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 1q5r_1_F DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.589 177.584 0.008 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 E N -1.460 118.747 120.200 0.012 0.000 2.576 10 E HA 0.115 4.465 4.350 0.000 0.000 0.214 10 E C 0.012 176.625 176.600 0.022 0.000 0.859 10 E CA -0.224 56.184 56.400 0.015 0.000 1.399 10 E CB -0.109 29.600 29.700 0.016 0.000 1.374 10 E HN 0.201 nan 8.360 nan 0.000 0.718 11 Q N 1.241 121.056 119.800 0.026 0.000 3.041 11 Q HA 0.250 4.590 4.340 0.000 0.000 0.372 11 Q C 0.542 176.564 176.000 0.036 0.000 1.241 11 Q CA 0.037 55.863 55.803 0.038 0.000 1.010 11 Q CB 0.510 29.271 28.738 0.039 0.000 1.467 11 Q HN 0.391 nan 8.270 nan 0.000 0.462 12 I N -0.728 119.856 120.570 0.024 0.000 3.059 12 I HA -0.132 4.038 4.170 0.000 0.000 0.270 12 I C 1.784 177.911 176.117 0.017 0.000 1.238 12 I CA 0.592 61.896 61.300 0.008 0.000 1.478 12 I CB -0.194 37.796 38.000 -0.017 0.000 1.097 12 I HN 0.195 nan 8.210 nan 0.000 0.455 13 M N 0.146 119.779 119.600 0.056 0.000 2.213 13 M HA -0.130 4.350 4.480 0.000 0.000 0.263 13 M C 2.409 178.836 176.300 0.213 0.000 1.062 13 M CA 1.453 56.839 55.300 0.143 0.000 1.105 13 M CB -1.318 31.407 32.600 0.208 0.000 1.385 13 M HN 0.193 nan 8.290 nan 0.000 0.417 14 R N 0.959 121.542 120.500 0.137 0.000 2.081 14 R HA -0.147 4.193 4.340 0.000 0.000 0.235 14 R C 1.451 177.821 176.300 0.116 0.000 1.131 14 R CA 2.042 58.219 56.100 0.128 0.000 0.960 14 R CB -0.177 30.171 30.300 0.081 0.000 0.856 14 R HN 0.310 nan 8.270 nan 0.000 0.436 15 D N -0.337 120.108 120.400 0.076 0.000 2.077 15 D HA -0.119 4.521 4.640 0.000 0.000 0.196 15 D C 1.978 178.310 176.300 0.053 0.000 0.986 15 D CA 1.598 55.627 54.000 0.047 0.000 0.829 15 D CB -0.159 40.652 40.800 0.018 0.000 0.983 15 D HN 0.200 nan 8.370 nan 0.000 0.453 16 R N 0.497 121.015 120.500 0.031 0.000 2.119 16 R HA -0.158 4.182 4.340 0.000 0.000 0.246 16 R C 2.393 178.806 176.300 0.190 0.000 1.146 16 R CA 1.431 57.526 56.100 -0.008 0.000 0.962 16 R CB -0.623 29.500 30.300 -0.294 0.000 0.863 16 R HN 0.096 nan 8.270 nan 0.000 0.442 17 S N 0.549 116.491 115.700 0.403 0.000 2.359 17 S HA -0.186 4.284 4.470 0.000 0.000 0.224 17 S C 1.886 176.522 174.600 0.060 0.000 1.035 17 S CA 1.263 59.735 58.200 0.453 0.000 1.018 17 S CB -0.074 63.394 63.200 0.447 0.000 0.876 17 S HN 0.268 nan 8.310 nan 0.000 0.448 18 E N 0.753 120.992 120.200 0.066 0.000 2.077 18 E HA -0.119 4.231 4.350 0.000 0.000 0.193 18 E C 2.153 178.722 176.600 -0.052 0.000 0.989 18 E CA 1.000 57.401 56.400 0.001 0.000 0.800 18 E CB -0.529 29.186 29.700 0.025 0.000 0.746 18 E HN 0.564 nan 8.360 nan 0.000 0.452 19 L N 0.458 121.660 121.223 -0.035 0.000 2.043 19 L HA -0.241 4.099 4.340 0.000 0.000 0.212 19 L C 2.304 179.117 176.870 -0.095 0.000 1.075 19 L CA 1.737 56.551 54.840 -0.043 0.000 0.752 19 L CB -0.223 41.825 42.059 -0.018 0.000 0.891 19 L HN 0.056 nan 8.230 nan 0.000 0.432 20 A N -0.337 122.363 122.820 -0.200 0.000 1.854 20 A HA -0.214 4.106 4.320 0.000 0.000 0.214 20 A C 2.435 179.780 177.584 -0.399 0.000 1.192 20 A CA 1.422 53.240 52.037 -0.365 0.000 0.611 20 A CB -0.730 17.795 19.000 -0.791 0.000 0.832 20 A HN 0.446 nan 8.150 nan 0.000 0.442 21 R N 0.262 120.466 120.500 -0.494 0.000 2.117 21 R HA -0.190 4.150 4.340 0.000 0.000 0.243 21 R C 1.950 178.195 176.300 -0.091 0.000 1.143 21 R CA 2.076 58.046 56.100 -0.217 0.000 0.968 21 R CB -0.305 29.945 30.300 -0.085 0.000 0.863 21 R HN 0.563 nan 8.270 nan 0.000 0.444 22 K N -1.106 119.246 120.400 -0.080 0.000 2.103 22 K HA -0.041 4.279 4.320 0.000 0.000 0.204 22 K C 2.088 178.672 176.600 -0.027 0.000 1.052 22 K CA 1.154 57.420 56.287 -0.036 0.000 0.945 22 K CB -0.248 32.237 32.500 -0.026 0.000 0.722 22 K HN 0.340 nan 8.250 nan 0.000 0.443 23 G N 1.570 110.347 108.800 -0.038 0.000 2.418 23 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 23 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 23 G C 1.463 176.366 174.900 0.005 0.000 1.158 23 G CA 0.638 45.731 45.100 -0.011 0.000 0.771 23 G HN 0.149 nan 8.290 nan 0.000 0.545 24 I N 1.327 121.894 120.570 -0.005 0.000 2.676 24 I HA -0.018 4.152 4.170 0.000 0.000 0.259 24 I C 3.149 179.275 176.117 0.014 0.000 1.194 24 I CA 0.491 61.801 61.300 0.017 0.000 1.473 24 I CB -0.109 37.908 38.000 0.028 0.000 1.096 24 I HN 0.222 nan 8.210 nan 0.000 0.443 25 A N 2.124 124.947 122.820 0.005 0.000 1.865 25 A HA -0.174 4.146 4.320 0.000 0.000 0.217 25 A C 1.683 179.274 177.584 0.011 0.000 1.191 25 A CA 1.187 53.229 52.037 0.008 0.000 0.623 25 A CB -0.586 18.415 19.000 0.002 0.000 0.826 25 A HN 0.489 nan 8.150 nan 0.000 0.444 26 R N -1.627 118.879 120.500 0.011 0.000 2.652 26 R HA 0.491 4.831 4.340 0.000 0.000 0.272 26 R C 0.574 176.886 176.300 0.020 0.000 1.162 26 R CA -0.150 55.958 56.100 0.014 0.000 1.199 26 R CB -0.288 30.020 30.300 0.013 0.000 1.166 26 R HN 1.336 nan 8.270 nan 0.000 0.597 27 G N 0.271 109.085 108.800 0.022 0.000 2.728 27 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 27 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 27 G C -0.578 174.336 174.900 0.023 0.000 1.337 27 G CA -0.570 44.548 45.100 0.030 0.000 0.861 27 G HN 0.624 nan 8.290 nan 0.000 0.597 28 R N 0.077 120.591 120.500 0.024 0.000 3.157 28 R HA 0.413 4.753 4.340 0.000 0.000 0.290 28 R C 0.923 177.228 176.300 0.009 0.000 1.050 28 R CA 0.694 56.804 56.100 0.017 0.000 1.189 28 R CB -0.587 29.726 30.300 0.021 0.000 1.179 28 R HN 0.781 nan 8.270 nan 0.000 0.536 29 S N -1.304 114.399 115.700 0.005 0.000 2.709 29 S HA 0.711 5.181 4.470 0.000 0.000 0.302 29 S C -0.730 173.870 174.600 -0.001 0.000 1.127 29 S CA -0.837 57.361 58.200 -0.002 0.000 0.905 29 S CB 2.279 65.478 63.200 -0.000 0.000 1.151 29 S HN 0.275 nan 8.310 nan 0.000 0.510 30 V N 1.175 121.086 119.914 -0.005 0.000 2.888 30 V HA 0.605 4.725 4.120 0.000 0.000 0.309 30 V C -1.283 174.815 176.094 0.007 0.000 1.114 30 V CA -0.644 61.661 62.300 0.007 0.000 0.940 30 V CB 2.062 33.885 31.823 -0.000 0.000 1.021 30 V HN 0.667 nan 8.190 nan 0.000 0.426 31 V N 3.929 123.849 119.914 0.010 0.000 2.531 31 V HA 0.621 4.741 4.120 0.000 0.000 0.301 31 V C -0.646 175.425 176.094 -0.038 0.000 1.034 31 V CA -0.589 61.706 62.300 -0.007 0.000 0.865 31 V CB 1.966 33.771 31.823 -0.031 0.000 0.995 31 V HN 0.606 nan 8.190 nan 0.000 0.424 32 V N 6.380 126.255 119.914 -0.065 0.000 2.487 32 V HA 0.732 4.852 4.120 0.000 0.000 0.298 32 V C -0.529 175.505 176.094 -0.100 0.000 1.028 32 V CA -0.533 61.639 62.300 -0.212 0.000 0.860 32 V CB 1.552 33.206 31.823 -0.281 0.000 0.991 32 V HN 0.819 nan 8.190 nan 0.000 0.427 33 L N 1.948 123.114 121.223 -0.096 0.000 2.409 33 L HA 0.876 5.216 4.340 0.000 0.000 0.255 33 L C -0.262 176.704 176.870 0.160 0.000 1.027 33 L CA -0.470 54.405 54.840 0.057 0.000 0.834 33 L CB 1.905 44.036 42.059 0.122 0.000 1.426 33 L HN 0.373 nan 8.230 nan 0.000 0.411 34 T N 1.915 116.623 114.554 0.256 0.000 2.882 34 T HA 0.798 5.148 4.350 0.000 0.000 0.287 34 T C -0.669 174.346 174.700 0.525 0.000 0.992 34 T CA 0.155 62.452 62.100 0.327 0.000 1.076 34 T CB 0.671 69.703 68.868 0.275 0.000 0.961 34 T HN 0.681 nan 8.240 nan 0.000 0.490 35 F N -0.180 119.838 119.950 0.112 0.000 3.052 35 F HA 0.558 5.085 4.527 0.000 0.000 0.323 35 F C 1.062 176.882 175.800 0.033 0.000 1.178 35 F CA -1.473 56.564 58.000 0.061 0.000 0.892 35 F CB 0.803 39.824 39.000 0.036 0.000 1.416 35 F HN 0.437 nan 8.300 nan 0.000 0.488 36 R N 0.524 121.047 120.500 0.038 0.000 2.136 36 R HA -0.191 4.149 4.340 0.000 0.000 0.242 36 R C 1.038 177.128 176.300 -0.350 0.000 1.131 36 R CA 2.936 58.979 56.100 -0.095 0.000 0.937 36 R CB -0.757 29.588 30.300 0.076 0.000 0.863 36 R HN 0.802 nan 8.270 nan 0.000 0.435 37 D N -1.618 118.373 120.400 -0.682 0.000 2.183 37 D HA 0.037 4.677 4.640 0.000 0.000 0.203 37 D C 1.202 177.115 176.300 -0.645 0.000 0.969 37 D CA 1.591 55.251 54.000 -0.567 0.000 0.842 37 D CB 0.492 41.122 40.800 -0.284 0.000 0.957 37 D HN 0.592 nan 8.370 nan 0.000 0.484 38 G N -0.979 107.149 108.800 -1.119 0.000 2.229 38 G HA2 0.134 4.094 3.960 0.000 0.000 0.089 38 G HA3 0.134 4.094 3.960 0.000 0.000 0.089 38 G C -1.280 173.425 174.900 -0.326 0.000 0.832 38 G CA -0.023 44.776 45.100 -0.501 0.000 1.234 38 G HN 0.065 nan 8.290 nan 0.000 0.466 39 V N 1.256 121.167 119.914 -0.006 0.000 2.686 39 V HA 0.717 4.837 4.120 0.000 0.000 0.306 39 V C -1.076 175.217 176.094 0.330 0.000 1.065 39 V CA -0.547 61.859 62.300 0.176 0.000 0.894 39 V CB 1.782 33.640 31.823 0.058 0.000 1.004 39 V HN 0.749 nan 8.190 nan 0.000 0.424 40 L N 4.554 125.904 121.223 0.212 0.000 2.317 40 L HA 0.727 5.067 4.340 0.000 0.000 0.281 40 L C -1.277 175.452 176.870 -0.234 0.000 1.024 40 L CA 0.103 54.975 54.840 0.052 0.000 0.810 40 L CB 1.296 43.259 42.059 -0.160 0.000 1.240 40 L HN 0.493 nan 8.230 nan 0.000 0.427 41 F N 4.968 124.949 119.950 0.052 0.000 2.382 41 F HA 0.542 5.069 4.527 0.000 0.000 0.361 41 F C -0.408 175.407 175.800 0.025 0.000 1.109 41 F CA -0.680 57.351 58.000 0.052 0.000 1.031 41 F CB 1.665 40.716 39.000 0.084 0.000 1.234 41 F HN 0.071 nan 8.300 nan 0.000 0.445 42 V N 3.300 123.289 119.914 0.124 0.000 2.407 42 V HA 0.851 4.971 4.120 0.000 0.000 0.291 42 V C -0.342 175.800 176.094 0.080 0.000 1.018 42 V CA -0.750 61.598 62.300 0.079 0.000 0.842 42 V CB 1.279 33.108 31.823 0.011 0.000 0.996 42 V HN 0.807 nan 8.190 nan 0.000 0.426 43 A N 3.531 126.407 122.820 0.093 0.000 2.422 43 A HA 0.739 5.059 4.320 0.000 0.000 0.302 43 A C -0.466 177.154 177.584 0.059 0.000 1.041 43 A CA -0.707 51.375 52.037 0.074 0.000 0.708 43 A CB 1.135 20.194 19.000 0.098 0.000 1.257 43 A HN 0.780 nan 8.150 nan 0.000 0.414 44 E N 1.827 122.050 120.200 0.038 0.000 2.328 44 E HA 0.205 4.555 4.350 0.000 0.000 0.265 44 E C -0.663 175.961 176.600 0.040 0.000 1.057 44 E CA 0.110 56.529 56.400 0.031 0.000 0.916 44 E CB 0.412 30.123 29.700 0.019 0.000 0.993 44 E HN 0.450 nan 8.360 nan 0.000 0.446 45 N N 4.519 123.243 118.700 0.039 0.000 2.616 45 N HA 0.099 4.839 4.740 0.000 0.000 0.281 45 N C -2.366 173.154 175.510 0.017 0.000 1.145 45 N CA -1.518 51.553 53.050 0.036 0.000 0.919 45 N CB 1.538 40.062 38.487 0.062 0.000 1.509 45 N HN 0.151 nan 8.380 nan 0.000 0.537 46 P HA -0.030 nan 4.420 nan 0.000 0.222 46 P C 0.659 177.946 177.300 -0.022 0.000 1.153 46 P CA 0.481 63.576 63.100 -0.008 0.000 0.798 46 P CB 0.513 32.206 31.700 -0.012 0.000 0.796 47 S N -0.290 115.383 115.700 -0.044 0.000 2.614 47 S HA 0.253 4.723 4.470 0.000 0.000 0.265 47 S C 1.070 175.616 174.600 -0.089 0.000 1.303 47 S CA 0.303 58.456 58.200 -0.079 0.000 1.000 47 S CB 0.229 63.352 63.200 -0.128 0.000 0.935 47 S HN 0.216 nan 8.310 nan 0.000 0.551 48 T N 0.355 114.846 114.554 -0.104 0.000 3.016 48 T HA 0.430 4.780 4.350 0.000 0.000 0.271 48 T C 1.259 175.862 174.700 -0.162 0.000 0.968 48 T CA 0.188 62.236 62.100 -0.087 0.000 0.891 48 T CB 0.145 69.008 68.868 -0.009 0.000 1.149 48 T HN 0.552 nan 8.240 nan 0.000 0.524 49 A N 1.628 124.329 122.820 -0.197 0.000 1.901 49 A HA 0.578 4.898 4.320 0.000 0.000 0.210 49 A C 0.829 178.227 177.584 -0.311 0.000 1.208 49 A CA 0.163 52.103 52.037 -0.162 0.000 0.644 49 A CB -0.220 18.726 19.000 -0.091 0.000 0.863 49 A HN 0.467 nan 8.150 nan 0.000 0.454 50 L N 0.737 121.747 121.223 -0.355 0.000 2.357 50 L HA 0.460 4.800 4.340 0.000 0.000 0.273 50 L C -0.176 176.461 176.870 -0.389 0.000 1.080 50 L CA -0.729 53.935 54.840 -0.293 0.000 0.803 50 L CB 0.756 42.561 42.059 -0.423 0.000 1.174 50 L HN 0.371 nan 8.230 nan 0.000 0.443 51 H N 0.958 120.184 119.070 0.261 0.000 2.855 51 H HA 0.410 4.966 4.556 0.000 0.000 0.363 51 H C -0.584 175.015 175.328 0.453 0.000 1.185 51 H CA -0.771 55.448 56.048 0.286 0.000 1.174 51 H CB 2.622 32.520 29.762 0.227 0.000 1.857 51 H HN 0.523 nan 8.280 nan 0.000 0.565 52 K N 0.279 120.963 120.400 0.473 0.000 2.481 52 K HA 0.279 4.599 4.320 0.000 0.000 0.210 52 K C -0.387 176.379 176.600 0.275 0.000 1.161 52 K CA 0.199 56.695 56.287 0.348 0.000 1.023 52 K CB 1.530 34.105 32.500 0.124 0.000 0.971 52 K HN 0.081 nan 8.250 nan 0.000 0.577 53 V N 0.788 120.881 119.914 0.299 0.000 2.735 53 V HA 0.504 4.624 4.120 0.000 0.000 0.310 53 V C -0.589 175.615 176.094 0.184 0.000 1.061 53 V CA -0.791 61.631 62.300 0.203 0.000 0.913 53 V CB 1.757 33.660 31.823 0.134 0.000 1.005 53 V HN 0.127 nan 8.190 nan 0.000 0.428 54 S N 2.195 117.941 115.700 0.077 0.000 2.588 54 S HA 0.441 4.911 4.470 0.000 0.000 0.269 54 S C -1.143 173.019 174.600 -0.730 0.000 1.157 54 S CA -0.684 57.361 58.200 -0.259 0.000 0.824 54 S CB 1.885 65.000 63.200 -0.141 0.000 1.126 54 S HN 0.949 nan 8.310 nan 0.000 0.464 55 E N 2.375 121.783 120.200 -1.320 0.000 2.344 55 E HA 0.253 4.603 4.350 0.000 0.000 0.270 55 E C 0.211 176.586 176.600 -0.375 0.000 1.021 55 E CA -0.325 55.382 56.400 -1.155 0.000 0.887 55 E CB 0.589 29.694 29.700 -0.992 0.000 0.997 55 E HN 0.665 nan 8.360 nan 0.000 0.429 56 L N 4.256 125.417 121.223 -0.104 0.000 2.269 56 L HA 0.142 4.482 4.340 0.000 0.000 0.200 56 L C 0.236 177.210 176.870 0.173 0.000 1.069 56 L CA 0.457 55.338 54.840 0.069 0.000 0.804 56 L CB 0.249 42.433 42.059 0.209 0.000 0.987 56 L HN 0.684 nan 8.230 nan 0.000 0.468 57 Y N -1.488 118.815 120.300 0.005 0.000 3.129 57 Y HA 0.118 4.668 4.550 0.000 0.000 0.266 57 Y C 0.625 176.551 175.900 0.043 0.000 2.052 57 Y CA -0.658 57.454 58.100 0.019 0.000 1.035 57 Y CB 0.081 38.567 38.460 0.043 0.000 2.140 57 Y HN -0.161 nan 8.280 nan 0.000 0.420 58 D N -0.067 120.211 120.400 -0.204 0.000 2.123 58 D HA -0.006 4.634 4.640 0.000 0.000 0.200 58 D C 0.918 177.272 176.300 0.091 0.000 0.976 58 D CA 1.452 55.382 54.000 -0.116 0.000 0.831 58 D CB 0.207 40.923 40.800 -0.141 0.000 0.974 58 D HN 0.218 nan 8.370 nan 0.000 0.469 59 R N -0.134 120.481 120.500 0.192 0.000 2.629 59 R HA 0.343 4.683 4.340 0.000 0.000 0.386 59 R C -0.248 176.197 176.300 0.241 0.000 1.071 59 R CA -0.160 56.056 56.100 0.194 0.000 1.104 59 R CB 0.673 31.072 30.300 0.164 0.000 1.370 59 R HN 0.162 nan 8.270 nan 0.000 0.574 60 L N -0.447 120.938 121.223 0.271 0.000 2.354 60 L HA 0.775 5.115 4.340 0.000 0.000 0.269 60 L C 0.336 177.388 176.870 0.303 0.000 1.005 60 L CA -1.145 53.871 54.840 0.293 0.000 0.819 60 L CB 2.311 44.535 42.059 0.276 0.000 1.311 60 L HN 0.022 nan 8.230 nan 0.000 0.423 61 G N 0.805 109.829 108.800 0.372 0.000 2.569 61 G HA2 0.701 4.661 3.960 0.000 0.000 0.300 61 G HA3 0.701 4.661 3.960 0.000 0.000 0.300 61 G C -2.146 172.965 174.900 0.353 0.000 1.269 61 G CA -0.347 44.947 45.100 0.322 0.000 0.959 61 G HN 0.360 nan 8.290 nan 0.000 0.478 62 F N 0.777 120.730 119.950 0.005 0.000 2.569 62 F HA 0.790 5.317 4.527 -0.000 0.000 0.312 62 F C -0.463 175.357 175.800 0.034 0.000 1.109 62 F CA -0.929 57.116 58.000 0.075 0.000 0.919 62 F CB 2.112 41.151 39.000 0.064 0.000 1.211 62 F HN 0.820 nan 8.300 nan 0.000 0.446 63 A N 3.992 126.517 122.820 -0.492 0.000 2.520 63 A HA 0.999 5.319 4.320 0.000 0.000 0.298 63 A C -1.750 175.405 177.584 -0.715 0.000 1.051 63 A CA -0.068 51.776 52.037 -0.321 0.000 0.690 63 A CB 1.341 20.427 19.000 0.144 0.000 1.281 63 A HN 1.795 nan 8.150 nan 0.000 0.402 64 A N 0.357 122.825 122.820 -0.588 0.000 2.602 64 A HA 0.931 5.251 4.320 0.000 0.000 0.290 64 A C -0.742 176.376 177.584 -0.778 0.000 1.114 64 A CA -0.032 51.596 52.037 -0.681 0.000 0.683 64 A CB 1.150 19.746 19.000 -0.672 0.000 1.281 64 A HN 2.360 nan 8.150 nan 0.000 0.416 65 V N -2.473 117.079 119.914 -0.603 0.000 3.114 65 V HA 1.029 5.149 4.120 0.000 0.000 0.308 65 V C 0.284 176.298 176.094 -0.133 0.000 1.168 65 V CA 0.187 62.256 62.300 -0.385 0.000 1.015 65 V CB 0.881 32.609 31.823 -0.159 0.000 1.050 65 V HN 2.897 nan 8.190 nan 0.000 0.433 66 G N 1.419 110.264 108.800 0.075 0.000 2.295 66 G HA2 -0.010 3.950 3.960 0.000 0.000 0.195 66 G HA3 -0.010 3.950 3.960 0.000 0.000 0.195 66 G C -0.688 174.416 174.900 0.340 0.000 1.269 66 G CA -0.215 45.001 45.100 0.193 0.000 1.170 66 G HN 1.172 nan 8.290 nan 0.000 0.511 67 K N 0.282 120.830 120.400 0.246 0.000 2.339 67 K HA 0.429 4.749 4.320 0.000 0.000 0.286 67 K C 1.195 177.835 176.600 0.066 0.000 1.050 67 K CA -0.241 56.130 56.287 0.140 0.000 0.956 67 K CB 0.400 32.900 32.500 -0.000 0.000 0.990 67 K HN 0.569 nan 8.250 nan 0.000 0.475 68 Y N 5.788 125.975 120.300 -0.188 0.000 2.006 68 Y HA -0.422 4.128 4.550 -0.000 0.000 0.266 68 Y C 1.935 177.333 175.900 -0.837 0.000 1.133 68 Y CA 2.722 60.346 58.100 -0.792 0.000 1.098 68 Y CB -0.374 37.871 38.460 -0.357 0.000 0.969 68 Y HN 0.907 nan 8.280 nan 0.000 0.482 69 N N 0.568 119.001 118.700 -0.445 0.000 2.133 69 N HA -0.267 4.473 4.740 0.000 0.000 0.193 69 N C 1.372 176.588 175.510 -0.490 0.000 1.012 69 N CA 2.292 55.071 53.050 -0.451 0.000 0.871 69 N CB -0.830 37.553 38.487 -0.174 0.000 1.011 69 N HN 0.685 nan 8.380 nan 0.000 0.435 70 E N 0.535 120.431 120.200 -0.507 0.000 2.016 70 E HA -0.117 4.233 4.350 0.000 0.000 0.190 70 E C 2.058 178.450 176.600 -0.347 0.000 0.985 70 E CA 1.284 57.284 56.400 -0.666 0.000 0.802 70 E CB -0.516 28.556 29.700 -1.047 0.000 0.762 70 E HN 0.616 nan 8.360 nan 0.000 0.448 71 F N 2.180 122.030 119.950 -0.168 0.000 2.365 71 F HA 0.001 4.528 4.527 0.000 0.000 0.300 71 F C 2.050 177.857 175.800 0.012 0.000 1.090 71 F CA 1.082 59.097 58.000 0.025 0.000 1.408 71 F CB -0.427 38.625 39.000 0.088 0.000 1.060 71 F HN -0.080 nan 8.300 nan 0.000 0.534 72 E N 1.437 121.251 120.200 -0.643 0.000 2.047 72 E HA -0.200 4.150 4.350 0.000 0.000 0.191 72 E C 1.802 178.253 176.600 -0.247 0.000 0.987 72 E CA 1.858 57.916 56.400 -0.570 0.000 0.799 72 E CB -0.555 28.479 29.700 -1.110 0.000 0.752 72 E HN 0.333 nan 8.360 nan 0.000 0.449 73 N N 0.325 118.912 118.700 -0.188 0.000 2.061 73 N HA -0.171 4.569 4.740 0.000 0.000 0.193 73 N C 1.871 177.420 175.510 0.064 0.000 1.030 73 N CA 1.563 54.593 53.050 -0.033 0.000 0.856 73 N CB -0.478 38.047 38.487 0.063 0.000 1.023 73 N HN 0.237 nan 8.380 nan 0.000 0.424 74 L N 0.440 121.774 121.223 0.186 0.000 2.127 74 L HA -0.113 4.227 4.340 0.000 0.000 0.211 74 L C 2.625 179.629 176.870 0.223 0.000 1.089 74 L CA 0.897 55.937 54.840 0.333 0.000 0.757 74 L CB -0.307 42.021 42.059 0.448 0.000 0.899 74 L HN 0.186 nan 8.230 nan 0.000 0.434 75 R N 0.584 121.027 120.500 -0.096 0.000 2.070 75 R HA -0.150 4.190 4.340 0.000 0.000 0.233 75 R C 2.458 178.572 176.300 -0.312 0.000 1.137 75 R CA 1.590 57.281 56.100 -0.683 0.000 0.945 75 R CB -0.166 29.699 30.300 -0.725 0.000 0.845 75 R HN 0.363 nan 8.270 nan 0.000 0.430 76 R N -0.034 120.365 120.500 -0.167 0.000 2.082 76 R HA -0.106 4.234 4.340 0.000 0.000 0.234 76 R C 2.360 178.631 176.300 -0.048 0.000 1.136 76 R CA 1.413 57.453 56.100 -0.100 0.000 0.935 76 R CB -0.741 29.516 30.300 -0.072 0.000 0.842 76 R HN 0.251 nan 8.270 nan 0.000 0.430 77 A N 1.134 123.952 122.820 -0.004 0.000 1.971 77 A HA -0.206 4.114 4.320 0.000 0.000 0.222 77 A C 2.394 179.961 177.584 -0.029 0.000 1.182 77 A CA 2.180 54.220 52.037 0.004 0.000 0.649 77 A CB -1.233 17.794 19.000 0.046 0.000 0.818 77 A HN 0.545 nan 8.150 nan 0.000 0.458 78 G N -0.129 108.663 108.800 -0.012 0.000 2.404 78 G HA2 -0.064 3.896 3.960 0.000 0.000 0.214 78 G HA3 -0.064 3.896 3.960 0.000 0.000 0.214 78 G C 1.414 176.317 174.900 0.005 0.000 1.189 78 G CA 0.892 45.968 45.100 -0.038 0.000 0.789 78 G HN 0.363 nan 8.290 nan 0.000 0.533 79 I N 1.181 121.740 120.570 -0.018 0.000 2.113 79 I HA -0.203 3.967 4.170 0.000 0.000 0.242 79 I C 2.946 179.074 176.117 0.018 0.000 1.057 79 I CA 1.011 62.311 61.300 0.001 0.000 1.314 79 I CB -1.490 36.485 38.000 -0.042 0.000 1.022 79 I HN 0.031 nan 8.210 nan 0.000 0.408 80 V N 0.598 120.514 119.914 0.002 0.000 2.220 80 V HA -0.339 3.781 4.120 0.000 0.000 0.246 80 V C 2.620 178.721 176.094 0.011 0.000 1.049 80 V CA 2.429 64.731 62.300 0.004 0.000 1.003 80 V CB -1.079 30.744 31.823 0.001 0.000 0.634 80 V HN 0.442 nan 8.190 nan 0.000 0.444 81 H N 0.504 119.524 119.070 -0.084 0.000 2.357 81 H HA -0.222 4.334 4.556 0.000 0.000 0.296 81 H C 2.110 177.368 175.328 -0.116 0.000 1.108 81 H CA 2.272 58.257 56.048 -0.104 0.000 1.273 81 H CB -0.367 29.299 29.762 -0.160 0.000 1.367 81 H HN 0.394 nan 8.280 nan 0.000 0.498 82 A N 0.365 123.112 122.820 -0.121 0.000 1.858 82 A HA -0.205 4.114 4.320 0.000 0.000 0.216 82 A C 2.264 179.637 177.584 -0.352 0.000 1.190 82 A CA 1.873 53.724 52.037 -0.309 0.000 0.617 82 A CB -0.687 18.180 19.000 -0.222 0.000 0.827 82 A HN 0.539 nan 8.150 nan 0.000 0.443 83 D N -0.796 119.558 120.400 -0.076 0.000 2.116 83 D HA -0.164 4.476 4.640 0.000 0.000 0.193 83 D C 1.967 178.278 176.300 0.018 0.000 0.998 83 D CA 1.246 55.293 54.000 0.079 0.000 0.836 83 D CB -0.292 40.561 40.800 0.088 0.000 0.951 83 D HN 0.205 nan 8.370 nan 0.000 0.449 84 M N 0.303 119.871 119.600 -0.053 0.000 2.082 84 M HA -0.152 4.328 4.480 0.000 0.000 0.258 84 M C 2.212 178.490 176.300 -0.036 0.000 1.069 84 M CA 1.426 56.704 55.300 -0.037 0.000 1.102 84 M CB -0.693 31.852 32.600 -0.091 0.000 1.336 84 M HN -0.025 nan 8.290 nan 0.000 0.404 85 R N -0.994 119.419 120.500 -0.144 0.000 2.081 85 R HA -0.107 4.233 4.340 0.000 0.000 0.235 85 R C 2.284 178.624 176.300 0.067 0.000 1.131 85 R CA 1.446 57.525 56.100 -0.035 0.000 0.960 85 R CB -0.818 29.371 30.300 -0.185 0.000 0.856 85 R HN 0.551 nan 8.270 nan 0.000 0.436 86 G N -0.160 108.623 108.800 -0.028 0.000 2.421 86 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 86 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 86 G C 1.206 176.202 174.900 0.160 0.000 1.171 86 G CA 0.753 45.916 45.100 0.105 0.000 0.775 86 G HN 0.322 nan 8.290 nan 0.000 0.543 87 Y N 2.095 122.405 120.300 0.017 0.000 2.114 87 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 87 Y C 3.112 178.968 175.900 -0.074 0.000 1.143 87 Y CA 1.791 59.883 58.100 -0.013 0.000 1.135 87 Y CB -0.385 38.057 38.460 -0.030 0.000 0.980 87 Y HN 0.222 nan 8.280 nan 0.000 0.499 88 S N -0.859 114.760 115.700 -0.135 0.000 2.419 88 S HA -0.115 4.355 4.470 0.000 0.000 0.233 88 S C 0.597 174.830 174.600 -0.611 0.000 1.016 88 S CA 1.527 59.461 58.200 -0.443 0.000 0.974 88 S CB -0.268 62.615 63.200 -0.530 0.000 0.786 88 S HN 0.546 nan 8.310 nan 0.000 0.492 89 Y N -0.063 120.180 120.300 -0.095 0.000 2.725 89 Y HA 0.511 5.061 4.550 0.000 0.000 0.112 89 Y C -0.065 175.801 175.900 -0.057 0.000 0.888 89 Y CA -0.861 57.194 58.100 -0.076 0.000 1.840 89 Y CB 0.334 38.758 38.460 -0.061 0.000 1.177 89 Y HN -0.011 nan 8.280 nan 0.000 0.263 90 D N -1.232 119.286 120.400 0.196 0.000 2.753 90 D HA 0.317 4.957 4.640 0.000 0.000 0.224 90 D C 0.081 176.461 176.300 0.134 0.000 1.213 90 D CA -0.534 53.535 54.000 0.115 0.000 0.833 90 D CB 1.652 42.501 40.800 0.082 0.000 1.607 90 D HN 0.187 nan 8.370 nan 0.000 0.463 91 R N 1.197 121.798 120.500 0.167 0.000 2.139 91 R HA -0.124 4.216 4.340 0.000 0.000 0.243 91 R C 1.490 177.926 176.300 0.227 0.000 1.145 91 R CA 1.138 57.407 56.100 0.281 0.000 0.976 91 R CB -0.019 30.431 30.300 0.251 0.000 0.866 91 R HN 0.284 nan 8.270 nan 0.000 0.449 92 R N 0.435 121.013 120.500 0.131 0.000 2.316 92 R HA -0.042 4.298 4.340 0.000 0.000 0.202 92 R C 0.926 177.255 176.300 0.048 0.000 1.029 92 R CA 0.818 56.972 56.100 0.091 0.000 1.018 92 R CB 0.152 30.488 30.300 0.060 0.000 0.888 92 R HN 0.276 nan 8.270 nan 0.000 0.471 93 D N -0.270 120.144 120.400 0.023 0.000 2.339 93 D HA 0.004 4.644 4.640 0.000 0.000 0.217 93 D C -0.251 175.996 176.300 -0.088 0.000 1.050 93 D CA 0.334 54.300 54.000 -0.058 0.000 0.856 93 D CB 0.597 41.320 40.800 -0.129 0.000 0.922 93 D HN -0.039 nan 8.370 nan 0.000 0.518 94 V N 2.221 122.094 119.914 -0.069 0.000 2.470 94 V HA 0.141 4.261 4.120 0.000 0.000 0.276 94 V C 0.761 176.823 176.094 -0.054 0.000 1.040 94 V CA 0.131 62.334 62.300 -0.161 0.000 1.008 94 V CB 0.972 32.530 31.823 -0.441 0.000 0.990 94 V HN 0.146 nan 8.190 nan 0.000 0.477 95 T N 1.379 115.899 114.554 -0.057 0.000 2.907 95 T HA 0.569 4.919 4.350 0.000 0.000 0.292 95 T C 1.161 175.865 174.700 0.006 0.000 1.043 95 T CA -0.021 62.079 62.100 0.001 0.000 1.003 95 T CB 1.897 70.759 68.868 -0.010 0.000 1.084 95 T HN 0.603 nan 8.240 nan 0.000 0.483 96 G N 1.272 110.110 108.800 0.063 0.000 2.421 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 96 G C 1.444 176.232 174.900 -0.187 0.000 1.171 96 G CA 1.002 46.135 45.100 0.055 0.000 0.775 96 G HN 0.890 nan 8.290 nan 0.000 0.543 97 R N 0.848 121.229 120.500 -0.199 0.000 2.119 97 R HA -0.135 4.205 4.340 0.000 0.000 0.246 97 R C 2.639 178.775 176.300 -0.273 0.000 1.146 97 R CA 2.340 58.213 56.100 -0.377 0.000 0.962 97 R CB -0.668 29.585 30.300 -0.080 0.000 0.863 97 R HN 0.312 nan 8.270 nan 0.000 0.442 98 S N 0.252 115.869 115.700 -0.138 0.000 2.343 98 S HA -0.112 4.358 4.470 0.000 0.000 0.219 98 S C 1.772 176.322 174.600 -0.083 0.000 1.033 98 S CA 1.496 59.649 58.200 -0.079 0.000 1.014 98 S CB -0.342 62.836 63.200 -0.037 0.000 0.915 98 S HN 0.203 nan 8.310 nan 0.000 0.435 99 L N 1.655 122.839 121.223 -0.066 0.000 2.083 99 L HA -0.079 4.261 4.340 0.000 0.000 0.209 99 L C 2.588 179.410 176.870 -0.080 0.000 1.083 99 L CA 1.522 56.305 54.840 -0.095 0.000 0.752 99 L CB -0.994 41.075 42.059 0.016 0.000 0.899 99 L HN 0.297 nan 8.230 nan 0.000 0.433 100 A N -0.261 122.487 122.820 -0.121 0.000 1.851 100 A HA -0.253 4.067 4.320 0.000 0.000 0.216 100 A C 2.246 179.784 177.584 -0.076 0.000 1.195 100 A CA 2.049 54.010 52.037 -0.127 0.000 0.622 100 A CB -0.769 17.831 19.000 -0.667 0.000 0.831 100 A HN 0.478 nan 8.150 nan 0.000 0.444 101 N N 0.247 118.855 118.700 -0.152 0.000 2.061 101 N HA -0.203 4.537 4.740 0.000 0.000 0.193 101 N C 1.991 177.449 175.510 -0.087 0.000 1.030 101 N CA 1.677 54.671 53.050 -0.094 0.000 0.856 101 N CB -0.555 37.877 38.487 -0.092 0.000 1.023 101 N HN 0.481 nan 8.380 nan 0.000 0.424 102 A N 0.760 123.484 122.820 -0.160 0.000 1.859 102 A HA -0.212 4.108 4.320 0.000 0.000 0.217 102 A C 2.098 179.577 177.584 -0.175 0.000 1.198 102 A CA 1.478 53.346 52.037 -0.281 0.000 0.629 102 A CB -1.370 17.280 19.000 -0.582 0.000 0.830 102 A HN 0.439 nan 8.150 nan 0.000 0.446 103 Y N -0.313 119.935 120.300 -0.086 0.000 2.114 103 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 103 Y C 3.006 178.890 175.900 -0.026 0.000 1.165 103 Y CA 0.928 59.014 58.100 -0.023 0.000 1.148 103 Y CB -0.317 38.161 38.460 0.030 0.000 0.972 103 Y HN 0.395 nan 8.280 nan 0.000 0.504 104 A N -0.132 122.766 122.820 0.130 0.000 1.917 104 A HA -0.332 3.988 4.320 0.000 0.000 0.219 104 A C 2.131 179.727 177.584 0.020 0.000 1.182 104 A CA 2.135 54.200 52.037 0.047 0.000 0.633 104 A CB -0.869 18.138 19.000 0.011 0.000 0.819 104 A HN 0.573 nan 8.150 nan 0.000 0.448 105 Q N -1.022 118.778 119.800 -0.001 0.000 2.079 105 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 105 Q C 2.112 178.108 176.000 -0.005 0.000 0.974 105 Q CA 2.007 57.800 55.803 -0.016 0.000 0.840 105 Q CB -0.223 28.489 28.738 -0.043 0.000 0.898 105 Q HN 0.673 nan 8.270 nan 0.000 0.430 106 T N 1.566 116.121 114.554 0.002 0.000 2.674 106 T HA -0.142 4.208 4.350 0.000 0.000 0.265 106 T C 1.884 176.595 174.700 0.018 0.000 1.039 106 T CA 1.193 63.295 62.100 0.005 0.000 1.150 106 T CB -0.315 68.574 68.868 0.035 0.000 0.864 106 T HN 0.226 nan 8.240 nan 0.000 0.427 107 L N 0.752 122.017 121.223 0.070 0.000 2.083 107 L HA -0.040 4.300 4.340 0.000 0.000 0.209 107 L C 3.001 179.921 176.870 0.084 0.000 1.083 107 L CA 1.321 56.209 54.840 0.079 0.000 0.752 107 L CB -0.939 41.182 42.059 0.103 0.000 0.899 107 L HN 0.401 nan 8.230 nan 0.000 0.433 108 G N -1.037 107.792 108.800 0.048 0.000 2.422 108 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 108 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 108 G C 1.559 176.521 174.900 0.103 0.000 1.146 108 G CA 1.319 46.455 45.100 0.060 0.000 0.769 108 G HN 0.304 nan 8.290 nan 0.000 0.547 109 T N 1.325 115.909 114.554 0.050 0.000 2.770 109 T HA 0.019 4.369 4.350 0.000 0.000 0.263 109 T C 2.417 177.131 174.700 0.022 0.000 1.039 109 T CA 0.834 62.952 62.100 0.029 0.000 1.142 109 T CB -0.144 68.720 68.868 -0.006 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.435 110 I N 0.549 121.110 120.570 -0.016 0.000 2.194 110 I HA -0.191 3.979 4.170 0.000 0.000 0.246 110 I C 2.176 178.310 176.117 0.029 0.000 1.093 110 I CA 1.501 62.751 61.300 -0.083 0.000 1.355 110 I CB -0.479 37.349 38.000 -0.286 0.000 1.046 110 I HN 0.125 nan 8.210 nan 0.000 0.413 111 F N 1.760 121.704 119.950 -0.009 0.000 2.095 111 F HA -0.258 4.269 4.527 0.000 0.000 0.298 111 F C 2.588 178.410 175.800 0.037 0.000 1.104 111 F CA 2.166 60.198 58.000 0.053 0.000 1.232 111 F CB -0.519 38.530 39.000 0.081 0.000 0.987 111 F HN -0.047 nan 8.300 nan 0.000 0.475 112 T N -0.710 113.905 114.554 0.102 0.000 2.857 112 T HA -0.099 4.251 4.350 0.000 0.000 0.266 112 T C 1.614 176.287 174.700 -0.044 0.000 1.048 112 T CA 1.782 63.892 62.100 0.017 0.000 1.139 112 T CB -0.097 68.819 68.868 0.079 0.000 0.874 112 T HN 0.319 nan 8.240 nan 0.000 0.455 113 E N -0.074 120.106 120.200 -0.034 0.000 2.256 113 E HA 0.170 4.520 4.350 0.000 0.000 0.198 113 E C 0.799 177.370 176.600 -0.049 0.000 0.908 113 E CA -0.212 56.165 56.400 -0.039 0.000 0.915 113 E CB 0.196 29.881 29.700 -0.025 0.000 0.890 113 E HN 0.163 nan 8.360 nan 0.000 0.484 114 Q N 1.864 121.632 119.800 -0.053 0.000 2.414 114 Q HA -0.053 4.287 4.340 0.000 0.000 0.288 114 Q C -1.619 174.357 176.000 -0.040 0.000 1.086 114 Q CA -0.385 55.393 55.803 -0.042 0.000 0.943 114 Q CB 0.546 29.253 28.738 -0.050 0.000 1.282 114 Q HN -0.043 nan 8.270 nan 0.000 0.438 115 P HA -0.166 nan 4.420 nan 0.000 0.215 115 P C -0.540 176.747 177.300 -0.022 0.000 1.157 115 P CA 1.481 64.570 63.100 -0.019 0.000 0.863 115 P CB 0.251 31.951 31.700 -0.001 0.000 0.787 116 K N 0.652 121.060 120.400 0.014 0.000 2.292 116 K HA 0.355 4.675 4.320 0.000 0.000 0.257 116 K C -2.478 174.168 176.600 0.077 0.000 0.940 116 K CA -2.736 53.567 56.287 0.027 0.000 0.811 116 K CB 2.078 34.609 32.500 0.052 0.000 1.120 116 K HN -0.124 nan 8.250 nan 0.000 0.428 117 P HA -0.051 nan 4.420 nan 0.000 0.271 117 P C -0.924 176.590 177.300 0.357 0.000 1.233 117 P CA -0.169 63.031 63.100 0.166 0.000 0.789 117 P CB 0.373 32.155 31.700 0.137 0.000 0.951 118 Y N 0.438 120.862 120.300 0.207 0.000 2.404 118 Y HA 0.100 4.650 4.550 -0.000 0.000 0.344 118 Y C 1.184 177.196 175.900 0.187 0.000 0.995 118 Y CA -0.403 57.802 58.100 0.176 0.000 1.201 118 Y CB -0.019 38.551 38.460 0.183 0.000 1.151 118 Y HN 0.361 nan 8.280 nan 0.000 0.517 119 E N 3.519 123.823 120.200 0.174 0.000 2.222 119 E HA 0.261 4.611 4.350 0.000 0.000 0.312 119 E C -0.858 175.827 176.600 0.142 0.000 1.263 119 E CA -0.061 56.402 56.400 0.105 0.000 1.356 119 E CB 0.039 29.766 29.700 0.045 0.000 1.180 119 E HN 0.201 nan 8.360 nan 0.000 0.494 120 V N 1.180 121.227 119.914 0.222 0.000 3.007 120 V HA 0.404 4.524 4.120 0.000 0.000 0.311 120 V C -0.499 175.702 176.094 0.178 0.000 1.120 120 V CA -0.932 61.494 62.300 0.210 0.000 0.980 120 V CB 2.545 34.527 31.823 0.266 0.000 1.033 120 V HN 0.345 nan 8.190 nan 0.000 0.429 121 E N 1.925 122.161 120.200 0.060 0.000 2.290 121 E HA 0.697 5.047 4.350 0.000 0.000 0.274 121 E C -1.869 174.652 176.600 -0.132 0.000 0.889 121 E CA -0.447 55.953 56.400 -0.000 0.000 0.760 121 E CB 2.005 31.711 29.700 0.011 0.000 1.206 121 E HN 0.630 nan 8.360 nan 0.000 0.419 122 I N 2.671 123.137 120.570 -0.173 0.000 2.646 122 I HA 0.468 4.638 4.170 0.000 0.000 0.299 122 I C -0.825 175.134 176.117 -0.264 0.000 1.036 122 I CA -1.112 59.980 61.300 -0.347 0.000 1.074 122 I CB 2.019 39.737 38.000 -0.471 0.000 1.258 122 I HN 0.535 nan 8.210 nan 0.000 0.430 123 C N 5.998 125.103 119.300 -0.326 0.000 2.364 123 C HA 0.700 5.160 4.460 0.000 0.000 0.324 123 C C -0.558 174.419 174.990 -0.022 0.000 1.234 123 C CA -0.285 58.666 59.018 -0.113 0.000 1.417 123 C CB 0.727 28.439 27.740 -0.048 0.000 2.101 123 C HN 0.528 nan 8.230 nan 0.000 0.466 124 V N 5.905 125.904 119.914 0.142 0.000 2.384 124 V HA 0.746 4.866 4.120 0.000 0.000 0.287 124 V C 0.501 176.796 176.094 0.335 0.000 1.020 124 V CA -0.105 62.361 62.300 0.276 0.000 0.850 124 V CB 1.338 33.340 31.823 0.299 0.000 0.987 124 V HN 1.087 nan 8.190 nan 0.000 0.436 125 A N 4.416 127.467 122.820 0.385 0.000 2.331 125 A HA 0.808 5.128 4.320 0.000 0.000 0.320 125 A C -0.446 177.339 177.584 0.336 0.000 1.138 125 A CA -0.558 51.691 52.037 0.353 0.000 0.790 125 A CB 1.173 20.428 19.000 0.426 0.000 1.206 125 A HN 0.846 nan 8.150 nan 0.000 0.470 126 E N 1.234 121.592 120.200 0.262 0.000 2.244 126 E HA 0.671 5.021 4.350 0.000 0.000 0.266 126 E C -1.873 174.827 176.600 0.166 0.000 0.914 126 E CA -0.684 55.851 56.400 0.225 0.000 0.794 126 E CB 2.201 32.034 29.700 0.222 0.000 1.210 126 E HN 0.664 nan 8.360 nan 0.000 0.414 127 V N 3.429 123.430 119.914 0.146 0.000 2.655 127 V HA 0.560 4.680 4.120 0.000 0.000 0.301 127 V C 0.102 176.244 176.094 0.080 0.000 1.082 127 V CA 0.073 62.431 62.300 0.097 0.000 0.899 127 V CB 1.209 33.085 31.823 0.089 0.000 1.014 127 V HN 0.868 nan 8.190 nan 0.000 0.429 128 G N 5.456 114.290 108.800 0.057 0.000 2.765 128 G HA2 0.038 3.998 3.960 0.000 0.000 0.230 128 G HA3 0.038 3.998 3.960 0.000 0.000 0.230 128 G C 0.082 175.009 174.900 0.046 0.000 1.238 128 G CA -0.023 45.106 45.100 0.048 0.000 0.854 128 G HN 0.953 nan 8.290 nan 0.000 0.579 129 R N -0.491 120.035 120.500 0.044 0.000 2.738 129 R HA 0.198 4.538 4.340 0.000 0.000 0.268 129 R C 1.902 178.219 176.300 0.027 0.000 1.062 129 R CA -0.056 56.069 56.100 0.040 0.000 1.158 129 R CB 0.520 30.843 30.300 0.039 0.000 1.046 129 R HN 0.305 nan 8.270 nan 0.000 0.493 130 V N 1.605 121.534 119.914 0.025 0.000 2.251 130 V HA -0.371 3.749 4.120 0.000 0.000 0.259 130 V C 1.991 178.092 176.094 0.011 0.000 1.078 130 V CA 2.413 64.723 62.300 0.017 0.000 1.072 130 V CB -1.333 30.500 31.823 0.017 0.000 0.681 130 V HN 1.069 nan 8.190 nan 0.000 0.454 131 G N -1.329 107.478 108.800 0.013 0.000 2.456 131 G HA2 -0.149 3.811 3.960 0.000 0.000 0.213 131 G HA3 -0.149 3.811 3.960 0.000 0.000 0.213 131 G C 0.929 175.834 174.900 0.009 0.000 1.215 131 G CA 0.764 45.870 45.100 0.010 0.000 0.805 131 G HN 0.581 nan 8.290 nan 0.000 0.537 132 S N 1.857 117.565 115.700 0.012 0.000 2.952 132 S HA -0.011 4.459 4.470 0.000 0.000 0.351 132 S C -0.677 173.928 174.600 0.009 0.000 1.211 132 S CA 0.203 58.410 58.200 0.013 0.000 1.002 132 S CB 0.821 64.032 63.200 0.018 0.000 0.702 132 S HN 0.277 nan 8.310 nan 0.000 0.495 133 P HA 0.098 nan 4.420 nan 0.000 0.255 133 P C -0.056 177.248 177.300 0.006 0.000 1.248 133 P CA -0.094 63.009 63.100 0.004 0.000 0.807 133 P CB 0.128 31.830 31.700 0.004 0.000 1.150 134 K N 2.055 122.461 120.400 0.011 0.000 2.485 134 K HA 0.268 4.588 4.320 0.000 0.000 0.277 134 K C -0.177 176.431 176.600 0.013 0.000 0.990 134 K CA -0.017 56.279 56.287 0.014 0.000 0.994 134 K CB -0.183 32.329 32.500 0.020 0.000 0.906 134 K HN 0.003 nan 8.250 nan 0.000 0.488 135 A N 6.431 129.260 122.820 0.015 0.000 2.327 135 A HA 0.428 4.748 4.320 0.000 0.000 0.283 135 A C -2.094 175.502 177.584 0.020 0.000 1.127 135 A CA -1.459 50.589 52.037 0.017 0.000 0.810 135 A CB -0.352 18.666 19.000 0.030 0.000 1.066 135 A HN 0.796 nan 8.150 nan 0.000 0.492 136 P HA 0.056 nan 4.420 nan 0.000 0.269 136 P C -0.694 176.616 177.300 0.016 0.000 1.205 136 P CA 0.300 63.418 63.100 0.030 0.000 0.780 136 P CB 0.483 32.198 31.700 0.025 0.000 0.858 137 Q N 0.670 120.484 119.800 0.022 0.000 2.394 137 Q HA 0.654 4.994 4.340 0.000 0.000 0.273 137 Q C -1.788 174.181 176.000 -0.052 0.000 1.089 137 Q CA -0.673 55.099 55.803 -0.050 0.000 0.812 137 Q CB 1.338 30.062 28.738 -0.023 0.000 1.353 137 Q HN 0.231 nan 8.270 nan 0.000 0.438 138 L N 2.586 123.679 121.223 -0.216 0.000 2.354 138 L HA 0.637 4.977 4.340 0.000 0.000 0.264 138 L C -1.497 175.149 176.870 -0.373 0.000 1.008 138 L CA -0.423 54.323 54.840 -0.157 0.000 0.819 138 L CB 2.027 44.001 42.059 -0.143 0.000 1.339 138 L HN 0.717 nan 8.230 nan 0.000 0.420 139 Y N 0.895 121.191 120.300 -0.007 0.000 2.504 139 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 139 Y C -0.369 175.512 175.900 -0.032 0.000 1.023 139 Y CA -0.747 57.345 58.100 -0.013 0.000 1.020 139 Y CB 2.290 40.767 38.460 0.029 0.000 1.282 139 Y HN 0.376 nan 8.280 nan 0.000 0.454 140 R N 2.824 123.387 120.500 0.104 0.000 2.561 140 R HA 0.747 5.087 4.340 0.000 0.000 0.297 140 R C -2.100 174.208 176.300 0.013 0.000 0.969 140 R CA -0.765 55.345 56.100 0.017 0.000 0.879 140 R CB 1.158 31.436 30.300 -0.037 0.000 1.178 140 R HN 0.673 nan 8.270 nan 0.000 0.445 141 I N 2.604 123.159 120.570 -0.024 0.000 2.465 141 I HA 0.329 4.499 4.170 0.000 0.000 0.291 141 I C 0.317 176.394 176.117 -0.067 0.000 1.014 141 I CA -0.443 60.837 61.300 -0.034 0.000 1.093 141 I CB 2.131 40.128 38.000 -0.005 0.000 1.267 141 I HN 0.615 nan 8.210 nan 0.000 0.431 142 T N 0.892 115.375 114.554 -0.118 0.000 2.952 142 T HA 0.355 4.705 4.350 0.000 0.000 0.286 142 T C 1.108 175.674 174.700 -0.223 0.000 1.024 142 T CA -0.527 61.469 62.100 -0.174 0.000 1.029 142 T CB 0.733 69.396 68.868 -0.343 0.000 1.094 142 T HN 0.625 nan 8.240 nan 0.000 0.515 143 Y N 0.719 121.002 120.300 -0.029 0.000 2.332 143 Y HA -0.179 4.371 4.550 0.000 0.000 0.283 143 Y C 1.544 177.348 175.900 -0.160 0.000 1.186 143 Y CA 1.614 59.723 58.100 0.015 0.000 1.266 143 Y CB -1.040 37.475 38.460 0.092 0.000 0.973 143 Y HN 0.689 nan 8.280 nan 0.000 0.548 144 D N -0.555 119.301 120.400 -0.907 0.000 2.349 144 D HA 0.167 4.807 4.640 0.000 0.000 0.214 144 D C 1.462 177.492 176.300 -0.449 0.000 1.063 144 D CA 0.502 53.886 54.000 -1.028 0.000 0.847 144 D CB 0.014 40.052 40.800 -1.270 0.000 0.933 144 D HN 0.531 nan 8.370 nan 0.000 0.513 145 G N -0.017 108.607 108.800 -0.293 0.000 2.356 145 G HA2 -0.148 3.812 3.960 0.000 0.000 0.233 145 G HA3 -0.148 3.812 3.960 0.000 0.000 0.233 145 G C -0.305 174.508 174.900 -0.144 0.000 1.105 145 G CA 0.003 45.018 45.100 -0.141 0.000 0.861 145 G HN 0.348 nan 8.290 nan 0.000 0.493 146 S N -0.367 115.225 115.700 -0.181 0.000 2.532 146 S HA 0.869 5.339 4.470 0.000 0.000 0.301 146 S C 0.254 174.803 174.600 -0.084 0.000 1.083 146 S CA -0.300 57.816 58.200 -0.140 0.000 1.025 146 S CB 1.897 64.982 63.200 -0.191 0.000 1.056 146 S HN 1.162 nan 8.310 nan 0.000 0.494 147 I N -0.390 120.156 120.570 -0.041 0.000 2.865 147 I HA 0.920 5.090 4.170 0.000 0.000 0.302 147 I C -0.912 175.213 176.117 0.013 0.000 1.140 147 I CA -1.338 59.969 61.300 0.011 0.000 1.021 147 I CB 1.971 40.015 38.000 0.073 0.000 1.233 147 I HN 0.474 nan 8.210 nan 0.000 0.427 148 V N 0.212 120.136 119.914 0.018 0.000 3.078 148 V HA 0.641 4.761 4.120 0.000 0.000 0.311 148 V C -1.495 174.551 176.094 -0.081 0.000 1.138 148 V CA -0.533 61.744 62.300 -0.038 0.000 1.007 148 V CB 2.125 33.898 31.823 -0.084 0.000 1.045 148 V HN 0.884 nan 8.190 nan 0.000 0.432 149 D N 0.483 120.776 120.400 -0.178 0.000 2.458 149 D HA 0.383 5.023 4.640 0.000 0.000 0.258 149 D C -0.361 175.730 176.300 -0.348 0.000 1.134 149 D CA -0.216 53.557 54.000 -0.379 0.000 0.915 149 D CB 1.679 42.242 40.800 -0.394 0.000 1.028 149 D HN 0.641 nan 8.370 nan 0.000 0.508 150 E N 0.766 120.761 120.200 -0.340 0.000 2.313 150 E HA 0.119 4.469 4.350 0.000 0.000 0.276 150 E C 0.650 177.044 176.600 -0.343 0.000 1.031 150 E CA -0.006 56.181 56.400 -0.355 0.000 0.857 150 E CB 1.312 30.797 29.700 -0.359 0.000 1.040 150 E HN 0.289 nan 8.360 nan 0.000 0.408 151 Q N 1.756 121.328 119.800 -0.379 0.000 2.281 151 Q HA 0.100 4.440 4.340 0.000 0.000 0.215 151 Q C 0.470 176.400 176.000 -0.117 0.000 0.867 151 Q CA 0.222 55.865 55.803 -0.267 0.000 0.940 151 Q CB 0.590 29.159 28.738 -0.282 0.000 1.111 151 Q HN 0.678 nan 8.270 nan 0.000 0.513 152 H N -1.050 117.828 119.070 -0.320 0.000 2.317 152 H HA 0.186 4.742 4.556 0.000 0.000 0.291 152 H C -0.104 174.934 175.328 -0.482 0.000 0.999 152 H CA 0.017 55.766 56.048 -0.498 0.000 1.336 152 H CB 0.905 30.239 29.762 -0.713 0.000 1.485 152 H HN 0.060 nan 8.280 nan 0.000 0.597 153 F N -0.817 118.949 119.950 -0.308 0.000 2.713 153 F HA 0.642 5.169 4.527 -0.000 0.000 0.311 153 F C -1.969 173.725 175.800 -0.177 0.000 1.141 153 F CA -1.324 56.521 58.000 -0.257 0.000 0.939 153 F CB 1.267 40.086 39.000 -0.303 0.000 1.325 153 F HN -0.278 nan 8.300 nan 0.000 0.453 154 V N 2.185 122.142 119.914 0.072 0.000 2.686 154 V HA 0.714 4.834 4.120 0.000 0.000 0.306 154 V C -1.044 175.108 176.094 0.098 0.000 1.065 154 V CA -0.772 61.534 62.300 0.010 0.000 0.894 154 V CB 1.842 33.626 31.823 -0.065 0.000 1.004 154 V HN 0.836 nan 8.190 nan 0.000 0.424 155 V N 6.103 126.075 119.914 0.097 0.000 2.680 155 V HA 0.775 4.895 4.120 0.000 0.000 0.309 155 V C -0.249 175.860 176.094 0.024 0.000 1.052 155 V CA -0.438 61.904 62.300 0.069 0.000 0.908 155 V CB 1.800 33.680 31.823 0.095 0.000 1.001 155 V HN 0.985 nan 8.190 nan 0.000 0.431 156 M N 2.274 121.878 119.600 0.006 0.000 2.562 156 M HA 0.837 5.317 4.480 0.000 0.000 0.281 156 M C -0.355 175.938 176.300 -0.011 0.000 1.195 156 M CA -0.345 54.951 55.300 -0.006 0.000 0.888 156 M CB 2.212 34.794 32.600 -0.030 0.000 1.731 156 M HN 1.320 nan 8.290 nan 0.000 0.493 157 G N 0.362 109.159 108.800 -0.005 0.000 2.907 157 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 157 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 157 G C 0.137 175.041 174.900 0.006 0.000 1.115 157 G CA -0.039 45.058 45.100 -0.004 0.000 0.760 157 G HN 2.657 nan 8.290 nan 0.000 0.620 158 G N 0.480 109.286 108.800 0.010 0.000 2.574 158 G HA2 0.269 4.229 3.960 0.000 0.000 0.282 158 G HA3 0.269 4.229 3.960 0.000 0.000 0.282 158 G C 0.752 175.659 174.900 0.012 0.000 1.257 158 G CA 1.186 46.293 45.100 0.011 0.000 0.956 158 G HN 2.779 nan 8.290 nan 0.000 0.560 159 T N -2.074 112.486 114.554 0.010 0.000 2.727 159 T HA 0.549 4.899 4.350 0.000 0.000 0.298 159 T C 1.521 176.228 174.700 0.011 0.000 0.942 159 T CA 0.806 62.913 62.100 0.011 0.000 0.997 159 T CB 1.149 70.022 68.868 0.008 0.000 0.917 159 T HN 1.592 nan 8.240 nan 0.000 0.487 160 T N 0.867 115.430 114.554 0.016 0.000 2.894 160 T HA -0.006 4.344 4.350 0.000 0.000 0.258 160 T C 1.486 176.198 174.700 0.021 0.000 1.043 160 T CA 0.403 62.515 62.100 0.020 0.000 1.141 160 T CB -0.453 68.431 68.868 0.027 0.000 0.873 160 T HN 0.655 nan 8.240 nan 0.000 0.449 161 E N 2.361 122.573 120.200 0.021 0.000 2.181 161 E HA -0.206 4.144 4.350 0.000 0.000 0.225 161 E C -0.337 176.272 176.600 0.015 0.000 1.073 161 E CA 2.228 58.640 56.400 0.020 0.000 0.916 161 E CB -1.281 28.429 29.700 0.016 0.000 0.793 161 E HN 0.530 nan 8.360 nan 0.000 0.472 162 P HA -0.136 nan 4.420 nan 0.000 0.215 162 P C 1.639 178.933 177.300 -0.010 0.000 1.157 162 P CA 1.474 64.573 63.100 -0.001 0.000 0.863 162 P CB -0.164 31.534 31.700 -0.004 0.000 0.787 163 I N -0.025 120.538 120.570 -0.012 0.000 2.286 163 I HA -0.213 3.957 4.170 0.000 0.000 0.248 163 I C 2.695 178.790 176.117 -0.038 0.000 1.115 163 I CA 1.289 62.570 61.300 -0.031 0.000 1.392 163 I CB -0.951 37.036 38.000 -0.023 0.000 1.065 163 I HN -0.082 nan 8.210 nan 0.000 0.418 164 A N 1.507 124.334 122.820 0.011 0.000 1.851 164 A HA -0.262 4.058 4.320 0.000 0.000 0.216 164 A C 2.522 180.132 177.584 0.044 0.000 1.195 164 A CA 2.943 55.021 52.037 0.070 0.000 0.622 164 A CB -1.394 17.661 19.000 0.092 0.000 0.831 164 A HN 0.509 nan 8.150 nan 0.000 0.444 165 T N -1.559 113.013 114.554 0.029 0.000 2.746 165 T HA -0.021 4.329 4.350 0.000 0.000 0.267 165 T C 1.968 176.654 174.700 -0.024 0.000 1.039 165 T CA 1.893 64.006 62.100 0.022 0.000 1.142 165 T CB -0.839 68.040 68.868 0.018 0.000 0.866 165 T HN 0.732 nan 8.240 nan 0.000 0.444 166 A N 1.584 124.374 122.820 -0.050 0.000 1.986 166 A HA -0.044 4.276 4.320 0.000 0.000 0.220 166 A C 2.457 179.959 177.584 -0.137 0.000 1.171 166 A CA 1.873 53.865 52.037 -0.076 0.000 0.640 166 A CB -0.664 18.291 19.000 -0.074 0.000 0.811 166 A HN 0.474 nan 8.150 nan 0.000 0.451 167 M N -1.922 117.534 119.600 -0.240 0.000 2.325 167 M HA 0.067 4.547 4.480 0.000 0.000 0.265 167 M C 2.156 178.237 176.300 -0.365 0.000 1.094 167 M CA 1.015 56.008 55.300 -0.511 0.000 1.161 167 M CB -1.039 30.880 32.600 -1.136 0.000 1.358 167 M HN 0.522 nan 8.290 nan 0.000 0.446 168 R N 1.212 121.653 120.500 -0.098 0.000 2.140 168 R HA -0.181 4.159 4.340 0.000 0.000 0.250 168 R C -0.048 176.325 176.300 0.123 0.000 1.150 168 R CA 1.489 57.702 56.100 0.188 0.000 0.966 168 R CB 0.083 30.481 30.300 0.163 0.000 0.869 168 R HN 0.428 nan 8.270 nan 0.000 0.445 169 E N -1.063 119.158 120.200 0.035 0.000 3.167 169 E HA 0.109 4.459 4.350 0.000 0.000 0.212 169 E C -0.632 175.963 176.600 -0.008 0.000 1.143 169 E CA -0.177 56.241 56.400 0.029 0.000 1.002 169 E CB 1.452 31.164 29.700 0.020 0.000 1.315 169 E HN 0.118 nan 8.360 nan 0.000 0.422 170 S N 0.843 116.539 115.700 -0.007 0.000 2.284 170 S HA -0.032 4.438 4.470 0.000 0.000 0.213 170 S C -0.896 173.691 174.600 -0.023 0.000 0.861 170 S CA -0.477 57.699 58.200 -0.040 0.000 1.663 170 S CB -0.039 63.114 63.200 -0.079 0.000 1.253 170 S HN 0.447 nan 8.310 nan 0.000 0.584 171 Y N 2.756 122.991 120.300 -0.108 0.000 2.334 171 Y HA 0.799 5.349 4.550 0.000 0.000 0.328 171 Y C -0.073 175.783 175.900 -0.073 0.000 1.130 171 Y CA -0.223 57.824 58.100 -0.088 0.000 1.163 171 Y CB 0.902 39.352 38.460 -0.016 0.000 1.207 171 Y HN 0.258 nan 8.280 nan 0.000 0.471 172 R N 2.811 122.702 120.500 -1.015 0.000 2.680 172 R HA 0.704 5.044 4.340 0.000 0.000 0.269 172 R C -1.221 174.555 176.300 -0.873 0.000 1.026 172 R CA -0.910 54.749 56.100 -0.735 0.000 0.889 172 R CB 1.716 31.812 30.300 -0.340 0.000 1.241 172 R HN 0.838 nan 8.270 nan 0.000 0.463 173 A N 0.752 123.282 122.820 -0.482 0.000 2.366 173 A HA 0.197 4.517 4.320 0.000 0.000 0.249 173 A C 0.357 177.850 177.584 -0.151 0.000 1.084 173 A CA 0.872 52.755 52.037 -0.257 0.000 0.794 173 A CB 0.022 18.956 19.000 -0.110 0.000 1.034 173 A HN 0.973 nan 8.150 nan 0.000 0.491 174 D N -1.754 118.613 120.400 -0.054 0.000 3.059 174 D HA -0.183 4.457 4.640 0.000 0.000 0.222 174 D C -0.030 176.277 176.300 0.011 0.000 1.185 174 D CA 1.180 55.175 54.000 -0.008 0.000 0.904 174 D CB -1.458 39.330 40.800 -0.020 0.000 1.122 174 D HN 0.585 nan 8.370 nan 0.000 0.410 175 L N 1.049 122.254 121.223 -0.030 0.000 2.700 175 L HA -0.030 4.310 4.340 0.000 0.000 0.272 175 L C 0.684 177.597 176.870 0.071 0.000 1.176 175 L CA 0.233 55.049 54.840 -0.040 0.000 0.961 175 L CB 0.088 42.065 42.059 -0.137 0.000 1.249 175 L HN 0.206 nan 8.230 nan 0.000 0.487 176 D N 3.121 123.541 120.400 0.034 0.000 2.461 176 D HA -0.214 4.426 4.640 0.000 0.000 0.231 176 D C 0.903 177.203 176.300 0.001 0.000 1.208 176 D CA 0.182 54.218 54.000 0.060 0.000 0.879 176 D CB 0.729 41.534 40.800 0.007 0.000 1.220 176 D HN 0.450 nan 8.370 nan 0.000 0.480 177 L N 2.398 123.642 121.223 0.035 0.000 1.976 177 L HA -0.108 4.232 4.340 0.000 0.000 0.209 177 L C 2.147 178.895 176.870 -0.204 0.000 1.071 177 L CA 2.288 57.024 54.840 -0.174 0.000 0.746 177 L CB -1.039 41.043 42.059 0.038 0.000 0.890 177 L HN 0.764 nan 8.230 nan 0.000 0.432 178 E N -0.478 119.667 120.200 -0.092 0.000 2.097 178 E HA -0.293 4.057 4.350 0.000 0.000 0.196 178 E C 2.004 178.544 176.600 -0.101 0.000 1.000 178 E CA 1.455 57.806 56.400 -0.082 0.000 0.804 178 E CB -0.233 29.440 29.700 -0.045 0.000 0.740 178 E HN 0.653 nan 8.360 nan 0.000 0.454 179 A N 1.309 124.071 122.820 -0.096 0.000 1.877 179 A HA -0.121 4.199 4.320 0.000 0.000 0.216 179 A C 2.453 179.960 177.584 -0.128 0.000 1.186 179 A CA 2.086 54.066 52.037 -0.095 0.000 0.620 179 A CB -0.917 18.035 19.000 -0.080 0.000 0.822 179 A HN 0.438 nan 8.150 nan 0.000 0.443 180 A N -0.532 122.175 122.820 -0.189 0.000 1.908 180 A HA -0.054 4.266 4.320 0.000 0.000 0.218 180 A C 2.215 179.672 177.584 -0.211 0.000 1.181 180 A CA 1.934 53.830 52.037 -0.235 0.000 0.627 180 A CB -1.044 17.677 19.000 -0.466 0.000 0.818 180 A HN 0.466 nan 8.150 nan 0.000 0.445 181 V N -0.142 119.641 119.914 -0.218 0.000 2.392 181 V HA -0.199 3.921 4.120 0.000 0.000 0.249 181 V C 2.730 178.761 176.094 -0.106 0.000 1.059 181 V CA 1.953 64.161 62.300 -0.153 0.000 1.051 181 V CB -1.439 30.308 31.823 -0.126 0.000 0.658 181 V HN 0.628 nan 8.190 nan 0.000 0.455 182 G N 0.169 108.909 108.800 -0.100 0.000 2.404 182 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 182 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 182 G C 1.462 176.314 174.900 -0.080 0.000 1.189 182 G CA 0.729 45.783 45.100 -0.077 0.000 0.789 182 G HN 0.333 nan 8.290 nan 0.000 0.533 183 I N 2.131 122.647 120.570 -0.091 0.000 2.181 183 I HA -0.271 3.899 4.170 0.000 0.000 0.247 183 I C 3.109 179.165 176.117 -0.102 0.000 1.081 183 I CA 1.593 62.837 61.300 -0.092 0.000 1.340 183 I CB -1.295 36.653 38.000 -0.086 0.000 1.036 183 I HN 0.283 nan 8.210 nan 0.000 0.417 184 A N -0.077 122.683 122.820 -0.101 0.000 1.878 184 A HA -0.074 4.246 4.320 0.000 0.000 0.213 184 A C 2.505 180.045 177.584 -0.074 0.000 1.192 184 A CA 1.195 53.173 52.037 -0.098 0.000 0.619 184 A CB -1.084 17.862 19.000 -0.090 0.000 0.837 184 A HN 0.220 nan 8.150 nan 0.000 0.446 185 V N 0.961 120.837 119.914 -0.064 0.000 2.688 185 V HA -0.221 3.899 4.120 0.000 0.000 0.256 185 V C 1.909 177.975 176.094 -0.046 0.000 1.084 185 V CA 2.407 64.679 62.300 -0.047 0.000 1.103 185 V CB -0.816 30.982 31.823 -0.042 0.000 0.688 185 V HN 0.558 nan 8.190 nan 0.000 0.480 186 N N 0.343 119.010 118.700 -0.056 0.000 2.305 186 N HA 0.058 4.798 4.740 0.000 0.000 0.179 186 N C 1.866 177.342 175.510 -0.055 0.000 1.019 186 N CA 1.361 54.380 53.050 -0.051 0.000 0.869 186 N CB -0.270 38.185 38.487 -0.053 0.000 1.000 186 N HN 0.513 nan 8.380 nan 0.000 0.431 187 A N 1.167 123.942 122.820 -0.074 0.000 2.076 187 A HA -0.058 4.262 4.320 0.000 0.000 0.220 187 A C 2.275 179.824 177.584 -0.059 0.000 1.160 187 A CA 0.899 52.886 52.037 -0.083 0.000 0.653 187 A CB -0.504 18.417 19.000 -0.132 0.000 0.801 187 A HN 0.193 nan 8.150 nan 0.000 0.455 188 L N -1.564 119.630 121.223 -0.048 0.000 2.102 188 L HA -0.070 4.270 4.340 0.000 0.000 0.202 188 L C 2.816 179.671 176.870 -0.025 0.000 1.076 188 L CA 0.585 55.406 54.840 -0.032 0.000 0.761 188 L CB -0.434 41.610 42.059 -0.025 0.000 0.921 188 L HN 0.278 nan 8.230 nan 0.000 0.444 189 R N 0.316 120.801 120.500 -0.026 0.000 2.094 189 R HA -0.211 4.129 4.340 0.000 0.000 0.239 189 R C 1.335 177.623 176.300 -0.019 0.000 1.137 189 R CA 1.104 57.192 56.100 -0.021 0.000 0.943 189 R CB -0.576 29.710 30.300 -0.023 0.000 0.850 189 R HN 0.385 nan 8.270 nan 0.000 0.433 190 Q N 0.494 120.280 119.800 -0.024 0.000 2.513 190 Q HA 0.217 4.557 4.340 0.000 0.000 0.227 190 Q C -0.864 175.126 176.000 -0.018 0.000 1.257 190 Q CA 0.156 55.946 55.803 -0.021 0.000 0.915 190 Q CB 0.115 28.838 28.738 -0.024 0.000 1.507 190 Q HN 0.487 nan 8.270 nan 0.000 0.543 191 G N 2.219 111.012 108.800 -0.012 0.000 2.421 191 G HA2 0.342 4.302 3.960 0.000 0.000 0.360 191 G HA3 0.342 4.302 3.960 0.000 0.000 0.360 191 G C -0.145 174.751 174.900 -0.006 0.000 1.219 191 G CA -0.415 44.680 45.100 -0.008 0.000 1.257 191 G HN 1.038 nan 8.290 nan 0.000 0.609 202 D N 0.208 120.605 120.400 -0.005 0.000 3.256 202 D HA 0.383 5.023 4.640 0.000 0.000 0.332 202 D C -0.298 175.999 176.300 -0.005 0.000 1.327 202 D CA 0.225 54.221 54.000 -0.005 0.000 0.735 202 D CB 1.218 42.013 40.800 -0.009 0.000 1.280 202 D HN 0.129 nan 8.370 nan 0.000 0.572 203 V N 0.608 120.520 119.914 -0.003 0.000 3.816 203 V HA 0.455 4.575 4.120 0.000 0.000 0.281 203 V C 1.210 177.304 176.094 0.000 0.000 1.027 203 V CA 0.456 62.755 62.300 -0.002 0.000 1.032 203 V CB 1.054 32.876 31.823 -0.001 0.000 1.226 203 V HN 0.369 nan 8.190 nan 0.000 0.448 204 A N 1.581 124.402 122.820 0.002 0.000 2.305 204 A HA 0.224 4.544 4.320 0.000 0.000 0.236 204 A C 1.020 178.611 177.584 0.011 0.000 1.392 204 A CA 0.985 53.026 52.037 0.006 0.000 1.205 204 A CB -0.800 18.203 19.000 0.005 0.000 0.881 204 A HN 0.743 nan 8.150 nan 0.000 0.558 205 S N 0.432 116.138 115.700 0.010 0.000 2.912 205 S HA 0.633 5.103 4.470 0.000 0.000 0.184 205 S C -0.263 174.347 174.600 0.018 0.000 1.390 205 S CA -0.429 57.778 58.200 0.012 0.000 1.088 205 S CB -0.825 62.379 63.200 0.006 0.000 1.284 205 S HN 0.438 nan 8.310 nan 0.000 0.502 206 L N 0.904 122.143 121.223 0.027 0.000 2.357 206 L HA 0.664 5.004 4.340 0.000 0.000 0.244 206 L C -0.498 176.410 176.870 0.062 0.000 1.115 206 L CA -1.004 53.860 54.840 0.040 0.000 0.919 206 L CB 1.743 43.823 42.059 0.035 0.000 1.532 206 L HN 0.257 nan 8.230 nan 0.000 0.416 207 E N 0.915 121.167 120.200 0.087 0.000 2.235 207 E HA 0.531 4.881 4.350 0.000 0.000 0.252 207 E C -1.998 174.677 176.600 0.126 0.000 0.886 207 E CA -0.390 56.087 56.400 0.128 0.000 0.767 207 E CB 1.931 31.737 29.700 0.177 0.000 1.205 207 E HN 0.336 nan 8.360 nan 0.000 0.421 208 V N 2.824 122.800 119.914 0.103 0.000 2.495 208 V HA 0.861 4.981 4.120 0.000 0.000 0.298 208 V C -0.175 175.963 176.094 0.074 0.000 1.031 208 V CA -0.452 61.905 62.300 0.094 0.000 0.871 208 V CB 1.282 33.136 31.823 0.052 0.000 0.988 208 V HN 0.789 nan 8.190 nan 0.000 0.432 209 A N 3.699 126.575 122.820 0.094 0.000 2.593 209 A HA 0.978 5.298 4.320 0.000 0.000 0.290 209 A C -1.427 176.192 177.584 0.058 0.000 1.126 209 A CA -0.665 51.338 52.037 -0.056 0.000 0.695 209 A CB 2.278 21.138 19.000 -0.233 0.000 1.290 209 A HN 1.071 nan 8.150 nan 0.000 0.414 210 V N -0.066 119.769 119.914 -0.132 0.000 3.147 210 V HA 0.665 4.785 4.120 0.000 0.000 0.306 210 V C -1.844 174.240 176.094 -0.017 0.000 1.209 210 V CA -0.571 61.796 62.300 0.113 0.000 1.023 210 V CB 2.075 33.998 31.823 0.168 0.000 1.059 210 V HN 0.916 nan 8.190 nan 0.000 0.435 211 L N 3.983 125.329 121.223 0.206 0.000 2.426 211 L HA 0.523 4.863 4.340 0.000 0.000 0.255 211 L C -0.274 176.650 176.870 0.091 0.000 1.080 211 L CA -0.104 54.846 54.840 0.183 0.000 0.960 211 L CB 0.461 42.725 42.059 0.341 0.000 1.326 211 L HN 0.689 nan 8.230 nan 0.000 0.441 212 D N 1.373 121.803 120.400 0.050 0.000 2.349 212 D HA -0.061 4.579 4.640 0.000 0.000 0.266 212 D C 1.005 177.308 176.300 0.004 0.000 1.293 212 D CA 0.387 54.393 54.000 0.010 0.000 0.926 212 D CB 0.938 41.753 40.800 0.025 0.000 1.090 212 D HN 0.568 nan 8.370 nan 0.000 0.502 213 Q N 2.650 122.429 119.800 -0.036 0.000 2.437 213 Q HA -0.152 4.188 4.340 0.000 0.000 0.210 213 Q C 1.498 177.493 176.000 -0.009 0.000 0.972 213 Q CA 1.036 56.829 55.803 -0.017 0.000 0.903 213 Q CB 0.184 28.896 28.738 -0.044 0.000 0.967 213 Q HN 0.533 nan 8.270 nan 0.000 0.486 214 S N -0.430 115.261 115.700 -0.014 0.000 2.402 214 S HA -0.076 4.394 4.470 0.000 0.000 0.229 214 S C 0.910 175.516 174.600 0.009 0.000 1.021 214 S CA -0.084 58.114 58.200 -0.003 0.000 0.974 214 S CB -0.085 63.114 63.200 -0.002 0.000 0.800 214 S HN 0.218 nan 8.310 nan 0.000 0.484 215 R N 2.980 123.490 120.500 0.016 0.000 2.698 215 R HA 0.174 4.514 4.340 0.000 0.000 0.266 215 R C -1.194 175.120 176.300 0.023 0.000 1.026 215 R CA -0.792 55.322 56.100 0.023 0.000 1.102 215 R CB 0.283 30.603 30.300 0.034 0.000 0.978 215 R HN 0.294 nan 8.270 nan 0.000 0.436 216 P HA -0.011 nan 4.420 nan 0.000 0.220 216 P C -0.079 177.232 177.300 0.019 0.000 1.154 216 P CA 1.264 64.375 63.100 0.018 0.000 0.830 216 P CB 0.596 32.305 31.700 0.014 0.000 0.803 217 R N -1.547 118.962 120.500 0.016 0.000 2.450 217 R HA 0.288 4.628 4.340 0.000 0.000 0.149 217 R C 2.499 178.801 176.300 0.004 0.000 1.895 217 R CA -0.470 55.632 56.100 0.004 0.000 1.488 217 R CB -0.470 29.824 30.300 -0.009 0.000 1.316 217 R HN -0.248 nan 8.270 nan 0.000 0.474 218 R N 1.142 121.644 120.500 0.002 0.000 2.113 218 R HA -0.133 4.207 4.340 0.000 0.000 0.244 218 R C 1.590 177.940 176.300 0.083 0.000 1.142 218 R CA 1.745 57.856 56.100 0.018 0.000 0.953 218 R CB -0.812 29.507 30.300 0.031 0.000 0.860 218 R HN 0.601 nan 8.270 nan 0.000 0.438 219 A N -0.701 122.172 122.820 0.089 0.000 4.395 219 A HA -0.291 4.029 4.320 0.000 0.000 0.264 219 A C 0.561 178.243 177.584 0.163 0.000 0.822 219 A CA 1.625 53.729 52.037 0.112 0.000 1.118 219 A CB -2.144 16.925 19.000 0.116 0.000 1.060 219 A HN 0.362 nan 8.150 nan 0.000 0.780 220 F N 0.731 120.704 119.950 0.038 0.000 2.408 220 F HA 0.676 5.203 4.527 0.000 0.000 0.344 220 F C 0.497 176.315 175.800 0.030 0.000 1.112 220 F CA -0.333 57.691 58.000 0.040 0.000 1.096 220 F CB 0.724 39.728 39.000 0.007 0.000 1.129 220 F HN 0.352 nan 8.300 nan 0.000 0.486 221 R N 5.871 126.128 120.500 -0.406 0.000 2.584 221 R HA 0.408 4.748 4.340 0.000 0.000 0.276 221 R C -1.329 174.770 176.300 -0.335 0.000 1.046 221 R CA -0.868 55.119 56.100 -0.189 0.000 0.906 221 R CB 1.768 32.025 30.300 -0.071 0.000 1.215 221 R HN 0.815 nan 8.270 nan 0.000 0.449 222 R N 3.665 124.098 120.500 -0.111 0.000 2.368 222 R HA 0.418 4.758 4.340 0.000 0.000 0.302 222 R C -0.222 176.068 176.300 -0.017 0.000 1.002 222 R CA -0.491 55.572 56.100 -0.061 0.000 0.929 222 R CB 1.089 31.424 30.300 0.058 0.000 1.073 222 R HN 0.479 nan 8.270 nan 0.000 0.464 223 I N 3.825 124.390 120.570 -0.008 0.000 2.291 223 I HA 0.168 4.338 4.170 0.000 0.000 0.292 223 I C 1.037 177.171 176.117 0.028 0.000 1.064 223 I CA -0.269 61.038 61.300 0.011 0.000 1.269 223 I CB 1.234 39.239 38.000 0.008 0.000 1.418 223 I HN 0.736 nan 8.210 nan 0.000 0.485 224 A N 5.212 128.049 122.820 0.029 0.000 2.199 224 A HA 0.237 4.557 4.320 0.000 0.000 0.300 224 A C 1.592 179.194 177.584 0.030 0.000 1.308 224 A CA 0.909 52.967 52.037 0.035 0.000 0.886 224 A CB -0.602 18.416 19.000 0.031 0.000 1.139 224 A HN 0.816 nan 8.150 nan 0.000 0.513 225 G N -2.616 106.200 108.800 0.027 0.000 2.447 225 G HA2 0.080 4.040 3.960 0.000 0.000 0.211 225 G HA3 0.080 4.040 3.960 0.000 0.000 0.211 225 G C 1.337 176.246 174.900 0.015 0.000 1.184 225 G CA 1.255 46.368 45.100 0.021 0.000 0.813 225 G HN 0.646 nan 8.290 nan 0.000 0.540 226 T N 1.982 116.544 114.554 0.015 0.000 2.737 226 T HA -0.079 4.271 4.350 0.000 0.000 0.269 226 T C 2.640 177.345 174.700 0.009 0.000 1.040 226 T CA 1.652 63.759 62.100 0.011 0.000 1.142 226 T CB -0.271 68.604 68.868 0.011 0.000 0.861 226 T HN 0.346 nan 8.240 nan 0.000 0.456 227 A N 0.280 123.107 122.820 0.011 0.000 2.067 227 A HA 0.277 4.597 4.320 0.000 0.000 0.217 227 A C 2.221 179.808 177.584 0.005 0.000 1.156 227 A CA 0.513 52.556 52.037 0.009 0.000 0.683 227 A CB -0.503 18.504 19.000 0.012 0.000 0.808 227 A HN 0.461 nan 8.150 nan 0.000 0.455 228 L N -0.810 120.417 121.223 0.006 0.000 2.131 228 L HA -0.081 4.259 4.340 0.000 0.000 0.206 228 L C 2.427 179.295 176.870 -0.002 0.000 1.087 228 L CA 0.812 55.654 54.840 0.002 0.000 0.767 228 L CB -0.283 41.781 42.059 0.009 0.000 0.917 228 L HN 0.345 nan 8.230 nan 0.000 0.441 229 E N 0.390 120.590 120.200 0.000 0.000 2.086 229 E HA -0.306 4.044 4.350 0.000 0.000 0.200 229 E C 1.637 178.233 176.600 -0.006 0.000 1.012 229 E CA 1.439 57.837 56.400 -0.002 0.000 0.812 229 E CB -0.328 29.372 29.700 0.000 0.000 0.743 229 E HN 0.625 nan 8.360 nan 0.000 0.453 230 Q N -0.184 119.613 119.800 -0.006 0.000 2.307 230 Q HA 0.143 4.483 4.340 0.000 0.000 0.216 230 Q C 1.322 177.314 176.000 -0.014 0.000 0.931 230 Q CA 0.034 55.832 55.803 -0.008 0.000 0.953 230 Q CB 0.201 28.936 28.738 -0.005 0.000 1.006 230 Q HN 0.224 nan 8.270 nan 0.000 0.472 231 L N -2.076 119.135 121.223 -0.019 0.000 3.048 231 L HA 0.187 4.527 4.340 0.000 0.000 0.278 231 L C 0.138 176.987 176.870 -0.035 0.000 1.057 231 L CA -0.105 54.717 54.840 -0.030 0.000 1.073 231 L CB 0.945 42.984 42.059 -0.034 0.000 1.802 231 L HN -0.005 nan 8.230 nan 0.000 0.562 232 V N 4.696 124.594 119.914 -0.026 0.000 2.372 232 V HA 0.346 4.466 4.120 0.000 0.000 0.261 232 V C -1.792 174.287 176.094 -0.024 0.000 1.055 232 V CA -1.453 60.831 62.300 -0.026 0.000 0.930 232 V CB 0.667 32.479 31.823 -0.018 0.000 1.031 232 V HN 0.012 nan 8.190 nan 0.000 0.479 233 P HA 0.401 nan 4.420 nan 0.000 0.274 233 P C -0.355 176.932 177.300 -0.022 0.000 1.246 233 P CA -0.286 62.799 63.100 -0.026 0.000 0.795 233 P CB 1.421 33.102 31.700 -0.031 0.000 1.006 234 A N 1.096 123.905 122.820 -0.019 0.000 2.274 234 A HA 0.503 4.823 4.320 0.000 0.000 0.297 234 A C 0.513 178.087 177.584 -0.017 0.000 1.191 234 A CA -0.464 51.563 52.037 -0.016 0.000 0.889 234 A CB 0.269 19.261 19.000 -0.013 0.000 1.294 234 A HN 0.678 nan 8.150 nan 0.000 0.506 235 E N 0.000 120.191 120.200 -0.015 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 235 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440