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 4pgm_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 EAAA 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 0.000 177.336 177.300 0.060 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 K N 1.677 122.111 120.400 0.057 0.000 2.345 2 K HA 0.753 5.083 4.320 0.015 0.000 0.255 2 K C -1.601 175.040 176.600 0.067 0.000 0.934 2 K CA -0.835 55.491 56.287 0.064 0.000 0.801 2 K CB 1.785 34.313 32.500 0.047 0.000 1.137 2 K HN 0.469 nan 8.250 nan 0.000 0.424 3 L N 3.832 125.108 121.223 0.088 0.000 2.401 3 L HA 0.578 4.927 4.340 0.015 0.000 0.266 3 L C -1.801 175.116 176.870 0.078 0.000 0.991 3 L CA -0.587 54.313 54.840 0.099 0.000 0.818 3 L CB 2.206 44.350 42.059 0.142 0.000 1.321 3 L HN 0.338 nan 8.230 nan 0.000 0.413 4 V N 4.833 124.780 119.914 0.054 0.000 2.531 4 V HA 0.538 4.667 4.120 0.015 0.000 0.301 4 V C -0.673 175.442 176.094 0.034 0.000 1.034 4 V CA -0.592 61.718 62.300 0.015 0.000 0.865 4 V CB 1.395 33.206 31.823 -0.020 0.000 0.995 4 V HN 0.559 nan 8.190 nan 0.000 0.424 5 L N 5.111 126.354 121.223 0.032 0.000 2.309 5 L HA 0.734 5.083 4.340 0.015 0.000 0.282 5 L C -0.179 176.704 176.870 0.022 0.000 1.036 5 L CA -0.205 54.654 54.840 0.032 0.000 0.806 5 L CB 1.885 43.977 42.059 0.056 0.000 1.220 5 L HN 0.506 nan 8.230 nan 0.000 0.429 6 V N 3.780 123.710 119.914 0.027 0.000 2.524 6 V HA 0.457 4.586 4.120 0.015 0.000 0.297 6 V C -0.134 175.979 176.094 0.032 0.000 1.035 6 V CA -0.852 61.468 62.300 0.034 0.000 0.867 6 V CB 1.823 33.663 31.823 0.028 0.000 1.004 6 V HN 0.661 nan 8.190 nan 0.000 0.426 7 R N 3.294 123.815 120.500 0.035 0.000 2.221 7 R HA 0.417 4.766 4.340 0.015 0.000 0.327 7 R C 0.238 176.513 176.300 -0.041 0.000 1.033 7 R CA -0.573 55.520 56.100 -0.011 0.000 0.887 7 R CB 0.629 30.914 30.300 -0.024 0.000 1.057 7 R HN 0.994 nan 8.270 nan 0.000 0.455 8 H N 1.559 120.641 119.070 0.021 0.000 2.836 8 H HA 0.242 4.807 4.556 0.016 0.000 0.368 8 H C 0.663 176.027 175.328 0.060 0.000 1.164 8 H CA -0.046 56.023 56.048 0.035 0.000 1.425 8 H CB 0.468 30.254 29.762 0.039 0.000 1.414 8 H HN 0.701 nan 8.280 nan 0.000 0.614 9 G N 0.824 109.684 108.800 0.100 0.000 2.570 9 G HA2 0.117 4.086 3.960 0.015 0.000 0.276 9 G HA3 0.117 4.086 3.960 0.015 0.000 0.276 9 G C -0.539 174.441 174.900 0.132 0.000 1.346 9 G CA -0.932 44.203 45.100 0.060 0.000 1.034 9 G HN 0.816 nan 8.290 nan 0.000 0.512 10 Q N -0.514 119.349 119.800 0.105 0.000 2.395 10 Q HA 0.284 4.633 4.340 0.015 0.000 0.271 10 Q C 0.235 176.344 176.000 0.182 0.000 1.026 10 Q CA 0.032 55.916 55.803 0.136 0.000 0.900 10 Q CB 0.721 29.512 28.738 0.089 0.000 1.266 10 Q HN 0.512 nan 8.270 nan 0.000 0.430 11 S N 1.099 116.920 115.700 0.203 0.000 2.585 11 S HA 0.119 4.598 4.470 0.015 0.000 0.277 11 S C 0.583 175.278 174.600 0.158 0.000 1.241 11 S CA -0.927 57.375 58.200 0.170 0.000 1.041 11 S CB 1.402 64.711 63.200 0.180 0.000 0.987 11 S HN 0.634 nan 8.310 nan 0.000 0.512 12 E N 0.370 120.654 120.200 0.139 0.000 2.130 12 E HA -0.189 4.170 4.350 0.015 0.000 0.196 12 E C 0.859 177.629 176.600 0.284 0.000 0.998 12 E CA 1.567 58.071 56.400 0.173 0.000 0.806 12 E CB -0.117 29.680 29.700 0.162 0.000 0.738 12 E HN 0.794 nan 8.360 nan 0.000 0.459 13 W N 1.215 122.527 121.300 0.020 0.000 2.467 13 W HA -0.037 4.633 4.660 0.016 0.000 0.275 13 W C 2.035 178.539 176.519 -0.024 0.000 1.239 13 W CA 0.248 57.588 57.345 -0.008 0.000 1.266 13 W CB -0.698 28.756 29.460 -0.010 0.000 1.112 13 W HN 0.112 nan 8.180 nan 0.000 0.576 14 N N 0.566 119.406 118.700 0.234 0.000 2.188 14 N HA -0.148 4.601 4.740 0.015 0.000 0.184 14 N C 1.348 176.898 175.510 0.065 0.000 1.018 14 N CA 1.224 54.350 53.050 0.128 0.000 0.858 14 N CB -0.023 38.552 38.487 0.147 0.000 0.989 14 N HN 0.279 nan 8.380 nan 0.000 0.426 15 E N 0.460 120.708 120.200 0.079 0.000 2.204 15 E HA -0.134 4.225 4.350 0.015 0.000 0.194 15 E C 0.803 177.409 176.600 0.011 0.000 0.989 15 E CA 0.772 57.199 56.400 0.045 0.000 0.824 15 E CB 0.053 29.787 29.700 0.056 0.000 0.756 15 E HN 0.563 nan 8.360 nan 0.000 0.477 16 K N 0.389 120.789 120.400 -0.000 0.000 2.498 16 K HA 0.163 4.492 4.320 0.015 0.000 0.207 16 K C 0.077 176.602 176.600 -0.124 0.000 1.033 16 K CA -0.192 56.060 56.287 -0.059 0.000 1.138 16 K CB -0.124 32.334 32.500 -0.070 0.000 0.860 16 K HN -0.062 nan 8.250 nan 0.000 0.490 17 N N 1.160 119.791 118.700 -0.115 0.000 2.740 17 N HA -0.158 4.592 4.740 0.015 0.000 0.248 17 N C -1.190 174.130 175.510 -0.317 0.000 1.062 17 N CA 0.087 53.024 53.050 -0.188 0.000 0.704 17 N CB -0.565 37.822 38.487 -0.166 0.000 0.968 17 N HN 0.358 nan 8.380 nan 0.000 0.547 18 L N 0.963 122.007 121.223 -0.298 0.000 2.334 18 L HA 0.511 4.861 4.340 0.015 0.000 0.276 18 L C 0.029 176.754 176.870 -0.241 0.000 1.014 18 L CA -0.858 53.735 54.840 -0.412 0.000 0.815 18 L CB 0.945 42.594 42.059 -0.684 0.000 1.268 18 L HN -0.085 nan 8.230 nan 0.000 0.428 19 F N 0.975 120.829 119.950 -0.160 0.000 2.471 19 F HA 0.083 4.619 4.527 0.015 0.000 0.365 19 F C 1.562 177.475 175.800 0.187 0.000 1.095 19 F CA -0.244 57.660 58.000 -0.159 0.000 1.174 19 F CB 0.948 39.614 39.000 -0.557 0.000 1.105 19 F HN 0.588 nan 8.300 nan 0.000 0.535 20 T N 0.554 115.409 114.554 0.503 0.000 2.837 20 T HA 0.385 4.744 4.350 0.015 0.000 0.248 20 T C 1.618 176.498 174.700 0.300 0.000 1.033 20 T CA 0.550 62.919 62.100 0.448 0.000 1.150 20 T CB -0.858 68.159 68.868 0.250 0.000 0.865 20 T HN 0.887 nan 8.240 nan 0.000 0.425 21 G N 0.923 109.934 108.800 0.352 0.000 2.583 21 G HA2 -0.274 3.695 3.960 0.015 0.000 0.292 21 G HA3 -0.274 3.695 3.960 0.015 0.000 0.292 21 G C 0.284 175.292 174.900 0.180 0.000 1.203 21 G CA 0.310 45.559 45.100 0.248 0.000 0.987 21 G HN 0.507 nan 8.290 nan 0.000 0.554 22 W N 1.005 122.157 121.300 -0.246 0.000 3.180 22 W HA 0.480 5.148 4.660 0.013 0.000 0.254 22 W C 1.309 177.751 176.519 -0.128 0.000 1.318 22 W CA -0.056 57.178 57.345 -0.185 0.000 1.608 22 W CB -0.731 28.617 29.460 -0.186 0.000 1.124 22 W HN 0.354 nan 8.180 nan 0.000 0.694 23 V N 1.684 121.621 119.914 0.038 0.000 2.585 23 V HA -0.136 3.993 4.120 0.015 0.000 0.296 23 V C 0.490 176.466 176.094 -0.196 0.000 1.035 23 V CA 0.104 62.348 62.300 -0.093 0.000 1.084 23 V CB 0.673 32.312 31.823 -0.306 0.000 0.953 23 V HN -0.169 nan 8.190 nan 0.000 0.483 24 D N 4.017 124.327 120.400 -0.150 0.000 2.688 24 D HA 0.204 4.853 4.640 0.015 0.000 0.228 24 D C 0.115 176.277 176.300 -0.230 0.000 1.116 24 D CA -0.140 53.766 54.000 -0.156 0.000 1.023 24 D CB 0.072 40.822 40.800 -0.083 0.000 1.100 24 D HN 0.476 nan 8.370 nan 0.000 0.487 25 V N 0.082 119.785 119.914 -0.351 0.000 2.953 25 V HA 0.530 4.659 4.120 0.015 0.000 0.304 25 V C 0.207 176.187 176.094 -0.190 0.000 1.073 25 V CA -0.710 61.361 62.300 -0.381 0.000 1.064 25 V CB 1.208 32.656 31.823 -0.624 0.000 1.047 25 V HN 0.248 nan 8.190 nan 0.000 0.478 26 K N 3.079 123.411 120.400 -0.115 0.000 2.210 26 K HA 0.733 5.062 4.320 0.015 0.000 0.236 26 K C -0.558 176.034 176.600 -0.012 0.000 1.016 26 K CA -0.983 55.269 56.287 -0.058 0.000 0.913 26 K CB 0.661 33.141 32.500 -0.033 0.000 1.141 26 K HN 0.539 nan 8.250 nan 0.000 0.462 27 L N 1.478 122.706 121.223 0.008 0.000 2.483 27 L HA 0.109 4.458 4.340 0.015 0.000 0.275 27 L C 0.044 176.949 176.870 0.058 0.000 1.220 27 L CA 0.894 55.764 54.840 0.051 0.000 0.833 27 L CB 0.775 42.864 42.059 0.049 0.000 1.102 27 L HN 0.958 nan 8.230 nan 0.000 0.490 28 S N 2.243 117.988 115.700 0.076 0.000 2.693 28 S HA 0.575 5.054 4.470 0.015 0.000 0.276 28 S C 1.117 175.750 174.600 0.055 0.000 1.192 28 S CA -0.248 57.992 58.200 0.067 0.000 0.994 28 S CB 1.094 64.339 63.200 0.075 0.000 1.012 28 S HN 0.808 nan 8.310 nan 0.000 0.550 29 A N 1.674 124.522 122.820 0.046 0.000 1.908 29 A HA -0.145 4.184 4.320 0.015 0.000 0.218 29 A C 2.224 179.831 177.584 0.038 0.000 1.181 29 A CA 1.763 53.822 52.037 0.038 0.000 0.627 29 A CB -0.904 18.115 19.000 0.033 0.000 0.818 29 A HN 0.920 nan 8.150 nan 0.000 0.445 30 K N -0.666 119.758 120.400 0.040 0.000 2.228 30 K HA 0.015 4.344 4.320 0.015 0.000 0.202 30 K C 1.954 178.581 176.600 0.045 0.000 1.051 30 K CA 1.263 57.572 56.287 0.037 0.000 0.960 30 K CB -0.918 31.602 32.500 0.033 0.000 0.743 30 K HN 0.301 nan 8.250 nan 0.000 0.458 31 G N 2.131 110.966 108.800 0.058 0.000 2.446 31 G HA2 -0.301 3.668 3.960 0.015 0.000 0.217 31 G HA3 -0.301 3.668 3.960 0.015 0.000 0.217 31 G C 1.519 176.458 174.900 0.066 0.000 1.168 31 G CA 0.673 45.819 45.100 0.076 0.000 0.771 31 G HN 0.430 nan 8.290 nan 0.000 0.551 32 Q N -0.278 119.554 119.800 0.054 0.000 2.170 32 Q HA -0.118 4.232 4.340 0.015 0.000 0.203 32 Q C 2.732 178.755 176.000 0.037 0.000 0.976 32 Q CA 1.330 57.158 55.803 0.043 0.000 0.858 32 Q CB -0.130 28.629 28.738 0.035 0.000 0.907 32 Q HN 0.610 nan 8.270 nan 0.000 0.433 33 Q N 0.433 120.254 119.800 0.035 0.000 2.123 33 Q HA -0.138 4.211 4.340 0.015 0.000 0.199 33 Q C 1.785 177.804 176.000 0.031 0.000 0.966 33 Q CA 0.935 56.756 55.803 0.030 0.000 0.845 33 Q CB 0.109 28.863 28.738 0.027 0.000 0.907 33 Q HN 0.411 nan 8.270 nan 0.000 0.439 34 E N 0.668 120.889 120.200 0.035 0.000 2.110 34 E HA -0.177 4.183 4.350 0.015 0.000 0.193 34 E C 1.993 178.616 176.600 0.038 0.000 0.988 34 E CA 0.790 57.211 56.400 0.034 0.000 0.804 34 E CB -0.097 29.623 29.700 0.034 0.000 0.745 34 E HN 0.337 nan 8.360 nan 0.000 0.458 35 A N 1.756 124.602 122.820 0.043 0.000 1.883 35 A HA -0.186 4.144 4.320 0.015 0.000 0.217 35 A C 2.437 180.041 177.584 0.032 0.000 1.186 35 A CA 1.902 53.963 52.037 0.040 0.000 0.624 35 A CB -0.736 18.289 19.000 0.041 0.000 0.822 35 A HN 0.304 nan 8.150 nan 0.000 0.444 36 A N -0.171 122.668 122.820 0.030 0.000 1.883 36 A HA -0.190 4.139 4.320 0.015 0.000 0.217 36 A C 2.194 179.795 177.584 0.029 0.000 1.186 36 A CA 2.266 54.320 52.037 0.028 0.000 0.624 36 A CB -0.503 18.512 19.000 0.026 0.000 0.822 36 A HN 0.552 nan 8.150 nan 0.000 0.444 37 R N 0.056 120.573 120.500 0.029 0.000 2.091 37 R HA -0.084 4.265 4.340 0.015 0.000 0.238 37 R C 2.133 178.452 176.300 0.031 0.000 1.136 37 R CA 2.026 58.143 56.100 0.028 0.000 0.959 37 R CB -0.684 29.631 30.300 0.026 0.000 0.856 37 R HN 0.397 nan 8.270 nan 0.000 0.437 38 A N -0.268 122.572 122.820 0.032 0.000 1.877 38 A HA -0.001 4.328 4.320 0.015 0.000 0.216 38 A C 2.447 180.048 177.584 0.029 0.000 1.186 38 A CA 1.595 53.652 52.037 0.034 0.000 0.620 38 A CB -1.472 17.550 19.000 0.036 0.000 0.822 38 A HN 0.559 nan 8.150 nan 0.000 0.443 39 G N -0.736 108.081 108.800 0.028 0.000 2.422 39 G HA2 -0.223 3.746 3.960 0.015 0.000 0.218 39 G HA3 -0.223 3.746 3.960 0.015 0.000 0.218 39 G C 1.428 176.349 174.900 0.035 0.000 1.146 39 G CA 1.295 46.412 45.100 0.027 0.000 0.769 39 G HN 0.549 nan 8.290 nan 0.000 0.547 40 E N -0.402 119.819 120.200 0.035 0.000 2.058 40 E HA -0.103 4.256 4.350 0.015 0.000 0.194 40 E C 2.388 179.011 176.600 0.040 0.000 0.997 40 E CA 0.633 57.056 56.400 0.038 0.000 0.801 40 E CB -0.304 29.416 29.700 0.033 0.000 0.746 40 E HN 0.267 nan 8.360 nan 0.000 0.450 41 L N -0.055 121.189 121.223 0.035 0.000 2.083 41 L HA -0.120 4.229 4.340 0.015 0.000 0.209 41 L C 2.005 178.891 176.870 0.026 0.000 1.083 41 L CA 1.247 56.107 54.840 0.034 0.000 0.752 41 L CB -0.673 41.408 42.059 0.037 0.000 0.899 41 L HN 0.240 nan 8.230 nan 0.000 0.433 42 L N -0.329 120.908 121.223 0.022 0.000 2.012 42 L HA -0.250 4.099 4.340 0.015 0.000 0.210 42 L C 2.583 179.466 176.870 0.021 0.000 1.073 42 L CA 1.821 56.665 54.840 0.007 0.000 0.748 42 L CB -0.884 41.185 42.059 0.017 0.000 0.891 42 L HN 0.320 nan 8.230 nan 0.000 0.431 43 K N -0.703 119.738 120.400 0.068 0.000 2.001 43 K HA -0.216 4.113 4.320 0.015 0.000 0.208 43 K C 2.114 178.771 176.600 0.095 0.000 1.048 43 K CA 1.509 57.870 56.287 0.124 0.000 0.932 43 K CB -0.173 32.396 32.500 0.115 0.000 0.715 43 K HN 0.326 nan 8.250 nan 0.000 0.437 44 E N 0.392 120.629 120.200 0.061 0.000 2.070 44 E HA -0.209 4.150 4.350 0.015 0.000 0.197 44 E C 1.130 177.750 176.600 0.033 0.000 1.004 44 E CA 1.318 57.748 56.400 0.049 0.000 0.805 44 E CB 0.200 29.924 29.700 0.040 0.000 0.744 44 E HN 0.088 nan 8.360 nan 0.000 0.451 45 K N 0.595 121.002 120.400 0.012 0.000 2.458 45 K HA 0.026 4.355 4.320 0.015 0.000 0.194 45 K C -0.028 176.527 176.600 -0.074 0.000 1.024 45 K CA 0.169 56.453 56.287 -0.004 0.000 1.108 45 K CB 0.147 32.661 32.500 0.024 0.000 0.846 45 K HN 0.166 nan 8.250 nan 0.000 0.518 46 K N 0.185 120.507 120.400 -0.130 0.000 3.150 46 K HA -0.132 4.197 4.320 0.015 0.000 0.267 46 K C -0.784 175.319 176.600 -0.827 0.000 1.028 46 K CA 0.224 56.269 56.287 -0.404 0.000 0.753 46 K CB -1.817 30.593 32.500 -0.151 0.000 1.288 46 K HN -0.109 nan 8.250 nan 0.000 0.473 47 V N 2.106 121.635 119.914 -0.641 0.000 2.334 47 V HA 0.278 4.408 4.120 0.015 0.000 0.281 47 V C -0.593 175.260 176.094 -0.402 0.000 1.016 47 V CA -0.578 61.439 62.300 -0.472 0.000 0.832 47 V CB 0.435 32.143 31.823 -0.192 0.000 0.999 47 V HN 0.165 nan 8.190 nan 0.000 0.439 48 Y N 6.629 126.938 120.300 0.015 0.000 2.587 48 Y HA 0.469 5.028 4.550 0.015 0.000 0.328 48 Y C -2.063 173.817 175.900 -0.033 0.000 0.980 48 Y CA -3.852 54.244 58.100 -0.006 0.000 1.272 48 Y CB 0.580 39.054 38.460 0.024 0.000 1.094 48 Y HN 0.438 nan 8.280 nan 0.000 0.503 49 P HA 0.043 nan 4.420 nan 0.000 0.268 49 P C -0.132 177.126 177.300 -0.069 0.000 1.205 49 P CA 0.069 63.164 63.100 -0.007 0.000 0.771 49 P CB 1.796 33.476 31.700 -0.034 0.000 0.858 50 D N 0.552 120.926 120.400 -0.044 0.000 2.327 50 D HA 0.086 4.735 4.640 0.015 0.000 0.205 50 D C 0.517 176.744 176.300 -0.122 0.000 0.989 50 D CA 0.806 54.764 54.000 -0.071 0.000 0.873 50 D CB 0.618 41.431 40.800 0.021 0.000 0.955 50 D HN 0.142 nan 8.370 nan 0.000 0.515 51 V N 0.858 120.712 119.914 -0.101 0.000 3.114 51 V HA 0.418 4.547 4.120 0.015 0.000 0.308 51 V C -1.044 174.962 176.094 -0.147 0.000 1.168 51 V CA -1.071 61.141 62.300 -0.146 0.000 1.015 51 V CB 3.004 34.758 31.823 -0.115 0.000 1.050 51 V HN -0.118 nan 8.190 nan 0.000 0.433 52 L N 2.394 123.470 121.223 -0.245 0.000 2.386 52 L HA 0.764 5.114 4.340 0.015 0.000 0.271 52 L C -1.773 174.931 176.870 -0.277 0.000 0.993 52 L CA -0.079 54.661 54.840 -0.166 0.000 0.819 52 L CB 1.816 43.795 42.059 -0.134 0.000 1.294 52 L HN 0.596 nan 8.230 nan 0.000 0.414 53 Y N 2.246 122.556 120.300 0.017 0.000 2.425 53 Y HA 0.750 5.309 4.550 0.015 0.000 0.344 53 Y C 0.223 176.136 175.900 0.021 0.000 0.969 53 Y CA -0.305 57.831 58.100 0.060 0.000 1.052 53 Y CB 2.458 40.999 38.460 0.135 0.000 1.215 53 Y HN 0.726 nan 8.280 nan 0.000 0.451 54 T N -1.724 112.918 114.554 0.146 0.000 2.864 54 T HA 0.649 5.008 4.350 0.015 0.000 0.299 54 T C -0.105 174.592 174.700 -0.006 0.000 1.166 54 T CA -0.849 61.270 62.100 0.032 0.000 1.007 54 T CB 1.245 70.105 68.868 -0.014 0.000 1.219 54 T HN 0.611 nan 8.240 nan 0.000 0.506 55 S N 0.724 116.392 115.700 -0.053 0.000 2.596 55 S HA 0.390 4.869 4.470 0.015 0.000 0.262 55 S C 0.650 175.230 174.600 -0.033 0.000 1.218 55 S CA -0.839 57.332 58.200 -0.049 0.000 0.998 55 S CB 0.136 63.371 63.200 0.059 0.000 1.060 55 S HN 0.763 nan 8.310 nan 0.000 0.552 56 K N -0.047 120.332 120.400 -0.036 0.000 2.410 56 K HA 0.324 4.653 4.320 0.015 0.000 0.200 56 K C -0.564 175.998 176.600 -0.064 0.000 1.023 56 K CA 0.032 56.285 56.287 -0.056 0.000 1.149 56 K CB -0.313 32.147 32.500 -0.067 0.000 0.859 56 K HN 0.478 nan 8.250 nan 0.000 0.514 57 L N 1.080 122.293 121.223 -0.017 0.000 2.257 57 L HA 0.148 4.497 4.340 0.015 0.000 0.290 57 L C 1.327 178.178 176.870 -0.032 0.000 1.044 57 L CA -0.321 54.501 54.840 -0.030 0.000 0.810 57 L CB 1.605 43.641 42.059 -0.039 0.000 1.193 57 L HN 0.006 nan 8.230 nan 0.000 0.425 58 S N 2.128 117.790 115.700 -0.063 0.000 2.407 58 S HA -0.244 4.235 4.470 0.015 0.000 0.235 58 S C 1.943 176.502 174.600 -0.069 0.000 1.036 58 S CA 1.852 60.014 58.200 -0.062 0.000 1.013 58 S CB -0.335 62.826 63.200 -0.064 0.000 0.820 58 S HN 0.749 nan 8.310 nan 0.000 0.476 59 R N 1.443 121.882 120.500 -0.102 0.000 2.115 59 R HA 0.049 4.399 4.340 0.015 0.000 0.230 59 R C 2.140 178.336 176.300 -0.173 0.000 1.111 59 R CA 1.336 57.346 56.100 -0.149 0.000 0.976 59 R CB -0.439 29.709 30.300 -0.253 0.000 0.870 59 R HN 0.370 nan 8.270 nan 0.000 0.445 60 A N 1.721 124.447 122.820 -0.156 0.000 1.878 60 A HA 0.096 4.425 4.320 0.015 0.000 0.213 60 A C 2.236 179.778 177.584 -0.070 0.000 1.192 60 A CA 0.694 52.642 52.037 -0.149 0.000 0.619 60 A CB -0.286 18.541 19.000 -0.287 0.000 0.837 60 A HN 0.262 nan 8.150 nan 0.000 0.446 61 I N -0.122 120.413 120.570 -0.058 0.000 2.208 61 I HA -0.348 3.831 4.170 0.015 0.000 0.245 61 I C 2.797 178.897 176.117 -0.028 0.000 1.097 61 I CA 1.527 62.803 61.300 -0.041 0.000 1.363 61 I CB -0.526 37.450 38.000 -0.039 0.000 1.051 61 I HN 0.425 nan 8.210 nan 0.000 0.413 62 Q N 0.288 120.073 119.800 -0.025 0.000 2.061 62 Q HA -0.202 4.147 4.340 0.015 0.000 0.204 62 Q C 2.329 178.331 176.000 0.004 0.000 0.984 62 Q CA 2.404 58.202 55.803 -0.009 0.000 0.846 62 Q CB -0.404 28.331 28.738 -0.005 0.000 0.902 62 Q HN 0.540 nan 8.270 nan 0.000 0.421 63 T N 1.218 115.781 114.554 0.014 0.000 2.635 63 T HA -0.228 4.131 4.350 0.015 0.000 0.267 63 T C 1.908 176.618 174.700 0.016 0.000 1.040 63 T CA 1.596 63.717 62.100 0.035 0.000 1.156 63 T CB -0.462 68.450 68.868 0.074 0.000 0.863 63 T HN 0.450 nan 8.240 nan 0.000 0.430 64 A N 1.895 124.715 122.820 0.001 0.000 1.892 64 A HA -0.239 4.090 4.320 0.015 0.000 0.218 64 A C 2.165 179.739 177.584 -0.016 0.000 1.188 64 A CA 2.238 54.269 52.037 -0.011 0.000 0.631 64 A CB -1.033 17.953 19.000 -0.023 0.000 0.822 64 A HN 0.670 nan 8.150 nan 0.000 0.447 65 N N -0.479 118.213 118.700 -0.015 0.000 2.058 65 N HA -0.097 4.653 4.740 0.015 0.000 0.191 65 N C 1.667 177.175 175.510 -0.004 0.000 1.037 65 N CA 1.516 54.558 53.050 -0.014 0.000 0.848 65 N CB -0.317 38.164 38.487 -0.011 0.000 1.021 65 N HN 0.484 nan 8.380 nan 0.000 0.422 66 I N 1.121 121.694 120.570 0.005 0.000 2.286 66 I HA -0.251 3.928 4.170 0.015 0.000 0.248 66 I C 2.412 178.537 176.117 0.013 0.000 1.115 66 I CA 0.757 62.064 61.300 0.012 0.000 1.392 66 I CB -0.249 37.762 38.000 0.019 0.000 1.065 66 I HN 0.190 nan 8.210 nan 0.000 0.418 67 A N 0.458 123.284 122.820 0.011 0.000 1.873 67 A HA -0.134 4.195 4.320 0.015 0.000 0.215 67 A C 2.156 179.742 177.584 0.003 0.000 1.186 67 A CA 1.226 53.270 52.037 0.011 0.000 0.616 67 A CB -0.609 18.398 19.000 0.012 0.000 0.823 67 A HN 0.266 nan 8.150 nan 0.000 0.442 68 L N 0.179 121.393 121.223 -0.014 0.000 2.093 68 L HA -0.124 4.225 4.340 0.015 0.000 0.208 68 L C 2.463 179.325 176.870 -0.013 0.000 1.085 68 L CA 1.962 56.782 54.840 -0.033 0.000 0.755 68 L CB -1.178 40.838 42.059 -0.072 0.000 0.904 68 L HN 0.588 nan 8.230 nan 0.000 0.435 69 E N 0.050 120.250 120.200 -0.000 0.000 2.049 69 E HA -0.250 4.109 4.350 0.015 0.000 0.198 69 E C 1.952 178.568 176.600 0.026 0.000 1.007 69 E CA 1.319 57.728 56.400 0.016 0.000 0.809 69 E CB 0.195 29.905 29.700 0.017 0.000 0.749 69 E HN 0.300 nan 8.360 nan 0.000 0.450 70 K N -0.010 120.405 120.400 0.025 0.000 2.147 70 K HA -0.071 4.258 4.320 0.015 0.000 0.205 70 K C 1.939 178.565 176.600 0.042 0.000 1.049 70 K CA 1.025 57.332 56.287 0.033 0.000 0.936 70 K CB -0.341 32.177 32.500 0.030 0.000 0.722 70 K HN 0.188 nan 8.250 nan 0.000 0.446 71 A N 1.034 123.878 122.820 0.039 0.000 2.167 71 A HA -0.062 4.267 4.320 0.015 0.000 0.214 71 A C -0.233 177.392 177.584 0.068 0.000 1.151 71 A CA 0.582 52.655 52.037 0.059 0.000 0.735 71 A CB 0.021 19.051 19.000 0.049 0.000 0.802 71 A HN 0.321 nan 8.150 nan 0.000 0.467 72 D N -1.316 119.117 120.400 0.054 0.000 2.873 72 D HA -0.122 4.527 4.640 0.015 0.000 0.228 72 D C -0.024 176.337 176.300 0.102 0.000 1.122 72 D CA 0.940 54.989 54.000 0.082 0.000 0.758 72 D CB -1.197 39.656 40.800 0.089 0.000 1.094 72 D HN 0.698 nan 8.370 nan 0.000 0.434 73 R N 0.042 120.525 120.500 -0.028 0.000 2.688 73 R HA 0.150 4.499 4.340 0.015 0.000 0.396 73 R C 1.093 177.140 176.300 -0.423 0.000 1.081 73 R CA -0.739 55.166 56.100 -0.325 0.000 1.093 73 R CB 0.443 30.530 30.300 -0.355 0.000 1.338 73 R HN -0.064 nan 8.270 nan 0.000 0.613 74 L N 1.398 122.538 121.223 -0.138 0.000 2.141 74 L HA -0.075 4.274 4.340 0.015 0.000 0.209 74 L C 2.137 178.973 176.870 -0.056 0.000 1.094 74 L CA 1.474 56.270 54.840 -0.073 0.000 0.763 74 L CB -0.716 41.364 42.059 0.035 0.000 0.908 74 L HN 0.539 nan 8.230 nan 0.000 0.437 75 W N -1.223 120.070 121.300 -0.011 0.000 2.538 75 W HA -0.078 4.591 4.660 0.015 0.000 0.254 75 W C 0.722 177.228 176.519 -0.022 0.000 1.249 75 W CA -0.863 56.472 57.345 -0.017 0.000 1.253 75 W CB -0.975 28.474 29.460 -0.018 0.000 1.130 75 W HN -0.005 nan 8.180 nan 0.000 0.618 76 I N 4.487 124.817 120.570 -0.399 0.000 2.775 76 I HA -0.033 4.147 4.170 0.015 0.000 0.290 76 I C -1.323 174.702 176.117 -0.153 0.000 1.203 76 I CA -2.339 58.712 61.300 -0.414 0.000 1.433 76 I CB -0.016 37.654 38.000 -0.549 0.000 1.354 76 I HN -0.262 nan 8.210 nan 0.000 0.579 77 P HA 0.143 nan 4.420 nan 0.000 0.271 77 P C -1.014 176.182 177.300 -0.173 0.000 1.216 77 P CA -0.049 62.995 63.100 -0.094 0.000 0.771 77 P CB 0.738 32.396 31.700 -0.070 0.000 0.864 78 V N 4.196 124.018 119.914 -0.154 0.000 2.656 78 V HA 0.389 4.518 4.120 0.015 0.000 0.307 78 V C -0.109 175.880 176.094 -0.175 0.000 1.051 78 V CA -0.500 61.690 62.300 -0.182 0.000 0.893 78 V CB 1.891 33.650 31.823 -0.106 0.000 0.999 78 V HN 0.552 nan 8.190 nan 0.000 0.426 79 N N 2.868 121.434 118.700 -0.224 0.000 2.242 79 N HA 0.736 5.485 4.740 0.015 0.000 0.292 79 N C -1.249 174.300 175.510 0.064 0.000 1.125 79 N CA -1.004 52.005 53.050 -0.069 0.000 0.783 79 N CB 2.305 40.757 38.487 -0.058 0.000 1.558 79 N HN 0.557 nan 8.380 nan 0.000 0.472 80 R N 0.461 121.015 120.500 0.091 0.000 2.750 80 R HA 0.772 5.122 4.340 0.015 0.000 0.281 80 R C -1.200 175.094 176.300 -0.011 0.000 0.972 80 R CA -0.973 55.156 56.100 0.048 0.000 0.912 80 R CB 2.200 32.503 30.300 0.005 0.000 1.187 80 R HN 0.425 nan 8.270 nan 0.000 0.464 81 S N 1.432 117.032 115.700 -0.167 0.000 2.546 81 S HA 0.193 4.673 4.470 0.015 0.000 0.272 81 S C 0.490 174.923 174.600 -0.278 0.000 1.140 81 S CA -0.946 57.032 58.200 -0.370 0.000 0.920 81 S CB 0.725 63.186 63.200 -1.233 0.000 1.083 81 S HN 0.851 nan 8.310 nan 0.000 0.476 82 W N 5.439 126.645 121.300 -0.157 0.000 2.364 82 W HA -0.090 4.580 4.660 0.017 0.000 0.281 82 W C 0.890 177.268 176.519 -0.234 0.000 1.219 82 W CA 0.658 57.899 57.345 -0.173 0.000 1.220 82 W CB -0.586 28.850 29.460 -0.039 0.000 1.127 82 W HN 0.698 nan 8.180 nan 0.000 0.556 83 R N 0.900 120.654 120.500 -1.243 0.000 2.193 83 R HA -0.019 4.331 4.340 0.015 0.000 0.229 83 R C 2.017 177.984 176.300 -0.554 0.000 1.110 83 R CA 1.105 56.487 56.100 -1.197 0.000 0.988 83 R CB -0.329 29.296 30.300 -1.125 0.000 0.871 83 R HN 0.295 nan 8.270 nan 0.000 0.458 84 L N 0.543 121.518 121.223 -0.413 0.000 2.628 84 L HA 0.108 4.458 4.340 0.015 0.000 0.229 84 L C 0.052 176.900 176.870 -0.037 0.000 1.137 84 L CA -0.449 54.283 54.840 -0.180 0.000 0.909 84 L CB -0.112 41.864 42.059 -0.139 0.000 1.137 84 L HN 0.046 nan 8.230 nan 0.000 0.470 85 N N 0.813 119.455 118.700 -0.097 0.000 2.297 85 N HA -0.013 4.736 4.740 0.015 0.000 0.232 85 N C 0.327 175.895 175.510 0.096 0.000 1.311 85 N CA 0.011 53.014 53.050 -0.078 0.000 0.897 85 N CB 0.406 38.516 38.487 -0.629 0.000 1.137 85 N HN 0.033 nan 8.380 nan 0.000 0.449 86 E N 0.153 120.296 120.200 -0.094 0.000 2.397 86 E HA 0.050 4.410 4.350 0.015 0.000 0.254 86 E C -0.330 176.426 176.600 0.260 0.000 1.231 86 E CA -0.394 56.008 56.400 0.002 0.000 0.954 86 E CB 0.503 30.055 29.700 -0.247 0.000 1.024 86 E HN 0.419 nan 8.360 nan 0.000 0.481 87 R N 2.190 122.781 120.500 0.152 0.000 2.442 87 R HA 0.015 4.364 4.340 0.015 0.000 0.291 87 R C -0.213 176.117 176.300 0.049 0.000 1.069 87 R CA -0.346 55.799 56.100 0.075 0.000 1.022 87 R CB 0.280 30.483 30.300 -0.162 0.000 0.976 87 R HN 0.580 nan 8.270 nan 0.000 0.443 88 H N 4.038 123.007 119.070 -0.168 0.000 2.929 88 H HA -0.079 4.486 4.556 0.015 0.000 0.317 88 H C -0.606 174.536 175.328 -0.310 0.000 1.031 88 H CA 0.550 56.321 56.048 -0.461 0.000 1.466 88 H CB 0.601 29.796 29.762 -0.946 0.000 1.482 88 H HN 0.668 nan 8.280 nan 0.000 0.561 89 Y N 4.379 124.595 120.300 -0.140 0.000 2.596 89 Y HA 0.104 4.663 4.550 0.015 0.000 0.316 89 Y C 1.627 177.486 175.900 -0.069 0.000 1.156 89 Y CA 0.497 58.534 58.100 -0.104 0.000 1.300 89 Y CB -0.324 38.082 38.460 -0.090 0.000 1.130 89 Y HN 1.065 nan 8.280 nan 0.000 0.518 90 G N 0.773 109.689 108.800 0.194 0.000 2.568 90 G HA2 -0.496 3.473 3.960 0.015 0.000 0.334 90 G HA3 -0.496 3.473 3.960 0.015 0.000 0.334 90 G C 1.025 175.986 174.900 0.101 0.000 1.348 90 G CA 0.797 45.946 45.100 0.080 0.000 0.949 90 G HN 0.428 nan 8.290 nan 0.000 0.532 91 D N -0.726 119.692 120.400 0.032 0.000 2.309 91 D HA 0.016 4.665 4.640 0.015 0.000 0.212 91 D C 2.485 178.845 176.300 0.099 0.000 0.968 91 D CA 0.949 54.995 54.000 0.077 0.000 0.882 91 D CB -0.173 40.662 40.800 0.059 0.000 0.918 91 D HN 0.238 nan 8.370 nan 0.000 0.503 92 L N 0.634 121.892 121.223 0.059 0.000 2.456 92 L HA 0.044 4.393 4.340 0.015 0.000 0.224 92 L C 0.790 177.677 176.870 0.028 0.000 1.148 92 L CA 0.863 55.709 54.840 0.010 0.000 0.825 92 L CB -0.761 41.145 42.059 -0.256 0.000 0.937 92 L HN 0.106 nan 8.230 nan 0.000 0.450 93 Q N -0.148 119.713 119.800 0.103 0.000 2.255 93 Q HA 0.287 4.636 4.340 0.015 0.000 0.280 93 Q C 1.238 177.198 176.000 -0.067 0.000 1.068 93 Q CA 0.772 56.664 55.803 0.148 0.000 0.911 93 Q CB 0.092 28.962 28.738 0.220 0.000 1.157 93 Q HN 0.438 nan 8.270 nan 0.000 0.380 94 G N 2.866 111.545 108.800 -0.201 0.000 2.176 94 G HA2 -0.278 3.691 3.960 0.015 0.000 0.253 94 G HA3 -0.278 3.691 3.960 0.015 0.000 0.253 94 G C -0.107 174.317 174.900 -0.792 0.000 0.979 94 G CA -0.098 44.341 45.100 -1.101 0.000 0.641 94 G HN 0.472 nan 8.290 nan 0.000 0.530 95 K N 0.755 120.961 120.400 -0.324 0.000 2.110 95 K HA 0.381 4.710 4.320 0.015 0.000 0.263 95 K C -0.280 176.211 176.600 -0.182 0.000 0.975 95 K CA -0.815 55.370 56.287 -0.170 0.000 0.895 95 K CB 1.163 33.679 32.500 0.027 0.000 1.060 95 K HN 0.159 nan 8.250 nan 0.000 0.448 96 D N 2.185 122.470 120.400 -0.192 0.000 2.458 96 D HA -0.043 4.606 4.640 0.015 0.000 0.243 96 D C 0.316 176.512 176.300 -0.174 0.000 1.146 96 D CA 0.572 54.441 54.000 -0.219 0.000 0.877 96 D CB 0.895 41.600 40.800 -0.158 0.000 1.176 96 D HN 0.411 nan 8.370 nan 0.000 0.461 97 K N 2.640 122.836 120.400 -0.341 0.000 2.155 97 K HA -0.058 4.271 4.320 0.015 0.000 0.203 97 K C 1.809 178.411 176.600 0.003 0.000 1.052 97 K CA 0.883 57.021 56.287 -0.249 0.000 0.948 97 K CB 0.105 32.306 32.500 -0.498 0.000 0.728 97 K HN 0.401 nan 8.250 nan 0.000 0.448 98 A N 1.939 124.705 122.820 -0.089 0.000 1.872 98 A HA -0.164 4.165 4.320 0.015 0.000 0.214 98 A C 1.892 179.429 177.584 -0.079 0.000 1.187 98 A CA 1.257 53.234 52.037 -0.100 0.000 0.614 98 A CB -0.306 18.635 19.000 -0.098 0.000 0.826 98 A HN 0.246 nan 8.150 nan 0.000 0.442 99 E N -0.875 119.289 120.200 -0.058 0.000 2.110 99 E HA -0.126 4.233 4.350 0.015 0.000 0.193 99 E C 1.829 178.422 176.600 -0.012 0.000 0.988 99 E CA 1.476 57.846 56.400 -0.050 0.000 0.804 99 E CB -0.307 29.356 29.700 -0.062 0.000 0.745 99 E HN 0.509 nan 8.360 nan 0.000 0.458 100 T N 1.271 115.894 114.554 0.115 0.000 2.995 100 T HA -0.063 4.296 4.350 0.015 0.000 0.269 100 T C 1.607 176.506 174.700 0.332 0.000 1.091 100 T CA 0.300 62.564 62.100 0.273 0.000 1.128 100 T CB -0.046 69.194 68.868 0.621 0.000 0.891 100 T HN 0.015 nan 8.240 nan 0.000 0.492 101 L N 2.105 123.374 121.223 0.077 0.000 2.201 101 L HA 0.039 4.388 4.340 0.015 0.000 0.212 101 L C 2.018 178.808 176.870 -0.133 0.000 1.105 101 L CA 1.697 56.343 54.840 -0.322 0.000 0.775 101 L CB -0.391 41.261 42.059 -0.677 0.000 0.913 101 L HN 0.257 nan 8.230 nan 0.000 0.440 102 K N -1.400 118.946 120.400 -0.089 0.000 2.334 102 K HA -0.048 4.281 4.320 0.015 0.000 0.195 102 K C 2.003 178.548 176.600 -0.092 0.000 1.045 102 K CA 0.373 56.611 56.287 -0.081 0.000 1.004 102 K CB -0.117 32.333 32.500 -0.082 0.000 0.837 102 K HN 0.204 nan 8.250 nan 0.000 0.510 103 K N 0.622 120.927 120.400 -0.159 0.000 1.984 103 K HA -0.026 4.303 4.320 0.015 0.000 0.209 103 K C 0.023 176.440 176.600 -0.304 0.000 1.046 103 K CA 0.980 57.070 56.287 -0.329 0.000 0.934 103 K CB -0.030 32.101 32.500 -0.615 0.000 0.717 103 K HN -0.013 nan 8.250 nan 0.000 0.438 104 F N -0.077 119.919 119.950 0.075 0.000 2.294 104 F HA 0.462 4.998 4.527 0.015 0.000 0.319 104 F C 0.992 176.807 175.800 0.025 0.000 1.107 104 F CA -0.645 57.380 58.000 0.041 0.000 1.094 104 F CB 0.153 39.173 39.000 0.033 0.000 1.508 104 F HN 0.050 nan 8.300 nan 0.000 0.506 105 G N -0.945 107.989 108.800 0.224 0.000 2.453 105 G HA2 0.325 4.294 3.960 0.015 0.000 0.323 105 G HA3 0.325 4.294 3.960 0.015 0.000 0.323 105 G C 0.215 175.188 174.900 0.123 0.000 1.198 105 G CA -0.479 44.685 45.100 0.107 0.000 0.959 105 G HN 0.507 nan 8.290 nan 0.000 0.482 106 E N 0.503 120.738 120.200 0.059 0.000 2.217 106 E HA -0.349 4.010 4.350 0.015 0.000 0.219 106 E C 2.198 178.884 176.600 0.143 0.000 1.070 106 E CA 2.388 58.838 56.400 0.082 0.000 0.889 106 E CB 0.003 29.716 29.700 0.023 0.000 0.768 106 E HN 0.884 nan 8.360 nan 0.000 0.465 107 E N 1.005 121.251 120.200 0.077 0.000 2.017 107 E HA -0.176 4.184 4.350 0.015 0.000 0.193 107 E C 2.108 178.710 176.600 0.003 0.000 0.997 107 E CA 1.432 57.857 56.400 0.042 0.000 0.804 107 E CB -0.345 29.363 29.700 0.014 0.000 0.757 107 E HN 0.051 nan 8.360 nan 0.000 0.448 108 K N -0.469 119.900 120.400 -0.053 0.000 2.211 108 K HA -0.100 4.229 4.320 0.015 0.000 0.203 108 K C 1.853 178.260 176.600 -0.322 0.000 1.050 108 K CA 0.858 56.974 56.287 -0.286 0.000 0.945 108 K CB -0.142 32.137 32.500 -0.368 0.000 0.732 108 K HN 0.181 nan 8.250 nan 0.000 0.451 109 F N 1.762 121.624 119.950 -0.145 0.000 2.084 109 F HA -0.145 4.392 4.527 0.016 0.000 0.296 109 F C 1.828 177.642 175.800 0.024 0.000 1.111 109 F CA 1.488 59.487 58.000 -0.002 0.000 1.224 109 F CB -0.351 38.716 39.000 0.111 0.000 0.991 109 F HN 0.026 nan 8.300 nan 0.000 0.471 110 N N -0.452 118.388 118.700 0.232 0.000 2.520 110 N HA -0.108 4.642 4.740 0.015 0.000 0.185 110 N C 1.544 177.066 175.510 0.019 0.000 1.068 110 N CA 1.401 54.526 53.050 0.125 0.000 0.911 110 N CB -0.238 38.353 38.487 0.173 0.000 0.961 110 N HN 0.316 nan 8.380 nan 0.000 0.446 111 T N -0.751 113.784 114.554 -0.031 0.000 2.781 111 T HA -0.024 4.335 4.350 0.015 0.000 0.252 111 T C 1.084 175.806 174.700 0.038 0.000 1.039 111 T CA 0.648 62.733 62.100 -0.024 0.000 1.147 111 T CB -0.267 68.550 68.868 -0.085 0.000 0.865 111 T HN 0.161 nan 8.240 nan 0.000 0.423 112 Y N 1.602 121.779 120.300 -0.205 0.000 2.483 112 Y HA 0.112 4.672 4.550 0.016 0.000 0.291 112 Y C 2.427 178.183 175.900 -0.241 0.000 1.143 112 Y CA 0.200 58.145 58.100 -0.260 0.000 1.289 112 Y CB -0.402 37.832 38.460 -0.378 0.000 0.983 112 Y HN 0.122 nan 8.280 nan 0.000 0.556 113 R N -1.024 119.414 120.500 -0.103 0.000 2.121 113 R HA 0.116 4.465 4.340 0.015 0.000 0.206 113 R C 1.327 177.611 176.300 -0.026 0.000 1.094 113 R CA 0.257 56.293 56.100 -0.107 0.000 1.055 113 R CB 0.444 30.575 30.300 -0.281 0.000 0.964 113 R HN -0.099 nan 8.270 nan 0.000 0.473 114 R N 0.075 120.575 120.500 0.001 0.000 2.543 114 R HA 0.211 4.560 4.340 0.015 0.000 0.323 114 R C -0.167 176.166 176.300 0.055 0.000 1.002 114 R CA -0.058 56.067 56.100 0.041 0.000 1.106 114 R CB 0.878 31.221 30.300 0.071 0.000 1.280 114 R HN -0.052 nan 8.270 nan 0.000 0.549 115 S N 0.820 116.540 115.700 0.033 0.000 2.498 115 S HA -0.004 4.476 4.470 0.015 0.000 0.281 115 S C 1.067 175.706 174.600 0.064 0.000 1.265 115 S CA -0.448 57.785 58.200 0.056 0.000 1.071 115 S CB 0.113 63.334 63.200 0.034 0.000 0.894 115 S HN 0.300 nan 8.310 nan 0.000 0.491 116 F N 4.658 124.600 119.950 -0.013 0.000 2.202 116 F HA -0.119 4.418 4.527 0.016 0.000 0.301 116 F C 1.196 176.980 175.800 -0.027 0.000 1.082 116 F CA 2.174 60.163 58.000 -0.018 0.000 1.313 116 F CB 0.080 39.073 39.000 -0.010 0.000 1.024 116 F HN 0.746 nan 8.300 nan 0.000 0.495 117 D N -1.566 118.793 120.400 -0.069 0.000 2.527 117 D HA 0.187 4.836 4.640 0.015 0.000 0.224 117 D C -0.591 175.647 176.300 -0.102 0.000 1.217 117 D CA 0.156 54.058 54.000 -0.163 0.000 0.819 117 D CB -0.326 40.463 40.800 -0.018 0.000 1.061 117 D HN 0.036 nan 8.370 nan 0.000 0.515 118 V N 2.760 122.633 119.914 -0.067 0.000 2.293 118 V HA 0.405 4.534 4.120 0.015 0.000 0.275 118 V C -2.205 173.835 176.094 -0.090 0.000 1.021 118 V CA -1.520 60.752 62.300 -0.046 0.000 0.815 118 V CB 1.251 33.089 31.823 0.025 0.000 1.025 118 V HN 0.065 nan 8.190 nan 0.000 0.448 119 P HA 0.374 nan 4.420 nan 0.000 0.276 119 P C -2.737 174.350 177.300 -0.354 0.000 1.244 119 P CA -1.764 61.196 63.100 -0.233 0.000 0.801 119 P CB 0.746 32.308 31.700 -0.230 0.000 1.006 120 P HA 0.211 nan 4.420 nan 0.000 0.274 120 P C -2.320 174.603 177.300 -0.628 0.000 1.264 120 P CA -0.898 61.753 63.100 -0.748 0.000 0.795 120 P CB -1.260 30.220 31.700 -0.367 0.000 1.064 121 P HA 0.157 nan 4.420 nan 0.000 0.272 121 P C -2.290 174.886 177.300 -0.207 0.000 1.230 121 P CA -1.169 61.724 63.100 -0.344 0.000 0.788 121 P CB -0.851 30.713 31.700 -0.227 0.000 0.949 122 P HA 0.110 nan 4.420 nan 0.000 0.271 122 P C -0.317 176.936 177.300 -0.079 0.000 1.216 122 P CA 0.319 63.335 63.100 -0.139 0.000 0.771 122 P CB 0.556 32.177 31.700 -0.133 0.000 0.864 123 I N 2.265 122.801 120.570 -0.055 0.000 2.428 123 I HA 0.114 4.293 4.170 0.015 0.000 0.289 123 I C 0.513 176.631 176.117 0.002 0.000 1.019 123 I CA -0.435 60.877 61.300 0.020 0.000 1.351 123 I CB 0.595 38.664 38.000 0.115 0.000 1.412 123 I HN 0.276 nan 8.210 nan 0.000 0.513 124 D N 5.563 125.978 120.400 0.024 0.000 2.455 124 D HA 0.058 4.707 4.640 0.015 0.000 0.241 124 D C 0.945 177.252 176.300 0.012 0.000 1.138 124 D CA 0.534 54.541 54.000 0.011 0.000 0.877 124 D CB 1.660 42.474 40.800 0.023 0.000 1.187 124 D HN 0.627 nan 8.370 nan 0.000 0.451 125 A N 2.954 125.768 122.820 -0.010 0.000 2.024 125 A HA -0.151 4.178 4.320 0.015 0.000 0.220 125 A C 2.034 179.618 177.584 -0.000 0.000 1.164 125 A CA 1.951 53.981 52.037 -0.012 0.000 0.643 125 A CB -0.597 18.387 19.000 -0.027 0.000 0.806 125 A HN 0.619 nan 8.150 nan 0.000 0.451 126 S N -1.095 114.606 115.700 0.001 0.000 2.528 126 S HA 0.128 4.607 4.470 0.015 0.000 0.219 126 S C 1.031 175.627 174.600 -0.007 0.000 0.985 126 S CA 0.546 58.743 58.200 -0.005 0.000 0.914 126 S CB -0.595 62.601 63.200 -0.006 0.000 0.776 126 S HN 0.460 nan 8.310 nan 0.000 0.526 127 S N 3.076 118.784 115.700 0.014 0.000 2.558 127 S HA 0.182 4.661 4.470 0.015 0.000 0.288 127 S C -1.713 172.854 174.600 -0.056 0.000 1.318 127 S CA -0.954 57.256 58.200 0.018 0.000 1.056 127 S CB 0.547 63.812 63.200 0.107 0.000 0.853 127 S HN 0.165 nan 8.310 nan 0.000 0.505 128 P HA 0.028 nan 4.420 nan 0.000 0.231 128 P C -0.180 176.796 177.300 -0.540 0.000 1.158 128 P CA 0.959 63.791 63.100 -0.446 0.000 0.763 128 P CB 0.007 31.288 31.700 -0.699 0.000 0.805 129 F N -1.791 118.241 119.950 0.136 0.000 2.772 129 F HA 0.305 4.841 4.527 0.016 0.000 0.302 129 F C 0.946 176.832 175.800 0.143 0.000 1.136 129 F CA -0.436 57.669 58.000 0.176 0.000 1.322 129 F CB -0.085 39.069 39.000 0.257 0.000 0.967 129 F HN -0.263 nan 8.300 nan 0.000 0.513 130 S N 1.177 117.002 115.700 0.208 0.000 2.509 130 S HA 0.368 4.847 4.470 0.015 0.000 0.297 130 S C 0.450 175.151 174.600 0.168 0.000 1.118 130 S CA -0.589 57.724 58.200 0.190 0.000 1.074 130 S CB 0.869 64.139 63.200 0.116 0.000 1.038 130 S HN 0.319 nan 8.310 nan 0.000 0.498 131 Q N 3.075 123.006 119.800 0.219 0.000 2.206 131 Q HA 0.228 4.577 4.340 0.015 0.000 0.265 131 Q C -0.223 175.899 176.000 0.203 0.000 0.866 131 Q CA -0.419 55.524 55.803 0.234 0.000 1.073 131 Q CB -0.116 28.835 28.738 0.356 0.000 1.165 131 Q HN 0.469 nan 8.270 nan 0.000 0.465 132 K N 1.242 121.706 120.400 0.106 0.000 2.382 132 K HA 0.208 4.537 4.320 0.015 0.000 0.286 132 K C 0.452 177.083 176.600 0.051 0.000 1.062 132 K CA 1.232 57.541 56.287 0.037 0.000 1.000 132 K CB -0.326 32.162 32.500 -0.020 0.000 0.954 132 K HN 0.548 nan 8.250 nan 0.000 0.470 133 G N 3.527 112.367 108.800 0.067 0.000 2.134 133 G HA2 -0.201 3.769 3.960 0.015 0.000 0.209 133 G HA3 -0.201 3.769 3.960 0.015 0.000 0.209 133 G C -0.113 174.829 174.900 0.069 0.000 0.993 133 G CA 0.054 45.181 45.100 0.045 0.000 0.669 133 G HN 0.723 nan 8.290 nan 0.000 0.519 134 D N 0.328 120.823 120.400 0.160 0.000 2.382 134 D HA 0.171 4.820 4.640 0.015 0.000 0.245 134 D C 1.355 177.660 176.300 0.009 0.000 1.120 134 D CA 0.009 54.083 54.000 0.123 0.000 0.890 134 D CB 0.731 41.684 40.800 0.255 0.000 1.201 134 D HN 0.349 nan 8.370 nan 0.000 0.433 135 E N 2.954 123.118 120.200 -0.060 0.000 2.114 135 E HA -0.266 4.094 4.350 0.015 0.000 0.199 135 E C 1.785 178.283 176.600 -0.171 0.000 1.008 135 E CA 1.152 57.489 56.400 -0.105 0.000 0.810 135 E CB 0.108 29.758 29.700 -0.084 0.000 0.739 135 E HN 0.513 nan 8.360 nan 0.000 0.456 136 R N -0.681 119.633 120.500 -0.309 0.000 2.328 136 R HA -0.122 4.227 4.340 0.015 0.000 0.207 136 R C 0.401 176.389 176.300 -0.520 0.000 1.056 136 R CA 1.031 56.866 56.100 -0.442 0.000 1.016 136 R CB -0.147 29.806 30.300 -0.579 0.000 0.872 136 R HN 0.257 nan 8.270 nan 0.000 0.471 137 Y N 1.298 121.595 120.300 -0.004 0.000 2.682 137 Y HA 0.248 4.807 4.550 0.014 0.000 0.251 137 Y C 1.302 177.156 175.900 -0.076 0.000 1.172 137 Y CA -1.045 57.042 58.100 -0.021 0.000 1.186 137 Y CB 0.542 38.992 38.460 -0.016 0.000 1.216 137 Y HN 0.065 nan 8.280 nan 0.000 0.540 138 K N -0.833 119.524 120.400 -0.071 0.000 2.283 138 K HA -0.141 4.188 4.320 0.015 0.000 0.202 138 K C 0.290 176.702 176.600 -0.313 0.000 1.048 138 K CA 1.632 57.777 56.287 -0.236 0.000 0.948 138 K CB -0.356 31.899 32.500 -0.409 0.000 0.742 138 K HN 0.289 nan 8.250 nan 0.000 0.458 139 Y N 1.357 121.682 120.300 0.040 0.000 2.457 139 Y HA 0.206 4.757 4.550 0.002 0.000 0.263 139 Y C 0.556 176.485 175.900 0.049 0.000 1.164 139 Y CA -0.657 57.468 58.100 0.041 0.000 1.274 139 Y CB 0.626 39.113 38.460 0.045 0.000 1.097 139 Y HN -0.214 nan 8.280 nan 0.000 0.523 140 V N 0.642 120.636 119.914 0.132 0.000 2.617 140 V HA 0.067 4.196 4.120 0.015 0.000 0.298 140 V C -0.015 176.068 176.094 -0.019 0.000 1.048 140 V CA -1.308 61.024 62.300 0.053 0.000 0.964 140 V CB 1.341 33.112 31.823 -0.087 0.000 1.004 140 V HN 0.021 nan 8.190 nan 0.000 0.466 141 D N 5.462 125.850 120.400 -0.020 0.000 2.479 141 D HA 0.030 4.679 4.640 0.015 0.000 0.257 141 D C -1.457 174.779 176.300 -0.106 0.000 1.230 141 D CA -1.155 52.823 54.000 -0.037 0.000 0.912 141 D CB 1.329 42.122 40.800 -0.013 0.000 1.130 141 D HN 0.224 nan 8.370 nan 0.000 0.515 142 P HA -0.203 nan 4.420 nan 0.000 0.218 142 P C 0.867 178.082 177.300 -0.142 0.000 1.154 142 P CA 1.186 64.221 63.100 -0.108 0.000 0.872 142 P CB 0.129 31.785 31.700 -0.073 0.000 0.790 143 N N -0.872 117.760 118.700 -0.112 0.000 2.381 143 N HA -0.090 4.659 4.740 0.015 0.000 0.182 143 N C 1.707 177.134 175.510 -0.139 0.000 1.025 143 N CA 0.754 53.737 53.050 -0.112 0.000 0.888 143 N CB -0.622 37.822 38.487 -0.070 0.000 0.965 143 N HN 0.095 nan 8.380 nan 0.000 0.438 144 V N 1.216 121.029 119.914 -0.168 0.000 2.649 144 V HA 0.001 4.130 4.120 0.015 0.000 0.248 144 V C 0.455 176.350 176.094 -0.331 0.000 1.054 144 V CA 0.382 62.576 62.300 -0.177 0.000 1.073 144 V CB -0.146 31.616 31.823 -0.102 0.000 0.699 144 V HN 0.029 nan 8.190 nan 0.000 0.463 145 L N 3.758 124.702 121.223 -0.466 0.000 2.562 145 L HA 0.235 4.584 4.340 0.015 0.000 0.271 145 L C -1.668 174.922 176.870 -0.467 0.000 1.167 145 L CA -1.324 53.193 54.840 -0.538 0.000 0.917 145 L CB -0.252 41.534 42.059 -0.455 0.000 1.187 145 L HN 0.268 nan 8.230 nan 0.000 0.482 146 P HA 0.152 nan 4.420 nan 0.000 0.274 146 P C -0.350 176.386 177.300 -0.940 0.000 1.246 146 P CA -0.337 62.389 63.100 -0.623 0.000 0.795 146 P CB 1.153 32.512 31.700 -0.568 0.000 1.006 147 E N -0.484 119.239 120.200 -0.794 0.000 2.660 147 E HA 0.201 4.560 4.350 0.015 0.000 0.216 147 E C -0.539 175.629 176.600 -0.720 0.000 0.986 147 E CA 0.024 55.924 56.400 -0.833 0.000 1.037 147 E CB 0.742 30.192 29.700 -0.416 0.000 1.041 147 E HN 0.516 nan 8.360 nan 0.000 0.480 148 T N -0.007 114.143 114.554 -0.674 0.000 2.886 148 T HA 0.226 4.585 4.350 0.015 0.000 0.341 148 T C -1.222 173.289 174.700 -0.315 0.000 1.839 148 T CA -0.889 61.008 62.100 -0.339 0.000 1.052 148 T CB 2.160 70.872 68.868 -0.261 0.000 1.715 148 T HN -0.061 nan 8.240 nan 0.000 0.504 149 E N 0.179 120.231 120.200 -0.246 0.000 2.423 149 E HA 0.695 5.054 4.350 0.015 0.000 0.280 149 E C -1.190 175.261 176.600 -0.249 0.000 1.030 149 E CA -1.052 55.214 56.400 -0.222 0.000 0.812 149 E CB 2.283 31.889 29.700 -0.157 0.000 1.313 149 E HN 0.743 nan 8.360 nan 0.000 0.456 150 S N 0.128 115.686 115.700 -0.238 0.000 2.671 150 S HA 0.409 4.888 4.470 0.015 0.000 0.299 150 S C 0.728 175.155 174.600 -0.287 0.000 1.116 150 S CA -0.899 57.139 58.200 -0.271 0.000 0.912 150 S CB 1.099 64.127 63.200 -0.286 0.000 1.130 150 S HN 0.606 nan 8.310 nan 0.000 0.501 151 L N 0.645 121.682 121.223 -0.310 0.000 2.127 151 L HA -0.144 4.206 4.340 0.015 0.000 0.211 151 L C 2.745 179.349 176.870 -0.443 0.000 1.089 151 L CA 1.969 56.646 54.840 -0.272 0.000 0.757 151 L CB -0.974 41.002 42.059 -0.138 0.000 0.899 151 L HN 1.008 nan 8.230 nan 0.000 0.434 152 A N 0.209 122.515 122.820 -0.856 0.000 1.851 152 A HA -0.244 4.085 4.320 0.015 0.000 0.216 152 A C 2.130 179.521 177.584 -0.323 0.000 1.195 152 A CA 1.715 53.254 52.037 -0.831 0.000 0.622 152 A CB -0.793 17.696 19.000 -0.852 0.000 0.831 152 A HN 0.437 nan 8.150 nan 0.000 0.444 153 L N -0.542 120.528 121.223 -0.256 0.000 2.046 153 L HA -0.170 4.179 4.340 0.015 0.000 0.208 153 L C 2.570 179.395 176.870 -0.075 0.000 1.077 153 L CA 1.162 55.922 54.840 -0.132 0.000 0.747 153 L CB -0.741 41.241 42.059 -0.128 0.000 0.896 153 L HN 0.259 nan 8.230 nan 0.000 0.432 154 V N 0.482 120.343 119.914 -0.088 0.000 2.287 154 V HA -0.328 3.801 4.120 0.015 0.000 0.248 154 V C 2.366 178.428 176.094 -0.052 0.000 1.053 154 V CA 2.052 64.334 62.300 -0.031 0.000 1.027 154 V CB -0.361 31.444 31.823 -0.030 0.000 0.646 154 V HN 0.329 nan 8.190 nan 0.000 0.447 155 I N 0.030 120.556 120.570 -0.073 0.000 2.264 155 I HA -0.245 3.934 4.170 0.015 0.000 0.248 155 I C 2.294 178.366 176.117 -0.075 0.000 1.111 155 I CA 1.564 62.823 61.300 -0.069 0.000 1.382 155 I CB -0.596 37.389 38.000 -0.025 0.000 1.060 155 I HN 0.346 nan 8.210 nan 0.000 0.418 156 D N 1.222 121.591 120.400 -0.052 0.000 2.106 156 D HA -0.209 4.440 4.640 0.015 0.000 0.191 156 D C 2.203 178.491 176.300 -0.021 0.000 0.997 156 D CA 1.603 55.586 54.000 -0.028 0.000 0.834 156 D CB -0.324 40.471 40.800 -0.008 0.000 0.956 156 D HN 0.486 nan 8.370 nan 0.000 0.448 157 R N 0.460 120.949 120.500 -0.018 0.000 2.193 157 R HA 0.122 4.471 4.340 0.015 0.000 0.213 157 R C 2.397 178.572 176.300 -0.209 0.000 1.055 157 R CA 0.465 56.523 56.100 -0.071 0.000 0.995 157 R CB -0.576 29.709 30.300 -0.025 0.000 0.893 157 R HN 0.202 nan 8.270 nan 0.000 0.459 158 L N 0.658 121.788 121.223 -0.155 0.000 2.131 158 L HA 0.055 4.405 4.340 0.015 0.000 0.206 158 L C 1.999 178.847 176.870 -0.037 0.000 1.087 158 L CA 0.944 55.704 54.840 -0.134 0.000 0.767 158 L CB -0.054 41.939 42.059 -0.111 0.000 0.917 158 L HN 0.205 nan 8.230 nan 0.000 0.441 159 L N 0.226 121.410 121.223 -0.066 0.000 2.043 159 L HA -0.179 4.170 4.340 0.015 0.000 0.212 159 L C -0.250 176.660 176.870 0.067 0.000 1.075 159 L CA 1.448 56.265 54.840 -0.037 0.000 0.752 159 L CB -2.004 39.958 42.059 -0.163 0.000 0.891 159 L HN 0.275 nan 8.230 nan 0.000 0.432 160 P HA -0.221 nan 4.420 nan 0.000 0.215 160 P C 1.403 178.736 177.300 0.056 0.000 1.153 160 P CA 1.322 64.451 63.100 0.049 0.000 0.853 160 P CB -0.070 31.662 31.700 0.054 0.000 0.788 161 Y N -0.875 119.386 120.300 -0.065 0.000 2.181 161 Y HA -0.190 4.368 4.550 0.015 0.000 0.288 161 Y C 2.295 178.138 175.900 -0.096 0.000 1.146 161 Y CA 1.348 59.390 58.100 -0.096 0.000 1.164 161 Y CB -0.856 37.514 38.460 -0.150 0.000 0.982 161 Y HN 0.074 nan 8.280 nan 0.000 0.515 162 W N 1.020 122.239 121.300 -0.134 0.000 2.388 162 W HA -0.190 4.479 4.660 0.015 0.000 0.294 162 W C 1.656 178.062 176.519 -0.188 0.000 1.212 162 W CA 1.860 59.085 57.345 -0.201 0.000 1.271 162 W CB -0.318 29.075 29.460 -0.112 0.000 1.126 162 W HN 0.227 nan 8.180 nan 0.000 0.535 163 Q N 0.259 119.982 119.800 -0.129 0.000 2.046 163 Q HA -0.189 4.160 4.340 0.015 0.000 0.200 163 Q C 1.703 177.557 176.000 -0.243 0.000 0.975 163 Q CA 2.170 57.873 55.803 -0.167 0.000 0.836 163 Q CB -0.148 28.591 28.738 0.000 0.000 0.896 163 Q HN 0.133 nan 8.270 nan 0.000 0.428 164 D N -0.915 119.354 120.400 -0.219 0.000 2.355 164 D HA -0.052 4.598 4.640 0.015 0.000 0.233 164 D C 1.978 178.101 176.300 -0.295 0.000 0.997 164 D CA 0.821 54.698 54.000 -0.205 0.000 0.920 164 D CB -0.137 40.589 40.800 -0.124 0.000 1.063 164 D HN -0.008 nan 8.370 nan 0.000 0.465 165 V N 1.165 120.825 119.914 -0.423 0.000 2.231 165 V HA -0.136 3.993 4.120 0.015 0.000 0.240 165 V C 2.493 178.224 176.094 -0.606 0.000 1.039 165 V CA 1.175 63.157 62.300 -0.529 0.000 0.998 165 V CB -0.686 30.629 31.823 -0.848 0.000 0.639 165 V HN 0.114 nan 8.190 nan 0.000 0.451 166 I N 0.970 120.990 120.570 -0.917 0.000 2.286 166 I HA -0.227 3.953 4.170 0.015 0.000 0.248 166 I C 2.711 178.391 176.117 -0.728 0.000 1.115 166 I CA 1.543 62.291 61.300 -0.920 0.000 1.392 166 I CB -0.654 36.818 38.000 -0.880 0.000 1.065 166 I HN 0.294 nan 8.210 nan 0.000 0.418 167 A N 0.735 123.051 122.820 -0.841 0.000 1.902 167 A HA -0.269 4.060 4.320 0.015 0.000 0.217 167 A C 2.410 179.763 177.584 -0.384 0.000 1.181 167 A CA 1.921 53.536 52.037 -0.704 0.000 0.623 167 A CB -0.563 18.039 19.000 -0.663 0.000 0.818 167 A HN 0.374 nan 8.150 nan 0.000 0.443 168 K N -0.573 119.647 120.400 -0.301 0.000 2.063 168 K HA -0.228 4.101 4.320 0.015 0.000 0.208 168 K C 1.395 177.916 176.600 -0.132 0.000 1.048 168 K CA 1.820 58.000 56.287 -0.179 0.000 0.928 168 K CB -0.226 32.191 32.500 -0.138 0.000 0.713 168 K HN 0.415 nan 8.250 nan 0.000 0.442 169 D N 0.495 120.822 120.400 -0.122 0.000 2.117 169 D HA -0.130 4.520 4.640 0.015 0.000 0.198 169 D C 1.960 178.219 176.300 -0.068 0.000 0.982 169 D CA 0.714 54.684 54.000 -0.050 0.000 0.828 169 D CB -0.006 40.820 40.800 0.044 0.000 0.967 169 D HN 0.102 nan 8.370 nan 0.000 0.464 170 L N 0.788 121.930 121.223 -0.136 0.000 2.012 170 L HA -0.112 4.238 4.340 0.015 0.000 0.210 170 L C 2.457 179.276 176.870 -0.085 0.000 1.073 170 L CA 1.177 55.949 54.840 -0.114 0.000 0.748 170 L CB -0.915 41.024 42.059 -0.199 0.000 0.891 170 L HN 0.076 nan 8.230 nan 0.000 0.431 171 L N -1.659 119.496 121.223 -0.113 0.000 2.362 171 L HA -0.133 4.216 4.340 0.015 0.000 0.219 171 L C 2.067 178.907 176.870 -0.050 0.000 1.134 171 L CA 0.562 55.355 54.840 -0.079 0.000 0.807 171 L CB -0.364 41.637 42.059 -0.097 0.000 0.927 171 L HN 0.165 nan 8.230 nan 0.000 0.447 172 S N -0.747 114.925 115.700 -0.047 0.000 2.558 172 S HA 0.159 4.638 4.470 0.015 0.000 0.217 172 S C 1.520 176.115 174.600 -0.008 0.000 0.975 172 S CA 0.737 58.922 58.200 -0.025 0.000 0.912 172 S CB 0.527 63.714 63.200 -0.023 0.000 0.776 172 S HN 0.657 nan 8.310 nan 0.000 0.526 173 G N 0.961 109.757 108.800 -0.007 0.000 2.195 173 G HA2 -0.208 3.762 3.960 0.015 0.000 0.224 173 G HA3 -0.208 3.762 3.960 0.015 0.000 0.224 173 G C 0.002 174.915 174.900 0.022 0.000 0.990 173 G CA -0.320 44.786 45.100 0.010 0.000 0.639 173 G HN 0.369 nan 8.290 nan 0.000 0.514 174 K N 1.452 121.863 120.400 0.019 0.000 2.319 174 K HA 0.575 4.904 4.320 0.015 0.000 0.265 174 K C 0.453 177.074 176.600 0.034 0.000 1.000 174 K CA 0.461 56.766 56.287 0.031 0.000 0.943 174 K CB 0.592 33.108 32.500 0.027 0.000 0.950 174 K HN 0.099 nan 8.250 nan 0.000 0.485 175 T N 1.679 116.259 114.554 0.043 0.000 2.744 175 T HA 0.382 4.742 4.350 0.015 0.000 0.291 175 T C -0.735 173.992 174.700 0.045 0.000 0.957 175 T CA -0.777 61.350 62.100 0.044 0.000 1.002 175 T CB 0.586 69.482 68.868 0.048 0.000 0.919 175 T HN 0.389 nan 8.240 nan 0.000 0.468 176 V N 3.222 123.174 119.914 0.064 0.000 2.667 176 V HA 0.799 4.928 4.120 0.015 0.000 0.308 176 V C -0.527 175.625 176.094 0.097 0.000 1.048 176 V CA -1.141 61.221 62.300 0.102 0.000 0.928 176 V CB 1.791 33.722 31.823 0.180 0.000 1.004 176 V HN 0.940 nan 8.190 nan 0.000 0.444 177 M N 5.623 125.283 119.600 0.100 0.000 2.383 177 M HA 0.642 5.131 4.480 0.015 0.000 0.325 177 M C -1.653 174.721 176.300 0.124 0.000 1.092 177 M CA -0.655 54.690 55.300 0.074 0.000 0.961 177 M CB 1.637 34.250 32.600 0.021 0.000 1.672 177 M HN 0.759 nan 8.290 nan 0.000 0.438 178 I N 4.504 125.134 120.570 0.100 0.000 2.420 178 I HA 0.411 4.590 4.170 0.015 0.000 0.282 178 I C -0.289 175.855 176.117 0.045 0.000 1.019 178 I CA -0.733 60.633 61.300 0.109 0.000 1.130 178 I CB 1.690 39.750 38.000 0.100 0.000 1.262 178 I HN 0.799 nan 8.210 nan 0.000 0.454 179 A N 5.577 128.412 122.820 0.026 0.000 2.316 179 A HA 0.834 5.164 4.320 0.015 0.000 0.311 179 A C 0.145 177.670 177.584 -0.098 0.000 1.339 179 A CA 0.010 52.035 52.037 -0.020 0.000 0.960 179 A CB 0.350 19.338 19.000 -0.020 0.000 1.152 179 A HN 0.862 nan 8.150 nan 0.000 0.547 180 A N 2.725 125.465 122.820 -0.134 0.000 3.502 180 A HA 0.881 5.210 4.320 0.015 0.000 0.264 180 A C -0.268 177.094 177.584 -0.370 0.000 1.099 180 A CA -0.525 51.309 52.037 -0.338 0.000 0.690 180 A CB 0.628 19.539 19.000 -0.148 0.000 1.449 180 A HN 0.804 nan 8.150 nan 0.000 0.700 181 H N -1.771 117.394 119.070 0.159 0.000 2.858 181 H HA 0.483 5.048 4.556 0.015 0.000 0.318 181 H C 1.476 176.867 175.328 0.105 0.000 1.419 181 H CA -0.056 56.118 56.048 0.211 0.000 1.373 181 H CB 0.725 30.611 29.762 0.206 0.000 1.915 181 H HN 0.766 nan 8.280 nan 0.000 0.704 182 G N 0.160 109.107 108.800 0.245 0.000 2.484 182 G HA2 -0.250 3.719 3.960 0.015 0.000 0.215 182 G HA3 -0.250 3.719 3.960 0.015 0.000 0.215 182 G C 1.197 176.169 174.900 0.120 0.000 1.219 182 G CA 0.484 45.667 45.100 0.138 0.000 0.791 182 G HN 0.555 nan 8.290 nan 0.000 0.550 183 N N 0.977 119.750 118.700 0.121 0.000 2.142 183 N HA -0.138 4.611 4.740 0.015 0.000 0.186 183 N C 2.714 178.263 175.510 0.065 0.000 1.023 183 N CA 1.732 54.826 53.050 0.073 0.000 0.852 183 N CB -0.282 38.222 38.487 0.029 0.000 0.998 183 N HN 0.455 nan 8.380 nan 0.000 0.424 184 S N 1.603 117.361 115.700 0.098 0.000 2.368 184 S HA -0.062 4.417 4.470 0.015 0.000 0.225 184 S C 2.199 176.810 174.600 0.018 0.000 1.030 184 S CA 0.742 58.977 58.200 0.059 0.000 0.999 184 S CB -0.754 62.502 63.200 0.093 0.000 0.844 184 S HN 0.211 nan 8.310 nan 0.000 0.459 185 L N 0.807 122.052 121.223 0.037 0.000 2.072 185 L HA 0.021 4.370 4.340 0.015 0.000 0.205 185 L C 3.206 180.076 176.870 -0.001 0.000 1.079 185 L CA 1.081 55.923 54.840 0.003 0.000 0.752 185 L CB -0.433 41.643 42.059 0.028 0.000 0.906 185 L HN 0.279 nan 8.230 nan 0.000 0.436 186 R N -0.012 120.509 120.500 0.035 0.000 2.091 186 R HA -0.151 4.199 4.340 0.015 0.000 0.238 186 R C 2.304 178.619 176.300 0.026 0.000 1.136 186 R CA 1.518 57.645 56.100 0.046 0.000 0.959 186 R CB -0.789 29.551 30.300 0.068 0.000 0.856 186 R HN 0.442 nan 8.270 nan 0.000 0.437 187 G N 1.218 110.027 108.800 0.014 0.000 2.418 187 G HA2 -0.249 3.720 3.960 0.015 0.000 0.217 187 G HA3 -0.249 3.720 3.960 0.015 0.000 0.217 187 G C 1.347 176.214 174.900 -0.056 0.000 1.158 187 G CA 0.345 45.447 45.100 0.004 0.000 0.771 187 G HN 0.203 nan 8.290 nan 0.000 0.545 188 L N 0.845 121.994 121.223 -0.125 0.000 2.141 188 L HA 0.074 4.423 4.340 0.015 0.000 0.209 188 L C 2.811 179.509 176.870 -0.286 0.000 1.094 188 L CA 1.219 55.901 54.840 -0.264 0.000 0.763 188 L CB -0.281 41.565 42.059 -0.354 0.000 0.908 188 L HN 0.077 nan 8.230 nan 0.000 0.437 189 V N 0.008 119.816 119.914 -0.177 0.000 2.307 189 V HA -0.266 3.863 4.120 0.015 0.000 0.245 189 V C 2.597 178.650 176.094 -0.067 0.000 1.045 189 V CA 1.879 64.105 62.300 -0.124 0.000 1.024 189 V CB -0.807 31.034 31.823 0.031 0.000 0.651 189 V HN 0.539 nan 8.190 nan 0.000 0.449 190 K N 0.444 120.833 120.400 -0.017 0.000 2.020 190 K HA -0.296 4.033 4.320 0.015 0.000 0.212 190 K C 2.291 178.890 176.600 -0.001 0.000 1.050 190 K CA 2.390 58.682 56.287 0.008 0.000 0.929 190 K CB -0.781 31.748 32.500 0.048 0.000 0.714 190 K HN 0.671 nan 8.250 nan 0.000 0.443 191 H N 0.057 119.049 119.070 -0.129 0.000 2.321 191 H HA -0.085 4.480 4.556 0.016 0.000 0.300 191 H C 2.063 177.275 175.328 -0.193 0.000 1.087 191 H CA 1.886 57.838 56.048 -0.160 0.000 1.319 191 H CB -0.012 29.614 29.762 -0.227 0.000 1.379 191 H HN 0.257 nan 8.280 nan 0.000 0.501 192 L N 0.432 121.406 121.223 -0.416 0.000 2.083 192 L HA -0.152 4.197 4.340 0.015 0.000 0.209 192 L C 2.153 178.877 176.870 -0.242 0.000 1.083 192 L CA 1.540 56.087 54.840 -0.487 0.000 0.752 192 L CB -0.113 41.575 42.059 -0.619 0.000 0.899 192 L HN 0.418 nan 8.230 nan 0.000 0.433 193 E N -1.114 119.014 120.200 -0.120 0.000 2.389 193 E HA 0.121 4.481 4.350 0.015 0.000 0.199 193 E C 0.683 177.260 176.600 -0.038 0.000 0.978 193 E CA 0.457 56.841 56.400 -0.027 0.000 0.912 193 E CB 0.592 30.322 29.700 0.051 0.000 0.907 193 E HN 0.423 nan 8.360 nan 0.000 0.494 194 G N 2.369 111.135 108.800 -0.056 0.000 2.643 194 G HA2 -0.234 3.736 3.960 0.015 0.000 0.280 194 G HA3 -0.234 3.736 3.960 0.015 0.000 0.280 194 G C -0.313 174.570 174.900 -0.028 0.000 1.120 194 G CA -0.197 44.880 45.100 -0.040 0.000 1.165 194 G HN 0.119 nan 8.290 nan 0.000 0.540 195 I N 1.379 121.931 120.570 -0.029 0.000 2.412 195 I HA 0.449 4.629 4.170 0.015 0.000 0.296 195 I C 1.273 177.350 176.117 -0.067 0.000 0.987 195 I CA -0.563 60.717 61.300 -0.033 0.000 1.180 195 I CB 1.822 39.812 38.000 -0.016 0.000 1.340 195 I HN 0.551 nan 8.210 nan 0.000 0.455 196 S N 2.448 118.101 115.700 -0.079 0.000 2.580 196 S HA 0.039 4.518 4.470 0.015 0.000 0.266 196 S C 0.476 174.944 174.600 -0.219 0.000 1.354 196 S CA -0.271 57.854 58.200 -0.125 0.000 1.008 196 S CB 0.752 63.893 63.200 -0.097 0.000 0.898 196 S HN 0.630 nan 8.310 nan 0.000 0.555 197 D N 1.208 121.401 120.400 -0.346 0.000 2.219 197 D HA 0.103 4.752 4.640 0.015 0.000 0.205 197 D C 1.982 178.020 176.300 -0.436 0.000 0.970 197 D CA 1.406 54.988 54.000 -0.697 0.000 0.851 197 D CB -0.360 39.913 40.800 -0.878 0.000 0.943 197 D HN 0.667 nan 8.370 nan 0.000 0.488 198 A N 0.286 122.972 122.820 -0.223 0.000 2.021 198 A HA -0.075 4.254 4.320 0.015 0.000 0.216 198 A C 1.513 179.059 177.584 -0.064 0.000 1.163 198 A CA 0.954 52.927 52.037 -0.107 0.000 0.676 198 A CB 0.065 19.023 19.000 -0.070 0.000 0.818 198 A HN -0.020 nan 8.150 nan 0.000 0.453 199 D N -0.660 119.696 120.400 -0.074 0.000 2.271 199 D HA -0.006 4.643 4.640 0.015 0.000 0.206 199 D C 1.549 177.840 176.300 -0.014 0.000 0.967 199 D CA 0.270 54.250 54.000 -0.033 0.000 0.867 199 D CB -0.100 40.682 40.800 -0.031 0.000 0.960 199 D HN 0.298 nan 8.370 nan 0.000 0.509 200 I N 1.574 122.124 120.570 -0.033 0.000 2.399 200 I HA -0.223 3.956 4.170 0.015 0.000 0.254 200 I C 1.989 178.144 176.117 0.064 0.000 1.146 200 I CA 0.607 61.919 61.300 0.021 0.000 1.412 200 I CB -0.338 37.684 38.000 0.036 0.000 1.076 200 I HN -0.105 nan 8.210 nan 0.000 0.432 201 A N -0.775 122.083 122.820 0.064 0.000 2.125 201 A HA -0.173 4.156 4.320 0.015 0.000 0.219 201 A C 2.086 179.710 177.584 0.067 0.000 1.156 201 A CA 1.353 53.438 52.037 0.079 0.000 0.671 201 A CB -0.411 18.635 19.000 0.077 0.000 0.794 201 A HN 0.296 nan 8.150 nan 0.000 0.459 202 K N -1.265 119.166 120.400 0.052 0.000 2.356 202 K HA 0.258 4.588 4.320 0.015 0.000 0.195 202 K C 0.275 176.907 176.600 0.053 0.000 1.037 202 K CA -0.077 56.239 56.287 0.049 0.000 1.014 202 K CB -0.169 32.353 32.500 0.036 0.000 0.815 202 K HN 0.461 nan 8.250 nan 0.000 0.507 203 L N 1.399 122.657 121.223 0.059 0.000 2.290 203 L HA 0.317 4.667 4.340 0.015 0.000 0.284 203 L C -0.887 176.029 176.870 0.077 0.000 1.078 203 L CA 0.059 54.940 54.840 0.068 0.000 0.815 203 L CB 0.575 42.677 42.059 0.071 0.000 1.162 203 L HN 0.010 nan 8.230 nan 0.000 0.435 204 N N 5.385 124.131 118.700 0.077 0.000 2.296 204 N HA 0.410 5.160 4.740 0.015 0.000 0.294 204 N C -1.192 174.373 175.510 0.091 0.000 1.033 204 N CA -0.470 52.627 53.050 0.079 0.000 0.839 204 N CB 1.948 40.474 38.487 0.066 0.000 1.395 204 N HN 0.601 nan 8.380 nan 0.000 0.479 205 I N 4.615 125.250 120.570 0.108 0.000 2.337 205 I HA 0.229 4.408 4.170 0.015 0.000 0.291 205 I C -1.728 174.443 176.117 0.090 0.000 1.046 205 I CA -1.584 59.808 61.300 0.153 0.000 1.324 205 I CB 1.351 39.444 38.000 0.155 0.000 1.409 205 I HN 0.236 nan 8.210 nan 0.000 0.494 206 P HA 0.050 nan 4.420 nan 0.000 0.271 206 P C -0.231 177.076 177.300 0.013 0.000 1.218 206 P CA -0.218 62.869 63.100 -0.022 0.000 0.780 206 P CB 0.638 32.246 31.700 -0.153 0.000 0.901 207 T N -1.712 112.832 114.554 -0.016 0.000 2.897 207 T HA 0.443 4.802 4.350 0.015 0.000 0.294 207 T C 1.130 175.832 174.700 0.002 0.000 1.004 207 T CA 0.368 62.452 62.100 -0.026 0.000 1.106 207 T CB 0.028 68.858 68.868 -0.064 0.000 0.949 207 T HN 0.820 nan 8.240 nan 0.000 0.520 208 G N 2.447 111.259 108.800 0.021 0.000 2.143 208 G HA2 -0.182 3.788 3.960 0.015 0.000 0.249 208 G HA3 -0.182 3.788 3.960 0.015 0.000 0.249 208 G C -0.068 174.862 174.900 0.050 0.000 0.981 208 G CA 0.159 45.280 45.100 0.035 0.000 0.665 208 G HN 0.958 nan 8.290 nan 0.000 0.528 209 I N 0.927 121.548 120.570 0.085 0.000 2.468 209 I HA 0.353 4.532 4.170 0.015 0.000 0.284 209 I C -2.418 173.814 176.117 0.192 0.000 1.038 209 I CA -2.434 58.947 61.300 0.135 0.000 1.083 209 I CB 2.367 40.445 38.000 0.130 0.000 1.223 209 I HN -0.206 nan 8.210 nan 0.000 0.443 210 P HA 0.044 nan 4.420 nan 0.000 0.261 210 P C -0.780 176.478 177.300 -0.070 0.000 1.183 210 P CA 0.071 63.181 63.100 0.017 0.000 0.761 210 P CB 0.554 32.245 31.700 -0.015 0.000 0.785 211 L N 4.915 126.029 121.223 -0.182 0.000 2.287 211 L HA 0.401 4.750 4.340 0.015 0.000 0.287 211 L C -0.716 175.936 176.870 -0.363 0.000 1.022 211 L CA -0.835 53.705 54.840 -0.501 0.000 0.814 211 L CB 1.232 42.967 42.059 -0.541 0.000 1.217 211 L HN 0.070 nan 8.230 nan 0.000 0.420 212 V N 4.845 124.376 119.914 -0.637 0.000 2.630 212 V HA 0.491 4.621 4.120 0.015 0.000 0.305 212 V C -0.716 175.021 176.094 -0.595 0.000 1.046 212 V CA -0.469 61.487 62.300 -0.573 0.000 0.934 212 V CB 1.858 33.123 31.823 -0.930 0.000 1.003 212 V HN 0.473 nan 8.190 nan 0.000 0.451 213 F N 1.208 120.997 119.950 -0.268 0.000 2.536 213 F HA 0.453 4.990 4.527 0.016 0.000 0.322 213 F C 0.308 176.086 175.800 -0.037 0.000 1.144 213 F CA -0.633 57.294 58.000 -0.122 0.000 0.924 213 F CB 1.836 40.784 39.000 -0.088 0.000 1.181 213 F HN 0.446 nan 8.300 nan 0.000 0.438 214 E N 4.877 125.184 120.200 0.179 0.000 2.046 214 E HA 0.408 4.767 4.350 0.015 0.000 0.279 214 E C -0.834 175.850 176.600 0.140 0.000 0.989 214 E CA -0.340 56.149 56.400 0.147 0.000 0.798 214 E CB 1.073 30.862 29.700 0.148 0.000 1.086 214 E HN 0.481 nan 8.360 nan 0.000 0.399 215 L N 2.795 124.094 121.223 0.126 0.000 2.379 215 L HA 0.294 4.644 4.340 0.015 0.000 0.269 215 L C 0.493 177.406 176.870 0.071 0.000 1.084 215 L CA -0.868 54.036 54.840 0.106 0.000 0.802 215 L CB 0.652 42.781 42.059 0.116 0.000 1.175 215 L HN 0.512 nan 8.230 nan 0.000 0.448 216 D N -0.878 119.556 120.400 0.057 0.000 2.511 216 D HA 0.058 4.708 4.640 0.015 0.000 0.276 216 D C 0.763 177.081 176.300 0.030 0.000 1.220 216 D CA -0.594 53.429 54.000 0.039 0.000 1.077 216 D CB 0.311 41.131 40.800 0.032 0.000 1.126 216 D HN 0.669 nan 8.370 nan 0.000 0.583 217 E N -0.654 119.557 120.200 0.019 0.000 2.267 217 E HA -0.252 4.107 4.350 0.015 0.000 0.197 217 E C 0.475 177.079 176.600 0.008 0.000 0.998 217 E CA 1.247 57.652 56.400 0.009 0.000 0.830 217 E CB -0.734 28.970 29.700 0.006 0.000 0.751 217 E HN 0.469 nan 8.360 nan 0.000 0.491 218 N N 0.453 119.163 118.700 0.017 0.000 2.268 218 N HA 0.120 4.869 4.740 0.015 0.000 0.204 218 N C -0.828 174.705 175.510 0.039 0.000 1.124 218 N CA -0.164 52.898 53.050 0.021 0.000 0.838 218 N CB 0.572 39.071 38.487 0.019 0.000 0.994 218 N HN -0.056 nan 8.380 nan 0.000 0.489 219 L N 0.107 121.359 121.223 0.049 0.000 3.608 219 L HA -0.233 4.116 4.340 0.015 0.000 0.422 219 L C -0.600 176.324 176.870 0.091 0.000 1.260 219 L CA 1.287 56.188 54.840 0.102 0.000 0.889 219 L CB -2.098 40.056 42.059 0.157 0.000 1.821 219 L HN 0.243 nan 8.230 nan 0.000 0.884 220 K N -0.544 119.888 120.400 0.052 0.000 2.426 220 K HA 0.603 4.932 4.320 0.015 0.000 0.251 220 K C -2.380 174.255 176.600 0.058 0.000 0.941 220 K CA -2.012 54.290 56.287 0.024 0.000 0.808 220 K CB 2.040 34.542 32.500 0.004 0.000 1.265 220 K HN -0.284 nan 8.250 nan 0.000 0.432 221 P HA -0.111 nan 4.420 nan 0.000 0.256 221 P C 0.080 177.424 177.300 0.073 0.000 1.173 221 P CA 0.561 63.732 63.100 0.119 0.000 0.768 221 P CB 0.477 32.259 31.700 0.137 0.000 0.758 222 S N 2.905 118.650 115.700 0.074 0.000 2.501 222 S HA 0.132 4.611 4.470 0.015 0.000 0.220 222 S C 0.520 175.145 174.600 0.041 0.000 0.997 222 S CA 0.460 58.690 58.200 0.050 0.000 0.919 222 S CB -0.009 63.221 63.200 0.050 0.000 0.778 222 S HN 0.325 nan 8.310 nan 0.000 0.523 223 K N 0.522 120.953 120.400 0.052 0.000 2.555 223 K HA 0.512 4.842 4.320 0.015 0.000 0.279 223 K C -3.351 173.271 176.600 0.038 0.000 0.986 223 K CA -2.124 54.183 56.287 0.033 0.000 0.880 223 K CB 1.419 33.936 32.500 0.028 0.000 1.474 223 K HN -0.089 nan 8.250 nan 0.000 0.433 224 P HA 0.037 nan 4.420 nan 0.000 0.275 224 P C -0.702 176.576 177.300 -0.035 0.000 1.228 224 P CA -0.385 62.707 63.100 -0.013 0.000 0.786 224 P CB 0.702 32.392 31.700 -0.017 0.000 0.927 225 S N 2.239 117.796 115.700 -0.239 0.000 2.566 225 S HA 0.278 4.757 4.470 0.015 0.000 0.280 225 S C -0.495 173.953 174.600 -0.253 0.000 1.343 225 S CA 0.037 57.875 58.200 -0.603 0.000 1.036 225 S CB -0.450 61.936 63.200 -1.356 0.000 0.866 225 S HN 0.495 nan 8.310 nan 0.000 0.526 226 Y N -1.879 118.133 120.300 -0.479 0.000 2.513 226 Y HA 0.676 5.235 4.550 0.016 0.000 0.340 226 Y C -1.459 174.264 175.900 -0.295 0.000 1.055 226 Y CA -1.904 56.029 58.100 -0.279 0.000 1.020 226 Y CB 0.199 38.573 38.460 -0.143 0.000 1.301 226 Y HN 0.592 nan 8.280 nan 0.000 0.453 227 Y N 2.584 122.887 120.300 0.006 0.000 2.307 227 Y HA 0.360 4.919 4.550 0.015 0.000 0.324 227 Y C 1.093 177.021 175.900 0.046 0.000 1.238 227 Y CA -0.608 57.473 58.100 -0.031 0.000 1.280 227 Y CB 1.348 39.799 38.460 -0.015 0.000 1.248 227 Y HN 0.735 nan 8.280 nan 0.000 0.508 228 L N 1.479 122.797 121.223 0.158 0.000 2.610 228 L HA 0.039 4.388 4.340 0.015 0.000 0.232 228 L C 0.082 177.022 176.870 0.116 0.000 1.149 228 L CA 0.827 55.744 54.840 0.128 0.000 0.872 228 L CB 0.025 42.121 42.059 0.061 0.000 0.992 228 L HN 0.593 nan 8.230 nan 0.000 0.447 229 D N -0.992 119.487 120.400 0.133 0.000 2.586 229 D HA 0.171 4.820 4.640 0.015 0.000 0.254 229 D C -2.023 174.318 176.300 0.067 0.000 1.248 229 D CA -1.467 52.578 54.000 0.075 0.000 0.843 229 D CB 1.228 42.054 40.800 0.044 0.000 1.332 229 D HN -0.190 nan 8.370 nan 0.000 0.523 230 P HA -0.118 nan 4.420 nan 0.000 0.216 230 P C 0.897 178.195 177.300 -0.003 0.000 1.150 230 P CA 1.133 64.275 63.100 0.070 0.000 0.837 230 P CB 0.648 32.394 31.700 0.076 0.000 0.786 231 E N 0.025 120.224 120.200 -0.002 0.000 2.017 231 E HA -0.154 4.205 4.350 0.015 0.000 0.193 231 E C 2.203 178.777 176.600 -0.042 0.000 0.997 231 E CA 1.711 58.100 56.400 -0.018 0.000 0.804 231 E CB -1.433 28.263 29.700 -0.007 0.000 0.757 231 E HN 0.128 nan 8.360 nan 0.000 0.448 232 A N 1.033 123.826 122.820 -0.045 0.000 1.933 232 A HA -0.073 4.256 4.320 0.015 0.000 0.218 232 A C 2.363 179.875 177.584 -0.120 0.000 1.175 232 A CA 1.824 53.823 52.037 -0.062 0.000 0.628 232 A CB -0.891 18.082 19.000 -0.044 0.000 0.814 232 A HN 0.274 nan 8.150 nan 0.000 0.444 233 A N -0.498 122.207 122.820 -0.192 0.000 2.024 233 A HA 0.350 4.679 4.320 0.015 0.000 0.220 233 A C 1.548 178.976 177.584 -0.259 0.000 1.164 233 A CA 1.536 53.340 52.037 -0.388 0.000 0.643 233 A CB -0.735 17.850 19.000 -0.692 0.000 0.806 233 A HN 1.022 nan 8.150 nan 0.000 0.451 234 A N 0.000 122.733 122.820 -0.145 0.000 2.254 234 A HA 0.000 4.329 4.320 0.015 0.000 0.244 234 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 234 A CB 0.000 18.970 19.000 -0.051 0.000 0.831 234 A HN 0.000 nan 8.150 nan 0.000 0.486