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 3nqv_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKASSLRALK LMHLATXXXD DTDENVIALC HQAKTPVGNT DAIFIYPRFI DATA SEQUENCE PIARKTLKEQ GTPEIRICTS TNFPHGNDDI DIALAETRAA IAYGADSVAV DATA SEQUENCE VFPYRALMAG NEQVGFDLVK ACKEACAAAN VLLAVIIETG ELKDEALIRK DATA SEQUENCE ASEISIKAGA DNIVTSTPGK VAEGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE VGGVRTAEDA QKYLAIADEL FGADWADSRH YAFGASSSLL ASLLKALGH 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.879 176.870 0.014 0.000 1.165 4 L CA 0.000 54.848 54.840 0.014 0.000 0.813 4 L CB 0.000 42.065 42.059 0.010 0.000 0.961 5 K N 0.278 120.687 120.400 0.016 0.000 2.031 5 K HA 0.305 4.630 4.320 0.009 0.000 0.205 5 K C 2.566 179.180 176.600 0.023 0.000 1.049 5 K CA 1.893 58.192 56.287 0.020 0.000 0.939 5 K CB -0.596 31.916 32.500 0.020 0.000 0.717 5 K HN 1.363 nan 8.250 nan 0.000 0.438 6 A N 1.720 124.553 122.820 0.023 0.000 1.883 6 A HA -0.212 4.113 4.320 0.009 0.000 0.217 6 A C 2.364 179.966 177.584 0.030 0.000 1.186 6 A CA 2.520 54.572 52.037 0.026 0.000 0.624 6 A CB -0.979 18.036 19.000 0.024 0.000 0.822 6 A HN 0.577 nan 8.150 nan 0.000 0.444 7 S N -0.767 114.951 115.700 0.030 0.000 2.402 7 S HA -0.088 4.387 4.470 0.009 0.000 0.229 7 S C 1.988 176.608 174.600 0.033 0.000 1.021 7 S CA 1.521 59.744 58.200 0.038 0.000 0.974 7 S CB -0.545 62.678 63.200 0.039 0.000 0.800 7 S HN 0.422 nan 8.310 nan 0.000 0.484 8 S N 1.723 117.434 115.700 0.018 0.000 2.387 8 S HA 0.128 4.604 4.470 0.009 0.000 0.226 8 S C 1.693 176.301 174.600 0.013 0.000 1.026 8 S CA 0.938 59.139 58.200 0.002 0.000 0.972 8 S CB -0.520 62.680 63.200 -0.001 0.000 0.814 8 S HN 0.427 nan 8.310 nan 0.000 0.477 9 L N 2.268 123.506 121.223 0.025 0.000 2.056 9 L HA 0.066 4.411 4.340 0.009 0.000 0.207 9 L C 2.321 179.215 176.870 0.040 0.000 1.078 9 L CA 1.647 56.504 54.840 0.028 0.000 0.749 9 L CB -0.551 41.525 42.059 0.028 0.000 0.901 9 L HN 0.133 nan 8.230 nan 0.000 0.433 10 R N -0.558 119.971 120.500 0.048 0.000 2.083 10 R HA -0.194 4.152 4.340 0.009 0.000 0.237 10 R C 2.100 178.464 176.300 0.107 0.000 1.137 10 R CA 1.605 57.744 56.100 0.064 0.000 0.951 10 R CB -0.394 29.942 30.300 0.060 0.000 0.851 10 R HN 0.506 nan 8.270 nan 0.000 0.434 11 A N 1.103 123.995 122.820 0.121 0.000 1.930 11 A HA -0.129 4.197 4.320 0.009 0.000 0.217 11 A C 2.159 179.836 177.584 0.156 0.000 1.175 11 A CA 1.103 53.266 52.037 0.211 0.000 0.627 11 A CB -0.550 18.466 19.000 0.027 0.000 0.815 11 A HN 0.463 nan 8.150 nan 0.000 0.443 12 L N -0.409 120.852 121.223 0.063 0.000 2.046 12 L HA -0.179 4.166 4.340 0.009 0.000 0.208 12 L C 2.170 179.085 176.870 0.075 0.000 1.077 12 L CA 1.948 56.815 54.840 0.044 0.000 0.747 12 L CB -0.246 41.821 42.059 0.014 0.000 0.896 12 L HN 0.298 nan 8.230 nan 0.000 0.432 13 K N -0.403 120.043 120.400 0.076 0.000 2.439 13 K HA -0.041 4.285 4.320 0.009 0.000 0.197 13 K C 1.569 178.229 176.600 0.100 0.000 1.041 13 K CA 0.691 57.022 56.287 0.073 0.000 0.970 13 K CB 0.023 32.555 32.500 0.053 0.000 0.773 13 K HN 0.407 nan 8.250 nan 0.000 0.479 14 L N 0.290 121.600 121.223 0.146 0.000 2.640 14 L HA 0.194 4.539 4.340 0.009 0.000 0.230 14 L C 0.542 177.503 176.870 0.151 0.000 1.123 14 L CA -0.322 54.605 54.840 0.145 0.000 0.900 14 L CB 0.066 42.230 42.059 0.175 0.000 1.146 14 L HN 0.149 nan 8.230 nan 0.000 0.484 15 M N -0.174 119.540 119.600 0.190 0.000 2.238 15 M HA 0.079 4.564 4.480 0.009 0.000 0.347 15 M C -0.252 176.204 176.300 0.260 0.000 1.173 15 M CA 0.525 55.935 55.300 0.183 0.000 1.147 15 M CB 0.404 33.081 32.600 0.129 0.000 1.547 15 M HN 0.101 nan 8.290 nan 0.000 0.455 16 H N 3.050 122.147 119.070 0.045 0.000 2.673 16 H HA 0.314 4.876 4.556 0.010 0.000 0.293 16 H C -1.045 174.302 175.328 0.032 0.000 1.065 16 H CA -0.919 55.147 56.048 0.030 0.000 1.236 16 H CB 0.986 30.752 29.762 0.007 0.000 1.389 16 H HN 0.402 nan 8.280 nan 0.000 0.481 17 L N 3.435 124.742 121.223 0.139 0.000 2.290 17 L HA 0.482 4.827 4.340 0.009 0.000 0.284 17 L C -0.296 176.622 176.870 0.079 0.000 1.078 17 L CA -0.036 54.850 54.840 0.076 0.000 0.815 17 L CB 0.403 42.486 42.059 0.041 0.000 1.162 17 L HN 0.637 nan 8.230 nan 0.000 0.435 18 A N 3.513 126.370 122.820 0.061 0.000 2.386 18 A HA 0.803 5.128 4.320 0.009 0.000 0.308 18 A C 0.027 177.617 177.584 0.009 0.000 1.128 18 A CA -0.537 51.545 52.037 0.075 0.000 0.789 18 A CB 0.989 20.048 19.000 0.099 0.000 1.325 18 A HN 0.691 nan 8.150 nan 0.000 0.437 24 D N 0.837 121.136 120.400 -0.169 0.000 2.506 24 D HA 0.313 4.958 4.640 0.009 0.000 0.234 24 D C 0.559 176.624 176.300 -0.393 0.000 1.143 24 D CA 0.839 54.596 54.000 -0.404 0.000 0.871 24 D CB 0.569 40.995 40.800 -0.623 0.000 1.190 24 D HN 0.380 nan 8.370 nan 0.000 0.459 25 T N -1.693 112.490 114.554 -0.617 0.000 2.841 25 T HA 0.256 4.612 4.350 0.009 0.000 0.296 25 T C 0.668 174.971 174.700 -0.662 0.000 1.166 25 T CA -0.847 60.961 62.100 -0.488 0.000 1.007 25 T CB 1.653 70.425 68.868 -0.161 0.000 1.253 25 T HN -0.053 nan 8.240 nan 0.000 0.511 26 D N 0.600 120.829 120.400 -0.285 0.000 2.116 26 D HA -0.095 4.550 4.640 0.009 0.000 0.193 26 D C 1.805 177.994 176.300 -0.184 0.000 0.998 26 D CA 1.740 55.648 54.000 -0.153 0.000 0.836 26 D CB -0.122 40.692 40.800 0.023 0.000 0.951 26 D HN 0.732 nan 8.370 nan 0.000 0.449 27 E N 0.339 120.456 120.200 -0.139 0.000 2.058 27 E HA -0.133 4.222 4.350 0.009 0.000 0.194 27 E C 1.838 178.347 176.600 -0.152 0.000 0.997 27 E CA 0.945 57.278 56.400 -0.112 0.000 0.801 27 E CB -0.261 29.397 29.700 -0.070 0.000 0.746 27 E HN 0.222 nan 8.360 nan 0.000 0.450 28 N N -0.306 118.275 118.700 -0.197 0.000 2.120 28 N HA -0.117 4.628 4.740 0.009 0.000 0.188 28 N C 1.666 177.030 175.510 -0.244 0.000 1.024 28 N CA 0.895 53.822 53.050 -0.205 0.000 0.852 28 N CB -0.297 38.044 38.487 -0.244 0.000 1.003 28 N HN 0.009 nan 8.380 nan 0.000 0.424 29 V N 0.860 120.574 119.914 -0.332 0.000 2.453 29 V HA -0.080 4.045 4.120 0.009 0.000 0.247 29 V C 2.075 178.014 176.094 -0.257 0.000 1.048 29 V CA 0.966 63.076 62.300 -0.316 0.000 1.049 29 V CB -0.332 31.252 31.823 -0.398 0.000 0.672 29 V HN 0.244 nan 8.190 nan 0.000 0.457 30 I N 0.494 120.913 120.570 -0.252 0.000 2.179 30 I HA -0.235 3.940 4.170 0.009 0.000 0.242 30 I C 2.664 178.515 176.117 -0.443 0.000 1.088 30 I CA 1.517 62.621 61.300 -0.326 0.000 1.357 30 I CB -0.536 37.329 38.000 -0.226 0.000 1.051 30 I HN 0.285 nan 8.210 nan 0.000 0.409 31 A N 0.567 123.245 122.820 -0.237 0.000 1.902 31 A HA -0.227 4.098 4.320 0.009 0.000 0.217 31 A C 2.249 179.762 177.584 -0.118 0.000 1.181 31 A CA 1.545 53.508 52.037 -0.123 0.000 0.623 31 A CB -0.824 18.140 19.000 -0.061 0.000 0.818 31 A HN 0.381 nan 8.150 nan 0.000 0.443 32 L N -0.062 121.072 121.223 -0.147 0.000 2.012 32 L HA -0.201 4.144 4.340 0.009 0.000 0.210 32 L C 2.518 179.325 176.870 -0.106 0.000 1.073 32 L CA 2.274 57.046 54.840 -0.112 0.000 0.748 32 L CB -0.882 41.099 42.059 -0.130 0.000 0.891 32 L HN 0.490 nan 8.230 nan 0.000 0.431 33 C N -0.664 118.531 119.300 -0.175 0.000 2.413 33 C HA -0.189 4.276 4.460 0.009 0.000 0.276 33 C C 2.634 177.594 174.990 -0.051 0.000 1.248 33 C CA 0.784 59.715 59.018 -0.145 0.000 1.742 33 C CB -1.513 26.096 27.740 -0.217 0.000 2.017 33 C HN 0.626 nan 8.230 nan 0.000 0.481 34 H N 0.114 119.161 119.070 -0.039 0.000 2.387 34 H HA -0.133 4.428 4.556 0.009 0.000 0.299 34 H C 2.236 177.545 175.328 -0.032 0.000 1.090 34 H CA 1.615 57.643 56.048 -0.033 0.000 1.332 34 H CB -0.768 28.975 29.762 -0.032 0.000 1.386 34 H HN 0.623 nan 8.280 nan 0.000 0.516 35 Q N 0.365 120.208 119.800 0.073 0.000 2.167 35 Q HA -0.055 4.290 4.340 0.009 0.000 0.202 35 Q C 2.197 178.205 176.000 0.013 0.000 0.970 35 Q CA 1.045 56.865 55.803 0.029 0.000 0.855 35 Q CB 0.015 28.755 28.738 0.003 0.000 0.911 35 Q HN 0.421 nan 8.270 nan 0.000 0.438 36 A N 0.784 123.610 122.820 0.010 0.000 2.121 36 A HA -0.097 4.228 4.320 0.009 0.000 0.218 36 A C 1.098 178.687 177.584 0.008 0.000 1.154 36 A CA 0.641 52.682 52.037 0.007 0.000 0.679 36 A CB -0.123 18.876 19.000 -0.001 0.000 0.795 36 A HN 0.157 nan 8.150 nan 0.000 0.458 37 K N 1.566 121.976 120.400 0.016 0.000 2.300 37 K HA 0.281 4.607 4.320 0.009 0.000 0.264 37 K C -0.202 176.389 176.600 -0.015 0.000 1.083 37 K CA 0.045 56.336 56.287 0.005 0.000 0.958 37 K CB 0.324 32.836 32.500 0.020 0.000 1.318 37 K HN 0.351 nan 8.250 nan 0.000 0.448 38 T N 0.556 115.089 114.554 -0.035 0.000 2.936 38 T HA 0.401 4.756 4.350 0.009 0.000 0.282 38 T C -1.795 172.840 174.700 -0.108 0.000 1.003 38 T CA -1.869 60.188 62.100 -0.071 0.000 1.005 38 T CB 1.308 70.127 68.868 -0.082 0.000 1.097 38 T HN 0.253 nan 8.240 nan 0.000 0.532 39 P HA 0.012 nan 4.420 nan 0.000 0.223 39 P C 1.228 178.398 177.300 -0.216 0.000 1.144 39 P CA 0.673 63.644 63.100 -0.215 0.000 0.783 39 P CB -0.164 31.318 31.700 -0.364 0.000 0.771 40 V N -5.871 113.910 119.914 -0.222 0.000 3.528 40 V HA 0.669 4.794 4.120 0.009 0.000 0.294 40 V C 0.621 176.679 176.094 -0.059 0.000 1.404 40 V CA 0.398 62.621 62.300 -0.128 0.000 1.065 40 V CB -0.160 31.595 31.823 -0.114 0.000 0.904 40 V HN 0.202 nan 8.190 nan 0.000 0.435 41 G N 0.351 109.117 108.800 -0.056 0.000 2.369 41 G HA2 0.082 4.047 3.960 0.009 0.000 0.307 41 G HA3 0.082 4.047 3.960 0.009 0.000 0.307 41 G C -1.764 173.124 174.900 -0.020 0.000 1.327 41 G CA -0.611 44.474 45.100 -0.026 0.000 0.963 41 G HN 0.289 nan 8.290 nan 0.000 0.590 42 N N 0.433 119.131 118.700 -0.004 0.000 2.456 42 N HA 0.654 5.399 4.740 0.009 0.000 0.296 42 N C 0.818 176.340 175.510 0.019 0.000 1.102 42 N CA 0.219 53.271 53.050 0.004 0.000 0.924 42 N CB 1.538 40.028 38.487 0.006 0.000 1.186 42 N HN 1.003 nan 8.380 nan 0.000 0.492 43 T N -2.446 112.124 114.554 0.026 0.000 2.795 43 T HA -0.011 4.345 4.350 0.009 0.000 0.314 43 T C 0.882 175.618 174.700 0.060 0.000 1.069 43 T CA -0.136 61.996 62.100 0.054 0.000 1.071 43 T CB 0.648 69.552 68.868 0.060 0.000 0.988 43 T HN 0.457 nan 8.240 nan 0.000 0.543 44 D N 0.511 120.972 120.400 0.102 0.000 2.234 44 D HA 0.228 4.873 4.640 0.009 0.000 0.205 44 D C 0.526 176.847 176.300 0.035 0.000 0.962 44 D CA 1.083 55.137 54.000 0.090 0.000 0.855 44 D CB -0.033 40.861 40.800 0.157 0.000 0.951 44 D HN 0.962 nan 8.370 nan 0.000 0.500 45 A N -0.762 122.079 122.820 0.035 0.000 2.599 45 A HA 0.588 4.913 4.320 0.009 0.000 0.290 45 A C -1.128 176.432 177.584 -0.041 0.000 1.101 45 A CA -0.798 51.183 52.037 -0.094 0.000 0.674 45 A CB 0.612 19.368 19.000 -0.408 0.000 1.277 45 A HN 0.225 nan 8.150 nan 0.000 0.419 46 I N -2.496 118.031 120.570 -0.071 0.000 2.910 46 I HA 0.909 5.084 4.170 0.009 0.000 0.310 46 I C -1.050 175.062 176.117 -0.007 0.000 1.043 46 I CA -0.928 60.358 61.300 -0.023 0.000 1.053 46 I CB 2.081 40.049 38.000 -0.055 0.000 1.242 46 I HN 0.647 nan 8.210 nan 0.000 0.452 47 F N 5.832 125.714 119.950 -0.114 0.000 2.507 47 F HA 0.776 5.309 4.527 0.009 0.000 0.328 47 F C -0.839 174.867 175.800 -0.157 0.000 1.136 47 F CA -0.642 57.282 58.000 -0.127 0.000 0.930 47 F CB 1.256 40.205 39.000 -0.086 0.000 1.166 47 F HN 0.562 nan 8.300 nan 0.000 0.436 48 I N 1.565 121.660 120.570 -0.792 0.000 3.195 48 I HA 0.508 4.684 4.170 0.009 0.000 0.313 48 I C -1.521 174.241 176.117 -0.591 0.000 1.237 48 I CA -1.246 59.714 61.300 -0.566 0.000 0.963 48 I CB 1.740 39.577 38.000 -0.272 0.000 1.278 48 I HN 0.322 nan 8.210 nan 0.000 0.460 49 Y N 2.080 122.235 120.300 -0.241 0.000 2.457 49 Y HA 0.232 4.788 4.550 0.009 0.000 0.341 49 Y C -1.667 174.055 175.900 -0.297 0.000 1.240 49 Y CA -1.679 56.288 58.100 -0.221 0.000 1.437 49 Y CB -0.310 38.150 38.460 -0.001 0.000 1.328 49 Y HN 0.411 nan 8.280 nan 0.000 0.588 50 P HA -0.200 nan 4.420 nan 0.000 0.216 50 P C 1.230 177.992 177.300 -0.897 0.000 1.153 50 P CA 2.308 65.192 63.100 -0.359 0.000 0.858 50 P CB 0.119 31.735 31.700 -0.140 0.000 0.789 51 R N -1.498 118.427 120.500 -0.958 0.000 2.237 51 R HA -0.018 4.328 4.340 0.009 0.000 0.219 51 R C 1.081 176.796 176.300 -0.975 0.000 1.080 51 R CA 1.221 56.544 56.100 -1.295 0.000 0.995 51 R CB -1.191 28.579 30.300 -0.883 0.000 0.875 51 R HN 0.155 nan 8.270 nan 0.000 0.462 52 F N 0.860 120.590 119.950 -0.367 0.000 2.765 52 F HA 0.312 4.845 4.527 0.009 0.000 0.302 52 F C 1.691 177.353 175.800 -0.231 0.000 1.111 52 F CA -0.674 57.184 58.000 -0.238 0.000 1.359 52 F CB -0.059 38.833 39.000 -0.180 0.000 1.097 52 F HN -0.112 nan 8.300 nan 0.000 0.577 53 I N 0.945 121.402 120.570 -0.188 0.000 2.179 53 I HA -0.206 3.969 4.170 0.009 0.000 0.242 53 I C -0.363 175.727 176.117 -0.045 0.000 1.088 53 I CA 1.331 62.564 61.300 -0.112 0.000 1.357 53 I CB -1.465 36.469 38.000 -0.111 0.000 1.051 53 I HN 0.024 nan 8.210 nan 0.000 0.409 54 P HA -0.185 nan 4.420 nan 0.000 0.215 54 P C 1.831 179.136 177.300 0.007 0.000 1.153 54 P CA 1.343 64.453 63.100 0.015 0.000 0.853 54 P CB 0.045 31.775 31.700 0.051 0.000 0.788 55 I N -0.590 119.989 120.570 0.015 0.000 2.439 55 I HA -0.086 4.090 4.170 0.009 0.000 0.251 55 I C 1.991 178.100 176.117 -0.014 0.000 1.139 55 I CA 0.896 62.206 61.300 0.016 0.000 1.438 55 I CB -1.070 36.958 38.000 0.047 0.000 1.085 55 I HN -0.186 nan 8.210 nan 0.000 0.427 56 A N 0.297 123.103 122.820 -0.023 0.000 1.902 56 A HA -0.233 4.093 4.320 0.009 0.000 0.217 56 A C 2.443 179.999 177.584 -0.047 0.000 1.181 56 A CA 1.823 53.826 52.037 -0.057 0.000 0.623 56 A CB -0.623 18.335 19.000 -0.070 0.000 0.818 56 A HN 0.403 nan 8.150 nan 0.000 0.443 57 R N 0.339 120.820 120.500 -0.032 0.000 2.073 57 R HA -0.131 4.214 4.340 0.009 0.000 0.234 57 R C 2.150 178.440 176.300 -0.016 0.000 1.134 57 R CA 2.206 58.291 56.100 -0.024 0.000 0.952 57 R CB -0.482 29.808 30.300 -0.016 0.000 0.850 57 R HN 0.559 nan 8.270 nan 0.000 0.433 58 K N -0.949 119.445 120.400 -0.010 0.000 2.044 58 K HA -0.145 4.180 4.320 0.009 0.000 0.210 58 K C 1.667 178.266 176.600 -0.003 0.000 1.049 58 K CA 2.172 58.457 56.287 -0.003 0.000 0.927 58 K CB -0.262 32.239 32.500 0.001 0.000 0.713 58 K HN 0.242 nan 8.250 nan 0.000 0.443 59 T N 1.591 116.134 114.554 -0.018 0.000 2.777 59 T HA -0.089 4.266 4.350 0.009 0.000 0.266 59 T C 1.792 176.493 174.700 0.002 0.000 1.040 59 T CA 1.314 63.402 62.100 -0.020 0.000 1.141 59 T CB -0.111 68.696 68.868 -0.103 0.000 0.868 59 T HN 0.153 nan 8.240 nan 0.000 0.444 60 L N 0.699 121.912 121.223 -0.016 0.000 2.056 60 L HA -0.064 4.281 4.340 0.009 0.000 0.207 60 L C 2.705 179.580 176.870 0.009 0.000 1.078 60 L CA 1.333 56.171 54.840 -0.004 0.000 0.749 60 L CB -0.468 41.579 42.059 -0.021 0.000 0.901 60 L HN 0.207 nan 8.230 nan 0.000 0.433 61 K N 0.633 121.035 120.400 0.003 0.000 2.026 61 K HA -0.212 4.114 4.320 0.009 0.000 0.208 61 K C 1.890 178.498 176.600 0.013 0.000 1.048 61 K CA 1.703 57.993 56.287 0.005 0.000 0.929 61 K CB -0.033 32.468 32.500 0.002 0.000 0.713 61 K HN 0.350 nan 8.250 nan 0.000 0.439 62 E N 0.433 120.646 120.200 0.021 0.000 2.153 62 E HA -0.238 4.117 4.350 0.009 0.000 0.194 62 E C 1.819 178.438 176.600 0.032 0.000 0.988 62 E CA 1.395 57.812 56.400 0.027 0.000 0.811 62 E CB -0.043 29.679 29.700 0.036 0.000 0.746 62 E HN 0.620 nan 8.360 nan 0.000 0.466 63 Q N -0.090 119.738 119.800 0.047 0.000 2.320 63 Q HA 0.151 4.496 4.340 0.009 0.000 0.201 63 Q C 0.910 176.922 176.000 0.020 0.000 0.910 63 Q CA 0.533 56.361 55.803 0.041 0.000 0.946 63 Q CB 0.539 29.332 28.738 0.092 0.000 1.062 63 Q HN 0.180 nan 8.270 nan 0.000 0.503 64 G N 1.287 110.097 108.800 0.015 0.000 2.137 64 G HA2 -0.280 3.685 3.960 0.009 0.000 0.237 64 G HA3 -0.280 3.685 3.960 0.009 0.000 0.237 64 G C 0.300 175.203 174.900 0.005 0.000 1.002 64 G CA 0.475 45.579 45.100 0.007 0.000 0.702 64 G HN 0.611 nan 8.290 nan 0.000 0.515 65 T N -2.018 112.541 114.554 0.008 0.000 3.438 65 T HA 0.630 4.985 4.350 0.009 0.000 0.244 65 T C -0.899 173.800 174.700 -0.002 0.000 1.269 65 T CA -0.603 61.499 62.100 0.004 0.000 1.371 65 T CB 1.787 70.659 68.868 0.008 0.000 1.002 65 T HN 0.107 nan 8.240 nan 0.000 0.637 66 P HA -0.099 nan 4.420 nan 0.000 0.226 66 P C 1.268 178.561 177.300 -0.012 0.000 1.153 66 P CA 0.896 63.992 63.100 -0.008 0.000 0.777 66 P CB 0.298 31.994 31.700 -0.006 0.000 0.794 67 E N 0.371 120.565 120.200 -0.010 0.000 2.442 67 E HA -0.011 4.345 4.350 0.009 0.000 0.195 67 E C 0.752 177.343 176.600 -0.016 0.000 1.030 67 E CA -0.109 56.284 56.400 -0.012 0.000 0.869 67 E CB -0.585 29.111 29.700 -0.006 0.000 0.857 67 E HN 0.296 nan 8.360 nan 0.000 0.505 68 I N 3.128 123.688 120.570 -0.016 0.000 2.587 68 I HA 0.036 4.212 4.170 0.009 0.000 0.284 68 I C 0.813 176.904 176.117 -0.044 0.000 1.134 68 I CA 0.016 61.302 61.300 -0.023 0.000 1.410 68 I CB 0.279 38.268 38.000 -0.019 0.000 1.392 68 I HN -0.134 nan 8.210 nan 0.000 0.545 69 R N 6.293 126.755 120.500 -0.063 0.000 2.560 69 R HA 0.575 4.920 4.340 0.009 0.000 0.270 69 R C -0.569 175.660 176.300 -0.119 0.000 1.074 69 R CA -0.504 55.541 56.100 -0.091 0.000 1.140 69 R CB 0.930 31.162 30.300 -0.114 0.000 1.073 69 R HN 0.520 nan 8.270 nan 0.000 0.527 70 I N 1.388 121.888 120.570 -0.117 0.000 2.382 70 I HA 0.265 4.440 4.170 0.009 0.000 0.286 70 I C -0.556 175.470 176.117 -0.152 0.000 1.002 70 I CA -0.641 60.580 61.300 -0.132 0.000 1.135 70 I CB 1.538 39.474 38.000 -0.108 0.000 1.288 70 I HN 0.497 nan 8.210 nan 0.000 0.448 71 C N 3.910 123.104 119.300 -0.178 0.000 2.391 71 C HA 0.818 5.283 4.460 0.009 0.000 0.339 71 C C 0.676 175.497 174.990 -0.282 0.000 1.205 71 C CA -0.217 58.715 59.018 -0.143 0.000 1.937 71 C CB 1.522 29.230 27.740 -0.054 0.000 2.341 71 C HN 0.819 nan 8.230 nan 0.000 0.516 72 T N 0.237 114.636 114.554 -0.258 0.000 2.696 72 T HA 0.703 5.058 4.350 0.009 0.000 0.291 72 T C -1.150 173.395 174.700 -0.259 0.000 1.095 72 T CA -0.204 61.591 62.100 -0.508 0.000 1.026 72 T CB 1.793 70.456 68.868 -0.342 0.000 1.390 72 T HN 0.768 nan 8.240 nan 0.000 0.513 73 S N 0.005 115.512 115.700 -0.322 0.000 2.569 73 S HA 0.829 5.305 4.470 0.009 0.000 0.280 73 S C -0.971 173.583 174.600 -0.076 0.000 1.111 73 S CA -0.222 57.892 58.200 -0.143 0.000 0.887 73 S CB 1.491 64.512 63.200 -0.298 0.000 1.095 73 S HN 1.135 nan 8.310 nan 0.000 0.476 74 T N 0.572 115.171 114.554 0.075 0.000 2.865 74 T HA 0.578 4.933 4.350 0.009 0.000 0.294 74 T C -0.132 174.678 174.700 0.184 0.000 1.119 74 T CA -0.566 61.600 62.100 0.109 0.000 1.007 74 T CB 1.105 70.007 68.868 0.057 0.000 1.225 74 T HN 0.737 nan 8.240 nan 0.000 0.515 75 N N -0.677 118.103 118.700 0.133 0.000 2.735 75 N HA -0.176 4.570 4.740 0.009 0.000 0.248 75 N C -1.022 174.587 175.510 0.165 0.000 1.083 75 N CA 0.615 53.734 53.050 0.115 0.000 0.703 75 N CB -1.603 36.941 38.487 0.094 0.000 1.005 75 N HN 0.698 nan 8.380 nan 0.000 0.550 76 F N 0.227 120.168 119.950 -0.016 0.000 2.508 76 F HA 0.666 5.198 4.527 0.009 0.000 0.325 76 F C -1.522 174.178 175.800 -0.167 0.000 1.090 76 F CA -1.727 56.271 58.000 -0.004 0.000 0.945 76 F CB 1.599 40.645 39.000 0.075 0.000 1.156 76 F HN -0.091 nan 8.300 nan 0.000 0.463 77 P HA 0.110 nan 4.420 nan 0.000 0.261 77 P C 0.480 177.650 177.300 -0.215 0.000 1.268 77 P CA 0.830 63.361 63.100 -0.949 0.000 0.833 77 P CB -0.073 30.988 31.700 -1.065 0.000 1.231 78 H N 0.133 119.149 119.070 -0.089 0.000 2.462 78 H HA 0.128 4.689 4.556 0.009 0.000 0.292 78 H C 1.226 176.532 175.328 -0.037 0.000 1.049 78 H CA 0.261 56.292 56.048 -0.027 0.000 1.334 78 H CB -0.318 29.417 29.762 -0.046 0.000 1.404 78 H HN 0.184 nan 8.280 nan 0.000 0.544 79 G N 1.546 110.416 108.800 0.117 0.000 2.295 79 G HA2 -0.286 3.679 3.960 0.009 0.000 0.287 79 G HA3 -0.286 3.679 3.960 0.009 0.000 0.287 79 G C -0.360 174.475 174.900 -0.109 0.000 1.055 79 G CA 0.037 45.153 45.100 0.026 0.000 0.922 79 G HN 0.303 nan 8.290 nan 0.000 0.503 80 N N 0.451 119.131 118.700 -0.033 0.000 2.288 80 N HA 0.320 5.065 4.740 0.009 0.000 0.237 80 N C 0.999 176.459 175.510 -0.083 0.000 1.311 80 N CA 0.329 53.344 53.050 -0.059 0.000 0.909 80 N CB 0.415 38.898 38.487 -0.006 0.000 1.167 80 N HN 0.495 nan 8.380 nan 0.000 0.476 81 D N -1.820 118.530 120.400 -0.083 0.000 2.463 81 D HA 0.003 4.648 4.640 0.009 0.000 0.224 81 D C -0.584 175.679 176.300 -0.062 0.000 1.174 81 D CA -0.224 53.721 54.000 -0.091 0.000 0.829 81 D CB -0.338 40.406 40.800 -0.093 0.000 0.993 81 D HN 0.209 nan 8.370 nan 0.000 0.497 82 D N 1.000 121.373 120.400 -0.044 0.000 2.380 82 D HA 0.153 4.798 4.640 0.009 0.000 0.230 82 D C 1.283 177.566 176.300 -0.030 0.000 1.154 82 D CA -0.422 53.559 54.000 -0.030 0.000 0.859 82 D CB 0.778 41.567 40.800 -0.019 0.000 1.045 82 D HN 0.075 nan 8.370 nan 0.000 0.495 83 I N 2.486 123.037 120.570 -0.031 0.000 2.252 83 I HA -0.224 3.951 4.170 0.009 0.000 0.245 83 I C 1.643 177.748 176.117 -0.021 0.000 1.102 83 I CA 0.611 61.894 61.300 -0.030 0.000 1.385 83 I CB 0.074 38.058 38.000 -0.027 0.000 1.064 83 I HN 0.300 nan 8.210 nan 0.000 0.414 84 D N 1.121 121.510 120.400 -0.017 0.000 2.123 84 D HA -0.166 4.479 4.640 0.009 0.000 0.196 84 D C 2.261 178.553 176.300 -0.014 0.000 0.992 84 D CA 1.472 55.463 54.000 -0.015 0.000 0.833 84 D CB -0.175 40.617 40.800 -0.013 0.000 0.954 84 D HN 0.359 nan 8.370 nan 0.000 0.455 85 I N 1.035 121.597 120.570 -0.012 0.000 2.233 85 I HA -0.210 3.965 4.170 0.009 0.000 0.243 85 I C 2.524 178.638 176.117 -0.005 0.000 1.093 85 I CA 0.854 62.149 61.300 -0.009 0.000 1.380 85 I CB -0.248 37.749 38.000 -0.006 0.000 1.067 85 I HN -0.084 nan 8.210 nan 0.000 0.413 86 A N 0.820 123.638 122.820 -0.004 0.000 1.917 86 A HA -0.260 4.066 4.320 0.009 0.000 0.219 86 A C 2.256 179.840 177.584 0.000 0.000 1.182 86 A CA 1.837 53.876 52.037 0.004 0.000 0.633 86 A CB -0.858 18.142 19.000 -0.001 0.000 0.819 86 A HN 0.412 nan 8.150 nan 0.000 0.448 87 L N -0.462 120.756 121.223 -0.009 0.000 2.056 87 L HA 0.017 4.363 4.340 0.009 0.000 0.207 87 L C 2.661 179.522 176.870 -0.015 0.000 1.078 87 L CA 2.150 56.982 54.840 -0.013 0.000 0.749 87 L CB -0.874 41.174 42.059 -0.017 0.000 0.901 87 L HN 0.333 nan 8.230 nan 0.000 0.433 88 A N -0.593 122.217 122.820 -0.016 0.000 1.883 88 A HA -0.244 4.081 4.320 0.009 0.000 0.217 88 A C 2.156 179.728 177.584 -0.020 0.000 1.186 88 A CA 1.930 53.954 52.037 -0.022 0.000 0.624 88 A CB -0.700 18.287 19.000 -0.022 0.000 0.822 88 A HN 0.622 nan 8.150 nan 0.000 0.444 89 E N -0.931 119.265 120.200 -0.007 0.000 2.077 89 E HA -0.141 4.214 4.350 0.009 0.000 0.193 89 E C 2.067 178.672 176.600 0.007 0.000 0.989 89 E CA 1.611 58.014 56.400 0.004 0.000 0.800 89 E CB -0.344 29.366 29.700 0.016 0.000 0.746 89 E HN 0.613 nan 8.360 nan 0.000 0.452 90 T N 0.849 115.405 114.554 0.003 0.000 2.777 90 T HA -0.108 4.247 4.350 0.009 0.000 0.266 90 T C 1.789 176.483 174.700 -0.010 0.000 1.040 90 T CA 0.929 63.031 62.100 0.002 0.000 1.141 90 T CB -0.107 68.762 68.868 0.002 0.000 0.868 90 T HN 0.131 nan 8.240 nan 0.000 0.444 91 R N 1.068 121.554 120.500 -0.023 0.000 2.081 91 R HA 0.018 4.363 4.340 0.009 0.000 0.235 91 R C 2.818 179.081 176.300 -0.061 0.000 1.131 91 R CA 1.308 57.384 56.100 -0.039 0.000 0.960 91 R CB -0.491 29.783 30.300 -0.044 0.000 0.856 91 R HN 0.360 nan 8.270 nan 0.000 0.436 92 A N 1.475 124.255 122.820 -0.067 0.000 1.877 92 A HA -0.096 4.230 4.320 0.009 0.000 0.216 92 A C 2.430 179.983 177.584 -0.052 0.000 1.186 92 A CA 1.603 53.563 52.037 -0.129 0.000 0.620 92 A CB -0.665 18.274 19.000 -0.102 0.000 0.822 92 A HN 0.384 nan 8.150 nan 0.000 0.443 93 A N 0.021 122.880 122.820 0.065 0.000 1.917 93 A HA -0.156 4.170 4.320 0.009 0.000 0.219 93 A C 2.129 179.754 177.584 0.070 0.000 1.182 93 A CA 1.690 53.802 52.037 0.124 0.000 0.633 93 A CB -0.671 18.355 19.000 0.044 0.000 0.819 93 A HN 0.518 nan 8.150 nan 0.000 0.448 94 I N -0.373 120.202 120.570 0.009 0.000 2.179 94 I HA -0.293 3.883 4.170 0.009 0.000 0.242 94 I C 2.977 179.082 176.117 -0.020 0.000 1.088 94 I CA 1.093 62.388 61.300 -0.008 0.000 1.357 94 I CB -0.348 37.638 38.000 -0.023 0.000 1.051 94 I HN 0.366 nan 8.210 nan 0.000 0.409 95 A N 0.039 122.819 122.820 -0.068 0.000 1.933 95 A HA -0.245 4.081 4.320 0.009 0.000 0.218 95 A C 2.125 179.650 177.584 -0.098 0.000 1.175 95 A CA 1.549 53.515 52.037 -0.119 0.000 0.628 95 A CB -0.969 17.904 19.000 -0.213 0.000 0.814 95 A HN 0.413 nan 8.150 nan 0.000 0.444 96 Y N -0.905 119.361 120.300 -0.058 0.000 2.352 96 Y HA 0.168 4.724 4.550 0.009 0.000 0.292 96 Y C 2.002 177.868 175.900 -0.056 0.000 1.136 96 Y CA 0.918 58.980 58.100 -0.063 0.000 1.227 96 Y CB -0.135 38.277 38.460 -0.079 0.000 0.991 96 Y HN 0.497 nan 8.280 nan 0.000 0.545 97 G N -1.311 107.550 108.800 0.102 0.000 2.147 97 G HA2 -0.002 3.964 3.960 0.009 0.000 0.128 97 G HA3 -0.002 3.964 3.960 0.009 0.000 0.128 97 G C 0.102 175.007 174.900 0.008 0.000 1.026 97 G CA -0.433 44.689 45.100 0.036 0.000 0.693 97 G HN 0.515 nan 8.290 nan 0.000 0.499 98 A N 0.167 122.992 122.820 0.009 0.000 2.561 98 A HA 0.450 4.775 4.320 0.009 0.000 0.234 98 A C 1.264 178.827 177.584 -0.036 0.000 1.055 98 A CA 1.099 53.118 52.037 -0.030 0.000 0.756 98 A CB 0.308 19.291 19.000 -0.029 0.000 0.986 98 A HN 0.233 nan 8.150 nan 0.000 0.505 99 D N -0.021 120.346 120.400 -0.056 0.000 2.213 99 D HA 0.061 4.706 4.640 0.009 0.000 0.205 99 D C 0.555 176.824 176.300 -0.052 0.000 0.961 99 D CA 1.642 55.609 54.000 -0.055 0.000 0.853 99 D CB 0.332 41.089 40.800 -0.071 0.000 0.967 99 D HN 0.468 nan 8.370 nan 0.000 0.496 100 S N -0.223 115.442 115.700 -0.057 0.000 2.546 100 S HA 0.470 4.945 4.470 0.009 0.000 0.274 100 S C -1.332 173.252 174.600 -0.026 0.000 1.121 100 S CA -0.668 57.511 58.200 -0.036 0.000 0.887 100 S CB 1.819 64.998 63.200 -0.035 0.000 1.094 100 S HN -0.200 nan 8.310 nan 0.000 0.474 101 V N 3.131 123.043 119.914 -0.003 0.000 2.448 101 V HA 0.788 4.913 4.120 0.009 0.000 0.295 101 V C 0.245 176.368 176.094 0.048 0.000 1.025 101 V CA -0.631 61.675 62.300 0.010 0.000 0.859 101 V CB 1.211 33.038 31.823 0.007 0.000 0.988 101 V HN 1.068 nan 8.190 nan 0.000 0.431 102 A N 4.734 127.606 122.820 0.087 0.000 2.294 102 A HA 0.659 4.984 4.320 0.009 0.000 0.316 102 A C -0.381 177.291 177.584 0.146 0.000 1.359 102 A CA -0.360 51.753 52.037 0.127 0.000 0.956 102 A CB 0.935 20.043 19.000 0.179 0.000 1.155 102 A HN 0.802 nan 8.150 nan 0.000 0.544 103 V N 4.676 124.671 119.914 0.136 0.000 2.546 103 V HA 0.321 4.446 4.120 0.009 0.000 0.284 103 V C 0.132 176.354 176.094 0.214 0.000 1.050 103 V CA -0.237 62.155 62.300 0.153 0.000 0.981 103 V CB 1.477 33.363 31.823 0.104 0.000 0.990 103 V HN 0.608 nan 8.190 nan 0.000 0.474 104 V N 8.189 128.254 119.914 0.252 0.000 2.470 104 V HA 0.151 4.276 4.120 0.009 0.000 0.276 104 V C 0.241 176.506 176.094 0.284 0.000 1.040 104 V CA -0.175 62.305 62.300 0.299 0.000 1.008 104 V CB 0.483 32.495 31.823 0.315 0.000 0.990 104 V HN 0.754 nan 8.190 nan 0.000 0.477 105 F N 8.763 128.828 119.950 0.192 0.000 2.553 105 F HA 0.247 4.780 4.527 0.010 0.000 0.356 105 F C -1.494 174.406 175.800 0.168 0.000 1.142 105 F CA -1.728 56.374 58.000 0.169 0.000 1.322 105 F CB 0.784 39.895 39.000 0.185 0.000 1.126 105 F HN 0.363 nan 8.300 nan 0.000 0.599 106 P HA 0.015 nan 4.420 nan 0.000 0.244 106 P C -0.486 176.785 177.300 -0.049 0.000 1.769 106 P CA 0.174 63.118 63.100 -0.260 0.000 1.102 106 P CB -0.797 30.701 31.700 -0.336 0.000 1.937 107 Y N 1.801 122.252 120.300 0.250 0.000 2.314 107 Y HA 0.029 4.585 4.550 0.009 0.000 0.293 107 Y C 2.207 178.209 175.900 0.170 0.000 1.129 107 Y CA 0.423 58.716 58.100 0.322 0.000 1.201 107 Y CB -1.020 37.594 38.460 0.257 0.000 0.999 107 Y HN -0.044 nan 8.280 nan 0.000 0.541 108 R N 0.958 121.310 120.500 -0.247 0.000 2.096 108 R HA -0.082 4.263 4.340 0.009 0.000 0.235 108 R C 2.601 178.893 176.300 -0.014 0.000 1.127 108 R CA 1.148 57.197 56.100 -0.086 0.000 0.968 108 R CB -0.555 29.620 30.300 -0.208 0.000 0.861 108 R HN 0.534 nan 8.270 nan 0.000 0.440 109 A N 1.348 124.139 122.820 -0.048 0.000 1.877 109 A HA -0.170 4.155 4.320 0.009 0.000 0.216 109 A C 2.090 179.707 177.584 0.055 0.000 1.186 109 A CA 1.121 53.148 52.037 -0.016 0.000 0.620 109 A CB -0.497 18.466 19.000 -0.062 0.000 0.822 109 A HN 0.250 nan 8.150 nan 0.000 0.443 110 L N -0.554 120.751 121.223 0.136 0.000 2.042 110 L HA -0.126 4.219 4.340 0.009 0.000 0.210 110 L C 2.422 179.381 176.870 0.149 0.000 1.076 110 L CA 2.212 57.175 54.840 0.205 0.000 0.749 110 L CB -0.490 41.804 42.059 0.391 0.000 0.893 110 L HN 0.442 nan 8.230 nan 0.000 0.432 111 M N -0.932 118.757 119.600 0.148 0.000 2.279 111 M HA -0.096 4.389 4.480 0.009 0.000 0.264 111 M C 1.813 178.159 176.300 0.076 0.000 1.062 111 M CA 1.458 56.827 55.300 0.116 0.000 1.099 111 M CB -0.389 32.291 32.600 0.134 0.000 1.394 111 M HN 0.430 nan 8.290 nan 0.000 0.426 112 A N -0.435 122.422 122.820 0.061 0.000 2.307 112 A HA 0.459 4.784 4.320 0.009 0.000 0.218 112 A C 1.536 179.143 177.584 0.039 0.000 1.228 112 A CA 0.587 52.647 52.037 0.039 0.000 0.857 112 A CB -0.655 18.358 19.000 0.022 0.000 0.897 112 A HN 0.626 nan 8.150 nan 0.000 0.495 113 G N -0.337 108.495 108.800 0.054 0.000 2.157 113 G HA2 -0.248 3.717 3.960 0.009 0.000 0.239 113 G HA3 -0.248 3.717 3.960 0.009 0.000 0.239 113 G C 0.036 174.965 174.900 0.049 0.000 0.982 113 G CA 0.152 45.282 45.100 0.050 0.000 0.650 113 G HN 0.616 nan 8.290 nan 0.000 0.527 114 N N 1.036 119.767 118.700 0.051 0.000 2.558 114 N HA 0.367 5.112 4.740 0.009 0.000 0.233 114 N C 1.118 176.670 175.510 0.071 0.000 1.038 114 N CA -0.125 52.951 53.050 0.043 0.000 0.934 114 N CB 0.542 39.041 38.487 0.019 0.000 1.175 114 N HN 0.527 nan 8.380 nan 0.000 0.512 115 E N 1.368 121.619 120.200 0.085 0.000 2.318 115 E HA -0.123 4.232 4.350 0.009 0.000 0.193 115 E C 0.837 177.516 176.600 0.132 0.000 0.998 115 E CA 0.346 56.827 56.400 0.135 0.000 0.859 115 E CB 0.378 30.147 29.700 0.115 0.000 0.812 115 E HN 0.520 nan 8.360 nan 0.000 0.492 116 Q N 1.021 120.868 119.800 0.079 0.000 2.123 116 Q HA -0.095 4.251 4.340 0.009 0.000 0.199 116 Q C 2.066 178.130 176.000 0.107 0.000 0.966 116 Q CA 0.955 56.809 55.803 0.086 0.000 0.845 116 Q CB -0.247 28.514 28.738 0.039 0.000 0.907 116 Q HN 0.185 nan 8.270 nan 0.000 0.439 117 V N -0.181 119.753 119.914 0.034 0.000 2.515 117 V HA -0.089 4.036 4.120 0.009 0.000 0.250 117 V C 1.857 177.894 176.094 -0.095 0.000 1.058 117 V CA 2.161 64.448 62.300 -0.021 0.000 1.064 117 V CB -0.780 31.010 31.823 -0.055 0.000 0.675 117 V HN 0.540 nan 8.190 nan 0.000 0.461 118 G N -1.071 107.621 108.800 -0.180 0.000 2.418 118 G HA2 -0.318 3.648 3.960 0.009 0.000 0.217 118 G HA3 -0.318 3.648 3.960 0.009 0.000 0.217 118 G C 1.529 176.389 174.900 -0.066 0.000 1.158 118 G CA 1.074 45.877 45.100 -0.495 0.000 0.771 118 G HN 0.564 nan 8.290 nan 0.000 0.545 119 F N 1.956 121.916 119.950 0.017 0.000 2.075 119 F HA -0.076 4.456 4.527 0.008 0.000 0.297 119 F C 2.309 178.125 175.800 0.027 0.000 1.113 119 F CA 2.028 60.072 58.000 0.072 0.000 1.218 119 F CB -0.052 38.993 39.000 0.075 0.000 0.984 119 F HN 0.075 nan 8.300 nan 0.000 0.472 120 D N 0.555 121.061 120.400 0.178 0.000 2.144 120 D HA -0.194 4.452 4.640 0.009 0.000 0.199 120 D C 2.356 178.621 176.300 -0.058 0.000 0.984 120 D CA 1.363 55.404 54.000 0.068 0.000 0.834 120 D CB -0.647 40.215 40.800 0.103 0.000 0.955 120 D HN 0.392 nan 8.370 nan 0.000 0.465 121 L N 0.403 121.582 121.223 -0.074 0.000 1.994 121 L HA -0.166 4.180 4.340 0.009 0.000 0.208 121 L C 2.303 179.120 176.870 -0.089 0.000 1.071 121 L CA 0.992 55.779 54.840 -0.088 0.000 0.745 121 L CB -0.078 41.905 42.059 -0.127 0.000 0.892 121 L HN -0.127 nan 8.230 nan 0.000 0.431 122 V N 0.064 119.916 119.914 -0.103 0.000 2.343 122 V HA -0.313 3.812 4.120 0.009 0.000 0.247 122 V C 2.545 178.559 176.094 -0.134 0.000 1.051 122 V CA 2.152 64.410 62.300 -0.069 0.000 1.036 122 V CB -0.614 31.209 31.823 0.000 0.000 0.654 122 V HN 0.481 nan 8.190 nan 0.000 0.451 123 K N 0.325 120.568 120.400 -0.262 0.000 2.057 123 K HA -0.193 4.132 4.320 0.009 0.000 0.207 123 K C 2.196 178.719 176.600 -0.129 0.000 1.049 123 K CA 1.624 57.749 56.287 -0.270 0.000 0.931 123 K CB -0.352 31.880 32.500 -0.448 0.000 0.714 123 K HN 0.418 nan 8.250 nan 0.000 0.440 124 A N 0.743 123.505 122.820 -0.097 0.000 1.902 124 A HA -0.186 4.140 4.320 0.009 0.000 0.217 124 A C 2.424 179.983 177.584 -0.042 0.000 1.181 124 A CA 1.749 53.754 52.037 -0.052 0.000 0.623 124 A CB -0.999 17.978 19.000 -0.038 0.000 0.818 124 A HN 0.582 nan 8.150 nan 0.000 0.443 125 C N -0.870 118.405 119.300 -0.041 0.000 2.440 125 C HA -0.012 4.454 4.460 0.009 0.000 0.278 125 C C 2.680 177.656 174.990 -0.023 0.000 1.295 125 C CA 1.381 60.385 59.018 -0.023 0.000 1.738 125 C CB -0.779 26.956 27.740 -0.008 0.000 1.987 125 C HN 0.708 nan 8.230 nan 0.000 0.492 126 K N 1.928 122.307 120.400 -0.035 0.000 2.057 126 K HA -0.168 4.157 4.320 0.009 0.000 0.207 126 K C 1.920 178.504 176.600 -0.027 0.000 1.049 126 K CA 1.746 58.015 56.287 -0.030 0.000 0.931 126 K CB -0.633 31.840 32.500 -0.045 0.000 0.714 126 K HN 0.573 nan 8.250 nan 0.000 0.440 127 E N -0.801 119.380 120.200 -0.032 0.000 2.086 127 E HA -0.269 4.086 4.350 0.009 0.000 0.200 127 E C 1.535 178.124 176.600 -0.018 0.000 1.012 127 E CA 1.673 58.059 56.400 -0.023 0.000 0.812 127 E CB -0.205 29.481 29.700 -0.022 0.000 0.743 127 E HN 0.443 nan 8.360 nan 0.000 0.453 128 A N -0.411 122.397 122.820 -0.019 0.000 1.924 128 A HA -0.011 4.314 4.320 0.009 0.000 0.211 128 A C 2.382 179.956 177.584 -0.017 0.000 1.198 128 A CA 0.589 52.615 52.037 -0.019 0.000 0.657 128 A CB -0.512 18.476 19.000 -0.020 0.000 0.852 128 A HN 0.467 nan 8.150 nan 0.000 0.454 129 C N -0.621 118.669 119.300 -0.016 0.000 2.432 129 C HA 0.063 4.528 4.460 0.009 0.000 0.277 129 C C 3.296 178.277 174.990 -0.015 0.000 1.249 129 C CA 0.978 59.987 59.018 -0.014 0.000 1.725 129 C CB -1.136 26.597 27.740 -0.011 0.000 2.028 129 C HN 0.678 nan 8.230 nan 0.000 0.477 130 A N 0.477 123.289 122.820 -0.014 0.000 1.908 130 A HA 0.012 4.337 4.320 0.009 0.000 0.218 130 A C 2.336 179.913 177.584 -0.011 0.000 1.181 130 A CA 2.087 54.117 52.037 -0.012 0.000 0.627 130 A CB -0.875 18.119 19.000 -0.010 0.000 0.818 130 A HN 0.602 nan 8.150 nan 0.000 0.445 131 A N -0.700 122.113 122.820 -0.012 0.000 2.019 131 A HA 0.249 4.574 4.320 0.009 0.000 0.219 131 A C 2.070 179.646 177.584 -0.013 0.000 1.164 131 A CA 1.765 53.795 52.037 -0.012 0.000 0.644 131 A CB -0.545 18.448 19.000 -0.013 0.000 0.805 131 A HN 1.140 nan 8.150 nan 0.000 0.449 132 A N -0.928 121.883 122.820 -0.015 0.000 2.423 132 A HA 0.306 4.632 4.320 0.009 0.000 0.246 132 A C 0.530 178.104 177.584 -0.017 0.000 1.278 132 A CA 0.197 52.224 52.037 -0.017 0.000 0.903 132 A CB -0.286 18.702 19.000 -0.020 0.000 0.997 132 A HN 0.474 nan 8.150 nan 0.000 0.510 133 N N -0.614 118.077 118.700 -0.015 0.000 2.740 133 N HA -0.130 4.615 4.740 0.009 0.000 0.248 133 N C -0.516 174.982 175.510 -0.020 0.000 1.062 133 N CA 1.070 54.110 53.050 -0.016 0.000 0.704 133 N CB -1.559 36.919 38.487 -0.015 0.000 0.968 133 N HN 0.275 nan 8.380 nan 0.000 0.547 134 V N 1.083 120.985 119.914 -0.020 0.000 2.555 134 V HA 0.411 4.537 4.120 0.009 0.000 0.302 134 V C 0.886 176.967 176.094 -0.021 0.000 1.038 134 V CA -0.792 61.494 62.300 -0.022 0.000 0.887 134 V CB 2.327 34.138 31.823 -0.019 0.000 0.991 134 V HN 0.123 nan 8.190 nan 0.000 0.434 135 L N 4.474 125.682 121.223 -0.025 0.000 2.397 135 L HA 0.364 4.709 4.340 0.009 0.000 0.271 135 L C -0.340 176.525 176.870 -0.009 0.000 1.148 135 L CA -0.285 54.542 54.840 -0.022 0.000 0.825 135 L CB 0.979 43.019 42.059 -0.032 0.000 1.117 135 L HN 0.474 nan 8.230 nan 0.000 0.456 136 L N 3.665 124.887 121.223 -0.002 0.000 2.276 136 L HA 0.596 4.941 4.340 0.009 0.000 0.286 136 L C 0.041 176.926 176.870 0.025 0.000 1.024 136 L CA 0.076 54.924 54.840 0.013 0.000 0.826 136 L CB 1.101 43.166 42.059 0.010 0.000 1.211 136 L HN 0.646 nan 8.230 nan 0.000 0.422 137 A N 4.658 127.502 122.820 0.039 0.000 2.295 137 A HA 0.787 5.112 4.320 0.009 0.000 0.318 137 A C -0.970 176.662 177.584 0.080 0.000 1.134 137 A CA -0.549 51.517 52.037 0.049 0.000 0.827 137 A CB 1.288 20.315 19.000 0.046 0.000 1.136 137 A HN 0.497 nan 8.150 nan 0.000 0.493 138 V N 3.047 123.014 119.914 0.090 0.000 2.407 138 V HA 0.284 4.410 4.120 0.009 0.000 0.291 138 V C -0.360 175.811 176.094 0.128 0.000 1.018 138 V CA -0.114 62.269 62.300 0.138 0.000 0.842 138 V CB 1.219 33.145 31.823 0.171 0.000 0.996 138 V HN 0.723 nan 8.190 nan 0.000 0.426 139 I N 6.149 126.819 120.570 0.166 0.000 2.337 139 I HA 0.251 4.427 4.170 0.009 0.000 0.291 139 I C 1.315 177.539 176.117 0.179 0.000 1.046 139 I CA -0.023 61.364 61.300 0.145 0.000 1.324 139 I CB 1.183 39.293 38.000 0.183 0.000 1.409 139 I HN 0.736 nan 8.210 nan 0.000 0.494 140 I N 1.931 122.549 120.570 0.081 0.000 3.427 140 I HA 0.239 4.414 4.170 0.009 0.000 0.288 140 I C 0.453 176.559 176.117 -0.018 0.000 1.249 140 I CA 0.120 61.437 61.300 0.029 0.000 1.421 140 I CB 0.006 37.921 38.000 -0.141 0.000 1.086 140 I HN 0.597 nan 8.210 nan 0.000 0.448 141 E N 2.204 122.359 120.200 -0.075 0.000 2.266 141 E HA -0.177 4.178 4.350 0.009 0.000 0.209 141 E C 1.021 177.479 176.600 -0.237 0.000 1.286 141 E CA 0.735 56.989 56.400 -0.245 0.000 0.677 141 E CB -1.520 27.786 29.700 -0.656 0.000 1.173 141 E HN 0.767 nan 8.360 nan 0.000 0.384 142 T N -2.758 111.733 114.554 -0.105 0.000 2.803 142 T HA -0.145 4.211 4.350 0.009 0.000 0.269 142 T C 1.860 176.520 174.700 -0.066 0.000 1.052 142 T CA 1.237 63.301 62.100 -0.060 0.000 1.136 142 T CB -0.192 68.678 68.868 0.003 0.000 0.864 142 T HN 0.447 nan 8.240 nan 0.000 0.467 143 G N 0.570 109.322 108.800 -0.080 0.000 2.534 143 G HA2 -0.023 3.942 3.960 0.009 0.000 0.217 143 G HA3 -0.023 3.942 3.960 0.009 0.000 0.217 143 G C 1.635 176.486 174.900 -0.081 0.000 1.128 143 G CA 0.185 45.248 45.100 -0.060 0.000 0.784 143 G HN 0.453 nan 8.290 nan 0.000 0.542 144 E N 0.077 120.178 120.200 -0.166 0.000 2.162 144 E HA 0.140 4.496 4.350 0.009 0.000 0.193 144 E C 2.680 179.244 176.600 -0.060 0.000 0.953 144 E CA -0.094 56.218 56.400 -0.147 0.000 0.849 144 E CB -0.155 29.330 29.700 -0.358 0.000 0.810 144 E HN 0.373 nan 8.360 nan 0.000 0.470 145 L N 0.829 122.001 121.223 -0.085 0.000 2.012 145 L HA -0.227 4.118 4.340 0.009 0.000 0.210 145 L C 1.593 178.467 176.870 0.007 0.000 1.073 145 L CA 1.551 56.392 54.840 0.001 0.000 0.748 145 L CB -0.387 41.666 42.059 -0.010 0.000 0.891 145 L HN 0.130 nan 8.230 nan 0.000 0.431 146 K N -1.336 119.057 120.400 -0.011 0.000 7.382 146 K HA -0.305 4.021 4.320 0.009 0.000 0.476 146 K C 0.691 177.293 176.600 0.003 0.000 0.371 146 K CA 1.812 58.098 56.287 -0.001 0.000 1.942 146 K CB -1.953 30.551 32.500 0.007 0.000 0.717 146 K HN 0.573 nan 8.250 nan 0.000 0.835 147 D N 1.254 121.659 120.400 0.008 0.000 2.350 147 D HA 0.180 4.825 4.640 0.009 0.000 0.249 147 D C 0.826 177.126 176.300 0.001 0.000 1.119 147 D CA 0.462 54.467 54.000 0.007 0.000 0.886 147 D CB 0.852 41.660 40.800 0.014 0.000 1.195 147 D HN 0.443 nan 8.370 nan 0.000 0.437 148 E N 0.746 120.943 120.200 -0.004 0.000 2.097 148 E HA -0.173 4.182 4.350 0.009 0.000 0.196 148 E C 2.282 178.876 176.600 -0.010 0.000 1.000 148 E CA 1.663 58.057 56.400 -0.011 0.000 0.804 148 E CB -0.079 29.612 29.700 -0.015 0.000 0.740 148 E HN 0.585 nan 8.360 nan 0.000 0.454 149 A N 0.794 123.612 122.820 -0.003 0.000 1.930 149 A HA -0.106 4.220 4.320 0.009 0.000 0.217 149 A C 2.203 179.789 177.584 0.003 0.000 1.175 149 A CA 1.034 53.071 52.037 -0.000 0.000 0.627 149 A CB -0.503 18.500 19.000 0.005 0.000 0.815 149 A HN 0.345 nan 8.150 nan 0.000 0.443 150 L N -0.711 120.517 121.223 0.008 0.000 2.109 150 L HA -0.090 4.256 4.340 0.009 0.000 0.207 150 L C 2.405 179.268 176.870 -0.013 0.000 1.086 150 L CA 0.842 55.691 54.840 0.015 0.000 0.760 150 L CB -0.328 41.752 42.059 0.034 0.000 0.910 150 L HN 0.379 nan 8.230 nan 0.000 0.437 151 I N -0.593 119.966 120.570 -0.019 0.000 2.202 151 I HA -0.282 3.893 4.170 0.009 0.000 0.242 151 I C 2.703 178.793 176.117 -0.046 0.000 1.091 151 I CA 1.184 62.462 61.300 -0.037 0.000 1.368 151 I CB -0.261 37.725 38.000 -0.022 0.000 1.058 151 I HN 0.204 nan 8.210 nan 0.000 0.410 152 R N 0.636 121.117 120.500 -0.031 0.000 2.091 152 R HA -0.224 4.121 4.340 0.009 0.000 0.238 152 R C 2.318 178.602 176.300 -0.027 0.000 1.136 152 R CA 1.453 57.537 56.100 -0.027 0.000 0.959 152 R CB -0.322 29.966 30.300 -0.019 0.000 0.856 152 R HN 0.124 nan 8.270 nan 0.000 0.437 153 K N 1.008 121.396 120.400 -0.021 0.000 2.031 153 K HA -0.016 4.309 4.320 0.009 0.000 0.205 153 K C 1.882 178.453 176.600 -0.048 0.000 1.049 153 K CA 1.621 57.906 56.287 -0.005 0.000 0.939 153 K CB -0.369 32.146 32.500 0.024 0.000 0.717 153 K HN 0.118 nan 8.250 nan 0.000 0.438 154 A N 0.058 122.790 122.820 -0.146 0.000 1.940 154 A HA -0.139 4.186 4.320 0.009 0.000 0.219 154 A C 2.252 179.620 177.584 -0.361 0.000 1.176 154 A CA 2.207 53.972 52.037 -0.454 0.000 0.631 154 A CB -0.813 17.834 19.000 -0.588 0.000 0.814 154 A HN 0.387 nan 8.150 nan 0.000 0.446 155 S N -0.443 115.157 115.700 -0.166 0.000 2.368 155 S HA -0.133 4.342 4.470 0.009 0.000 0.224 155 S C 1.842 176.433 174.600 -0.014 0.000 1.029 155 S CA 1.407 59.562 58.200 -0.075 0.000 0.988 155 S CB -0.250 62.936 63.200 -0.023 0.000 0.838 155 S HN 0.719 nan 8.310 nan 0.000 0.462 156 E N 0.921 121.123 120.200 0.002 0.000 2.051 156 E HA -0.082 4.274 4.350 0.009 0.000 0.192 156 E C 2.008 178.673 176.600 0.108 0.000 0.991 156 E CA 1.061 57.492 56.400 0.052 0.000 0.799 156 E CB -0.279 29.448 29.700 0.046 0.000 0.748 156 E HN 0.441 nan 8.360 nan 0.000 0.449 157 I N 0.988 121.634 120.570 0.127 0.000 2.163 157 I HA -0.305 3.870 4.170 0.009 0.000 0.243 157 I C 2.442 178.729 176.117 0.283 0.000 1.085 157 I CA 0.951 62.415 61.300 0.274 0.000 1.347 157 I CB -0.280 37.937 38.000 0.361 0.000 1.044 157 I HN 0.019 nan 8.210 nan 0.000 0.408 158 S N 0.821 116.626 115.700 0.176 0.000 2.359 158 S HA -0.159 4.316 4.470 0.009 0.000 0.224 158 S C 2.012 176.680 174.600 0.112 0.000 1.035 158 S CA 1.421 59.718 58.200 0.162 0.000 1.018 158 S CB -0.354 62.894 63.200 0.080 0.000 0.876 158 S HN 0.330 nan 8.310 nan 0.000 0.448 159 I N 1.252 121.884 120.570 0.103 0.000 2.252 159 I HA -0.185 3.990 4.170 0.009 0.000 0.245 159 I C 2.310 178.496 176.117 0.115 0.000 1.102 159 I CA 1.174 62.532 61.300 0.097 0.000 1.385 159 I CB -0.232 37.823 38.000 0.091 0.000 1.064 159 I HN 0.208 nan 8.210 nan 0.000 0.414 160 K N 0.770 121.274 120.400 0.172 0.000 2.209 160 K HA -0.089 4.236 4.320 0.009 0.000 0.204 160 K C 1.939 178.697 176.600 0.263 0.000 1.048 160 K CA 1.325 57.764 56.287 0.254 0.000 0.940 160 K CB -0.157 32.545 32.500 0.337 0.000 0.729 160 K HN 0.304 nan 8.250 nan 0.000 0.451 161 A N 0.330 123.179 122.820 0.047 0.000 2.208 161 A HA 0.175 4.500 4.320 0.009 0.000 0.209 161 A C 1.317 178.787 177.584 -0.189 0.000 1.161 161 A CA 0.896 52.678 52.037 -0.424 0.000 0.782 161 A CB -0.078 18.573 19.000 -0.582 0.000 0.816 161 A HN 0.402 nan 8.150 nan 0.000 0.477 162 G N -2.028 106.749 108.800 -0.037 0.000 2.138 162 G HA2 0.182 4.147 3.960 0.009 0.000 0.193 162 G HA3 0.182 4.147 3.960 0.009 0.000 0.193 162 G C 0.354 175.258 174.900 0.006 0.000 0.998 162 G CA 0.026 45.120 45.100 -0.010 0.000 0.668 162 G HN 1.534 nan 8.290 nan 0.000 0.516 163 A N 0.301 123.136 122.820 0.025 0.000 2.567 163 A HA 0.431 4.757 4.320 0.009 0.000 0.240 163 A C 1.295 178.901 177.584 0.037 0.000 1.053 163 A CA 1.106 53.167 52.037 0.040 0.000 0.755 163 A CB 0.267 19.307 19.000 0.066 0.000 0.978 163 A HN 0.270 nan 8.150 nan 0.000 0.507 164 D N 0.918 121.331 120.400 0.021 0.000 2.234 164 D HA 0.005 4.650 4.640 0.009 0.000 0.205 164 D C -0.027 176.274 176.300 0.003 0.000 0.962 164 D CA 1.131 55.133 54.000 0.004 0.000 0.855 164 D CB 0.148 40.937 40.800 -0.020 0.000 0.951 164 D HN 0.557 nan 8.370 nan 0.000 0.500 165 N N -0.054 118.658 118.700 0.020 0.000 2.405 165 N HA 0.324 5.070 4.740 0.009 0.000 0.274 165 N C -0.840 174.701 175.510 0.052 0.000 1.170 165 N CA -0.524 52.539 53.050 0.023 0.000 0.848 165 N CB 2.814 41.286 38.487 -0.025 0.000 1.629 165 N HN -0.064 nan 8.380 nan 0.000 0.481 166 I N -1.457 119.167 120.570 0.089 0.000 2.530 166 I HA 0.778 4.954 4.170 0.009 0.000 0.297 166 I C -0.719 175.438 176.117 0.067 0.000 1.011 166 I CA -0.904 60.459 61.300 0.104 0.000 1.107 166 I CB 1.874 39.961 38.000 0.144 0.000 1.285 166 I HN -0.016 nan 8.210 nan 0.000 0.436 167 V N 3.657 123.584 119.914 0.022 0.000 2.709 167 V HA 0.299 4.424 4.120 0.009 0.000 0.308 167 V C 1.090 177.169 176.094 -0.026 0.000 1.062 167 V CA -0.023 62.220 62.300 -0.095 0.000 0.901 167 V CB 1.943 33.718 31.823 -0.079 0.000 1.003 167 V HN 0.991 nan 8.190 nan 0.000 0.425 168 T N 0.273 114.789 114.554 -0.064 0.000 2.737 168 T HA 0.027 4.382 4.350 0.009 0.000 0.265 168 T C 0.643 175.341 174.700 -0.003 0.000 1.038 168 T CA 1.090 63.210 62.100 0.034 0.000 1.144 168 T CB 0.021 68.934 68.868 0.074 0.000 0.866 168 T HN 0.622 nan 8.240 nan 0.000 0.434 169 S N -0.779 114.905 115.700 -0.027 0.000 2.565 169 S HA 0.500 4.975 4.470 0.009 0.000 0.269 169 S C -0.932 173.669 174.600 0.001 0.000 1.153 169 S CA -0.884 57.303 58.200 -0.022 0.000 0.835 169 S CB 1.921 65.105 63.200 -0.026 0.000 1.122 169 S HN 0.264 nan 8.310 nan 0.000 0.462 170 T N 3.744 118.322 114.554 0.040 0.000 2.794 170 T HA 0.377 4.733 4.350 0.009 0.000 0.296 170 T C -2.542 172.212 174.700 0.090 0.000 0.949 170 T CA -1.071 61.115 62.100 0.143 0.000 1.101 170 T CB 0.174 69.094 68.868 0.087 0.000 0.905 170 T HN 0.164 nan 8.240 nan 0.000 0.516 171 P HA 0.176 nan 4.420 nan 0.000 0.262 171 P C 0.897 178.267 177.300 0.116 0.000 1.182 171 P CA 0.788 63.864 63.100 -0.041 0.000 0.761 171 P CB 0.348 31.846 31.700 -0.337 0.000 0.795 172 G N 1.875 110.708 108.800 0.055 0.000 2.176 172 G HA2 -0.278 3.687 3.960 0.009 0.000 0.253 172 G HA3 -0.278 3.687 3.960 0.009 0.000 0.253 172 G C 0.325 175.257 174.900 0.054 0.000 0.979 172 G CA 0.056 45.199 45.100 0.073 0.000 0.641 172 G HN 0.659 nan 8.290 nan 0.000 0.530 173 K N 1.513 121.934 120.400 0.036 0.000 2.453 173 K HA 0.410 4.736 4.320 0.009 0.000 0.280 173 K C 0.821 177.430 176.600 0.016 0.000 1.045 173 K CA -0.056 56.240 56.287 0.015 0.000 1.059 173 K CB 0.493 32.991 32.500 -0.003 0.000 0.901 173 K HN 0.285 nan 8.250 nan 0.000 0.475 174 V N 4.952 124.878 119.914 0.020 0.000 2.540 174 V HA 0.107 4.233 4.120 0.009 0.000 0.297 174 V C 1.070 177.172 176.094 0.013 0.000 1.024 174 V CA 1.181 63.493 62.300 0.019 0.000 1.105 174 V CB -0.048 31.789 31.823 0.022 0.000 0.938 174 V HN 1.002 nan 8.190 nan 0.000 0.482 175 A N 3.832 126.660 122.820 0.012 0.000 2.899 175 A HA -0.205 4.121 4.320 0.009 0.000 0.257 175 A C 0.322 177.911 177.584 0.009 0.000 1.335 175 A CA 1.459 53.503 52.037 0.011 0.000 0.924 175 A CB -1.884 17.123 19.000 0.012 0.000 1.105 175 A HN 0.848 nan 8.150 nan 0.000 0.765 176 E N -1.314 118.889 120.200 0.005 0.000 2.256 176 E HA 0.607 4.962 4.350 0.009 0.000 0.268 176 E C 0.164 176.766 176.600 0.002 0.000 0.877 176 E CA -0.092 56.308 56.400 -0.000 0.000 0.757 176 E CB 2.108 31.797 29.700 -0.017 0.000 1.183 176 E HN 1.091 nan 8.360 nan 0.000 0.418 177 G N 0.668 109.476 108.800 0.014 0.000 2.550 177 G HA2 0.558 4.523 3.960 0.009 0.000 0.293 177 G HA3 0.558 4.523 3.960 0.009 0.000 0.293 177 G C -1.227 173.708 174.900 0.060 0.000 1.402 177 G CA -0.384 44.729 45.100 0.022 0.000 0.784 177 G HN 0.569 nan 8.290 nan 0.000 0.482 178 A N -0.312 122.561 122.820 0.088 0.000 2.507 178 A HA 0.637 4.962 4.320 0.009 0.000 0.235 178 A C 0.952 178.685 177.584 0.248 0.000 1.070 178 A CA 1.145 53.301 52.037 0.197 0.000 0.768 178 A CB -0.095 19.072 19.000 0.279 0.000 1.011 178 A HN 2.065 nan 8.150 nan 0.000 0.502 179 T N -1.258 113.454 114.554 0.262 0.000 2.901 179 T HA 0.646 5.001 4.350 0.009 0.000 0.293 179 T C -2.491 172.305 174.700 0.160 0.000 1.084 179 T CA -1.597 60.638 62.100 0.225 0.000 1.008 179 T CB 1.735 70.671 68.868 0.113 0.000 1.170 179 T HN 0.209 nan 8.240 nan 0.000 0.509 180 P HA 0.010 nan 4.420 nan 0.000 0.218 180 P C 1.026 178.263 177.300 -0.105 0.000 1.149 180 P CA 0.983 63.969 63.100 -0.190 0.000 0.817 180 P CB 0.113 31.718 31.700 -0.158 0.000 0.785 181 E N -0.232 119.945 120.200 -0.038 0.000 2.047 181 E HA -0.149 4.206 4.350 0.009 0.000 0.191 181 E C 2.205 178.788 176.600 -0.030 0.000 0.987 181 E CA 1.892 58.270 56.400 -0.037 0.000 0.799 181 E CB -0.894 28.796 29.700 -0.017 0.000 0.752 181 E HN 0.296 nan 8.360 nan 0.000 0.449 182 S N 0.839 116.550 115.700 0.017 0.000 2.383 182 S HA -0.076 4.400 4.470 0.009 0.000 0.227 182 S C 2.251 176.862 174.600 0.018 0.000 1.026 182 S CA 0.833 59.053 58.200 0.033 0.000 0.981 182 S CB -0.407 62.840 63.200 0.078 0.000 0.818 182 S HN 0.285 nan 8.310 nan 0.000 0.472 183 A N 2.549 125.403 122.820 0.057 0.000 1.877 183 A HA -0.061 4.264 4.320 0.009 0.000 0.216 183 A C 2.335 179.709 177.584 -0.350 0.000 1.186 183 A CA 1.593 53.576 52.037 -0.090 0.000 0.620 183 A CB -0.825 18.288 19.000 0.189 0.000 0.822 183 A HN 0.576 nan 8.150 nan 0.000 0.443 184 R N -0.325 120.050 120.500 -0.208 0.000 2.083 184 R HA -0.126 4.219 4.340 0.009 0.000 0.237 184 R C 1.965 178.147 176.300 -0.196 0.000 1.137 184 R CA 1.928 57.905 56.100 -0.206 0.000 0.951 184 R CB -0.444 29.764 30.300 -0.154 0.000 0.851 184 R HN 0.546 nan 8.270 nan 0.000 0.434 185 I N 0.378 120.862 120.570 -0.144 0.000 2.179 185 I HA -0.335 3.840 4.170 0.009 0.000 0.242 185 I C 2.472 178.514 176.117 -0.126 0.000 1.088 185 I CA 1.547 62.781 61.300 -0.111 0.000 1.357 185 I CB -0.140 37.820 38.000 -0.067 0.000 1.051 185 I HN 0.297 nan 8.210 nan 0.000 0.409 186 M N -0.728 118.773 119.600 -0.166 0.000 2.132 186 M HA -0.215 4.270 4.480 0.009 0.000 0.263 186 M C 2.429 178.621 176.300 -0.180 0.000 1.065 186 M CA 1.816 57.029 55.300 -0.145 0.000 1.122 186 M CB -0.286 32.262 32.600 -0.086 0.000 1.365 186 M HN 0.227 nan 8.290 nan 0.000 0.411 187 M N -0.343 119.053 119.600 -0.340 0.000 2.229 187 M HA -0.186 4.299 4.480 0.009 0.000 0.264 187 M C 1.776 178.026 176.300 -0.083 0.000 1.063 187 M CA 1.573 56.771 55.300 -0.170 0.000 1.114 187 M CB -0.398 32.066 32.600 -0.227 0.000 1.387 187 M HN 0.263 nan 8.290 nan 0.000 0.420 188 E N -0.366 119.740 120.200 -0.157 0.000 2.153 188 E HA -0.154 4.202 4.350 0.009 0.000 0.194 188 E C 1.977 178.536 176.600 -0.067 0.000 0.988 188 E CA 1.163 57.478 56.400 -0.142 0.000 0.811 188 E CB -0.057 29.559 29.700 -0.141 0.000 0.746 188 E HN 0.317 nan 8.360 nan 0.000 0.466 189 V N 1.527 121.416 119.914 -0.041 0.000 2.295 189 V HA -0.272 3.853 4.120 0.009 0.000 0.246 189 V C 2.250 178.365 176.094 0.036 0.000 1.049 189 V CA 1.549 63.846 62.300 -0.004 0.000 1.024 189 V CB -0.425 31.399 31.823 0.001 0.000 0.648 189 V HN 0.270 nan 8.190 nan 0.000 0.447 190 I N -0.277 120.338 120.570 0.074 0.000 2.163 190 I HA -0.296 3.880 4.170 0.009 0.000 0.243 190 I C 2.788 178.991 176.117 0.143 0.000 1.085 190 I CA 2.015 63.389 61.300 0.123 0.000 1.347 190 I CB -0.486 37.609 38.000 0.159 0.000 1.044 190 I HN 0.243 nan 8.210 nan 0.000 0.408 191 R N 0.958 121.560 120.500 0.171 0.000 2.073 191 R HA -0.196 4.149 4.340 0.009 0.000 0.234 191 R C 1.832 178.148 176.300 0.027 0.000 1.134 191 R CA 2.141 58.307 56.100 0.111 0.000 0.952 191 R CB -0.205 30.000 30.300 -0.158 0.000 0.850 191 R HN 0.298 nan 8.270 nan 0.000 0.433 192 D N 0.270 120.668 120.400 -0.004 0.000 2.178 192 D HA -0.136 4.509 4.640 0.009 0.000 0.202 192 D C 1.786 178.094 176.300 0.013 0.000 0.974 192 D CA 1.267 55.260 54.000 -0.011 0.000 0.841 192 D CB -0.078 40.708 40.800 -0.023 0.000 0.953 192 D HN 0.335 nan 8.370 nan 0.000 0.478 193 M N -0.675 118.944 119.600 0.031 0.000 2.619 193 M HA 0.106 4.591 4.480 0.009 0.000 0.251 193 M C 1.014 177.343 176.300 0.049 0.000 1.106 193 M CA 0.630 55.955 55.300 0.042 0.000 1.086 193 M CB 0.320 32.952 32.600 0.053 0.000 1.465 193 M HN 0.076 nan 8.290 nan 0.000 0.506 194 G N 1.334 110.166 108.800 0.052 0.000 2.176 194 G HA2 -0.204 3.761 3.960 0.009 0.000 0.252 194 G HA3 -0.204 3.761 3.960 0.009 0.000 0.252 194 G C 0.375 175.317 174.900 0.070 0.000 1.024 194 G CA 0.336 45.470 45.100 0.056 0.000 0.755 194 G HN 0.580 nan 8.290 nan 0.000 0.507 195 V N -1.831 118.133 119.914 0.083 0.000 3.121 195 V HA 0.412 4.537 4.120 0.009 0.000 0.344 195 V C 1.911 178.079 176.094 0.124 0.000 1.390 195 V CA 0.937 63.296 62.300 0.098 0.000 1.177 195 V CB 0.586 32.468 31.823 0.098 0.000 1.163 195 V HN 0.491 nan 8.190 nan 0.000 0.484 196 E N 1.977 122.228 120.200 0.086 0.000 2.171 196 E HA -0.309 4.046 4.350 0.009 0.000 0.197 196 E C 1.557 178.326 176.600 0.282 0.000 0.997 196 E CA 1.872 58.304 56.400 0.052 0.000 0.810 196 E CB -0.313 29.230 29.700 -0.261 0.000 0.738 196 E HN 0.710 nan 8.360 nan 0.000 0.467 197 K N 0.312 120.828 120.400 0.193 0.000 2.155 197 K HA -0.038 4.288 4.320 0.009 0.000 0.203 197 K C 2.067 178.872 176.600 0.342 0.000 1.052 197 K CA 1.760 58.179 56.287 0.220 0.000 0.948 197 K CB 0.015 32.596 32.500 0.136 0.000 0.728 197 K HN 0.386 nan 8.250 nan 0.000 0.448 198 T N -2.752 111.941 114.554 0.231 0.000 3.023 198 T HA 0.209 4.564 4.350 0.009 0.000 0.253 198 T C 0.314 175.086 174.700 0.120 0.000 1.038 198 T CA -0.437 61.753 62.100 0.150 0.000 0.962 198 T CB 0.435 69.362 68.868 0.099 0.000 1.018 198 T HN -0.215 nan 8.240 nan 0.000 0.521 199 V N 1.014 121.047 119.914 0.198 0.000 2.638 199 V HA 0.798 4.923 4.120 0.009 0.000 0.306 199 V C 0.493 176.751 176.094 0.274 0.000 1.052 199 V CA -0.810 61.589 62.300 0.164 0.000 0.885 199 V CB 1.606 33.520 31.823 0.152 0.000 0.999 199 V HN 0.510 nan 8.190 nan 0.000 0.424 200 G N 2.099 110.981 108.800 0.137 0.000 2.705 200 G HA2 0.764 4.730 3.960 0.009 0.000 0.299 200 G HA3 0.764 4.730 3.960 0.009 0.000 0.299 200 G C -1.728 173.309 174.900 0.229 0.000 1.315 200 G CA -0.521 44.668 45.100 0.148 0.000 1.045 200 G HN 0.514 nan 8.290 nan 0.000 0.517 201 F N -0.450 119.497 119.950 -0.005 0.000 2.565 201 F HA 0.743 5.276 4.527 0.009 0.000 0.313 201 F C -0.971 174.599 175.800 -0.383 0.000 1.091 201 F CA -1.674 56.273 58.000 -0.088 0.000 0.915 201 F CB 1.851 40.894 39.000 0.072 0.000 1.208 201 F HN 0.248 nan 8.300 nan 0.000 0.453 202 I N 7.338 127.136 120.570 -1.286 0.000 2.476 202 I HA 0.295 4.470 4.170 0.009 0.000 0.281 202 I C -2.604 172.733 176.117 -1.300 0.000 1.040 202 I CA -1.919 58.666 61.300 -1.191 0.000 1.094 202 I CB 2.053 39.691 38.000 -0.603 0.000 1.219 202 I HN 0.335 nan 8.210 nan 0.000 0.450 203 P HA 0.149 nan 4.420 nan 0.000 0.276 203 P C -0.561 176.561 177.300 -0.296 0.000 1.253 203 P CA -0.092 62.706 63.100 -0.504 0.000 0.766 203 P CB 1.576 33.230 31.700 -0.077 0.000 0.845 204 V N 4.040 123.839 119.914 -0.192 0.000 2.417 204 V HA 0.672 4.797 4.120 0.009 0.000 0.291 204 V C 0.837 176.887 176.094 -0.074 0.000 1.024 204 V CA 0.486 62.700 62.300 -0.143 0.000 0.861 204 V CB 0.566 32.292 31.823 -0.160 0.000 0.985 204 V HN 1.067 nan 8.190 nan 0.000 0.436 205 G N 3.714 112.474 108.800 -0.066 0.000 2.829 205 G HA2 0.339 4.304 3.960 0.009 0.000 0.628 205 G HA3 0.339 4.304 3.960 0.009 0.000 0.628 205 G C 0.822 175.700 174.900 -0.037 0.000 1.412 205 G CA -0.120 44.955 45.100 -0.041 0.000 0.864 205 G HN 2.180 nan 8.290 nan 0.000 0.544 206 G N -2.939 105.849 108.800 -0.020 0.000 2.234 206 G HA2 0.050 4.015 3.960 0.009 0.000 0.260 206 G HA3 0.050 4.015 3.960 0.009 0.000 0.260 206 G C 0.468 175.323 174.900 -0.076 0.000 0.987 206 G CA 1.169 46.274 45.100 0.008 0.000 0.625 206 G HN 2.106 nan 8.290 nan 0.000 0.532 207 V N 0.802 120.617 119.914 -0.166 0.000 2.349 207 V HA 0.575 4.700 4.120 0.009 0.000 0.284 207 V C 0.876 176.861 176.094 -0.183 0.000 1.014 207 V CA -0.388 61.760 62.300 -0.254 0.000 0.826 207 V CB 1.211 32.778 31.823 -0.428 0.000 1.009 207 V HN 0.344 nan 8.190 nan 0.000 0.431 208 R N 1.536 121.961 120.500 -0.125 0.000 2.369 208 R HA 0.191 4.536 4.340 0.009 0.000 0.210 208 R C 0.751 176.995 176.300 -0.093 0.000 0.881 208 R CA 0.481 56.525 56.100 -0.094 0.000 1.031 208 R CB 1.103 31.373 30.300 -0.050 0.000 1.184 208 R HN 0.742 nan 8.270 nan 0.000 0.581 209 T N -3.300 111.199 114.554 -0.093 0.000 2.942 209 T HA 0.567 4.922 4.350 0.009 0.000 0.289 209 T C 1.121 175.760 174.700 -0.101 0.000 1.044 209 T CA -0.384 61.671 62.100 -0.074 0.000 1.023 209 T CB 2.225 71.072 68.868 -0.036 0.000 1.123 209 T HN -0.011 nan 8.240 nan 0.000 0.512 210 A N 0.817 123.590 122.820 -0.078 0.000 1.940 210 A HA -0.086 4.239 4.320 0.009 0.000 0.219 210 A C 2.065 179.623 177.584 -0.044 0.000 1.176 210 A CA 1.966 53.959 52.037 -0.074 0.000 0.631 210 A CB -1.128 17.846 19.000 -0.042 0.000 0.814 210 A HN 0.930 nan 8.150 nan 0.000 0.446 211 E N 0.501 120.690 120.200 -0.018 0.000 2.058 211 E HA -0.166 4.189 4.350 0.009 0.000 0.194 211 E C 1.664 178.289 176.600 0.041 0.000 0.997 211 E CA 1.437 57.844 56.400 0.013 0.000 0.801 211 E CB -0.271 29.440 29.700 0.017 0.000 0.746 211 E HN 0.572 nan 8.360 nan 0.000 0.450 212 D N 0.027 120.443 120.400 0.027 0.000 2.104 212 D HA -0.176 4.469 4.640 0.009 0.000 0.194 212 D C 1.868 178.239 176.300 0.119 0.000 0.994 212 D CA 1.665 55.718 54.000 0.089 0.000 0.830 212 D CB -0.419 40.377 40.800 -0.006 0.000 0.959 212 D HN 0.221 nan 8.370 nan 0.000 0.452 213 A N 0.725 123.495 122.820 -0.084 0.000 1.902 213 A HA -0.245 4.080 4.320 0.009 0.000 0.217 213 A C 2.153 179.818 177.584 0.134 0.000 1.181 213 A CA 1.890 53.821 52.037 -0.177 0.000 0.623 213 A CB -0.757 17.935 19.000 -0.513 0.000 0.818 213 A HN 0.263 nan 8.150 nan 0.000 0.443 214 Q N 0.298 120.146 119.800 0.080 0.000 2.096 214 Q HA -0.280 4.065 4.340 0.009 0.000 0.204 214 Q C 2.051 178.138 176.000 0.146 0.000 0.982 214 Q CA 2.343 58.206 55.803 0.101 0.000 0.850 214 Q CB -0.195 28.578 28.738 0.058 0.000 0.901 214 Q HN 0.836 nan 8.270 nan 0.000 0.422 215 K N -1.542 118.963 120.400 0.177 0.000 2.103 215 K HA -0.161 4.164 4.320 0.009 0.000 0.204 215 K C 1.723 178.442 176.600 0.199 0.000 1.052 215 K CA 1.411 57.793 56.287 0.159 0.000 0.945 215 K CB -0.525 32.058 32.500 0.139 0.000 0.722 215 K HN 0.220 nan 8.250 nan 0.000 0.443 216 Y N 1.589 122.006 120.300 0.194 0.000 2.200 216 Y HA -0.081 4.474 4.550 0.009 0.000 0.290 216 Y C 2.188 178.198 175.900 0.183 0.000 1.137 216 Y CA 1.182 59.455 58.100 0.288 0.000 1.163 216 Y CB -0.023 38.763 38.460 0.543 0.000 0.988 216 Y HN -0.070 nan 8.280 nan 0.000 0.518 217 L N -1.088 120.301 121.223 0.277 0.000 2.141 217 L HA -0.228 4.117 4.340 0.009 0.000 0.209 217 L C 2.629 179.523 176.870 0.039 0.000 1.094 217 L CA 0.896 55.743 54.840 0.010 0.000 0.763 217 L CB -0.697 41.385 42.059 0.038 0.000 0.908 217 L HN 0.223 nan 8.230 nan 0.000 0.437 218 A N 0.309 123.173 122.820 0.074 0.000 1.972 218 A HA -0.171 4.154 4.320 0.009 0.000 0.219 218 A C 2.191 179.787 177.584 0.020 0.000 1.169 218 A CA 1.392 53.454 52.037 0.042 0.000 0.635 218 A CB -0.565 18.457 19.000 0.038 0.000 0.810 218 A HN 0.369 nan 8.150 nan 0.000 0.446 219 I N -0.361 120.221 120.570 0.020 0.000 2.202 219 I HA -0.261 3.914 4.170 0.009 0.000 0.242 219 I C 3.007 179.125 176.117 0.002 0.000 1.091 219 I CA 0.983 62.270 61.300 -0.022 0.000 1.368 219 I CB -0.471 37.496 38.000 -0.055 0.000 1.058 219 I HN 0.352 nan 8.210 nan 0.000 0.410 220 A N 0.857 123.744 122.820 0.113 0.000 1.892 220 A HA -0.277 4.048 4.320 0.009 0.000 0.218 220 A C 1.952 179.656 177.584 0.201 0.000 1.188 220 A CA 2.383 54.576 52.037 0.261 0.000 0.631 220 A CB -0.717 18.485 19.000 0.337 0.000 0.822 220 A HN 0.363 nan 8.150 nan 0.000 0.447 221 D N -0.855 119.617 120.400 0.121 0.000 2.144 221 D HA -0.148 4.498 4.640 0.009 0.000 0.199 221 D C 1.930 178.247 176.300 0.027 0.000 0.984 221 D CA 1.400 55.461 54.000 0.101 0.000 0.834 221 D CB -0.390 40.448 40.800 0.064 0.000 0.955 221 D HN 0.781 nan 8.370 nan 0.000 0.465 222 E N 0.419 120.604 120.200 -0.025 0.000 2.051 222 E HA -0.161 4.195 4.350 0.009 0.000 0.192 222 E C 2.153 178.651 176.600 -0.170 0.000 0.991 222 E CA 0.710 57.061 56.400 -0.082 0.000 0.799 222 E CB -0.142 29.505 29.700 -0.089 0.000 0.748 222 E HN 0.236 nan 8.360 nan 0.000 0.449 223 L N -0.853 120.200 121.223 -0.284 0.000 2.131 223 L HA -0.041 4.304 4.340 0.009 0.000 0.206 223 L C 1.432 177.849 176.870 -0.755 0.000 1.087 223 L CA 0.780 55.248 54.840 -0.620 0.000 0.767 223 L CB 0.077 41.566 42.059 -0.949 0.000 0.917 223 L HN 0.177 nan 8.230 nan 0.000 0.441 224 F N -0.903 118.906 119.950 -0.235 0.000 2.746 224 F HA 0.438 4.965 4.527 0.001 0.000 0.320 224 F C 1.025 176.772 175.800 -0.088 0.000 1.097 224 F CA 0.061 57.886 58.000 -0.292 0.000 1.195 224 F CB 0.314 38.889 39.000 -0.707 0.000 1.056 224 F HN -0.002 nan 8.300 nan 0.000 0.562 225 G N 0.744 109.603 108.800 0.097 0.000 2.712 225 G HA2 0.081 4.047 3.960 0.009 0.000 0.686 225 G HA3 0.081 4.047 3.960 0.009 0.000 0.686 225 G C 0.701 175.698 174.900 0.161 0.000 1.321 225 G CA -0.507 44.655 45.100 0.103 0.000 0.813 225 G HN 0.460 nan 8.290 nan 0.000 0.599 226 A N -0.238 122.648 122.820 0.110 0.000 2.067 226 A HA 0.101 4.426 4.320 0.009 0.000 0.219 226 A C 1.884 179.540 177.584 0.119 0.000 1.158 226 A CA 2.293 54.394 52.037 0.106 0.000 0.661 226 A CB -0.189 18.850 19.000 0.065 0.000 0.801 226 A HN 0.698 nan 8.150 nan 0.000 0.452 227 D N -1.947 118.528 120.400 0.124 0.000 2.323 227 D HA -0.086 4.559 4.640 0.009 0.000 0.209 227 D C 1.391 177.756 176.300 0.109 0.000 0.973 227 D CA 0.400 54.458 54.000 0.096 0.000 0.874 227 D CB -0.258 40.585 40.800 0.072 0.000 0.930 227 D HN 0.764 nan 8.370 nan 0.000 0.521 228 W N 2.318 123.607 121.300 -0.019 0.000 2.355 228 W HA -0.023 4.638 4.660 0.001 0.000 0.309 228 W C 1.231 177.710 176.519 -0.065 0.000 1.206 228 W CA 1.381 58.665 57.345 -0.101 0.000 1.284 228 W CB -0.094 29.325 29.460 -0.068 0.000 1.145 228 W HN -0.129 nan 8.180 nan 0.000 0.502 229 A N 2.058 124.900 122.820 0.037 0.000 3.051 229 A HA 0.171 4.497 4.320 0.009 0.000 0.257 229 A C -0.314 177.198 177.584 -0.120 0.000 1.785 229 A CA 0.322 52.274 52.037 -0.141 0.000 1.420 229 A CB -1.834 17.187 19.000 0.034 0.000 1.063 229 A HN 0.382 nan 8.150 nan 0.000 0.630 230 D N -0.390 119.910 120.400 -0.166 0.000 2.478 230 D HA 0.193 4.838 4.640 0.009 0.000 0.269 230 D C 1.400 177.663 176.300 -0.061 0.000 1.232 230 D CA 0.067 54.027 54.000 -0.067 0.000 1.059 230 D CB 0.052 40.830 40.800 -0.036 0.000 1.104 230 D HN 0.194 nan 8.370 nan 0.000 0.566 231 S N -0.899 114.785 115.700 -0.028 0.000 2.419 231 S HA -0.282 4.193 4.470 0.009 0.000 0.235 231 S C 1.803 176.361 174.600 -0.071 0.000 1.019 231 S CA 1.125 59.312 58.200 -0.021 0.000 0.982 231 S CB -0.408 62.803 63.200 0.018 0.000 0.789 231 S HN 0.502 nan 8.310 nan 0.000 0.490 232 R N 1.106 121.530 120.500 -0.127 0.000 2.115 232 R HA 0.036 4.381 4.340 0.009 0.000 0.226 232 R C 1.289 177.283 176.300 -0.511 0.000 1.100 232 R CA 1.656 57.581 56.100 -0.292 0.000 0.980 232 R CB -0.695 29.398 30.300 -0.346 0.000 0.875 232 R HN 0.663 nan 8.270 nan 0.000 0.445 233 H N -2.992 115.848 119.070 -0.383 0.000 2.740 233 H HA 0.282 4.847 4.556 0.016 0.000 0.265 233 H C -0.935 174.077 175.328 -0.526 0.000 0.978 233 H CA 0.235 55.904 56.048 -0.631 0.000 1.198 233 H CB 0.494 29.417 29.762 -1.397 0.000 1.467 233 H HN 0.074 nan 8.280 nan 0.000 0.511 234 Y N 0.479 120.556 120.300 -0.371 0.000 2.504 234 Y HA 0.643 5.200 4.550 0.012 0.000 0.344 234 Y C -1.458 174.222 175.900 -0.367 0.000 1.023 234 Y CA -1.139 56.783 58.100 -0.297 0.000 1.020 234 Y CB 1.578 39.905 38.460 -0.222 0.000 1.282 234 Y HN 0.023 nan 8.280 nan 0.000 0.454 235 A N 4.446 126.894 122.820 -0.621 0.000 2.547 235 A HA 0.658 4.983 4.320 0.009 0.000 0.297 235 A C -2.217 174.949 177.584 -0.697 0.000 1.056 235 A CA -0.592 51.071 52.037 -0.624 0.000 0.688 235 A CB 0.686 18.979 19.000 -1.178 0.000 1.282 235 A HN 0.618 nan 8.150 nan 0.000 0.400 236 F N 1.577 121.387 119.950 -0.233 0.000 2.390 236 F HA 0.474 5.006 4.527 0.008 0.000 0.361 236 F C 1.316 176.983 175.800 -0.222 0.000 1.124 236 F CA 0.132 58.019 58.000 -0.189 0.000 1.149 236 F CB 1.808 40.768 39.000 -0.068 0.000 1.160 236 F HN 0.689 nan 8.300 nan 0.000 0.501 237 G N 2.857 111.596 108.800 -0.102 0.000 2.448 237 G HA2 0.586 4.551 3.960 0.009 0.000 0.309 237 G HA3 0.586 4.551 3.960 0.009 0.000 0.309 237 G C -0.556 174.306 174.900 -0.063 0.000 1.027 237 G CA -0.027 45.010 45.100 -0.105 0.000 1.104 237 G HN 0.875 nan 8.290 nan 0.000 0.428 238 A N 2.003 124.810 122.820 -0.022 0.000 2.529 238 A HA 0.920 5.246 4.320 0.009 0.000 0.296 238 A C -0.257 177.315 177.584 -0.020 0.000 1.205 238 A CA -0.186 51.832 52.037 -0.031 0.000 0.671 238 A CB 1.322 20.299 19.000 -0.038 0.000 1.301 238 A HN 1.007 nan 8.150 nan 0.000 0.450 239 S N -1.716 113.967 115.700 -0.029 0.000 3.081 239 S HA 0.536 5.011 4.470 0.009 0.000 0.316 239 S C 1.287 175.872 174.600 -0.025 0.000 1.089 239 S CA 0.530 58.718 58.200 -0.021 0.000 0.897 239 S CB 0.858 64.046 63.200 -0.020 0.000 1.358 239 S HN 0.876 nan 8.310 nan 0.000 0.678 240 S N 1.001 116.687 115.700 -0.022 0.000 2.400 240 S HA -0.100 4.375 4.470 0.009 0.000 0.232 240 S C 2.024 176.608 174.600 -0.026 0.000 1.025 240 S CA 1.663 59.850 58.200 -0.021 0.000 0.993 240 S CB -0.524 62.665 63.200 -0.018 0.000 0.808 240 S HN 0.586 nan 8.310 nan 0.000 0.478 241 S N 1.163 116.845 115.700 -0.031 0.000 2.345 241 S HA -0.046 4.429 4.470 0.009 0.000 0.220 241 S C 1.839 176.409 174.600 -0.049 0.000 1.031 241 S CA 1.021 59.200 58.200 -0.035 0.000 0.996 241 S CB -0.413 62.766 63.200 -0.034 0.000 0.882 241 S HN 0.369 nan 8.310 nan 0.000 0.445 242 L N 1.383 122.565 121.223 -0.068 0.000 2.056 242 L HA 0.116 4.461 4.340 0.009 0.000 0.207 242 L C 2.174 178.993 176.870 -0.085 0.000 1.078 242 L CA 1.608 56.386 54.840 -0.103 0.000 0.749 242 L CB -0.889 41.079 42.059 -0.151 0.000 0.901 242 L HN 0.455 nan 8.230 nan 0.000 0.433 243 L N -0.031 121.157 121.223 -0.058 0.000 2.046 243 L HA -0.104 4.242 4.340 0.009 0.000 0.208 243 L C 2.509 179.360 176.870 -0.031 0.000 1.077 243 L CA 2.110 56.925 54.840 -0.041 0.000 0.747 243 L CB -1.130 40.914 42.059 -0.025 0.000 0.896 243 L HN 0.281 nan 8.230 nan 0.000 0.432 244 A N -1.549 121.256 122.820 -0.026 0.000 1.908 244 A HA -0.250 4.075 4.320 0.009 0.000 0.218 244 A C 2.541 180.117 177.584 -0.014 0.000 1.181 244 A CA 2.078 54.107 52.037 -0.013 0.000 0.627 244 A CB -1.201 17.792 19.000 -0.012 0.000 0.818 244 A HN 0.551 nan 8.150 nan 0.000 0.445 245 S N -0.586 115.096 115.700 -0.030 0.000 2.368 245 S HA -0.081 4.395 4.470 0.009 0.000 0.224 245 S C 1.946 176.529 174.600 -0.029 0.000 1.029 245 S CA 1.379 59.559 58.200 -0.032 0.000 0.988 245 S CB -0.497 62.672 63.200 -0.051 0.000 0.838 245 S HN 0.482 nan 8.310 nan 0.000 0.462 246 L N 0.903 122.100 121.223 -0.043 0.000 2.046 246 L HA -0.069 4.276 4.340 0.009 0.000 0.208 246 L C 2.461 179.334 176.870 0.004 0.000 1.077 246 L CA 1.114 55.933 54.840 -0.034 0.000 0.747 246 L CB -0.540 41.486 42.059 -0.055 0.000 0.896 246 L HN 0.330 nan 8.230 nan 0.000 0.432 247 L N -0.324 120.907 121.223 0.013 0.000 2.141 247 L HA -0.216 4.130 4.340 0.009 0.000 0.209 247 L C 2.706 179.635 176.870 0.098 0.000 1.094 247 L CA 1.206 56.082 54.840 0.060 0.000 0.763 247 L CB -0.398 41.688 42.059 0.045 0.000 0.908 247 L HN 0.256 nan 8.230 nan 0.000 0.437 248 K N 0.233 120.661 120.400 0.048 0.000 2.057 248 K HA -0.149 4.177 4.320 0.009 0.000 0.206 248 K C 2.140 178.753 176.600 0.020 0.000 1.050 248 K CA 1.185 57.490 56.287 0.031 0.000 0.935 248 K CB -0.070 32.435 32.500 0.010 0.000 0.715 248 K HN 0.261 nan 8.250 nan 0.000 0.439 249 A N 0.837 123.667 122.820 0.016 0.000 2.024 249 A HA -0.123 4.203 4.320 0.009 0.000 0.220 249 A C 1.820 179.419 177.584 0.025 0.000 1.164 249 A CA 1.258 53.301 52.037 0.011 0.000 0.643 249 A CB -0.348 18.654 19.000 0.003 0.000 0.806 249 A HN 0.311 nan 8.150 nan 0.000 0.451 250 L N -1.930 119.327 121.223 0.058 0.000 2.607 250 L HA 0.291 4.636 4.340 0.009 0.000 0.228 250 L C 1.432 178.351 176.870 0.081 0.000 1.123 250 L CA 0.533 55.431 54.840 0.096 0.000 0.890 250 L CB 0.214 42.360 42.059 0.144 0.000 1.103 250 L HN 0.541 nan 8.230 nan 0.000 0.468 251 G N -0.577 108.224 108.800 0.002 0.000 2.135 251 G HA2 -0.194 3.771 3.960 0.009 0.000 0.183 251 G HA3 -0.194 3.771 3.960 0.009 0.000 0.183 251 G C -0.184 174.469 174.900 -0.411 0.000 1.004 251 G CA -0.384 44.609 45.100 -0.178 0.000 0.677 251 G HN 0.459 nan 8.290 nan 0.000 0.512 252 H N 0.000 119.065 119.070 -0.008 0.000 2.539 252 H HA 0.000 4.561 4.556 0.008 0.000 0.296 252 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 252 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 252 H HN 0.000 nan 8.280 nan 0.000 0.496