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 3dh1_1_C DATA FIRST_RESID 13 DATA SEQUENCE NLYFQSMEET EKWMEEAMHM AKEALENTEV PVGCLMVYNN EVVGKGRNEV DATA SEQUENCE NQTKNATRHA EMVAIDQVLD WCRQSGKSPS EVFEHTVLYV TVEPCIMCAA DATA SEQUENCE ALRLMKIPLV VYGCQNERFG GCGSVLNIAS ADLPNTGRPF QCIPGYRAEE DATA SEQUENCE AVEMLKTFYK 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.419 175.510 -0.152 0.000 1.280 13 N CA 0.000 52.995 53.050 -0.091 0.000 0.885 13 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 14 L N 2.124 123.194 121.223 -0.256 0.000 2.375 14 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 14 L C 0.318 176.921 176.870 -0.446 0.000 1.107 14 L CA -0.852 53.758 54.840 -0.385 0.000 0.806 14 L CB 0.632 42.376 42.059 -0.524 0.000 1.146 14 L HN 0.433 nan 8.230 nan 0.000 0.447 15 Y N 1.514 121.530 120.300 -0.474 0.000 2.310 15 Y HA 0.401 4.950 4.550 -0.000 0.000 0.326 15 Y C -0.801 174.849 175.900 -0.417 0.000 1.151 15 Y CA -0.238 57.661 58.100 -0.336 0.000 1.195 15 Y CB 0.964 39.314 38.460 -0.182 0.000 1.210 15 Y HN 0.253 nan 8.280 nan 0.000 0.483 16 F N 4.362 124.212 119.950 -0.167 0.000 2.458 16 F HA 0.290 4.817 4.527 -0.000 0.000 0.336 16 F C -0.212 175.605 175.800 0.027 0.000 1.114 16 F CA -1.099 56.890 58.000 -0.018 0.000 0.987 16 F CB 1.307 40.266 39.000 -0.068 0.000 1.130 16 F HN 0.368 nan 8.300 nan 0.000 0.458 17 Q N 2.196 122.246 119.800 0.416 0.000 2.330 17 Q HA 0.109 4.449 4.340 -0.000 0.000 0.279 17 Q C 0.298 176.422 176.000 0.208 0.000 1.024 17 Q CA -0.136 55.888 55.803 0.369 0.000 0.900 17 Q CB 1.115 30.125 28.738 0.453 0.000 1.221 17 Q HN 0.793 nan 8.270 nan 0.000 0.396 18 S N 1.667 117.445 115.700 0.129 0.000 2.634 18 S HA 0.202 4.672 4.470 -0.000 0.000 0.261 18 S C 1.224 175.839 174.600 0.024 0.000 1.271 18 S CA -0.695 57.532 58.200 0.045 0.000 0.985 18 S CB 0.654 63.861 63.200 0.013 0.000 0.968 18 S HN 0.565 nan 8.310 nan 0.000 0.568 19 M N 0.867 120.463 119.600 -0.006 0.000 2.117 19 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 19 M C 2.096 178.354 176.300 -0.070 0.000 1.065 19 M CA 1.688 56.972 55.300 -0.027 0.000 1.114 19 M CB -1.695 30.892 32.600 -0.023 0.000 1.361 19 M HN 0.832 nan 8.290 nan 0.000 0.408 20 E N -0.512 119.644 120.200 -0.072 0.000 2.106 20 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 20 E C 1.860 178.345 176.600 -0.191 0.000 0.984 20 E CA 0.936 57.272 56.400 -0.107 0.000 0.806 20 E CB -0.071 29.579 29.700 -0.085 0.000 0.750 20 E HN 0.603 nan 8.360 nan 0.000 0.458 21 E N 0.171 120.254 120.200 -0.194 0.000 2.106 21 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 21 E C 2.059 178.340 176.600 -0.531 0.000 0.984 21 E CA 1.326 57.499 56.400 -0.379 0.000 0.806 21 E CB 0.018 29.590 29.700 -0.213 0.000 0.750 21 E HN 0.152 nan 8.360 nan 0.000 0.458 22 T N 1.129 115.557 114.554 -0.210 0.000 2.708 22 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 22 T C 1.612 176.153 174.700 -0.266 0.000 1.037 22 T CA 1.329 63.382 62.100 -0.079 0.000 1.146 22 T CB -0.263 68.656 68.868 0.085 0.000 0.865 22 T HN 0.227 nan 8.240 nan 0.000 0.435 23 E N 0.834 120.828 120.200 -0.342 0.000 2.070 23 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 23 E C 2.354 178.813 176.600 -0.234 0.000 1.004 23 E CA 1.021 57.202 56.400 -0.366 0.000 0.805 23 E CB -0.148 29.447 29.700 -0.175 0.000 0.744 23 E HN 0.308 nan 8.360 nan 0.000 0.451 24 K N 0.514 120.717 120.400 -0.328 0.000 2.063 24 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 24 K C 1.798 178.208 176.600 -0.317 0.000 1.048 24 K CA 1.444 57.506 56.287 -0.375 0.000 0.928 24 K CB -0.235 31.922 32.500 -0.572 0.000 0.713 24 K HN 0.280 nan 8.250 nan 0.000 0.442 25 W N 0.487 121.608 121.300 -0.298 0.000 2.381 25 W HA -0.147 4.513 4.660 -0.000 0.000 0.301 25 W C 2.366 178.738 176.519 -0.245 0.000 1.205 25 W CA -0.193 56.909 57.345 -0.406 0.000 1.285 25 W CB -0.097 28.776 29.460 -0.977 0.000 1.133 25 W HN 0.008 nan 8.180 nan 0.000 0.521 26 M N 0.410 120.037 119.600 0.045 0.000 2.117 26 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 26 M C 1.778 178.152 176.300 0.123 0.000 1.065 26 M CA 1.591 56.975 55.300 0.140 0.000 1.114 26 M CB -1.484 31.194 32.600 0.130 0.000 1.361 26 M HN 0.153 nan 8.290 nan 0.000 0.408 27 E N 0.178 120.409 120.200 0.051 0.000 2.049 27 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 27 E C 1.969 178.446 176.600 -0.205 0.000 1.007 27 E CA 1.762 58.109 56.400 -0.088 0.000 0.809 27 E CB -0.079 29.546 29.700 -0.126 0.000 0.749 27 E HN 0.511 nan 8.360 nan 0.000 0.450 28 E N -0.367 119.795 120.200 -0.063 0.000 2.153 28 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 28 E C 1.808 178.448 176.600 0.066 0.000 0.988 28 E CA 0.905 57.320 56.400 0.025 0.000 0.811 28 E CB -0.028 29.763 29.700 0.151 0.000 0.746 28 E HN 0.276 nan 8.360 nan 0.000 0.466 29 A N 0.296 123.162 122.820 0.077 0.000 2.014 29 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 29 A C 2.039 179.669 177.584 0.076 0.000 1.163 29 A CA 0.899 52.990 52.037 0.090 0.000 0.652 29 A CB -0.206 18.872 19.000 0.129 0.000 0.808 29 A HN 0.237 nan 8.150 nan 0.000 0.449 30 M N -1.091 118.537 119.600 0.046 0.000 2.288 30 M HA -0.039 4.441 4.480 -0.000 0.000 0.266 30 M C 1.861 178.228 176.300 0.111 0.000 1.072 30 M CA 1.188 56.514 55.300 0.044 0.000 1.132 30 M CB -1.153 31.446 32.600 -0.001 0.000 1.386 30 M HN 0.468 nan 8.290 nan 0.000 0.432 31 H N -0.110 118.990 119.070 0.050 0.000 2.357 31 H HA 0.040 4.595 4.556 -0.000 0.000 0.301 31 H C 2.078 177.422 175.328 0.027 0.000 1.082 31 H CA 1.328 57.398 56.048 0.036 0.000 1.342 31 H CB -0.366 29.419 29.762 0.039 0.000 1.389 31 H HN 0.325 nan 8.280 nan 0.000 0.511 32 M N -0.332 119.366 119.600 0.163 0.000 2.159 32 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 32 M C 2.573 178.904 176.300 0.051 0.000 1.063 32 M CA 1.391 56.743 55.300 0.087 0.000 1.110 32 M CB -0.198 32.443 32.600 0.068 0.000 1.374 32 M HN 0.271 nan 8.290 nan 0.000 0.411 33 A N 0.302 123.152 122.820 0.050 0.000 1.902 33 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 33 A C 2.088 179.679 177.584 0.013 0.000 1.181 33 A CA 1.817 53.862 52.037 0.013 0.000 0.623 33 A CB -0.547 18.462 19.000 0.014 0.000 0.818 33 A HN 0.385 nan 8.150 nan 0.000 0.443 34 K N -0.353 120.078 120.400 0.051 0.000 2.103 34 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 34 K C 2.015 178.629 176.600 0.023 0.000 1.048 34 K CA 1.750 58.063 56.287 0.043 0.000 0.930 34 K CB -0.132 32.409 32.500 0.068 0.000 0.716 34 K HN 0.660 nan 8.250 nan 0.000 0.444 35 E N -0.242 119.973 120.200 0.025 0.000 2.047 35 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 35 E C 2.033 178.635 176.600 0.003 0.000 0.987 35 E CA 1.012 57.420 56.400 0.014 0.000 0.799 35 E CB -0.113 29.599 29.700 0.019 0.000 0.752 35 E HN 0.351 nan 8.360 nan 0.000 0.449 36 A N 1.365 124.178 122.820 -0.012 0.000 1.908 36 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 36 A C 2.184 179.743 177.584 -0.043 0.000 1.181 36 A CA 1.243 53.256 52.037 -0.040 0.000 0.627 36 A CB -0.693 18.259 19.000 -0.081 0.000 0.818 36 A HN 0.230 nan 8.150 nan 0.000 0.445 37 L N 0.046 121.247 121.223 -0.036 0.000 2.013 37 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 37 L C 2.026 178.924 176.870 0.046 0.000 1.073 37 L CA 2.590 57.434 54.840 0.006 0.000 0.753 37 L CB -0.553 41.515 42.059 0.014 0.000 0.890 37 L HN 0.538 nan 8.230 nan 0.000 0.432 38 E N -1.053 119.165 120.200 0.030 0.000 2.502 38 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 38 E C 0.509 177.128 176.600 0.033 0.000 1.062 38 E CA 0.150 56.570 56.400 0.032 0.000 0.867 38 E CB -0.016 29.697 29.700 0.020 0.000 0.888 38 E HN 0.479 nan 8.360 nan 0.000 0.510 39 N N 0.399 119.118 118.700 0.032 0.000 2.279 39 N HA 0.014 4.754 4.740 -0.000 0.000 0.226 39 N C -0.502 175.041 175.510 0.056 0.000 1.126 39 N CA 0.260 53.330 53.050 0.034 0.000 0.846 39 N CB 0.895 39.395 38.487 0.022 0.000 1.050 39 N HN -0.084 nan 8.380 nan 0.000 0.502 40 T N -0.067 114.539 114.554 0.087 0.000 4.210 40 T HA -0.177 4.173 4.350 -0.000 0.000 0.329 40 T C 0.112 174.927 174.700 0.192 0.000 0.793 40 T CA 1.049 63.240 62.100 0.152 0.000 1.935 40 T CB -1.022 67.910 68.868 0.108 0.000 1.918 40 T HN 0.326 nan 8.240 nan 0.000 0.875 41 E N 0.014 120.259 120.200 0.076 0.000 2.232 41 E HA 0.503 4.853 4.350 -0.000 0.000 0.265 41 E C 0.573 176.929 176.600 -0.407 0.000 1.001 41 E CA -0.819 55.550 56.400 -0.052 0.000 0.870 41 E CB 1.515 31.176 29.700 -0.064 0.000 1.175 41 E HN 0.144 nan 8.360 nan 0.000 0.407 42 V N 3.825 123.340 119.914 -0.665 0.000 2.599 42 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 42 V C -1.904 173.824 176.094 -0.609 0.000 1.034 42 V CA -0.709 60.916 62.300 -1.125 0.000 1.115 42 V CB 0.212 31.610 31.823 -0.708 0.000 0.934 42 V HN 0.463 nan 8.190 nan 0.000 0.485 43 P HA 0.241 nan 4.420 nan 0.000 0.260 43 P C -0.835 176.351 177.300 -0.189 0.000 1.651 43 P CA 0.056 62.997 63.100 -0.264 0.000 1.139 43 P CB 0.453 32.040 31.700 -0.188 0.000 1.756 44 V N 3.252 123.071 119.914 -0.158 0.000 2.482 44 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 44 V C 0.547 176.612 176.094 -0.049 0.000 1.026 44 V CA -0.496 61.744 62.300 -0.100 0.000 0.856 44 V CB 2.122 33.863 31.823 -0.136 0.000 1.001 44 V HN 0.525 nan 8.190 nan 0.000 0.424 45 G N 2.519 111.316 108.800 -0.006 0.000 2.448 45 G HA2 0.739 4.699 3.960 -0.000 0.000 0.324 45 G HA3 0.739 4.699 3.960 -0.000 0.000 0.324 45 G C -0.705 174.222 174.900 0.044 0.000 1.203 45 G CA -0.427 44.685 45.100 0.021 0.000 0.954 45 G HN 1.224 nan 8.290 nan 0.000 0.480 46 C N 0.994 120.319 119.300 0.042 0.000 3.239 46 C HA 0.869 5.329 4.460 -0.000 0.000 0.329 46 C C -1.078 173.930 174.990 0.031 0.000 1.252 46 C CA -1.076 57.976 59.018 0.057 0.000 1.323 46 C CB 0.323 28.091 27.740 0.046 0.000 1.663 46 C HN 0.724 nan 8.230 nan 0.000 0.487 47 L N 2.082 123.330 121.223 0.042 0.000 2.333 47 L HA 0.801 5.141 4.340 -0.000 0.000 0.263 47 L C -0.217 176.637 176.870 -0.026 0.000 1.014 47 L CA -0.752 54.058 54.840 -0.051 0.000 0.820 47 L CB 1.982 43.946 42.059 -0.159 0.000 1.352 47 L HN 0.726 nan 8.230 nan 0.000 0.421 48 M N 2.226 121.740 119.600 -0.143 0.000 2.151 48 M HA 0.491 4.971 4.480 -0.000 0.000 0.290 48 M C -1.501 174.646 176.300 -0.255 0.000 0.965 48 M CA -0.565 54.658 55.300 -0.130 0.000 0.930 48 M CB 2.291 34.816 32.600 -0.124 0.000 1.560 48 M HN 0.164 nan 8.290 nan 0.000 0.438 49 V N 3.412 123.217 119.914 -0.181 0.000 2.459 49 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 49 V C -1.444 174.602 176.094 -0.079 0.000 1.029 49 V CA -0.708 61.436 62.300 -0.260 0.000 0.874 49 V CB 1.837 33.426 31.823 -0.388 0.000 0.985 49 V HN 0.731 nan 8.190 nan 0.000 0.438 50 Y N 4.553 124.678 120.300 -0.291 0.000 2.354 50 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 50 Y C 0.372 176.154 175.900 -0.197 0.000 1.011 50 Y CA -0.859 57.095 58.100 -0.244 0.000 1.099 50 Y CB 1.195 39.426 38.460 -0.381 0.000 1.179 50 Y HN 0.759 nan 8.280 nan 0.000 0.442 51 N N 4.489 122.802 118.700 -0.645 0.000 2.705 51 N HA -0.299 4.441 4.740 -0.000 0.000 0.255 51 N C -0.180 175.156 175.510 -0.289 0.000 1.008 51 N CA 1.600 54.340 53.050 -0.517 0.000 0.742 51 N CB -1.144 36.890 38.487 -0.755 0.000 0.906 51 N HN 0.865 nan 8.380 nan 0.000 0.541 52 N N -1.012 117.568 118.700 -0.200 0.000 2.725 52 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 52 N C -0.887 174.548 175.510 -0.124 0.000 1.103 52 N CA 1.733 54.651 53.050 -0.220 0.000 0.707 52 N CB -0.656 37.434 38.487 -0.663 0.000 1.043 52 N HN 0.865 nan 8.380 nan 0.000 0.553 53 E N -0.946 119.169 120.200 -0.141 0.000 2.272 53 E HA 0.443 4.793 4.350 -0.000 0.000 0.269 53 E C -0.830 175.590 176.600 -0.301 0.000 0.877 53 E CA -0.872 55.439 56.400 -0.148 0.000 0.755 53 E CB 1.390 31.034 29.700 -0.093 0.000 1.192 53 E HN 0.016 nan 8.360 nan 0.000 0.422 54 V N 5.319 125.040 119.914 -0.322 0.000 2.397 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.262 54 V C 0.741 176.600 176.094 -0.393 0.000 1.047 54 V CA 0.168 62.203 62.300 -0.441 0.000 1.003 54 V CB 0.886 32.477 31.823 -0.388 0.000 1.037 54 V HN 0.693 nan 8.190 nan 0.000 0.480 55 V N 4.574 124.183 119.914 -0.507 0.000 3.578 55 V HA 0.583 4.703 4.120 -0.000 0.000 0.290 55 V C 0.845 176.689 176.094 -0.417 0.000 1.376 55 V CA 1.068 62.929 62.300 -0.731 0.000 1.083 55 V CB 0.287 31.465 31.823 -1.074 0.000 0.911 55 V HN 0.896 nan 8.190 nan 0.000 0.433 56 G N 0.108 108.745 108.800 -0.271 0.000 2.752 56 G HA2 0.497 4.457 3.960 -0.000 0.000 0.298 56 G HA3 0.497 4.457 3.960 -0.000 0.000 0.298 56 G C -1.548 173.287 174.900 -0.108 0.000 1.434 56 G CA -0.635 44.381 45.100 -0.140 0.000 1.004 56 G HN 0.126 nan 8.290 nan 0.000 0.560 57 K N -0.353 120.014 120.400 -0.054 0.000 2.443 57 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 57 K C -0.444 176.153 176.600 -0.004 0.000 0.972 57 K CA -0.878 55.389 56.287 -0.033 0.000 0.833 57 K CB 2.966 35.453 32.500 -0.023 0.000 1.317 57 K HN 1.041 nan 8.250 nan 0.000 0.441 58 G N 1.408 110.212 108.800 0.006 0.000 2.633 58 G HA2 0.345 4.305 3.960 -0.000 0.000 0.299 58 G HA3 0.345 4.305 3.960 -0.000 0.000 0.299 58 G C -1.663 173.246 174.900 0.014 0.000 1.501 58 G CA -0.774 44.335 45.100 0.015 0.000 0.887 58 G HN 0.400 nan 8.290 nan 0.000 0.561 59 R N 0.200 120.707 120.500 0.011 0.000 2.758 59 R HA 0.446 4.786 4.340 -0.000 0.000 0.265 59 R C 0.023 176.322 176.300 -0.002 0.000 1.016 59 R CA -0.921 55.178 56.100 -0.003 0.000 1.040 59 R CB 0.894 31.191 30.300 -0.006 0.000 1.152 59 R HN 0.510 nan 8.270 nan 0.000 0.503 60 N N 1.387 120.068 118.700 -0.032 0.000 2.357 60 N HA -0.072 4.668 4.740 -0.000 0.000 0.257 60 N C -0.366 175.142 175.510 -0.003 0.000 1.250 60 N CA 0.845 53.879 53.050 -0.027 0.000 0.862 60 N CB 0.395 38.812 38.487 -0.118 0.000 1.066 60 N HN 0.502 nan 8.380 nan 0.000 0.468 61 E N 1.120 121.340 120.200 0.034 0.000 2.812 61 E HA 0.079 4.429 4.350 -0.000 0.000 0.211 61 E C 0.687 177.317 176.600 0.050 0.000 0.986 61 E CA -0.055 56.366 56.400 0.035 0.000 1.119 61 E CB 0.499 30.220 29.700 0.034 0.000 1.046 61 E HN 0.269 nan 8.360 nan 0.000 0.474 62 V N 1.288 121.242 119.914 0.067 0.000 2.392 62 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 62 V C 1.674 177.808 176.094 0.067 0.000 1.059 62 V CA 1.932 64.281 62.300 0.083 0.000 1.051 62 V CB -0.319 31.575 31.823 0.118 0.000 0.658 62 V HN 0.333 nan 8.190 nan 0.000 0.455 63 N N -0.046 118.692 118.700 0.064 0.000 2.135 63 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 63 N C 1.901 177.439 175.510 0.046 0.000 1.027 63 N CA 1.199 54.286 53.050 0.061 0.000 0.849 63 N CB -0.401 38.129 38.487 0.071 0.000 1.002 63 N HN 0.541 nan 8.380 nan 0.000 0.425 64 Q N -0.479 119.345 119.800 0.040 0.000 2.061 64 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 64 Q C 1.728 177.746 176.000 0.030 0.000 0.984 64 Q CA 1.747 57.569 55.803 0.032 0.000 0.846 64 Q CB -0.269 28.486 28.738 0.028 0.000 0.902 64 Q HN 0.290 nan 8.270 nan 0.000 0.421 65 T N -0.776 113.798 114.554 0.033 0.000 3.057 65 T HA 0.032 4.382 4.350 -0.000 0.000 0.254 65 T C -0.030 174.689 174.700 0.030 0.000 1.094 65 T CA 0.078 62.196 62.100 0.030 0.000 1.088 65 T CB 0.059 68.947 68.868 0.032 0.000 0.934 65 T HN 0.212 nan 8.240 nan 0.000 0.497 66 K N 1.745 122.167 120.400 0.036 0.000 3.077 66 K HA -0.172 4.148 4.320 -0.000 0.000 0.264 66 K C -0.571 176.048 176.600 0.033 0.000 1.008 66 K CA 0.439 56.748 56.287 0.036 0.000 0.740 66 K CB -1.374 31.144 32.500 0.029 0.000 1.273 66 K HN 0.322 nan 8.250 nan 0.000 0.477 67 N N -0.184 118.539 118.700 0.038 0.000 2.504 67 N HA 0.408 5.148 4.740 -0.000 0.000 0.280 67 N C 0.271 175.807 175.510 0.043 0.000 1.052 67 N CA 0.118 53.187 53.050 0.031 0.000 0.887 67 N CB 1.630 40.131 38.487 0.024 0.000 1.323 67 N HN 0.085 nan 8.380 nan 0.000 0.509 68 A N 2.155 124.998 122.820 0.039 0.000 2.172 68 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 68 A C 1.559 179.154 177.584 0.018 0.000 1.154 68 A CA 1.706 53.779 52.037 0.060 0.000 0.701 68 A CB -0.578 18.453 19.000 0.051 0.000 0.789 68 A HN 0.759 nan 8.150 nan 0.000 0.465 69 T N -3.387 111.146 114.554 -0.035 0.000 3.100 69 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 69 T C 1.001 175.634 174.700 -0.111 0.000 1.118 69 T CA -0.064 61.953 62.100 -0.139 0.000 1.058 69 T CB -0.199 68.614 68.868 -0.092 0.000 0.953 69 T HN 0.360 nan 8.240 nan 0.000 0.515 70 R N 2.161 122.674 120.500 0.022 0.000 3.701 70 R HA 0.229 4.569 4.340 -0.000 0.000 0.210 70 R C -0.337 176.072 176.300 0.182 0.000 1.598 70 R CA -0.176 55.965 56.100 0.069 0.000 1.427 70 R CB -0.229 30.102 30.300 0.053 0.000 1.339 70 R HN 0.653 nan 8.270 nan 0.000 0.720 71 H N -0.302 118.775 119.070 0.011 0.000 2.615 71 H HA 0.076 4.632 4.556 -0.000 0.000 0.363 71 H C 1.376 176.701 175.328 -0.004 0.000 1.148 71 H CA -0.239 55.811 56.048 0.003 0.000 1.401 71 H CB 1.489 31.257 29.762 0.010 0.000 1.461 71 H HN 0.478 nan 8.280 nan 0.000 0.588 72 A N 3.158 126.028 122.820 0.084 0.000 1.929 72 A HA -0.344 3.976 4.320 -0.000 0.000 0.221 72 A C 2.058 179.671 177.584 0.048 0.000 1.211 72 A CA 2.406 54.466 52.037 0.038 0.000 0.657 72 A CB -0.553 18.449 19.000 0.003 0.000 0.827 72 A HN 0.838 nan 8.150 nan 0.000 0.462 73 E N -0.695 119.541 120.200 0.061 0.000 2.077 73 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 73 E C 2.108 178.727 176.600 0.032 0.000 0.989 73 E CA 1.568 57.990 56.400 0.037 0.000 0.800 73 E CB -0.269 29.448 29.700 0.029 0.000 0.746 73 E HN 0.601 nan 8.360 nan 0.000 0.452 74 M N 0.019 119.646 119.600 0.044 0.000 2.349 74 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 74 M C 2.170 178.487 176.300 0.029 0.000 1.076 74 M CA 0.777 56.087 55.300 0.018 0.000 1.126 74 M CB -0.309 32.289 32.600 -0.003 0.000 1.392 74 M HN 0.041 nan 8.290 nan 0.000 0.440 75 V N 0.905 120.843 119.914 0.039 0.000 2.343 75 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 75 V C 2.784 178.900 176.094 0.036 0.000 1.051 75 V CA 1.890 64.211 62.300 0.036 0.000 1.036 75 V CB -1.350 30.493 31.823 0.035 0.000 0.654 75 V HN 0.459 nan 8.190 nan 0.000 0.451 76 A N 0.275 123.115 122.820 0.033 0.000 1.851 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 76 A C 2.181 179.805 177.584 0.067 0.000 1.195 76 A CA 2.190 54.245 52.037 0.030 0.000 0.622 76 A CB -0.666 18.346 19.000 0.019 0.000 0.831 76 A HN 0.485 nan 8.150 nan 0.000 0.444 77 I N -0.078 120.550 120.570 0.097 0.000 2.194 77 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 77 I C 1.961 178.192 176.117 0.190 0.000 1.093 77 I CA 1.748 63.163 61.300 0.191 0.000 1.355 77 I CB -0.577 37.458 38.000 0.057 0.000 1.046 77 I HN 0.279 nan 8.210 nan 0.000 0.413 78 D N 0.387 120.847 120.400 0.100 0.000 2.117 78 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 78 D C 2.264 178.618 176.300 0.090 0.000 0.987 78 D CA 1.141 55.192 54.000 0.085 0.000 0.829 78 D CB -0.246 40.585 40.800 0.051 0.000 0.961 78 D HN 0.390 nan 8.370 nan 0.000 0.460 79 Q N -0.017 119.826 119.800 0.072 0.000 2.124 79 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 79 Q C 2.286 178.332 176.000 0.077 0.000 0.977 79 Q CA 0.862 56.703 55.803 0.064 0.000 0.850 79 Q CB 0.123 28.881 28.738 0.032 0.000 0.901 79 Q HN 0.181 nan 8.270 nan 0.000 0.429 80 V N 0.938 120.880 119.914 0.047 0.000 2.307 80 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 80 V C 2.209 178.334 176.094 0.052 0.000 1.045 80 V CA 1.448 63.717 62.300 -0.052 0.000 1.024 80 V CB -0.530 31.124 31.823 -0.281 0.000 0.651 80 V HN 0.332 nan 8.190 nan 0.000 0.449 81 L N 0.047 121.384 121.223 0.189 0.000 2.129 81 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 81 L C 2.198 179.143 176.870 0.124 0.000 1.087 81 L CA 2.065 57.023 54.840 0.196 0.000 0.757 81 L CB -0.585 41.593 42.059 0.198 0.000 0.896 81 L HN 0.397 nan 8.230 nan 0.000 0.434 82 D N -1.356 119.115 120.400 0.117 0.000 2.123 82 D HA -0.219 4.420 4.640 -0.000 0.000 0.200 82 D C 1.897 178.253 176.300 0.092 0.000 0.976 82 D CA 0.717 54.768 54.000 0.085 0.000 0.831 82 D CB -0.065 40.781 40.800 0.077 0.000 0.974 82 D HN 0.282 nan 8.370 nan 0.000 0.469 83 W N 0.591 121.854 121.300 -0.062 0.000 2.335 83 W HA -0.279 4.381 4.660 -0.000 0.000 0.311 83 W C 2.250 178.712 176.519 -0.095 0.000 1.213 83 W CA 1.244 58.539 57.345 -0.083 0.000 1.274 83 W CB -0.483 28.906 29.460 -0.119 0.000 1.148 83 W HN 0.080 nan 8.180 nan 0.000 0.498 84 C N 0.230 119.643 119.300 0.188 0.000 2.398 84 C HA -0.234 4.226 4.460 -0.000 0.000 0.276 84 C C 2.656 177.593 174.990 -0.088 0.000 1.222 84 C CA 1.521 60.559 59.018 0.033 0.000 1.746 84 C CB -1.495 26.283 27.740 0.064 0.000 2.039 84 C HN 0.360 nan 8.230 nan 0.000 0.470 85 R N 0.289 120.757 120.500 -0.053 0.000 2.096 85 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 85 R C 2.221 178.444 176.300 -0.129 0.000 1.139 85 R CA 1.798 57.858 56.100 -0.067 0.000 0.952 85 R CB -0.331 29.945 30.300 -0.039 0.000 0.854 85 R HN 0.693 nan 8.270 nan 0.000 0.436 86 Q N -0.523 119.156 119.800 -0.201 0.000 2.302 86 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 86 Q C 1.949 177.733 176.000 -0.359 0.000 0.936 86 Q CA 1.246 56.901 55.803 -0.248 0.000 0.886 86 Q CB 0.435 29.024 28.738 -0.248 0.000 0.986 86 Q HN 0.319 nan 8.270 nan 0.000 0.487 87 S N -1.014 114.346 115.700 -0.566 0.000 2.558 87 S HA 0.172 4.642 4.470 -0.000 0.000 0.217 87 S C 1.561 175.964 174.600 -0.328 0.000 0.975 87 S CA 0.473 58.301 58.200 -0.620 0.000 0.912 87 S CB 0.366 62.819 63.200 -1.246 0.000 0.776 87 S HN 0.496 nan 8.310 nan 0.000 0.526 88 G N 1.083 109.744 108.800 -0.231 0.000 2.179 88 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 88 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 88 G C 0.114 174.965 174.900 -0.082 0.000 0.977 88 G CA 0.351 45.376 45.100 -0.126 0.000 0.641 88 G HN 0.513 nan 8.290 nan 0.000 0.533 89 K N 1.152 121.497 120.400 -0.092 0.000 2.168 89 K HA 0.527 4.847 4.320 -0.000 0.000 0.258 89 K C 0.933 177.530 176.600 -0.005 0.000 1.010 89 K CA 0.382 56.657 56.287 -0.019 0.000 0.929 89 K CB 1.254 33.773 32.500 0.032 0.000 0.998 89 K HN 0.618 nan 8.250 nan 0.000 0.479 90 S N 0.440 116.150 115.700 0.017 0.000 2.616 90 S HA 0.294 4.764 4.470 -0.000 0.000 0.277 90 S C -1.944 172.686 174.600 0.050 0.000 1.234 90 S CA -1.228 56.993 58.200 0.034 0.000 1.028 90 S CB 1.503 64.728 63.200 0.043 0.000 0.988 90 S HN 0.204 nan 8.310 nan 0.000 0.522 91 P HA -0.120 nan 4.420 nan 0.000 0.216 91 P C 1.884 179.353 177.300 0.283 0.000 1.153 91 P CA 1.728 64.959 63.100 0.218 0.000 0.848 91 P CB -0.181 31.694 31.700 0.291 0.000 0.787 92 S N -0.013 115.795 115.700 0.180 0.000 2.356 92 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 92 S C 2.129 176.816 174.600 0.144 0.000 1.032 92 S CA 1.429 59.720 58.200 0.151 0.000 1.005 92 S CB -1.443 61.812 63.200 0.092 0.000 0.867 92 S HN 0.190 nan 8.310 nan 0.000 0.449 93 E N 0.662 120.935 120.200 0.122 0.000 2.147 93 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 93 E C 1.761 178.456 176.600 0.158 0.000 1.005 93 E CA 1.801 58.294 56.400 0.154 0.000 0.810 93 E CB -0.148 29.613 29.700 0.102 0.000 0.736 93 E HN 0.531 nan 8.360 nan 0.000 0.460 94 V N -0.362 119.519 119.914 -0.055 0.000 2.374 94 V HA -0.108 4.012 4.120 -0.000 0.000 0.241 94 V C 1.924 177.876 176.094 -0.237 0.000 1.034 94 V CA 1.365 63.402 62.300 -0.438 0.000 1.037 94 V CB -0.649 30.737 31.823 -0.729 0.000 0.682 94 V HN 0.255 nan 8.190 nan 0.000 0.463 95 F N 0.931 120.825 119.950 -0.093 0.000 2.161 95 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 95 F C 2.485 178.260 175.800 -0.042 0.000 1.089 95 F CA 1.846 59.804 58.000 -0.069 0.000 1.282 95 F CB -0.347 38.612 39.000 -0.069 0.000 1.010 95 F HN 0.183 nan 8.300 nan 0.000 0.485 96 E N -1.106 119.174 120.200 0.135 0.000 2.267 96 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 96 E C 0.306 176.750 176.600 -0.261 0.000 0.998 96 E CA 1.184 57.539 56.400 -0.074 0.000 0.830 96 E CB -0.232 29.380 29.700 -0.147 0.000 0.751 96 E HN 0.582 nan 8.360 nan 0.000 0.491 97 H N -1.253 117.921 119.070 0.173 0.000 2.505 97 H HA 0.241 4.797 4.556 -0.000 0.000 0.260 97 H C -0.942 174.514 175.328 0.213 0.000 1.168 97 H CA -0.186 55.980 56.048 0.196 0.000 0.945 97 H CB 0.806 30.694 29.762 0.211 0.000 1.800 97 H HN -0.155 nan 8.280 nan 0.000 0.586 98 T N 0.996 115.673 114.554 0.204 0.000 2.807 98 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 98 T C -0.016 174.711 174.700 0.045 0.000 0.993 98 T CA -0.638 61.532 62.100 0.117 0.000 0.970 98 T CB 2.094 70.962 68.868 -0.001 0.000 0.950 98 T HN -0.023 nan 8.240 nan 0.000 0.441 99 V N 3.926 123.854 119.914 0.024 0.000 2.532 99 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 99 V C -0.305 175.653 176.094 -0.226 0.000 1.041 99 V CA -0.814 61.418 62.300 -0.113 0.000 0.926 99 V CB 1.578 33.342 31.823 -0.098 0.000 0.992 99 V HN 0.675 nan 8.190 nan 0.000 0.457 100 L N 5.460 126.475 121.223 -0.347 0.000 2.329 100 L HA 0.599 4.939 4.340 -0.000 0.000 0.279 100 L C -1.361 175.253 176.870 -0.426 0.000 1.014 100 L CA -0.066 54.621 54.840 -0.254 0.000 0.814 100 L CB 1.358 43.323 42.059 -0.156 0.000 1.257 100 L HN 0.550 nan 8.230 nan 0.000 0.424 101 Y N 4.908 125.205 120.300 -0.005 0.000 2.345 101 Y HA 0.622 5.172 4.550 -0.000 0.000 0.331 101 Y C -0.192 175.745 175.900 0.062 0.000 0.959 101 Y CA -0.904 57.226 58.100 0.050 0.000 1.204 101 Y CB 1.688 40.185 38.460 0.062 0.000 1.135 101 Y HN 0.468 nan 8.280 nan 0.000 0.477 102 V N -0.878 119.153 119.914 0.195 0.000 2.823 102 V HA 0.495 4.614 4.120 -0.000 0.000 0.312 102 V C 0.386 176.589 176.094 0.182 0.000 1.072 102 V CA -0.741 61.649 62.300 0.150 0.000 0.937 102 V CB 1.685 33.559 31.823 0.084 0.000 1.013 102 V HN 0.703 nan 8.190 nan 0.000 0.430 103 T N 2.058 116.686 114.554 0.124 0.000 2.821 103 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 103 T C 0.616 175.381 174.700 0.109 0.000 1.046 103 T CA 1.530 63.701 62.100 0.118 0.000 1.139 103 T CB -0.033 68.872 68.868 0.063 0.000 0.871 103 T HN 0.588 nan 8.240 nan 0.000 0.454 104 V N 1.269 121.208 119.914 0.043 0.000 2.680 104 V HA 0.302 4.422 4.120 -0.000 0.000 0.309 104 V C -0.024 175.962 176.094 -0.180 0.000 1.052 104 V CA -1.564 60.723 62.300 -0.021 0.000 0.908 104 V CB 2.067 33.864 31.823 -0.045 0.000 1.001 104 V HN 0.268 nan 8.190 nan 0.000 0.431 105 E N 4.564 124.497 120.200 -0.446 0.000 2.765 105 E HA -0.051 4.299 4.350 -0.000 0.000 0.256 105 E C -2.291 174.095 176.600 -0.357 0.000 0.935 105 E CA -0.887 55.006 56.400 -0.845 0.000 0.954 105 E CB 0.638 29.906 29.700 -0.719 0.000 0.908 105 E HN 0.362 nan 8.360 nan 0.000 0.500 106 P HA -0.077 nan 4.420 nan 0.000 0.266 106 P C -0.180 177.057 177.300 -0.105 0.000 1.195 106 P CA -0.281 62.754 63.100 -0.109 0.000 0.768 106 P CB 0.244 31.918 31.700 -0.043 0.000 0.838 107 C N 2.338 121.606 119.300 -0.054 0.000 2.640 107 C HA 0.270 4.730 4.460 -0.000 0.000 0.330 107 C C 2.100 176.886 174.990 -0.339 0.000 1.416 107 C CA -0.353 58.558 59.018 -0.178 0.000 2.396 107 C CB -1.072 26.683 27.740 0.025 0.000 2.330 107 C HN 0.579 nan 8.230 nan 0.000 0.704 108 I N 0.613 120.719 120.570 -0.772 0.000 2.264 108 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 108 I C 2.713 178.646 176.117 -0.306 0.000 1.111 108 I CA 2.067 63.026 61.300 -0.569 0.000 1.382 108 I CB -0.365 37.163 38.000 -0.786 0.000 1.060 108 I HN 0.782 nan 8.210 nan 0.000 0.418 109 M N -0.181 119.259 119.600 -0.267 0.000 2.123 109 M HA -0.217 4.263 4.480 -0.000 0.000 0.263 109 M C 2.553 178.811 176.300 -0.070 0.000 1.069 109 M CA 1.893 57.137 55.300 -0.093 0.000 1.133 109 M CB -0.156 32.430 32.600 -0.024 0.000 1.356 109 M HN 0.329 nan 8.290 nan 0.000 0.415 110 C N 0.810 120.080 119.300 -0.051 0.000 2.436 110 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 110 C C 3.003 177.983 174.990 -0.017 0.000 1.241 110 C CA 1.073 60.076 59.018 -0.024 0.000 1.721 110 C CB -1.492 26.266 27.740 0.031 0.000 2.043 110 C HN 0.752 nan 8.230 nan 0.000 0.472 111 A N 0.602 123.427 122.820 0.009 0.000 1.958 111 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 111 A C 2.297 179.955 177.584 0.124 0.000 1.178 111 A CA 2.570 54.683 52.037 0.127 0.000 0.642 111 A CB -0.891 18.158 19.000 0.082 0.000 0.816 111 A HN 0.664 nan 8.150 nan 0.000 0.453 112 A N -0.736 122.096 122.820 0.020 0.000 1.968 112 A HA 0.308 4.627 4.320 -0.000 0.000 0.217 112 A C 2.466 180.049 177.584 -0.002 0.000 1.169 112 A CA 1.679 53.724 52.037 0.014 0.000 0.638 112 A CB -0.874 18.113 19.000 -0.021 0.000 0.812 112 A HN 1.057 nan 8.150 nan 0.000 0.446 113 A N 0.296 123.096 122.820 -0.033 0.000 1.858 113 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 113 A C 2.124 179.651 177.584 -0.095 0.000 1.190 113 A CA 1.561 53.554 52.037 -0.073 0.000 0.617 113 A CB -0.721 18.226 19.000 -0.087 0.000 0.827 113 A HN 0.471 nan 8.150 nan 0.000 0.443 114 L N -1.225 119.940 121.223 -0.097 0.000 2.079 114 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 114 L C 2.864 179.678 176.870 -0.093 0.000 1.081 114 L CA 1.487 56.211 54.840 -0.193 0.000 0.752 114 L CB -0.581 41.220 42.059 -0.430 0.000 0.896 114 L HN 0.381 nan 8.230 nan 0.000 0.433 115 R N 0.175 120.735 120.500 0.100 0.000 2.083 115 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 115 R C 2.322 178.636 176.300 0.023 0.000 1.137 115 R CA 1.326 57.510 56.100 0.141 0.000 0.951 115 R CB -0.403 29.977 30.300 0.134 0.000 0.851 115 R HN 0.324 nan 8.270 nan 0.000 0.434 116 L N 0.014 121.222 121.223 -0.024 0.000 2.141 116 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 116 L C 2.312 179.118 176.870 -0.108 0.000 1.094 116 L CA 0.804 55.609 54.840 -0.058 0.000 0.763 116 L CB -0.223 41.796 42.059 -0.067 0.000 0.908 116 L HN 0.197 nan 8.230 nan 0.000 0.437 117 M N -0.483 119.013 119.600 -0.173 0.000 2.492 117 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 117 M C 0.865 177.080 176.300 -0.141 0.000 1.090 117 M CA 0.847 55.975 55.300 -0.287 0.000 1.110 117 M CB -0.564 31.722 32.600 -0.523 0.000 1.407 117 M HN 0.137 nan 8.290 nan 0.000 0.470 118 K N 0.096 120.454 120.400 -0.070 0.000 3.192 118 K HA -0.174 4.146 4.320 -0.000 0.000 0.278 118 K C -0.508 176.087 176.600 -0.008 0.000 1.164 118 K CA 0.054 56.334 56.287 -0.011 0.000 0.816 118 K CB -2.408 30.090 32.500 -0.002 0.000 1.256 118 K HN 0.242 nan 8.250 nan 0.000 0.497 119 I N 2.306 122.845 120.570 -0.052 0.000 2.741 119 I HA -0.090 4.080 4.170 -0.000 0.000 0.288 119 I C -0.347 175.731 176.117 -0.064 0.000 1.192 119 I CA -1.003 60.257 61.300 -0.066 0.000 1.426 119 I CB 0.339 38.236 38.000 -0.171 0.000 1.367 119 I HN 0.069 nan 8.210 nan 0.000 0.563 120 P HA -0.009 nan 4.420 nan 0.000 0.221 120 P C -0.029 177.326 177.300 0.091 0.000 1.155 120 P CA 0.711 63.849 63.100 0.064 0.000 0.812 120 P CB 0.579 32.307 31.700 0.047 0.000 0.801 121 L N 0.189 121.420 121.223 0.014 0.000 2.409 121 L HA 0.446 4.785 4.340 -0.000 0.000 0.272 121 L C -1.230 175.589 176.870 -0.085 0.000 0.980 121 L CA -0.974 53.874 54.840 0.013 0.000 0.826 121 L CB 2.305 44.363 42.059 -0.002 0.000 1.268 121 L HN -0.365 nan 8.230 nan 0.000 0.407 122 V N 5.647 125.557 119.914 -0.006 0.000 2.409 122 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 122 V C -0.404 175.685 176.094 -0.008 0.000 1.020 122 V CA -0.733 61.542 62.300 -0.041 0.000 0.848 122 V CB 1.896 33.777 31.823 0.098 0.000 0.990 122 V HN 0.502 nan 8.190 nan 0.000 0.430 123 V N 6.617 126.454 119.914 -0.127 0.000 2.394 123 V HA 0.593 4.713 4.120 -0.000 0.000 0.282 123 V C -0.558 175.604 176.094 0.113 0.000 1.031 123 V CA -0.382 61.885 62.300 -0.054 0.000 0.881 123 V CB 1.214 32.993 31.823 -0.072 0.000 0.982 123 V HN 0.896 nan 8.190 nan 0.000 0.451 124 Y N 2.538 122.887 120.300 0.080 0.000 2.677 124 Y HA 0.906 5.456 4.550 0.000 0.000 0.334 124 Y C 0.533 176.516 175.900 0.139 0.000 1.154 124 Y CA -0.380 57.783 58.100 0.105 0.000 1.070 124 Y CB 1.513 40.018 38.460 0.076 0.000 1.294 124 Y HN 0.596 nan 8.280 nan 0.000 0.475 125 G N 0.159 109.248 108.800 0.482 0.000 2.964 125 G HA2 0.236 4.196 3.960 -0.000 0.000 0.191 125 G HA3 0.236 4.196 3.960 -0.000 0.000 0.191 125 G C -0.187 174.909 174.900 0.326 0.000 1.978 125 G CA -0.080 45.204 45.100 0.307 0.000 0.861 125 G HN 1.168 nan 8.290 nan 0.000 0.584 126 C N -0.456 118.983 119.300 0.233 0.000 2.500 126 C HA 0.648 5.108 4.460 -0.000 0.000 0.367 126 C C 0.368 175.485 174.990 0.212 0.000 1.283 126 C CA -1.206 57.925 59.018 0.187 0.000 2.456 126 C CB 0.667 28.473 27.740 0.110 0.000 2.457 126 C HN 0.542 nan 8.230 nan 0.000 0.632 127 Q N 1.732 121.636 119.800 0.173 0.000 2.417 127 Q HA 0.196 4.536 4.340 -0.000 0.000 0.241 127 Q C -0.329 175.707 176.000 0.061 0.000 1.008 127 Q CA 0.264 56.143 55.803 0.127 0.000 0.901 127 Q CB 0.428 29.239 28.738 0.122 0.000 1.259 127 Q HN 0.823 nan 8.270 nan 0.000 0.489 128 N N 1.469 120.180 118.700 0.017 0.000 2.936 128 N HA 0.046 4.786 4.740 -0.000 0.000 0.243 128 N C 0.144 175.695 175.510 0.068 0.000 1.149 128 N CA 0.023 53.096 53.050 0.038 0.000 0.914 128 N CB 0.449 38.928 38.487 -0.014 0.000 1.179 128 N HN 0.449 nan 8.380 nan 0.000 0.502 129 E N 0.934 121.185 120.200 0.085 0.000 2.204 129 E HA -0.097 4.252 4.350 -0.000 0.000 0.195 129 E C 1.222 177.872 176.600 0.083 0.000 0.990 129 E CA 0.886 57.331 56.400 0.075 0.000 0.821 129 E CB 0.403 30.143 29.700 0.067 0.000 0.750 129 E HN 0.502 nan 8.360 nan 0.000 0.477 130 R N -0.746 119.815 120.500 0.102 0.000 2.062 130 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 130 R C 1.025 177.469 176.300 0.239 0.000 1.128 130 R CA 0.888 57.052 56.100 0.106 0.000 0.960 130 R CB 0.163 30.502 30.300 0.065 0.000 0.855 130 R HN 0.086 nan 8.270 nan 0.000 0.432 131 F N -0.231 119.731 119.950 0.021 0.000 2.944 131 F HA 0.362 4.889 4.527 0.000 0.000 0.332 131 F C 0.042 175.854 175.800 0.020 0.000 1.215 131 F CA -0.909 57.107 58.000 0.026 0.000 1.079 131 F CB 0.402 39.430 39.000 0.047 0.000 1.272 131 F HN -0.124 nan 8.300 nan 0.000 0.509 132 G N 0.407 109.215 108.800 0.014 0.000 2.380 132 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 132 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 132 G C 0.969 175.783 174.900 -0.143 0.000 1.298 132 G CA 0.201 45.249 45.100 -0.086 0.000 0.878 132 G HN 0.462 nan 8.290 nan 0.000 0.542 133 G N -0.482 108.220 108.800 -0.163 0.000 3.605 133 G HA2 0.217 4.177 3.960 -0.000 0.000 0.277 133 G HA3 0.217 4.177 3.960 -0.000 0.000 0.277 133 G C 0.628 175.482 174.900 -0.077 0.000 1.093 133 G CA 0.048 45.066 45.100 -0.137 0.000 0.821 133 G HN 0.639 nan 8.290 nan 0.000 0.532 134 C N -0.199 119.071 119.300 -0.051 0.000 3.125 134 C HA 0.644 5.104 4.460 -0.000 0.000 0.284 134 C C 1.846 176.846 174.990 0.017 0.000 1.386 134 C CA 0.114 59.129 59.018 -0.005 0.000 1.763 134 C CB -0.296 27.507 27.740 0.105 0.000 2.377 134 C HN 0.620 nan 8.230 nan 0.000 0.620 135 G N 0.286 109.085 108.800 -0.002 0.000 3.110 135 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.205 135 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.205 135 G C 1.111 176.021 174.900 0.018 0.000 1.019 135 G CA 0.513 45.620 45.100 0.011 0.000 0.826 135 G HN 0.255 nan 8.290 nan 0.000 0.481 136 S N 0.148 115.861 115.700 0.022 0.000 2.335 136 S HA 0.022 4.492 4.470 -0.000 0.000 0.216 136 S C 2.317 176.933 174.600 0.027 0.000 1.032 136 S CA 1.918 60.137 58.200 0.031 0.000 1.000 136 S CB -0.250 62.971 63.200 0.035 0.000 0.928 136 S HN 0.409 nan 8.310 nan 0.000 0.434 137 V N 0.320 120.247 119.914 0.021 0.000 2.436 137 V HA 0.336 4.456 4.120 -0.000 0.000 0.240 137 V C 0.648 176.747 176.094 0.009 0.000 1.040 137 V CA 0.821 63.142 62.300 0.034 0.000 1.052 137 V CB -0.288 31.581 31.823 0.077 0.000 0.707 137 V HN 0.219 nan 8.190 nan 0.000 0.469 138 L N -0.334 120.875 121.223 -0.023 0.000 2.341 138 L HA 0.543 4.883 4.340 -0.000 0.000 0.254 138 L C -0.781 176.058 176.870 -0.052 0.000 1.040 138 L CA -0.504 54.315 54.840 -0.036 0.000 0.837 138 L CB 2.330 44.359 42.059 -0.050 0.000 1.425 138 L HN 0.031 nan 8.230 nan 0.000 0.414 139 N N 1.522 120.188 118.700 -0.057 0.000 2.851 139 N HA 0.235 4.975 4.740 -0.000 0.000 0.248 139 N C 0.514 175.959 175.510 -0.108 0.000 1.221 139 N CA -0.239 52.763 53.050 -0.080 0.000 0.847 139 N CB 0.666 39.112 38.487 -0.068 0.000 1.150 139 N HN 0.480 nan 8.380 nan 0.000 0.507 140 I N 1.010 121.510 120.570 -0.116 0.000 2.394 140 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 140 I C 2.231 178.216 176.117 -0.219 0.000 1.136 140 I CA 0.686 61.915 61.300 -0.118 0.000 1.425 140 I CB -1.303 36.653 38.000 -0.073 0.000 1.079 140 I HN 0.406 nan 8.210 nan 0.000 0.425 141 A N 1.055 123.645 122.820 -0.384 0.000 1.917 141 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 141 A C 2.292 179.503 177.584 -0.622 0.000 1.182 141 A CA 2.586 54.056 52.037 -0.946 0.000 0.633 141 A CB -0.699 17.729 19.000 -0.954 0.000 0.819 141 A HN 0.552 nan 8.150 nan 0.000 0.448 142 S N -1.566 113.934 115.700 -0.334 0.000 2.593 142 S HA 0.628 5.098 4.470 -0.000 0.000 0.236 142 S C 0.568 175.089 174.600 -0.131 0.000 0.991 142 S CA 0.312 58.388 58.200 -0.207 0.000 0.963 142 S CB -0.330 62.779 63.200 -0.151 0.000 0.865 142 S HN 0.901 nan 8.310 nan 0.000 0.488 143 A N 1.751 124.496 122.820 -0.125 0.000 2.440 143 A HA 0.377 4.697 4.320 -0.000 0.000 0.251 143 A C 0.092 177.640 177.584 -0.059 0.000 1.089 143 A CA -0.276 51.714 52.037 -0.079 0.000 0.779 143 A CB -0.120 18.838 19.000 -0.070 0.000 1.022 143 A HN 0.363 nan 8.150 nan 0.000 0.492 144 D N 2.206 122.580 120.400 -0.044 0.000 2.385 144 D HA 0.278 4.918 4.640 -0.000 0.000 0.260 144 D C -0.738 175.547 176.300 -0.025 0.000 1.326 144 D CA 0.639 54.620 54.000 -0.031 0.000 1.023 144 D CB -0.547 40.237 40.800 -0.025 0.000 1.083 144 D HN 0.353 nan 8.370 nan 0.000 0.517 145 L N 5.729 126.938 121.223 -0.023 0.000 2.401 145 L HA 0.312 4.652 4.340 -0.000 0.000 0.263 145 L C -1.451 175.412 176.870 -0.011 0.000 1.004 145 L CA -1.561 53.269 54.840 -0.017 0.000 0.881 145 L CB 2.008 44.056 42.059 -0.018 0.000 1.219 145 L HN 0.209 nan 8.230 nan 0.000 0.441 146 P HA -0.058 nan 4.420 nan 0.000 0.216 146 P C 0.432 177.730 177.300 -0.003 0.000 1.153 146 P CA 1.175 64.272 63.100 -0.006 0.000 0.848 146 P CB 0.266 31.962 31.700 -0.005 0.000 0.787 147 N N -0.888 117.809 118.700 -0.004 0.000 2.328 147 N HA 0.085 4.824 4.740 -0.000 0.000 0.247 147 N C -0.384 175.123 175.510 -0.004 0.000 1.165 147 N CA 0.357 53.406 53.050 -0.003 0.000 0.873 147 N CB 0.461 38.947 38.487 -0.003 0.000 1.125 147 N HN 0.200 nan 8.380 nan 0.000 0.513 148 T N -2.380 112.172 114.554 -0.004 0.000 3.103 148 T HA 0.590 4.940 4.350 -0.000 0.000 0.352 148 T C 0.503 175.203 174.700 0.000 0.000 1.048 148 T CA -0.308 61.789 62.100 -0.005 0.000 1.175 148 T CB 1.438 70.302 68.868 -0.007 0.000 1.029 148 T HN 0.271 nan 8.240 nan 0.000 0.498 149 G N 2.826 111.626 108.800 0.000 0.000 2.752 149 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.234 149 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.234 149 G C -0.679 174.233 174.900 0.020 0.000 1.367 149 G CA -0.751 44.354 45.100 0.010 0.000 0.879 149 G HN 0.949 nan 8.290 nan 0.000 0.563 150 R N 0.794 121.319 120.500 0.041 0.000 2.664 150 R HA 0.608 4.948 4.340 -0.000 0.000 0.286 150 R C -2.037 174.311 176.300 0.081 0.000 0.967 150 R CA -1.544 54.585 56.100 0.048 0.000 0.933 150 R CB 2.074 32.402 30.300 0.047 0.000 1.146 150 R HN 0.519 nan 8.270 nan 0.000 0.468 151 P HA 0.153 nan 4.420 nan 0.000 0.274 151 P C -1.162 176.188 177.300 0.082 0.000 1.246 151 P CA -0.101 62.993 63.100 -0.010 0.000 0.795 151 P CB 0.529 32.188 31.700 -0.068 0.000 1.006 152 F N -1.909 118.034 119.950 -0.011 0.000 2.640 152 F HA 0.781 5.308 4.527 -0.000 0.000 0.324 152 F C -0.521 175.278 175.800 -0.002 0.000 1.077 152 F CA -1.564 56.432 58.000 -0.007 0.000 0.965 152 F CB 0.944 39.940 39.000 -0.007 0.000 1.351 152 F HN 0.107 nan 8.300 nan 0.000 0.487 153 Q N 0.711 120.671 119.800 0.267 0.000 2.266 153 Q HA 0.631 4.971 4.340 -0.000 0.000 0.261 153 Q C -1.565 174.561 176.000 0.210 0.000 0.985 153 Q CA -0.345 55.536 55.803 0.130 0.000 0.873 153 Q CB 1.865 30.646 28.738 0.073 0.000 1.306 153 Q HN 0.931 nan 8.270 nan 0.000 0.447 154 C N 2.971 122.340 119.300 0.114 0.000 2.561 154 C HA 0.657 5.117 4.460 -0.000 0.000 0.319 154 C C -0.484 174.486 174.990 -0.034 0.000 1.198 154 C CA -0.724 58.356 59.018 0.103 0.000 1.665 154 C CB 0.811 28.647 27.740 0.159 0.000 2.258 154 C HN 0.774 nan 8.230 nan 0.000 0.493 155 I N 4.283 124.780 120.570 -0.121 0.000 2.623 155 I HA 0.239 4.409 4.170 -0.000 0.000 0.275 155 I C -2.164 173.753 176.117 -0.334 0.000 1.108 155 I CA -1.302 59.904 61.300 -0.158 0.000 1.120 155 I CB 1.096 39.048 38.000 -0.080 0.000 1.249 155 I HN 0.398 nan 8.210 nan 0.000 0.500 156 P HA 0.209 nan 4.420 nan 0.000 0.274 156 P C 0.873 178.011 177.300 -0.269 0.000 1.256 156 P CA 0.478 63.108 63.100 -0.784 0.000 0.795 156 P CB 1.084 32.432 31.700 -0.586 0.000 1.038 157 G N -1.106 107.612 108.800 -0.136 0.000 2.217 157 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 157 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 157 G C -0.098 174.827 174.900 0.041 0.000 0.990 157 G CA 0.028 45.128 45.100 -0.000 0.000 0.627 157 G HN 0.619 nan 8.290 nan 0.000 0.522 158 Y N 3.007 123.294 120.300 -0.021 0.000 2.713 158 Y HA 0.382 4.932 4.550 -0.000 0.000 0.341 158 Y C 1.472 177.392 175.900 0.033 0.000 1.167 158 Y CA 0.733 58.840 58.100 0.011 0.000 1.503 158 Y CB -0.022 38.454 38.460 0.027 0.000 1.199 158 Y HN 0.408 nan 8.280 nan 0.000 0.525 159 R N 2.938 123.073 120.500 -0.609 0.000 3.416 159 R HA -0.286 4.054 4.340 -0.000 0.000 0.263 159 R C 1.146 177.372 176.300 -0.123 0.000 1.053 159 R CA 0.426 56.292 56.100 -0.391 0.000 0.705 159 R CB -1.829 28.208 30.300 -0.439 0.000 1.124 159 R HN 0.777 nan 8.270 nan 0.000 0.444 160 A N 0.777 123.561 122.820 -0.060 0.000 1.902 160 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 160 A C 1.958 179.548 177.584 0.009 0.000 1.181 160 A CA 1.619 53.666 52.037 0.016 0.000 0.623 160 A CB -0.187 18.838 19.000 0.041 0.000 0.818 160 A HN 0.579 nan 8.150 nan 0.000 0.443 161 E N -0.409 119.782 120.200 -0.015 0.000 2.070 161 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 161 E C 2.062 178.662 176.600 -0.000 0.000 1.004 161 E CA 1.716 58.113 56.400 -0.005 0.000 0.805 161 E CB -0.191 29.498 29.700 -0.018 0.000 0.744 161 E HN 0.761 nan 8.360 nan 0.000 0.451 162 E N 0.248 120.439 120.200 -0.015 0.000 2.047 162 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 162 E C 2.080 178.687 176.600 0.011 0.000 0.987 162 E CA 0.808 57.206 56.400 -0.003 0.000 0.799 162 E CB -0.132 29.560 29.700 -0.013 0.000 0.752 162 E HN 0.238 nan 8.360 nan 0.000 0.449 163 A N 0.807 123.637 122.820 0.016 0.000 1.903 163 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 163 A C 2.440 180.042 177.584 0.029 0.000 1.191 163 A CA 1.766 53.822 52.037 0.031 0.000 0.638 163 A CB -0.959 18.075 19.000 0.058 0.000 0.823 163 A HN 0.247 nan 8.150 nan 0.000 0.451 164 V N -0.361 119.576 119.914 0.039 0.000 2.667 164 V HA -0.158 3.962 4.120 -0.000 0.000 0.252 164 V C 2.301 178.421 176.094 0.044 0.000 1.065 164 V CA 2.234 64.564 62.300 0.050 0.000 1.083 164 V CB -0.389 31.471 31.823 0.062 0.000 0.692 164 V HN 0.720 nan 8.190 nan 0.000 0.468 165 E N -0.613 119.607 120.200 0.032 0.000 2.077 165 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 165 E C 2.255 178.871 176.600 0.027 0.000 0.989 165 E CA 1.802 58.220 56.400 0.030 0.000 0.800 165 E CB -0.133 29.581 29.700 0.023 0.000 0.746 165 E HN 0.570 nan 8.360 nan 0.000 0.452 166 M N 0.261 119.871 119.600 0.016 0.000 2.086 166 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 166 M C 2.443 178.735 176.300 -0.013 0.000 1.067 166 M CA 1.263 56.566 55.300 0.006 0.000 1.116 166 M CB -0.247 32.349 32.600 -0.007 0.000 1.348 166 M HN 0.211 nan 8.290 nan 0.000 0.407 167 L N -0.004 121.195 121.223 -0.039 0.000 2.017 167 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 167 L C 2.529 179.344 176.870 -0.092 0.000 1.073 167 L CA 1.540 56.305 54.840 -0.124 0.000 0.745 167 L CB -0.444 41.590 42.059 -0.041 0.000 0.894 167 L HN 0.305 nan 8.230 nan 0.000 0.432 168 K N -1.113 119.320 120.400 0.054 0.000 2.032 168 K HA -0.226 4.093 4.320 -0.000 0.000 0.209 168 K C 2.088 178.737 176.600 0.081 0.000 1.048 168 K CA 2.019 58.379 56.287 0.123 0.000 0.927 168 K CB -0.361 32.200 32.500 0.102 0.000 0.712 168 K HN 0.257 nan 8.250 nan 0.000 0.441 169 T N 0.362 114.944 114.554 0.048 0.000 2.821 169 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 169 T C 1.590 176.305 174.700 0.026 0.000 1.046 169 T CA 1.068 63.191 62.100 0.038 0.000 1.139 169 T CB -0.276 68.613 68.868 0.036 0.000 0.871 169 T HN 0.255 nan 8.240 nan 0.000 0.454 170 F N 1.139 121.005 119.950 -0.141 0.000 2.126 170 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 170 F C 0.696 176.411 175.800 -0.140 0.000 1.096 170 F CA 0.920 58.804 58.000 -0.194 0.000 1.255 170 F CB -0.547 38.249 39.000 -0.339 0.000 0.997 170 F HN 0.268 nan 8.300 nan 0.000 0.479 171 Y N 2.799 123.025 120.300 -0.122 0.000 3.096 171 Y HA 0.204 4.754 4.550 -0.000 0.000 0.377 171 Y C -0.010 175.778 175.900 -0.186 0.000 1.107 171 Y CA -0.392 57.569 58.100 -0.233 0.000 2.045 171 Y CB -0.851 37.596 38.460 -0.022 0.000 2.203 171 Y HN 0.020 nan 8.280 nan 0.000 0.408 172 K N 0.000 120.319 120.400 -0.135 0.000 2.780 172 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 172 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 172 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543