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 1q5q_1_D 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 0.000 177.593 177.584 0.015 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.005 19.000 0.009 0.000 0.831 10 E N -0.283 119.929 120.200 0.021 0.000 2.358 10 E HA -0.089 4.261 4.350 0.000 0.000 0.195 10 E C 1.623 178.245 176.600 0.037 0.000 1.010 10 E CA 0.949 57.369 56.400 0.033 0.000 0.856 10 E CB 0.039 29.758 29.700 0.031 0.000 0.795 10 E HN 0.451 nan 8.360 nan 0.000 0.504 11 Q N 0.308 120.123 119.800 0.025 0.000 2.187 11 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 11 Q C 2.101 178.113 176.000 0.019 0.000 0.957 11 Q CA 0.462 56.279 55.803 0.024 0.000 0.857 11 Q CB 0.145 28.893 28.738 0.016 0.000 0.929 11 Q HN 0.403 nan 8.270 nan 0.000 0.453 12 I N 0.671 121.244 120.570 0.006 0.000 2.099 12 I HA -0.284 3.886 4.170 0.000 0.000 0.239 12 I C 2.107 178.212 176.117 -0.021 0.000 1.066 12 I CA 1.267 62.557 61.300 -0.017 0.000 1.324 12 I CB -1.184 36.796 38.000 -0.033 0.000 1.037 12 I HN 0.231 nan 8.210 nan 0.000 0.401 13 M N -0.116 119.487 119.600 0.005 0.000 2.279 13 M HA -0.176 4.304 4.480 0.000 0.000 0.264 13 M C 2.282 178.681 176.300 0.166 0.000 1.062 13 M CA 1.275 56.612 55.300 0.062 0.000 1.099 13 M CB -1.490 31.203 32.600 0.155 0.000 1.394 13 M HN 0.176 nan 8.290 nan 0.000 0.426 14 R N 1.178 121.743 120.500 0.108 0.000 2.070 14 R HA -0.125 4.215 4.340 0.000 0.000 0.233 14 R C 1.670 178.029 176.300 0.099 0.000 1.137 14 R CA 1.809 57.974 56.100 0.108 0.000 0.945 14 R CB -0.376 29.964 30.300 0.067 0.000 0.845 14 R HN 0.274 nan 8.270 nan 0.000 0.430 15 D N -0.165 120.269 120.400 0.056 0.000 2.097 15 D HA -0.117 4.523 4.640 0.000 0.000 0.197 15 D C 1.965 178.287 176.300 0.035 0.000 0.984 15 D CA 1.004 55.024 54.000 0.034 0.000 0.826 15 D CB -0.173 40.632 40.800 0.008 0.000 0.973 15 D HN 0.185 nan 8.370 nan 0.000 0.460 16 R N 0.630 121.138 120.500 0.013 0.000 2.103 16 R HA -0.095 4.245 4.340 0.000 0.000 0.242 16 R C 2.352 178.758 176.300 0.177 0.000 1.142 16 R CA 0.967 57.054 56.100 -0.023 0.000 0.960 16 R CB -0.911 29.198 30.300 -0.319 0.000 0.858 16 R HN 0.112 nan 8.270 nan 0.000 0.439 17 S N 0.634 116.546 115.700 0.353 0.000 2.368 17 S HA -0.125 4.345 4.470 0.000 0.000 0.225 17 S C 1.802 176.442 174.600 0.067 0.000 1.030 17 S CA 1.044 59.484 58.200 0.400 0.000 0.999 17 S CB 0.043 63.505 63.200 0.436 0.000 0.844 17 S HN 0.221 nan 8.310 nan 0.000 0.459 18 E N 1.095 121.334 120.200 0.065 0.000 2.077 18 E HA -0.102 4.248 4.350 0.000 0.000 0.193 18 E C 2.131 178.706 176.600 -0.042 0.000 0.989 18 E CA 0.850 57.256 56.400 0.009 0.000 0.800 18 E CB -0.659 29.056 29.700 0.026 0.000 0.746 18 E HN 0.565 nan 8.360 nan 0.000 0.452 19 L N 0.493 121.695 121.223 -0.034 0.000 2.012 19 L HA -0.226 4.114 4.340 0.000 0.000 0.210 19 L C 2.280 179.090 176.870 -0.100 0.000 1.073 19 L CA 1.911 56.723 54.840 -0.046 0.000 0.748 19 L CB -0.261 41.782 42.059 -0.025 0.000 0.891 19 L HN 0.068 nan 8.230 nan 0.000 0.431 20 A N -0.099 122.599 122.820 -0.204 0.000 1.855 20 A HA -0.250 4.070 4.320 0.000 0.000 0.215 20 A C 2.443 179.800 177.584 -0.379 0.000 1.191 20 A CA 1.697 53.507 52.037 -0.378 0.000 0.613 20 A CB -0.725 17.760 19.000 -0.858 0.000 0.829 20 A HN 0.526 nan 8.150 nan 0.000 0.442 21 R N 0.038 120.290 120.500 -0.413 0.000 2.096 21 R HA -0.198 4.142 4.340 0.000 0.000 0.240 21 R C 2.137 178.401 176.300 -0.059 0.000 1.139 21 R CA 2.109 58.115 56.100 -0.156 0.000 0.952 21 R CB -0.287 29.991 30.300 -0.038 0.000 0.854 21 R HN 0.543 nan 8.270 nan 0.000 0.436 22 K N -0.848 119.519 120.400 -0.054 0.000 2.026 22 K HA -0.075 4.245 4.320 0.000 0.000 0.208 22 K C 2.121 178.712 176.600 -0.015 0.000 1.048 22 K CA 1.346 57.620 56.287 -0.021 0.000 0.929 22 K CB -0.361 32.129 32.500 -0.016 0.000 0.713 22 K HN 0.391 nan 8.250 nan 0.000 0.439 23 G N 1.465 110.248 108.800 -0.029 0.000 2.442 23 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 23 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 23 G C 1.490 176.399 174.900 0.014 0.000 1.141 23 G CA 0.802 45.897 45.100 -0.008 0.000 0.763 23 G HN 0.157 nan 8.290 nan 0.000 0.554 24 I N 1.004 121.580 120.570 0.010 0.000 2.333 24 I HA -0.023 4.147 4.170 0.000 0.000 0.246 24 I C 3.172 179.313 176.117 0.040 0.000 1.106 24 I CA 0.796 62.121 61.300 0.042 0.000 1.411 24 I CB -0.149 37.885 38.000 0.057 0.000 1.082 24 I HN 0.212 nan 8.210 nan 0.000 0.420 25 A N 0.563 123.400 122.820 0.028 0.000 2.067 25 A HA -0.188 4.132 4.320 0.000 0.000 0.219 25 A C 2.379 179.979 177.584 0.026 0.000 1.158 25 A CA 1.209 53.263 52.037 0.028 0.000 0.661 25 A CB -0.610 18.404 19.000 0.024 0.000 0.801 25 A HN 0.341 nan 8.150 nan 0.000 0.452 26 R N -0.505 120.009 120.500 0.024 0.000 2.240 26 R HA 0.052 4.392 4.340 0.000 0.000 0.203 26 R C 1.209 177.528 176.300 0.032 0.000 1.011 26 R CA 0.643 56.757 56.100 0.023 0.000 1.007 26 R CB -0.160 30.151 30.300 0.018 0.000 0.911 26 R HN 0.480 nan 8.270 nan 0.000 0.468 27 G N -0.061 108.764 108.800 0.043 0.000 2.537 27 G HA2 0.282 4.242 3.960 0.000 0.000 0.297 27 G HA3 0.282 4.242 3.960 0.000 0.000 0.297 27 G C -0.571 174.357 174.900 0.047 0.000 1.310 27 G CA -0.709 44.423 45.100 0.055 0.000 1.027 27 G HN 0.165 nan 8.290 nan 0.000 0.505 28 R N -1.082 119.450 120.500 0.053 0.000 2.668 28 R HA 0.486 4.826 4.340 0.000 0.000 0.268 28 R C -0.090 176.232 176.300 0.037 0.000 1.232 28 R CA -0.322 55.803 56.100 0.042 0.000 1.166 28 R CB 0.454 30.780 30.300 0.044 0.000 1.179 28 R HN 0.424 nan 8.270 nan 0.000 0.606 29 S N -0.505 115.213 115.700 0.030 0.000 2.704 29 S HA 0.606 5.076 4.470 0.000 0.000 0.305 29 S C -0.855 173.759 174.600 0.024 0.000 1.107 29 S CA -0.783 57.431 58.200 0.025 0.000 0.993 29 S CB 2.080 65.293 63.200 0.023 0.000 1.110 29 S HN 0.255 nan 8.310 nan 0.000 0.534 30 V N 1.352 121.279 119.914 0.022 0.000 2.888 30 V HA 0.566 4.686 4.120 0.000 0.000 0.309 30 V C -1.194 174.925 176.094 0.040 0.000 1.114 30 V CA -0.654 61.666 62.300 0.033 0.000 0.940 30 V CB 2.095 33.929 31.823 0.018 0.000 1.021 30 V HN 0.651 nan 8.190 nan 0.000 0.426 31 V N 3.956 123.899 119.914 0.049 0.000 2.588 31 V HA 0.661 4.781 4.120 0.000 0.000 0.304 31 V C -0.652 175.463 176.094 0.036 0.000 1.042 31 V CA -0.617 61.708 62.300 0.042 0.000 0.877 31 V CB 2.017 33.844 31.823 0.007 0.000 0.996 31 V HN 0.603 nan 8.190 nan 0.000 0.425 32 V N 6.145 126.076 119.914 0.028 0.000 2.531 32 V HA 0.725 4.845 4.120 0.000 0.000 0.301 32 V C -0.657 175.426 176.094 -0.018 0.000 1.034 32 V CA -0.532 61.724 62.300 -0.073 0.000 0.865 32 V CB 1.589 33.361 31.823 -0.085 0.000 0.995 32 V HN 0.813 nan 8.190 nan 0.000 0.424 33 L N 1.924 123.121 121.223 -0.043 0.000 2.469 33 L HA 0.851 5.191 4.340 0.000 0.000 0.256 33 L C -0.311 176.659 176.870 0.166 0.000 1.006 33 L CA -0.523 54.374 54.840 0.096 0.000 0.832 33 L CB 1.855 44.011 42.059 0.162 0.000 1.421 33 L HN 0.359 nan 8.230 nan 0.000 0.410 34 T N 2.445 117.157 114.554 0.263 0.000 2.771 34 T HA 0.741 5.091 4.350 0.000 0.000 0.291 34 T C -0.589 174.375 174.700 0.441 0.000 0.954 34 T CA 0.109 62.387 62.100 0.296 0.000 1.045 34 T CB 0.282 69.293 68.868 0.240 0.000 0.917 34 T HN 0.603 nan 8.240 nan 0.000 0.484 35 F N 0.998 120.993 119.950 0.076 0.000 2.980 35 F HA 0.617 5.144 4.527 -0.000 0.000 0.335 35 F C 1.353 177.163 175.800 0.016 0.000 1.210 35 F CA -1.627 56.395 58.000 0.036 0.000 0.986 35 F CB 0.674 39.678 39.000 0.008 0.000 1.469 35 F HN 0.379 nan 8.300 nan 0.000 0.519 36 R N 0.174 120.632 120.500 -0.070 0.000 2.096 36 R HA -0.142 4.198 4.340 0.000 0.000 0.240 36 R C 0.802 176.850 176.300 -0.419 0.000 1.139 36 R CA 2.599 58.595 56.100 -0.174 0.000 0.952 36 R CB -0.619 29.693 30.300 0.021 0.000 0.854 36 R HN 0.755 nan 8.270 nan 0.000 0.436 37 D N -1.644 118.227 120.400 -0.882 0.000 2.333 37 D HA 0.133 4.773 4.640 0.000 0.000 0.208 37 D C 1.028 176.944 176.300 -0.639 0.000 0.984 37 D CA 1.156 54.777 54.000 -0.631 0.000 0.873 37 D CB 1.147 41.748 40.800 -0.331 0.000 0.935 37 D HN 0.547 nan 8.370 nan 0.000 0.521 38 G N -0.445 107.773 108.800 -0.970 0.000 1.969 38 G HA2 0.018 3.978 3.960 0.000 0.000 0.055 38 G HA3 0.018 3.978 3.960 0.000 0.000 0.055 38 G C -1.235 173.494 174.900 -0.285 0.000 0.734 38 G CA -0.134 44.707 45.100 -0.432 0.000 1.109 38 G HN 0.071 nan 8.290 nan 0.000 0.348 39 V N 1.113 121.022 119.914 -0.010 0.000 2.789 39 V HA 0.777 4.897 4.120 0.000 0.000 0.311 39 V C -1.020 175.207 176.094 0.221 0.000 1.073 39 V CA -0.590 61.775 62.300 0.109 0.000 0.921 39 V CB 1.800 33.584 31.823 -0.065 0.000 1.009 39 V HN 0.920 nan 8.190 nan 0.000 0.426 40 L N 4.202 125.461 121.223 0.060 0.000 2.346 40 L HA 0.748 5.088 4.340 0.000 0.000 0.276 40 L C -1.412 175.260 176.870 -0.331 0.000 1.006 40 L CA 0.030 54.817 54.840 -0.087 0.000 0.817 40 L CB 1.471 43.377 42.059 -0.255 0.000 1.272 40 L HN 0.475 nan 8.230 nan 0.000 0.421 41 F N 4.748 124.729 119.950 0.052 0.000 2.426 41 F HA 0.641 5.168 4.527 0.000 0.000 0.348 41 F C -0.289 175.524 175.800 0.021 0.000 1.124 41 F CA -0.753 57.280 58.000 0.055 0.000 1.008 41 F CB 1.950 41.010 39.000 0.099 0.000 1.139 41 F HN 0.094 nan 8.300 nan 0.000 0.452 42 V N 3.392 123.400 119.914 0.156 0.000 2.419 42 V HA 0.784 4.904 4.120 0.000 0.000 0.287 42 V C -0.462 175.688 176.094 0.094 0.000 1.017 42 V CA -0.714 61.640 62.300 0.090 0.000 0.844 42 V CB 1.259 33.095 31.823 0.021 0.000 1.011 42 V HN 0.867 nan 8.190 nan 0.000 0.429 43 A N 3.650 126.531 122.820 0.101 0.000 2.386 43 A HA 0.785 5.105 4.320 0.000 0.000 0.311 43 A C -0.327 177.297 177.584 0.067 0.000 1.068 43 A CA -0.703 51.384 52.037 0.083 0.000 0.743 43 A CB 1.097 20.155 19.000 0.096 0.000 1.258 43 A HN 0.758 nan 8.150 nan 0.000 0.429 44 E N 1.469 121.700 120.200 0.052 0.000 2.166 44 E HA 0.270 4.620 4.350 0.000 0.000 0.279 44 E C -0.903 175.731 176.600 0.056 0.000 1.095 44 E CA -0.054 56.373 56.400 0.045 0.000 0.888 44 E CB 0.516 30.237 29.700 0.035 0.000 1.041 44 E HN 0.476 nan 8.360 nan 0.000 0.414 45 N N 4.084 122.817 118.700 0.056 0.000 2.616 45 N HA 0.115 4.855 4.740 0.000 0.000 0.281 45 N C -2.322 173.211 175.510 0.038 0.000 1.145 45 N CA -1.538 51.546 53.050 0.057 0.000 0.919 45 N CB 1.388 39.927 38.487 0.087 0.000 1.509 45 N HN 0.084 nan 8.380 nan 0.000 0.537 46 P HA -0.027 nan 4.420 nan 0.000 0.223 46 P C 0.265 177.563 177.300 -0.004 0.000 1.151 46 P CA 0.470 63.575 63.100 0.008 0.000 0.787 46 P CB 0.400 32.100 31.700 0.001 0.000 0.788 47 S N -0.099 115.589 115.700 -0.020 0.000 2.610 47 S HA 0.298 4.768 4.470 0.000 0.000 0.273 47 S C 1.124 175.696 174.600 -0.046 0.000 1.274 47 S CA -0.023 58.145 58.200 -0.052 0.000 1.023 47 S CB 0.445 63.581 63.200 -0.108 0.000 0.962 47 S HN 0.205 nan 8.310 nan 0.000 0.523 48 T N 0.775 115.297 114.554 -0.053 0.000 3.040 48 T HA 0.442 4.792 4.350 0.000 0.000 0.266 48 T C 1.148 175.792 174.700 -0.095 0.000 1.005 48 T CA 0.211 62.304 62.100 -0.011 0.000 0.906 48 T CB 0.289 69.180 68.868 0.039 0.000 1.082 48 T HN 0.531 nan 8.240 nan 0.000 0.531 49 A N 1.464 124.170 122.820 -0.190 0.000 1.942 49 A HA 0.593 4.913 4.320 0.000 0.000 0.209 49 A C 0.788 178.118 177.584 -0.424 0.000 1.214 49 A CA 0.074 51.984 52.037 -0.211 0.000 0.686 49 A CB -0.040 18.889 19.000 -0.119 0.000 0.871 49 A HN 0.487 nan 8.150 nan 0.000 0.460 50 L N 2.402 123.372 121.223 -0.423 0.000 2.265 50 L HA 0.380 4.720 4.340 0.000 0.000 0.289 50 L C -0.468 176.197 176.870 -0.342 0.000 1.033 50 L CA -0.749 53.852 54.840 -0.397 0.000 0.814 50 L CB 0.818 42.571 42.059 -0.509 0.000 1.203 50 L HN 0.360 nan 8.230 nan 0.000 0.423 51 H N 2.672 121.875 119.070 0.222 0.000 2.544 51 H HA 0.384 4.940 4.556 0.000 0.000 0.342 51 H C -0.246 175.334 175.328 0.419 0.000 1.185 51 H CA -0.648 55.557 56.048 0.262 0.000 1.264 51 H CB 2.114 32.001 29.762 0.208 0.000 1.607 51 H HN 0.507 nan 8.280 nan 0.000 0.550 52 K N 0.304 120.958 120.400 0.423 0.000 2.477 52 K HA 0.278 4.598 4.320 0.000 0.000 0.208 52 K C -0.469 176.224 176.600 0.155 0.000 1.117 52 K CA 0.151 56.592 56.287 0.258 0.000 1.039 52 K CB 1.426 33.980 32.500 0.091 0.000 0.937 52 K HN 0.091 nan 8.250 nan 0.000 0.570 53 V N 0.745 120.787 119.914 0.214 0.000 2.735 53 V HA 0.527 4.647 4.120 0.000 0.000 0.310 53 V C -0.654 175.500 176.094 0.099 0.000 1.061 53 V CA -0.811 61.546 62.300 0.095 0.000 0.913 53 V CB 1.816 33.666 31.823 0.045 0.000 1.005 53 V HN 0.149 nan 8.190 nan 0.000 0.428 54 S N 2.151 117.815 115.700 -0.059 0.000 2.567 54 S HA 0.431 4.901 4.470 0.000 0.000 0.270 54 S C -1.174 172.885 174.600 -0.903 0.000 1.152 54 S CA -0.665 57.289 58.200 -0.410 0.000 0.835 54 S CB 1.831 64.915 63.200 -0.193 0.000 1.115 54 S HN 0.972 nan 8.310 nan 0.000 0.459 55 E N 2.164 121.495 120.200 -1.448 0.000 2.373 55 E HA 0.345 4.695 4.350 0.000 0.000 0.267 55 E C 0.011 176.397 176.600 -0.357 0.000 1.032 55 E CA -0.412 55.352 56.400 -1.059 0.000 0.889 55 E CB 0.593 29.799 29.700 -0.822 0.000 0.984 55 E HN 0.662 nan 8.360 nan 0.000 0.425 56 L N 3.094 124.259 121.223 -0.096 0.000 2.453 56 L HA 0.242 4.582 4.340 0.000 0.000 0.190 56 L C 0.210 177.187 176.870 0.179 0.000 1.093 56 L CA 0.068 54.941 54.840 0.054 0.000 0.834 56 L CB 0.293 42.455 42.059 0.171 0.000 1.090 56 L HN 0.626 nan 8.230 nan 0.000 0.489 57 Y N -0.916 119.396 120.300 0.020 0.000 2.974 57 Y HA 0.151 4.701 4.550 0.000 0.000 0.310 57 Y C 0.589 176.526 175.900 0.062 0.000 1.551 57 Y CA -0.984 57.137 58.100 0.034 0.000 1.084 57 Y CB 0.374 38.862 38.460 0.048 0.000 1.446 57 Y HN -0.081 nan 8.280 nan 0.000 0.472 58 D N 0.312 120.551 120.400 -0.268 0.000 2.126 58 D HA -0.155 4.485 4.640 0.000 0.000 0.190 58 D C 0.898 177.241 176.300 0.072 0.000 1.001 58 D CA 1.846 55.765 54.000 -0.135 0.000 0.841 58 D CB 0.118 40.821 40.800 -0.162 0.000 0.949 58 D HN 0.294 nan 8.370 nan 0.000 0.446 59 R N -0.270 120.326 120.500 0.159 0.000 2.613 59 R HA 0.344 4.684 4.340 0.000 0.000 0.361 59 R C -0.176 176.262 176.300 0.229 0.000 1.072 59 R CA -0.169 56.038 56.100 0.177 0.000 1.089 59 R CB 0.400 30.790 30.300 0.149 0.000 1.343 59 R HN 0.194 nan 8.270 nan 0.000 0.571 60 L N -0.304 121.073 121.223 0.258 0.000 2.362 60 L HA 0.747 5.087 4.340 0.000 0.000 0.271 60 L C 0.319 177.362 176.870 0.290 0.000 1.002 60 L CA -1.073 53.936 54.840 0.282 0.000 0.818 60 L CB 2.334 44.554 42.059 0.268 0.000 1.298 60 L HN 0.032 nan 8.230 nan 0.000 0.420 61 G N 1.074 110.096 108.800 0.370 0.000 2.519 61 G HA2 0.673 4.633 3.960 0.000 0.000 0.307 61 G HA3 0.673 4.633 3.960 0.000 0.000 0.307 61 G C -2.111 172.974 174.900 0.308 0.000 1.266 61 G CA -0.352 44.947 45.100 0.331 0.000 0.970 61 G HN 0.345 nan 8.290 nan 0.000 0.481 62 F N 1.111 120.993 119.950 -0.114 0.000 2.540 62 F HA 0.793 5.320 4.527 -0.000 0.000 0.317 62 F C -0.277 175.423 175.800 -0.167 0.000 1.104 62 F CA -0.805 57.160 58.000 -0.058 0.000 0.913 62 F CB 2.254 41.230 39.000 -0.039 0.000 1.170 62 F HN 0.780 nan 8.300 nan 0.000 0.450 63 A N 3.995 126.433 122.820 -0.636 0.000 2.488 63 A HA 0.959 5.279 4.320 0.000 0.000 0.298 63 A C -1.790 175.310 177.584 -0.806 0.000 1.044 63 A CA -0.072 51.684 52.037 -0.469 0.000 0.693 63 A CB 1.227 20.233 19.000 0.011 0.000 1.272 63 A HN 1.657 nan 8.150 nan 0.000 0.402 64 A N 0.565 122.955 122.820 -0.716 0.000 2.594 64 A HA 0.931 5.251 4.320 0.000 0.000 0.291 64 A C -0.646 176.504 177.584 -0.723 0.000 1.105 64 A CA -0.049 51.523 52.037 -0.775 0.000 0.694 64 A CB 1.277 19.715 19.000 -0.936 0.000 1.291 64 A HN 2.340 nan 8.150 nan 0.000 0.410 65 V N -2.090 117.547 119.914 -0.462 0.000 3.078 65 V HA 1.034 5.154 4.120 0.000 0.000 0.311 65 V C 0.352 176.483 176.094 0.063 0.000 1.138 65 V CA 0.167 62.352 62.300 -0.191 0.000 1.007 65 V CB 0.886 32.674 31.823 -0.058 0.000 1.045 65 V HN 2.886 nan 8.190 nan 0.000 0.432 66 G N 1.322 110.266 108.800 0.240 0.000 2.341 66 G HA2 -0.052 3.908 3.960 0.000 0.000 0.196 66 G HA3 -0.052 3.908 3.960 0.000 0.000 0.196 66 G C -0.649 174.462 174.900 0.352 0.000 1.231 66 G CA -0.208 45.057 45.100 0.275 0.000 1.155 66 G HN 1.040 nan 8.290 nan 0.000 0.529 67 K N 0.395 120.915 120.400 0.201 0.000 2.349 67 K HA 0.393 4.713 4.320 0.000 0.000 0.288 67 K C 1.135 177.589 176.600 -0.243 0.000 1.058 67 K CA -0.242 56.059 56.287 0.024 0.000 0.953 67 K CB 0.427 32.884 32.500 -0.072 0.000 0.997 67 K HN 0.554 nan 8.250 nan 0.000 0.477 68 Y N 5.593 125.602 120.300 -0.486 0.000 2.053 68 Y HA -0.397 4.153 4.550 0.000 0.000 0.277 68 Y C 1.991 177.342 175.900 -0.915 0.000 1.159 68 Y CA 2.590 60.031 58.100 -1.099 0.000 1.125 68 Y CB -0.189 37.988 38.460 -0.472 0.000 0.969 68 Y HN 0.828 nan 8.280 nan 0.000 0.492 69 N N 0.458 118.848 118.700 -0.516 0.000 2.258 69 N HA -0.235 4.505 4.740 0.000 0.000 0.187 69 N C 1.299 176.514 175.510 -0.493 0.000 1.012 69 N CA 2.129 54.900 53.050 -0.464 0.000 0.870 69 N CB -0.664 37.711 38.487 -0.187 0.000 0.977 69 N HN 0.672 nan 8.380 nan 0.000 0.434 70 E N -0.058 119.826 120.200 -0.526 0.000 2.086 70 E HA -0.057 4.293 4.350 0.000 0.000 0.190 70 E C 1.722 178.227 176.600 -0.158 0.000 0.975 70 E CA 1.009 57.102 56.400 -0.511 0.000 0.813 70 E CB -0.323 28.863 29.700 -0.857 0.000 0.768 70 E HN 0.600 nan 8.360 nan 0.000 0.457 71 F N 1.487 121.388 119.950 -0.081 0.000 2.456 71 F HA 0.145 4.672 4.527 0.000 0.000 0.298 71 F C 2.017 177.817 175.800 -0.000 0.000 1.104 71 F CA 0.679 58.719 58.000 0.068 0.000 1.435 71 F CB -0.424 38.652 39.000 0.128 0.000 1.078 71 F HN -0.131 nan 8.300 nan 0.000 0.546 72 E N 1.438 121.435 120.200 -0.339 0.000 2.106 72 E HA -0.224 4.126 4.350 0.000 0.000 0.192 72 E C 2.060 178.563 176.600 -0.162 0.000 0.984 72 E CA 1.496 57.696 56.400 -0.332 0.000 0.806 72 E CB -0.694 28.467 29.700 -0.899 0.000 0.750 72 E HN 0.426 nan 8.360 nan 0.000 0.458 73 N N 0.403 119.029 118.700 -0.123 0.000 2.084 73 N HA -0.138 4.602 4.740 0.000 0.000 0.190 73 N C 1.867 177.428 175.510 0.084 0.000 1.030 73 N CA 1.416 54.463 53.050 -0.004 0.000 0.849 73 N CB -0.215 38.304 38.487 0.054 0.000 1.012 73 N HN 0.311 nan 8.380 nan 0.000 0.423 74 L N 0.618 121.953 121.223 0.186 0.000 2.201 74 L HA -0.030 4.310 4.340 0.000 0.000 0.212 74 L C 2.808 179.789 176.870 0.184 0.000 1.105 74 L CA 0.540 55.551 54.840 0.285 0.000 0.775 74 L CB -0.342 41.926 42.059 0.348 0.000 0.913 74 L HN 0.213 nan 8.230 nan 0.000 0.440 75 R N 0.584 121.018 120.500 -0.110 0.000 2.066 75 R HA -0.132 4.208 4.340 0.000 0.000 0.232 75 R C 2.488 178.626 176.300 -0.270 0.000 1.131 75 R CA 1.275 57.002 56.100 -0.623 0.000 0.955 75 R CB -0.014 29.824 30.300 -0.769 0.000 0.851 75 R HN 0.283 nan 8.270 nan 0.000 0.432 76 R N -0.017 120.403 120.500 -0.133 0.000 2.073 76 R HA -0.078 4.262 4.340 0.000 0.000 0.234 76 R C 2.379 178.663 176.300 -0.027 0.000 1.134 76 R CA 1.351 57.407 56.100 -0.073 0.000 0.952 76 R CB -0.442 29.830 30.300 -0.046 0.000 0.850 76 R HN 0.249 nan 8.270 nan 0.000 0.433 77 A N 1.067 123.895 122.820 0.013 0.000 1.908 77 A HA -0.130 4.190 4.320 0.000 0.000 0.218 77 A C 2.423 180.004 177.584 -0.004 0.000 1.181 77 A CA 1.902 53.951 52.037 0.020 0.000 0.627 77 A CB -1.203 17.826 19.000 0.048 0.000 0.818 77 A HN 0.490 nan 8.150 nan 0.000 0.445 78 G N -0.119 108.688 108.800 0.011 0.000 2.418 78 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 78 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 78 G C 1.526 176.431 174.900 0.009 0.000 1.158 78 G CA 1.103 46.183 45.100 -0.033 0.000 0.771 78 G HN 0.493 nan 8.290 nan 0.000 0.545 79 I N 0.266 120.829 120.570 -0.010 0.000 2.226 79 I HA -0.151 4.019 4.170 0.000 0.000 0.245 79 I C 2.783 178.908 176.117 0.013 0.000 1.100 79 I CA 0.428 61.731 61.300 0.005 0.000 1.374 79 I CB -0.277 37.707 38.000 -0.026 0.000 1.057 79 I HN 0.023 nan 8.210 nan 0.000 0.413 80 V N 0.582 120.500 119.914 0.006 0.000 2.255 80 V HA -0.368 3.752 4.120 0.000 0.000 0.247 80 V C 2.532 178.628 176.094 0.003 0.000 1.051 80 V CA 2.527 64.829 62.300 0.005 0.000 1.018 80 V CB -0.900 30.927 31.823 0.007 0.000 0.641 80 V HN 0.499 nan 8.190 nan 0.000 0.445 81 H N 0.425 119.442 119.070 -0.088 0.000 2.319 81 H HA -0.140 4.416 4.556 0.000 0.000 0.299 81 H C 2.109 177.355 175.328 -0.136 0.000 1.092 81 H CA 2.144 58.125 56.048 -0.112 0.000 1.302 81 H CB -0.260 29.404 29.762 -0.162 0.000 1.373 81 H HN 0.374 nan 8.280 nan 0.000 0.497 82 A N 0.416 123.138 122.820 -0.163 0.000 1.873 82 A HA -0.161 4.159 4.320 0.000 0.000 0.215 82 A C 2.153 179.471 177.584 -0.443 0.000 1.186 82 A CA 1.721 53.532 52.037 -0.376 0.000 0.616 82 A CB -0.504 18.322 19.000 -0.290 0.000 0.823 82 A HN 0.536 nan 8.150 nan 0.000 0.442 83 D N -0.619 119.698 120.400 -0.139 0.000 2.149 83 D HA -0.176 4.464 4.640 0.000 0.000 0.198 83 D C 1.900 178.200 176.300 -0.000 0.000 0.990 83 D CA 1.523 55.548 54.000 0.041 0.000 0.839 83 D CB -0.355 40.499 40.800 0.090 0.000 0.948 83 D HN 0.515 nan 8.370 nan 0.000 0.460 84 M N 0.442 120.002 119.600 -0.067 0.000 2.099 84 M HA -0.155 4.325 4.480 0.000 0.000 0.262 84 M C 1.837 178.107 176.300 -0.050 0.000 1.067 84 M CA 1.306 56.581 55.300 -0.041 0.000 1.124 84 M CB 0.082 32.637 32.600 -0.075 0.000 1.353 84 M HN -0.157 nan 8.290 nan 0.000 0.410 85 R N 0.289 120.687 120.500 -0.169 0.000 2.096 85 R HA -0.047 4.293 4.340 0.000 0.000 0.235 85 R C 2.295 178.618 176.300 0.039 0.000 1.127 85 R CA 1.589 57.644 56.100 -0.075 0.000 0.968 85 R CB -1.571 28.598 30.300 -0.219 0.000 0.861 85 R HN 0.606 nan 8.270 nan 0.000 0.440 86 G N -0.279 108.487 108.800 -0.056 0.000 2.422 86 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 86 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 86 G C 1.397 176.382 174.900 0.142 0.000 1.146 86 G CA 0.477 45.624 45.100 0.077 0.000 0.769 86 G HN 0.331 nan 8.290 nan 0.000 0.547 87 Y N 1.870 122.173 120.300 0.004 0.000 2.220 87 Y HA -0.012 4.538 4.550 -0.000 0.000 0.291 87 Y C 3.036 178.880 175.900 -0.092 0.000 1.129 87 Y CA 1.527 59.614 58.100 -0.020 0.000 1.161 87 Y CB -0.124 38.318 38.460 -0.030 0.000 0.997 87 Y HN 0.207 nan 8.280 nan 0.000 0.522 88 S N -0.686 114.895 115.700 -0.198 0.000 2.419 88 S HA -0.100 4.370 4.470 0.000 0.000 0.233 88 S C 0.326 174.505 174.600 -0.701 0.000 1.016 88 S CA 1.473 59.370 58.200 -0.505 0.000 0.974 88 S CB -0.241 62.587 63.200 -0.620 0.000 0.786 88 S HN 0.515 nan 8.310 nan 0.000 0.492 89 Y N -0.003 120.229 120.300 -0.114 0.000 2.420 89 Y HA 0.523 5.074 4.550 -0.000 0.000 0.099 89 Y C -0.090 175.766 175.900 -0.074 0.000 1.023 89 Y CA -1.093 56.953 58.100 -0.090 0.000 1.758 89 Y CB 0.177 38.596 38.460 -0.067 0.000 1.102 89 Y HN -0.043 nan 8.280 nan 0.000 0.246 90 D N -1.219 119.294 120.400 0.187 0.000 2.601 90 D HA 0.365 5.005 4.640 0.000 0.000 0.230 90 D C 0.289 176.672 176.300 0.137 0.000 1.106 90 D CA -0.498 53.567 54.000 0.109 0.000 0.873 90 D CB 1.617 42.464 40.800 0.078 0.000 1.515 90 D HN 0.214 nan 8.370 nan 0.000 0.468 91 R N 1.057 121.659 120.500 0.171 0.000 2.103 91 R HA -0.138 4.202 4.340 0.000 0.000 0.242 91 R C 1.561 178.012 176.300 0.252 0.000 1.142 91 R CA 1.205 57.484 56.100 0.298 0.000 0.960 91 R CB -0.120 30.329 30.300 0.248 0.000 0.858 91 R HN 0.352 nan 8.270 nan 0.000 0.439 92 R N 0.480 121.066 120.500 0.144 0.000 2.328 92 R HA -0.057 4.283 4.340 0.000 0.000 0.207 92 R C 0.961 177.297 176.300 0.060 0.000 1.056 92 R CA 0.815 56.975 56.100 0.101 0.000 1.016 92 R CB 0.070 30.409 30.300 0.065 0.000 0.872 92 R HN 0.269 nan 8.270 nan 0.000 0.471 93 D N -0.316 120.107 120.400 0.039 0.000 2.350 93 D HA 0.001 4.641 4.640 0.000 0.000 0.213 93 D C -0.258 176.003 176.300 -0.065 0.000 1.031 93 D CA 0.392 54.369 54.000 -0.040 0.000 0.861 93 D CB 0.552 41.293 40.800 -0.097 0.000 0.926 93 D HN -0.047 nan 8.370 nan 0.000 0.520 94 V N 2.545 122.438 119.914 -0.036 0.000 2.405 94 V HA 0.097 4.217 4.120 0.000 0.000 0.264 94 V C 0.801 176.881 176.094 -0.024 0.000 1.048 94 V CA 0.047 62.277 62.300 -0.116 0.000 0.966 94 V CB 0.698 32.318 31.823 -0.338 0.000 1.015 94 V HN 0.132 nan 8.190 nan 0.000 0.477 95 T N 1.706 116.240 114.554 -0.034 0.000 2.918 95 T HA 0.546 4.896 4.350 0.000 0.000 0.286 95 T C 1.311 176.022 174.700 0.019 0.000 1.026 95 T CA -0.009 62.098 62.100 0.012 0.000 1.031 95 T CB 1.902 70.769 68.868 -0.003 0.000 1.046 95 T HN 0.553 nan 8.240 nan 0.000 0.479 96 G N 0.694 109.538 108.800 0.073 0.000 2.422 96 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 96 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 96 G C 1.483 176.304 174.900 -0.130 0.000 1.146 96 G CA 0.706 45.858 45.100 0.086 0.000 0.769 96 G HN 0.843 nan 8.290 nan 0.000 0.547 97 R N 0.367 120.755 120.500 -0.186 0.000 2.081 97 R HA -0.054 4.286 4.340 0.000 0.000 0.235 97 R C 2.687 178.806 176.300 -0.302 0.000 1.131 97 R CA 1.796 57.617 56.100 -0.465 0.000 0.960 97 R CB -0.513 29.687 30.300 -0.166 0.000 0.856 97 R HN 0.316 nan 8.270 nan 0.000 0.436 98 S N -0.061 115.551 115.700 -0.146 0.000 2.359 98 S HA -0.124 4.346 4.470 0.000 0.000 0.224 98 S C 1.814 176.355 174.600 -0.099 0.000 1.035 98 S CA 1.307 59.455 58.200 -0.086 0.000 1.018 98 S CB -0.199 62.984 63.200 -0.029 0.000 0.876 98 S HN 0.321 nan 8.310 nan 0.000 0.448 99 L N 1.506 122.676 121.223 -0.089 0.000 2.046 99 L HA 0.046 4.386 4.340 0.000 0.000 0.208 99 L C 2.777 179.527 176.870 -0.201 0.000 1.077 99 L CA 1.618 56.359 54.840 -0.165 0.000 0.747 99 L CB -0.938 41.094 42.059 -0.045 0.000 0.896 99 L HN 0.396 nan 8.230 nan 0.000 0.432 100 A N -0.461 122.269 122.820 -0.149 0.000 1.883 100 A HA -0.246 4.074 4.320 0.000 0.000 0.217 100 A C 2.185 179.710 177.584 -0.098 0.000 1.186 100 A CA 2.022 54.000 52.037 -0.097 0.000 0.624 100 A CB -0.694 18.031 19.000 -0.459 0.000 0.822 100 A HN 0.500 nan 8.150 nan 0.000 0.444 101 N N 0.187 118.778 118.700 -0.181 0.000 2.166 101 N HA -0.135 4.605 4.740 0.000 0.000 0.186 101 N C 1.931 177.363 175.510 -0.131 0.000 1.019 101 N CA 1.461 54.433 53.050 -0.130 0.000 0.856 101 N CB -0.407 38.005 38.487 -0.125 0.000 0.993 101 N HN 0.493 nan 8.380 nan 0.000 0.426 102 A N 0.342 123.026 122.820 -0.227 0.000 1.898 102 A HA -0.126 4.194 4.320 0.000 0.000 0.216 102 A C 1.982 179.434 177.584 -0.220 0.000 1.181 102 A CA 0.973 52.814 52.037 -0.327 0.000 0.620 102 A CB -0.991 17.596 19.000 -0.689 0.000 0.819 102 A HN 0.363 nan 8.150 nan 0.000 0.442 103 Y N -0.171 120.057 120.300 -0.120 0.000 2.181 103 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 103 Y C 2.969 178.834 175.900 -0.058 0.000 1.146 103 Y CA 0.720 58.786 58.100 -0.057 0.000 1.164 103 Y CB -0.200 38.260 38.460 -0.001 0.000 0.982 103 Y HN 0.384 nan 8.280 nan 0.000 0.515 104 A N -0.189 122.687 122.820 0.094 0.000 1.883 104 A HA -0.306 4.014 4.320 0.000 0.000 0.217 104 A C 2.016 179.598 177.584 -0.003 0.000 1.186 104 A CA 1.999 54.049 52.037 0.022 0.000 0.624 104 A CB -0.789 18.204 19.000 -0.011 0.000 0.822 104 A HN 0.379 nan 8.150 nan 0.000 0.444 105 Q N -0.474 119.311 119.800 -0.025 0.000 2.030 105 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 105 Q C 2.223 178.209 176.000 -0.023 0.000 0.986 105 Q CA 2.565 58.348 55.803 -0.033 0.000 0.843 105 Q CB -1.021 27.683 28.738 -0.058 0.000 0.904 105 Q HN 0.652 nan 8.270 nan 0.000 0.420 106 T N 0.694 115.233 114.554 -0.025 0.000 2.652 106 T HA -0.146 4.205 4.350 0.000 0.000 0.267 106 T C 1.795 176.476 174.700 -0.033 0.000 1.039 106 T CA 1.480 63.563 62.100 -0.027 0.000 1.153 106 T CB -0.406 68.459 68.868 -0.004 0.000 0.863 106 T HN 0.203 nan 8.240 nan 0.000 0.428 107 L N 0.613 121.836 121.223 0.001 0.000 2.131 107 L HA -0.016 4.324 4.340 0.000 0.000 0.210 107 L C 2.965 179.860 176.870 0.041 0.000 1.092 107 L CA 1.215 56.055 54.840 -0.000 0.000 0.759 107 L CB -0.864 41.215 42.059 0.032 0.000 0.903 107 L HN 0.381 nan 8.230 nan 0.000 0.435 108 G N -1.020 107.795 108.800 0.025 0.000 2.418 108 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 108 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 108 G C 1.583 176.540 174.900 0.095 0.000 1.158 108 G CA 1.249 46.381 45.100 0.053 0.000 0.771 108 G HN 0.270 nan 8.290 nan 0.000 0.545 109 T N 1.175 115.753 114.554 0.040 0.000 2.821 109 T HA 0.020 4.370 4.350 0.000 0.000 0.267 109 T C 2.385 177.101 174.700 0.026 0.000 1.046 109 T CA 0.696 62.812 62.100 0.027 0.000 1.139 109 T CB -0.104 68.760 68.868 -0.005 0.000 0.871 109 T HN 0.232 nan 8.240 nan 0.000 0.454 110 I N 0.311 120.880 120.570 -0.001 0.000 2.226 110 I HA -0.118 4.052 4.170 0.000 0.000 0.245 110 I C 2.063 178.226 176.117 0.077 0.000 1.100 110 I CA 1.239 62.522 61.300 -0.028 0.000 1.374 110 I CB -0.334 37.541 38.000 -0.208 0.000 1.057 110 I HN 0.164 nan 8.210 nan 0.000 0.413 111 F N 1.189 121.146 119.950 0.011 0.000 2.333 111 F HA -0.190 4.337 4.527 0.000 0.000 0.300 111 F C 2.256 178.086 175.800 0.049 0.000 1.083 111 F CA 1.518 59.558 58.000 0.067 0.000 1.395 111 F CB -0.177 38.881 39.000 0.097 0.000 1.056 111 F HN -0.081 nan 8.300 nan 0.000 0.529 112 T N -1.118 113.468 114.554 0.052 0.000 3.042 112 T HA 0.032 4.382 4.350 0.000 0.000 0.245 112 T C 1.545 176.217 174.700 -0.045 0.000 1.029 112 T CA 0.953 63.042 62.100 -0.018 0.000 1.120 112 T CB 0.182 69.088 68.868 0.064 0.000 0.917 112 T HN 0.248 nan 8.240 nan 0.000 0.467 113 E N 0.005 120.192 120.200 -0.021 0.000 2.330 113 E HA 0.158 4.508 4.350 0.000 0.000 0.200 113 E C 0.538 177.125 176.600 -0.021 0.000 0.922 113 E CA -0.015 56.373 56.400 -0.021 0.000 0.935 113 E CB 0.400 30.095 29.700 -0.008 0.000 0.917 113 E HN 0.192 nan 8.360 nan 0.000 0.491 114 Q N 0.770 120.562 119.800 -0.014 0.000 2.454 114 Q HA 0.032 4.372 4.340 0.000 0.000 0.247 114 Q C -1.682 174.316 176.000 -0.004 0.000 1.028 114 Q CA -0.929 54.877 55.803 0.006 0.000 0.910 114 Q CB 0.077 28.838 28.738 0.039 0.000 1.276 114 Q HN 0.004 nan 8.270 nan 0.000 0.489 115 P HA -0.086 nan 4.420 nan 0.000 0.218 115 P C -0.199 177.099 177.300 -0.003 0.000 1.148 115 P CA 1.480 64.580 63.100 -0.000 0.000 0.822 115 P CB 0.376 32.082 31.700 0.011 0.000 0.784 116 K N -0.803 119.615 120.400 0.029 0.000 2.501 116 K HA 0.320 4.640 4.320 0.000 0.000 0.252 116 K C -2.882 173.782 176.600 0.107 0.000 0.934 116 K CA -2.452 53.857 56.287 0.037 0.000 0.797 116 K CB 1.943 34.468 32.500 0.041 0.000 1.270 116 K HN -0.238 nan 8.250 nan 0.000 0.431 117 P HA 0.013 nan 4.420 nan 0.000 0.272 117 P C -0.932 176.588 177.300 0.366 0.000 1.240 117 P CA -0.230 63.019 63.100 0.248 0.000 0.791 117 P CB 0.389 32.272 31.700 0.306 0.000 0.978 118 Y N 0.358 120.769 120.300 0.184 0.000 2.359 118 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 118 Y C 1.224 177.210 175.900 0.144 0.000 1.058 118 Y CA -0.137 58.049 58.100 0.143 0.000 1.244 118 Y CB 0.090 38.642 38.460 0.154 0.000 1.187 118 Y HN 0.360 nan 8.280 nan 0.000 0.510 119 E N 3.379 123.668 120.200 0.149 0.000 1.972 119 E HA 0.331 4.681 4.350 0.000 0.000 0.292 119 E C -0.966 175.728 176.600 0.157 0.000 1.193 119 E CA -0.100 56.355 56.400 0.090 0.000 1.228 119 E CB 0.124 29.837 29.700 0.023 0.000 1.167 119 E HN 0.237 nan 8.360 nan 0.000 0.479 120 V N 1.397 121.457 119.914 0.243 0.000 3.114 120 V HA 0.412 4.532 4.120 0.000 0.000 0.308 120 V C -0.625 175.592 176.094 0.206 0.000 1.168 120 V CA -0.948 61.504 62.300 0.253 0.000 1.015 120 V CB 2.608 34.628 31.823 0.329 0.000 1.050 120 V HN 0.392 nan 8.190 nan 0.000 0.433 121 E N 1.522 121.778 120.200 0.094 0.000 2.308 121 E HA 0.731 5.081 4.350 0.000 0.000 0.275 121 E C -1.945 174.583 176.600 -0.120 0.000 0.890 121 E CA -0.478 55.932 56.400 0.017 0.000 0.754 121 E CB 2.190 31.905 29.700 0.026 0.000 1.207 121 E HN 0.627 nan 8.360 nan 0.000 0.426 122 I N 2.565 123.035 120.570 -0.167 0.000 2.689 122 I HA 0.465 4.635 4.170 0.000 0.000 0.299 122 I C -0.933 175.034 176.117 -0.249 0.000 1.059 122 I CA -1.094 60.005 61.300 -0.335 0.000 1.055 122 I CB 2.088 39.821 38.000 -0.444 0.000 1.243 122 I HN 0.550 nan 8.210 nan 0.000 0.425 123 C N 5.865 124.979 119.300 -0.310 0.000 2.441 123 C HA 0.749 5.209 4.460 0.000 0.000 0.318 123 C C -0.700 174.282 174.990 -0.013 0.000 1.222 123 C CA -0.264 58.695 59.018 -0.098 0.000 1.474 123 C CB 0.936 28.658 27.740 -0.030 0.000 2.125 123 C HN 0.533 nan 8.230 nan 0.000 0.479 124 V N 5.669 125.678 119.914 0.158 0.000 2.384 124 V HA 0.774 4.894 4.120 0.000 0.000 0.287 124 V C 0.473 176.764 176.094 0.328 0.000 1.020 124 V CA -0.118 62.354 62.300 0.286 0.000 0.850 124 V CB 1.387 33.409 31.823 0.332 0.000 0.987 124 V HN 1.123 nan 8.190 nan 0.000 0.436 125 A N 4.272 127.316 122.820 0.374 0.000 2.342 125 A HA 0.841 5.161 4.320 0.000 0.000 0.323 125 A C -0.507 177.266 177.584 0.315 0.000 1.125 125 A CA -0.572 51.658 52.037 0.322 0.000 0.785 125 A CB 1.243 20.450 19.000 0.345 0.000 1.221 125 A HN 0.854 nan 8.150 nan 0.000 0.463 126 E N 1.668 122.010 120.200 0.237 0.000 2.248 126 E HA 0.576 4.926 4.350 0.000 0.000 0.267 126 E C -1.804 174.883 176.600 0.145 0.000 0.877 126 E CA -0.551 55.975 56.400 0.210 0.000 0.759 126 E CB 2.126 31.955 29.700 0.216 0.000 1.182 126 E HN 0.578 nan 8.360 nan 0.000 0.418 127 V N 3.426 123.421 119.914 0.135 0.000 2.815 127 V HA 0.767 4.887 4.120 0.000 0.000 0.314 127 V C 0.419 176.557 176.094 0.073 0.000 1.064 127 V CA 0.058 62.408 62.300 0.083 0.000 0.952 127 V CB 1.672 33.540 31.823 0.075 0.000 1.020 127 V HN 0.824 nan 8.190 nan 0.000 0.439 128 G N 4.065 112.891 108.800 0.044 0.000 2.683 128 G HA2 0.316 4.276 3.960 0.000 0.000 0.260 128 G HA3 0.316 4.276 3.960 0.000 0.000 0.260 128 G C -0.073 174.852 174.900 0.041 0.000 1.238 128 G CA -0.600 44.525 45.100 0.041 0.000 0.934 128 G HN 0.879 nan 8.290 nan 0.000 0.534 129 R N -1.256 119.266 120.500 0.037 0.000 2.707 129 R HA 0.196 4.536 4.340 0.000 0.000 0.270 129 R C 1.775 178.088 176.300 0.022 0.000 1.083 129 R CA -0.691 55.430 56.100 0.035 0.000 1.182 129 R CB 0.659 30.979 30.300 0.033 0.000 1.084 129 R HN 0.237 nan 8.270 nan 0.000 0.528 130 V N 1.311 121.237 119.914 0.020 0.000 2.236 130 V HA -0.335 3.785 4.120 0.000 0.000 0.255 130 V C 2.136 178.234 176.094 0.007 0.000 1.068 130 V CA 2.478 64.786 62.300 0.012 0.000 1.044 130 V CB -1.103 30.727 31.823 0.012 0.000 0.653 130 V HN 1.109 nan 8.190 nan 0.000 0.448 131 G N -1.327 107.479 108.800 0.009 0.000 2.404 131 G HA2 -0.155 3.805 3.960 0.000 0.000 0.213 131 G HA3 -0.155 3.805 3.960 0.000 0.000 0.213 131 G C 0.971 175.873 174.900 0.005 0.000 1.189 131 G CA 0.762 45.865 45.100 0.006 0.000 0.796 131 G HN 0.551 nan 8.290 nan 0.000 0.532 132 S N 1.702 117.408 115.700 0.009 0.000 2.806 132 S HA 0.006 4.476 4.470 0.000 0.000 0.334 132 S C -0.750 173.853 174.600 0.004 0.000 1.226 132 S CA 0.209 58.414 58.200 0.009 0.000 1.017 132 S CB 0.890 64.099 63.200 0.015 0.000 0.712 132 S HN 0.263 nan 8.310 nan 0.000 0.491 133 P HA 0.154 nan 4.420 nan 0.000 0.261 133 P C -0.225 177.075 177.300 0.001 0.000 1.268 133 P CA -0.207 62.893 63.100 -0.000 0.000 0.833 133 P CB 0.126 31.827 31.700 0.001 0.000 1.231 134 K N 2.063 122.467 120.400 0.006 0.000 2.484 134 K HA 0.270 4.590 4.320 0.000 0.000 0.280 134 K C -0.076 176.528 176.600 0.007 0.000 1.013 134 K CA -0.010 56.282 56.287 0.009 0.000 1.029 134 K CB -0.218 32.292 32.500 0.017 0.000 0.902 134 K HN 0.017 nan 8.250 nan 0.000 0.481 135 A N 7.032 129.856 122.820 0.008 0.000 2.401 135 A HA 0.344 4.664 4.320 0.000 0.000 0.259 135 A C -2.035 175.554 177.584 0.009 0.000 1.103 135 A CA -1.297 50.745 52.037 0.009 0.000 0.789 135 A CB -0.469 18.543 19.000 0.020 0.000 1.035 135 A HN 0.774 nan 8.150 nan 0.000 0.491 136 P HA 0.075 nan 4.420 nan 0.000 0.269 136 P C -0.684 176.614 177.300 -0.004 0.000 1.211 136 P CA 0.230 63.338 63.100 0.013 0.000 0.781 136 P CB 0.509 32.213 31.700 0.007 0.000 0.877 137 Q N 0.776 120.575 119.800 -0.002 0.000 2.375 137 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 137 Q C -1.496 174.448 176.000 -0.093 0.000 1.074 137 Q CA -0.628 55.124 55.803 -0.085 0.000 0.808 137 Q CB 1.370 30.069 28.738 -0.064 0.000 1.327 137 Q HN 0.357 nan 8.270 nan 0.000 0.441 138 L N 3.168 124.242 121.223 -0.248 0.000 2.381 138 L HA 0.630 4.970 4.340 0.000 0.000 0.268 138 L C -1.190 175.459 176.870 -0.370 0.000 0.997 138 L CA -0.984 53.753 54.840 -0.172 0.000 0.818 138 L CB 1.670 43.650 42.059 -0.131 0.000 1.310 138 L HN 0.677 nan 8.230 nan 0.000 0.416 139 Y N 0.898 121.201 120.300 0.005 0.000 2.477 139 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 139 Y C -0.334 175.553 175.900 -0.022 0.000 0.981 139 Y CA -0.731 57.365 58.100 -0.007 0.000 1.033 139 Y CB 2.410 40.887 38.460 0.028 0.000 1.245 139 Y HN 0.416 nan 8.280 nan 0.000 0.455 140 R N 2.832 123.394 120.500 0.104 0.000 2.513 140 R HA 0.720 5.060 4.340 0.000 0.000 0.301 140 R C -2.070 174.237 176.300 0.012 0.000 0.968 140 R CA -0.729 55.382 56.100 0.020 0.000 0.872 140 R CB 0.970 31.248 30.300 -0.036 0.000 1.177 140 R HN 0.688 nan 8.270 nan 0.000 0.444 141 I N 2.985 123.543 120.570 -0.019 0.000 2.433 141 I HA 0.304 4.474 4.170 0.000 0.000 0.292 141 I C 0.492 176.565 176.117 -0.074 0.000 1.001 141 I CA -0.392 60.887 61.300 -0.034 0.000 1.119 141 I CB 2.101 40.103 38.000 0.004 0.000 1.289 141 I HN 0.638 nan 8.210 nan 0.000 0.438 142 T N 1.090 115.567 114.554 -0.129 0.000 2.923 142 T HA 0.338 4.688 4.350 0.000 0.000 0.281 142 T C 1.152 175.727 174.700 -0.208 0.000 0.995 142 T CA -0.415 61.573 62.100 -0.188 0.000 0.985 142 T CB 0.594 69.235 68.868 -0.378 0.000 1.114 142 T HN 0.601 nan 8.240 nan 0.000 0.548 143 Y N 0.394 120.667 120.300 -0.046 0.000 2.365 143 Y HA -0.058 4.492 4.550 0.000 0.000 0.287 143 Y C 1.533 177.342 175.900 -0.152 0.000 1.162 143 Y CA 1.340 59.434 58.100 -0.010 0.000 1.260 143 Y CB -0.883 37.615 38.460 0.063 0.000 0.976 143 Y HN 0.661 nan 8.280 nan 0.000 0.548 144 D N -0.721 119.214 120.400 -0.776 0.000 2.363 144 D HA 0.191 4.831 4.640 0.000 0.000 0.214 144 D C 1.628 177.688 176.300 -0.399 0.000 1.093 144 D CA 0.357 53.835 54.000 -0.870 0.000 0.837 144 D CB 0.108 40.096 40.800 -1.354 0.000 0.948 144 D HN 0.517 nan 8.370 nan 0.000 0.507 145 G N -0.040 108.605 108.800 -0.258 0.000 2.141 145 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 145 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 145 G C 0.170 174.983 174.900 -0.144 0.000 0.984 145 G CA 0.119 45.137 45.100 -0.137 0.000 0.660 145 G HN 0.380 nan 8.290 nan 0.000 0.525 146 S N -0.237 115.334 115.700 -0.214 0.000 2.584 146 S HA 0.724 5.194 4.470 0.000 0.000 0.273 146 S C 0.129 174.664 174.600 -0.108 0.000 1.311 146 S CA 0.176 58.275 58.200 -0.167 0.000 1.034 146 S CB 1.883 64.951 63.200 -0.220 0.000 0.939 146 S HN 0.907 nan 8.310 nan 0.000 0.513 147 I N 2.467 122.999 120.570 -0.063 0.000 2.692 147 I HA 0.628 4.798 4.170 0.000 0.000 0.293 147 I C -1.512 174.608 176.117 0.006 0.000 1.200 147 I CA -0.823 60.470 61.300 -0.011 0.000 1.036 147 I CB 1.582 39.593 38.000 0.018 0.000 1.258 147 I HN 0.526 nan 8.210 nan 0.000 0.421 148 V N 3.605 123.531 119.914 0.020 0.000 2.925 148 V HA 0.672 4.792 4.120 0.000 0.000 0.311 148 V C -1.339 174.743 176.094 -0.019 0.000 1.104 148 V CA -0.564 61.729 62.300 -0.012 0.000 0.954 148 V CB 1.951 33.733 31.823 -0.068 0.000 1.022 148 V HN 0.752 nan 8.190 nan 0.000 0.427 149 D N 1.468 121.810 120.400 -0.097 0.000 2.233 149 D HA 0.585 5.225 4.640 0.000 0.000 0.240 149 D C -0.692 175.429 176.300 -0.299 0.000 1.074 149 D CA -0.228 53.592 54.000 -0.300 0.000 0.838 149 D CB 2.619 43.205 40.800 -0.356 0.000 1.124 149 D HN 0.650 nan 8.370 nan 0.000 0.475 150 E N 0.733 120.726 120.200 -0.345 0.000 2.199 150 E HA 0.168 4.518 4.350 0.000 0.000 0.269 150 E C -0.063 176.332 176.600 -0.341 0.000 0.899 150 E CA -0.475 55.719 56.400 -0.343 0.000 0.772 150 E CB 2.199 31.696 29.700 -0.338 0.000 1.155 150 E HN 0.494 nan 8.360 nan 0.000 0.408 151 Q N 1.861 121.434 119.800 -0.377 0.000 2.247 151 Q HA 0.164 4.504 4.340 0.000 0.000 0.211 151 Q C 0.202 176.102 176.000 -0.167 0.000 0.861 151 Q CA 0.387 56.012 55.803 -0.296 0.000 0.949 151 Q CB 0.408 28.954 28.738 -0.319 0.000 1.115 151 Q HN 0.750 nan 8.270 nan 0.000 0.507 152 H N -1.785 117.114 119.070 -0.285 0.000 2.274 152 H HA 0.220 4.776 4.556 0.000 0.000 0.271 152 H C -0.416 174.707 175.328 -0.340 0.000 0.945 152 H CA 0.132 55.945 56.048 -0.391 0.000 1.200 152 H CB 0.964 30.358 29.762 -0.615 0.000 1.456 152 H HN 0.113 nan 8.280 nan 0.000 0.536 153 F N -0.912 118.880 119.950 -0.263 0.000 2.741 153 F HA 0.630 5.157 4.527 0.000 0.000 0.311 153 F C -2.114 173.599 175.800 -0.145 0.000 1.149 153 F CA -1.285 56.589 58.000 -0.211 0.000 0.930 153 F CB 1.248 40.093 39.000 -0.257 0.000 1.312 153 F HN -0.292 nan 8.300 nan 0.000 0.450 154 V N 2.015 121.985 119.914 0.094 0.000 2.760 154 V HA 0.747 4.867 4.120 0.000 0.000 0.309 154 V C -1.176 175.000 176.094 0.137 0.000 1.077 154 V CA -0.800 61.514 62.300 0.023 0.000 0.910 154 V CB 1.991 33.790 31.823 -0.040 0.000 1.008 154 V HN 0.832 nan 8.190 nan 0.000 0.424 155 V N 5.917 125.902 119.914 0.119 0.000 2.588 155 V HA 0.735 4.855 4.120 0.000 0.000 0.304 155 V C -0.344 175.779 176.094 0.047 0.000 1.042 155 V CA -0.422 61.938 62.300 0.101 0.000 0.877 155 V CB 1.739 33.644 31.823 0.136 0.000 0.996 155 V HN 0.964 nan 8.190 nan 0.000 0.425 156 M N 2.517 122.135 119.600 0.030 0.000 2.520 156 M HA 0.916 5.396 4.480 0.000 0.000 0.280 156 M C -0.212 176.098 176.300 0.016 0.000 1.232 156 M CA -0.467 54.842 55.300 0.016 0.000 0.892 156 M CB 2.392 34.986 32.600 -0.010 0.000 1.728 156 M HN 1.185 nan 8.290 nan 0.000 0.475 157 G N 0.265 109.079 108.800 0.025 0.000 2.788 157 G HA2 0.439 4.399 3.960 0.000 0.000 0.686 157 G HA3 0.439 4.399 3.960 0.000 0.000 0.686 157 G C 0.080 174.999 174.900 0.032 0.000 1.147 157 G CA -0.117 45.001 45.100 0.029 0.000 0.755 157 G HN 2.455 nan 8.290 nan 0.000 0.634 158 G N 0.364 109.185 108.800 0.035 0.000 2.574 158 G HA2 0.249 4.209 3.960 0.000 0.000 0.282 158 G HA3 0.249 4.209 3.960 0.000 0.000 0.282 158 G C 0.815 175.732 174.900 0.029 0.000 1.257 158 G CA 1.306 46.424 45.100 0.030 0.000 0.956 158 G HN 2.777 nan 8.290 nan 0.000 0.560 159 T N -1.947 112.622 114.554 0.025 0.000 2.794 159 T HA 0.541 4.891 4.350 0.000 0.000 0.304 159 T C 1.573 176.288 174.700 0.025 0.000 0.973 159 T CA 0.825 62.940 62.100 0.024 0.000 0.972 159 T CB 0.883 69.762 68.868 0.019 0.000 0.952 159 T HN 1.564 nan 8.240 nan 0.000 0.509 160 T N 0.980 115.553 114.554 0.031 0.000 2.809 160 T HA -0.063 4.287 4.350 0.000 0.000 0.260 160 T C 1.514 176.236 174.700 0.037 0.000 1.039 160 T CA 0.646 62.767 62.100 0.035 0.000 1.141 160 T CB -0.483 68.409 68.868 0.041 0.000 0.869 160 T HN 0.635 nan 8.240 nan 0.000 0.437 161 E N 2.171 122.391 120.200 0.034 0.000 2.149 161 E HA -0.186 4.164 4.350 0.000 0.000 0.215 161 E C -0.265 176.353 176.600 0.029 0.000 1.055 161 E CA 2.149 58.569 56.400 0.033 0.000 0.870 161 E CB -1.117 28.599 29.700 0.026 0.000 0.764 161 E HN 0.547 nan 8.360 nan 0.000 0.463 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 1.561 178.864 177.300 0.005 0.000 1.153 162 P CA 1.386 64.493 63.100 0.012 0.000 0.844 162 P CB -0.111 31.594 31.700 0.008 0.000 0.787 163 I N -0.113 120.462 120.570 0.007 0.000 2.315 163 I HA -0.173 3.997 4.170 0.000 0.000 0.248 163 I C 2.680 178.791 176.117 -0.011 0.000 1.117 163 I CA 1.178 62.474 61.300 -0.006 0.000 1.404 163 I CB -0.857 37.145 38.000 0.003 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.491 124.334 122.820 0.038 0.000 1.835 164 A HA -0.245 4.075 4.320 0.000 0.000 0.215 164 A C 2.509 180.131 177.584 0.063 0.000 1.199 164 A CA 2.829 54.929 52.037 0.105 0.000 0.615 164 A CB -1.405 17.678 19.000 0.137 0.000 0.838 164 A HN 0.493 nan 8.150 nan 0.000 0.444 165 T N -1.079 113.505 114.554 0.050 0.000 2.699 165 T HA -0.151 4.199 4.350 0.000 0.000 0.268 165 T C 1.965 176.660 174.700 -0.009 0.000 1.036 165 T CA 2.267 64.389 62.100 0.036 0.000 1.147 165 T CB -0.941 67.944 68.868 0.027 0.000 0.862 165 T HN 0.734 nan 8.240 nan 0.000 0.446 166 A N 2.187 124.986 122.820 -0.035 0.000 1.873 166 A HA -0.057 4.263 4.320 0.000 0.000 0.218 166 A C 2.560 180.070 177.584 -0.123 0.000 1.193 166 A CA 2.137 54.136 52.037 -0.063 0.000 0.629 166 A CB -0.785 18.179 19.000 -0.061 0.000 0.826 166 A HN 0.425 nan 8.150 nan 0.000 0.447 167 M N -1.132 118.331 119.600 -0.228 0.000 2.086 167 M HA -0.115 4.365 4.480 0.000 0.000 0.261 167 M C 2.233 178.263 176.300 -0.449 0.000 1.067 167 M CA 1.616 56.618 55.300 -0.496 0.000 1.116 167 M CB -1.189 30.811 32.600 -0.999 0.000 1.348 167 M HN 0.509 nan 8.290 nan 0.000 0.407 168 R N 0.057 120.427 120.500 -0.217 0.000 2.139 168 R HA -0.217 4.123 4.340 0.000 0.000 0.243 168 R C 1.978 178.324 176.300 0.077 0.000 1.145 168 R CA 1.891 58.055 56.100 0.106 0.000 0.976 168 R CB -0.047 30.366 30.300 0.188 0.000 0.866 168 R HN 0.515 nan 8.270 nan 0.000 0.449 169 E N -0.744 119.459 120.200 0.005 0.000 2.201 169 E HA -0.047 4.303 4.350 0.000 0.000 0.193 169 E C 1.093 177.687 176.600 -0.010 0.000 0.957 169 E CA 0.835 57.241 56.400 0.010 0.000 0.858 169 E CB 0.240 29.938 29.700 -0.003 0.000 0.816 169 E HN 0.318 nan 8.360 nan 0.000 0.475 170 S N -0.391 115.282 115.700 -0.045 0.000 2.634 170 S HA 0.030 4.500 4.470 0.000 0.000 0.221 170 S C 0.078 174.645 174.600 -0.056 0.000 0.952 170 S CA -0.627 57.538 58.200 -0.059 0.000 0.930 170 S CB -0.309 62.844 63.200 -0.077 0.000 0.780 170 S HN 0.284 nan 8.310 nan 0.000 0.498 171 Y N 2.893 123.105 120.300 -0.146 0.000 2.304 171 Y HA 0.609 5.159 4.550 0.000 0.000 0.328 171 Y C 0.101 175.945 175.900 -0.093 0.000 1.123 171 Y CA -0.892 57.128 58.100 -0.133 0.000 1.218 171 Y CB 0.705 39.094 38.460 -0.118 0.000 1.207 171 Y HN 0.148 nan 8.280 nan 0.000 0.495 172 R N 3.647 123.530 120.500 -1.029 0.000 2.668 172 R HA 0.735 5.075 4.340 0.000 0.000 0.272 172 R C -1.080 174.666 176.300 -0.923 0.000 1.019 172 R CA -0.968 54.701 56.100 -0.720 0.000 0.894 172 R CB 1.444 31.537 30.300 -0.345 0.000 1.228 172 R HN 0.756 nan 8.270 nan 0.000 0.460 173 A N 0.744 123.246 122.820 -0.531 0.000 2.346 173 A HA 0.269 4.589 4.320 0.000 0.000 0.252 173 A C 0.215 177.698 177.584 -0.168 0.000 1.089 173 A CA 0.677 52.541 52.037 -0.288 0.000 0.797 173 A CB -0.075 18.859 19.000 -0.110 0.000 1.047 173 A HN 0.965 nan 8.150 nan 0.000 0.494 174 D N -1.512 118.850 120.400 -0.064 0.000 2.751 174 D HA -0.146 4.494 4.640 0.000 0.000 0.233 174 D C -0.347 175.950 176.300 -0.005 0.000 1.149 174 D CA 0.867 54.853 54.000 -0.022 0.000 0.682 174 D CB -1.542 39.240 40.800 -0.030 0.000 1.068 174 D HN 0.505 nan 8.370 nan 0.000 0.429 175 L N 0.272 121.499 121.223 0.007 0.000 2.461 175 L HA 0.154 4.494 4.340 0.000 0.000 0.272 175 L C 1.143 178.092 176.870 0.133 0.000 1.197 175 L CA -0.158 54.691 54.840 0.015 0.000 0.836 175 L CB 0.434 42.466 42.059 -0.044 0.000 1.105 175 L HN 0.220 nan 8.230 nan 0.000 0.477 176 D N 1.450 121.884 120.400 0.057 0.000 2.357 176 D HA -0.024 4.616 4.640 0.000 0.000 0.242 176 D C 0.719 177.041 176.300 0.037 0.000 1.153 176 D CA -0.304 53.742 54.000 0.077 0.000 0.918 176 D CB 0.983 41.792 40.800 0.015 0.000 1.181 176 D HN 0.330 nan 8.370 nan 0.000 0.435 177 L N 2.351 123.609 121.223 0.059 0.000 2.012 177 L HA -0.108 4.232 4.340 0.000 0.000 0.210 177 L C 2.017 178.775 176.870 -0.187 0.000 1.073 177 L CA 2.175 56.931 54.840 -0.142 0.000 0.748 177 L CB -0.943 41.121 42.059 0.009 0.000 0.891 177 L HN 0.756 nan 8.230 nan 0.000 0.431 178 E N -0.732 119.415 120.200 -0.089 0.000 2.110 178 E HA -0.232 4.118 4.350 0.000 0.000 0.193 178 E C 2.033 178.575 176.600 -0.097 0.000 0.988 178 E CA 1.157 57.508 56.400 -0.082 0.000 0.804 178 E CB -0.162 29.510 29.700 -0.047 0.000 0.745 178 E HN 0.638 nan 8.360 nan 0.000 0.458 179 A N 1.322 124.088 122.820 -0.091 0.000 1.855 179 A HA -0.072 4.248 4.320 0.000 0.000 0.215 179 A C 2.457 179.966 177.584 -0.126 0.000 1.191 179 A CA 1.800 53.782 52.037 -0.092 0.000 0.613 179 A CB -0.948 18.007 19.000 -0.075 0.000 0.829 179 A HN 0.416 nan 8.150 nan 0.000 0.442 180 A N -0.502 122.211 122.820 -0.179 0.000 1.917 180 A HA -0.080 4.240 4.320 0.000 0.000 0.219 180 A C 2.243 179.701 177.584 -0.211 0.000 1.182 180 A CA 2.038 53.937 52.037 -0.229 0.000 0.633 180 A CB -1.072 17.644 19.000 -0.473 0.000 0.819 180 A HN 0.441 nan 8.150 nan 0.000 0.448 181 V N -0.155 119.626 119.914 -0.221 0.000 2.343 181 V HA -0.192 3.928 4.120 0.000 0.000 0.247 181 V C 2.815 178.845 176.094 -0.107 0.000 1.051 181 V CA 1.987 64.193 62.300 -0.158 0.000 1.036 181 V CB -1.502 30.240 31.823 -0.135 0.000 0.654 181 V HN 0.631 nan 8.190 nan 0.000 0.451 182 G N 0.347 109.088 108.800 -0.098 0.000 2.421 182 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 182 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 182 G C 1.475 176.329 174.900 -0.076 0.000 1.171 182 G CA 0.975 46.030 45.100 -0.075 0.000 0.775 182 G HN 0.355 nan 8.290 nan 0.000 0.543 183 I N 2.059 122.576 120.570 -0.088 0.000 2.151 183 I HA -0.236 3.934 4.170 0.000 0.000 0.243 183 I C 3.212 179.274 176.117 -0.093 0.000 1.080 183 I CA 1.452 62.698 61.300 -0.090 0.000 1.339 183 I CB -1.413 36.534 38.000 -0.088 0.000 1.039 183 I HN 0.280 nan 8.210 nan 0.000 0.409 184 A N 0.377 123.143 122.820 -0.090 0.000 1.872 184 A HA -0.096 4.224 4.320 0.000 0.000 0.214 184 A C 2.532 180.080 177.584 -0.060 0.000 1.187 184 A CA 1.582 53.572 52.037 -0.079 0.000 0.614 184 A CB -0.968 17.989 19.000 -0.070 0.000 0.826 184 A HN 0.229 nan 8.150 nan 0.000 0.442 185 V N 1.326 121.207 119.914 -0.055 0.000 2.332 185 V HA -0.283 3.837 4.120 0.000 0.000 0.248 185 V C 2.277 178.348 176.094 -0.038 0.000 1.055 185 V CA 2.191 64.467 62.300 -0.039 0.000 1.038 185 V CB -0.989 30.812 31.823 -0.037 0.000 0.651 185 V HN 0.553 nan 8.190 nan 0.000 0.450 186 N N 0.535 119.208 118.700 -0.046 0.000 2.188 186 N HA -0.079 4.661 4.740 0.000 0.000 0.184 186 N C 1.902 177.385 175.510 -0.044 0.000 1.018 186 N CA 1.593 54.617 53.050 -0.042 0.000 0.858 186 N CB -0.483 37.977 38.487 -0.046 0.000 0.989 186 N HN 0.492 nan 8.380 nan 0.000 0.426 187 A N 1.187 123.971 122.820 -0.060 0.000 1.972 187 A HA -0.032 4.288 4.320 0.000 0.000 0.219 187 A C 2.335 179.894 177.584 -0.042 0.000 1.169 187 A CA 0.808 52.806 52.037 -0.065 0.000 0.635 187 A CB -0.663 18.275 19.000 -0.104 0.000 0.810 187 A HN 0.208 nan 8.150 nan 0.000 0.446 188 L N -1.280 119.923 121.223 -0.034 0.000 2.201 188 L HA -0.118 4.222 4.340 0.000 0.000 0.212 188 L C 2.640 179.503 176.870 -0.012 0.000 1.105 188 L CA 0.985 55.815 54.840 -0.017 0.000 0.775 188 L CB -0.275 41.777 42.059 -0.011 0.000 0.913 188 L HN 0.334 nan 8.230 nan 0.000 0.440 189 R N -0.568 119.922 120.500 -0.017 0.000 2.280 189 R HA -0.073 4.267 4.340 0.000 0.000 0.207 189 R C 1.407 177.701 176.300 -0.011 0.000 1.043 189 R CA 0.410 56.502 56.100 -0.012 0.000 1.006 189 R CB 0.057 30.348 30.300 -0.015 0.000 0.885 189 R HN 0.315 nan 8.270 nan 0.000 0.467 190 Q N -0.049 119.742 119.800 -0.014 0.000 2.373 190 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 190 Q C 0.510 176.508 176.000 -0.004 0.000 0.942 190 Q CA 0.271 56.068 55.803 -0.010 0.000 0.953 190 Q CB 0.848 29.577 28.738 -0.015 0.000 1.022 190 Q HN 0.261 nan 8.270 nan 0.000 0.502 191 G N -1.182 107.617 108.800 -0.002 0.000 2.597 191 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 191 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 191 G C -0.265 174.638 174.900 0.005 0.000 1.230 191 G CA -0.079 45.024 45.100 0.004 0.000 0.996 191 G HN 0.268 nan 8.290 nan 0.000 0.490 202 D N 3.244 123.646 120.400 0.004 0.000 2.865 202 D HA -0.132 4.508 4.640 0.000 0.000 0.231 202 D C -0.554 175.747 176.300 0.000 0.000 1.069 202 D CA 1.192 55.194 54.000 0.002 0.000 0.761 202 D CB -0.739 40.060 40.800 -0.001 0.000 1.081 202 D HN 0.809 nan 8.370 nan 0.000 0.440 203 V N 0.312 120.227 119.914 0.003 0.000 3.871 203 V HA 0.773 4.893 4.120 0.000 0.000 0.274 203 V C 1.434 177.531 176.094 0.004 0.000 1.104 203 V CA 0.441 62.742 62.300 0.001 0.000 0.852 203 V CB 1.279 33.103 31.823 0.002 0.000 1.222 203 V HN 0.412 nan 8.190 nan 0.000 0.420 204 A N 0.859 123.681 122.820 0.004 0.000 2.324 204 A HA 0.263 4.583 4.320 0.000 0.000 0.240 204 A C 0.977 178.569 177.584 0.013 0.000 1.347 204 A CA 0.941 52.983 52.037 0.007 0.000 1.036 204 A CB -0.761 18.242 19.000 0.005 0.000 0.917 204 A HN 0.667 nan 8.150 nan 0.000 0.519 205 S N 0.482 116.190 115.700 0.014 0.000 2.497 205 S HA 0.565 5.035 4.470 0.000 0.000 0.176 205 S C -0.733 173.882 174.600 0.026 0.000 1.445 205 S CA -0.526 57.685 58.200 0.019 0.000 1.092 205 S CB -1.021 62.188 63.200 0.014 0.000 1.216 205 S HN 0.565 nan 8.310 nan 0.000 0.486 206 L N 0.056 121.299 121.223 0.035 0.000 2.671 206 L HA 0.664 5.004 4.340 0.000 0.000 0.259 206 L C -0.626 176.283 176.870 0.066 0.000 1.021 206 L CA -0.961 53.907 54.840 0.047 0.000 0.871 206 L CB 0.980 43.061 42.059 0.037 0.000 1.472 206 L HN 0.224 nan 8.230 nan 0.000 0.410 207 E N 0.561 120.814 120.200 0.089 0.000 2.167 207 E HA 0.683 5.033 4.350 0.000 0.000 0.284 207 E C -1.547 175.121 176.600 0.114 0.000 1.016 207 E CA -0.548 55.924 56.400 0.120 0.000 0.817 207 E CB 1.331 31.130 29.700 0.165 0.000 1.080 207 E HN 0.556 nan 8.360 nan 0.000 0.397 208 V N 2.863 122.833 119.914 0.094 0.000 2.735 208 V HA 0.877 4.997 4.120 0.000 0.000 0.310 208 V C -0.437 175.692 176.094 0.057 0.000 1.061 208 V CA -0.510 61.842 62.300 0.085 0.000 0.913 208 V CB 1.497 33.345 31.823 0.041 0.000 1.005 208 V HN 0.851 nan 8.190 nan 0.000 0.428 209 A N 3.161 126.034 122.820 0.089 0.000 2.586 209 A HA 0.980 5.300 4.320 0.000 0.000 0.290 209 A C -1.134 176.520 177.584 0.117 0.000 1.086 209 A CA -0.185 51.822 52.037 -0.050 0.000 0.665 209 A CB 2.027 20.842 19.000 -0.309 0.000 1.279 209 A HN 1.820 nan 8.150 nan 0.000 0.423 210 V N -2.235 117.657 119.914 -0.036 0.000 3.130 210 V HA 0.876 4.996 4.120 0.000 0.000 0.310 210 V C -1.405 174.761 176.094 0.120 0.000 1.158 210 V CA -0.851 61.543 62.300 0.157 0.000 1.029 210 V CB 1.836 33.769 31.823 0.182 0.000 1.057 210 V HN 0.962 nan 8.190 nan 0.000 0.436 211 L N 2.565 123.936 121.223 0.246 0.000 2.435 211 L HA 0.539 4.879 4.340 0.000 0.000 0.253 211 L C -0.243 176.696 176.870 0.115 0.000 1.087 211 L CA 0.138 55.122 54.840 0.240 0.000 0.950 211 L CB 0.184 42.439 42.059 0.326 0.000 1.304 211 L HN 0.899 nan 8.230 nan 0.000 0.453 212 D N 1.575 122.023 120.400 0.079 0.000 2.348 212 D HA -0.040 4.600 4.640 0.000 0.000 0.259 212 D C 1.082 177.391 176.300 0.015 0.000 1.296 212 D CA 0.318 54.335 54.000 0.029 0.000 0.931 212 D CB 0.904 41.726 40.800 0.037 0.000 1.067 212 D HN 0.595 nan 8.370 nan 0.000 0.503 213 Q N 2.648 122.433 119.800 -0.025 0.000 2.291 213 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 213 Q C 1.515 177.511 176.000 -0.008 0.000 0.976 213 Q CA 1.474 57.269 55.803 -0.013 0.000 0.875 213 Q CB 0.117 28.829 28.738 -0.042 0.000 0.927 213 Q HN 0.520 nan 8.270 nan 0.000 0.450 214 S N -0.298 115.393 115.700 -0.015 0.000 2.419 214 S HA -0.088 4.382 4.470 0.000 0.000 0.233 214 S C 0.722 175.326 174.600 0.007 0.000 1.016 214 S CA 0.013 58.210 58.200 -0.006 0.000 0.974 214 S CB -0.205 62.991 63.200 -0.007 0.000 0.786 214 S HN 0.293 nan 8.310 nan 0.000 0.492 215 R N 2.108 122.617 120.500 0.015 0.000 2.623 215 R HA 0.186 4.526 4.340 0.000 0.000 0.271 215 R C -1.655 174.657 176.300 0.020 0.000 1.043 215 R CA -1.228 54.884 56.100 0.021 0.000 1.083 215 R CB -0.036 30.283 30.300 0.032 0.000 0.974 215 R HN 0.220 nan 8.270 nan 0.000 0.436 216 P HA -0.178 nan 4.420 nan 0.000 0.211 216 P C 0.744 178.052 177.300 0.013 0.000 1.179 216 P CA 1.419 64.527 63.100 0.013 0.000 0.910 216 P CB 0.237 31.943 31.700 0.011 0.000 0.785 217 R N -1.756 118.750 120.500 0.009 0.000 2.171 217 R HA 0.215 4.555 4.340 0.000 0.000 0.171 217 R C 0.371 176.671 176.300 0.000 0.000 1.662 217 R CA -0.167 55.931 56.100 -0.003 0.000 1.323 217 R CB 0.325 30.612 30.300 -0.022 0.000 1.180 217 R HN -0.158 nan 8.270 nan 0.000 0.474 218 R N 1.468 121.968 120.500 -0.000 0.000 2.357 218 R HA 0.143 4.483 4.340 0.000 0.000 0.330 218 R C 0.236 176.583 176.300 0.078 0.000 1.102 218 R CA 0.304 56.420 56.100 0.027 0.000 0.974 218 R CB 1.275 31.588 30.300 0.023 0.000 1.002 218 R HN 0.440 nan 8.270 nan 0.000 0.463 219 A N 4.288 127.175 122.820 0.111 0.000 2.123 219 A HA -0.035 4.285 4.320 0.000 0.000 0.214 219 A C 0.615 178.308 177.584 0.182 0.000 1.152 219 A CA 0.054 52.168 52.037 0.128 0.000 0.728 219 A CB 0.041 19.117 19.000 0.127 0.000 0.814 219 A HN 0.632 nan 8.150 nan 0.000 0.464 220 F N 1.130 121.126 119.950 0.077 0.000 2.484 220 F HA 0.484 5.011 4.527 0.000 0.000 0.360 220 F C 0.623 176.463 175.800 0.066 0.000 1.101 220 F CA -0.042 58.012 58.000 0.090 0.000 1.251 220 F CB 0.408 39.444 39.000 0.060 0.000 1.132 220 F HN 0.110 nan 8.300 nan 0.000 0.570 221 R N 6.102 126.268 120.500 -0.558 0.000 2.566 221 R HA 0.360 4.700 4.340 0.000 0.000 0.271 221 R C -1.301 174.702 176.300 -0.496 0.000 1.071 221 R CA -0.827 55.076 56.100 -0.328 0.000 0.915 221 R CB 1.624 31.857 30.300 -0.111 0.000 1.228 221 R HN 0.815 nan 8.270 nan 0.000 0.449 222 R N 3.233 123.570 120.500 -0.271 0.000 2.500 222 R HA 0.491 4.831 4.340 0.000 0.000 0.277 222 R C -0.118 176.138 176.300 -0.073 0.000 1.026 222 R CA -0.549 55.448 56.100 -0.170 0.000 1.058 222 R CB 1.189 31.463 30.300 -0.042 0.000 1.078 222 R HN 0.429 nan 8.270 nan 0.000 0.509 223 I N 2.432 122.978 120.570 -0.040 0.000 2.359 223 I HA 0.253 4.423 4.170 0.000 0.000 0.284 223 I C 0.474 176.595 176.117 0.007 0.000 1.018 223 I CA -0.472 60.819 61.300 -0.014 0.000 1.173 223 I CB 1.537 39.528 38.000 -0.014 0.000 1.326 223 I HN 0.698 nan 8.210 nan 0.000 0.462 224 A N 4.712 127.539 122.820 0.012 0.000 2.325 224 A HA 0.491 4.811 4.320 0.000 0.000 0.260 224 A C 1.507 179.102 177.584 0.018 0.000 1.133 224 A CA 0.489 52.539 52.037 0.022 0.000 0.801 224 A CB -0.237 18.776 19.000 0.023 0.000 1.092 224 A HN 0.832 nan 8.150 nan 0.000 0.504 225 G N -0.561 108.252 108.800 0.021 0.000 2.739 225 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 225 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 225 G C 1.369 176.275 174.900 0.010 0.000 1.298 225 G CA 2.011 47.121 45.100 0.017 0.000 0.804 225 G HN 0.794 nan 8.290 nan 0.000 0.623 226 T N 1.811 116.371 114.554 0.010 0.000 2.649 226 T HA -0.213 4.137 4.350 0.000 0.000 0.268 226 T C 2.656 177.358 174.700 0.004 0.000 1.036 226 T CA 2.362 64.466 62.100 0.007 0.000 1.157 226 T CB -0.576 68.297 68.868 0.007 0.000 0.861 226 T HN 0.501 nan 8.240 nan 0.000 0.445 227 A N 0.534 123.356 122.820 0.004 0.000 1.968 227 A HA 0.183 4.503 4.320 0.000 0.000 0.217 227 A C 2.318 179.900 177.584 -0.003 0.000 1.169 227 A CA 0.829 52.867 52.037 0.001 0.000 0.638 227 A CB -0.679 18.322 19.000 0.002 0.000 0.812 227 A HN 0.484 nan 8.150 nan 0.000 0.446 228 L N -0.548 120.674 121.223 -0.001 0.000 2.156 228 L HA -0.130 4.210 4.340 0.000 0.000 0.208 228 L C 2.486 179.352 176.870 -0.007 0.000 1.095 228 L CA 0.913 55.750 54.840 -0.005 0.000 0.770 228 L CB -0.355 41.706 42.059 0.002 0.000 0.914 228 L HN 0.438 nan 8.230 nan 0.000 0.439 229 E N 0.349 120.547 120.200 -0.003 0.000 2.065 229 E HA -0.301 4.049 4.350 0.000 0.000 0.201 229 E C 1.319 177.914 176.600 -0.009 0.000 1.016 229 E CA 1.442 57.839 56.400 -0.004 0.000 0.818 229 E CB -0.352 29.347 29.700 -0.002 0.000 0.749 229 E HN 0.634 nan 8.360 nan 0.000 0.453 230 Q N 0.073 119.868 119.800 -0.009 0.000 2.404 230 Q HA 0.207 4.547 4.340 0.000 0.000 0.272 230 Q C 1.136 177.124 176.000 -0.019 0.000 0.939 230 Q CA -0.029 55.767 55.803 -0.012 0.000 0.945 230 Q CB 0.208 28.940 28.738 -0.009 0.000 1.195 230 Q HN 0.217 nan 8.270 nan 0.000 0.415 231 L N -2.070 119.139 121.223 -0.024 0.000 2.824 231 L HA 0.160 4.500 4.340 0.000 0.000 0.284 231 L C 0.117 176.963 176.870 -0.039 0.000 1.031 231 L CA -0.077 54.741 54.840 -0.036 0.000 1.226 231 L CB 0.824 42.858 42.059 -0.043 0.000 2.283 231 L HN 0.070 nan 8.230 nan 0.000 0.569 232 V N 4.941 124.837 119.914 -0.030 0.000 2.387 232 V HA 0.296 4.416 4.120 0.000 0.000 0.260 232 V C -1.822 174.257 176.094 -0.025 0.000 1.054 232 V CA -1.422 60.861 62.300 -0.028 0.000 0.967 232 V CB 0.537 32.349 31.823 -0.019 0.000 1.036 232 V HN 0.023 nan 8.190 nan 0.000 0.481 233 P HA 0.292 nan 4.420 nan 0.000 0.271 233 P C -0.237 177.050 177.300 -0.021 0.000 1.218 233 P CA -0.172 62.912 63.100 -0.026 0.000 0.780 233 P CB 1.206 32.887 31.700 -0.031 0.000 0.901 234 A N 2.614 125.423 122.820 -0.017 0.000 2.327 234 A HA 0.296 4.616 4.320 0.000 0.000 0.255 234 A C 0.746 178.321 177.584 -0.015 0.000 1.099 234 A CA -0.469 51.559 52.037 -0.014 0.000 0.801 234 A CB -0.002 18.991 19.000 -0.012 0.000 1.062 234 A HN 0.693 nan 8.150 nan 0.000 0.496 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440