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 1yai_1_C DATA FIRST_RESID 2 DATA SEQUENCE DLTVKMTDLQ TGKPVGTIEL SQNKYGVVFT PELADLTPGM HGFHIHQNGS DATA SEQUENCE cASSEKDGKV VLGGAAGGHY DPEHTNKHGF PWTDDNHKGD LPALFVSANG DATA SEQUENCE LATNPVLAPR LTLKELKGHA IMIHAGGDNH SDMPKALGGG GARVAcGVIQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.279 176.300 -0.035 0.000 2.045 2 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 2 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 3 L N 1.366 122.563 121.223 -0.043 0.000 2.493 3 L HA 0.610 4.951 4.340 0.001 0.000 0.265 3 L C -1.400 175.452 176.870 -0.030 0.000 0.954 3 L CA -0.030 54.787 54.840 -0.038 0.000 0.844 3 L CB 2.031 44.059 42.059 -0.052 0.000 1.302 3 L HN -0.077 nan 8.230 nan 0.000 0.405 4 T N 3.757 118.302 114.554 -0.014 0.000 2.797 4 T HA 0.739 5.089 4.350 0.001 0.000 0.279 4 T C -0.821 173.885 174.700 0.008 0.000 0.991 4 T CA -0.444 61.656 62.100 -0.000 0.000 0.979 4 T CB 1.585 70.455 68.868 0.002 0.000 0.943 4 T HN 0.339 nan 8.240 nan 0.000 0.444 5 V N 4.002 123.931 119.914 0.026 0.000 2.487 5 V HA 0.385 4.506 4.120 0.001 0.000 0.298 5 V C -0.021 176.094 176.094 0.036 0.000 1.028 5 V CA -1.088 61.233 62.300 0.034 0.000 0.860 5 V CB 1.744 33.602 31.823 0.059 0.000 0.991 5 V HN 0.750 nan 8.190 nan 0.000 0.427 6 K N 5.134 125.547 120.400 0.022 0.000 2.276 6 K HA 0.541 4.862 4.320 0.001 0.000 0.283 6 K C -0.560 176.050 176.600 0.017 0.000 1.044 6 K CA -0.343 55.953 56.287 0.016 0.000 0.944 6 K CB 0.754 33.257 32.500 0.006 0.000 1.012 6 K HN 0.449 nan 8.250 nan 0.000 0.472 7 M N 1.930 121.537 119.600 0.012 0.000 2.336 7 M HA 0.288 4.769 4.480 0.001 0.000 0.342 7 M C -0.167 176.125 176.300 -0.013 0.000 1.128 7 M CA -0.388 54.915 55.300 0.005 0.000 1.016 7 M CB 1.591 34.195 32.600 0.008 0.000 1.665 7 M HN 0.498 nan 8.290 nan 0.000 0.445 8 T N 0.989 115.530 114.554 -0.021 0.000 2.887 8 T HA 0.266 4.617 4.350 0.001 0.000 0.288 8 T C -0.955 173.722 174.700 -0.039 0.000 1.021 8 T CA -0.582 61.501 62.100 -0.028 0.000 1.000 8 T CB 1.778 70.632 68.868 -0.023 0.000 1.034 8 T HN 0.597 nan 8.240 nan 0.000 0.467 9 D N 1.980 122.356 120.400 -0.040 0.000 2.343 9 D HA 0.170 4.811 4.640 0.001 0.000 0.255 9 D C 0.987 177.263 176.300 -0.040 0.000 1.187 9 D CA -0.490 53.482 54.000 -0.045 0.000 0.875 9 D CB 0.556 41.331 40.800 -0.041 0.000 1.136 9 D HN 0.104 nan 8.370 nan 0.000 0.469 10 L N 3.441 124.637 121.223 -0.046 0.000 2.201 10 L HA -0.093 4.248 4.340 0.001 0.000 0.212 10 L C 2.123 178.975 176.870 -0.030 0.000 1.105 10 L CA 1.485 56.300 54.840 -0.041 0.000 0.775 10 L CB -1.021 41.007 42.059 -0.052 0.000 0.913 10 L HN 0.692 nan 8.230 nan 0.000 0.440 11 Q N -0.900 118.883 119.800 -0.028 0.000 2.020 11 Q HA -0.158 4.182 4.340 0.001 0.000 0.198 11 Q C 1.862 177.851 176.000 -0.018 0.000 0.974 11 Q CA 2.186 57.977 55.803 -0.020 0.000 0.829 11 Q CB 0.170 28.897 28.738 -0.018 0.000 0.894 11 Q HN 0.568 nan 8.270 nan 0.000 0.433 12 T N -4.914 109.628 114.554 -0.020 0.000 3.014 12 T HA 0.299 4.650 4.350 0.001 0.000 0.250 12 T C 1.191 175.881 174.700 -0.017 0.000 1.060 12 T CA 0.646 62.736 62.100 -0.017 0.000 1.040 12 T CB 0.766 69.624 68.868 -0.017 0.000 0.971 12 T HN 0.510 nan 8.240 nan 0.000 0.497 13 G N 1.223 110.011 108.800 -0.020 0.000 2.148 13 G HA2 -0.265 3.696 3.960 0.001 0.000 0.254 13 G HA3 -0.265 3.696 3.960 0.001 0.000 0.254 13 G C -0.038 174.851 174.900 -0.018 0.000 0.981 13 G CA 0.303 45.391 45.100 -0.019 0.000 0.670 13 G HN 0.811 nan 8.290 nan 0.000 0.528 14 K N 1.667 122.055 120.400 -0.020 0.000 2.218 14 K HA 0.532 4.852 4.320 0.001 0.000 0.276 14 K C -1.868 174.718 176.600 -0.022 0.000 1.022 14 K CA -1.961 54.314 56.287 -0.020 0.000 0.946 14 K CB 0.885 33.373 32.500 -0.020 0.000 1.000 14 K HN 0.060 nan 8.250 nan 0.000 0.468 15 P HA -0.051 nan 4.420 nan 0.000 0.268 15 P C -0.248 177.038 177.300 -0.024 0.000 1.205 15 P CA 0.029 63.118 63.100 -0.019 0.000 0.771 15 P CB 0.933 32.625 31.700 -0.014 0.000 0.858 16 V N 1.505 121.402 119.914 -0.028 0.000 3.380 16 V HA 0.381 4.502 4.120 0.001 0.000 0.307 16 V C 0.878 176.952 176.094 -0.034 0.000 1.434 16 V CA 1.113 63.390 62.300 -0.038 0.000 1.075 16 V CB -0.177 31.614 31.823 -0.053 0.000 0.954 16 V HN 1.056 nan 8.190 nan 0.000 0.444 17 G N 0.673 109.460 108.800 -0.021 0.000 2.342 17 G HA2 0.063 4.024 3.960 0.001 0.000 0.220 17 G HA3 0.063 4.024 3.960 0.001 0.000 0.220 17 G C -0.196 174.704 174.900 -0.001 0.000 1.243 17 G CA -0.009 45.083 45.100 -0.013 0.000 1.083 17 G HN 0.686 nan 8.290 nan 0.000 0.500 18 T N -2.081 112.478 114.554 0.009 0.000 2.864 18 T HA 0.802 5.153 4.350 0.001 0.000 0.289 18 T C -0.494 174.235 174.700 0.048 0.000 1.082 18 T CA -0.720 61.396 62.100 0.027 0.000 1.009 18 T CB 2.205 71.086 68.868 0.022 0.000 1.234 18 T HN 1.104 nan 8.240 nan 0.000 0.526 19 I N 0.756 121.373 120.570 0.078 0.000 2.499 19 I HA 0.399 4.569 4.170 0.001 0.000 0.288 19 I C -0.321 175.849 176.117 0.089 0.000 1.048 19 I CA -0.751 60.625 61.300 0.127 0.000 1.062 19 I CB 2.227 40.375 38.000 0.247 0.000 1.238 19 I HN 0.787 nan 8.210 nan 0.000 0.426 20 E N 6.493 126.733 120.200 0.067 0.000 2.174 20 E HA 0.454 4.805 4.350 0.001 0.000 0.282 20 E C -1.618 174.955 176.600 -0.044 0.000 0.992 20 E CA -0.744 55.665 56.400 0.014 0.000 0.803 20 E CB 1.356 31.065 29.700 0.014 0.000 1.090 20 E HN 0.357 nan 8.360 nan 0.000 0.396 21 L N 3.186 124.339 121.223 -0.116 0.000 2.309 21 L HA 0.367 4.708 4.340 0.001 0.000 0.282 21 L C -0.150 176.614 176.870 -0.177 0.000 1.036 21 L CA -0.079 54.598 54.840 -0.272 0.000 0.806 21 L CB 1.704 43.563 42.059 -0.332 0.000 1.220 21 L HN 0.405 nan 8.230 nan 0.000 0.429 22 S N 2.000 117.591 115.700 -0.182 0.000 2.571 22 S HA 0.505 4.976 4.470 0.001 0.000 0.284 22 S C -0.941 173.611 174.600 -0.080 0.000 1.128 22 S CA -0.693 57.452 58.200 -0.093 0.000 0.970 22 S CB 1.342 64.516 63.200 -0.043 0.000 1.039 22 S HN 0.562 nan 8.310 nan 0.000 0.485 23 Q N 3.628 123.395 119.800 -0.056 0.000 2.288 23 Q HA 0.464 4.805 4.340 0.001 0.000 0.258 23 Q C -0.379 175.611 176.000 -0.017 0.000 0.957 23 Q CA 0.124 55.906 55.803 -0.036 0.000 0.919 23 Q CB 0.694 29.413 28.738 -0.032 0.000 1.185 23 Q HN 0.717 nan 8.270 nan 0.000 0.408 24 N N 2.363 121.063 118.700 0.001 0.000 2.380 24 N HA 0.199 4.940 4.740 0.001 0.000 0.290 24 N C -0.007 175.475 175.510 -0.048 0.000 1.236 24 N CA -0.326 52.727 53.050 0.005 0.000 0.780 24 N CB 1.153 39.685 38.487 0.075 0.000 1.438 24 N HN 0.753 nan 8.380 nan 0.000 0.491 25 K N 0.460 120.769 120.400 -0.152 0.000 2.283 25 K HA -0.094 4.226 4.320 0.001 0.000 0.202 25 K C 0.474 176.853 176.600 -0.368 0.000 1.048 25 K CA 1.397 57.500 56.287 -0.307 0.000 0.948 25 K CB -0.184 32.016 32.500 -0.501 0.000 0.742 25 K HN 0.465 nan 8.250 nan 0.000 0.458 26 Y N 0.868 121.189 120.300 0.035 0.000 2.462 26 Y HA 0.284 4.834 4.550 0.001 0.000 0.261 26 Y C 1.241 177.180 175.900 0.066 0.000 1.146 26 Y CA 0.228 58.356 58.100 0.046 0.000 1.283 26 Y CB 1.130 39.616 38.460 0.044 0.000 1.090 26 Y HN 0.376 nan 8.280 nan 0.000 0.526 27 G N -0.832 108.064 108.800 0.160 0.000 2.320 27 G HA2 0.142 4.103 3.960 0.001 0.000 0.274 27 G HA3 0.142 4.103 3.960 0.001 0.000 0.274 27 G C -1.884 173.086 174.900 0.116 0.000 1.324 27 G CA -0.902 44.286 45.100 0.147 0.000 0.957 27 G HN -0.202 nan 8.290 nan 0.000 0.481 28 V N 0.392 120.386 119.914 0.135 0.000 2.439 28 V HA 0.570 4.691 4.120 0.001 0.000 0.282 28 V C 0.390 176.541 176.094 0.096 0.000 1.039 28 V CA -0.601 61.720 62.300 0.035 0.000 0.913 28 V CB 1.332 33.134 31.823 -0.035 0.000 0.983 28 V HN 0.721 nan 8.190 nan 0.000 0.460 29 V N 5.690 125.599 119.914 -0.009 0.000 2.407 29 V HA 0.433 4.554 4.120 0.001 0.000 0.278 29 V C -0.521 175.549 176.094 -0.040 0.000 1.037 29 V CA -0.354 62.002 62.300 0.095 0.000 0.900 29 V CB 1.102 32.978 31.823 0.089 0.000 0.983 29 V HN 0.638 nan 8.190 nan 0.000 0.459 30 F N 2.393 122.435 119.950 0.152 0.000 2.388 30 F HA 0.476 5.003 4.527 0.001 0.000 0.358 30 F C 0.756 176.656 175.800 0.166 0.000 1.122 30 F CA -0.416 57.698 58.000 0.190 0.000 1.056 30 F CB 1.627 40.825 39.000 0.330 0.000 1.155 30 F HN 0.324 nan 8.300 nan 0.000 0.461 31 T N 5.727 120.419 114.554 0.230 0.000 2.893 31 T HA 0.334 4.685 4.350 0.001 0.000 0.324 31 T C -2.637 172.140 174.700 0.129 0.000 1.082 31 T CA -1.450 60.743 62.100 0.155 0.000 0.983 31 T CB 1.053 69.976 68.868 0.092 0.000 1.005 31 T HN 0.202 nan 8.240 nan 0.000 0.475 32 P HA 0.368 nan 4.420 nan 0.000 0.282 32 P C -0.586 176.731 177.300 0.028 0.000 1.259 32 P CA -0.503 62.629 63.100 0.054 0.000 0.826 32 P CB 1.413 33.097 31.700 -0.027 0.000 1.064 33 E N 1.953 122.160 120.200 0.012 0.000 3.284 33 E HA 0.304 4.655 4.350 0.001 0.000 0.277 33 E C -1.248 175.343 176.600 -0.015 0.000 1.218 33 E CA -0.183 56.219 56.400 0.003 0.000 0.925 33 E CB 0.026 29.733 29.700 0.012 0.000 1.409 33 E HN 0.376 nan 8.360 nan 0.000 0.388 34 L N 1.020 122.220 121.223 -0.039 0.000 2.319 34 L HA 0.949 5.289 4.340 0.001 0.000 0.267 34 L C -0.142 176.687 176.870 -0.068 0.000 1.011 34 L CA -0.941 53.864 54.840 -0.059 0.000 0.818 34 L CB 1.930 43.932 42.059 -0.095 0.000 1.316 34 L HN 0.330 nan 8.230 nan 0.000 0.432 35 A N -0.197 122.582 122.820 -0.069 0.000 2.569 35 A HA 0.643 4.964 4.320 0.001 0.000 0.290 35 A C -0.884 176.655 177.584 -0.074 0.000 1.136 35 A CA -0.329 51.668 52.037 -0.067 0.000 0.710 35 A CB 1.446 20.419 19.000 -0.045 0.000 1.303 35 A HN 0.813 nan 8.150 nan 0.000 0.413 36 D N -0.983 119.376 120.400 -0.069 0.000 2.947 36 D HA -0.122 4.519 4.640 0.001 0.000 0.224 36 D C -0.456 175.794 176.300 -0.084 0.000 1.132 36 D CA 1.251 55.212 54.000 -0.064 0.000 0.801 36 D CB -1.325 39.445 40.800 -0.051 0.000 1.097 36 D HN 0.473 nan 8.370 nan 0.000 0.431 37 L N 0.152 121.308 121.223 -0.113 0.000 2.334 37 L HA 0.450 4.791 4.340 0.001 0.000 0.270 37 L C 1.313 178.136 176.870 -0.077 0.000 1.018 37 L CA -0.733 54.015 54.840 -0.154 0.000 0.811 37 L CB 1.600 43.488 42.059 -0.285 0.000 1.271 37 L HN -0.029 nan 8.230 nan 0.000 0.443 38 T N -1.043 113.518 114.554 0.012 0.000 2.907 38 T HA 0.330 4.680 4.350 0.001 0.000 0.298 38 T C -2.514 172.263 174.700 0.129 0.000 1.017 38 T CA -1.634 60.513 62.100 0.079 0.000 1.118 38 T CB 0.812 69.748 68.868 0.114 0.000 0.948 38 T HN 0.200 nan 8.240 nan 0.000 0.531 39 P HA 0.454 nan 4.420 nan 0.000 0.267 39 P C 0.737 177.990 177.300 -0.078 0.000 1.200 39 P CA 0.946 64.003 63.100 -0.072 0.000 0.772 39 P CB 0.202 31.862 31.700 -0.067 0.000 0.855 40 G N 1.582 110.287 108.800 -0.160 0.000 2.373 40 G HA2 0.036 3.996 3.960 0.001 0.000 0.634 40 G HA3 0.036 3.996 3.960 0.001 0.000 0.634 40 G C -1.281 173.578 174.900 -0.068 0.000 1.267 40 G CA -0.941 44.105 45.100 -0.089 0.000 1.008 40 G HN 0.347 nan 8.290 nan 0.000 0.497 41 M N 1.458 121.039 119.600 -0.031 0.000 2.233 41 M HA 0.450 4.930 4.480 0.001 0.000 0.355 41 M C -0.025 176.176 176.300 -0.164 0.000 1.191 41 M CA -0.151 55.166 55.300 0.029 0.000 1.101 41 M CB 0.841 33.490 32.600 0.081 0.000 1.592 41 M HN 0.618 nan 8.290 nan 0.000 0.461 42 H N 0.280 119.347 119.070 -0.006 0.000 2.622 42 H HA 0.412 4.969 4.556 0.001 0.000 0.363 42 H C 0.253 175.582 175.328 0.001 0.000 1.151 42 H CA -0.642 55.400 56.048 -0.010 0.000 1.184 42 H CB 1.743 31.477 29.762 -0.047 0.000 1.643 42 H HN 0.855 nan 8.280 nan 0.000 0.531 43 G N 1.333 110.202 108.800 0.114 0.000 2.380 43 G HA2 0.181 4.142 3.960 0.001 0.000 0.242 43 G HA3 0.181 4.142 3.960 0.001 0.000 0.242 43 G C -1.046 173.796 174.900 -0.097 0.000 1.298 43 G CA 0.150 45.222 45.100 -0.047 0.000 0.878 43 G HN 0.331 nan 8.290 nan 0.000 0.542 44 F N 2.942 122.534 119.950 -0.597 0.000 2.659 44 F HA 0.503 5.030 4.527 0.001 0.000 0.342 44 F C -0.542 175.010 175.800 -0.413 0.000 1.168 44 F CA -1.312 56.462 58.000 -0.376 0.000 1.003 44 F CB 0.965 39.864 39.000 -0.168 0.000 1.267 44 F HN 0.649 nan 8.300 nan 0.000 0.463 45 H N 4.881 123.908 119.070 -0.073 0.000 2.980 45 H HA 0.589 5.146 4.556 0.002 0.000 0.367 45 H C -0.925 174.293 175.328 -0.183 0.000 1.206 45 H CA -1.260 54.631 56.048 -0.262 0.000 1.126 45 H CB 2.072 31.591 29.762 -0.405 0.000 1.838 45 H HN 0.209 nan 8.280 nan 0.000 0.552 46 I N 2.520 123.033 120.570 -0.094 0.000 2.371 46 I HA 0.119 4.290 4.170 0.001 0.000 0.290 46 I C 0.427 176.592 176.117 0.081 0.000 1.028 46 I CA 0.160 61.452 61.300 -0.014 0.000 1.345 46 I CB 0.076 38.032 38.000 -0.073 0.000 1.407 46 I HN 0.588 nan 8.210 nan 0.000 0.501 47 H N 4.435 123.525 119.070 0.033 0.000 2.567 47 H HA 0.199 4.756 4.556 0.001 0.000 0.345 47 H C 0.578 175.983 175.328 0.128 0.000 1.169 47 H CA -0.777 55.332 56.048 0.102 0.000 1.227 47 H CB 2.219 32.057 29.762 0.127 0.000 1.607 47 H HN 0.491 nan 8.280 nan 0.000 0.534 48 Q N 1.155 121.102 119.800 0.245 0.000 1.956 48 Q HA -0.127 4.214 4.340 0.001 0.000 0.208 48 Q C -0.030 176.180 176.000 0.350 0.000 0.998 48 Q CA 1.464 57.441 55.803 0.289 0.000 0.855 48 Q CB -0.235 28.620 28.738 0.195 0.000 0.928 48 Q HN 0.607 nan 8.270 nan 0.000 0.418 49 N N -0.250 118.578 118.700 0.213 0.000 2.525 49 N HA 0.147 4.888 4.740 0.001 0.000 0.271 49 N C 0.211 175.776 175.510 0.091 0.000 1.194 49 N CA 0.427 53.555 53.050 0.130 0.000 0.964 49 N CB 0.383 38.923 38.487 0.089 0.000 1.126 49 N HN 0.197 nan 8.380 nan 0.000 0.452 50 G N -0.523 108.291 108.800 0.024 0.000 3.401 50 G HA2 0.245 4.205 3.960 0.001 0.000 0.251 50 G HA3 0.245 4.205 3.960 0.001 0.000 0.251 50 G C -0.051 174.851 174.900 0.004 0.000 0.960 50 G CA -0.063 45.034 45.100 -0.005 0.000 1.900 50 G HN 0.457 nan 8.290 nan 0.000 0.645 51 S N -1.014 114.697 115.700 0.018 0.000 2.550 51 S HA 0.356 4.827 4.470 0.001 0.000 0.270 51 S C -0.018 174.582 174.600 -0.000 0.000 1.145 51 S CA -0.550 57.654 58.200 0.007 0.000 0.852 51 S CB 1.129 64.334 63.200 0.009 0.000 1.119 51 S HN 0.152 nan 8.310 nan 0.000 0.465 52 c N 3.022 121.615 118.600 -0.012 0.000 3.243 52 c HA 0.677 5.248 4.570 0.001 0.000 0.286 52 c C 1.314 175.389 174.090 -0.025 0.000 1.373 52 c CA 0.086 56.398 56.329 -0.028 0.000 1.749 52 c CB -1.347 41.145 42.510 -0.030 0.000 2.313 52 c HN 0.891 nan 8.230 nan 0.000 0.644 53 A N 1.388 124.200 122.820 -0.014 0.000 2.406 53 A HA 0.538 4.859 4.320 0.001 0.000 0.243 53 A C 0.683 178.261 177.584 -0.010 0.000 1.082 53 A CA 0.356 52.386 52.037 -0.010 0.000 0.786 53 A CB 0.265 19.263 19.000 -0.004 0.000 1.029 53 A HN 0.483 nan 8.150 nan 0.000 0.495 54 S N -0.295 115.400 115.700 -0.009 0.000 2.641 54 S HA 0.616 5.087 4.470 0.001 0.000 0.261 54 S C 0.547 175.147 174.600 0.001 0.000 1.257 54 S CA 0.004 58.201 58.200 -0.006 0.000 0.983 54 S CB 0.780 63.977 63.200 -0.006 0.000 0.990 54 S HN 1.497 nan 8.310 nan 0.000 0.572 55 S N -0.495 115.207 115.700 0.004 0.000 2.688 55 S HA 0.674 5.144 4.470 0.001 0.000 0.275 55 S C -1.982 172.622 174.600 0.007 0.000 1.175 55 S CA -1.076 57.129 58.200 0.008 0.000 0.818 55 S CB 1.285 64.493 63.200 0.013 0.000 1.157 55 S HN 0.751 nan 8.310 nan 0.000 0.482 56 E N 0.302 120.507 120.200 0.008 0.000 2.266 56 E HA 0.681 5.032 4.350 0.001 0.000 0.268 56 E C -1.193 175.412 176.600 0.008 0.000 0.879 56 E CA -0.903 55.501 56.400 0.007 0.000 0.762 56 E CB 1.765 31.468 29.700 0.005 0.000 1.199 56 E HN 0.686 nan 8.360 nan 0.000 0.422 57 K N 2.713 123.117 120.400 0.008 0.000 2.578 57 K HA 0.219 4.540 4.320 0.001 0.000 0.250 57 K C -1.037 175.566 176.600 0.006 0.000 0.955 57 K CA -0.523 55.769 56.287 0.007 0.000 0.825 57 K CB 0.714 33.219 32.500 0.009 0.000 1.151 57 K HN 0.620 nan 8.250 nan 0.000 0.432 58 D N 3.596 123.999 120.400 0.004 0.000 2.723 58 D HA -0.183 4.458 4.640 0.001 0.000 0.236 58 D C 0.709 177.011 176.300 0.003 0.000 1.138 58 D CA 1.785 55.787 54.000 0.003 0.000 0.676 58 D CB -1.254 39.548 40.800 0.003 0.000 1.069 58 D HN 1.128 nan 8.370 nan 0.000 0.430 59 G N -1.029 107.773 108.800 0.003 0.000 2.189 59 G HA2 -0.379 3.582 3.960 0.001 0.000 0.267 59 G HA3 -0.379 3.582 3.960 0.001 0.000 0.267 59 G C 0.368 175.269 174.900 0.003 0.000 0.975 59 G CA 0.882 45.984 45.100 0.003 0.000 0.644 59 G HN 0.416 nan 8.290 nan 0.000 0.537 60 K N 0.348 120.750 120.400 0.004 0.000 2.143 60 K HA 0.558 4.879 4.320 0.001 0.000 0.272 60 K C 0.324 176.926 176.600 0.004 0.000 1.001 60 K CA -0.630 55.659 56.287 0.004 0.000 0.915 60 K CB 2.321 34.824 32.500 0.005 0.000 1.047 60 K HN 0.047 nan 8.250 nan 0.000 0.458 61 V N 2.583 122.499 119.914 0.003 0.000 2.498 61 V HA 0.123 4.243 4.120 0.001 0.000 0.279 61 V C -0.054 176.043 176.094 0.004 0.000 1.048 61 V CA -0.679 61.623 62.300 0.003 0.000 0.967 61 V CB 1.475 33.299 31.823 0.001 0.000 0.988 61 V HN 0.487 nan 8.190 nan 0.000 0.473 62 V N 7.512 127.429 119.914 0.005 0.000 2.350 62 V HA 0.481 4.602 4.120 0.001 0.000 0.285 62 V C -0.127 175.967 176.094 -0.000 0.000 1.014 62 V CA -0.528 61.776 62.300 0.007 0.000 0.831 62 V CB 1.179 33.011 31.823 0.015 0.000 1.000 62 V HN 0.743 nan 8.190 nan 0.000 0.433 63 L N 6.923 128.142 121.223 -0.006 0.000 2.499 63 L HA 0.343 4.684 4.340 0.001 0.000 0.273 63 L C 1.640 178.490 176.870 -0.034 0.000 1.195 63 L CA 1.061 55.889 54.840 -0.019 0.000 0.882 63 L CB 0.379 42.424 42.059 -0.023 0.000 1.133 63 L HN 1.056 nan 8.230 nan 0.000 0.483 64 G N 2.579 111.355 108.800 -0.041 0.000 2.166 64 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 64 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 64 G C 0.970 175.844 174.900 -0.043 0.000 0.986 64 G CA 0.466 45.529 45.100 -0.062 0.000 0.683 64 G HN 0.978 nan 8.290 nan 0.000 0.527 65 G N 0.246 109.039 108.800 -0.012 0.000 2.448 65 G HA2 0.198 4.158 3.960 0.001 0.000 0.219 65 G HA3 0.198 4.158 3.960 0.001 0.000 0.219 65 G C 1.826 176.742 174.900 0.027 0.000 1.127 65 G CA 1.920 47.029 45.100 0.015 0.000 0.766 65 G HN 1.581 nan 8.290 nan 0.000 0.552 66 A N 0.698 123.527 122.820 0.015 0.000 2.172 66 A HA 0.434 4.754 4.320 0.001 0.000 0.216 66 A C 2.532 180.141 177.584 0.043 0.000 1.154 66 A CA 1.600 53.652 52.037 0.025 0.000 0.701 66 A CB -0.307 18.701 19.000 0.014 0.000 0.789 66 A HN 0.635 nan 8.150 nan 0.000 0.465 67 A N -1.068 121.778 122.820 0.044 0.000 2.167 67 A HA 0.436 4.756 4.320 0.001 0.000 0.214 67 A C 1.626 179.312 177.584 0.170 0.000 1.151 67 A CA 1.276 53.363 52.037 0.083 0.000 0.735 67 A CB -1.069 17.940 19.000 0.015 0.000 0.802 67 A HN 2.012 nan 8.150 nan 0.000 0.467 68 G N -1.813 107.078 108.800 0.151 0.000 2.752 68 G HA2 0.173 4.134 3.960 0.001 0.000 0.234 68 G HA3 0.173 4.134 3.960 0.001 0.000 0.234 68 G C 0.608 175.669 174.900 0.268 0.000 1.367 68 G CA -0.246 44.951 45.100 0.162 0.000 0.879 68 G HN 1.357 nan 8.290 nan 0.000 0.563 69 G N -1.838 107.026 108.800 0.106 0.000 2.489 69 G HA2 0.513 4.474 3.960 0.001 0.000 0.271 69 G HA3 0.513 4.474 3.960 0.001 0.000 0.271 69 G C 0.213 174.972 174.900 -0.235 0.000 1.427 69 G CA 0.071 45.133 45.100 -0.063 0.000 1.057 69 G HN 0.911 nan 8.290 nan 0.000 0.532 70 H N -1.195 117.476 119.070 -0.666 0.000 2.732 70 H HA 0.040 4.597 4.556 0.001 0.000 0.351 70 H C -0.467 174.632 175.328 -0.383 0.000 1.090 70 H CA -0.580 55.043 56.048 -0.709 0.000 1.431 70 H CB 0.857 30.050 29.762 -0.948 0.000 1.447 70 H HN 0.376 nan 8.280 nan 0.000 0.582 71 Y N 3.023 123.186 120.300 -0.228 0.000 2.745 71 Y HA -0.085 4.466 4.550 0.002 0.000 0.335 71 Y C -0.253 175.548 175.900 -0.165 0.000 1.212 71 Y CA -0.103 57.865 58.100 -0.219 0.000 1.535 71 Y CB -0.011 38.268 38.460 -0.302 0.000 1.220 71 Y HN 0.579 nan 8.280 nan 0.000 0.531 72 D N 8.784 128.898 120.400 -0.477 0.000 2.846 72 D HA 0.248 4.889 4.640 0.001 0.000 0.279 72 D C -2.124 173.833 176.300 -0.572 0.000 1.222 72 D CA -1.599 52.153 54.000 -0.414 0.000 0.769 72 D CB 0.785 41.511 40.800 -0.122 0.000 1.299 72 D HN 0.325 nan 8.370 nan 0.000 0.537 73 P HA -0.104 nan 4.420 nan 0.000 0.219 73 P C 0.633 177.534 177.300 -0.664 0.000 1.146 73 P CA 0.870 63.600 63.100 -0.618 0.000 0.808 73 P CB 0.562 31.981 31.700 -0.469 0.000 0.779 74 E N -1.758 118.151 120.200 -0.485 0.000 2.479 74 E HA -0.010 4.341 4.350 0.001 0.000 0.193 74 E C 0.044 176.526 176.600 -0.197 0.000 1.049 74 E CA -0.088 56.147 56.400 -0.275 0.000 0.870 74 E CB -0.850 28.768 29.700 -0.137 0.000 0.944 74 E HN 0.336 nan 8.360 nan 0.000 0.492 75 H N -0.926 118.110 119.070 -0.056 0.000 2.692 75 H HA -0.170 4.387 4.556 0.001 0.000 0.316 75 H C 1.030 176.347 175.328 -0.019 0.000 1.176 75 H CA 1.203 57.235 56.048 -0.026 0.000 1.142 75 H CB -2.314 27.436 29.762 -0.020 0.000 1.475 75 H HN 0.362 nan 8.280 nan 0.000 0.423 76 T N -3.075 111.491 114.554 0.019 0.000 3.023 76 T HA -0.104 4.247 4.350 0.001 0.000 0.266 76 T C 1.146 175.843 174.700 -0.006 0.000 1.093 76 T CA 0.573 62.667 62.100 -0.010 0.000 1.129 76 T CB 0.215 69.037 68.868 -0.076 0.000 0.899 76 T HN 0.574 nan 8.240 nan 0.000 0.491 77 N N 1.464 120.200 118.700 0.060 0.000 2.721 77 N HA -0.155 4.586 4.740 0.001 0.000 0.249 77 N C -0.430 175.067 175.510 -0.023 0.000 1.072 77 N CA 1.102 54.203 53.050 0.084 0.000 0.710 77 N CB -0.783 37.735 38.487 0.052 0.000 0.993 77 N HN 0.701 nan 8.380 nan 0.000 0.547 78 K N 0.186 120.433 120.400 -0.255 0.000 2.523 78 K HA 0.270 4.591 4.320 0.001 0.000 0.257 78 K C -1.389 174.703 176.600 -0.848 0.000 0.932 78 K CA -0.610 55.457 56.287 -0.367 0.000 0.812 78 K CB 1.616 33.987 32.500 -0.215 0.000 1.326 78 K HN 0.137 nan 8.250 nan 0.000 0.433 79 H N 0.894 119.602 119.070 -0.603 0.000 2.473 79 H HA 0.610 5.167 4.556 0.001 0.000 0.327 79 H C -0.165 174.969 175.328 -0.324 0.000 1.105 79 H CA 0.837 56.599 56.048 -0.476 0.000 1.280 79 H CB 1.542 31.180 29.762 -0.206 0.000 1.450 79 H HN 0.792 nan 8.280 nan 0.000 0.492 80 G N 2.941 111.240 108.800 -0.835 0.000 2.772 80 G HA2 0.239 4.199 3.960 0.001 0.000 0.284 80 G HA3 0.239 4.199 3.960 0.001 0.000 0.284 80 G C -1.298 173.135 174.900 -0.779 0.000 1.217 80 G CA -0.825 43.876 45.100 -0.665 0.000 0.831 80 G HN 0.435 nan 8.290 nan 0.000 0.523 81 F N 0.633 120.232 119.950 -0.584 0.000 2.378 81 F HA 0.410 4.937 4.527 0.001 0.000 0.319 81 F C -1.246 173.987 175.800 -0.945 0.000 1.155 81 F CA -1.683 55.653 58.000 -1.107 0.000 1.157 81 F CB 1.340 39.453 39.000 -1.478 0.000 1.252 81 F HN 0.108 nan 8.300 nan 0.000 0.550 82 P HA -0.076 nan 4.420 nan 0.000 0.233 82 P C -0.120 177.089 177.300 -0.152 0.000 1.167 82 P CA 1.025 63.888 63.100 -0.395 0.000 0.770 82 P CB -0.140 31.436 31.700 -0.207 0.000 0.837 83 W N -0.949 120.367 121.300 0.026 0.000 2.818 83 W HA 0.404 5.064 4.660 0.000 0.000 0.403 83 W C -0.507 176.014 176.519 0.002 0.000 0.991 83 W CA -0.536 56.812 57.345 0.005 0.000 1.925 83 W CB -1.295 28.147 29.460 -0.031 0.000 1.166 83 W HN -0.263 nan 8.180 nan 0.000 0.605 84 T N -2.688 111.855 114.554 -0.017 0.000 2.885 84 T HA 0.303 4.654 4.350 0.001 0.000 0.285 84 T C 0.190 174.883 174.700 -0.012 0.000 1.019 84 T CA -0.487 61.632 62.100 0.031 0.000 1.010 84 T CB 2.583 71.478 68.868 0.044 0.000 1.022 84 T HN -0.096 nan 8.240 nan 0.000 0.466 85 D N 0.762 121.165 120.400 0.004 0.000 2.346 85 D HA 0.019 4.660 4.640 0.001 0.000 0.206 85 D C 0.768 177.043 176.300 -0.042 0.000 1.001 85 D CA 0.568 54.559 54.000 -0.015 0.000 0.871 85 D CB 0.105 40.907 40.800 0.003 0.000 0.943 85 D HN 0.813 nan 8.370 nan 0.000 0.518 86 D N 0.693 121.065 120.400 -0.046 0.000 2.881 86 D HA 0.038 4.679 4.640 0.001 0.000 0.240 86 D C -0.242 175.989 176.300 -0.115 0.000 1.249 86 D CA -0.458 53.504 54.000 -0.062 0.000 0.839 86 D CB -0.897 39.880 40.800 -0.039 0.000 1.042 86 D HN 0.223 nan 8.370 nan 0.000 0.475 87 N N -2.355 116.253 118.700 -0.153 0.000 2.934 87 N HA 0.220 4.960 4.740 0.001 0.000 0.253 87 N C -1.121 174.256 175.510 -0.221 0.000 1.466 87 N CA -1.000 51.889 53.050 -0.269 0.000 0.858 87 N CB 0.216 38.499 38.487 -0.340 0.000 1.459 87 N HN -0.032 nan 8.380 nan 0.000 0.532 88 H N -0.471 118.524 119.070 -0.125 0.000 3.140 88 H HA -0.013 4.544 4.556 0.001 0.000 0.316 88 H C 0.637 175.874 175.328 -0.151 0.000 0.986 88 H CA 0.136 56.111 56.048 -0.122 0.000 1.397 88 H CB 0.852 30.615 29.762 0.002 0.000 1.377 88 H HN 0.621 nan 8.280 nan 0.000 0.585 89 K N 2.862 123.218 120.400 -0.074 0.000 2.283 89 K HA -0.052 4.268 4.320 0.001 0.000 0.202 89 K C 2.092 178.723 176.600 0.052 0.000 1.048 89 K CA 0.975 57.220 56.287 -0.069 0.000 0.948 89 K CB 0.029 32.403 32.500 -0.210 0.000 0.742 89 K HN 0.810 nan 8.250 nan 0.000 0.458 90 G N 0.109 108.951 108.800 0.070 0.000 2.848 90 G HA2 -0.081 3.880 3.960 0.001 0.000 0.208 90 G HA3 -0.081 3.880 3.960 0.001 0.000 0.208 90 G C -0.482 174.364 174.900 -0.089 0.000 1.152 90 G CA -0.157 44.975 45.100 0.054 0.000 0.789 90 G HN 0.206 nan 8.290 nan 0.000 0.531 91 D N 1.096 121.461 120.400 -0.058 0.000 2.344 91 D HA 0.312 4.953 4.640 0.001 0.000 0.253 91 D C 0.590 176.858 176.300 -0.052 0.000 1.255 91 D CA 0.248 54.218 54.000 -0.050 0.000 0.894 91 D CB 1.293 41.987 40.800 -0.177 0.000 1.067 91 D HN 0.125 nan 8.370 nan 0.000 0.492 92 L N 3.062 124.267 121.223 -0.031 0.000 2.365 92 L HA 0.499 4.840 4.340 0.001 0.000 0.267 92 L C -2.143 174.803 176.870 0.128 0.000 1.033 92 L CA -2.265 52.515 54.840 -0.100 0.000 0.802 92 L CB 0.800 42.558 42.059 -0.501 0.000 1.267 92 L HN 0.022 nan 8.230 nan 0.000 0.457 93 P HA 0.103 nan 4.420 nan 0.000 0.271 93 P C -0.739 176.762 177.300 0.336 0.000 1.218 93 P CA -0.293 62.990 63.100 0.306 0.000 0.780 93 P CB 0.631 32.517 31.700 0.311 0.000 0.901 94 A N 2.720 125.723 122.820 0.304 0.000 2.507 94 A HA 0.186 4.507 4.320 0.001 0.000 0.235 94 A C -0.207 177.486 177.584 0.182 0.000 1.070 94 A CA 0.152 52.316 52.037 0.212 0.000 0.768 94 A CB -0.518 18.566 19.000 0.140 0.000 1.011 94 A HN 0.560 nan 8.150 nan 0.000 0.502 95 L N 1.887 123.154 121.223 0.072 0.000 2.275 95 L HA 0.584 4.924 4.340 0.001 0.000 0.288 95 L C -0.583 176.340 176.870 0.089 0.000 1.046 95 L CA -0.245 54.544 54.840 -0.085 0.000 0.805 95 L CB 0.880 42.629 42.059 -0.518 0.000 1.193 95 L HN 0.595 nan 8.230 nan 0.000 0.426 96 F N 5.782 125.719 119.950 -0.022 0.000 2.408 96 F HA 0.634 5.161 4.527 0.000 0.000 0.344 96 F C -0.794 175.014 175.800 0.015 0.000 1.112 96 F CA -0.537 57.478 58.000 0.025 0.000 1.096 96 F CB 1.140 40.155 39.000 0.026 0.000 1.129 96 F HN 0.167 nan 8.300 nan 0.000 0.486 97 V N 6.259 125.706 119.914 -0.779 0.000 2.417 97 V HA 0.338 4.459 4.120 0.001 0.000 0.291 97 V C -0.180 175.248 176.094 -1.109 0.000 1.024 97 V CA -0.661 61.233 62.300 -0.678 0.000 0.861 97 V CB 1.438 33.102 31.823 -0.264 0.000 0.985 97 V HN 0.957 nan 8.190 nan 0.000 0.436 98 S N 4.121 119.353 115.700 -0.780 0.000 2.608 98 S HA 0.443 4.914 4.470 0.001 0.000 0.261 98 S C 1.566 176.043 174.600 -0.205 0.000 1.314 98 S CA 0.073 58.018 58.200 -0.426 0.000 0.992 98 S CB 1.266 64.440 63.200 -0.043 0.000 0.935 98 S HN 1.124 nan 8.310 nan 0.000 0.564 99 A N 1.553 124.335 122.820 -0.063 0.000 2.042 99 A HA -0.200 4.120 4.320 0.001 0.000 0.222 99 A C 1.763 179.326 177.584 -0.036 0.000 1.167 99 A CA 1.886 53.904 52.037 -0.031 0.000 0.649 99 A CB -1.217 17.793 19.000 0.016 0.000 0.809 99 A HN 0.961 nan 8.150 nan 0.000 0.457 100 N N -1.016 117.663 118.700 -0.036 0.000 2.313 100 N HA 0.258 4.998 4.740 0.001 0.000 0.207 100 N C 0.884 176.363 175.510 -0.051 0.000 1.141 100 N CA 0.796 53.827 53.050 -0.032 0.000 0.830 100 N CB -0.578 37.899 38.487 -0.016 0.000 1.008 100 N HN 0.800 nan 8.380 nan 0.000 0.481 101 G N -0.286 108.466 108.800 -0.081 0.000 2.160 101 G HA2 -0.251 3.710 3.960 0.001 0.000 0.251 101 G HA3 -0.251 3.710 3.960 0.001 0.000 0.251 101 G C -0.688 174.147 174.900 -0.108 0.000 1.008 101 G CA 0.174 45.218 45.100 -0.095 0.000 0.724 101 G HN 0.328 nan 8.290 nan 0.000 0.514 102 L N 0.499 121.656 121.223 -0.110 0.000 2.317 102 L HA 0.826 5.167 4.340 0.001 0.000 0.281 102 L C 0.490 177.287 176.870 -0.121 0.000 1.024 102 L CA -0.234 54.551 54.840 -0.091 0.000 0.810 102 L CB 1.891 43.924 42.059 -0.044 0.000 1.240 102 L HN 0.552 nan 8.230 nan 0.000 0.427 103 A N 1.210 123.967 122.820 -0.106 0.000 2.293 103 A HA 0.621 4.942 4.320 0.001 0.000 0.312 103 A C 0.312 177.878 177.584 -0.029 0.000 1.309 103 A CA 0.111 52.089 52.037 -0.098 0.000 0.839 103 A CB 0.278 19.179 19.000 -0.165 0.000 1.155 103 A HN 0.803 nan 8.150 nan 0.000 0.501 104 T N -1.470 113.106 114.554 0.037 0.000 3.192 104 T HA 0.177 4.528 4.350 0.001 0.000 0.295 104 T C 0.042 174.794 174.700 0.086 0.000 0.947 104 T CA -0.225 61.907 62.100 0.054 0.000 0.916 104 T CB -0.579 68.319 68.868 0.051 0.000 1.169 104 T HN 0.468 nan 8.240 nan 0.000 0.540 105 N N 4.029 122.802 118.700 0.122 0.000 2.420 105 N HA 0.399 5.139 4.740 0.001 0.000 0.249 105 N C -2.654 172.926 175.510 0.116 0.000 1.033 105 N CA -1.748 51.377 53.050 0.125 0.000 0.944 105 N CB 1.047 39.637 38.487 0.172 0.000 1.113 105 N HN 0.131 nan 8.380 nan 0.000 0.502 106 P HA 0.097 nan 4.420 nan 0.000 0.272 106 P C -0.803 176.608 177.300 0.186 0.000 1.223 106 P CA -0.391 62.804 63.100 0.159 0.000 0.784 106 P CB 0.923 32.707 31.700 0.139 0.000 0.923 107 V N -0.046 120.030 119.914 0.269 0.000 3.040 107 V HA 0.690 4.811 4.120 0.001 0.000 0.312 107 V C -0.836 175.463 176.094 0.342 0.000 1.115 107 V CA -1.251 61.219 62.300 0.282 0.000 0.998 107 V CB 1.849 33.852 31.823 0.300 0.000 1.042 107 V HN 0.414 nan 8.190 nan 0.000 0.433 108 L N 2.812 124.211 121.223 0.293 0.000 2.329 108 L HA 0.955 5.296 4.340 0.001 0.000 0.279 108 L C 0.149 177.204 176.870 0.307 0.000 1.014 108 L CA -0.299 54.724 54.840 0.304 0.000 0.814 108 L CB 1.635 43.828 42.059 0.223 0.000 1.257 108 L HN 1.154 nan 8.230 nan 0.000 0.424 109 A N 6.376 129.401 122.820 0.342 0.000 2.508 109 A HA 0.600 4.920 4.320 0.001 0.000 0.336 109 A C -2.038 175.691 177.584 0.242 0.000 1.360 109 A CA -1.201 51.002 52.037 0.277 0.000 0.841 109 A CB 0.108 19.321 19.000 0.354 0.000 1.136 109 A HN 0.687 nan 8.150 nan 0.000 0.489 110 P HA -0.132 nan 4.420 nan 0.000 0.223 110 P C 0.925 178.320 177.300 0.158 0.000 1.151 110 P CA 0.974 64.193 63.100 0.198 0.000 0.787 110 P CB 0.227 32.051 31.700 0.207 0.000 0.788 111 R N -1.154 119.432 120.500 0.142 0.000 2.310 111 R HA 0.251 4.592 4.340 0.001 0.000 0.202 111 R C 0.928 177.294 176.300 0.111 0.000 0.933 111 R CA 0.035 56.199 56.100 0.107 0.000 1.054 111 R CB -0.157 30.189 30.300 0.077 0.000 0.985 111 R HN 0.249 nan 8.270 nan 0.000 0.489 112 L N 0.134 121.440 121.223 0.139 0.000 2.334 112 L HA 0.411 4.752 4.340 0.001 0.000 0.270 112 L C 0.306 177.241 176.870 0.109 0.000 1.018 112 L CA -0.834 54.093 54.840 0.145 0.000 0.811 112 L CB 1.984 44.159 42.059 0.193 0.000 1.271 112 L HN 0.013 nan 8.230 nan 0.000 0.443 113 T N -1.766 112.841 114.554 0.088 0.000 2.908 113 T HA 0.330 4.681 4.350 0.001 0.000 0.290 113 T C 0.413 175.130 174.700 0.027 0.000 1.034 113 T CA -0.743 61.387 62.100 0.050 0.000 1.010 113 T CB 1.846 70.741 68.868 0.046 0.000 1.068 113 T HN 0.381 nan 8.240 nan 0.000 0.481 114 L N 1.546 122.766 121.223 -0.005 0.000 2.141 114 L HA 0.169 4.509 4.340 0.001 0.000 0.209 114 L C 2.484 179.348 176.870 -0.011 0.000 1.094 114 L CA 1.717 56.538 54.840 -0.031 0.000 0.763 114 L CB -0.813 41.216 42.059 -0.050 0.000 0.908 114 L HN 0.779 nan 8.230 nan 0.000 0.437 115 K N -0.246 120.157 120.400 0.004 0.000 2.160 115 K HA -0.230 4.091 4.320 0.001 0.000 0.206 115 K C 1.785 178.403 176.600 0.030 0.000 1.047 115 K CA 1.835 58.130 56.287 0.013 0.000 0.930 115 K CB -0.156 32.356 32.500 0.020 0.000 0.720 115 K HN 0.644 nan 8.250 nan 0.000 0.450 116 E N 0.759 120.988 120.200 0.048 0.000 2.442 116 E HA -0.078 4.272 4.350 0.001 0.000 0.195 116 E C 1.721 178.351 176.600 0.050 0.000 1.030 116 E CA 0.298 56.748 56.400 0.082 0.000 0.869 116 E CB -0.074 29.712 29.700 0.143 0.000 0.857 116 E HN 0.244 nan 8.360 nan 0.000 0.505 117 L N 1.110 122.339 121.223 0.011 0.000 2.240 117 L HA 0.023 4.364 4.340 0.001 0.000 0.211 117 L C 0.899 177.811 176.870 0.070 0.000 1.106 117 L CA 0.486 55.335 54.840 0.014 0.000 0.793 117 L CB -0.219 41.832 42.059 -0.013 0.000 0.927 117 L HN -0.032 nan 8.230 nan 0.000 0.446 118 K N 0.726 121.125 120.400 -0.001 0.000 2.484 118 K HA 0.160 4.480 4.320 0.001 0.000 0.280 118 K C 1.056 177.542 176.600 -0.189 0.000 1.013 118 K CA 0.740 56.990 56.287 -0.061 0.000 1.029 118 K CB 0.145 32.615 32.500 -0.050 0.000 0.902 118 K HN 0.261 nan 8.250 nan 0.000 0.481 119 G N 1.843 110.524 108.800 -0.199 0.000 2.175 119 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 119 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 119 G C -0.081 174.566 174.900 -0.422 0.000 0.982 119 G CA -0.300 44.618 45.100 -0.304 0.000 0.641 119 G HN 0.724 nan 8.290 nan 0.000 0.527 120 H N -0.141 118.885 119.070 -0.073 0.000 2.693 120 H HA 0.801 5.358 4.556 0.001 0.000 0.348 120 H C 0.405 175.715 175.328 -0.028 0.000 1.222 120 H CA 0.056 56.062 56.048 -0.069 0.000 1.270 120 H CB 1.772 31.421 29.762 -0.188 0.000 1.798 120 H HN 0.553 nan 8.280 nan 0.000 0.592 121 A N 1.034 123.949 122.820 0.158 0.000 2.340 121 A HA 0.552 4.872 4.320 0.001 0.000 0.331 121 A C -0.244 177.391 177.584 0.086 0.000 1.140 121 A CA -0.669 51.423 52.037 0.091 0.000 0.801 121 A CB 0.578 19.614 19.000 0.060 0.000 1.234 121 A HN 0.542 nan 8.150 nan 0.000 0.469 122 I N 1.760 122.365 120.570 0.060 0.000 2.336 122 I HA 0.359 4.529 4.170 0.001 0.000 0.292 122 I C -0.296 175.837 176.117 0.027 0.000 0.991 122 I CA -0.204 61.123 61.300 0.045 0.000 1.227 122 I CB 1.630 39.696 38.000 0.110 0.000 1.366 122 I HN 0.681 nan 8.210 nan 0.000 0.466 123 M N 7.544 127.152 119.600 0.014 0.000 2.465 123 M HA 0.579 5.059 4.480 0.001 0.000 0.316 123 M C -1.222 175.076 176.300 -0.002 0.000 1.121 123 M CA -0.184 55.057 55.300 -0.098 0.000 0.934 123 M CB 1.970 34.358 32.600 -0.353 0.000 1.692 123 M HN 0.334 nan 8.290 nan 0.000 0.444 124 I N 4.197 124.710 120.570 -0.094 0.000 2.406 124 I HA 0.370 4.541 4.170 0.001 0.000 0.290 124 I C -0.372 175.653 176.117 -0.152 0.000 0.999 124 I CA -0.691 60.589 61.300 -0.034 0.000 1.124 124 I CB 1.278 39.229 38.000 -0.082 0.000 1.289 124 I HN 0.610 nan 8.210 nan 0.000 0.441 125 H N 3.525 122.636 119.070 0.067 0.000 2.570 125 H HA 0.401 4.957 4.556 0.001 0.000 0.342 125 H C 0.661 176.108 175.328 0.198 0.000 1.245 125 H CA -0.516 55.595 56.048 0.105 0.000 1.318 125 H CB 1.917 31.751 29.762 0.120 0.000 1.694 125 H HN 0.704 nan 8.280 nan 0.000 0.592 126 A N 1.639 124.628 122.820 0.283 0.000 1.872 126 A HA 0.051 4.372 4.320 0.001 0.000 0.214 126 A C 1.459 179.102 177.584 0.099 0.000 1.187 126 A CA 1.291 53.453 52.037 0.208 0.000 0.614 126 A CB -0.711 18.359 19.000 0.116 0.000 0.826 126 A HN 0.674 nan 8.150 nan 0.000 0.442 127 G N -1.809 107.033 108.800 0.069 0.000 2.543 127 G HA2 0.471 4.432 3.960 0.001 0.000 0.290 127 G HA3 0.471 4.432 3.960 0.001 0.000 0.290 127 G C 0.563 175.426 174.900 -0.062 0.000 1.310 127 G CA -0.050 45.032 45.100 -0.030 0.000 1.025 127 G HN 0.601 nan 8.290 nan 0.000 0.502 128 G N -1.705 107.046 108.800 -0.082 0.000 2.582 128 G HA2 0.446 4.407 3.960 0.001 0.000 0.232 128 G HA3 0.446 4.407 3.960 0.001 0.000 0.232 128 G C -1.098 173.768 174.900 -0.056 0.000 1.458 128 G CA 0.011 45.067 45.100 -0.073 0.000 1.062 128 G HN 0.579 nan 8.290 nan 0.000 0.566 129 D N -0.924 119.426 120.400 -0.084 0.000 2.591 129 D HA 0.094 4.735 4.640 0.001 0.000 0.222 129 D C 0.113 176.254 176.300 -0.265 0.000 1.360 129 D CA -0.633 53.278 54.000 -0.148 0.000 0.967 129 D CB 0.827 41.543 40.800 -0.140 0.000 1.456 129 D HN 0.252 nan 8.370 nan 0.000 0.588 130 N N 2.590 121.187 118.700 -0.172 0.000 2.336 130 N HA -0.048 4.693 4.740 0.001 0.000 0.189 130 N C -0.059 175.364 175.510 -0.145 0.000 1.113 130 N CA 0.128 53.116 53.050 -0.103 0.000 0.858 130 N CB -0.302 38.173 38.487 -0.019 0.000 0.970 130 N HN 0.499 nan 8.380 nan 0.000 0.471 131 H N -1.180 117.800 119.070 -0.150 0.000 2.880 131 H HA -0.143 4.414 4.556 0.001 0.000 0.304 131 H C -0.701 174.332 175.328 -0.492 0.000 1.259 131 H CA 1.011 56.762 56.048 -0.495 0.000 1.153 131 H CB -1.928 27.088 29.762 -1.243 0.000 1.395 131 H HN 0.515 nan 8.280 nan 0.000 0.420 132 S N -0.988 114.687 115.700 -0.041 0.000 2.588 132 S HA 0.287 4.758 4.470 0.001 0.000 0.269 132 S C 0.107 174.715 174.600 0.013 0.000 1.157 132 S CA -0.624 57.545 58.200 -0.053 0.000 0.824 132 S CB 1.742 64.909 63.200 -0.056 0.000 1.126 132 S HN 0.134 nan 8.310 nan 0.000 0.464 133 D N 1.422 121.811 120.400 -0.019 0.000 2.328 133 D HA 0.265 4.906 4.640 0.001 0.000 0.221 133 D C -0.251 176.025 176.300 -0.039 0.000 1.072 133 D CA 0.645 54.622 54.000 -0.038 0.000 0.850 133 D CB 0.183 40.958 40.800 -0.042 0.000 0.922 133 D HN 0.452 nan 8.370 nan 0.000 0.516 134 M N -0.073 119.511 119.600 -0.028 0.000 2.393 134 M HA 0.246 4.726 4.480 0.001 0.000 0.299 134 M C -2.014 174.277 176.300 -0.014 0.000 1.103 134 M CA -1.844 53.444 55.300 -0.020 0.000 0.910 134 M CB 2.867 35.461 32.600 -0.010 0.000 1.659 134 M HN -0.376 nan 8.290 nan 0.000 0.445 135 P HA 0.025 nan 4.420 nan 0.000 0.225 135 P C -0.621 176.663 177.300 -0.026 0.000 1.156 135 P CA 1.087 64.177 63.100 -0.015 0.000 0.787 135 P CB 0.264 31.958 31.700 -0.011 0.000 0.802 136 K N -0.392 119.985 120.400 -0.038 0.000 2.259 136 K HA 0.629 4.949 4.320 0.001 0.000 0.252 136 K C -0.310 176.244 176.600 -0.077 0.000 0.936 136 K CA -0.793 55.463 56.287 -0.053 0.000 0.810 136 K CB 1.625 34.092 32.500 -0.055 0.000 1.143 136 K HN -0.154 nan 8.250 nan 0.000 0.427 137 A N 2.329 125.098 122.820 -0.086 0.000 2.466 137 A HA 0.223 4.544 4.320 0.001 0.000 0.238 137 A C 0.234 177.696 177.584 -0.203 0.000 1.074 137 A CA 0.006 51.973 52.037 -0.118 0.000 0.774 137 A CB -0.527 18.410 19.000 -0.105 0.000 1.015 137 A HN 0.921 nan 8.150 nan 0.000 0.498 138 L N 0.378 121.425 121.223 -0.293 0.000 3.717 138 L HA -0.306 4.034 4.340 0.001 0.000 0.414 138 L C 1.348 177.819 176.870 -0.664 0.000 1.228 138 L CA 0.596 55.054 54.840 -0.637 0.000 0.918 138 L CB -2.249 39.450 42.059 -0.601 0.000 1.865 138 L HN 2.000 nan 8.230 nan 0.000 0.922 139 G N -1.452 107.137 108.800 -0.351 0.000 2.175 139 G HA2 -0.003 3.958 3.960 0.001 0.000 0.265 139 G HA3 -0.003 3.958 3.960 0.001 0.000 0.265 139 G C 1.153 175.968 174.900 -0.141 0.000 0.979 139 G CA 0.661 45.657 45.100 -0.174 0.000 0.663 139 G HN 1.983 nan 8.290 nan 0.000 0.533 140 G N -1.484 107.226 108.800 -0.151 0.000 2.143 140 G HA2 0.090 4.051 3.960 0.001 0.000 0.248 140 G HA3 0.090 4.051 3.960 0.001 0.000 0.248 140 G C 1.912 176.755 174.900 -0.094 0.000 0.991 140 G CA 1.097 46.137 45.100 -0.100 0.000 0.689 140 G HN 1.921 nan 8.290 nan 0.000 0.522 141 G N -0.043 108.667 108.800 -0.150 0.000 2.422 141 G HA2 0.380 4.341 3.960 0.001 0.000 0.218 141 G HA3 0.380 4.341 3.960 0.001 0.000 0.218 141 G C 1.963 176.856 174.900 -0.013 0.000 1.146 141 G CA 1.793 46.802 45.100 -0.151 0.000 0.769 141 G HN 2.230 nan 8.290 nan 0.000 0.547 142 G N -0.106 108.685 108.800 -0.015 0.000 2.552 142 G HA2 0.178 4.139 3.960 0.001 0.000 0.265 142 G HA3 0.178 4.139 3.960 0.001 0.000 0.265 142 G C 0.653 175.679 174.900 0.209 0.000 1.234 142 G CA 0.733 45.877 45.100 0.073 0.000 0.944 142 G HN 1.570 nan 8.290 nan 0.000 0.568 143 A N 0.076 122.988 122.820 0.153 0.000 2.536 143 A HA 0.489 4.809 4.320 0.001 0.000 0.234 143 A C 0.983 178.661 177.584 0.156 0.000 1.076 143 A CA 1.355 53.471 52.037 0.133 0.000 0.769 143 A CB 0.034 19.077 19.000 0.071 0.000 1.020 143 A HN 0.853 nan 8.150 nan 0.000 0.508 144 R N 0.639 121.153 120.500 0.023 0.000 2.265 144 R HA 0.361 4.702 4.340 0.001 0.000 0.319 144 R C 0.886 177.124 176.300 -0.102 0.000 1.006 144 R CA 0.081 56.086 56.100 -0.158 0.000 0.880 144 R CB 1.205 31.379 30.300 -0.210 0.000 1.077 144 R HN 0.676 nan 8.270 nan 0.000 0.454 145 V N -0.499 119.345 119.914 -0.117 0.000 3.048 145 V HA 0.501 4.621 4.120 0.001 0.000 0.241 145 V C 0.484 176.522 176.094 -0.093 0.000 1.129 145 V CA 0.500 62.755 62.300 -0.075 0.000 1.128 145 V CB 0.485 32.283 31.823 -0.042 0.000 0.849 145 V HN 0.604 nan 8.190 nan 0.000 0.475 146 A N -0.978 121.770 122.820 -0.120 0.000 2.475 146 A HA 0.856 5.177 4.320 0.001 0.000 0.301 146 A C -1.071 176.456 177.584 -0.095 0.000 1.059 146 A CA 0.035 52.013 52.037 -0.097 0.000 0.710 146 A CB 1.831 20.773 19.000 -0.097 0.000 1.288 146 A HN 0.893 nan 8.150 nan 0.000 0.408 147 c N 0.449 119.011 118.600 -0.064 0.000 3.239 147 c HA 0.962 5.532 4.570 0.001 0.000 0.317 147 c C -0.026 174.053 174.090 -0.018 0.000 1.310 147 c CA 0.620 56.916 56.329 -0.055 0.000 1.371 147 c CB 1.246 43.705 42.510 -0.084 0.000 1.714 147 c HN 1.938 nan 8.230 nan 0.000 0.473 148 G N 1.976 110.778 108.800 0.003 0.000 2.718 148 G HA2 0.617 4.577 3.960 0.001 0.000 0.295 148 G HA3 0.617 4.577 3.960 0.001 0.000 0.295 148 G C -1.944 172.969 174.900 0.022 0.000 1.421 148 G CA -0.306 44.804 45.100 0.017 0.000 0.902 148 G HN 0.933 nan 8.290 nan 0.000 0.501 149 V N 1.982 121.905 119.914 0.014 0.000 2.394 149 V HA 0.362 4.482 4.120 0.001 0.000 0.282 149 V C 0.328 176.429 176.094 0.011 0.000 1.031 149 V CA -0.588 61.718 62.300 0.011 0.000 0.881 149 V CB 1.416 33.237 31.823 -0.003 0.000 0.982 149 V HN 0.601 nan 8.190 nan 0.000 0.451 150 I N 5.297 125.875 120.570 0.014 0.000 2.421 150 I HA 0.222 4.392 4.170 0.001 0.000 0.291 150 I C 0.514 176.620 176.117 -0.019 0.000 1.089 150 I CA 0.557 61.861 61.300 0.007 0.000 1.354 150 I CB -0.016 37.996 38.000 0.019 0.000 1.413 150 I HN 0.874 nan 8.210 nan 0.000 0.513 151 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 151 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 151 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 151 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481