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 2btm_1_B DATA FIRST_RESID 1 DATA SEQUENCE RKPIIAGNWK MNGTLAEAVQ FVEDVKGHVP PADEVISVVC APFLFLDRLV DATA SEQUENCE QAADGTDLKI GAQTMHFADQ GAYTGEVSPV MLKDLGVTYV ILGHSERRQM DATA SEQUENCE FAETDETVNK KVLAAFTRGL IPIICCGESL EEREAGQTNA VVASQVEKAL DATA SEQUENCE AGLTPEQVKQ AVIAYEPIWA IGTGKSSTPE DANSVCGHIR SVVSRLFGPE DATA SEQUENCE AAEAIRIQYG GSVKPDNIRD FLAQQQIDGA LVGGASLEPA SFLQLVEAGR DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.319 176.300 0.032 0.000 0.893 1 R CA 0.000 56.118 56.100 0.031 0.000 0.921 1 R CB 0.000 30.320 30.300 0.034 0.000 0.687 2 K N 4.676 125.096 120.400 0.033 0.000 2.379 2 K HA 0.203 4.524 4.320 0.001 0.000 0.284 2 K C -1.940 174.680 176.600 0.033 0.000 1.044 2 K CA -1.174 55.133 56.287 0.032 0.000 0.974 2 K CB 0.668 33.190 32.500 0.036 0.000 0.962 2 K HN 0.178 nan 8.250 nan 0.000 0.474 3 P HA 0.033 nan 4.420 nan 0.000 0.272 3 P C -0.715 176.592 177.300 0.011 0.000 1.223 3 P CA -0.028 63.086 63.100 0.023 0.000 0.784 3 P CB 0.731 32.442 31.700 0.019 0.000 0.923 4 I N 2.204 122.774 120.570 0.001 0.000 2.500 4 I HA 0.403 4.574 4.170 0.001 0.000 0.286 4 I C -1.140 174.946 176.117 -0.053 0.000 1.063 4 I CA -1.253 60.027 61.300 -0.034 0.000 1.062 4 I CB 0.950 38.933 38.000 -0.029 0.000 1.223 4 I HN 0.156 nan 8.210 nan 0.000 0.435 5 I N 7.886 128.412 120.570 -0.074 0.000 2.355 5 I HA 0.587 4.758 4.170 0.001 0.000 0.288 5 I C 0.018 176.102 176.117 -0.056 0.000 0.999 5 I CA -0.367 60.895 61.300 -0.065 0.000 1.163 5 I CB 1.759 39.707 38.000 -0.088 0.000 1.316 5 I HN 0.626 nan 8.210 nan 0.000 0.454 6 A N 4.643 127.434 122.820 -0.049 0.000 2.330 6 A HA 0.827 5.147 4.320 0.001 0.000 0.327 6 A C 0.042 177.645 177.584 0.032 0.000 1.155 6 A CA -0.577 51.429 52.037 -0.052 0.000 0.803 6 A CB 1.226 20.137 19.000 -0.148 0.000 1.208 6 A HN 0.781 nan 8.150 nan 0.000 0.477 7 G N 0.930 109.767 108.800 0.062 0.000 2.335 7 G HA2 0.448 4.409 3.960 0.001 0.000 0.316 7 G HA3 0.448 4.409 3.960 0.001 0.000 0.316 7 G C -0.441 174.355 174.900 -0.174 0.000 1.129 7 G CA -0.544 44.581 45.100 0.043 0.000 0.899 7 G HN 0.808 nan 8.290 nan 0.000 0.448 8 N N 2.288 120.945 118.700 -0.072 0.000 2.621 8 N HA 0.110 4.851 4.740 0.001 0.000 0.237 8 N C 0.225 175.750 175.510 0.025 0.000 0.997 8 N CA -0.896 52.085 53.050 -0.114 0.000 0.918 8 N CB 0.665 39.093 38.487 -0.100 0.000 1.122 8 N HN 0.515 nan 8.380 nan 0.000 0.510 9 W N 3.523 124.707 121.300 -0.194 0.000 2.595 9 W HA 0.080 4.741 4.660 0.001 0.000 0.257 9 W C 1.093 177.519 176.519 -0.156 0.000 1.267 9 W CA -0.108 57.129 57.345 -0.179 0.000 1.300 9 W CB -0.501 28.832 29.460 -0.211 0.000 1.120 9 W HN 0.579 nan 8.180 nan 0.000 0.618 10 K N -1.505 118.905 120.400 0.017 0.000 1.850 10 K HA -0.332 3.989 4.320 0.001 0.000 0.415 10 K C 0.364 176.936 176.600 -0.046 0.000 1.767 10 K CA 1.251 57.490 56.287 -0.080 0.000 0.759 10 K CB -1.492 30.958 32.500 -0.082 0.000 1.141 10 K HN -0.012 nan 8.250 nan 0.000 0.757 11 M N 2.588 122.156 119.600 -0.053 0.000 3.586 11 M HA 0.079 4.559 4.480 0.001 0.000 0.225 11 M C -1.042 175.255 176.300 -0.005 0.000 1.428 11 M CA 0.149 55.422 55.300 -0.045 0.000 1.613 11 M CB -0.448 32.124 32.600 -0.047 0.000 1.063 11 M HN 0.270 nan 8.290 nan 0.000 0.593 12 N N 1.005 119.721 118.700 0.028 0.000 2.284 12 N HA 0.783 5.524 4.740 0.001 0.000 0.289 12 N C -0.501 175.038 175.510 0.049 0.000 1.179 12 N CA 0.109 53.163 53.050 0.007 0.000 0.774 12 N CB 2.154 40.606 38.487 -0.058 0.000 1.548 12 N HN 0.608 nan 8.380 nan 0.000 0.473 13 G N -0.074 108.720 108.800 -0.010 0.000 2.663 13 G HA2 -0.050 3.911 3.960 0.001 0.000 0.686 13 G HA3 -0.050 3.911 3.960 0.001 0.000 0.686 13 G C -0.691 174.253 174.900 0.073 0.000 1.288 13 G CA -0.360 44.706 45.100 -0.057 0.000 0.836 13 G HN 0.832 nan 8.290 nan 0.000 0.584 14 T N -1.791 112.649 114.554 -0.190 0.000 2.906 14 T HA 0.642 4.993 4.350 0.001 0.000 0.295 14 T C 1.324 175.573 174.700 -0.752 0.000 1.075 14 T CA 0.222 62.198 62.100 -0.206 0.000 1.005 14 T CB 1.925 70.725 68.868 -0.114 0.000 1.136 14 T HN 1.696 nan 8.240 nan 0.000 0.498 15 L N 2.177 122.981 121.223 -0.699 0.000 1.997 15 L HA 0.001 4.342 4.340 0.001 0.000 0.216 15 L C 2.868 179.485 176.870 -0.421 0.000 1.074 15 L CA 2.911 57.322 54.840 -0.716 0.000 0.763 15 L CB -1.388 40.571 42.059 -0.166 0.000 0.890 15 L HN 0.988 nan 8.230 nan 0.000 0.434 16 A N -0.956 121.720 122.820 -0.239 0.000 1.892 16 A HA -0.284 4.037 4.320 0.001 0.000 0.218 16 A C 2.137 179.625 177.584 -0.160 0.000 1.188 16 A CA 2.120 54.068 52.037 -0.149 0.000 0.631 16 A CB -0.759 18.182 19.000 -0.098 0.000 0.822 16 A HN 0.667 nan 8.150 nan 0.000 0.447 17 E N -0.373 119.700 120.200 -0.213 0.000 2.106 17 E HA -0.067 4.284 4.350 0.001 0.000 0.192 17 E C 2.306 178.786 176.600 -0.199 0.000 0.984 17 E CA 0.859 57.145 56.400 -0.191 0.000 0.806 17 E CB -0.306 29.259 29.700 -0.225 0.000 0.750 17 E HN 0.633 nan 8.360 nan 0.000 0.458 18 A N 1.037 123.656 122.820 -0.334 0.000 1.902 18 A HA -0.143 4.178 4.320 0.001 0.000 0.217 18 A C 2.504 180.124 177.584 0.060 0.000 1.181 18 A CA 1.170 53.100 52.037 -0.178 0.000 0.623 18 A CB -0.602 18.216 19.000 -0.302 0.000 0.818 18 A HN 0.115 nan 8.150 nan 0.000 0.443 19 V N -0.319 119.577 119.914 -0.029 0.000 2.358 19 V HA -0.230 3.891 4.120 0.001 0.000 0.246 19 V C 2.735 178.875 176.094 0.076 0.000 1.047 19 V CA 1.934 64.256 62.300 0.036 0.000 1.035 19 V CB -0.728 31.091 31.823 -0.006 0.000 0.658 19 V HN 0.502 nan 8.190 nan 0.000 0.452 20 Q N -0.807 119.017 119.800 0.041 0.000 2.096 20 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 20 Q C 2.100 178.161 176.000 0.102 0.000 0.982 20 Q CA 1.901 57.730 55.803 0.043 0.000 0.850 20 Q CB -0.588 28.148 28.738 -0.002 0.000 0.901 20 Q HN 0.643 nan 8.270 nan 0.000 0.422 21 F N 0.525 120.462 119.950 -0.022 0.000 2.046 21 F HA -0.237 4.290 4.527 0.001 0.000 0.297 21 F C 2.246 178.098 175.800 0.087 0.000 1.123 21 F CA 1.340 59.353 58.000 0.023 0.000 1.199 21 F CB -0.537 38.473 39.000 0.017 0.000 0.972 21 F HN -0.149 nan 8.300 nan 0.000 0.474 22 V N 0.088 120.313 119.914 0.519 0.000 2.392 22 V HA -0.286 3.835 4.120 0.001 0.000 0.249 22 V C 2.355 178.565 176.094 0.194 0.000 1.059 22 V CA 2.162 64.669 62.300 0.345 0.000 1.051 22 V CB -0.692 31.263 31.823 0.220 0.000 0.658 22 V HN 0.266 nan 8.190 nan 0.000 0.455 23 E N 0.502 120.787 120.200 0.142 0.000 2.051 23 E HA -0.199 4.152 4.350 0.001 0.000 0.192 23 E C 1.868 178.518 176.600 0.084 0.000 0.991 23 E CA 1.516 57.971 56.400 0.092 0.000 0.799 23 E CB -0.341 29.397 29.700 0.063 0.000 0.748 23 E HN 0.612 nan 8.360 nan 0.000 0.449 24 D N -1.084 119.344 120.400 0.047 0.000 2.277 24 D HA -0.052 4.589 4.640 0.001 0.000 0.208 24 D C 1.613 177.945 176.300 0.053 0.000 0.962 24 D CA 0.500 54.507 54.000 0.010 0.000 0.865 24 D CB 0.353 41.097 40.800 -0.094 0.000 0.939 24 D HN 0.111 nan 8.370 nan 0.000 0.510 25 V N 1.188 121.147 119.914 0.076 0.000 2.908 25 V HA -0.111 4.010 4.120 0.001 0.000 0.240 25 V C 2.315 178.549 176.094 0.234 0.000 1.117 25 V CA 0.640 63.036 62.300 0.161 0.000 1.133 25 V CB -0.043 31.874 31.823 0.157 0.000 0.857 25 V HN 0.159 nan 8.190 nan 0.000 0.478 26 K N 1.657 122.174 120.400 0.193 0.000 2.189 26 K HA -0.204 4.117 4.320 0.001 0.000 0.207 26 K C 1.834 178.488 176.600 0.090 0.000 1.046 26 K CA 2.245 58.621 56.287 0.148 0.000 0.928 26 K CB -0.736 31.831 32.500 0.112 0.000 0.720 26 K HN 0.443 nan 8.250 nan 0.000 0.458 27 G N -0.149 108.684 108.800 0.056 0.000 2.603 27 G HA2 -0.084 3.877 3.960 0.001 0.000 0.214 27 G HA3 -0.084 3.877 3.960 0.001 0.000 0.214 27 G C 0.356 175.098 174.900 -0.262 0.000 1.140 27 G CA 0.193 45.220 45.100 -0.121 0.000 0.800 27 G HN 0.464 nan 8.290 nan 0.000 0.533 28 H N -1.114 117.977 119.070 0.035 0.000 2.520 28 H HA 0.414 4.972 4.556 0.002 0.000 0.284 28 H C 0.346 175.686 175.328 0.021 0.000 1.037 28 H CA -0.573 55.488 56.048 0.021 0.000 1.168 28 H CB 0.684 30.452 29.762 0.010 0.000 1.497 28 H HN 0.124 nan 8.280 nan 0.000 0.547 29 V N 2.197 122.179 119.914 0.114 0.000 2.732 29 V HA 0.206 4.326 4.120 0.001 0.000 0.297 29 V C -1.846 174.270 176.094 0.036 0.000 1.060 29 V CA -2.205 60.142 62.300 0.078 0.000 1.038 29 V CB 1.426 33.320 31.823 0.119 0.000 1.003 29 V HN 0.190 nan 8.190 nan 0.000 0.481 30 P HA 0.172 nan 4.420 nan 0.000 0.270 30 P C -2.664 174.643 177.300 0.012 0.000 1.227 30 P CA -0.743 62.361 63.100 0.005 0.000 0.788 30 P CB -0.204 31.490 31.700 -0.010 0.000 0.926 31 P HA 0.005 nan 4.420 nan 0.000 0.271 31 P C 0.224 177.535 177.300 0.018 0.000 1.216 31 P CA 0.114 63.223 63.100 0.014 0.000 0.776 31 P CB 0.650 32.356 31.700 0.010 0.000 0.881 32 A N 3.967 126.802 122.820 0.026 0.000 1.958 32 A HA -0.238 4.083 4.320 0.001 0.000 0.221 32 A C 1.736 179.339 177.584 0.031 0.000 1.178 32 A CA 2.192 54.250 52.037 0.034 0.000 0.642 32 A CB -1.260 17.764 19.000 0.041 0.000 0.816 32 A HN 0.693 nan 8.150 nan 0.000 0.453 33 D N -0.799 119.616 120.400 0.025 0.000 2.312 33 D HA -0.134 4.507 4.640 0.001 0.000 0.211 33 D C 1.388 177.700 176.300 0.020 0.000 0.964 33 D CA 1.299 55.313 54.000 0.023 0.000 0.877 33 D CB -0.319 40.492 40.800 0.018 0.000 0.924 33 D HN 0.694 nan 8.370 nan 0.000 0.515 34 E N -0.387 119.823 120.200 0.017 0.000 2.244 34 E HA 0.166 4.517 4.350 0.001 0.000 0.196 34 E C 0.040 176.647 176.600 0.011 0.000 0.939 34 E CA 0.212 56.619 56.400 0.013 0.000 0.884 34 E CB 1.494 31.199 29.700 0.008 0.000 0.850 34 E HN 0.030 nan 8.360 nan 0.000 0.481 35 V N 1.643 121.563 119.914 0.010 0.000 2.932 35 V HA 0.200 4.321 4.120 0.001 0.000 0.307 35 V C -1.060 175.038 176.094 0.005 0.000 1.147 35 V CA -0.850 61.451 62.300 0.001 0.000 0.951 35 V CB 2.532 34.344 31.823 -0.018 0.000 1.031 35 V HN 0.081 nan 8.190 nan 0.000 0.426 36 I N 2.730 123.299 120.570 -0.001 0.000 2.301 36 I HA 0.350 4.521 4.170 0.001 0.000 0.292 36 I C 0.431 176.513 176.117 -0.058 0.000 1.046 36 I CA 0.358 61.655 61.300 -0.006 0.000 1.282 36 I CB 1.091 39.094 38.000 0.006 0.000 1.409 36 I HN 0.587 nan 8.210 nan 0.000 0.484 37 S N 6.006 121.691 115.700 -0.025 0.000 2.422 37 S HA 0.598 5.069 4.470 0.001 0.000 0.308 37 S C -0.039 174.580 174.600 0.033 0.000 1.097 37 S CA -0.526 57.682 58.200 0.013 0.000 1.099 37 S CB 1.410 64.649 63.200 0.066 0.000 0.976 37 S HN 0.320 nan 8.310 nan 0.000 0.471 38 V N 3.817 123.734 119.914 0.005 0.000 2.735 38 V HA 0.568 4.689 4.120 0.001 0.000 0.310 38 V C -0.548 175.489 176.094 -0.095 0.000 1.061 38 V CA -0.757 61.466 62.300 -0.129 0.000 0.913 38 V CB 2.077 33.614 31.823 -0.478 0.000 1.005 38 V HN 0.584 nan 8.190 nan 0.000 0.428 39 V N 2.625 122.370 119.914 -0.281 0.000 2.407 39 V HA 0.312 4.432 4.120 0.001 0.000 0.291 39 V C -0.387 175.318 176.094 -0.647 0.000 1.018 39 V CA -0.403 61.518 62.300 -0.632 0.000 0.842 39 V CB 1.583 32.874 31.823 -0.888 0.000 0.996 39 V HN 1.013 nan 8.190 nan 0.000 0.426 40 C N 5.567 124.480 119.300 -0.646 0.000 2.203 40 C HA 0.820 5.281 4.460 0.001 0.000 0.325 40 C C 0.963 175.590 174.990 -0.605 0.000 1.156 40 C CA -0.600 58.125 59.018 -0.488 0.000 1.597 40 C CB -0.540 27.011 27.740 -0.314 0.000 2.148 40 C HN 0.963 nan 8.230 nan 0.000 0.472 41 A N 5.266 127.753 122.820 -0.555 0.000 2.282 41 A HA 0.909 5.229 4.320 0.001 0.000 0.324 41 A C -2.727 174.706 177.584 -0.251 0.000 1.119 41 A CA -1.511 50.325 52.037 -0.336 0.000 0.880 41 A CB 0.297 19.143 19.000 -0.256 0.000 1.294 41 A HN 0.539 nan 8.150 nan 0.000 0.493 42 P HA 0.136 nan 4.420 nan 0.000 0.269 42 P C 0.194 177.233 177.300 -0.435 0.000 1.209 42 P CA -0.024 62.794 63.100 -0.470 0.000 0.776 42 P CB 0.126 31.441 31.700 -0.643 0.000 0.876 43 F N 0.875 120.659 119.950 -0.277 0.000 2.115 43 F HA -0.224 4.303 4.527 0.001 0.000 0.300 43 F C 2.151 177.824 175.800 -0.212 0.000 1.092 43 F CA 1.525 59.402 58.000 -0.205 0.000 1.245 43 F CB -1.427 37.473 39.000 -0.168 0.000 0.995 43 F HN 0.278 nan 8.300 nan 0.000 0.481 44 L N -1.627 119.503 121.223 -0.154 0.000 2.187 44 L HA -0.231 4.110 4.340 0.001 0.000 0.213 44 L C 2.032 178.945 176.870 0.073 0.000 1.100 44 L CA 1.064 55.826 54.840 -0.130 0.000 0.765 44 L CB -0.666 41.245 42.059 -0.246 0.000 0.904 44 L HN 0.104 nan 8.230 nan 0.000 0.437 45 F N -1.121 118.864 119.950 0.058 0.000 2.714 45 F HA 0.092 4.619 4.527 0.001 0.000 0.294 45 F C 2.117 177.935 175.800 0.030 0.000 1.120 45 F CA -0.344 57.686 58.000 0.050 0.000 1.398 45 F CB -0.983 38.066 39.000 0.082 0.000 1.120 45 F HN -0.100 nan 8.300 nan 0.000 0.589 46 L N 0.174 121.493 121.223 0.160 0.000 2.021 46 L HA -0.295 4.046 4.340 0.001 0.000 0.215 46 L C 2.380 179.297 176.870 0.078 0.000 1.074 46 L CA 2.032 56.923 54.840 0.086 0.000 0.760 46 L CB -0.738 41.361 42.059 0.067 0.000 0.889 46 L HN 0.120 nan 8.230 nan 0.000 0.433 47 D N 0.261 120.711 120.400 0.084 0.000 2.103 47 D HA -0.207 4.434 4.640 0.001 0.000 0.190 47 D C 2.314 178.651 176.300 0.062 0.000 0.997 47 D CA 1.634 55.671 54.000 0.062 0.000 0.833 47 D CB 0.017 40.851 40.800 0.057 0.000 0.961 47 D HN 0.125 nan 8.370 nan 0.000 0.447 48 R N -0.728 119.821 120.500 0.082 0.000 2.092 48 R HA -0.068 4.273 4.340 0.001 0.000 0.231 48 R C 2.312 178.650 176.300 0.063 0.000 1.119 48 R CA 0.477 56.617 56.100 0.067 0.000 0.970 48 R CB -0.344 29.996 30.300 0.067 0.000 0.864 48 R HN 0.252 nan 8.270 nan 0.000 0.440 49 L N 0.258 121.528 121.223 0.078 0.000 2.083 49 L HA -0.138 4.203 4.340 0.001 0.000 0.209 49 L C 2.294 179.186 176.870 0.036 0.000 1.083 49 L CA 1.380 56.255 54.840 0.058 0.000 0.752 49 L CB -0.539 41.546 42.059 0.043 0.000 0.899 49 L HN -0.061 nan 8.230 nan 0.000 0.433 50 V N -1.468 118.465 119.914 0.032 0.000 2.427 50 V HA -0.279 3.842 4.120 0.001 0.000 0.248 50 V C 2.516 178.628 176.094 0.029 0.000 1.051 50 V CA 1.177 63.492 62.300 0.025 0.000 1.048 50 V CB -0.330 31.506 31.823 0.021 0.000 0.666 50 V HN 0.409 nan 8.190 nan 0.000 0.456 51 Q N 0.226 120.046 119.800 0.032 0.000 2.020 51 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 51 Q C 2.310 178.330 176.000 0.033 0.000 0.982 51 Q CA 2.222 58.043 55.803 0.030 0.000 0.838 51 Q CB -0.675 28.082 28.738 0.031 0.000 0.899 51 Q HN 0.620 nan 8.270 nan 0.000 0.423 52 A N -0.167 122.677 122.820 0.040 0.000 1.972 52 A HA -0.056 4.264 4.320 0.001 0.000 0.219 52 A C 2.028 179.642 177.584 0.050 0.000 1.169 52 A CA 1.694 53.759 52.037 0.046 0.000 0.635 52 A CB -0.713 18.322 19.000 0.058 0.000 0.810 52 A HN 0.396 nan 8.150 nan 0.000 0.446 53 A N -0.699 122.150 122.820 0.048 0.000 2.251 53 A HA 0.217 4.538 4.320 0.001 0.000 0.209 53 A C 0.618 178.227 177.584 0.041 0.000 1.187 53 A CA 0.319 52.387 52.037 0.051 0.000 0.823 53 A CB -0.383 18.646 19.000 0.048 0.000 0.846 53 A HN 0.411 nan 8.150 nan 0.000 0.486 54 D N -0.186 120.235 120.400 0.034 0.000 2.493 54 D HA 0.337 4.977 4.640 0.001 0.000 0.240 54 D C 1.347 177.662 176.300 0.026 0.000 1.142 54 D CA 1.756 55.773 54.000 0.027 0.000 0.872 54 D CB 0.245 41.058 40.800 0.022 0.000 1.173 54 D HN 0.545 nan 8.370 nan 0.000 0.467 55 G N 2.212 111.026 108.800 0.023 0.000 2.143 55 G HA2 -0.219 3.742 3.960 0.001 0.000 0.248 55 G HA3 -0.219 3.742 3.960 0.001 0.000 0.248 55 G C 0.483 175.396 174.900 0.022 0.000 0.991 55 G CA 0.832 45.944 45.100 0.020 0.000 0.689 55 G HN 0.943 nan 8.290 nan 0.000 0.522 56 T N -4.401 110.171 114.554 0.030 0.000 2.773 56 T HA 0.666 5.017 4.350 0.001 0.000 0.278 56 T C 0.299 175.025 174.700 0.043 0.000 1.011 56 T CA 0.228 62.349 62.100 0.034 0.000 1.014 56 T CB 1.890 70.785 68.868 0.044 0.000 1.293 56 T HN -0.191 nan 8.240 nan 0.000 0.554 57 D N -0.055 120.374 120.400 0.049 0.000 2.354 57 D HA 0.143 4.784 4.640 0.001 0.000 0.209 57 D C 0.577 176.923 176.300 0.077 0.000 1.015 57 D CA -0.061 53.973 54.000 0.057 0.000 0.867 57 D CB 0.113 40.942 40.800 0.047 0.000 0.933 57 D HN 0.307 nan 8.370 nan 0.000 0.520 58 L N 2.086 123.364 121.223 0.092 0.000 2.477 58 L HA 0.040 4.381 4.340 0.001 0.000 0.272 58 L C 0.037 176.955 176.870 0.080 0.000 1.157 58 L CA 0.624 55.533 54.840 0.116 0.000 0.889 58 L CB 0.311 42.455 42.059 0.142 0.000 1.158 58 L HN -0.298 nan 8.230 nan 0.000 0.473 59 K N 5.792 126.235 120.400 0.071 0.000 2.138 59 K HA 0.495 4.816 4.320 0.001 0.000 0.263 59 K C -0.415 176.194 176.600 0.015 0.000 0.965 59 K CA -0.818 55.516 56.287 0.079 0.000 0.868 59 K CB 2.298 34.899 32.500 0.168 0.000 1.083 59 K HN 0.442 nan 8.250 nan 0.000 0.443 60 I N 1.654 122.238 120.570 0.023 0.000 2.359 60 I HA 0.397 4.568 4.170 0.001 0.000 0.294 60 I C 0.829 176.941 176.117 -0.007 0.000 0.987 60 I CA -0.469 60.800 61.300 -0.052 0.000 1.225 60 I CB 0.972 38.941 38.000 -0.050 0.000 1.366 60 I HN 0.588 nan 8.210 nan 0.000 0.466 61 G N 3.714 112.461 108.800 -0.088 0.000 2.630 61 G HA2 0.781 4.742 3.960 0.001 0.000 0.296 61 G HA3 0.781 4.742 3.960 0.001 0.000 0.296 61 G C -1.299 173.530 174.900 -0.119 0.000 1.285 61 G CA -0.593 44.485 45.100 -0.037 0.000 0.958 61 G HN 0.736 nan 8.290 nan 0.000 0.479 62 A N -0.449 122.323 122.820 -0.080 0.000 2.311 62 A HA 0.608 4.929 4.320 0.001 0.000 0.334 62 A C 0.644 178.112 177.584 -0.194 0.000 1.139 62 A CA -0.571 51.383 52.037 -0.139 0.000 0.830 62 A CB 1.302 20.321 19.000 0.030 0.000 1.234 62 A HN 0.633 nan 8.150 nan 0.000 0.483 63 Q N -0.249 119.341 119.800 -0.351 0.000 2.425 63 Q HA 0.180 4.521 4.340 0.001 0.000 0.204 63 Q C 0.241 176.127 176.000 -0.189 0.000 0.933 63 Q CA 0.870 56.499 55.803 -0.289 0.000 0.939 63 Q CB 0.455 28.968 28.738 -0.374 0.000 1.044 63 Q HN 0.765 nan 8.270 nan 0.000 0.513 64 T N -0.518 113.956 114.554 -0.134 0.000 2.648 64 T HA 0.504 4.855 4.350 0.001 0.000 0.300 64 T C -1.956 172.879 174.700 0.225 0.000 1.751 64 T CA -0.573 61.551 62.100 0.040 0.000 0.959 64 T CB 1.035 69.932 68.868 0.047 0.000 1.888 64 T HN 0.290 nan 8.240 nan 0.000 0.480 65 M N 0.477 120.188 119.600 0.186 0.000 3.118 65 M HA 0.504 4.985 4.480 0.001 0.000 0.276 65 M C -1.474 174.854 176.300 0.047 0.000 1.099 65 M CA -1.090 54.295 55.300 0.142 0.000 0.802 65 M CB 1.202 33.853 32.600 0.084 0.000 1.618 65 M HN 0.703 nan 8.290 nan 0.000 0.535 66 H N 0.354 119.341 119.070 -0.139 0.000 2.523 66 H HA 0.538 5.095 4.556 0.001 0.000 0.345 66 H C -0.345 174.849 175.328 -0.223 0.000 1.261 66 H CA 0.050 55.919 56.048 -0.299 0.000 1.343 66 H CB 1.253 30.701 29.762 -0.524 0.000 1.650 66 H HN 0.799 nan 8.280 nan 0.000 0.591 67 F N -0.375 119.295 119.950 -0.468 0.000 2.530 67 F HA 0.460 4.988 4.527 0.001 0.000 0.292 67 F C 0.911 176.701 175.800 -0.016 0.000 1.109 67 F CA -0.096 57.781 58.000 -0.204 0.000 1.450 67 F CB -0.499 38.341 39.000 -0.266 0.000 1.114 67 F HN 0.332 nan 8.300 nan 0.000 0.560 68 A N 1.231 124.042 122.820 -0.015 0.000 2.351 68 A HA 0.231 4.551 4.320 0.001 0.000 0.257 68 A C 0.933 178.534 177.584 0.028 0.000 1.087 68 A CA -0.111 51.970 52.037 0.073 0.000 0.798 68 A CB 0.038 18.999 19.000 -0.065 0.000 1.033 68 A HN 0.310 nan 8.150 nan 0.000 0.488 69 D N -0.247 120.186 120.400 0.054 0.000 2.224 69 D HA -0.002 4.639 4.640 0.001 0.000 0.205 69 D C 0.666 176.965 176.300 -0.002 0.000 0.965 69 D CA 1.644 55.658 54.000 0.023 0.000 0.852 69 D CB 0.194 41.014 40.800 0.033 0.000 0.947 69 D HN 0.755 nan 8.370 nan 0.000 0.494 70 Q N -2.202 117.607 119.800 0.016 0.000 2.829 70 Q HA 0.507 4.848 4.340 0.001 0.000 0.296 70 Q C -0.588 175.458 176.000 0.077 0.000 0.893 70 Q CA -1.070 54.738 55.803 0.008 0.000 0.772 70 Q CB 1.533 30.269 28.738 -0.003 0.000 1.489 70 Q HN 0.027 nan 8.270 nan 0.000 0.420 71 G N -0.418 108.406 108.800 0.041 0.000 2.369 71 G HA2 0.436 4.397 3.960 0.001 0.000 0.293 71 G HA3 0.436 4.397 3.960 0.001 0.000 0.293 71 G C -1.452 173.313 174.900 -0.225 0.000 1.301 71 G CA -0.404 44.678 45.100 -0.030 0.000 0.913 71 G HN 1.192 nan 8.290 nan 0.000 0.540 72 A N 0.111 122.622 122.820 -0.514 0.000 2.981 72 A HA 0.615 4.936 4.320 0.001 0.000 0.280 72 A C -0.714 176.391 177.584 -0.798 0.000 1.743 72 A CA 0.133 51.864 52.037 -0.510 0.000 1.430 72 A CB -1.034 17.729 19.000 -0.395 0.000 1.085 72 A HN 1.033 nan 8.150 nan 0.000 0.597 73 Y N 0.410 120.579 120.300 -0.217 0.000 2.535 73 Y HA 0.188 4.738 4.550 0.001 0.000 0.351 73 Y C 0.658 176.431 175.900 -0.211 0.000 1.050 73 Y CA -0.841 57.098 58.100 -0.267 0.000 1.168 73 Y CB 0.219 38.347 38.460 -0.553 0.000 1.116 73 Y HN 0.370 nan 8.280 nan 0.000 0.654 74 T N 1.365 115.881 114.554 -0.063 0.000 2.849 74 T HA 0.258 4.608 4.350 0.001 0.000 0.289 74 T C 1.316 175.981 174.700 -0.058 0.000 1.010 74 T CA 1.983 64.044 62.100 -0.065 0.000 1.161 74 T CB 0.234 69.067 68.868 -0.059 0.000 0.989 74 T HN 1.054 nan 8.240 nan 0.000 0.523 75 G N 2.908 111.657 108.800 -0.085 0.000 2.253 75 G HA2 -0.206 3.755 3.960 0.001 0.000 0.251 75 G HA3 -0.206 3.755 3.960 0.001 0.000 0.251 75 G C 0.070 174.885 174.900 -0.143 0.000 0.998 75 G CA -0.240 44.800 45.100 -0.099 0.000 0.621 75 G HN 0.640 nan 8.290 nan 0.000 0.524 76 E N 0.064 120.178 120.200 -0.145 0.000 2.319 76 E HA 0.573 4.923 4.350 0.001 0.000 0.268 76 E C 0.006 176.429 176.600 -0.296 0.000 1.050 76 E CA -0.405 55.880 56.400 -0.192 0.000 0.878 76 E CB 2.053 31.636 29.700 -0.195 0.000 1.066 76 E HN 0.221 nan 8.360 nan 0.000 0.406 77 V N 1.848 121.533 119.914 -0.381 0.000 2.495 77 V HA 0.210 4.331 4.120 0.001 0.000 0.298 77 V C 0.341 176.296 176.094 -0.232 0.000 1.031 77 V CA -0.685 61.347 62.300 -0.447 0.000 0.871 77 V CB 1.674 32.926 31.823 -0.952 0.000 0.988 77 V HN 0.734 nan 8.190 nan 0.000 0.432 78 S N 6.178 121.774 115.700 -0.175 0.000 2.632 78 S HA 0.457 4.928 4.470 0.001 0.000 0.271 78 S C -1.421 173.141 174.600 -0.063 0.000 1.260 78 S CA -1.223 56.917 58.200 -0.099 0.000 1.010 78 S CB 1.637 64.786 63.200 -0.085 0.000 0.965 78 S HN 0.560 nan 8.310 nan 0.000 0.534 79 P HA -0.068 nan 4.420 nan 0.000 0.218 79 P C 1.567 178.849 177.300 -0.029 0.000 1.149 79 P CA 0.660 63.745 63.100 -0.025 0.000 0.817 79 P CB -0.229 31.462 31.700 -0.015 0.000 0.785 80 V N 0.301 120.199 119.914 -0.027 0.000 2.295 80 V HA -0.253 3.868 4.120 0.001 0.000 0.246 80 V C 2.831 178.905 176.094 -0.033 0.000 1.049 80 V CA 2.048 64.333 62.300 -0.025 0.000 1.024 80 V CB -1.240 30.571 31.823 -0.020 0.000 0.648 80 V HN 0.026 nan 8.190 nan 0.000 0.447 81 M N -0.775 118.797 119.600 -0.047 0.000 2.108 81 M HA -0.195 4.286 4.480 0.001 0.000 0.261 81 M C 2.175 178.451 176.300 -0.040 0.000 1.066 81 M CA 1.951 57.218 55.300 -0.055 0.000 1.107 81 M CB -0.514 32.032 32.600 -0.090 0.000 1.356 81 M HN 0.277 nan 8.290 nan 0.000 0.406 82 L N -0.560 120.643 121.223 -0.034 0.000 2.027 82 L HA -0.181 4.160 4.340 0.001 0.000 0.206 82 L C 2.744 179.603 176.870 -0.018 0.000 1.074 82 L CA 0.896 55.730 54.840 -0.011 0.000 0.745 82 L CB -0.738 41.324 42.059 0.005 0.000 0.898 82 L HN 0.213 nan 8.230 nan 0.000 0.433 83 K N 0.662 121.045 120.400 -0.028 0.000 2.009 83 K HA -0.258 4.063 4.320 0.001 0.000 0.210 83 K C 1.724 178.311 176.600 -0.023 0.000 1.049 83 K CA 2.099 58.367 56.287 -0.032 0.000 0.929 83 K CB -0.431 32.048 32.500 -0.034 0.000 0.714 83 K HN 0.234 nan 8.250 nan 0.000 0.440 84 D N 0.312 120.699 120.400 -0.021 0.000 2.158 84 D HA -0.162 4.479 4.640 0.001 0.000 0.197 84 D C 2.047 178.341 176.300 -0.011 0.000 0.995 84 D CA 0.921 54.912 54.000 -0.016 0.000 0.846 84 D CB -0.016 40.773 40.800 -0.018 0.000 0.941 84 D HN 0.162 nan 8.370 nan 0.000 0.456 85 L N -1.273 119.944 121.223 -0.010 0.000 2.291 85 L HA 0.069 4.410 4.340 0.001 0.000 0.214 85 L C 1.545 178.416 176.870 0.002 0.000 1.120 85 L CA 1.106 55.946 54.840 -0.001 0.000 0.799 85 L CB -0.063 41.999 42.059 0.005 0.000 0.925 85 L HN 0.475 nan 8.230 nan 0.000 0.446 86 G N -0.875 107.922 108.800 -0.004 0.000 2.154 86 G HA2 -0.204 3.757 3.960 0.001 0.000 0.186 86 G HA3 -0.204 3.757 3.960 0.001 0.000 0.186 86 G C 0.089 174.987 174.900 -0.003 0.000 1.000 86 G CA -0.013 45.085 45.100 -0.003 0.000 0.664 86 G HN 0.068 nan 8.290 nan 0.000 0.513 87 V N 1.550 121.461 119.914 -0.005 0.000 2.686 87 V HA 0.495 4.616 4.120 0.001 0.000 0.295 87 V C 1.731 177.808 176.094 -0.028 0.000 1.055 87 V CA 1.191 63.489 62.300 -0.003 0.000 1.050 87 V CB 1.340 33.166 31.823 0.005 0.000 0.984 87 V HN 0.694 nan 8.190 nan 0.000 0.482 88 T N 0.348 114.891 114.554 -0.018 0.000 2.978 88 T HA 0.244 4.595 4.350 0.001 0.000 0.248 88 T C 0.181 174.699 174.700 -0.303 0.000 1.018 88 T CA 0.163 62.179 62.100 -0.139 0.000 1.026 88 T CB 0.061 68.858 68.868 -0.119 0.000 1.032 88 T HN 0.358 nan 8.240 nan 0.000 0.485 89 Y N 0.406 120.659 120.300 -0.079 0.000 2.549 89 Y HA 0.743 5.293 4.550 0.001 0.000 0.339 89 Y C -0.474 175.369 175.900 -0.096 0.000 1.053 89 Y CA -1.420 56.624 58.100 -0.093 0.000 1.105 89 Y CB 2.178 40.586 38.460 -0.087 0.000 1.258 89 Y HN 0.037 nan 8.280 nan 0.000 0.478 90 V N 3.927 123.876 119.914 0.059 0.000 2.752 90 V HA 0.481 4.602 4.120 0.001 0.000 0.302 90 V C -1.166 174.930 176.094 0.003 0.000 1.133 90 V CA -0.768 61.535 62.300 0.005 0.000 0.919 90 V CB 1.399 33.210 31.823 -0.020 0.000 1.026 90 V HN 0.673 nan 8.190 nan 0.000 0.429 91 I N 7.193 127.755 120.570 -0.015 0.000 2.441 91 I HA 0.395 4.566 4.170 0.001 0.000 0.287 91 I C -0.431 175.695 176.117 0.015 0.000 1.049 91 I CA -0.052 61.247 61.300 -0.002 0.000 1.381 91 I CB 0.969 38.957 38.000 -0.020 0.000 1.409 91 I HN 0.408 nan 8.210 nan 0.000 0.523 92 L N 5.089 126.328 121.223 0.027 0.000 2.386 92 L HA 0.530 4.871 4.340 0.001 0.000 0.271 92 L C 0.810 177.708 176.870 0.046 0.000 0.993 92 L CA -0.708 54.153 54.840 0.036 0.000 0.819 92 L CB 1.851 43.923 42.059 0.020 0.000 1.294 92 L HN 0.867 nan 8.230 nan 0.000 0.414 93 G N 0.395 109.230 108.800 0.060 0.000 2.198 93 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 93 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 93 G C 0.315 175.238 174.900 0.038 0.000 1.025 93 G CA 0.099 45.228 45.100 0.049 0.000 0.769 93 G HN 0.815 nan 8.290 nan 0.000 0.507 94 H N 1.173 120.240 119.070 -0.005 0.000 3.001 94 H HA 0.219 4.776 4.556 0.001 0.000 0.334 94 H C 2.088 177.406 175.328 -0.017 0.000 1.034 94 H CA 1.087 57.120 56.048 -0.026 0.000 1.420 94 H CB 0.880 30.625 29.762 -0.027 0.000 1.405 94 H HN 0.407 nan 8.280 nan 0.000 0.593 95 S N 3.085 118.591 115.700 -0.323 0.000 2.402 95 S HA -0.220 4.251 4.470 0.001 0.000 0.233 95 S C 1.632 176.247 174.600 0.025 0.000 1.030 95 S CA 1.596 59.716 58.200 -0.133 0.000 1.003 95 S CB -0.140 62.936 63.200 -0.207 0.000 0.813 95 S HN 0.767 nan 8.310 nan 0.000 0.477 96 E N 1.072 121.419 120.200 0.246 0.000 2.110 96 E HA -0.082 4.269 4.350 0.001 0.000 0.193 96 E C 2.530 179.182 176.600 0.086 0.000 0.988 96 E CA 1.184 57.693 56.400 0.182 0.000 0.804 96 E CB -0.051 29.801 29.700 0.253 0.000 0.745 96 E HN 0.577 nan 8.360 nan 0.000 0.458 97 R N 0.043 120.666 120.500 0.204 0.000 2.127 97 R HA 0.061 4.402 4.340 0.001 0.000 0.217 97 R C 2.230 178.591 176.300 0.103 0.000 1.074 97 R CA 0.552 56.810 56.100 0.264 0.000 0.991 97 R CB -0.057 30.426 30.300 0.305 0.000 0.895 97 R HN 0.095 nan 8.270 nan 0.000 0.450 98 R N 0.823 121.359 120.500 0.059 0.000 2.115 98 R HA -0.100 4.241 4.340 0.001 0.000 0.230 98 R C 2.058 178.343 176.300 -0.026 0.000 1.111 98 R CA 1.164 57.277 56.100 0.023 0.000 0.976 98 R CB -0.106 30.200 30.300 0.010 0.000 0.870 98 R HN 0.344 nan 8.270 nan 0.000 0.445 99 Q N -0.315 119.443 119.800 -0.069 0.000 2.250 99 Q HA 0.098 4.439 4.340 0.001 0.000 0.200 99 Q C 1.796 177.672 176.000 -0.207 0.000 0.941 99 Q CA 0.978 56.716 55.803 -0.107 0.000 0.872 99 Q CB 0.361 29.045 28.738 -0.091 0.000 0.965 99 Q HN 0.332 nan 8.270 nan 0.000 0.480 100 M N -1.418 117.930 119.600 -0.421 0.000 2.449 100 M HA 0.156 4.637 4.480 0.001 0.000 0.262 100 M C -0.047 175.779 176.300 -0.790 0.000 1.152 100 M CA 0.305 55.166 55.300 -0.731 0.000 1.104 100 M CB 0.908 32.793 32.600 -1.192 0.000 1.416 100 M HN 0.012 nan 8.290 nan 0.000 0.519 101 F N 0.587 120.559 119.950 0.038 0.000 2.855 101 F HA 0.595 5.123 4.527 0.001 0.000 0.317 101 F C 1.055 176.884 175.800 0.049 0.000 1.169 101 F CA -0.742 57.284 58.000 0.043 0.000 1.299 101 F CB -0.481 38.545 39.000 0.044 0.000 0.962 101 F HN 0.152 nan 8.300 nan 0.000 0.506 102 A N -0.100 122.787 122.820 0.111 0.000 2.826 102 A HA -0.313 4.007 4.320 0.001 0.000 0.274 102 A C 0.457 178.104 177.584 0.105 0.000 1.443 102 A CA 0.930 53.025 52.037 0.097 0.000 0.833 102 A CB -2.348 16.719 19.000 0.111 0.000 1.023 102 A HN 0.438 nan 8.150 nan 0.000 0.600 103 E N 1.207 121.472 120.200 0.109 0.000 2.257 103 E HA 0.505 4.856 4.350 0.001 0.000 0.278 103 E C 0.768 177.405 176.600 0.062 0.000 1.049 103 E CA 0.810 57.269 56.400 0.098 0.000 0.876 103 E CB 0.457 30.223 29.700 0.110 0.000 1.035 103 E HN 0.756 nan 8.360 nan 0.000 0.419 104 T N 0.803 115.388 114.554 0.052 0.000 2.938 104 T HA 0.301 4.651 4.350 0.001 0.000 0.285 104 T C 0.637 175.350 174.700 0.021 0.000 1.028 104 T CA -0.779 61.340 62.100 0.032 0.000 1.005 104 T CB 1.117 70.001 68.868 0.027 0.000 1.157 104 T HN 0.320 nan 8.240 nan 0.000 0.550 105 D N 0.147 120.556 120.400 0.015 0.000 2.144 105 D HA -0.118 4.523 4.640 0.001 0.000 0.199 105 D C 1.999 178.295 176.300 -0.007 0.000 0.984 105 D CA 1.275 55.282 54.000 0.010 0.000 0.834 105 D CB -0.056 40.752 40.800 0.013 0.000 0.955 105 D HN 0.653 nan 8.370 nan 0.000 0.465 106 E N 0.474 120.663 120.200 -0.018 0.000 2.051 106 E HA -0.164 4.187 4.350 0.001 0.000 0.192 106 E C 2.253 178.794 176.600 -0.099 0.000 0.991 106 E CA 1.961 58.328 56.400 -0.054 0.000 0.799 106 E CB -0.704 28.965 29.700 -0.052 0.000 0.748 106 E HN 0.605 nan 8.360 nan 0.000 0.449 107 T N -1.765 112.750 114.554 -0.066 0.000 2.904 107 T HA -0.037 4.314 4.350 0.001 0.000 0.267 107 T C 2.020 176.705 174.700 -0.025 0.000 1.059 107 T CA 1.174 63.233 62.100 -0.069 0.000 1.137 107 T CB -0.417 68.484 68.868 0.056 0.000 0.879 107 T HN 0.202 nan 8.240 nan 0.000 0.467 108 V N 2.840 122.753 119.914 -0.002 0.000 2.307 108 V HA -0.184 3.937 4.120 0.001 0.000 0.245 108 V C 2.872 178.967 176.094 0.003 0.000 1.045 108 V CA 2.016 64.325 62.300 0.015 0.000 1.024 108 V CB -0.906 30.931 31.823 0.023 0.000 0.651 108 V HN 0.673 nan 8.190 nan 0.000 0.449 109 N N 0.224 118.914 118.700 -0.016 0.000 2.069 109 N HA -0.237 4.504 4.740 0.001 0.000 0.191 109 N C 1.955 177.441 175.510 -0.040 0.000 1.031 109 N CA 1.590 54.632 53.050 -0.013 0.000 0.852 109 N CB -0.035 38.440 38.487 -0.022 0.000 1.018 109 N HN 0.478 nan 8.380 nan 0.000 0.423 110 K N 0.662 120.985 120.400 -0.129 0.000 2.063 110 K HA -0.115 4.206 4.320 0.001 0.000 0.208 110 K C 2.127 178.705 176.600 -0.037 0.000 1.048 110 K CA 1.370 57.534 56.287 -0.205 0.000 0.928 110 K CB 0.019 32.127 32.500 -0.654 0.000 0.713 110 K HN 0.222 nan 8.250 nan 0.000 0.442 111 K N 0.375 120.788 120.400 0.022 0.000 2.097 111 K HA -0.088 4.233 4.320 0.001 0.000 0.205 111 K C 2.034 178.656 176.600 0.036 0.000 1.050 111 K CA 1.048 57.375 56.287 0.067 0.000 0.938 111 K CB -0.040 32.494 32.500 0.056 0.000 0.718 111 K HN -0.064 nan 8.250 nan 0.000 0.442 112 V N 1.964 121.902 119.914 0.040 0.000 2.343 112 V HA -0.241 3.880 4.120 0.001 0.000 0.247 112 V C 2.197 178.381 176.094 0.151 0.000 1.051 112 V CA 1.606 63.948 62.300 0.071 0.000 1.036 112 V CB -0.438 31.452 31.823 0.111 0.000 0.654 112 V HN 0.269 nan 8.190 nan 0.000 0.451 113 L N 0.117 121.414 121.223 0.124 0.000 2.046 113 L HA -0.158 4.183 4.340 0.001 0.000 0.208 113 L C 2.743 179.687 176.870 0.123 0.000 1.077 113 L CA 1.619 56.543 54.840 0.139 0.000 0.747 113 L CB -0.845 41.252 42.059 0.064 0.000 0.896 113 L HN 0.358 nan 8.230 nan 0.000 0.432 114 A N 0.024 122.893 122.820 0.081 0.000 1.933 114 A HA -0.164 4.157 4.320 0.001 0.000 0.218 114 A C 2.543 180.140 177.584 0.022 0.000 1.175 114 A CA 1.697 53.775 52.037 0.068 0.000 0.628 114 A CB -0.653 18.403 19.000 0.092 0.000 0.814 114 A HN 0.409 nan 8.150 nan 0.000 0.444 115 A N -0.888 121.911 122.820 -0.034 0.000 1.858 115 A HA -0.037 4.284 4.320 0.001 0.000 0.216 115 A C 1.917 179.371 177.584 -0.215 0.000 1.190 115 A CA 1.628 53.562 52.037 -0.172 0.000 0.617 115 A CB -0.817 17.997 19.000 -0.310 0.000 0.827 115 A HN 0.460 nan 8.150 nan 0.000 0.443 116 F N 0.629 120.559 119.950 -0.033 0.000 2.293 116 F HA -0.090 4.437 4.527 0.001 0.000 0.300 116 F C 2.656 178.437 175.800 -0.030 0.000 1.086 116 F CA 1.690 59.665 58.000 -0.041 0.000 1.375 116 F CB -0.786 38.187 39.000 -0.046 0.000 1.045 116 F HN 0.135 nan 8.300 nan 0.000 0.516 117 T N -0.695 113.941 114.554 0.137 0.000 2.904 117 T HA -0.073 4.278 4.350 0.001 0.000 0.267 117 T C 1.753 176.477 174.700 0.039 0.000 1.059 117 T CA 0.901 63.050 62.100 0.081 0.000 1.137 117 T CB -0.033 68.876 68.868 0.069 0.000 0.879 117 T HN -0.004 nan 8.240 nan 0.000 0.467 118 R N 0.346 120.851 120.500 0.009 0.000 2.427 118 R HA 0.345 4.686 4.340 0.001 0.000 0.262 118 R C 1.345 177.621 176.300 -0.040 0.000 0.943 118 R CA 0.108 56.200 56.100 -0.014 0.000 1.081 118 R CB -0.210 30.078 30.300 -0.020 0.000 1.166 118 R HN 0.440 nan 8.270 nan 0.000 0.534 119 G N 1.421 110.193 108.800 -0.047 0.000 2.182 119 G HA2 -0.259 3.702 3.960 0.001 0.000 0.248 119 G HA3 -0.259 3.702 3.960 0.001 0.000 0.248 119 G C -0.191 174.621 174.900 -0.147 0.000 1.042 119 G CA 0.031 45.087 45.100 -0.073 0.000 0.775 119 G HN 0.224 nan 8.290 nan 0.000 0.501 120 L N 0.321 121.415 121.223 -0.216 0.000 2.346 120 L HA 0.598 4.938 4.340 0.001 0.000 0.274 120 L C 0.485 177.090 176.870 -0.441 0.000 1.007 120 L CA -1.490 53.181 54.840 -0.282 0.000 0.818 120 L CB 1.565 43.501 42.059 -0.205 0.000 1.284 120 L HN -0.069 nan 8.230 nan 0.000 0.424 121 I N 4.568 124.830 120.570 -0.513 0.000 2.352 121 I HA 0.249 4.420 4.170 0.001 0.000 0.290 121 I C -2.087 173.824 176.117 -0.343 0.000 1.036 121 I CA -2.224 58.757 61.300 -0.532 0.000 1.336 121 I CB 0.781 38.342 38.000 -0.732 0.000 1.407 121 I HN 0.286 nan 8.210 nan 0.000 0.497 122 P HA 0.401 nan 4.420 nan 0.000 0.294 122 P C -0.627 176.659 177.300 -0.023 0.000 1.294 122 P CA -0.453 62.539 63.100 -0.180 0.000 0.827 122 P CB 1.671 33.217 31.700 -0.257 0.000 0.992 123 I N 4.924 125.508 120.570 0.024 0.000 2.347 123 I HA 0.298 4.469 4.170 0.001 0.000 0.283 123 I C 0.484 176.614 176.117 0.022 0.000 1.058 123 I CA -0.749 60.576 61.300 0.041 0.000 1.202 123 I CB 0.534 38.558 38.000 0.039 0.000 1.386 123 I HN 0.135 nan 8.210 nan 0.000 0.475 124 I N 5.503 126.089 120.570 0.026 0.000 2.352 124 I HA 0.172 4.343 4.170 0.001 0.000 0.290 124 I C 0.012 176.135 176.117 0.011 0.000 1.036 124 I CA -0.167 61.148 61.300 0.024 0.000 1.336 124 I CB 0.667 38.691 38.000 0.040 0.000 1.407 124 I HN 0.512 nan 8.210 nan 0.000 0.497 125 C N 6.039 125.334 119.300 -0.008 0.000 2.388 125 C HA 0.626 5.086 4.460 0.001 0.000 0.362 125 C C 0.503 175.470 174.990 -0.038 0.000 1.266 125 C CA -0.795 58.190 59.018 -0.055 0.000 2.028 125 C CB -0.299 27.366 27.740 -0.125 0.000 2.440 125 C HN 0.989 nan 8.230 nan 0.000 0.547 126 C N 1.611 120.897 119.300 -0.024 0.000 3.090 126 C HA 1.065 5.526 4.460 0.001 0.000 0.305 126 C C -0.279 174.738 174.990 0.045 0.000 1.292 126 C CA -0.087 58.950 59.018 0.032 0.000 1.482 126 C CB 1.037 28.830 27.740 0.089 0.000 1.897 126 C HN 1.416 nan 8.230 nan 0.000 0.469 127 G N 1.659 110.507 108.800 0.081 0.000 2.429 127 G HA2 0.507 4.468 3.960 0.001 0.000 0.300 127 G HA3 0.507 4.468 3.960 0.001 0.000 0.300 127 G C -1.496 173.468 174.900 0.107 0.000 1.598 127 G CA -0.229 44.923 45.100 0.087 0.000 0.863 127 G HN 1.206 nan 8.290 nan 0.000 0.614 128 E N 0.318 120.636 120.200 0.198 0.000 2.283 128 E HA 0.698 5.048 4.350 0.001 0.000 0.267 128 E C 0.486 177.207 176.600 0.200 0.000 1.045 128 E CA -0.148 56.371 56.400 0.197 0.000 0.884 128 E CB 1.611 31.468 29.700 0.262 0.000 1.106 128 E HN 0.793 nan 8.360 nan 0.000 0.408 129 S N 1.385 117.199 115.700 0.190 0.000 2.713 129 S HA 0.158 4.629 4.470 0.001 0.000 0.277 129 S C 1.184 175.970 174.600 0.311 0.000 1.168 129 S CA -0.596 57.731 58.200 0.213 0.000 0.994 129 S CB 0.731 64.004 63.200 0.121 0.000 1.054 129 S HN 0.536 nan 8.310 nan 0.000 0.555 130 L N 1.037 122.420 121.223 0.267 0.000 1.994 130 L HA -0.011 4.330 4.340 0.001 0.000 0.208 130 L C 2.312 179.206 176.870 0.039 0.000 1.071 130 L CA 2.107 57.014 54.840 0.111 0.000 0.745 130 L CB -1.487 40.606 42.059 0.058 0.000 0.892 130 L HN 0.812 nan 8.230 nan 0.000 0.431 131 E N 0.118 120.349 120.200 0.053 0.000 2.058 131 E HA -0.233 4.118 4.350 0.001 0.000 0.194 131 E C 2.094 178.718 176.600 0.040 0.000 0.997 131 E CA 1.861 58.279 56.400 0.031 0.000 0.801 131 E CB -0.345 29.375 29.700 0.033 0.000 0.746 131 E HN 0.625 nan 8.360 nan 0.000 0.450 132 E N 0.090 120.332 120.200 0.071 0.000 2.110 132 E HA -0.204 4.147 4.350 0.001 0.000 0.193 132 E C 2.136 178.784 176.600 0.080 0.000 0.988 132 E CA 1.103 57.548 56.400 0.076 0.000 0.804 132 E CB -0.106 29.653 29.700 0.098 0.000 0.745 132 E HN 0.009 nan 8.360 nan 0.000 0.458 133 R N 1.899 122.464 120.500 0.108 0.000 2.073 133 R HA -0.155 4.186 4.340 0.001 0.000 0.234 133 R C 1.682 177.987 176.300 0.008 0.000 1.134 133 R CA 1.821 57.978 56.100 0.094 0.000 0.952 133 R CB -0.252 30.105 30.300 0.095 0.000 0.850 133 R HN 0.143 nan 8.270 nan 0.000 0.433 134 E N -0.437 119.746 120.200 -0.027 0.000 2.268 134 E HA -0.067 4.284 4.350 0.001 0.000 0.195 134 E C 1.284 177.874 176.600 -0.017 0.000 0.995 134 E CA 0.931 57.306 56.400 -0.043 0.000 0.836 134 E CB -0.003 29.664 29.700 -0.055 0.000 0.763 134 E HN 0.514 nan 8.360 nan 0.000 0.491 135 A N 0.491 123.312 122.820 0.001 0.000 2.275 135 A HA 0.313 4.634 4.320 0.001 0.000 0.212 135 A C 1.545 179.133 177.584 0.006 0.000 1.201 135 A CA 0.517 52.556 52.037 0.004 0.000 0.843 135 A CB -0.218 18.790 19.000 0.012 0.000 0.873 135 A HN 0.256 nan 8.150 nan 0.000 0.492 136 G N -0.392 108.413 108.800 0.009 0.000 2.249 136 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 136 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 136 G C 0.366 175.272 174.900 0.011 0.000 1.036 136 G CA 0.674 45.778 45.100 0.007 0.000 0.824 136 G HN 0.629 nan 8.290 nan 0.000 0.504 137 Q N -0.958 118.859 119.800 0.029 0.000 2.219 137 Q HA 0.149 4.490 4.340 0.001 0.000 0.209 137 Q C 2.339 178.370 176.000 0.052 0.000 0.854 137 Q CA 0.505 56.327 55.803 0.033 0.000 0.960 137 Q CB 0.294 29.055 28.738 0.039 0.000 1.116 137 Q HN 0.474 nan 8.270 nan 0.000 0.500 138 T N 1.300 115.895 114.554 0.068 0.000 2.592 138 T HA -0.259 4.092 4.350 0.001 0.000 0.267 138 T C 1.440 176.181 174.700 0.067 0.000 1.060 138 T CA 1.914 64.075 62.100 0.103 0.000 1.167 138 T CB -0.349 68.594 68.868 0.124 0.000 0.863 138 T HN 0.458 nan 8.240 nan 0.000 0.431 139 N N 0.730 119.419 118.700 -0.017 0.000 2.166 139 N HA -0.064 4.677 4.740 0.001 0.000 0.186 139 N C 2.205 177.778 175.510 0.105 0.000 1.019 139 N CA 0.875 53.871 53.050 -0.089 0.000 0.856 139 N CB -0.180 37.992 38.487 -0.524 0.000 0.993 139 N HN 0.397 nan 8.380 nan 0.000 0.426 140 A N 0.838 123.688 122.820 0.050 0.000 1.898 140 A HA -0.055 4.265 4.320 0.001 0.000 0.216 140 A C 2.436 180.076 177.584 0.093 0.000 1.181 140 A CA 0.956 53.040 52.037 0.078 0.000 0.620 140 A CB -0.670 18.353 19.000 0.039 0.000 0.819 140 A HN 0.070 nan 8.150 nan 0.000 0.442 141 V N -0.427 119.539 119.914 0.086 0.000 2.261 141 V HA -0.229 3.891 4.120 0.001 0.000 0.246 141 V C 2.565 178.717 176.094 0.096 0.000 1.047 141 V CA 2.062 64.413 62.300 0.086 0.000 1.015 141 V CB -0.764 31.116 31.823 0.095 0.000 0.642 141 V HN 0.353 nan 8.190 nan 0.000 0.446 142 V N 0.091 120.077 119.914 0.119 0.000 2.407 142 V HA -0.237 3.884 4.120 0.001 0.000 0.248 142 V C 2.632 178.768 176.094 0.070 0.000 1.055 142 V CA 1.892 64.256 62.300 0.106 0.000 1.049 142 V CB -0.943 30.934 31.823 0.090 0.000 0.662 142 V HN 0.563 nan 8.190 nan 0.000 0.455 143 A N -0.665 122.223 122.820 0.113 0.000 1.873 143 A HA -0.226 4.094 4.320 0.001 0.000 0.215 143 A C 2.574 180.181 177.584 0.037 0.000 1.186 143 A CA 2.166 54.232 52.037 0.047 0.000 0.616 143 A CB -0.868 18.229 19.000 0.161 0.000 0.823 143 A HN 0.498 nan 8.150 nan 0.000 0.442 144 S N -0.636 115.097 115.700 0.056 0.000 2.370 144 S HA -0.258 4.212 4.470 0.001 0.000 0.226 144 S C 2.151 176.774 174.600 0.037 0.000 1.033 144 S CA 1.874 60.098 58.200 0.041 0.000 1.011 144 S CB -0.420 62.805 63.200 0.042 0.000 0.852 144 S HN 0.670 nan 8.310 nan 0.000 0.457 145 Q N -0.103 119.723 119.800 0.044 0.000 2.079 145 Q HA -0.036 4.305 4.340 0.001 0.000 0.200 145 Q C 2.352 178.377 176.000 0.042 0.000 0.974 145 Q CA 1.635 57.463 55.803 0.041 0.000 0.840 145 Q CB -0.277 28.489 28.738 0.047 0.000 0.898 145 Q HN 0.467 nan 8.270 nan 0.000 0.430 146 V N 1.368 121.306 119.914 0.040 0.000 2.358 146 V HA -0.247 3.873 4.120 0.001 0.000 0.246 146 V C 1.915 178.049 176.094 0.067 0.000 1.047 146 V CA 1.853 64.180 62.300 0.045 0.000 1.035 146 V CB -0.459 31.375 31.823 0.018 0.000 0.658 146 V HN 0.350 nan 8.190 nan 0.000 0.452 147 E N 0.039 120.268 120.200 0.049 0.000 2.051 147 E HA -0.236 4.115 4.350 0.001 0.000 0.192 147 E C 2.305 178.939 176.600 0.058 0.000 0.991 147 E CA 1.309 57.740 56.400 0.051 0.000 0.799 147 E CB -0.162 29.547 29.700 0.015 0.000 0.748 147 E HN 0.562 nan 8.360 nan 0.000 0.449 148 K N 0.383 120.808 120.400 0.041 0.000 2.097 148 K HA -0.056 4.265 4.320 0.001 0.000 0.205 148 K C 2.148 178.773 176.600 0.042 0.000 1.050 148 K CA 0.914 57.221 56.287 0.033 0.000 0.938 148 K CB -0.045 32.468 32.500 0.021 0.000 0.718 148 K HN 0.042 nan 8.250 nan 0.000 0.442 149 A N 1.325 124.176 122.820 0.052 0.000 1.898 149 A HA -0.080 4.241 4.320 0.001 0.000 0.216 149 A C 1.942 179.572 177.584 0.077 0.000 1.181 149 A CA 1.147 53.217 52.037 0.055 0.000 0.620 149 A CB -0.447 18.585 19.000 0.053 0.000 0.819 149 A HN 0.164 nan 8.150 nan 0.000 0.442 150 L N -0.223 121.066 121.223 0.110 0.000 2.591 150 L HA 0.181 4.521 4.340 0.001 0.000 0.228 150 L C 1.286 178.286 176.870 0.217 0.000 1.133 150 L CA -0.092 54.830 54.840 0.137 0.000 0.880 150 L CB -0.561 41.599 42.059 0.168 0.000 1.033 150 L HN 0.342 nan 8.230 nan 0.000 0.450 151 A N 0.732 123.647 122.820 0.158 0.000 2.561 151 A HA 0.353 4.674 4.320 0.001 0.000 0.251 151 A C 1.402 179.044 177.584 0.096 0.000 1.062 151 A CA 0.905 53.016 52.037 0.123 0.000 0.761 151 A CB -0.368 18.664 19.000 0.053 0.000 0.986 151 A HN 0.598 nan 8.150 nan 0.000 0.510 152 G N 1.429 110.295 108.800 0.110 0.000 2.179 152 G HA2 -0.173 3.787 3.960 0.001 0.000 0.220 152 G HA3 -0.173 3.787 3.960 0.001 0.000 0.220 152 G C 0.092 175.025 174.900 0.056 0.000 0.990 152 G CA 0.142 45.282 45.100 0.066 0.000 0.646 152 G HN 0.756 nan 8.290 nan 0.000 0.517 153 L N 1.628 122.895 121.223 0.072 0.000 2.399 153 L HA 0.646 4.987 4.340 0.001 0.000 0.265 153 L C 1.405 178.260 176.870 -0.026 0.000 1.089 153 L CA -0.178 54.608 54.840 -0.089 0.000 0.802 153 L CB 1.297 43.166 42.059 -0.316 0.000 1.180 153 L HN 0.362 nan 8.230 nan 0.000 0.454 154 T N -2.406 112.058 114.554 -0.152 0.000 2.918 154 T HA 0.305 4.656 4.350 0.001 0.000 0.283 154 T C -2.069 172.533 174.700 -0.163 0.000 1.001 154 T CA -1.865 60.192 62.100 -0.072 0.000 1.041 154 T CB 1.652 70.467 68.868 -0.088 0.000 1.028 154 T HN 0.292 nan 8.240 nan 0.000 0.511 155 P HA 0.005 nan 4.420 nan 0.000 0.216 155 P C 1.840 179.045 177.300 -0.159 0.000 1.150 155 P CA 1.827 64.886 63.100 -0.069 0.000 0.837 155 P CB -0.212 31.525 31.700 0.062 0.000 0.786 156 E N 0.268 120.389 120.200 -0.132 0.000 2.110 156 E HA -0.271 4.080 4.350 0.001 0.000 0.193 156 E C 1.921 178.394 176.600 -0.211 0.000 0.988 156 E CA 1.494 57.817 56.400 -0.129 0.000 0.804 156 E CB -1.530 28.116 29.700 -0.091 0.000 0.745 156 E HN 0.464 nan 8.360 nan 0.000 0.458 157 Q N -0.357 119.224 119.800 -0.365 0.000 2.096 157 Q HA 0.006 4.346 4.340 0.001 0.000 0.197 157 Q C 2.517 178.104 176.000 -0.687 0.000 0.964 157 Q CA 1.164 56.553 55.803 -0.689 0.000 0.838 157 Q CB -0.004 28.087 28.738 -1.079 0.000 0.906 157 Q HN 0.449 nan 8.270 nan 0.000 0.444 158 V N 1.898 121.456 119.914 -0.594 0.000 2.469 158 V HA -0.297 3.824 4.120 0.001 0.000 0.251 158 V C 2.003 177.960 176.094 -0.228 0.000 1.064 158 V CA 1.808 63.811 62.300 -0.496 0.000 1.066 158 V CB -0.488 30.868 31.823 -0.779 0.000 0.667 158 V HN 0.325 nan 8.190 nan 0.000 0.461 159 K N -0.376 119.918 120.400 -0.177 0.000 2.152 159 K HA -0.191 4.130 4.320 0.001 0.000 0.206 159 K C 2.188 178.788 176.600 0.000 0.000 1.048 159 K CA 1.606 57.852 56.287 -0.068 0.000 0.933 159 K CB -0.229 32.240 32.500 -0.053 0.000 0.721 159 K HN 0.469 nan 8.250 nan 0.000 0.447 160 Q N -0.383 119.440 119.800 0.039 0.000 2.408 160 Q HA 0.221 4.561 4.340 0.001 0.000 0.205 160 Q C 0.626 176.768 176.000 0.237 0.000 0.919 160 Q CA 0.403 56.296 55.803 0.150 0.000 0.932 160 Q CB 0.455 29.330 28.738 0.228 0.000 1.058 160 Q HN 0.434 nan 8.270 nan 0.000 0.517 161 A N 0.483 123.481 122.820 0.296 0.000 2.425 161 A HA 0.478 4.799 4.320 0.001 0.000 0.242 161 A C -0.041 177.625 177.584 0.137 0.000 1.077 161 A CA -0.164 52.058 52.037 0.307 0.000 0.781 161 A CB 0.585 19.757 19.000 0.286 0.000 1.020 161 A HN 0.276 nan 8.150 nan 0.000 0.494 162 V N 2.794 122.773 119.914 0.108 0.000 2.444 162 V HA 0.398 4.519 4.120 0.001 0.000 0.294 162 V C -0.523 175.608 176.094 0.063 0.000 1.022 162 V CA -0.380 61.971 62.300 0.085 0.000 0.850 162 V CB 1.270 33.154 31.823 0.102 0.000 0.992 162 V HN 0.816 nan 8.190 nan 0.000 0.426 163 I N 4.428 125.031 120.570 0.055 0.000 2.377 163 I HA 0.838 5.009 4.170 0.001 0.000 0.293 163 I C 0.192 176.336 176.117 0.045 0.000 0.987 163 I CA -0.431 60.898 61.300 0.049 0.000 1.185 163 I CB 1.420 39.450 38.000 0.051 0.000 1.341 163 I HN 0.687 nan 8.210 nan 0.000 0.455 164 A N 6.979 129.812 122.820 0.023 0.000 2.277 164 A HA 0.404 4.724 4.320 0.001 0.000 0.318 164 A C -1.374 176.203 177.584 -0.011 0.000 1.339 164 A CA -0.493 51.533 52.037 -0.017 0.000 0.875 164 A CB -0.053 18.902 19.000 -0.075 0.000 1.158 164 A HN 0.702 nan 8.150 nan 0.000 0.514 165 Y N 2.310 122.561 120.300 -0.082 0.000 2.436 165 Y HA 0.411 4.962 4.550 0.001 0.000 0.343 165 Y C -0.144 175.633 175.900 -0.205 0.000 1.008 165 Y CA -0.389 57.667 58.100 -0.074 0.000 1.241 165 Y CB 0.558 39.038 38.460 0.034 0.000 1.153 165 Y HN 0.662 nan 8.280 nan 0.000 0.521 166 E N 9.178 128.897 120.200 -0.802 0.000 2.402 166 E HA 0.216 4.566 4.350 0.001 0.000 0.244 166 E C -2.782 173.285 176.600 -0.888 0.000 0.945 166 E CA -2.269 53.573 56.400 -0.930 0.000 0.774 166 E CB 1.180 30.500 29.700 -0.634 0.000 1.296 166 E HN 0.484 nan 8.360 nan 0.000 0.414 167 P HA -0.002 nan 4.420 nan 0.000 0.263 167 P C 0.895 177.710 177.300 -0.808 0.000 1.195 167 P CA 0.281 62.860 63.100 -0.868 0.000 0.762 167 P CB 0.896 31.863 31.700 -1.223 0.000 0.799 168 I N 3.415 123.733 120.570 -0.420 0.000 2.248 168 I HA -0.225 3.946 4.170 0.001 0.000 0.248 168 I C 2.239 178.252 176.117 -0.173 0.000 1.107 168 I CA 1.455 62.610 61.300 -0.242 0.000 1.373 168 I CB -0.750 37.211 38.000 -0.065 0.000 1.055 168 I HN 0.513 nan 8.210 nan 0.000 0.418 169 W N 1.330 122.617 121.300 -0.022 0.000 2.611 169 W HA 0.116 4.777 4.660 0.002 0.000 0.251 169 W C 1.823 178.344 176.519 0.003 0.000 1.265 169 W CA 0.682 58.027 57.345 -0.000 0.000 1.295 169 W CB -0.820 28.652 29.460 0.021 0.000 1.129 169 W HN 0.117 nan 8.180 nan 0.000 0.630 170 A N 0.839 123.386 122.820 -0.455 0.000 2.267 170 A HA 0.257 4.578 4.320 0.001 0.000 0.213 170 A C 0.793 178.248 177.584 -0.214 0.000 1.192 170 A CA -0.242 51.583 52.037 -0.353 0.000 0.851 170 A CB -0.455 18.113 19.000 -0.721 0.000 0.881 170 A HN 0.181 nan 8.150 nan 0.000 0.494 171 I N 0.759 121.208 120.570 -0.202 0.000 2.379 171 I HA 0.299 4.470 4.170 0.001 0.000 0.290 171 I C 1.515 177.609 176.117 -0.038 0.000 1.063 171 I CA 0.661 61.882 61.300 -0.133 0.000 1.351 171 I CB 0.477 38.402 38.000 -0.126 0.000 1.410 171 I HN 0.396 nan 8.210 nan 0.000 0.505 172 G N 4.215 113.001 108.800 -0.023 0.000 2.212 172 G HA2 -0.368 3.593 3.960 0.001 0.000 0.267 172 G HA3 -0.368 3.593 3.960 0.001 0.000 0.267 172 G C 0.879 175.797 174.900 0.030 0.000 1.002 172 G CA 0.992 46.099 45.100 0.010 0.000 0.729 172 G HN 0.748 nan 8.290 nan 0.000 0.517 173 T N -3.670 110.909 114.554 0.041 0.000 3.037 173 T HA 0.432 4.783 4.350 0.001 0.000 0.251 173 T C 2.386 177.137 174.700 0.085 0.000 1.079 173 T CA 1.527 63.671 62.100 0.073 0.000 1.067 173 T CB 0.405 69.343 68.868 0.116 0.000 0.948 173 T HN 2.070 nan 8.240 nan 0.000 0.496 174 G N 1.528 110.377 108.800 0.082 0.000 2.199 174 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 174 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 174 G C -0.017 174.960 174.900 0.128 0.000 0.982 174 G CA 0.052 45.207 45.100 0.092 0.000 0.632 174 G HN 0.626 nan 8.290 nan 0.000 0.529 175 K N 1.682 122.183 120.400 0.167 0.000 2.334 175 K HA 0.527 4.847 4.320 0.001 0.000 0.265 175 K C 0.252 177.035 176.600 0.305 0.000 1.039 175 K CA 0.208 56.645 56.287 0.250 0.000 0.920 175 K CB 1.402 34.089 32.500 0.312 0.000 1.160 175 K HN 0.397 nan 8.250 nan 0.000 0.451 176 S N 0.869 116.747 115.700 0.297 0.000 2.690 176 S HA 0.326 4.797 4.470 0.001 0.000 0.291 176 S C 0.203 175.050 174.600 0.411 0.000 1.138 176 S CA -0.853 57.538 58.200 0.318 0.000 1.013 176 S CB 1.793 65.223 63.200 0.383 0.000 1.053 176 S HN 0.393 nan 8.310 nan 0.000 0.539 177 S N 1.061 116.968 115.700 0.346 0.000 2.593 177 S HA 0.433 4.904 4.470 0.001 0.000 0.269 177 S C 0.528 175.291 174.600 0.273 0.000 1.334 177 S CA -0.210 58.233 58.200 0.404 0.000 1.015 177 S CB -0.110 63.265 63.200 0.292 0.000 0.912 177 S HN 1.085 nan 8.310 nan 0.000 0.541 178 T N 2.188 116.858 114.554 0.194 0.000 2.868 178 T HA 0.344 4.695 4.350 0.001 0.000 0.292 178 T C -2.003 172.674 174.700 -0.039 0.000 1.028 178 T CA -1.293 60.825 62.100 0.030 0.000 1.059 178 T CB 0.545 69.425 68.868 0.020 0.000 0.991 178 T HN 0.402 nan 8.240 nan 0.000 0.531 179 P HA -0.067 nan 4.420 nan 0.000 0.215 179 P C 1.339 178.606 177.300 -0.055 0.000 1.153 179 P CA 0.986 63.913 63.100 -0.289 0.000 0.853 179 P CB 0.089 31.521 31.700 -0.446 0.000 0.788 180 E N -0.498 119.674 120.200 -0.047 0.000 2.031 180 E HA -0.177 4.174 4.350 0.001 0.000 0.193 180 E C 1.815 178.439 176.600 0.040 0.000 0.994 180 E CA 1.332 57.731 56.400 -0.002 0.000 0.800 180 E CB -0.978 28.718 29.700 -0.007 0.000 0.752 180 E HN 0.276 nan 8.360 nan 0.000 0.447 181 D N -0.051 120.389 120.400 0.066 0.000 2.097 181 D HA -0.132 4.509 4.640 0.001 0.000 0.195 181 D C 1.838 178.225 176.300 0.145 0.000 0.989 181 D CA 1.511 55.579 54.000 0.112 0.000 0.827 181 D CB -0.324 40.577 40.800 0.169 0.000 0.966 181 D HN 0.205 nan 8.370 nan 0.000 0.456 182 A N 0.980 123.903 122.820 0.171 0.000 1.933 182 A HA -0.226 4.094 4.320 0.001 0.000 0.218 182 A C 2.018 179.705 177.584 0.172 0.000 1.175 182 A CA 1.863 54.041 52.037 0.234 0.000 0.628 182 A CB -0.767 18.278 19.000 0.074 0.000 0.814 182 A HN 0.223 nan 8.150 nan 0.000 0.444 183 N N -0.189 118.583 118.700 0.119 0.000 2.188 183 N HA -0.102 4.639 4.740 0.001 0.000 0.184 183 N C 1.803 177.351 175.510 0.063 0.000 1.018 183 N CA 1.729 54.834 53.050 0.092 0.000 0.858 183 N CB -0.141 38.384 38.487 0.063 0.000 0.989 183 N HN 0.336 nan 8.380 nan 0.000 0.426 184 S N -0.755 114.976 115.700 0.052 0.000 2.356 184 S HA -0.074 4.397 4.470 0.001 0.000 0.223 184 S C 2.006 176.621 174.600 0.024 0.000 1.032 184 S CA 1.144 59.365 58.200 0.036 0.000 1.005 184 S CB -0.353 62.864 63.200 0.028 0.000 0.867 184 S HN 0.189 nan 8.310 nan 0.000 0.449 185 V N 1.078 120.976 119.914 -0.026 0.000 2.343 185 V HA -0.215 3.906 4.120 0.001 0.000 0.247 185 V C 2.435 178.459 176.094 -0.116 0.000 1.051 185 V CA 1.431 63.641 62.300 -0.149 0.000 1.036 185 V CB -0.954 30.530 31.823 -0.564 0.000 0.654 185 V HN 0.576 nan 8.190 nan 0.000 0.451 186 C N 0.916 120.184 119.300 -0.054 0.000 2.435 186 C HA -0.011 4.449 4.460 0.001 0.000 0.279 186 C C 2.900 177.905 174.990 0.024 0.000 1.321 186 C CA 0.675 59.701 59.018 0.013 0.000 1.752 186 C CB -1.662 26.138 27.740 0.101 0.000 1.959 186 C HN 0.688 nan 8.230 nan 0.000 0.500 187 G N -0.466 108.360 108.800 0.043 0.000 2.408 187 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 187 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 187 G C 1.288 176.226 174.900 0.063 0.000 1.150 187 G CA 1.299 46.429 45.100 0.050 0.000 0.776 187 G HN 0.681 nan 8.290 nan 0.000 0.542 188 H N 0.742 119.795 119.070 -0.029 0.000 2.389 188 H HA 0.102 4.659 4.556 0.001 0.000 0.299 188 H C 2.381 177.697 175.328 -0.021 0.000 1.081 188 H CA 1.297 57.328 56.048 -0.030 0.000 1.345 188 H CB -0.246 29.485 29.762 -0.053 0.000 1.393 188 H HN 0.334 nan 8.280 nan 0.000 0.520 189 I N -0.122 120.320 120.570 -0.213 0.000 2.179 189 I HA -0.235 3.936 4.170 0.001 0.000 0.242 189 I C 2.814 178.858 176.117 -0.122 0.000 1.088 189 I CA 1.366 62.527 61.300 -0.231 0.000 1.357 189 I CB -0.353 37.587 38.000 -0.099 0.000 1.051 189 I HN 0.234 nan 8.210 nan 0.000 0.409 190 R N 0.416 120.887 120.500 -0.048 0.000 2.091 190 R HA -0.201 4.140 4.340 0.001 0.000 0.238 190 R C 2.549 178.844 176.300 -0.009 0.000 1.136 190 R CA 1.856 57.952 56.100 -0.006 0.000 0.959 190 R CB -0.222 30.088 30.300 0.016 0.000 0.856 190 R HN 0.246 nan 8.270 nan 0.000 0.437 191 S N -0.446 115.241 115.700 -0.023 0.000 2.382 191 S HA -0.083 4.388 4.470 0.001 0.000 0.228 191 S C 1.888 176.468 174.600 -0.034 0.000 1.027 191 S CA 1.342 59.539 58.200 -0.005 0.000 0.991 191 S CB -0.096 63.128 63.200 0.040 0.000 0.823 191 S HN 0.226 nan 8.310 nan 0.000 0.469 192 V N 1.409 121.251 119.914 -0.120 0.000 2.407 192 V HA -0.098 4.023 4.120 0.001 0.000 0.248 192 V C 2.485 178.568 176.094 -0.019 0.000 1.055 192 V CA 1.661 63.893 62.300 -0.113 0.000 1.049 192 V CB -0.605 31.083 31.823 -0.225 0.000 0.662 192 V HN 0.435 nan 8.190 nan 0.000 0.455 193 V N -0.683 119.250 119.914 0.031 0.000 2.358 193 V HA -0.231 3.890 4.120 0.001 0.000 0.246 193 V C 2.626 178.817 176.094 0.162 0.000 1.047 193 V CA 2.273 64.675 62.300 0.170 0.000 1.035 193 V CB -0.544 31.355 31.823 0.127 0.000 0.658 193 V HN 0.595 nan 8.190 nan 0.000 0.452 194 S N -0.520 115.223 115.700 0.073 0.000 2.382 194 S HA -0.181 4.289 4.470 0.001 0.000 0.228 194 S C 2.109 176.719 174.600 0.016 0.000 1.027 194 S CA 1.429 59.660 58.200 0.053 0.000 0.991 194 S CB -0.224 62.995 63.200 0.031 0.000 0.823 194 S HN 0.555 nan 8.310 nan 0.000 0.469 195 R N -0.078 120.413 120.500 -0.015 0.000 2.236 195 R HA 0.201 4.542 4.340 0.001 0.000 0.208 195 R C 1.867 178.088 176.300 -0.130 0.000 1.036 195 R CA 0.637 56.705 56.100 -0.053 0.000 1.001 195 R CB -0.082 30.193 30.300 -0.042 0.000 0.896 195 R HN 0.415 nan 8.270 nan 0.000 0.464 196 L N -1.496 119.607 121.223 -0.200 0.000 2.357 196 L HA 0.133 4.474 4.340 0.001 0.000 0.211 196 L C 0.787 177.161 176.870 -0.828 0.000 1.075 196 L CA 0.777 55.289 54.840 -0.546 0.000 0.830 196 L CB 0.258 41.890 42.059 -0.712 0.000 0.996 196 L HN 0.092 nan 8.230 nan 0.000 0.467 197 F N -0.471 119.460 119.950 -0.031 0.000 2.798 197 F HA 0.489 5.017 4.527 0.002 0.000 0.328 197 F C 0.954 176.737 175.800 -0.029 0.000 1.098 197 F CA -0.091 57.889 58.000 -0.034 0.000 1.172 197 F CB 0.660 39.634 39.000 -0.043 0.000 1.072 197 F HN -0.008 nan 8.300 nan 0.000 0.555 198 G N 1.687 110.542 108.800 0.092 0.000 2.663 198 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 198 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 198 G C -2.044 172.893 174.900 0.063 0.000 1.246 198 G CA -0.605 44.530 45.100 0.059 0.000 0.795 198 G HN -0.066 nan 8.290 nan 0.000 0.627 199 P HA -0.099 nan 4.420 nan 0.000 0.219 199 P C 1.211 178.530 177.300 0.032 0.000 1.146 199 P CA 1.728 64.847 63.100 0.032 0.000 0.808 199 P CB 0.204 31.918 31.700 0.022 0.000 0.779 200 E N 0.084 120.303 120.200 0.031 0.000 2.072 200 E HA -0.087 4.264 4.350 0.001 0.000 0.191 200 E C 2.304 178.916 176.600 0.021 0.000 0.985 200 E CA 1.121 57.535 56.400 0.023 0.000 0.801 200 E CB -0.423 29.288 29.700 0.018 0.000 0.750 200 E HN 0.184 nan 8.360 nan 0.000 0.452 201 A N 1.365 124.204 122.820 0.032 0.000 1.898 201 A HA -0.073 4.248 4.320 0.001 0.000 0.216 201 A C 2.345 179.939 177.584 0.015 0.000 1.181 201 A CA 1.586 53.629 52.037 0.011 0.000 0.620 201 A CB -0.510 18.505 19.000 0.025 0.000 0.819 201 A HN 0.285 nan 8.150 nan 0.000 0.442 202 A N -0.848 121.999 122.820 0.044 0.000 2.015 202 A HA -0.028 4.293 4.320 0.001 0.000 0.219 202 A C 1.989 179.590 177.584 0.028 0.000 1.163 202 A CA 1.839 53.900 52.037 0.040 0.000 0.646 202 A CB -0.496 18.534 19.000 0.050 0.000 0.806 202 A HN 0.486 nan 8.150 nan 0.000 0.448 203 E N -0.831 119.384 120.200 0.025 0.000 2.371 203 E HA 0.202 4.553 4.350 0.001 0.000 0.194 203 E C 1.876 178.488 176.600 0.021 0.000 1.012 203 E CA 1.137 57.551 56.400 0.023 0.000 0.860 203 E CB -0.069 29.644 29.700 0.021 0.000 0.811 203 E HN 0.760 nan 8.360 nan 0.000 0.502 204 A N 0.009 122.838 122.820 0.016 0.000 1.993 204 A HA 0.406 4.727 4.320 0.001 0.000 0.207 204 A C 1.310 178.905 177.584 0.018 0.000 1.224 204 A CA -0.032 52.014 52.037 0.015 0.000 0.749 204 A CB -0.190 18.814 19.000 0.006 0.000 0.884 204 A HN 0.493 nan 8.150 nan 0.000 0.467 205 I N 1.706 122.283 120.570 0.011 0.000 2.752 205 I HA 0.004 4.175 4.170 0.001 0.000 0.289 205 I C -0.161 175.976 176.117 0.034 0.000 1.197 205 I CA -0.071 61.239 61.300 0.016 0.000 1.432 205 I CB 0.381 38.380 38.000 -0.003 0.000 1.359 205 I HN 0.269 nan 8.210 nan 0.000 0.571 206 R N 7.894 128.422 120.500 0.046 0.000 2.297 206 R HA 0.527 4.867 4.340 0.001 0.000 0.308 206 R C -0.898 175.435 176.300 0.055 0.000 1.029 206 R CA -0.473 55.659 56.100 0.052 0.000 0.929 206 R CB 1.049 31.384 30.300 0.058 0.000 1.046 206 R HN 0.580 nan 8.270 nan 0.000 0.461 207 I N 3.314 123.921 120.570 0.061 0.000 2.382 207 I HA 0.197 4.368 4.170 0.001 0.000 0.286 207 I C 0.074 176.243 176.117 0.086 0.000 1.002 207 I CA -0.596 60.747 61.300 0.073 0.000 1.135 207 I CB 1.673 39.720 38.000 0.078 0.000 1.288 207 I HN 0.415 nan 8.210 nan 0.000 0.448 208 Q N 4.300 124.142 119.800 0.070 0.000 2.193 208 Q HA 0.417 4.758 4.340 0.001 0.000 0.246 208 Q C -1.288 174.758 176.000 0.076 0.000 0.959 208 Q CA -0.723 55.112 55.803 0.054 0.000 0.904 208 Q CB 2.400 31.130 28.738 -0.013 0.000 1.238 208 Q HN 0.522 nan 8.270 nan 0.000 0.469 209 Y N -0.758 119.495 120.300 -0.079 0.000 2.446 209 Y HA 0.683 5.234 4.550 0.001 0.000 0.338 209 Y C -0.580 175.138 175.900 -0.303 0.000 1.055 209 Y CA -0.621 57.367 58.100 -0.187 0.000 1.101 209 Y CB 1.792 40.069 38.460 -0.304 0.000 1.221 209 Y HN 0.611 nan 8.280 nan 0.000 0.460 210 G N 1.123 108.966 108.800 -1.594 0.000 2.706 210 G HA2 0.550 4.511 3.960 0.001 0.000 0.297 210 G HA3 0.550 4.511 3.960 0.001 0.000 0.297 210 G C -0.782 173.310 174.900 -1.347 0.000 1.403 210 G CA -0.637 43.772 45.100 -1.153 0.000 0.954 210 G HN 1.490 nan 8.290 nan 0.000 0.500 211 G N -0.216 108.117 108.800 -0.778 0.000 2.673 211 G HA2 0.395 4.356 3.960 0.001 0.000 0.566 211 G HA3 0.395 4.356 3.960 0.001 0.000 0.566 211 G C 0.363 175.131 174.900 -0.220 0.000 1.170 211 G CA 0.219 45.018 45.100 -0.502 0.000 1.242 211 G HN 1.898 nan 8.290 nan 0.000 0.568 212 S N -1.944 113.691 115.700 -0.108 0.000 3.635 212 S HA -0.213 4.258 4.470 0.001 0.000 0.328 212 S C 0.916 175.561 174.600 0.075 0.000 1.135 212 S CA 0.753 58.961 58.200 0.014 0.000 0.942 212 S CB -1.335 61.905 63.200 0.067 0.000 0.930 212 S HN 1.761 nan 8.310 nan 0.000 0.512 213 V N 1.008 120.932 119.914 0.017 0.000 2.614 213 V HA 0.422 4.543 4.120 0.001 0.000 0.291 213 V C 0.481 176.639 176.094 0.106 0.000 1.049 213 V CA 0.364 62.714 62.300 0.084 0.000 1.038 213 V CB 1.499 33.313 31.823 -0.015 0.000 0.980 213 V HN 0.292 nan 8.190 nan 0.000 0.481 214 K N 6.003 126.494 120.400 0.151 0.000 2.443 214 K HA 0.496 4.817 4.320 0.001 0.000 0.251 214 K C -1.913 174.754 176.600 0.111 0.000 0.972 214 K CA -1.833 54.524 56.287 0.116 0.000 0.833 214 K CB 1.749 34.313 32.500 0.107 0.000 1.317 214 K HN 0.210 nan 8.250 nan 0.000 0.441 215 P HA -0.166 nan 4.420 nan 0.000 0.226 215 P C -0.310 177.026 177.300 0.059 0.000 1.146 215 P CA 1.309 64.446 63.100 0.062 0.000 0.773 215 P CB 0.170 31.898 31.700 0.046 0.000 0.772 216 D N -0.737 119.703 120.400 0.067 0.000 2.350 216 D HA -0.067 4.574 4.640 0.001 0.000 0.213 216 D C 1.072 177.409 176.300 0.062 0.000 1.031 216 D CA 0.137 54.169 54.000 0.054 0.000 0.861 216 D CB -0.648 40.179 40.800 0.046 0.000 0.926 216 D HN 0.151 nan 8.370 nan 0.000 0.520 217 N N 0.178 118.943 118.700 0.108 0.000 2.118 217 N HA 0.042 4.783 4.740 0.001 0.000 0.226 217 N C 0.911 176.560 175.510 0.230 0.000 1.305 217 N CA -0.134 52.989 53.050 0.122 0.000 0.890 217 N CB -0.468 38.120 38.487 0.169 0.000 1.118 217 N HN 0.207 nan 8.380 nan 0.000 0.511 218 I N -0.080 120.626 120.570 0.227 0.000 2.226 218 I HA -0.148 4.023 4.170 0.001 0.000 0.245 218 I C 2.433 178.670 176.117 0.201 0.000 1.100 218 I CA 0.866 62.327 61.300 0.269 0.000 1.374 218 I CB -0.935 37.151 38.000 0.143 0.000 1.057 218 I HN -0.044 nan 8.210 nan 0.000 0.413 219 R N 0.625 121.184 120.500 0.097 0.000 2.103 219 R HA -0.175 4.166 4.340 0.001 0.000 0.242 219 R C 1.957 178.264 176.300 0.013 0.000 1.142 219 R CA 1.757 57.886 56.100 0.048 0.000 0.960 219 R CB -1.560 28.752 30.300 0.019 0.000 0.858 219 R HN 0.613 nan 8.270 nan 0.000 0.439 220 D N -0.607 119.759 120.400 -0.056 0.000 2.144 220 D HA -0.088 4.553 4.640 0.001 0.000 0.199 220 D C 1.756 177.907 176.300 -0.248 0.000 0.984 220 D CA 1.276 55.156 54.000 -0.200 0.000 0.834 220 D CB -0.225 40.362 40.800 -0.355 0.000 0.955 220 D HN 0.315 nan 8.370 nan 0.000 0.465 221 F N 0.401 120.349 119.950 -0.004 0.000 2.149 221 F HA -0.038 4.490 4.527 0.001 0.000 0.294 221 F C 2.256 178.069 175.800 0.022 0.000 1.095 221 F CA 0.180 58.176 58.000 -0.006 0.000 1.276 221 F CB -0.627 38.391 39.000 0.031 0.000 1.023 221 F HN -0.124 nan 8.300 nan 0.000 0.480 222 L N 0.298 121.654 121.223 0.222 0.000 2.127 222 L HA -0.186 4.155 4.340 0.001 0.000 0.211 222 L C 2.520 179.439 176.870 0.081 0.000 1.089 222 L CA 1.721 56.641 54.840 0.133 0.000 0.757 222 L CB -1.568 40.550 42.059 0.099 0.000 0.899 222 L HN 0.136 nan 8.230 nan 0.000 0.434 223 A N -1.712 121.138 122.820 0.050 0.000 2.019 223 A HA -0.129 4.191 4.320 0.001 0.000 0.219 223 A C 1.216 178.815 177.584 0.025 0.000 1.164 223 A CA 0.629 52.679 52.037 0.022 0.000 0.644 223 A CB -0.416 18.579 19.000 -0.007 0.000 0.805 223 A HN 0.381 nan 8.150 nan 0.000 0.449 224 Q N -0.433 119.390 119.800 0.039 0.000 2.364 224 Q HA 0.051 4.392 4.340 0.001 0.000 0.267 224 Q C 1.032 177.064 176.000 0.053 0.000 0.999 224 Q CA 0.350 56.179 55.803 0.043 0.000 0.886 224 Q CB 0.750 29.527 28.738 0.066 0.000 1.243 224 Q HN 0.512 nan 8.270 nan 0.000 0.415 225 Q N 2.199 122.024 119.800 0.041 0.000 2.170 225 Q HA -0.139 4.202 4.340 0.001 0.000 0.203 225 Q C 1.175 177.205 176.000 0.049 0.000 0.976 225 Q CA 1.587 57.414 55.803 0.040 0.000 0.858 225 Q CB 0.263 29.019 28.738 0.030 0.000 0.907 225 Q HN 0.556 nan 8.270 nan 0.000 0.433 226 Q N -0.723 119.112 119.800 0.059 0.000 2.392 226 Q HA 0.299 4.640 4.340 0.001 0.000 0.203 226 Q C 0.284 176.336 176.000 0.087 0.000 0.917 226 Q CA 0.223 56.065 55.803 0.065 0.000 0.939 226 Q CB 0.413 29.189 28.738 0.063 0.000 1.063 226 Q HN 0.549 nan 8.270 nan 0.000 0.516 227 I N 1.946 122.578 120.570 0.104 0.000 2.312 227 I HA 0.136 4.307 4.170 0.001 0.000 0.290 227 I C 0.217 176.398 176.117 0.108 0.000 1.008 227 I CA -0.257 61.123 61.300 0.134 0.000 1.226 227 I CB 1.222 39.340 38.000 0.196 0.000 1.371 227 I HN -0.167 nan 8.210 nan 0.000 0.468 228 D N 5.173 125.628 120.400 0.092 0.000 2.369 228 D HA 0.281 4.922 4.640 0.001 0.000 0.211 228 D C 0.730 177.066 176.300 0.060 0.000 1.077 228 D CA 0.304 54.346 54.000 0.069 0.000 0.842 228 D CB 1.468 42.302 40.800 0.057 0.000 0.947 228 D HN 0.792 nan 8.370 nan 0.000 0.509 229 G N 0.016 108.859 108.800 0.072 0.000 2.317 229 G HA2 0.499 4.459 3.960 0.001 0.000 0.293 229 G HA3 0.499 4.459 3.960 0.001 0.000 0.293 229 G C -1.926 172.998 174.900 0.039 0.000 1.287 229 G CA -0.199 44.929 45.100 0.046 0.000 0.850 229 G HN 0.183 nan 8.290 nan 0.000 0.515 230 A N -0.667 122.153 122.820 -0.001 0.000 2.449 230 A HA 0.803 5.123 4.320 0.001 0.000 0.302 230 A C -1.113 176.424 177.584 -0.079 0.000 1.048 230 A CA -0.521 51.487 52.037 -0.049 0.000 0.708 230 A CB 1.799 20.786 19.000 -0.022 0.000 1.274 230 A HN 1.333 nan 8.150 nan 0.000 0.410 231 L N 3.141 124.278 121.223 -0.144 0.000 2.265 231 L HA 0.616 4.957 4.340 0.001 0.000 0.289 231 L C -1.319 175.479 176.870 -0.121 0.000 1.033 231 L CA -0.621 54.147 54.840 -0.120 0.000 0.814 231 L CB 1.144 43.115 42.059 -0.147 0.000 1.203 231 L HN 0.496 nan 8.230 nan 0.000 0.423 232 V N 5.115 125.006 119.914 -0.038 0.000 2.409 232 V HA 0.482 4.603 4.120 0.001 0.000 0.291 232 V C 0.753 176.872 176.094 0.041 0.000 1.020 232 V CA -0.315 61.986 62.300 0.002 0.000 0.848 232 V CB 1.155 33.020 31.823 0.070 0.000 0.990 232 V HN 0.901 nan 8.190 nan 0.000 0.430 233 G N 3.166 111.980 108.800 0.023 0.000 2.568 233 G HA2 0.290 4.250 3.960 0.001 0.000 0.212 233 G HA3 0.290 4.250 3.960 0.001 0.000 0.212 233 G C 1.430 176.374 174.900 0.074 0.000 1.821 233 G CA 0.648 45.773 45.100 0.041 0.000 0.904 233 G HN 0.914 nan 8.290 nan 0.000 0.566 234 G N 1.161 109.990 108.800 0.049 0.000 2.649 234 G HA2 -0.102 3.858 3.960 0.001 0.000 0.220 234 G HA3 -0.102 3.858 3.960 0.001 0.000 0.220 234 G C 1.878 176.826 174.900 0.081 0.000 1.189 234 G CA 2.077 47.209 45.100 0.053 0.000 0.777 234 G HN 1.016 nan 8.290 nan 0.000 0.602 235 A N 0.377 123.255 122.820 0.097 0.000 2.255 235 A HA 0.309 4.630 4.320 0.001 0.000 0.206 235 A C 2.287 179.999 177.584 0.213 0.000 1.193 235 A CA 1.791 53.904 52.037 0.127 0.000 0.794 235 A CB -0.341 18.725 19.000 0.110 0.000 0.794 235 A HN 0.838 nan 8.150 nan 0.000 0.481 236 S N -1.370 114.482 115.700 0.254 0.000 2.539 236 S HA 0.225 4.696 4.470 0.001 0.000 0.221 236 S C 1.361 176.211 174.600 0.416 0.000 0.987 236 S CA -0.025 58.432 58.200 0.429 0.000 0.929 236 S CB -0.403 63.040 63.200 0.406 0.000 0.832 236 S HN 0.418 nan 8.310 nan 0.000 0.492 237 L N 1.135 122.474 121.223 0.193 0.000 2.217 237 L HA 0.200 4.541 4.340 0.001 0.000 0.211 237 L C 1.565 178.523 176.870 0.146 0.000 1.107 237 L CA 1.182 56.000 54.840 -0.038 0.000 0.783 237 L CB -0.715 41.288 42.059 -0.093 0.000 0.919 237 L HN 0.626 nan 8.230 nan 0.000 0.442 238 E N 0.134 120.471 120.200 0.229 0.000 2.191 238 E HA 0.255 4.606 4.350 0.001 0.000 0.278 238 E C -2.137 174.513 176.600 0.083 0.000 0.972 238 E CA -1.967 54.515 56.400 0.137 0.000 0.804 238 E CB 0.658 30.389 29.700 0.052 0.000 1.110 238 E HN -0.073 nan 8.360 nan 0.000 0.394 239 P HA -0.216 nan 4.420 nan 0.000 0.215 239 P C 1.645 178.839 177.300 -0.177 0.000 1.157 239 P CA 2.548 65.267 63.100 -0.636 0.000 0.874 239 P CB 0.255 31.576 31.700 -0.632 0.000 0.790 240 A N -0.771 121.983 122.820 -0.110 0.000 1.883 240 A HA -0.230 4.091 4.320 0.001 0.000 0.217 240 A C 2.540 180.130 177.584 0.010 0.000 1.186 240 A CA 2.389 54.393 52.037 -0.055 0.000 0.624 240 A CB -1.721 17.247 19.000 -0.053 0.000 0.822 240 A HN 0.213 nan 8.150 nan 0.000 0.444 241 S N -1.543 114.192 115.700 0.057 0.000 2.356 241 S HA -0.180 4.291 4.470 0.001 0.000 0.223 241 S C 1.779 176.472 174.600 0.155 0.000 1.032 241 S CA 1.700 59.961 58.200 0.101 0.000 1.005 241 S CB -0.548 62.730 63.200 0.129 0.000 0.867 241 S HN 0.580 nan 8.310 nan 0.000 0.449 242 F N 2.183 122.190 119.950 0.095 0.000 2.120 242 F HA -0.068 4.460 4.527 0.001 0.000 0.300 242 F C 1.881 177.732 175.800 0.084 0.000 1.095 242 F CA 1.539 59.635 58.000 0.159 0.000 1.249 242 F CB -0.535 38.674 39.000 0.349 0.000 0.995 242 F HN 0.208 nan 8.300 nan 0.000 0.480 243 L N -0.246 120.978 121.223 0.002 0.000 2.042 243 L HA -0.273 4.068 4.340 0.001 0.000 0.210 243 L C 2.529 179.327 176.870 -0.120 0.000 1.076 243 L CA 1.624 56.405 54.840 -0.098 0.000 0.749 243 L CB -0.828 41.216 42.059 -0.026 0.000 0.893 243 L HN 0.254 nan 8.230 nan 0.000 0.432 244 Q N -0.304 119.457 119.800 -0.064 0.000 2.124 244 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 244 Q C 2.342 178.302 176.000 -0.067 0.000 0.977 244 Q CA 1.179 56.954 55.803 -0.046 0.000 0.850 244 Q CB -0.070 28.662 28.738 -0.009 0.000 0.901 244 Q HN 0.533 nan 8.270 nan 0.000 0.429 245 L N 0.101 121.263 121.223 -0.102 0.000 1.976 245 L HA -0.174 4.166 4.340 0.001 0.000 0.209 245 L C 2.545 179.313 176.870 -0.170 0.000 1.071 245 L CA 1.239 56.014 54.840 -0.109 0.000 0.746 245 L CB -0.959 41.037 42.059 -0.105 0.000 0.890 245 L HN 0.197 nan 8.230 nan 0.000 0.432 246 V N -2.554 117.160 119.914 -0.332 0.000 2.490 246 V HA -0.225 3.896 4.120 0.001 0.000 0.250 246 V C 2.336 178.344 176.094 -0.144 0.000 1.061 246 V CA 1.884 64.016 62.300 -0.280 0.000 1.064 246 V CB -0.737 30.836 31.823 -0.416 0.000 0.670 246 V HN 0.381 nan 8.190 nan 0.000 0.461 247 E N 1.796 121.924 120.200 -0.120 0.000 2.118 247 E HA -0.118 4.233 4.350 0.001 0.000 0.195 247 E C 2.101 178.679 176.600 -0.037 0.000 0.992 247 E CA 1.776 58.140 56.400 -0.060 0.000 0.804 247 E CB -0.765 28.908 29.700 -0.044 0.000 0.741 247 E HN 0.717 nan 8.360 nan 0.000 0.458 248 A N -0.178 122.621 122.820 -0.035 0.000 2.125 248 A HA -0.000 4.320 4.320 0.001 0.000 0.219 248 A C 2.217 179.799 177.584 -0.004 0.000 1.156 248 A CA 1.334 53.365 52.037 -0.010 0.000 0.671 248 A CB -0.865 18.139 19.000 0.007 0.000 0.794 248 A HN 0.349 nan 8.150 nan 0.000 0.459 249 G N -0.603 108.186 108.800 -0.019 0.000 2.744 249 G HA2 0.057 4.018 3.960 0.001 0.000 0.211 249 G HA3 0.057 4.018 3.960 0.001 0.000 0.211 249 G C 0.814 175.712 174.900 -0.003 0.000 1.143 249 G CA -0.377 44.717 45.100 -0.009 0.000 0.788 249 G HN 0.535 nan 8.290 nan 0.000 0.534 250 R N -0.176 120.320 120.500 -0.006 0.000 2.441 250 R HA 0.604 4.944 4.340 0.001 0.000 0.284 250 R C 0.178 176.481 176.300 0.004 0.000 1.070 250 R CA 0.504 56.603 56.100 -0.001 0.000 1.047 250 R CB 0.375 30.673 30.300 -0.003 0.000 1.016 250 R HN 0.451 nan 8.270 nan 0.000 0.477 251 H N 0.000 119.074 119.070 0.006 0.000 2.539 251 H HA 0.000 4.557 4.556 0.001 0.000 0.296 251 H CA 0.000 nan 56.048 nan 0.000 1.023 251 H CB 0.000 nan 29.762 nan 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496