -0.366 0.000 1.146 93 A CA -0.646 50.985 52.037 -0.676 0.000 0.800 93 A CB 0.876 19.027 19.000 -1.414 0.000 1.220 93 A HN 1.033 nan 8.150 nan 0.000 0.472 94 R N 0.533 120.881 120.500 -0.253 0.000 2.747 94 R HA 0.444 4.812 4.340 0.047 0.000 0.278 94 R C -0.547 175.670 176.300 -0.139 0.000 1.153 94 R CA -0.002 56.020 56.100 -0.131 0.000 1.206 94 R CB 0.496 30.672 30.300 -0.206 0.000 1.161 94 R HN 0.807 nan 8.270 nan 0.000 0.589 95 E N 0.404 120.559 120.200 -0.074 0.000 2.381 95 E HA 0.088 4.467 4.350 0.047 0.000 0.286 95 E C -1.638 174.950 176.600 -0.020 0.000 0.960 95 E CA -0.494 55.860 56.400 -0.077 0.000 0.793 95 E CB 1.740 31.401 29.700 -0.065 0.000 1.225 95 E HN 0.305 nan 8.360 nan 0.000 0.420 96 K N 2.500 122.855 120.400 -0.075 0.000 2.997 96 K HA 0.087 4.435 4.320 0.047 0.000 0.249 96 K C 1.236 177.700 176.600 -0.227 0.000 1.284 96 K CA 0.537 56.790 56.287 -0.058 0.000 1.245 96 K CB -0.256 32.205 32.500 -0.064 0.000 1.670 96 K HN 0.680 nan 8.250 nan 0.000 0.385 97 T N -2.305 112.030 114.554 -0.364 0.000 2.481 97 T HA -0.325 4.053 4.350 0.047 0.000 0.252 97 T C 1.767 176.248 174.700 -0.364 0.000 1.242 97 T CA 2.361 64.152 62.100 -0.515 0.000 1.170 97 T CB -0.917 67.360 68.868 -0.985 0.000 0.860 97 T HN 0.350 nan 8.240 nan 0.000 0.422 98 T N 2.401 116.733 114.554 -0.369 0.000 2.380 98 T HA -0.166 4.212 4.350 0.047 0.000 0.239 98 T C 1.726 176.365 174.700 -0.101 0.000 1.367 98 T CA 2.571 64.526 62.100 -0.241 0.000 1.235 98 T CB -0.904 67.820 68.868 -0.240 0.000 0.864 98 T HN 0.819 nan 8.240 nan 0.000 0.396 99 Y N -0.255 119.988 120.300 -0.094 0.000 2.373 99 Y HA 0.346 4.924 4.550 0.046 0.000 0.293 99 Y C 1.482 177.344 175.900 -0.064 0.000 1.129 99 Y CA 0.021 58.081 58.100 -0.068 0.000 1.226 99 Y CB -0.621 37.810 38.460 -0.047 0.000 1.000 99 Y HN 0.113 nan 8.280 nan 0.000 0.549 100 M N 2.618 122.181 119.600 -0.062 0.000 2.664 100 M HA 0.059 4.567 4.480 0.047 0.000 0.332 100 M C 0.228 176.499 176.300 -0.048 0.000 1.354 100 M CA -0.035 55.203 55.300 -0.104 0.000 1.399 100 M CB 0.183 32.694 32.600 -0.148 0.000 1.224 100 M HN 0.274 nan 8.290 nan 0.000 0.479 101 D N 2.001 122.343 120.400 -0.096 0.000 2.251 101 D HA -0.174 4.494 4.640 0.047 0.000 0.215 101 D C -0.065 176.134 176.300 -0.169 0.000 1.047 101 D CA 2.050 55.961 54.000 -0.148 0.000 0.920 101 D CB -0.022 40.739 40.800 -0.065 0.000 1.186 101 D HN 0.314 nan 8.370 nan 0.000 0.482 102 Y N -1.572 118.699 120.300 -0.049 0.000 2.458 102 Y HA 0.345 4.924 4.550 0.047 0.000 0.322 102 Y C -0.045 175.948 175.900 0.155 0.000 1.259 102 Y CA -0.700 57.454 58.100 0.090 0.000 1.302 102 Y CB 0.623 39.060 38.460 -0.038 0.000 1.314 102 Y HN 0.103 nan 8.280 nan 0.000 0.509 103 W N -1.149 120.195 121.300 0.073 0.000 3.062 103 W HA 0.645 5.337 4.660 0.052 0.000 0.336 103 W C 0.093 176.650 176.519 0.064 0.000 1.224 103 W CA -1.487 55.875 57.345 0.028 0.000 1.159 103 W CB 0.956 30.393 29.460 -0.038 0.000 1.454 103 W HN 0.672 nan 8.180 nan 0.000 0.569 104 G N 0.103 109.099 108.800 0.327 0.000 2.543 104 G HA2 0.426 4.414 3.960 0.047 0.000 0.290 104 G HA3 0.426 4.414 3.960 0.047 0.000 0.290 104 G C -0.185 174.909 174.900 0.324 0.000 1.310 104 G CA -0.512 44.720 45.100 0.220 0.000 1.025 104 G HN 0.469 nan 8.290 nan 0.000 0.502 105 Q N -0.714 119.211 119.800 0.208 0.000 2.360 105 Q HA 0.427 4.795 4.340 0.047 0.000 0.202 105 Q C 1.012 177.094 176.000 0.136 0.000 0.915 105 Q CA 0.207 56.135 55.803 0.207 0.000 0.943 105 Q CB 0.131 28.935 28.738 0.110 0.000 1.064 105 Q HN 1.272 nan 8.270 nan 0.000 0.511 106 G N -0.101 108.718 108.800 0.032 0.000 2.755 106 G HA2 -0.158 3.830 3.960 0.047 0.000 0.686 106 G HA3 -0.158 3.830 3.960 0.047 0.000 0.686 106 G C -0.627 174.174 174.900 -0.165 0.000 1.427 106 G CA -0.346 44.519 45.100 -0.392 0.000 0.873 106 G HN 0.132 nan 8.290 nan 0.000 0.580 107 T N 0.853 115.345 114.554 -0.103 0.000 2.847 107 T HA 0.556 4.934 4.350 0.047 0.000 0.291 107 T C 0.319 175.049 174.700 0.049 0.000 0.998 107 T CA 0.362 62.480 62.100 0.029 0.000 0.967 107 T CB 1.522 70.469 68.868 0.132 0.000 0.954 107 T HN 1.176 nan 8.240 nan 0.000 0.441 108 S N 3.475 119.182 115.700 0.011 0.000 2.414 108 S HA 0.331 4.830 4.470 0.047 0.000 0.290 108 S C 0.090 174.739 174.600 0.081 0.000 1.160 108 S CA -0.557 57.652 58.200 0.015 0.000 1.069 108 S CB -0.247 62.945 63.200 -0.013 0.000 1.012 108 S HN 0.493 nan 8.310 nan 0.000 0.510 109 V N 6.330 126.337 119.914 0.155 0.000 2.383 109 V HA 0.353 4.501 4.120 0.047 0.000 0.275 109 V C 0.319 176.502 176.094 0.147 0.000 1.036 109 V CA -0.376 62.035 62.300 0.186 0.000 0.889 109 V CB 1.483 33.499 31.823 0.322 0.000 0.985 109 V HN 0.865 nan 8.190 nan 0.000 0.459 110 T N 5.020 119.645 114.554 0.119 0.000 2.791 110 T HA 0.478 4.856 4.350 0.047 0.000 0.288 110 T C -0.342 174.450 174.700 0.153 0.000 0.999 110 T CA -0.324 61.853 62.100 0.128 0.000 0.952 110 T CB 1.309 70.233 68.868 0.094 0.000 0.938 110 T HN 0.312 nan 8.240 nan 0.000 0.444 111 V N 3.289 123.298 119.914 0.159 0.000 2.284 111 V HA 0.529 4.677 4.120 0.047 0.000 0.274 111 V C 0.264 176.450 176.094 0.153 0.000 1.023 111 V CA -0.565 61.821 62.300 0.143 0.000 0.808 111 V CB 1.024 32.914 31.823 0.112 0.000 1.035 111 V HN 0.875 nan 8.190 nan 0.000 0.445 112 S N 3.443 119.257 115.700 0.190 0.000 2.766 112 S HA 0.729 5.227 4.470 0.047 0.000 0.307 112 S C 1.295 175.908 174.600 0.022 0.000 1.121 112 S CA 0.118 58.405 58.200 0.145 0.000 0.980 112 S CB 1.851 65.229 63.200 0.297 0.000 1.159 112 S HN 0.921 nan 8.310 nan 0.000 0.546 113 A N 0.799 123.583 122.820 -0.060 0.000 2.215 113 A HA 0.467 4.815 4.320 0.047 0.000 0.208 113 A C 1.149 178.662 177.584 -0.118 0.000 1.296 113 A CA 0.909 52.895 52.037 -0.085 0.000 0.918 113 A CB -1.977 16.960 19.000 -0.105 0.000 0.806 113 A HN 2.066 nan 8.150 nan 0.000 0.490 114 A N -1.225 121.530 122.820 -0.108 0.000 2.930 114 A HA -0.138 4.210 4.320 0.047 0.000 0.273 114 A C 0.383 177.861 177.584 -0.176 0.000 1.435 114 A CA 1.182 53.165 52.037 -0.090 0.000 0.780 114 A CB -1.893 17.083 19.000 -0.041 0.000 1.034 114 A HN 0.410 nan 8.150 nan 0.000 0.562 115 K N -0.460 119.681 120.400 -0.432 0.000 2.109 115 K HA 0.840 5.188 4.320 0.047 0.000 0.243 115 K C -0.017 176.406 176.600 -0.294 0.000 1.006 115 K CA 0.006 56.010 56.287 -0.472 0.000 0.917 115 K CB 1.165 33.233 32.500 -0.719 0.000 1.081 115 K HN 0.525 nan 8.250 nan 0.000 0.468 116 T N 1.005 115.541 114.554 -0.030 0.000 4.266 116 T HA 0.232 4.610 4.350 0.047 0.000 0.368 116 T C -1.452 173.374 174.700 0.211 0.000 0.992 116 T CA -0.618 61.634 62.100 0.253 0.000 1.044 116 T CB 0.978 69.963 68.868 0.195 0.000 1.150 116 T HN 0.522 nan 8.240 nan 0.000 0.470 117 T N 5.054 119.803 114.554 0.326 0.000 2.993 117 T HA 0.609 4.987 4.350 0.047 0.000 0.312 117 T C -2.944 171.959 174.700 0.339 0.000 1.115 117 T CA -1.391 60.861 62.100 0.255 0.000 1.027 117 T CB 2.533 71.504 68.868 0.172 0.000 1.116 117 T HN 0.256 nan 8.240 nan 0.000 0.464 118 P HA 0.293 nan 4.420 nan 0.000 0.275 118 P C -2.595 174.769 177.300 0.108 0.000 1.227 118 P CA -1.489 61.769 63.100 0.264 0.000 0.781 118 P CB 0.082 31.888 31.700 0.176 0.000 0.906 119 P HA 0.105 nan 4.420 nan 0.000 0.274 119 P C -0.578 176.667 177.300 -0.091 0.000 1.260 119 P CA -0.127 62.945 63.100 -0.048 0.000 0.793 119 P CB 0.554 32.114 31.700 -0.232 0.000 1.048 120 S N -0.211 115.394 115.700 -0.158 0.000 2.596 120 S HA 0.355 4.854 4.470 0.047 0.000 0.318 120 S C -0.306 173.933 174.600 -0.603 0.000 1.097 120 S CA -0.620 57.361 58.200 -0.364 0.000 1.080 120 S CB 0.866 63.862 63.200 -0.340 0.000 0.991 120 S HN 0.180 nan 8.310 nan 0.000 0.471 121 V N 4.510 124.102 119.914 -0.537 0.000 2.383 121 V HA 0.434 4.582 4.120 0.047 0.000 0.275 121 V C -1.247 174.565 176.094 -0.469 0.000 1.036 121 V CA -0.558 61.487 62.300 -0.425 0.000 0.889 121 V CB 0.169 31.852 31.823 -0.235 0.000 0.985 121 V HN 0.760 nan 8.190 nan 0.000 0.459 122 Y N 6.058 126.363 120.300 0.009 0.000 2.341 122 Y HA 0.501 5.078 4.550 0.045 0.000 0.338 122 Y C -2.151 173.768 175.900 0.031 0.000 0.965 122 Y CA -3.369 54.743 58.100 0.020 0.000 1.108 122 Y CB 1.853 40.329 38.460 0.028 0.000 1.180 122 Y HN 0.442 nan 8.280 nan 0.000 0.458 123 P HA 0.197 nan 4.420 nan 0.000 0.276 123 P C -0.849 176.541 177.300 0.149 0.000 1.230 123 P CA -0.017 63.169 63.100 0.143 0.000 0.776 123 P CB 1.410 33.179 31.700 0.115 0.000 0.888 124 L N 3.006 124.328 121.223 0.165 0.000 2.294 124 L HA 0.638 5.006 4.340 0.047 0.000 0.283 124 L C 0.387 177.327 176.870 0.116 0.000 1.015 124 L CA -0.566 54.355 54.840 0.135 0.000 0.831 124 L CB 1.378 43.523 42.059 0.144 0.000 1.217 124 L HN 0.418 nan 8.230 nan 0.000 0.420 125 A N 4.651 127.520 122.820 0.081 0.000 2.401 125 A HA 0.925 5.273 4.320 0.047 0.000 0.310 125 A C -2.391 175.217 177.584 0.039 0.000 1.075 125 A CA -1.264 50.809 52.037 0.060 0.000 0.746 125 A CB 0.919 19.953 19.000 0.057 0.000 1.277 125 A HN 0.510 nan 8.150 nan 0.000 0.425 126 P HA 0.320 nan 4.420 nan 0.000 0.278 126 P C 0.986 178.294 177.300 0.013 0.000 1.270 126 P CA 0.435 63.544 63.100 0.015 0.000 0.800 126 P CB 0.464 32.169 31.700 0.009 0.000 1.142 127 G N -2.041 106.764 108.800 0.008 0.000 3.044 127 G HA2 0.376 4.365 3.960 0.047 0.000 0.223 127 G HA3 0.376 4.365 3.960 0.047 0.000 0.223 127 G C -0.149 174.754 174.900 0.005 0.000 1.123 127 G CA 0.585 45.689 45.100 0.006 0.000 0.765 127 G HN 0.735 nan 8.290 nan 0.000 0.546 128 S N -2.108 113.595 115.700 0.004 0.000 2.633 128 S HA 0.706 5.204 4.470 0.047 0.000 0.271 128 S C -1.345 173.256 174.600 0.002 0.000 1.112 128 S CA -0.060 58.142 58.200 0.003 0.000 0.828 128 S CB 1.353 64.554 63.200 0.001 0.000 1.086 128 S HN 1.546 nan 8.310 nan 0.000 0.461 129 A N 0.340 123.160 122.820 0.001 0.000 2.521 129 A HA 0.818 5.166 4.320 0.047 0.000 0.298 129 A C -0.211 177.373 177.584 -0.000 0.000 1.044 129 A CA -0.173 51.864 52.037 -0.000 0.000 0.911 129 A CB 0.294 19.295 19.000 0.000 0.000 1.376 129 A HN 2.207 nan 8.150 nan 0.000 0.392 130 A N 1.284 124.103 122.820 -0.002 0.000 2.351 130 A HA 0.540 4.888 4.320 0.047 0.000 0.257 130 A C 1.093 178.675 177.584 -0.002 0.000 1.087 130 A CA -0.092 51.944 52.037 -0.002 0.000 0.798 130 A CB 0.433 19.431 19.000 -0.002 0.000 1.033 130 A HN 0.890 nan 8.150 nan 0.000 0.488 131 Q N 0.500 120.300 119.800 -0.001 0.000 2.119 131 Q HA -0.113 4.255 4.340 0.047 0.000 0.201 131 Q C 1.816 177.814 176.000 -0.003 0.000 0.972 131 Q CA 2.283 58.085 55.803 -0.002 0.000 0.847 131 Q CB -0.303 28.434 28.738 -0.001 0.000 0.903 131 Q HN 0.931 nan 8.270 nan 0.000 0.433 132 T N 1.352 115.904 114.554 -0.003 0.000 2.759 132 T HA -0.083 4.295 4.350 0.047 0.000 0.269 132 T C 0.841 175.539 174.700 -0.005 0.000 1.042 132 T CA 0.585 62.683 62.100 -0.003 0.000 1.140 132 T CB -0.184 68.682 68.868 -0.003 0.000 0.864 132 T HN 0.280 nan 8.240 nan 0.000 0.455 133 N N 2.337 121.034 118.700 -0.005 0.000 2.498 133 N HA 0.147 4.915 4.740 0.047 0.000 0.277 133 N C 0.667 176.172 175.510 -0.008 0.000 1.208 133 N CA -0.207 52.839 53.050 -0.007 0.000 1.029 133 N CB 0.703 39.185 38.487 -0.007 0.000 1.403 133 N HN 0.225 nan 8.380 nan 0.000 0.500 134 S N 1.727 117.422 115.700 -0.009 0.000 2.436 134 S HA -0.088 4.410 4.470 0.047 0.000 0.215 134 S C 0.906 175.498 174.600 -0.014 0.000 1.047 134 S CA 0.756 58.950 58.200 -0.010 0.000 1.086 134 S CB -0.082 63.112 63.200 -0.009 0.000 1.072 134 S HN 0.516 nan 8.310 nan 0.000 0.411 135 M N 3.063 122.653 119.600 -0.017 0.000 2.734 135 M HA 0.075 4.583 4.480 0.047 0.000 0.356 135 M C -1.020 175.263 176.300 -0.028 0.000 1.790 135 M CA 0.095 55.381 55.300 -0.024 0.000 1.231 135 M CB -1.006 31.579 32.600 -0.024 0.000 2.102 135 M HN -0.006 nan 8.290 nan 0.000 0.463 136 V N 4.015 123.910 119.914 -0.031 0.000 2.465 136 V HA 0.513 4.661 4.120 0.047 0.000 0.279 136 V C 0.493 176.556 176.094 -0.051 0.000 1.045 136 V CA -0.766 61.515 62.300 -0.031 0.000 0.938 136 V CB 1.313 33.123 31.823 -0.022 0.000 0.986 136 V HN 0.855 nan 8.190 nan 0.000 0.467 137 T N 4.268 118.793 114.554 -0.048 0.000 2.797 137 T HA 0.824 5.202 4.350 0.047 0.000 0.279 137 T C -0.656 174.012 174.700 -0.054 0.000 0.991 137 T CA -0.614 61.444 62.100 -0.071 0.000 0.979 137 T CB 1.150 69.983 68.868 -0.058 0.000 0.943 137 T HN 0.369 nan 8.240 nan 0.000 0.444 138 L N 1.613 122.780 121.223 -0.094 0.000 2.235 138 L HA 1.002 5.370 4.340 0.047 0.000 0.260 138 L C 0.557 177.440 176.870 0.021 0.000 1.025 138 L CA -1.345 53.483 54.840 -0.019 0.000 0.836 138 L CB 1.942 44.003 42.059 0.003 0.000 1.395 138 L HN 0.988 nan 8.230 nan 0.000 0.443 139 G N -1.161 107.782 108.800 0.239 0.000 2.649 139 G HA2 0.544 4.532 3.960 0.047 0.000 0.290 139 G HA3 0.544 4.532 3.960 0.047 0.000 0.290 139 G C -2.299 172.921 174.900 0.533 0.000 1.426 139 G CA -0.325 45.058 45.100 0.472 0.000 0.794 139 G HN 0.555 nan 8.290 nan 0.000 0.483 140 c N 0.360 119.223 118.600 0.438 0.000 2.432 140 c HA 0.583 5.181 4.570 0.047 0.000 0.334 140 c C -0.571 173.593 174.090 0.124 0.000 1.155 140 c CA -0.621 55.793 56.329 0.143 0.000 1.335 140 c CB 0.230 42.629 42.510 -0.185 0.000 1.964 140 c HN 0.752 nan 8.230 nan 0.000 0.444 141 L N 6.242 127.541 121.223 0.125 0.000 2.257 141 L HA 0.659 5.027 4.340 0.047 0.000 0.290 141 L C -0.523 176.389 176.870 0.071 0.000 1.044 141 L CA 0.268 55.189 54.840 0.136 0.000 0.810 141 L CB 1.042 43.218 42.059 0.196 0.000 1.193 141 L HN 0.460 nan 8.230 nan 0.000 0.425 142 V N 6.246 126.194 119.914 0.057 0.000 2.311 142 V HA 0.450 4.598 4.120 0.047 0.000 0.275 142 V C 0.077 176.255 176.094 0.140 0.000 1.022 142 V CA -0.581 61.723 62.300 0.008 0.000 0.830 142 V CB 0.907 32.695 31.823 -0.058 0.000 1.012 142 V HN 0.763 nan 8.190 nan 0.000 0.452 143 K N 3.210 123.672 120.400 0.103 0.000 2.318 143 K HA 0.660 5.008 4.320 0.047 0.000 0.249 143 K C 0.481 177.173 176.600 0.153 0.000 0.942 143 K CA 0.044 56.431 56.287 0.167 0.000 0.808 143 K CB 1.882 34.502 32.500 0.200 0.000 1.189 143 K HN 0.878 nan 8.250 nan 0.000 0.428 144 G N 3.172 112.055 108.800 0.139 0.000 2.341 144 G HA2 -0.251 3.737 3.960 0.047 0.000 0.278 144 G HA3 -0.251 3.737 3.960 0.047 0.000 0.278 144 G C -0.966 174.036 174.900 0.171 0.000 1.111 144 G CA 0.775 45.942 45.100 0.112 0.000 0.982 144 G HN 0.648 nan 8.290 nan 0.000 0.502 145 Y N -1.877 118.472 120.300 0.081 0.000 2.602 145 Y HA 0.902 5.478 4.550 0.044 0.000 0.342 145 Y C -0.737 175.350 175.900 0.311 0.000 1.029 145 Y CA -3.098 55.049 58.100 0.078 0.000 1.080 145 Y CB 1.683 40.021 38.460 -0.203 0.000 1.284 145 Y HN 0.676 nan 8.280 nan 0.000 0.485 146 F N 2.898 123.069 119.950 0.367 0.000 2.660 146 F HA 0.572 5.128 4.527 0.048 0.000 0.320 146 F C -3.193 172.870 175.800 0.440 0.000 1.099 146 F CA -1.636 56.583 58.000 0.365 0.000 1.061 146 F CB 2.076 41.184 39.000 0.180 0.000 1.300 146 F HN 0.504 nan 8.300 nan 0.000 0.479 147 P HA 0.317 nan 4.420 nan 0.000 0.307 147 P C -0.979 176.306 177.300 -0.024 0.000 1.307 147 P CA -0.351 62.430 63.100 -0.532 0.000 0.814 147 P CB 1.482 32.778 31.700 -0.673 0.000 1.311 148 E N 0.310 120.353 120.200 -0.261 0.000 2.422 148 E HA 0.163 4.541 4.350 0.047 0.000 0.260 148 E C -1.643 174.924 176.600 -0.055 0.000 1.108 148 E CA -0.549 55.744 56.400 -0.178 0.000 0.943 148 E CB -0.332 29.130 29.700 -0.395 0.000 0.961 148 E HN 0.455 nan 8.360 nan 0.000 0.443 149 P HA 0.451 nan 4.420 nan 0.000 0.332 149 P C -1.009 176.244 177.300 -0.078 0.000 1.256 149 P CA -0.593 62.474 63.100 -0.055 0.000 0.819 149 P CB 1.234 32.895 31.700 -0.066 0.000 1.377 150 V N -0.809 119.013 119.914 -0.154 0.000 2.760 150 V HA 0.346 4.494 4.120 0.047 0.000 0.309 150 V C -0.249 175.753 176.094 -0.154 0.000 1.077 150 V CA -0.394 61.761 62.300 -0.242 0.000 0.910 150 V CB 1.962 33.482 31.823 -0.506 0.000 1.008 150 V HN 0.499 nan 8.190 nan 0.000 0.424 151 T N 3.897 118.369 114.554 -0.136 0.000 2.811 151 T HA 0.432 4.811 4.350 0.047 0.000 0.309 151 T C -0.260 174.355 174.700 -0.142 0.000 1.005 151 T CA -0.157 61.877 62.100 -0.110 0.000 0.955 151 T CB 0.617 69.436 68.868 -0.082 0.000 0.970 151 T HN 0.355 nan 8.240 nan 0.000 0.496 152 V N 4.516 124.345 119.914 -0.142 0.000 2.394 152 V HA 0.574 4.722 4.120 0.047 0.000 0.282 152 V C 0.400 176.374 176.094 -0.201 0.000 1.031 152 V CA -0.475 61.703 62.300 -0.204 0.000 0.881 152 V CB 1.538 33.253 31.823 -0.180 0.000 0.982 152 V HN 0.860 nan 8.190 nan 0.000 0.451 153 T N 2.541 116.919 114.554 -0.294 0.000 2.896 153 T HA 0.355 4.733 4.350 0.047 0.000 0.297 153 T C -0.123 174.332 174.700 -0.408 0.000 1.108 153 T CA -0.325 61.650 62.100 -0.208 0.000 1.004 153 T CB 1.886 70.696 68.868 -0.097 0.000 1.159 153 T HN 0.627 nan 8.240 nan 0.000 0.499 154 W N 0.725 122.023 121.300 -0.003 0.000 2.580 154 W HA 0.219 4.906 4.660 0.045 0.000 0.287 154 W C 2.145 178.667 176.519 0.004 0.000 1.175 154 W CA 0.178 57.526 57.345 0.005 0.000 1.409 154 W CB 0.155 29.622 29.460 0.012 0.000 1.101 154 W HN 0.484 nan 8.180 nan 0.000 0.558 155 N N -2.156 116.655 118.700 0.185 0.000 2.646 155 N HA 0.055 4.823 4.740 0.047 0.000 0.214 155 N C 0.705 176.243 175.510 0.047 0.000 1.042 155 N CA 1.212 54.330 53.050 0.112 0.000 0.925 155 N CB 0.717 39.268 38.487 0.107 0.000 1.383 155 N HN -0.204 nan 8.380 nan 0.000 0.439 156 S N -2.409 113.315 115.700 0.040 0.000 2.585 156 S HA 0.326 4.824 4.470 0.047 0.000 0.201 156 S C 0.486 175.096 174.600 0.017 0.000 0.826 156 S CA 0.258 58.465 58.200 0.013 0.000 1.552 156 S CB 0.468 63.675 63.200 0.012 0.000 1.270 156 S HN 0.520 nan 8.310 nan 0.000 0.586 157 G N 1.669 110.492 108.800 0.038 0.000 2.229 157 G HA2 -0.262 3.726 3.960 0.047 0.000 0.189 157 G HA3 -0.262 3.726 3.960 0.047 0.000 0.189 157 G C 1.011 175.938 174.900 0.045 0.000 1.000 157 G CA 0.888 46.011 45.100 0.038 0.000 0.663 157 G HN 0.907 nan 8.290 nan 0.000 0.493 158 S N 0.010 115.740 115.700 0.051 0.000 2.357 158 S HA 0.219 4.717 4.470 0.047 0.000 0.221 158 S C 1.311 175.943 174.600 0.052 0.000 1.031 158 S CA 0.654 58.881 58.200 0.044 0.000 0.982 158 S CB -0.200 63.025 63.200 0.041 0.000 0.853 158 S HN 0.510 nan 8.310 nan 0.000 0.458 159 L N 2.739 124.013 121.223 0.084 0.000 2.454 159 L HA 0.236 4.604 4.340 0.047 0.000 0.284 159 L C 0.800 177.721 176.870 0.084 0.000 1.139 159 L CA -0.464 54.425 54.840 0.082 0.000 0.911 159 L CB 0.524 42.658 42.059 0.125 0.000 1.262 159 L HN 0.334 nan 8.230 nan 0.000 0.453 160 S N 0.222 115.945 115.700 0.038 0.000 2.438 160 S HA -0.001 4.497 4.470 0.047 0.000 0.220 160 S C 0.857 175.452 174.600 -0.008 0.000 1.045 160 S CA 0.102 58.317 58.200 0.025 0.000 0.940 160 S CB 0.268 63.474 63.200 0.010 0.000 0.863 160 S HN 0.733 nan 8.310 nan 0.000 0.539 161 S N 0.686 116.373 115.700 -0.023 0.000 2.564 161 S HA 0.514 5.012 4.470 0.047 0.000 0.278 161 S C 1.136 175.700 174.600 -0.061 0.000 1.333 161 S CA 0.121 58.296 58.200 -0.041 0.000 1.048 161 S CB 0.804 63.986 63.200 -0.030 0.000 0.900 161 S HN 0.975 nan 8.310 nan 0.000 0.505 162 G N 0.926 109.689 108.800 -0.062 0.000 2.195 162 G HA2 -0.237 3.751 3.960 0.047 0.000 0.246 162 G HA3 -0.237 3.751 3.960 0.047 0.000 0.246 162 G C 0.010 174.880 174.900 -0.051 0.000 0.984 162 G CA -0.140 44.937 45.100 -0.038 0.000 0.633 162 G HN 1.164 nan 8.290 nan 0.000 0.525 163 V N 2.840 122.686 119.914 -0.114 0.000 2.470 163 V HA 0.347 4.495 4.120 0.047 0.000 0.276 163 V C 0.322 176.346 176.094 -0.117 0.000 1.040 163 V CA -0.096 62.156 62.300 -0.080 0.000 1.008 163 V CB 0.877 32.740 31.823 0.066 0.000 0.990 163 V HN 0.360 nan 8.190 nan 0.000 0.477 164 H N 2.996 122.055 119.070 -0.018 0.000 2.786 164 H HA 0.268 4.830 4.556 0.010 0.000 0.284 164 H C -0.302 174.975 175.328 -0.086 0.000 1.104 164 H CA -0.383 55.584 56.048 -0.134 0.000 1.339 164 H CB 1.453 31.125 29.762 -0.150 0.000 1.427 164 H HN 0.530 nan 8.280 nan 0.000 0.497 165 T N 4.938 119.474 114.554 -0.029 0.000 2.762 165 T HA 0.173 4.551 4.350 0.047 0.000 0.303 165 T C 0.416 175.077 174.700 -0.065 0.000 0.977 165 T CA -0.412 61.727 62.100 0.065 0.000 0.961 165 T CB -0.312 68.597 68.868 0.068 0.000 0.944 165 T HN 0.187 nan 8.240 nan 0.000 0.481 166 F N 3.977 124.009 119.950 0.136 0.000 2.459 166 F HA 0.302 4.853 4.527 0.040 0.000 0.346 166 F C -1.610 174.244 175.800 0.090 0.000 1.128 166 F CA -2.263 55.803 58.000 0.111 0.000 1.268 166 F CB -0.044 39.022 39.000 0.111 0.000 1.161 166 F HN 0.327 nan 8.300 nan 0.000 0.583 167 P HA 0.130 nan 4.420 nan 0.000 0.267 167 P C -0.959 176.453 177.300 0.187 0.000 1.209 167 P CA -0.142 63.055 63.100 0.162 0.000 0.763 167 P CB 0.477 32.261 31.700 0.139 0.000 0.816 168 A N 3.893 126.809 122.820 0.159 0.000 2.488 168 A HA 0.282 4.630 4.320 0.047 0.000 0.249 168 A C 0.060 177.773 177.584 0.214 0.000 1.083 168 A CA 0.005 52.158 52.037 0.194 0.000 0.768 168 A CB -0.061 19.051 19.000 0.187 0.000 1.017 168 A HN 0.397 nan 8.150 nan 0.000 0.496 169 V N 4.460 124.489 119.914 0.191 0.000 2.435 169 V HA 0.243 4.391 4.120 0.047 0.000 0.290 169 V C 0.400 176.554 176.094 0.100 0.000 1.030 169 V CA -0.561 61.827 62.300 0.147 0.000 0.881 169 V CB 1.549 33.428 31.823 0.092 0.000 0.983 169 V HN 0.839 nan 8.190 nan 0.000 0.445 170 L N 4.870 126.107 121.223 0.023 0.000 2.462 170 L HA 0.143 4.511 4.340 0.047 0.000 0.272 170 L C 1.046 177.842 176.870 -0.123 0.000 1.166 170 L CA 0.417 55.136 54.840 -0.201 0.000 0.880 170 L CB 0.855 42.748 42.059 -0.276 0.000 1.142 170 L HN 0.814 nan 8.230 nan 0.000 0.473 171 Q N 1.779 121.493 119.800 -0.143 0.000 2.480 171 Q HA 0.039 4.407 4.340 0.047 0.000 0.580 171 Q C 1.319 177.267 176.000 -0.087 0.000 1.058 171 Q CA 0.419 56.174 55.803 -0.081 0.000 0.593 171 Q CB -0.025 28.675 28.738 -0.064 0.000 4.374 171 Q HN 0.750 nan 8.270 nan 0.000 0.282 172 S N 0.449 116.102 115.700 -0.078 0.000 2.339 172 S HA -0.020 4.479 4.470 0.047 0.000 0.213 172 S C 0.562 175.103 174.600 -0.099 0.000 1.033 172 S CA 0.955 59.112 58.200 -0.072 0.000 0.950 172 S CB 0.095 63.263 63.200 -0.053 0.000 0.893 172 S HN 0.363 nan 8.310 nan 0.000 0.492 173 D N 0.152 120.484 120.400 -0.113 0.000 2.540 173 D HA 0.377 5.045 4.640 0.047 0.000 0.229 173 D C -0.500 175.713 176.300 -0.145 0.000 1.250 173 D CA 0.138 54.047 54.000 -0.151 0.000 0.817 173 D CB 0.818 41.519 40.800 -0.165 0.000 1.060 173 D HN 0.240 nan 8.370 nan 0.000 0.508 174 L N -0.194 120.947 121.223 -0.137 0.000 2.327 174 L HA 0.441 4.809 4.340 0.047 0.000 0.258 174 L C -0.980 175.710 176.870 -0.300 0.000 1.024 174 L CA -1.099 53.673 54.840 -0.113 0.000 0.825 174 L CB 1.773 43.807 42.059 -0.042 0.000 1.386 174 L HN -0.216 nan 8.230 nan 0.000 0.417 175 Y N -0.446 119.643 120.300 -0.351 0.000 2.419 175 Y HA 0.632 5.210 4.550 0.046 0.000 0.328 175 Y C 0.057 175.630 175.900 -0.545 0.000 1.162 175 Y CA -0.392 57.347 58.100 -0.601 0.000 1.174 175 Y CB 2.226 39.998 38.460 -1.147 0.000 1.228 175 Y HN 0.357 nan 8.280 nan 0.000 0.473 176 T N 4.040 118.587 114.554 -0.012 0.000 3.105 176 T HA 0.582 4.961 4.350 0.047 0.000 0.321 176 T C -1.546 173.287 174.700 0.222 0.000 1.135 176 T CA -0.692 61.499 62.100 0.151 0.000 1.053 176 T CB 0.971 69.898 68.868 0.100 0.000 1.133 176 T HN 0.484 nan 8.240 nan 0.000 0.463 177 L N 0.353 121.744 121.223 0.280 0.000 2.301 177 L HA 1.088 5.456 4.340 0.047 0.000 0.249 177 L C -0.660 176.327 176.870 0.195 0.000 1.069 177 L CA -1.043 53.938 54.840 0.235 0.000 0.865 177 L CB 1.549 43.756 42.059 0.246 0.000 1.467 177 L HN 0.688 nan 8.230 nan 0.000 0.419 178 S N -1.089 114.748 115.700 0.229 0.000 2.537 178 S HA 0.803 5.301 4.470 0.047 0.000 0.271 178 S C -0.960 173.876 174.600 0.393 0.000 1.148 178 S CA -0.292 58.048 58.200 0.233 0.000 0.868 178 S CB 1.118 64.411 63.200 0.155 0.000 1.115 178 S HN 1.167 nan 8.310 nan 0.000 0.461 179 S N 0.934 116.882 115.700 0.413 0.000 2.568 179 S HA 0.922 5.420 4.470 0.047 0.000 0.293 179 S C -0.715 174.313 174.600 0.713 0.000 1.089 179 S CA -0.051 58.506 58.200 0.594 0.000 0.945 179 S CB 1.479 65.019 63.200 0.567 0.000 1.077 179 S HN 1.783 nan 8.310 nan 0.000 0.485 180 S N 1.595 117.605 115.700 0.518 0.000 2.588 180 S HA 0.861 5.359 4.470 0.047 0.000 0.275 180 S C -1.491 172.947 174.600 -0.270 0.000 1.130 180 S CA -0.614 57.662 58.200 0.126 0.000 0.855 180 S CB 1.432 64.719 63.200 0.145 0.000 1.116 180 S HN 0.678 nan 8.310 nan 0.000 0.472 181 V N 1.718 121.281 119.914 -0.586 0.000 2.760 181 V HA 0.655 4.803 4.120 0.047 0.000 0.309 181 V C -0.244 175.666 176.094 -0.306 0.000 1.077 181 V CA -0.521 61.433 62.300 -0.578 0.000 0.910 181 V CB 2.353 33.541 31.823 -1.057 0.000 1.008 181 V HN 1.147 nan 8.190 nan 0.000 0.424 182 T N 1.442 115.890 114.554 -0.178 0.000 2.811 182 T HA 0.714 5.092 4.350 0.047 0.000 0.309 182 T C -0.607 174.033 174.700 -0.099 0.000 1.005 182 T CA -0.512 61.524 62.100 -0.107 0.000 0.955 182 T CB 0.770 69.606 68.868 -0.054 0.000 0.970 182 T HN 0.312 nan 8.240 nan 0.000 0.496 183 V N 5.656 125.514 119.914 -0.093 0.000 2.628 183 V HA 0.470 4.618 4.120 0.047 0.000 0.306 183 V C -2.256 173.814 176.094 -0.041 0.000 1.045 183 V CA -2.586 59.674 62.300 -0.067 0.000 0.905 183 V CB 1.919 33.700 31.823 -0.069 0.000 0.997 183 V HN 0.658 nan 8.190 nan 0.000 0.436 184 P HA 0.021 nan 4.420 nan 0.000 0.268 184 P C 0.774 178.065 177.300 -0.015 0.000 1.208 184 P CA 0.162 63.250 63.100 -0.019 0.000 0.777 184 P CB 0.457 32.148 31.700 -0.014 0.000 0.875 185 S N -0.460 115.233 115.700 -0.012 0.000 2.595 185 S HA -0.077 4.421 4.470 0.047 0.000 0.235 185 S C 1.412 176.010 174.600 -0.004 0.000 0.974 185 S CA 1.076 59.271 58.200 -0.008 0.000 0.942 185 S CB -0.798 62.398 63.200 -0.007 0.000 0.766 185 S HN 0.322 nan 8.310 nan 0.000 0.536 186 S N 2.762 118.460 115.700 -0.004 0.000 2.387 186 S HA 0.126 4.624 4.470 0.047 0.000 0.221 186 S C -0.384 174.216 174.600 0.001 0.000 1.041 186 S CA 0.544 58.744 58.200 -0.001 0.000 0.959 186 S CB -0.854 62.345 63.200 -0.001 0.000 0.843 186 S HN 0.571 nan 8.310 nan 0.000 0.488 187 P HA -0.050 nan 4.420 nan 0.000 0.213 187 P C 1.416 178.721 177.300 0.009 0.000 1.170 187 P CA 1.107 64.210 63.100 0.005 0.000 0.889 187 P CB -0.055 31.647 31.700 0.003 0.000 0.782 188 R N 1.804 122.308 120.500 0.006 0.000 2.162 188 R HA -0.167 4.201 4.340 0.047 0.000 0.245 188 R C -0.419 175.891 176.300 0.017 0.000 1.129 188 R CA 3.126 59.233 56.100 0.013 0.000 0.940 188 R CB -2.438 27.866 30.300 0.007 0.000 0.875 188 R HN 0.194 nan 8.270 nan 0.000 0.437 189 P HA -0.127 nan 4.420 nan 0.000 0.216 189 P C 0.325 177.634 177.300 0.015 0.000 1.153 189 P CA 2.198 65.306 63.100 0.013 0.000 0.858 189 P CB -0.154 31.551 31.700 0.009 0.000 0.789 190 S N -2.369 113.339 115.700 0.014 0.000 2.651 190 S HA 0.349 4.847 4.470 0.047 0.000 0.246 190 S C 0.095 174.704 174.600 0.016 0.000 1.039 190 S CA -0.583 57.626 58.200 0.014 0.000 1.013 190 S CB -0.020 63.186 63.200 0.011 0.000 0.861 190 S HN 0.100 nan 8.310 nan 0.000 0.485 191 E N 1.623 121.835 120.200 0.020 0.000 2.321 191 E HA 0.351 4.729 4.350 0.047 0.000 0.278 191 E C -0.994 175.626 176.600 0.034 0.000 0.902 191 E CA -0.685 55.730 56.400 0.025 0.000 0.758 191 E CB 2.123 31.837 29.700 0.023 0.000 1.213 191 E HN 0.408 nan 8.360 nan 0.000 0.426 192 T N -1.252 113.325 114.554 0.038 0.000 2.910 192 T HA 0.467 4.845 4.350 0.047 0.000 0.293 192 T C -0.006 174.735 174.700 0.069 0.000 1.015 192 T CA -0.596 61.533 62.100 0.049 0.000 1.094 192 T CB 0.800 69.694 68.868 0.043 0.000 0.968 192 T HN 0.107 nan 8.240 nan 0.000 0.521 193 V N 3.308 123.277 119.914 0.092 0.000 2.447 193 V HA 0.571 4.719 4.120 0.047 0.000 0.292 193 V C -0.001 176.187 176.094 0.157 0.000 1.021 193 V CA -0.848 61.541 62.300 0.148 0.000 0.850 193 V CB 1.633 33.557 31.823 0.168 0.000 1.005 193 V HN 1.259 nan 8.190 nan 0.000 0.426 194 T N 0.498 115.133 114.554 0.135 0.000 2.930 194 T HA 0.364 4.742 4.350 0.047 0.000 0.313 194 T C -0.152 174.542 174.700 -0.010 0.000 1.019 194 T CA -0.630 61.507 62.100 0.062 0.000 1.004 194 T CB 0.771 69.656 68.868 0.029 0.000 0.987 194 T HN 0.918 nan 8.240 nan 0.000 0.456 195 c N 3.426 121.942 118.600 -0.141 0.000 2.585 195 c HA 0.576 5.174 4.570 0.047 0.000 0.406 195 c C 0.134 174.047 174.090 -0.295 0.000 1.312 195 c CA -0.791 55.284 56.329 -0.424 0.000 1.924 195 c CB -1.565 40.369 42.510 -0.961 0.000 2.578 195 c HN 0.844 nan 8.230 nan 0.000 0.580 196 N N 2.965 121.503 118.700 -0.270 0.000 2.437 196 N HA 0.483 5.251 4.740 0.047 0.000 0.243 196 N C -0.574 174.811 175.510 -0.209 0.000 1.041 196 N CA -0.224 52.715 53.050 -0.185 0.000 0.940 196 N CB 1.348 39.762 38.487 -0.123 0.000 1.133 196 N HN 0.679 nan 8.380 nan 0.000 0.506 197 V N 1.107 120.907 119.914 -0.190 0.000 2.472 197 V HA 0.814 4.963 4.120 0.047 0.000 0.290 197 V C 0.087 176.098 176.094 -0.139 0.000 1.037 197 V CA -0.807 61.378 62.300 -0.192 0.000 0.908 197 V CB 1.198 32.895 31.823 -0.209 0.000 0.985 197 V HN 0.705 nan 8.190 nan 0.000 0.454 198 A N 3.081 125.823 122.820 -0.131 0.000 2.374 198 A HA 0.722 5.070 4.320 0.047 0.000 0.305 198 A C -1.250 176.313 177.584 -0.035 0.000 1.053 198 A CA -0.480 51.513 52.037 -0.074 0.000 0.726 198 A CB 1.155 20.116 19.000 -0.065 0.000 1.229 198 A HN 0.889 nan 8.150 nan 0.000 0.431 199 H N 4.656 123.649 119.070 -0.130 0.000 2.786 199 H HA 0.426 5.010 4.556 0.047 0.000 0.284 199 H C -2.075 173.211 175.328 -0.069 0.000 1.104 199 H CA -2.196 53.779 56.048 -0.123 0.000 1.339 199 H CB 1.612 31.307 29.762 -0.112 0.000 1.427 199 H HN 0.361 nan 8.280 nan 0.000 0.497 200 P HA -0.155 nan 4.420 nan 0.000 0.216 200 P C 1.266 178.430 177.300 -0.226 0.000 1.153 200 P CA 1.528 64.553 63.100 -0.125 0.000 0.848 200 P CB 0.255 31.909 31.700 -0.077 0.000 0.787 201 A N 0.981 123.564 122.820 -0.395 0.000 1.948 201 A HA -0.197 4.151 4.320 0.047 0.000 0.220 201 A C 2.332 179.710 177.584 -0.344 0.000 1.177 201 A CA 2.811 54.618 52.037 -0.382 0.000 0.636 201 A CB -1.432 17.317 19.000 -0.418 0.000 0.815 201 A HN 0.461 nan 8.150 nan 0.000 0.449 202 S N -2.962 112.446 115.700 -0.487 0.000 2.523 202 S HA 0.301 4.799 4.470 0.047 0.000 0.217 202 S C 0.698 175.243 174.600 -0.092 0.000 0.996 202 S CA 0.979 59.074 58.200 -0.175 0.000 0.921 202 S CB -0.047 63.147 63.200 -0.010 0.000 0.829 202 S HN 1.394 nan 8.310 nan 0.000 0.495 203 S N 1.388 117.019 115.700 -0.116 0.000 3.797 203 S HA -0.137 4.361 4.470 0.047 0.000 0.374 203 S C 0.021 174.606 174.600 -0.025 0.000 0.970 203 S CA 0.737 58.901 58.200 -0.059 0.000 1.177 203 S CB -2.146 61.027 63.200 -0.045 0.000 0.891 203 S HN 1.360 nan 8.310 nan 0.000 0.491 204 T N -0.486 114.065 114.554 -0.004 0.000 2.861 204 T HA 0.654 5.032 4.350 0.047 0.000 0.287 204 T C -0.905 173.793 174.700 -0.003 0.000 1.003 204 T CA -0.845 61.260 62.100 0.008 0.000 0.977 204 T CB 1.905 70.793 68.868 0.033 0.000 0.996 204 T HN 0.467 nan 8.240 nan 0.000 0.448 205 K N 2.737 123.126 120.400 -0.019 0.000 2.358 205 K HA 0.623 4.971 4.320 0.047 0.000 0.260 205 K C -1.662 174.912 176.600 -0.043 0.000 0.956 205 K CA -0.815 55.451 56.287 -0.036 0.000 0.834 205 K CB 1.465 33.945 32.500 -0.033 0.000 1.102 205 K HN 0.570 nan 8.250 nan 0.000 0.431 206 V N 4.181 124.057 119.914 -0.065 0.000 2.407 206 V HA 0.272 4.421 4.120 0.047 0.000 0.291 206 V C -0.992 175.051 176.094 -0.084 0.000 1.018 206 V CA -0.947 61.310 62.300 -0.071 0.000 0.842 206 V CB 1.654 33.425 31.823 -0.087 0.000 0.996 206 V HN 0.789 nan 8.190 nan 0.000 0.426 207 D N 3.974 124.336 120.400 -0.063 0.000 2.256 207 D HA 0.532 5.200 4.640 0.047 0.000 0.240 207 D C -0.363 175.910 176.300 -0.046 0.000 1.062 207 D CA -0.518 53.445 54.000 -0.062 0.000 0.832 207 D CB 2.417 43.193 40.800 -0.041 0.000 1.135 207 D HN 0.341 nan 8.370 nan 0.000 0.484 208 K N 1.618 121.987 120.400 -0.051 0.000 2.502 208 K HA 0.209 4.557 4.320 0.047 0.000 0.254 208 K C -0.633 175.972 176.600 0.009 0.000 0.947 208 K CA -0.733 55.542 56.287 -0.019 0.000 0.834 208 K CB 1.420 33.904 32.500 -0.027 0.000 1.112 208 K HN 0.125 nan 8.250 nan 0.000 0.427 209 K N 4.793 125.210 120.400 0.028 0.000 2.326 209 K HA 0.244 4.592 4.320 0.047 0.000 0.275 209 K C -0.486 176.156 176.600 0.070 0.000 1.018 209 K CA -0.303 56.013 56.287 0.050 0.000 0.962 209 K CB 0.508 33.033 32.500 0.042 0.000 0.953 209 K HN 0.624 nan 8.250 nan 0.000 0.475 210 I N 5.220 125.847 120.570 0.095 0.000 2.304 210 I HA 0.170 4.368 4.170 0.047 0.000 0.291 210 I C -0.035 176.129 176.117 0.078 0.000 1.018 210 I CA -0.527 60.838 61.300 0.108 0.000 1.260 210 I CB 1.261 39.356 38.000 0.157 0.000 1.390 210 I HN 0.389 nan 8.210 nan 0.000 0.475 211 V N 0.000 119.953 119.914 0.065 0.000 2.409 211 V HA 0.000 4.148 4.120 0.047 0.000 0.244 211 V CA 0.000 62.329 62.300 0.049 0.000 1.235 211 V CB 0.000 31.848 31.823 0.041 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556