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 1yoc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQMMQMYQQ VGPAQFSAMI GQFAPYFASI APQFVELRPG YAEVTFPKRR DATA SEQUENCE EVLNHIGTVH AIALCNAAEL AAGTMTDASI PAGHRWIPRG MTVEYLAKAT DATA SEQUENCE GDVRAVADGS QIDWQATGNL VVPVVAYVDD KPVFRAEITM YVSQA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 S N 1.323 117.008 115.700 -0.025 0.000 2.563 2 S HA 0.073 4.543 4.470 0.000 0.000 0.284 2 S C 0.797 175.402 174.600 0.009 0.000 1.331 2 S CA 0.534 58.725 58.200 -0.015 0.000 1.047 2 S CB 0.914 64.088 63.200 -0.043 0.000 0.859 2 S HN 0.455 nan 8.310 nan 0.000 0.514 3 Q N 3.333 123.151 119.800 0.031 0.000 2.050 3 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 3 Q C 2.119 178.165 176.000 0.076 0.000 0.980 3 Q CA 1.896 57.729 55.803 0.051 0.000 0.840 3 Q CB -0.314 28.458 28.738 0.057 0.000 0.898 3 Q HN 0.833 nan 8.270 nan 0.000 0.424 4 M N -0.672 118.979 119.600 0.086 0.000 2.159 4 M HA -0.140 4.340 4.480 0.000 0.000 0.263 4 M C 1.469 177.803 176.300 0.057 0.000 1.063 4 M CA 1.136 56.516 55.300 0.133 0.000 1.110 4 M CB 0.096 32.782 32.600 0.143 0.000 1.374 4 M HN 0.281 nan 8.290 nan 0.000 0.411 5 M N 0.142 119.730 119.600 -0.021 0.000 2.117 5 M HA -0.213 4.267 4.480 0.000 0.000 0.262 5 M C 1.944 178.254 176.300 0.017 0.000 1.065 5 M CA 1.821 57.091 55.300 -0.050 0.000 1.114 5 M CB -1.342 31.213 32.600 -0.074 0.000 1.361 5 M HN 0.359 nan 8.290 nan 0.000 0.408 6 Q N -0.809 119.008 119.800 0.028 0.000 2.061 6 Q HA -0.235 4.106 4.340 0.000 0.000 0.204 6 Q C 2.148 178.182 176.000 0.057 0.000 0.984 6 Q CA 1.977 57.801 55.803 0.035 0.000 0.846 6 Q CB -0.365 28.395 28.738 0.036 0.000 0.902 6 Q HN 0.494 nan 8.270 nan 0.000 0.421 7 M N -0.395 119.267 119.600 0.105 0.000 2.065 7 M HA -0.252 4.228 4.480 0.000 0.000 0.259 7 M C 2.113 178.498 176.300 0.142 0.000 1.069 7 M CA 1.673 57.074 55.300 0.168 0.000 1.110 7 M CB -0.241 32.532 32.600 0.288 0.000 1.328 7 M HN 0.228 nan 8.290 nan 0.000 0.405 8 Y N 1.030 121.260 120.300 -0.117 0.000 2.128 8 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 8 Y C 2.411 178.189 175.900 -0.204 0.000 1.154 8 Y CA 1.998 59.846 58.100 -0.420 0.000 1.149 8 Y CB -0.324 37.646 38.460 -0.816 0.000 0.976 8 Y HN 0.348 nan 8.280 nan 0.000 0.505 9 Q N 0.246 120.021 119.800 -0.042 0.000 2.096 9 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 9 Q C 2.279 178.219 176.000 -0.101 0.000 0.982 9 Q CA 2.058 57.820 55.803 -0.069 0.000 0.850 9 Q CB -0.586 28.151 28.738 -0.001 0.000 0.901 9 Q HN 0.703 nan 8.270 nan 0.000 0.422 10 Q N 0.529 120.296 119.800 -0.056 0.000 2.046 10 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 10 Q C 1.984 177.949 176.000 -0.058 0.000 0.975 10 Q CA 2.050 57.831 55.803 -0.037 0.000 0.836 10 Q CB 0.223 28.964 28.738 0.005 0.000 0.896 10 Q HN 0.331 nan 8.270 nan 0.000 0.428 11 V N -3.273 116.600 119.914 -0.068 0.000 3.354 11 V HA 0.413 4.533 4.120 0.000 0.000 0.258 11 V C 0.740 176.754 176.094 -0.133 0.000 1.159 11 V CA 0.636 62.898 62.300 -0.064 0.000 1.125 11 V CB -0.266 31.559 31.823 0.003 0.000 0.774 11 V HN 0.486 nan 8.190 nan 0.000 0.464 12 G N 0.942 109.566 108.800 -0.292 0.000 2.712 12 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 12 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 12 G C -1.305 173.357 174.900 -0.397 0.000 1.321 12 G CA -0.171 44.707 45.100 -0.371 0.000 0.813 12 G HN 0.320 nan 8.290 nan 0.000 0.599 13 P HA -0.159 nan 4.420 nan 0.000 0.216 13 P C 2.076 179.456 177.300 0.134 0.000 1.153 13 P CA 2.879 65.954 63.100 -0.043 0.000 0.858 13 P CB -0.132 31.658 31.700 0.151 0.000 0.789 14 A N -0.107 122.752 122.820 0.065 0.000 1.877 14 A HA -0.239 4.081 4.320 0.000 0.000 0.216 14 A C 2.496 180.115 177.584 0.059 0.000 1.186 14 A CA 2.227 54.309 52.037 0.076 0.000 0.620 14 A CB -1.506 17.516 19.000 0.037 0.000 0.822 14 A HN 0.168 nan 8.150 nan 0.000 0.443 15 Q N -1.380 118.435 119.800 0.025 0.000 2.123 15 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 15 Q C 1.668 177.668 176.000 0.001 0.000 0.966 15 Q CA 1.668 57.472 55.803 0.001 0.000 0.845 15 Q CB -0.556 28.174 28.738 -0.013 0.000 0.907 15 Q HN 0.607 nan 8.270 nan 0.000 0.439 16 F N 0.069 119.949 119.950 -0.118 0.000 2.171 16 F HA -0.166 4.361 4.527 0.000 0.000 0.300 16 F C 2.006 177.746 175.800 -0.101 0.000 1.090 16 F CA 1.651 59.568 58.000 -0.137 0.000 1.293 16 F CB -0.307 38.593 39.000 -0.167 0.000 1.013 16 F HN 0.017 nan 8.300 nan 0.000 0.486 17 S N 0.426 116.192 115.700 0.110 0.000 2.368 17 S HA -0.173 4.297 4.470 0.000 0.000 0.225 17 S C 2.321 176.888 174.600 -0.054 0.000 1.030 17 S CA 1.081 59.366 58.200 0.142 0.000 0.999 17 S CB -0.865 62.489 63.200 0.256 0.000 0.844 17 S HN 0.523 nan 8.310 nan 0.000 0.459 18 A N 1.322 124.093 122.820 -0.082 0.000 1.930 18 A HA 0.001 4.321 4.320 0.000 0.000 0.217 18 A C 2.127 179.551 177.584 -0.267 0.000 1.175 18 A CA 1.279 53.241 52.037 -0.124 0.000 0.627 18 A CB -0.568 18.381 19.000 -0.085 0.000 0.815 18 A HN 0.469 nan 8.150 nan 0.000 0.443 19 M N -0.493 118.855 119.600 -0.421 0.000 2.099 19 M HA -0.081 4.400 4.480 0.000 0.000 0.262 19 M C 1.839 177.476 176.300 -1.105 0.000 1.067 19 M CA 1.180 55.988 55.300 -0.819 0.000 1.124 19 M CB -0.379 31.701 32.600 -0.867 0.000 1.353 19 M HN 0.267 nan 8.290 nan 0.000 0.410 20 I N 0.335 120.438 120.570 -0.779 0.000 2.286 20 I HA -0.160 4.010 4.170 0.000 0.000 0.248 20 I C 2.540 178.596 176.117 -0.102 0.000 1.115 20 I CA 1.595 62.649 61.300 -0.409 0.000 1.392 20 I CB -2.076 35.740 38.000 -0.307 0.000 1.065 20 I HN 0.338 nan 8.210 nan 0.000 0.418 21 G N -0.282 108.449 108.800 -0.114 0.000 2.471 21 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 21 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 21 G C 1.616 176.505 174.900 -0.019 0.000 1.125 21 G CA 0.365 45.467 45.100 0.004 0.000 0.775 21 G HN 0.439 nan 8.290 nan 0.000 0.548 22 Q N -0.987 118.729 119.800 -0.140 0.000 2.089 22 Q HA 0.018 4.358 4.340 0.000 0.000 0.195 22 Q C 2.166 178.236 176.000 0.117 0.000 0.963 22 Q CA 0.542 56.302 55.803 -0.072 0.000 0.834 22 Q CB -0.070 28.547 28.738 -0.201 0.000 0.906 22 Q HN 0.398 nan 8.270 nan 0.000 0.452 23 F N 0.443 120.405 119.950 0.019 0.000 2.134 23 F HA 0.055 4.582 4.527 0.000 0.000 0.299 23 F C 0.978 176.811 175.800 0.054 0.000 1.097 23 F CA 0.759 58.778 58.000 0.032 0.000 1.264 23 F CB -0.405 38.612 39.000 0.028 0.000 1.001 23 F HN 0.031 nan 8.300 nan 0.000 0.479 24 A N -0.289 122.703 122.820 0.287 0.000 2.763 24 A HA 0.534 4.854 4.320 0.000 0.000 0.325 24 A C -1.827 175.812 177.584 0.092 0.000 1.209 24 A CA -1.133 50.995 52.037 0.151 0.000 0.764 24 A CB 0.246 19.361 19.000 0.192 0.000 1.120 24 A HN -0.046 nan 8.150 nan 0.000 0.463 25 P HA -0.260 nan 4.420 nan 0.000 0.217 25 P C 1.119 178.450 177.300 0.052 0.000 1.151 25 P CA 1.337 64.472 63.100 0.059 0.000 0.849 25 P CB 0.031 31.763 31.700 0.054 0.000 0.787 26 Y N -1.078 119.139 120.300 -0.139 0.000 2.333 26 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 26 Y C 1.831 177.665 175.900 -0.109 0.000 1.144 26 Y CA 1.054 59.056 58.100 -0.163 0.000 1.228 26 Y CB -0.945 37.371 38.460 -0.239 0.000 0.985 26 Y HN -0.135 nan 8.280 nan 0.000 0.542 27 F N -0.628 119.276 119.950 -0.076 0.000 2.293 27 F HA -0.055 4.472 4.527 0.000 0.000 0.300 27 F C 2.503 178.180 175.800 -0.206 0.000 1.086 27 F CA 0.803 58.705 58.000 -0.162 0.000 1.375 27 F CB -1.253 37.723 39.000 -0.039 0.000 1.045 27 F HN 0.085 nan 8.300 nan 0.000 0.516 28 A N -0.134 122.701 122.820 0.025 0.000 2.125 28 A HA -0.153 4.167 4.320 0.000 0.000 0.219 28 A C 2.319 179.836 177.584 -0.112 0.000 1.156 28 A CA 1.507 53.524 52.037 -0.033 0.000 0.671 28 A CB -1.071 17.918 19.000 -0.017 0.000 0.794 28 A HN 0.394 nan 8.150 nan 0.000 0.459 29 S N 0.496 116.058 115.700 -0.230 0.000 2.442 29 S HA -0.131 4.339 4.470 0.000 0.000 0.236 29 S C 1.511 175.957 174.600 -0.256 0.000 1.007 29 S CA 1.256 59.290 58.200 -0.277 0.000 0.965 29 S CB -0.785 62.113 63.200 -0.503 0.000 0.773 29 S HN 0.951 nan 8.310 nan 0.000 0.504 30 I N -2.817 117.582 120.570 -0.285 0.000 4.018 30 I HA 0.661 4.831 4.170 0.000 0.000 0.337 30 I C 0.849 176.884 176.117 -0.137 0.000 1.327 30 I CA -0.147 60.961 61.300 -0.320 0.000 1.100 30 I CB -0.300 37.265 38.000 -0.725 0.000 1.025 30 I HN 0.227 nan 8.210 nan 0.000 0.396 31 A N 1.999 124.773 122.820 -0.078 0.000 2.610 31 A HA -0.139 4.181 4.320 0.000 0.000 0.299 31 A C -2.098 175.504 177.584 0.030 0.000 1.487 31 A CA 0.344 52.377 52.037 -0.007 0.000 0.743 31 A CB -2.230 16.783 19.000 0.022 0.000 1.070 31 A HN 0.563 nan 8.150 nan 0.000 0.439 32 P HA 0.356 nan 4.420 nan 0.000 0.274 32 P C -0.615 176.712 177.300 0.046 0.000 1.231 32 P CA 0.328 63.431 63.100 0.006 0.000 0.790 32 P CB 0.797 32.437 31.700 -0.099 0.000 0.951 33 Q N 1.811 121.631 119.800 0.035 0.000 2.290 33 Q HA 0.365 4.706 4.340 0.000 0.000 0.269 33 Q C -0.590 175.453 176.000 0.072 0.000 1.016 33 Q CA -0.613 55.248 55.803 0.097 0.000 0.754 33 Q CB 1.200 29.987 28.738 0.081 0.000 1.247 33 Q HN 0.423 nan 8.270 nan 0.000 0.451 34 F N 1.001 121.033 119.950 0.136 0.000 2.518 34 F HA -0.005 4.522 4.527 0.000 0.000 0.359 34 F C 1.546 177.433 175.800 0.145 0.000 1.118 34 F CA 0.257 58.356 58.000 0.164 0.000 1.287 34 F CB 0.773 39.957 39.000 0.307 0.000 1.132 34 F HN 0.302 nan 8.300 nan 0.000 0.587 35 V N 0.683 120.737 119.914 0.233 0.000 2.908 35 V HA 0.111 4.231 4.120 0.000 0.000 0.240 35 V C 0.012 176.262 176.094 0.261 0.000 1.117 35 V CA 0.590 63.006 62.300 0.193 0.000 1.133 35 V CB 0.306 32.199 31.823 0.117 0.000 0.857 35 V HN 0.735 nan 8.190 nan 0.000 0.478 36 E N -0.271 120.095 120.200 0.278 0.000 2.363 36 E HA 0.533 4.883 4.350 0.000 0.000 0.281 36 E C -2.259 174.393 176.600 0.085 0.000 0.953 36 E CA -0.577 55.968 56.400 0.240 0.000 0.778 36 E CB 2.541 32.402 29.700 0.269 0.000 1.220 36 E HN 0.103 nan 8.360 nan 0.000 0.431 37 L N 4.259 125.297 121.223 -0.308 0.000 2.505 37 L HA 0.624 4.964 4.340 0.000 0.000 0.266 37 L C -1.591 174.972 176.870 -0.512 0.000 0.954 37 L CA -0.067 54.442 54.840 -0.552 0.000 0.852 37 L CB 1.391 42.708 42.059 -1.236 0.000 1.282 37 L HN 0.701 nan 8.230 nan 0.000 0.403 38 R N 2.896 123.238 120.500 -0.264 0.000 2.733 38 R HA 0.709 5.049 4.340 0.000 0.000 0.272 38 R C -2.982 173.188 176.300 -0.216 0.000 1.029 38 R CA -2.019 53.957 56.100 -0.207 0.000 0.888 38 R CB 0.635 30.877 30.300 -0.097 0.000 1.251 38 R HN 0.279 nan 8.270 nan 0.000 0.464 39 P HA 0.056 nan 4.420 nan 0.000 0.263 39 P C 0.419 177.553 177.300 -0.278 0.000 1.195 39 P CA 1.842 64.751 63.100 -0.319 0.000 0.762 39 P CB 0.637 32.208 31.700 -0.215 0.000 0.799 40 G N 1.587 110.080 108.800 -0.512 0.000 2.159 40 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 40 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 40 G C -0.388 174.580 174.900 0.113 0.000 0.977 40 G CA 0.050 45.074 45.100 -0.127 0.000 0.652 40 G HN 0.603 nan 8.290 nan 0.000 0.531 41 Y N -0.446 119.763 120.300 -0.150 0.000 2.424 41 Y HA 0.562 5.112 4.550 0.000 0.000 0.323 41 Y C -0.818 175.025 175.900 -0.095 0.000 1.174 41 Y CA -0.160 57.899 58.100 -0.067 0.000 1.060 41 Y CB 1.250 39.685 38.460 -0.041 0.000 1.314 41 Y HN 0.962 nan 8.280 nan 0.000 0.439 42 A N 4.968 127.471 122.820 -0.527 0.000 2.422 42 A HA 0.711 5.031 4.320 0.000 0.000 0.302 42 A C -1.606 175.653 177.584 -0.542 0.000 1.041 42 A CA -0.665 51.165 52.037 -0.344 0.000 0.708 42 A CB 1.793 20.713 19.000 -0.133 0.000 1.257 42 A HN 0.694 nan 8.150 nan 0.000 0.414 43 E N 1.713 121.732 120.200 -0.302 0.000 2.246 43 E HA 0.635 4.986 4.350 0.000 0.000 0.266 43 E C -1.849 174.624 176.600 -0.211 0.000 0.880 43 E CA -0.475 55.787 56.400 -0.230 0.000 0.762 43 E CB 1.951 31.635 29.700 -0.027 0.000 1.180 43 E HN 0.475 nan 8.360 nan 0.000 0.416 44 V N 2.683 122.439 119.914 -0.263 0.000 2.841 44 V HA 0.502 4.622 4.120 0.000 0.000 0.310 44 V C -0.117 175.900 176.094 -0.129 0.000 1.090 44 V CA -0.747 61.343 62.300 -0.350 0.000 0.930 44 V CB 1.965 33.411 31.823 -0.629 0.000 1.014 44 V HN 0.878 nan 8.190 nan 0.000 0.425 45 T N 0.650 115.164 114.554 -0.067 0.000 2.942 45 T HA 0.932 5.282 4.350 0.000 0.000 0.289 45 T C -0.876 173.881 174.700 0.096 0.000 1.044 45 T CA -0.650 61.440 62.100 -0.015 0.000 1.023 45 T CB 2.101 70.952 68.868 -0.028 0.000 1.123 45 T HN 1.034 nan 8.240 nan 0.000 0.512 46 F N -1.058 118.849 119.950 -0.071 0.000 2.608 46 F HA 0.777 5.304 4.527 0.000 0.000 0.309 46 F C -3.225 172.550 175.800 -0.042 0.000 1.103 46 F CA -2.695 55.267 58.000 -0.063 0.000 0.954 46 F CB 1.149 40.100 39.000 -0.081 0.000 1.267 46 F HN 0.440 nan 8.300 nan 0.000 0.444 47 P HA 0.163 nan 4.420 nan 0.000 0.278 47 P C -1.353 175.958 177.300 0.019 0.000 1.238 47 P CA -0.452 62.648 63.100 -0.000 0.000 0.794 47 P CB 1.769 33.491 31.700 0.037 0.000 0.955 48 K N 4.109 124.474 120.400 -0.058 0.000 2.339 48 K HA 0.233 4.553 4.320 0.000 0.000 0.286 48 K C 0.223 176.836 176.600 0.021 0.000 1.050 48 K CA -0.362 55.914 56.287 -0.018 0.000 0.956 48 K CB 0.365 32.834 32.500 -0.052 0.000 0.990 48 K HN 0.583 nan 8.250 nan 0.000 0.475 49 R N 2.276 122.806 120.500 0.050 0.000 2.733 49 R HA 0.207 4.548 4.340 0.000 0.000 0.272 49 R C 0.469 176.793 176.300 0.041 0.000 1.029 49 R CA -1.144 54.978 56.100 0.038 0.000 0.888 49 R CB 0.392 30.717 30.300 0.041 0.000 1.251 49 R HN 0.589 nan 8.270 nan 0.000 0.464 50 R N 0.808 121.325 120.500 0.029 0.000 2.112 50 R HA -0.239 4.101 4.340 0.000 0.000 0.242 50 R C 0.822 177.141 176.300 0.032 0.000 1.137 50 R CA 2.713 58.830 56.100 0.028 0.000 0.944 50 R CB -0.325 29.987 30.300 0.020 0.000 0.857 50 R HN 0.748 nan 8.270 nan 0.000 0.435 51 E N -0.188 120.027 120.200 0.024 0.000 2.219 51 E HA -0.155 4.196 4.350 0.000 0.000 0.198 51 E C 1.488 178.092 176.600 0.008 0.000 0.998 51 E CA 1.569 57.975 56.400 0.011 0.000 0.818 51 E CB 0.063 29.761 29.700 -0.003 0.000 0.741 51 E HN 0.499 nan 8.360 nan 0.000 0.477 52 V N -2.016 117.923 119.914 0.042 0.000 3.214 52 V HA 0.287 4.407 4.120 0.000 0.000 0.330 52 V C 0.352 176.516 176.094 0.117 0.000 1.403 52 V CA -0.365 61.972 62.300 0.062 0.000 1.143 52 V CB -0.580 31.322 31.823 0.132 0.000 1.098 52 V HN -0.016 nan 8.190 nan 0.000 0.463 53 L N 2.608 123.889 121.223 0.097 0.000 2.439 53 L HA 0.467 4.807 4.340 0.000 0.000 0.261 53 L C 0.594 177.567 176.870 0.173 0.000 1.153 53 L CA -0.234 54.671 54.840 0.107 0.000 0.808 53 L CB 0.875 42.972 42.059 0.065 0.000 1.126 53 L HN 0.544 nan 8.230 nan 0.000 0.460 54 N N -0.814 117.964 118.700 0.130 0.000 2.643 54 N HA 0.083 4.824 4.740 0.000 0.000 0.305 54 N C 0.651 176.210 175.510 0.082 0.000 1.283 54 N CA -0.567 52.570 53.050 0.144 0.000 0.946 54 N CB -0.020 38.411 38.487 -0.093 0.000 1.149 54 N HN 0.624 nan 8.380 nan 0.000 0.600 55 H N -0.949 118.131 119.070 0.016 0.000 2.559 55 H HA 0.066 4.622 4.556 0.000 0.000 0.273 55 H C 0.908 176.234 175.328 -0.002 0.000 1.000 55 H CA 0.810 56.865 56.048 0.011 0.000 1.195 55 H CB -0.326 29.440 29.762 0.007 0.000 1.368 55 H HN 0.697 nan 8.280 nan 0.000 0.592 56 I N -3.754 116.570 120.570 -0.410 0.000 3.941 56 I HA 0.506 4.677 4.170 0.000 0.000 0.335 56 I C 1.294 177.331 176.117 -0.133 0.000 1.402 56 I CA 0.026 61.151 61.300 -0.291 0.000 1.112 56 I CB 0.589 38.373 38.000 -0.360 0.000 1.043 56 I HN 0.177 nan 8.210 nan 0.000 0.395 57 G N 1.934 110.687 108.800 -0.078 0.000 2.162 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 57 G C 0.323 175.206 174.900 -0.029 0.000 0.976 57 G CA 0.607 45.687 45.100 -0.034 0.000 0.655 57 G HN 0.748 nan 8.290 nan 0.000 0.533 58 T N -2.666 111.860 114.554 -0.046 0.000 2.910 58 T HA 0.695 5.045 4.350 0.000 0.000 0.279 58 T C 0.433 175.134 174.700 0.002 0.000 0.989 58 T CA -0.291 61.790 62.100 -0.032 0.000 0.968 58 T CB 2.167 71.004 68.868 -0.051 0.000 1.135 58 T HN 0.761 nan 8.240 nan 0.000 0.562 59 V N 1.951 121.874 119.914 0.016 0.000 2.521 59 V HA 0.118 4.239 4.120 0.000 0.000 0.286 59 V C 0.730 176.885 176.094 0.102 0.000 1.034 59 V CA -0.296 62.053 62.300 0.082 0.000 1.045 59 V CB -0.661 31.205 31.823 0.071 0.000 0.974 59 V HN 0.986 nan 8.190 nan 0.000 0.480 60 H N 4.141 123.234 119.070 0.038 0.000 3.034 60 H HA 0.138 4.694 4.556 0.000 0.000 0.324 60 H C 1.316 176.644 175.328 0.001 0.000 1.015 60 H CA 0.495 56.550 56.048 0.010 0.000 1.429 60 H CB 1.040 30.816 29.762 0.023 0.000 1.429 60 H HN 0.844 nan 8.280 nan 0.000 0.585 61 A N 5.748 128.528 122.820 -0.066 0.000 1.958 61 A HA -0.213 4.107 4.320 0.000 0.000 0.221 61 A C 2.017 179.735 177.584 0.223 0.000 1.178 61 A CA 1.676 53.694 52.037 -0.033 0.000 0.642 61 A CB -0.305 18.387 19.000 -0.514 0.000 0.816 61 A HN 0.744 nan 8.150 nan 0.000 0.453 62 I N -0.747 120.083 120.570 0.432 0.000 2.876 62 I HA -0.048 4.122 4.170 0.000 0.000 0.264 62 I C 2.725 178.913 176.117 0.120 0.000 1.204 62 I CA 0.976 62.456 61.300 0.300 0.000 1.485 62 I CB -1.546 36.631 38.000 0.294 0.000 1.103 62 I HN 0.343 nan 8.210 nan 0.000 0.446 63 A N 1.231 124.095 122.820 0.073 0.000 1.930 63 A HA -0.106 4.214 4.320 0.000 0.000 0.217 63 A C 2.355 179.829 177.584 -0.183 0.000 1.175 63 A CA 1.090 53.042 52.037 -0.143 0.000 0.627 63 A CB -0.618 18.336 19.000 -0.076 0.000 0.815 63 A HN 0.374 nan 8.150 nan 0.000 0.443 64 L N -0.912 120.283 121.223 -0.045 0.000 2.056 64 L HA -0.226 4.115 4.340 0.000 0.000 0.207 64 L C 2.652 179.263 176.870 -0.432 0.000 1.078 64 L CA 1.171 55.842 54.840 -0.283 0.000 0.749 64 L CB -0.815 40.848 42.059 -0.660 0.000 0.901 64 L HN 0.452 nan 8.230 nan 0.000 0.433 65 C N -0.467 118.732 119.300 -0.167 0.000 2.425 65 C HA -0.158 4.302 4.460 0.000 0.000 0.277 65 C C 2.603 177.662 174.990 0.116 0.000 1.280 65 C CA 1.091 60.178 59.018 0.116 0.000 1.744 65 C CB -1.353 26.554 27.740 0.279 0.000 1.989 65 C HN 0.572 nan 8.230 nan 0.000 0.491 66 N N 0.651 119.382 118.700 0.051 0.000 2.120 66 N HA -0.136 4.604 4.740 0.000 0.000 0.188 66 N C 1.818 177.368 175.510 0.067 0.000 1.024 66 N CA 1.197 54.312 53.050 0.109 0.000 0.852 66 N CB -0.121 38.338 38.487 -0.048 0.000 1.003 66 N HN 0.493 nan 8.380 nan 0.000 0.424 67 A N 0.798 123.548 122.820 -0.117 0.000 1.933 67 A HA -0.007 4.313 4.320 0.000 0.000 0.218 67 A C 2.267 179.829 177.584 -0.038 0.000 1.175 67 A CA 1.611 53.577 52.037 -0.118 0.000 0.628 67 A CB -0.763 18.246 19.000 0.016 0.000 0.814 67 A HN 0.449 nan 8.150 nan 0.000 0.444 68 A N -0.117 122.727 122.820 0.041 0.000 1.902 68 A HA -0.142 4.178 4.320 0.000 0.000 0.217 68 A C 1.969 179.633 177.584 0.133 0.000 1.181 68 A CA 2.049 54.166 52.037 0.133 0.000 0.623 68 A CB -0.512 18.687 19.000 0.331 0.000 0.818 68 A HN 0.592 nan 8.150 nan 0.000 0.443 69 E N -0.288 120.029 120.200 0.196 0.000 2.077 69 E HA -0.197 4.153 4.350 0.000 0.000 0.193 69 E C 1.794 178.526 176.600 0.220 0.000 0.989 69 E CA 1.461 58.029 56.400 0.281 0.000 0.800 69 E CB -0.363 29.591 29.700 0.423 0.000 0.746 69 E HN 0.419 nan 8.360 nan 0.000 0.452 70 L N 0.352 121.569 121.223 -0.011 0.000 2.017 70 L HA -0.041 4.299 4.340 0.000 0.000 0.208 70 L C 2.230 179.011 176.870 -0.149 0.000 1.073 70 L CA 2.439 56.991 54.840 -0.480 0.000 0.745 70 L CB -1.088 40.466 42.059 -0.841 0.000 0.894 70 L HN 0.209 nan 8.230 nan 0.000 0.432 71 A N -0.558 122.185 122.820 -0.128 0.000 1.873 71 A HA -0.013 4.307 4.320 0.000 0.000 0.215 71 A C 2.434 179.995 177.584 -0.037 0.000 1.186 71 A CA 1.734 53.713 52.037 -0.096 0.000 0.616 71 A CB -1.209 17.706 19.000 -0.141 0.000 0.823 71 A HN 0.583 nan 8.150 nan 0.000 0.442 72 A N -0.481 122.340 122.820 0.002 0.000 1.898 72 A HA 0.149 4.469 4.320 0.000 0.000 0.216 72 A C 2.388 179.931 177.584 -0.069 0.000 1.181 72 A CA 1.903 53.945 52.037 0.008 0.000 0.620 72 A CB -1.330 17.715 19.000 0.075 0.000 0.819 72 A HN 0.688 nan 8.150 nan 0.000 0.442 73 G N -0.441 108.358 108.800 -0.001 0.000 2.404 73 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 73 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 73 G C 1.788 176.574 174.900 -0.190 0.000 1.174 73 G CA 2.104 47.153 45.100 -0.086 0.000 0.780 73 G HN 0.676 nan 8.290 nan 0.000 0.537 74 T N -1.314 113.249 114.554 0.016 0.000 2.821 74 T HA -0.066 4.284 4.350 0.000 0.000 0.267 74 T C 2.358 176.973 174.700 -0.142 0.000 1.046 74 T CA 1.504 63.634 62.100 0.050 0.000 1.139 74 T CB -0.240 68.783 68.868 0.259 0.000 0.871 74 T HN 0.226 nan 8.240 nan 0.000 0.454 75 M N 1.235 120.720 119.600 -0.192 0.000 2.117 75 M HA -0.115 4.365 4.480 0.000 0.000 0.262 75 M C 2.222 178.169 176.300 -0.589 0.000 1.065 75 M CA 1.839 56.931 55.300 -0.347 0.000 1.114 75 M CB -0.635 31.799 32.600 -0.276 0.000 1.361 75 M HN 0.269 nan 8.290 nan 0.000 0.408 76 T N 0.070 114.283 114.554 -0.568 0.000 2.708 76 T HA -0.204 4.146 4.350 0.000 0.000 0.266 76 T C 1.294 175.567 174.700 -0.713 0.000 1.037 76 T CA 1.985 63.681 62.100 -0.673 0.000 1.146 76 T CB -0.525 67.851 68.868 -0.820 0.000 0.865 76 T HN 0.551 nan 8.240 nan 0.000 0.435 77 D N 0.856 120.834 120.400 -0.703 0.000 2.144 77 D HA -0.018 4.622 4.640 0.000 0.000 0.199 77 D C 2.069 178.290 176.300 -0.133 0.000 0.984 77 D CA 1.028 54.901 54.000 -0.212 0.000 0.834 77 D CB -0.174 40.753 40.800 0.212 0.000 0.955 77 D HN 0.373 nan 8.370 nan 0.000 0.465 78 A N -0.809 121.870 122.820 -0.236 0.000 2.119 78 A HA 0.031 4.351 4.320 0.000 0.000 0.216 78 A C 2.138 179.540 177.584 -0.303 0.000 1.152 78 A CA 1.155 53.053 52.037 -0.233 0.000 0.708 78 A CB 0.046 18.875 19.000 -0.285 0.000 0.805 78 A HN 0.201 nan 8.150 nan 0.000 0.460 79 S N -0.600 114.821 115.700 -0.463 0.000 2.497 79 S HA 0.236 4.706 4.470 0.000 0.000 0.221 79 S C 0.856 175.340 174.600 -0.194 0.000 1.037 79 S CA 0.073 57.941 58.200 -0.553 0.000 0.920 79 S CB -0.279 62.026 63.200 -1.491 0.000 0.800 79 S HN 0.679 nan 8.310 nan 0.000 0.505 80 I N 0.780 121.320 120.570 -0.051 0.000 2.764 80 I HA 0.431 4.602 4.170 0.000 0.000 0.294 80 I C -2.945 173.187 176.117 0.025 0.000 1.045 80 I CA -2.480 58.900 61.300 0.133 0.000 1.340 80 I CB -0.053 38.099 38.000 0.253 0.000 1.436 80 I HN -0.187 nan 8.210 nan 0.000 0.567 81 P HA 0.043 nan 4.420 nan 0.000 0.268 81 P C 0.362 177.615 177.300 -0.079 0.000 1.208 81 P CA 0.046 63.044 63.100 -0.170 0.000 0.777 81 P CB 0.821 32.251 31.700 -0.451 0.000 0.875 82 A N 2.877 125.671 122.820 -0.043 0.000 1.940 82 A HA -0.115 4.206 4.320 0.000 0.000 0.219 82 A C 2.070 179.680 177.584 0.044 0.000 1.176 82 A CA 2.111 54.157 52.037 0.013 0.000 0.631 82 A CB -1.641 17.363 19.000 0.007 0.000 0.814 82 A HN 0.663 nan 8.150 nan 0.000 0.446 83 G N -1.841 106.971 108.800 0.020 0.000 3.026 83 G HA2 0.231 4.191 3.960 0.000 0.000 0.208 83 G HA3 0.231 4.191 3.960 0.000 0.000 0.208 83 G C 0.409 175.456 174.900 0.245 0.000 1.169 83 G CA -0.150 45.008 45.100 0.096 0.000 0.788 83 G HN 0.730 nan 8.290 nan 0.000 0.533 84 H N -0.428 118.685 119.070 0.071 0.000 2.567 84 H HA 0.592 5.148 4.556 0.000 0.000 0.345 84 H C 0.111 175.513 175.328 0.124 0.000 1.169 84 H CA -1.053 55.044 56.048 0.082 0.000 1.227 84 H CB 1.554 31.371 29.762 0.091 0.000 1.607 84 H HN 0.233 nan 8.280 nan 0.000 0.534 85 R N 1.256 121.890 120.500 0.223 0.000 2.888 85 R HA 0.448 4.788 4.340 0.000 0.000 0.264 85 R C -1.547 174.907 176.300 0.257 0.000 1.045 85 R CA -0.995 55.222 56.100 0.194 0.000 0.962 85 R CB 2.287 32.624 30.300 0.060 0.000 1.210 85 R HN 0.660 nan 8.270 nan 0.000 0.479 86 W N 0.620 121.963 121.300 0.071 0.000 3.118 86 W HA 0.736 5.396 4.660 0.000 0.000 0.328 86 W C -1.888 174.694 176.519 0.106 0.000 1.239 86 W CA -1.341 56.052 57.345 0.079 0.000 1.176 86 W CB 0.921 30.447 29.460 0.110 0.000 1.433 86 W HN 0.649 nan 8.180 nan 0.000 0.562 87 I N 2.904 123.613 120.570 0.233 0.000 2.710 87 I HA 0.359 4.530 4.170 0.000 0.000 0.290 87 I C -2.788 173.499 176.117 0.284 0.000 1.318 87 I CA -2.070 59.272 61.300 0.070 0.000 1.045 87 I CB 3.058 41.063 38.000 0.009 0.000 1.307 87 I HN 0.019 nan 8.210 nan 0.000 0.424 88 P HA 0.341 nan 4.420 nan 0.000 0.275 88 P C -0.376 177.026 177.300 0.169 0.000 1.227 88 P CA -0.429 62.835 63.100 0.274 0.000 0.781 88 P CB 0.727 32.597 31.700 0.284 0.000 0.906 89 R N 1.539 122.130 120.500 0.151 0.000 2.195 89 R HA 0.394 4.735 4.340 0.000 0.000 0.197 89 R C 1.070 177.415 176.300 0.075 0.000 0.990 89 R CA 0.451 56.608 56.100 0.095 0.000 1.048 89 R CB 0.006 30.359 30.300 0.087 0.000 0.997 89 R HN 0.714 nan 8.270 nan 0.000 0.502 90 G N -0.045 108.809 108.800 0.090 0.000 2.342 90 G HA2 0.420 4.380 3.960 0.000 0.000 0.297 90 G HA3 0.420 4.380 3.960 0.000 0.000 0.297 90 G C -1.760 173.187 174.900 0.078 0.000 1.313 90 G CA -0.509 44.634 45.100 0.072 0.000 0.830 90 G HN 0.021 nan 8.290 nan 0.000 0.506 91 M N 0.013 119.650 119.600 0.060 0.000 2.471 91 M HA 0.660 5.140 4.480 0.000 0.000 0.284 91 M C -1.797 174.512 176.300 0.016 0.000 1.203 91 M CA -0.426 54.906 55.300 0.052 0.000 0.915 91 M CB 2.252 34.904 32.600 0.087 0.000 1.734 91 M HN 0.609 nan 8.290 nan 0.000 0.485 92 T N 3.586 118.126 114.554 -0.024 0.000 2.848 92 T HA 0.707 5.057 4.350 0.000 0.000 0.285 92 T C -1.009 173.593 174.700 -0.164 0.000 0.995 92 T CA -0.568 61.487 62.100 -0.074 0.000 0.970 92 T CB 1.578 70.403 68.868 -0.071 0.000 0.976 92 T HN 0.642 nan 8.240 nan 0.000 0.441 93 V N 0.928 120.692 119.914 -0.250 0.000 3.001 93 V HA 0.931 5.051 4.120 0.000 0.000 0.314 93 V C -1.200 174.537 176.094 -0.595 0.000 1.099 93 V CA -1.149 60.842 62.300 -0.515 0.000 0.989 93 V CB 2.303 33.783 31.823 -0.573 0.000 1.040 93 V HN 0.722 nan 8.190 nan 0.000 0.434 94 E N 1.289 121.050 120.200 -0.731 0.000 2.248 94 E HA 0.611 4.961 4.350 0.000 0.000 0.267 94 E C -1.962 174.327 176.600 -0.518 0.000 0.877 94 E CA -0.330 55.756 56.400 -0.523 0.000 0.759 94 E CB 2.133 31.655 29.700 -0.297 0.000 1.182 94 E HN 0.730 nan 8.360 nan 0.000 0.418 95 Y N 2.917 123.207 120.300 -0.016 0.000 2.434 95 Y HA 0.242 4.792 4.550 0.000 0.000 0.341 95 Y C 0.783 176.704 175.900 0.035 0.000 0.965 95 Y CA -0.463 57.682 58.100 0.075 0.000 1.205 95 Y CB 0.456 38.975 38.460 0.098 0.000 1.121 95 Y HN 0.507 nan 8.280 nan 0.000 0.507 96 L N 1.891 123.213 121.223 0.165 0.000 2.298 96 L HA 0.448 4.788 4.340 0.000 0.000 0.209 96 L C 0.926 177.848 176.870 0.088 0.000 1.084 96 L CA 0.375 55.267 54.840 0.087 0.000 0.816 96 L CB 0.051 42.136 42.059 0.043 0.000 0.967 96 L HN 0.631 nan 8.230 nan 0.000 0.460 97 A N -0.558 122.327 122.820 0.108 0.000 2.610 97 A HA 0.487 4.807 4.320 0.000 0.000 0.291 97 A C -1.157 176.467 177.584 0.067 0.000 1.086 97 A CA -0.738 51.342 52.037 0.071 0.000 0.677 97 A CB 1.062 20.095 19.000 0.055 0.000 1.278 97 A HN -0.052 nan 8.150 nan 0.000 0.414 98 K N 0.554 120.972 120.400 0.031 0.000 2.382 98 K HA 0.461 4.781 4.320 0.000 0.000 0.275 98 K C 0.095 176.702 176.600 0.012 0.000 1.009 98 K CA 0.381 56.673 56.287 0.008 0.000 0.970 98 K CB 1.037 33.527 32.500 -0.016 0.000 0.934 98 K HN 0.803 nan 8.250 nan 0.000 0.479 99 A N 2.021 124.842 122.820 0.003 0.000 2.260 99 A HA 0.187 4.507 4.320 0.000 0.000 0.312 99 A C 0.554 178.122 177.584 -0.027 0.000 1.321 99 A CA -0.545 51.485 52.037 -0.012 0.000 0.928 99 A CB -0.079 18.909 19.000 -0.020 0.000 1.158 99 A HN 0.779 nan 8.150 nan 0.000 0.542 100 T N -0.413 114.124 114.554 -0.028 0.000 3.228 100 T HA 0.564 4.915 4.350 0.000 0.000 0.278 100 T C 0.539 175.217 174.700 -0.038 0.000 1.014 100 T CA 0.295 62.378 62.100 -0.029 0.000 0.904 100 T CB -0.079 68.777 68.868 -0.019 0.000 1.110 100 T HN 1.362 nan 8.240 nan 0.000 0.541 101 G N -0.030 108.733 108.800 -0.061 0.000 2.554 101 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 101 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 101 G C -2.012 172.808 174.900 -0.134 0.000 1.320 101 G CA -0.887 44.170 45.100 -0.072 0.000 0.800 101 G HN 0.120 nan 8.290 nan 0.000 0.481 102 D N -0.079 120.239 120.400 -0.137 0.000 2.472 102 D HA 0.343 4.983 4.640 0.000 0.000 0.237 102 D C 0.394 176.526 176.300 -0.280 0.000 1.141 102 D CA 0.342 54.211 54.000 -0.219 0.000 0.875 102 D CB 1.662 42.377 40.800 -0.140 0.000 1.192 102 D HN 0.166 nan 8.370 nan 0.000 0.450 103 V N 2.549 122.152 119.914 -0.520 0.000 2.532 103 V HA 0.388 4.508 4.120 0.000 0.000 0.295 103 V C 0.460 176.393 176.094 -0.269 0.000 1.041 103 V CA -0.745 61.270 62.300 -0.475 0.000 0.926 103 V CB 1.785 33.049 31.823 -0.933 0.000 0.992 103 V HN 0.385 nan 8.190 nan 0.000 0.457 104 R N 2.921 123.379 120.500 -0.070 0.000 2.409 104 R HA 0.721 5.061 4.340 0.000 0.000 0.313 104 R C -0.656 175.701 176.300 0.095 0.000 0.953 104 R CA -0.377 55.740 56.100 0.029 0.000 0.849 104 R CB 1.364 31.721 30.300 0.095 0.000 1.171 104 R HN 0.855 nan 8.270 nan 0.000 0.458 105 A N 4.095 126.938 122.820 0.038 0.000 2.276 105 A HA 0.543 4.863 4.320 0.000 0.000 0.316 105 A C -0.857 176.727 177.584 -0.002 0.000 1.229 105 A CA -0.563 51.494 52.037 0.032 0.000 0.851 105 A CB 1.484 20.492 19.000 0.013 0.000 1.165 105 A HN 0.465 nan 8.150 nan 0.000 0.513 106 V N 2.313 122.250 119.914 0.039 0.000 2.407 106 V HA 0.587 4.707 4.120 0.000 0.000 0.291 106 V C 0.418 176.469 176.094 -0.073 0.000 1.018 106 V CA -0.413 61.858 62.300 -0.049 0.000 0.842 106 V CB 1.344 33.243 31.823 0.126 0.000 0.996 106 V HN 1.123 nan 8.190 nan 0.000 0.426 107 A N 3.196 125.906 122.820 -0.184 0.000 2.269 107 A HA 0.584 4.904 4.320 0.000 0.000 0.302 107 A C -0.275 177.255 177.584 -0.091 0.000 1.266 107 A CA -0.269 51.713 52.037 -0.092 0.000 0.894 107 A CB 0.356 19.304 19.000 -0.087 0.000 1.147 107 A HN 0.769 nan 8.150 nan 0.000 0.537 108 D N 2.851 123.279 120.400 0.047 0.000 2.443 108 D HA 0.415 5.055 4.640 0.000 0.000 0.221 108 D C 0.914 177.338 176.300 0.207 0.000 1.097 108 D CA 0.162 54.248 54.000 0.143 0.000 0.865 108 D CB 0.889 41.778 40.800 0.149 0.000 1.034 108 D HN 0.441 nan 8.370 nan 0.000 0.511 109 G N 1.774 110.758 108.800 0.307 0.000 3.434 109 G HA2 -0.041 3.919 3.960 0.000 0.000 0.258 109 G HA3 -0.041 3.919 3.960 0.000 0.000 0.258 109 G C 1.313 176.474 174.900 0.434 0.000 1.128 109 G CA 0.273 45.685 45.100 0.520 0.000 0.792 109 G HN 0.451 nan 8.290 nan 0.000 0.539 110 S N -0.109 115.751 115.700 0.266 0.000 2.442 110 S HA -0.125 4.345 4.470 0.000 0.000 0.236 110 S C 1.629 176.298 174.600 0.115 0.000 1.007 110 S CA 0.972 59.285 58.200 0.187 0.000 0.965 110 S CB -0.076 63.206 63.200 0.138 0.000 0.773 110 S HN 0.464 nan 8.310 nan 0.000 0.504 111 Q N -0.021 119.818 119.800 0.065 0.000 2.155 111 Q HA 0.471 4.811 4.340 0.000 0.000 0.220 111 Q C -0.674 175.269 176.000 -0.096 0.000 0.819 111 Q CA -0.149 55.651 55.803 -0.005 0.000 1.032 111 Q CB 0.644 29.379 28.738 -0.004 0.000 1.151 111 Q HN 0.549 nan 8.270 nan 0.000 0.487 112 I N 1.191 121.646 120.570 -0.192 0.000 2.392 112 I HA 0.133 4.303 4.170 0.000 0.000 0.295 112 I C -0.165 175.607 176.117 -0.575 0.000 0.985 112 I CA -0.824 60.179 61.300 -0.495 0.000 1.221 112 I CB 1.349 38.778 38.000 -0.952 0.000 1.366 112 I HN -0.079 nan 8.210 nan 0.000 0.467 113 D N 5.571 125.717 120.400 -0.424 0.000 2.374 113 D HA 0.043 4.684 4.640 0.000 0.000 0.240 113 D C 0.367 176.492 176.300 -0.293 0.000 1.229 113 D CA -0.110 53.746 54.000 -0.241 0.000 0.895 113 D CB 0.404 41.128 40.800 -0.128 0.000 1.046 113 D HN 0.347 nan 8.370 nan 0.000 0.498 114 W N 2.144 123.446 121.300 0.004 0.000 2.825 114 W HA 0.013 4.674 4.660 0.000 0.000 0.243 114 W C 1.856 178.390 176.519 0.025 0.000 1.293 114 W CA -0.132 57.215 57.345 0.003 0.000 1.403 114 W CB 0.229 29.679 29.460 -0.017 0.000 1.134 114 W HN 0.476 nan 8.180 nan 0.000 0.666 115 Q N -0.233 119.664 119.800 0.161 0.000 2.384 115 Q HA 0.184 4.524 4.340 0.000 0.000 0.207 115 Q C 1.082 177.185 176.000 0.171 0.000 0.904 115 Q CA 0.021 55.909 55.803 0.142 0.000 0.933 115 Q CB 0.189 28.977 28.738 0.082 0.000 1.077 115 Q HN 0.097 nan 8.270 nan 0.000 0.522 116 A N 1.504 124.369 122.820 0.074 0.000 2.366 116 A HA 0.334 4.655 4.320 0.000 0.000 0.249 116 A C 0.507 178.093 177.584 0.004 0.000 1.084 116 A CA -0.036 52.014 52.037 0.023 0.000 0.794 116 A CB 0.329 19.296 19.000 -0.055 0.000 1.034 116 A HN 0.221 nan 8.150 nan 0.000 0.491 117 T N -1.499 113.012 114.554 -0.071 0.000 2.927 117 T HA 0.841 5.192 4.350 0.000 0.000 0.286 117 T C 0.562 175.164 174.700 -0.164 0.000 1.040 117 T CA 0.124 62.107 62.100 -0.195 0.000 1.010 117 T CB 1.262 69.966 68.868 -0.274 0.000 1.177 117 T HN 2.611 nan 8.240 nan 0.000 0.546 118 G N 1.190 109.825 108.800 -0.275 0.000 2.482 118 G HA2 -0.118 3.843 3.960 0.000 0.000 0.214 118 G HA3 -0.118 3.843 3.960 0.000 0.000 0.214 118 G C -0.873 174.004 174.900 -0.038 0.000 1.271 118 G CA -0.654 44.390 45.100 -0.094 0.000 0.944 118 G HN 0.966 nan 8.290 nan 0.000 0.568 119 N N 0.418 119.184 118.700 0.109 0.000 2.488 119 N HA 0.623 5.363 4.740 0.000 0.000 0.274 119 N C -0.100 175.419 175.510 0.015 0.000 1.111 119 N CA 0.095 53.213 53.050 0.113 0.000 0.974 119 N CB 0.739 39.296 38.487 0.117 0.000 1.089 119 N HN 0.573 nan 8.380 nan 0.000 0.465 120 L N 1.763 122.990 121.223 0.007 0.000 2.385 120 L HA 0.517 4.857 4.340 0.000 0.000 0.273 120 L C -0.771 176.082 176.870 -0.028 0.000 0.990 120 L CA -1.085 53.712 54.840 -0.072 0.000 0.821 120 L CB 2.028 43.991 42.059 -0.161 0.000 1.279 120 L HN 0.088 nan 8.230 nan 0.000 0.412 121 V N 3.998 123.880 119.914 -0.053 0.000 2.328 121 V HA 0.307 4.427 4.120 0.000 0.000 0.278 121 V C 0.032 176.111 176.094 -0.024 0.000 1.021 121 V CA -0.612 61.678 62.300 -0.016 0.000 0.838 121 V CB 1.813 33.625 31.823 -0.020 0.000 0.999 121 V HN 0.409 nan 8.190 nan 0.000 0.447 122 V N 8.631 128.558 119.914 0.022 0.000 2.383 122 V HA 0.386 4.506 4.120 0.000 0.000 0.275 122 V C -1.984 174.137 176.094 0.045 0.000 1.036 122 V CA -1.544 60.789 62.300 0.055 0.000 0.889 122 V CB 1.749 33.642 31.823 0.117 0.000 0.985 122 V HN 0.719 nan 8.190 nan 0.000 0.459 123 P HA 0.486 nan 4.420 nan 0.000 0.292 123 P C -1.165 176.155 177.300 0.034 0.000 1.283 123 P CA -0.396 62.716 63.100 0.020 0.000 0.835 123 P CB 2.175 33.883 31.700 0.013 0.000 1.017 124 V N 3.356 123.282 119.914 0.020 0.000 2.789 124 V HA 0.429 4.550 4.120 0.000 0.000 0.311 124 V C -0.035 176.070 176.094 0.018 0.000 1.073 124 V CA -0.756 61.572 62.300 0.045 0.000 0.921 124 V CB 2.501 34.392 31.823 0.114 0.000 1.009 124 V HN 0.290 nan 8.190 nan 0.000 0.426 125 V N 2.585 122.500 119.914 0.001 0.000 2.656 125 V HA 0.890 5.010 4.120 0.000 0.000 0.307 125 V C 0.057 176.020 176.094 -0.218 0.000 1.051 125 V CA -0.548 61.665 62.300 -0.145 0.000 0.893 125 V CB 1.942 33.594 31.823 -0.285 0.000 0.999 125 V HN 1.054 nan 8.190 nan 0.000 0.426 126 A N 3.869 126.589 122.820 -0.167 0.000 2.342 126 A HA 0.924 5.244 4.320 0.000 0.000 0.323 126 A C -1.525 175.824 177.584 -0.392 0.000 1.125 126 A CA -0.411 51.529 52.037 -0.161 0.000 0.785 126 A CB 0.913 19.907 19.000 -0.010 0.000 1.221 126 A HN 0.723 nan 8.150 nan 0.000 0.463 127 Y N 0.198 120.518 120.300 0.033 0.000 2.562 127 Y HA 0.643 5.194 4.550 0.000 0.000 0.343 127 Y C -0.035 175.843 175.900 -0.037 0.000 1.025 127 Y CA -0.973 57.135 58.100 0.012 0.000 1.082 127 Y CB 2.315 40.780 38.460 0.009 0.000 1.264 127 Y HN 0.394 nan 8.280 nan 0.000 0.478 128 V N 1.319 121.316 119.914 0.139 0.000 2.623 128 V HA 0.228 4.348 4.120 0.000 0.000 0.304 128 V C -0.623 175.505 176.094 0.056 0.000 1.054 128 V CA -1.058 61.266 62.300 0.039 0.000 0.882 128 V CB 1.606 33.426 31.823 -0.005 0.000 1.002 128 V HN 0.908 nan 8.190 nan 0.000 0.424 129 D N 3.815 124.229 120.400 0.023 0.000 2.737 129 D HA -0.203 4.437 4.640 0.000 0.000 0.233 129 D C 0.723 177.038 176.300 0.024 0.000 1.155 129 D CA 1.542 55.550 54.000 0.014 0.000 0.667 129 D CB -0.676 40.130 40.800 0.009 0.000 1.060 129 D HN 0.890 nan 8.370 nan 0.000 0.427 130 D N -2.324 118.094 120.400 0.030 0.000 3.046 130 D HA -0.230 4.410 4.640 0.000 0.000 0.210 130 D C -0.044 176.307 176.300 0.085 0.000 1.124 130 D CA 1.360 55.341 54.000 -0.031 0.000 0.986 130 D CB -1.051 39.702 40.800 -0.079 0.000 1.118 130 D HN 0.538 nan 8.370 nan 0.000 0.416 131 K N 1.062 121.580 120.400 0.196 0.000 2.182 131 K HA 0.390 4.710 4.320 0.000 0.000 0.262 131 K C -2.411 174.381 176.600 0.320 0.000 0.957 131 K CA -1.582 54.846 56.287 0.236 0.000 0.842 131 K CB 1.874 34.444 32.500 0.117 0.000 1.099 131 K HN -0.122 nan 8.250 nan 0.000 0.438 132 P HA -0.049 nan 4.420 nan 0.000 0.267 132 P C 0.261 177.571 177.300 0.017 0.000 1.209 132 P CA -0.047 63.054 63.100 0.002 0.000 0.763 132 P CB 0.902 32.596 31.700 -0.009 0.000 0.816 133 V N 0.901 120.818 119.914 0.006 0.000 3.502 133 V HA 0.517 4.637 4.120 0.000 0.000 0.288 133 V C -0.003 176.211 176.094 0.200 0.000 1.461 133 V CA -0.012 62.343 62.300 0.090 0.000 1.029 133 V CB -0.644 31.231 31.823 0.087 0.000 0.843 133 V HN 0.420 nan 8.190 nan 0.000 0.438 134 F N 0.509 120.416 119.950 -0.071 0.000 2.690 134 F HA 0.767 5.295 4.527 0.000 0.000 0.311 134 F C -1.120 174.607 175.800 -0.121 0.000 1.111 134 F CA -0.800 57.173 58.000 -0.045 0.000 1.003 134 F CB 1.384 40.404 39.000 0.033 0.000 1.283 134 F HN -0.090 nan 8.300 nan 0.000 0.442 135 R N 3.453 123.497 120.500 -0.760 0.000 2.725 135 R HA 0.929 5.269 4.340 0.000 0.000 0.277 135 R C -1.624 174.104 176.300 -0.955 0.000 0.987 135 R CA -1.264 54.463 56.100 -0.622 0.000 0.901 135 R CB 2.253 32.358 30.300 -0.325 0.000 1.207 135 R HN 0.825 nan 8.270 nan 0.000 0.463 136 A N 1.489 124.002 122.820 -0.511 0.000 2.539 136 A HA 0.576 4.896 4.320 0.000 0.000 0.296 136 A C -1.461 176.046 177.584 -0.129 0.000 1.073 136 A CA -0.707 51.129 52.037 -0.334 0.000 0.700 136 A CB 1.973 20.896 19.000 -0.129 0.000 1.296 136 A HN 0.700 nan 8.150 nan 0.000 0.405 137 E N 0.920 121.068 120.200 -0.087 0.000 2.216 137 E HA 0.499 4.849 4.350 0.000 0.000 0.260 137 E C -1.474 175.133 176.600 0.011 0.000 0.880 137 E CA -0.214 56.168 56.400 -0.030 0.000 0.765 137 E CB 1.970 31.646 29.700 -0.040 0.000 1.174 137 E HN 0.550 nan 8.360 nan 0.000 0.417 138 I N 2.427 123.027 120.570 0.050 0.000 2.362 138 I HA 0.222 4.392 4.170 0.000 0.000 0.289 138 I C -0.108 176.065 176.117 0.093 0.000 0.994 138 I CA -0.482 60.871 61.300 0.088 0.000 1.158 138 I CB 1.903 39.980 38.000 0.128 0.000 1.315 138 I HN 0.321 nan 8.210 nan 0.000 0.451 139 T N 7.461 122.074 114.554 0.097 0.000 2.743 139 T HA 0.448 4.799 4.350 0.000 0.000 0.293 139 T C 0.015 174.811 174.700 0.161 0.000 0.945 139 T CA -0.453 61.709 62.100 0.103 0.000 1.030 139 T CB 0.455 69.371 68.868 0.081 0.000 0.912 139 T HN 0.267 nan 8.240 nan 0.000 0.483 140 M N 3.526 123.234 119.600 0.180 0.000 2.336 140 M HA 0.346 4.826 4.480 0.000 0.000 0.342 140 M C -0.752 175.703 176.300 0.258 0.000 1.128 140 M CA -1.117 54.344 55.300 0.267 0.000 1.016 140 M CB 1.358 34.126 32.600 0.280 0.000 1.665 140 M HN 0.623 nan 8.290 nan 0.000 0.445 141 Y N 2.673 123.072 120.300 0.164 0.000 2.335 141 Y HA 0.574 5.124 4.550 0.000 0.000 0.339 141 Y C -1.098 174.890 175.900 0.147 0.000 0.987 141 Y CA -0.796 57.369 58.100 0.109 0.000 1.140 141 Y CB 0.925 39.427 38.460 0.071 0.000 1.173 141 Y HN 0.429 nan 8.280 nan 0.000 0.486 142 V N 6.644 126.279 119.914 -0.465 0.000 2.459 142 V HA 0.631 4.751 4.120 0.000 0.000 0.295 142 V C -0.512 175.206 176.094 -0.627 0.000 1.029 142 V CA -0.330 61.789 62.300 -0.300 0.000 0.874 142 V CB 1.288 33.066 31.823 -0.075 0.000 0.985 142 V HN 0.890 nan 8.190 nan 0.000 0.438 143 S N 3.771 119.224 115.700 -0.412 0.000 2.661 143 S HA 0.607 5.077 4.470 0.000 0.000 0.285 143 S C -1.080 173.357 174.600 -0.271 0.000 1.138 143 S CA -1.123 56.856 58.200 -0.368 0.000 0.855 143 S CB 1.878 64.975 63.200 -0.172 0.000 1.136 143 S HN 0.588 nan 8.310 nan 0.000 0.484 144 Q N 0.792 120.465 119.800 -0.212 0.000 2.314 144 Q HA 0.525 4.865 4.340 0.000 0.000 0.258 144 Q C 0.516 176.528 176.000 0.021 0.000 0.954 144 Q CA -0.320 55.439 55.803 -0.073 0.000 0.890 144 Q CB 0.913 29.639 28.738 -0.019 0.000 1.210 144 Q HN 0.858 nan 8.270 nan 0.000 0.410 145 A N 0.000 122.869 122.820 0.082 0.000 2.254 145 A HA 0.000 4.320 4.320 0.000 0.000 0.244 145 A CA 0.000 52.075 52.037 0.064 0.000 0.836 145 A CB 0.000 19.046 19.000 0.077 0.000 0.831 145 A HN 0.000 nan 8.150 nan 0.000 0.486