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 3hnp_1_E DATA FIRST_RESID 10 DATA SEQUENCE FGKSANRYHL PYLKTRNNIK VKTIFXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XICTPAHTHY ELXXXXXXXX XSVIVEKPFC DTVEHAKELL DATA SEQUENCE ALGREKGVVV MPYQNRRFDG DFLAVKQVVE QGFLGDIIEI ESHIDYFRPG DATA SEQUENCE SITHEAPKEE GSFYSLGIHT MDRMISLFGR PNTVTYDIRN NEVEGAVDNY DATA SEQUENCE FDVGLHYGNQ LKIKLKTNHI VAKDYPRFIV HGTNGSFIKY GEDQQENDLK DATA SEQUENCE AGIMPESAGF GEDSPMYYGI AKYRNANGDW IEKQIKTPLG DYGRFYDAAY DATA SEQUENCE DTIVNGAPKL VKDEEAVTNI EILENGFAAP SPSVYKLEAL HL 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.805 175.800 0.009 0.000 0.967 10 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 10 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 11 G N 4.950 113.422 108.800 -0.548 0.000 2.350 11 G HA2 0.041 4.002 3.960 0.001 0.000 0.085 11 G HA3 0.041 4.002 3.960 0.001 0.000 0.085 11 G C 0.071 174.804 174.900 -0.278 0.000 1.159 11 G CA -0.097 44.824 45.100 -0.299 0.000 1.146 11 G HN 0.773 nan 8.290 nan 0.000 0.449 12 K N 0.962 121.290 120.400 -0.119 0.000 1.970 12 K HA -0.120 4.201 4.320 0.001 0.000 0.225 12 K C 2.577 179.129 176.600 -0.080 0.000 1.045 12 K CA 3.193 59.432 56.287 -0.079 0.000 1.002 12 K CB -1.739 30.762 32.500 0.002 0.000 0.743 12 K HN 1.196 nan 8.250 nan 0.000 0.445 13 S N 2.011 117.739 115.700 0.046 0.000 2.372 13 S HA -0.187 4.283 4.470 0.001 0.000 0.227 13 S C 2.466 177.175 174.600 0.183 0.000 1.044 13 S CA 1.800 60.117 58.200 0.195 0.000 1.050 13 S CB -0.967 62.407 63.200 0.291 0.000 0.901 13 S HN 0.606 nan 8.310 nan 0.000 0.447 14 A N 3.029 125.875 122.820 0.042 0.000 1.873 14 A HA -0.157 4.164 4.320 0.001 0.000 0.218 14 A C 2.191 179.728 177.584 -0.080 0.000 1.193 14 A CA 1.811 53.831 52.037 -0.030 0.000 0.629 14 A CB -0.966 17.889 19.000 -0.241 0.000 0.826 14 A HN 0.632 nan 8.150 nan 0.000 0.447 15 N N -1.013 117.525 118.700 -0.271 0.000 2.494 15 N HA -0.054 4.687 4.740 0.001 0.000 0.182 15 N C 1.864 177.271 175.510 -0.172 0.000 1.076 15 N CA 1.183 54.091 53.050 -0.237 0.000 0.908 15 N CB -0.086 38.212 38.487 -0.316 0.000 0.967 15 N HN 0.662 nan 8.380 nan 0.000 0.449 16 R N 0.397 120.768 120.500 -0.214 0.000 2.040 16 R HA 0.121 4.462 4.340 0.001 0.000 0.209 16 R C 0.724 176.810 176.300 -0.357 0.000 1.281 16 R CA 0.634 56.485 56.100 -0.415 0.000 1.064 16 R CB -1.213 28.615 30.300 -0.785 0.000 0.950 16 R HN 0.203 nan 8.270 nan 0.000 0.462 17 Y N 0.623 120.988 120.300 0.108 0.000 2.882 17 Y HA 0.423 4.973 4.550 0.001 0.000 0.361 17 Y C 0.820 176.688 175.900 -0.052 0.000 1.058 17 Y CA -0.696 57.471 58.100 0.112 0.000 1.575 17 Y CB -0.122 38.269 38.460 -0.114 0.000 1.383 17 Y HN 0.448 nan 8.280 nan 0.000 0.515 18 H N -2.263 117.054 119.070 0.411 0.000 5.144 18 H HA 0.154 4.711 4.556 0.001 0.000 0.091 18 H C 1.816 177.337 175.328 0.321 0.000 1.295 18 H CA -0.059 56.228 56.048 0.399 0.000 0.628 18 H CB -0.253 29.630 29.762 0.201 0.000 1.510 18 H HN 0.155 nan 8.280 nan 0.000 0.109 19 L N 1.335 122.743 121.223 0.308 0.000 2.040 19 L HA -0.223 4.118 4.340 0.001 0.000 0.228 19 L C -0.657 176.261 176.870 0.079 0.000 1.092 19 L CA 2.428 57.359 54.840 0.151 0.000 0.805 19 L CB -1.844 40.267 42.059 0.086 0.000 0.905 19 L HN 0.299 nan 8.230 nan 0.000 0.443 20 P HA -0.215 nan 4.420 nan 0.000 0.218 20 P C 1.050 178.209 177.300 -0.234 0.000 1.146 20 P CA 1.636 64.616 63.100 -0.199 0.000 0.820 20 P CB -0.082 31.402 31.700 -0.360 0.000 0.778 21 Y N -1.780 118.563 120.300 0.072 0.000 2.448 21 Y HA 0.068 4.619 4.550 0.001 0.000 0.289 21 Y C 2.133 178.087 175.900 0.091 0.000 1.114 21 Y CA 0.630 58.787 58.100 0.095 0.000 1.235 21 Y CB -0.821 37.773 38.460 0.223 0.000 1.045 21 Y HN -0.125 nan 8.280 nan 0.000 0.554 22 L N -0.274 121.085 121.223 0.226 0.000 2.341 22 L HA -0.020 4.320 4.340 0.001 0.000 0.214 22 L C 2.326 179.218 176.870 0.037 0.000 1.115 22 L CA 0.950 55.854 54.840 0.105 0.000 0.820 22 L CB -0.666 41.424 42.059 0.052 0.000 0.944 22 L HN 0.091 nan 8.230 nan 0.000 0.452 23 K N 0.069 120.483 120.400 0.023 0.000 2.665 23 K HA 0.016 4.336 4.320 0.001 0.000 0.196 23 K C 1.268 177.859 176.600 -0.015 0.000 1.021 23 K CA 1.311 57.593 56.287 -0.008 0.000 1.066 23 K CB -1.082 31.401 32.500 -0.027 0.000 0.849 23 K HN 0.372 nan 8.250 nan 0.000 0.500 24 T N -1.324 113.231 114.554 0.001 0.000 3.130 24 T HA 0.213 4.563 4.350 0.001 0.000 0.288 24 T C 0.024 174.722 174.700 -0.003 0.000 0.936 24 T CA -0.441 61.658 62.100 -0.002 0.000 0.897 24 T CB 0.317 69.188 68.868 0.005 0.000 1.178 24 T HN 0.323 nan 8.240 nan 0.000 0.543 25 R N 2.237 122.733 120.500 -0.006 0.000 2.297 25 R HA 0.526 4.867 4.340 0.001 0.000 0.308 25 R C 0.369 176.629 176.300 -0.067 0.000 1.029 25 R CA -0.311 55.764 56.100 -0.042 0.000 0.929 25 R CB 0.400 30.671 30.300 -0.048 0.000 1.046 25 R HN -0.006 nan 8.270 nan 0.000 0.461 26 N N 1.585 120.233 118.700 -0.086 0.000 2.428 26 N HA 0.044 4.785 4.740 0.001 0.000 0.181 26 N C 0.514 175.959 175.510 -0.108 0.000 1.028 26 N CA 0.705 53.709 53.050 -0.076 0.000 0.877 26 N CB -0.067 38.388 38.487 -0.054 0.000 1.064 26 N HN 0.568 nan 8.380 nan 0.000 0.434 27 N N 0.440 119.029 118.700 -0.185 0.000 2.417 27 N HA -0.086 4.654 4.740 0.001 0.000 0.187 27 N C 0.399 175.767 175.510 -0.237 0.000 1.027 27 N CA 0.721 53.616 53.050 -0.258 0.000 0.891 27 N CB -0.063 38.052 38.487 -0.620 0.000 0.956 27 N HN 0.263 nan 8.380 nan 0.000 0.442 28 I N 0.224 120.662 120.570 -0.220 0.000 2.460 28 I HA 0.770 4.941 4.170 0.001 0.000 0.298 28 I C 0.221 176.284 176.117 -0.090 0.000 0.989 28 I CA -0.924 60.287 61.300 -0.148 0.000 1.173 28 I CB 0.985 38.868 38.000 -0.194 0.000 1.338 28 I HN 0.115 nan 8.210 nan 0.000 0.456 29 K N 5.019 125.382 120.400 -0.062 0.000 2.695 29 K HA 0.898 5.219 4.320 0.001 0.000 0.255 29 K C -0.738 175.839 176.600 -0.037 0.000 1.016 29 K CA 0.169 56.431 56.287 -0.042 0.000 0.928 29 K CB 0.457 32.942 32.500 -0.025 0.000 1.235 29 K HN 2.568 nan 8.250 nan 0.000 0.467 30 V N -0.548 119.342 119.914 -0.040 0.000 3.489 30 V HA 0.912 5.033 4.120 0.001 0.000 0.297 30 V C 0.664 176.748 176.094 -0.016 0.000 1.071 30 V CA 0.373 62.655 62.300 -0.030 0.000 1.074 30 V CB 0.779 32.588 31.823 -0.023 0.000 1.188 30 V HN 1.929 nan 8.190 nan 0.000 0.458 31 K N 0.058 120.451 120.400 -0.012 0.000 2.713 31 K HA 0.757 5.078 4.320 0.001 0.000 0.323 31 K C 0.205 176.795 176.600 -0.017 0.000 1.293 31 K CA 1.060 57.338 56.287 -0.014 0.000 1.125 31 K CB -0.168 32.323 32.500 -0.014 0.000 1.399 31 K HN 3.181 nan 8.250 nan 0.000 0.438 32 T N -0.695 113.843 114.554 -0.026 0.000 14.042 32 T HA 0.596 4.947 4.350 0.001 0.000 0.414 32 T C 1.353 176.027 174.700 -0.043 0.000 1.471 32 T CA 2.826 64.907 62.100 -0.031 0.000 2.383 32 T CB -2.200 66.656 68.868 -0.019 0.000 2.711 32 T HN 2.911 nan 8.240 nan 0.000 0.174 33 I N 0.452 121.010 120.570 -0.020 0.000 8.654 33 I HA 0.418 4.589 4.170 0.001 0.000 0.126 33 I C 1.203 177.296 176.117 -0.040 0.000 1.837 33 I CA 0.810 62.106 61.300 -0.007 0.000 2.076 33 I CB -2.258 35.753 38.000 0.018 0.000 3.830 33 I HN 2.381 nan 8.210 nan 0.000 0.181 72 C N 0.910 120.200 119.300 -0.017 0.000 2.742 72 C HA 0.694 5.154 4.460 0.001 0.000 0.283 72 C C 1.637 176.644 174.990 0.028 0.000 1.451 72 C CA 0.162 59.187 59.018 0.010 0.000 1.785 72 C CB -1.165 26.578 27.740 0.004 0.000 2.664 72 C HN 0.709 nan 8.230 nan 0.000 0.544 73 T N 1.829 116.397 114.554 0.023 0.000 2.937 73 T HA 0.413 4.764 4.350 0.001 0.000 0.316 73 T C -0.736 173.976 174.700 0.020 0.000 1.079 73 T CA 0.201 62.314 62.100 0.021 0.000 1.131 73 T CB -0.402 68.474 68.868 0.014 0.000 1.000 73 T HN 0.421 nan 8.240 nan 0.000 0.549 74 P HA 0.397 nan 4.420 nan 0.000 0.269 74 P C 1.371 178.669 177.300 -0.003 0.000 1.185 74 P CA 0.792 63.896 63.100 0.006 0.000 0.769 74 P CB -0.090 31.606 31.700 -0.006 0.000 0.809 75 A N 1.011 123.825 122.820 -0.010 0.000 2.019 75 A HA 0.027 4.348 4.320 0.001 0.000 0.219 75 A C 2.279 179.826 177.584 -0.062 0.000 1.164 75 A CA 2.783 54.803 52.037 -0.028 0.000 0.644 75 A CB -1.707 17.275 19.000 -0.031 0.000 0.805 75 A HN 0.982 nan 8.150 nan 0.000 0.449 76 H N -1.505 117.527 119.070 -0.062 0.000 2.293 76 H HA 0.239 4.795 4.556 0.001 0.000 0.300 76 H C 1.561 176.858 175.328 -0.053 0.000 1.082 76 H CA 1.924 57.926 56.048 -0.076 0.000 1.308 76 H CB -0.983 28.740 29.762 -0.065 0.000 1.375 76 H HN 0.714 nan 8.280 nan 0.000 0.495 77 T N -1.224 113.314 114.554 -0.027 0.000 3.029 77 T HA 0.572 4.922 4.350 0.001 0.000 0.346 77 T C 0.497 175.199 174.700 0.003 0.000 1.211 77 T CA 0.681 62.778 62.100 -0.004 0.000 1.009 77 T CB -0.930 67.938 68.868 -0.001 0.000 1.084 77 T HN 1.117 nan 8.240 nan 0.000 0.536 78 H N 0.454 119.531 119.070 0.010 0.000 3.207 78 H HA 0.226 4.783 4.556 0.001 0.000 0.237 78 H C 1.681 177.005 175.328 -0.006 0.000 0.959 78 H CA 1.029 57.075 56.048 -0.003 0.000 1.091 78 H CB -0.430 29.321 29.762 -0.019 0.000 1.447 78 H HN 0.682 nan 8.280 nan 0.000 0.477 79 Y N 2.133 122.376 120.300 -0.096 0.000 2.049 79 Y HA -0.064 4.487 4.550 0.001 0.000 0.277 79 Y C 2.732 178.604 175.900 -0.047 0.000 1.143 79 Y CA 3.834 61.883 58.100 -0.085 0.000 1.115 79 Y CB -0.821 37.640 38.460 0.001 0.000 0.975 79 Y HN 0.521 nan 8.280 nan 0.000 0.487 80 E N 1.603 121.783 120.200 -0.032 0.000 2.068 80 E HA -0.201 4.149 4.350 0.001 0.000 0.207 80 E C 1.377 177.870 176.600 -0.177 0.000 1.032 80 E CA 2.016 58.342 56.400 -0.123 0.000 0.839 80 E CB -1.479 28.231 29.700 0.017 0.000 0.758 80 E HN 0.587 nan 8.360 nan 0.000 0.457 92 V N 3.625 123.600 119.914 0.102 0.000 2.628 92 V HA 0.615 4.736 4.120 0.001 0.000 0.306 92 V C -0.593 175.603 176.094 0.171 0.000 1.045 92 V CA -0.821 61.552 62.300 0.121 0.000 0.905 92 V CB 1.734 33.625 31.823 0.113 0.000 0.997 92 V HN 0.819 nan 8.190 nan 0.000 0.436 93 I N 4.328 125.004 120.570 0.177 0.000 2.697 93 I HA 0.267 4.437 4.170 0.001 0.000 0.279 93 I C -0.013 176.210 176.117 0.177 0.000 1.171 93 I CA -0.220 61.215 61.300 0.224 0.000 1.135 93 I CB 1.098 39.256 38.000 0.263 0.000 1.445 93 I HN 0.314 nan 8.210 nan 0.000 0.541 94 V N 4.395 124.451 119.914 0.235 0.000 2.686 94 V HA 0.171 4.291 4.120 0.001 0.000 0.295 94 V C 0.855 177.083 176.094 0.222 0.000 1.055 94 V CA -0.402 62.038 62.300 0.235 0.000 1.050 94 V CB 1.555 33.607 31.823 0.382 0.000 0.984 94 V HN 0.618 nan 8.190 nan 0.000 0.482 95 E N 2.891 123.185 120.200 0.156 0.000 2.322 95 E HA 0.307 4.657 4.350 0.001 0.000 0.257 95 E C -0.186 176.505 176.600 0.152 0.000 1.155 95 E CA -0.915 55.583 56.400 0.164 0.000 0.936 95 E CB 0.769 30.545 29.700 0.127 0.000 1.130 95 E HN 0.667 nan 8.360 nan 0.000 0.465 96 K N 2.157 122.620 120.400 0.106 0.000 2.205 96 K HA 0.353 4.673 4.320 0.001 0.000 0.279 96 K C -2.724 173.906 176.600 0.049 0.000 1.027 96 K CA -1.705 54.599 56.287 0.029 0.000 0.932 96 K CB 0.776 33.176 32.500 -0.166 0.000 1.032 96 K HN 0.129 nan 8.250 nan 0.000 0.466 97 P HA 0.134 nan 4.420 nan 0.000 0.278 97 P C 0.340 177.726 177.300 0.144 0.000 1.238 97 P CA -0.611 62.547 63.100 0.097 0.000 0.794 97 P CB 0.289 32.105 31.700 0.193 0.000 0.955 98 F N 1.983 121.947 119.950 0.024 0.000 2.069 98 F HA -0.109 4.418 4.527 0.001 0.000 0.298 98 F C 0.786 176.635 175.800 0.082 0.000 1.113 98 F CA 1.230 59.260 58.000 0.049 0.000 1.214 98 F CB -0.275 38.750 39.000 0.042 0.000 0.978 98 F HN 0.348 nan 8.300 nan 0.000 0.474 99 C N 0.314 119.525 119.300 -0.147 0.000 3.323 99 C HA 0.275 4.736 4.460 0.001 0.000 0.324 99 C C 0.922 175.895 174.990 -0.029 0.000 1.428 99 C CA -0.088 58.792 59.018 -0.231 0.000 1.368 99 C CB 0.513 28.016 27.740 -0.395 0.000 1.731 99 C HN 0.623 nan 8.230 nan 0.000 0.455 100 D N 1.128 121.470 120.400 -0.096 0.000 2.154 100 D HA 0.045 4.686 4.640 0.001 0.000 0.211 100 D C 0.688 176.941 176.300 -0.078 0.000 0.977 100 D CA 1.455 55.369 54.000 -0.143 0.000 0.869 100 D CB -0.783 39.838 40.800 -0.299 0.000 1.022 100 D HN 0.733 nan 8.370 nan 0.000 0.461 101 T N -1.965 112.494 114.554 -0.159 0.000 2.952 101 T HA 0.383 4.734 4.350 0.001 0.000 0.286 101 T C 1.204 175.933 174.700 0.049 0.000 1.024 101 T CA -0.442 61.613 62.100 -0.075 0.000 1.029 101 T CB 2.356 71.122 68.868 -0.171 0.000 1.094 101 T HN -0.046 nan 8.240 nan 0.000 0.515 102 V N 1.119 121.076 119.914 0.072 0.000 2.255 102 V HA -0.173 3.947 4.120 0.001 0.000 0.247 102 V C 2.397 178.574 176.094 0.139 0.000 1.051 102 V CA 2.294 64.660 62.300 0.110 0.000 1.018 102 V CB -0.945 30.934 31.823 0.093 0.000 0.641 102 V HN 0.990 nan 8.190 nan 0.000 0.445 103 E N -0.845 119.435 120.200 0.133 0.000 2.033 103 E HA -0.305 4.045 4.350 0.001 0.000 0.199 103 E C 2.119 178.817 176.600 0.162 0.000 1.011 103 E CA 1.948 58.429 56.400 0.136 0.000 0.815 103 E CB -0.397 29.376 29.700 0.123 0.000 0.755 103 E HN 0.769 nan 8.360 nan 0.000 0.451 104 H N 0.162 119.228 119.070 -0.006 0.000 2.426 104 H HA -0.103 4.454 4.556 0.001 0.000 0.298 104 H C 1.880 177.323 175.328 0.192 0.000 1.107 104 H CA 1.374 57.438 56.048 0.026 0.000 1.298 104 H CB -0.336 29.248 29.762 -0.297 0.000 1.377 104 H HN 0.256 nan 8.280 nan 0.000 0.519 105 A N 0.991 123.968 122.820 0.261 0.000 1.855 105 A HA -0.166 4.154 4.320 0.001 0.000 0.215 105 A C 2.172 179.963 177.584 0.344 0.000 1.191 105 A CA 1.544 53.775 52.037 0.324 0.000 0.613 105 A CB -0.254 18.975 19.000 0.381 0.000 0.829 105 A HN 0.349 nan 8.150 nan 0.000 0.442 106 K N -0.486 120.056 120.400 0.236 0.000 2.001 106 K HA -0.238 4.082 4.320 0.001 0.000 0.214 106 K C 2.138 178.833 176.600 0.158 0.000 1.050 106 K CA 1.779 58.171 56.287 0.176 0.000 0.934 106 K CB -0.255 32.321 32.500 0.127 0.000 0.718 106 K HN 0.523 nan 8.250 nan 0.000 0.443 107 E N 1.575 121.858 120.200 0.138 0.000 2.048 107 E HA -0.230 4.120 4.350 0.001 0.000 0.202 107 E C 1.840 178.505 176.600 0.110 0.000 1.021 107 E CA 1.293 57.757 56.400 0.106 0.000 0.825 107 E CB -0.417 29.337 29.700 0.090 0.000 0.756 107 E HN 0.146 nan 8.360 nan 0.000 0.454 108 L N -0.464 120.848 121.223 0.149 0.000 2.351 108 L HA -0.099 4.241 4.340 0.001 0.000 0.220 108 L C 2.409 179.374 176.870 0.158 0.000 1.127 108 L CA 2.140 57.024 54.840 0.074 0.000 0.786 108 L CB -0.530 41.540 42.059 0.018 0.000 0.914 108 L HN 0.414 nan 8.230 nan 0.000 0.443 109 L N -3.328 118.020 121.223 0.208 0.000 2.316 109 L HA 0.408 4.749 4.340 0.001 0.000 0.207 109 L C 2.580 179.511 176.870 0.101 0.000 1.070 109 L CA 1.202 56.149 54.840 0.178 0.000 0.820 109 L CB -1.834 40.334 42.059 0.182 0.000 0.992 109 L HN 0.297 nan 8.230 nan 0.000 0.466 110 A N -0.009 122.865 122.820 0.089 0.000 1.898 110 A HA 0.160 4.481 4.320 0.001 0.000 0.216 110 A C 2.550 180.161 177.584 0.045 0.000 1.181 110 A CA 2.667 54.740 52.037 0.060 0.000 0.620 110 A CB -1.086 17.948 19.000 0.057 0.000 0.819 110 A HN 1.465 nan 8.150 nan 0.000 0.442 111 L N -0.741 120.506 121.223 0.040 0.000 2.187 111 L HA 0.085 4.425 4.340 0.001 0.000 0.213 111 L C 2.554 179.438 176.870 0.022 0.000 1.100 111 L CA 2.581 57.434 54.840 0.021 0.000 0.765 111 L CB -2.166 39.895 42.059 0.003 0.000 0.904 111 L HN 0.570 nan 8.230 nan 0.000 0.437 112 G N -1.280 107.542 108.800 0.036 0.000 2.551 112 G HA2 0.123 4.084 3.960 0.001 0.000 0.216 112 G HA3 0.123 4.084 3.960 0.001 0.000 0.216 112 G C 1.734 176.654 174.900 0.032 0.000 1.137 112 G CA 0.925 46.048 45.100 0.037 0.000 0.798 112 G HN 0.848 nan 8.290 nan 0.000 0.536 113 R N -0.055 120.465 120.500 0.033 0.000 2.320 113 R HA 0.551 4.892 4.340 0.001 0.000 0.211 113 R C 1.839 178.151 176.300 0.020 0.000 0.931 113 R CA 1.568 57.684 56.100 0.026 0.000 1.071 113 R CB -1.197 29.120 30.300 0.028 0.000 1.025 113 R HN 0.563 nan 8.270 nan 0.000 0.495 114 E N -0.161 120.050 120.200 0.019 0.000 2.134 114 E HA 0.129 4.480 4.350 0.001 0.000 0.194 114 E C 2.372 178.978 176.600 0.011 0.000 0.937 114 E CA 0.914 57.322 56.400 0.014 0.000 0.874 114 E CB -0.797 28.910 29.700 0.012 0.000 0.853 114 E HN 0.632 nan 8.360 nan 0.000 0.471 115 K N -0.030 120.377 120.400 0.011 0.000 2.519 115 K HA 0.287 4.608 4.320 0.001 0.000 0.196 115 K C 1.901 178.507 176.600 0.010 0.000 1.041 115 K CA 1.316 57.608 56.287 0.009 0.000 0.954 115 K CB -1.154 31.351 32.500 0.008 0.000 0.774 115 K HN 1.685 nan 8.250 nan 0.000 0.480 116 G N -2.449 106.358 108.800 0.012 0.000 2.182 116 G HA2 0.198 4.158 3.960 0.001 0.000 0.248 116 G HA3 0.198 4.158 3.960 0.001 0.000 0.248 116 G C 0.291 175.198 174.900 0.012 0.000 1.042 116 G CA 0.680 45.786 45.100 0.011 0.000 0.775 116 G HN 1.547 nan 8.290 nan 0.000 0.501 117 V N -0.958 118.967 119.914 0.018 0.000 3.019 117 V HA 0.892 5.012 4.120 0.001 0.000 0.317 117 V C 0.790 176.902 176.094 0.030 0.000 1.094 117 V CA -0.715 61.599 62.300 0.023 0.000 1.000 117 V CB 2.109 33.949 31.823 0.028 0.000 1.060 117 V HN 1.531 nan 8.190 nan 0.000 0.443 118 V N 1.104 121.039 119.914 0.035 0.000 2.432 118 V HA 0.772 4.893 4.120 0.001 0.000 0.275 118 V C -0.184 175.948 176.094 0.064 0.000 1.043 118 V CA -0.901 61.423 62.300 0.040 0.000 0.925 118 V CB 0.726 32.569 31.823 0.034 0.000 0.985 118 V HN 0.783 nan 8.190 nan 0.000 0.466 119 V N 7.288 127.240 119.914 0.062 0.000 2.349 119 V HA 0.606 4.726 4.120 0.001 0.000 0.284 119 V C -0.074 176.048 176.094 0.046 0.000 1.014 119 V CA -0.276 62.077 62.300 0.089 0.000 0.826 119 V CB 1.070 32.961 31.823 0.114 0.000 1.009 119 V HN 1.094 nan 8.190 nan 0.000 0.431 120 M N 5.513 125.159 119.600 0.078 0.000 2.326 120 M HA 0.771 5.252 4.480 0.001 0.000 0.292 120 M C -3.063 173.300 176.300 0.105 0.000 1.081 120 M CA -1.813 53.508 55.300 0.035 0.000 0.919 120 M CB 2.924 35.575 32.600 0.085 0.000 1.634 120 M HN 0.251 nan 8.290 nan 0.000 0.451 121 P HA 0.005 nan 4.420 nan 0.000 0.272 121 P C -1.539 175.870 177.300 0.182 0.000 1.223 121 P CA 0.120 63.242 63.100 0.037 0.000 0.784 121 P CB 0.439 32.024 31.700 -0.192 0.000 0.923 122 Y N 2.635 122.893 120.300 -0.070 0.000 2.627 122 Y HA 0.080 4.630 4.550 0.001 0.000 0.347 122 Y C 0.397 176.073 175.900 -0.373 0.000 1.099 122 Y CA 0.146 57.967 58.100 -0.465 0.000 1.408 122 Y CB -0.073 38.130 38.460 -0.427 0.000 1.247 122 Y HN 0.201 nan 8.280 nan 0.000 0.506 123 Q N 5.405 124.940 119.800 -0.442 0.000 2.834 123 Q HA 0.068 4.409 4.340 0.001 0.000 0.271 123 Q C 0.785 176.549 176.000 -0.394 0.000 1.196 123 Q CA -0.237 55.363 55.803 -0.339 0.000 1.063 123 Q CB 0.060 28.702 28.738 -0.160 0.000 1.265 123 Q HN 0.823 nan 8.270 nan 0.000 0.526 124 N N 0.456 118.695 118.700 -0.768 0.000 2.381 124 N HA -0.161 4.579 4.740 0.001 0.000 0.182 124 N C 0.943 176.452 175.510 -0.002 0.000 1.025 124 N CA 0.611 53.397 53.050 -0.441 0.000 0.888 124 N CB 0.076 38.052 38.487 -0.852 0.000 0.965 124 N HN 0.237 nan 8.380 nan 0.000 0.438 125 R N 0.355 120.792 120.500 -0.106 0.000 2.328 125 R HA 0.198 4.539 4.340 0.001 0.000 0.200 125 R C 1.230 177.438 176.300 -0.153 0.000 0.983 125 R CA 0.010 56.112 56.100 0.005 0.000 1.062 125 R CB 0.015 30.273 30.300 -0.070 0.000 0.956 125 R HN 0.259 nan 8.270 nan 0.000 0.479 126 R N -0.271 119.984 120.500 -0.408 0.000 2.328 126 R HA 0.000 4.341 4.340 0.001 0.000 0.200 126 R C -0.130 175.723 176.300 -0.746 0.000 0.983 126 R CA 0.597 56.240 56.100 -0.762 0.000 1.062 126 R CB 0.311 30.053 30.300 -0.931 0.000 0.956 126 R HN 0.117 nan 8.270 nan 0.000 0.479 127 F N -0.340 119.687 119.950 0.129 0.000 2.815 127 F HA 0.258 4.786 4.527 0.001 0.000 0.335 127 F C 0.021 175.846 175.800 0.040 0.000 1.179 127 F CA -1.168 56.897 58.000 0.108 0.000 1.204 127 F CB 0.352 39.385 39.000 0.055 0.000 1.050 127 F HN -0.241 nan 8.300 nan 0.000 0.510 128 D N 0.302 120.834 120.400 0.220 0.000 2.345 128 D HA 0.183 4.823 4.640 0.001 0.000 0.247 128 D C 1.427 177.806 176.300 0.132 0.000 1.108 128 D CA 0.403 54.495 54.000 0.154 0.000 0.894 128 D CB 1.993 42.932 40.800 0.231 0.000 1.203 128 D HN 0.353 nan 8.370 nan 0.000 0.430 129 G N 2.428 111.263 108.800 0.058 0.000 2.459 129 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 129 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 129 G C 1.072 176.002 174.900 0.050 0.000 1.183 129 G CA 0.967 46.093 45.100 0.043 0.000 0.776 129 G HN 0.612 nan 8.290 nan 0.000 0.552 130 D N 0.875 121.341 120.400 0.110 0.000 2.133 130 D HA -0.245 4.396 4.640 0.001 0.000 0.192 130 D C 2.183 178.422 176.300 -0.101 0.000 1.001 130 D CA 1.339 55.415 54.000 0.126 0.000 0.844 130 D CB -0.855 40.139 40.800 0.322 0.000 0.944 130 D HN 0.392 nan 8.370 nan 0.000 0.447 131 F N 1.561 121.418 119.950 -0.155 0.000 2.171 131 F HA -0.035 4.493 4.527 0.001 0.000 0.300 131 F C 2.282 177.894 175.800 -0.313 0.000 1.090 131 F CA 0.806 58.544 58.000 -0.437 0.000 1.293 131 F CB -0.279 38.639 39.000 -0.138 0.000 1.013 131 F HN -0.146 nan 8.300 nan 0.000 0.486 132 L N -0.003 120.972 121.223 -0.415 0.000 2.083 132 L HA -0.179 4.161 4.340 0.001 0.000 0.209 132 L C 2.850 179.459 176.870 -0.435 0.000 1.083 132 L CA 1.031 55.607 54.840 -0.440 0.000 0.752 132 L CB -1.288 40.698 42.059 -0.121 0.000 0.899 132 L HN 0.281 nan 8.230 nan 0.000 0.433 133 A N 0.324 122.967 122.820 -0.294 0.000 1.865 133 A HA -0.225 4.095 4.320 0.001 0.000 0.217 133 A C 2.334 179.704 177.584 -0.356 0.000 1.191 133 A CA 2.239 54.155 52.037 -0.202 0.000 0.623 133 A CB -1.085 17.955 19.000 0.067 0.000 0.826 133 A HN 0.328 nan 8.150 nan 0.000 0.444 134 V N -1.049 118.627 119.914 -0.396 0.000 2.913 134 V HA -0.134 3.986 4.120 0.001 0.000 0.260 134 V C 2.031 177.799 176.094 -0.543 0.000 1.098 134 V CA 2.568 64.616 62.300 -0.421 0.000 1.121 134 V CB -0.690 30.901 31.823 -0.385 0.000 0.714 134 V HN 0.595 nan 8.190 nan 0.000 0.487 135 K N 0.038 120.002 120.400 -0.727 0.000 2.007 135 K HA -0.201 4.119 4.320 0.001 0.000 0.206 135 K C 2.419 178.761 176.600 -0.430 0.000 1.047 135 K CA 1.713 57.609 56.287 -0.652 0.000 0.937 135 K CB -0.323 31.691 32.500 -0.811 0.000 0.718 135 K HN 0.656 nan 8.250 nan 0.000 0.438 136 Q N 0.476 120.044 119.800 -0.387 0.000 2.061 136 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 136 Q C 1.915 177.736 176.000 -0.297 0.000 0.984 136 Q CA 1.930 57.563 55.803 -0.283 0.000 0.846 136 Q CB 0.044 28.640 28.738 -0.237 0.000 0.902 136 Q HN 0.211 nan 8.270 nan 0.000 0.421 137 V N 0.017 119.674 119.914 -0.429 0.000 2.307 137 V HA -0.233 3.888 4.120 0.001 0.000 0.245 137 V C 2.367 178.147 176.094 -0.524 0.000 1.045 137 V CA 1.521 63.491 62.300 -0.551 0.000 1.024 137 V CB -0.424 30.848 31.823 -0.919 0.000 0.651 137 V HN 0.267 nan 8.190 nan 0.000 0.449 138 V N -0.010 119.654 119.914 -0.416 0.000 2.343 138 V HA -0.280 3.840 4.120 0.001 0.000 0.247 138 V C 2.406 178.342 176.094 -0.263 0.000 1.051 138 V CA 2.120 64.236 62.300 -0.308 0.000 1.036 138 V CB -0.742 30.948 31.823 -0.221 0.000 0.654 138 V HN 0.624 nan 8.190 nan 0.000 0.451 139 E N -0.063 119.986 120.200 -0.252 0.000 2.058 139 E HA -0.282 4.068 4.350 0.001 0.000 0.194 139 E C 2.326 178.841 176.600 -0.143 0.000 0.997 139 E CA 1.522 57.809 56.400 -0.187 0.000 0.801 139 E CB -0.238 29.360 29.700 -0.170 0.000 0.746 139 E HN 0.680 nan 8.360 nan 0.000 0.450 140 Q N -0.512 119.208 119.800 -0.134 0.000 2.234 140 Q HA -0.105 4.235 4.340 0.001 0.000 0.206 140 Q C 1.442 177.415 176.000 -0.045 0.000 0.980 140 Q CA 0.844 56.624 55.803 -0.039 0.000 0.869 140 Q CB -0.070 28.724 28.738 0.093 0.000 0.912 140 Q HN 0.477 nan 8.270 nan 0.000 0.436 141 G N 1.214 109.899 108.800 -0.192 0.000 2.203 141 G HA2 -0.306 3.654 3.960 0.001 0.000 0.263 141 G HA3 -0.306 3.654 3.960 0.001 0.000 0.263 141 G C 0.427 175.225 174.900 -0.170 0.000 1.012 141 G CA 0.621 45.603 45.100 -0.197 0.000 0.749 141 G HN 0.534 nan 8.290 nan 0.000 0.512 142 F N -1.263 118.552 119.950 -0.225 0.000 2.502 142 F HA 0.340 4.868 4.527 0.001 0.000 0.298 142 F C 1.988 177.646 175.800 -0.235 0.000 1.111 142 F CA 0.539 58.376 58.000 -0.272 0.000 1.445 142 F CB -0.388 38.305 39.000 -0.512 0.000 1.081 142 F HN 0.200 nan 8.300 nan 0.000 0.558 143 L N 0.787 121.693 121.223 -0.528 0.000 2.650 143 L HA 0.288 4.628 4.340 0.001 0.000 0.235 143 L C 1.634 178.447 176.870 -0.096 0.000 1.149 143 L CA 0.331 55.012 54.840 -0.265 0.000 0.887 143 L CB -1.361 40.492 42.059 -0.345 0.000 1.021 143 L HN 0.546 nan 8.230 nan 0.000 0.441 144 G N 0.642 109.391 108.800 -0.084 0.000 2.552 144 G HA2 -0.266 3.695 3.960 0.001 0.000 0.265 144 G HA3 -0.266 3.695 3.960 0.001 0.000 0.265 144 G C -0.414 174.463 174.900 -0.037 0.000 1.234 144 G CA -0.331 44.749 45.100 -0.034 0.000 0.944 144 G HN 0.287 nan 8.290 nan 0.000 0.568 145 D N 1.347 121.739 120.400 -0.012 0.000 2.343 145 D HA 0.364 5.004 4.640 0.001 0.000 0.255 145 D C 0.980 177.271 176.300 -0.015 0.000 1.187 145 D CA -0.172 53.822 54.000 -0.010 0.000 0.875 145 D CB 0.645 41.445 40.800 -0.000 0.000 1.136 145 D HN 0.350 nan 8.370 nan 0.000 0.469 146 I N 3.871 124.423 120.570 -0.030 0.000 2.598 146 I HA -0.083 4.088 4.170 0.001 0.000 0.284 146 I C 1.591 177.660 176.117 -0.081 0.000 1.140 146 I CA 0.131 61.395 61.300 -0.060 0.000 1.420 146 I CB 0.425 38.360 38.000 -0.109 0.000 1.387 146 I HN 0.420 nan 8.210 nan 0.000 0.553 147 I N 2.981 123.528 120.570 -0.038 0.000 4.139 147 I HA 0.386 4.556 4.170 0.001 0.000 0.335 147 I C 0.144 176.234 176.117 -0.045 0.000 1.327 147 I CA 0.426 61.706 61.300 -0.033 0.000 1.112 147 I CB 0.283 38.289 38.000 0.010 0.000 1.058 147 I HN 0.756 nan 8.210 nan 0.000 0.396 148 E N 1.398 121.570 120.200 -0.046 0.000 2.472 148 E HA 0.540 4.890 4.350 0.001 0.000 0.290 148 E C -1.883 174.680 176.600 -0.062 0.000 1.059 148 E CA -0.623 55.746 56.400 -0.051 0.000 0.861 148 E CB 2.228 31.950 29.700 0.036 0.000 1.213 148 E HN 0.310 nan 8.360 nan 0.000 0.425 149 I N 0.891 121.408 120.570 -0.089 0.000 2.692 149 I HA 0.570 4.740 4.170 0.001 0.000 0.293 149 I C -1.818 174.280 176.117 -0.032 0.000 1.200 149 I CA -0.218 61.052 61.300 -0.050 0.000 1.036 149 I CB 2.114 40.113 38.000 -0.002 0.000 1.258 149 I HN 0.525 nan 8.210 nan 0.000 0.421 150 E N 4.169 124.358 120.200 -0.019 0.000 2.187 150 E HA 0.587 4.937 4.350 0.001 0.000 0.268 150 E C -1.564 174.983 176.600 -0.090 0.000 0.896 150 E CA -0.711 55.656 56.400 -0.055 0.000 0.766 150 E CB 1.657 31.345 29.700 -0.021 0.000 1.142 150 E HN 0.681 nan 8.360 nan 0.000 0.408 151 S N 3.433 119.006 115.700 -0.212 0.000 2.498 151 S HA 0.379 4.849 4.470 0.001 0.000 0.317 151 S C -1.463 172.850 174.600 -0.477 0.000 1.090 151 S CA -0.559 57.372 58.200 -0.449 0.000 1.089 151 S CB 0.453 63.453 63.200 -0.333 0.000 0.997 151 S HN 0.562 nan 8.310 nan 0.000 0.470 152 H N 3.081 121.827 119.070 -0.540 0.000 2.492 152 H HA 0.630 5.187 4.556 0.001 0.000 0.345 152 H C -0.411 174.673 175.328 -0.407 0.000 1.136 152 H CA -0.512 55.263 56.048 -0.455 0.000 1.202 152 H CB 1.348 30.857 29.762 -0.421 0.000 1.524 152 H HN 0.518 nan 8.280 nan 0.000 0.506 153 I N 4.000 124.390 120.570 -0.300 0.000 2.603 153 I HA 0.156 4.327 4.170 0.001 0.000 0.276 153 I C -1.210 174.628 176.117 -0.465 0.000 1.133 153 I CA -0.363 60.735 61.300 -0.337 0.000 1.070 153 I CB 0.821 38.676 38.000 -0.242 0.000 1.215 153 I HN 0.568 nan 8.210 nan 0.000 0.487 154 D N 4.591 124.703 120.400 -0.480 0.000 2.533 154 D HA 0.667 5.307 4.640 0.001 0.000 0.247 154 D C -1.130 174.768 176.300 -0.668 0.000 1.056 154 D CA -0.316 53.410 54.000 -0.456 0.000 1.054 154 D CB 2.602 43.347 40.800 -0.091 0.000 1.400 154 D HN 0.138 nan 8.370 nan 0.000 0.533 155 Y N -0.949 119.324 120.300 -0.046 0.000 2.744 155 Y HA 0.449 4.999 4.550 0.001 0.000 0.330 155 Y C -1.118 174.896 175.900 0.191 0.000 1.263 155 Y CA -1.170 56.960 58.100 0.050 0.000 1.065 155 Y CB 1.409 39.875 38.460 0.010 0.000 1.306 155 Y HN 0.226 nan 8.280 nan 0.000 0.459 156 F N 2.146 122.245 119.950 0.248 0.000 2.564 156 F HA 0.558 5.086 4.527 0.001 0.000 0.361 156 F C -0.677 175.223 175.800 0.167 0.000 1.161 156 F CA -0.942 57.161 58.000 0.171 0.000 1.198 156 F CB 0.363 39.431 39.000 0.113 0.000 1.424 156 F HN 0.369 nan 8.300 nan 0.000 0.517 157 R N 4.379 124.801 120.500 -0.129 0.000 2.681 157 R HA 0.290 4.630 4.340 0.001 0.000 0.277 157 R C -2.729 173.454 176.300 -0.195 0.000 1.563 157 R CA -1.626 54.392 56.100 -0.136 0.000 1.673 157 R CB 0.690 31.011 30.300 0.036 0.000 1.258 157 R HN 0.281 nan 8.270 nan 0.000 0.650 158 P HA 0.023 nan 4.420 nan 0.000 0.269 158 P C 0.839 178.043 177.300 -0.160 0.000 1.209 158 P CA 0.694 63.637 63.100 -0.261 0.000 0.776 158 P CB 0.862 32.353 31.700 -0.348 0.000 0.876 159 G N 1.508 110.240 108.800 -0.114 0.000 2.175 159 G HA2 -0.346 3.615 3.960 0.001 0.000 0.265 159 G HA3 -0.346 3.615 3.960 0.001 0.000 0.265 159 G C 1.426 176.256 174.900 -0.117 0.000 0.979 159 G CA 0.760 45.796 45.100 -0.106 0.000 0.663 159 G HN 0.566 nan 8.290 nan 0.000 0.533 160 S N -0.722 114.908 115.700 -0.117 0.000 2.349 160 S HA 0.120 4.591 4.470 0.001 0.000 0.216 160 S C 1.159 175.690 174.600 -0.115 0.000 1.033 160 S CA 1.339 59.477 58.200 -0.103 0.000 1.021 160 S CB -0.110 63.020 63.200 -0.116 0.000 0.968 160 S HN 0.522 nan 8.310 nan 0.000 0.426 161 I N 1.659 122.138 120.570 -0.152 0.000 2.315 161 I HA 0.278 4.449 4.170 0.001 0.000 0.291 161 I C 0.747 176.691 176.117 -0.287 0.000 1.006 161 I CA 0.202 61.415 61.300 -0.145 0.000 1.265 161 I CB 1.753 39.715 38.000 -0.063 0.000 1.387 161 I HN 0.360 nan 8.210 nan 0.000 0.475 162 T N 0.166 114.328 114.554 -0.652 0.000 3.328 162 T HA 0.310 4.660 4.350 0.001 0.000 0.305 162 T C 0.009 174.486 174.700 -0.373 0.000 0.939 162 T CA -0.419 61.431 62.100 -0.416 0.000 0.950 162 T CB -0.628 68.043 68.868 -0.329 0.000 1.182 162 T HN 0.505 nan 8.240 nan 0.000 0.545 163 H N 0.071 119.130 119.070 -0.018 0.000 2.676 163 H HA 0.840 5.397 4.556 0.001 0.000 0.352 163 H C -0.320 175.003 175.328 -0.009 0.000 1.193 163 H CA -1.265 54.775 56.048 -0.014 0.000 1.243 163 H CB 0.824 30.575 29.762 -0.018 0.000 1.751 163 H HN 0.310 nan 8.280 nan 0.000 0.567 164 E N 0.181 120.465 120.200 0.139 0.000 2.212 164 E HA 0.695 5.045 4.350 0.001 0.000 0.270 164 E C -1.243 175.376 176.600 0.032 0.000 0.956 164 E CA -1.051 55.390 56.400 0.068 0.000 0.825 164 E CB 1.174 30.896 29.700 0.036 0.000 1.167 164 E HN 0.850 nan 8.360 nan 0.000 0.400 165 A N 3.254 126.075 122.820 0.001 0.000 2.515 165 A HA 0.460 4.781 4.320 0.001 0.000 0.292 165 A C -2.749 174.787 177.584 -0.081 0.000 1.065 165 A CA -1.130 50.881 52.037 -0.042 0.000 0.641 165 A CB 0.857 19.827 19.000 -0.051 0.000 1.306 165 A HN 0.584 nan 8.150 nan 0.000 0.441 166 P HA 0.126 nan 4.420 nan 0.000 0.268 166 P C 0.435 177.573 177.300 -0.270 0.000 1.205 166 P CA -0.067 62.913 63.100 -0.200 0.000 0.771 166 P CB 0.695 32.273 31.700 -0.203 0.000 0.858 167 K N 1.993 122.137 120.400 -0.426 0.000 2.160 167 K HA -0.224 4.097 4.320 0.001 0.000 0.206 167 K C 1.036 177.261 176.600 -0.624 0.000 1.047 167 K CA 1.643 57.567 56.287 -0.605 0.000 0.930 167 K CB -0.453 31.292 32.500 -1.258 0.000 0.720 167 K HN 0.257 nan 8.250 nan 0.000 0.450 168 E N 1.670 121.407 120.200 -0.772 0.000 2.209 168 E HA -0.155 4.195 4.350 0.001 0.000 0.196 168 E C 0.638 177.059 176.600 -0.297 0.000 0.993 168 E CA 1.486 57.374 56.400 -0.854 0.000 0.819 168 E CB -0.083 29.274 29.700 -0.573 0.000 0.745 168 E HN 0.688 nan 8.360 nan 0.000 0.477 169 E N -0.078 120.022 120.200 -0.166 0.000 2.511 169 E HA 0.344 4.694 4.350 0.001 0.000 0.214 169 E C 0.338 176.975 176.600 0.061 0.000 1.062 169 E CA -0.302 56.081 56.400 -0.028 0.000 1.213 169 E CB 0.601 30.270 29.700 -0.052 0.000 1.214 169 E HN 0.062 nan 8.360 nan 0.000 0.441 170 G N 0.071 108.961 108.800 0.150 0.000 2.471 170 G HA2 0.216 4.176 3.960 0.001 0.000 0.332 170 G HA3 0.216 4.176 3.960 0.001 0.000 0.332 170 G C 0.609 175.722 174.900 0.355 0.000 1.176 170 G CA -0.631 44.627 45.100 0.264 0.000 0.949 170 G HN 0.053 nan 8.290 nan 0.000 0.488 171 S N -0.148 115.799 115.700 0.412 0.000 2.365 171 S HA -0.201 4.270 4.470 0.001 0.000 0.225 171 S C 1.931 176.871 174.600 0.566 0.000 1.039 171 S CA 1.595 60.106 58.200 0.519 0.000 1.033 171 S CB -0.403 63.160 63.200 0.605 0.000 0.887 171 S HN 0.512 nan 8.310 nan 0.000 0.447 172 F N 0.940 121.063 119.950 0.289 0.000 2.126 172 F HA -0.125 4.402 4.527 0.001 0.000 0.299 172 F C 1.956 177.652 175.800 -0.173 0.000 1.096 172 F CA 1.022 58.847 58.000 -0.292 0.000 1.255 172 F CB -0.776 38.033 39.000 -0.318 0.000 0.997 172 F HN 0.214 nan 8.300 nan 0.000 0.479 173 Y N -0.087 120.210 120.300 -0.005 0.000 2.243 173 Y HA -0.122 4.428 4.550 0.001 0.000 0.293 173 Y C 2.721 178.576 175.900 -0.075 0.000 1.124 173 Y CA 1.729 59.758 58.100 -0.118 0.000 1.159 173 Y CB -0.595 37.851 38.460 -0.024 0.000 1.008 173 Y HN 0.100 nan 8.280 nan 0.000 0.527 174 S N -1.565 114.256 115.700 0.201 0.000 2.634 174 S HA 0.194 4.665 4.470 0.001 0.000 0.221 174 S C 0.941 175.669 174.600 0.214 0.000 0.952 174 S CA 0.223 58.524 58.200 0.168 0.000 0.930 174 S CB -0.154 63.155 63.200 0.182 0.000 0.780 174 S HN 0.418 nan 8.310 nan 0.000 0.498 175 L N -0.979 120.371 121.223 0.212 0.000 2.627 175 L HA 0.345 4.685 4.340 0.001 0.000 0.253 175 L C 2.387 179.388 176.870 0.218 0.000 1.042 175 L CA 0.470 55.492 54.840 0.304 0.000 1.110 175 L CB -0.811 41.490 42.059 0.403 0.000 2.151 175 L HN 0.361 nan 8.230 nan 0.000 0.539 176 G N 0.922 109.758 108.800 0.061 0.000 2.442 176 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 176 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 176 G C 1.366 176.100 174.900 -0.277 0.000 1.141 176 G CA 1.171 46.123 45.100 -0.246 0.000 0.763 176 G HN 0.203 nan 8.290 nan 0.000 0.554 177 I N 0.257 120.618 120.570 -0.349 0.000 2.335 177 I HA -0.155 4.016 4.170 0.001 0.000 0.251 177 I C 2.391 178.341 176.117 -0.278 0.000 1.129 177 I CA 1.105 62.194 61.300 -0.352 0.000 1.402 177 I CB -0.329 37.450 38.000 -0.370 0.000 1.069 177 I HN 0.215 nan 8.210 nan 0.000 0.424 178 H N -0.362 118.636 119.070 -0.120 0.000 2.363 178 H HA -0.045 4.512 4.556 0.001 0.000 0.301 178 H C 2.244 177.503 175.328 -0.115 0.000 1.074 178 H CA 2.162 58.135 56.048 -0.126 0.000 1.354 178 H CB -0.627 29.076 29.762 -0.099 0.000 1.397 178 H HN 0.462 nan 8.280 nan 0.000 0.516 179 T N -1.820 112.775 114.554 0.068 0.000 3.014 179 T HA -0.042 4.309 4.350 0.001 0.000 0.263 179 T C 2.068 176.779 174.700 0.019 0.000 1.078 179 T CA 0.669 62.794 62.100 0.042 0.000 1.135 179 T CB -0.106 68.784 68.868 0.038 0.000 0.895 179 T HN 0.171 nan 8.240 nan 0.000 0.480 180 M N 1.390 120.975 119.600 -0.025 0.000 2.156 180 M HA -0.024 4.457 4.480 0.001 0.000 0.264 180 M C 2.071 178.341 176.300 -0.051 0.000 1.067 180 M CA 2.259 57.541 55.300 -0.031 0.000 1.131 180 M CB -0.377 32.158 32.600 -0.108 0.000 1.368 180 M HN 0.255 nan 8.290 nan 0.000 0.416 181 D N 0.344 120.675 120.400 -0.116 0.000 2.103 181 D HA -0.257 4.383 4.640 0.001 0.000 0.190 181 D C 2.051 178.247 176.300 -0.173 0.000 0.997 181 D CA 2.444 56.357 54.000 -0.144 0.000 0.833 181 D CB -0.144 40.541 40.800 -0.192 0.000 0.961 181 D HN 0.524 nan 8.370 nan 0.000 0.447 182 R N -0.301 120.026 120.500 -0.289 0.000 2.120 182 R HA -0.098 4.242 4.340 0.001 0.000 0.234 182 R C 2.108 178.316 176.300 -0.154 0.000 1.123 182 R CA 1.130 56.913 56.100 -0.527 0.000 0.975 182 R CB -0.523 28.997 30.300 -1.300 0.000 0.866 182 R HN 0.269 nan 8.270 nan 0.000 0.446 183 M N 0.513 120.139 119.600 0.044 0.000 2.254 183 M HA -0.018 4.463 4.480 0.001 0.000 0.265 183 M C 2.088 178.517 176.300 0.215 0.000 1.066 183 M CA 0.936 56.382 55.300 0.243 0.000 1.123 183 M CB -0.539 32.216 32.600 0.257 0.000 1.388 183 M HN 0.118 nan 8.290 nan 0.000 0.425 184 I N 0.438 121.077 120.570 0.115 0.000 2.353 184 I HA -0.176 3.995 4.170 0.001 0.000 0.248 184 I C 2.166 178.313 176.117 0.051 0.000 1.119 184 I CA 1.142 62.516 61.300 0.123 0.000 1.417 184 I CB -0.290 37.745 38.000 0.058 0.000 1.078 184 I HN 0.266 nan 8.210 nan 0.000 0.421 185 S N -0.959 114.724 115.700 -0.027 0.000 2.754 185 S HA 0.059 4.530 4.470 0.001 0.000 0.223 185 S C 1.223 175.772 174.600 -0.085 0.000 0.951 185 S CA 0.228 58.390 58.200 -0.062 0.000 0.954 185 S CB -0.101 63.034 63.200 -0.109 0.000 0.780 185 S HN 0.313 nan 8.310 nan 0.000 0.509 186 L N -1.763 119.380 121.223 -0.133 0.000 3.066 186 L HA 0.562 4.902 4.340 0.001 0.000 0.272 186 L C 0.386 176.855 176.870 -0.669 0.000 1.101 186 L CA 0.704 55.308 54.840 -0.392 0.000 1.022 186 L CB 0.290 42.079 42.059 -0.450 0.000 1.600 186 L HN 0.315 nan 8.230 nan 0.000 0.559 187 F N -0.360 119.546 119.950 -0.073 0.000 2.767 187 F HA 0.667 5.195 4.527 0.001 0.000 0.323 187 F C 1.398 177.239 175.800 0.069 0.000 1.091 187 F CA 0.143 58.036 58.000 -0.178 0.000 1.192 187 F CB 0.205 38.834 39.000 -0.618 0.000 1.056 187 F HN 0.062 nan 8.300 nan 0.000 0.571 188 G N 1.224 110.174 108.800 0.250 0.000 2.681 188 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 188 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 188 G C -0.355 174.735 174.900 0.315 0.000 1.353 188 G CA -0.729 44.520 45.100 0.247 0.000 0.872 188 G HN 0.343 nan 8.290 nan 0.000 0.557 189 R N 1.378 121.967 120.500 0.148 0.000 2.389 189 R HA 0.465 4.806 4.340 0.001 0.000 0.295 189 R C -1.788 174.427 176.300 -0.140 0.000 1.075 189 R CA -0.747 55.367 56.100 0.024 0.000 1.005 189 R CB 0.596 30.889 30.300 -0.012 0.000 0.987 189 R HN 0.492 nan 8.270 nan 0.000 0.452 190 P HA 0.134 nan 4.420 nan 0.000 0.286 190 P C -0.794 176.281 177.300 -0.375 0.000 1.261 190 P CA -0.576 62.090 63.100 -0.724 0.000 0.821 190 P CB 1.046 32.315 31.700 -0.720 0.000 1.013 191 N N -0.113 118.385 118.700 -0.338 0.000 2.512 191 N HA -0.011 4.729 4.740 0.001 0.000 0.183 191 N C 0.621 176.015 175.510 -0.193 0.000 1.073 191 N CA 0.997 53.926 53.050 -0.202 0.000 0.911 191 N CB 0.057 38.462 38.487 -0.137 0.000 0.964 191 N HN 0.534 nan 8.380 nan 0.000 0.447 192 T N -0.954 113.485 114.554 -0.191 0.000 3.168 192 T HA 0.328 4.679 4.350 0.001 0.000 0.373 192 T C -1.922 172.718 174.700 -0.101 0.000 1.681 192 T CA -0.617 61.378 62.100 -0.175 0.000 1.135 192 T CB 0.743 69.492 68.868 -0.197 0.000 1.477 192 T HN -0.273 nan 8.240 nan 0.000 0.480 193 V N 3.294 123.140 119.914 -0.114 0.000 2.769 193 V HA 0.766 4.886 4.120 0.001 0.000 0.312 193 V C 0.186 176.094 176.094 -0.311 0.000 1.061 193 V CA -0.635 61.551 62.300 -0.190 0.000 0.931 193 V CB 2.313 33.971 31.823 -0.274 0.000 1.010 193 V HN 1.044 nan 8.190 nan 0.000 0.433 194 T N 3.441 117.787 114.554 -0.348 0.000 2.807 194 T HA 0.677 5.028 4.350 0.001 0.000 0.279 194 T C -1.404 173.045 174.700 -0.419 0.000 0.993 194 T CA -0.162 61.782 62.100 -0.260 0.000 0.970 194 T CB 0.678 69.542 68.868 -0.007 0.000 0.950 194 T HN 0.431 nan 8.240 nan 0.000 0.441 195 Y N 1.617 121.889 120.300 -0.046 0.000 2.393 195 Y HA 0.562 5.112 4.550 0.001 0.000 0.341 195 Y C 0.051 175.886 175.900 -0.110 0.000 0.988 195 Y CA -1.295 56.720 58.100 -0.142 0.000 1.078 195 Y CB 1.611 39.950 38.460 -0.201 0.000 1.203 195 Y HN 0.492 nan 8.280 nan 0.000 0.453 196 D N 3.385 123.811 120.400 0.043 0.000 2.330 196 D HA 0.435 5.075 4.640 0.001 0.000 0.249 196 D C -1.498 174.849 176.300 0.079 0.000 1.306 196 D CA -0.040 54.005 54.000 0.075 0.000 0.956 196 D CB 0.320 41.196 40.800 0.127 0.000 1.261 196 D HN 0.484 nan 8.370 nan 0.000 0.544 197 I N 4.261 124.838 120.570 0.013 0.000 2.466 197 I HA 0.614 4.785 4.170 0.001 0.000 0.289 197 I C 0.159 176.336 176.117 0.100 0.000 1.026 197 I CA -0.680 60.628 61.300 0.014 0.000 1.078 197 I CB 1.559 39.390 38.000 -0.282 0.000 1.249 197 I HN 0.334 nan 8.210 nan 0.000 0.429 198 R N 3.671 124.304 120.500 0.221 0.000 2.835 198 R HA 0.391 4.731 4.340 0.001 0.000 0.271 198 R C -1.851 174.569 176.300 0.200 0.000 1.013 198 R CA -0.991 55.207 56.100 0.164 0.000 0.876 198 R CB 1.226 31.571 30.300 0.074 0.000 1.348 198 R HN 0.453 nan 8.270 nan 0.000 0.453 199 N N 0.815 119.588 118.700 0.122 0.000 2.479 199 N HA 0.087 4.827 4.740 0.001 0.000 0.261 199 N C -0.749 174.784 175.510 0.039 0.000 0.979 199 N CA -0.388 52.727 53.050 0.108 0.000 0.930 199 N CB 1.196 39.733 38.487 0.084 0.000 1.172 199 N HN 0.649 nan 8.380 nan 0.000 0.499 200 N N 2.778 121.489 118.700 0.019 0.000 2.521 200 N HA -0.037 4.704 4.740 0.001 0.000 0.188 200 N C 0.463 175.961 175.510 -0.020 0.000 1.146 200 N CA 0.671 53.689 53.050 -0.052 0.000 0.893 200 N CB 0.293 38.702 38.487 -0.130 0.000 0.975 200 N HN 0.629 nan 8.380 nan 0.000 0.451 201 E N -0.483 119.716 120.200 -0.002 0.000 2.256 201 E HA 0.187 4.538 4.350 0.001 0.000 0.198 201 E C -0.478 176.109 176.600 -0.022 0.000 0.908 201 E CA 0.322 56.713 56.400 -0.015 0.000 0.915 201 E CB 0.888 30.574 29.700 -0.024 0.000 0.890 201 E HN 0.033 nan 8.360 nan 0.000 0.484 202 V N 2.692 122.596 119.914 -0.017 0.000 2.380 202 V HA 0.050 4.171 4.120 0.001 0.000 0.286 202 V C 0.847 176.941 176.094 -0.000 0.000 1.015 202 V CA -0.332 61.957 62.300 -0.017 0.000 0.834 202 V CB 1.563 33.366 31.823 -0.033 0.000 1.009 202 V HN 0.118 nan 8.190 nan 0.000 0.428 203 E N 3.796 123.995 120.200 -0.001 0.000 2.315 203 E HA -0.267 4.084 4.350 0.001 0.000 0.215 203 E C 1.727 178.338 176.600 0.019 0.000 1.069 203 E CA 2.134 58.537 56.400 0.006 0.000 0.859 203 E CB 0.233 29.934 29.700 0.002 0.000 0.743 203 E HN 0.927 nan 8.360 nan 0.000 0.469 204 G N -1.287 107.525 108.800 0.019 0.000 3.146 204 G HA2 0.400 4.361 3.960 0.001 0.000 0.238 204 G HA3 0.400 4.361 3.960 0.001 0.000 0.238 204 G C 0.445 175.368 174.900 0.039 0.000 1.022 204 G CA 0.354 45.471 45.100 0.030 0.000 0.880 204 G HN 0.365 nan 8.290 nan 0.000 0.533 205 A N 0.134 122.976 122.820 0.036 0.000 2.433 205 A HA 0.490 4.811 4.320 0.001 0.000 0.250 205 A C 0.805 178.437 177.584 0.079 0.000 1.113 205 A CA -0.029 52.037 52.037 0.049 0.000 0.794 205 A CB 0.177 19.192 19.000 0.025 0.000 1.067 205 A HN 0.780 nan 8.150 nan 0.000 0.510 206 V N 1.279 121.251 119.914 0.097 0.000 2.843 206 V HA 0.105 4.226 4.120 0.001 0.000 0.305 206 V C 0.258 176.448 176.094 0.160 0.000 1.065 206 V CA -0.031 62.341 62.300 0.119 0.000 1.116 206 V CB 0.335 32.220 31.823 0.103 0.000 0.968 206 V HN 0.990 nan 8.190 nan 0.000 0.487 207 D N 5.780 126.317 120.400 0.229 0.000 2.533 207 D HA -0.076 4.565 4.640 0.001 0.000 0.236 207 D C 0.038 176.505 176.300 0.280 0.000 1.137 207 D CA 0.108 54.275 54.000 0.279 0.000 0.867 207 D CB 0.368 41.396 40.800 0.381 0.000 1.170 207 D HN 0.790 nan 8.370 nan 0.000 0.474 208 N N 1.374 120.241 118.700 0.278 0.000 2.305 208 N HA 0.023 4.764 4.740 0.001 0.000 0.248 208 N C -1.264 174.516 175.510 0.450 0.000 1.290 208 N CA -0.587 52.633 53.050 0.284 0.000 0.873 208 N CB 0.021 38.552 38.487 0.072 0.000 1.261 208 N HN 0.577 nan 8.380 nan 0.000 0.504 209 Y N 0.994 121.441 120.300 0.245 0.000 2.521 209 Y HA 0.604 5.154 4.550 0.001 0.000 0.332 209 Y C -2.299 173.687 175.900 0.144 0.000 1.121 209 Y CA -1.617 56.557 58.100 0.124 0.000 1.037 209 Y CB 0.996 39.505 38.460 0.081 0.000 1.330 209 Y HN 0.044 nan 8.280 nan 0.000 0.452 210 F N 3.287 122.833 119.950 -0.674 0.000 2.672 210 F HA 0.577 5.105 4.527 0.001 0.000 0.311 210 F C -2.314 173.111 175.800 -0.624 0.000 1.113 210 F CA -1.080 56.627 58.000 -0.489 0.000 0.996 210 F CB 1.728 40.506 39.000 -0.370 0.000 1.286 210 F HN 0.424 nan 8.300 nan 0.000 0.441 211 D N 3.290 123.611 120.400 -0.132 0.000 2.402 211 D HA 0.504 5.144 4.640 0.001 0.000 0.252 211 D C -1.755 174.520 176.300 -0.041 0.000 1.294 211 D CA -0.066 53.855 54.000 -0.132 0.000 0.948 211 D CB 2.214 42.975 40.800 -0.065 0.000 1.202 211 D HN 0.511 nan 8.370 nan 0.000 0.561 212 V N 2.360 122.269 119.914 -0.009 0.000 2.487 212 V HA 0.754 4.874 4.120 0.001 0.000 0.298 212 V C 0.757 176.796 176.094 -0.091 0.000 1.028 212 V CA -0.795 61.447 62.300 -0.097 0.000 0.860 212 V CB 1.943 33.696 31.823 -0.116 0.000 0.991 212 V HN 0.560 nan 8.190 nan 0.000 0.427 213 G N 4.664 113.384 108.800 -0.132 0.000 2.368 213 G HA2 0.663 4.624 3.960 0.001 0.000 0.320 213 G HA3 0.663 4.624 3.960 0.001 0.000 0.320 213 G C -0.913 173.907 174.900 -0.134 0.000 1.158 213 G CA -0.571 44.445 45.100 -0.140 0.000 0.912 213 G HN 0.615 nan 8.290 nan 0.000 0.456 214 L N 2.952 124.104 121.223 -0.119 0.000 2.262 214 L HA 0.312 4.653 4.340 0.001 0.000 0.288 214 L C -0.372 176.440 176.870 -0.098 0.000 1.035 214 L CA -0.903 53.902 54.840 -0.057 0.000 0.820 214 L CB 0.825 42.943 42.059 0.098 0.000 1.204 214 L HN 0.518 nan 8.230 nan 0.000 0.424 215 H N 2.579 121.574 119.070 -0.125 0.000 2.562 215 H HA 0.277 4.834 4.556 0.001 0.000 0.314 215 H C -1.092 174.110 175.328 -0.210 0.000 1.079 215 H CA 0.124 56.123 56.048 -0.083 0.000 1.349 215 H CB 0.577 30.282 29.762 -0.096 0.000 1.432 215 H HN 0.328 nan 8.280 nan 0.000 0.479 216 Y N 2.794 123.097 120.300 0.005 0.000 2.842 216 Y HA 0.365 4.916 4.550 0.001 0.000 0.334 216 Y C 1.180 177.082 175.900 0.004 0.000 1.019 216 Y CA 0.124 58.220 58.100 -0.007 0.000 1.258 216 Y CB 0.677 39.106 38.460 -0.052 0.000 1.106 216 Y HN 1.097 nan 8.280 nan 0.000 0.545 217 G N 2.376 111.226 108.800 0.083 0.000 2.525 217 G HA2 -0.436 3.524 3.960 0.001 0.000 0.248 217 G HA3 -0.436 3.524 3.960 0.001 0.000 0.248 217 G C 0.614 175.554 174.900 0.067 0.000 1.238 217 G CA 0.620 45.757 45.100 0.062 0.000 0.926 217 G HN 0.619 nan 8.290 nan 0.000 0.574 218 N N -0.517 118.214 118.700 0.053 0.000 2.432 218 N HA 0.054 4.795 4.740 0.001 0.000 0.174 218 N C 2.050 177.590 175.510 0.050 0.000 1.037 218 N CA 1.681 54.759 53.050 0.047 0.000 0.892 218 N CB 0.072 38.575 38.487 0.028 0.000 1.049 218 N HN 0.674 nan 8.380 nan 0.000 0.442 219 Q N -0.690 119.135 119.800 0.042 0.000 2.123 219 Q HA 0.082 4.422 4.340 0.001 0.000 0.196 219 Q C -0.310 175.695 176.000 0.008 0.000 0.958 219 Q CA 0.467 56.285 55.803 0.025 0.000 0.841 219 Q CB 0.238 28.986 28.738 0.018 0.000 0.915 219 Q HN 0.317 nan 8.270 nan 0.000 0.455 220 L N 1.309 122.540 121.223 0.012 0.000 2.317 220 L HA 0.460 4.801 4.340 0.001 0.000 0.281 220 L C -1.289 175.569 176.870 -0.021 0.000 1.024 220 L CA -0.244 54.567 54.840 -0.049 0.000 0.810 220 L CB 1.711 43.683 42.059 -0.145 0.000 1.240 220 L HN 0.012 nan 8.230 nan 0.000 0.427 221 K N 5.667 125.997 120.400 -0.117 0.000 2.525 221 K HA 0.615 4.936 4.320 0.001 0.000 0.254 221 K C -2.085 174.403 176.600 -0.186 0.000 0.934 221 K CA -0.731 55.443 56.287 -0.189 0.000 0.802 221 K CB 1.676 33.986 32.500 -0.316 0.000 1.295 221 K HN 0.663 nan 8.250 nan 0.000 0.433 222 I N 3.022 123.501 120.570 -0.152 0.000 2.533 222 I HA 0.475 4.645 4.170 0.001 0.000 0.290 222 I C -1.592 174.469 176.117 -0.093 0.000 1.056 222 I CA -0.479 60.748 61.300 -0.122 0.000 1.057 222 I CB 1.776 39.698 38.000 -0.131 0.000 1.240 222 I HN 0.769 nan 8.210 nan 0.000 0.423 223 K N 7.449 127.792 120.400 -0.095 0.000 2.156 223 K HA 0.655 4.976 4.320 0.001 0.000 0.254 223 K C -1.251 175.282 176.600 -0.112 0.000 0.950 223 K CA -0.849 55.374 56.287 -0.107 0.000 0.849 223 K CB 2.483 34.903 32.500 -0.133 0.000 1.100 223 K HN 0.555 nan 8.250 nan 0.000 0.434 224 L N 2.982 124.166 121.223 -0.064 0.000 2.319 224 L HA 0.465 4.806 4.340 0.001 0.000 0.281 224 L C -0.263 176.563 176.870 -0.072 0.000 1.005 224 L CA -0.732 54.109 54.840 0.003 0.000 0.828 224 L CB 1.185 43.376 42.059 0.220 0.000 1.227 224 L HN 0.320 nan 8.230 nan 0.000 0.415 225 K N 2.209 122.321 120.400 -0.481 0.000 2.397 225 K HA 0.668 4.988 4.320 0.001 0.000 0.253 225 K C -1.125 174.833 176.600 -1.070 0.000 0.932 225 K CA -0.576 55.185 56.287 -0.877 0.000 0.795 225 K CB 2.843 34.708 32.500 -1.058 0.000 1.159 225 K HN 0.454 nan 8.250 nan 0.000 0.424 226 T N 2.165 115.869 114.554 -1.417 0.000 2.928 226 T HA 0.312 4.662 4.350 0.001 0.000 0.296 226 T C -0.995 173.253 174.700 -0.754 0.000 1.000 226 T CA -0.782 60.696 62.100 -1.038 0.000 0.989 226 T CB 1.050 69.248 68.868 -1.117 0.000 1.005 226 T HN 0.437 nan 8.240 nan 0.000 0.442 227 N N 0.650 119.133 118.700 -0.361 0.000 2.225 227 N HA 0.277 5.017 4.740 0.001 0.000 0.298 227 N C -0.120 175.408 175.510 0.030 0.000 1.076 227 N CA -0.500 52.543 53.050 -0.012 0.000 0.792 227 N CB 1.609 40.196 38.487 0.166 0.000 1.498 227 N HN 0.628 nan 8.380 nan 0.000 0.474 228 H N 2.294 121.491 119.070 0.212 0.000 2.586 228 H HA 0.324 4.880 4.556 0.001 0.000 0.273 228 H C -0.050 175.390 175.328 0.187 0.000 0.997 228 H CA 0.442 56.628 56.048 0.230 0.000 1.177 228 H CB 1.344 31.204 29.762 0.163 0.000 1.471 228 H HN 0.420 nan 8.280 nan 0.000 0.538 229 I N 1.795 122.549 120.570 0.307 0.000 2.859 229 I HA 0.161 4.331 4.170 0.001 0.000 0.296 229 I C -0.734 175.643 176.117 0.434 0.000 1.300 229 I CA -0.165 61.336 61.300 0.336 0.000 1.020 229 I CB 1.211 39.353 38.000 0.237 0.000 1.823 229 I HN -0.225 nan 8.210 nan 0.000 0.599 230 V N 2.853 123.063 119.914 0.494 0.000 2.398 230 V HA 0.349 4.470 4.120 0.001 0.000 0.282 230 V C 0.958 177.141 176.094 0.147 0.000 1.014 230 V CA -0.261 62.210 62.300 0.286 0.000 0.838 230 V CB 1.521 33.492 31.823 0.247 0.000 1.018 230 V HN 0.640 nan 8.190 nan 0.000 0.432 231 A N 4.148 126.866 122.820 -0.170 0.000 1.968 231 A HA 0.078 4.398 4.320 0.001 0.000 0.217 231 A C 1.252 178.696 177.584 -0.234 0.000 1.169 231 A CA 1.073 52.810 52.037 -0.500 0.000 0.638 231 A CB 0.038 18.584 19.000 -0.758 0.000 0.812 231 A HN 0.541 nan 8.150 nan 0.000 0.446 232 K N 2.033 122.329 120.400 -0.172 0.000 2.389 232 K HA 0.280 4.600 4.320 0.001 0.000 0.261 232 K C -1.355 175.153 176.600 -0.153 0.000 1.014 232 K CA -0.673 55.525 56.287 -0.148 0.000 0.920 232 K CB 0.404 32.805 32.500 -0.164 0.000 1.149 232 K HN 0.193 nan 8.250 nan 0.000 0.444 233 D N 2.737 123.095 120.400 -0.071 0.000 2.419 233 D HA -0.050 4.591 4.640 0.001 0.000 0.236 233 D C 0.136 176.396 176.300 -0.065 0.000 1.165 233 D CA 0.681 54.665 54.000 -0.027 0.000 0.882 233 D CB 0.372 41.196 40.800 0.040 0.000 1.201 233 D HN 0.374 nan 8.370 nan 0.000 0.443 234 Y N 0.276 120.451 120.300 -0.207 0.000 2.418 234 Y HA 0.272 4.822 4.550 0.001 0.000 0.327 234 Y C -1.525 174.139 175.900 -0.393 0.000 1.309 234 Y CA -1.962 55.920 58.100 -0.363 0.000 1.423 234 Y CB -0.268 37.615 38.460 -0.960 0.000 1.423 234 Y HN 0.177 nan 8.280 nan 0.000 0.532 235 P HA 0.135 nan 4.420 nan 0.000 0.272 235 P C 0.214 177.278 177.300 -0.394 0.000 1.240 235 P CA -0.200 62.357 63.100 -0.905 0.000 0.791 235 P CB 0.841 31.992 31.700 -0.916 0.000 0.978 236 R N 1.080 121.418 120.500 -0.270 0.000 2.073 236 R HA 0.131 4.472 4.340 0.001 0.000 0.229 236 R C -0.129 175.989 176.300 -0.305 0.000 1.120 236 R CA 1.583 57.573 56.100 -0.183 0.000 0.967 236 R CB -0.351 29.943 30.300 -0.010 0.000 0.862 236 R HN 0.408 nan 8.270 nan 0.000 0.436 237 F N -0.825 119.040 119.950 -0.142 0.000 2.569 237 F HA 0.491 5.018 4.527 0.001 0.000 0.312 237 F C -0.680 175.008 175.800 -0.187 0.000 1.109 237 F CA -0.938 57.005 58.000 -0.095 0.000 0.919 237 F CB 1.924 40.912 39.000 -0.019 0.000 1.211 237 F HN -0.248 nan 8.300 nan 0.000 0.446 238 I N 3.795 124.378 120.570 0.021 0.000 2.436 238 I HA 0.534 4.704 4.170 0.001 0.000 0.289 238 I C -1.289 174.740 176.117 -0.147 0.000 1.010 238 I CA -0.885 60.329 61.300 -0.143 0.000 1.098 238 I CB 1.907 39.800 38.000 -0.178 0.000 1.266 238 I HN 0.177 nan 8.210 nan 0.000 0.434 239 V N 5.585 125.381 119.914 -0.197 0.000 2.483 239 V HA 0.440 4.561 4.120 0.001 0.000 0.297 239 V C -0.681 175.282 176.094 -0.218 0.000 1.027 239 V CA -0.692 61.528 62.300 -0.134 0.000 0.855 239 V CB 1.530 33.387 31.823 0.057 0.000 0.995 239 V HN 0.560 nan 8.190 nan 0.000 0.424 240 H N 2.754 121.849 119.070 0.042 0.000 2.489 240 H HA 0.821 5.378 4.556 0.001 0.000 0.343 240 H C 0.258 175.595 175.328 0.014 0.000 1.086 240 H CA -0.239 55.834 56.048 0.043 0.000 1.198 240 H CB 2.357 32.141 29.762 0.036 0.000 1.490 240 H HN 0.874 nan 8.280 nan 0.000 0.504 241 G N -0.075 108.826 108.800 0.168 0.000 2.694 241 G HA2 0.248 4.208 3.960 0.001 0.000 0.290 241 G HA3 0.248 4.208 3.960 0.001 0.000 0.290 241 G C 0.828 175.785 174.900 0.095 0.000 1.386 241 G CA -0.277 44.871 45.100 0.080 0.000 0.872 241 G HN 0.495 nan 8.290 nan 0.000 0.475 242 T N -1.680 112.910 114.554 0.060 0.000 2.918 242 T HA -0.139 4.211 4.350 0.001 0.000 0.271 242 T C 1.195 175.945 174.700 0.083 0.000 1.104 242 T CA 1.683 63.820 62.100 0.063 0.000 1.114 242 T CB -0.051 68.839 68.868 0.036 0.000 0.855 242 T HN 0.315 nan 8.240 nan 0.000 0.518 243 N N 0.908 119.665 118.700 0.094 0.000 2.171 243 N HA 0.398 5.138 4.740 0.001 0.000 0.212 243 N C 0.774 176.418 175.510 0.223 0.000 1.184 243 N CA 0.638 53.754 53.050 0.110 0.000 0.888 243 N CB 1.598 40.144 38.487 0.098 0.000 1.038 243 N HN 0.694 nan 8.380 nan 0.000 0.517 244 G N -0.784 108.183 108.800 0.277 0.000 2.345 244 G HA2 0.302 4.262 3.960 0.001 0.000 0.285 244 G HA3 0.302 4.262 3.960 0.001 0.000 0.285 244 G C -1.681 173.426 174.900 0.344 0.000 1.297 244 G CA -0.463 44.891 45.100 0.424 0.000 0.875 244 G HN 0.018 nan 8.290 nan 0.000 0.506 245 S N -1.282 114.652 115.700 0.391 0.000 2.661 245 S HA 0.840 5.310 4.470 0.001 0.000 0.285 245 S C -1.840 172.968 174.600 0.348 0.000 1.138 245 S CA -0.522 57.880 58.200 0.336 0.000 0.855 245 S CB 2.238 65.684 63.200 0.410 0.000 1.136 245 S HN 1.272 nan 8.310 nan 0.000 0.484 246 F N 1.549 121.528 119.950 0.049 0.000 2.585 246 F HA 0.695 5.222 4.527 0.001 0.000 0.319 246 F C -2.060 173.742 175.800 0.004 0.000 1.165 246 F CA -0.936 57.088 58.000 0.040 0.000 0.949 246 F CB 0.580 39.559 39.000 -0.035 0.000 1.218 246 F HN 0.382 nan 8.300 nan 0.000 0.453 247 I N 6.379 126.689 120.570 -0.434 0.000 2.436 247 I HA 0.434 4.604 4.170 0.001 0.000 0.289 247 I C -0.786 175.006 176.117 -0.543 0.000 1.010 247 I CA -0.529 60.539 61.300 -0.386 0.000 1.098 247 I CB 1.700 39.616 38.000 -0.140 0.000 1.266 247 I HN 0.309 nan 8.210 nan 0.000 0.434 248 K N 6.499 126.615 120.400 -0.474 0.000 2.483 248 K HA 0.394 4.715 4.320 0.001 0.000 0.256 248 K C -1.700 174.797 176.600 -0.172 0.000 0.961 248 K CA -0.641 55.470 56.287 -0.293 0.000 0.873 248 K CB 0.875 33.245 32.500 -0.217 0.000 1.107 248 K HN 0.388 nan 8.250 nan 0.000 0.432 249 Y N 0.368 120.680 120.300 0.020 0.000 2.361 249 Y HA 0.485 5.036 4.550 0.001 0.000 0.332 249 Y C 0.947 176.856 175.900 0.014 0.000 1.101 249 Y CA 0.085 58.212 58.100 0.045 0.000 1.137 249 Y CB 2.105 40.642 38.460 0.128 0.000 1.207 249 Y HN 0.801 nan 8.280 nan 0.000 0.463 250 G N 2.587 111.362 108.800 -0.043 0.000 3.421 250 G HA2 -0.110 3.851 3.960 0.001 0.000 0.686 250 G HA3 -0.110 3.851 3.960 0.001 0.000 0.686 250 G C -0.600 174.217 174.900 -0.139 0.000 1.056 250 G CA -0.587 44.283 45.100 -0.383 0.000 0.891 250 G HN 0.774 nan 8.290 nan 0.000 0.514 251 E N 1.955 122.076 120.200 -0.133 0.000 2.376 251 E HA 0.444 4.795 4.350 0.001 0.000 0.254 251 E C -0.086 176.513 176.600 -0.002 0.000 1.213 251 E CA -0.712 55.673 56.400 -0.026 0.000 0.945 251 E CB 1.070 30.749 29.700 -0.035 0.000 1.057 251 E HN 0.382 nan 8.360 nan 0.000 0.479 252 D N 0.485 120.914 120.400 0.048 0.000 2.450 252 D HA -0.082 4.558 4.640 0.001 0.000 0.247 252 D C 0.371 176.679 176.300 0.013 0.000 1.162 252 D CA 0.091 54.111 54.000 0.034 0.000 0.879 252 D CB 1.060 41.898 40.800 0.063 0.000 1.163 252 D HN 0.339 nan 8.370 nan 0.000 0.472 253 Q N 2.758 122.537 119.800 -0.035 0.000 2.451 253 Q HA -0.053 4.288 4.340 0.001 0.000 0.206 253 Q C 1.707 177.652 176.000 -0.091 0.000 0.947 253 Q CA 0.485 56.262 55.803 -0.044 0.000 0.937 253 Q CB 0.075 28.785 28.738 -0.047 0.000 1.025 253 Q HN 0.649 nan 8.270 nan 0.000 0.511 254 Q N 0.725 120.420 119.800 -0.175 0.000 2.029 254 Q HA -0.259 4.082 4.340 0.001 0.000 0.209 254 Q C 1.929 178.042 176.000 0.188 0.000 0.999 254 Q CA 1.847 57.521 55.803 -0.214 0.000 0.857 254 Q CB -0.175 28.508 28.738 -0.092 0.000 0.926 254 Q HN 0.469 nan 8.270 nan 0.000 0.415 255 E N 0.402 120.803 120.200 0.334 0.000 2.070 255 E HA -0.238 4.112 4.350 0.001 0.000 0.197 255 E C 1.781 178.517 176.600 0.226 0.000 1.004 255 E CA 1.200 57.823 56.400 0.371 0.000 0.805 255 E CB 0.062 29.980 29.700 0.363 0.000 0.744 255 E HN 0.297 nan 8.360 nan 0.000 0.451 256 N N 1.054 119.846 118.700 0.152 0.000 2.149 256 N HA -0.155 4.586 4.740 0.001 0.000 0.188 256 N C 1.343 176.923 175.510 0.116 0.000 1.019 256 N CA 1.396 54.516 53.050 0.116 0.000 0.857 256 N CB -0.339 38.196 38.487 0.081 0.000 0.997 256 N HN 0.280 nan 8.380 nan 0.000 0.426 257 D N 0.358 120.829 120.400 0.120 0.000 2.123 257 D HA -0.065 4.575 4.640 0.001 0.000 0.200 257 D C 2.073 178.500 176.300 0.211 0.000 0.976 257 D CA 0.323 54.422 54.000 0.165 0.000 0.831 257 D CB -0.218 40.695 40.800 0.188 0.000 0.974 257 D HN 0.072 nan 8.370 nan 0.000 0.469 258 L N 1.448 122.827 121.223 0.260 0.000 1.990 258 L HA -0.184 4.156 4.340 0.001 0.000 0.213 258 L C 2.209 179.128 176.870 0.081 0.000 1.072 258 L CA 1.749 56.696 54.840 0.180 0.000 0.755 258 L CB -0.510 41.661 42.059 0.187 0.000 0.889 258 L HN -0.043 nan 8.230 nan 0.000 0.432 259 K N -1.055 119.398 120.400 0.088 0.000 2.283 259 K HA -0.015 4.306 4.320 0.001 0.000 0.202 259 K C 1.558 178.192 176.600 0.056 0.000 1.048 259 K CA 1.043 57.365 56.287 0.058 0.000 0.948 259 K CB -0.224 32.322 32.500 0.076 0.000 0.742 259 K HN 0.314 nan 8.250 nan 0.000 0.458 260 A N 0.464 123.329 122.820 0.074 0.000 2.370 260 A HA 0.283 4.604 4.320 0.001 0.000 0.238 260 A C 1.341 178.960 177.584 0.057 0.000 1.289 260 A CA 0.561 52.637 52.037 0.065 0.000 0.885 260 A CB -0.399 18.646 19.000 0.075 0.000 0.961 260 A HN 0.387 nan 8.150 nan 0.000 0.499 261 G N -0.386 108.442 108.800 0.047 0.000 2.212 261 G HA2 -0.274 3.687 3.960 0.001 0.000 0.266 261 G HA3 -0.274 3.687 3.960 0.001 0.000 0.266 261 G C 0.248 175.168 174.900 0.033 0.000 0.978 261 G CA 0.448 45.565 45.100 0.028 0.000 0.632 261 G HN 0.556 nan 8.290 nan 0.000 0.537 262 I N 2.364 122.979 120.570 0.076 0.000 2.517 262 I HA 0.238 4.408 4.170 0.001 0.000 0.285 262 I C 0.908 177.060 176.117 0.058 0.000 1.106 262 I CA -0.172 61.184 61.300 0.094 0.000 1.402 262 I CB 0.638 38.742 38.000 0.172 0.000 1.399 262 I HN 0.022 nan 8.210 nan 0.000 0.535 263 M N 8.284 127.843 119.600 -0.069 0.000 2.342 263 M HA 0.285 4.766 4.480 0.001 0.000 0.332 263 M C -1.457 174.495 176.300 -0.581 0.000 1.166 263 M CA -2.476 52.660 55.300 -0.273 0.000 1.086 263 M CB 0.459 32.932 32.600 -0.212 0.000 1.541 263 M HN 0.160 nan 8.290 nan 0.000 0.462 264 P HA -0.201 nan 4.420 nan 0.000 0.216 264 P C -0.048 176.909 177.300 -0.573 0.000 1.154 264 P CA 1.438 63.621 63.100 -1.529 0.000 0.865 264 P CB -0.054 30.977 31.700 -1.115 0.000 0.789 265 E N 0.127 120.126 120.200 -0.336 0.000 2.705 265 E HA 0.170 4.521 4.350 0.001 0.000 0.272 265 E C -0.307 176.242 176.600 -0.085 0.000 1.528 265 E CA -0.275 56.038 56.400 -0.145 0.000 1.750 265 E CB -0.778 28.858 29.700 -0.106 0.000 1.439 265 E HN 0.156 nan 8.360 nan 0.000 0.449 266 S N -0.785 114.881 115.700 -0.058 0.000 2.556 266 S HA 0.663 5.134 4.470 0.001 0.000 0.271 266 S C -0.295 174.355 174.600 0.083 0.000 1.135 266 S CA -0.889 57.319 58.200 0.013 0.000 0.858 266 S CB 1.570 64.778 63.200 0.013 0.000 1.114 266 S HN 0.333 nan 8.310 nan 0.000 0.468 267 A N 0.528 123.395 122.820 0.077 0.000 2.477 267 A HA 0.615 4.936 4.320 0.001 0.000 0.246 267 A C 1.466 179.122 177.584 0.120 0.000 1.078 267 A CA 0.320 52.413 52.037 0.094 0.000 0.770 267 A CB -1.184 17.856 19.000 0.066 0.000 1.011 267 A HN 2.630 nan 8.150 nan 0.000 0.494 268 G N 0.711 109.590 108.800 0.132 0.000 2.175 268 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 268 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 268 G C 0.086 175.078 174.900 0.154 0.000 0.982 268 G CA 0.258 45.432 45.100 0.123 0.000 0.641 268 G HN 1.448 nan 8.290 nan 0.000 0.527 269 F N 1.785 121.769 119.950 0.056 0.000 2.495 269 F HA 0.450 4.978 4.527 0.001 0.000 0.365 269 F C 1.539 177.384 175.800 0.074 0.000 1.090 269 F CA 1.074 59.114 58.000 0.065 0.000 1.235 269 F CB 0.872 39.910 39.000 0.062 0.000 1.119 269 F HN 1.056 nan 8.300 nan 0.000 0.562 270 G N 3.482 111.812 108.800 -0.782 0.000 2.220 270 G HA2 -0.296 3.664 3.960 0.001 0.000 0.269 270 G HA3 -0.296 3.664 3.960 0.001 0.000 0.269 270 G C 0.391 175.183 174.900 -0.180 0.000 0.977 270 G CA 0.262 45.024 45.100 -0.564 0.000 0.634 270 G HN 0.667 nan 8.290 nan 0.000 0.539 271 E N 1.286 121.442 120.200 -0.072 0.000 2.529 271 E HA 0.192 4.543 4.350 0.001 0.000 0.259 271 E C -0.160 176.473 176.600 0.056 0.000 0.966 271 E CA 0.444 56.861 56.400 0.028 0.000 0.937 271 E CB 0.691 30.426 29.700 0.059 0.000 0.923 271 E HN 0.387 nan 8.360 nan 0.000 0.468 272 D N 0.859 121.334 120.400 0.125 0.000 2.198 272 D HA 0.185 4.825 4.640 0.001 0.000 0.247 272 D C -0.888 175.553 176.300 0.235 0.000 1.010 272 D CA -0.528 53.589 54.000 0.195 0.000 0.880 272 D CB 1.050 41.999 40.800 0.249 0.000 1.209 272 D HN 0.219 nan 8.370 nan 0.000 0.451 273 S N 2.514 118.325 115.700 0.186 0.000 2.616 273 S HA 0.386 4.857 4.470 0.001 0.000 0.277 273 S C -1.883 172.514 174.600 -0.338 0.000 1.234 273 S CA -1.066 57.132 58.200 -0.005 0.000 1.028 273 S CB 1.647 64.844 63.200 -0.006 0.000 0.988 273 S HN 0.334 nan 8.310 nan 0.000 0.522 274 P HA -0.175 nan 4.420 nan 0.000 0.215 274 P C 1.701 178.558 177.300 -0.738 0.000 1.157 274 P CA 1.038 63.252 63.100 -1.476 0.000 0.874 274 P CB -0.051 31.181 31.700 -0.780 0.000 0.790 275 M N -1.994 117.304 119.600 -0.503 0.000 2.153 275 M HA -0.261 4.220 4.480 0.001 0.000 0.253 275 M C 0.788 176.782 176.300 -0.510 0.000 1.081 275 M CA 2.042 57.034 55.300 -0.514 0.000 1.076 275 M CB -0.361 31.840 32.600 -0.664 0.000 1.350 275 M HN -0.042 nan 8.290 nan 0.000 0.401 276 Y N -1.652 118.603 120.300 -0.075 0.000 2.485 276 Y HA 0.175 4.725 4.550 0.001 0.000 0.260 276 Y C -0.370 175.645 175.900 0.191 0.000 1.173 276 Y CA -0.948 57.189 58.100 0.062 0.000 1.252 276 Y CB -0.369 38.144 38.460 0.088 0.000 1.123 276 Y HN 0.029 nan 8.280 nan 0.000 0.524 277 Y N 1.378 121.770 120.300 0.153 0.000 2.632 277 Y HA 0.235 4.785 4.550 0.001 0.000 0.329 277 Y C 1.390 177.374 175.900 0.140 0.000 1.174 277 Y CA -0.590 57.599 58.100 0.148 0.000 1.469 277 Y CB -0.153 38.379 38.460 0.119 0.000 1.242 277 Y HN 0.180 nan 8.280 nan 0.000 0.540 278 G N 3.913 112.881 108.800 0.280 0.000 2.670 278 G HA2 0.217 4.178 3.960 0.001 0.000 0.233 278 G HA3 0.217 4.178 3.960 0.001 0.000 0.233 278 G C -0.308 174.677 174.900 0.141 0.000 1.251 278 G CA -0.482 44.599 45.100 -0.032 0.000 0.849 278 G HN 0.632 nan 8.290 nan 0.000 0.588 279 I N 1.010 121.565 120.570 -0.024 0.000 2.436 279 I HA 0.469 4.640 4.170 0.001 0.000 0.289 279 I C 0.339 176.662 176.117 0.344 0.000 1.010 279 I CA -0.747 60.676 61.300 0.205 0.000 1.098 279 I CB 1.950 40.041 38.000 0.153 0.000 1.266 279 I HN 0.575 nan 8.210 nan 0.000 0.434 280 A N 6.981 130.116 122.820 0.526 0.000 2.304 280 A HA 0.634 4.955 4.320 0.001 0.000 0.323 280 A C -0.581 177.335 177.584 0.553 0.000 1.195 280 A CA -0.556 51.857 52.037 0.626 0.000 0.826 280 A CB 1.022 20.427 19.000 0.675 0.000 1.184 280 A HN 0.704 nan 8.150 nan 0.000 0.496 281 K N 2.294 123.034 120.400 0.566 0.000 2.507 281 K HA 0.607 4.927 4.320 0.001 0.000 0.252 281 K C -1.857 175.198 176.600 0.758 0.000 0.943 281 K CA -0.479 56.135 56.287 0.546 0.000 0.808 281 K CB 1.252 33.967 32.500 0.358 0.000 1.142 281 K HN 0.857 nan 8.250 nan 0.000 0.426 282 Y N -0.093 120.508 120.300 0.502 0.000 2.713 282 Y HA 0.491 5.041 4.550 0.001 0.000 0.335 282 Y C -1.908 173.894 175.900 -0.164 0.000 1.222 282 Y CA -1.516 56.753 58.100 0.281 0.000 1.061 282 Y CB 0.618 39.240 38.460 0.271 0.000 1.314 282 Y HN 0.524 nan 8.280 nan 0.000 0.453 283 R N 1.121 121.269 120.500 -0.587 0.000 2.445 283 R HA 0.601 4.941 4.340 0.001 0.000 0.308 283 R C -0.724 175.393 176.300 -0.305 0.000 0.961 283 R CA -0.787 54.817 56.100 -0.826 0.000 0.862 283 R CB 1.041 30.613 30.300 -1.214 0.000 1.144 283 R HN 0.796 nan 8.270 nan 0.000 0.447 284 N N 2.475 121.002 118.700 -0.288 0.000 2.322 284 N HA 0.108 4.848 4.740 0.001 0.000 0.270 284 N C 0.791 176.246 175.510 -0.092 0.000 1.286 284 N CA -0.088 52.911 53.050 -0.085 0.000 0.948 284 N CB 0.151 38.582 38.487 -0.095 0.000 1.164 284 N HN 0.639 nan 8.380 nan 0.000 0.551 285 A N -0.640 122.155 122.820 -0.043 0.000 2.019 285 A HA -0.160 4.161 4.320 0.001 0.000 0.219 285 A C 1.568 179.115 177.584 -0.061 0.000 1.164 285 A CA 1.089 53.100 52.037 -0.043 0.000 0.644 285 A CB -0.823 18.165 19.000 -0.021 0.000 0.805 285 A HN 0.717 nan 8.150 nan 0.000 0.449 286 N N -0.546 118.111 118.700 -0.071 0.000 2.550 286 N HA 0.018 4.758 4.740 0.001 0.000 0.186 286 N C 1.166 176.620 175.510 -0.093 0.000 1.110 286 N CA 1.085 54.094 53.050 -0.068 0.000 0.912 286 N CB 0.043 38.493 38.487 -0.062 0.000 0.968 286 N HN 0.679 nan 8.380 nan 0.000 0.448 287 G N 1.117 109.830 108.800 -0.146 0.000 2.136 287 G HA2 -0.209 3.752 3.960 0.001 0.000 0.242 287 G HA3 -0.209 3.752 3.960 0.001 0.000 0.242 287 G C -0.688 174.043 174.900 -0.282 0.000 0.989 287 G CA -0.128 44.848 45.100 -0.206 0.000 0.682 287 G HN 0.256 nan 8.290 nan 0.000 0.522 288 D N -0.356 119.887 120.400 -0.263 0.000 2.256 288 D HA 0.413 5.053 4.640 0.001 0.000 0.250 288 D C 0.302 176.379 176.300 -0.371 0.000 1.093 288 D CA -0.153 53.715 54.000 -0.221 0.000 0.882 288 D CB 0.580 41.301 40.800 -0.131 0.000 1.185 288 D HN 0.298 nan 8.370 nan 0.000 0.437 289 W N 1.648 122.890 121.300 -0.096 0.000 2.287 289 W HA 0.374 5.035 4.660 0.001 0.000 0.313 289 W C 0.111 176.522 176.519 -0.180 0.000 1.267 289 W CA -0.394 56.877 57.345 -0.124 0.000 1.201 289 W CB 0.513 29.938 29.460 -0.059 0.000 1.196 289 W HN 0.120 nan 8.180 nan 0.000 0.536 290 I N 2.942 123.458 120.570 -0.091 0.000 2.466 290 I HA 0.205 4.376 4.170 0.001 0.000 0.289 290 I C -0.524 175.595 176.117 0.004 0.000 1.026 290 I CA -0.802 60.389 61.300 -0.182 0.000 1.078 290 I CB 1.996 39.658 38.000 -0.564 0.000 1.249 290 I HN 0.324 nan 8.210 nan 0.000 0.429 291 E N 7.489 127.746 120.200 0.096 0.000 2.218 291 E HA 0.618 4.968 4.350 0.001 0.000 0.263 291 E C -1.432 175.262 176.600 0.157 0.000 0.879 291 E CA -0.729 55.776 56.400 0.174 0.000 0.762 291 E CB 1.206 30.992 29.700 0.143 0.000 1.166 291 E HN 0.568 nan 8.360 nan 0.000 0.415 292 K N 2.678 123.208 120.400 0.216 0.000 2.556 292 K HA 0.371 4.691 4.320 0.001 0.000 0.274 292 K C -0.857 175.879 176.600 0.227 0.000 0.966 292 K CA -1.053 55.343 56.287 0.182 0.000 0.865 292 K CB 1.551 34.140 32.500 0.148 0.000 1.444 292 K HN 0.342 nan 8.250 nan 0.000 0.433 293 Q N 0.972 120.894 119.800 0.202 0.000 2.259 293 Q HA 0.429 4.769 4.340 0.001 0.000 0.246 293 Q C -0.657 175.479 176.000 0.226 0.000 0.920 293 Q CA -0.485 55.471 55.803 0.255 0.000 0.895 293 Q CB 1.368 30.276 28.738 0.283 0.000 1.220 293 Q HN 0.437 nan 8.270 nan 0.000 0.439 294 I N 2.445 123.168 120.570 0.254 0.000 2.411 294 I HA 0.189 4.360 4.170 0.001 0.000 0.284 294 I C -0.182 175.884 176.117 -0.085 0.000 1.012 294 I CA -0.657 60.711 61.300 0.113 0.000 1.119 294 I CB 1.463 39.566 38.000 0.171 0.000 1.261 294 I HN 0.498 nan 8.210 nan 0.000 0.448 295 K N 5.085 125.283 120.400 -0.337 0.000 2.561 295 K HA 0.044 4.365 4.320 0.001 0.000 0.280 295 K C -0.434 175.875 176.600 -0.485 0.000 0.975 295 K CA 0.303 56.086 56.287 -0.840 0.000 1.024 295 K CB 0.513 32.697 32.500 -0.527 0.000 0.883 295 K HN 0.500 nan 8.250 nan 0.000 0.496 296 T N 7.160 121.408 114.554 -0.510 0.000 2.729 296 T HA 0.199 4.549 4.350 0.001 0.000 0.296 296 T C -2.368 172.276 174.700 -0.093 0.000 0.928 296 T CA -1.229 60.792 62.100 -0.132 0.000 1.045 296 T CB 0.957 69.858 68.868 0.054 0.000 0.902 296 T HN 0.532 nan 8.240 nan 0.000 0.500 297 P HA 0.040 nan 4.420 nan 0.000 0.262 297 P C 0.314 177.604 177.300 -0.016 0.000 1.182 297 P CA -0.283 62.786 63.100 -0.051 0.000 0.761 297 P CB 0.393 32.058 31.700 -0.057 0.000 0.795 298 L N 2.704 123.925 121.223 -0.004 0.000 2.543 298 L HA 0.191 4.532 4.340 0.001 0.000 0.285 298 L C 0.898 177.772 176.870 0.007 0.000 1.236 298 L CA 0.437 55.283 54.840 0.010 0.000 0.871 298 L CB 0.078 42.154 42.059 0.029 0.000 1.121 298 L HN 0.474 nan 8.230 nan 0.000 0.501 299 G N 2.355 111.140 108.800 -0.024 0.000 2.420 299 G HA2 0.465 4.425 3.960 0.001 0.000 0.331 299 G HA3 0.465 4.425 3.960 0.001 0.000 0.331 299 G C -1.762 173.085 174.900 -0.087 0.000 1.168 299 G CA -0.269 44.797 45.100 -0.058 0.000 0.936 299 G HN 0.694 nan 8.290 nan 0.000 0.479 300 D N -0.001 120.334 120.400 -0.108 0.000 2.764 300 D HA 0.276 4.916 4.640 0.001 0.000 0.227 300 D C -0.133 176.017 176.300 -0.250 0.000 1.347 300 D CA -0.599 53.341 54.000 -0.099 0.000 0.953 300 D CB 0.996 41.809 40.800 0.021 0.000 1.476 300 D HN 0.241 nan 8.370 nan 0.000 0.585 301 Y N 2.281 122.404 120.300 -0.295 0.000 2.373 301 Y HA 0.126 4.677 4.550 0.001 0.000 0.293 301 Y C 2.394 178.035 175.900 -0.431 0.000 1.129 301 Y CA 1.085 58.972 58.100 -0.354 0.000 1.226 301 Y CB -0.336 37.875 38.460 -0.414 0.000 1.000 301 Y HN 0.600 nan 8.280 nan 0.000 0.549 302 G N 0.303 108.818 108.800 -0.475 0.000 2.469 302 G HA2 -0.300 3.660 3.960 0.001 0.000 0.220 302 G HA3 -0.300 3.660 3.960 0.001 0.000 0.220 302 G C 1.734 176.610 174.900 -0.040 0.000 1.136 302 G CA 0.788 45.842 45.100 -0.077 0.000 0.759 302 G HN 0.327 nan 8.290 nan 0.000 0.562 303 R N -0.800 119.538 120.500 -0.271 0.000 2.276 303 R HA -0.142 4.199 4.340 0.001 0.000 0.243 303 R C 2.084 178.062 176.300 -0.538 0.000 1.161 303 R CA 1.033 56.838 56.100 -0.492 0.000 1.007 303 R CB -0.466 29.296 30.300 -0.898 0.000 0.867 303 R HN 0.508 nan 8.270 nan 0.000 0.472 304 F N 0.069 119.751 119.950 -0.446 0.000 2.102 304 F HA -0.240 4.287 4.527 0.001 0.000 0.298 304 F C 1.622 177.406 175.800 -0.027 0.000 1.105 304 F CA 1.422 59.334 58.000 -0.148 0.000 1.239 304 F CB -0.215 38.724 39.000 -0.101 0.000 0.991 304 F HN -0.099 nan 8.300 nan 0.000 0.474 305 Y N 1.061 121.539 120.300 0.297 0.000 2.181 305 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 305 Y C 2.274 178.227 175.900 0.089 0.000 1.146 305 Y CA 1.583 59.818 58.100 0.225 0.000 1.164 305 Y CB -1.253 37.370 38.460 0.272 0.000 0.982 305 Y HN 0.086 nan 8.280 nan 0.000 0.515 306 D N -0.431 120.076 120.400 0.178 0.000 2.239 306 D HA -0.208 4.432 4.640 0.001 0.000 0.202 306 D C 2.014 178.374 176.300 0.101 0.000 0.993 306 D CA 1.506 55.577 54.000 0.118 0.000 0.874 306 D CB -0.309 40.497 40.800 0.011 0.000 0.922 306 D HN 0.392 nan 8.370 nan 0.000 0.464 307 A N -0.146 122.662 122.820 -0.020 0.000 2.063 307 A HA 0.445 4.765 4.320 0.001 0.000 0.211 307 A C 2.125 179.658 177.584 -0.085 0.000 1.177 307 A CA 0.925 52.922 52.037 -0.066 0.000 0.759 307 A CB -0.102 18.826 19.000 -0.120 0.000 0.857 307 A HN 0.189 nan 8.150 nan 0.000 0.468 308 A N -0.886 121.874 122.820 -0.100 0.000 1.854 308 A HA -0.039 4.281 4.320 0.001 0.000 0.214 308 A C 2.076 179.725 177.584 0.109 0.000 1.192 308 A CA 1.499 53.526 52.037 -0.016 0.000 0.611 308 A CB -0.953 18.116 19.000 0.116 0.000 0.832 308 A HN 0.716 nan 8.150 nan 0.000 0.442 309 Y N 1.026 121.378 120.300 0.086 0.000 2.256 309 Y HA -0.210 4.340 4.550 0.001 0.000 0.288 309 Y C 1.552 177.470 175.900 0.030 0.000 1.155 309 Y CA 1.984 60.126 58.100 0.069 0.000 1.203 309 Y CB -0.450 38.057 38.460 0.077 0.000 0.980 309 Y HN 0.413 nan 8.280 nan 0.000 0.530 310 D N -1.258 119.140 120.400 -0.005 0.000 2.378 310 D HA -0.055 4.585 4.640 0.001 0.000 0.227 310 D C 1.326 177.555 176.300 -0.119 0.000 1.012 310 D CA 1.372 55.320 54.000 -0.087 0.000 0.905 310 D CB 0.163 40.970 40.800 0.011 0.000 0.895 310 D HN 0.380 nan 8.370 nan 0.000 0.532 311 T N -1.281 113.207 114.554 -0.110 0.000 2.964 311 T HA 0.128 4.479 4.350 0.001 0.000 0.249 311 T C 1.485 176.131 174.700 -0.090 0.000 1.000 311 T CA -0.187 61.864 62.100 -0.081 0.000 0.992 311 T CB 0.485 69.325 68.868 -0.047 0.000 1.087 311 T HN -0.017 nan 8.240 nan 0.000 0.489 312 I N 0.924 121.426 120.570 -0.113 0.000 2.235 312 I HA 0.036 4.206 4.170 0.001 0.000 0.241 312 I C 2.317 178.347 176.117 -0.145 0.000 1.085 312 I CA 0.866 62.109 61.300 -0.094 0.000 1.378 312 I CB -0.354 37.618 38.000 -0.045 0.000 1.076 312 I HN 0.072 nan 8.210 nan 0.000 0.415 313 V N -0.117 119.624 119.914 -0.288 0.000 2.825 313 V HA -0.026 4.095 4.120 0.001 0.000 0.246 313 V C 1.733 177.700 176.094 -0.212 0.000 1.068 313 V CA 1.526 63.665 62.300 -0.268 0.000 1.088 313 V CB -0.287 31.290 31.823 -0.409 0.000 0.733 313 V HN 0.386 nan 8.190 nan 0.000 0.468 314 N N 0.277 118.834 118.700 -0.239 0.000 2.420 314 N HA 0.304 5.044 4.740 0.001 0.000 0.185 314 N C 1.293 176.747 175.510 -0.093 0.000 1.033 314 N CA 1.304 54.270 53.050 -0.141 0.000 0.879 314 N CB 0.296 38.704 38.487 -0.131 0.000 1.071 314 N HN 0.521 nan 8.380 nan 0.000 0.437 315 G N -0.496 108.247 108.800 -0.095 0.000 2.154 315 G HA2 -0.098 3.863 3.960 0.001 0.000 0.186 315 G HA3 -0.098 3.863 3.960 0.001 0.000 0.186 315 G C 0.248 175.120 174.900 -0.047 0.000 1.000 315 G CA 0.007 45.070 45.100 -0.061 0.000 0.664 315 G HN 0.582 nan 8.290 nan 0.000 0.513 316 A N 0.786 123.575 122.820 -0.052 0.000 2.433 316 A HA 0.581 4.901 4.320 0.001 0.000 0.250 316 A C -0.933 176.631 177.584 -0.033 0.000 1.113 316 A CA 0.153 52.168 52.037 -0.036 0.000 0.794 316 A CB -0.162 18.818 19.000 -0.032 0.000 1.067 316 A HN 0.408 nan 8.150 nan 0.000 0.510 317 P HA 0.100 nan 4.420 nan 0.000 0.267 317 P C -0.662 176.618 177.300 -0.033 0.000 1.205 317 P CA -0.101 62.984 63.100 -0.026 0.000 0.765 317 P CB 0.383 32.070 31.700 -0.021 0.000 0.828 318 K N 2.888 123.268 120.400 -0.034 0.000 2.472 318 K HA -0.053 4.268 4.320 0.001 0.000 0.280 318 K C 1.383 177.952 176.600 -0.052 0.000 1.028 318 K CA -0.466 55.795 56.287 -0.044 0.000 1.045 318 K CB 0.115 32.596 32.500 -0.033 0.000 0.902 318 K HN 0.237 nan 8.250 nan 0.000 0.478 319 L N 5.421 126.594 121.223 -0.083 0.000 1.997 319 L HA -0.152 4.188 4.340 0.001 0.000 0.216 319 L C 0.215 177.055 176.870 -0.050 0.000 1.074 319 L CA 1.856 56.651 54.840 -0.075 0.000 0.763 319 L CB 0.000 41.958 42.059 -0.168 0.000 0.890 319 L HN 0.462 nan 8.230 nan 0.000 0.434 320 V N 1.909 121.798 119.914 -0.042 0.000 2.320 320 V HA 0.170 4.291 4.120 0.001 0.000 0.265 320 V C 0.438 176.501 176.094 -0.052 0.000 1.048 320 V CA -0.870 61.408 62.300 -0.037 0.000 0.865 320 V CB 0.267 32.086 31.823 -0.005 0.000 1.043 320 V HN 0.249 nan 8.190 nan 0.000 0.474 321 K N 2.812 123.182 120.400 -0.051 0.000 2.469 321 K HA 0.020 4.340 4.320 0.001 0.000 0.274 321 K C 0.546 177.113 176.600 -0.055 0.000 0.983 321 K CA -0.066 56.195 56.287 -0.044 0.000 0.974 321 K CB 0.685 33.164 32.500 -0.035 0.000 0.913 321 K HN 0.534 nan 8.250 nan 0.000 0.493 322 D N 2.029 122.403 120.400 -0.044 0.000 2.092 322 D HA -0.157 4.483 4.640 0.001 0.000 0.193 322 D C 1.224 177.504 176.300 -0.033 0.000 0.994 322 D CA 1.442 55.414 54.000 -0.045 0.000 0.828 322 D CB 0.123 40.913 40.800 -0.017 0.000 0.963 322 D HN 0.554 nan 8.370 nan 0.000 0.450 323 E N 0.333 120.522 120.200 -0.019 0.000 2.273 323 E HA -0.210 4.141 4.350 0.001 0.000 0.198 323 E C 1.770 178.361 176.600 -0.015 0.000 1.002 323 E CA 0.839 57.232 56.400 -0.012 0.000 0.828 323 E CB -0.055 29.638 29.700 -0.013 0.000 0.747 323 E HN 0.514 nan 8.360 nan 0.000 0.491 324 E N 0.729 120.911 120.200 -0.030 0.000 2.014 324 E HA -0.070 4.281 4.350 0.001 0.000 0.190 324 E C 2.228 178.799 176.600 -0.049 0.000 0.980 324 E CA 0.663 57.041 56.400 -0.035 0.000 0.807 324 E CB -0.196 29.475 29.700 -0.050 0.000 0.770 324 E HN 0.169 nan 8.360 nan 0.000 0.451 325 A N 1.512 124.280 122.820 -0.088 0.000 1.958 325 A HA -0.206 4.115 4.320 0.001 0.000 0.221 325 A C 2.448 180.006 177.584 -0.044 0.000 1.178 325 A CA 1.794 53.754 52.037 -0.128 0.000 0.642 325 A CB -0.941 17.886 19.000 -0.288 0.000 0.816 325 A HN 0.222 nan 8.150 nan 0.000 0.453 326 V N -0.799 119.110 119.914 -0.009 0.000 2.453 326 V HA -0.139 3.982 4.120 0.001 0.000 0.247 326 V C 2.375 178.502 176.094 0.054 0.000 1.048 326 V CA 2.938 65.272 62.300 0.057 0.000 1.049 326 V CB -0.810 31.049 31.823 0.060 0.000 0.672 326 V HN 0.593 nan 8.190 nan 0.000 0.457 327 T N 0.987 115.557 114.554 0.028 0.000 2.821 327 T HA -0.125 4.226 4.350 0.001 0.000 0.267 327 T C 1.689 176.403 174.700 0.023 0.000 1.046 327 T CA 1.795 63.915 62.100 0.034 0.000 1.139 327 T CB -0.443 68.438 68.868 0.021 0.000 0.871 327 T HN 0.531 nan 8.240 nan 0.000 0.454 328 N N 1.361 120.054 118.700 -0.011 0.000 2.007 328 N HA -0.061 4.679 4.740 0.001 0.000 0.197 328 N C 1.652 177.118 175.510 -0.073 0.000 1.050 328 N CA 1.095 54.110 53.050 -0.060 0.000 0.856 328 N CB -0.606 37.830 38.487 -0.086 0.000 1.050 328 N HN 0.208 nan 8.380 nan 0.000 0.423 329 I N 1.322 121.889 120.570 -0.005 0.000 2.423 329 I HA -0.187 3.984 4.170 0.001 0.000 0.254 329 I C 2.234 178.362 176.117 0.019 0.000 1.151 329 I CA 1.003 62.315 61.300 0.021 0.000 1.421 329 I CB -0.483 37.608 38.000 0.151 0.000 1.079 329 I HN 0.304 nan 8.210 nan 0.000 0.431 330 E N 0.792 121.021 120.200 0.049 0.000 2.031 330 E HA -0.212 4.139 4.350 0.001 0.000 0.193 330 E C 2.289 178.928 176.600 0.066 0.000 0.994 330 E CA 1.296 57.741 56.400 0.075 0.000 0.800 330 E CB 0.077 29.855 29.700 0.130 0.000 0.752 330 E HN 0.297 nan 8.360 nan 0.000 0.447 331 I N 0.991 121.618 120.570 0.095 0.000 2.208 331 I HA -0.262 3.908 4.170 0.001 0.000 0.245 331 I C 2.468 178.664 176.117 0.133 0.000 1.097 331 I CA 0.901 62.314 61.300 0.189 0.000 1.363 331 I CB -1.121 36.966 38.000 0.146 0.000 1.051 331 I HN 0.219 nan 8.210 nan 0.000 0.413 332 L N 0.708 121.841 121.223 -0.150 0.000 1.989 332 L HA -0.208 4.132 4.340 0.001 0.000 0.211 332 L C 2.671 179.515 176.870 -0.045 0.000 1.071 332 L CA 1.823 56.412 54.840 -0.418 0.000 0.749 332 L CB -0.963 40.499 42.059 -0.995 0.000 0.890 332 L HN 0.317 nan 8.230 nan 0.000 0.431 333 E N -0.361 119.861 120.200 0.036 0.000 2.110 333 E HA -0.240 4.111 4.350 0.001 0.000 0.193 333 E C 1.666 178.275 176.600 0.014 0.000 0.988 333 E CA 1.480 57.970 56.400 0.151 0.000 0.804 333 E CB 0.008 29.750 29.700 0.071 0.000 0.745 333 E HN 0.533 nan 8.360 nan 0.000 0.458 334 N N -0.365 118.213 118.700 -0.204 0.000 2.457 334 N HA -0.012 4.728 4.740 0.001 0.000 0.180 334 N C 1.451 176.531 175.510 -0.717 0.000 1.050 334 N CA 0.792 53.555 53.050 -0.478 0.000 0.906 334 N CB -0.016 37.827 38.487 -1.072 0.000 0.968 334 N HN 0.214 nan 8.380 nan 0.000 0.445 335 G N -1.270 106.941 108.800 -0.982 0.000 2.625 335 G HA2 -0.147 3.814 3.960 0.001 0.000 0.214 335 G HA3 -0.147 3.814 3.960 0.001 0.000 0.214 335 G C 0.619 174.858 174.900 -1.102 0.000 1.132 335 G CA 0.439 44.382 45.100 -1.929 0.000 0.782 335 G HN 0.260 nan 8.290 nan 0.000 0.538 336 F N -0.176 119.554 119.950 -0.366 0.000 2.727 336 F HA 0.394 4.921 4.527 0.001 0.000 0.302 336 F C 2.368 178.074 175.800 -0.156 0.000 1.107 336 F CA -0.118 57.775 58.000 -0.177 0.000 1.277 336 F CB 0.263 39.228 39.000 -0.058 0.000 1.079 336 F HN 0.107 nan 8.300 nan 0.000 0.594 337 A N 0.517 123.304 122.820 -0.056 0.000 2.259 337 A HA 0.434 4.755 4.320 0.001 0.000 0.212 337 A C 0.969 178.535 177.584 -0.031 0.000 1.178 337 A CA 1.170 53.176 52.037 -0.052 0.000 0.734 337 A CB -1.028 17.901 19.000 -0.118 0.000 0.774 337 A HN 0.214 nan 8.150 nan 0.000 0.481 338 A N -1.166 121.630 122.820 -0.040 0.000 2.605 338 A HA 0.607 4.928 4.320 0.001 0.000 0.294 338 A C -3.260 174.313 177.584 -0.018 0.000 1.062 338 A CA -1.276 50.752 52.037 -0.014 0.000 0.682 338 A CB 0.319 19.320 19.000 0.001 0.000 1.278 338 A HN 0.015 nan 8.150 nan 0.000 0.410 339 P HA 0.261 nan 4.420 nan 0.000 0.267 339 P C 0.142 177.440 177.300 -0.002 0.000 1.209 339 P CA 0.237 63.342 63.100 0.009 0.000 0.763 339 P CB 0.937 32.647 31.700 0.017 0.000 0.816 340 S N 4.013 119.704 115.700 -0.014 0.000 2.572 340 S HA 0.322 4.792 4.470 0.001 0.000 0.279 340 S C -1.978 172.631 174.600 0.014 0.000 1.341 340 S CA -0.861 57.334 58.200 -0.009 0.000 1.043 340 S CB -0.601 62.584 63.200 -0.026 0.000 0.887 340 S HN 0.215 nan 8.310 nan 0.000 0.516 341 P HA 0.508 nan 4.420 nan 0.000 0.282 341 P C -1.208 176.126 177.300 0.058 0.000 1.259 341 P CA -0.593 62.534 63.100 0.045 0.000 0.826 341 P CB 1.372 33.099 31.700 0.045 0.000 1.064 342 S N -0.731 115.033 115.700 0.107 0.000 2.671 342 S HA 0.728 5.199 4.470 0.001 0.000 0.277 342 S C -1.228 173.483 174.600 0.184 0.000 1.165 342 S CA -0.741 57.536 58.200 0.129 0.000 0.822 342 S CB 0.982 64.253 63.200 0.119 0.000 1.150 342 S HN 0.133 nan 8.310 nan 0.000 0.479 343 V N 1.943 121.955 119.914 0.163 0.000 2.577 343 V HA 0.548 4.669 4.120 0.001 0.000 0.303 343 V C -1.802 174.422 176.094 0.216 0.000 1.042 343 V CA -0.550 61.826 62.300 0.126 0.000 0.872 343 V CB 1.344 33.179 31.823 0.021 0.000 0.998 343 V HN 0.904 nan 8.190 nan 0.000 0.423 344 Y N 5.032 125.389 120.300 0.095 0.000 2.338 344 Y HA 0.503 5.054 4.550 0.001 0.000 0.328 344 Y C 0.215 176.133 175.900 0.030 0.000 0.965 344 Y CA -1.130 57.040 58.100 0.116 0.000 1.208 344 Y CB 1.135 39.771 38.460 0.293 0.000 1.132 344 Y HN 0.549 nan 8.280 nan 0.000 0.469 345 K N 6.608 126.762 120.400 -0.409 0.000 2.368 345 K HA 0.224 4.544 4.320 0.001 0.000 0.282 345 K C -0.780 175.383 176.600 -0.728 0.000 1.035 345 K CA -0.481 55.545 56.287 -0.435 0.000 0.973 345 K CB 0.981 33.333 32.500 -0.247 0.000 0.957 345 K HN 0.572 nan 8.250 nan 0.000 0.474 346 L N 2.622 123.549 121.223 -0.493 0.000 2.334 346 L HA 0.284 4.624 4.340 0.001 0.000 0.277 346 L C 0.445 177.180 176.870 -0.226 0.000 1.075 346 L CA -0.111 54.497 54.840 -0.386 0.000 0.804 346 L CB 1.199 43.126 42.059 -0.220 0.000 1.174 346 L HN 0.651 nan 8.230 nan 0.000 0.438 347 E N 0.952 121.064 120.200 -0.146 0.000 2.243 347 E HA 0.628 4.979 4.350 0.001 0.000 0.260 347 E C -0.547 176.013 176.600 -0.068 0.000 0.985 347 E CA -0.615 55.736 56.400 -0.082 0.000 0.858 347 E CB 1.711 31.391 29.700 -0.034 0.000 1.210 347 E HN 0.660 nan 8.360 nan 0.000 0.411 348 A N 2.260 125.041 122.820 -0.065 0.000 2.477 348 A HA 0.268 4.589 4.320 0.001 0.000 0.246 348 A C -0.239 177.241 177.584 -0.173 0.000 1.078 348 A CA -0.168 51.796 52.037 -0.121 0.000 0.770 348 A CB -0.069 18.855 19.000 -0.127 0.000 1.011 348 A HN 0.622 nan 8.150 nan 0.000 0.494 349 L N 2.520 123.611 121.223 -0.219 0.000 2.436 349 L HA 0.360 4.701 4.340 0.001 0.000 0.265 349 L C -0.236 176.389 176.870 -0.407 0.000 1.168 349 L CA -0.116 54.611 54.840 -0.187 0.000 0.815 349 L CB 0.553 42.554 42.059 -0.096 0.000 1.109 349 L HN 0.736 nan 8.230 nan 0.000 0.462 350 H N 4.138 123.224 119.070 0.026 0.000 3.128 350 H HA 0.528 5.084 4.556 0.001 0.000 0.336 350 H C -1.065 174.279 175.328 0.027 0.000 1.026 350 H CA -0.407 55.654 56.048 0.023 0.000 1.376 350 H CB 1.532 31.306 29.762 0.020 0.000 1.882 350 H HN 0.399 nan 8.280 nan 0.000 0.479 351 L N 0.000 121.318 121.223 0.158 0.000 2.949 351 L HA 0.000 4.341 4.340 0.001 0.000 0.249 351 L CA 0.000 54.899 54.840 0.099 0.000 0.813 351 L CB 0.000 42.103 42.059 0.073 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502