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 2xcf_1_B DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SAGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TMR 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 28 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 28 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 29 V N 2.784 122.695 119.914 -0.005 0.000 2.529 29 V HA 0.149 4.269 4.120 0.000 0.000 0.292 29 V C 0.304 176.396 176.094 -0.005 0.000 1.028 29 V CA 0.525 62.823 62.300 -0.004 0.000 1.074 29 V CB 0.845 32.666 31.823 -0.004 0.000 0.958 29 V HN 0.273 nan 8.190 nan 0.000 0.481 30 E N 2.876 123.074 120.200 -0.002 0.000 2.214 30 E HA 0.636 4.986 4.350 0.000 0.000 0.274 30 E C 0.162 176.763 176.600 0.001 0.000 0.977 30 E CA -0.534 55.865 56.400 -0.002 0.000 0.827 30 E CB 1.942 31.643 29.700 0.001 0.000 1.130 30 E HN 0.792 nan 8.360 nan 0.000 0.394 31 G N 1.093 109.894 108.800 0.001 0.000 2.415 31 G HA2 0.240 4.200 3.960 0.000 0.000 0.327 31 G HA3 0.240 4.200 3.960 0.000 0.000 0.327 31 G C -0.071 174.839 174.900 0.016 0.000 1.182 31 G CA -0.442 44.661 45.100 0.005 0.000 0.924 31 G HN 0.418 nan 8.290 nan 0.000 0.470 32 E N 0.142 120.357 120.200 0.025 0.000 2.371 32 E HA 0.073 4.424 4.350 0.000 0.000 0.194 32 E C 0.684 177.316 176.600 0.054 0.000 1.012 32 E CA 0.420 56.845 56.400 0.042 0.000 0.860 32 E CB 0.543 30.271 29.700 0.047 0.000 0.811 32 E HN 0.228 nan 8.360 nan 0.000 0.502 33 V N 1.612 121.549 119.914 0.039 0.000 2.487 33 V HA 0.294 4.414 4.120 0.000 0.000 0.298 33 V C -0.663 175.441 176.094 0.017 0.000 1.028 33 V CA -0.973 61.353 62.300 0.043 0.000 0.860 33 V CB 1.712 33.560 31.823 0.041 0.000 0.991 33 V HN -0.038 nan 8.190 nan 0.000 0.427 34 Q N 3.623 123.433 119.800 0.017 0.000 2.245 34 Q HA 0.642 4.982 4.340 0.000 0.000 0.256 34 Q C -0.695 175.273 176.000 -0.053 0.000 0.942 34 Q CA -0.230 55.557 55.803 -0.027 0.000 0.896 34 Q CB 2.211 30.924 28.738 -0.043 0.000 1.272 34 Q HN 0.666 nan 8.270 nan 0.000 0.442 35 I N 2.774 123.294 120.570 -0.084 0.000 2.315 35 I HA 0.388 4.558 4.170 0.000 0.000 0.291 35 I C -0.261 175.746 176.117 -0.184 0.000 1.006 35 I CA -0.989 60.239 61.300 -0.119 0.000 1.265 35 I CB 0.491 38.430 38.000 -0.102 0.000 1.387 35 I HN 0.345 nan 8.210 nan 0.000 0.475 36 V N 2.111 121.845 119.914 -0.300 0.000 2.864 36 V HA 0.756 4.876 4.120 0.000 0.000 0.314 36 V C -0.287 175.505 176.094 -0.503 0.000 1.073 36 V CA -0.310 61.736 62.300 -0.422 0.000 0.956 36 V CB 2.051 33.558 31.823 -0.526 0.000 1.023 36 V HN 0.658 nan 8.190 nan 0.000 0.435 37 S N 1.380 116.868 115.700 -0.353 0.000 2.541 37 S HA 0.815 5.285 4.470 0.000 0.000 0.280 37 S C -0.104 174.437 174.600 -0.099 0.000 1.112 37 S CA -0.210 57.872 58.200 -0.196 0.000 0.925 37 S CB 2.100 65.237 63.200 -0.104 0.000 1.067 37 S HN 1.329 nan 8.310 nan 0.000 0.479 38 T N -0.593 113.984 114.554 0.038 0.000 2.889 38 T HA 0.733 5.083 4.350 0.000 0.000 0.278 38 T C 1.341 176.073 174.700 0.053 0.000 0.995 38 T CA -0.250 61.896 62.100 0.076 0.000 0.966 38 T CB 0.863 69.829 68.868 0.164 0.000 1.237 38 T HN 0.522 nan 8.240 nan 0.000 0.591 39 A N 0.267 123.113 122.820 0.044 0.000 2.067 39 A HA 0.066 4.386 4.320 0.000 0.000 0.219 39 A C 2.170 179.778 177.584 0.041 0.000 1.158 39 A CA 1.854 53.910 52.037 0.031 0.000 0.661 39 A CB -1.329 17.685 19.000 0.023 0.000 0.801 39 A HN 1.034 nan 8.150 nan 0.000 0.452 40 T N -4.544 110.047 114.554 0.060 0.000 2.955 40 T HA 0.310 4.660 4.350 0.000 0.000 0.251 40 T C 0.708 175.460 174.700 0.088 0.000 1.002 40 T CA -0.128 62.009 62.100 0.062 0.000 0.970 40 T CB 0.238 69.137 68.868 0.053 0.000 1.091 40 T HN 0.390 nan 8.240 nan 0.000 0.495 41 Q N 0.414 120.295 119.800 0.135 0.000 2.416 41 Q HA 0.665 5.005 4.340 0.000 0.000 0.279 41 Q C -1.444 174.700 176.000 0.239 0.000 1.101 41 Q CA -0.684 55.241 55.803 0.204 0.000 0.830 41 Q CB 2.566 31.454 28.738 0.249 0.000 1.402 41 Q HN 0.201 nan 8.270 nan 0.000 0.445 42 T N 1.011 115.730 114.554 0.275 0.000 2.952 42 T HA 0.736 5.086 4.350 0.000 0.000 0.305 42 T C -1.630 173.255 174.700 0.309 0.000 1.064 42 T CA -0.388 61.815 62.100 0.170 0.000 1.008 42 T CB 0.561 69.452 68.868 0.039 0.000 1.078 42 T HN 0.509 nan 8.240 nan 0.000 0.459 43 F N 2.352 122.314 119.950 0.020 0.000 3.360 43 F HA 0.804 5.331 4.527 0.000 0.000 0.327 43 F C -2.274 173.548 175.800 0.036 0.000 1.186 43 F CA -1.424 56.597 58.000 0.035 0.000 0.903 43 F CB 0.681 39.702 39.000 0.035 0.000 1.533 43 F HN 0.469 nan 8.300 nan 0.000 0.515 44 L N 0.982 122.338 121.223 0.222 0.000 2.333 44 L HA 0.933 5.273 4.340 0.000 0.000 0.263 44 L C -0.609 176.370 176.870 0.183 0.000 1.014 44 L CA -1.191 53.712 54.840 0.103 0.000 0.820 44 L CB 1.923 44.066 42.059 0.141 0.000 1.352 44 L HN 1.002 nan 8.230 nan 0.000 0.421 45 A N 0.359 123.256 122.820 0.128 0.000 2.423 45 A HA 0.909 5.229 4.320 0.000 0.000 0.304 45 A C -0.894 176.804 177.584 0.189 0.000 1.104 45 A CA -0.468 51.702 52.037 0.222 0.000 0.757 45 A CB 1.961 21.115 19.000 0.257 0.000 1.313 45 A HN 0.584 nan 8.150 nan 0.000 0.423 46 T N 0.634 115.337 114.554 0.248 0.000 2.881 46 T HA 0.429 4.779 4.350 0.000 0.000 0.290 46 T C -0.765 174.106 174.700 0.286 0.000 1.000 46 T CA -0.209 62.024 62.100 0.221 0.000 0.978 46 T CB 0.787 69.778 68.868 0.207 0.000 0.997 46 T HN 0.706 nan 8.240 nan 0.000 0.443 47 C N 4.189 123.610 119.300 0.202 0.000 2.394 47 C HA 0.640 5.100 4.460 0.000 0.000 0.362 47 C C 0.230 175.360 174.990 0.234 0.000 1.268 47 C CA -0.781 58.358 59.018 0.201 0.000 1.828 47 C CB -1.626 26.178 27.740 0.106 0.000 2.442 47 C HN 0.727 nan 8.230 nan 0.000 0.549 48 I N 3.346 124.135 120.570 0.366 0.000 2.512 48 I HA 0.310 4.480 4.170 0.000 0.000 0.287 48 I C 0.115 176.425 176.117 0.322 0.000 1.069 48 I CA -0.258 61.225 61.300 0.305 0.000 1.056 48 I CB 1.208 39.366 38.000 0.264 0.000 1.229 48 I HN 0.818 nan 8.210 nan 0.000 0.429 49 N N 4.476 123.279 118.700 0.171 0.000 2.740 49 N HA -0.215 4.526 4.740 0.000 0.000 0.248 49 N C 0.907 176.492 175.510 0.125 0.000 1.062 49 N CA 0.518 53.650 53.050 0.137 0.000 0.704 49 N CB -0.611 37.967 38.487 0.152 0.000 0.968 49 N HN 1.206 nan 8.380 nan 0.000 0.547 50 G N -2.196 106.659 108.800 0.090 0.000 2.179 50 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 50 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 50 G C 0.074 174.980 174.900 0.009 0.000 0.977 50 G CA 0.405 45.536 45.100 0.051 0.000 0.641 50 G HN 0.422 nan 8.290 nan 0.000 0.533 51 V N 0.421 120.316 119.914 -0.033 0.000 2.513 51 V HA 0.568 4.688 4.120 0.000 0.000 0.299 51 V C 0.746 176.603 176.094 -0.395 0.000 1.035 51 V CA -0.566 61.536 62.300 -0.329 0.000 0.889 51 V CB 1.724 33.069 31.823 -0.796 0.000 0.988 51 V HN 0.540 nan 8.190 nan 0.000 0.440 52 C N 6.626 125.774 119.300 -0.252 0.000 2.256 52 C HA 0.561 5.021 4.460 0.000 0.000 0.333 52 C C -0.471 174.509 174.990 -0.018 0.000 1.183 52 C CA -0.872 58.143 59.018 -0.006 0.000 1.692 52 C CB -1.434 26.409 27.740 0.172 0.000 2.274 52 C HN 0.825 nan 8.230 nan 0.000 0.509 53 W N 4.398 125.803 121.300 0.175 0.000 2.551 53 W HA 0.652 5.312 4.660 0.000 0.000 0.330 53 W C 0.568 177.168 176.519 0.135 0.000 1.063 53 W CA -0.300 57.103 57.345 0.097 0.000 1.222 53 W CB 1.590 31.080 29.460 0.050 0.000 1.349 53 W HN 0.639 nan 8.180 nan 0.000 0.536 54 T N -0.009 114.750 114.554 0.340 0.000 2.645 54 T HA 0.485 4.835 4.350 0.000 0.000 0.300 54 T C -1.319 173.463 174.700 0.137 0.000 1.210 54 T CA -0.715 61.560 62.100 0.291 0.000 1.034 54 T CB 0.502 69.650 68.868 0.467 0.000 1.537 54 T HN 0.389 nan 8.240 nan 0.000 0.492 55 V N 2.310 122.234 119.914 0.016 0.000 2.498 55 V HA 0.443 4.563 4.120 0.000 0.000 0.279 55 V C 1.163 177.129 176.094 -0.215 0.000 1.048 55 V CA -0.452 61.735 62.300 -0.188 0.000 0.967 55 V CB 0.403 31.896 31.823 -0.550 0.000 0.988 55 V HN 0.922 nan 8.190 nan 0.000 0.473 56 Y N 4.751 124.945 120.300 -0.177 0.000 2.151 56 Y HA -0.303 4.247 4.550 -0.000 0.000 0.284 56 Y C 2.521 178.338 175.900 -0.139 0.000 1.166 56 Y CA 2.618 60.646 58.100 -0.120 0.000 1.163 56 Y CB -0.244 38.185 38.460 -0.051 0.000 0.974 56 Y HN 0.922 nan 8.280 nan 0.000 0.511 57 H N -2.313 116.760 119.070 0.006 0.000 2.561 57 H HA 0.069 4.625 4.556 0.000 0.000 0.278 57 H C 1.769 176.921 175.328 -0.293 0.000 1.014 57 H CA 0.916 56.904 56.048 -0.099 0.000 1.211 57 H CB -0.274 29.456 29.762 -0.052 0.000 1.365 57 H HN 0.488 nan 8.280 nan 0.000 0.594 58 G N 0.199 108.584 108.800 -0.692 0.000 2.742 58 G HA2 0.184 4.144 3.960 0.000 0.000 0.204 58 G HA3 0.184 4.144 3.960 0.000 0.000 0.204 58 G C 1.753 176.419 174.900 -0.391 0.000 1.126 58 G CA 0.418 44.941 45.100 -0.963 0.000 0.829 58 G HN 0.493 nan 8.290 nan 0.000 0.574 59 A N -0.182 122.536 122.820 -0.169 0.000 1.984 59 A HA 0.507 4.827 4.320 0.000 0.000 0.214 59 A C 1.951 179.493 177.584 -0.070 0.000 1.173 59 A CA 1.607 53.743 52.037 0.165 0.000 0.673 59 A CB -0.732 18.471 19.000 0.338 0.000 0.830 59 A HN 1.748 nan 8.150 nan 0.000 0.453 60 G N -0.801 107.735 108.800 -0.439 0.000 2.531 60 G HA2 -0.329 3.631 3.960 0.000 0.000 0.274 60 G HA3 -0.329 3.631 3.960 0.000 0.000 0.274 60 G C 0.859 175.531 174.900 -0.380 0.000 1.159 60 G CA 1.459 46.148 45.100 -0.684 0.000 0.969 60 G HN 1.302 nan 8.290 nan 0.000 0.554 61 T N -0.875 113.604 114.554 -0.125 0.000 3.105 61 T HA 0.433 4.783 4.350 0.000 0.000 0.253 61 T C 1.059 175.810 174.700 0.084 0.000 1.047 61 T CA 0.589 62.705 62.100 0.026 0.000 0.944 61 T CB 0.099 69.008 68.868 0.068 0.000 1.016 61 T HN 0.719 nan 8.240 nan 0.000 0.544 62 R N 2.892 123.460 120.500 0.114 0.000 2.697 62 R HA 0.226 4.566 4.340 0.000 0.000 0.265 62 R C 0.785 177.304 176.300 0.364 0.000 1.009 62 R CA 0.422 56.639 56.100 0.194 0.000 1.099 62 R CB 0.171 30.589 30.300 0.197 0.000 0.965 62 R HN 0.512 nan 8.270 nan 0.000 0.428 63 T N -0.290 114.410 114.554 0.242 0.000 2.828 63 T HA 0.361 4.711 4.350 0.000 0.000 0.290 63 T C 0.517 175.208 174.700 -0.015 0.000 1.019 63 T CA -0.764 61.471 62.100 0.224 0.000 1.031 63 T CB 0.895 69.806 68.868 0.071 0.000 1.001 63 T HN 0.479 nan 8.240 nan 0.000 0.531 64 I N 0.998 121.316 120.570 -0.421 0.000 2.460 64 I HA 0.585 4.755 4.170 0.000 0.000 0.298 64 I C 0.544 176.428 176.117 -0.388 0.000 0.989 64 I CA -1.095 59.756 61.300 -0.749 0.000 1.173 64 I CB 1.195 38.309 38.000 -1.477 0.000 1.338 64 I HN 1.009 nan 8.210 nan 0.000 0.456 65 A N 5.143 127.778 122.820 -0.309 0.000 2.425 65 A HA 0.542 4.862 4.320 0.000 0.000 0.242 65 A C -0.138 177.335 177.584 -0.184 0.000 1.077 65 A CA 0.325 52.245 52.037 -0.196 0.000 0.781 65 A CB 0.270 19.174 19.000 -0.159 0.000 1.020 65 A HN 0.815 nan 8.150 nan 0.000 0.494 66 S N 0.499 116.122 115.700 -0.127 0.000 2.565 66 S HA 0.651 5.121 4.470 0.000 0.000 0.269 66 S C -2.656 171.899 174.600 -0.076 0.000 1.153 66 S CA -0.772 57.365 58.200 -0.104 0.000 0.835 66 S CB 1.266 64.408 63.200 -0.096 0.000 1.122 66 S HN 0.314 nan 8.310 nan 0.000 0.462 67 P HA 0.118 nan 4.420 nan 0.000 0.228 67 P C 0.282 177.556 177.300 -0.042 0.000 1.151 67 P CA 0.863 63.934 63.100 -0.050 0.000 0.770 67 P CB -0.072 31.602 31.700 -0.043 0.000 0.786 68 K N -0.561 119.813 120.400 -0.043 0.000 2.397 68 K HA 0.416 4.736 4.320 0.000 0.000 0.202 68 K C 0.773 177.351 176.600 -0.036 0.000 1.022 68 K CA 0.155 56.421 56.287 -0.035 0.000 1.141 68 K CB 0.331 32.812 32.500 -0.031 0.000 0.857 68 K HN 0.135 nan 8.250 nan 0.000 0.514 69 G N 2.313 111.087 108.800 -0.044 0.000 2.655 69 G HA2 -0.168 3.792 3.960 0.000 0.000 0.680 69 G HA3 -0.168 3.792 3.960 0.000 0.000 0.680 69 G C -2.930 171.939 174.900 -0.052 0.000 1.302 69 G CA -1.363 43.711 45.100 -0.043 0.000 0.872 69 G HN -0.085 nan 8.290 nan 0.000 0.540 70 P HA 0.393 nan 4.420 nan 0.000 0.265 70 P C -0.096 177.181 177.300 -0.038 0.000 1.187 70 P CA -0.194 62.876 63.100 -0.050 0.000 0.766 70 P CB 0.876 32.562 31.700 -0.023 0.000 0.820 71 V N 4.144 124.029 119.914 -0.048 0.000 2.540 71 V HA 0.374 4.494 4.120 0.000 0.000 0.302 71 V C 0.614 176.765 176.094 0.095 0.000 1.035 71 V CA -0.877 61.421 62.300 -0.004 0.000 0.873 71 V CB 1.388 33.189 31.823 -0.036 0.000 0.992 71 V HN 0.440 nan 8.190 nan 0.000 0.428 72 I N 1.370 122.006 120.570 0.110 0.000 2.764 72 I HA 0.460 4.630 4.170 0.000 0.000 0.294 72 I C 0.381 176.632 176.117 0.223 0.000 1.045 72 I CA -0.501 60.894 61.300 0.157 0.000 1.340 72 I CB 0.470 38.508 38.000 0.064 0.000 1.436 72 I HN 0.597 nan 8.210 nan 0.000 0.567 73 Q N 3.473 123.365 119.800 0.154 0.000 2.315 73 Q HA 0.078 4.418 4.340 0.000 0.000 0.289 73 Q C 0.313 176.230 176.000 -0.138 0.000 1.044 73 Q CA 0.362 56.106 55.803 -0.099 0.000 0.920 73 Q CB 1.164 29.764 28.738 -0.231 0.000 1.214 73 Q HN 0.734 nan 8.270 nan 0.000 0.392 74 M N 1.220 120.671 119.600 -0.248 0.000 2.435 74 M HA 0.043 4.523 4.480 0.000 0.000 0.265 74 M C -0.568 175.277 176.300 -0.760 0.000 1.104 74 M CA 0.977 55.971 55.300 -0.509 0.000 1.140 74 M CB 0.577 32.768 32.600 -0.682 0.000 1.372 74 M HN 0.510 nan 8.290 nan 0.000 0.456 75 Y N -1.199 119.019 120.300 -0.136 0.000 2.492 75 Y HA 0.450 5.000 4.550 -0.000 0.000 0.346 75 Y C -0.565 175.295 175.900 -0.068 0.000 0.997 75 Y CA -1.265 56.801 58.100 -0.056 0.000 1.025 75 Y CB 1.745 40.225 38.460 0.034 0.000 1.263 75 Y HN -0.280 nan 8.280 nan 0.000 0.454 76 T N 2.434 117.067 114.554 0.131 0.000 3.186 76 T HA 0.221 4.571 4.350 0.000 0.000 0.320 76 T C -1.367 173.374 174.700 0.067 0.000 0.955 76 T CA -0.887 61.266 62.100 0.088 0.000 1.030 76 T CB 0.560 69.469 68.868 0.068 0.000 1.013 76 T HN 0.535 nan 8.240 nan 0.000 0.454 77 N N 3.282 122.012 118.700 0.050 0.000 2.682 77 N HA 0.211 4.951 4.740 0.000 0.000 0.252 77 N C 0.916 176.358 175.510 -0.114 0.000 1.081 77 N CA -0.457 52.585 53.050 -0.014 0.000 0.844 77 N CB 1.192 39.693 38.487 0.024 0.000 1.167 77 N HN 0.286 nan 8.380 nan 0.000 0.523 78 V N 1.676 121.440 119.914 -0.249 0.000 2.626 78 V HA -0.140 3.980 4.120 0.000 0.000 0.252 78 V C 1.478 177.413 176.094 -0.265 0.000 1.067 78 V CA 1.327 63.342 62.300 -0.475 0.000 1.081 78 V CB -0.201 31.259 31.823 -0.605 0.000 0.686 78 V HN 0.498 nan 8.190 nan 0.000 0.468 79 D N -0.142 120.163 120.400 -0.160 0.000 2.117 79 D HA -0.128 4.512 4.640 0.000 0.000 0.198 79 D C 2.234 178.482 176.300 -0.087 0.000 0.982 79 D CA 1.022 54.957 54.000 -0.108 0.000 0.828 79 D CB -0.187 40.566 40.800 -0.079 0.000 0.967 79 D HN 0.359 nan 8.370 nan 0.000 0.464 80 Q N 0.374 120.128 119.800 -0.077 0.000 2.451 80 Q HA -0.039 4.301 4.340 0.000 0.000 0.206 80 Q C -0.074 175.905 176.000 -0.034 0.000 0.947 80 Q CA 0.259 56.027 55.803 -0.058 0.000 0.937 80 Q CB 0.102 28.806 28.738 -0.057 0.000 1.025 80 Q HN 0.214 nan 8.270 nan 0.000 0.511 81 D N -0.550 119.831 120.400 -0.032 0.000 2.870 81 D HA -0.195 4.445 4.640 0.000 0.000 0.228 81 D C -1.229 175.115 176.300 0.075 0.000 1.147 81 D CA 0.317 54.345 54.000 0.047 0.000 0.757 81 D CB -1.037 39.818 40.800 0.091 0.000 1.091 81 D HN 0.177 nan 8.370 nan 0.000 0.429 82 L N -0.281 120.981 121.223 0.065 0.000 2.362 82 L HA 0.775 5.115 4.340 0.000 0.000 0.275 82 L C -1.154 175.802 176.870 0.142 0.000 0.998 82 L CA -0.749 54.147 54.840 0.094 0.000 0.820 82 L CB 2.208 44.294 42.059 0.047 0.000 1.270 82 L HN -0.135 nan 8.230 nan 0.000 0.415 83 V N 3.338 123.331 119.914 0.132 0.000 2.925 83 V HA 0.938 5.058 4.120 0.000 0.000 0.311 83 V C -0.100 175.926 176.094 -0.113 0.000 1.104 83 V CA -0.163 62.115 62.300 -0.037 0.000 0.954 83 V CB 2.150 33.839 31.823 -0.223 0.000 1.022 83 V HN 0.940 nan 8.190 nan 0.000 0.427 84 G N 3.153 111.758 108.800 -0.325 0.000 2.701 84 G HA2 0.650 4.610 3.960 0.000 0.000 0.300 84 G HA3 0.650 4.610 3.960 0.000 0.000 0.300 84 G C -1.607 172.996 174.900 -0.495 0.000 1.410 84 G CA -0.395 44.395 45.100 -0.516 0.000 1.014 84 G HN 0.498 nan 8.290 nan 0.000 0.509 85 W N 0.852 122.037 121.300 -0.192 0.000 2.736 85 W HA 0.440 5.100 4.660 -0.000 0.000 0.355 85 W C -2.312 174.099 176.519 -0.180 0.000 1.102 85 W CA -2.130 55.127 57.345 -0.147 0.000 1.164 85 W CB 1.803 31.206 29.460 -0.096 0.000 1.422 85 W HN 0.293 nan 8.180 nan 0.000 0.572 86 P HA 0.073 nan 4.420 nan 0.000 0.266 86 P C -0.228 177.089 177.300 0.028 0.000 1.195 86 P CA 0.185 63.303 63.100 0.029 0.000 0.768 86 P CB 0.306 32.016 31.700 0.016 0.000 0.838 87 A N 5.092 127.913 122.820 0.002 0.000 2.520 87 A HA 0.346 4.666 4.320 0.000 0.000 0.245 87 A C -1.631 175.946 177.584 -0.012 0.000 1.072 87 A CA -0.643 51.395 52.037 0.002 0.000 0.761 87 A CB -1.233 17.772 19.000 0.008 0.000 1.004 87 A HN 0.443 nan 8.150 nan 0.000 0.499 88 P HA 0.174 nan 4.420 nan 0.000 0.277 88 P C -0.544 176.733 177.300 -0.038 0.000 1.271 88 P CA -0.521 62.547 63.100 -0.053 0.000 0.795 88 P CB 0.444 32.093 31.700 -0.085 0.000 1.101 89 Q N -0.679 119.095 119.800 -0.043 0.000 2.361 89 Q HA 0.323 4.663 4.340 0.000 0.000 0.276 89 Q C 1.028 177.008 176.000 -0.033 0.000 1.022 89 Q CA 1.075 56.858 55.803 -0.034 0.000 0.898 89 Q CB -0.094 28.623 28.738 -0.036 0.000 1.246 89 Q HN 0.893 nan 8.270 nan 0.000 0.410 90 G N 1.181 109.967 108.800 -0.024 0.000 2.157 90 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 90 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 90 G C 0.024 174.915 174.900 -0.015 0.000 0.979 90 G CA 0.275 45.362 45.100 -0.021 0.000 0.650 90 G HN 0.745 nan 8.290 nan 0.000 0.529 91 S N -0.891 114.803 115.700 -0.010 0.000 2.638 91 S HA 0.925 5.395 4.470 0.000 0.000 0.302 91 S C -0.263 174.342 174.600 0.008 0.000 1.096 91 S CA 0.037 58.237 58.200 0.001 0.000 0.953 91 S CB 2.449 65.651 63.200 0.003 0.000 1.107 91 S HN 1.352 nan 8.310 nan 0.000 0.503 92 R N -0.075 120.436 120.500 0.017 0.000 2.799 92 R HA 0.752 5.092 4.340 0.000 0.000 0.270 92 R C -1.286 175.035 176.300 0.034 0.000 1.010 92 R CA -0.787 55.325 56.100 0.021 0.000 0.916 92 R CB 1.326 31.635 30.300 0.015 0.000 1.228 92 R HN 0.496 nan 8.270 nan 0.000 0.469 93 S N 1.314 117.035 115.700 0.035 0.000 2.508 93 S HA 0.359 4.830 4.470 0.000 0.000 0.284 93 S C 0.081 174.701 174.600 0.033 0.000 1.192 93 S CA -0.811 57.419 58.200 0.051 0.000 1.070 93 S CB 0.714 63.947 63.200 0.056 0.000 1.004 93 S HN 0.348 nan 8.310 nan 0.000 0.493 94 L N 2.710 123.961 121.223 0.046 0.000 2.461 94 L HA 0.179 4.519 4.340 0.000 0.000 0.272 94 L C 0.639 177.492 176.870 -0.028 0.000 1.197 94 L CA -0.016 54.833 54.840 0.015 0.000 0.836 94 L CB 0.531 42.617 42.059 0.044 0.000 1.105 94 L HN 0.554 nan 8.230 nan 0.000 0.477 95 T N 3.741 118.213 114.554 -0.137 0.000 2.856 95 T HA 0.288 4.638 4.350 0.000 0.000 0.292 95 T C -2.325 172.268 174.700 -0.179 0.000 0.980 95 T CA -1.111 60.850 62.100 -0.233 0.000 1.091 95 T CB 1.289 69.834 68.868 -0.538 0.000 0.936 95 T HN 0.330 nan 8.240 nan 0.000 0.503 96 P HA 0.137 nan 4.420 nan 0.000 0.271 96 P C -0.053 177.276 177.300 0.048 0.000 1.218 96 P CA -0.659 62.430 63.100 -0.019 0.000 0.780 96 P CB 0.320 32.010 31.700 -0.017 0.000 0.901 97 C N 3.342 122.704 119.300 0.103 0.000 2.634 97 C HA 0.168 4.628 4.460 0.000 0.000 0.418 97 C C 1.617 176.669 174.990 0.103 0.000 1.373 97 C CA 1.007 60.115 59.018 0.150 0.000 1.756 97 C CB -1.373 26.419 27.740 0.088 0.000 2.589 97 C HN 0.769 nan 8.230 nan 0.000 0.602 98 T N 0.847 115.474 114.554 0.121 0.000 3.145 98 T HA 0.071 4.421 4.350 0.000 0.000 0.281 98 T C 0.910 175.639 174.700 0.049 0.000 1.003 98 T CA 0.433 62.577 62.100 0.073 0.000 0.901 98 T CB -0.773 68.140 68.868 0.075 0.000 1.112 98 T HN 0.986 nan 8.240 nan 0.000 0.535 99 C N 0.178 119.501 119.300 0.038 0.000 2.926 99 C HA 0.700 5.160 4.460 0.000 0.000 0.272 99 C C 2.263 177.262 174.990 0.015 0.000 1.249 99 C CA -0.113 58.914 59.018 0.016 0.000 1.691 99 C CB -1.290 26.446 27.740 -0.006 0.000 1.983 99 C HN 0.791 nan 8.230 nan 0.000 0.615 100 G N 1.882 110.695 108.800 0.021 0.000 2.233 100 G HA2 -0.268 3.692 3.960 0.000 0.000 0.270 100 G HA3 -0.268 3.692 3.960 0.000 0.000 0.270 100 G C 0.265 175.174 174.900 0.014 0.000 1.011 100 G CA 0.840 45.952 45.100 0.020 0.000 0.762 100 G HN 1.102 nan 8.290 nan 0.000 0.511 101 S N -1.205 114.500 115.700 0.009 0.000 2.589 101 S HA 0.530 5.000 4.470 0.000 0.000 0.265 101 S C 1.472 176.069 174.600 -0.005 0.000 1.342 101 S CA 0.800 59.001 58.200 0.002 0.000 1.005 101 S CB 1.157 64.359 63.200 0.003 0.000 0.909 101 S HN 0.503 nan 8.310 nan 0.000 0.555 102 S N 0.953 116.644 115.700 -0.015 0.000 2.559 102 S HA 0.213 4.683 4.470 0.000 0.000 0.226 102 S C -0.777 173.780 174.600 -0.071 0.000 1.000 102 S CA -0.427 57.759 58.200 -0.024 0.000 0.948 102 S CB 0.076 63.271 63.200 -0.008 0.000 0.870 102 S HN 0.718 nan 8.310 nan 0.000 0.497 103 D N 2.539 122.886 120.400 -0.089 0.000 2.347 103 D HA 0.319 4.959 4.640 0.000 0.000 0.235 103 D C -0.319 175.787 176.300 -0.323 0.000 1.149 103 D CA 0.131 54.015 54.000 -0.194 0.000 0.850 103 D CB 0.980 41.717 40.800 -0.105 0.000 1.061 103 D HN 0.260 nan 8.370 nan 0.000 0.487 104 L N 1.697 122.628 121.223 -0.487 0.000 2.313 104 L HA 0.545 4.885 4.340 0.000 0.000 0.268 104 L C -0.850 175.542 176.870 -0.798 0.000 1.010 104 L CA -1.122 53.449 54.840 -0.449 0.000 0.814 104 L CB 1.197 43.074 42.059 -0.303 0.000 1.304 104 L HN 0.257 nan 8.230 nan 0.000 0.441 105 Y N 0.994 121.240 120.300 -0.090 0.000 2.361 105 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 105 Y C -0.527 175.316 175.900 -0.094 0.000 1.044 105 Y CA -0.402 57.654 58.100 -0.072 0.000 1.085 105 Y CB 2.003 40.434 38.460 -0.048 0.000 1.194 105 Y HN 0.336 nan 8.280 nan 0.000 0.438 106 L N 4.314 125.538 121.223 0.001 0.000 2.307 106 L HA 0.794 5.134 4.340 0.000 0.000 0.282 106 L C -1.126 175.721 176.870 -0.038 0.000 1.051 106 L CA -0.819 53.973 54.840 -0.080 0.000 0.804 106 L CB 0.837 42.768 42.059 -0.213 0.000 1.197 106 L HN 0.471 nan 8.230 nan 0.000 0.431 107 V N 3.161 123.052 119.914 -0.038 0.000 2.459 107 V HA 0.479 4.600 4.120 0.000 0.000 0.295 107 V C 0.369 176.435 176.094 -0.048 0.000 1.029 107 V CA -0.464 61.822 62.300 -0.023 0.000 0.874 107 V CB 1.732 33.557 31.823 0.004 0.000 0.985 107 V HN 0.904 nan 8.190 nan 0.000 0.438 108 T N 1.343 115.856 114.554 -0.069 0.000 2.923 108 T HA 0.390 4.740 4.350 0.000 0.000 0.281 108 T C 1.103 175.748 174.700 -0.092 0.000 0.995 108 T CA -0.538 61.507 62.100 -0.092 0.000 0.985 108 T CB 1.220 69.987 68.868 -0.169 0.000 1.114 108 T HN 0.743 nan 8.240 nan 0.000 0.548 109 R N -0.212 120.199 120.500 -0.149 0.000 2.293 109 R HA -0.063 4.277 4.340 0.000 0.000 0.219 109 R C 1.059 177.144 176.300 -0.358 0.000 1.091 109 R CA 1.155 57.113 56.100 -0.237 0.000 1.004 109 R CB -0.624 29.508 30.300 -0.280 0.000 0.865 109 R HN 0.702 nan 8.270 nan 0.000 0.469 110 H N 0.222 119.246 119.070 -0.076 0.000 2.551 110 H HA 0.313 4.869 4.556 0.000 0.000 0.271 110 H C 0.910 176.205 175.328 -0.055 0.000 0.984 110 H CA 0.473 56.479 56.048 -0.070 0.000 1.164 110 H CB 0.943 30.645 29.762 -0.101 0.000 1.437 110 H HN 0.414 nan 8.280 nan 0.000 0.550 111 A N 1.080 123.904 122.820 0.006 0.000 2.945 111 A HA -0.186 4.134 4.320 0.000 0.000 0.251 111 A C -0.160 177.433 177.584 0.014 0.000 1.355 111 A CA 0.766 52.806 52.037 0.006 0.000 0.905 111 A CB -1.801 17.206 19.000 0.012 0.000 1.104 111 A HN 0.362 nan 8.150 nan 0.000 0.733 112 D N -0.491 119.911 120.400 0.002 0.000 2.339 112 D HA 0.463 5.103 4.640 0.000 0.000 0.245 112 D C 0.176 176.490 176.300 0.023 0.000 1.115 112 D CA 0.195 54.208 54.000 0.021 0.000 0.917 112 D CB 1.483 42.281 40.800 -0.003 0.000 1.192 112 D HN 0.259 nan 8.370 nan 0.000 0.428 113 V N 2.723 122.674 119.914 0.062 0.000 2.417 113 V HA 0.379 4.499 4.120 0.000 0.000 0.291 113 V C 0.253 176.424 176.094 0.127 0.000 1.024 113 V CA -0.655 61.691 62.300 0.077 0.000 0.861 113 V CB 1.382 33.236 31.823 0.052 0.000 0.985 113 V HN 0.343 nan 8.190 nan 0.000 0.436 114 I N 7.160 127.801 120.570 0.118 0.000 2.410 114 I HA 0.396 4.566 4.170 0.000 0.000 0.286 114 I C -2.505 173.655 176.117 0.071 0.000 1.009 114 I CA -2.044 59.319 61.300 0.106 0.000 1.111 114 I CB 2.544 40.587 38.000 0.071 0.000 1.262 114 I HN 0.427 nan 8.210 nan 0.000 0.443 115 P HA 0.205 nan 4.420 nan 0.000 0.271 115 P C -0.948 176.259 177.300 -0.154 0.000 1.216 115 P CA -0.153 62.884 63.100 -0.105 0.000 0.776 115 P CB 0.981 32.673 31.700 -0.014 0.000 0.881 116 V N 3.500 123.252 119.914 -0.269 0.000 2.733 116 V HA 0.432 4.552 4.120 0.000 0.000 0.306 116 V C -0.074 175.912 176.094 -0.180 0.000 1.084 116 V CA -0.769 61.429 62.300 -0.169 0.000 0.905 116 V CB 2.279 34.014 31.823 -0.147 0.000 1.010 116 V HN 0.387 nan 8.190 nan 0.000 0.424 117 R N 3.441 123.885 120.500 -0.093 0.000 2.312 117 R HA 0.487 4.827 4.340 0.000 0.000 0.311 117 R C -0.063 176.231 176.300 -0.011 0.000 1.004 117 R CA -0.403 55.657 56.100 -0.066 0.000 0.902 117 R CB 0.829 31.105 30.300 -0.041 0.000 1.073 117 R HN 0.747 nan 8.270 nan 0.000 0.457 118 R N 3.638 124.140 120.500 0.002 0.000 2.389 118 R HA 0.123 4.463 4.340 0.000 0.000 0.295 118 R C 0.087 176.427 176.300 0.067 0.000 1.075 118 R CA -0.206 55.943 56.100 0.080 0.000 1.005 118 R CB 0.554 30.907 30.300 0.087 0.000 0.987 118 R HN 0.653 nan 8.270 nan 0.000 0.452 119 R N 2.827 123.377 120.500 0.083 0.000 2.009 119 R HA 0.243 4.583 4.340 0.000 0.000 0.206 119 R C 0.894 177.212 176.300 0.030 0.000 1.356 119 R CA 0.903 57.029 56.100 0.042 0.000 1.088 119 R CB -0.719 29.599 30.300 0.030 0.000 0.959 119 R HN 0.735 nan 8.270 nan 0.000 0.469 120 G N 0.165 108.972 108.800 0.012 0.000 2.828 120 G HA2 0.174 4.134 3.960 0.000 0.000 0.244 120 G HA3 0.174 4.134 3.960 0.000 0.000 0.244 120 G C -0.064 174.815 174.900 -0.036 0.000 1.365 120 G CA -0.292 44.796 45.100 -0.020 0.000 1.041 120 G HN -0.009 nan 8.290 nan 0.000 0.560 121 D N -0.324 120.029 120.400 -0.077 0.000 2.158 121 D HA -0.120 4.520 4.640 0.000 0.000 0.197 121 D C 2.299 178.421 176.300 -0.296 0.000 0.995 121 D CA 2.091 56.032 54.000 -0.099 0.000 0.846 121 D CB 0.096 40.837 40.800 -0.099 0.000 0.941 121 D HN 0.346 nan 8.370 nan 0.000 0.456 122 S N -1.653 113.745 115.700 -0.504 0.000 2.937 122 S HA 0.317 4.787 4.470 0.000 0.000 0.252 122 S C 0.222 174.214 174.600 -1.014 0.000 1.022 122 S CA -0.734 56.836 58.200 -1.051 0.000 1.079 122 S CB 0.953 63.811 63.200 -0.571 0.000 1.035 122 S HN -0.024 nan 8.310 nan 0.000 0.594 123 R N 0.502 120.693 120.500 -0.515 0.000 2.744 123 R HA 0.822 5.162 4.340 0.000 0.000 0.279 123 R C -0.430 175.995 176.300 0.208 0.000 0.977 123 R CA 0.146 56.186 56.100 -0.100 0.000 0.906 123 R CB 1.565 31.829 30.300 -0.060 0.000 1.197 123 R HN 0.302 nan 8.270 nan 0.000 0.463 124 G N 0.574 109.543 108.800 0.281 0.000 2.704 124 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 124 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 124 G C -1.621 173.352 174.900 0.123 0.000 1.421 124 G CA -0.580 44.645 45.100 0.208 0.000 0.870 124 G HN 0.714 nan 8.290 nan 0.000 0.492 125 S N 0.284 116.021 115.700 0.062 0.000 2.503 125 S HA 0.705 5.175 4.470 0.000 0.000 0.301 125 S C 0.011 174.617 174.600 0.011 0.000 1.087 125 S CA -0.861 57.363 58.200 0.040 0.000 1.042 125 S CB 1.546 64.763 63.200 0.028 0.000 1.043 125 S HN 0.650 nan 8.310 nan 0.000 0.489 126 L N 2.833 124.064 121.223 0.012 0.000 2.461 126 L HA 0.155 4.495 4.340 0.000 0.000 0.272 126 L C 1.389 178.252 176.870 -0.011 0.000 1.197 126 L CA -0.543 54.294 54.840 -0.005 0.000 0.836 126 L CB -0.076 41.988 42.059 0.008 0.000 1.105 126 L HN 0.735 nan 8.230 nan 0.000 0.477 127 L N 1.045 122.255 121.223 -0.022 0.000 2.217 127 L HA -0.023 4.317 4.340 0.000 0.000 0.211 127 L C 0.485 177.349 176.870 -0.010 0.000 1.107 127 L CA 1.041 55.871 54.840 -0.017 0.000 0.783 127 L CB -0.119 41.928 42.059 -0.020 0.000 0.919 127 L HN 0.625 nan 8.230 nan 0.000 0.442 128 S N -0.401 115.293 115.700 -0.009 0.000 2.652 128 S HA 0.382 4.852 4.470 0.000 0.000 0.252 128 S C -2.356 172.232 174.600 -0.020 0.000 1.219 128 S CA -0.927 57.263 58.200 -0.017 0.000 1.151 128 S CB 1.764 64.950 63.200 -0.023 0.000 1.080 128 S HN -0.110 nan 8.310 nan 0.000 0.481 129 P HA 0.202 nan 4.420 nan 0.000 0.267 129 P C -0.403 176.880 177.300 -0.029 0.000 1.200 129 P CA -0.172 62.924 63.100 -0.006 0.000 0.772 129 P CB 0.524 32.224 31.700 0.000 0.000 0.855 130 R N 2.355 122.847 120.500 -0.013 0.000 2.837 130 R HA 0.521 4.861 4.340 0.000 0.000 0.271 130 R C -2.791 173.515 176.300 0.010 0.000 0.993 130 R CA -2.490 53.576 56.100 -0.057 0.000 0.931 130 R CB 0.071 30.301 30.300 -0.117 0.000 1.206 130 R HN 0.248 nan 8.270 nan 0.000 0.474 131 P HA 0.021 nan 4.420 nan 0.000 0.266 131 P C 0.947 178.315 177.300 0.113 0.000 1.193 131 P CA 0.007 63.136 63.100 0.048 0.000 0.770 131 P CB 0.782 32.505 31.700 0.037 0.000 0.836 132 I N 2.321 122.955 120.570 0.106 0.000 2.264 132 I HA -0.296 3.874 4.170 0.000 0.000 0.248 132 I C 2.083 178.297 176.117 0.162 0.000 1.111 132 I CA 2.230 63.610 61.300 0.133 0.000 1.382 132 I CB -0.233 37.831 38.000 0.106 0.000 1.060 132 I HN 0.409 nan 8.210 nan 0.000 0.418 133 S N -0.275 115.513 115.700 0.147 0.000 2.440 133 S HA -0.323 4.148 4.470 0.000 0.000 0.240 133 S C 2.039 176.766 174.600 0.210 0.000 1.014 133 S CA 1.270 59.564 58.200 0.156 0.000 0.980 133 S CB -1.042 62.232 63.200 0.124 0.000 0.775 133 S HN 0.688 nan 8.310 nan 0.000 0.499 134 Y N 1.683 122.030 120.300 0.079 0.000 2.293 134 Y HA 0.154 4.704 4.550 0.000 0.000 0.291 134 Y C 1.912 177.883 175.900 0.119 0.000 1.137 134 Y CA 1.269 59.418 58.100 0.081 0.000 1.202 134 Y CB 0.043 38.530 38.460 0.045 0.000 0.990 134 Y HN 0.255 nan 8.280 nan 0.000 0.537 135 L N 0.164 121.496 121.223 0.182 0.000 2.585 135 L HA 0.068 4.408 4.340 0.000 0.000 0.226 135 L C 0.736 177.727 176.870 0.201 0.000 1.113 135 L CA 0.154 55.071 54.840 0.129 0.000 0.876 135 L CB -0.391 41.768 42.059 0.166 0.000 1.072 135 L HN -0.057 nan 8.230 nan 0.000 0.468 136 K N 1.474 121.984 120.400 0.184 0.000 2.451 136 K HA 0.169 4.489 4.320 0.000 0.000 0.280 136 K C 1.011 177.709 176.600 0.163 0.000 1.020 136 K CA 0.947 57.342 56.287 0.180 0.000 1.008 136 K CB 0.470 33.061 32.500 0.152 0.000 0.917 136 K HN 0.252 nan 8.250 nan 0.000 0.478 137 G N 2.461 111.371 108.800 0.182 0.000 2.143 137 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 137 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 137 G C 0.372 175.384 174.900 0.186 0.000 0.991 137 G CA 0.487 45.692 45.100 0.176 0.000 0.689 137 G HN 0.588 nan 8.290 nan 0.000 0.522 138 S N -0.498 115.361 115.700 0.264 0.000 2.559 138 S HA 0.591 5.061 4.470 0.000 0.000 0.226 138 S C 1.303 176.198 174.600 0.492 0.000 1.000 138 S CA 0.620 59.001 58.200 0.301 0.000 0.948 138 S CB 0.621 63.954 63.200 0.221 0.000 0.870 138 S HN 1.552 nan 8.310 nan 0.000 0.497 139 A N 0.960 124.007 122.820 0.378 0.000 2.520 139 A HA 0.505 4.825 4.320 0.000 0.000 0.245 139 A C 1.459 179.185 177.584 0.237 0.000 1.072 139 A CA 0.700 52.821 52.037 0.140 0.000 0.761 139 A CB -0.545 18.417 19.000 -0.064 0.000 1.004 139 A HN 0.931 nan 8.150 nan 0.000 0.499 140 G N 1.434 110.362 108.800 0.213 0.000 2.213 140 G HA2 0.026 3.986 3.960 0.000 0.000 0.226 140 G HA3 0.026 3.986 3.960 0.000 0.000 0.226 140 G C 0.848 175.897 174.900 0.250 0.000 0.992 140 G CA 0.304 45.553 45.100 0.250 0.000 0.632 140 G HN 1.863 nan 8.290 nan 0.000 0.511 141 G N 0.535 109.502 108.800 0.280 0.000 2.562 141 G HA2 0.665 4.626 3.960 0.000 0.000 0.275 141 G HA3 0.665 4.626 3.960 0.000 0.000 0.275 141 G C -2.220 172.787 174.900 0.178 0.000 1.196 141 G CA -0.488 44.737 45.100 0.209 0.000 0.908 141 G HN 0.305 nan 8.290 nan 0.000 0.524 142 P HA 0.438 nan 4.420 nan 0.000 0.285 142 P C -1.040 176.269 177.300 0.016 0.000 1.269 142 P CA -0.710 62.431 63.100 0.069 0.000 0.844 142 P CB 1.998 33.733 31.700 0.058 0.000 1.094 143 L N 1.880 123.071 121.223 -0.053 0.000 2.296 143 L HA 0.410 4.750 4.340 0.000 0.000 0.286 143 L C 0.154 176.970 176.870 -0.089 0.000 1.023 143 L CA -0.363 54.393 54.840 -0.141 0.000 0.812 143 L CB 0.800 42.623 42.059 -0.394 0.000 1.223 143 L HN 0.179 nan 8.230 nan 0.000 0.421 144 L N 2.779 123.998 121.223 -0.008 0.000 2.331 144 L HA 0.603 4.943 4.340 0.000 0.000 0.275 144 L C 0.278 177.209 176.870 0.102 0.000 1.022 144 L CA -0.890 53.988 54.840 0.063 0.000 0.812 144 L CB 1.671 43.792 42.059 0.103 0.000 1.257 144 L HN 0.725 nan 8.230 nan 0.000 0.435 145 C N 0.145 119.497 119.300 0.087 0.000 2.517 145 C HA 0.461 4.921 4.460 0.000 0.000 0.357 145 C C -1.174 173.908 174.990 0.153 0.000 1.485 145 C CA -1.209 57.865 59.018 0.094 0.000 2.148 145 C CB 0.676 28.433 27.740 0.029 0.000 2.019 145 C HN 0.652 nan 8.230 nan 0.000 0.576 146 P HA 0.014 nan 4.420 nan 0.000 0.219 146 P C 1.339 178.607 177.300 -0.054 0.000 1.146 146 P CA 2.479 65.629 63.100 0.083 0.000 0.808 146 P CB -0.194 31.548 31.700 0.070 0.000 0.779 147 A N -0.996 121.753 122.820 -0.118 0.000 2.208 147 A HA 0.384 4.704 4.320 0.000 0.000 0.209 147 A C 1.741 179.208 177.584 -0.195 0.000 1.161 147 A CA 0.895 52.775 52.037 -0.262 0.000 0.782 147 A CB -1.241 17.423 19.000 -0.561 0.000 0.816 147 A HN 0.245 nan 8.150 nan 0.000 0.477 148 G N -1.314 107.452 108.800 -0.055 0.000 2.143 148 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 148 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 148 G C 0.070 175.097 174.900 0.211 0.000 0.981 148 G CA 0.502 45.635 45.100 0.055 0.000 0.665 148 G HN 0.794 nan 8.290 nan 0.000 0.528 149 H N 0.071 119.150 119.070 0.015 0.000 2.509 149 H HA 0.601 5.157 4.556 0.000 0.000 0.359 149 H C 0.749 176.081 175.328 0.006 0.000 1.253 149 H CA -0.487 55.568 56.048 0.012 0.000 1.373 149 H CB 1.277 31.046 29.762 0.011 0.000 1.555 149 H HN 0.440 nan 8.280 nan 0.000 0.586 150 A N 1.421 124.308 122.820 0.112 0.000 2.320 150 A HA 0.279 4.599 4.320 0.000 0.000 0.287 150 A C 0.671 178.264 177.584 0.015 0.000 1.181 150 A CA -0.492 51.570 52.037 0.041 0.000 0.831 150 A CB 0.478 19.488 19.000 0.016 0.000 1.102 150 A HN 0.531 nan 8.150 nan 0.000 0.513 151 V N 2.247 122.140 119.914 -0.035 0.000 3.212 151 V HA 0.408 4.528 4.120 0.000 0.000 0.244 151 V C 1.238 177.296 176.094 -0.060 0.000 1.151 151 V CA 1.416 63.679 62.300 -0.062 0.000 1.119 151 V CB 0.131 31.871 31.823 -0.139 0.000 0.838 151 V HN 1.205 nan 8.190 nan 0.000 0.470 152 G N -0.916 107.819 108.800 -0.108 0.000 2.495 152 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 152 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 152 G C -2.009 172.906 174.900 0.025 0.000 1.397 152 G CA -0.667 44.443 45.100 0.015 0.000 0.790 152 G HN -0.013 nan 8.290 nan 0.000 0.486 153 L N 0.881 122.178 121.223 0.123 0.000 2.313 153 L HA 0.436 4.776 4.340 0.000 0.000 0.283 153 L C -0.361 176.672 176.870 0.272 0.000 1.013 153 L CA -0.846 54.083 54.840 0.149 0.000 0.816 153 L CB 1.748 43.864 42.059 0.095 0.000 1.236 153 L HN 0.567 nan 8.230 nan 0.000 0.419 154 F N 4.106 124.124 119.950 0.114 0.000 2.571 154 F HA 0.027 4.554 4.527 -0.000 0.000 0.390 154 F C 1.230 177.126 175.800 0.159 0.000 1.043 154 F CA 0.538 58.627 58.000 0.150 0.000 1.164 154 F CB 0.273 39.336 39.000 0.106 0.000 1.049 154 F HN 0.501 nan 8.300 nan 0.000 0.552 155 R N 3.833 124.234 120.500 -0.166 0.000 2.074 155 R HA 0.509 4.849 4.340 0.000 0.000 0.218 155 R C -0.504 175.525 176.300 -0.451 0.000 1.137 155 R CA 0.869 56.843 56.100 -0.210 0.000 0.998 155 R CB 0.170 30.448 30.300 -0.036 0.000 0.895 155 R HN 0.694 nan 8.270 nan 0.000 0.442 156 A N -0.229 122.242 122.820 -0.581 0.000 2.594 156 A HA 0.616 4.936 4.320 0.000 0.000 0.296 156 A C -1.536 176.022 177.584 -0.043 0.000 1.061 156 A CA -0.409 51.367 52.037 -0.435 0.000 0.689 156 A CB 1.125 20.001 19.000 -0.206 0.000 1.280 156 A HN 0.287 nan 8.150 nan 0.000 0.406 157 A N 0.751 123.664 122.820 0.155 0.000 2.450 157 A HA 0.534 4.854 4.320 0.000 0.000 0.255 157 A C -0.002 177.673 177.584 0.151 0.000 1.096 157 A CA -0.066 52.161 52.037 0.316 0.000 0.778 157 A CB -0.145 19.042 19.000 0.312 0.000 1.031 157 A HN 1.499 nan 8.150 nan 0.000 0.494 158 V N 3.261 123.264 119.914 0.148 0.000 2.334 158 V HA 0.187 4.307 4.120 0.000 0.000 0.267 158 V C 0.070 176.208 176.094 0.074 0.000 1.040 158 V CA -0.472 61.879 62.300 0.084 0.000 0.866 158 V CB 0.174 32.042 31.823 0.075 0.000 1.019 158 V HN 0.939 nan 8.190 nan 0.000 0.468 159 C N 4.003 123.336 119.300 0.055 0.000 2.355 159 C HA 0.687 5.147 4.460 0.000 0.000 0.332 159 C C 0.716 175.726 174.990 0.033 0.000 1.255 159 C CA -0.215 58.832 59.018 0.049 0.000 1.792 159 C CB 1.395 29.164 27.740 0.048 0.000 2.300 159 C HN 0.877 nan 8.230 nan 0.000 0.515 160 T N 3.781 118.354 114.554 0.031 0.000 2.892 160 T HA 0.394 4.744 4.350 0.000 0.000 0.311 160 T C -0.171 174.542 174.700 0.022 0.000 1.033 160 T CA -0.418 61.695 62.100 0.022 0.000 0.991 160 T CB 0.386 69.265 68.868 0.019 0.000 0.981 160 T HN 0.757 nan 8.240 nan 0.000 0.457 161 R N 2.071 122.583 120.500 0.020 0.000 3.146 161 R HA -0.202 4.138 4.340 0.000 0.000 0.250 161 R C 1.173 177.487 176.300 0.023 0.000 0.912 161 R CA 0.694 56.805 56.100 0.018 0.000 0.633 161 R CB -1.786 28.522 30.300 0.014 0.000 1.180 161 R HN 1.265 nan 8.270 nan 0.000 0.464 162 G N -1.046 107.772 108.800 0.029 0.000 2.166 162 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 162 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 162 G C 0.087 175.012 174.900 0.042 0.000 0.986 162 G CA 0.321 45.443 45.100 0.037 0.000 0.683 162 G HN 0.388 nan 8.290 nan 0.000 0.527 163 V N 0.432 120.370 119.914 0.040 0.000 2.443 163 V HA 0.757 4.877 4.120 0.000 0.000 0.293 163 V C 0.484 176.609 176.094 0.051 0.000 1.021 163 V CA -0.510 61.813 62.300 0.039 0.000 0.848 163 V CB 1.623 33.460 31.823 0.023 0.000 0.998 163 V HN 1.047 nan 8.190 nan 0.000 0.424 164 A N 4.269 127.131 122.820 0.069 0.000 2.354 164 A HA 0.565 4.885 4.320 0.000 0.000 0.281 164 A C 0.692 178.315 177.584 0.065 0.000 1.174 164 A CA -0.130 51.958 52.037 0.086 0.000 0.828 164 A CB 0.367 19.440 19.000 0.123 0.000 1.099 164 A HN 0.915 nan 8.150 nan 0.000 0.516 165 K N 0.904 121.340 120.400 0.061 0.000 2.435 165 K HA 0.447 4.767 4.320 0.000 0.000 0.199 165 K C 0.403 177.034 176.600 0.052 0.000 1.153 165 K CA 0.885 57.199 56.287 0.044 0.000 0.974 165 K CB 0.749 33.270 32.500 0.034 0.000 0.997 165 K HN 0.842 nan 8.250 nan 0.000 0.547 166 A N 0.394 123.260 122.820 0.076 0.000 2.564 166 A HA 0.680 5.000 4.320 0.000 0.000 0.288 166 A C -1.468 176.209 177.584 0.153 0.000 1.164 166 A CA -0.675 51.418 52.037 0.093 0.000 0.712 166 A CB 1.462 20.507 19.000 0.075 0.000 1.303 166 A HN -0.043 nan 8.150 nan 0.000 0.418 167 V N -1.477 118.557 119.914 0.201 0.000 2.841 167 V HA 0.751 4.871 4.120 0.000 0.000 0.310 167 V C -1.296 174.989 176.094 0.317 0.000 1.090 167 V CA -0.682 61.826 62.300 0.346 0.000 0.930 167 V CB 1.690 33.758 31.823 0.407 0.000 1.014 167 V HN 0.805 nan 8.190 nan 0.000 0.425 168 D N 3.153 123.719 120.400 0.278 0.000 2.198 168 D HA 0.744 5.385 4.640 0.000 0.000 0.245 168 D C -0.746 175.696 176.300 0.236 0.000 1.079 168 D CA 0.038 54.111 54.000 0.122 0.000 0.854 168 D CB 1.372 42.178 40.800 0.009 0.000 1.148 168 D HN 0.700 nan 8.370 nan 0.000 0.456 169 F N 1.088 121.084 119.950 0.077 0.000 2.626 169 F HA 0.587 5.114 4.527 0.000 0.000 0.311 169 F C -1.112 174.696 175.800 0.014 0.000 1.088 169 F CA -1.331 56.714 58.000 0.074 0.000 0.949 169 F CB 0.688 39.766 39.000 0.131 0.000 1.322 169 F HN 0.090 nan 8.300 nan 0.000 0.461 170 I N 4.444 125.145 120.570 0.219 0.000 2.308 170 I HA 0.265 4.435 4.170 0.000 0.000 0.293 170 I C -2.108 174.115 176.117 0.177 0.000 1.078 170 I CA -1.883 59.463 61.300 0.078 0.000 1.292 170 I CB 0.666 38.671 38.000 0.009 0.000 1.423 170 I HN 0.341 nan 8.210 nan 0.000 0.493 171 P HA -0.053 nan 4.420 nan 0.000 0.268 171 P C 0.903 178.213 177.300 0.017 0.000 1.205 171 P CA 0.020 63.222 63.100 0.170 0.000 0.771 171 P CB 1.427 33.170 31.700 0.072 0.000 0.858 172 V N 2.431 122.347 119.914 0.005 0.000 2.568 172 V HA -0.262 3.858 4.120 0.000 0.000 0.253 172 V C 1.998 178.017 176.094 -0.124 0.000 1.072 172 V CA 2.096 64.335 62.300 -0.101 0.000 1.084 172 V CB -1.058 30.724 31.823 -0.068 0.000 0.676 172 V HN 0.455 nan 8.190 nan 0.000 0.469 173 E N 0.667 120.826 120.200 -0.067 0.000 2.070 173 E HA -0.239 4.111 4.350 0.000 0.000 0.197 173 E C 1.950 178.487 176.600 -0.105 0.000 1.004 173 E CA 2.154 58.513 56.400 -0.067 0.000 0.805 173 E CB -0.538 29.140 29.700 -0.037 0.000 0.744 173 E HN 0.772 nan 8.360 nan 0.000 0.451 174 N N -0.020 118.608 118.700 -0.119 0.000 2.205 174 N HA -0.133 4.607 4.740 0.000 0.000 0.186 174 N C 1.630 177.000 175.510 -0.234 0.000 1.015 174 N CA 0.749 53.712 53.050 -0.144 0.000 0.862 174 N CB -0.091 38.319 38.487 -0.130 0.000 0.986 174 N HN 0.127 nan 8.380 nan 0.000 0.429 175 L N 1.113 122.116 121.223 -0.366 0.000 2.044 175 L HA -0.090 4.250 4.340 0.000 0.000 0.205 175 L C 2.081 178.733 176.870 -0.364 0.000 1.075 175 L CA 1.254 55.704 54.840 -0.650 0.000 0.747 175 L CB -0.627 40.794 42.059 -1.063 0.000 0.903 175 L HN 0.169 nan 8.230 nan 0.000 0.435 176 E N 0.127 120.194 120.200 -0.221 0.000 2.118 176 E HA -0.224 4.126 4.350 0.000 0.000 0.195 176 E C 2.172 178.727 176.600 -0.075 0.000 0.992 176 E CA 2.053 58.390 56.400 -0.105 0.000 0.804 176 E CB -0.066 29.592 29.700 -0.069 0.000 0.741 176 E HN 0.600 nan 8.360 nan 0.000 0.458 177 T N -2.123 112.382 114.554 -0.083 0.000 2.937 177 T HA -0.055 4.295 4.350 0.000 0.000 0.260 177 T C 2.064 176.742 174.700 -0.037 0.000 1.051 177 T CA 1.304 63.376 62.100 -0.047 0.000 1.141 177 T CB -0.408 68.436 68.868 -0.040 0.000 0.879 177 T HN -0.070 nan 8.240 nan 0.000 0.459 178 T N 2.515 117.026 114.554 -0.072 0.000 2.685 178 T HA -0.060 4.290 4.350 0.000 0.000 0.268 178 T C 1.858 176.537 174.700 -0.035 0.000 1.034 178 T CA 1.781 63.856 62.100 -0.041 0.000 1.149 178 T CB -0.527 68.297 68.868 -0.073 0.000 0.860 178 T HN 0.394 nan 8.240 nan 0.000 0.449 179 M N 0.124 119.644 119.600 -0.134 0.000 2.539 179 M HA 0.013 4.493 4.480 0.000 0.000 0.261 179 M C 1.015 177.386 176.300 0.118 0.000 1.069 179 M CA 1.109 56.366 55.300 -0.071 0.000 1.081 179 M CB -0.068 32.500 32.600 -0.053 0.000 1.412 179 M HN 0.117 nan 8.290 nan 0.000 0.482 180 R N 0.000 120.543 120.500 0.072 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.142 56.100 0.070 0.000 0.921 180 R CB 0.000 30.322 30.300 0.037 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535