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 1h0d_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVKPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAT DATA SEQUENCE ISGGGNTYYP DSVKGRFTIS RDIAKNTLYL QLRSEDTALY YcTRLGDYGM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGGGG GGGAMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 V N 3.040 122.866 119.914 -0.147 0.000 2.637 2 V HA 0.368 4.483 4.120 -0.009 0.000 0.296 2 V C 0.117 176.155 176.094 -0.094 0.000 1.046 2 V CA 0.753 62.920 62.300 -0.222 0.000 1.066 2 V CB 0.374 31.659 31.823 -0.897 0.000 0.968 2 V HN 0.305 nan 8.190 nan 0.000 0.483 3 M N 5.853 125.460 119.600 0.013 0.000 2.433 3 M HA 0.592 5.067 4.480 -0.009 0.000 0.290 3 M C -1.564 174.770 176.300 0.056 0.000 1.173 3 M CA -0.421 54.896 55.300 0.029 0.000 0.905 3 M CB 2.562 35.168 32.600 0.010 0.000 1.692 3 M HN 0.348 nan 8.290 nan 0.000 0.462 4 L N 3.290 124.544 121.223 0.050 0.000 2.457 4 L HA 0.556 4.891 4.340 -0.009 0.000 0.266 4 L C -1.164 175.725 176.870 0.031 0.000 0.979 4 L CA -0.804 54.054 54.840 0.030 0.000 0.857 4 L CB 1.797 43.881 42.059 0.042 0.000 1.213 4 L HN 0.363 nan 8.230 nan 0.000 0.418 5 V N 2.032 121.948 119.914 0.002 0.000 2.350 5 V HA 0.328 4.443 4.120 -0.009 0.000 0.276 5 V C 0.073 176.192 176.094 0.041 0.000 1.028 5 V CA -0.614 61.702 62.300 0.027 0.000 0.860 5 V CB 1.428 33.256 31.823 0.007 0.000 0.990 5 V HN 0.639 nan 8.190 nan 0.000 0.453 6 E N 2.840 123.096 120.200 0.094 0.000 2.283 6 E HA 0.758 5.102 4.350 -0.009 0.000 0.267 6 E C -0.008 176.665 176.600 0.123 0.000 1.045 6 E CA -0.188 56.304 56.400 0.154 0.000 0.884 6 E CB 1.643 31.491 29.700 0.246 0.000 1.106 6 E HN 0.901 nan 8.360 nan 0.000 0.408 7 S N -0.655 115.126 115.700 0.134 0.000 2.636 7 S HA 0.671 5.136 4.470 -0.009 0.000 0.268 7 S C 0.484 175.123 174.600 0.064 0.000 1.159 7 S CA -0.468 57.779 58.200 0.079 0.000 0.815 7 S CB 1.318 64.551 63.200 0.055 0.000 1.130 7 S HN 1.010 nan 8.310 nan 0.000 0.471 8 G N -0.573 108.238 108.800 0.019 0.000 2.176 8 G HA2 0.073 4.027 3.960 -0.009 0.000 0.232 8 G HA3 0.073 4.027 3.960 -0.009 0.000 0.232 8 G C 0.661 175.521 174.900 -0.066 0.000 0.986 8 G CA 0.202 45.290 45.100 -0.020 0.000 0.643 8 G HN 1.573 nan 8.290 nan 0.000 0.522 9 G N -0.667 108.101 108.800 -0.053 0.000 2.580 9 G HA2 0.848 4.803 3.960 -0.009 0.000 0.278 9 G HA3 0.848 4.803 3.960 -0.009 0.000 0.278 9 G C 0.527 175.388 174.900 -0.065 0.000 1.212 9 G CA 0.639 45.690 45.100 -0.081 0.000 0.939 9 G HN 1.667 nan 8.290 nan 0.000 0.513 10 G N -1.548 107.212 108.800 -0.066 0.000 2.336 10 G HA2 0.467 4.422 3.960 -0.009 0.000 0.286 10 G HA3 0.467 4.422 3.960 -0.009 0.000 0.286 10 G C -1.808 173.068 174.900 -0.040 0.000 1.269 10 G CA -0.541 44.527 45.100 -0.053 0.000 0.873 10 G HN 1.157 nan 8.290 nan 0.000 0.494 11 L N 0.743 121.953 121.223 -0.021 0.000 2.276 11 L HA 0.835 5.169 4.340 -0.009 0.000 0.286 11 L C -0.107 176.778 176.870 0.026 0.000 1.061 11 L CA -0.717 54.136 54.840 0.022 0.000 0.807 11 L CB 1.256 43.351 42.059 0.059 0.000 1.177 11 L HN 0.983 nan 8.230 nan 0.000 0.429 12 V N 5.430 125.365 119.914 0.035 0.000 2.925 12 V HA 0.523 4.637 4.120 -0.009 0.000 0.311 12 V C -0.527 175.591 176.094 0.041 0.000 1.104 12 V CA -0.879 61.431 62.300 0.017 0.000 0.954 12 V CB 2.187 33.995 31.823 -0.025 0.000 1.022 12 V HN 0.851 nan 8.190 nan 0.000 0.427 13 K N 5.735 126.152 120.400 0.029 0.000 2.270 13 K HA 0.392 4.707 4.320 -0.009 0.000 0.276 13 K C -2.553 174.061 176.600 0.023 0.000 1.023 13 K CA -1.365 54.941 56.287 0.031 0.000 0.955 13 K CB 0.593 33.104 32.500 0.019 0.000 0.975 13 K HN 0.496 nan 8.250 nan 0.000 0.471 14 P HA -0.109 nan 4.420 nan 0.000 0.264 14 P C 0.616 177.925 177.300 0.015 0.000 1.183 14 P CA 0.995 64.110 63.100 0.025 0.000 0.763 14 P CB 0.507 32.220 31.700 0.023 0.000 0.807 15 G N 1.546 110.355 108.800 0.015 0.000 2.253 15 G HA2 -0.191 3.763 3.960 -0.009 0.000 0.251 15 G HA3 -0.191 3.763 3.960 -0.009 0.000 0.251 15 G C 0.725 175.624 174.900 -0.001 0.000 0.998 15 G CA -0.015 45.090 45.100 0.008 0.000 0.621 15 G HN 0.885 nan 8.290 nan 0.000 0.524 16 G N -0.320 108.477 108.800 -0.006 0.000 2.525 16 G HA2 0.556 4.510 3.960 -0.009 0.000 0.276 16 G HA3 0.556 4.510 3.960 -0.009 0.000 0.276 16 G C 0.116 174.992 174.900 -0.041 0.000 1.388 16 G CA 0.895 45.982 45.100 -0.021 0.000 1.050 16 G HN 1.053 nan 8.290 nan 0.000 0.520 17 S N -1.786 113.876 115.700 -0.063 0.000 2.632 17 S HA 0.726 5.190 4.470 -0.009 0.000 0.289 17 S C -1.413 173.109 174.600 -0.131 0.000 1.115 17 S CA -0.367 57.772 58.200 -0.101 0.000 0.889 17 S CB 1.920 65.065 63.200 -0.092 0.000 1.116 17 S HN 0.632 nan 8.310 nan 0.000 0.486 18 L N 1.764 122.872 121.223 -0.192 0.000 2.591 18 L HA 0.568 4.902 4.340 -0.009 0.000 0.257 18 L C -1.661 175.048 176.870 -0.268 0.000 0.935 18 L CA -0.245 54.467 54.840 -0.212 0.000 0.873 18 L CB 1.935 43.852 42.059 -0.236 0.000 1.397 18 L HN 0.667 nan 8.230 nan 0.000 0.414 19 K N 3.602 123.872 120.400 -0.217 0.000 2.502 19 K HA 0.695 5.009 4.320 -0.009 0.000 0.254 19 K C -1.606 174.896 176.600 -0.164 0.000 0.947 19 K CA -0.632 55.528 56.287 -0.211 0.000 0.834 19 K CB 1.120 33.523 32.500 -0.162 0.000 1.112 19 K HN 0.479 nan 8.250 nan 0.000 0.427 20 L N 2.507 123.592 121.223 -0.230 0.000 2.379 20 L HA 0.477 4.811 4.340 -0.009 0.000 0.269 20 L C -0.002 176.973 176.870 0.175 0.000 1.084 20 L CA -0.020 54.730 54.840 -0.149 0.000 0.802 20 L CB 1.511 43.258 42.059 -0.520 0.000 1.175 20 L HN 0.786 nan 8.230 nan 0.000 0.448 21 S N 0.115 115.998 115.700 0.306 0.000 2.569 21 S HA 0.666 5.130 4.470 -0.009 0.000 0.280 21 S C -0.950 173.818 174.600 0.280 0.000 1.111 21 S CA -0.859 57.559 58.200 0.363 0.000 0.887 21 S CB 1.708 65.105 63.200 0.329 0.000 1.095 21 S HN 0.693 nan 8.310 nan 0.000 0.476 22 c N 2.561 121.197 118.600 0.060 0.000 2.407 22 c HA 0.801 5.365 4.570 -0.009 0.000 0.328 22 c C 0.303 174.268 174.090 -0.210 0.000 1.137 22 c CA -0.139 56.151 56.329 -0.066 0.000 1.390 22 c CB -0.678 41.693 42.510 -0.232 0.000 1.989 22 c HN 1.181 nan 8.230 nan 0.000 0.432 23 A N 4.878 127.603 122.820 -0.157 0.000 2.347 23 A HA 0.696 5.010 4.320 -0.009 0.000 0.287 23 A C 0.459 177.899 177.584 -0.240 0.000 1.199 23 A CA 0.251 52.153 52.037 -0.226 0.000 0.851 23 A CB 0.224 19.141 19.000 -0.137 0.000 1.118 23 A HN 1.673 nan 8.150 nan 0.000 0.525 24 A N 2.920 125.497 122.820 -0.405 0.000 2.306 24 A HA 0.827 5.141 4.320 -0.009 0.000 0.314 24 A C 0.406 177.769 177.584 -0.369 0.000 1.164 24 A CA 0.216 52.045 52.037 -0.346 0.000 0.822 24 A CB 0.584 19.295 19.000 -0.481 0.000 1.130 24 A HN 2.097 nan 8.150 nan 0.000 0.496 25 S N -0.056 115.486 115.700 -0.262 0.000 2.615 25 S HA 0.707 5.171 4.470 -0.009 0.000 0.269 25 S C 0.418 174.939 174.600 -0.132 0.000 1.161 25 S CA 0.228 58.283 58.200 -0.242 0.000 0.817 25 S CB 0.911 64.026 63.200 -0.140 0.000 1.131 25 S HN 2.615 nan 8.310 nan 0.000 0.467 26 G N 0.035 108.776 108.800 -0.098 0.000 2.179 26 G HA2 -0.065 3.889 3.960 -0.009 0.000 0.260 26 G HA3 -0.065 3.889 3.960 -0.009 0.000 0.260 26 G C -0.122 174.853 174.900 0.124 0.000 0.977 26 G CA 0.828 45.937 45.100 0.015 0.000 0.641 26 G HN 2.074 nan 8.290 nan 0.000 0.533 27 F N -2.933 116.970 119.950 -0.079 0.000 2.817 27 F HA 0.679 5.201 4.527 -0.008 0.000 0.317 27 F C -0.179 175.641 175.800 0.034 0.000 1.168 27 F CA -0.759 57.208 58.000 -0.054 0.000 0.911 27 F CB 0.462 39.353 39.000 -0.182 0.000 1.337 27 F HN -0.014 nan 8.300 nan 0.000 0.464 28 T N 3.400 118.090 114.554 0.227 0.000 3.185 28 T HA 0.094 4.439 4.350 -0.009 0.000 0.287 28 T C 0.763 175.578 174.700 0.192 0.000 1.051 28 T CA -0.002 62.183 62.100 0.141 0.000 1.051 28 T CB -0.624 68.366 68.868 0.204 0.000 1.034 28 T HN 0.567 nan 8.240 nan 0.000 0.685 29 F N 3.746 123.475 119.950 -0.368 0.000 2.048 29 F HA -0.299 4.222 4.527 -0.009 0.000 0.296 29 F C 2.511 178.378 175.800 0.112 0.000 1.109 29 F CA 2.445 60.300 58.000 -0.243 0.000 1.214 29 F CB -0.729 38.069 39.000 -0.336 0.000 0.963 29 F HN 0.546 nan 8.300 nan 0.000 0.491 30 S N -1.388 114.277 115.700 -0.058 0.000 2.500 30 S HA -0.110 4.354 4.470 -0.009 0.000 0.239 30 S C 1.641 176.203 174.600 -0.063 0.000 0.989 30 S CA 1.088 59.204 58.200 -0.141 0.000 0.951 30 S CB -0.806 62.386 63.200 -0.012 0.000 0.759 30 S HN 0.348 nan 8.310 nan 0.000 0.523 31 S N 0.398 116.139 115.700 0.069 0.000 2.634 31 S HA 0.363 4.827 4.470 -0.009 0.000 0.221 31 S C -0.832 173.683 174.600 -0.141 0.000 0.952 31 S CA -0.409 57.785 58.200 -0.010 0.000 0.930 31 S CB -0.235 62.967 63.200 0.004 0.000 0.780 31 S HN 0.625 nan 8.310 nan 0.000 0.498 32 Y N 0.243 120.510 120.300 -0.057 0.000 2.492 32 Y HA 0.368 4.912 4.550 -0.010 0.000 0.346 32 Y C 0.443 176.273 175.900 -0.116 0.000 0.997 32 Y CA -1.161 56.907 58.100 -0.053 0.000 1.025 32 Y CB 0.900 39.361 38.460 0.002 0.000 1.263 32 Y HN -0.223 nan 8.280 nan 0.000 0.454 33 T N 4.900 119.501 114.554 0.079 0.000 2.919 33 T HA 0.406 4.750 4.350 -0.009 0.000 0.302 33 T C -0.194 174.524 174.700 0.029 0.000 1.031 33 T CA -0.083 62.037 62.100 0.033 0.000 1.127 33 T CB 0.077 68.967 68.868 0.037 0.000 0.952 33 T HN 0.295 nan 8.240 nan 0.000 0.540 34 M N 1.870 121.474 119.600 0.008 0.000 2.591 34 M HA 0.575 5.050 4.480 -0.009 0.000 0.306 34 M C -0.358 175.938 176.300 -0.006 0.000 1.190 34 M CA -0.724 54.565 55.300 -0.019 0.000 0.889 34 M CB 2.170 34.761 32.600 -0.015 0.000 1.728 34 M HN 0.527 nan 8.290 nan 0.000 0.458 35 S N -0.131 115.515 115.700 -0.091 0.000 2.651 35 S HA 0.732 5.196 4.470 -0.009 0.000 0.279 35 S C -1.990 172.511 174.600 -0.165 0.000 1.148 35 S CA -0.739 57.457 58.200 -0.007 0.000 0.837 35 S CB 1.857 65.128 63.200 0.119 0.000 1.138 35 S HN 0.651 nan 8.310 nan 0.000 0.478 36 W N 1.008 122.374 121.300 0.110 0.000 2.656 36 W HA 0.703 5.357 4.660 -0.009 0.000 0.327 36 W C -1.174 175.415 176.519 0.117 0.000 1.041 36 W CA -0.504 56.917 57.345 0.127 0.000 1.229 36 W CB 1.555 31.123 29.460 0.179 0.000 1.397 36 W HN 0.348 nan 8.180 nan 0.000 0.479 37 V N 4.245 124.388 119.914 0.382 0.000 2.638 37 V HA 0.574 4.688 4.120 -0.009 0.000 0.306 37 V C -0.255 176.030 176.094 0.320 0.000 1.052 37 V CA -1.313 61.184 62.300 0.329 0.000 0.885 37 V CB 1.748 33.740 31.823 0.282 0.000 0.999 37 V HN 0.583 nan 8.190 nan 0.000 0.424 38 R N 3.150 123.716 120.500 0.110 0.000 2.732 38 R HA 0.796 5.131 4.340 -0.009 0.000 0.278 38 R C -0.873 175.430 176.300 0.005 0.000 0.976 38 R CA -0.867 55.122 56.100 -0.185 0.000 0.963 38 R CB 2.214 32.062 30.300 -0.755 0.000 1.150 38 R HN 0.666 nan 8.270 nan 0.000 0.478 39 Q N 1.989 121.759 119.800 -0.051 0.000 2.327 39 Q HA 0.213 4.548 4.340 -0.009 0.000 0.270 39 Q C -0.767 175.227 176.000 -0.009 0.000 1.022 39 Q CA -0.665 55.172 55.803 0.058 0.000 0.773 39 Q CB 1.916 30.758 28.738 0.173 0.000 1.251 39 Q HN 0.842 nan 8.270 nan 0.000 0.457 40 T N 0.859 115.425 114.554 0.021 0.000 2.766 40 T HA 0.274 4.619 4.350 -0.009 0.000 0.295 40 T C -1.819 172.908 174.700 0.044 0.000 1.024 40 T CA -1.246 60.870 62.100 0.028 0.000 1.018 40 T CB 0.605 69.498 68.868 0.041 0.000 1.002 40 T HN 0.422 nan 8.240 nan 0.000 0.532 41 P HA -0.047 nan 4.420 nan 0.000 0.218 41 P C 0.926 178.263 177.300 0.062 0.000 1.148 41 P CA 0.970 64.110 63.100 0.067 0.000 0.822 41 P CB -0.024 31.728 31.700 0.085 0.000 0.784 42 E N -0.835 119.399 120.200 0.056 0.000 2.511 42 E HA -0.016 4.328 4.350 -0.009 0.000 0.196 42 E C 0.396 177.025 176.600 0.048 0.000 1.066 42 E CA 0.303 56.733 56.400 0.051 0.000 0.871 42 E CB -0.496 29.231 29.700 0.046 0.000 0.863 42 E HN 0.171 nan 8.360 nan 0.000 0.520 43 K N -0.634 119.798 120.400 0.053 0.000 3.434 43 K HA -0.142 4.172 4.320 -0.009 0.000 0.303 43 K C -0.290 176.345 176.600 0.059 0.000 1.351 43 K CA 0.273 56.593 56.287 0.055 0.000 0.900 43 K CB -0.810 31.716 32.500 0.044 0.000 1.385 43 K HN -0.021 nan 8.250 nan 0.000 0.477 44 R N 0.891 121.427 120.500 0.061 0.000 2.500 44 R HA 0.419 4.754 4.340 -0.009 0.000 0.275 44 R C 0.365 176.724 176.300 0.097 0.000 1.051 44 R CA -0.499 55.642 56.100 0.069 0.000 1.088 44 R CB 0.348 30.686 30.300 0.063 0.000 1.063 44 R HN 0.131 nan 8.270 nan 0.000 0.511 45 L N 2.160 123.454 121.223 0.119 0.000 2.295 45 L HA 0.398 4.733 4.340 -0.009 0.000 0.285 45 L C 0.141 177.121 176.870 0.183 0.000 1.035 45 L CA -0.235 54.715 54.840 0.182 0.000 0.806 45 L CB 1.176 43.361 42.059 0.210 0.000 1.214 45 L HN 0.403 nan 8.230 nan 0.000 0.426 46 E N 2.831 123.147 120.200 0.193 0.000 2.244 46 E HA 0.113 4.458 4.350 -0.009 0.000 0.260 46 E C -1.455 175.298 176.600 0.255 0.000 0.884 46 E CA -0.742 55.773 56.400 0.191 0.000 0.777 46 E CB 2.107 31.874 29.700 0.111 0.000 1.197 46 E HN 0.420 nan 8.360 nan 0.000 0.416 47 W N 4.403 125.776 121.300 0.121 0.000 2.210 47 W HA 0.120 4.776 4.660 -0.007 0.000 0.330 47 W C -0.268 176.348 176.519 0.162 0.000 1.334 47 W CA 0.167 57.590 57.345 0.130 0.000 1.227 47 W CB 0.678 30.192 29.460 0.090 0.000 1.178 47 W HN 0.342 nan 8.180 nan 0.000 0.560 48 V N 4.926 124.591 119.914 -0.415 0.000 3.307 48 V HA 0.486 4.601 4.120 -0.009 0.000 0.244 48 V C 0.591 176.337 176.094 -0.579 0.000 1.196 48 V CA 0.743 62.825 62.300 -0.364 0.000 1.132 48 V CB -0.379 31.537 31.823 0.154 0.000 0.875 48 V HN 0.797 nan 8.190 nan 0.000 0.468 49 A N -1.055 121.372 122.820 -0.655 0.000 2.581 49 A HA 0.667 4.981 4.320 -0.009 0.000 0.294 49 A C -0.746 176.940 177.584 0.170 0.000 1.035 49 A CA -0.232 51.620 52.037 -0.310 0.000 0.684 49 A CB 1.268 20.327 19.000 0.100 0.000 1.282 49 A HN -0.002 nan 8.150 nan 0.000 0.417 50 T N 1.405 116.124 114.554 0.274 0.000 2.912 50 T HA 0.698 5.043 4.350 -0.009 0.000 0.299 50 T C -0.306 174.552 174.700 0.263 0.000 1.052 50 T CA -0.170 62.150 62.100 0.367 0.000 0.996 50 T CB 1.465 70.614 68.868 0.469 0.000 1.070 50 T HN 0.904 nan 8.240 nan 0.000 0.465 51 I N 0.620 121.308 120.570 0.198 0.000 3.660 51 I HA 0.469 4.633 4.170 -0.009 0.000 0.287 51 I C 1.252 177.444 176.117 0.124 0.000 1.142 51 I CA -0.697 60.688 61.300 0.142 0.000 1.121 51 I CB 1.936 40.004 38.000 0.114 0.000 1.373 51 I HN 0.724 nan 8.210 nan 0.000 0.473 52 S N -0.318 115.375 115.700 -0.011 0.000 2.456 52 S HA 0.101 4.566 4.470 -0.009 0.000 0.224 52 S C 1.534 176.100 174.600 -0.056 0.000 1.035 52 S CA 0.522 58.687 58.200 -0.059 0.000 0.940 52 S CB -0.118 63.041 63.200 -0.068 0.000 0.799 52 S HN 0.827 nan 8.310 nan 0.000 0.508 53 G N 0.539 109.324 108.800 -0.024 0.000 2.551 53 G HA2 0.405 4.359 3.960 -0.009 0.000 0.216 53 G HA3 0.405 4.359 3.960 -0.009 0.000 0.216 53 G C 1.173 176.071 174.900 -0.003 0.000 1.137 53 G CA 0.237 45.328 45.100 -0.015 0.000 0.798 53 G HN 1.415 nan 8.290 nan 0.000 0.536 54 G N -1.094 107.708 108.800 0.004 0.000 2.175 54 G HA2 -0.144 3.811 3.960 -0.009 0.000 0.244 54 G HA3 -0.144 3.811 3.960 -0.009 0.000 0.244 54 G C 1.252 176.164 174.900 0.019 0.000 0.982 54 G CA 0.605 45.716 45.100 0.020 0.000 0.641 54 G HN 1.095 nan 8.290 nan 0.000 0.527 55 G N -0.499 108.306 108.800 0.008 0.000 2.712 55 G HA2 0.235 4.189 3.960 -0.009 0.000 0.212 55 G HA3 0.235 4.189 3.960 -0.009 0.000 0.212 55 G C 0.453 175.330 174.900 -0.038 0.000 1.142 55 G CA 0.520 45.617 45.100 -0.004 0.000 0.789 55 G HN 0.483 nan 8.290 nan 0.000 0.535 56 N N 0.752 119.416 118.700 -0.059 0.000 2.354 56 N HA 0.370 5.105 4.740 -0.009 0.000 0.287 56 N C -1.012 174.330 175.510 -0.279 0.000 1.016 56 N CA -0.081 52.841 53.050 -0.213 0.000 0.871 56 N CB 2.121 40.505 38.487 -0.172 0.000 1.299 56 N HN 0.158 nan 8.380 nan 0.000 0.482 57 T N -0.572 113.720 114.554 -0.437 0.000 2.893 57 T HA 0.671 5.016 4.350 -0.009 0.000 0.291 57 T C -1.122 173.228 174.700 -0.584 0.000 1.028 57 T CA -0.564 61.330 62.100 -0.342 0.000 0.995 57 T CB 1.089 69.876 68.868 -0.136 0.000 1.051 57 T HN 0.285 nan 8.240 nan 0.000 0.470 58 Y N 0.289 120.432 120.300 -0.262 0.000 2.477 58 Y HA 0.701 5.246 4.550 -0.007 0.000 0.347 58 Y C -1.008 174.712 175.900 -0.299 0.000 0.981 58 Y CA -1.347 56.722 58.100 -0.051 0.000 1.033 58 Y CB 1.892 40.514 38.460 0.271 0.000 1.245 58 Y HN 0.744 nan 8.280 nan 0.000 0.455 59 Y N 0.937 121.436 120.300 0.332 0.000 2.562 59 Y HA 0.618 5.163 4.550 -0.009 0.000 0.345 59 Y C -2.620 173.286 175.900 0.011 0.000 1.045 59 Y CA -2.725 55.340 58.100 -0.058 0.000 1.028 59 Y CB 1.713 40.141 38.460 -0.053 0.000 1.297 59 Y HN 0.359 nan 8.280 nan 0.000 0.463 60 P HA 0.186 nan 4.420 nan 0.000 0.277 60 P C -0.071 177.268 177.300 0.065 0.000 1.240 60 P CA -0.234 62.941 63.100 0.126 0.000 0.798 60 P CB 1.111 32.819 31.700 0.013 0.000 0.979 61 D N 0.123 120.574 120.400 0.084 0.000 2.182 61 D HA -0.157 4.478 4.640 -0.009 0.000 0.201 61 D C 1.806 178.082 176.300 -0.040 0.000 0.986 61 D CA 1.780 55.799 54.000 0.030 0.000 0.847 61 D CB -0.467 40.359 40.800 0.043 0.000 0.942 61 D HN 0.423 nan 8.370 nan 0.000 0.467 62 S N -0.300 115.365 115.700 -0.059 0.000 2.440 62 S HA -0.144 4.321 4.470 -0.009 0.000 0.238 62 S C 1.832 176.281 174.600 -0.252 0.000 1.010 62 S CA 1.345 59.475 58.200 -0.117 0.000 0.972 62 S CB -0.266 62.878 63.200 -0.093 0.000 0.774 62 S HN 0.246 nan 8.310 nan 0.000 0.501 63 V N -3.099 116.608 119.914 -0.345 0.000 3.432 63 V HA 0.465 4.579 4.120 -0.009 0.000 0.298 63 V C 0.281 176.112 176.094 -0.439 0.000 1.464 63 V CA -0.666 61.245 62.300 -0.649 0.000 1.046 63 V CB -0.579 30.517 31.823 -1.212 0.000 0.887 63 V HN 0.254 nan 8.190 nan 0.000 0.441 64 K N 1.414 121.660 120.400 -0.257 0.000 2.416 64 K HA 0.452 4.766 4.320 -0.009 0.000 0.283 64 K C 1.308 177.792 176.600 -0.193 0.000 1.037 64 K CA 1.229 57.375 56.287 -0.234 0.000 0.995 64 K CB 0.379 32.827 32.500 -0.086 0.000 0.938 64 K HN 0.779 nan 8.250 nan 0.000 0.475 65 G N 3.790 112.460 108.800 -0.216 0.000 2.213 65 G HA2 -0.262 3.692 3.960 -0.009 0.000 0.236 65 G HA3 -0.262 3.692 3.960 -0.009 0.000 0.236 65 G C 0.816 175.665 174.900 -0.085 0.000 0.991 65 G CA 0.287 45.312 45.100 -0.126 0.000 0.629 65 G HN 0.701 nan 8.290 nan 0.000 0.517 66 R N -1.356 119.102 120.500 -0.070 0.000 2.310 66 R HA 0.386 4.720 4.340 -0.009 0.000 0.199 66 R C 0.018 176.521 176.300 0.337 0.000 0.891 66 R CA 0.142 56.304 56.100 0.103 0.000 1.060 66 R CB 0.484 30.861 30.300 0.129 0.000 1.188 66 R HN 0.241 nan 8.270 nan 0.000 0.607 67 F N 0.943 120.755 119.950 -0.231 0.000 2.450 67 F HA 0.455 4.977 4.527 -0.009 0.000 0.332 67 F C 0.163 175.815 175.800 -0.248 0.000 1.093 67 F CA -1.060 56.819 58.000 -0.201 0.000 1.003 67 F CB 2.027 40.950 39.000 -0.127 0.000 1.151 67 F HN -0.311 nan 8.300 nan 0.000 0.474 68 T N 4.254 118.852 114.554 0.073 0.000 2.928 68 T HA 0.494 4.839 4.350 -0.009 0.000 0.296 68 T C -0.753 174.098 174.700 0.251 0.000 1.000 68 T CA -0.408 61.786 62.100 0.156 0.000 0.989 68 T CB 1.591 70.498 68.868 0.065 0.000 1.005 68 T HN 0.531 nan 8.240 nan 0.000 0.442 69 I N 3.188 124.012 120.570 0.423 0.000 2.577 69 I HA 0.795 4.959 4.170 -0.009 0.000 0.305 69 I C -0.199 176.117 176.117 0.331 0.000 0.986 69 I CA 0.002 61.537 61.300 0.392 0.000 1.189 69 I CB 1.124 39.379 38.000 0.425 0.000 1.355 69 I HN 0.853 nan 8.210 nan 0.000 0.476 70 S N 6.118 122.038 115.700 0.366 0.000 2.661 70 S HA 0.659 5.123 4.470 -0.009 0.000 0.268 70 S C -1.297 173.523 174.600 0.367 0.000 1.162 70 S CA -1.148 57.245 58.200 0.321 0.000 0.817 70 S CB 1.766 65.141 63.200 0.292 0.000 1.141 70 S HN 0.901 nan 8.310 nan 0.000 0.477 71 R N 0.007 120.702 120.500 0.325 0.000 2.626 71 R HA 0.606 4.940 4.340 -0.009 0.000 0.274 71 R C -2.224 174.258 176.300 0.304 0.000 1.031 71 R CA -0.643 55.636 56.100 0.299 0.000 0.898 71 R CB 1.639 32.118 30.300 0.298 0.000 1.222 71 R HN 0.629 nan 8.270 nan 0.000 0.455 72 D N 4.628 125.186 120.400 0.263 0.000 2.485 72 D HA 0.216 4.851 4.640 -0.009 0.000 0.229 72 D C 1.315 177.713 176.300 0.164 0.000 1.101 72 D CA -0.611 53.531 54.000 0.235 0.000 0.906 72 D CB 0.716 41.692 40.800 0.293 0.000 1.019 72 D HN 0.676 nan 8.370 nan 0.000 0.516 73 I N 2.514 123.200 120.570 0.195 0.000 2.091 73 I HA -0.375 3.790 4.170 -0.009 0.000 0.240 73 I C 2.552 178.736 176.117 0.111 0.000 1.046 73 I CA 1.597 63.019 61.300 0.202 0.000 1.306 73 I CB -0.598 37.483 38.000 0.136 0.000 1.018 73 I HN 0.360 nan 8.210 nan 0.000 0.404 74 A N 1.228 124.091 122.820 0.071 0.000 1.881 74 A HA -0.278 4.036 4.320 -0.009 0.000 0.219 74 A C 2.239 179.817 177.584 -0.009 0.000 1.215 74 A CA 2.323 54.379 52.037 0.031 0.000 0.648 74 A CB -0.755 18.265 19.000 0.033 0.000 0.832 74 A HN 0.468 nan 8.150 nan 0.000 0.455 75 K N -0.604 119.788 120.400 -0.014 0.000 2.555 75 K HA -0.017 4.297 4.320 -0.009 0.000 0.193 75 K C -0.264 176.215 176.600 -0.202 0.000 1.032 75 K CA 0.342 56.588 56.287 -0.068 0.000 1.004 75 K CB -0.189 32.303 32.500 -0.013 0.000 0.804 75 K HN 0.487 nan 8.250 nan 0.000 0.496 76 N N 1.663 120.211 118.700 -0.254 0.000 2.688 76 N HA -0.137 4.597 4.740 -0.009 0.000 0.258 76 N C -1.472 173.450 175.510 -0.980 0.000 1.016 76 N CA 1.149 53.811 53.050 -0.647 0.000 0.747 76 N CB -1.071 37.119 38.487 -0.494 0.000 0.895 76 N HN 0.114 nan 8.380 nan 0.000 0.543 77 T N 0.163 114.236 114.554 -0.801 0.000 2.971 77 T HA 0.535 4.880 4.350 -0.009 0.000 0.304 77 T C -0.243 174.056 174.700 -0.669 0.000 1.038 77 T CA -0.642 61.026 62.100 -0.720 0.000 1.007 77 T CB 2.201 70.764 68.868 -0.508 0.000 1.055 77 T HN 0.192 nan 8.240 nan 0.000 0.451 78 L N 3.135 124.061 121.223 -0.495 0.000 2.360 78 L HA 0.776 5.110 4.340 -0.009 0.000 0.271 78 L C -1.669 175.060 176.870 -0.235 0.000 1.057 78 L CA -0.310 54.428 54.840 -0.170 0.000 0.803 78 L CB 0.728 42.785 42.059 -0.004 0.000 1.207 78 L HN 0.625 nan 8.230 nan 0.000 0.445 79 Y N 3.523 124.091 120.300 0.446 0.000 2.553 79 Y HA 0.662 5.206 4.550 -0.009 0.000 0.347 79 Y C -1.088 175.044 175.900 0.386 0.000 1.019 79 Y CA -0.959 57.383 58.100 0.405 0.000 1.032 79 Y CB 1.851 40.418 38.460 0.178 0.000 1.284 79 Y HN 0.443 nan 8.280 nan 0.000 0.466 80 L N 2.859 124.137 121.223 0.092 0.000 2.415 80 L HA 0.534 4.868 4.340 -0.009 0.000 0.268 80 L C -1.024 175.621 176.870 -0.376 0.000 0.984 80 L CA -0.612 53.985 54.840 -0.405 0.000 0.853 80 L CB 1.316 42.519 42.059 -1.427 0.000 1.215 80 L HN 0.684 nan 8.230 nan 0.000 0.419 81 Q N 4.306 123.965 119.800 -0.235 0.000 2.235 81 Q HA 0.858 5.192 4.340 -0.009 0.000 0.250 81 Q C -1.799 173.962 176.000 -0.398 0.000 0.909 81 Q CA 0.008 55.658 55.803 -0.255 0.000 0.910 81 Q CB 1.343 30.002 28.738 -0.131 0.000 1.223 81 Q HN 0.733 nan 8.270 nan 0.000 0.432 82 L N 2.358 123.611 121.223 0.051 0.000 2.643 82 L HA 0.537 4.872 4.340 -0.009 0.000 0.256 82 L C -1.096 175.815 176.870 0.070 0.000 0.931 82 L CA -0.819 54.068 54.840 0.078 0.000 0.895 82 L CB 2.225 44.300 42.059 0.026 0.000 1.430 82 L HN 0.550 nan 8.230 nan 0.000 0.419 83 R N -0.392 120.163 120.500 0.091 0.000 2.892 83 R HA 0.494 4.828 4.340 -0.009 0.000 0.265 83 R C 0.913 177.261 176.300 0.081 0.000 1.025 83 R CA 0.161 56.302 56.100 0.069 0.000 0.982 83 R CB 1.908 32.241 30.300 0.055 0.000 1.185 83 R HN 0.659 nan 8.270 nan 0.000 0.484 84 S N 0.940 116.680 115.700 0.067 0.000 2.419 84 S HA -0.241 4.224 4.470 -0.009 0.000 0.235 84 S C 1.199 175.850 174.600 0.086 0.000 1.019 84 S CA 1.585 59.831 58.200 0.076 0.000 0.982 84 S CB -0.442 62.793 63.200 0.059 0.000 0.789 84 S HN 0.778 nan 8.310 nan 0.000 0.490 85 E N 1.198 121.443 120.200 0.076 0.000 2.338 85 E HA -0.164 4.181 4.350 -0.009 0.000 0.197 85 E C 0.573 177.238 176.600 0.108 0.000 1.007 85 E CA 1.189 57.634 56.400 0.075 0.000 0.849 85 E CB -0.359 29.371 29.700 0.051 0.000 0.774 85 E HN 0.496 nan 8.360 nan 0.000 0.506 86 D N 1.161 121.650 120.400 0.149 0.000 2.340 86 D HA 0.005 4.640 4.640 -0.009 0.000 0.220 86 D C -0.149 176.315 176.300 0.273 0.000 1.039 86 D CA 0.381 54.531 54.000 0.250 0.000 0.866 86 D CB 0.248 41.232 40.800 0.307 0.000 0.913 86 D HN 0.043 nan 8.370 nan 0.000 0.523 87 T N 1.491 116.155 114.554 0.184 0.000 2.769 87 T HA 0.467 4.812 4.350 -0.009 0.000 0.293 87 T C 0.249 175.042 174.700 0.155 0.000 0.931 87 T CA 0.006 62.209 62.100 0.172 0.000 1.139 87 T CB 0.844 69.794 68.868 0.137 0.000 0.881 87 T HN 0.173 nan 8.240 nan 0.000 0.532 88 A N 3.359 126.289 122.820 0.183 0.000 2.415 88 A HA 0.597 4.912 4.320 -0.009 0.000 0.294 88 A C -1.995 175.620 177.584 0.052 0.000 1.019 88 A CA -0.911 51.157 52.037 0.051 0.000 0.603 88 A CB 0.542 19.478 19.000 -0.107 0.000 1.382 88 A HN 0.664 nan 8.150 nan 0.000 0.483 89 L N 0.954 122.116 121.223 -0.103 0.000 2.265 89 L HA 0.702 5.037 4.340 -0.009 0.000 0.289 89 L C -1.583 175.099 176.870 -0.313 0.000 1.033 89 L CA -0.200 54.555 54.840 -0.141 0.000 0.814 89 L CB 0.209 42.125 42.059 -0.239 0.000 1.203 89 L HN 0.506 nan 8.230 nan 0.000 0.423 90 Y N 5.199 125.433 120.300 -0.110 0.000 2.383 90 Y HA 0.394 4.939 4.550 -0.008 0.000 0.344 90 Y C -0.570 175.425 175.900 0.159 0.000 0.986 90 Y CA 0.047 58.184 58.100 0.061 0.000 1.175 90 Y CB 0.418 38.929 38.460 0.086 0.000 1.152 90 Y HN 0.440 nan 8.280 nan 0.000 0.511 91 Y N 1.500 122.060 120.300 0.432 0.000 2.352 91 Y HA 0.415 4.960 4.550 -0.008 0.000 0.326 91 Y C 0.148 176.155 175.900 0.178 0.000 1.166 91 Y CA -1.329 56.973 58.100 0.337 0.000 1.182 91 Y CB 1.250 39.937 38.460 0.379 0.000 1.216 91 Y HN 0.583 nan 8.280 nan 0.000 0.474 92 c N 3.517 122.178 118.600 0.103 0.000 2.295 92 c HA 0.816 5.381 4.570 -0.009 0.000 0.331 92 c C -0.034 173.894 174.090 -0.270 0.000 1.280 92 c CA -0.086 56.002 56.329 -0.402 0.000 1.746 92 c CB -1.142 41.106 42.510 -0.437 0.000 2.328 92 c HN 0.924 nan 8.230 nan 0.000 0.521 93 T N 3.595 117.913 114.554 -0.393 0.000 2.903 93 T HA 0.528 4.873 4.350 -0.009 0.000 0.299 93 T C -0.880 173.639 174.700 -0.301 0.000 1.093 93 T CA -0.700 61.121 62.100 -0.464 0.000 1.002 93 T CB 1.256 69.560 68.868 -0.940 0.000 1.127 93 T HN 0.928 nan 8.240 nan 0.000 0.488 94 R N 1.903 122.258 120.500 -0.241 0.000 2.294 94 R HA 0.615 4.949 4.340 -0.009 0.000 0.319 94 R C -1.021 175.208 176.300 -0.117 0.000 0.984 94 R CA -0.886 55.119 56.100 -0.159 0.000 0.861 94 R CB 0.869 31.014 30.300 -0.258 0.000 1.104 94 R HN 0.657 nan 8.270 nan 0.000 0.451 95 L N 3.612 124.808 121.223 -0.045 0.000 2.350 95 L HA 0.473 4.808 4.340 -0.009 0.000 0.275 95 L C 0.233 177.141 176.870 0.064 0.000 1.099 95 L CA 0.280 55.108 54.840 -0.021 0.000 0.808 95 L CB 1.581 43.626 42.059 -0.025 0.000 1.149 95 L HN 0.789 nan 8.230 nan 0.000 0.442 96 G N 2.166 110.988 108.800 0.036 0.000 2.537 96 G HA2 0.387 4.342 3.960 -0.009 0.000 0.273 96 G HA3 0.387 4.342 3.960 -0.009 0.000 0.273 96 G C -0.710 174.208 174.900 0.031 0.000 1.189 96 G CA -0.269 44.872 45.100 0.069 0.000 0.881 96 G HN 0.778 nan 8.290 nan 0.000 0.535 97 D N -1.505 118.908 120.400 0.022 0.000 2.469 97 D HA 0.041 4.676 4.640 -0.009 0.000 0.278 97 D C 1.340 177.666 176.300 0.044 0.000 1.231 97 D CA -0.723 53.287 54.000 0.017 0.000 1.075 97 D CB 0.048 40.842 40.800 -0.009 0.000 1.121 97 D HN 0.332 nan 8.370 nan 0.000 0.571 98 Y N -0.091 120.181 120.300 -0.048 0.000 2.151 98 Y HA -0.117 4.429 4.550 -0.007 0.000 0.284 98 Y C 2.391 178.270 175.900 -0.035 0.000 1.166 98 Y CA 2.608 60.683 58.100 -0.043 0.000 1.163 98 Y CB -0.607 37.830 38.460 -0.040 0.000 0.974 98 Y HN 0.466 nan 8.280 nan 0.000 0.511 99 G N 0.110 108.978 108.800 0.113 0.000 2.498 99 G HA2 -0.174 3.780 3.960 -0.009 0.000 0.219 99 G HA3 -0.174 3.780 3.960 -0.009 0.000 0.219 99 G C 0.727 175.594 174.900 -0.055 0.000 1.119 99 G CA 0.231 45.350 45.100 0.032 0.000 0.766 99 G HN 0.334 nan 8.290 nan 0.000 0.552 100 M N 2.394 121.992 119.600 -0.002 0.000 2.429 100 M HA 0.111 4.585 4.480 -0.009 0.000 0.334 100 M C 0.745 177.068 176.300 0.038 0.000 1.560 100 M CA -0.195 55.080 55.300 -0.043 0.000 1.291 100 M CB 0.916 33.435 32.600 -0.134 0.000 1.754 100 M HN 0.188 nan 8.290 nan 0.000 0.456 101 D N 1.632 122.011 120.400 -0.035 0.000 2.323 101 D HA -0.079 4.555 4.640 -0.009 0.000 0.209 101 D C -0.463 175.622 176.300 -0.359 0.000 0.973 101 D CA 0.965 54.878 54.000 -0.146 0.000 0.874 101 D CB 0.066 40.779 40.800 -0.144 0.000 0.930 101 D HN 0.402 nan 8.370 nan 0.000 0.521 102 Y N -1.301 118.982 120.300 -0.028 0.000 2.433 102 Y HA 0.432 4.977 4.550 -0.007 0.000 0.337 102 Y C -1.196 174.702 175.900 -0.003 0.000 1.026 102 Y CA -1.227 56.882 58.100 0.015 0.000 1.037 102 Y CB 1.512 39.886 38.460 -0.144 0.000 1.245 102 Y HN -0.239 nan 8.280 nan 0.000 0.443 103 W N 1.603 122.911 121.300 0.014 0.000 2.702 103 W HA 0.704 5.358 4.660 -0.010 0.000 0.331 103 W C 0.327 176.858 176.519 0.021 0.000 1.049 103 W CA -1.233 56.088 57.345 -0.040 0.000 1.230 103 W CB 1.643 30.981 29.460 -0.204 0.000 1.408 103 W HN 0.680 nan 8.180 nan 0.000 0.492 104 G N 0.700 109.656 108.800 0.261 0.000 2.588 104 G HA2 0.169 4.124 3.960 -0.009 0.000 0.281 104 G HA3 0.169 4.124 3.960 -0.009 0.000 0.281 104 G C 0.295 175.399 174.900 0.340 0.000 1.236 104 G CA -0.449 44.793 45.100 0.237 0.000 0.969 104 G HN 0.569 nan 8.290 nan 0.000 0.504 105 Q N -0.403 119.564 119.800 0.278 0.000 2.451 105 Q HA 0.217 4.552 4.340 -0.009 0.000 0.206 105 Q C 1.209 177.431 176.000 0.370 0.000 0.947 105 Q CA 0.579 56.569 55.803 0.311 0.000 0.937 105 Q CB 0.254 29.101 28.738 0.182 0.000 1.025 105 Q HN 0.991 nan 8.270 nan 0.000 0.511 106 G N 1.037 110.042 108.800 0.340 0.000 2.733 106 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.686 106 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.686 106 G C -0.708 174.258 174.900 0.110 0.000 1.373 106 G CA -0.163 45.038 45.100 0.167 0.000 0.838 106 G HN 0.098 nan 8.290 nan 0.000 0.588 107 T N -0.230 114.394 114.554 0.116 0.000 2.848 107 T HA 0.754 5.098 4.350 -0.009 0.000 0.285 107 T C 0.609 175.358 174.700 0.081 0.000 0.995 107 T CA 0.651 62.806 62.100 0.092 0.000 0.970 107 T CB 0.907 69.840 68.868 0.109 0.000 0.976 107 T HN 2.003 nan 8.240 nan 0.000 0.441 108 S N 3.044 118.767 115.700 0.039 0.000 2.586 108 S HA 0.767 5.232 4.470 -0.009 0.000 0.274 108 S C -0.456 174.168 174.600 0.040 0.000 1.281 108 S CA -0.625 57.605 58.200 0.049 0.000 1.035 108 S CB 1.287 64.491 63.200 0.007 0.000 0.962 108 S HN 0.578 nan 8.310 nan 0.000 0.512 109 V N 2.113 122.081 119.914 0.090 0.000 2.577 109 V HA 0.560 4.674 4.120 -0.009 0.000 0.303 109 V C -0.439 175.700 176.094 0.075 0.000 1.042 109 V CA -0.521 61.803 62.300 0.039 0.000 0.872 109 V CB 2.050 33.857 31.823 -0.027 0.000 0.998 109 V HN 1.076 nan 8.190 nan 0.000 0.423 110 T N 4.018 118.597 114.554 0.042 0.000 2.847 110 T HA 0.466 4.810 4.350 -0.009 0.000 0.291 110 T C -0.493 174.266 174.700 0.099 0.000 0.998 110 T CA -0.360 61.786 62.100 0.076 0.000 0.967 110 T CB 1.485 70.367 68.868 0.023 0.000 0.954 110 T HN 0.321 nan 8.240 nan 0.000 0.441 111 V N 3.495 123.480 119.914 0.119 0.000 2.333 111 V HA 0.764 4.879 4.120 -0.009 0.000 0.274 111 V C 0.190 176.365 176.094 0.135 0.000 1.028 111 V CA -0.209 62.154 62.300 0.105 0.000 0.851 111 V CB 0.939 32.814 31.823 0.088 0.000 1.000 111 V HN 0.921 nan 8.190 nan 0.000 0.456 112 S N 3.033 118.820 115.700 0.145 0.000 2.587 112 S HA 0.406 4.870 4.470 -0.009 0.000 0.269 112 S C 0.542 175.191 174.600 0.082 0.000 1.154 112 S CA -0.115 58.166 58.200 0.134 0.000 0.824 112 S CB 2.256 65.614 63.200 0.263 0.000 1.118 112 S HN 0.481 nan 8.310 nan 0.000 0.462 113 S N 0.923 116.626 115.700 0.006 0.000 2.503 113 S HA 0.407 4.871 4.470 -0.009 0.000 0.215 113 S C 0.830 175.384 174.600 -0.076 0.000 1.003 113 S CA 0.367 58.555 58.200 -0.021 0.000 0.910 113 S CB -0.074 63.104 63.200 -0.036 0.000 0.790 113 S HN 0.971 nan 8.310 nan 0.000 0.514 114 A N 2.365 125.061 122.820 -0.207 0.000 2.520 114 A HA 0.249 4.563 4.320 -0.009 0.000 0.235 114 A C 0.283 177.751 177.584 -0.193 0.000 1.065 114 A CA 0.234 52.014 52.037 -0.428 0.000 0.764 114 A CB 0.236 18.536 19.000 -1.166 0.000 1.002 114 A HN 0.327 nan 8.150 nan 0.000 0.502 115 K N 1.212 121.549 120.400 -0.104 0.000 2.110 115 K HA 0.367 4.682 4.320 -0.009 0.000 0.263 115 K C -0.272 176.476 176.600 0.247 0.000 0.975 115 K CA -0.486 55.854 56.287 0.089 0.000 0.895 115 K CB 1.119 33.646 32.500 0.045 0.000 1.060 115 K HN 0.672 nan 8.250 nan 0.000 0.448 116 T N 2.319 117.045 114.554 0.286 0.000 2.908 116 T HA 0.050 4.395 4.350 -0.009 0.000 0.301 116 T C -0.157 174.698 174.700 0.259 0.000 1.019 116 T CA 0.496 62.787 62.100 0.318 0.000 1.152 116 T CB 0.128 69.119 68.868 0.205 0.000 0.966 116 T HN 0.469 nan 8.240 nan 0.000 0.540 117 T N 6.085 120.826 114.554 0.312 0.000 2.993 117 T HA 0.482 4.826 4.350 -0.009 0.000 0.312 117 T C -2.669 172.121 174.700 0.151 0.000 1.115 117 T CA -1.133 61.087 62.100 0.199 0.000 1.027 117 T CB 2.278 71.237 68.868 0.152 0.000 1.116 117 T HN 0.314 nan 8.240 nan 0.000 0.464 118 P HA 0.398 nan 4.420 nan 0.000 0.279 118 P C -2.795 174.465 177.300 -0.066 0.000 1.252 118 P CA -1.841 61.256 63.100 -0.005 0.000 0.811 118 P CB 0.114 31.848 31.700 0.056 0.000 1.035 119 P HA 0.161 nan 4.420 nan 0.000 0.281 119 P C -0.505 176.721 177.300 -0.123 0.000 1.249 119 P CA -0.165 62.885 63.100 -0.083 0.000 0.810 119 P CB 0.705 32.285 31.700 -0.200 0.000 1.008 120 S N 0.414 116.014 115.700 -0.168 0.000 2.525 120 S HA 0.432 4.897 4.470 -0.009 0.000 0.290 120 S C -0.179 174.098 174.600 -0.537 0.000 1.152 120 S CA -0.586 57.401 58.200 -0.356 0.000 1.072 120 S CB 0.880 63.834 63.200 -0.410 0.000 1.027 120 S HN 0.219 nan 8.310 nan 0.000 0.500 121 V N 4.167 123.745 119.914 -0.560 0.000 2.444 121 V HA 0.456 4.570 4.120 -0.009 0.000 0.294 121 V C -1.514 174.339 176.094 -0.402 0.000 1.022 121 V CA -0.667 61.383 62.300 -0.417 0.000 0.850 121 V CB 0.754 32.441 31.823 -0.227 0.000 0.992 121 V HN 0.789 nan 8.190 nan 0.000 0.426 122 Y N 5.779 126.085 120.300 0.010 0.000 2.393 122 Y HA 0.595 5.139 4.550 -0.009 0.000 0.341 122 Y C -2.202 173.717 175.900 0.031 0.000 0.988 122 Y CA -3.259 54.854 58.100 0.022 0.000 1.078 122 Y CB 1.914 40.391 38.460 0.029 0.000 1.203 122 Y HN 0.404 nan 8.280 nan 0.000 0.453 123 P HA 0.264 nan 4.420 nan 0.000 0.279 123 P C -1.055 176.328 177.300 0.138 0.000 1.239 123 P CA -0.146 63.046 63.100 0.153 0.000 0.789 123 P CB 1.473 33.259 31.700 0.142 0.000 0.933 124 L N 2.672 123.969 121.223 0.122 0.000 2.318 124 L HA 0.666 5.000 4.340 -0.009 0.000 0.277 124 L C 0.318 177.194 176.870 0.011 0.000 1.008 124 L CA -0.606 54.279 54.840 0.076 0.000 0.846 124 L CB 1.440 43.550 42.059 0.085 0.000 1.220 124 L HN 0.409 nan 8.230 nan 0.000 0.423 125 A N 4.457 127.286 122.820 0.015 0.000 2.401 125 A HA 0.919 5.234 4.320 -0.009 0.000 0.310 125 A C -2.584 175.007 177.584 0.012 0.000 1.075 125 A CA -1.650 50.373 52.037 -0.024 0.000 0.746 125 A CB 1.050 20.116 19.000 0.109 0.000 1.277 125 A HN 0.447 nan 8.150 nan 0.000 0.425 126 P HA 0.092 nan 4.420 nan 0.000 0.264 126 P C 1.115 178.460 177.300 0.075 0.000 1.179 126 P CA 0.828 63.956 63.100 0.046 0.000 0.763 126 P CB 0.635 32.392 31.700 0.095 0.000 0.806 127 G N 1.777 110.608 108.800 0.051 0.000 2.496 127 G HA2 0.109 4.064 3.960 -0.009 0.000 0.214 127 G HA3 0.109 4.064 3.960 -0.009 0.000 0.214 127 G C 0.984 175.917 174.900 0.056 0.000 1.234 127 G CA 0.898 46.026 45.100 0.047 0.000 0.807 127 G HN 0.687 nan 8.290 nan 0.000 0.543 128 G N -1.398 107.433 108.800 0.051 0.000 2.937 128 G HA2 0.324 4.278 3.960 -0.009 0.000 0.162 128 G HA3 0.324 4.278 3.960 -0.009 0.000 0.162 128 G C 0.795 175.724 174.900 0.047 0.000 1.352 128 G CA 0.624 45.754 45.100 0.050 0.000 0.843 128 G HN 0.725 nan 8.290 nan 0.000 0.965 129 G N 1.203 110.028 108.800 0.043 0.000 2.778 129 G HA2 0.439 4.393 3.960 -0.009 0.000 0.287 129 G HA3 0.439 4.393 3.960 -0.009 0.000 0.287 129 G C 0.684 175.613 174.900 0.049 0.000 0.747 129 G CA 0.482 45.605 45.100 0.038 0.000 1.961 129 G HN 0.651 nan 8.290 nan 0.000 0.539 130 G N 0.673 109.504 108.800 0.052 0.000 4.294 130 G HA2 0.418 4.373 3.960 -0.009 0.000 0.301 130 G HA3 0.418 4.373 3.960 -0.009 0.000 0.301 130 G C 0.890 175.817 174.900 0.044 0.000 1.321 130 G CA 0.305 45.442 45.100 0.062 0.000 1.190 130 G HN 0.619 nan 8.290 nan 0.000 0.600 131 G N 0.196 109.017 108.800 0.036 0.000 2.641 131 G HA2 0.216 4.170 3.960 -0.009 0.000 0.207 131 G HA3 0.216 4.170 3.960 -0.009 0.000 0.207 131 G C 1.243 176.158 174.900 0.026 0.000 1.137 131 G CA 0.547 45.663 45.100 0.027 0.000 0.824 131 G HN 0.534 nan 8.290 nan 0.000 0.547 132 G N 1.142 109.958 108.800 0.027 0.000 3.263 132 G HA2 0.366 4.321 3.960 -0.009 0.000 0.246 132 G HA3 0.366 4.321 3.960 -0.009 0.000 0.246 132 G C 1.239 176.156 174.900 0.028 0.000 0.982 132 G CA 0.333 45.447 45.100 0.023 0.000 1.897 132 G HN 0.447 nan 8.290 nan 0.000 0.624 133 G N 0.275 109.093 108.800 0.030 0.000 2.663 133 G HA2 -0.009 3.946 3.960 -0.009 0.000 0.212 133 G HA3 -0.009 3.946 3.960 -0.009 0.000 0.212 133 G C 1.596 176.513 174.900 0.029 0.000 1.142 133 G CA 1.043 46.164 45.100 0.034 0.000 0.762 133 G HN 0.654 nan 8.290 nan 0.000 0.551 134 A N -0.244 122.590 122.820 0.023 0.000 1.845 134 A HA 0.347 4.662 4.320 -0.009 0.000 0.215 134 A C 1.372 178.968 177.584 0.019 0.000 1.195 134 A CA 1.302 53.350 52.037 0.017 0.000 0.616 134 A CB -0.026 18.981 19.000 0.012 0.000 0.832 134 A HN 0.440 nan 8.150 nan 0.000 0.443 135 M N -3.434 116.177 119.600 0.019 0.000 2.843 135 M HA 0.590 5.064 4.480 -0.009 0.000 0.273 135 M C -1.398 174.915 176.300 0.021 0.000 1.286 135 M CA -0.546 54.764 55.300 0.016 0.000 0.807 135 M CB 2.450 35.048 32.600 -0.004 0.000 1.684 135 M HN 0.076 nan 8.290 nan 0.000 0.458 136 V N 0.099 120.016 119.914 0.005 0.000 2.888 136 V HA 0.664 4.779 4.120 -0.009 0.000 0.309 136 V C -1.410 174.624 176.094 -0.099 0.000 1.114 136 V CA -0.095 62.198 62.300 -0.012 0.000 0.940 136 V CB 2.466 34.327 31.823 0.063 0.000 1.021 136 V HN 0.865 nan 8.190 nan 0.000 0.426 137 T N 7.800 122.284 114.554 -0.116 0.000 2.794 137 T HA 0.692 5.036 4.350 -0.009 0.000 0.280 137 T C -0.397 174.159 174.700 -0.240 0.000 0.987 137 T CA -0.170 61.835 62.100 -0.158 0.000 0.993 137 T CB 0.945 69.766 68.868 -0.077 0.000 0.939 137 T HN 0.570 nan 8.240 nan 0.000 0.449 138 L N 1.559 122.585 121.223 -0.329 0.000 2.256 138 L HA 0.974 5.309 4.340 -0.009 0.000 0.261 138 L C 0.628 177.392 176.870 -0.177 0.000 1.022 138 L CA -1.048 53.581 54.840 -0.353 0.000 0.828 138 L CB 2.087 43.801 42.059 -0.575 0.000 1.374 138 L HN 0.792 nan 8.230 nan 0.000 0.436 139 G N -1.155 107.662 108.800 0.028 0.000 2.645 139 G HA2 0.538 4.493 3.960 -0.009 0.000 0.292 139 G HA3 0.538 4.493 3.960 -0.009 0.000 0.292 139 G C -2.318 172.829 174.900 0.412 0.000 1.415 139 G CA -0.357 44.895 45.100 0.254 0.000 0.785 139 G HN 0.607 nan 8.290 nan 0.000 0.483 140 c N 0.186 118.999 118.600 0.354 0.000 2.607 140 c HA 0.640 5.204 4.570 -0.009 0.000 0.350 140 c C -1.080 173.096 174.090 0.143 0.000 1.101 140 c CA -0.692 55.746 56.329 0.183 0.000 1.282 140 c CB 0.180 42.686 42.510 -0.006 0.000 1.825 140 c HN 0.831 nan 8.230 nan 0.000 0.460 141 L N 7.206 128.508 121.223 0.132 0.000 2.262 141 L HA 0.681 5.015 4.340 -0.009 0.000 0.288 141 L C -0.554 176.355 176.870 0.066 0.000 1.035 141 L CA 0.184 55.108 54.840 0.140 0.000 0.820 141 L CB 1.295 43.482 42.059 0.213 0.000 1.204 141 L HN 0.505 nan 8.230 nan 0.000 0.424 142 V N 5.841 125.794 119.914 0.065 0.000 2.304 142 V HA 0.430 4.544 4.120 -0.009 0.000 0.269 142 V C 0.081 176.259 176.094 0.140 0.000 1.036 142 V CA -0.587 61.725 62.300 0.021 0.000 0.840 142 V CB 0.642 32.460 31.823 -0.007 0.000 1.036 142 V HN 0.760 nan 8.190 nan 0.000 0.466 143 K N 3.205 123.645 120.400 0.066 0.000 2.318 143 K HA 0.664 4.978 4.320 -0.009 0.000 0.249 143 K C 0.690 177.358 176.600 0.114 0.000 0.942 143 K CA 0.072 56.435 56.287 0.127 0.000 0.808 143 K CB 1.806 34.395 32.500 0.148 0.000 1.189 143 K HN 0.841 nan 8.250 nan 0.000 0.428 144 G N 2.831 111.685 108.800 0.090 0.000 2.272 144 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.280 144 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.280 144 G C -0.734 174.213 174.900 0.079 0.000 1.067 144 G CA 0.956 46.084 45.100 0.047 0.000 0.902 144 G HN 0.635 nan 8.290 nan 0.000 0.500 145 Y N -2.884 117.428 120.300 0.021 0.000 2.567 145 Y HA 0.847 5.392 4.550 -0.009 0.000 0.333 145 Y C 0.674 176.702 175.900 0.214 0.000 1.106 145 Y CA -1.944 56.118 58.100 -0.064 0.000 1.157 145 Y CB 1.065 39.297 38.460 -0.380 0.000 1.277 145 Y HN 0.106 nan 8.280 nan 0.000 0.490 146 F N 1.274 121.338 119.950 0.189 0.000 2.515 146 F HA 0.556 5.078 4.527 -0.009 0.000 0.267 146 F C -2.326 173.720 175.800 0.411 0.000 0.923 146 F CA -1.304 56.842 58.000 0.243 0.000 1.107 146 F CB -0.712 38.375 39.000 0.146 0.000 1.175 146 F HN 0.353 nan 8.300 nan 0.000 0.742 147 P HA -0.019 nan 4.420 nan 0.000 0.262 147 P C 0.493 177.747 177.300 -0.078 0.000 1.182 147 P CA 0.646 63.456 63.100 -0.485 0.000 0.761 147 P CB 0.312 31.900 31.700 -0.187 0.000 0.795 148 E N 2.547 122.576 120.200 -0.285 0.000 2.401 148 E HA -0.072 4.272 4.350 -0.009 0.000 0.199 148 E C -1.360 175.216 176.600 -0.041 0.000 1.023 148 E CA 0.462 56.663 56.400 -0.332 0.000 0.859 148 E CB -1.160 28.099 29.700 -0.736 0.000 0.780 148 E HN 0.465 nan 8.360 nan 0.000 0.523 149 P HA 0.117 nan 4.420 nan 0.000 0.287 149 P C -0.963 176.323 177.300 -0.024 0.000 1.294 149 P CA 0.016 63.089 63.100 -0.044 0.000 0.776 149 P CB 1.629 33.280 31.700 -0.081 0.000 0.889 150 V N 3.310 123.167 119.914 -0.095 0.000 2.925 150 V HA 0.647 4.762 4.120 -0.009 0.000 0.311 150 V C -0.499 175.512 176.094 -0.137 0.000 1.104 150 V CA -0.383 61.798 62.300 -0.197 0.000 0.954 150 V CB 2.758 34.239 31.823 -0.569 0.000 1.022 150 V HN 0.664 nan 8.190 nan 0.000 0.427 151 T N 1.951 116.429 114.554 -0.127 0.000 2.861 151 T HA 0.821 5.166 4.350 -0.009 0.000 0.287 151 T C -1.088 173.543 174.700 -0.115 0.000 1.003 151 T CA -0.660 61.383 62.100 -0.094 0.000 0.977 151 T CB 1.595 70.420 68.868 -0.071 0.000 0.996 151 T HN 0.415 nan 8.240 nan 0.000 0.448 152 V N 3.393 123.248 119.914 -0.099 0.000 2.555 152 V HA 0.850 4.964 4.120 -0.009 0.000 0.302 152 V C 0.422 176.442 176.094 -0.124 0.000 1.038 152 V CA -0.584 61.627 62.300 -0.149 0.000 0.887 152 V CB 1.768 33.511 31.823 -0.133 0.000 0.991 152 V HN 1.320 nan 8.190 nan 0.000 0.434 153 T N -0.019 114.410 114.554 -0.209 0.000 2.865 153 T HA 0.730 5.075 4.350 -0.009 0.000 0.294 153 T C -1.592 172.956 174.700 -0.253 0.000 1.119 153 T CA -0.746 61.292 62.100 -0.103 0.000 1.007 153 T CB 1.877 70.719 68.868 -0.044 0.000 1.225 153 T HN 0.448 nan 8.240 nan 0.000 0.515 154 W N 0.641 121.931 121.300 -0.017 0.000 2.702 154 W HA 0.579 5.233 4.660 -0.010 0.000 0.331 154 W C -0.130 176.387 176.519 -0.003 0.000 1.049 154 W CA -0.411 56.928 57.345 -0.011 0.000 1.230 154 W CB 1.053 30.502 29.460 -0.017 0.000 1.408 154 W HN 0.814 nan 8.180 nan 0.000 0.492 155 N N 1.930 120.758 118.700 0.213 0.000 2.705 155 N HA -0.237 4.497 4.740 -0.009 0.000 0.255 155 N C 0.282 175.841 175.510 0.081 0.000 1.008 155 N CA 1.606 54.737 53.050 0.136 0.000 0.742 155 N CB -1.581 36.995 38.487 0.148 0.000 0.906 155 N HN 0.568 nan 8.380 nan 0.000 0.541 156 S N -2.750 112.975 115.700 0.042 0.000 3.402 156 S HA -0.200 4.265 4.470 -0.009 0.000 0.329 156 S C 1.443 176.059 174.600 0.026 0.000 1.194 156 S CA 2.085 60.295 58.200 0.017 0.000 0.951 156 S CB -1.393 61.816 63.200 0.015 0.000 0.975 156 S HN 1.530 nan 8.310 nan 0.000 0.574 157 G N -1.168 107.663 108.800 0.051 0.000 2.278 157 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.210 157 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.210 157 G C 0.881 175.816 174.900 0.059 0.000 1.000 157 G CA 0.589 45.719 45.100 0.050 0.000 0.635 157 G HN 0.695 nan 8.290 nan 0.000 0.495 158 S N 0.015 115.754 115.700 0.064 0.000 2.359 158 S HA 0.034 4.499 4.470 -0.009 0.000 0.223 158 S C 1.208 175.844 174.600 0.059 0.000 1.039 158 S CA 0.850 59.083 58.200 0.056 0.000 1.042 158 S CB -0.156 63.079 63.200 0.059 0.000 0.915 158 S HN 0.438 nan 8.310 nan 0.000 0.439 159 L N 2.456 123.735 121.223 0.093 0.000 2.342 159 L HA 0.157 4.492 4.340 -0.009 0.000 0.285 159 L C 0.936 177.845 176.870 0.065 0.000 1.095 159 L CA -0.279 54.600 54.840 0.066 0.000 0.843 159 L CB 0.790 42.898 42.059 0.083 0.000 1.201 159 L HN 0.334 nan 8.230 nan 0.000 0.445 160 S N -0.722 114.986 115.700 0.013 0.000 2.593 160 S HA 0.078 4.543 4.470 -0.009 0.000 0.235 160 S C 0.619 175.190 174.600 -0.048 0.000 1.059 160 S CA -0.105 58.097 58.200 0.004 0.000 0.953 160 S CB 0.462 63.668 63.200 0.009 0.000 0.897 160 S HN 0.533 nan 8.310 nan 0.000 0.507 161 S N 0.700 116.360 115.700 -0.067 0.000 2.585 161 S HA 0.644 5.108 4.470 -0.009 0.000 0.277 161 S C 1.027 175.538 174.600 -0.149 0.000 1.241 161 S CA 0.127 58.270 58.200 -0.095 0.000 1.041 161 S CB 0.684 63.843 63.200 -0.069 0.000 0.987 161 S HN 1.661 nan 8.310 nan 0.000 0.512 162 G N 0.634 109.316 108.800 -0.196 0.000 2.160 162 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.244 162 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.244 162 G C -0.198 174.488 174.900 -0.357 0.000 1.022 162 G CA 0.021 44.967 45.100 -0.257 0.000 0.741 162 G HN 1.160 nan 8.290 nan 0.000 0.508 163 V N 1.466 121.155 119.914 -0.374 0.000 2.513 163 V HA 0.651 4.765 4.120 -0.009 0.000 0.299 163 V C -0.234 175.613 176.094 -0.413 0.000 1.035 163 V CA -1.015 61.091 62.300 -0.323 0.000 0.889 163 V CB 1.852 33.595 31.823 -0.133 0.000 0.988 163 V HN 0.358 nan 8.190 nan 0.000 0.440 164 H N 2.029 121.032 119.070 -0.112 0.000 2.860 164 H HA 0.391 4.942 4.556 -0.009 0.000 0.312 164 H C -0.554 174.569 175.328 -0.341 0.000 0.995 164 H CA -0.400 55.464 56.048 -0.308 0.000 1.311 164 H CB 1.871 31.375 29.762 -0.430 0.000 1.478 164 H HN 0.532 nan 8.280 nan 0.000 0.508 165 T N 5.373 119.830 114.554 -0.162 0.000 2.781 165 T HA 0.271 4.615 4.350 -0.009 0.000 0.305 165 T C 0.332 174.943 174.700 -0.148 0.000 1.001 165 T CA -0.504 61.578 62.100 -0.030 0.000 0.950 165 T CB -0.220 68.680 68.868 0.052 0.000 0.955 165 T HN 0.153 nan 8.240 nan 0.000 0.471 166 F N 3.604 123.622 119.950 0.113 0.000 2.418 166 F HA 0.375 4.896 4.527 -0.009 0.000 0.341 166 F C -1.623 174.227 175.800 0.084 0.000 1.120 166 F CA -2.526 55.526 58.000 0.085 0.000 1.232 166 F CB -0.368 38.676 39.000 0.073 0.000 1.175 166 F HN 0.328 nan 8.300 nan 0.000 0.569 167 P HA 0.132 nan 4.420 nan 0.000 0.266 167 P C -0.914 176.503 177.300 0.195 0.000 1.193 167 P CA -0.146 63.051 63.100 0.163 0.000 0.770 167 P CB 0.442 32.223 31.700 0.136 0.000 0.836 168 A N 2.440 125.367 122.820 0.178 0.000 2.340 168 A HA 0.481 4.795 4.320 -0.009 0.000 0.268 168 A C -0.385 177.348 177.584 0.248 0.000 1.100 168 A CA -0.285 51.889 52.037 0.228 0.000 0.803 168 A CB 0.324 19.466 19.000 0.236 0.000 1.043 168 A HN 0.366 nan 8.150 nan 0.000 0.488 169 V N 2.355 122.409 119.914 0.233 0.000 2.555 169 V HA 0.325 4.439 4.120 -0.009 0.000 0.302 169 V C -0.463 175.691 176.094 0.100 0.000 1.038 169 V CA -0.608 61.791 62.300 0.165 0.000 0.887 169 V CB 1.533 33.410 31.823 0.090 0.000 0.991 169 V HN 0.795 nan 8.190 nan 0.000 0.434 170 L N 4.328 125.539 121.223 -0.020 0.000 2.283 170 L HA 0.407 4.741 4.340 -0.009 0.000 0.287 170 L C 0.079 176.837 176.870 -0.186 0.000 1.073 170 L CA 0.651 55.303 54.840 -0.314 0.000 0.822 170 L CB 0.747 42.570 42.059 -0.393 0.000 1.186 170 L HN 0.824 nan 8.230 nan 0.000 0.436 171 Q N 3.885 123.571 119.800 -0.190 0.000 2.523 171 Q HA 0.356 4.690 4.340 -0.009 0.000 0.251 171 Q C -0.685 175.235 176.000 -0.133 0.000 1.033 171 Q CA -0.313 55.420 55.803 -0.117 0.000 0.746 171 Q CB 0.632 29.330 28.738 -0.067 0.000 1.189 171 Q HN 0.794 nan 8.270 nan 0.000 0.508 172 S N 4.396 120.018 115.700 -0.131 0.000 3.681 172 S HA -0.135 4.330 4.470 -0.009 0.000 0.473 172 S C -0.176 174.316 174.600 -0.181 0.000 0.830 172 S CA 0.875 58.998 58.200 -0.130 0.000 1.355 172 S CB -1.095 62.050 63.200 -0.093 0.000 0.892 172 S HN 1.072 nan 8.310 nan 0.000 0.649 173 D N -1.150 119.107 120.400 -0.238 0.000 3.070 173 D HA -0.228 4.406 4.640 -0.009 0.000 0.220 173 D C -0.041 176.046 176.300 -0.354 0.000 1.176 173 D CA 1.724 55.506 54.000 -0.363 0.000 0.924 173 D CB -0.709 39.867 40.800 -0.373 0.000 1.124 173 D HN 0.640 nan 8.370 nan 0.000 0.411 174 L N -0.290 120.773 121.223 -0.266 0.000 2.445 174 L HA 0.419 4.754 4.340 -0.009 0.000 0.262 174 L C -0.362 176.315 176.870 -0.323 0.000 0.974 174 L CA -0.975 53.752 54.840 -0.188 0.000 0.822 174 L CB 1.700 43.694 42.059 -0.109 0.000 1.339 174 L HN -0.208 nan 8.230 nan 0.000 0.409 175 Y N 0.405 120.502 120.300 -0.337 0.000 2.320 175 Y HA 0.540 5.084 4.550 -0.010 0.000 0.324 175 Y C 0.397 176.036 175.900 -0.435 0.000 1.190 175 Y CA -0.127 57.672 58.100 -0.501 0.000 1.215 175 Y CB 2.038 39.936 38.460 -0.937 0.000 1.221 175 Y HN 0.386 nan 8.280 nan 0.000 0.486 176 T N 4.697 119.277 114.554 0.044 0.000 2.916 176 T HA 0.626 4.970 4.350 -0.009 0.000 0.298 176 T C -1.454 173.380 174.700 0.223 0.000 1.031 176 T CA -0.740 61.449 62.100 0.149 0.000 0.993 176 T CB 1.233 70.156 68.868 0.092 0.000 1.045 176 T HN 0.612 nan 8.240 nan 0.000 0.454 177 L N 1.601 122.982 121.223 0.263 0.000 2.568 177 L HA 0.930 5.265 4.340 -0.009 0.000 0.257 177 L C -1.325 175.668 176.870 0.204 0.000 1.024 177 L CA -0.646 54.339 54.840 0.242 0.000 0.854 177 L CB 2.175 44.403 42.059 0.282 0.000 1.460 177 L HN 0.805 nan 8.230 nan 0.000 0.409 178 S N 0.746 116.587 115.700 0.236 0.000 2.627 178 S HA 0.799 5.263 4.470 -0.009 0.000 0.283 178 S C -0.981 173.864 174.600 0.409 0.000 1.127 178 S CA -0.629 57.717 58.200 0.243 0.000 0.863 178 S CB 1.758 65.043 63.200 0.143 0.000 1.121 178 S HN 0.803 nan 8.310 nan 0.000 0.479 179 S N 0.805 116.742 115.700 0.395 0.000 2.575 179 S HA 0.732 5.197 4.470 -0.009 0.000 0.278 179 S C -0.797 174.104 174.600 0.502 0.000 1.139 179 S CA -0.412 58.071 58.200 0.471 0.000 0.954 179 S CB 1.213 64.662 63.200 0.416 0.000 1.054 179 S HN 1.385 nan 8.310 nan 0.000 0.483 180 S N 2.879 118.829 115.700 0.416 0.000 2.578 180 S HA 0.874 5.338 4.470 -0.009 0.000 0.301 180 S C -0.809 173.726 174.600 -0.109 0.000 1.091 180 S CA -0.706 57.611 58.200 0.196 0.000 1.032 180 S CB 1.647 65.003 63.200 0.260 0.000 1.064 180 S HN 1.024 nan 8.310 nan 0.000 0.508 181 V N 1.708 121.372 119.914 -0.417 0.000 2.733 181 V HA 0.678 4.792 4.120 -0.009 0.000 0.306 181 V C -1.118 174.704 176.094 -0.454 0.000 1.084 181 V CA -0.142 61.752 62.300 -0.675 0.000 0.905 181 V CB 2.267 33.150 31.823 -1.567 0.000 1.010 181 V HN 1.136 nan 8.190 nan 0.000 0.424 182 T N 6.310 120.670 114.554 -0.323 0.000 2.786 182 T HA 0.672 5.016 4.350 -0.009 0.000 0.283 182 T C -0.437 174.158 174.700 -0.176 0.000 0.992 182 T CA -0.249 61.726 62.100 -0.209 0.000 0.954 182 T CB 1.257 70.050 68.868 -0.125 0.000 0.934 182 T HN 1.061 nan 8.240 nan 0.000 0.440 183 V N 1.974 121.807 119.914 -0.136 0.000 3.155 183 V HA 0.852 4.966 4.120 -0.009 0.000 0.313 183 V C -3.033 173.052 176.094 -0.016 0.000 1.162 183 V CA -3.296 58.961 62.300 -0.072 0.000 1.048 183 V CB 1.613 33.407 31.823 -0.049 0.000 1.092 183 V HN 0.456 nan 8.190 nan 0.000 0.447 184 P HA 0.325 nan 4.420 nan 0.000 0.272 184 P C 0.579 177.917 177.300 0.063 0.000 1.240 184 P CA 0.002 63.118 63.100 0.026 0.000 0.791 184 P CB 0.705 32.418 31.700 0.022 0.000 0.978 185 S N -0.425 115.312 115.700 0.062 0.000 2.481 185 S HA -0.089 4.375 4.470 -0.009 0.000 0.231 185 S C 1.833 176.479 174.600 0.077 0.000 0.996 185 S CA 1.138 59.392 58.200 0.090 0.000 0.942 185 S CB -0.611 62.630 63.200 0.067 0.000 0.768 185 S HN 0.426 nan 8.310 nan 0.000 0.520 186 S N 1.994 117.726 115.700 0.052 0.000 2.368 186 S HA -0.013 4.451 4.470 -0.009 0.000 0.224 186 S C -0.530 174.094 174.600 0.039 0.000 1.029 186 S CA 0.969 59.190 58.200 0.034 0.000 0.988 186 S CB -0.996 62.218 63.200 0.023 0.000 0.838 186 S HN 0.551 nan 8.310 nan 0.000 0.462 187 P HA -0.058 nan 4.420 nan 0.000 0.224 187 P C 1.026 178.400 177.300 0.123 0.000 1.190 187 P CA 0.424 63.575 63.100 0.084 0.000 0.644 187 P CB -0.363 31.393 31.700 0.095 0.000 0.895 188 W N 1.312 122.612 121.300 -0.000 0.000 2.405 188 W HA -0.303 4.351 4.660 -0.009 0.000 0.357 188 W C -1.196 175.333 176.519 0.017 0.000 1.668 188 W CA 3.793 61.143 57.345 0.010 0.000 1.656 188 W CB -2.699 26.761 29.460 0.001 0.000 0.945 188 W HN 0.245 nan 8.180 nan 0.000 0.478 189 P HA -0.299 nan 4.420 nan 0.000 0.219 189 P C 2.034 179.052 177.300 -0.469 0.000 1.161 189 P CA 3.853 66.392 63.100 -0.935 0.000 0.909 189 P CB -0.685 30.693 31.700 -0.538 0.000 0.793 190 S N -2.060 113.500 115.700 -0.233 0.000 2.395 190 S HA -0.015 4.450 4.470 -0.009 0.000 0.225 190 S C 0.723 175.282 174.600 -0.068 0.000 1.027 190 S CA 0.478 58.603 58.200 -0.124 0.000 0.965 190 S CB -0.605 62.553 63.200 -0.069 0.000 0.812 190 S HN 0.171 nan 8.310 nan 0.000 0.482 191 E N 1.653 121.839 120.200 -0.023 0.000 2.171 191 E HA 0.357 4.701 4.350 -0.009 0.000 0.271 191 E C -1.061 175.606 176.600 0.112 0.000 0.916 191 E CA -0.486 55.939 56.400 0.042 0.000 0.774 191 E CB 1.493 31.231 29.700 0.063 0.000 1.128 191 E HN 0.050 nan 8.360 nan 0.000 0.403 192 T N 2.069 116.688 114.554 0.109 0.000 2.866 192 T HA 0.052 4.397 4.350 -0.009 0.000 0.293 192 T C -0.198 174.645 174.700 0.238 0.000 1.005 192 T CA 0.180 62.382 62.100 0.170 0.000 1.162 192 T CB 0.104 69.042 68.868 0.117 0.000 0.968 192 T HN 0.100 nan 8.240 nan 0.000 0.530 193 V N 4.869 124.989 119.914 0.342 0.000 2.444 193 V HA 0.468 4.583 4.120 -0.009 0.000 0.294 193 V C 0.179 176.475 176.094 0.336 0.000 1.022 193 V CA -0.694 61.803 62.300 0.329 0.000 0.850 193 V CB 2.132 34.116 31.823 0.268 0.000 0.992 193 V HN 0.948 nan 8.190 nan 0.000 0.426 194 T N 3.405 118.143 114.554 0.307 0.000 2.861 194 T HA 0.294 4.639 4.350 -0.009 0.000 0.287 194 T C -0.576 174.118 174.700 -0.011 0.000 1.003 194 T CA -0.335 61.863 62.100 0.163 0.000 0.977 194 T CB 1.568 70.488 68.868 0.086 0.000 0.996 194 T HN 0.777 nan 8.240 nan 0.000 0.448 195 c N 4.266 122.692 118.600 -0.290 0.000 2.415 195 c HA 0.521 5.086 4.570 -0.009 0.000 0.369 195 c C -0.064 173.771 174.090 -0.424 0.000 1.279 195 c CA -0.645 55.226 56.329 -0.762 0.000 1.886 195 c CB -1.592 40.464 42.510 -0.758 0.000 2.468 195 c HN 0.942 nan 8.230 nan 0.000 0.553 196 N N 4.456 122.899 118.700 -0.428 0.000 2.524 196 N HA 0.517 5.252 4.740 -0.009 0.000 0.261 196 N C -1.295 174.073 175.510 -0.237 0.000 0.998 196 N CA -0.601 52.301 53.050 -0.247 0.000 0.915 196 N CB 1.667 40.056 38.487 -0.163 0.000 1.187 196 N HN 0.437 nan 8.380 nan 0.000 0.507 197 V N 1.113 120.906 119.914 -0.201 0.000 2.483 197 V HA 0.824 4.938 4.120 -0.009 0.000 0.295 197 V C -0.041 175.973 176.094 -0.133 0.000 1.035 197 V CA -0.766 61.424 62.300 -0.184 0.000 0.896 197 V CB 1.326 33.027 31.823 -0.203 0.000 0.986 197 V HN 0.747 nan 8.190 nan 0.000 0.447 198 A N 2.849 125.598 122.820 -0.118 0.000 2.371 198 A HA 0.690 5.004 4.320 -0.009 0.000 0.311 198 A C -0.705 176.850 177.584 -0.049 0.000 1.068 198 A CA -0.493 51.498 52.037 -0.076 0.000 0.744 198 A CB 0.960 19.916 19.000 -0.072 0.000 1.239 198 A HN 0.986 nan 8.150 nan 0.000 0.435 199 H N 4.407 123.394 119.070 -0.139 0.000 2.675 199 H HA 0.280 4.831 4.556 -0.009 0.000 0.258 199 H C -2.318 172.962 175.328 -0.081 0.000 1.271 199 H CA -1.793 54.170 56.048 -0.141 0.000 1.462 199 H CB 1.547 31.223 29.762 -0.144 0.000 1.467 199 H HN 0.373 nan 8.280 nan 0.000 0.501 200 P HA -0.169 nan 4.420 nan 0.000 0.216 200 P C 1.435 178.564 177.300 -0.286 0.000 1.150 200 P CA 1.862 64.832 63.100 -0.217 0.000 0.843 200 P CB 0.212 31.814 31.700 -0.163 0.000 0.787 201 A N -0.120 122.397 122.820 -0.504 0.000 1.978 201 A HA -0.176 4.139 4.320 -0.009 0.000 0.220 201 A C 2.129 179.580 177.584 -0.222 0.000 1.170 201 A CA 2.292 54.109 52.037 -0.367 0.000 0.636 201 A CB -1.335 17.428 19.000 -0.395 0.000 0.810 201 A HN 0.373 nan 8.150 nan 0.000 0.448 202 S N -2.585 112.979 115.700 -0.227 0.000 2.554 202 S HA 0.311 4.776 4.470 -0.009 0.000 0.226 202 S C 0.556 175.161 174.600 0.008 0.000 0.980 202 S CA 0.753 58.967 58.200 0.024 0.000 0.939 202 S CB -0.185 63.163 63.200 0.247 0.000 0.832 202 S HN 0.762 nan 8.310 nan 0.000 0.486 203 S N 0.615 116.286 115.700 -0.048 0.000 3.561 203 S HA -0.132 4.333 4.470 -0.009 0.000 0.318 203 S C 0.173 174.768 174.600 -0.009 0.000 1.181 203 S CA 1.095 59.276 58.200 -0.032 0.000 0.916 203 S CB -2.279 60.910 63.200 -0.019 0.000 0.966 203 S HN 0.786 nan 8.310 nan 0.000 0.550 204 T N 1.883 116.444 114.554 0.012 0.000 2.925 204 T HA 0.616 4.960 4.350 -0.009 0.000 0.285 204 T C -0.136 174.562 174.700 -0.003 0.000 1.021 204 T CA -0.594 61.517 62.100 0.020 0.000 1.042 204 T CB 1.548 70.450 68.868 0.057 0.000 1.037 204 T HN 0.179 nan 8.240 nan 0.000 0.481 205 K N 1.540 121.929 120.400 -0.020 0.000 2.513 205 K HA 0.653 4.968 4.320 -0.009 0.000 0.251 205 K C -1.618 174.953 176.600 -0.048 0.000 0.939 205 K CA -0.754 55.508 56.287 -0.041 0.000 0.793 205 K CB 2.516 34.992 32.500 -0.040 0.000 1.241 205 K HN 0.266 nan 8.250 nan 0.000 0.431 206 V N 2.296 122.166 119.914 -0.072 0.000 2.656 206 V HA 0.349 4.464 4.120 -0.009 0.000 0.307 206 V C -0.919 175.118 176.094 -0.094 0.000 1.051 206 V CA -0.877 61.376 62.300 -0.078 0.000 0.893 206 V CB 2.050 33.814 31.823 -0.099 0.000 0.999 206 V HN 0.709 nan 8.190 nan 0.000 0.426 207 D N 3.295 123.651 120.400 -0.073 0.000 2.362 207 D HA 0.566 5.201 4.640 -0.009 0.000 0.247 207 D C -0.614 175.650 176.300 -0.061 0.000 1.050 207 D CA -0.590 53.364 54.000 -0.077 0.000 0.839 207 D CB 2.571 43.343 40.800 -0.047 0.000 1.283 207 D HN 0.404 nan 8.370 nan 0.000 0.477 208 K N 1.598 121.952 120.400 -0.077 0.000 2.579 208 K HA 0.215 4.529 4.320 -0.009 0.000 0.250 208 K C -0.899 175.708 176.600 0.013 0.000 0.952 208 K CA -0.698 55.570 56.287 -0.032 0.000 0.857 208 K CB 1.236 33.707 32.500 -0.048 0.000 1.123 208 K HN 0.149 nan 8.250 nan 0.000 0.433 209 K N 5.384 125.822 120.400 0.063 0.000 2.276 209 K HA 0.245 4.560 4.320 -0.009 0.000 0.283 209 K C -0.327 176.378 176.600 0.174 0.000 1.044 209 K CA -0.545 55.816 56.287 0.124 0.000 0.944 209 K CB 0.520 33.089 32.500 0.116 0.000 1.012 209 K HN 0.547 nan 8.250 nan 0.000 0.472 210 I N 5.852 126.574 120.570 0.253 0.000 2.308 210 I HA 0.105 4.270 4.170 -0.009 0.000 0.293 210 I C -0.206 176.200 176.117 0.482 0.000 1.078 210 I CA -0.431 61.043 61.300 0.289 0.000 1.292 210 I CB 0.584 38.696 38.000 0.187 0.000 1.423 210 I HN 0.311 nan 8.210 nan 0.000 0.493 211 V N 9.110 129.242 119.914 0.363 0.000 2.472 211 V HA 0.358 4.473 4.120 -0.009 0.000 0.290 211 V C -1.830 174.495 176.094 0.386 0.000 1.037 211 V CA -1.647 60.854 62.300 0.336 0.000 0.908 211 V CB 1.625 33.553 31.823 0.176 0.000 0.985 211 V HN 0.567 nan 8.190 nan 0.000 0.454 212 P HA 0.230 nan 4.420 nan 0.000 0.270 212 P C 0.185 177.587 177.300 0.170 0.000 1.216 212 P CA 0.694 63.935 63.100 0.235 0.000 0.788 212 P CB 0.165 31.780 31.700 -0.142 0.000 0.883 213 R N -1.067 119.529 120.500 0.160 0.000 2.717 213 R HA -0.010 4.325 4.340 -0.009 0.000 0.298 213 R C 0.341 176.707 176.300 0.110 0.000 0.971 213 R CA 1.582 57.745 56.100 0.104 0.000 0.773 213 R CB -3.013 27.322 30.300 0.060 0.000 2.073 213 R HN 0.793 nan 8.270 nan 0.000 0.494 214 D N -0.510 119.959 120.400 0.116 0.000 2.500 214 D HA 0.525 5.159 4.640 -0.009 0.000 0.218 214 D C 1.581 177.917 176.300 0.059 0.000 1.140 214 D CA 1.077 55.132 54.000 0.092 0.000 0.830 214 D CB -0.315 40.550 40.800 0.108 0.000 1.055 214 D HN 1.907 nan 8.370 nan 0.000 0.512 215 C N 0.000 119.333 119.300 0.055 0.000 2.653 215 C HA 0.000 4.454 4.460 -0.009 0.000 0.325 215 C CA 0.000 59.040 59.018 0.036 0.000 1.963 215 C CB 0.000 27.762 27.740 0.036 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568