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 5pgm_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 1.561 122.002 120.400 0.068 0.000 2.376 2 K HA 0.641 4.961 4.320 0.000 0.000 0.257 2 K C -1.355 175.292 176.600 0.079 0.000 0.939 2 K CA -0.779 55.552 56.287 0.074 0.000 0.809 2 K CB 1.609 34.144 32.500 0.059 0.000 1.121 2 K HN 0.455 nan 8.250 nan 0.000 0.425 3 L N 4.850 126.136 121.223 0.105 0.000 2.346 3 L HA 0.524 4.864 4.340 0.000 0.000 0.276 3 L C -1.545 175.381 176.870 0.093 0.000 1.006 3 L CA -0.582 54.331 54.840 0.122 0.000 0.817 3 L CB 1.991 44.151 42.059 0.167 0.000 1.272 3 L HN 0.368 nan 8.230 nan 0.000 0.421 4 V N 5.135 125.088 119.914 0.066 0.000 2.444 4 V HA 0.507 4.628 4.120 0.000 0.000 0.294 4 V C -0.221 175.899 176.094 0.043 0.000 1.022 4 V CA -0.719 61.592 62.300 0.019 0.000 0.850 4 V CB 1.227 33.040 31.823 -0.017 0.000 0.992 4 V HN 0.616 nan 8.190 nan 0.000 0.426 5 L N 4.576 125.821 121.223 0.037 0.000 2.322 5 L HA 0.796 5.136 4.340 0.000 0.000 0.279 5 L C -0.704 176.178 176.870 0.021 0.000 1.036 5 L CA -0.853 54.011 54.840 0.041 0.000 0.807 5 L CB 1.988 44.085 42.059 0.063 0.000 1.226 5 L HN 0.416 nan 8.230 nan 0.000 0.433 6 V N 3.062 122.990 119.914 0.022 0.000 2.488 6 V HA 0.357 4.477 4.120 0.000 0.000 0.293 6 V C -0.159 175.935 176.094 0.001 0.000 1.027 6 V CA -0.589 61.722 62.300 0.020 0.000 0.862 6 V CB 1.858 33.691 31.823 0.017 0.000 1.008 6 V HN 0.711 nan 8.190 nan 0.000 0.428 7 R N 3.256 123.753 120.500 -0.005 0.000 2.265 7 R HA 0.411 4.751 4.340 0.000 0.000 0.314 7 R C 0.153 176.400 176.300 -0.088 0.000 1.053 7 R CA -0.563 55.488 56.100 -0.080 0.000 0.931 7 R CB 0.642 30.901 30.300 -0.068 0.000 1.024 7 R HN 0.974 nan 8.270 nan 0.000 0.457 8 H N 1.546 120.587 119.070 -0.047 0.000 2.771 8 H HA 0.306 4.862 4.556 0.000 0.000 0.364 8 H C 0.607 175.943 175.328 0.014 0.000 1.133 8 H CA -0.127 55.904 56.048 -0.029 0.000 1.423 8 H CB 0.515 30.242 29.762 -0.059 0.000 1.425 8 H HN 0.707 nan 8.280 nan 0.000 0.606 9 G N 0.829 109.733 108.800 0.174 0.000 2.570 9 G HA2 0.194 4.154 3.960 0.000 0.000 0.276 9 G HA3 0.194 4.154 3.960 0.000 0.000 0.276 9 G C -0.575 174.462 174.900 0.228 0.000 1.346 9 G CA -0.655 44.522 45.100 0.128 0.000 1.034 9 G HN 1.006 nan 8.290 nan 0.000 0.512 10 Q N -1.033 118.858 119.800 0.152 0.000 2.421 10 Q HA 0.407 4.747 4.340 0.000 0.000 0.255 10 Q C 0.217 176.314 176.000 0.162 0.000 1.013 10 Q CA -0.171 55.734 55.803 0.171 0.000 0.895 10 Q CB 0.753 29.560 28.738 0.114 0.000 1.271 10 Q HN 0.501 nan 8.270 nan 0.000 0.460 11 S N 0.814 116.616 115.700 0.170 0.000 2.738 11 S HA 0.166 4.636 4.470 0.000 0.000 0.284 11 S C 0.587 175.268 174.600 0.134 0.000 1.146 11 S CA -0.658 57.611 58.200 0.116 0.000 0.997 11 S CB 1.209 64.468 63.200 0.098 0.000 1.081 11 S HN 0.775 nan 8.310 nan 0.000 0.553 12 E N -0.511 119.766 120.200 0.129 0.000 2.204 12 E HA -0.103 4.247 4.350 0.000 0.000 0.194 12 E C 0.912 177.696 176.600 0.306 0.000 0.989 12 E CA 1.044 57.551 56.400 0.178 0.000 0.824 12 E CB -0.116 29.682 29.700 0.163 0.000 0.756 12 E HN 0.734 nan 8.360 nan 0.000 0.477 13 W N 1.280 122.585 121.300 0.008 0.000 2.523 13 W HA 0.031 4.691 4.660 0.000 0.000 0.278 13 W C 2.078 178.583 176.519 -0.024 0.000 1.236 13 W CA -0.025 57.311 57.345 -0.016 0.000 1.306 13 W CB -0.719 28.731 29.460 -0.016 0.000 1.101 13 W HN 0.070 nan 8.180 nan 0.000 0.577 14 N N 1.063 119.897 118.700 0.223 0.000 2.120 14 N HA -0.188 4.552 4.740 0.000 0.000 0.188 14 N C 1.441 176.988 175.510 0.061 0.000 1.024 14 N CA 1.553 54.677 53.050 0.125 0.000 0.852 14 N CB -0.213 38.359 38.487 0.143 0.000 1.003 14 N HN 0.266 nan 8.380 nan 0.000 0.424 15 E N 0.193 120.439 120.200 0.076 0.000 2.118 15 E HA -0.134 4.216 4.350 0.000 0.000 0.195 15 E C 1.059 177.659 176.600 0.001 0.000 0.992 15 E CA 1.057 57.481 56.400 0.041 0.000 0.804 15 E CB 0.072 29.805 29.700 0.056 0.000 0.741 15 E HN 0.397 nan 8.360 nan 0.000 0.458 16 K N 0.321 120.711 120.400 -0.017 0.000 2.437 16 K HA 0.086 4.407 4.320 0.000 0.000 0.198 16 K C -0.001 176.507 176.600 -0.154 0.000 1.024 16 K CA -0.093 56.143 56.287 -0.085 0.000 1.148 16 K CB 0.065 32.489 32.500 -0.126 0.000 0.860 16 K HN 0.117 nan 8.250 nan 0.000 0.515 17 N N 1.397 120.015 118.700 -0.138 0.000 2.738 17 N HA -0.178 4.562 4.740 0.000 0.000 0.249 17 N C -1.250 174.049 175.510 -0.350 0.000 1.047 17 N CA 0.135 53.060 53.050 -0.208 0.000 0.707 17 N CB -0.667 37.711 38.487 -0.182 0.000 0.937 17 N HN 0.180 nan 8.380 nan 0.000 0.545 18 L N 1.070 122.077 121.223 -0.360 0.000 2.346 18 L HA 0.516 4.856 4.340 0.000 0.000 0.276 18 L C 0.115 176.807 176.870 -0.297 0.000 1.006 18 L CA -0.848 53.689 54.840 -0.505 0.000 0.817 18 L CB 0.983 42.498 42.059 -0.907 0.000 1.272 18 L HN -0.106 nan 8.230 nan 0.000 0.421 19 F N 1.311 121.139 119.950 -0.203 0.000 2.504 19 F HA 0.105 4.632 4.527 0.000 0.000 0.369 19 F C 1.463 177.312 175.800 0.082 0.000 1.082 19 F CA 0.104 57.972 58.000 -0.220 0.000 1.216 19 F CB 0.819 39.517 39.000 -0.504 0.000 1.108 19 F HN 0.513 nan 8.300 nan 0.000 0.554 20 T N 1.557 116.349 114.554 0.396 0.000 2.898 20 T HA 0.314 4.664 4.350 0.000 0.000 0.241 20 T C 1.616 176.491 174.700 0.292 0.000 1.024 20 T CA 0.696 63.041 62.100 0.408 0.000 1.174 20 T CB -0.775 68.268 68.868 0.292 0.000 0.873 20 T HN 0.900 nan 8.240 nan 0.000 0.422 21 G N 0.847 109.861 108.800 0.357 0.000 2.561 21 G HA2 -0.270 3.691 3.960 0.000 0.000 0.289 21 G HA3 -0.270 3.691 3.960 0.000 0.000 0.289 21 G C 0.403 175.461 174.900 0.264 0.000 1.169 21 G CA 0.457 45.754 45.100 0.327 0.000 0.980 21 G HN 0.452 nan 8.290 nan 0.000 0.550 22 W N 1.205 122.414 121.300 -0.153 0.000 3.256 22 W HA 0.502 5.162 4.660 0.000 0.000 0.269 22 W C 1.317 177.794 176.519 -0.070 0.000 1.310 22 W CA 0.062 57.341 57.345 -0.110 0.000 1.673 22 W CB -0.561 28.829 29.460 -0.116 0.000 1.115 22 W HN 0.348 nan 8.180 nan 0.000 0.686 23 V N 2.000 121.967 119.914 0.089 0.000 2.540 23 V HA -0.150 3.970 4.120 0.000 0.000 0.297 23 V C 0.463 176.455 176.094 -0.170 0.000 1.024 23 V CA 0.185 62.444 62.300 -0.067 0.000 1.105 23 V CB 0.446 32.100 31.823 -0.281 0.000 0.938 23 V HN -0.146 nan 8.190 nan 0.000 0.482 24 D N 4.788 125.104 120.400 -0.141 0.000 2.688 24 D HA 0.167 4.808 4.640 0.000 0.000 0.228 24 D C -0.091 176.071 176.300 -0.230 0.000 1.116 24 D CA 0.017 53.928 54.000 -0.148 0.000 1.023 24 D CB 0.064 40.808 40.800 -0.094 0.000 1.100 24 D HN 0.293 nan 8.370 nan 0.000 0.487 25 V N 2.810 122.527 119.914 -0.329 0.000 2.583 25 V HA 0.088 4.208 4.120 0.000 0.000 0.287 25 V C 0.816 176.786 176.094 -0.207 0.000 1.051 25 V CA -0.677 61.387 62.300 -0.393 0.000 1.010 25 V CB 1.239 32.680 31.823 -0.637 0.000 0.988 25 V HN 0.306 nan 8.190 nan 0.000 0.478 26 K N 3.647 123.957 120.400 -0.149 0.000 2.382 26 K HA 0.223 4.543 4.320 0.000 0.000 0.275 26 K C -0.257 176.309 176.600 -0.055 0.000 1.009 26 K CA -0.649 55.588 56.287 -0.084 0.000 0.970 26 K CB 0.654 33.125 32.500 -0.048 0.000 0.934 26 K HN 0.498 nan 8.250 nan 0.000 0.479 27 L N 3.575 124.765 121.223 -0.055 0.000 2.483 27 L HA 0.007 4.347 4.340 0.000 0.000 0.276 27 L C -0.018 176.861 176.870 0.014 0.000 1.213 27 L CA 0.805 55.631 54.840 -0.023 0.000 0.843 27 L CB 0.766 42.806 42.059 -0.032 0.000 1.107 27 L HN 0.859 nan 8.230 nan 0.000 0.487 28 S N 3.317 119.042 115.700 0.041 0.000 2.669 28 S HA 0.565 5.035 4.470 0.000 0.000 0.270 28 S C 1.155 175.776 174.600 0.037 0.000 1.225 28 S CA -0.236 57.991 58.200 0.046 0.000 0.991 28 S CB 1.058 64.294 63.200 0.060 0.000 0.987 28 S HN 0.919 nan 8.310 nan 0.000 0.552 29 A N 1.155 123.994 122.820 0.033 0.000 1.933 29 A HA -0.106 4.214 4.320 0.000 0.000 0.218 29 A C 2.125 179.726 177.584 0.029 0.000 1.175 29 A CA 1.893 53.947 52.037 0.027 0.000 0.628 29 A CB -0.993 18.021 19.000 0.024 0.000 0.814 29 A HN 1.014 nan 8.150 nan 0.000 0.444 30 K N -0.380 120.040 120.400 0.033 0.000 2.155 30 K HA 0.044 4.364 4.320 0.000 0.000 0.203 30 K C 1.858 178.482 176.600 0.040 0.000 1.052 30 K CA 1.437 57.744 56.287 0.033 0.000 0.948 30 K CB -0.633 31.887 32.500 0.033 0.000 0.728 30 K HN 0.221 nan 8.250 nan 0.000 0.448 31 G N 0.955 109.785 108.800 0.050 0.000 2.408 31 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 31 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 31 G C 1.306 176.235 174.900 0.047 0.000 1.150 31 G CA 0.616 45.754 45.100 0.063 0.000 0.776 31 G HN 0.435 nan 8.290 nan 0.000 0.542 32 Q N -0.207 119.613 119.800 0.033 0.000 2.170 32 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 32 Q C 2.683 178.697 176.000 0.024 0.000 0.976 32 Q CA 1.254 57.072 55.803 0.024 0.000 0.858 32 Q CB -0.145 28.604 28.738 0.018 0.000 0.907 32 Q HN 0.579 nan 8.270 nan 0.000 0.433 33 Q N 0.604 120.419 119.800 0.025 0.000 2.119 33 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 33 Q C 1.804 177.819 176.000 0.025 0.000 0.972 33 Q CA 1.048 56.865 55.803 0.023 0.000 0.847 33 Q CB 0.095 28.846 28.738 0.021 0.000 0.903 33 Q HN 0.418 nan 8.270 nan 0.000 0.433 34 E N 0.694 120.912 120.200 0.030 0.000 2.077 34 E HA -0.184 4.166 4.350 0.000 0.000 0.193 34 E C 2.043 178.662 176.600 0.031 0.000 0.989 34 E CA 0.831 57.250 56.400 0.031 0.000 0.800 34 E CB -0.149 29.573 29.700 0.038 0.000 0.746 34 E HN 0.350 nan 8.360 nan 0.000 0.452 35 A N 1.869 124.709 122.820 0.034 0.000 1.873 35 A HA -0.217 4.103 4.320 0.000 0.000 0.218 35 A C 2.457 180.054 177.584 0.022 0.000 1.193 35 A CA 2.066 54.120 52.037 0.029 0.000 0.629 35 A CB -0.841 18.174 19.000 0.025 0.000 0.826 35 A HN 0.308 nan 8.150 nan 0.000 0.447 36 A N -0.435 122.397 122.820 0.021 0.000 1.883 36 A HA -0.189 4.132 4.320 0.000 0.000 0.217 36 A C 2.195 179.791 177.584 0.020 0.000 1.186 36 A CA 2.353 54.402 52.037 0.019 0.000 0.624 36 A CB -0.480 18.531 19.000 0.019 0.000 0.822 36 A HN 0.489 nan 8.150 nan 0.000 0.444 37 R N 0.247 120.760 120.500 0.021 0.000 2.096 37 R HA -0.027 4.314 4.340 0.000 0.000 0.235 37 R C 2.111 178.425 176.300 0.022 0.000 1.127 37 R CA 1.947 58.060 56.100 0.021 0.000 0.968 37 R CB -0.966 29.346 30.300 0.020 0.000 0.861 37 R HN 0.397 nan 8.270 nan 0.000 0.440 38 A N -0.383 122.451 122.820 0.024 0.000 1.908 38 A HA -0.053 4.267 4.320 0.000 0.000 0.218 38 A C 2.406 180.000 177.584 0.017 0.000 1.181 38 A CA 1.779 53.831 52.037 0.024 0.000 0.627 38 A CB -1.441 17.574 19.000 0.025 0.000 0.818 38 A HN 0.533 nan 8.150 nan 0.000 0.445 39 G N -0.494 108.316 108.800 0.016 0.000 2.418 39 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 39 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 39 G C 1.339 176.251 174.900 0.020 0.000 1.158 39 G CA 0.930 46.039 45.100 0.014 0.000 0.771 39 G HN 0.507 nan 8.290 nan 0.000 0.545 40 E N 0.172 120.386 120.200 0.022 0.000 2.153 40 E HA -0.072 4.278 4.350 0.000 0.000 0.194 40 E C 2.500 179.114 176.600 0.022 0.000 0.988 40 E CA 0.398 56.813 56.400 0.026 0.000 0.811 40 E CB -0.278 29.436 29.700 0.024 0.000 0.746 40 E HN 0.286 nan 8.360 nan 0.000 0.466 41 L N 0.598 121.832 121.223 0.018 0.000 2.056 41 L HA -0.082 4.258 4.340 0.000 0.000 0.207 41 L C 2.396 179.265 176.870 -0.002 0.000 1.078 41 L CA 1.158 56.007 54.840 0.016 0.000 0.749 41 L CB -0.991 41.083 42.059 0.025 0.000 0.901 41 L HN 0.098 nan 8.230 nan 0.000 0.433 42 L N -0.695 120.521 121.223 -0.012 0.000 1.989 42 L HA -0.288 4.052 4.340 0.000 0.000 0.211 42 L C 2.608 179.432 176.870 -0.076 0.000 1.071 42 L CA 1.664 56.473 54.840 -0.051 0.000 0.749 42 L CB -0.550 41.487 42.059 -0.036 0.000 0.890 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 K N 0.245 120.644 120.400 -0.003 0.000 1.985 43 K HA -0.266 4.055 4.320 0.000 0.000 0.210 43 K C 2.138 178.761 176.600 0.038 0.000 1.047 43 K CA 1.860 58.181 56.287 0.056 0.000 0.932 43 K CB -0.162 32.388 32.500 0.083 0.000 0.716 43 K HN 0.233 nan 8.250 nan 0.000 0.439 44 E N 0.244 120.460 120.200 0.026 0.000 2.085 44 E HA -0.202 4.148 4.350 0.000 0.000 0.194 44 E C 1.187 177.792 176.600 0.007 0.000 0.994 44 E CA 1.230 57.646 56.400 0.026 0.000 0.801 44 E CB 0.210 29.924 29.700 0.023 0.000 0.743 44 E HN 0.149 nan 8.360 nan 0.000 0.453 45 K N 0.498 120.884 120.400 -0.022 0.000 2.444 45 K HA 0.034 4.354 4.320 0.000 0.000 0.193 45 K C -0.023 176.517 176.600 -0.101 0.000 1.024 45 K CA 0.139 56.407 56.287 -0.033 0.000 1.077 45 K CB 0.287 32.786 32.500 -0.002 0.000 0.833 45 K HN 0.125 nan 8.250 nan 0.000 0.517 46 K N 0.437 120.714 120.400 -0.204 0.000 3.239 46 K HA -0.115 4.205 4.320 0.000 0.000 0.270 46 K C -0.933 175.204 176.600 -0.773 0.000 1.049 46 K CA 0.135 56.123 56.287 -0.498 0.000 0.769 46 K CB -1.732 30.718 32.500 -0.085 0.000 1.305 46 K HN -0.110 nan 8.250 nan 0.000 0.469 47 V N 2.286 121.749 119.914 -0.751 0.000 2.326 47 V HA 0.248 4.368 4.120 0.000 0.000 0.281 47 V C -0.659 175.123 176.094 -0.519 0.000 1.015 47 V CA -0.590 61.430 62.300 -0.467 0.000 0.823 47 V CB 0.462 32.166 31.823 -0.199 0.000 1.009 47 V HN 0.182 nan 8.190 nan 0.000 0.436 48 Y N 5.705 126.018 120.300 0.022 0.000 2.717 48 Y HA 0.458 5.008 4.550 0.000 0.000 0.329 48 Y C -2.198 173.690 175.900 -0.020 0.000 1.017 48 Y CA -3.710 54.393 58.100 0.005 0.000 1.275 48 Y CB 0.451 38.932 38.460 0.034 0.000 1.109 48 Y HN 0.472 nan 8.280 nan 0.000 0.511 49 P HA 0.044 nan 4.420 nan 0.000 0.268 49 P C 0.176 177.440 177.300 -0.060 0.000 1.204 49 P CA 0.206 63.301 63.100 -0.009 0.000 0.768 49 P CB 1.233 32.905 31.700 -0.047 0.000 0.842 50 D N 0.643 121.021 120.400 -0.038 0.000 2.355 50 D HA 0.089 4.729 4.640 0.000 0.000 0.206 50 D C 0.262 176.492 176.300 -0.116 0.000 1.010 50 D CA 0.714 54.678 54.000 -0.060 0.000 0.875 50 D CB 0.640 41.459 40.800 0.031 0.000 0.966 50 D HN 0.138 nan 8.370 nan 0.000 0.512 51 V N 0.669 120.523 119.914 -0.101 0.000 3.048 51 V HA 0.486 4.606 4.120 0.000 0.000 0.303 51 V C -2.105 173.904 176.094 -0.141 0.000 1.214 51 V CA -0.967 61.246 62.300 -0.145 0.000 0.984 51 V CB 2.683 34.430 31.823 -0.126 0.000 1.054 51 V HN -0.086 nan 8.190 nan 0.000 0.430 52 L N 5.684 126.771 121.223 -0.226 0.000 2.362 52 L HA 0.778 5.118 4.340 0.000 0.000 0.271 52 L C -1.859 174.834 176.870 -0.295 0.000 1.002 52 L CA -0.094 54.652 54.840 -0.157 0.000 0.818 52 L CB 1.954 43.939 42.059 -0.124 0.000 1.298 52 L HN 0.693 nan 8.230 nan 0.000 0.420 53 Y N 2.338 122.658 120.300 0.034 0.000 2.409 53 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 53 Y C 0.346 176.273 175.900 0.045 0.000 0.973 53 Y CA -0.171 57.974 58.100 0.075 0.000 1.064 53 Y CB 2.352 40.896 38.460 0.140 0.000 1.207 53 Y HN 0.771 nan 8.280 nan 0.000 0.452 54 T N -1.656 113.002 114.554 0.175 0.000 2.838 54 T HA 0.674 5.024 4.350 0.000 0.000 0.292 54 T C -0.055 174.682 174.700 0.062 0.000 1.113 54 T CA -0.740 61.413 62.100 0.088 0.000 1.008 54 T CB 1.144 70.030 68.868 0.030 0.000 1.259 54 T HN 0.592 nan 8.240 nan 0.000 0.520 55 S N 0.438 116.174 115.700 0.059 0.000 2.598 55 S HA 0.425 4.895 4.470 0.000 0.000 0.267 55 S C 0.510 175.126 174.600 0.026 0.000 1.189 55 S CA -0.846 57.387 58.200 0.055 0.000 1.010 55 S CB 0.109 63.444 63.200 0.225 0.000 1.084 55 S HN 0.710 nan 8.310 nan 0.000 0.541 56 K N 0.261 120.661 120.400 -0.000 0.000 2.493 56 K HA 0.372 4.692 4.320 0.000 0.000 0.207 56 K C -0.712 175.844 176.600 -0.073 0.000 1.033 56 K CA 0.064 56.324 56.287 -0.045 0.000 1.161 56 K CB -0.554 31.909 32.500 -0.061 0.000 0.873 56 K HN 0.498 nan 8.250 nan 0.000 0.491 57 L N 0.544 121.759 121.223 -0.014 0.000 2.313 57 L HA 0.210 4.551 4.340 0.000 0.000 0.283 57 L C 1.398 178.255 176.870 -0.022 0.000 1.013 57 L CA -0.396 54.432 54.840 -0.020 0.000 0.816 57 L CB 1.846 43.910 42.059 0.009 0.000 1.236 57 L HN -0.045 nan 8.230 nan 0.000 0.419 58 S N 2.068 117.728 115.700 -0.066 0.000 2.380 58 S HA -0.262 4.208 4.470 0.000 0.000 0.229 58 S C 1.923 176.463 174.600 -0.099 0.000 1.043 58 S CA 2.120 60.274 58.200 -0.076 0.000 1.038 58 S CB -0.372 62.779 63.200 -0.082 0.000 0.872 58 S HN 0.786 nan 8.310 nan 0.000 0.456 59 R N 1.906 122.316 120.500 -0.151 0.000 2.091 59 R HA -0.006 4.334 4.340 0.000 0.000 0.238 59 R C 2.269 178.398 176.300 -0.285 0.000 1.136 59 R CA 1.497 57.437 56.100 -0.268 0.000 0.959 59 R CB -0.670 29.350 30.300 -0.468 0.000 0.856 59 R HN 0.369 nan 8.270 nan 0.000 0.437 60 A N 1.322 123.997 122.820 -0.243 0.000 1.930 60 A HA 0.076 4.396 4.320 0.000 0.000 0.215 60 A C 2.221 179.760 177.584 -0.076 0.000 1.176 60 A CA 0.842 52.778 52.037 -0.168 0.000 0.632 60 A CB -0.252 18.590 19.000 -0.264 0.000 0.819 60 A HN 0.307 nan 8.150 nan 0.000 0.445 61 I N -0.739 119.795 120.570 -0.060 0.000 2.252 61 I HA -0.262 3.908 4.170 0.000 0.000 0.245 61 I C 2.726 178.820 176.117 -0.039 0.000 1.102 61 I CA 1.628 62.904 61.300 -0.041 0.000 1.385 61 I CB -0.311 37.667 38.000 -0.037 0.000 1.064 61 I HN 0.453 nan 8.210 nan 0.000 0.414 62 Q N 0.514 120.287 119.800 -0.046 0.000 2.124 62 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 62 Q C 2.105 178.092 176.000 -0.022 0.000 0.977 62 Q CA 2.049 57.832 55.803 -0.034 0.000 0.850 62 Q CB 0.019 28.735 28.738 -0.037 0.000 0.901 62 Q HN 0.446 nan 8.270 nan 0.000 0.429 63 T N 0.449 114.990 114.554 -0.022 0.000 2.684 63 T HA -0.185 4.165 4.350 0.000 0.000 0.267 63 T C 1.748 176.446 174.700 -0.002 0.000 1.036 63 T CA 1.366 63.467 62.100 0.003 0.000 1.148 63 T CB -0.416 68.471 68.868 0.031 0.000 0.863 63 T HN 0.484 nan 8.240 nan 0.000 0.436 64 A N 1.954 124.766 122.820 -0.013 0.000 1.877 64 A HA -0.162 4.158 4.320 0.000 0.000 0.216 64 A C 2.154 179.725 177.584 -0.023 0.000 1.186 64 A CA 1.915 53.941 52.037 -0.018 0.000 0.620 64 A CB -0.919 18.067 19.000 -0.023 0.000 0.822 64 A HN 0.638 nan 8.150 nan 0.000 0.443 65 N N -0.264 118.422 118.700 -0.022 0.000 2.043 65 N HA -0.144 4.596 4.740 0.000 0.000 0.193 65 N C 1.661 177.164 175.510 -0.011 0.000 1.037 65 N CA 1.638 54.676 53.050 -0.019 0.000 0.851 65 N CB -0.354 38.123 38.487 -0.017 0.000 1.027 65 N HN 0.510 nan 8.380 nan 0.000 0.422 66 I N 1.078 121.645 120.570 -0.005 0.000 2.252 66 I HA -0.207 3.963 4.170 0.000 0.000 0.245 66 I C 2.510 178.630 176.117 0.004 0.000 1.102 66 I CA 0.719 62.020 61.300 0.002 0.000 1.385 66 I CB -0.325 37.679 38.000 0.006 0.000 1.064 66 I HN 0.152 nan 8.210 nan 0.000 0.414 67 A N 0.945 123.766 122.820 0.001 0.000 1.877 67 A HA -0.137 4.183 4.320 0.000 0.000 0.216 67 A C 2.287 179.869 177.584 -0.004 0.000 1.186 67 A CA 1.414 53.452 52.037 0.002 0.000 0.620 67 A CB -0.872 18.129 19.000 0.001 0.000 0.822 67 A HN 0.384 nan 8.150 nan 0.000 0.443 68 L N -0.608 120.604 121.223 -0.019 0.000 2.201 68 L HA -0.135 4.205 4.340 0.000 0.000 0.212 68 L C 2.669 179.530 176.870 -0.015 0.000 1.105 68 L CA 1.212 56.031 54.840 -0.035 0.000 0.775 68 L CB -0.374 41.642 42.059 -0.072 0.000 0.913 68 L HN 0.474 nan 8.230 nan 0.000 0.440 69 E N 0.788 120.987 120.200 -0.001 0.000 2.072 69 E HA -0.206 4.144 4.350 0.000 0.000 0.191 69 E C 1.963 178.579 176.600 0.026 0.000 0.985 69 E CA 1.156 57.565 56.400 0.015 0.000 0.801 69 E CB 0.201 29.910 29.700 0.015 0.000 0.750 69 E HN 0.277 nan 8.360 nan 0.000 0.452 70 K N 0.134 120.548 120.400 0.022 0.000 2.211 70 K HA -0.026 4.294 4.320 0.000 0.000 0.203 70 K C 1.834 178.459 176.600 0.041 0.000 1.050 70 K CA 0.985 57.290 56.287 0.030 0.000 0.945 70 K CB -0.272 32.243 32.500 0.025 0.000 0.732 70 K HN 0.134 nan 8.250 nan 0.000 0.451 71 A N 0.982 123.824 122.820 0.037 0.000 2.218 71 A HA -0.024 4.296 4.320 0.000 0.000 0.209 71 A C -0.287 177.348 177.584 0.084 0.000 1.168 71 A CA 0.315 52.388 52.037 0.061 0.000 0.804 71 A CB 0.043 19.068 19.000 0.041 0.000 0.834 71 A HN 0.305 nan 8.150 nan 0.000 0.482 72 D N -1.064 119.375 120.400 0.066 0.000 2.800 72 D HA -0.132 4.509 4.640 0.000 0.000 0.232 72 D C 0.039 176.403 176.300 0.108 0.000 1.137 72 D CA 0.826 54.882 54.000 0.095 0.000 0.718 72 D CB -1.007 39.858 40.800 0.110 0.000 1.084 72 D HN 0.625 nan 8.370 nan 0.000 0.432 73 R N 0.008 120.498 120.500 -0.016 0.000 2.688 73 R HA 0.247 4.587 4.340 0.000 0.000 0.396 73 R C 1.667 177.736 176.300 -0.385 0.000 1.081 73 R CA -0.351 55.578 56.100 -0.285 0.000 1.093 73 R CB 0.282 30.410 30.300 -0.288 0.000 1.338 73 R HN 0.126 nan 8.270 nan 0.000 0.613 74 L N 0.838 121.985 121.223 -0.127 0.000 2.201 74 L HA -0.099 4.241 4.340 0.000 0.000 0.212 74 L C 2.193 179.029 176.870 -0.057 0.000 1.105 74 L CA 1.184 55.982 54.840 -0.070 0.000 0.775 74 L CB -0.228 41.850 42.059 0.032 0.000 0.913 74 L HN 0.526 nan 8.230 nan 0.000 0.440 75 W N 1.839 123.138 121.300 -0.001 0.000 2.611 75 W HA 0.034 4.695 4.660 0.000 0.000 0.251 75 W C 0.965 177.476 176.519 -0.012 0.000 1.265 75 W CA -0.468 56.872 57.345 -0.007 0.000 1.295 75 W CB -1.098 28.357 29.460 -0.008 0.000 1.129 75 W HN 0.049 nan 8.180 nan 0.000 0.630 76 I N 1.602 121.872 120.570 -0.499 0.000 2.813 76 I HA 0.229 4.399 4.170 0.000 0.000 0.287 76 I C -1.912 174.119 176.117 -0.144 0.000 1.196 76 I CA -1.986 59.055 61.300 -0.433 0.000 1.421 76 I CB -0.324 37.289 38.000 -0.645 0.000 1.365 76 I HN -0.372 nan 8.210 nan 0.000 0.591 77 P HA 0.078 nan 4.420 nan 0.000 0.266 77 P C -0.636 176.576 177.300 -0.147 0.000 1.193 77 P CA -0.142 62.917 63.100 -0.069 0.000 0.770 77 P CB 0.761 32.421 31.700 -0.066 0.000 0.836 78 V N 1.296 121.131 119.914 -0.132 0.000 2.760 78 V HA 0.624 4.744 4.120 0.000 0.000 0.309 78 V C -1.353 174.648 176.094 -0.155 0.000 1.077 78 V CA -0.625 61.575 62.300 -0.167 0.000 0.910 78 V CB 2.091 33.851 31.823 -0.104 0.000 1.008 78 V HN 0.505 nan 8.190 nan 0.000 0.424 79 N N 4.500 123.066 118.700 -0.223 0.000 2.225 79 N HA 0.748 5.488 4.740 0.000 0.000 0.298 79 N C -1.324 174.227 175.510 0.069 0.000 1.076 79 N CA -0.944 52.067 53.050 -0.065 0.000 0.792 79 N CB 2.154 40.601 38.487 -0.067 0.000 1.498 79 N HN 0.769 nan 8.380 nan 0.000 0.474 80 R N 0.436 121.001 120.500 0.109 0.000 2.740 80 R HA 0.791 5.131 4.340 0.000 0.000 0.282 80 R C -1.112 175.212 176.300 0.039 0.000 0.969 80 R CA -0.999 55.147 56.100 0.077 0.000 0.918 80 R CB 2.099 32.419 30.300 0.034 0.000 1.175 80 R HN 0.455 nan 8.270 nan 0.000 0.464 81 S N 1.341 116.979 115.700 -0.103 0.000 2.543 81 S HA 0.185 4.655 4.470 0.000 0.000 0.271 81 S C 0.419 174.915 174.600 -0.174 0.000 1.148 81 S CA -0.962 57.068 58.200 -0.282 0.000 0.914 81 S CB 0.777 63.290 63.200 -1.146 0.000 1.096 81 S HN 0.868 nan 8.310 nan 0.000 0.471 82 W N 5.394 126.631 121.300 -0.104 0.000 2.421 82 W HA -0.066 4.594 4.660 0.000 0.000 0.270 82 W C 0.781 177.215 176.519 -0.141 0.000 1.233 82 W CA 0.599 57.884 57.345 -0.100 0.000 1.226 82 W CB -0.564 28.906 29.460 0.017 0.000 1.121 82 W HN 0.697 nan 8.180 nan 0.000 0.579 83 R N 0.899 120.806 120.500 -0.987 0.000 2.280 83 R HA 0.036 4.376 4.340 0.000 0.000 0.207 83 R C 1.911 177.932 176.300 -0.465 0.000 1.043 83 R CA 0.790 56.281 56.100 -1.015 0.000 1.006 83 R CB -0.257 29.428 30.300 -1.024 0.000 0.885 83 R HN 0.293 nan 8.270 nan 0.000 0.467 84 L N 0.383 121.409 121.223 -0.329 0.000 2.640 84 L HA 0.131 4.471 4.340 0.000 0.000 0.230 84 L C -0.047 176.834 176.870 0.019 0.000 1.123 84 L CA -0.434 54.337 54.840 -0.116 0.000 0.900 84 L CB -0.084 41.936 42.059 -0.065 0.000 1.146 84 L HN 0.033 nan 8.230 nan 0.000 0.484 85 N N 1.198 119.852 118.700 -0.075 0.000 2.381 85 N HA -0.027 4.713 4.740 0.000 0.000 0.241 85 N C 0.282 175.720 175.510 -0.120 0.000 1.279 85 N CA 0.114 53.049 53.050 -0.193 0.000 0.896 85 N CB 0.402 38.574 38.487 -0.525 0.000 1.118 85 N HN 0.041 nan 8.380 nan 0.000 0.438 86 E N 0.733 120.656 120.200 -0.461 0.000 2.409 86 E HA -0.016 4.334 4.350 0.000 0.000 0.257 86 E C -0.100 176.605 176.600 0.175 0.000 1.150 86 E CA -0.349 55.959 56.400 -0.154 0.000 0.942 86 E CB 0.568 30.128 29.700 -0.233 0.000 0.979 86 E HN 0.238 nan 8.360 nan 0.000 0.447 87 R N 2.856 123.438 120.500 0.136 0.000 2.522 87 R HA -0.073 4.267 4.340 0.000 0.000 0.284 87 R C -0.409 175.970 176.300 0.132 0.000 1.032 87 R CA -0.035 56.123 56.100 0.096 0.000 1.049 87 R CB -0.050 30.183 30.300 -0.112 0.000 0.956 87 R HN 0.674 nan 8.270 nan 0.000 0.422 88 H N 4.313 123.348 119.070 -0.058 0.000 2.929 88 H HA -0.089 4.467 4.556 0.000 0.000 0.317 88 H C -0.333 174.872 175.328 -0.204 0.000 1.031 88 H CA 0.630 56.507 56.048 -0.285 0.000 1.466 88 H CB 0.503 29.785 29.762 -0.800 0.000 1.482 88 H HN 0.572 nan 8.280 nan 0.000 0.561 89 Y N 3.898 124.130 120.300 -0.114 0.000 2.461 89 Y HA 0.077 4.627 4.550 0.000 0.000 0.277 89 Y C 1.777 177.641 175.900 -0.060 0.000 1.182 89 Y CA 0.765 58.808 58.100 -0.095 0.000 1.276 89 Y CB 0.062 38.457 38.460 -0.108 0.000 1.087 89 Y HN 1.087 nan 8.280 nan 0.000 0.519 90 G N 0.593 109.572 108.800 0.297 0.000 2.634 90 G HA2 -0.483 3.477 3.960 0.000 0.000 0.309 90 G HA3 -0.483 3.477 3.960 0.000 0.000 0.309 90 G C 0.957 175.939 174.900 0.138 0.000 1.265 90 G CA 0.756 45.968 45.100 0.187 0.000 0.998 90 G HN 0.327 nan 8.290 nan 0.000 0.551 91 D N -0.171 120.265 120.400 0.060 0.000 2.310 91 D HA 0.084 4.724 4.640 0.000 0.000 0.212 91 D C 2.559 178.925 176.300 0.110 0.000 0.965 91 D CA 0.603 54.659 54.000 0.093 0.000 0.879 91 D CB -0.114 40.729 40.800 0.072 0.000 0.921 91 D HN 0.210 nan 8.370 nan 0.000 0.510 92 L N 0.579 121.844 121.223 0.068 0.000 2.395 92 L HA 0.059 4.399 4.340 0.000 0.000 0.218 92 L C 0.715 177.625 176.870 0.067 0.000 1.130 92 L CA 0.774 55.632 54.840 0.031 0.000 0.826 92 L CB -0.584 41.315 42.059 -0.266 0.000 0.941 92 L HN 0.022 nan 8.230 nan 0.000 0.451 93 Q N 0.053 119.914 119.800 0.101 0.000 2.247 93 Q HA 0.276 4.617 4.340 0.000 0.000 0.288 93 Q C 1.173 177.128 176.000 -0.075 0.000 1.079 93 Q CA 0.784 56.665 55.803 0.130 0.000 0.932 93 Q CB -0.049 28.794 28.738 0.175 0.000 1.133 93 Q HN 0.450 nan 8.270 nan 0.000 0.377 94 G N 2.347 111.018 108.800 -0.214 0.000 2.143 94 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 94 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 94 G C -0.086 174.354 174.900 -0.766 0.000 0.981 94 G CA -0.249 44.225 45.100 -1.044 0.000 0.665 94 G HN 0.401 nan 8.290 nan 0.000 0.528 95 K N 0.713 120.917 120.400 -0.327 0.000 2.118 95 K HA 0.357 4.677 4.320 0.000 0.000 0.254 95 K C -0.396 176.052 176.600 -0.254 0.000 0.961 95 K CA -0.806 55.378 56.287 -0.172 0.000 0.876 95 K CB 1.358 33.899 32.500 0.068 0.000 1.077 95 K HN 0.250 nan 8.250 nan 0.000 0.440 96 D N 2.090 122.349 120.400 -0.235 0.000 2.383 96 D HA 0.000 4.641 4.640 0.000 0.000 0.252 96 D C 0.523 176.652 176.300 -0.285 0.000 1.166 96 D CA 0.272 54.101 54.000 -0.284 0.000 0.879 96 D CB 0.911 41.590 40.800 -0.200 0.000 1.164 96 D HN 0.338 nan 8.370 nan 0.000 0.462 97 K N 2.789 122.897 120.400 -0.486 0.000 2.026 97 K HA -0.138 4.182 4.320 0.000 0.000 0.208 97 K C 1.899 178.449 176.600 -0.083 0.000 1.048 97 K CA 1.282 57.309 56.287 -0.434 0.000 0.929 97 K CB -0.049 32.115 32.500 -0.559 0.000 0.713 97 K HN 0.453 nan 8.250 nan 0.000 0.439 98 A N 1.864 124.593 122.820 -0.153 0.000 1.933 98 A HA -0.188 4.132 4.320 0.000 0.000 0.218 98 A C 1.891 179.390 177.584 -0.143 0.000 1.175 98 A CA 1.369 53.311 52.037 -0.159 0.000 0.628 98 A CB -0.353 18.564 19.000 -0.138 0.000 0.814 98 A HN 0.285 nan 8.150 nan 0.000 0.444 99 E N -0.901 119.230 120.200 -0.114 0.000 2.204 99 E HA -0.121 4.229 4.350 0.000 0.000 0.195 99 E C 1.752 178.302 176.600 -0.084 0.000 0.990 99 E CA 1.434 57.775 56.400 -0.099 0.000 0.821 99 E CB -0.179 29.463 29.700 -0.096 0.000 0.750 99 E HN 0.595 nan 8.360 nan 0.000 0.477 100 T N 1.131 115.691 114.554 0.009 0.000 2.978 100 T HA -0.060 4.290 4.350 0.000 0.000 0.262 100 T C 1.688 176.469 174.700 0.135 0.000 1.063 100 T CA 0.226 62.421 62.100 0.159 0.000 1.140 100 T CB -0.042 69.187 68.868 0.603 0.000 0.886 100 T HN 0.043 nan 8.240 nan 0.000 0.470 101 L N 1.381 122.479 121.223 -0.209 0.000 2.191 101 L HA 0.002 4.342 4.340 0.000 0.000 0.212 101 L C 1.899 178.641 176.870 -0.213 0.000 1.103 101 L CA 1.760 56.248 54.840 -0.587 0.000 0.769 101 L CB -0.422 41.147 42.059 -0.817 0.000 0.908 101 L HN 0.110 nan 8.230 nan 0.000 0.438 102 K N -0.511 119.798 120.400 -0.152 0.000 2.029 102 K HA -0.115 4.205 4.320 0.000 0.000 0.205 102 K C 1.974 178.520 176.600 -0.091 0.000 1.042 102 K CA 1.046 57.271 56.287 -0.104 0.000 0.949 102 K CB -0.313 32.126 32.500 -0.102 0.000 0.740 102 K HN 0.124 nan 8.250 nan 0.000 0.442 103 K N 0.004 120.302 120.400 -0.170 0.000 2.520 103 K HA -0.133 4.187 4.320 0.000 0.000 0.197 103 K C 0.421 176.824 176.600 -0.329 0.000 1.043 103 K CA 1.131 57.240 56.287 -0.297 0.000 0.944 103 K CB 0.160 32.383 32.500 -0.462 0.000 0.770 103 K HN 0.060 nan 8.250 nan 0.000 0.480 104 F N -1.022 118.974 119.950 0.077 0.000 2.815 104 F HA 0.290 4.818 4.527 0.000 0.000 0.328 104 F C 0.664 176.486 175.800 0.037 0.000 0.982 104 F CA 0.359 58.403 58.000 0.074 0.000 1.154 104 F CB 0.784 39.861 39.000 0.128 0.000 0.980 104 F HN 0.068 nan 8.300 nan 0.000 0.603 105 G N 1.049 109.958 108.800 0.183 0.000 2.719 105 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 105 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 105 G C 0.399 175.362 174.900 0.106 0.000 1.201 105 G CA -0.085 45.070 45.100 0.093 0.000 0.768 105 G HN 0.236 nan 8.290 nan 0.000 0.629 106 E N -0.269 119.958 120.200 0.046 0.000 2.253 106 E HA -0.206 4.144 4.350 0.000 0.000 0.202 106 E C 2.011 178.694 176.600 0.137 0.000 1.014 106 E CA 2.107 58.551 56.400 0.074 0.000 0.823 106 E CB 0.102 29.823 29.700 0.035 0.000 0.736 106 E HN 0.515 nan 8.360 nan 0.000 0.478 107 E N -0.527 119.727 120.200 0.090 0.000 2.307 107 E HA -0.042 4.308 4.350 0.000 0.000 0.195 107 E C 1.638 178.241 176.600 0.004 0.000 0.975 107 E CA 0.364 56.797 56.400 0.055 0.000 0.878 107 E CB 0.159 29.873 29.700 0.024 0.000 0.845 107 E HN 0.187 nan 8.360 nan 0.000 0.488 108 K N 0.053 120.447 120.400 -0.010 0.000 2.186 108 K HA -0.032 4.289 4.320 0.000 0.000 0.202 108 K C 1.961 178.379 176.600 -0.304 0.000 1.052 108 K CA 0.267 56.419 56.287 -0.225 0.000 0.965 108 K CB -0.017 32.323 32.500 -0.267 0.000 0.746 108 K HN -0.016 nan 8.250 nan 0.000 0.457 109 F N 2.085 121.972 119.950 -0.104 0.000 2.113 109 F HA -0.150 4.377 4.527 0.000 0.000 0.297 109 F C 1.857 177.686 175.800 0.047 0.000 1.103 109 F CA 1.926 59.966 58.000 0.067 0.000 1.248 109 F CB -0.512 38.606 39.000 0.196 0.000 0.999 109 F HN 0.114 nan 8.300 nan 0.000 0.475 110 N N -0.471 118.355 118.700 0.209 0.000 2.223 110 N HA -0.178 4.562 4.740 0.000 0.000 0.185 110 N C 1.655 177.141 175.510 -0.039 0.000 1.016 110 N CA 2.078 55.179 53.050 0.085 0.000 0.863 110 N CB -0.455 38.122 38.487 0.150 0.000 0.983 110 N HN 0.318 nan 8.380 nan 0.000 0.429 111 T N -0.377 114.119 114.554 -0.097 0.000 2.614 111 T HA -0.132 4.218 4.350 0.000 0.000 0.263 111 T C 1.146 175.816 174.700 -0.049 0.000 1.055 111 T CA 1.458 63.492 62.100 -0.110 0.000 1.162 111 T CB -0.535 68.207 68.868 -0.210 0.000 0.863 111 T HN 0.251 nan 8.240 nan 0.000 0.414 112 Y N 1.552 121.758 120.300 -0.157 0.000 2.241 112 Y HA -0.037 4.513 4.550 0.000 0.000 0.286 112 Y C 2.589 178.373 175.900 -0.193 0.000 1.166 112 Y CA 0.442 58.429 58.100 -0.188 0.000 1.203 112 Y CB -0.524 37.816 38.460 -0.200 0.000 0.977 112 Y HN 0.140 nan 8.280 nan 0.000 0.529 113 R N -0.719 119.736 120.500 -0.076 0.000 2.066 113 R HA 0.056 4.396 4.340 0.000 0.000 0.224 113 R C 1.306 177.592 176.300 -0.023 0.000 1.122 113 R CA 0.716 56.769 56.100 -0.077 0.000 0.974 113 R CB 0.173 30.333 30.300 -0.233 0.000 0.871 113 R HN 0.046 nan 8.270 nan 0.000 0.435 114 R N 0.550 121.043 120.500 -0.012 0.000 2.596 114 R HA 0.153 4.493 4.340 0.000 0.000 0.369 114 R C -0.005 176.320 176.300 0.042 0.000 1.042 114 R CA -0.029 56.087 56.100 0.026 0.000 1.120 114 R CB 1.115 31.445 30.300 0.050 0.000 1.353 114 R HN 0.090 nan 8.270 nan 0.000 0.564 115 S N -0.839 114.877 115.700 0.026 0.000 2.610 115 S HA 0.181 4.651 4.470 0.000 0.000 0.273 115 S C 0.945 175.597 174.600 0.087 0.000 1.274 115 S CA -0.587 57.647 58.200 0.057 0.000 1.023 115 S CB 1.061 64.279 63.200 0.030 0.000 0.962 115 S HN 0.172 nan 8.310 nan 0.000 0.523 116 F N 2.058 121.994 119.950 -0.023 0.000 2.128 116 F HA 0.045 4.572 4.527 0.000 0.000 0.295 116 F C 1.491 177.273 175.800 -0.031 0.000 1.100 116 F CA 2.001 59.985 58.000 -0.026 0.000 1.260 116 F CB -0.089 38.899 39.000 -0.020 0.000 1.009 116 F HN 0.772 nan 8.300 nan 0.000 0.476 117 D N -1.120 119.265 120.400 -0.025 0.000 2.469 117 D HA 0.152 4.793 4.640 0.000 0.000 0.213 117 D C -0.435 175.817 176.300 -0.081 0.000 1.135 117 D CA 0.265 54.191 54.000 -0.123 0.000 0.834 117 D CB -0.505 40.309 40.800 0.024 0.000 1.009 117 D HN 0.037 nan 8.370 nan 0.000 0.507 118 V N 2.899 122.785 119.914 -0.046 0.000 2.333 118 V HA 0.400 4.520 4.120 0.000 0.000 0.274 118 V C -2.124 173.946 176.094 -0.041 0.000 1.028 118 V CA -1.423 60.863 62.300 -0.023 0.000 0.851 118 V CB 1.415 33.251 31.823 0.023 0.000 1.000 118 V HN 0.062 nan 8.190 nan 0.000 0.456 119 P HA 0.449 nan 4.420 nan 0.000 0.278 119 P C -2.828 174.328 177.300 -0.240 0.000 1.258 119 P CA -2.074 60.926 63.100 -0.167 0.000 0.811 119 P CB 0.896 32.486 31.700 -0.183 0.000 1.063 120 P HA 0.273 nan 4.420 nan 0.000 0.273 120 P C -2.342 174.654 177.300 -0.507 0.000 1.250 120 P CA -1.165 61.459 63.100 -0.794 0.000 0.793 120 P CB -1.142 30.260 31.700 -0.496 0.000 1.011 121 P HA 0.141 nan 4.420 nan 0.000 0.272 121 P C -2.282 174.927 177.300 -0.152 0.000 1.223 121 P CA -1.130 61.837 63.100 -0.223 0.000 0.784 121 P CB -0.863 30.762 31.700 -0.124 0.000 0.923 122 P HA 0.151 nan 4.420 nan 0.000 0.272 122 P C -0.385 176.894 177.300 -0.035 0.000 1.230 122 P CA 0.026 63.064 63.100 -0.104 0.000 0.788 122 P CB 0.763 32.389 31.700 -0.123 0.000 0.949 123 I N 0.887 121.458 120.570 0.002 0.000 2.440 123 I HA 0.184 4.354 4.170 0.000 0.000 0.294 123 I C 0.275 176.410 176.117 0.029 0.000 0.995 123 I CA -0.581 60.759 61.300 0.067 0.000 1.306 123 I CB 0.826 38.927 38.000 0.169 0.000 1.407 123 I HN 0.272 nan 8.210 nan 0.000 0.501 124 D N 5.149 125.572 120.400 0.038 0.000 2.382 124 D HA 0.226 4.866 4.640 0.000 0.000 0.245 124 D C 1.067 177.376 176.300 0.015 0.000 1.120 124 D CA 0.504 54.514 54.000 0.015 0.000 0.890 124 D CB 1.752 42.563 40.800 0.018 0.000 1.201 124 D HN 0.653 nan 8.370 nan 0.000 0.433 125 A N 2.884 125.701 122.820 -0.005 0.000 1.927 125 A HA -0.228 4.092 4.320 0.000 0.000 0.220 125 A C 2.005 179.588 177.584 -0.001 0.000 1.185 125 A CA 2.278 54.311 52.037 -0.007 0.000 0.639 125 A CB -0.977 18.012 19.000 -0.019 0.000 0.820 125 A HN 0.674 nan 8.150 nan 0.000 0.451 126 S N -0.716 114.980 115.700 -0.006 0.000 2.701 126 S HA 0.202 4.672 4.470 0.000 0.000 0.220 126 S C 0.753 175.337 174.600 -0.028 0.000 0.954 126 S CA 0.529 58.720 58.200 -0.015 0.000 0.936 126 S CB -0.706 62.485 63.200 -0.015 0.000 0.777 126 S HN 0.586 nan 8.310 nan 0.000 0.518 127 S N 1.964 117.655 115.700 -0.015 0.000 2.565 127 S HA 0.342 4.812 4.470 0.000 0.000 0.276 127 S C -1.672 172.847 174.600 -0.134 0.000 1.326 127 S CA -1.205 56.972 58.200 -0.039 0.000 1.045 127 S CB 0.759 63.990 63.200 0.051 0.000 0.918 127 S HN 0.114 nan 8.310 nan 0.000 0.505 128 P HA -0.010 nan 4.420 nan 0.000 0.221 128 P C -0.010 176.986 177.300 -0.507 0.000 1.145 128 P CA 1.091 63.888 63.100 -0.505 0.000 0.795 128 P CB 0.014 31.209 31.700 -0.842 0.000 0.775 129 F N -1.896 118.129 119.950 0.124 0.000 2.639 129 F HA 0.256 4.783 4.527 0.000 0.000 0.300 129 F C 1.155 177.025 175.800 0.117 0.000 1.109 129 F CA -0.468 57.622 58.000 0.149 0.000 1.335 129 F CB -0.674 38.455 39.000 0.215 0.000 1.014 129 F HN -0.241 nan 8.300 nan 0.000 0.537 130 S N 0.233 116.032 115.700 0.166 0.000 2.554 130 S HA 0.266 4.736 4.470 0.000 0.000 0.278 130 S C 0.757 175.456 174.600 0.165 0.000 1.242 130 S CA -0.376 57.919 58.200 0.159 0.000 1.051 130 S CB 1.098 64.351 63.200 0.089 0.000 0.986 130 S HN 0.241 nan 8.310 nan 0.000 0.502 131 Q N 2.043 121.976 119.800 0.222 0.000 2.222 131 Q HA 0.288 4.628 4.340 0.000 0.000 0.206 131 Q C -0.164 175.962 176.000 0.210 0.000 0.877 131 Q CA 0.053 56.024 55.803 0.280 0.000 0.958 131 Q CB 0.248 29.288 28.738 0.503 0.000 1.075 131 Q HN 0.411 nan 8.270 nan 0.000 0.483 132 K N 0.510 120.974 120.400 0.106 0.000 2.402 132 K HA 0.218 4.538 4.320 0.000 0.000 0.285 132 K C 0.571 177.204 176.600 0.054 0.000 1.054 132 K CA 0.867 57.181 56.287 0.046 0.000 1.001 132 K CB 0.054 32.552 32.500 -0.003 0.000 0.946 132 K HN 0.474 nan 8.250 nan 0.000 0.473 133 G N 3.786 112.620 108.800 0.057 0.000 2.157 133 G HA2 -0.201 3.759 3.960 0.000 0.000 0.239 133 G HA3 -0.201 3.759 3.960 0.000 0.000 0.239 133 G C -0.242 174.686 174.900 0.047 0.000 0.982 133 G CA -0.028 45.093 45.100 0.034 0.000 0.650 133 G HN 0.655 nan 8.290 nan 0.000 0.527 134 D N 0.281 120.751 120.400 0.118 0.000 2.424 134 D HA 0.310 4.950 4.640 0.000 0.000 0.244 134 D C 1.325 177.613 176.300 -0.021 0.000 1.134 134 D CA -0.110 53.936 54.000 0.077 0.000 0.881 134 D CB 0.877 41.773 40.800 0.160 0.000 1.191 134 D HN 0.338 nan 8.370 nan 0.000 0.445 135 E N 2.074 122.218 120.200 -0.093 0.000 2.160 135 E HA -0.242 4.108 4.350 0.000 0.000 0.195 135 E C 1.542 178.008 176.600 -0.223 0.000 0.991 135 E CA 0.772 57.083 56.400 -0.148 0.000 0.810 135 E CB 0.201 29.827 29.700 -0.123 0.000 0.742 135 E HN 0.434 nan 8.360 nan 0.000 0.466 136 R N -0.729 119.567 120.500 -0.339 0.000 2.339 136 R HA -0.106 4.234 4.340 0.000 0.000 0.199 136 R C 0.348 176.339 176.300 -0.516 0.000 1.018 136 R CA 0.905 56.726 56.100 -0.465 0.000 1.036 136 R CB -0.089 29.839 30.300 -0.620 0.000 0.899 136 R HN 0.213 nan 8.270 nan 0.000 0.473 137 Y N 1.135 121.405 120.300 -0.050 0.000 2.641 137 Y HA 0.235 4.785 4.550 0.000 0.000 0.248 137 Y C 1.234 177.076 175.900 -0.098 0.000 1.170 137 Y CA -1.010 57.056 58.100 -0.056 0.000 1.201 137 Y CB 0.604 39.037 38.460 -0.046 0.000 1.232 137 Y HN 0.092 nan 8.280 nan 0.000 0.537 138 K N -0.886 119.456 120.400 -0.098 0.000 2.442 138 K HA -0.130 4.190 4.320 0.000 0.000 0.198 138 K C 0.100 176.564 176.600 -0.227 0.000 1.042 138 K CA 1.619 57.775 56.287 -0.219 0.000 0.958 138 K CB -0.292 31.978 32.500 -0.383 0.000 0.766 138 K HN 0.237 nan 8.250 nan 0.000 0.474 139 Y N 0.922 121.248 120.300 0.043 0.000 2.507 139 Y HA 0.263 4.813 4.550 0.000 0.000 0.254 139 Y C 0.266 176.201 175.900 0.058 0.000 1.171 139 Y CA -0.989 57.139 58.100 0.047 0.000 1.238 139 Y CB 0.646 39.137 38.460 0.051 0.000 1.148 139 Y HN -0.200 nan 8.280 nan 0.000 0.525 140 V N 0.646 120.651 119.914 0.151 0.000 2.617 140 V HA 0.108 4.228 4.120 0.000 0.000 0.298 140 V C -0.031 176.071 176.094 0.013 0.000 1.048 140 V CA -1.280 61.063 62.300 0.072 0.000 0.964 140 V CB 1.501 33.267 31.823 -0.096 0.000 1.004 140 V HN 0.038 nan 8.190 nan 0.000 0.466 141 D N 4.889 125.296 120.400 0.012 0.000 2.472 141 D HA 0.074 4.714 4.640 0.000 0.000 0.248 141 D C -1.581 174.675 176.300 -0.073 0.000 1.174 141 D CA -1.302 52.695 54.000 -0.005 0.000 0.883 141 D CB 1.505 42.316 40.800 0.018 0.000 1.149 141 D HN 0.202 nan 8.370 nan 0.000 0.488 142 P HA -0.136 nan 4.420 nan 0.000 0.218 142 P C 0.791 178.020 177.300 -0.119 0.000 1.146 142 P CA 0.913 63.958 63.100 -0.091 0.000 0.813 142 P CB 0.158 31.824 31.700 -0.057 0.000 0.778 143 N N -0.808 117.839 118.700 -0.088 0.000 2.309 143 N HA -0.079 4.661 4.740 0.000 0.000 0.182 143 N C 1.644 177.088 175.510 -0.110 0.000 1.018 143 N CA 0.775 53.773 53.050 -0.086 0.000 0.876 143 N CB -0.536 37.922 38.487 -0.049 0.000 0.972 143 N HN 0.085 nan 8.380 nan 0.000 0.434 144 V N 1.225 121.064 119.914 -0.125 0.000 2.951 144 V HA 0.038 4.159 4.120 0.000 0.000 0.255 144 V C 0.367 176.297 176.094 -0.275 0.000 1.088 144 V CA 0.263 62.492 62.300 -0.119 0.000 1.109 144 V CB -0.148 31.665 31.823 -0.016 0.000 0.724 144 V HN 0.028 nan 8.190 nan 0.000 0.471 145 L N 3.807 124.781 121.223 -0.414 0.000 2.477 145 L HA 0.282 4.622 4.340 0.000 0.000 0.272 145 L C -1.702 174.874 176.870 -0.489 0.000 1.157 145 L CA -1.605 52.896 54.840 -0.565 0.000 0.889 145 L CB 0.072 41.836 42.059 -0.491 0.000 1.158 145 L HN 0.247 nan 8.230 nan 0.000 0.473 146 P HA 0.131 nan 4.420 nan 0.000 0.275 146 P C -0.337 176.379 177.300 -0.973 0.000 1.228 146 P CA -0.290 62.419 63.100 -0.651 0.000 0.786 146 P CB 1.059 32.411 31.700 -0.579 0.000 0.927 147 E N -0.342 119.374 120.200 -0.806 0.000 2.538 147 E HA 0.158 4.508 4.350 0.000 0.000 0.207 147 E C 0.142 176.261 176.600 -0.802 0.000 1.002 147 E CA 0.043 55.950 56.400 -0.821 0.000 0.952 147 E CB 0.700 30.168 29.700 -0.387 0.000 1.031 147 E HN 0.510 nan 8.360 nan 0.000 0.476 148 T N -0.176 113.893 114.554 -0.808 0.000 2.886 148 T HA 0.163 4.513 4.350 0.000 0.000 0.341 148 T C -2.043 172.454 174.700 -0.338 0.000 1.839 148 T CA -0.657 61.211 62.100 -0.387 0.000 1.052 148 T CB 1.372 70.098 68.868 -0.236 0.000 1.715 148 T HN 0.015 nan 8.240 nan 0.000 0.504 149 E N 0.639 120.694 120.200 -0.241 0.000 2.412 149 E HA 0.617 4.968 4.350 0.000 0.000 0.279 149 E C -1.141 175.312 176.600 -0.244 0.000 0.984 149 E CA -1.023 55.244 56.400 -0.222 0.000 0.788 149 E CB 2.239 31.841 29.700 -0.163 0.000 1.277 149 E HN 0.775 nan 8.360 nan 0.000 0.455 150 S N 0.522 116.083 115.700 -0.233 0.000 2.704 150 S HA 0.395 4.865 4.470 0.000 0.000 0.305 150 S C 0.780 175.204 174.600 -0.293 0.000 1.107 150 S CA -0.894 57.146 58.200 -0.267 0.000 0.993 150 S CB 1.043 64.081 63.200 -0.269 0.000 1.110 150 S HN 0.636 nan 8.310 nan 0.000 0.534 151 L N 0.514 121.531 121.223 -0.342 0.000 2.141 151 L HA -0.027 4.313 4.340 0.000 0.000 0.209 151 L C 2.687 179.268 176.870 -0.483 0.000 1.094 151 L CA 1.843 56.492 54.840 -0.319 0.000 0.763 151 L CB -1.099 40.827 42.059 -0.221 0.000 0.908 151 L HN 0.994 nan 8.230 nan 0.000 0.437 152 A N -0.142 122.138 122.820 -0.900 0.000 1.883 152 A HA -0.245 4.075 4.320 0.000 0.000 0.217 152 A C 2.043 179.426 177.584 -0.335 0.000 1.186 152 A CA 1.517 53.010 52.037 -0.907 0.000 0.624 152 A CB -0.653 17.767 19.000 -0.968 0.000 0.822 152 A HN 0.385 nan 8.150 nan 0.000 0.444 153 L N -0.499 120.562 121.223 -0.269 0.000 2.093 153 L HA -0.081 4.259 4.340 0.000 0.000 0.208 153 L C 2.597 179.414 176.870 -0.089 0.000 1.085 153 L CA 1.257 56.011 54.840 -0.142 0.000 0.755 153 L CB -0.823 41.151 42.059 -0.142 0.000 0.904 153 L HN 0.204 nan 8.230 nan 0.000 0.435 154 V N -0.224 119.628 119.914 -0.105 0.000 2.287 154 V HA -0.317 3.803 4.120 0.000 0.000 0.248 154 V C 2.443 178.501 176.094 -0.059 0.000 1.053 154 V CA 1.926 64.197 62.300 -0.049 0.000 1.027 154 V CB -0.326 31.470 31.823 -0.045 0.000 0.646 154 V HN 0.328 nan 8.190 nan 0.000 0.447 155 I N 0.031 120.561 120.570 -0.067 0.000 2.264 155 I HA -0.248 3.922 4.170 0.000 0.000 0.248 155 I C 2.220 178.321 176.117 -0.026 0.000 1.111 155 I CA 1.603 62.882 61.300 -0.035 0.000 1.382 155 I CB -0.584 37.428 38.000 0.021 0.000 1.060 155 I HN 0.337 nan 8.210 nan 0.000 0.418 156 D N 1.017 121.402 120.400 -0.024 0.000 2.144 156 D HA -0.168 4.473 4.640 0.000 0.000 0.199 156 D C 2.174 178.467 176.300 -0.010 0.000 0.984 156 D CA 1.203 55.202 54.000 -0.003 0.000 0.834 156 D CB -0.135 40.665 40.800 0.000 0.000 0.955 156 D HN 0.424 nan 8.370 nan 0.000 0.465 157 R N 0.182 120.660 120.500 -0.038 0.000 2.246 157 R HA 0.181 4.521 4.340 0.000 0.000 0.199 157 R C 1.994 178.149 176.300 -0.243 0.000 0.984 157 R CA 0.321 56.356 56.100 -0.108 0.000 1.015 157 R CB -0.971 29.294 30.300 -0.058 0.000 0.930 157 R HN 0.197 nan 8.270 nan 0.000 0.475 158 L N 0.046 121.170 121.223 -0.164 0.000 2.102 158 L HA 0.169 4.509 4.340 0.000 0.000 0.202 158 L C 1.869 178.714 176.870 -0.042 0.000 1.076 158 L CA 0.968 55.722 54.840 -0.144 0.000 0.761 158 L CB -0.147 41.844 42.059 -0.112 0.000 0.921 158 L HN 0.178 nan 8.230 nan 0.000 0.444 159 L N 0.142 121.343 121.223 -0.037 0.000 2.051 159 L HA -0.227 4.113 4.340 0.000 0.000 0.214 159 L C -0.306 176.601 176.870 0.062 0.000 1.076 159 L CA 1.667 56.510 54.840 0.004 0.000 0.758 159 L CB -2.040 40.013 42.059 -0.009 0.000 0.890 159 L HN 0.276 nan 8.230 nan 0.000 0.433 160 P HA -0.229 nan 4.420 nan 0.000 0.216 160 P C 1.381 178.693 177.300 0.021 0.000 1.150 160 P CA 1.416 64.534 63.100 0.030 0.000 0.837 160 P CB -0.066 31.657 31.700 0.038 0.000 0.786 161 Y N -1.038 119.209 120.300 -0.088 0.000 2.242 161 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 161 Y C 2.350 178.167 175.900 -0.137 0.000 1.137 161 Y CA 1.328 59.358 58.100 -0.117 0.000 1.181 161 Y CB -0.788 37.577 38.460 -0.158 0.000 0.989 161 Y HN 0.051 nan 8.280 nan 0.000 0.527 162 W N 1.144 122.339 121.300 -0.175 0.000 2.381 162 W HA -0.221 4.439 4.660 -0.000 0.000 0.301 162 W C 1.691 178.045 176.519 -0.274 0.000 1.205 162 W CA 2.012 59.195 57.345 -0.271 0.000 1.285 162 W CB -0.398 28.904 29.460 -0.264 0.000 1.133 162 W HN 0.220 nan 8.180 nan 0.000 0.521 163 Q N 0.106 119.748 119.800 -0.263 0.000 2.084 163 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 163 Q C 1.681 177.489 176.000 -0.321 0.000 0.978 163 Q CA 2.204 57.833 55.803 -0.290 0.000 0.844 163 Q CB -0.144 28.549 28.738 -0.074 0.000 0.898 163 Q HN 0.169 nan 8.270 nan 0.000 0.426 164 D N -1.216 119.014 120.400 -0.283 0.000 2.369 164 D HA -0.017 4.623 4.640 0.000 0.000 0.231 164 D C 1.909 178.011 176.300 -0.329 0.000 0.967 164 D CA 0.590 54.439 54.000 -0.250 0.000 0.905 164 D CB 0.073 40.776 40.800 -0.163 0.000 1.044 164 D HN 0.000 nan 8.370 nan 0.000 0.487 165 V N 1.227 120.853 119.914 -0.479 0.000 2.283 165 V HA -0.060 4.060 4.120 0.000 0.000 0.239 165 V C 2.481 178.234 176.094 -0.567 0.000 1.035 165 V CA 0.908 62.878 62.300 -0.550 0.000 1.018 165 V CB -0.380 30.911 31.823 -0.886 0.000 0.658 165 V HN 0.102 nan 8.190 nan 0.000 0.459 166 I N 0.905 120.975 120.570 -0.834 0.000 2.315 166 I HA -0.194 3.976 4.170 0.000 0.000 0.248 166 I C 2.721 178.436 176.117 -0.670 0.000 1.117 166 I CA 1.402 62.203 61.300 -0.830 0.000 1.404 166 I CB -0.653 36.852 38.000 -0.825 0.000 1.071 166 I HN 0.289 nan 8.210 nan 0.000 0.419 167 A N 1.001 123.334 122.820 -0.813 0.000 1.940 167 A HA -0.287 4.033 4.320 0.000 0.000 0.219 167 A C 2.400 179.758 177.584 -0.377 0.000 1.176 167 A CA 2.067 53.689 52.037 -0.692 0.000 0.631 167 A CB -0.578 18.028 19.000 -0.656 0.000 0.814 167 A HN 0.383 nan 8.150 nan 0.000 0.446 168 K N -0.553 119.666 120.400 -0.301 0.000 2.032 168 K HA -0.224 4.096 4.320 0.000 0.000 0.209 168 K C 1.430 177.956 176.600 -0.123 0.000 1.048 168 K CA 1.838 58.019 56.287 -0.177 0.000 0.927 168 K CB -0.229 32.188 32.500 -0.139 0.000 0.712 168 K HN 0.403 nan 8.250 nan 0.000 0.441 169 D N 0.588 120.927 120.400 -0.101 0.000 2.097 169 D HA -0.148 4.492 4.640 0.000 0.000 0.195 169 D C 1.967 178.239 176.300 -0.047 0.000 0.989 169 D CA 0.754 54.737 54.000 -0.028 0.000 0.827 169 D CB -0.147 40.698 40.800 0.074 0.000 0.966 169 D HN 0.098 nan 8.370 nan 0.000 0.456 170 L N 0.715 121.875 121.223 -0.105 0.000 1.989 170 L HA -0.122 4.218 4.340 0.000 0.000 0.211 170 L C 2.482 179.309 176.870 -0.072 0.000 1.071 170 L CA 1.244 56.030 54.840 -0.091 0.000 0.749 170 L CB -1.181 40.772 42.059 -0.176 0.000 0.890 170 L HN 0.099 nan 8.230 nan 0.000 0.431 171 L N -1.211 119.947 121.223 -0.108 0.000 2.450 171 L HA -0.139 4.201 4.340 0.000 0.000 0.224 171 L C 1.710 178.552 176.870 -0.048 0.000 1.149 171 L CA 0.497 55.290 54.840 -0.078 0.000 0.816 171 L CB -0.339 41.659 42.059 -0.102 0.000 0.932 171 L HN 0.177 nan 8.230 nan 0.000 0.449 172 S N -0.464 115.211 115.700 -0.041 0.000 2.597 172 S HA 0.232 4.702 4.470 0.000 0.000 0.224 172 S C 1.404 176.002 174.600 -0.004 0.000 0.955 172 S CA 0.529 58.717 58.200 -0.020 0.000 0.933 172 S CB 0.552 63.742 63.200 -0.016 0.000 0.788 172 S HN 0.606 nan 8.310 nan 0.000 0.488 173 G N 1.921 110.719 108.800 -0.002 0.000 2.148 173 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 173 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 173 G C -0.149 174.768 174.900 0.028 0.000 0.981 173 G CA -0.082 45.027 45.100 0.015 0.000 0.670 173 G HN 0.476 nan 8.290 nan 0.000 0.528 174 K N 1.011 121.425 120.400 0.025 0.000 2.201 174 K HA 0.480 4.801 4.320 0.000 0.000 0.278 174 K C 0.266 176.893 176.600 0.045 0.000 1.027 174 K CA -0.304 56.007 56.287 0.039 0.000 0.909 174 K CB 1.035 33.556 32.500 0.036 0.000 1.062 174 K HN 0.075 nan 8.250 nan 0.000 0.465 175 T N 2.498 117.085 114.554 0.055 0.000 2.799 175 T HA 0.107 4.457 4.350 0.000 0.000 0.296 175 T C -0.051 174.684 174.700 0.057 0.000 0.947 175 T CA -0.372 61.762 62.100 0.056 0.000 1.141 175 T CB 0.263 69.168 68.868 0.061 0.000 0.891 175 T HN 0.149 nan 8.240 nan 0.000 0.533 176 V N 5.569 125.529 119.914 0.077 0.000 2.435 176 V HA 0.487 4.607 4.120 0.000 0.000 0.290 176 V C 0.065 176.228 176.094 0.114 0.000 1.030 176 V CA -0.889 61.484 62.300 0.121 0.000 0.881 176 V CB 1.618 33.541 31.823 0.166 0.000 0.983 176 V HN 0.866 nan 8.190 nan 0.000 0.445 177 M N 6.173 125.840 119.600 0.113 0.000 2.227 177 M HA 0.632 5.112 4.480 0.000 0.000 0.335 177 M C -1.536 174.849 176.300 0.143 0.000 1.053 177 M CA -0.331 55.021 55.300 0.086 0.000 0.973 177 M CB 1.166 33.782 32.600 0.026 0.000 1.623 177 M HN 0.546 nan 8.290 nan 0.000 0.434 178 I N 4.477 125.123 120.570 0.126 0.000 2.378 178 I HA 0.542 4.712 4.170 0.000 0.000 0.291 178 I C -0.375 175.784 176.117 0.071 0.000 0.992 178 I CA -0.764 60.620 61.300 0.140 0.000 1.154 178 I CB 1.941 40.018 38.000 0.129 0.000 1.315 178 I HN 0.823 nan 8.210 nan 0.000 0.448 179 A N 5.398 128.250 122.820 0.054 0.000 2.277 179 A HA 0.877 5.197 4.320 0.000 0.000 0.318 179 A C -0.124 177.437 177.584 -0.038 0.000 1.339 179 A CA -0.112 51.927 52.037 0.004 0.000 0.875 179 A CB 0.807 19.805 19.000 -0.003 0.000 1.158 179 A HN 0.880 nan 8.150 nan 0.000 0.514 180 A N 2.473 125.243 122.820 -0.084 0.000 3.689 180 A HA 0.913 5.233 4.320 0.000 0.000 0.174 180 A C -0.108 177.230 177.584 -0.409 0.000 0.741 180 A CA -0.364 51.566 52.037 -0.179 0.000 0.952 180 A CB 0.678 19.697 19.000 0.032 0.000 1.740 180 A HN 0.821 nan 8.150 nan 0.000 0.770 181 H N -2.178 116.940 119.070 0.080 0.000 2.931 181 H HA 0.426 4.982 4.556 0.000 0.000 0.331 181 H C 1.309 176.639 175.328 0.003 0.000 1.273 181 H CA -0.325 55.754 56.048 0.052 0.000 1.171 181 H CB 1.101 30.955 29.762 0.153 0.000 1.898 181 H HN 0.773 nan 8.280 nan 0.000 0.562 182 G N 0.483 109.362 108.800 0.132 0.000 2.586 182 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 182 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 182 G C 1.177 176.131 174.900 0.090 0.000 1.216 182 G CA 0.936 46.087 45.100 0.086 0.000 0.786 182 G HN 0.547 nan 8.290 nan 0.000 0.583 183 N N 0.863 119.622 118.700 0.098 0.000 2.142 183 N HA -0.124 4.616 4.740 0.000 0.000 0.186 183 N C 2.728 178.265 175.510 0.046 0.000 1.023 183 N CA 1.746 54.828 53.050 0.055 0.000 0.852 183 N CB -0.402 38.096 38.487 0.017 0.000 0.998 183 N HN 0.470 nan 8.380 nan 0.000 0.424 184 S N 1.112 116.856 115.700 0.074 0.000 2.383 184 S HA -0.003 4.467 4.470 0.000 0.000 0.227 184 S C 2.167 176.774 174.600 0.012 0.000 1.026 184 S CA 0.625 58.851 58.200 0.042 0.000 0.981 184 S CB -0.601 62.645 63.200 0.077 0.000 0.818 184 S HN 0.208 nan 8.310 nan 0.000 0.472 185 L N 0.574 121.817 121.223 0.033 0.000 2.179 185 L HA 0.110 4.450 4.340 0.000 0.000 0.208 185 L C 3.111 179.981 176.870 0.001 0.000 1.096 185 L CA 0.785 55.627 54.840 0.002 0.000 0.779 185 L CB -0.383 41.689 42.059 0.022 0.000 0.922 185 L HN 0.258 nan 8.230 nan 0.000 0.443 186 R N 0.137 120.655 120.500 0.030 0.000 2.081 186 R HA -0.106 4.235 4.340 0.000 0.000 0.235 186 R C 2.370 178.682 176.300 0.020 0.000 1.131 186 R CA 1.318 57.442 56.100 0.041 0.000 0.960 186 R CB -0.705 29.631 30.300 0.060 0.000 0.856 186 R HN 0.407 nan 8.270 nan 0.000 0.436 187 G N 1.587 110.393 108.800 0.009 0.000 2.446 187 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 187 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 187 G C 1.336 176.195 174.900 -0.069 0.000 1.168 187 G CA 0.545 45.644 45.100 -0.001 0.000 0.771 187 G HN 0.186 nan 8.290 nan 0.000 0.551 188 L N 0.758 121.891 121.223 -0.150 0.000 2.046 188 L HA 0.021 4.361 4.340 0.000 0.000 0.208 188 L C 2.906 179.591 176.870 -0.308 0.000 1.077 188 L CA 1.347 55.991 54.840 -0.327 0.000 0.747 188 L CB -0.441 41.371 42.059 -0.412 0.000 0.896 188 L HN 0.091 nan 8.230 nan 0.000 0.432 189 V N -0.266 119.544 119.914 -0.174 0.000 2.427 189 V HA -0.274 3.846 4.120 0.000 0.000 0.248 189 V C 2.622 178.684 176.094 -0.053 0.000 1.051 189 V CA 1.868 64.110 62.300 -0.097 0.000 1.048 189 V CB -0.736 31.136 31.823 0.081 0.000 0.666 189 V HN 0.504 nan 8.190 nan 0.000 0.456 190 K N -0.190 120.195 120.400 -0.025 0.000 2.063 190 K HA -0.286 4.034 4.320 0.000 0.000 0.208 190 K C 2.219 178.788 176.600 -0.052 0.000 1.048 190 K CA 2.267 58.547 56.287 -0.012 0.000 0.928 190 K CB -0.257 32.266 32.500 0.039 0.000 0.713 190 K HN 0.684 nan 8.250 nan 0.000 0.442 191 H N 0.267 119.245 119.070 -0.154 0.000 2.299 191 H HA -0.047 4.510 4.556 0.000 0.000 0.302 191 H C 2.046 177.245 175.328 -0.215 0.000 1.078 191 H CA 2.006 57.941 56.048 -0.188 0.000 1.323 191 H CB -0.096 29.497 29.762 -0.281 0.000 1.381 191 H HN 0.110 nan 8.280 nan 0.000 0.498 192 L N 0.116 121.250 121.223 -0.149 0.000 2.042 192 L HA -0.169 4.171 4.340 0.000 0.000 0.210 192 L C 1.976 178.776 176.870 -0.116 0.000 1.076 192 L CA 1.839 56.560 54.840 -0.198 0.000 0.749 192 L CB -0.253 41.493 42.059 -0.522 0.000 0.893 192 L HN 0.472 nan 8.230 nan 0.000 0.432 193 E N -0.846 119.311 120.200 -0.071 0.000 2.472 193 E HA 0.103 4.453 4.350 0.000 0.000 0.196 193 E C 1.106 177.676 176.600 -0.049 0.000 1.033 193 E CA 0.437 56.831 56.400 -0.010 0.000 0.886 193 E CB 0.484 30.221 29.700 0.062 0.000 0.944 193 E HN 0.480 nan 8.360 nan 0.000 0.492 194 G N 2.215 110.952 108.800 -0.105 0.000 2.198 194 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 194 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 194 G C 0.166 175.015 174.900 -0.085 0.000 1.042 194 G CA -0.062 44.969 45.100 -0.114 0.000 0.791 194 G HN 0.211 nan 8.290 nan 0.000 0.502 195 I N 1.661 122.188 120.570 -0.071 0.000 2.648 195 I HA 0.228 4.398 4.170 0.000 0.000 0.284 195 I C 1.525 177.578 176.117 -0.106 0.000 1.153 195 I CA 0.388 61.650 61.300 -0.064 0.000 1.426 195 I CB 0.879 38.858 38.000 -0.036 0.000 1.381 195 I HN 0.452 nan 8.210 nan 0.000 0.571 196 S N 3.288 118.918 115.700 -0.116 0.000 2.603 196 S HA 0.105 4.575 4.470 0.000 0.000 0.268 196 S C 0.629 175.067 174.600 -0.271 0.000 1.317 196 S CA -0.772 57.327 58.200 -0.170 0.000 1.012 196 S CB 1.164 64.285 63.200 -0.131 0.000 0.926 196 S HN 0.572 nan 8.310 nan 0.000 0.539 197 D N 1.499 121.641 120.400 -0.430 0.000 2.190 197 D HA -0.072 4.569 4.640 0.000 0.000 0.200 197 D C 2.055 178.082 176.300 -0.454 0.000 0.992 197 D CA 1.797 55.311 54.000 -0.810 0.000 0.854 197 D CB -0.723 39.529 40.800 -0.914 0.000 0.936 197 D HN 0.697 nan 8.370 nan 0.000 0.462 198 A N 0.640 123.313 122.820 -0.246 0.000 1.897 198 A HA -0.121 4.199 4.320 0.000 0.000 0.215 198 A C 1.531 179.069 177.584 -0.076 0.000 1.181 198 A CA 1.305 53.268 52.037 -0.123 0.000 0.620 198 A CB -0.131 18.815 19.000 -0.089 0.000 0.821 198 A HN -0.007 nan 8.150 nan 0.000 0.443 199 D N -0.885 119.466 120.400 -0.082 0.000 2.340 199 D HA 0.051 4.691 4.640 0.000 0.000 0.220 199 D C 1.346 177.632 176.300 -0.023 0.000 1.039 199 D CA 0.054 54.029 54.000 -0.042 0.000 0.866 199 D CB 0.043 40.819 40.800 -0.039 0.000 0.913 199 D HN 0.347 nan 8.370 nan 0.000 0.523 200 I N 1.082 121.630 120.570 -0.036 0.000 2.394 200 I HA -0.116 4.054 4.170 0.000 0.000 0.251 200 I C 2.013 178.165 176.117 0.058 0.000 1.136 200 I CA 0.622 61.933 61.300 0.018 0.000 1.425 200 I CB -0.281 37.748 38.000 0.049 0.000 1.079 200 I HN -0.058 nan 8.210 nan 0.000 0.425 201 A N -0.198 122.659 122.820 0.061 0.000 2.019 201 A HA -0.222 4.098 4.320 0.000 0.000 0.219 201 A C 2.154 179.772 177.584 0.056 0.000 1.164 201 A CA 1.603 53.681 52.037 0.069 0.000 0.644 201 A CB -0.529 18.511 19.000 0.065 0.000 0.805 201 A HN 0.346 nan 8.150 nan 0.000 0.449 202 K N -0.971 119.455 120.400 0.042 0.000 2.288 202 K HA 0.105 4.425 4.320 0.000 0.000 0.201 202 K C 0.516 177.142 176.600 0.045 0.000 1.048 202 K CA 0.051 56.361 56.287 0.039 0.000 0.956 202 K CB -0.409 32.107 32.500 0.027 0.000 0.746 202 K HN 0.488 nan 8.250 nan 0.000 0.461 203 L N 1.045 122.298 121.223 0.051 0.000 2.380 203 L HA 0.233 4.573 4.340 0.000 0.000 0.273 203 L C -0.693 176.218 176.870 0.067 0.000 1.138 203 L CA -0.038 54.839 54.840 0.061 0.000 0.832 203 L CB 0.621 42.720 42.059 0.066 0.000 1.124 203 L HN 0.028 nan 8.230 nan 0.000 0.454 204 N N 4.062 122.805 118.700 0.070 0.000 2.258 204 N HA 0.556 5.296 4.740 0.000 0.000 0.299 204 N C -1.591 173.973 175.510 0.090 0.000 1.047 204 N CA -0.473 52.617 53.050 0.067 0.000 0.814 204 N CB 1.415 39.928 38.487 0.043 0.000 1.413 204 N HN 0.599 nan 8.380 nan 0.000 0.478 205 I N 3.797 124.422 120.570 0.091 0.000 2.382 205 I HA 0.380 4.551 4.170 0.000 0.000 0.285 205 I C -2.037 174.121 176.117 0.069 0.000 1.007 205 I CA -2.035 59.348 61.300 0.138 0.000 1.142 205 I CB 1.939 40.024 38.000 0.143 0.000 1.289 205 I HN 0.394 nan 8.210 nan 0.000 0.453 206 P HA 0.067 nan 4.420 nan 0.000 0.271 206 P C -0.086 177.215 177.300 0.001 0.000 1.216 206 P CA -0.092 62.983 63.100 -0.042 0.000 0.776 206 P CB 0.586 32.181 31.700 -0.175 0.000 0.881 207 T N -1.893 112.654 114.554 -0.013 0.000 2.898 207 T HA 0.358 4.708 4.350 0.000 0.000 0.301 207 T C 1.265 175.970 174.700 0.009 0.000 1.049 207 T CA 0.275 62.368 62.100 -0.012 0.000 1.095 207 T CB -0.247 68.614 68.868 -0.012 0.000 0.976 207 T HN 0.801 nan 8.240 nan 0.000 0.539 208 G N 1.619 110.432 108.800 0.021 0.000 2.258 208 G HA2 -0.210 3.750 3.960 0.000 0.000 0.274 208 G HA3 -0.210 3.750 3.960 0.000 0.000 0.274 208 G C 0.013 174.937 174.900 0.041 0.000 1.021 208 G CA 0.458 45.578 45.100 0.032 0.000 0.798 208 G HN 0.983 nan 8.290 nan 0.000 0.507 209 I N 0.068 120.678 120.570 0.068 0.000 2.503 209 I HA 0.260 4.430 4.170 0.000 0.000 0.282 209 I C -2.447 173.770 176.117 0.167 0.000 1.059 209 I CA -2.414 58.951 61.300 0.109 0.000 1.081 209 I CB 2.443 40.506 38.000 0.105 0.000 1.210 209 I HN -0.200 nan 8.210 nan 0.000 0.450 210 P HA 0.067 nan 4.420 nan 0.000 0.264 210 P C -0.801 176.480 177.300 -0.032 0.000 1.193 210 P CA 0.067 63.184 63.100 0.028 0.000 0.763 210 P CB 0.653 32.351 31.700 -0.003 0.000 0.810 211 L N 4.679 125.803 121.223 -0.166 0.000 2.298 211 L HA 0.409 4.749 4.340 0.000 0.000 0.284 211 L C -0.972 175.644 176.870 -0.423 0.000 1.013 211 L CA -0.903 53.637 54.840 -0.501 0.000 0.824 211 L CB 1.280 42.997 42.059 -0.570 0.000 1.221 211 L HN 0.044 nan 8.230 nan 0.000 0.418 212 V N 5.441 124.958 119.914 -0.662 0.000 2.398 212 V HA 0.404 4.524 4.120 0.000 0.000 0.286 212 V C -0.487 175.135 176.094 -0.786 0.000 1.026 212 V CA -0.330 61.579 62.300 -0.652 0.000 0.868 212 V CB 1.499 32.798 31.823 -0.873 0.000 0.982 212 V HN 0.457 nan 8.190 nan 0.000 0.443 213 F N 2.384 122.131 119.950 -0.338 0.000 2.458 213 F HA 0.487 5.014 4.527 0.000 0.000 0.336 213 F C 0.647 176.389 175.800 -0.097 0.000 1.114 213 F CA -0.577 57.308 58.000 -0.192 0.000 0.987 213 F CB 1.646 40.584 39.000 -0.104 0.000 1.130 213 F HN 0.443 nan 8.300 nan 0.000 0.458 214 E N 5.001 125.287 120.200 0.144 0.000 2.109 214 E HA 0.463 4.813 4.350 0.000 0.000 0.278 214 E C -0.885 175.808 176.600 0.155 0.000 0.954 214 E CA -0.449 56.034 56.400 0.138 0.000 0.779 214 E CB 1.729 31.518 29.700 0.149 0.000 1.093 214 E HN 0.489 nan 8.360 nan 0.000 0.401 215 L N 2.242 123.546 121.223 0.135 0.000 2.332 215 L HA 0.372 4.712 4.340 0.000 0.000 0.269 215 L C 0.370 177.292 176.870 0.087 0.000 1.016 215 L CA -1.020 53.893 54.840 0.120 0.000 0.809 215 L CB 0.928 43.062 42.059 0.126 0.000 1.280 215 L HN 0.552 nan 8.230 nan 0.000 0.447 216 D N -0.697 119.749 120.400 0.076 0.000 2.539 216 D HA 0.051 4.691 4.640 0.000 0.000 0.276 216 D C 0.697 177.023 176.300 0.044 0.000 1.206 216 D CA -0.515 53.519 54.000 0.055 0.000 1.081 216 D CB 0.252 41.082 40.800 0.049 0.000 1.142 216 D HN 0.569 nan 8.370 nan 0.000 0.595 217 E N -0.376 119.842 120.200 0.031 0.000 2.409 217 E HA -0.175 4.175 4.350 0.000 0.000 0.198 217 E C 0.239 176.849 176.600 0.017 0.000 1.024 217 E CA 0.693 57.103 56.400 0.017 0.000 0.861 217 E CB -0.533 29.174 29.700 0.012 0.000 0.788 217 E HN 0.369 nan 8.360 nan 0.000 0.521 218 N N 0.491 119.210 118.700 0.032 0.000 2.270 218 N HA 0.064 4.804 4.740 0.000 0.000 0.198 218 N C -0.054 175.499 175.510 0.072 0.000 1.117 218 N CA -0.075 52.999 53.050 0.041 0.000 0.845 218 N CB 0.328 38.838 38.487 0.039 0.000 0.980 218 N HN -0.011 nan 8.380 nan 0.000 0.486 219 L N -0.138 121.132 121.223 0.078 0.000 3.865 219 L HA -0.236 4.104 4.340 0.000 0.000 0.408 219 L C -0.539 176.429 176.870 0.163 0.000 1.209 219 L CA 1.128 56.051 54.840 0.139 0.000 0.940 219 L CB -1.474 40.690 42.059 0.175 0.000 1.971 219 L HN 0.031 nan 8.230 nan 0.000 0.899 220 K N -0.259 120.205 120.400 0.106 0.000 2.259 220 K HA 0.656 4.977 4.320 0.000 0.000 0.252 220 K C -2.252 174.404 176.600 0.093 0.000 0.936 220 K CA -2.348 53.988 56.287 0.081 0.000 0.810 220 K CB 1.223 33.756 32.500 0.055 0.000 1.143 220 K HN -0.290 nan 8.250 nan 0.000 0.427 221 P HA -0.038 nan 4.420 nan 0.000 0.261 221 P C 0.331 177.697 177.300 0.110 0.000 1.183 221 P CA 0.514 63.710 63.100 0.160 0.000 0.761 221 P CB 0.418 32.243 31.700 0.209 0.000 0.785 222 S N 2.863 118.628 115.700 0.108 0.000 2.548 222 S HA 0.103 4.573 4.470 0.000 0.000 0.215 222 S C 0.385 175.029 174.600 0.074 0.000 0.976 222 S CA 0.039 58.287 58.200 0.079 0.000 0.908 222 S CB -0.490 62.755 63.200 0.075 0.000 0.781 222 S HN 0.566 nan 8.310 nan 0.000 0.519 223 K N -0.060 120.394 120.400 0.089 0.000 2.625 223 K HA 0.438 4.758 4.320 0.000 0.000 0.284 223 K C -3.511 173.140 176.600 0.084 0.000 0.984 223 K CA -1.806 54.526 56.287 0.076 0.000 0.865 223 K CB 0.108 32.653 32.500 0.074 0.000 1.468 223 K HN -0.182 nan 8.250 nan 0.000 0.407 224 P HA -0.101 nan 4.420 nan 0.000 0.263 224 P C -0.051 177.249 177.300 -0.000 0.000 1.175 224 P CA 0.205 63.324 63.100 0.031 0.000 0.761 224 P CB 0.665 32.381 31.700 0.026 0.000 0.794 225 S N 3.146 118.725 115.700 -0.202 0.000 2.580 225 S HA 0.294 4.764 4.470 0.000 0.000 0.266 225 S C -0.282 174.142 174.600 -0.293 0.000 1.354 225 S CA -0.015 57.827 58.200 -0.597 0.000 1.008 225 S CB -0.226 62.121 63.200 -1.422 0.000 0.898 225 S HN 0.582 nan 8.310 nan 0.000 0.555 226 Y N -2.654 117.356 120.300 -0.483 0.000 2.519 226 Y HA 0.657 5.207 4.550 0.000 0.000 0.336 226 Y C -1.446 174.249 175.900 -0.341 0.000 1.089 226 Y CA -1.751 56.169 58.100 -0.300 0.000 1.025 226 Y CB 0.095 38.468 38.460 -0.145 0.000 1.318 226 Y HN 0.601 nan 8.280 nan 0.000 0.452 227 Y N 2.430 122.752 120.300 0.037 0.000 2.300 227 Y HA 0.335 4.885 4.550 0.000 0.000 0.328 227 Y C 1.180 177.134 175.900 0.090 0.000 1.270 227 Y CA -0.564 57.537 58.100 0.001 0.000 1.352 227 Y CB 1.077 39.533 38.460 -0.007 0.000 1.286 227 Y HN 0.725 nan 8.280 nan 0.000 0.536 228 L N 0.810 122.155 121.223 0.204 0.000 2.558 228 L HA 0.052 4.392 4.340 0.000 0.000 0.225 228 L C 0.066 177.006 176.870 0.117 0.000 1.128 228 L CA 0.787 55.716 54.840 0.149 0.000 0.868 228 L CB 0.098 42.206 42.059 0.082 0.000 1.006 228 L HN 0.601 nan 8.230 nan 0.000 0.454 229 D N -0.873 119.606 120.400 0.131 0.000 2.468 229 D HA 0.192 4.832 4.640 0.000 0.000 0.272 229 D C -1.856 174.479 176.300 0.058 0.000 1.221 229 D CA -1.761 52.281 54.000 0.069 0.000 0.860 229 D CB 1.205 42.026 40.800 0.036 0.000 1.190 229 D HN -0.183 nan 8.370 nan 0.000 0.509 230 P HA -0.205 nan 4.420 nan 0.000 0.215 230 P C 1.343 178.639 177.300 -0.007 0.000 1.163 230 P CA 1.452 64.591 63.100 0.065 0.000 0.894 230 P CB 0.337 32.074 31.700 0.061 0.000 0.791 231 E N -0.062 120.133 120.200 -0.009 0.000 2.038 231 E HA -0.203 4.147 4.350 0.000 0.000 0.195 231 E C 2.116 178.686 176.600 -0.050 0.000 1.000 231 E CA 1.808 58.193 56.400 -0.025 0.000 0.803 231 E CB -1.431 28.261 29.700 -0.014 0.000 0.750 231 E HN 0.193 nan 8.360 nan 0.000 0.448 232 A N 1.785 124.574 122.820 -0.052 0.000 1.972 232 A HA 0.047 4.367 4.320 0.000 0.000 0.219 232 A C 2.464 179.969 177.584 -0.132 0.000 1.169 232 A CA 1.950 53.946 52.037 -0.069 0.000 0.635 232 A CB -0.543 18.430 19.000 -0.045 0.000 0.810 232 A HN 0.345 nan 8.150 nan 0.000 0.446 233 A N -0.417 122.273 122.820 -0.216 0.000 1.929 233 A HA 0.302 4.622 4.320 0.000 0.000 0.216 233 A C 2.346 179.719 177.584 -0.352 0.000 1.176 233 A CA 1.655 53.422 52.037 -0.451 0.000 0.628 233 A CB -0.692 17.734 19.000 -0.956 0.000 0.816 233 A HN 0.990 nan 8.150 nan 0.000 0.444 234 A N -0.867 121.824 122.820 -0.215 0.000 2.123 234 A HA 0.606 4.926 4.320 0.000 0.000 0.214 234 A C 1.415 178.951 177.584 -0.081 0.000 1.152 234 A CA 0.924 52.887 52.037 -0.123 0.000 0.728 234 A CB -0.563 18.398 19.000 -0.065 0.000 0.814 234 A HN 0.827 nan 8.150 nan 0.000 0.464 235 A N 0.000 122.773 122.820 -0.079 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 235 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486