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 1ikg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.889 176.870 0.032 0.000 1.165 3 L CA 0.000 54.875 54.840 0.058 0.000 0.813 3 L CB 0.000 42.115 42.059 0.093 0.000 0.961 4 P HA 0.387 nan 4.420 nan 0.000 0.274 4 P C -0.704 176.588 177.300 -0.013 0.000 1.256 4 P CA -0.538 62.566 63.100 0.007 0.000 0.795 4 P CB 0.754 32.456 31.700 0.005 0.000 1.038 5 A N 1.786 124.597 122.820 -0.015 0.000 2.440 5 A HA 0.415 4.739 4.320 0.007 0.000 0.251 5 A C -2.095 175.444 177.584 -0.075 0.000 1.089 5 A CA -1.094 50.927 52.037 -0.027 0.000 0.779 5 A CB -1.197 17.807 19.000 0.008 0.000 1.022 5 A HN 0.396 nan 8.150 nan 0.000 0.492 6 P HA 0.118 nan 4.420 nan 0.000 0.269 6 P C -0.806 176.418 177.300 -0.127 0.000 1.209 6 P CA 0.168 63.105 63.100 -0.271 0.000 0.776 6 P CB 0.517 31.815 31.700 -0.670 0.000 0.876 7 D N 1.651 121.993 120.400 -0.097 0.000 2.473 7 D HA 0.094 4.738 4.640 0.007 0.000 0.226 7 D C 0.212 176.503 176.300 -0.014 0.000 1.089 7 D CA -0.109 53.870 54.000 -0.034 0.000 0.883 7 D CB -0.025 40.753 40.800 -0.037 0.000 1.029 7 D HN 0.085 nan 8.370 nan 0.000 0.517 8 D N 1.422 121.846 120.400 0.040 0.000 2.144 8 D HA -0.114 4.530 4.640 0.007 0.000 0.199 8 D C 1.600 177.911 176.300 0.019 0.000 0.984 8 D CA 1.115 55.150 54.000 0.058 0.000 0.834 8 D CB 0.217 41.076 40.800 0.098 0.000 0.955 8 D HN 0.399 nan 8.370 nan 0.000 0.465 9 T N -0.623 113.935 114.554 0.006 0.000 2.821 9 T HA -0.067 4.287 4.350 0.007 0.000 0.267 9 T C 1.930 176.623 174.700 -0.013 0.000 1.046 9 T CA 1.380 63.475 62.100 -0.008 0.000 1.139 9 T CB -0.520 68.341 68.868 -0.012 0.000 0.871 9 T HN 0.262 nan 8.240 nan 0.000 0.454 10 G N 1.177 109.967 108.800 -0.016 0.000 2.402 10 G HA2 -0.088 3.876 3.960 0.007 0.000 0.216 10 G HA3 -0.088 3.876 3.960 0.007 0.000 0.216 10 G C 1.496 176.383 174.900 -0.021 0.000 1.162 10 G CA 0.337 45.424 45.100 -0.022 0.000 0.777 10 G HN 0.429 nan 8.290 nan 0.000 0.539 11 L N 0.072 121.283 121.223 -0.021 0.000 2.046 11 L HA -0.154 4.191 4.340 0.007 0.000 0.208 11 L C 2.978 179.849 176.870 0.001 0.000 1.077 11 L CA 1.686 56.516 54.840 -0.017 0.000 0.747 11 L CB -0.462 41.590 42.059 -0.012 0.000 0.896 11 L HN 0.346 nan 8.230 nan 0.000 0.432 12 Q N 0.182 119.985 119.800 0.005 0.000 2.096 12 Q HA -0.246 4.099 4.340 0.007 0.000 0.204 12 Q C 2.253 178.270 176.000 0.028 0.000 0.982 12 Q CA 1.933 57.742 55.803 0.011 0.000 0.850 12 Q CB -0.092 28.640 28.738 -0.011 0.000 0.901 12 Q HN 0.505 nan 8.270 nan 0.000 0.422 13 A N -0.075 122.754 122.820 0.015 0.000 1.930 13 A HA -0.111 4.213 4.320 0.007 0.000 0.217 13 A C 2.221 179.838 177.584 0.055 0.000 1.175 13 A CA 1.405 53.466 52.037 0.040 0.000 0.627 13 A CB -0.699 18.307 19.000 0.011 0.000 0.815 13 A HN 0.308 nan 8.150 nan 0.000 0.443 14 V N 0.426 120.350 119.914 0.017 0.000 2.255 14 V HA -0.287 3.837 4.120 0.007 0.000 0.247 14 V C 2.599 178.704 176.094 0.018 0.000 1.051 14 V CA 2.081 64.380 62.300 -0.002 0.000 1.018 14 V CB -0.829 30.973 31.823 -0.035 0.000 0.641 14 V HN 0.584 nan 8.190 nan 0.000 0.445 15 L N -0.721 120.523 121.223 0.035 0.000 2.012 15 L HA -0.247 4.097 4.340 0.007 0.000 0.210 15 L C 2.608 179.518 176.870 0.067 0.000 1.073 15 L CA 2.279 57.146 54.840 0.045 0.000 0.748 15 L CB -0.973 41.117 42.059 0.052 0.000 0.891 15 L HN 0.421 nan 8.230 nan 0.000 0.431 16 H N 0.089 119.154 119.070 -0.009 0.000 2.352 16 H HA -0.158 4.402 4.556 0.007 0.000 0.299 16 H C 2.249 177.570 175.328 -0.011 0.000 1.097 16 H CA 2.171 58.213 56.048 -0.010 0.000 1.311 16 H CB -0.088 29.667 29.762 -0.011 0.000 1.377 16 H HN 0.147 nan 8.280 nan 0.000 0.504 17 T N -0.004 114.563 114.554 0.022 0.000 2.746 17 T HA -0.140 4.214 4.350 0.007 0.000 0.267 17 T C 2.233 176.900 174.700 -0.054 0.000 1.039 17 T CA 1.246 63.325 62.100 -0.034 0.000 1.142 17 T CB -0.666 68.200 68.868 -0.002 0.000 0.866 17 T HN 0.536 nan 8.240 nan 0.000 0.444 18 A N 1.129 123.932 122.820 -0.028 0.000 1.908 18 A HA -0.031 4.293 4.320 0.007 0.000 0.218 18 A C 2.187 179.748 177.584 -0.038 0.000 1.181 18 A CA 1.251 53.280 52.037 -0.013 0.000 0.627 18 A CB -0.788 18.221 19.000 0.016 0.000 0.818 18 A HN 0.353 nan 8.150 nan 0.000 0.445 19 L N 0.621 121.799 121.223 -0.074 0.000 2.046 19 L HA -0.159 4.185 4.340 0.007 0.000 0.208 19 L C 2.979 179.773 176.870 -0.126 0.000 1.077 19 L CA 2.329 57.109 54.840 -0.101 0.000 0.747 19 L CB -0.727 41.253 42.059 -0.132 0.000 0.896 19 L HN 0.591 nan 8.230 nan 0.000 0.432 20 S N -1.340 114.254 115.700 -0.176 0.000 2.469 20 S HA -0.227 4.247 4.470 0.007 0.000 0.238 20 S C 1.664 176.214 174.600 -0.083 0.000 0.998 20 S CA 1.091 59.203 58.200 -0.147 0.000 0.957 20 S CB -0.396 62.707 63.200 -0.162 0.000 0.764 20 S HN 0.625 nan 8.310 nan 0.000 0.514 21 Q N 0.019 119.782 119.800 -0.061 0.000 2.319 21 Q HA 0.386 4.730 4.340 0.007 0.000 0.202 21 Q C 1.253 177.239 176.000 -0.023 0.000 0.896 21 Q CA 0.309 56.093 55.803 -0.032 0.000 0.942 21 Q CB 0.687 29.417 28.738 -0.014 0.000 1.083 21 Q HN 0.761 nan 8.270 nan 0.000 0.510 22 G N 0.316 109.094 108.800 -0.037 0.000 2.318 22 G HA2 -0.151 3.813 3.960 0.007 0.000 0.172 22 G HA3 -0.151 3.813 3.960 0.007 0.000 0.172 22 G C 0.097 174.973 174.900 -0.039 0.000 1.002 22 G CA -0.288 44.789 45.100 -0.038 0.000 0.697 22 G HN 0.373 nan 8.290 nan 0.000 0.483 23 A N 0.973 123.779 122.820 -0.024 0.000 2.404 23 A HA 0.709 5.033 4.320 0.007 0.000 0.273 23 A C -0.460 177.098 177.584 -0.043 0.000 1.144 23 A CA -0.461 51.567 52.037 -0.015 0.000 0.806 23 A CB 0.761 19.772 19.000 0.019 0.000 1.080 23 A HN 0.062 nan 8.150 nan 0.000 0.509 24 P HA 0.007 nan 4.420 nan 0.000 0.217 24 P C 0.776 178.049 177.300 -0.045 0.000 1.150 24 P CA 1.732 64.770 63.100 -0.104 0.000 0.832 24 P CB 0.280 31.864 31.700 -0.194 0.000 0.787 25 G N -2.044 106.754 108.800 -0.002 0.000 2.690 25 G HA2 0.683 4.647 3.960 0.007 0.000 0.293 25 G HA3 0.683 4.647 3.960 0.007 0.000 0.293 25 G C -1.942 172.973 174.900 0.025 0.000 1.399 25 G CA -0.194 44.916 45.100 0.017 0.000 0.890 25 G HN 0.158 nan 8.290 nan 0.000 0.485 26 A N 0.497 123.333 122.820 0.027 0.000 2.574 26 A HA 0.925 5.249 4.320 0.007 0.000 0.297 26 A C -0.542 177.058 177.584 0.028 0.000 1.062 26 A CA -0.385 51.669 52.037 0.028 0.000 0.686 26 A CB 1.565 20.585 19.000 0.032 0.000 1.285 26 A HN 1.822 nan 8.150 nan 0.000 0.403 27 M N 0.372 119.984 119.600 0.019 0.000 2.682 27 M HA 0.869 5.353 4.480 0.007 0.000 0.272 27 M C -1.573 174.746 176.300 0.032 0.000 1.232 27 M CA -0.964 54.353 55.300 0.029 0.000 0.849 27 M CB 1.884 34.506 32.600 0.037 0.000 1.695 27 M HN 1.315 nan 8.290 nan 0.000 0.481 28 V N 0.528 120.472 119.914 0.049 0.000 3.048 28 V HA 0.766 4.890 4.120 0.007 0.000 0.303 28 V C -1.959 174.182 176.094 0.078 0.000 1.214 28 V CA -0.339 61.998 62.300 0.062 0.000 0.984 28 V CB 2.721 34.568 31.823 0.038 0.000 1.054 28 V HN 1.017 nan 8.190 nan 0.000 0.430 29 R N 4.178 124.737 120.500 0.098 0.000 2.575 29 R HA 0.839 5.183 4.340 0.007 0.000 0.293 29 R C -2.144 174.207 176.300 0.085 0.000 0.983 29 R CA -0.424 55.738 56.100 0.104 0.000 0.887 29 R CB 2.233 32.610 30.300 0.129 0.000 1.184 29 R HN 0.613 nan 8.270 nan 0.000 0.445 30 V N 3.492 123.447 119.914 0.068 0.000 2.555 30 V HA 0.335 4.459 4.120 0.007 0.000 0.302 30 V C -0.667 175.460 176.094 0.056 0.000 1.038 30 V CA -0.722 61.574 62.300 -0.006 0.000 0.887 30 V CB 1.957 33.678 31.823 -0.170 0.000 0.991 30 V HN 0.770 nan 8.190 nan 0.000 0.434 31 D N 3.025 123.451 120.400 0.042 0.000 2.472 31 D HA 0.215 4.859 4.640 0.007 0.000 0.234 31 D C -0.902 175.422 176.300 0.040 0.000 1.088 31 D CA -0.167 53.876 54.000 0.072 0.000 0.882 31 D CB 1.764 42.618 40.800 0.090 0.000 1.037 31 D HN 0.591 nan 8.370 nan 0.000 0.520 32 D N 2.268 122.698 120.400 0.050 0.000 2.524 32 D HA 0.023 4.667 4.640 0.007 0.000 0.222 32 D C 0.540 176.870 176.300 0.050 0.000 1.142 32 D CA -0.266 53.745 54.000 0.018 0.000 0.973 32 D CB -0.445 40.349 40.800 -0.012 0.000 1.025 32 D HN 0.407 nan 8.370 nan 0.000 0.519 33 N N 3.153 121.884 118.700 0.050 0.000 2.714 33 N HA -0.296 4.449 4.740 0.007 0.000 0.252 33 N C 0.807 176.345 175.510 0.048 0.000 1.014 33 N CA 0.734 53.814 53.050 0.050 0.000 0.735 33 N CB -0.871 37.643 38.487 0.045 0.000 0.924 33 N HN 0.735 nan 8.380 nan 0.000 0.540 34 G N -1.679 107.152 108.800 0.052 0.000 2.213 34 G HA2 -0.238 3.726 3.960 0.007 0.000 0.236 34 G HA3 -0.238 3.726 3.960 0.007 0.000 0.236 34 G C 0.061 174.990 174.900 0.048 0.000 0.991 34 G CA 0.436 45.564 45.100 0.046 0.000 0.629 34 G HN 0.493 nan 8.290 nan 0.000 0.517 35 T N 1.619 116.212 114.554 0.065 0.000 2.770 35 T HA 0.651 5.006 4.350 0.007 0.000 0.283 35 T C 0.396 175.165 174.700 0.114 0.000 0.988 35 T CA -0.294 61.845 62.100 0.064 0.000 0.957 35 T CB 1.628 70.538 68.868 0.072 0.000 0.930 35 T HN 0.342 nan 8.240 nan 0.000 0.443 36 I N 3.549 124.156 120.570 0.062 0.000 2.440 36 I HA 0.323 4.498 4.170 0.007 0.000 0.294 36 I C 0.490 176.633 176.117 0.045 0.000 0.995 36 I CA -0.688 60.667 61.300 0.092 0.000 1.306 36 I CB 0.730 38.759 38.000 0.050 0.000 1.407 36 I HN 0.498 nan 8.210 nan 0.000 0.501 37 H N 5.893 124.962 119.070 -0.002 0.000 2.529 37 H HA 0.420 4.981 4.556 0.007 0.000 0.348 37 H C -1.002 174.329 175.328 0.006 0.000 1.079 37 H CA -0.782 55.261 56.048 -0.008 0.000 1.198 37 H CB 2.150 31.895 29.762 -0.028 0.000 1.521 37 H HN 0.559 nan 8.280 nan 0.000 0.514 38 Q N 2.787 122.643 119.800 0.094 0.000 2.268 38 Q HA 0.534 4.878 4.340 0.007 0.000 0.266 38 Q C -2.101 173.933 176.000 0.056 0.000 1.006 38 Q CA -0.949 54.899 55.803 0.076 0.000 0.824 38 Q CB 2.124 30.900 28.738 0.063 0.000 1.306 38 Q HN 0.335 nan 8.270 nan 0.000 0.424 39 L N 1.567 122.824 121.223 0.056 0.000 2.424 39 L HA 0.801 5.145 4.340 0.007 0.000 0.258 39 L C -0.841 176.056 176.870 0.045 0.000 0.995 39 L CA -0.233 54.633 54.840 0.044 0.000 0.821 39 L CB 2.542 44.625 42.059 0.040 0.000 1.383 39 L HN 0.963 nan 8.230 nan 0.000 0.410 40 S N -0.039 115.686 115.700 0.041 0.000 2.550 40 S HA 0.865 5.339 4.470 0.007 0.000 0.270 40 S C -1.265 173.360 174.600 0.042 0.000 1.145 40 S CA -0.816 57.410 58.200 0.043 0.000 0.852 40 S CB 2.438 65.666 63.200 0.047 0.000 1.119 40 S HN 0.662 nan 8.310 nan 0.000 0.465 41 E N -0.072 120.154 120.200 0.043 0.000 2.372 41 E HA 0.582 4.936 4.350 0.007 0.000 0.279 41 E C -0.101 176.520 176.600 0.035 0.000 0.946 41 E CA -0.055 56.374 56.400 0.048 0.000 0.769 41 E CB 1.605 31.350 29.700 0.075 0.000 1.230 41 E HN 1.629 nan 8.360 nan 0.000 0.442 42 G N 0.373 109.188 108.800 0.026 0.000 2.582 42 G HA2 -0.065 3.899 3.960 0.007 0.000 0.222 42 G HA3 -0.065 3.899 3.960 0.007 0.000 0.222 42 G C -0.901 174.005 174.900 0.010 0.000 1.311 42 G CA -0.505 44.600 45.100 0.008 0.000 0.915 42 G HN 1.095 nan 8.290 nan 0.000 0.528 43 V N -2.815 117.098 119.914 -0.001 0.000 2.628 43 V HA 0.890 5.014 4.120 0.007 0.000 0.306 43 V C 1.170 177.293 176.094 0.048 0.000 1.045 43 V CA 0.445 62.750 62.300 0.008 0.000 0.905 43 V CB 0.999 32.806 31.823 -0.026 0.000 0.997 43 V HN 2.563 nan 8.190 nan 0.000 0.436 44 A N 2.014 124.875 122.820 0.069 0.000 1.935 44 A HA 0.140 4.464 4.320 0.007 0.000 0.214 44 A C 0.934 178.623 177.584 0.177 0.000 1.178 44 A CA 1.404 53.508 52.037 0.112 0.000 0.640 44 A CB -0.248 18.796 19.000 0.074 0.000 0.825 44 A HN 0.963 nan 8.150 nan 0.000 0.447 45 D N -0.932 119.544 120.400 0.127 0.000 2.542 45 D HA 0.201 4.845 4.640 0.007 0.000 0.252 45 D C 0.969 177.299 176.300 0.051 0.000 1.222 45 D CA -0.534 53.575 54.000 0.181 0.000 0.895 45 D CB 1.010 41.872 40.800 0.104 0.000 1.207 45 D HN 0.349 nan 8.370 nan 0.000 0.558 46 R N 2.861 123.301 120.500 -0.099 0.000 2.235 46 R HA 0.077 4.422 4.340 0.007 0.000 0.213 46 R C 1.085 177.305 176.300 -0.134 0.000 1.059 46 R CA 0.999 56.949 56.100 -0.251 0.000 0.997 46 R CB 0.041 29.976 30.300 -0.609 0.000 0.884 46 R HN 0.212 nan 8.270 nan 0.000 0.462 47 A N 1.360 124.154 122.820 -0.043 0.000 1.943 47 A HA -0.053 4.271 4.320 0.007 0.000 0.213 47 A C 2.197 179.779 177.584 -0.003 0.000 1.181 47 A CA 1.233 53.262 52.037 -0.013 0.000 0.653 47 A CB -0.390 18.631 19.000 0.035 0.000 0.833 47 A HN 0.542 nan 8.150 nan 0.000 0.451 48 T N -4.753 109.807 114.554 0.011 0.000 3.051 48 T HA 0.376 4.730 4.350 0.007 0.000 0.255 48 T C 1.486 176.185 174.700 -0.003 0.000 1.085 48 T CA 1.240 63.344 62.100 0.007 0.000 1.109 48 T CB 0.054 68.930 68.868 0.013 0.000 0.921 48 T HN 1.664 nan 8.240 nan 0.000 0.488 49 G N 1.948 110.743 108.800 -0.009 0.000 2.143 49 G HA2 -0.305 3.659 3.960 0.007 0.000 0.249 49 G HA3 -0.305 3.659 3.960 0.007 0.000 0.249 49 G C 0.126 175.024 174.900 -0.004 0.000 0.981 49 G CA 0.117 45.208 45.100 -0.015 0.000 0.665 49 G HN 0.893 nan 8.290 nan 0.000 0.528 50 R N 0.754 121.257 120.500 0.005 0.000 2.484 50 R HA 0.506 4.850 4.340 0.007 0.000 0.293 50 R C 0.974 177.283 176.300 0.014 0.000 1.023 50 R CA 0.359 56.464 56.100 0.007 0.000 1.037 50 R CB 0.140 30.442 30.300 0.004 0.000 0.951 50 R HN 0.777 nan 8.270 nan 0.000 0.418 51 A N 5.494 128.322 122.820 0.015 0.000 2.462 51 A HA 0.127 4.451 4.320 0.007 0.000 0.243 51 A C 0.325 177.930 177.584 0.034 0.000 1.076 51 A CA -0.405 51.645 52.037 0.021 0.000 0.773 51 A CB 0.252 19.264 19.000 0.020 0.000 1.010 51 A HN 0.883 nan 8.150 nan 0.000 0.493 52 I N 1.573 122.168 120.570 0.042 0.000 2.581 52 I HA 0.456 4.630 4.170 0.007 0.000 0.288 52 I C 0.689 176.841 176.117 0.058 0.000 1.047 52 I CA 0.462 61.798 61.300 0.059 0.000 1.374 52 I CB 1.227 39.265 38.000 0.063 0.000 1.423 52 I HN 0.883 nan 8.210 nan 0.000 0.549 53 T N 0.650 115.248 114.554 0.073 0.000 2.864 53 T HA 0.224 4.578 4.350 0.007 0.000 0.299 53 T C 0.704 175.462 174.700 0.096 0.000 1.166 53 T CA -0.028 62.115 62.100 0.072 0.000 1.007 53 T CB 1.505 70.412 68.868 0.065 0.000 1.219 53 T HN 0.683 nan 8.240 nan 0.000 0.506 54 T N -1.646 112.964 114.554 0.093 0.000 3.098 54 T HA -0.023 4.331 4.350 0.007 0.000 0.266 54 T C 1.633 176.422 174.700 0.149 0.000 1.145 54 T CA 1.338 63.510 62.100 0.119 0.000 1.092 54 T CB -1.046 67.885 68.868 0.105 0.000 0.908 54 T HN 0.920 nan 8.240 nan 0.000 0.526 55 T N -1.751 112.879 114.554 0.127 0.000 3.086 55 T HA 0.150 4.504 4.350 0.007 0.000 0.250 55 T C 0.135 174.926 174.700 0.152 0.000 1.074 55 T CA -0.530 61.646 62.100 0.127 0.000 0.988 55 T CB -0.182 68.740 68.868 0.090 0.000 0.988 55 T HN 0.187 nan 8.240 nan 0.000 0.530 56 D N 2.657 123.165 120.400 0.181 0.000 2.425 56 D HA 0.226 4.870 4.640 0.007 0.000 0.247 56 D C 0.407 176.893 176.300 0.310 0.000 1.147 56 D CA 0.073 54.201 54.000 0.213 0.000 0.879 56 D CB 0.834 41.761 40.800 0.212 0.000 1.179 56 D HN 0.351 nan 8.370 nan 0.000 0.456 57 R N 1.285 121.929 120.500 0.240 0.000 2.615 57 R HA 0.523 4.867 4.340 0.007 0.000 0.270 57 R C -0.074 176.362 176.300 0.226 0.000 1.081 57 R CA -0.253 55.926 56.100 0.132 0.000 1.154 57 R CB 0.548 30.880 30.300 0.053 0.000 1.063 57 R HN 0.458 nan 8.270 nan 0.000 0.519 58 F N -2.791 117.120 119.950 -0.064 0.000 2.741 58 F HA 0.473 5.005 4.527 0.008 0.000 0.313 58 F C -1.070 174.457 175.800 -0.454 0.000 1.153 58 F CA -1.540 56.292 58.000 -0.279 0.000 0.931 58 F CB 1.070 40.018 39.000 -0.087 0.000 1.335 58 F HN 0.128 nan 8.300 nan 0.000 0.460 59 R N 1.463 121.544 120.500 -0.698 0.000 2.216 59 R HA 0.450 4.794 4.340 0.007 0.000 0.332 59 R C 0.696 176.943 176.300 -0.088 0.000 1.056 59 R CA -0.146 55.676 56.100 -0.464 0.000 0.901 59 R CB 1.689 31.684 30.300 -0.508 0.000 1.039 59 R HN 0.782 nan 8.270 nan 0.000 0.456 60 V N 1.049 120.920 119.914 -0.072 0.000 3.623 60 V HA 0.183 4.308 4.120 0.007 0.000 0.271 60 V C 1.085 177.251 176.094 0.119 0.000 1.248 60 V CA 0.798 63.170 62.300 0.120 0.000 1.156 60 V CB -0.918 30.913 31.823 0.013 0.000 0.870 60 V HN 1.035 nan 8.190 nan 0.000 0.453 61 G N 1.187 110.026 108.800 0.064 0.000 2.582 61 G HA2 -0.360 3.605 3.960 0.007 0.000 0.288 61 G HA3 -0.360 3.605 3.960 0.007 0.000 0.288 61 G C 0.782 175.714 174.900 0.053 0.000 1.247 61 G CA 0.479 45.634 45.100 0.091 0.000 0.972 61 G HN 0.787 nan 8.290 nan 0.000 0.557 62 S N -0.055 115.689 115.700 0.073 0.000 2.584 62 S HA 0.090 4.565 4.470 0.007 0.000 0.240 62 S C 2.288 176.702 174.600 -0.311 0.000 0.975 62 S CA 1.012 59.172 58.200 -0.068 0.000 0.949 62 S CB -0.144 63.079 63.200 0.037 0.000 0.761 62 S HN 0.712 nan 8.310 nan 0.000 0.536 63 V N 1.489 121.377 119.914 -0.042 0.000 2.594 63 V HA -0.160 3.964 4.120 0.007 0.000 0.253 63 V C 2.352 178.514 176.094 0.114 0.000 1.069 63 V CA 1.770 64.137 62.300 0.111 0.000 1.082 63 V CB -1.068 30.932 31.823 0.295 0.000 0.680 63 V HN 0.515 nan 8.190 nan 0.000 0.469 64 T N -0.328 114.235 114.554 0.014 0.000 2.737 64 T HA -0.264 4.090 4.350 0.007 0.000 0.269 64 T C 1.900 176.637 174.700 0.061 0.000 1.040 64 T CA 1.554 63.658 62.100 0.008 0.000 1.142 64 T CB -0.233 68.626 68.868 -0.015 0.000 0.861 64 T HN 0.516 nan 8.240 nan 0.000 0.456 65 K N 0.921 121.247 120.400 -0.123 0.000 2.103 65 K HA -0.070 4.254 4.320 0.007 0.000 0.207 65 K C 2.700 179.292 176.600 -0.014 0.000 1.048 65 K CA 1.447 57.559 56.287 -0.292 0.000 0.930 65 K CB -0.171 31.824 32.500 -0.840 0.000 0.716 65 K HN 0.197 nan 8.250 nan 0.000 0.444 66 S N 0.524 116.269 115.700 0.075 0.000 2.383 66 S HA -0.073 4.401 4.470 0.007 0.000 0.227 66 S C 1.661 176.366 174.600 0.175 0.000 1.026 66 S CA 1.087 59.428 58.200 0.234 0.000 0.981 66 S CB -0.244 63.234 63.200 0.463 0.000 0.818 66 S HN 0.180 nan 8.310 nan 0.000 0.472 67 F N 2.102 122.036 119.950 -0.027 0.000 2.113 67 F HA -0.082 4.449 4.527 0.007 0.000 0.297 67 F C 2.786 178.691 175.800 0.175 0.000 1.103 67 F CA 1.047 58.972 58.000 -0.125 0.000 1.248 67 F CB -0.796 37.850 39.000 -0.591 0.000 0.999 67 F HN 0.083 nan 8.300 nan 0.000 0.475 68 S N 0.014 115.986 115.700 0.453 0.000 2.370 68 S HA -0.219 4.255 4.470 0.007 0.000 0.226 68 S C 2.330 177.136 174.600 0.343 0.000 1.033 68 S CA 1.124 59.609 58.200 0.476 0.000 1.011 68 S CB -0.765 62.758 63.200 0.537 0.000 0.852 68 S HN 0.377 nan 8.310 nan 0.000 0.457 69 A N 0.992 124.047 122.820 0.390 0.000 1.930 69 A HA -0.018 4.306 4.320 0.007 0.000 0.217 69 A C 2.336 180.020 177.584 0.167 0.000 1.175 69 A CA 1.294 53.510 52.037 0.299 0.000 0.627 69 A CB -0.858 18.349 19.000 0.345 0.000 0.815 69 A HN 0.331 nan 8.150 nan 0.000 0.443 70 V N -0.292 119.723 119.914 0.169 0.000 2.287 70 V HA -0.257 3.868 4.120 0.007 0.000 0.248 70 V C 2.609 178.751 176.094 0.079 0.000 1.053 70 V CA 2.114 64.478 62.300 0.106 0.000 1.027 70 V CB -0.734 31.169 31.823 0.132 0.000 0.646 70 V HN 0.386 nan 8.190 nan 0.000 0.447 71 V N -0.254 119.725 119.914 0.108 0.000 2.287 71 V HA -0.297 3.827 4.120 0.007 0.000 0.248 71 V C 2.304 178.390 176.094 -0.013 0.000 1.053 71 V CA 2.244 64.566 62.300 0.036 0.000 1.027 71 V CB -0.587 31.241 31.823 0.008 0.000 0.646 71 V HN 0.453 nan 8.190 nan 0.000 0.447 72 L N -0.886 120.333 121.223 -0.007 0.000 2.083 72 L HA -0.186 4.158 4.340 0.007 0.000 0.209 72 L C 2.343 179.182 176.870 -0.051 0.000 1.083 72 L CA 1.430 56.236 54.840 -0.057 0.000 0.752 72 L CB -0.472 41.551 42.059 -0.060 0.000 0.899 72 L HN 0.306 nan 8.230 nan 0.000 0.433 73 L N -1.106 120.107 121.223 -0.016 0.000 2.156 73 L HA -0.167 4.178 4.340 0.007 0.000 0.208 73 L C 2.622 179.472 176.870 -0.033 0.000 1.095 73 L CA 0.899 55.724 54.840 -0.025 0.000 0.770 73 L CB -0.402 41.650 42.059 -0.012 0.000 0.914 73 L HN 0.319 nan 8.230 nan 0.000 0.439 74 Q N -0.045 119.738 119.800 -0.028 0.000 2.119 74 Q HA -0.148 4.196 4.340 0.007 0.000 0.201 74 Q C 2.345 178.317 176.000 -0.047 0.000 0.972 74 Q CA 1.154 56.938 55.803 -0.032 0.000 0.847 74 Q CB -0.076 28.649 28.738 -0.022 0.000 0.903 74 Q HN 0.539 nan 8.270 nan 0.000 0.433 75 L N -0.053 121.131 121.223 -0.065 0.000 2.131 75 L HA -0.151 4.193 4.340 0.007 0.000 0.210 75 L C 2.270 179.090 176.870 -0.083 0.000 1.092 75 L CA 0.575 55.362 54.840 -0.088 0.000 0.759 75 L CB -0.384 41.596 42.059 -0.131 0.000 0.903 75 L HN 0.090 nan 8.230 nan 0.000 0.435 76 V N -0.413 119.457 119.914 -0.073 0.000 2.323 76 V HA -0.249 3.875 4.120 0.007 0.000 0.244 76 V C 2.089 178.158 176.094 -0.043 0.000 1.041 76 V CA 1.738 64.003 62.300 -0.058 0.000 1.025 76 V CB -0.429 31.364 31.823 -0.050 0.000 0.656 76 V HN 0.391 nan 8.190 nan 0.000 0.451 77 D N 0.165 120.541 120.400 -0.040 0.000 2.149 77 D HA -0.171 4.473 4.640 0.007 0.000 0.198 77 D C 2.102 178.383 176.300 -0.031 0.000 0.990 77 D CA 1.227 55.207 54.000 -0.033 0.000 0.839 77 D CB -0.160 40.622 40.800 -0.031 0.000 0.948 77 D HN 0.556 nan 8.370 nan 0.000 0.460 78 E N -0.586 119.593 120.200 -0.036 0.000 2.511 78 E HA 0.141 4.495 4.350 0.007 0.000 0.196 78 E C 1.203 177.784 176.600 -0.032 0.000 1.066 78 E CA 0.394 56.774 56.400 -0.034 0.000 0.871 78 E CB 0.183 29.859 29.700 -0.040 0.000 0.863 78 E HN 0.293 nan 8.360 nan 0.000 0.520 79 G N 1.683 110.464 108.800 -0.033 0.000 2.148 79 G HA2 -0.349 3.615 3.960 0.007 0.000 0.254 79 G HA3 -0.349 3.615 3.960 0.007 0.000 0.254 79 G C 0.791 175.676 174.900 -0.025 0.000 0.981 79 G CA 0.651 45.737 45.100 -0.023 0.000 0.670 79 G HN 0.266 nan 8.290 nan 0.000 0.528 80 K N -1.244 119.125 120.400 -0.052 0.000 2.393 80 K HA 0.493 4.817 4.320 0.007 0.000 0.193 80 K C 0.351 176.875 176.600 -0.126 0.000 1.026 80 K CA 0.334 56.578 56.287 -0.071 0.000 1.064 80 K CB 0.593 33.033 32.500 -0.101 0.000 0.833 80 K HN 0.386 nan 8.250 nan 0.000 0.521 81 L N 0.330 121.478 121.223 -0.124 0.000 2.482 81 L HA 0.371 4.715 4.340 0.007 0.000 0.263 81 L C -2.167 174.678 176.870 -0.043 0.000 0.957 81 L CA -0.563 54.154 54.840 -0.204 0.000 0.836 81 L CB 2.182 44.056 42.059 -0.309 0.000 1.324 81 L HN -0.169 nan 8.230 nan 0.000 0.406 82 D N 4.264 124.713 120.400 0.082 0.000 2.408 82 D HA 0.291 4.936 4.640 0.007 0.000 0.243 82 D C 0.952 177.301 176.300 0.081 0.000 1.075 82 D CA -0.316 53.734 54.000 0.084 0.000 0.832 82 D CB 1.596 42.465 40.800 0.115 0.000 1.162 82 D HN 0.719 nan 8.370 nan 0.000 0.515 83 L N 2.323 123.562 121.223 0.027 0.000 2.187 83 L HA -0.114 4.230 4.340 0.007 0.000 0.213 83 L C 1.203 178.095 176.870 0.036 0.000 1.100 83 L CA 0.933 55.785 54.840 0.018 0.000 0.765 83 L CB -0.010 42.049 42.059 -0.000 0.000 0.904 83 L HN 0.371 nan 8.230 nan 0.000 0.437 84 D N 0.129 120.552 120.400 0.038 0.000 2.340 84 D HA 0.171 4.816 4.640 0.007 0.000 0.217 84 D C 0.830 177.149 176.300 0.032 0.000 1.081 84 D CA 0.179 54.197 54.000 0.030 0.000 0.842 84 D CB 0.387 41.198 40.800 0.017 0.000 0.934 84 D HN 0.197 nan 8.370 nan 0.000 0.511 85 A N 0.559 123.418 122.820 0.065 0.000 2.351 85 A HA 0.371 4.695 4.320 0.007 0.000 0.257 85 A C 0.711 178.307 177.584 0.020 0.000 1.087 85 A CA -0.269 51.783 52.037 0.026 0.000 0.798 85 A CB 0.636 19.662 19.000 0.042 0.000 1.033 85 A HN -0.003 nan 8.150 nan 0.000 0.488 86 S N 0.211 115.876 115.700 -0.058 0.000 2.572 86 S HA 0.178 4.652 4.470 0.007 0.000 0.279 86 S C 1.590 176.174 174.600 -0.028 0.000 1.341 86 S CA -0.550 57.624 58.200 -0.043 0.000 1.043 86 S CB 1.291 64.449 63.200 -0.069 0.000 0.887 86 S HN 0.519 nan 8.310 nan 0.000 0.516 87 V N 2.691 122.617 119.914 0.021 0.000 2.343 87 V HA -0.181 3.943 4.120 0.007 0.000 0.247 87 V C 1.955 178.060 176.094 0.018 0.000 1.051 87 V CA 1.699 64.036 62.300 0.062 0.000 1.036 87 V CB -0.724 31.110 31.823 0.018 0.000 0.654 87 V HN 0.688 nan 8.190 nan 0.000 0.451 88 N N -0.143 118.538 118.700 -0.031 0.000 2.443 88 N HA -0.121 4.623 4.740 0.007 0.000 0.184 88 N C 1.801 177.250 175.510 -0.102 0.000 1.037 88 N CA 1.444 54.465 53.050 -0.048 0.000 0.896 88 N CB -0.435 38.027 38.487 -0.041 0.000 0.959 88 N HN 0.456 nan 8.380 nan 0.000 0.442 89 T N -0.259 114.171 114.554 -0.207 0.000 2.777 89 T HA -0.093 4.261 4.350 0.007 0.000 0.266 89 T C 1.214 175.689 174.700 -0.374 0.000 1.040 89 T CA 1.165 63.044 62.100 -0.368 0.000 1.141 89 T CB -0.211 68.278 68.868 -0.631 0.000 0.868 89 T HN 0.297 nan 8.240 nan 0.000 0.444 90 Y N 0.228 120.500 120.300 -0.047 0.000 2.448 90 Y HA 0.400 4.954 4.550 0.007 0.000 0.289 90 Y C 0.922 176.788 175.900 -0.056 0.000 1.114 90 Y CA 0.091 58.158 58.100 -0.056 0.000 1.235 90 Y CB 0.118 38.537 38.460 -0.069 0.000 1.045 90 Y HN 0.066 nan 8.280 nan 0.000 0.554 91 L N 1.824 123.092 121.223 0.074 0.000 2.488 91 L HA 0.388 4.732 4.340 0.007 0.000 0.250 91 L C -2.739 174.132 176.870 0.001 0.000 1.280 91 L CA -1.995 52.861 54.840 0.028 0.000 0.929 91 L CB 1.068 43.137 42.059 0.017 0.000 1.200 91 L HN -0.240 nan 8.230 nan 0.000 0.495 92 P HA -0.015 nan 4.420 nan 0.000 0.261 92 P C 1.121 178.415 177.300 -0.011 0.000 1.173 92 P CA 0.943 64.031 63.100 -0.020 0.000 0.760 92 P CB 0.694 32.382 31.700 -0.020 0.000 0.783 93 G N 2.103 110.895 108.800 -0.013 0.000 2.175 93 G HA2 -0.343 3.621 3.960 0.007 0.000 0.265 93 G HA3 -0.343 3.621 3.960 0.007 0.000 0.265 93 G C 0.699 175.599 174.900 0.000 0.000 0.979 93 G CA 0.461 45.557 45.100 -0.006 0.000 0.663 93 G HN 0.559 nan 8.290 nan 0.000 0.533 94 L N -0.402 120.822 121.223 0.001 0.000 2.005 94 L HA 0.390 4.735 4.340 0.007 0.000 0.207 94 L C 1.523 178.399 176.870 0.011 0.000 1.072 94 L CA 1.692 56.536 54.840 0.007 0.000 0.744 94 L CB -0.088 41.973 42.059 0.004 0.000 0.895 94 L HN 0.372 nan 8.230 nan 0.000 0.433 95 L N 0.181 121.408 121.223 0.007 0.000 2.344 95 L HA 0.340 4.684 4.340 0.007 0.000 0.272 95 L C -1.360 175.517 176.870 0.011 0.000 1.035 95 L CA -1.635 53.213 54.840 0.013 0.000 0.807 95 L CB 0.703 42.769 42.059 0.012 0.000 1.237 95 L HN -0.060 nan 8.230 nan 0.000 0.442 96 P HA -0.068 nan 4.420 nan 0.000 0.233 96 P C -0.230 177.075 177.300 0.008 0.000 1.167 96 P CA 0.780 63.888 63.100 0.012 0.000 0.770 96 P CB 0.343 32.054 31.700 0.017 0.000 0.837 97 D N 1.375 121.780 120.400 0.009 0.000 2.453 97 D HA 0.046 4.690 4.640 0.007 0.000 0.238 97 D C 0.318 176.618 176.300 -0.001 0.000 1.088 97 D CA -0.371 53.632 54.000 0.006 0.000 0.854 97 D CB 0.766 41.573 40.800 0.012 0.000 1.076 97 D HN -0.101 nan 8.370 nan 0.000 0.533 98 D N 2.768 123.163 120.400 -0.008 0.000 2.338 98 D HA -0.077 4.567 4.640 0.007 0.000 0.239 98 D C 0.722 177.010 176.300 -0.020 0.000 1.095 98 D CA 0.143 54.132 54.000 -0.018 0.000 0.888 98 D CB 0.286 41.071 40.800 -0.025 0.000 0.899 98 D HN 0.136 nan 8.370 nan 0.000 0.525 99 R N -0.086 120.408 120.500 -0.010 0.000 2.365 99 R HA 0.331 4.675 4.340 0.007 0.000 0.223 99 R C 0.572 176.872 176.300 -0.001 0.000 0.899 99 R CA -0.476 55.620 56.100 -0.008 0.000 1.059 99 R CB 0.215 30.514 30.300 -0.002 0.000 1.086 99 R HN 0.280 nan 8.270 nan 0.000 0.522 100 I N 2.948 123.519 120.570 0.002 0.000 2.587 100 I HA -0.052 4.122 4.170 0.007 0.000 0.284 100 I C 0.970 177.090 176.117 0.004 0.000 1.134 100 I CA 0.406 61.709 61.300 0.006 0.000 1.410 100 I CB 0.701 38.705 38.000 0.007 0.000 1.392 100 I HN 0.058 nan 8.210 nan 0.000 0.545 101 T N 2.458 117.017 114.554 0.009 0.000 2.912 101 T HA 0.304 4.659 4.350 0.007 0.000 0.280 101 T C 1.121 175.827 174.700 0.009 0.000 0.989 101 T CA -0.901 61.208 62.100 0.016 0.000 0.995 101 T CB 1.874 70.754 68.868 0.020 0.000 1.077 101 T HN 0.240 nan 8.240 nan 0.000 0.531 102 V N 1.010 120.939 119.914 0.025 0.000 2.343 102 V HA -0.101 4.023 4.120 0.007 0.000 0.247 102 V C 3.010 179.083 176.094 -0.034 0.000 1.051 102 V CA 2.043 64.335 62.300 -0.014 0.000 1.036 102 V CB -0.970 30.855 31.823 0.004 0.000 0.654 102 V HN 0.923 nan 8.190 nan 0.000 0.451 103 R N -0.277 120.222 120.500 -0.001 0.000 2.081 103 R HA -0.211 4.133 4.340 0.007 0.000 0.235 103 R C 2.403 178.721 176.300 0.030 0.000 1.131 103 R CA 1.878 57.987 56.100 0.015 0.000 0.960 103 R CB -0.178 30.137 30.300 0.024 0.000 0.856 103 R HN 0.599 nan 8.270 nan 0.000 0.436 104 Q N -0.474 119.341 119.800 0.025 0.000 2.084 104 Q HA -0.127 4.217 4.340 0.007 0.000 0.202 104 Q C 2.154 178.160 176.000 0.010 0.000 0.978 104 Q CA 1.664 57.490 55.803 0.038 0.000 0.844 104 Q CB 0.064 28.821 28.738 0.031 0.000 0.898 104 Q HN 0.194 nan 8.270 nan 0.000 0.426 105 V N 0.744 120.630 119.914 -0.047 0.000 2.358 105 V HA -0.255 3.869 4.120 0.007 0.000 0.246 105 V C 2.072 178.037 176.094 -0.215 0.000 1.047 105 V CA 1.650 63.872 62.300 -0.129 0.000 1.035 105 V CB -0.354 31.367 31.823 -0.170 0.000 0.658 105 V HN 0.441 nan 8.190 nan 0.000 0.452 106 M N 0.363 119.867 119.600 -0.160 0.000 2.460 106 M HA -0.071 4.414 4.480 0.007 0.000 0.263 106 M C 1.696 178.183 176.300 0.311 0.000 1.071 106 M CA 1.632 56.904 55.300 -0.047 0.000 1.096 106 M CB -0.258 32.353 32.600 0.018 0.000 1.408 106 M HN 0.533 nan 8.290 nan 0.000 0.463 107 S N -2.433 113.404 115.700 0.229 0.000 2.593 107 S HA 0.113 4.587 4.470 0.007 0.000 0.236 107 S C 0.196 175.022 174.600 0.378 0.000 0.991 107 S CA -0.525 57.935 58.200 0.434 0.000 0.963 107 S CB -0.254 63.160 63.200 0.356 0.000 0.865 107 S HN 0.486 nan 8.310 nan 0.000 0.488 108 H N 1.247 120.427 119.070 0.184 0.000 2.770 108 H HA -0.099 4.462 4.556 0.007 0.000 0.309 108 H C 0.136 175.456 175.328 -0.013 0.000 1.206 108 H CA 0.970 57.004 56.048 -0.024 0.000 1.147 108 H CB -1.559 28.038 29.762 -0.275 0.000 1.422 108 H HN 0.604 nan 8.280 nan 0.000 0.420 109 R N -0.055 120.524 120.500 0.131 0.000 2.629 109 R HA 0.122 4.467 4.340 0.007 0.000 0.386 109 R C 1.573 177.910 176.300 0.062 0.000 1.071 109 R CA 0.685 56.851 56.100 0.109 0.000 1.104 109 R CB 0.649 31.033 30.300 0.141 0.000 1.370 109 R HN 0.309 nan 8.270 nan 0.000 0.574 110 S N -1.014 114.710 115.700 0.039 0.000 2.478 110 S HA 0.076 4.550 4.470 0.007 0.000 0.222 110 S C 1.583 176.199 174.600 0.028 0.000 1.008 110 S CA 0.708 58.923 58.200 0.025 0.000 0.928 110 S CB 0.437 63.642 63.200 0.008 0.000 0.781 110 S HN 0.431 nan 8.310 nan 0.000 0.518 111 G N 1.037 109.851 108.800 0.022 0.000 2.176 111 G HA2 -0.221 3.744 3.960 0.007 0.000 0.253 111 G HA3 -0.221 3.744 3.960 0.007 0.000 0.253 111 G C -0.010 174.916 174.900 0.043 0.000 0.979 111 G CA 0.200 45.317 45.100 0.028 0.000 0.641 111 G HN 0.547 nan 8.290 nan 0.000 0.530 112 L N 0.625 121.870 121.223 0.037 0.000 2.462 112 L HA 0.300 4.644 4.340 0.007 0.000 0.272 112 L C 1.132 178.036 176.870 0.057 0.000 1.166 112 L CA -0.883 53.996 54.840 0.066 0.000 0.880 112 L CB 0.283 42.376 42.059 0.056 0.000 1.142 112 L HN 0.264 nan 8.230 nan 0.000 0.473 113 Y N 3.384 123.680 120.300 -0.006 0.000 2.597 113 Y HA -0.078 4.476 4.550 0.007 0.000 0.336 113 Y C 0.526 176.376 175.900 -0.083 0.000 1.216 113 Y CA -0.097 57.966 58.100 -0.063 0.000 1.463 113 Y CB 0.457 38.871 38.460 -0.076 0.000 1.303 113 Y HN 0.489 nan 8.280 nan 0.000 0.576 114 D N 5.553 125.381 120.400 -0.953 0.000 2.365 114 D HA -0.029 4.615 4.640 0.007 0.000 0.237 114 D C 0.398 176.206 176.300 -0.820 0.000 1.190 114 D CA -0.233 53.323 54.000 -0.740 0.000 0.867 114 D CB 0.122 40.564 40.800 -0.597 0.000 1.050 114 D HN 0.666 nan 8.370 nan 0.000 0.491 115 Y N 1.526 121.705 120.300 -0.201 0.000 2.403 115 Y HA -0.138 4.416 4.550 0.007 0.000 0.291 115 Y C 2.054 177.886 175.900 -0.114 0.000 1.143 115 Y CA 1.290 59.369 58.100 -0.035 0.000 1.257 115 Y CB -1.187 37.283 38.460 0.016 0.000 0.984 115 Y HN 0.288 nan 8.280 nan 0.000 0.550 116 T N -2.499 111.630 114.554 -0.709 0.000 3.007 116 T HA -0.132 4.223 4.350 0.007 0.000 0.270 116 T C 1.337 175.881 174.700 -0.259 0.000 1.107 116 T CA 1.262 63.105 62.100 -0.427 0.000 1.118 116 T CB -0.564 68.204 68.868 -0.168 0.000 0.889 116 T HN 0.340 nan 8.240 nan 0.000 0.506 117 N N 1.870 120.432 118.700 -0.230 0.000 2.309 117 N HA -0.029 4.715 4.740 0.007 0.000 0.182 117 N C 1.370 176.863 175.510 -0.029 0.000 1.018 117 N CA 1.225 54.210 53.050 -0.108 0.000 0.876 117 N CB -0.295 38.094 38.487 -0.163 0.000 0.972 117 N HN 0.484 nan 8.380 nan 0.000 0.434 118 D N -0.112 120.283 120.400 -0.008 0.000 2.137 118 D HA 0.011 4.656 4.640 0.007 0.000 0.202 118 D C 1.916 178.165 176.300 -0.086 0.000 0.970 118 D CA 0.711 54.739 54.000 0.047 0.000 0.837 118 D CB -0.157 40.738 40.800 0.157 0.000 0.981 118 D HN 0.263 nan 8.370 nan 0.000 0.475 119 M N -0.435 118.993 119.600 -0.287 0.000 2.117 119 M HA -0.089 4.395 4.480 0.007 0.000 0.262 119 M C 0.469 176.417 176.300 -0.587 0.000 1.065 119 M CA 1.170 56.117 55.300 -0.588 0.000 1.114 119 M CB -0.114 31.777 32.600 -1.181 0.000 1.361 119 M HN -0.082 nan 8.290 nan 0.000 0.408 120 F N -0.389 119.524 119.950 -0.062 0.000 2.923 120 F HA 0.444 4.975 4.527 0.007 0.000 0.314 120 F C 1.576 177.359 175.800 -0.028 0.000 1.196 120 F CA -0.708 57.252 58.000 -0.068 0.000 1.320 120 F CB -1.345 37.572 39.000 -0.140 0.000 0.953 120 F HN -0.023 nan 8.300 nan 0.000 0.505 121 A N -0.549 122.333 122.820 0.103 0.000 1.933 121 A HA -0.110 4.214 4.320 0.007 0.000 0.218 121 A C 1.133 178.769 177.584 0.087 0.000 1.175 121 A CA 1.175 53.261 52.037 0.081 0.000 0.628 121 A CB -0.269 18.768 19.000 0.061 0.000 0.814 121 A HN 0.443 nan 8.150 nan 0.000 0.444 122 Q N -0.999 118.861 119.800 0.101 0.000 2.333 122 Q HA 0.351 4.695 4.340 0.007 0.000 0.268 122 Q C 0.342 176.416 176.000 0.124 0.000 1.007 122 Q CA -0.242 55.616 55.803 0.091 0.000 0.810 122 Q CB 1.723 30.507 28.738 0.076 0.000 1.264 122 Q HN 0.344 nan 8.270 nan 0.000 0.452 123 T N 0.775 115.382 114.554 0.088 0.000 2.595 123 T HA -0.161 4.194 4.350 0.007 0.000 0.264 123 T C 1.709 176.470 174.700 0.102 0.000 1.058 123 T CA 1.540 63.677 62.100 0.063 0.000 1.166 123 T CB 0.031 68.896 68.868 -0.005 0.000 0.863 123 T HN 0.340 nan 8.240 nan 0.000 0.415 124 V N 2.124 122.096 119.914 0.097 0.000 2.379 124 V HA -0.050 4.074 4.120 0.007 0.000 0.245 124 V C -0.602 175.604 176.094 0.187 0.000 1.044 124 V CA 1.458 63.849 62.300 0.151 0.000 1.036 124 V CB -1.393 30.492 31.823 0.103 0.000 0.664 124 V HN 0.357 nan 8.190 nan 0.000 0.453 125 P HA -0.096 nan 4.420 nan 0.000 0.217 125 P C 1.729 179.110 177.300 0.135 0.000 1.150 125 P CA 1.761 64.927 63.100 0.110 0.000 0.832 125 P CB -0.278 31.471 31.700 0.081 0.000 0.787 126 G N -0.760 108.157 108.800 0.194 0.000 2.421 126 G HA2 -0.293 3.672 3.960 0.007 0.000 0.216 126 G HA3 -0.293 3.672 3.960 0.007 0.000 0.216 126 G C 1.400 176.517 174.900 0.362 0.000 1.171 126 G CA 0.387 45.650 45.100 0.271 0.000 0.775 126 G HN 0.180 nan 8.290 nan 0.000 0.543 127 F N 1.593 121.654 119.950 0.185 0.000 2.102 127 F HA -0.049 4.482 4.527 0.006 0.000 0.298 127 F C 2.461 178.334 175.800 0.123 0.000 1.105 127 F CA 2.009 60.078 58.000 0.114 0.000 1.239 127 F CB -0.404 38.594 39.000 -0.004 0.000 0.991 127 F HN 0.316 nan 8.300 nan 0.000 0.474 128 E N -0.805 119.345 120.200 -0.084 0.000 2.204 128 E HA -0.224 4.131 4.350 0.007 0.000 0.195 128 E C 2.311 178.829 176.600 -0.137 0.000 0.990 128 E CA 1.149 57.427 56.400 -0.202 0.000 0.821 128 E CB -0.306 29.377 29.700 -0.027 0.000 0.750 128 E HN 0.434 nan 8.360 nan 0.000 0.477 129 S N -0.347 115.336 115.700 -0.028 0.000 2.371 129 S HA -0.111 4.363 4.470 0.007 0.000 0.224 129 S C 1.977 176.593 174.600 0.027 0.000 1.029 129 S CA 1.352 59.557 58.200 0.008 0.000 0.978 129 S CB 0.047 63.275 63.200 0.046 0.000 0.833 129 S HN 0.345 nan 8.310 nan 0.000 0.466 130 V N 1.088 121.048 119.914 0.076 0.000 3.644 130 V HA 0.268 4.392 4.120 0.007 0.000 0.267 130 V C 2.140 178.333 176.094 0.164 0.000 1.277 130 V CA 0.680 63.105 62.300 0.209 0.000 1.096 130 V CB -0.769 31.298 31.823 0.406 0.000 0.828 130 V HN 0.573 nan 8.190 nan 0.000 0.446 131 R N 3.422 123.867 120.500 -0.091 0.000 2.117 131 R HA -0.165 4.179 4.340 0.007 0.000 0.243 131 R C 1.425 177.707 176.300 -0.030 0.000 1.143 131 R CA 2.334 58.345 56.100 -0.148 0.000 0.968 131 R CB -1.003 28.855 30.300 -0.736 0.000 0.863 131 R HN 0.706 nan 8.270 nan 0.000 0.444 132 N N 0.601 119.256 118.700 -0.075 0.000 2.238 132 N HA 0.098 4.842 4.740 0.007 0.000 0.222 132 N C -0.751 174.707 175.510 -0.088 0.000 1.133 132 N CA -0.222 52.788 53.050 -0.067 0.000 0.854 132 N CB 0.488 38.927 38.487 -0.081 0.000 1.041 132 N HN 0.195 nan 8.380 nan 0.000 0.510 133 K N 0.201 120.547 120.400 -0.090 0.000 2.110 133 K HA 0.474 4.798 4.320 0.007 0.000 0.263 133 K C -0.832 175.598 176.600 -0.283 0.000 0.975 133 K CA -0.736 55.392 56.287 -0.266 0.000 0.895 133 K CB 2.383 34.601 32.500 -0.471 0.000 1.060 133 K HN -0.164 nan 8.250 nan 0.000 0.448 134 V N 4.376 124.074 119.914 -0.361 0.000 2.378 134 V HA 0.370 4.494 4.120 0.007 0.000 0.288 134 V C -0.909 175.020 176.094 -0.276 0.000 1.016 134 V CA -0.739 61.441 62.300 -0.201 0.000 0.840 134 V CB 0.387 32.128 31.823 -0.137 0.000 0.994 134 V HN 0.540 nan 8.190 nan 0.000 0.431 135 F N 2.224 122.212 119.950 0.063 0.000 2.458 135 F HA 0.637 5.168 4.527 0.007 0.000 0.330 135 F C 0.906 176.681 175.800 -0.041 0.000 1.082 135 F CA -0.484 57.521 58.000 0.009 0.000 0.995 135 F CB 2.033 41.031 39.000 -0.003 0.000 1.170 135 F HN 0.524 nan 8.300 nan 0.000 0.478 136 S N 0.827 116.620 115.700 0.156 0.000 2.652 136 S HA 0.267 4.741 4.470 0.007 0.000 0.270 136 S C 0.587 175.190 174.600 0.005 0.000 1.243 136 S CA -0.514 57.708 58.200 0.037 0.000 0.999 136 S CB 0.580 63.823 63.200 0.072 0.000 0.973 136 S HN 0.540 nan 8.310 nan 0.000 0.544 137 Y N 0.588 120.919 120.300 0.053 0.000 2.165 137 Y HA -0.132 4.422 4.550 0.007 0.000 0.286 137 Y C 2.953 178.843 175.900 -0.017 0.000 1.155 137 Y CA 1.953 60.056 58.100 0.005 0.000 1.164 137 Y CB -0.766 37.694 38.460 -0.001 0.000 0.978 137 Y HN 0.769 nan 8.280 nan 0.000 0.513 138 Q N 0.641 120.540 119.800 0.165 0.000 2.124 138 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 138 Q C 1.564 177.589 176.000 0.043 0.000 0.977 138 Q CA 1.988 57.843 55.803 0.088 0.000 0.850 138 Q CB -0.341 28.443 28.738 0.077 0.000 0.901 138 Q HN 0.356 nan 8.270 nan 0.000 0.429 139 D N -0.147 120.286 120.400 0.054 0.000 2.116 139 D HA -0.183 4.461 4.640 0.007 0.000 0.193 139 D C 1.857 178.102 176.300 -0.091 0.000 0.998 139 D CA 1.421 55.450 54.000 0.049 0.000 0.836 139 D CB -0.189 40.729 40.800 0.195 0.000 0.951 139 D HN 0.339 nan 8.370 nan 0.000 0.449 140 L N 0.427 121.520 121.223 -0.216 0.000 2.056 140 L HA -0.137 4.207 4.340 0.007 0.000 0.207 140 L C 2.464 179.114 176.870 -0.367 0.000 1.078 140 L CA 0.502 55.006 54.840 -0.561 0.000 0.749 140 L CB -0.302 41.375 42.059 -0.637 0.000 0.901 140 L HN 0.041 nan 8.230 nan 0.000 0.433 141 I N -0.038 120.460 120.570 -0.120 0.000 2.226 141 I HA -0.245 3.929 4.170 0.007 0.000 0.245 141 I C 2.571 178.695 176.117 0.012 0.000 1.100 141 I CA 1.687 62.982 61.300 -0.008 0.000 1.374 141 I CB -1.502 36.514 38.000 0.027 0.000 1.057 141 I HN 0.269 nan 8.210 nan 0.000 0.413 142 T N 1.557 116.108 114.554 -0.004 0.000 2.759 142 T HA -0.143 4.211 4.350 0.007 0.000 0.269 142 T C 1.983 176.705 174.700 0.036 0.000 1.042 142 T CA 1.005 63.116 62.100 0.019 0.000 1.140 142 T CB -0.256 68.622 68.868 0.018 0.000 0.864 142 T HN 0.054 nan 8.240 nan 0.000 0.455 143 L N 1.155 122.379 121.223 0.001 0.000 2.012 143 L HA -0.057 4.288 4.340 0.007 0.000 0.210 143 L C 2.757 179.760 176.870 0.221 0.000 1.073 143 L CA 1.539 56.418 54.840 0.065 0.000 0.748 143 L CB -1.359 40.671 42.059 -0.048 0.000 0.891 143 L HN 0.244 nan 8.230 nan 0.000 0.431 144 S N -0.835 115.003 115.700 0.230 0.000 2.348 144 S HA -0.157 4.317 4.470 0.007 0.000 0.221 144 S C 2.014 176.788 174.600 0.290 0.000 1.033 144 S CA 1.160 59.580 58.200 0.366 0.000 1.010 144 S CB -0.265 63.124 63.200 0.316 0.000 0.891 144 S HN 0.405 nan 8.310 nan 0.000 0.442 145 L N 0.881 122.205 121.223 0.169 0.000 2.353 145 L HA -0.040 4.304 4.340 0.007 0.000 0.220 145 L C 2.446 179.360 176.870 0.074 0.000 1.133 145 L CA 0.942 55.849 54.840 0.111 0.000 0.798 145 L CB -0.464 41.636 42.059 0.068 0.000 0.922 145 L HN 0.337 nan 8.230 nan 0.000 0.445 146 K N -1.051 119.394 120.400 0.074 0.000 2.280 146 K HA -0.048 4.277 4.320 0.007 0.000 0.202 146 K C 0.585 177.090 176.600 -0.159 0.000 1.047 146 K CA 0.647 56.910 56.287 -0.040 0.000 0.942 146 K CB -0.025 32.436 32.500 -0.066 0.000 0.739 146 K HN 0.436 nan 8.250 nan 0.000 0.457 147 H N -0.787 118.193 119.070 -0.150 0.000 2.508 147 H HA 0.225 4.785 4.556 0.007 0.000 0.344 147 H C 0.463 175.720 175.328 -0.120 0.000 1.192 147 H CA -0.558 55.324 56.048 -0.277 0.000 1.290 147 H CB 1.389 30.685 29.762 -0.776 0.000 1.571 147 H HN 0.106 nan 8.280 nan 0.000 0.555 148 G N 0.329 109.145 108.800 0.027 0.000 2.562 148 G HA2 0.346 4.310 3.960 0.007 0.000 0.275 148 G HA3 0.346 4.310 3.960 0.007 0.000 0.275 148 G C 0.283 175.241 174.900 0.096 0.000 1.196 148 G CA -0.477 44.651 45.100 0.047 0.000 0.908 148 G HN 0.503 nan 8.290 nan 0.000 0.524 149 V N -1.535 118.431 119.914 0.086 0.000 3.237 149 V HA 0.366 4.490 4.120 0.007 0.000 0.305 149 V C 1.455 177.610 176.094 0.101 0.000 1.096 149 V CA 0.657 63.018 62.300 0.101 0.000 1.130 149 V CB 0.850 32.714 31.823 0.068 0.000 1.048 149 V HN 0.943 nan 8.190 nan 0.000 0.484 150 T N -1.426 113.190 114.554 0.103 0.000 3.057 150 T HA 0.201 4.555 4.350 0.007 0.000 0.254 150 T C 0.519 175.255 174.700 0.060 0.000 1.094 150 T CA 0.460 62.616 62.100 0.092 0.000 1.088 150 T CB -0.719 68.201 68.868 0.086 0.000 0.934 150 T HN 1.092 nan 8.240 nan 0.000 0.497 151 N N -0.149 118.582 118.700 0.051 0.000 3.227 151 N HA 0.401 5.145 4.740 0.007 0.000 0.241 151 N C -1.422 174.112 175.510 0.040 0.000 1.480 151 N CA -0.829 52.247 53.050 0.042 0.000 0.886 151 N CB 1.179 39.690 38.487 0.039 0.000 1.406 151 N HN 0.173 nan 8.380 nan 0.000 0.514 152 A N 0.203 123.045 122.820 0.037 0.000 2.445 152 A HA 0.486 4.810 4.320 0.007 0.000 0.242 152 A C -2.290 175.316 177.584 0.037 0.000 1.075 152 A CA -0.801 51.257 52.037 0.035 0.000 0.777 152 A CB -0.683 18.336 19.000 0.032 0.000 1.013 152 A HN 0.490 nan 8.150 nan 0.000 0.493 153 P HA 0.264 nan 4.420 nan 0.000 0.268 153 P C 1.068 178.393 177.300 0.042 0.000 1.205 153 P CA 1.775 64.896 63.100 0.036 0.000 0.771 153 P CB 0.707 32.423 31.700 0.028 0.000 0.858 154 G N 2.187 111.018 108.800 0.053 0.000 2.189 154 G HA2 -0.376 3.589 3.960 0.007 0.000 0.267 154 G HA3 -0.376 3.589 3.960 0.007 0.000 0.267 154 G C 1.222 176.164 174.900 0.070 0.000 0.975 154 G CA 0.659 45.797 45.100 0.063 0.000 0.644 154 G HN 0.663 nan 8.290 nan 0.000 0.537 155 A N -0.259 122.598 122.820 0.063 0.000 1.849 155 A HA 0.517 4.841 4.320 0.007 0.000 0.217 155 A C 1.588 179.222 177.584 0.083 0.000 1.202 155 A CA 3.189 55.264 52.037 0.064 0.000 0.629 155 A CB -0.371 18.661 19.000 0.054 0.000 0.834 155 A HN 2.519 nan 8.150 nan 0.000 0.447 156 A N -3.986 118.893 122.820 0.098 0.000 2.566 156 A HA 0.491 4.815 4.320 0.007 0.000 0.290 156 A C -0.939 176.750 177.584 0.175 0.000 1.071 156 A CA -0.245 51.876 52.037 0.140 0.000 0.658 156 A CB -0.200 18.874 19.000 0.124 0.000 1.285 156 A HN 1.071 nan 8.150 nan 0.000 0.427 157 Y N 1.287 121.647 120.300 0.100 0.000 2.465 157 Y HA 0.511 5.065 4.550 0.007 0.000 0.331 157 Y C 0.409 176.354 175.900 0.075 0.000 1.102 157 Y CA 1.116 59.285 58.100 0.114 0.000 1.358 157 Y CB 0.708 39.251 38.460 0.138 0.000 1.213 157 Y HN 0.870 nan 8.280 nan 0.000 0.525 158 S N 7.009 122.370 115.700 -0.565 0.000 2.775 158 S HA 0.200 4.674 4.470 0.007 0.000 0.277 158 S C -1.489 172.690 174.600 -0.702 0.000 1.156 158 S CA -0.656 57.230 58.200 -0.522 0.000 1.081 158 S CB -0.084 62.998 63.200 -0.198 0.000 1.054 158 S HN 0.680 nan 8.310 nan 0.000 0.482 159 Y N 4.235 123.918 120.300 -1.027 0.000 2.717 159 Y HA 0.395 4.949 4.550 0.007 0.000 0.330 159 Y C 0.245 175.821 175.900 -0.540 0.000 1.217 159 Y CA 1.114 58.618 58.100 -0.993 0.000 1.506 159 Y CB 0.516 38.594 38.460 -0.637 0.000 1.268 159 Y HN 0.613 nan 8.280 nan 0.000 0.561 160 S N 5.775 120.781 115.700 -1.158 0.000 2.689 160 S HA 0.254 4.728 4.470 0.007 0.000 0.274 160 S C 0.134 174.433 174.600 -0.501 0.000 1.176 160 S CA -0.947 56.868 58.200 -0.642 0.000 1.014 160 S CB 0.446 63.488 63.200 -0.263 0.000 1.071 160 S HN 0.875 nan 8.310 nan 0.000 0.478 161 N N 2.608 121.029 118.700 -0.466 0.000 2.272 161 N HA -0.100 4.644 4.740 0.007 0.000 0.185 161 N C 1.471 177.064 175.510 0.137 0.000 1.014 161 N CA 1.783 54.779 53.050 -0.091 0.000 0.870 161 N CB -0.318 38.163 38.487 -0.010 0.000 0.975 161 N HN 0.719 nan 8.380 nan 0.000 0.433 162 T N 1.029 115.651 114.554 0.114 0.000 2.737 162 T HA -0.144 4.210 4.350 0.007 0.000 0.269 162 T C 1.613 176.400 174.700 0.146 0.000 1.040 162 T CA 1.329 63.599 62.100 0.284 0.000 1.142 162 T CB -0.409 68.589 68.868 0.217 0.000 0.861 162 T HN 0.447 nan 8.240 nan 0.000 0.456 163 N N 0.212 118.961 118.700 0.083 0.000 2.104 163 N HA -0.061 4.683 4.740 0.007 0.000 0.190 163 N C 1.210 176.635 175.510 -0.141 0.000 1.024 163 N CA 1.128 54.159 53.050 -0.032 0.000 0.853 163 N CB -0.242 38.200 38.487 -0.074 0.000 1.008 163 N HN 0.290 nan 8.380 nan 0.000 0.424 164 F N -0.182 119.778 119.950 0.018 0.000 2.797 164 F HA 0.125 4.656 4.527 0.007 0.000 0.302 164 F C 1.693 177.542 175.800 0.082 0.000 1.130 164 F CA 0.006 58.035 58.000 0.050 0.000 1.387 164 F CB 0.168 39.226 39.000 0.097 0.000 1.107 164 F HN -0.133 nan 8.300 nan 0.000 0.577 165 V N -1.178 118.857 119.914 0.202 0.000 2.407 165 V HA -0.185 3.939 4.120 0.007 0.000 0.245 165 V C 2.207 178.297 176.094 -0.008 0.000 1.041 165 V CA 1.253 63.683 62.300 0.218 0.000 1.040 165 V CB -0.301 31.683 31.823 0.268 0.000 0.671 165 V HN 0.096 nan 8.190 nan 0.000 0.455 166 V N 0.542 120.425 119.914 -0.051 0.000 2.343 166 V HA -0.273 3.851 4.120 0.007 0.000 0.247 166 V C 2.732 178.679 176.094 -0.246 0.000 1.051 166 V CA 2.017 64.233 62.300 -0.139 0.000 1.036 166 V CB -1.163 30.592 31.823 -0.115 0.000 0.654 166 V HN 0.558 nan 8.190 nan 0.000 0.451 167 A N 0.583 123.220 122.820 -0.304 0.000 1.908 167 A HA -0.154 4.170 4.320 0.007 0.000 0.218 167 A C 2.426 179.841 177.584 -0.283 0.000 1.181 167 A CA 2.147 53.975 52.037 -0.349 0.000 0.627 167 A CB -1.251 17.418 19.000 -0.552 0.000 0.818 167 A HN 0.541 nan 8.150 nan 0.000 0.445 168 G N -1.062 107.559 108.800 -0.297 0.000 2.402 168 G HA2 -0.196 3.768 3.960 0.007 0.000 0.216 168 G HA3 -0.196 3.768 3.960 0.007 0.000 0.216 168 G C 1.650 176.083 174.900 -0.779 0.000 1.162 168 G CA 1.089 45.905 45.100 -0.473 0.000 0.777 168 G HN 0.448 nan 8.290 nan 0.000 0.539 169 M N -0.139 118.926 119.600 -0.892 0.000 2.080 169 M HA 0.013 4.497 4.480 0.007 0.000 0.260 169 M C 2.607 178.700 176.300 -0.345 0.000 1.068 169 M CA 1.153 56.078 55.300 -0.626 0.000 1.109 169 M CB -0.376 32.003 32.600 -0.368 0.000 1.342 169 M HN 0.170 nan 8.290 nan 0.000 0.405 170 L N -0.020 121.026 121.223 -0.295 0.000 2.012 170 L HA -0.256 4.088 4.340 0.007 0.000 0.210 170 L C 2.351 179.071 176.870 -0.250 0.000 1.073 170 L CA 1.387 56.085 54.840 -0.237 0.000 0.748 170 L CB -0.537 41.375 42.059 -0.245 0.000 0.891 170 L HN 0.331 nan 8.230 nan 0.000 0.431 171 I N -0.307 120.103 120.570 -0.266 0.000 2.163 171 I HA -0.328 3.846 4.170 0.007 0.000 0.243 171 I C 2.468 178.452 176.117 -0.221 0.000 1.085 171 I CA 1.558 62.713 61.300 -0.243 0.000 1.347 171 I CB -0.357 37.488 38.000 -0.259 0.000 1.044 171 I HN 0.329 nan 8.210 nan 0.000 0.408 172 E N 0.497 120.566 120.200 -0.219 0.000 2.106 172 E HA -0.257 4.097 4.350 0.007 0.000 0.192 172 E C 2.047 178.569 176.600 -0.131 0.000 0.984 172 E CA 0.948 57.260 56.400 -0.146 0.000 0.806 172 E CB -0.049 29.602 29.700 -0.081 0.000 0.750 172 E HN 0.235 nan 8.360 nan 0.000 0.458 173 K N 1.558 121.876 120.400 -0.137 0.000 2.025 173 K HA -0.078 4.246 4.320 0.007 0.000 0.207 173 K C 1.929 178.457 176.600 -0.120 0.000 1.049 173 K CA 1.063 57.288 56.287 -0.102 0.000 0.933 173 K CB -0.298 32.155 32.500 -0.077 0.000 0.714 173 K HN 0.059 nan 8.250 nan 0.000 0.438 174 L N 0.445 121.574 121.223 -0.157 0.000 2.217 174 L HA -0.067 4.277 4.340 0.007 0.000 0.211 174 L C 2.022 178.777 176.870 -0.190 0.000 1.107 174 L CA 1.625 56.364 54.840 -0.168 0.000 0.783 174 L CB -0.623 41.300 42.059 -0.226 0.000 0.919 174 L HN 0.437 nan 8.230 nan 0.000 0.442 175 T N -4.987 109.427 114.554 -0.234 0.000 3.014 175 T HA 0.213 4.567 4.350 0.007 0.000 0.250 175 T C 1.527 175.895 174.700 -0.552 0.000 1.060 175 T CA 0.519 62.405 62.100 -0.356 0.000 1.040 175 T CB 0.694 69.374 68.868 -0.314 0.000 0.971 175 T HN 0.368 nan 8.240 nan 0.000 0.497 176 G N 1.202 109.805 108.800 -0.328 0.000 2.155 176 G HA2 -0.233 3.732 3.960 0.007 0.000 0.257 176 G HA3 -0.233 3.732 3.960 0.007 0.000 0.257 176 G C -0.068 174.734 174.900 -0.163 0.000 0.983 176 G CA 0.598 45.552 45.100 -0.244 0.000 0.676 176 G HN 0.838 nan 8.290 nan 0.000 0.528 177 H N -0.366 118.665 119.070 -0.065 0.000 2.797 177 H HA 0.676 5.238 4.556 0.008 0.000 0.362 177 H C 0.635 175.916 175.328 -0.078 0.000 1.183 177 H CA -0.526 55.482 56.048 -0.066 0.000 1.197 177 H CB 1.522 31.233 29.762 -0.085 0.000 1.835 177 H HN 0.354 nan 8.280 nan 0.000 0.567 178 S N 0.062 115.810 115.700 0.079 0.000 2.603 178 S HA 0.042 4.516 4.470 0.007 0.000 0.268 178 S C 1.543 176.067 174.600 -0.126 0.000 1.317 178 S CA -0.246 57.962 58.200 0.014 0.000 1.012 178 S CB 1.049 64.278 63.200 0.047 0.000 0.926 178 S HN 0.581 nan 8.310 nan 0.000 0.539 179 V N -0.741 119.038 119.914 -0.225 0.000 2.490 179 V HA -0.029 4.095 4.120 0.007 0.000 0.250 179 V C 2.628 178.247 176.094 -0.792 0.000 1.061 179 V CA 1.655 63.568 62.300 -0.645 0.000 1.064 179 V CB -2.107 29.244 31.823 -0.788 0.000 0.670 179 V HN 1.012 nan 8.190 nan 0.000 0.461 180 A N 0.901 123.514 122.820 -0.346 0.000 1.883 180 A HA -0.203 4.121 4.320 0.007 0.000 0.217 180 A C 2.378 179.888 177.584 -0.123 0.000 1.186 180 A CA 2.861 54.860 52.037 -0.063 0.000 0.624 180 A CB -1.404 17.740 19.000 0.239 0.000 0.822 180 A HN 0.561 nan 8.150 nan 0.000 0.444 181 T N -0.242 114.235 114.554 -0.128 0.000 2.777 181 T HA -0.101 4.254 4.350 0.007 0.000 0.266 181 T C 1.870 176.458 174.700 -0.186 0.000 1.040 181 T CA 1.454 63.474 62.100 -0.132 0.000 1.141 181 T CB -0.217 68.570 68.868 -0.134 0.000 0.868 181 T HN 0.467 nan 8.240 nan 0.000 0.444 182 E N 0.514 120.569 120.200 -0.241 0.000 2.072 182 E HA -0.079 4.275 4.350 0.007 0.000 0.191 182 E C 2.086 178.519 176.600 -0.279 0.000 0.985 182 E CA 1.128 57.385 56.400 -0.238 0.000 0.801 182 E CB -0.419 29.109 29.700 -0.286 0.000 0.750 182 E HN 0.569 nan 8.360 nan 0.000 0.452 183 Y N 1.219 121.271 120.300 -0.414 0.000 2.181 183 Y HA -0.192 4.361 4.550 0.006 0.000 0.288 183 Y C 2.655 177.946 175.900 -1.015 0.000 1.146 183 Y CA 1.230 58.877 58.100 -0.756 0.000 1.164 183 Y CB -0.890 36.891 38.460 -1.132 0.000 0.982 183 Y HN 0.089 nan 8.280 nan 0.000 0.515 184 Q N 0.651 120.106 119.800 -0.575 0.000 2.020 184 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 184 Q C 1.682 177.607 176.000 -0.125 0.000 0.982 184 Q CA 2.251 57.878 55.803 -0.293 0.000 0.838 184 Q CB -0.480 28.226 28.738 -0.053 0.000 0.899 184 Q HN 0.602 nan 8.270 nan 0.000 0.423 185 N N -1.002 117.628 118.700 -0.116 0.000 2.188 185 N HA -0.083 4.661 4.740 0.007 0.000 0.184 185 N C 1.632 177.118 175.510 -0.039 0.000 1.018 185 N CA 0.988 54.001 53.050 -0.062 0.000 0.858 185 N CB -0.016 38.430 38.487 -0.069 0.000 0.989 185 N HN 0.141 nan 8.380 nan 0.000 0.426 186 R N -0.192 120.276 120.500 -0.055 0.000 2.210 186 R HA 0.216 4.561 4.340 0.007 0.000 0.203 186 R C 1.249 177.568 176.300 0.031 0.000 1.010 186 R CA 0.661 56.753 56.100 -0.012 0.000 1.008 186 R CB 0.362 30.655 30.300 -0.012 0.000 0.923 186 R HN 0.294 nan 8.270 nan 0.000 0.469 187 I N -2.008 118.579 120.570 0.029 0.000 3.814 187 I HA 0.037 4.211 4.170 0.007 0.000 0.264 187 I C 1.074 177.367 176.117 0.292 0.000 1.145 187 I CA -0.012 61.389 61.300 0.168 0.000 1.375 187 I CB -0.126 38.034 38.000 0.266 0.000 1.638 187 I HN -0.152 nan 8.210 nan 0.000 0.432 188 F N 2.037 122.034 119.950 0.078 0.000 2.095 188 F HA -0.164 4.367 4.527 0.006 0.000 0.298 188 F C 2.741 178.534 175.800 -0.011 0.000 1.104 188 F CA 1.591 59.591 58.000 0.000 0.000 1.232 188 F CB -1.912 37.042 39.000 -0.076 0.000 0.987 188 F HN 0.011 nan 8.300 nan 0.000 0.475 189 T N 0.947 115.615 114.554 0.191 0.000 2.737 189 T HA -0.072 4.282 4.350 0.007 0.000 0.265 189 T C -0.337 174.410 174.700 0.077 0.000 1.038 189 T CA 1.465 63.624 62.100 0.099 0.000 1.144 189 T CB -1.252 67.653 68.868 0.061 0.000 0.866 189 T HN 0.090 nan 8.240 nan 0.000 0.434 190 P HA 0.025 nan 4.420 nan 0.000 0.216 190 P C 1.123 178.462 177.300 0.065 0.000 1.150 190 P CA 0.954 64.089 63.100 0.058 0.000 0.837 190 P CB -0.105 31.627 31.700 0.053 0.000 0.786 191 L N -2.079 119.202 121.223 0.096 0.000 2.592 191 L HA 0.158 4.502 4.340 0.007 0.000 0.227 191 L C 0.570 177.481 176.870 0.068 0.000 1.127 191 L CA 0.059 54.952 54.840 0.089 0.000 0.884 191 L CB -0.819 41.320 42.059 0.133 0.000 1.065 191 L HN 0.123 nan 8.230 nan 0.000 0.457 192 N N 1.536 120.272 118.700 0.060 0.000 2.738 192 N HA -0.191 4.554 4.740 0.007 0.000 0.249 192 N C -0.277 175.230 175.510 -0.005 0.000 1.047 192 N CA -0.121 52.945 53.050 0.027 0.000 0.707 192 N CB -0.642 37.858 38.487 0.022 0.000 0.937 192 N HN 0.331 nan 8.380 nan 0.000 0.545 193 L N 2.116 123.325 121.223 -0.023 0.000 2.387 193 L HA 0.109 4.453 4.340 0.007 0.000 0.267 193 L C 2.026 178.735 176.870 -0.269 0.000 1.197 193 L CA -0.014 54.748 54.840 -0.130 0.000 1.070 193 L CB 0.094 42.055 42.059 -0.165 0.000 1.349 193 L HN 0.277 nan 8.230 nan 0.000 0.422 194 T N -3.900 110.543 114.554 -0.185 0.000 3.051 194 T HA -0.092 4.262 4.350 0.007 0.000 0.269 194 T C 0.869 175.394 174.700 -0.292 0.000 1.127 194 T CA 0.664 62.643 62.100 -0.202 0.000 1.107 194 T CB -0.043 68.784 68.868 -0.068 0.000 0.898 194 T HN 0.399 nan 8.240 nan 0.000 0.517 195 D N 1.069 121.284 120.400 -0.308 0.000 2.395 195 D HA 0.147 4.791 4.640 0.007 0.000 0.213 195 D C -0.135 175.866 176.300 -0.498 0.000 1.110 195 D CA 0.125 54.001 54.000 -0.208 0.000 0.835 195 D CB 0.590 41.349 40.800 -0.069 0.000 0.965 195 D HN 0.370 nan 8.370 nan 0.000 0.505 196 T N 0.908 114.870 114.554 -0.987 0.000 2.771 196 T HA 0.526 4.880 4.350 0.007 0.000 0.281 196 T C -0.341 173.388 174.700 -1.618 0.000 0.982 196 T CA -0.325 61.065 62.100 -1.185 0.000 0.978 196 T CB 0.798 68.910 68.868 -1.260 0.000 0.930 196 T HN -0.188 nan 8.240 nan 0.000 0.447 197 F N 1.087 120.671 119.950 -0.610 0.000 2.643 197 F HA 0.569 5.098 4.527 0.004 0.000 0.314 197 F C -0.905 174.878 175.800 -0.028 0.000 1.096 197 F CA -1.463 56.396 58.000 -0.235 0.000 0.953 197 F CB 1.650 40.559 39.000 -0.151 0.000 1.345 197 F HN 0.503 nan 8.300 nan 0.000 0.468 198 Y N 1.341 121.808 120.300 0.279 0.000 2.344 198 Y HA 0.492 5.046 4.550 0.006 0.000 0.328 198 Y C -0.287 175.732 175.900 0.199 0.000 1.067 198 Y CA -0.854 57.377 58.100 0.219 0.000 1.247 198 Y CB 1.543 40.218 38.460 0.358 0.000 1.113 198 Y HN 0.454 nan 8.280 nan 0.000 0.465 199 V N 1.525 121.379 119.914 -0.100 0.000 3.427 199 V HA 0.243 4.368 4.120 0.007 0.000 0.305 199 V C 0.405 176.414 176.094 -0.142 0.000 1.412 199 V CA 0.057 62.323 62.300 -0.057 0.000 1.086 199 V CB -1.102 30.667 31.823 -0.088 0.000 0.964 199 V HN 0.857 nan 8.190 nan 0.000 0.439 200 H N 3.967 122.797 119.070 -0.400 0.000 3.152 200 H HA 0.140 4.700 4.556 0.007 0.000 0.319 200 H C -1.307 173.959 175.328 -0.104 0.000 0.994 200 H CA 0.265 56.136 56.048 -0.296 0.000 1.370 200 H CB 1.130 30.641 29.762 -0.417 0.000 1.322 200 H HN 0.318 nan 8.280 nan 0.000 0.590 201 P HA 0.067 nan 4.420 nan 0.000 0.258 201 P C -0.450 176.661 177.300 -0.314 0.000 1.416 201 P CA -0.222 62.421 63.100 -0.760 0.000 0.927 201 P CB 0.173 31.429 31.700 -0.740 0.000 1.444 202 D N 1.422 121.685 120.400 -0.229 0.000 2.472 202 D HA -0.025 4.619 4.640 0.007 0.000 0.237 202 D C 1.341 177.559 176.300 -0.135 0.000 1.141 202 D CA 0.687 54.595 54.000 -0.154 0.000 0.875 202 D CB 1.123 41.843 40.800 -0.133 0.000 1.192 202 D HN 0.056 nan 8.370 nan 0.000 0.450 203 T N -0.319 114.174 114.554 -0.102 0.000 3.065 203 T HA 0.119 4.473 4.350 0.007 0.000 0.252 203 T C 0.965 175.611 174.700 -0.091 0.000 1.099 203 T CA -0.328 61.730 62.100 -0.071 0.000 1.063 203 T CB 0.014 68.861 68.868 -0.036 0.000 0.948 203 T HN 0.104 nan 8.240 nan 0.000 0.506 204 V N 2.355 122.199 119.914 -0.117 0.000 2.686 204 V HA 0.346 4.470 4.120 0.007 0.000 0.295 204 V C 0.272 176.219 176.094 -0.244 0.000 1.055 204 V CA -0.737 61.473 62.300 -0.149 0.000 1.050 204 V CB 1.006 32.756 31.823 -0.120 0.000 0.984 204 V HN 0.447 nan 8.190 nan 0.000 0.482 205 I N 6.745 127.094 120.570 -0.367 0.000 2.312 205 I HA 0.316 4.490 4.170 0.007 0.000 0.290 205 I C -2.218 173.654 176.117 -0.409 0.000 1.008 205 I CA -1.932 59.077 61.300 -0.485 0.000 1.226 205 I CB 1.641 39.181 38.000 -0.766 0.000 1.371 205 I HN 0.460 nan 8.210 nan 0.000 0.468 206 P HA 0.177 nan 4.420 nan 0.000 0.268 206 P C 0.370 177.524 177.300 -0.243 0.000 1.204 206 P CA 0.536 63.362 63.100 -0.456 0.000 0.768 206 P CB 0.570 31.686 31.700 -0.973 0.000 0.842 207 G N 2.463 111.215 108.800 -0.079 0.000 2.796 207 G HA2 -0.172 3.793 3.960 0.007 0.000 0.226 207 G HA3 -0.172 3.793 3.960 0.007 0.000 0.226 207 G C -0.535 174.452 174.900 0.145 0.000 1.381 207 G CA -0.701 44.415 45.100 0.027 0.000 0.867 207 G HN 0.575 nan 8.290 nan 0.000 0.552 208 T N 2.602 117.209 114.554 0.089 0.000 2.853 208 T HA 0.503 4.857 4.350 0.007 0.000 0.298 208 T C 0.468 175.242 174.700 0.123 0.000 0.978 208 T CA 1.137 63.265 62.100 0.046 0.000 1.152 208 T CB 0.012 68.897 68.868 0.028 0.000 0.914 208 T HN 0.994 nan 8.240 nan 0.000 0.539 209 H N -0.218 118.890 119.070 0.064 0.000 2.977 209 H HA 0.722 5.282 4.556 0.006 0.000 0.350 209 H C -0.979 174.436 175.328 0.145 0.000 1.238 209 H CA -1.402 54.709 56.048 0.105 0.000 1.124 209 H CB 1.254 31.059 29.762 0.072 0.000 1.866 209 H HN 0.609 nan 8.280 nan 0.000 0.550 210 A N 1.804 124.840 122.820 0.359 0.000 2.331 210 A HA 0.275 4.599 4.320 0.007 0.000 0.283 210 A C -0.128 177.699 177.584 0.405 0.000 1.142 210 A CA -0.647 51.572 52.037 0.303 0.000 0.812 210 A CB -0.125 19.072 19.000 0.330 0.000 1.074 210 A HN 0.662 nan 8.150 nan 0.000 0.497 211 N N 0.459 119.279 118.700 0.200 0.000 2.503 211 N HA 0.492 5.236 4.740 0.007 0.000 0.267 211 N C 0.303 175.562 175.510 -0.418 0.000 1.214 211 N CA 0.715 53.768 53.050 0.004 0.000 0.959 211 N CB 1.102 39.520 38.487 -0.115 0.000 1.142 211 N HN 0.796 nan 8.380 nan 0.000 0.455 212 G N 0.258 108.604 108.800 -0.757 0.000 2.371 212 G HA2 0.499 4.463 3.960 0.007 0.000 0.326 212 G HA3 0.499 4.463 3.960 0.007 0.000 0.326 212 G C -1.448 172.783 174.900 -1.116 0.000 1.127 212 G CA -0.225 44.151 45.100 -1.207 0.000 0.885 212 G HN 0.410 nan 8.290 nan 0.000 0.477 213 Y N 1.265 121.317 120.300 -0.414 0.000 2.338 213 Y HA 0.340 4.894 4.550 0.007 0.000 0.328 213 Y C -0.036 175.676 175.900 -0.313 0.000 0.965 213 Y CA -0.922 57.007 58.100 -0.284 0.000 1.208 213 Y CB 2.067 40.408 38.460 -0.197 0.000 1.132 213 Y HN 0.449 nan 8.280 nan 0.000 0.469 214 L N 3.966 125.046 121.223 -0.239 0.000 2.313 214 L HA 0.417 4.761 4.340 0.007 0.000 0.282 214 L C 0.119 176.902 176.870 -0.144 0.000 1.092 214 L CA 0.291 54.965 54.840 -0.275 0.000 0.831 214 L CB 0.573 42.380 42.059 -0.420 0.000 1.159 214 L HN 0.572 nan 8.230 nan 0.000 0.442 215 T N 8.057 122.529 114.554 -0.136 0.000 2.794 215 T HA 0.327 4.681 4.350 0.007 0.000 0.296 215 T C -2.367 172.296 174.700 -0.061 0.000 0.949 215 T CA -0.766 61.288 62.100 -0.076 0.000 1.101 215 T CB 0.631 69.461 68.868 -0.063 0.000 0.905 215 T HN 0.529 nan 8.240 nan 0.000 0.516 216 P HA 0.220 nan 4.420 nan 0.000 0.274 216 P C 0.165 177.461 177.300 -0.007 0.000 1.246 216 P CA -0.409 62.683 63.100 -0.013 0.000 0.795 216 P CB 0.944 32.645 31.700 0.002 0.000 1.006 217 D N -0.449 119.955 120.400 0.005 0.000 2.310 217 D HA -0.068 4.576 4.640 0.007 0.000 0.212 217 D C 0.004 176.310 176.300 0.010 0.000 0.965 217 D CA 1.324 55.330 54.000 0.010 0.000 0.879 217 D CB -0.002 40.810 40.800 0.019 0.000 0.921 217 D HN 0.441 nan 8.370 nan 0.000 0.510 218 E N 0.565 120.770 120.200 0.009 0.000 2.223 218 E HA 0.410 4.764 4.350 0.007 0.000 0.282 218 E C -0.226 176.376 176.600 0.003 0.000 1.046 218 E CA -0.278 56.127 56.400 0.008 0.000 0.857 218 E CB 1.030 30.736 29.700 0.009 0.000 1.055 218 E HN 0.042 nan 8.360 nan 0.000 0.409 219 A N 2.856 125.677 122.820 0.003 0.000 2.565 219 A HA 0.395 4.719 4.320 0.007 0.000 0.237 219 A C 1.528 179.109 177.584 -0.004 0.000 1.053 219 A CA 0.642 52.679 52.037 -0.001 0.000 0.755 219 A CB -0.464 18.535 19.000 -0.000 0.000 0.980 219 A HN 0.951 nan 8.150 nan 0.000 0.506 220 G N 1.629 110.424 108.800 -0.008 0.000 2.184 220 G HA2 -0.045 3.920 3.960 0.007 0.000 0.264 220 G HA3 -0.045 3.920 3.960 0.007 0.000 0.264 220 G C 0.999 175.892 174.900 -0.011 0.000 0.975 220 G CA 0.723 45.816 45.100 -0.011 0.000 0.642 220 G HN 2.049 nan 8.290 nan 0.000 0.536 221 G N 0.268 109.064 108.800 -0.007 0.000 2.544 221 G HA2 0.622 4.586 3.960 0.007 0.000 0.242 221 G HA3 0.622 4.586 3.960 0.007 0.000 0.242 221 G C 0.693 175.588 174.900 -0.009 0.000 1.247 221 G CA 0.629 45.726 45.100 -0.004 0.000 0.840 221 G HN 1.610 nan 8.290 nan 0.000 0.578 222 A N 0.921 123.739 122.820 -0.004 0.000 2.498 222 A HA 0.422 4.746 4.320 0.007 0.000 0.239 222 A C 0.696 178.280 177.584 0.001 0.000 1.068 222 A CA -0.173 51.861 52.037 -0.005 0.000 0.766 222 A CB 0.050 19.052 19.000 0.004 0.000 1.003 222 A HN 0.653 nan 8.150 nan 0.000 0.497 223 L N 2.026 123.247 121.223 -0.003 0.000 2.436 223 L HA 0.337 4.682 4.340 0.007 0.000 0.265 223 L C -0.213 176.697 176.870 0.068 0.000 1.168 223 L CA -0.575 54.278 54.840 0.022 0.000 0.815 223 L CB 0.834 42.905 42.059 0.021 0.000 1.109 223 L HN 0.404 nan 8.230 nan 0.000 0.462 224 V N 1.081 121.029 119.914 0.057 0.000 2.398 224 V HA 0.125 4.249 4.120 0.007 0.000 0.286 224 V C -0.029 176.080 176.094 0.026 0.000 1.026 224 V CA -0.667 61.668 62.300 0.058 0.000 0.868 224 V CB 1.598 33.442 31.823 0.035 0.000 0.982 224 V HN 0.654 nan 8.190 nan 0.000 0.443 225 D N 3.544 123.980 120.400 0.061 0.000 2.346 225 D HA 0.040 4.684 4.640 0.007 0.000 0.260 225 D C 0.944 177.182 176.300 -0.103 0.000 1.252 225 D CA 0.274 54.205 54.000 -0.116 0.000 0.895 225 D CB 1.361 42.157 40.800 -0.007 0.000 1.097 225 D HN 0.677 nan 8.370 nan 0.000 0.489 226 S N 1.310 116.831 115.700 -0.299 0.000 2.593 226 S HA 0.017 4.491 4.470 0.007 0.000 0.236 226 S C 1.493 176.069 174.600 -0.039 0.000 0.991 226 S CA -0.373 57.650 58.200 -0.295 0.000 0.963 226 S CB 0.330 62.971 63.200 -0.932 0.000 0.865 226 S HN 0.378 nan 8.310 nan 0.000 0.488 227 T N 2.882 117.395 114.554 -0.068 0.000 2.624 227 T HA -0.138 4.216 4.350 0.007 0.000 0.268 227 T C 0.450 175.239 174.700 0.148 0.000 1.041 227 T CA 1.491 63.639 62.100 0.081 0.000 1.159 227 T CB -0.372 68.533 68.868 0.062 0.000 0.863 227 T HN 0.623 nan 8.240 nan 0.000 0.434 228 E N 2.414 122.695 120.200 0.134 0.000 2.055 228 E HA 0.390 4.744 4.350 0.007 0.000 0.274 228 E C -0.160 176.532 176.600 0.153 0.000 0.949 228 E CA -0.438 56.022 56.400 0.100 0.000 0.775 228 E CB 0.708 30.440 29.700 0.053 0.000 1.097 228 E HN 0.585 nan 8.360 nan 0.000 0.404 229 Q N 0.090 119.980 119.800 0.151 0.000 2.534 229 Q HA 0.302 4.646 4.340 0.007 0.000 0.290 229 Q C 0.343 176.408 176.000 0.108 0.000 0.991 229 Q CA -0.824 55.083 55.803 0.173 0.000 0.783 229 Q CB 0.912 29.879 28.738 0.382 0.000 1.470 229 Q HN 0.311 nan 8.270 nan 0.000 0.406 230 T N -2.662 111.954 114.554 0.102 0.000 2.951 230 T HA -0.012 4.342 4.350 0.007 0.000 0.268 230 T C 1.170 175.924 174.700 0.090 0.000 1.073 230 T CA 0.944 63.074 62.100 0.049 0.000 1.134 230 T CB -0.430 68.462 68.868 0.040 0.000 0.884 230 T HN 0.976 nan 8.240 nan 0.000 0.479 231 V N 0.888 120.884 119.914 0.136 0.000 3.774 231 V HA -0.274 3.850 4.120 0.007 0.000 0.216 231 V C 1.864 177.829 176.094 -0.215 0.000 0.441 231 V CA 0.835 63.052 62.300 -0.138 0.000 0.985 231 V CB -3.236 28.471 31.823 -0.194 0.000 1.085 231 V HN 0.644 nan 8.190 nan 0.000 1.240 232 S N 0.418 116.215 115.700 0.163 0.000 2.469 232 S HA -0.129 4.345 4.470 0.007 0.000 0.238 232 S C 1.461 176.235 174.600 0.290 0.000 0.998 232 S CA 1.503 59.884 58.200 0.301 0.000 0.957 232 S CB -0.215 63.288 63.200 0.506 0.000 0.764 232 S HN 0.998 nan 8.310 nan 0.000 0.514 233 W N 0.401 121.947 121.300 0.411 0.000 2.699 233 W HA 0.313 4.978 4.660 0.008 0.000 0.249 233 W C 1.299 178.002 176.519 0.308 0.000 1.280 233 W CA 0.625 58.135 57.345 0.275 0.000 1.345 233 W CB -0.781 28.910 29.460 0.386 0.000 1.128 233 W HN 0.378 nan 8.180 nan 0.000 0.642 234 A N 0.079 122.651 122.820 -0.414 0.000 1.988 234 A HA 0.080 4.404 4.320 0.007 0.000 0.198 234 A C 1.517 179.054 177.584 -0.079 0.000 1.507 234 A CA 0.910 52.760 52.037 -0.311 0.000 0.901 234 A CB -0.177 18.315 19.000 -0.846 0.000 1.007 234 A HN 0.176 nan 8.150 nan 0.000 0.502 235 Q N -0.552 119.148 119.800 -0.167 0.000 2.224 235 Q HA -0.341 4.003 4.340 0.007 0.000 0.415 235 Q C 1.542 177.725 176.000 0.304 0.000 0.619 235 Q CA 2.318 58.120 55.803 -0.003 0.000 0.957 235 Q CB -1.528 27.099 28.738 -0.185 0.000 2.552 235 Q HN 0.876 nan 8.270 nan 0.000 0.903 236 S N 0.129 116.057 115.700 0.379 0.000 2.547 236 S HA 0.184 4.658 4.470 0.007 0.000 0.235 236 S C 1.436 176.249 174.600 0.355 0.000 0.980 236 S CA 0.855 59.282 58.200 0.379 0.000 0.941 236 S CB 0.164 63.547 63.200 0.304 0.000 0.763 236 S HN 0.614 nan 8.310 nan 0.000 0.532 237 A N 0.758 123.750 122.820 0.287 0.000 2.169 237 A HA 0.653 4.978 4.320 0.007 0.000 0.210 237 A C 1.568 179.217 177.584 0.108 0.000 1.168 237 A CA 0.408 52.593 52.037 0.248 0.000 0.813 237 A CB -0.044 19.131 19.000 0.292 0.000 0.861 237 A HN 0.853 nan 8.150 nan 0.000 0.481 238 G N -2.133 106.695 108.800 0.047 0.000 4.882 238 G HA2 0.371 4.336 3.960 0.007 0.000 0.210 238 G HA3 0.371 4.336 3.960 0.007 0.000 0.210 238 G C 0.485 175.329 174.900 -0.094 0.000 0.811 238 G CA 0.629 45.709 45.100 -0.033 0.000 0.832 238 G HN 0.742 nan 8.290 nan 0.000 0.467 239 A N 0.144 122.947 122.820 -0.028 0.000 2.345 239 A HA 0.651 4.976 4.320 0.007 0.000 0.225 239 A C 0.903 178.395 177.584 -0.154 0.000 1.243 239 A CA 0.027 51.977 52.037 -0.145 0.000 0.875 239 A CB 0.271 19.099 19.000 -0.288 0.000 0.929 239 A HN 0.376 nan 8.150 nan 0.000 0.502 240 V N 0.890 120.759 119.914 -0.075 0.000 2.843 240 V HA 0.151 4.276 4.120 0.007 0.000 0.305 240 V C 0.133 176.057 176.094 -0.284 0.000 1.065 240 V CA 0.523 62.709 62.300 -0.191 0.000 1.116 240 V CB 1.084 32.608 31.823 -0.499 0.000 0.968 240 V HN 0.405 nan 8.190 nan 0.000 0.487 241 I N 3.372 123.761 120.570 -0.302 0.000 2.474 241 I HA 0.595 4.769 4.170 0.007 0.000 0.294 241 I C 0.150 176.014 176.117 -0.421 0.000 1.005 241 I CA 0.361 61.465 61.300 -0.327 0.000 1.113 241 I CB 1.942 39.836 38.000 -0.177 0.000 1.289 241 I HN 0.743 nan 8.210 nan 0.000 0.436 242 S N 2.968 118.313 115.700 -0.592 0.000 2.873 242 S HA 0.727 5.201 4.470 0.007 0.000 0.303 242 S C -1.272 172.921 174.600 -0.678 0.000 1.222 242 S CA -0.281 57.575 58.200 -0.573 0.000 0.923 242 S CB 1.531 64.417 63.200 -0.523 0.000 1.286 242 S HN 0.736 nan 8.310 nan 0.000 0.571 243 S N -0.364 115.097 115.700 -0.398 0.000 2.661 243 S HA 0.494 4.968 4.470 0.007 0.000 0.285 243 S C 0.996 175.686 174.600 0.150 0.000 1.138 243 S CA 0.274 58.416 58.200 -0.098 0.000 0.855 243 S CB 0.649 63.858 63.200 0.015 0.000 1.136 243 S HN 1.091 nan 8.310 nan 0.000 0.484 244 T N -1.361 113.422 114.554 0.382 0.000 2.788 244 T HA -0.197 4.157 4.350 0.007 0.000 0.268 244 T C 1.699 176.535 174.700 0.226 0.000 1.044 244 T CA 1.631 63.940 62.100 0.349 0.000 1.139 244 T CB -0.762 68.280 68.868 0.290 0.000 0.867 244 T HN 0.705 nan 8.240 nan 0.000 0.454 245 Q N 0.966 120.864 119.800 0.163 0.000 2.050 245 Q HA -0.186 4.158 4.340 0.007 0.000 0.202 245 Q C 1.842 177.910 176.000 0.114 0.000 0.980 245 Q CA 1.983 57.860 55.803 0.124 0.000 0.840 245 Q CB -0.238 28.553 28.738 0.088 0.000 0.898 245 Q HN 0.475 nan 8.270 nan 0.000 0.424 246 D N 0.263 120.707 120.400 0.074 0.000 2.117 246 D HA -0.124 4.520 4.640 0.007 0.000 0.198 246 D C 1.919 178.300 176.300 0.135 0.000 0.982 246 D CA 0.922 54.951 54.000 0.048 0.000 0.828 246 D CB -0.113 40.640 40.800 -0.079 0.000 0.967 246 D HN 0.297 nan 8.370 nan 0.000 0.464 247 L N 0.588 121.921 121.223 0.184 0.000 2.093 247 L HA -0.148 4.196 4.340 0.007 0.000 0.208 247 L C 1.860 178.966 176.870 0.392 0.000 1.085 247 L CA 0.934 55.969 54.840 0.326 0.000 0.755 247 L CB -0.303 42.007 42.059 0.418 0.000 0.904 247 L HN -0.058 nan 8.230 nan 0.000 0.435 248 D N -0.339 120.247 120.400 0.309 0.000 2.097 248 D HA -0.151 4.493 4.640 0.007 0.000 0.195 248 D C 2.175 178.605 176.300 0.217 0.000 0.989 248 D CA 1.601 55.769 54.000 0.279 0.000 0.827 248 D CB -0.204 40.719 40.800 0.205 0.000 0.966 248 D HN 0.194 nan 8.370 nan 0.000 0.456 249 T N 0.494 115.149 114.554 0.169 0.000 2.684 249 T HA -0.168 4.187 4.350 0.007 0.000 0.267 249 T C 1.704 176.460 174.700 0.094 0.000 1.036 249 T CA 0.855 63.026 62.100 0.118 0.000 1.148 249 T CB -0.485 68.443 68.868 0.101 0.000 0.863 249 T HN 0.127 nan 8.240 nan 0.000 0.436 250 F N 1.262 121.174 119.950 -0.063 0.000 2.075 250 F HA -0.058 4.472 4.527 0.007 0.000 0.297 250 F C 1.727 177.326 175.800 -0.335 0.000 1.113 250 F CA 1.146 58.988 58.000 -0.263 0.000 1.218 250 F CB -0.584 38.138 39.000 -0.463 0.000 0.984 250 F HN 0.087 nan 8.300 nan 0.000 0.472 251 F N 0.274 120.149 119.950 -0.124 0.000 2.234 251 F HA -0.107 4.424 4.527 0.008 0.000 0.299 251 F C 2.707 178.408 175.800 -0.164 0.000 1.087 251 F CA 1.421 59.273 58.000 -0.246 0.000 1.340 251 F CB -1.229 37.767 39.000 -0.006 0.000 1.031 251 F HN -0.088 nan 8.300 nan 0.000 0.500 252 S N -0.122 115.631 115.700 0.087 0.000 2.368 252 S HA -0.153 4.321 4.470 0.007 0.000 0.224 252 S C 2.383 176.961 174.600 -0.038 0.000 1.029 252 S CA 1.022 59.257 58.200 0.058 0.000 0.988 252 S CB -0.624 62.625 63.200 0.081 0.000 0.838 252 S HN 0.355 nan 8.310 nan 0.000 0.462 253 A N 1.254 124.010 122.820 -0.108 0.000 1.930 253 A HA -0.022 4.302 4.320 0.007 0.000 0.217 253 A C 2.099 179.557 177.584 -0.210 0.000 1.175 253 A CA 1.260 53.215 52.037 -0.135 0.000 0.627 253 A CB -0.644 18.280 19.000 -0.126 0.000 0.815 253 A HN 0.424 nan 8.150 nan 0.000 0.443 254 L N -0.854 120.143 121.223 -0.378 0.000 1.994 254 L HA -0.137 4.207 4.340 0.007 0.000 0.208 254 L C 2.268 179.029 176.870 -0.182 0.000 1.071 254 L CA 2.174 56.791 54.840 -0.372 0.000 0.745 254 L CB -0.500 41.211 42.059 -0.580 0.000 0.892 254 L HN 0.289 nan 8.230 nan 0.000 0.431 255 M N -0.463 119.070 119.600 -0.112 0.000 2.296 255 M HA -0.033 4.451 4.480 0.007 0.000 0.265 255 M C 2.255 178.513 176.300 -0.070 0.000 1.064 255 M CA 1.489 56.744 55.300 -0.075 0.000 1.109 255 M CB -1.707 30.882 32.600 -0.019 0.000 1.396 255 M HN 0.625 nan 8.290 nan 0.000 0.430 256 S N -0.490 115.177 115.700 -0.056 0.000 2.650 256 S HA 0.280 4.754 4.470 0.007 0.000 0.219 256 S C 1.359 175.928 174.600 -0.051 0.000 0.960 256 S CA 0.428 58.603 58.200 -0.040 0.000 0.925 256 S CB -0.766 62.422 63.200 -0.020 0.000 0.775 256 S HN 0.679 nan 8.310 nan 0.000 0.525 257 G N 1.030 109.787 108.800 -0.072 0.000 2.182 257 G HA2 -0.255 3.709 3.960 0.007 0.000 0.248 257 G HA3 -0.255 3.709 3.960 0.007 0.000 0.248 257 G C 0.321 175.184 174.900 -0.062 0.000 1.042 257 G CA 0.361 45.420 45.100 -0.069 0.000 0.775 257 G HN 0.600 nan 8.290 nan 0.000 0.501 258 Q N -1.139 118.618 119.800 -0.072 0.000 2.319 258 Q HA 0.421 4.765 4.340 0.007 0.000 0.202 258 Q C 2.216 178.181 176.000 -0.058 0.000 0.896 258 Q CA 0.163 55.932 55.803 -0.056 0.000 0.942 258 Q CB 0.397 29.106 28.738 -0.048 0.000 1.083 258 Q HN 0.622 nan 8.270 nan 0.000 0.510 259 L N 0.376 121.550 121.223 -0.082 0.000 2.693 259 L HA 0.368 4.712 4.340 0.007 0.000 0.235 259 L C 0.306 177.146 176.870 -0.050 0.000 1.127 259 L CA -0.002 54.797 54.840 -0.069 0.000 0.914 259 L CB 0.324 42.311 42.059 -0.120 0.000 1.193 259 L HN 0.246 nan 8.230 nan 0.000 0.502 260 M N -3.267 116.302 119.600 -0.052 0.000 3.231 260 M HA 0.324 4.808 4.480 0.007 0.000 0.282 260 M C -0.744 175.529 176.300 -0.044 0.000 1.126 260 M CA -0.797 54.478 55.300 -0.043 0.000 0.820 260 M CB 1.358 33.931 32.600 -0.045 0.000 1.624 260 M HN -0.129 nan 8.290 nan 0.000 0.535 261 S N 0.834 116.510 115.700 -0.040 0.000 2.584 261 S HA 0.579 5.053 4.470 0.007 0.000 0.270 261 S C 1.089 175.662 174.600 -0.046 0.000 1.346 261 S CA -0.037 58.140 58.200 -0.038 0.000 1.018 261 S CB 1.226 64.406 63.200 -0.034 0.000 0.899 261 S HN 1.117 nan 8.310 nan 0.000 0.542 262 A N 2.120 124.914 122.820 -0.043 0.000 1.940 262 A HA 0.103 4.428 4.320 0.007 0.000 0.219 262 A C 2.402 179.954 177.584 -0.053 0.000 1.176 262 A CA 1.863 53.871 52.037 -0.049 0.000 0.631 262 A CB -1.672 17.304 19.000 -0.041 0.000 0.814 262 A HN 1.357 nan 8.150 nan 0.000 0.446 263 A N -1.286 121.506 122.820 -0.046 0.000 1.877 263 A HA -0.174 4.150 4.320 0.007 0.000 0.216 263 A C 2.111 179.662 177.584 -0.055 0.000 1.186 263 A CA 1.949 53.959 52.037 -0.047 0.000 0.620 263 A CB -0.479 18.499 19.000 -0.037 0.000 0.822 263 A HN 0.445 nan 8.150 nan 0.000 0.443 264 Q N -1.003 118.766 119.800 -0.052 0.000 2.167 264 Q HA -0.042 4.302 4.340 0.007 0.000 0.202 264 Q C 1.961 177.917 176.000 -0.072 0.000 0.970 264 Q CA 1.152 56.921 55.803 -0.056 0.000 0.855 264 Q CB -0.557 28.154 28.738 -0.045 0.000 0.911 264 Q HN 0.592 nan 8.270 nan 0.000 0.438 265 L N 0.012 121.188 121.223 -0.078 0.000 2.093 265 L HA -0.047 4.297 4.340 0.007 0.000 0.208 265 L C 1.856 178.648 176.870 -0.130 0.000 1.085 265 L CA 1.919 56.700 54.840 -0.099 0.000 0.755 265 L CB -0.818 41.183 42.059 -0.095 0.000 0.904 265 L HN 0.149 nan 8.230 nan 0.000 0.435 266 A N -1.129 121.622 122.820 -0.115 0.000 1.902 266 A HA -0.207 4.118 4.320 0.007 0.000 0.217 266 A C 2.145 179.628 177.584 -0.168 0.000 1.181 266 A CA 1.558 53.514 52.037 -0.135 0.000 0.623 266 A CB -0.525 18.418 19.000 -0.095 0.000 0.818 266 A HN 0.568 nan 8.150 nan 0.000 0.443 267 Q N -0.994 118.728 119.800 -0.129 0.000 2.124 267 Q HA -0.154 4.190 4.340 0.007 0.000 0.202 267 Q C 2.062 177.960 176.000 -0.170 0.000 0.977 267 Q CA 1.577 57.305 55.803 -0.124 0.000 0.850 267 Q CB -0.507 28.186 28.738 -0.075 0.000 0.901 267 Q HN 0.814 nan 8.270 nan 0.000 0.429 268 M N 0.225 119.724 119.600 -0.167 0.000 2.279 268 M HA -0.160 4.324 4.480 0.007 0.000 0.264 268 M C 0.832 176.895 176.300 -0.396 0.000 1.062 268 M CA 1.385 56.576 55.300 -0.181 0.000 1.099 268 M CB 0.231 32.764 32.600 -0.111 0.000 1.394 268 M HN 0.097 nan 8.290 nan 0.000 0.426 269 Q N 0.227 119.706 119.800 -0.536 0.000 2.201 269 Q HA 0.136 4.481 4.340 0.007 0.000 0.217 269 Q C -0.604 174.608 176.000 -1.314 0.000 0.860 269 Q CA -0.141 55.012 55.803 -1.084 0.000 0.984 269 Q CB 0.459 28.847 28.738 -0.582 0.000 1.095 269 Q HN 0.545 nan 8.270 nan 0.000 0.477 270 Q N 0.611 119.950 119.800 -0.768 0.000 2.361 270 Q HA 0.084 4.428 4.340 0.007 0.000 0.250 270 Q C -1.085 174.651 176.000 -0.439 0.000 1.023 270 Q CA -0.168 55.339 55.803 -0.494 0.000 0.915 270 Q CB 0.358 28.967 28.738 -0.215 0.000 1.238 270 Q HN 0.231 nan 8.270 nan 0.000 0.451 271 W N 2.145 123.478 121.300 0.055 0.000 2.266 271 W HA 0.162 4.826 4.660 0.007 0.000 0.317 271 W C 0.344 176.904 176.519 0.069 0.000 1.310 271 W CA -0.493 56.887 57.345 0.058 0.000 1.207 271 W CB 0.789 30.273 29.460 0.040 0.000 1.199 271 W HN 0.264 nan 8.180 nan 0.000 0.544 272 T N 2.641 117.413 114.554 0.363 0.000 2.794 272 T HA 0.219 4.573 4.350 0.007 0.000 0.280 272 T C 0.105 174.914 174.700 0.181 0.000 0.987 272 T CA -0.681 61.573 62.100 0.256 0.000 0.993 272 T CB 0.944 69.992 68.868 0.300 0.000 0.939 272 T HN 0.200 nan 8.240 nan 0.000 0.449 273 T N 2.977 117.603 114.554 0.120 0.000 2.902 273 T HA 0.131 4.485 4.350 0.007 0.000 0.301 273 T C 1.312 175.973 174.700 -0.064 0.000 1.012 273 T CA -0.226 61.894 62.100 0.034 0.000 1.151 273 T CB 0.635 69.530 68.868 0.046 0.000 0.946 273 T HN 0.359 nan 8.240 nan 0.000 0.542 274 V N 3.193 122.999 119.914 -0.179 0.000 2.743 274 V HA 0.180 4.305 4.120 0.007 0.000 0.237 274 V C 0.713 176.751 176.094 -0.092 0.000 1.113 274 V CA 0.726 62.832 62.300 -0.323 0.000 1.141 274 V CB -0.104 31.456 31.823 -0.439 0.000 0.873 274 V HN 1.006 nan 8.190 nan 0.000 0.486 275 N N -2.148 116.499 118.700 -0.088 0.000 3.277 275 N HA 0.077 4.821 4.740 0.007 0.000 0.278 275 N C 0.637 176.107 175.510 -0.066 0.000 1.544 275 N CA 0.127 53.146 53.050 -0.052 0.000 0.869 275 N CB 0.650 39.108 38.487 -0.049 0.000 1.584 275 N HN -0.078 nan 8.380 nan 0.000 0.564 276 S N -1.952 113.713 115.700 -0.057 0.000 2.440 276 S HA -0.140 4.334 4.470 0.007 0.000 0.238 276 S C 0.919 175.462 174.600 -0.094 0.000 1.010 276 S CA 1.571 59.733 58.200 -0.063 0.000 0.972 276 S CB -1.155 62.014 63.200 -0.051 0.000 0.774 276 S HN 0.943 nan 8.310 nan 0.000 0.501 277 T N -2.419 112.063 114.554 -0.120 0.000 3.231 277 T HA 0.434 4.789 4.350 0.007 0.000 0.292 277 T C -0.140 174.430 174.700 -0.216 0.000 1.001 277 T CA -0.641 61.361 62.100 -0.163 0.000 0.920 277 T CB 0.099 68.870 68.868 -0.160 0.000 1.140 277 T HN 0.385 nan 8.240 nan 0.000 0.525 278 Q N -0.208 119.472 119.800 -0.199 0.000 2.379 278 Q HA 0.665 5.009 4.340 0.007 0.000 0.278 278 Q C -1.014 174.853 176.000 -0.221 0.000 1.068 278 Q CA -1.207 54.453 55.803 -0.240 0.000 0.816 278 Q CB 2.563 31.186 28.738 -0.191 0.000 1.387 278 Q HN 0.450 nan 8.270 nan 0.000 0.413 279 G N 0.349 108.988 108.800 -0.269 0.000 2.642 279 G HA2 0.616 4.581 3.960 0.007 0.000 0.293 279 G HA3 0.616 4.581 3.960 0.007 0.000 0.293 279 G C -2.307 172.638 174.900 0.074 0.000 1.341 279 G CA -0.284 44.752 45.100 -0.108 0.000 0.916 279 G HN 0.425 nan 8.290 nan 0.000 0.474 280 Y N -0.137 120.284 120.300 0.202 0.000 2.425 280 Y HA 0.596 5.151 4.550 0.007 0.000 0.344 280 Y C 0.653 176.848 175.900 0.491 0.000 0.969 280 Y CA 0.196 58.492 58.100 0.327 0.000 1.052 280 Y CB 2.235 40.799 38.460 0.173 0.000 1.215 280 Y HN 0.790 nan 8.280 nan 0.000 0.451 281 G N 3.552 112.422 108.800 0.116 0.000 3.198 281 G HA2 0.311 4.275 3.960 0.007 0.000 0.203 281 G HA3 0.311 4.275 3.960 0.007 0.000 0.203 281 G C -1.069 173.878 174.900 0.079 0.000 1.950 281 G CA -0.655 44.400 45.100 -0.074 0.000 0.798 281 G HN 0.484 nan 8.290 nan 0.000 0.720 282 L N 1.287 122.517 121.223 0.012 0.000 2.324 282 L HA 0.496 4.841 4.340 0.007 0.000 0.274 282 L C 0.980 178.006 176.870 0.260 0.000 1.012 282 L CA -0.008 54.950 54.840 0.196 0.000 0.859 282 L CB 1.221 43.343 42.059 0.106 0.000 1.224 282 L HN 0.836 nan 8.230 nan 0.000 0.429 283 G N 2.890 111.985 108.800 0.492 0.000 2.305 283 G HA2 -0.276 3.688 3.960 0.007 0.000 0.287 283 G HA3 -0.276 3.688 3.960 0.007 0.000 0.287 283 G C -0.726 174.295 174.900 0.202 0.000 1.036 283 G CA 0.385 45.707 45.100 0.371 0.000 0.887 283 G HN 0.446 nan 8.290 nan 0.000 0.505 284 L N -1.191 119.920 121.223 -0.188 0.000 2.513 284 L HA 0.753 5.098 4.340 0.007 0.000 0.261 284 L C -0.266 176.396 176.870 -0.347 0.000 0.945 284 L CA -1.016 53.789 54.840 -0.059 0.000 0.848 284 L CB 1.599 43.731 42.059 0.123 0.000 1.334 284 L HN 0.210 nan 8.230 nan 0.000 0.407 285 R N 3.098 123.460 120.500 -0.230 0.000 2.664 285 R HA 0.634 4.979 4.340 0.007 0.000 0.286 285 R C -0.884 175.357 176.300 -0.098 0.000 0.967 285 R CA -0.934 55.066 56.100 -0.166 0.000 0.933 285 R CB 2.151 32.357 30.300 -0.156 0.000 1.146 285 R HN 0.536 nan 8.270 nan 0.000 0.468 286 R N 2.329 122.585 120.500 -0.407 0.000 2.494 286 R HA 0.376 4.720 4.340 0.007 0.000 0.305 286 R C -0.855 175.102 176.300 -0.572 0.000 0.959 286 R CA -0.620 55.005 56.100 -0.792 0.000 0.864 286 R CB 1.189 30.517 30.300 -1.620 0.000 1.159 286 R HN 0.569 nan 8.270 nan 0.000 0.446 287 R N 2.587 122.722 120.500 -0.609 0.000 2.534 287 R HA 0.286 4.630 4.340 0.007 0.000 0.301 287 R C -1.283 174.688 176.300 -0.548 0.000 0.961 287 R CA -0.916 54.854 56.100 -0.550 0.000 0.871 287 R CB 1.866 31.749 30.300 -0.696 0.000 1.170 287 R HN 0.528 nan 8.270 nan 0.000 0.446 288 D N 4.130 124.281 120.400 -0.415 0.000 2.329 288 D HA 0.245 4.889 4.640 0.007 0.000 0.232 288 D C 0.235 176.365 176.300 -0.284 0.000 1.088 288 D CA -0.253 53.541 54.000 -0.344 0.000 0.835 288 D CB 1.432 42.071 40.800 -0.268 0.000 1.078 288 D HN 0.204 nan 8.370 nan 0.000 0.495 289 L N 0.882 121.942 121.223 -0.272 0.000 2.439 289 L HA 0.163 4.507 4.340 0.007 0.000 0.259 289 L C 2.032 178.812 176.870 -0.149 0.000 1.129 289 L CA -0.590 54.124 54.840 -0.210 0.000 0.803 289 L CB 0.748 42.690 42.059 -0.195 0.000 1.161 289 L HN 0.368 nan 8.230 nan 0.000 0.462 290 S N -0.601 115.027 115.700 -0.120 0.000 2.419 290 S HA -0.172 4.302 4.470 0.007 0.000 0.235 290 S C 1.399 175.954 174.600 -0.074 0.000 1.019 290 S CA 0.920 59.065 58.200 -0.091 0.000 0.982 290 S CB -0.837 62.316 63.200 -0.078 0.000 0.789 290 S HN 0.845 nan 8.310 nan 0.000 0.490 291 c N 0.793 119.352 118.600 -0.069 0.000 2.454 291 c HA 0.769 5.343 4.570 0.007 0.000 0.321 291 c C 1.790 175.847 174.090 -0.055 0.000 1.299 291 c CA -0.831 55.467 56.329 -0.051 0.000 1.683 291 c CB -1.574 40.916 42.510 -0.032 0.000 1.772 291 c HN 0.970 nan 8.230 nan 0.000 0.596 292 G N 1.026 109.782 108.800 -0.075 0.000 2.160 292 G HA2 -0.246 3.719 3.960 0.007 0.000 0.251 292 G HA3 -0.246 3.719 3.960 0.007 0.000 0.251 292 G C -0.199 174.650 174.900 -0.084 0.000 1.008 292 G CA 0.484 45.539 45.100 -0.075 0.000 0.724 292 G HN 0.727 nan 8.290 nan 0.000 0.514 293 I N 0.798 121.301 120.570 -0.111 0.000 2.460 293 I HA 0.486 4.661 4.170 0.007 0.000 0.298 293 I C 0.263 176.233 176.117 -0.244 0.000 0.989 293 I CA -0.646 60.575 61.300 -0.132 0.000 1.173 293 I CB 2.013 39.953 38.000 -0.101 0.000 1.338 293 I HN 0.069 nan 8.210 nan 0.000 0.456 294 S N 4.671 120.206 115.700 -0.276 0.000 2.509 294 S HA 0.701 5.175 4.470 0.007 0.000 0.297 294 S C -0.508 173.675 174.600 -0.695 0.000 1.118 294 S CA -0.666 57.235 58.200 -0.499 0.000 1.074 294 S CB 2.011 64.920 63.200 -0.485 0.000 1.038 294 S HN 0.437 nan 8.310 nan 0.000 0.498 295 V N 0.658 120.003 119.914 -0.948 0.000 3.001 295 V HA 0.776 4.900 4.120 0.007 0.000 0.314 295 V C -1.927 173.640 176.094 -0.878 0.000 1.099 295 V CA -0.965 60.827 62.300 -0.846 0.000 0.989 295 V CB 1.131 32.425 31.823 -0.881 0.000 1.040 295 V HN 0.840 nan 8.190 nan 0.000 0.434 296 Y N 1.144 121.456 120.300 0.021 0.000 2.425 296 Y HA 0.960 5.514 4.550 0.007 0.000 0.344 296 Y C 0.713 176.489 175.900 -0.207 0.000 0.969 296 Y CA 0.175 58.304 58.100 0.049 0.000 1.052 296 Y CB 2.405 40.908 38.460 0.071 0.000 1.215 296 Y HN 1.274 nan 8.280 nan 0.000 0.451 297 G N 0.713 109.251 108.800 -0.436 0.000 2.591 297 G HA2 0.226 4.190 3.960 0.007 0.000 0.104 297 G HA3 0.226 4.190 3.960 0.007 0.000 0.104 297 G C -1.941 172.292 174.900 -1.112 0.000 1.097 297 G CA -0.545 43.742 45.100 -1.355 0.000 1.076 297 G HN 0.668 nan 8.290 nan 0.000 0.485 298 H N -0.181 117.953 119.070 -1.560 0.000 3.060 298 H HA 0.563 5.123 4.556 0.007 0.000 0.330 298 H C -0.554 174.555 175.328 -0.365 0.000 1.305 298 H CA 0.484 56.177 56.048 -0.591 0.000 1.209 298 H CB 1.632 31.333 29.762 -0.102 0.000 1.913 298 H HN 0.911 nan 8.280 nan 0.000 0.534 299 T N 0.224 114.884 114.554 0.176 0.000 2.927 299 T HA 0.709 5.063 4.350 0.007 0.000 0.281 299 T C 0.507 175.313 174.700 0.177 0.000 0.998 299 T CA -0.628 61.511 62.100 0.065 0.000 1.019 299 T CB 2.049 70.837 68.868 -0.134 0.000 1.061 299 T HN 0.644 nan 8.240 nan 0.000 0.518 300 G N -0.070 108.781 108.800 0.084 0.000 2.682 300 G HA2 0.576 4.540 3.960 0.007 0.000 0.300 300 G HA3 0.576 4.540 3.960 0.007 0.000 0.300 300 G C -1.208 173.808 174.900 0.195 0.000 1.391 300 G CA -0.758 44.439 45.100 0.162 0.000 0.990 300 G HN 0.789 nan 8.290 nan 0.000 0.501 301 T N 0.978 115.666 114.554 0.223 0.000 2.949 301 T HA 0.591 4.945 4.350 0.007 0.000 0.300 301 T C -0.615 174.239 174.700 0.256 0.000 0.988 301 T CA -0.316 61.946 62.100 0.269 0.000 0.993 301 T CB 1.588 70.618 68.868 0.269 0.000 0.984 301 T HN 0.469 nan 8.240 nan 0.000 0.442 302 V N 2.873 122.928 119.914 0.235 0.000 2.962 302 V HA 0.413 4.537 4.120 0.007 0.000 0.313 302 V C -0.419 175.757 176.094 0.137 0.000 1.099 302 V CA -1.343 61.136 62.300 0.298 0.000 0.971 302 V CB 2.274 34.273 31.823 0.293 0.000 1.028 302 V HN 0.745 nan 8.190 nan 0.000 0.430 303 Q N 1.992 121.817 119.800 0.043 0.000 2.264 303 Q HA 0.377 4.721 4.340 0.007 0.000 0.296 303 Q C 1.167 176.993 176.000 -0.290 0.000 1.103 303 Q CA 1.643 57.286 55.803 -0.267 0.000 0.967 303 Q CB -0.112 28.282 28.738 -0.574 0.000 1.090 303 Q HN 1.272 nan 8.270 nan 0.000 0.379 304 G N 1.873 110.421 108.800 -0.420 0.000 2.176 304 G HA2 -0.282 3.682 3.960 0.007 0.000 0.253 304 G HA3 -0.282 3.682 3.960 0.007 0.000 0.253 304 G C -0.632 173.836 174.900 -0.720 0.000 0.979 304 G CA -0.247 44.499 45.100 -0.591 0.000 0.641 304 G HN 0.525 nan 8.290 nan 0.000 0.530 305 Y N -0.879 119.298 120.300 -0.205 0.000 2.361 305 Y HA 0.641 5.195 4.550 0.007 0.000 0.328 305 Y C -0.716 175.161 175.900 -0.038 0.000 1.044 305 Y CA -1.300 56.748 58.100 -0.087 0.000 1.085 305 Y CB 1.459 39.952 38.460 0.055 0.000 1.194 305 Y HN 0.079 nan 8.280 nan 0.000 0.438 306 Y N 1.754 122.139 120.300 0.142 0.000 2.335 306 Y HA 0.607 5.161 4.550 0.007 0.000 0.338 306 Y C 0.058 176.010 175.900 0.087 0.000 0.977 306 Y CA -1.342 56.810 58.100 0.087 0.000 1.114 306 Y CB 2.181 40.689 38.460 0.080 0.000 1.182 306 Y HN 0.475 nan 8.280 nan 0.000 0.463 307 T N 3.893 118.585 114.554 0.229 0.000 2.863 307 T HA 0.545 4.899 4.350 0.007 0.000 0.285 307 T C -1.522 173.231 174.700 0.089 0.000 1.009 307 T CA -0.732 61.489 62.100 0.202 0.000 0.989 307 T CB 0.904 69.964 68.868 0.319 0.000 1.004 307 T HN 0.263 nan 8.240 nan 0.000 0.455 308 Y N 0.910 121.353 120.300 0.238 0.000 2.361 308 Y HA 0.617 5.171 4.550 0.007 0.000 0.337 308 Y C -0.101 175.991 175.900 0.320 0.000 0.965 308 Y CA -0.934 57.366 58.100 0.334 0.000 1.091 308 Y CB 1.942 40.568 38.460 0.278 0.000 1.182 308 Y HN 0.825 nan 8.280 nan 0.000 0.450 309 A N 4.649 127.642 122.820 0.289 0.000 2.499 309 A HA 0.814 5.138 4.320 0.007 0.000 0.280 309 A C -1.788 175.522 177.584 -0.456 0.000 1.135 309 A CA -0.421 51.687 52.037 0.119 0.000 0.744 309 A CB 0.162 19.316 19.000 0.257 0.000 1.213 309 A HN 0.552 nan 8.150 nan 0.000 0.434 310 F N 0.857 120.804 119.950 -0.004 0.000 2.599 310 F HA 0.819 5.350 4.527 0.007 0.000 0.311 310 F C 0.387 176.280 175.800 0.154 0.000 1.076 310 F CA -0.225 57.718 58.000 -0.096 0.000 0.937 310 F CB 2.533 41.480 39.000 -0.088 0.000 1.282 310 F HN 0.770 nan 8.300 nan 0.000 0.460 311 A N 0.530 123.512 122.820 0.269 0.000 2.479 311 A HA 0.784 5.108 4.320 0.007 0.000 0.296 311 A C -0.665 177.072 177.584 0.255 0.000 1.121 311 A CA -0.600 51.661 52.037 0.372 0.000 0.743 311 A CB 1.194 20.378 19.000 0.307 0.000 1.323 311 A HN 0.824 nan 8.150 nan 0.000 0.415 312 S N 0.184 116.070 115.700 0.309 0.000 2.600 312 S HA 0.225 4.699 4.470 0.007 0.000 0.265 312 S C 1.035 175.773 174.600 0.229 0.000 1.325 312 S CA 0.293 58.619 58.200 0.210 0.000 1.002 312 S CB 0.798 64.159 63.200 0.270 0.000 0.921 312 S HN 0.846 nan 8.310 nan 0.000 0.554 313 K N 0.772 121.304 120.400 0.220 0.000 2.127 313 K HA -0.222 4.102 4.320 0.007 0.000 0.208 313 K C 1.086 177.653 176.600 -0.054 0.000 1.047 313 K CA 2.131 58.392 56.287 -0.043 0.000 0.927 313 K CB -0.425 32.067 32.500 -0.013 0.000 0.716 313 K HN 0.868 nan 8.250 nan 0.000 0.450 314 D N -1.962 118.453 120.400 0.025 0.000 2.339 314 D HA 0.068 4.713 4.640 0.007 0.000 0.217 314 D C 1.048 177.369 176.300 0.036 0.000 1.050 314 D CA 0.692 54.701 54.000 0.016 0.000 0.856 314 D CB 0.225 41.042 40.800 0.028 0.000 0.922 314 D HN 0.365 nan 8.370 nan 0.000 0.518 315 G N 0.814 109.658 108.800 0.074 0.000 2.184 315 G HA2 -0.365 3.599 3.960 0.007 0.000 0.264 315 G HA3 -0.365 3.599 3.960 0.007 0.000 0.264 315 G C 1.261 176.226 174.900 0.108 0.000 0.975 315 G CA 0.507 45.664 45.100 0.095 0.000 0.642 315 G HN 0.291 nan 8.290 nan 0.000 0.536 316 K N -0.150 120.314 120.400 0.107 0.000 2.211 316 K HA 0.025 4.350 4.320 0.007 0.000 0.203 316 K C 1.394 178.061 176.600 0.112 0.000 1.050 316 K CA 0.887 57.231 56.287 0.094 0.000 0.945 316 K CB 0.100 32.647 32.500 0.079 0.000 0.732 316 K HN 0.626 nan 8.250 nan 0.000 0.451 317 R N 0.934 121.537 120.500 0.172 0.000 2.534 317 R HA 0.222 4.567 4.340 0.007 0.000 0.301 317 R C -1.108 175.346 176.300 0.257 0.000 0.961 317 R CA -0.211 55.976 56.100 0.144 0.000 0.871 317 R CB 1.346 31.694 30.300 0.080 0.000 1.170 317 R HN 0.018 nan 8.270 nan 0.000 0.446 318 S N 1.740 117.537 115.700 0.161 0.000 2.570 318 S HA 0.716 5.190 4.470 0.007 0.000 0.286 318 S C -1.064 173.621 174.600 0.142 0.000 1.099 318 S CA -0.733 57.625 58.200 0.263 0.000 0.913 318 S CB 2.254 65.611 63.200 0.261 0.000 1.085 318 S HN 0.272 nan 8.310 nan 0.000 0.480 319 V N 1.460 121.517 119.914 0.239 0.000 2.686 319 V HA 0.701 4.826 4.120 0.007 0.000 0.306 319 V C -0.692 175.562 176.094 0.266 0.000 1.065 319 V CA -0.450 61.946 62.300 0.160 0.000 0.894 319 V CB 2.157 34.026 31.823 0.077 0.000 1.004 319 V HN 1.077 nan 8.190 nan 0.000 0.424 320 T N 3.506 118.201 114.554 0.235 0.000 2.879 320 T HA 0.798 5.152 4.350 0.007 0.000 0.290 320 T C -0.371 174.459 174.700 0.217 0.000 0.993 320 T CA -0.316 61.958 62.100 0.289 0.000 0.975 320 T CB 1.720 70.797 68.868 0.349 0.000 0.981 320 T HN 1.031 nan 8.240 nan 0.000 0.439 321 A N 3.536 126.490 122.820 0.223 0.000 2.401 321 A HA 0.931 5.255 4.320 0.007 0.000 0.310 321 A C -1.420 176.216 177.584 0.086 0.000 1.075 321 A CA -0.756 51.362 52.037 0.136 0.000 0.746 321 A CB 1.430 20.506 19.000 0.126 0.000 1.277 321 A HN 0.708 nan 8.150 nan 0.000 0.425 322 L N 1.402 122.603 121.223 -0.037 0.000 2.455 322 L HA 0.829 5.173 4.340 0.007 0.000 0.264 322 L C -0.933 175.918 176.870 -0.032 0.000 0.968 322 L CA -0.236 54.506 54.840 -0.162 0.000 0.827 322 L CB 1.617 43.246 42.059 -0.716 0.000 1.317 322 L HN 1.100 nan 8.230 nan 0.000 0.407 323 A N 3.309 126.167 122.820 0.064 0.000 2.356 323 A HA 0.577 4.901 4.320 0.007 0.000 0.310 323 A C -0.334 177.276 177.584 0.043 0.000 1.075 323 A CA -0.685 51.401 52.037 0.082 0.000 0.746 323 A CB 0.825 19.927 19.000 0.169 0.000 1.221 323 A HN 0.731 nan 8.150 nan 0.000 0.443 324 N N 1.805 120.505 118.700 0.001 0.000 3.250 324 N HA 0.215 4.959 4.740 0.007 0.000 0.307 324 N C -0.392 175.020 175.510 -0.164 0.000 1.355 324 N CA 0.107 53.089 53.050 -0.113 0.000 1.192 324 N CB 0.592 39.043 38.487 -0.059 0.000 1.478 324 N HN 0.445 nan 8.380 nan 0.000 0.543 325 T N -1.297 113.134 114.554 -0.205 0.000 2.821 325 T HA 0.669 5.023 4.350 0.007 0.000 0.306 325 T C -1.322 173.053 174.700 -0.541 0.000 1.313 325 T CA -0.417 61.530 62.100 -0.254 0.000 1.012 325 T CB 1.153 69.952 68.868 -0.114 0.000 1.298 325 T HN 0.454 nan 8.240 nan 0.000 0.502 326 S N 1.700 117.046 115.700 -0.590 0.000 2.794 326 S HA 0.598 5.072 4.470 0.007 0.000 0.299 326 S C -0.089 174.255 174.600 -0.427 0.000 1.179 326 S CA -0.309 57.305 58.200 -0.977 0.000 0.838 326 S CB 0.967 63.725 63.200 -0.736 0.000 1.206 326 S HN 1.155 nan 8.310 nan 0.000 0.523 327 N N 0.856 119.425 118.700 -0.219 0.000 2.727 327 N HA -0.205 4.540 4.740 0.007 0.000 0.249 327 N C -0.949 174.584 175.510 0.037 0.000 1.048 327 N CA 1.022 54.055 53.050 -0.028 0.000 0.714 327 N CB -1.556 36.878 38.487 -0.088 0.000 0.959 327 N HN 0.749 nan 8.380 nan 0.000 0.544 328 N N -0.055 118.750 118.700 0.175 0.000 2.653 328 N HA 0.157 4.902 4.740 0.007 0.000 0.261 328 N C 0.510 176.160 175.510 0.234 0.000 1.216 328 N CA -0.256 52.892 53.050 0.162 0.000 0.784 328 N CB 0.853 39.414 38.487 0.122 0.000 1.327 328 N HN 0.022 nan 8.380 nan 0.000 0.539 329 V N 3.409 123.396 119.914 0.121 0.000 2.490 329 V HA -0.181 3.943 4.120 0.007 0.000 0.250 329 V C 1.652 177.756 176.094 0.018 0.000 1.061 329 V CA 1.747 64.075 62.300 0.047 0.000 1.064 329 V CB -0.264 31.572 31.823 0.020 0.000 0.670 329 V HN 0.535 nan 8.190 nan 0.000 0.461 330 N N 0.054 118.774 118.700 0.033 0.000 2.084 330 N HA -0.129 4.615 4.740 0.007 0.000 0.190 330 N C 1.717 177.239 175.510 0.020 0.000 1.030 330 N CA 1.812 54.870 53.050 0.014 0.000 0.849 330 N CB -0.589 37.906 38.487 0.012 0.000 1.012 330 N HN 0.423 nan 8.380 nan 0.000 0.423 331 V N 1.318 121.274 119.914 0.071 0.000 2.358 331 V HA -0.155 3.970 4.120 0.007 0.000 0.246 331 V C 2.361 178.486 176.094 0.052 0.000 1.047 331 V CA 0.908 63.268 62.300 0.100 0.000 1.035 331 V CB -0.509 31.431 31.823 0.195 0.000 0.658 331 V HN 0.185 nan 8.190 nan 0.000 0.452 332 L N 0.903 122.085 121.223 -0.068 0.000 1.989 332 L HA -0.212 4.132 4.340 0.007 0.000 0.211 332 L C 2.044 178.854 176.870 -0.101 0.000 1.071 332 L CA 2.296 56.908 54.840 -0.380 0.000 0.749 332 L CB -1.063 40.585 42.059 -0.686 0.000 0.890 332 L HN 0.403 nan 8.230 nan 0.000 0.431 333 N N -1.926 116.726 118.700 -0.080 0.000 2.120 333 N HA -0.175 4.570 4.740 0.007 0.000 0.188 333 N C 1.542 176.997 175.510 -0.092 0.000 1.024 333 N CA 1.586 54.595 53.050 -0.068 0.000 0.852 333 N CB -0.186 38.267 38.487 -0.056 0.000 1.003 333 N HN 0.366 nan 8.380 nan 0.000 0.424 334 T N 1.145 115.657 114.554 -0.069 0.000 2.708 334 T HA -0.078 4.276 4.350 0.007 0.000 0.266 334 T C 1.826 176.451 174.700 -0.124 0.000 1.037 334 T CA 0.952 63.007 62.100 -0.076 0.000 1.146 334 T CB -0.074 68.772 68.868 -0.036 0.000 0.865 334 T HN 0.177 nan 8.240 nan 0.000 0.435 335 M N 1.055 120.587 119.600 -0.114 0.000 2.279 335 M HA 0.082 4.566 4.480 0.007 0.000 0.264 335 M C 2.674 178.600 176.300 -0.624 0.000 1.062 335 M CA 0.775 55.961 55.300 -0.191 0.000 1.099 335 M CB -1.428 31.202 32.600 0.050 0.000 1.394 335 M HN 0.287 nan 8.290 nan 0.000 0.426 336 A N 0.208 122.570 122.820 -0.762 0.000 2.019 336 A HA -0.145 4.180 4.320 0.007 0.000 0.219 336 A C 2.274 179.541 177.584 -0.528 0.000 1.164 336 A CA 1.197 52.634 52.037 -1.001 0.000 0.644 336 A CB -0.588 18.138 19.000 -0.457 0.000 0.805 336 A HN 0.474 nan 8.150 nan 0.000 0.449 337 R N -0.267 120.035 120.500 -0.330 0.000 2.237 337 R HA -0.078 4.266 4.340 0.007 0.000 0.219 337 R C 2.201 178.394 176.300 -0.179 0.000 1.080 337 R CA 1.470 57.445 56.100 -0.208 0.000 0.995 337 R CB -0.607 29.609 30.300 -0.139 0.000 0.875 337 R HN 0.774 nan 8.270 nan 0.000 0.462 338 T N -0.610 113.817 114.554 -0.212 0.000 2.803 338 T HA -0.106 4.248 4.350 0.007 0.000 0.269 338 T C 1.874 176.515 174.700 -0.098 0.000 1.052 338 T CA 0.928 62.947 62.100 -0.135 0.000 1.136 338 T CB -0.228 68.575 68.868 -0.108 0.000 0.864 338 T HN 0.152 nan 8.240 nan 0.000 0.467 339 L N 0.363 121.515 121.223 -0.119 0.000 2.056 339 L HA -0.032 4.312 4.340 0.007 0.000 0.207 339 L C 3.222 180.140 176.870 0.080 0.000 1.078 339 L CA 1.349 56.215 54.840 0.042 0.000 0.749 339 L CB -0.595 41.392 42.059 -0.119 0.000 0.901 339 L HN 0.222 nan 8.230 nan 0.000 0.433 340 E N 0.216 120.387 120.200 -0.049 0.000 2.031 340 E HA -0.167 4.187 4.350 0.007 0.000 0.193 340 E C 2.370 178.953 176.600 -0.029 0.000 0.994 340 E CA 1.519 57.894 56.400 -0.042 0.000 0.800 340 E CB -0.233 29.418 29.700 -0.082 0.000 0.752 340 E HN 0.338 nan 8.360 nan 0.000 0.447 341 S N 0.767 116.432 115.700 -0.058 0.000 2.382 341 S HA -0.107 4.367 4.470 0.007 0.000 0.228 341 S C 2.021 176.557 174.600 -0.107 0.000 1.027 341 S CA 1.087 59.246 58.200 -0.069 0.000 0.991 341 S CB -0.096 63.062 63.200 -0.069 0.000 0.823 341 S HN 0.394 nan 8.310 nan 0.000 0.469 342 A N 0.015 122.746 122.820 -0.148 0.000 1.970 342 A HA 0.166 4.490 4.320 0.007 0.000 0.216 342 A C 1.689 179.019 177.584 -0.423 0.000 1.170 342 A CA 0.950 52.792 52.037 -0.326 0.000 0.645 342 A CB -0.432 18.313 19.000 -0.425 0.000 0.816 342 A HN 0.478 nan 8.150 nan 0.000 0.447 343 F N -1.659 118.236 119.950 -0.092 0.000 2.453 343 F HA 0.048 4.579 4.527 0.007 0.000 0.284 343 F C 2.395 178.152 175.800 -0.072 0.000 1.065 343 F CA 0.611 58.565 58.000 -0.076 0.000 1.411 343 F CB -0.386 38.567 39.000 -0.078 0.000 1.131 343 F HN 0.180 nan 8.300 nan 0.000 0.582 344 c N -0.095 118.567 118.600 0.104 0.000 2.485 344 c HA 0.490 5.064 4.570 0.007 0.000 0.277 344 c C 1.542 175.630 174.090 -0.003 0.000 1.376 344 c CA 0.524 56.873 56.329 0.033 0.000 1.759 344 c CB -1.297 41.214 42.510 0.002 0.000 1.970 344 c HN 0.749 nan 8.230 nan 0.000 0.509 345 G N 0.512 109.297 108.800 -0.026 0.000 2.693 345 G HA2 -0.195 3.769 3.960 0.007 0.000 0.226 345 G HA3 -0.195 3.769 3.960 0.007 0.000 0.226 345 G C -0.653 174.230 174.900 -0.029 0.000 1.354 345 G CA -0.670 44.407 45.100 -0.037 0.000 0.873 345 G HN 0.500 nan 8.290 nan 0.000 0.562 346 K N 1.483 121.868 120.400 -0.024 0.000 2.451 346 K HA 0.314 4.638 4.320 0.007 0.000 0.280 346 K C -1.388 175.201 176.600 -0.019 0.000 1.020 346 K CA -0.485 55.789 56.287 -0.020 0.000 1.008 346 K CB 0.072 32.563 32.500 -0.015 0.000 0.917 346 K HN 0.393 nan 8.250 nan 0.000 0.478 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 347 P CB 0.000 31.686 31.700 -0.022 0.000 0.726