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 3i8i_1_L DATA FIRST_RESID 3 DATA SEQUENCE KVVAVVKLQL PAGKATPAPP VGPALGQHGA NIMEFVKAFN AATANMGDAI DATA SEQUENCE VPVEITIYAD RSFTFVTKTP PASYLIRKAA GLEKGAHKPG REKVGRITWE DATA SEQUENCE QVLEIAKQKM PDLNTTDLEA AARMIAGSAR SMGVEVVGAP EVKDA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.296 56.287 0.015 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 V N 0.938 120.861 119.914 0.016 0.000 6.101 4 V HA -0.166 3.954 4.120 0.000 0.000 0.711 4 V C -0.055 176.045 176.094 0.010 0.000 2.068 4 V CA 0.632 62.941 62.300 0.014 0.000 3.524 4 V CB -1.218 30.613 31.823 0.013 0.000 0.297 4 V HN 0.469 nan 8.190 nan 0.000 0.974 5 V N -1.943 117.978 119.914 0.011 0.000 3.380 5 V HA 0.730 4.850 4.120 0.000 0.000 0.277 5 V C 1.135 177.235 176.094 0.010 0.000 1.590 5 V CA 0.803 63.108 62.300 0.009 0.000 1.019 5 V CB 0.985 32.814 31.823 0.010 0.000 0.828 5 V HN 0.687 nan 8.190 nan 0.000 0.427 6 A N 0.419 123.247 122.820 0.014 0.000 2.951 6 A HA 0.821 5.141 4.320 0.000 0.000 0.239 6 A C 0.658 178.249 177.584 0.012 0.000 1.623 6 A CA 0.278 52.326 52.037 0.018 0.000 0.868 6 A CB 0.641 19.657 19.000 0.027 0.000 1.712 6 A HN 0.913 nan 8.150 nan 0.000 0.558 7 V N -3.306 116.617 119.914 0.016 0.000 3.899 7 V HA -0.142 3.978 4.120 0.000 0.000 0.553 7 V C 0.308 176.369 176.094 -0.056 0.000 0.722 7 V CA 0.739 63.038 62.300 -0.002 0.000 2.125 7 V CB -2.091 29.755 31.823 0.038 0.000 2.498 7 V HN 1.702 nan 8.190 nan 0.000 0.525 8 V N -2.184 117.668 119.914 -0.103 0.000 3.158 8 V HA 0.821 4.941 4.120 0.000 0.000 0.311 8 V C -0.157 175.863 176.094 -0.124 0.000 1.181 8 V CA -0.832 61.384 62.300 -0.140 0.000 1.054 8 V CB 1.885 33.539 31.823 -0.281 0.000 1.085 8 V HN 1.180 nan 8.190 nan 0.000 0.446 9 K N 1.506 121.829 120.400 -0.129 0.000 2.102 9 K HA 0.656 4.976 4.320 0.000 0.000 0.244 9 K C -0.438 176.026 176.600 -0.227 0.000 1.021 9 K CA -0.279 55.907 56.287 -0.168 0.000 0.913 9 K CB 1.214 33.637 32.500 -0.128 0.000 1.062 9 K HN 0.833 nan 8.250 nan 0.000 0.485 10 L N -2.072 118.945 121.223 -0.344 0.000 3.055 10 L HA 0.476 4.816 4.340 0.000 0.000 0.230 10 L C 0.252 176.889 176.870 -0.389 0.000 2.033 10 L CA -1.282 53.296 54.840 -0.438 0.000 2.253 10 L CB -0.345 41.189 42.059 -0.874 0.000 2.286 10 L HN 0.558 nan 8.230 nan 0.000 0.575 11 Q N -0.195 119.254 119.800 -0.584 0.000 2.199 11 Q HA 0.523 4.863 4.340 0.000 0.000 0.232 11 Q C -0.975 174.898 176.000 -0.212 0.000 0.969 11 Q CA -0.356 55.222 55.803 -0.376 0.000 0.925 11 Q CB 1.450 30.037 28.738 -0.251 0.000 1.198 11 Q HN 0.401 nan 8.270 nan 0.000 0.494 12 L N 0.837 122.091 121.223 0.051 0.000 3.055 12 L HA 0.517 4.857 4.340 0.000 0.000 0.230 12 L C -1.918 175.034 176.870 0.137 0.000 2.033 12 L CA -1.191 53.702 54.840 0.088 0.000 2.253 12 L CB 0.751 42.808 42.059 -0.004 0.000 2.286 12 L HN 0.687 nan 8.230 nan 0.000 0.575 13 P HA 0.238 nan 4.420 nan 0.000 0.238 13 P C 0.093 177.377 177.300 -0.025 0.000 1.153 13 P CA 1.775 64.876 63.100 0.001 0.000 0.900 13 P CB 2.623 34.323 31.700 -0.000 0.000 1.009 14 A N -2.002 120.801 122.820 -0.028 0.000 2.419 14 A HA 0.222 4.542 4.320 0.000 0.000 0.220 14 A C 1.441 179.000 177.584 -0.042 0.000 2.887 14 A CA 0.626 52.633 52.037 -0.049 0.000 1.561 14 A CB -1.516 17.452 19.000 -0.053 0.000 0.167 14 A HN 0.324 nan 8.150 nan 0.000 0.543 15 G N -0.773 108.006 108.800 -0.035 0.000 2.735 15 G HA2 0.499 4.459 3.960 0.000 0.000 0.204 15 G HA3 0.499 4.459 3.960 0.000 0.000 0.204 15 G C 0.163 175.034 174.900 -0.048 0.000 1.218 15 G CA 0.941 46.018 45.100 -0.038 0.000 0.612 15 G HN 0.700 nan 8.290 nan 0.000 0.913 16 K N -0.909 119.467 120.400 -0.040 0.000 2.806 16 K HA 0.509 4.829 4.320 0.000 0.000 0.293 16 K C -1.925 174.662 176.600 -0.022 0.000 1.135 16 K CA 0.135 56.390 56.287 -0.052 0.000 0.960 16 K CB 1.139 33.609 32.500 -0.051 0.000 1.374 16 K HN 1.121 nan 8.250 nan 0.000 0.400 17 A N 1.446 124.255 122.820 -0.019 0.000 2.597 17 A HA 0.573 4.893 4.320 0.000 0.000 0.302 17 A C -0.962 176.667 177.584 0.076 0.000 0.942 17 A CA -0.127 51.925 52.037 0.026 0.000 0.665 17 A CB 0.432 19.457 19.000 0.042 0.000 1.293 17 A HN 0.880 nan 8.150 nan 0.000 0.415 18 T N -1.949 112.660 114.554 0.092 0.000 2.651 18 T HA 0.721 5.071 4.350 0.000 0.000 0.279 18 T C -3.120 171.651 174.700 0.118 0.000 1.447 18 T CA -0.684 61.509 62.100 0.155 0.000 1.056 18 T CB -0.225 68.698 68.868 0.091 0.000 1.904 18 T HN 0.623 nan 8.240 nan 0.000 0.437 19 P HA 0.472 nan 4.420 nan 0.000 0.266 19 P C 0.443 177.779 177.300 0.060 0.000 1.193 19 P CA 1.441 64.595 63.100 0.090 0.000 0.770 19 P CB 0.244 31.997 31.700 0.089 0.000 0.836 20 A N 1.608 124.459 122.820 0.053 0.000 1.384 20 A HA -0.097 4.223 4.320 0.000 0.000 0.202 20 A C -1.916 175.688 177.584 0.033 0.000 0.886 20 A CA 0.266 52.326 52.037 0.038 0.000 1.131 20 A CB -2.629 16.390 19.000 0.031 0.000 1.452 20 A HN 0.481 nan 8.150 nan 0.000 0.717 21 P HA 0.192 nan 4.420 nan 0.000 0.335 21 P C -2.000 175.314 177.300 0.024 0.000 1.379 21 P CA 0.609 63.724 63.100 0.024 0.000 0.794 21 P CB -0.367 31.346 31.700 0.021 0.000 1.849 22 P HA 0.014 nan 4.420 nan 0.000 0.217 22 P C 1.373 178.677 177.300 0.008 0.000 1.154 22 P CA 1.021 64.130 63.100 0.015 0.000 0.841 22 P CB -0.054 31.652 31.700 0.010 0.000 0.790 23 V N -1.775 118.138 119.914 -0.002 0.000 3.643 23 V HA 0.269 4.389 4.120 0.000 0.000 0.280 23 V C 1.300 177.391 176.094 -0.005 0.000 1.351 23 V CA 0.487 62.772 62.300 -0.025 0.000 1.073 23 V CB -0.365 31.437 31.823 -0.034 0.000 0.863 23 V HN 0.043 nan 8.190 nan 0.000 0.436 24 G N 0.953 109.764 108.800 0.017 0.000 2.547 24 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 24 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 24 G C -2.954 171.967 174.900 0.036 0.000 1.211 24 G CA -1.464 43.658 45.100 0.036 0.000 0.950 24 G HN 0.131 nan 8.290 nan 0.000 0.504 25 P HA 0.287 nan 4.420 nan 0.000 0.277 25 P C -0.037 177.290 177.300 0.045 0.000 1.354 25 P CA 0.078 63.210 63.100 0.053 0.000 0.891 25 P CB 1.164 32.901 31.700 0.061 0.000 1.058 26 A N 4.587 127.436 122.820 0.048 0.000 2.462 26 A HA 0.198 4.518 4.320 0.000 0.000 0.261 26 A C 0.407 178.028 177.584 0.061 0.000 1.323 26 A CA -0.182 51.882 52.037 0.044 0.000 0.913 26 A CB -0.629 18.397 19.000 0.043 0.000 1.028 26 A HN 0.448 nan 8.150 nan 0.000 0.511 27 L N -0.964 120.302 121.223 0.072 0.000 2.261 27 L HA 0.704 5.044 4.340 0.000 0.000 0.289 27 L C 0.909 177.821 176.870 0.069 0.000 1.059 27 L CA -0.041 54.859 54.840 0.099 0.000 0.816 27 L CB 0.736 42.859 42.059 0.107 0.000 1.191 27 L HN 0.237 nan 8.230 nan 0.000 0.431 28 G N 1.713 110.548 108.800 0.059 0.000 3.962 28 G HA2 -0.081 3.879 3.960 0.000 0.000 0.147 28 G HA3 -0.081 3.879 3.960 0.000 0.000 0.147 28 G C 0.687 175.595 174.900 0.013 0.000 1.294 28 G CA -0.117 44.998 45.100 0.025 0.000 1.011 28 G HN 0.469 nan 8.290 nan 0.000 0.432 29 Q N 0.115 119.902 119.800 -0.023 0.000 2.561 29 Q HA 0.012 4.352 4.340 0.000 0.000 0.217 29 Q C 0.199 176.169 176.000 -0.051 0.000 0.980 29 Q CA 0.742 56.499 55.803 -0.076 0.000 0.927 29 Q CB -0.025 28.618 28.738 -0.158 0.000 0.980 29 Q HN 0.499 nan 8.270 nan 0.000 0.525 30 H N -1.567 117.504 119.070 0.001 0.000 3.074 30 H HA 0.408 4.964 4.556 -0.000 0.000 0.227 30 H C -0.860 174.479 175.328 0.019 0.000 1.365 30 H CA 0.400 56.456 56.048 0.013 0.000 1.078 30 H CB 0.769 30.546 29.762 0.025 0.000 2.347 30 H HN 0.152 nan 8.280 nan 0.000 0.567 31 G N 0.294 109.150 108.800 0.093 0.000 2.957 31 G HA2 0.469 4.429 3.960 0.000 0.000 0.636 31 G HA3 0.469 4.429 3.960 0.000 0.000 0.636 31 G C -1.280 173.630 174.900 0.017 0.000 1.401 31 G CA -0.403 44.712 45.100 0.025 0.000 0.941 31 G HN 0.550 nan 8.290 nan 0.000 0.610 32 A N 2.325 125.129 122.820 -0.027 0.000 2.509 32 A HA 0.846 5.166 4.320 0.000 0.000 0.282 32 A C 0.124 177.705 177.584 -0.006 0.000 1.054 32 A CA 0.257 52.292 52.037 -0.004 0.000 0.820 32 A CB 0.920 19.914 19.000 -0.011 0.000 1.333 32 A HN 2.043 nan 8.150 nan 0.000 0.409 33 N N 2.253 120.969 118.700 0.028 0.000 3.361 33 N HA -0.090 4.650 4.740 0.000 0.000 0.153 33 N C -1.159 174.401 175.510 0.084 0.000 1.094 33 N CA -0.203 52.862 53.050 0.025 0.000 2.730 33 N CB -0.110 38.370 38.487 -0.011 0.000 1.175 33 N HN 0.538 nan 8.380 nan 0.000 0.776 34 I N 2.426 123.052 120.570 0.093 0.000 2.397 34 I HA 0.161 4.331 4.170 0.000 0.000 0.291 34 I C 0.908 177.081 176.117 0.093 0.000 1.125 34 I CA 0.201 61.574 61.300 0.120 0.000 1.961 34 I CB 0.124 38.191 38.000 0.112 0.000 1.508 34 I HN 0.403 nan 8.210 nan 0.000 0.886 35 M N 2.538 122.196 119.600 0.096 0.000 2.818 35 M HA 0.235 4.715 4.480 0.000 0.000 0.207 35 M C 1.509 177.858 176.300 0.081 0.000 1.874 35 M CA 0.887 56.227 55.300 0.067 0.000 1.238 35 M CB 0.096 32.724 32.600 0.045 0.000 1.287 35 M HN 0.297 nan 8.290 nan 0.000 0.592 36 E N -0.974 119.293 120.200 0.111 0.000 2.460 36 E HA 0.075 4.425 4.350 0.000 0.000 0.200 36 E C -0.368 176.381 176.600 0.248 0.000 1.011 36 E CA 0.091 56.573 56.400 0.136 0.000 0.912 36 E CB 0.193 29.968 29.700 0.124 0.000 0.953 36 E HN 0.339 nan 8.360 nan 0.000 0.494 37 F N 1.219 121.142 119.950 -0.045 0.000 2.660 37 F HA 0.227 4.754 4.527 0.000 0.000 0.342 37 F C 0.191 176.040 175.800 0.082 0.000 1.195 37 F CA -0.333 57.635 58.000 -0.053 0.000 1.300 37 F CB 0.803 39.700 39.000 -0.171 0.000 1.616 37 F HN -0.042 nan 8.300 nan 0.000 0.592 38 V N -1.491 118.472 119.914 0.082 0.000 3.221 38 V HA 0.011 4.131 4.120 0.000 0.000 0.254 38 V C 1.757 177.843 176.094 -0.014 0.000 1.586 38 V CA -0.122 62.293 62.300 0.193 0.000 1.074 38 V CB -0.048 31.849 31.823 0.124 0.000 0.912 38 V HN 0.095 nan 8.190 nan 0.000 0.426 39 K N 2.566 122.920 120.400 -0.077 0.000 2.202 39 K HA -0.124 4.196 4.320 0.000 0.000 0.227 39 K C 2.126 178.619 176.600 -0.177 0.000 0.856 39 K CA 2.245 58.456 56.287 -0.126 0.000 1.034 39 K CB -1.142 31.319 32.500 -0.065 0.000 0.610 39 K HN 0.306 nan 8.250 nan 0.000 0.718 40 A N 0.398 123.119 122.820 -0.165 0.000 2.023 40 A HA -0.249 4.071 4.320 0.000 0.000 0.223 40 A C 2.198 179.732 177.584 -0.082 0.000 1.180 40 A CA 2.366 54.327 52.037 -0.126 0.000 0.659 40 A CB -1.178 17.741 19.000 -0.134 0.000 0.817 40 A HN 0.576 nan 8.150 nan 0.000 0.466 41 F N 0.920 120.765 119.950 -0.175 0.000 1.982 41 F HA -0.290 4.237 4.527 0.000 0.000 0.296 41 F C 1.994 177.737 175.800 -0.095 0.000 1.199 41 F CA 2.044 59.971 58.000 -0.121 0.000 1.174 41 F CB -0.691 38.247 39.000 -0.103 0.000 0.963 41 F HN 0.268 nan 8.300 nan 0.000 0.495 42 N N 1.125 118.820 118.700 -1.675 0.000 2.073 42 N HA -0.310 4.430 4.740 0.000 0.000 0.199 42 N C 1.926 177.141 175.510 -0.492 0.000 1.023 42 N CA 2.263 54.556 53.050 -1.262 0.000 0.880 42 N CB -0.841 37.121 38.487 -0.875 0.000 1.052 42 N HN 0.559 nan 8.380 nan 0.000 0.449 43 A N 0.653 123.272 122.820 -0.334 0.000 1.863 43 A HA -0.195 4.125 4.320 0.000 0.000 0.218 43 A C 2.328 179.841 177.584 -0.117 0.000 1.233 43 A CA 2.670 54.601 52.037 -0.176 0.000 0.655 43 A CB -1.475 17.450 19.000 -0.126 0.000 0.839 43 A HN 0.401 nan 8.150 nan 0.000 0.454 44 A N -1.141 121.634 122.820 -0.075 0.000 1.855 44 A HA -0.039 4.281 4.320 0.000 0.000 0.215 44 A C 2.320 179.902 177.584 -0.004 0.000 1.191 44 A CA 2.557 54.581 52.037 -0.021 0.000 0.613 44 A CB -1.583 17.423 19.000 0.010 0.000 0.829 44 A HN 0.727 nan 8.150 nan 0.000 0.442 45 T N -0.294 114.289 114.554 0.049 0.000 2.869 45 T HA 0.167 4.517 4.350 0.000 0.000 0.270 45 T C 1.061 175.752 174.700 -0.015 0.000 1.082 45 T CA 0.983 63.124 62.100 0.067 0.000 1.123 45 T CB -0.646 68.366 68.868 0.240 0.000 0.856 45 T HN 0.684 nan 8.240 nan 0.000 0.499 46 A N 1.227 124.007 122.820 -0.067 0.000 2.239 46 A HA 0.558 4.878 4.320 0.000 0.000 0.303 46 A C 0.644 178.190 177.584 -0.065 0.000 1.114 46 A CA -0.695 51.288 52.037 -0.089 0.000 0.871 46 A CB 0.088 18.998 19.000 -0.149 0.000 1.201 46 A HN 0.273 nan 8.150 nan 0.000 0.506 47 N N -0.494 118.169 118.700 -0.061 0.000 2.727 47 N HA -0.148 4.592 4.740 0.000 0.000 0.249 47 N C -0.184 175.304 175.510 -0.035 0.000 1.048 47 N CA 1.499 54.523 53.050 -0.044 0.000 0.714 47 N CB -0.997 37.465 38.487 -0.041 0.000 0.959 47 N HN 1.091 nan 8.380 nan 0.000 0.544 48 M N -1.999 117.575 119.600 -0.043 0.000 3.774 48 M HA -0.048 4.432 4.480 0.000 0.000 0.181 48 M C 0.705 176.959 176.300 -0.075 0.000 1.372 48 M CA 0.603 55.875 55.300 -0.048 0.000 1.029 48 M CB -1.011 31.573 32.600 -0.027 0.000 1.847 48 M HN 0.220 nan 8.290 nan 0.000 0.382 49 G N 3.086 111.836 108.800 -0.083 0.000 2.041 49 G HA2 -0.009 3.951 3.960 0.000 0.000 0.187 49 G HA3 -0.009 3.951 3.960 0.000 0.000 0.187 49 G C 0.461 175.243 174.900 -0.197 0.000 1.497 49 G CA 2.568 47.607 45.100 -0.102 0.000 1.012 49 G HN 1.013 nan 8.290 nan 0.000 0.383 50 D N -2.999 117.235 120.400 -0.276 0.000 1.851 50 D HA 0.008 4.648 4.640 0.000 0.000 0.043 50 D C 1.298 177.496 176.300 -0.168 0.000 1.455 50 D CA 0.391 54.285 54.000 -0.177 0.000 0.692 50 D CB -0.899 39.821 40.800 -0.133 0.000 3.189 50 D HN 0.953 nan 8.370 nan 0.000 0.192 51 A N 1.200 123.916 122.820 -0.174 0.000 2.558 51 A HA 0.552 4.872 4.320 0.000 0.000 0.235 51 A C 1.249 178.839 177.584 0.011 0.000 1.677 51 A CA 1.119 53.129 52.037 -0.044 0.000 1.531 51 A CB -1.776 17.249 19.000 0.042 0.000 0.841 51 A HN 0.601 nan 8.150 nan 0.000 0.631 52 I N -4.451 116.100 120.570 -0.031 0.000 1.786 52 I HA -0.171 3.999 4.170 0.000 0.000 0.241 52 I C 0.520 176.617 176.117 -0.032 0.000 0.908 52 I CA -0.159 61.147 61.300 0.010 0.000 2.527 52 I CB -1.568 36.488 38.000 0.093 0.000 2.088 52 I HN 0.900 nan 8.210 nan 0.000 0.432 53 V N 0.987 120.886 119.914 -0.025 0.000 4.207 53 V HA -0.117 4.003 4.120 0.000 0.000 0.498 53 V C -2.106 173.947 176.094 -0.069 0.000 0.914 53 V CA 0.439 62.695 62.300 -0.074 0.000 1.956 53 V CB -1.325 30.337 31.823 -0.269 0.000 2.233 53 V HN 0.719 nan 8.190 nan 0.000 0.505 54 P HA 0.811 nan 4.420 nan 0.000 0.300 54 P C -0.080 177.157 177.300 -0.105 0.000 1.336 54 P CA 0.251 63.306 63.100 -0.075 0.000 0.824 54 P CB 1.888 33.557 31.700 -0.050 0.000 2.091 55 V N -1.580 118.272 119.914 -0.102 0.000 3.314 55 V HA 0.075 4.195 4.120 0.000 0.000 0.285 55 V C 0.830 176.877 176.094 -0.078 0.000 1.630 55 V CA -0.193 62.032 62.300 -0.125 0.000 1.054 55 V CB 1.623 33.291 31.823 -0.258 0.000 1.191 55 V HN 0.634 nan 8.190 nan 0.000 0.472 56 E N 1.741 121.911 120.200 -0.051 0.000 2.127 56 E HA 0.216 4.566 4.350 0.000 0.000 0.191 56 E C 0.835 177.441 176.600 0.010 0.000 0.964 56 E CA 0.873 57.271 56.400 -0.003 0.000 0.832 56 E CB 0.588 30.309 29.700 0.035 0.000 0.790 56 E HN 0.552 nan 8.360 nan 0.000 0.465 57 I N 0.634 121.220 120.570 0.026 0.000 9.201 57 I HA -0.233 3.937 4.170 0.000 0.000 0.245 57 I C -0.684 175.567 176.117 0.222 0.000 1.871 57 I CA 1.398 62.764 61.300 0.110 0.000 2.037 57 I CB -0.978 37.035 38.000 0.021 0.000 3.976 57 I HN 0.556 nan 8.210 nan 0.000 0.170 58 T N 2.132 116.855 114.554 0.282 0.000 2.647 58 T HA 0.833 5.183 4.350 0.000 0.000 0.295 58 T C 0.599 175.443 174.700 0.240 0.000 1.126 58 T CA -0.358 61.897 62.100 0.258 0.000 1.040 58 T CB 2.549 71.617 68.868 0.333 0.000 1.472 58 T HN 0.568 nan 8.240 nan 0.000 0.500 59 I N -1.907 118.865 120.570 0.336 0.000 3.100 59 I HA 0.279 4.449 4.170 0.000 0.000 0.289 59 I C 0.355 176.861 176.117 0.648 0.000 0.842 59 I CA -0.285 61.218 61.300 0.339 0.000 2.545 59 I CB -0.044 38.056 38.000 0.165 0.000 1.614 59 I HN 0.828 nan 8.210 nan 0.000 0.481 60 Y N -0.026 120.283 120.300 0.015 0.000 2.876 60 Y HA -0.268 4.282 4.550 0.000 0.000 0.466 60 Y C 1.125 177.028 175.900 0.006 0.000 1.213 60 Y CA 1.265 59.366 58.100 0.002 0.000 2.502 60 Y CB -1.918 36.541 38.460 -0.003 0.000 1.220 60 Y HN 0.487 nan 8.280 nan 0.000 0.624 61 A N -0.816 122.140 122.820 0.228 0.000 3.085 61 A HA 0.323 4.643 4.320 0.000 0.000 0.210 61 A C -0.406 177.239 177.584 0.102 0.000 2.073 61 A CA 0.793 52.901 52.037 0.119 0.000 1.666 61 A CB -0.877 18.171 19.000 0.080 0.000 0.522 61 A HN 1.056 nan 8.150 nan 0.000 0.497 62 D N -1.948 118.531 120.400 0.131 0.000 2.685 62 D HA 0.612 5.252 4.640 0.000 0.000 0.236 62 D C 0.269 176.619 176.300 0.083 0.000 1.233 62 D CA 0.557 54.597 54.000 0.068 0.000 0.760 62 D CB 1.335 42.163 40.800 0.046 0.000 1.410 62 D HN 0.633 nan 8.370 nan 0.000 0.439 63 R N 1.071 121.549 120.500 -0.037 0.000 3.856 63 R HA -0.027 4.313 4.340 0.000 0.000 0.087 63 R C -1.364 174.722 176.300 -0.357 0.000 0.573 63 R CA 1.737 57.782 56.100 -0.091 0.000 0.864 63 R CB -2.217 28.163 30.300 0.134 0.000 0.886 63 R HN 1.653 nan 8.270 nan 0.000 0.601 64 S N -0.836 114.351 115.700 -0.855 0.000 2.395 64 S HA 0.316 4.786 4.470 0.000 0.000 0.292 64 S C -0.489 173.948 174.600 -0.271 0.000 0.717 64 S CA 0.256 57.884 58.200 -0.953 0.000 1.431 64 S CB -0.744 62.238 63.200 -0.363 0.000 1.757 64 S HN 2.001 nan 8.310 nan 0.000 0.421 65 F N 0.209 120.001 119.950 -0.263 0.000 2.165 65 F HA 0.211 4.738 4.527 0.000 0.000 0.527 65 F C -0.327 175.571 175.800 0.164 0.000 1.296 65 F CA 0.845 58.844 58.000 -0.001 0.000 1.689 65 F CB -1.061 37.870 39.000 -0.114 0.000 2.703 65 F HN 2.011 nan 8.300 nan 0.000 0.723 66 T N 4.068 118.924 114.554 0.502 0.000 2.726 66 T HA 0.446 4.796 4.350 0.000 0.000 0.172 66 T C -0.470 174.357 174.700 0.211 0.000 1.241 66 T CA 0.949 63.289 62.100 0.399 0.000 0.875 66 T CB -0.415 68.619 68.868 0.277 0.000 1.987 66 T HN 1.545 nan 8.240 nan 0.000 0.338 67 F N 0.089 120.167 119.950 0.213 0.000 2.183 67 F HA 0.302 4.829 4.527 0.000 0.000 0.318 67 F C -0.021 175.821 175.800 0.069 0.000 0.797 67 F CA 0.663 58.719 58.000 0.092 0.000 0.912 67 F CB -1.466 37.547 39.000 0.022 0.000 4.135 67 F HN 1.367 nan 8.300 nan 0.000 0.137 68 V N -0.853 119.208 119.914 0.245 0.000 2.694 68 V HA 0.513 4.633 4.120 0.000 0.000 0.271 68 V C -0.776 175.345 176.094 0.045 0.000 1.837 68 V CA 0.246 62.621 62.300 0.124 0.000 0.848 68 V CB 1.468 33.361 31.823 0.117 0.000 1.369 68 V HN 1.577 nan 8.190 nan 0.000 0.403 69 T N 3.546 118.120 114.554 0.034 0.000 2.587 69 T HA 0.832 5.182 4.350 0.000 0.000 0.282 69 T C -0.327 174.394 174.700 0.034 0.000 1.018 69 T CA 0.119 62.227 62.100 0.014 0.000 1.120 69 T CB 2.024 70.886 68.868 -0.010 0.000 1.538 69 T HN 1.307 nan 8.240 nan 0.000 0.480 70 K N -0.828 119.595 120.400 0.038 0.000 2.075 70 K HA 0.009 4.329 4.320 0.000 0.000 0.182 70 K C -0.337 176.301 176.600 0.064 0.000 2.673 70 K CA 0.167 56.483 56.287 0.049 0.000 1.276 70 K CB -0.918 31.608 32.500 0.043 0.000 2.933 70 K HN 0.653 nan 8.250 nan 0.000 0.336 71 T N 1.245 115.832 114.554 0.055 0.000 2.729 71 T HA 0.577 4.927 4.350 0.000 0.000 0.296 71 T C -2.413 172.334 174.700 0.078 0.000 0.928 71 T CA -1.142 60.998 62.100 0.065 0.000 1.045 71 T CB 1.386 70.280 68.868 0.043 0.000 0.902 71 T HN 0.226 nan 8.240 nan 0.000 0.500 72 P HA 0.328 nan 4.420 nan 0.000 0.412 72 P C -2.840 174.618 177.300 0.263 0.000 1.435 72 P CA -0.670 62.516 63.100 0.143 0.000 1.708 72 P CB 1.532 33.283 31.700 0.085 0.000 1.817 73 P HA 0.188 nan 4.420 nan 0.000 0.330 73 P C 0.456 177.811 177.300 0.091 0.000 1.414 73 P CA 0.585 63.776 63.100 0.151 0.000 0.878 73 P CB 0.147 31.854 31.700 0.012 0.000 2.176 74 A N -1.783 121.061 122.820 0.040 0.000 2.861 74 A HA -0.134 4.186 4.320 0.000 0.000 0.261 74 A C 0.833 178.439 177.584 0.037 0.000 1.351 74 A CA 1.460 53.514 52.037 0.028 0.000 0.904 74 A CB -2.588 16.428 19.000 0.027 0.000 1.076 74 A HN 0.424 nan 8.150 nan 0.000 0.729 75 S N -4.767 110.968 115.700 0.058 0.000 2.848 75 S HA 0.161 4.631 4.470 0.000 0.000 0.163 75 S C 0.343 175.017 174.600 0.123 0.000 0.810 75 S CA 0.593 58.834 58.200 0.068 0.000 1.607 75 S CB -0.738 62.496 63.200 0.057 0.000 1.189 75 S HN 1.674 nan 8.310 nan 0.000 0.610 76 Y N 1.984 122.288 120.300 0.005 0.000 2.972 76 Y HA 0.482 5.032 4.550 -0.000 0.000 0.229 76 Y C 1.227 177.133 175.900 0.009 0.000 0.980 76 Y CA 0.251 58.355 58.100 0.007 0.000 1.475 76 Y CB -0.870 37.592 38.460 0.005 0.000 1.459 76 Y HN -0.028 nan 8.280 nan 0.000 0.460 77 L N 1.176 121.886 121.223 -0.856 0.000 2.302 77 L HA -0.260 4.080 4.340 0.000 0.000 0.218 77 L C 2.015 178.733 176.870 -0.254 0.000 1.100 77 L CA 1.451 55.794 54.840 -0.829 0.000 0.774 77 L CB -1.136 40.498 42.059 -0.707 0.000 0.896 77 L HN 0.382 nan 8.230 nan 0.000 0.439 78 I N -0.270 120.224 120.570 -0.128 0.000 2.086 78 I HA -0.244 3.926 4.170 0.000 0.000 0.233 78 I C 2.590 178.710 176.117 0.005 0.000 1.060 78 I CA 1.492 62.769 61.300 -0.039 0.000 1.326 78 I CB -0.834 37.160 38.000 -0.010 0.000 1.067 78 I HN 0.322 nan 8.210 nan 0.000 0.398 79 R N 1.794 122.322 120.500 0.047 0.000 2.377 79 R HA -0.153 4.187 4.340 0.000 0.000 0.207 79 R C 1.231 177.575 176.300 0.074 0.000 1.075 79 R CA 1.065 57.201 56.100 0.061 0.000 1.035 79 R CB -0.798 29.544 30.300 0.069 0.000 0.857 79 R HN 0.397 nan 8.270 nan 0.000 0.475 80 K N -0.007 120.446 120.400 0.089 0.000 2.589 80 K HA 0.217 4.537 4.320 0.000 0.000 0.192 80 K C 0.890 177.519 176.600 0.047 0.000 1.029 80 K CA 0.802 57.145 56.287 0.094 0.000 1.031 80 K CB 0.408 32.980 32.500 0.120 0.000 0.821 80 K HN 0.313 nan 8.250 nan 0.000 0.502 81 A N -0.365 122.475 122.820 0.034 0.000 3.554 81 A HA 0.394 4.714 4.320 0.000 0.000 0.103 81 A C -0.263 177.331 177.584 0.017 0.000 1.301 81 A CA -0.157 51.894 52.037 0.022 0.000 1.209 81 A CB -1.258 17.752 19.000 0.017 0.000 0.873 81 A HN 0.815 nan 8.150 nan 0.000 0.414 82 A N 0.151 122.977 122.820 0.009 0.000 2.291 82 A HA 0.398 4.718 4.320 0.000 0.000 0.304 82 A C 2.305 179.896 177.584 0.011 0.000 0.929 82 A CA 2.169 54.211 52.037 0.008 0.000 1.299 82 A CB -1.245 17.752 19.000 -0.004 0.000 0.702 82 A HN 2.843 nan 8.150 nan 0.000 0.303 83 G N 1.501 110.308 108.800 0.013 0.000 2.225 83 G HA2 -0.041 3.919 3.960 0.000 0.000 0.272 83 G HA3 -0.041 3.919 3.960 0.000 0.000 0.272 83 G C 0.543 175.449 174.900 0.010 0.000 0.996 83 G CA 0.625 45.730 45.100 0.010 0.000 0.710 83 G HN 2.301 nan 8.290 nan 0.000 0.522 84 L N -1.241 119.990 121.223 0.013 0.000 3.829 84 L HA -0.176 4.164 4.340 0.000 0.000 0.440 84 L C 1.013 177.891 176.870 0.014 0.000 1.192 84 L CA 1.149 55.998 54.840 0.014 0.000 0.848 84 L CB -1.666 40.400 42.059 0.012 0.000 1.744 84 L HN 0.536 nan 8.230 nan 0.000 0.920 85 E N 1.637 121.847 120.200 0.016 0.000 1.999 85 E HA 0.009 4.359 4.350 0.000 0.000 0.296 85 E C 0.510 177.122 176.600 0.021 0.000 1.187 85 E CA -0.156 56.253 56.400 0.016 0.000 1.229 85 E CB 0.237 29.946 29.700 0.015 0.000 1.131 85 E HN 0.241 nan 8.360 nan 0.000 0.478 86 K N 0.697 121.108 120.400 0.019 0.000 3.173 86 K HA 0.101 4.421 4.320 0.000 0.000 0.255 86 K C 1.269 177.882 176.600 0.021 0.000 1.235 86 K CA -0.225 56.076 56.287 0.023 0.000 1.250 86 K CB 0.147 32.660 32.500 0.022 0.000 1.382 86 K HN 0.350 nan 8.250 nan 0.000 0.421 87 G N 1.706 110.517 108.800 0.018 0.000 2.743 87 G HA2 -0.253 3.707 3.960 0.000 0.000 0.222 87 G HA3 -0.253 3.707 3.960 0.000 0.000 0.222 87 G C 0.759 175.665 174.900 0.011 0.000 1.085 87 G CA 0.912 46.018 45.100 0.010 0.000 0.716 87 G HN 0.679 nan 8.290 nan 0.000 0.604 88 A N -0.711 122.126 122.820 0.029 0.000 6.287 88 A HA -0.096 4.224 4.320 0.000 0.000 0.311 88 A C 0.478 178.104 177.584 0.070 0.000 1.942 88 A CA 1.634 53.703 52.037 0.054 0.000 0.855 88 A CB -1.257 17.769 19.000 0.044 0.000 1.191 88 A HN 2.077 nan 8.150 nan 0.000 0.418 89 H N -0.333 118.739 119.070 0.003 0.000 2.496 89 H HA 0.790 5.346 4.556 -0.000 0.000 0.342 89 H C 0.499 175.828 175.328 0.001 0.000 1.170 89 H CA 0.026 56.075 56.048 0.002 0.000 1.274 89 H CB 1.556 31.319 29.762 0.002 0.000 1.538 89 H HN 0.946 nan 8.280 nan 0.000 0.542 90 K N 0.833 121.037 120.400 -0.327 0.000 2.939 90 K HA -0.087 4.233 4.320 0.000 0.000 0.353 90 K C -1.555 174.984 176.600 -0.103 0.000 0.756 90 K CA 0.866 56.959 56.287 -0.323 0.000 1.488 90 K CB -1.689 30.580 32.500 -0.385 0.000 1.097 90 K HN 0.679 nan 8.250 nan 0.000 0.607 91 P HA 0.205 nan 4.420 nan 0.000 0.224 91 P C 0.313 177.560 177.300 -0.089 0.000 1.157 91 P CA 1.560 64.628 63.100 -0.054 0.000 0.799 91 P CB 0.423 32.115 31.700 -0.013 0.000 0.809 92 G N 0.398 109.149 108.800 -0.082 0.000 2.400 92 G HA2 0.026 3.986 3.960 0.000 0.000 0.199 92 G HA3 0.026 3.986 3.960 0.000 0.000 0.199 92 G C -0.483 174.388 174.900 -0.048 0.000 1.383 92 G CA -0.861 44.194 45.100 -0.075 0.000 1.117 92 G HN 0.068 nan 8.290 nan 0.000 0.621 93 R N 0.997 121.469 120.500 -0.046 0.000 2.700 93 R HA 0.197 4.537 4.340 0.000 0.000 0.377 93 R C 1.172 177.453 176.300 -0.031 0.000 1.130 93 R CA 0.321 56.401 56.100 -0.034 0.000 1.055 93 R CB 0.544 30.826 30.300 -0.031 0.000 1.387 93 R HN 0.743 nan 8.270 nan 0.000 0.580 94 E N 1.012 121.192 120.200 -0.034 0.000 2.562 94 E HA 0.036 4.386 4.350 0.000 0.000 0.214 94 E C -0.695 175.891 176.600 -0.024 0.000 0.979 94 E CA -0.389 55.994 56.400 -0.029 0.000 1.002 94 E CB 0.266 29.945 29.700 -0.036 0.000 1.048 94 E HN 0.050 nan 8.360 nan 0.000 0.488 95 K N 1.084 121.469 120.400 -0.024 0.000 4.868 95 K HA -0.160 4.160 4.320 0.000 0.000 0.324 95 K C 0.992 177.583 176.600 -0.015 0.000 0.971 95 K CA 0.476 56.752 56.287 -0.018 0.000 1.034 95 K CB -2.451 30.040 32.500 -0.015 0.000 1.672 95 K HN 0.148 nan 8.250 nan 0.000 0.426 96 V N -0.744 119.160 119.914 -0.017 0.000 2.428 96 V HA -0.224 3.896 4.120 0.000 0.000 0.255 96 V C 1.205 177.296 176.094 -0.004 0.000 1.080 96 V CA 1.691 63.985 62.300 -0.011 0.000 1.083 96 V CB -0.776 31.042 31.823 -0.008 0.000 0.665 96 V HN 0.857 nan 8.190 nan 0.000 0.461 97 G N 0.041 108.838 108.800 -0.004 0.000 2.718 97 G HA2 0.663 4.623 3.960 0.000 0.000 0.295 97 G HA3 0.663 4.623 3.960 0.000 0.000 0.295 97 G C -1.240 173.659 174.900 -0.001 0.000 1.421 97 G CA -0.732 44.368 45.100 0.000 0.000 0.902 97 G HN 0.480 nan 8.290 nan 0.000 0.501 98 R N 1.852 122.353 120.500 0.002 0.000 2.539 98 R HA 0.387 4.727 4.340 0.000 0.000 0.295 98 R C -0.685 175.622 176.300 0.012 0.000 1.138 98 R CA -0.580 55.521 56.100 0.001 0.000 0.936 98 R CB 0.240 30.539 30.300 -0.002 0.000 1.182 98 R HN 0.690 nan 8.270 nan 0.000 0.459 99 I N 0.376 120.956 120.570 0.017 0.000 4.411 99 I HA 0.628 4.798 4.170 0.000 0.000 0.208 99 I C -0.212 175.943 176.117 0.063 0.000 1.580 99 I CA -0.941 60.381 61.300 0.036 0.000 0.988 99 I CB 0.768 38.791 38.000 0.037 0.000 1.771 99 I HN 0.539 nan 8.210 nan 0.000 0.768 100 T N -2.047 112.572 114.554 0.109 0.000 2.868 100 T HA 0.241 4.591 4.350 0.000 0.000 0.306 100 T C -0.542 174.346 174.700 0.314 0.000 1.224 100 T CA -0.539 61.700 62.100 0.232 0.000 1.012 100 T CB 1.090 70.090 68.868 0.219 0.000 1.221 100 T HN 0.711 nan 8.240 nan 0.000 0.499 101 W N 0.794 122.085 121.300 -0.016 0.000 3.315 101 W HA 0.250 4.910 4.660 -0.000 0.000 0.263 101 W C 0.878 177.384 176.519 -0.021 0.000 1.336 101 W CA -0.845 56.488 57.345 -0.019 0.000 1.544 101 W CB -1.861 27.588 29.460 -0.017 0.000 1.068 101 W HN 1.054 nan 8.180 nan 0.000 0.741 102 E N 1.782 122.077 120.200 0.159 0.000 1.964 102 E HA -0.231 4.119 4.350 0.000 0.000 0.203 102 E C 2.093 178.705 176.600 0.021 0.000 0.952 102 E CA 2.131 58.550 56.400 0.032 0.000 0.892 102 E CB -0.446 29.279 29.700 0.042 0.000 0.831 102 E HN 0.155 nan 8.360 nan 0.000 0.548 103 Q N 0.177 119.991 119.800 0.023 0.000 2.297 103 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 103 Q C 2.373 178.375 176.000 0.003 0.000 0.981 103 Q CA 1.032 56.836 55.803 0.003 0.000 0.876 103 Q CB -0.319 28.419 28.738 0.001 0.000 0.921 103 Q HN 0.264 nan 8.270 nan 0.000 0.446 104 V N 1.946 121.886 119.914 0.042 0.000 2.246 104 V HA -0.322 3.798 4.120 0.000 0.000 0.237 104 V C 2.351 178.470 176.094 0.041 0.000 1.025 104 V CA 2.335 64.668 62.300 0.055 0.000 0.993 104 V CB -1.062 30.843 31.823 0.136 0.000 0.642 104 V HN 0.339 nan 8.190 nan 0.000 0.466 105 L N -0.398 120.879 121.223 0.091 0.000 1.925 105 L HA -0.075 4.265 4.340 0.000 0.000 0.215 105 L C 2.223 179.106 176.870 0.022 0.000 1.082 105 L CA 2.059 56.945 54.840 0.078 0.000 0.764 105 L CB -1.785 40.359 42.059 0.141 0.000 0.887 105 L HN 0.349 nan 8.230 nan 0.000 0.432 106 E N -0.189 120.014 120.200 0.005 0.000 2.455 106 E HA -0.209 4.141 4.350 0.000 0.000 0.202 106 E C 2.089 178.677 176.600 -0.020 0.000 1.045 106 E CA 0.781 57.174 56.400 -0.012 0.000 0.872 106 E CB -0.255 29.428 29.700 -0.027 0.000 0.792 106 E HN 0.632 nan 8.360 nan 0.000 0.542 107 I N 0.614 121.168 120.570 -0.026 0.000 2.069 107 I HA -0.259 3.911 4.170 0.000 0.000 0.237 107 I C 1.164 177.240 176.117 -0.067 0.000 1.053 107 I CA 1.566 62.834 61.300 -0.054 0.000 1.311 107 I CB -0.051 37.905 38.000 -0.073 0.000 1.030 107 I HN -0.001 nan 8.210 nan 0.000 0.398 108 A N 1.183 123.965 122.820 -0.063 0.000 3.157 108 A HA 0.147 4.467 4.320 0.000 0.000 0.276 108 A C 1.277 178.850 177.584 -0.017 0.000 1.524 108 A CA -0.399 51.605 52.037 -0.054 0.000 1.236 108 A CB -0.296 18.666 19.000 -0.062 0.000 1.173 108 A HN 0.587 nan 8.150 nan 0.000 0.595 109 K N 0.411 120.804 120.400 -0.012 0.000 2.266 109 K HA -0.028 4.292 4.320 0.000 0.000 0.209 109 K C 0.916 177.519 176.600 0.004 0.000 1.065 109 K CA 0.658 56.944 56.287 -0.001 0.000 0.946 109 K CB -0.282 32.214 32.500 -0.005 0.000 1.069 109 K HN 0.544 nan 8.250 nan 0.000 0.472 110 Q N 2.522 122.325 119.800 0.005 0.000 2.185 110 Q HA -0.005 4.335 4.340 0.000 0.000 0.179 110 Q C -0.495 175.518 176.000 0.023 0.000 0.810 110 Q CA 0.263 56.075 55.803 0.015 0.000 1.021 110 Q CB -0.286 28.464 28.738 0.019 0.000 1.244 110 Q HN 0.207 nan 8.270 nan 0.000 0.404 111 K N -0.455 119.956 120.400 0.019 0.000 3.506 111 K HA 0.089 4.409 4.320 0.000 0.000 0.154 111 K C -0.183 176.428 176.600 0.019 0.000 0.966 111 K CA -0.307 55.994 56.287 0.024 0.000 0.896 111 K CB -0.768 31.750 32.500 0.029 0.000 0.679 111 K HN 0.102 nan 8.250 nan 0.000 0.422 112 M N 1.564 121.174 119.600 0.017 0.000 2.159 112 M HA 0.035 4.515 4.480 0.000 0.000 0.263 112 M C -1.248 175.062 176.300 0.017 0.000 1.063 112 M CA 0.676 55.986 55.300 0.016 0.000 1.110 112 M CB -1.590 31.019 32.600 0.014 0.000 1.374 112 M HN 0.089 nan 8.290 nan 0.000 0.411 113 P HA -0.232 nan 4.420 nan 0.000 0.256 113 P C -0.723 176.588 177.300 0.018 0.000 0.769 113 P CA 2.620 65.733 63.100 0.021 0.000 1.071 113 P CB -0.243 31.472 31.700 0.025 0.000 0.817 114 D N -5.477 114.934 120.400 0.018 0.000 2.910 114 D HA 0.026 4.666 4.640 0.000 0.000 0.242 114 D C 0.185 176.494 176.300 0.015 0.000 0.929 114 D CA -0.259 53.750 54.000 0.016 0.000 0.871 114 D CB -0.567 40.241 40.800 0.014 0.000 3.528 114 D HN 0.201 nan 8.370 nan 0.000 0.484 115 L N -1.483 119.747 121.223 0.013 0.000 2.249 115 L HA 0.560 4.900 4.340 0.000 0.000 0.207 115 L C 0.782 177.659 176.870 0.010 0.000 1.090 115 L CA 0.961 55.808 54.840 0.011 0.000 0.802 115 L CB -0.293 41.772 42.059 0.009 0.000 0.947 115 L HN 0.625 nan 8.230 nan 0.000 0.453 116 N N -0.092 118.614 118.700 0.010 0.000 3.902 116 N HA -0.033 4.707 4.740 0.000 0.000 0.106 116 N C -1.205 174.310 175.510 0.009 0.000 0.830 116 N CA 0.868 53.923 53.050 0.010 0.000 3.172 116 N CB -0.645 37.847 38.487 0.008 0.000 1.273 116 N HN 0.534 nan 8.380 nan 0.000 0.808 117 T N -2.389 112.171 114.554 0.010 0.000 4.158 117 T HA 0.087 4.437 4.350 0.000 0.000 0.284 117 T C 0.217 174.924 174.700 0.012 0.000 0.649 117 T CA -0.375 61.731 62.100 0.010 0.000 0.927 117 T CB 0.571 69.445 68.868 0.009 0.000 1.172 117 T HN -0.038 nan 8.240 nan 0.000 0.479 118 T N 1.074 115.636 114.554 0.012 0.000 3.040 118 T HA 0.111 4.461 4.350 0.000 0.000 0.250 118 T C 0.541 175.249 174.700 0.014 0.000 1.058 118 T CA 0.131 62.239 62.100 0.013 0.000 0.988 118 T CB -0.207 68.669 68.868 0.013 0.000 0.993 118 T HN 0.775 nan 8.240 nan 0.000 0.519 119 D N 2.618 123.026 120.400 0.014 0.000 2.434 119 D HA -0.043 4.597 4.640 0.000 0.000 0.252 119 D C 0.042 176.353 176.300 0.018 0.000 1.185 119 D CA -0.370 53.639 54.000 0.015 0.000 0.886 119 D CB 0.410 41.219 40.800 0.014 0.000 1.148 119 D HN 0.086 nan 8.370 nan 0.000 0.483 120 L N 4.345 125.578 121.223 0.018 0.000 2.559 120 L HA 0.019 4.359 4.340 0.000 0.000 0.274 120 L C 0.871 177.758 176.870 0.029 0.000 1.205 120 L CA 0.975 55.828 54.840 0.022 0.000 0.907 120 L CB -0.123 41.946 42.059 0.017 0.000 1.153 120 L HN 0.722 nan 8.230 nan 0.000 0.490 121 E N 2.306 122.530 120.200 0.039 0.000 4.111 121 E HA -0.121 4.229 4.350 0.000 0.000 0.359 121 E C -0.342 176.280 176.600 0.036 0.000 0.715 121 E CA 0.773 57.203 56.400 0.050 0.000 1.430 121 E CB -1.237 28.490 29.700 0.045 0.000 1.734 121 E HN 0.820 nan 8.360 nan 0.000 0.364 122 A N -0.115 122.723 122.820 0.030 0.000 1.714 122 A HA 0.668 4.988 4.320 0.000 0.000 0.158 122 A C 1.573 179.168 177.584 0.019 0.000 1.763 122 A CA 0.757 52.806 52.037 0.021 0.000 1.419 122 A CB -0.877 18.133 19.000 0.017 0.000 1.113 122 A HN 0.463 nan 8.150 nan 0.000 0.895 123 A N 0.430 123.260 122.820 0.018 0.000 2.259 123 A HA 0.485 4.805 4.320 0.000 0.000 0.212 123 A C 1.250 178.843 177.584 0.016 0.000 1.178 123 A CA 1.321 53.367 52.037 0.015 0.000 0.734 123 A CB -1.295 17.714 19.000 0.014 0.000 0.774 123 A HN 1.384 nan 8.150 nan 0.000 0.481 124 A N -1.980 120.855 122.820 0.025 0.000 2.249 124 A HA 0.613 4.933 4.320 0.000 0.000 0.281 124 A C 1.452 179.050 177.584 0.024 0.000 1.127 124 A CA 0.092 52.151 52.037 0.036 0.000 0.833 124 A CB 0.253 19.292 19.000 0.065 0.000 1.140 124 A HN 0.371 nan 8.150 nan 0.000 0.502 125 R N -2.006 118.507 120.500 0.022 0.000 2.036 125 R HA -0.339 4.001 4.340 0.000 0.000 0.114 125 R C 1.641 177.936 176.300 -0.009 0.000 0.935 125 R CA 2.449 58.544 56.100 -0.008 0.000 1.706 125 R CB -2.247 28.042 30.300 -0.018 0.000 0.434 125 R HN 0.858 nan 8.270 nan 0.000 0.665 126 M N -0.286 119.311 119.600 -0.005 0.000 4.020 126 M HA -0.333 4.147 4.480 0.000 0.000 0.289 126 M C 2.171 178.468 176.300 -0.006 0.000 0.774 126 M CA 3.087 58.384 55.300 -0.004 0.000 0.934 126 M CB -0.926 31.676 32.600 0.002 0.000 1.503 126 M HN 0.445 nan 8.290 nan 0.000 0.624 127 I N -0.169 120.398 120.570 -0.004 0.000 2.290 127 I HA -0.309 3.861 4.170 0.000 0.000 0.253 127 I C 2.471 178.582 176.117 -0.011 0.000 1.112 127 I CA 1.921 63.217 61.300 -0.007 0.000 1.377 127 I CB -1.594 36.397 38.000 -0.015 0.000 1.060 127 I HN 0.494 nan 8.210 nan 0.000 0.428 128 A N 0.329 123.140 122.820 -0.014 0.000 2.024 128 A HA -0.118 4.202 4.320 0.000 0.000 0.220 128 A C 2.494 180.064 177.584 -0.023 0.000 1.164 128 A CA 1.611 53.634 52.037 -0.023 0.000 0.643 128 A CB -1.426 17.552 19.000 -0.038 0.000 0.806 128 A HN 0.459 nan 8.150 nan 0.000 0.451 129 G N -1.281 107.508 108.800 -0.018 0.000 2.527 129 G HA2 -0.041 3.919 3.960 0.000 0.000 0.219 129 G HA3 -0.041 3.919 3.960 0.000 0.000 0.219 129 G C 1.510 176.404 174.900 -0.011 0.000 1.117 129 G CA 1.316 46.407 45.100 -0.016 0.000 0.759 129 G HN 0.498 nan 8.290 nan 0.000 0.556 130 S N -0.462 115.233 115.700 -0.008 0.000 2.755 130 S HA 0.465 4.935 4.470 0.000 0.000 0.165 130 S C 2.663 177.261 174.600 -0.004 0.000 0.723 130 S CA 0.576 58.775 58.200 -0.002 0.000 0.867 130 S CB -0.514 62.689 63.200 0.005 0.000 0.740 130 S HN 0.419 nan 8.310 nan 0.000 0.568 131 A N 2.980 125.798 122.820 -0.002 0.000 1.870 131 A HA -0.253 4.067 4.320 0.000 0.000 0.219 131 A C 2.119 179.697 177.584 -0.010 0.000 1.224 131 A CA 2.280 54.315 52.037 -0.003 0.000 0.650 131 A CB -1.096 17.903 19.000 -0.003 0.000 0.836 131 A HN 0.505 nan 8.150 nan 0.000 0.454 132 R N -0.165 120.325 120.500 -0.017 0.000 2.103 132 R HA -0.162 4.178 4.340 0.000 0.000 0.234 132 R C 2.276 178.560 176.300 -0.027 0.000 1.132 132 R CA 2.248 58.332 56.100 -0.027 0.000 0.925 132 R CB -1.143 29.133 30.300 -0.041 0.000 0.842 132 R HN 0.434 nan 8.270 nan 0.000 0.430 133 S N 0.271 115.955 115.700 -0.026 0.000 2.512 133 S HA -0.176 4.294 4.470 0.000 0.000 0.253 133 S C 0.842 175.431 174.600 -0.019 0.000 0.984 133 S CA 0.736 58.922 58.200 -0.023 0.000 0.962 133 S CB -0.348 62.840 63.200 -0.019 0.000 0.747 133 S HN 0.300 nan 8.310 nan 0.000 0.525 134 M N 1.674 121.264 119.600 -0.016 0.000 2.135 134 M HA 0.424 4.904 4.480 0.000 0.000 0.345 134 M C 0.607 176.896 176.300 -0.019 0.000 1.340 134 M CA -0.038 55.254 55.300 -0.014 0.000 1.162 134 M CB -0.127 32.468 32.600 -0.009 0.000 1.570 134 M HN 0.129 nan 8.290 nan 0.000 0.454 135 G N 4.467 113.255 108.800 -0.020 0.000 2.376 135 G HA2 0.034 3.994 3.960 0.000 0.000 0.226 135 G HA3 0.034 3.994 3.960 0.000 0.000 0.226 135 G C 0.585 175.470 174.900 -0.025 0.000 0.268 135 G CA 0.877 45.963 45.100 -0.024 0.000 1.066 135 G HN 2.217 nan 8.290 nan 0.000 0.474 136 V N -2.019 117.880 119.914 -0.025 0.000 0.417 136 V HA -0.134 3.986 4.120 0.000 0.000 0.092 136 V C 0.139 176.215 176.094 -0.029 0.000 2.639 136 V CA 1.593 63.878 62.300 -0.025 0.000 3.762 136 V CB -1.657 30.153 31.823 -0.023 0.000 1.026 136 V HN 2.528 nan 8.190 nan 0.000 1.079 137 E N -1.050 119.132 120.200 -0.030 0.000 8.364 137 E HA 0.032 4.382 4.350 0.000 0.000 0.471 137 E C -0.055 176.520 176.600 -0.041 0.000 1.001 137 E CA 0.944 57.321 56.400 -0.039 0.000 1.790 137 E CB -1.053 28.619 29.700 -0.046 0.000 0.993 137 E HN 1.173 nan 8.360 nan 0.000 0.262 138 V N 0.628 120.510 119.914 -0.052 0.000 3.613 138 V HA 0.718 4.838 4.120 0.000 0.000 0.181 138 V C 0.845 176.885 176.094 -0.090 0.000 1.225 138 V CA 0.551 62.819 62.300 -0.054 0.000 1.450 138 V CB 0.323 32.120 31.823 -0.044 0.000 1.447 138 V HN 0.731 nan 8.190 nan 0.000 0.460 139 V N -1.552 118.270 119.914 -0.154 0.000 2.264 139 V HA 0.367 4.487 4.120 0.000 0.000 0.304 139 V C -0.624 175.205 176.094 -0.443 0.000 1.719 139 V CA -0.250 61.898 62.300 -0.254 0.000 0.765 139 V CB 0.291 32.019 31.823 -0.158 0.000 1.246 139 V HN 0.967 nan 8.190 nan 0.000 0.315 140 G N 2.205 110.505 108.800 -0.833 0.000 2.416 140 G HA2 1.113 5.073 3.960 0.000 0.000 0.324 140 G HA3 1.113 5.073 3.960 0.000 0.000 0.324 140 G C -0.058 174.485 174.900 -0.594 0.000 1.194 140 G CA 0.462 44.531 45.100 -1.717 0.000 0.922 140 G HN 2.244 nan 8.290 nan 0.000 0.467 141 A N 2.976 125.819 122.820 0.038 0.000 5.135 141 A HA 0.575 4.895 4.320 0.000 0.000 0.139 141 A C -2.614 175.054 177.584 0.140 0.000 1.111 141 A CA -0.560 51.518 52.037 0.068 0.000 1.215 141 A CB -0.708 18.256 19.000 -0.060 0.000 1.926 141 A HN 0.607 nan 8.150 nan 0.000 0.927 142 P HA 0.468 nan 4.420 nan 0.000 0.249 142 P C -1.171 176.138 177.300 0.014 0.000 1.737 142 P CA 0.209 63.322 63.100 0.022 0.000 1.128 142 P CB -0.066 31.647 31.700 0.022 0.000 1.942 143 E N 0.123 120.322 120.200 -0.003 0.000 6.659 143 E HA -0.176 4.174 4.350 0.000 0.000 0.432 143 E C 1.242 177.855 176.600 0.022 0.000 0.432 143 E CA 0.408 56.805 56.400 -0.006 0.000 0.837 143 E CB -0.419 29.267 29.700 -0.023 0.000 0.863 143 E HN 0.186 nan 8.360 nan 0.000 0.345 144 V N 3.411 123.346 119.914 0.035 0.000 2.241 144 V HA -0.349 3.771 4.120 0.000 0.000 0.256 144 V C 0.525 176.636 176.094 0.028 0.000 1.060 144 V CA 2.924 65.250 62.300 0.043 0.000 1.065 144 V CB -0.084 31.764 31.823 0.040 0.000 0.685 144 V HN 0.904 nan 8.190 nan 0.000 0.467 145 K N -0.559 119.851 120.400 0.017 0.000 5.333 145 K HA -0.071 4.249 4.320 0.000 0.000 0.821 145 K C -0.255 176.351 176.600 0.011 0.000 2.144 145 K CA 0.703 56.997 56.287 0.011 0.000 1.648 145 K CB -1.461 31.046 32.500 0.012 0.000 3.100 145 K HN 0.648 nan 8.250 nan 0.000 0.215 146 D N 1.159 121.563 120.400 0.007 0.000 1.685 146 D HA 0.434 5.074 4.640 0.000 0.000 0.313 146 D C 0.872 177.176 176.300 0.006 0.000 1.065 146 D CA 1.015 55.018 54.000 0.006 0.000 0.879 146 D CB -0.325 40.477 40.800 0.003 0.000 1.370 146 D HN 1.071 nan 8.370 nan 0.000 0.483 147 A N 0.000 122.823 122.820 0.005 0.000 2.254 147 A HA 0.000 4.320 4.320 0.000 0.000 0.244 147 A CA 0.000 52.040 52.037 0.005 0.000 0.836 147 A CB 0.000 19.003 19.000 0.006 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486