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 3hyq_1_A DATA FIRST_RESID 31 DATA SEQUENCE LHLAFSCWLF NEDGQLLVTR RSLSKKAWPG VWTNSVCGHP QQGETTEEAI DATA SEQUENCE IRRCRFELGV EITDLTPVYP HFSYRATDPN GIVENEVCPV FAARATSVLQ DATA SEQUENCE VNSEEVXDYQ WSEFKSVWKS LLATPWAFSP WXVXQASDEQ ARERLLNYCQ DATA SEQUENCE R 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.718 176.870 -0.254 0.000 1.165 31 L CA 0.000 54.686 54.840 -0.256 0.000 0.813 31 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 32 H N 0.764 119.853 119.070 0.032 0.000 2.826 32 H HA -0.051 4.506 4.556 0.002 0.000 0.306 32 H C -0.473 174.906 175.328 0.084 0.000 1.235 32 H CA 0.815 56.893 56.048 0.050 0.000 1.150 32 H CB -2.037 27.743 29.762 0.029 0.000 1.409 32 H HN 0.266 nan 8.280 nan 0.000 0.420 33 L N -0.315 121.013 121.223 0.174 0.000 2.362 33 L HA 0.819 5.161 4.340 0.002 0.000 0.275 33 L C 0.516 177.529 176.870 0.238 0.000 0.998 33 L CA -0.408 54.540 54.840 0.180 0.000 0.820 33 L CB 2.209 44.355 42.059 0.145 0.000 1.270 33 L HN 0.342 nan 8.230 nan 0.000 0.415 34 A N 2.636 125.536 122.820 0.133 0.000 2.552 34 A HA 0.981 5.302 4.320 0.002 0.000 0.288 34 A C -1.509 176.098 177.584 0.038 0.000 1.193 34 A CA -0.438 51.535 52.037 -0.107 0.000 0.713 34 A CB 2.056 20.867 19.000 -0.314 0.000 1.305 34 A HN 0.620 nan 8.150 nan 0.000 0.424 35 F N -2.101 117.778 119.950 -0.119 0.000 2.668 35 F HA 0.846 5.377 4.527 0.006 0.000 0.309 35 F C -0.713 175.082 175.800 -0.008 0.000 1.117 35 F CA -0.815 57.200 58.000 0.025 0.000 0.951 35 F CB 1.353 40.372 39.000 0.031 0.000 1.323 35 F HN 0.398 nan 8.300 nan 0.000 0.451 36 S N 1.427 117.357 115.700 0.384 0.000 2.571 36 S HA 0.629 5.100 4.470 0.002 0.000 0.284 36 S C -1.634 173.275 174.600 0.515 0.000 1.128 36 S CA -0.607 57.773 58.200 0.301 0.000 0.970 36 S CB 1.516 64.853 63.200 0.228 0.000 1.039 36 S HN 0.993 nan 8.310 nan 0.000 0.485 37 C N 4.317 123.870 119.300 0.420 0.000 2.498 37 C HA 0.804 5.265 4.460 0.002 0.000 0.316 37 C C -1.786 173.368 174.990 0.274 0.000 1.209 37 C CA -0.705 58.561 59.018 0.414 0.000 1.518 37 C CB 0.073 27.983 27.740 0.284 0.000 2.147 37 C HN 0.925 nan 8.230 nan 0.000 0.483 38 W N 5.986 127.340 121.300 0.090 0.000 2.361 38 W HA 0.674 5.334 4.660 0.001 0.000 0.314 38 W C -0.482 176.022 176.519 -0.025 0.000 1.041 38 W CA -0.585 56.758 57.345 -0.004 0.000 1.241 38 W CB 0.806 30.297 29.460 0.050 0.000 1.279 38 W HN 0.438 nan 8.180 nan 0.000 0.436 39 L N 4.009 125.244 121.223 0.019 0.000 2.309 39 L HA 0.607 4.948 4.340 0.002 0.000 0.282 39 L C -0.667 176.249 176.870 0.078 0.000 1.036 39 L CA -0.775 54.143 54.840 0.131 0.000 0.806 39 L CB 0.772 42.884 42.059 0.088 0.000 1.220 39 L HN 0.178 nan 8.230 nan 0.000 0.429 40 F N 0.968 121.169 119.950 0.418 0.000 2.561 40 F HA 0.402 4.931 4.527 0.003 0.000 0.321 40 F C 0.462 176.471 175.800 0.347 0.000 1.065 40 F CA -0.782 57.503 58.000 0.474 0.000 0.934 40 F CB 1.624 40.868 39.000 0.408 0.000 1.215 40 F HN 0.511 nan 8.300 nan 0.000 0.471 41 N N 0.110 118.978 118.700 0.279 0.000 2.538 41 N HA 0.217 4.958 4.740 0.002 0.000 0.292 41 N C 0.432 175.929 175.510 -0.022 0.000 1.262 41 N CA -0.521 52.436 53.050 -0.155 0.000 0.976 41 N CB 1.005 38.919 38.487 -0.956 0.000 1.161 41 N HN 0.812 nan 8.380 nan 0.000 0.598 42 E N -0.660 119.482 120.200 -0.097 0.000 2.268 42 E HA -0.183 4.169 4.350 0.002 0.000 0.195 42 E C 0.043 176.614 176.600 -0.048 0.000 0.995 42 E CA 1.133 57.500 56.400 -0.054 0.000 0.836 42 E CB -0.198 29.465 29.700 -0.062 0.000 0.763 42 E HN 0.505 nan 8.360 nan 0.000 0.491 43 D N 0.232 120.592 120.400 -0.068 0.000 2.349 43 D HA 0.082 4.723 4.640 0.002 0.000 0.224 43 D C 1.094 177.416 176.300 0.037 0.000 1.029 43 D CA 0.943 54.925 54.000 -0.031 0.000 0.879 43 D CB 0.583 41.349 40.800 -0.057 0.000 0.906 43 D HN 0.437 nan 8.370 nan 0.000 0.528 44 G N 0.845 109.700 108.800 0.091 0.000 2.143 44 G HA2 -0.306 3.655 3.960 0.002 0.000 0.249 44 G HA3 -0.306 3.655 3.960 0.002 0.000 0.249 44 G C 0.250 175.385 174.900 0.391 0.000 0.981 44 G CA -0.132 45.090 45.100 0.203 0.000 0.665 44 G HN 0.366 nan 8.290 nan 0.000 0.528 45 Q N -0.759 119.235 119.800 0.325 0.000 2.306 45 Q HA 0.644 4.985 4.340 0.002 0.000 0.241 45 Q C 0.127 176.456 176.000 0.549 0.000 0.948 45 Q CA -0.718 55.331 55.803 0.411 0.000 0.886 45 Q CB 1.709 30.647 28.738 0.332 0.000 1.227 45 Q HN 0.376 nan 8.270 nan 0.000 0.457 46 L N 2.473 123.916 121.223 0.366 0.000 2.312 46 L HA 0.325 4.666 4.340 0.002 0.000 0.281 46 L C -1.260 175.648 176.870 0.063 0.000 1.070 46 L CA -0.486 54.338 54.840 -0.027 0.000 0.805 46 L CB 0.932 42.971 42.059 -0.032 0.000 1.174 46 L HN 0.520 nan 8.230 nan 0.000 0.434 47 L N 6.376 127.453 121.223 -0.243 0.000 2.295 47 L HA 0.419 4.760 4.340 0.002 0.000 0.288 47 L C -0.802 175.857 176.870 -0.351 0.000 1.079 47 L CA 0.187 54.637 54.840 -0.651 0.000 0.830 47 L CB 0.710 42.125 42.059 -1.074 0.000 1.200 47 L HN 0.445 nan 8.230 nan 0.000 0.438 48 V N 4.212 124.017 119.914 -0.182 0.000 2.439 48 V HA 0.559 4.680 4.120 0.002 0.000 0.282 48 V C 0.515 176.693 176.094 0.141 0.000 1.039 48 V CA -0.299 61.979 62.300 -0.036 0.000 0.913 48 V CB 1.426 33.275 31.823 0.043 0.000 0.983 48 V HN 0.880 nan 8.190 nan 0.000 0.460 49 T N 2.501 117.104 114.554 0.081 0.000 2.940 49 T HA 0.661 5.012 4.350 0.002 0.000 0.288 49 T C -0.468 174.139 174.700 -0.156 0.000 1.033 49 T CA -0.931 61.175 62.100 0.010 0.000 1.033 49 T CB 1.938 70.748 68.868 -0.096 0.000 1.079 49 T HN 0.593 nan 8.240 nan 0.000 0.496 50 R N 1.119 121.299 120.500 -0.534 0.000 2.360 50 R HA 0.386 4.728 4.340 0.002 0.000 0.318 50 R C -0.121 175.920 176.300 -0.431 0.000 0.950 50 R CA -0.737 54.836 56.100 -0.879 0.000 0.837 50 R CB 0.804 30.114 30.300 -1.651 0.000 1.165 50 R HN 0.674 nan 8.270 nan 0.000 0.458 51 R N 1.707 122.048 120.500 -0.266 0.000 2.640 51 R HA -0.021 4.320 4.340 0.002 0.000 0.270 51 R C 0.346 176.570 176.300 -0.127 0.000 1.024 51 R CA 0.294 56.324 56.100 -0.117 0.000 1.085 51 R CB 0.660 30.967 30.300 0.012 0.000 0.963 51 R HN 0.501 nan 8.270 nan 0.000 0.426 52 S N 1.768 117.419 115.700 -0.083 0.000 2.566 52 S HA -0.007 4.464 4.470 0.002 0.000 0.280 52 S C 1.554 176.125 174.600 -0.047 0.000 1.343 52 S CA -0.513 57.644 58.200 -0.072 0.000 1.036 52 S CB 0.458 63.629 63.200 -0.049 0.000 0.866 52 S HN 0.546 nan 8.310 nan 0.000 0.526 53 L N 3.213 124.406 121.223 -0.049 0.000 2.362 53 L HA -0.036 4.305 4.340 0.002 0.000 0.219 53 L C 2.354 179.214 176.870 -0.016 0.000 1.134 53 L CA 1.109 55.929 54.840 -0.032 0.000 0.807 53 L CB -0.559 41.479 42.059 -0.034 0.000 0.927 53 L HN 0.825 nan 8.230 nan 0.000 0.447 54 S N -2.176 113.517 115.700 -0.013 0.000 2.593 54 S HA 0.075 4.546 4.470 0.002 0.000 0.217 54 S C 0.776 175.383 174.600 0.012 0.000 0.966 54 S CA -0.377 57.822 58.200 -0.002 0.000 0.914 54 S CB -0.092 63.108 63.200 -0.001 0.000 0.776 54 S HN 0.072 nan 8.310 nan 0.000 0.523 55 K N 2.522 122.933 120.400 0.019 0.000 2.401 55 K HA 0.203 4.524 4.320 0.002 0.000 0.278 55 K C 0.805 177.426 176.600 0.035 0.000 1.018 55 K CA 0.045 56.357 56.287 0.042 0.000 0.981 55 K CB 0.574 33.117 32.500 0.071 0.000 0.933 55 K HN 0.320 nan 8.250 nan 0.000 0.477 56 K N 0.831 121.252 120.400 0.034 0.000 2.097 56 K HA -0.082 4.240 4.320 0.002 0.000 0.206 56 K C 0.693 177.296 176.600 0.005 0.000 1.049 56 K CA 1.147 57.442 56.287 0.013 0.000 0.933 56 K CB 0.131 32.638 32.500 0.011 0.000 0.717 56 K HN 0.599 nan 8.250 nan 0.000 0.442 57 A N 0.376 123.231 122.820 0.059 0.000 2.318 57 A HA 0.386 4.708 4.320 0.002 0.000 0.324 57 A C -1.092 176.630 177.584 0.230 0.000 1.170 57 A CA -0.607 51.474 52.037 0.073 0.000 0.810 57 A CB -0.136 18.981 19.000 0.195 0.000 1.198 57 A HN 0.472 nan 8.150 nan 0.000 0.484 58 W N 0.494 121.871 121.300 0.130 0.000 6.351 58 W HA -0.148 4.513 4.660 0.003 0.000 0.403 58 W C -2.059 174.500 176.519 0.067 0.000 1.540 58 W CA 0.308 57.735 57.345 0.137 0.000 1.055 58 W CB -2.034 27.595 29.460 0.282 0.000 2.721 58 W HN 0.587 nan 8.180 nan 0.000 1.542 59 P HA 0.217 nan 4.420 nan 0.000 0.269 59 P C 1.138 178.461 177.300 0.039 0.000 1.209 59 P CA 1.609 64.749 63.100 0.068 0.000 0.776 59 P CB 1.064 32.774 31.700 0.017 0.000 0.876 60 G N 0.861 109.640 108.800 -0.035 0.000 2.155 60 G HA2 -0.193 3.768 3.960 0.002 0.000 0.257 60 G HA3 -0.193 3.768 3.960 0.002 0.000 0.257 60 G C -0.057 174.754 174.900 -0.148 0.000 0.983 60 G CA -0.024 45.011 45.100 -0.108 0.000 0.676 60 G HN 0.540 nan 8.290 nan 0.000 0.528 61 V N -0.054 119.805 119.914 -0.093 0.000 2.472 61 V HA 0.628 4.750 4.120 0.002 0.000 0.290 61 V C 0.436 176.414 176.094 -0.192 0.000 1.037 61 V CA -0.905 61.353 62.300 -0.069 0.000 0.908 61 V CB 1.223 33.097 31.823 0.085 0.000 0.985 61 V HN 0.296 nan 8.190 nan 0.000 0.454 62 W N 2.877 124.107 121.300 -0.116 0.000 2.238 62 W HA 0.554 5.215 4.660 0.001 0.000 0.321 62 W C 0.671 177.132 176.519 -0.097 0.000 1.293 62 W CA 0.518 57.808 57.345 -0.092 0.000 1.204 62 W CB 1.158 30.549 29.460 -0.115 0.000 1.167 62 W HN 0.622 nan 8.180 nan 0.000 0.553 63 T N 2.478 117.097 114.554 0.109 0.000 2.711 63 T HA 0.192 4.543 4.350 0.002 0.000 0.302 63 T C -0.316 174.228 174.700 -0.259 0.000 1.373 63 T CA -1.001 60.995 62.100 -0.174 0.000 1.000 63 T CB 0.498 69.216 68.868 -0.250 0.000 1.483 63 T HN 0.492 nan 8.240 nan 0.000 0.499 64 N N 1.197 119.594 118.700 -0.506 0.000 2.317 64 N HA 0.109 4.850 4.740 0.002 0.000 0.245 64 N C 1.065 176.310 175.510 -0.441 0.000 1.294 64 N CA 0.029 52.590 53.050 -0.815 0.000 0.924 64 N CB 0.356 37.860 38.487 -1.639 0.000 1.186 64 N HN 0.503 nan 8.380 nan 0.000 0.495 65 S N -0.643 114.797 115.700 -0.434 0.000 2.365 65 S HA -0.052 4.419 4.470 0.002 0.000 0.225 65 S C 0.778 175.300 174.600 -0.129 0.000 1.039 65 S CA 0.829 58.883 58.200 -0.243 0.000 1.033 65 S CB -0.103 62.977 63.200 -0.200 0.000 0.887 65 S HN 0.518 nan 8.310 nan 0.000 0.447 66 V N -0.697 119.179 119.914 -0.063 0.000 3.012 66 V HA 0.550 4.671 4.120 0.002 0.000 0.307 66 V C -1.065 175.035 176.094 0.011 0.000 1.166 66 V CA -1.014 61.299 62.300 0.022 0.000 0.974 66 V CB 1.836 33.733 31.823 0.122 0.000 1.040 66 V HN 0.418 nan 8.190 nan 0.000 0.428 67 C N 2.810 122.022 119.300 -0.146 0.000 2.811 67 C HA 0.958 5.419 4.460 0.002 0.000 0.352 67 C C 0.255 174.754 174.990 -0.818 0.000 1.098 67 C CA 0.642 59.353 59.018 -0.512 0.000 1.295 67 C CB 0.502 27.953 27.740 -0.481 0.000 1.758 67 C HN 1.396 nan 8.230 nan 0.000 0.488 68 G N 3.741 111.572 108.800 -1.616 0.000 2.650 68 G HA2 0.678 4.639 3.960 0.002 0.000 0.310 68 G HA3 0.678 4.639 3.960 0.002 0.000 0.310 68 G C -1.912 172.181 174.900 -1.346 0.000 1.270 68 G CA -0.313 44.053 45.100 -1.225 0.000 0.810 68 G HN 0.826 nan 8.290 nan 0.000 0.493 69 H N 0.156 119.109 119.070 -0.197 0.000 2.806 69 H HA 0.442 4.999 4.556 0.002 0.000 0.367 69 H C -2.370 173.080 175.328 0.204 0.000 1.136 69 H CA -1.054 55.014 56.048 0.033 0.000 1.178 69 H CB 2.520 32.265 29.762 -0.029 0.000 1.718 69 H HN 0.402 nan 8.280 nan 0.000 0.540 70 P HA 0.069 nan 4.420 nan 0.000 0.274 70 P C -0.400 176.968 177.300 0.112 0.000 1.231 70 P CA -0.353 62.853 63.100 0.177 0.000 0.790 70 P CB 1.725 33.499 31.700 0.124 0.000 0.951 71 Q N 0.520 120.356 119.800 0.060 0.000 2.364 71 Q HA 0.250 4.591 4.340 0.002 0.000 0.204 71 Q C 0.094 176.100 176.000 0.010 0.000 1.002 71 Q CA -1.010 54.808 55.803 0.026 0.000 1.012 71 Q CB 0.037 28.778 28.738 0.005 0.000 1.188 71 Q HN 0.409 nan 8.270 nan 0.000 0.522 72 Q N 0.437 120.235 119.800 -0.004 0.000 2.262 72 Q HA 0.048 4.389 4.340 0.002 0.000 0.298 72 Q C 0.431 176.428 176.000 -0.005 0.000 1.083 72 Q CA 1.192 56.991 55.803 -0.007 0.000 0.962 72 Q CB -0.425 28.306 28.738 -0.013 0.000 1.104 72 Q HN 0.960 nan 8.270 nan 0.000 0.376 73 G N 2.751 111.550 108.800 -0.001 0.000 2.356 73 G HA2 -0.338 3.623 3.960 0.002 0.000 0.296 73 G HA3 -0.338 3.623 3.960 0.002 0.000 0.296 73 G C -0.260 174.637 174.900 -0.005 0.000 1.022 73 G CA 0.812 45.911 45.100 -0.002 0.000 0.961 73 G HN 0.818 nan 8.290 nan 0.000 0.510 74 E N 0.261 120.459 120.200 -0.003 0.000 2.183 74 E HA 0.564 4.915 4.350 0.002 0.000 0.271 74 E C 1.058 177.648 176.600 -0.017 0.000 0.919 74 E CA -0.171 56.221 56.400 -0.014 0.000 0.781 74 E CB 1.027 30.719 29.700 -0.013 0.000 1.140 74 E HN 0.345 nan 8.360 nan 0.000 0.402 75 T N 0.955 115.487 114.554 -0.037 0.000 2.813 75 T HA 0.068 4.419 4.350 0.002 0.000 0.297 75 T C 1.208 175.852 174.700 -0.093 0.000 1.036 75 T CA -0.243 61.829 62.100 -0.046 0.000 1.044 75 T CB 1.182 70.018 68.868 -0.055 0.000 0.993 75 T HN 0.436 nan 8.240 nan 0.000 0.535 76 T N 0.932 115.428 114.554 -0.096 0.000 2.684 76 T HA -0.109 4.242 4.350 0.002 0.000 0.267 76 T C 1.827 176.258 174.700 -0.447 0.000 1.036 76 T CA 1.769 63.749 62.100 -0.200 0.000 1.148 76 T CB -0.347 68.465 68.868 -0.094 0.000 0.863 76 T HN 0.751 nan 8.240 nan 0.000 0.436 77 E N 0.855 120.817 120.200 -0.396 0.000 2.150 77 E HA -0.127 4.224 4.350 0.002 0.000 0.193 77 E C 2.316 178.720 176.600 -0.326 0.000 0.985 77 E CA 0.871 57.004 56.400 -0.444 0.000 0.814 77 E CB -0.113 29.403 29.700 -0.307 0.000 0.752 77 E HN 0.601 nan 8.360 nan 0.000 0.466 78 E N 0.825 120.890 120.200 -0.225 0.000 2.077 78 E HA -0.181 4.170 4.350 0.002 0.000 0.193 78 E C 2.084 178.565 176.600 -0.199 0.000 0.989 78 E CA 1.018 57.319 56.400 -0.164 0.000 0.800 78 E CB -0.098 29.541 29.700 -0.102 0.000 0.746 78 E HN 0.226 nan 8.360 nan 0.000 0.452 79 A N 0.946 123.611 122.820 -0.259 0.000 1.902 79 A HA -0.175 4.146 4.320 0.002 0.000 0.217 79 A C 2.157 179.457 177.584 -0.473 0.000 1.181 79 A CA 1.082 52.962 52.037 -0.261 0.000 0.623 79 A CB -0.564 18.332 19.000 -0.174 0.000 0.818 79 A HN 0.148 nan 8.150 nan 0.000 0.443 80 I N -0.406 119.663 120.570 -0.835 0.000 2.142 80 I HA -0.268 3.903 4.170 0.002 0.000 0.240 80 I C 2.321 178.270 176.117 -0.280 0.000 1.078 80 I CA 1.430 62.277 61.300 -0.755 0.000 1.343 80 I CB -0.372 37.171 38.000 -0.762 0.000 1.046 80 I HN 0.293 nan 8.210 nan 0.000 0.405 81 I N 0.416 120.849 120.570 -0.229 0.000 2.208 81 I HA -0.344 3.827 4.170 0.002 0.000 0.245 81 I C 2.815 178.904 176.117 -0.046 0.000 1.097 81 I CA 1.466 62.703 61.300 -0.105 0.000 1.363 81 I CB -0.415 37.529 38.000 -0.094 0.000 1.051 81 I HN 0.218 nan 8.210 nan 0.000 0.413 82 R N 0.714 121.182 120.500 -0.054 0.000 2.073 82 R HA -0.150 4.192 4.340 0.002 0.000 0.234 82 R C 2.432 178.781 176.300 0.082 0.000 1.134 82 R CA 1.310 57.413 56.100 0.005 0.000 0.952 82 R CB -0.019 30.271 30.300 -0.017 0.000 0.850 82 R HN 0.150 nan 8.270 nan 0.000 0.433 83 R N 0.011 120.573 120.500 0.102 0.000 2.119 83 R HA -0.021 4.320 4.340 0.002 0.000 0.222 83 R C 2.280 178.678 176.300 0.162 0.000 1.088 83 R CA 0.903 57.126 56.100 0.205 0.000 0.984 83 R CB -1.056 29.433 30.300 0.314 0.000 0.884 83 R HN 0.353 nan 8.270 nan 0.000 0.447 84 C N 0.209 119.564 119.300 0.092 0.000 2.446 84 C HA -0.013 4.448 4.460 0.002 0.000 0.277 84 C C 2.784 177.808 174.990 0.057 0.000 1.275 84 C CA 0.467 59.520 59.018 0.059 0.000 1.727 84 C CB -0.728 27.033 27.740 0.035 0.000 2.010 84 C HN 0.473 nan 8.230 nan 0.000 0.486 85 R N -0.434 120.111 120.500 0.076 0.000 2.075 85 R HA -0.140 4.201 4.340 0.002 0.000 0.232 85 R C 2.105 178.481 176.300 0.125 0.000 1.126 85 R CA 1.702 57.851 56.100 0.082 0.000 0.963 85 R CB -0.441 29.908 30.300 0.081 0.000 0.858 85 R HN 0.518 nan 8.270 nan 0.000 0.435 86 F N 1.472 121.426 119.950 0.007 0.000 2.187 86 F HA 0.001 4.529 4.527 0.001 0.000 0.295 86 F C 1.704 177.507 175.800 0.004 0.000 1.091 86 F CA 1.430 59.436 58.000 0.009 0.000 1.308 86 F CB 0.039 39.048 39.000 0.016 0.000 1.030 86 F HN 0.025 nan 8.300 nan 0.000 0.487 87 E N -0.109 120.060 120.200 -0.052 0.000 2.112 87 E HA -0.040 4.312 4.350 0.002 0.000 0.190 87 E C 1.848 178.347 176.600 -0.169 0.000 0.979 87 E CA 1.214 57.507 56.400 -0.178 0.000 0.814 87 E CB 0.009 29.692 29.700 -0.027 0.000 0.762 87 E HN 0.409 nan 8.360 nan 0.000 0.460 88 L N -1.130 120.031 121.223 -0.103 0.000 2.817 88 L HA 0.317 4.658 4.340 0.002 0.000 0.248 88 L C 1.178 178.000 176.870 -0.081 0.000 1.133 88 L CA 0.149 54.920 54.840 -0.116 0.000 0.935 88 L CB 0.716 42.704 42.059 -0.118 0.000 1.266 88 L HN 0.214 nan 8.230 nan 0.000 0.535 89 G N 1.407 110.176 108.800 -0.051 0.000 2.179 89 G HA2 -0.263 3.698 3.960 0.002 0.000 0.257 89 G HA3 -0.263 3.698 3.960 0.002 0.000 0.257 89 G C -0.073 174.831 174.900 0.007 0.000 1.010 89 G CA 0.566 45.655 45.100 -0.018 0.000 0.736 89 G HN 0.190 nan 8.290 nan 0.000 0.513 90 V N -0.289 119.634 119.914 0.014 0.000 2.715 90 V HA 0.727 4.848 4.120 0.002 0.000 0.310 90 V C -0.318 175.802 176.094 0.044 0.000 1.054 90 V CA -1.062 61.260 62.300 0.036 0.000 0.928 90 V CB 1.884 33.736 31.823 0.048 0.000 1.007 90 V HN 0.251 nan 8.190 nan 0.000 0.437 91 E N 4.932 125.162 120.200 0.050 0.000 2.283 91 E HA 0.533 4.885 4.350 0.002 0.000 0.271 91 E C -0.474 176.163 176.600 0.062 0.000 1.031 91 E CA -0.178 56.250 56.400 0.046 0.000 0.868 91 E CB 2.054 31.777 29.700 0.039 0.000 1.094 91 E HN 0.739 nan 8.360 nan 0.000 0.401 92 I N -2.415 118.188 120.570 0.055 0.000 3.042 92 I HA 0.717 4.888 4.170 0.002 0.000 0.310 92 I C -0.279 175.879 176.117 0.068 0.000 1.117 92 I CA -0.624 60.722 61.300 0.078 0.000 1.003 92 I CB 2.638 40.684 38.000 0.076 0.000 1.228 92 I HN 0.302 nan 8.210 nan 0.000 0.443 93 T N 0.395 115.007 114.554 0.097 0.000 2.787 93 T HA 0.360 4.711 4.350 0.002 0.000 0.297 93 T C -0.827 173.953 174.700 0.133 0.000 1.221 93 T CA 0.251 62.402 62.100 0.086 0.000 1.006 93 T CB 1.318 70.225 68.868 0.065 0.000 1.328 93 T HN 1.038 nan 8.240 nan 0.000 0.509 94 D N 0.867 121.336 120.400 0.115 0.000 2.723 94 D HA -0.139 4.502 4.640 0.002 0.000 0.236 94 D C -0.263 176.177 176.300 0.233 0.000 1.138 94 D CA 0.513 54.608 54.000 0.158 0.000 0.676 94 D CB -1.538 39.357 40.800 0.159 0.000 1.069 94 D HN 0.508 nan 8.370 nan 0.000 0.430 95 L N 0.516 121.835 121.223 0.160 0.000 2.584 95 L HA 0.134 4.475 4.340 0.002 0.000 0.272 95 L C 0.743 177.761 176.870 0.247 0.000 1.195 95 L CA 0.809 55.750 54.840 0.169 0.000 0.920 95 L CB 0.514 42.602 42.059 0.047 0.000 1.173 95 L HN 0.075 nan 8.230 nan 0.000 0.489 96 T N 4.401 119.127 114.554 0.287 0.000 2.928 96 T HA 0.359 4.710 4.350 0.002 0.000 0.296 96 T C -2.574 172.174 174.700 0.081 0.000 1.000 96 T CA -1.347 60.877 62.100 0.207 0.000 0.989 96 T CB 2.055 71.056 68.868 0.221 0.000 1.005 96 T HN 0.227 nan 8.240 nan 0.000 0.442 97 P HA 0.156 nan 4.420 nan 0.000 0.267 97 P C 0.757 177.868 177.300 -0.316 0.000 1.205 97 P CA -0.264 62.520 63.100 -0.526 0.000 0.765 97 P CB 0.634 32.084 31.700 -0.416 0.000 0.828 98 V N 0.004 119.717 119.914 -0.336 0.000 3.548 98 V HA 0.337 4.458 4.120 0.002 0.000 0.279 98 V C -0.285 175.725 176.094 -0.139 0.000 1.446 98 V CA 0.491 62.653 62.300 -0.229 0.000 1.023 98 V CB -0.323 31.343 31.823 -0.262 0.000 0.820 98 V HN 0.391 nan 8.190 nan 0.000 0.438 99 Y N 2.020 122.147 120.300 -0.288 0.000 2.583 99 Y HA 0.553 5.104 4.550 0.000 0.000 0.303 99 Y C -2.947 172.862 175.900 -0.152 0.000 1.108 99 Y CA -2.892 55.102 58.100 -0.177 0.000 1.252 99 Y CB 1.420 39.803 38.460 -0.129 0.000 1.114 99 Y HN 0.112 nan 8.280 nan 0.000 0.594 100 P HA -0.059 nan 4.420 nan 0.000 0.221 100 P C 0.952 178.205 177.300 -0.079 0.000 1.150 100 P CA 1.568 64.549 63.100 -0.198 0.000 0.800 100 P CB 0.330 31.799 31.700 -0.386 0.000 0.787 101 H N -2.354 116.832 119.070 0.193 0.000 2.539 101 H HA 0.178 4.737 4.556 0.004 0.000 0.269 101 H C 0.363 175.712 175.328 0.034 0.000 0.980 101 H CA -0.865 55.269 56.048 0.142 0.000 1.152 101 H CB -0.805 29.074 29.762 0.195 0.000 1.407 101 H HN 0.132 nan 8.280 nan 0.000 0.564 102 F N 1.891 121.652 119.950 -0.314 0.000 2.529 102 F HA 0.234 4.762 4.527 0.001 0.000 0.365 102 F C 0.165 175.858 175.800 -0.178 0.000 1.102 102 F CA -0.117 57.512 58.000 -0.618 0.000 1.271 102 F CB 0.689 39.024 39.000 -1.109 0.000 1.120 102 F HN -0.246 nan 8.300 nan 0.000 0.579 103 S N 5.243 120.328 115.700 -1.025 0.000 2.536 103 S HA 0.343 4.815 4.470 0.002 0.000 0.287 103 S C -1.889 172.131 174.600 -0.967 0.000 1.101 103 S CA -0.428 57.354 58.200 -0.697 0.000 0.950 103 S CB 1.173 64.187 63.200 -0.310 0.000 1.056 103 S HN 0.544 nan 8.310 nan 0.000 0.481 104 Y N 3.376 123.296 120.300 -0.634 0.000 2.342 104 Y HA 0.549 5.100 4.550 0.002 0.000 0.338 104 Y C -0.051 175.771 175.900 -0.130 0.000 0.965 104 Y CA -0.727 57.169 58.100 -0.340 0.000 1.159 104 Y CB 0.575 38.981 38.460 -0.090 0.000 1.157 104 Y HN 0.471 nan 8.280 nan 0.000 0.486 105 R N 4.915 125.066 120.500 -0.582 0.000 2.343 105 R HA 0.765 5.106 4.340 0.002 0.000 0.320 105 R C -1.639 174.334 176.300 -0.545 0.000 0.956 105 R CA -0.434 55.410 56.100 -0.426 0.000 0.836 105 R CB 0.975 31.140 30.300 -0.225 0.000 1.151 105 R HN 0.823 nan 8.270 nan 0.000 0.450 106 A N 2.815 125.407 122.820 -0.381 0.000 2.343 106 A HA 0.545 4.867 4.320 0.002 0.000 0.316 106 A C -0.399 177.159 177.584 -0.044 0.000 1.104 106 A CA -0.602 51.323 52.037 -0.187 0.000 0.768 106 A CB 1.381 20.370 19.000 -0.018 0.000 1.213 106 A HN 0.709 nan 8.150 nan 0.000 0.456 107 T N -0.183 114.376 114.554 0.008 0.000 2.829 107 T HA 0.621 4.972 4.350 0.002 0.000 0.280 107 T C -0.429 174.298 174.700 0.045 0.000 0.999 107 T CA -0.588 61.523 62.100 0.019 0.000 0.983 107 T CB 1.312 70.185 68.868 0.010 0.000 0.968 107 T HN 0.726 nan 8.240 nan 0.000 0.446 108 D N 2.083 122.503 120.400 0.032 0.000 2.411 108 D HA 0.336 4.977 4.640 0.002 0.000 0.251 108 D C -1.675 174.637 176.300 0.021 0.000 1.201 108 D CA -2.245 51.772 54.000 0.027 0.000 0.996 108 D CB -0.195 40.614 40.800 0.016 0.000 1.101 108 D HN 0.242 nan 8.370 nan 0.000 0.504 109 P HA -0.067 nan 4.420 nan 0.000 0.223 109 P C 0.204 177.509 177.300 0.008 0.000 1.144 109 P CA 0.921 64.027 63.100 0.011 0.000 0.783 109 P CB 0.089 31.790 31.700 0.003 0.000 0.771 110 N N -1.879 116.824 118.700 0.006 0.000 2.236 110 N HA 0.146 4.887 4.740 0.002 0.000 0.196 110 N C 1.157 176.669 175.510 0.004 0.000 1.114 110 N CA 0.832 53.884 53.050 0.004 0.000 0.859 110 N CB 0.061 38.549 38.487 0.001 0.000 0.982 110 N HN 0.072 nan 8.380 nan 0.000 0.493 111 G N 0.911 109.715 108.800 0.006 0.000 2.136 111 G HA2 -0.279 3.683 3.960 0.002 0.000 0.242 111 G HA3 -0.279 3.683 3.960 0.002 0.000 0.242 111 G C 0.013 174.913 174.900 -0.001 0.000 0.989 111 G CA -0.274 44.829 45.100 0.004 0.000 0.682 111 G HN 0.315 nan 8.290 nan 0.000 0.522 112 I N 0.873 121.444 120.570 0.001 0.000 2.533 112 I HA 0.315 4.486 4.170 0.002 0.000 0.284 112 I C 0.779 176.893 176.117 -0.004 0.000 1.109 112 I CA -0.212 61.088 61.300 -0.001 0.000 1.412 112 I CB 1.169 39.171 38.000 0.003 0.000 1.396 112 I HN -0.076 nan 8.210 nan 0.000 0.543 113 V N 6.948 126.853 119.914 -0.016 0.000 2.483 113 V HA 0.323 4.445 4.120 0.002 0.000 0.295 113 V C -0.056 176.017 176.094 -0.035 0.000 1.035 113 V CA -0.615 61.667 62.300 -0.029 0.000 0.896 113 V CB 1.737 33.534 31.823 -0.043 0.000 0.986 113 V HN 0.667 nan 8.190 nan 0.000 0.447 114 E N 3.726 123.905 120.200 -0.036 0.000 2.165 114 E HA 0.432 4.783 4.350 0.002 0.000 0.266 114 E C -1.073 175.487 176.600 -0.066 0.000 0.889 114 E CA -0.649 55.735 56.400 -0.026 0.000 0.756 114 E CB 1.593 31.317 29.700 0.040 0.000 1.131 114 E HN 0.559 nan 8.360 nan 0.000 0.411 115 N N 3.194 121.837 118.700 -0.095 0.000 2.342 115 N HA 0.252 4.993 4.740 0.002 0.000 0.293 115 N C -1.133 174.353 175.510 -0.040 0.000 1.026 115 N CA -0.400 52.588 53.050 -0.102 0.000 0.857 115 N CB 2.006 40.411 38.487 -0.136 0.000 1.256 115 N HN 0.573 nan 8.380 nan 0.000 0.484 116 E N -0.929 119.274 120.200 0.006 0.000 2.366 116 E HA 0.346 4.697 4.350 0.002 0.000 0.278 116 E C -0.614 176.004 176.600 0.029 0.000 0.923 116 E CA -1.015 55.434 56.400 0.083 0.000 0.761 116 E CB 1.357 31.160 29.700 0.171 0.000 1.231 116 E HN 0.184 nan 8.360 nan 0.000 0.443 117 V N -0.510 119.436 119.914 0.055 0.000 2.811 117 V HA 0.365 4.486 4.120 0.002 0.000 0.302 117 V C -0.064 176.068 176.094 0.064 0.000 1.063 117 V CA -0.509 61.811 62.300 0.034 0.000 1.088 117 V CB 1.048 32.915 31.823 0.074 0.000 0.982 117 V HN 0.897 nan 8.190 nan 0.000 0.485 118 C N 7.237 126.575 119.300 0.065 0.000 3.493 118 C HA 0.501 4.962 4.460 0.002 0.000 0.228 118 C C -2.487 172.665 174.990 0.269 0.000 1.227 118 C CA -1.400 57.719 59.018 0.168 0.000 1.291 118 C CB -0.078 27.782 27.740 0.201 0.000 1.820 118 C HN 0.969 nan 8.230 nan 0.000 0.547 119 P HA 0.138 nan 4.420 nan 0.000 0.266 119 P C -0.381 177.065 177.300 0.242 0.000 1.195 119 P CA 0.715 63.922 63.100 0.179 0.000 0.768 119 P CB 0.833 32.660 31.700 0.212 0.000 0.838 120 V N 4.136 124.074 119.914 0.041 0.000 2.483 120 V HA 0.463 4.584 4.120 0.002 0.000 0.295 120 V C 0.032 176.054 176.094 -0.120 0.000 1.035 120 V CA -0.232 62.148 62.300 0.134 0.000 0.896 120 V CB 0.724 32.596 31.823 0.081 0.000 0.986 120 V HN 0.353 nan 8.190 nan 0.000 0.447 121 F N 1.590 121.629 119.950 0.147 0.000 2.577 121 F HA 0.836 5.361 4.527 -0.004 0.000 0.318 121 F C 0.382 176.212 175.800 0.050 0.000 1.065 121 F CA -0.690 57.346 58.000 0.060 0.000 0.929 121 F CB 1.994 41.023 39.000 0.049 0.000 1.237 121 F HN 0.584 nan 8.300 nan 0.000 0.468 122 A N 1.114 123.958 122.820 0.039 0.000 2.320 122 A HA 0.986 5.307 4.320 0.002 0.000 0.334 122 A C -1.062 176.423 177.584 -0.165 0.000 1.147 122 A CA -0.239 51.681 52.037 -0.195 0.000 0.820 122 A CB 1.169 19.589 19.000 -0.967 0.000 1.218 122 A HN 1.173 nan 8.150 nan 0.000 0.482 123 A N 1.090 123.922 122.820 0.020 0.000 2.609 123 A HA 0.796 5.117 4.320 0.002 0.000 0.291 123 A C -0.764 177.083 177.584 0.439 0.000 1.096 123 A CA -0.789 51.386 52.037 0.229 0.000 0.684 123 A CB 1.203 20.308 19.000 0.176 0.000 1.282 123 A HN 0.806 nan 8.150 nan 0.000 0.412 124 R N 0.444 121.190 120.500 0.410 0.000 2.445 124 R HA 0.647 4.989 4.340 0.002 0.000 0.308 124 R C -0.079 176.368 176.300 0.245 0.000 0.961 124 R CA -0.391 55.930 56.100 0.369 0.000 0.862 124 R CB 2.049 32.504 30.300 0.259 0.000 1.144 124 R HN 0.921 nan 8.270 nan 0.000 0.447 125 A N 1.205 124.176 122.820 0.252 0.000 2.440 125 A HA 0.200 4.521 4.320 0.002 0.000 0.251 125 A C 0.957 178.610 177.584 0.115 0.000 1.089 125 A CA -0.099 52.056 52.037 0.197 0.000 0.779 125 A CB 0.252 19.422 19.000 0.283 0.000 1.022 125 A HN 0.903 nan 8.150 nan 0.000 0.492 126 T N -1.551 113.057 114.554 0.089 0.000 3.043 126 T HA 0.394 4.745 4.350 0.002 0.000 0.272 126 T C 0.457 175.183 174.700 0.044 0.000 0.990 126 T CA 0.537 62.670 62.100 0.055 0.000 0.897 126 T CB -0.590 68.306 68.868 0.048 0.000 1.111 126 T HN 1.320 nan 8.240 nan 0.000 0.529 127 S N -0.093 115.641 115.700 0.056 0.000 2.685 127 S HA 0.743 5.214 4.470 0.002 0.000 0.282 127 S C -0.813 173.824 174.600 0.062 0.000 1.159 127 S CA -0.816 57.413 58.200 0.048 0.000 0.833 127 S CB 1.405 64.630 63.200 0.043 0.000 1.151 127 S HN 0.085 nan 8.310 nan 0.000 0.485 128 V N 2.112 122.059 119.914 0.055 0.000 2.555 128 V HA 0.240 4.361 4.120 0.002 0.000 0.286 128 V C 0.278 176.415 176.094 0.072 0.000 1.044 128 V CA -0.526 61.816 62.300 0.070 0.000 1.026 128 V CB 0.405 32.262 31.823 0.058 0.000 0.981 128 V HN 0.712 nan 8.190 nan 0.000 0.480 129 L N 5.388 126.666 121.223 0.093 0.000 2.514 129 L HA 0.157 4.498 4.340 0.002 0.000 0.280 129 L C 0.354 177.235 176.870 0.018 0.000 1.223 129 L CA 0.296 55.147 54.840 0.019 0.000 0.864 129 L CB 0.090 42.090 42.059 -0.099 0.000 1.118 129 L HN 0.614 nan 8.230 nan 0.000 0.494 130 Q N 3.193 122.986 119.800 -0.012 0.000 3.090 130 Q HA 0.269 4.610 4.340 0.002 0.000 0.241 130 Q C -0.915 175.060 176.000 -0.043 0.000 0.958 130 Q CA -0.318 55.482 55.803 -0.005 0.000 0.715 130 Q CB 1.612 30.351 28.738 0.002 0.000 1.298 130 Q HN 0.368 nan 8.270 nan 0.000 0.468 131 V N 2.212 122.102 119.914 -0.042 0.000 2.637 131 V HA 0.053 4.174 4.120 0.002 0.000 0.296 131 V C 0.779 176.819 176.094 -0.089 0.000 1.046 131 V CA -0.247 62.007 62.300 -0.076 0.000 1.066 131 V CB 0.836 32.640 31.823 -0.031 0.000 0.968 131 V HN 0.503 nan 8.190 nan 0.000 0.483 132 N N 3.180 121.783 118.700 -0.162 0.000 2.406 132 N HA 0.038 4.779 4.740 0.002 0.000 0.251 132 N C 1.279 176.698 175.510 -0.152 0.000 1.069 132 N CA 0.489 53.411 53.050 -0.214 0.000 0.947 132 N CB 1.434 39.657 38.487 -0.440 0.000 1.111 132 N HN 0.780 nan 8.380 nan 0.000 0.497 133 S N 2.743 118.385 115.700 -0.098 0.000 2.474 133 S HA -0.081 4.390 4.470 0.002 0.000 0.235 133 S C 1.017 175.575 174.600 -0.071 0.000 0.997 133 S CA 0.780 58.938 58.200 -0.069 0.000 0.949 133 S CB -0.177 62.997 63.200 -0.043 0.000 0.766 133 S HN 0.689 nan 8.310 nan 0.000 0.517 134 E N 0.554 120.704 120.200 -0.084 0.000 2.347 134 E HA -0.032 4.319 4.350 0.002 0.000 0.196 134 E C 1.667 178.236 176.600 -0.052 0.000 1.008 134 E CA 0.800 57.167 56.400 -0.054 0.000 0.852 134 E CB 0.068 29.748 29.700 -0.034 0.000 0.783 134 E HN 0.605 nan 8.360 nan 0.000 0.505 135 E N -0.238 119.905 120.200 -0.095 0.000 2.256 135 E HA 0.110 4.461 4.350 0.002 0.000 0.198 135 E C 0.742 177.299 176.600 -0.072 0.000 0.908 135 E CA 0.387 56.743 56.400 -0.072 0.000 0.915 135 E CB 0.889 30.517 29.700 -0.119 0.000 0.890 135 E HN -0.044 nan 8.360 nan 0.000 0.484 139 Y N -1.167 119.162 120.300 0.047 0.000 2.725 139 Y HA 0.778 5.330 4.550 0.004 0.000 0.333 139 Y C -1.786 174.210 175.900 0.160 0.000 1.242 139 Y CA -0.768 57.393 58.100 0.102 0.000 1.059 139 Y CB 1.124 39.503 38.460 -0.135 0.000 1.306 139 Y HN 0.171 nan 8.280 nan 0.000 0.454 140 Q N 0.663 120.620 119.800 0.262 0.000 2.327 140 Q HA 0.167 4.508 4.340 0.002 0.000 0.265 140 Q C -2.327 173.715 176.000 0.070 0.000 0.993 140 Q CA -0.478 55.390 55.803 0.107 0.000 0.885 140 Q CB 2.515 31.255 28.738 0.004 0.000 1.379 140 Q HN 0.952 nan 8.270 nan 0.000 0.408 141 W N 1.805 123.236 121.300 0.218 0.000 2.388 141 W HA 0.422 5.082 4.660 0.000 0.000 0.308 141 W C 0.286 176.858 176.519 0.089 0.000 1.263 141 W CA 0.131 57.562 57.345 0.143 0.000 1.286 141 W CB 1.048 30.597 29.460 0.148 0.000 1.294 141 W HN 0.309 nan 8.180 nan 0.000 0.493 142 S N 1.800 117.680 115.700 0.299 0.000 2.671 142 S HA 0.372 4.844 4.470 0.002 0.000 0.299 142 S C -0.648 174.084 174.600 0.221 0.000 1.116 142 S CA -1.227 57.083 58.200 0.184 0.000 0.912 142 S CB 1.623 64.864 63.200 0.068 0.000 1.130 142 S HN 0.277 nan 8.310 nan 0.000 0.501 143 E N 1.088 121.393 120.200 0.175 0.000 2.316 143 E HA 0.152 4.503 4.350 0.002 0.000 0.275 143 E C 0.327 177.070 176.600 0.238 0.000 1.029 143 E CA -0.226 56.304 56.400 0.216 0.000 0.871 143 E CB 0.428 30.221 29.700 0.155 0.000 1.022 143 E HN 0.653 nan 8.360 nan 0.000 0.418 144 F N 4.638 124.715 119.950 0.213 0.000 2.126 144 F HA -0.264 4.266 4.527 0.005 0.000 0.299 144 F C 2.274 178.186 175.800 0.187 0.000 1.096 144 F CA 1.814 59.950 58.000 0.227 0.000 1.255 144 F CB 0.187 39.382 39.000 0.326 0.000 0.997 144 F HN 0.369 nan 8.300 nan 0.000 0.479 145 K N 0.137 120.707 120.400 0.284 0.000 2.147 145 K HA -0.131 4.190 4.320 0.002 0.000 0.205 145 K C 1.872 178.515 176.600 0.072 0.000 1.049 145 K CA 1.882 58.285 56.287 0.193 0.000 0.936 145 K CB -0.799 31.823 32.500 0.202 0.000 0.722 145 K HN 0.310 nan 8.250 nan 0.000 0.446 146 S N 1.087 116.809 115.700 0.035 0.000 2.355 146 S HA -0.057 4.414 4.470 0.002 0.000 0.222 146 S C 2.140 176.676 174.600 -0.107 0.000 1.031 146 S CA 1.162 59.347 58.200 -0.025 0.000 0.993 146 S CB -0.218 62.977 63.200 -0.007 0.000 0.859 146 S HN 0.164 nan 8.310 nan 0.000 0.453 147 V N 1.325 121.152 119.914 -0.146 0.000 2.343 147 V HA -0.195 3.926 4.120 0.002 0.000 0.247 147 V C 1.890 177.792 176.094 -0.319 0.000 1.051 147 V CA 1.570 63.707 62.300 -0.272 0.000 1.036 147 V CB -0.672 30.985 31.823 -0.276 0.000 0.654 147 V HN 0.722 nan 8.190 nan 0.000 0.451 148 W N 1.137 122.130 121.300 -0.512 0.000 2.363 148 W HA -0.173 4.490 4.660 0.005 0.000 0.296 148 W C 2.309 178.669 176.519 -0.265 0.000 1.212 148 W CA 1.475 58.563 57.345 -0.428 0.000 1.260 148 W CB -0.031 29.186 29.460 -0.405 0.000 1.131 148 W HN 0.245 nan 8.180 nan 0.000 0.530 149 K N 0.240 120.445 120.400 -0.326 0.000 2.063 149 K HA -0.167 4.154 4.320 0.002 0.000 0.208 149 K C 2.177 178.543 176.600 -0.390 0.000 1.048 149 K CA 2.081 58.148 56.287 -0.366 0.000 0.928 149 K CB -0.438 31.954 32.500 -0.179 0.000 0.713 149 K HN -0.019 nan 8.250 nan 0.000 0.442 150 S N 1.195 116.699 115.700 -0.326 0.000 2.414 150 S HA 0.019 4.490 4.470 0.002 0.000 0.227 150 S C 1.890 176.285 174.600 -0.342 0.000 1.022 150 S CA 0.624 58.669 58.200 -0.258 0.000 0.958 150 S CB -0.067 63.084 63.200 -0.081 0.000 0.797 150 S HN 0.178 nan 8.310 nan 0.000 0.493 151 L N 0.981 121.874 121.223 -0.551 0.000 2.131 151 L HA -0.071 4.270 4.340 0.002 0.000 0.210 151 L C 2.206 178.775 176.870 -0.503 0.000 1.092 151 L CA 0.951 55.485 54.840 -0.511 0.000 0.759 151 L CB -0.410 41.421 42.059 -0.380 0.000 0.903 151 L HN 0.304 nan 8.230 nan 0.000 0.435 152 L N -0.819 119.938 121.223 -0.776 0.000 2.044 152 L HA -0.163 4.178 4.340 0.002 0.000 0.205 152 L C 2.776 179.426 176.870 -0.367 0.000 1.075 152 L CA 1.254 55.688 54.840 -0.676 0.000 0.747 152 L CB -0.436 41.106 42.059 -0.862 0.000 0.903 152 L HN 0.233 nan 8.230 nan 0.000 0.435 153 A N -0.930 121.689 122.820 -0.335 0.000 1.897 153 A HA -0.091 4.230 4.320 0.002 0.000 0.215 153 A C 1.340 178.792 177.584 -0.221 0.000 1.181 153 A CA 1.716 53.624 52.037 -0.215 0.000 0.620 153 A CB -0.410 18.478 19.000 -0.186 0.000 0.821 153 A HN 0.443 nan 8.150 nan 0.000 0.443 154 T N -3.821 110.501 114.554 -0.386 0.000 3.418 154 T HA 0.417 4.769 4.350 0.002 0.000 0.315 154 T C -2.098 172.106 174.700 -0.827 0.000 1.447 154 T CA -1.079 60.488 62.100 -0.887 0.000 1.641 154 T CB 1.475 69.601 68.868 -1.237 0.000 0.904 154 T HN 0.141 nan 8.240 nan 0.000 0.640 155 P HA -0.082 nan 4.420 nan 0.000 0.218 155 P C 1.694 178.948 177.300 -0.076 0.000 1.149 155 P CA 0.906 63.919 63.100 -0.145 0.000 0.817 155 P CB -0.216 31.465 31.700 -0.030 0.000 0.785 156 W N -0.059 121.288 121.300 0.080 0.000 2.538 156 W HA 0.229 4.891 4.660 0.003 0.000 0.254 156 W C 1.214 177.721 176.519 -0.020 0.000 1.249 156 W CA 0.434 57.806 57.345 0.045 0.000 1.253 156 W CB -1.610 27.871 29.460 0.035 0.000 1.130 156 W HN -0.062 nan 8.180 nan 0.000 0.618 157 A N -0.182 122.418 122.820 -0.367 0.000 2.251 157 A HA 0.319 4.640 4.320 0.002 0.000 0.209 157 A C -0.098 177.007 177.584 -0.798 0.000 1.187 157 A CA 0.246 51.957 52.037 -0.543 0.000 0.823 157 A CB -0.592 17.822 19.000 -0.977 0.000 0.846 157 A HN 0.170 nan 8.150 nan 0.000 0.486 158 F N -1.367 118.515 119.950 -0.113 0.000 2.664 158 F HA 0.444 4.973 4.527 0.003 0.000 0.329 158 F C 0.878 176.507 175.800 -0.286 0.000 1.090 158 F CA -0.627 57.276 58.000 -0.162 0.000 0.978 158 F CB 1.162 40.033 39.000 -0.215 0.000 1.378 158 F HN -0.016 nan 8.300 nan 0.000 0.495 159 S N 1.470 116.965 115.700 -0.341 0.000 2.568 159 S HA 0.157 4.628 4.470 0.002 0.000 0.282 159 S C -1.931 172.207 174.600 -0.771 0.000 1.338 159 S CA -0.808 56.819 58.200 -0.955 0.000 1.045 159 S CB 0.836 62.836 63.200 -1.999 0.000 0.873 159 S HN 0.430 nan 8.310 nan 0.000 0.516 160 P HA 0.044 nan 4.420 nan 0.000 0.221 160 P C 0.612 177.906 177.300 -0.010 0.000 1.150 160 P CA 0.675 63.673 63.100 -0.171 0.000 0.800 160 P CB -0.230 31.501 31.700 0.051 0.000 0.787 166 A N 0.565 123.425 122.820 0.067 0.000 2.119 166 A HA 0.006 4.328 4.320 0.002 0.000 0.217 166 A C 1.809 179.277 177.584 -0.193 0.000 1.153 166 A CA 1.477 53.453 52.037 -0.101 0.000 0.692 166 A CB -0.168 18.894 19.000 0.104 0.000 0.799 166 A HN 0.226 nan 8.150 nan 0.000 0.458 167 S N -0.245 115.501 115.700 0.075 0.000 2.489 167 S HA -0.028 4.443 4.470 0.002 0.000 0.228 167 S C 0.569 175.178 174.600 0.016 0.000 0.995 167 S CA 0.316 58.606 58.200 0.151 0.000 0.934 167 S CB -0.311 63.051 63.200 0.269 0.000 0.771 167 S HN 0.739 nan 8.310 nan 0.000 0.522 168 D N 1.604 121.971 120.400 -0.055 0.000 2.371 168 D HA 0.049 4.691 4.640 0.002 0.000 0.256 168 D C 1.165 177.293 176.300 -0.287 0.000 1.193 168 D CA 0.005 53.890 54.000 -0.193 0.000 0.881 168 D CB 0.649 41.137 40.800 -0.520 0.000 1.143 168 D HN -0.045 nan 8.370 nan 0.000 0.473 169 E N 2.786 122.861 120.200 -0.208 0.000 2.085 169 E HA -0.209 4.142 4.350 0.002 0.000 0.194 169 E C 1.561 178.008 176.600 -0.254 0.000 0.994 169 E CA 1.040 57.314 56.400 -0.211 0.000 0.801 169 E CB -0.058 29.569 29.700 -0.122 0.000 0.743 169 E HN 0.669 nan 8.360 nan 0.000 0.453 170 Q N 0.252 119.892 119.800 -0.267 0.000 2.079 170 Q HA -0.023 4.318 4.340 0.002 0.000 0.200 170 Q C 2.196 177.997 176.000 -0.331 0.000 0.974 170 Q CA 1.366 57.011 55.803 -0.263 0.000 0.840 170 Q CB -0.392 28.212 28.738 -0.225 0.000 0.898 170 Q HN 0.274 nan 8.270 nan 0.000 0.430 171 A N 1.089 123.632 122.820 -0.462 0.000 1.933 171 A HA -0.206 4.115 4.320 0.002 0.000 0.218 171 A C 2.169 179.499 177.584 -0.424 0.000 1.175 171 A CA 1.657 53.422 52.037 -0.454 0.000 0.628 171 A CB -0.506 18.161 19.000 -0.554 0.000 0.814 171 A HN 0.288 nan 8.150 nan 0.000 0.444 172 R N -0.226 120.022 120.500 -0.420 0.000 2.075 172 R HA -0.129 4.212 4.340 0.002 0.000 0.232 172 R C 2.021 178.092 176.300 -0.381 0.000 1.126 172 R CA 1.621 57.470 56.100 -0.419 0.000 0.963 172 R CB -0.276 29.700 30.300 -0.539 0.000 0.858 172 R HN 0.656 nan 8.270 nan 0.000 0.435 173 E N -0.060 119.952 120.200 -0.313 0.000 2.077 173 E HA -0.206 4.145 4.350 0.002 0.000 0.193 173 E C 2.163 178.600 176.600 -0.271 0.000 0.989 173 E CA 1.213 57.460 56.400 -0.254 0.000 0.800 173 E CB 0.053 29.637 29.700 -0.193 0.000 0.746 173 E HN 0.350 nan 8.360 nan 0.000 0.452 174 R N 0.176 120.507 120.500 -0.283 0.000 2.092 174 R HA -0.063 4.278 4.340 0.002 0.000 0.231 174 R C 2.451 178.561 176.300 -0.317 0.000 1.119 174 R CA 0.687 56.636 56.100 -0.253 0.000 0.970 174 R CB -0.131 30.034 30.300 -0.225 0.000 0.864 174 R HN 0.161 nan 8.270 nan 0.000 0.440 175 L N 0.378 121.320 121.223 -0.469 0.000 2.056 175 L HA -0.163 4.179 4.340 0.002 0.000 0.207 175 L C 2.214 178.616 176.870 -0.780 0.000 1.078 175 L CA 1.114 55.571 54.840 -0.640 0.000 0.749 175 L CB -0.288 41.233 42.059 -0.895 0.000 0.901 175 L HN 0.200 nan 8.230 nan 0.000 0.433 176 L N -0.353 120.420 121.223 -0.751 0.000 2.275 176 L HA -0.156 4.186 4.340 0.002 0.000 0.215 176 L C 1.533 178.229 176.870 -0.291 0.000 1.119 176 L CA 0.881 55.425 54.840 -0.495 0.000 0.790 176 L CB -0.252 41.660 42.059 -0.245 0.000 0.919 176 L HN 0.396 nan 8.230 nan 0.000 0.443 177 N N -2.028 116.505 118.700 -0.279 0.000 2.187 177 N HA -0.040 4.701 4.740 0.002 0.000 0.212 177 N C 1.240 176.616 175.510 -0.223 0.000 1.152 177 N CA 0.000 52.925 53.050 -0.209 0.000 0.872 177 N CB 0.626 39.014 38.487 -0.165 0.000 1.025 177 N HN 0.248 nan 8.380 nan 0.000 0.514 178 Y N 2.303 122.344 120.300 -0.432 0.000 2.145 178 Y HA -0.255 4.294 4.550 -0.002 0.000 0.286 178 Y C 2.638 178.314 175.900 -0.375 0.000 1.145 178 Y CA 1.525 59.366 58.100 -0.432 0.000 1.148 178 Y CB -0.580 37.502 38.460 -0.630 0.000 0.981 178 Y HN 0.193 nan 8.280 nan 0.000 0.507 179 C N 0.033 118.953 119.300 -0.633 0.000 2.435 179 C HA -0.079 4.382 4.460 0.002 0.000 0.279 179 C C 2.153 176.909 174.990 -0.391 0.000 1.321 179 C CA 0.823 59.489 59.018 -0.586 0.000 1.752 179 C CB -1.427 26.122 27.740 -0.317 0.000 1.959 179 C HN 0.612 nan 8.230 nan 0.000 0.500 180 Q N 0.520 120.148 119.800 -0.287 0.000 2.444 180 Q HA 0.162 4.504 4.340 0.002 0.000 0.206 180 Q C 0.217 176.100 176.000 -0.195 0.000 0.948 180 Q CA 0.087 55.770 55.803 -0.198 0.000 0.946 180 Q CB 0.079 28.733 28.738 -0.141 0.000 1.027 180 Q HN 0.705 nan 8.270 nan 0.000 0.513 181 R N 0.000 120.349 120.500 -0.251 0.000 2.786 181 R HA 0.000 4.341 4.340 0.002 0.000 0.208 181 R CA 0.000 55.978 56.100 -0.203 0.000 0.921 181 R CB 0.000 30.192 30.300 -0.180 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535