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 1nx4_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEIVKFNPVX ASGFGAYIDH RDFLEAKTET IKNLLXRQGF VVVKNLDIDS DATA SEQUENCE DTFRDIYSAY GTIVEYAXXX XXXXXXXXDT LKLEGEKGKI VTGRGQLPFH DATA SEQUENCE ADGGLLLSQV DQVFLYAAEI KNVKFRGATT VCDHALACQE XPAHLLRVLE DATA SEQUENCE EETFEVRVLE XXXXXXXXXX XWFKVPVFTD LGWVRKXLIY FPFDEGQPAS DATA SEQUENCE WEPRIVGFTD HETQAFFQEL GAFLKQPRYY YKHFWEDGDL LIXDNRRVIH DATA SEQUENCE EREEFNDDDI VRRLYRGQTA DI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 E N 1.603 121.789 120.200 -0.024 0.000 2.312 3 E HA 0.496 4.847 4.350 0.002 0.000 0.259 3 E C -0.420 176.178 176.600 -0.003 0.000 1.122 3 E CA -0.599 55.792 56.400 -0.016 0.000 0.922 3 E CB 1.189 30.875 29.700 -0.024 0.000 1.109 3 E HN 0.465 nan 8.360 nan 0.000 0.442 4 I N 1.345 121.921 120.570 0.011 0.000 2.465 4 I HA 0.200 4.371 4.170 0.002 0.000 0.291 4 I C -0.634 175.514 176.117 0.052 0.000 1.014 4 I CA -0.763 60.559 61.300 0.037 0.000 1.093 4 I CB 2.005 40.031 38.000 0.042 0.000 1.267 4 I HN 0.162 nan 8.210 nan 0.000 0.431 5 V N 6.283 126.248 119.914 0.085 0.000 2.472 5 V HA 0.587 4.708 4.120 0.002 0.000 0.290 5 V C 0.417 176.629 176.094 0.197 0.000 1.037 5 V CA -0.384 61.984 62.300 0.114 0.000 0.908 5 V CB 1.484 33.370 31.823 0.104 0.000 0.985 5 V HN 0.808 nan 8.190 nan 0.000 0.454 6 K N 6.070 126.559 120.400 0.149 0.000 2.298 6 K HA 0.631 4.952 4.320 0.002 0.000 0.280 6 K C -0.821 175.921 176.600 0.236 0.000 1.032 6 K CA 0.318 56.684 56.287 0.131 0.000 0.958 6 K CB 0.522 33.057 32.500 0.058 0.000 0.978 6 K HN 1.228 nan 8.250 nan 0.000 0.472 7 F N -0.894 119.064 119.950 0.014 0.000 2.713 7 F HA 0.633 5.161 4.527 0.002 0.000 0.311 7 F C -1.048 174.761 175.800 0.015 0.000 1.141 7 F CA -1.431 56.578 58.000 0.014 0.000 0.939 7 F CB 1.524 40.509 39.000 -0.025 0.000 1.325 7 F HN 0.404 nan 8.300 nan 0.000 0.453 8 N N 1.952 120.732 118.700 0.133 0.000 2.269 8 N HA 0.500 5.241 4.740 0.002 0.000 0.304 8 N C -3.043 172.575 175.510 0.180 0.000 1.072 8 N CA -1.674 51.396 53.050 0.034 0.000 0.802 8 N CB 2.478 41.037 38.487 0.120 0.000 1.348 8 N HN 0.349 nan 8.380 nan 0.000 0.484 9 P HA 0.120 nan 4.420 nan 0.000 0.272 9 P C 0.078 177.304 177.300 -0.122 0.000 1.223 9 P CA -0.218 62.901 63.100 0.031 0.000 0.784 9 P CB 0.900 32.628 31.700 0.046 0.000 0.923 13 S N -0.522 115.208 115.700 0.050 0.000 2.489 13 S HA 0.377 4.848 4.470 0.002 0.000 0.228 13 S C 1.738 176.391 174.600 0.088 0.000 0.995 13 S CA 1.605 59.838 58.200 0.055 0.000 0.934 13 S CB 0.110 63.339 63.200 0.048 0.000 0.771 13 S HN 2.354 nan 8.310 nan 0.000 0.522 14 G N 0.034 108.896 108.800 0.104 0.000 2.195 14 G HA2 -0.218 3.743 3.960 0.002 0.000 0.224 14 G HA3 -0.218 3.743 3.960 0.002 0.000 0.224 14 G C -0.118 174.879 174.900 0.161 0.000 0.990 14 G CA -0.079 45.089 45.100 0.114 0.000 0.639 14 G HN 0.498 nan 8.290 nan 0.000 0.514 15 F N 1.775 121.711 119.950 -0.023 0.000 2.444 15 F HA 0.521 5.049 4.527 0.002 0.000 0.331 15 F C 1.094 176.740 175.800 -0.257 0.000 1.167 15 F CA 1.331 59.282 58.000 -0.082 0.000 1.262 15 F CB 1.004 40.005 39.000 0.001 0.000 1.196 15 F HN 1.415 nan 8.300 nan 0.000 0.583 16 G N 1.748 109.886 108.800 -1.103 0.000 2.716 16 G HA2 0.436 4.397 3.960 0.002 0.000 0.686 16 G HA3 0.436 4.397 3.960 0.002 0.000 0.686 16 G C -1.708 172.578 174.900 -1.023 0.000 1.337 16 G CA -0.566 43.560 45.100 -1.623 0.000 0.829 16 G HN 1.605 nan 8.290 nan 0.000 0.599 17 A N 1.107 123.289 122.820 -1.063 0.000 2.385 17 A HA 0.737 5.058 4.320 0.002 0.000 0.290 17 A C -0.672 176.699 177.584 -0.355 0.000 1.094 17 A CA -0.551 51.167 52.037 -0.532 0.000 0.729 17 A CB 0.887 19.496 19.000 -0.652 0.000 1.194 17 A HN 1.172 nan 8.150 nan 0.000 0.442 18 Y N 2.419 122.673 120.300 -0.077 0.000 2.336 18 Y HA 0.547 5.098 4.550 0.002 0.000 0.335 18 Y C 0.326 176.258 175.900 0.054 0.000 1.046 18 Y CA -0.065 58.017 58.100 -0.030 0.000 1.198 18 Y CB 1.103 39.562 38.460 -0.001 0.000 1.182 18 Y HN 0.475 nan 8.280 nan 0.000 0.502 19 I N 3.239 123.937 120.570 0.213 0.000 2.498 19 I HA 0.142 4.313 4.170 0.002 0.000 0.290 19 I C -0.430 175.800 176.117 0.188 0.000 1.032 19 I CA -0.969 60.451 61.300 0.201 0.000 1.073 19 I CB 1.777 39.899 38.000 0.203 0.000 1.251 19 I HN 0.612 nan 8.210 nan 0.000 0.426 20 D N 5.606 126.111 120.400 0.175 0.000 2.414 20 D HA -0.060 4.581 4.640 0.002 0.000 0.242 20 D C 1.448 177.875 176.300 0.211 0.000 1.129 20 D CA 0.057 54.159 54.000 0.169 0.000 0.885 20 D CB 0.899 41.759 40.800 0.100 0.000 1.198 20 D HN 0.698 nan 8.370 nan 0.000 0.437 21 H N 4.818 123.981 119.070 0.154 0.000 2.426 21 H HA -0.148 4.409 4.556 0.002 0.000 0.298 21 H C 1.256 176.718 175.328 0.224 0.000 1.107 21 H CA 1.218 57.388 56.048 0.203 0.000 1.298 21 H CB 0.013 29.872 29.762 0.163 0.000 1.377 21 H HN 0.424 nan 8.280 nan 0.000 0.519 22 R N 0.498 120.780 120.500 -0.363 0.000 2.062 22 R HA -0.056 4.285 4.340 0.002 0.000 0.229 22 R C 2.182 178.469 176.300 -0.022 0.000 1.128 22 R CA 1.191 57.157 56.100 -0.224 0.000 0.960 22 R CB 0.037 30.169 30.300 -0.278 0.000 0.855 22 R HN 0.303 nan 8.270 nan 0.000 0.432 23 D N 0.385 120.801 120.400 0.026 0.000 2.123 23 D HA -0.197 4.444 4.640 0.002 0.000 0.196 23 D C 1.557 177.930 176.300 0.122 0.000 0.992 23 D CA 1.083 55.126 54.000 0.072 0.000 0.833 23 D CB -0.224 40.636 40.800 0.100 0.000 0.954 23 D HN 0.076 nan 8.370 nan 0.000 0.455 24 F N 1.151 121.137 119.950 0.061 0.000 2.134 24 F HA -0.105 4.423 4.527 0.002 0.000 0.299 24 F C 2.082 177.934 175.800 0.086 0.000 1.097 24 F CA 1.125 59.181 58.000 0.094 0.000 1.264 24 F CB -0.277 38.808 39.000 0.143 0.000 1.001 24 F HN -0.111 nan 8.300 nan 0.000 0.479 25 L N 0.020 121.250 121.223 0.012 0.000 2.313 25 L HA -0.014 4.327 4.340 0.002 0.000 0.214 25 L C 2.647 179.447 176.870 -0.117 0.000 1.119 25 L CA 1.171 55.957 54.840 -0.091 0.000 0.809 25 L CB -1.212 40.891 42.059 0.072 0.000 0.933 25 L HN 0.305 nan 8.230 nan 0.000 0.449 26 E N 0.855 121.009 120.200 -0.078 0.000 2.318 26 E HA 0.294 4.645 4.350 0.002 0.000 0.193 26 E C 1.168 177.714 176.600 -0.091 0.000 0.998 26 E CA 0.574 56.933 56.400 -0.067 0.000 0.859 26 E CB -0.203 29.475 29.700 -0.037 0.000 0.812 26 E HN 0.478 nan 8.360 nan 0.000 0.492 27 A N 0.932 123.679 122.820 -0.122 0.000 2.407 27 A HA 0.485 4.806 4.320 0.002 0.000 0.248 27 A C 0.263 177.745 177.584 -0.171 0.000 1.082 27 A CA -0.348 51.616 52.037 -0.121 0.000 0.785 27 A CB 0.270 19.209 19.000 -0.101 0.000 1.020 27 A HN 0.344 nan 8.150 nan 0.000 0.489 28 K N 0.908 121.228 120.400 -0.134 0.000 2.258 28 K HA 0.211 4.532 4.320 0.002 0.000 0.264 28 K C 1.076 177.556 176.600 -0.200 0.000 1.007 28 K CA 0.081 56.276 56.287 -0.153 0.000 0.941 28 K CB 0.470 32.899 32.500 -0.118 0.000 0.966 28 K HN 0.728 nan 8.250 nan 0.000 0.480 29 T N 1.348 115.742 114.554 -0.267 0.000 2.665 29 T HA -0.217 4.134 4.350 0.002 0.000 0.268 29 T C 1.682 176.154 174.700 -0.381 0.000 1.035 29 T CA 1.868 63.697 62.100 -0.451 0.000 1.151 29 T CB -0.156 68.388 68.868 -0.539 0.000 0.862 29 T HN 0.679 nan 8.240 nan 0.000 0.438 30 E N 0.443 120.497 120.200 -0.243 0.000 2.204 30 E HA -0.099 4.252 4.350 0.002 0.000 0.195 30 E C 2.173 178.713 176.600 -0.100 0.000 0.990 30 E CA 1.250 57.557 56.400 -0.155 0.000 0.821 30 E CB -0.367 29.261 29.700 -0.120 0.000 0.750 30 E HN 0.414 nan 8.360 nan 0.000 0.477 31 T N 0.697 115.196 114.554 -0.092 0.000 2.777 31 T HA -0.067 4.284 4.350 0.002 0.000 0.266 31 T C 1.560 176.242 174.700 -0.029 0.000 1.040 31 T CA 1.088 63.154 62.100 -0.056 0.000 1.141 31 T CB -0.044 68.795 68.868 -0.048 0.000 0.868 31 T HN 0.139 nan 8.240 nan 0.000 0.444 32 I N 1.255 121.832 120.570 0.011 0.000 2.353 32 I HA 0.007 4.178 4.170 0.002 0.000 0.248 32 I C 2.342 178.548 176.117 0.149 0.000 1.119 32 I CA 1.163 62.538 61.300 0.125 0.000 1.417 32 I CB -0.986 37.215 38.000 0.335 0.000 1.078 32 I HN 0.236 nan 8.210 nan 0.000 0.421 33 K N 1.380 121.871 120.400 0.152 0.000 2.097 33 K HA -0.162 4.159 4.320 0.002 0.000 0.206 33 K C 1.793 178.403 176.600 0.016 0.000 1.049 33 K CA 1.609 57.999 56.287 0.172 0.000 0.933 33 K CB -0.033 32.529 32.500 0.103 0.000 0.717 33 K HN 0.368 nan 8.250 nan 0.000 0.442 34 N N 0.301 118.974 118.700 -0.044 0.000 2.188 34 N HA -0.155 4.586 4.740 0.002 0.000 0.184 34 N C 1.680 177.115 175.510 -0.126 0.000 1.018 34 N CA 0.718 53.707 53.050 -0.101 0.000 0.858 34 N CB -0.009 38.422 38.487 -0.093 0.000 0.989 34 N HN 0.067 nan 8.380 nan 0.000 0.426 35 L N 1.365 122.512 121.223 -0.126 0.000 2.156 35 L HA 0.096 4.437 4.340 0.002 0.000 0.208 35 L C 0.709 177.436 176.870 -0.237 0.000 1.095 35 L CA 0.879 55.588 54.840 -0.217 0.000 0.770 35 L CB -0.278 41.606 42.059 -0.293 0.000 0.914 35 L HN 0.085 nan 8.230 nan 0.000 0.439 39 Q N 0.939 120.599 119.800 -0.234 0.000 2.352 39 Q HA 0.267 4.608 4.340 0.002 0.000 0.212 39 Q C 1.362 176.688 176.000 -1.122 0.000 0.888 39 Q CA 1.201 56.626 55.803 -0.631 0.000 0.934 39 Q CB 1.439 29.747 28.738 -0.717 0.000 1.093 39 Q HN 0.580 nan 8.270 nan 0.000 0.523 40 G N 1.774 110.281 108.800 -0.489 0.000 2.609 40 G HA2 -0.331 3.630 3.960 0.002 0.000 0.235 40 G HA3 -0.331 3.630 3.960 0.002 0.000 0.235 40 G C 0.180 175.010 174.900 -0.116 0.000 1.177 40 G CA 0.724 45.694 45.100 -0.218 0.000 0.707 40 G HN 0.448 nan 8.290 nan 0.000 0.513 41 F N -1.509 118.130 119.950 -0.518 0.000 2.631 41 F HA 0.807 5.335 4.527 0.002 0.000 0.308 41 F C -0.836 174.710 175.800 -0.423 0.000 1.097 41 F CA -1.552 56.204 58.000 -0.408 0.000 0.952 41 F CB 1.720 40.511 39.000 -0.350 0.000 1.307 41 F HN 0.244 nan 8.300 nan 0.000 0.450 42 V N 2.941 122.713 119.914 -0.237 0.000 2.540 42 V HA 0.642 4.763 4.120 0.002 0.000 0.302 42 V C -0.941 175.062 176.094 -0.152 0.000 1.035 42 V CA -0.829 61.306 62.300 -0.274 0.000 0.873 42 V CB 1.979 33.689 31.823 -0.189 0.000 0.992 42 V HN 0.773 nan 8.190 nan 0.000 0.428 43 V N 5.645 125.476 119.914 -0.137 0.000 2.378 43 V HA 0.513 4.634 4.120 0.002 0.000 0.288 43 V C -0.380 175.737 176.094 0.039 0.000 1.016 43 V CA -0.556 61.736 62.300 -0.014 0.000 0.840 43 V CB 1.802 33.698 31.823 0.122 0.000 0.994 43 V HN 0.590 nan 8.190 nan 0.000 0.431 44 V N 5.393 125.296 119.914 -0.018 0.000 2.495 44 V HA 0.524 4.646 4.120 0.002 0.000 0.298 44 V C 0.040 176.183 176.094 0.082 0.000 1.031 44 V CA -0.901 61.400 62.300 0.001 0.000 0.871 44 V CB 1.743 33.454 31.823 -0.186 0.000 0.988 44 V HN 0.791 nan 8.190 nan 0.000 0.432 45 K N 2.758 123.223 120.400 0.108 0.000 2.166 45 K HA 0.509 4.830 4.320 0.002 0.000 0.245 45 K C 0.005 176.626 176.600 0.035 0.000 0.967 45 K CA -0.817 55.519 56.287 0.082 0.000 0.863 45 K CB 0.942 33.478 32.500 0.060 0.000 1.107 45 K HN 0.721 nan 8.250 nan 0.000 0.436 46 N N 0.692 119.380 118.700 -0.021 0.000 2.754 46 N HA -0.215 4.526 4.740 0.002 0.000 0.248 46 N C -1.002 174.385 175.510 -0.206 0.000 1.093 46 N CA 0.608 53.571 53.050 -0.145 0.000 0.699 46 N CB -1.156 37.177 38.487 -0.256 0.000 1.016 46 N HN 0.519 nan 8.380 nan 0.000 0.552 47 L N 0.932 122.182 121.223 0.044 0.000 2.272 47 L HA 0.255 4.596 4.340 0.002 0.000 0.289 47 L C 0.038 177.055 176.870 0.245 0.000 1.032 47 L CA -0.347 54.600 54.840 0.178 0.000 0.810 47 L CB 1.168 43.415 42.059 0.313 0.000 1.205 47 L HN -0.078 nan 8.230 nan 0.000 0.422 48 D N 6.037 126.543 120.400 0.177 0.000 2.493 48 D HA 0.369 5.010 4.640 0.002 0.000 0.235 48 D C -0.453 175.938 176.300 0.151 0.000 1.117 48 D CA -0.207 53.898 54.000 0.176 0.000 0.930 48 D CB 0.271 41.136 40.800 0.107 0.000 1.010 48 D HN 0.379 nan 8.370 nan 0.000 0.514 49 I N -0.566 120.081 120.570 0.129 0.000 3.002 49 I HA 0.654 4.826 4.170 0.002 0.000 0.310 49 I C -0.365 175.769 176.117 0.029 0.000 1.087 49 I CA -1.068 60.243 61.300 0.018 0.000 1.017 49 I CB 2.095 40.049 38.000 -0.076 0.000 1.226 49 I HN -0.009 nan 8.210 nan 0.000 0.443 50 D N 1.739 122.173 120.400 0.056 0.000 2.529 50 D HA 0.159 4.800 4.640 0.002 0.000 0.273 50 D C 1.031 177.398 176.300 0.111 0.000 1.197 50 D CA -0.080 53.986 54.000 0.112 0.000 1.070 50 D CB 1.215 42.069 40.800 0.090 0.000 1.134 50 D HN 0.660 nan 8.370 nan 0.000 0.590 51 S N -0.899 114.857 115.700 0.095 0.000 2.453 51 S HA -0.147 4.324 4.470 0.002 0.000 0.231 51 S C 1.018 175.651 174.600 0.056 0.000 1.005 51 S CA 0.963 59.158 58.200 -0.008 0.000 0.949 51 S CB -0.312 62.658 63.200 -0.382 0.000 0.774 51 S HN 0.391 nan 8.310 nan 0.000 0.510 52 D N 1.527 121.941 120.400 0.024 0.000 2.123 52 D HA 0.015 4.656 4.640 0.002 0.000 0.200 52 D C 1.971 178.265 176.300 -0.009 0.000 0.976 52 D CA 1.524 55.522 54.000 -0.005 0.000 0.831 52 D CB -0.732 40.063 40.800 -0.009 0.000 0.974 52 D HN 0.442 nan 8.370 nan 0.000 0.469 53 T N 0.620 115.190 114.554 0.027 0.000 2.821 53 T HA -0.119 4.232 4.350 0.002 0.000 0.267 53 T C 1.636 176.368 174.700 0.053 0.000 1.046 53 T CA 0.384 62.500 62.100 0.025 0.000 1.139 53 T CB -0.303 68.589 68.868 0.040 0.000 0.871 53 T HN 0.069 nan 8.240 nan 0.000 0.454 54 F N 2.899 122.805 119.950 -0.073 0.000 2.095 54 F HA -0.113 4.415 4.527 0.002 0.000 0.298 54 F C 2.738 178.511 175.800 -0.046 0.000 1.104 54 F CA 1.687 59.672 58.000 -0.025 0.000 1.232 54 F CB -0.931 38.090 39.000 0.035 0.000 0.987 54 F HN 0.050 nan 8.300 nan 0.000 0.475 55 R N 0.484 120.845 120.500 -0.232 0.000 2.091 55 R HA -0.174 4.167 4.340 0.002 0.000 0.238 55 R C 1.914 177.795 176.300 -0.698 0.000 1.136 55 R CA 2.088 57.770 56.100 -0.698 0.000 0.959 55 R CB -1.910 28.180 30.300 -0.351 0.000 0.856 55 R HN 0.441 nan 8.270 nan 0.000 0.437 56 D N 0.197 120.391 120.400 -0.343 0.000 2.178 56 D HA -0.025 4.616 4.640 0.002 0.000 0.202 56 D C 1.913 178.084 176.300 -0.215 0.000 0.974 56 D CA 1.197 55.051 54.000 -0.244 0.000 0.841 56 D CB -0.109 40.614 40.800 -0.129 0.000 0.953 56 D HN 0.538 nan 8.370 nan 0.000 0.478 57 I N 0.363 120.827 120.570 -0.176 0.000 2.193 57 I HA -0.264 3.907 4.170 0.002 0.000 0.240 57 I C 2.467 178.553 176.117 -0.052 0.000 1.084 57 I CA 0.927 62.209 61.300 -0.030 0.000 1.365 57 I CB -0.292 37.796 38.000 0.146 0.000 1.064 57 I HN 0.061 nan 8.210 nan 0.000 0.410 58 Y N 1.002 121.001 120.300 -0.502 0.000 2.263 58 Y HA -0.144 4.407 4.550 0.002 0.000 0.292 58 Y C 2.599 178.267 175.900 -0.386 0.000 1.130 58 Y CA 0.848 58.378 58.100 -0.951 0.000 1.179 58 Y CB -1.464 35.793 38.460 -2.005 0.000 0.998 58 Y HN 0.149 nan 8.280 nan 0.000 0.532 59 S N 0.793 116.119 115.700 -0.624 0.000 2.469 59 S HA -0.096 4.375 4.470 0.002 0.000 0.238 59 S C 2.011 176.557 174.600 -0.090 0.000 0.998 59 S CA 0.663 58.672 58.200 -0.320 0.000 0.957 59 S CB -0.914 62.044 63.200 -0.402 0.000 0.764 59 S HN 0.640 nan 8.310 nan 0.000 0.514 60 A N -0.022 122.763 122.820 -0.058 0.000 2.168 60 A HA 0.193 4.514 4.320 0.002 0.000 0.215 60 A C 1.623 179.191 177.584 -0.027 0.000 1.152 60 A CA 0.578 52.575 52.037 -0.066 0.000 0.716 60 A CB -0.767 18.149 19.000 -0.140 0.000 0.794 60 A HN 0.624 nan 8.150 nan 0.000 0.465 61 Y N -0.672 119.643 120.300 0.026 0.000 2.475 61 Y HA 0.330 4.881 4.550 0.002 0.000 0.289 61 Y C 1.654 177.618 175.900 0.105 0.000 1.121 61 Y CA 0.510 58.682 58.100 0.120 0.000 1.257 61 Y CB 0.156 38.798 38.460 0.304 0.000 1.026 61 Y HN 0.426 nan 8.280 nan 0.000 0.555 62 G N -1.527 107.405 108.800 0.220 0.000 2.441 62 G HA2 0.141 4.102 3.960 0.002 0.000 0.225 62 G HA3 0.141 4.102 3.960 0.002 0.000 0.225 62 G C -1.198 173.770 174.900 0.114 0.000 1.200 62 G CA -0.813 44.374 45.100 0.146 0.000 0.947 62 G HN -0.228 nan 8.290 nan 0.000 0.484 63 T N 1.537 116.156 114.554 0.108 0.000 2.780 63 T HA 0.482 4.833 4.350 0.002 0.000 0.294 63 T C 0.691 175.466 174.700 0.125 0.000 0.949 63 T CA 0.034 62.189 62.100 0.092 0.000 1.074 63 T CB 0.752 69.666 68.868 0.077 0.000 0.910 63 T HN 0.421 nan 8.240 nan 0.000 0.501 64 I N 3.355 123.998 120.570 0.122 0.000 2.662 64 I HA 0.027 4.198 4.170 0.002 0.000 0.285 64 I C 0.212 176.416 176.117 0.145 0.000 1.161 64 I CA -0.163 61.238 61.300 0.168 0.000 1.415 64 I CB 0.354 38.452 38.000 0.162 0.000 1.385 64 I HN 0.281 nan 8.210 nan 0.000 0.552 65 V N 7.384 127.395 119.914 0.161 0.000 2.368 65 V HA 0.145 4.266 4.120 0.002 0.000 0.266 65 V C 0.469 176.665 176.094 0.171 0.000 1.045 65 V CA -0.602 61.786 62.300 0.146 0.000 0.899 65 V CB 0.312 32.223 31.823 0.147 0.000 1.006 65 V HN 0.689 nan 8.190 nan 0.000 0.470 66 E N 3.830 124.117 120.200 0.145 0.000 2.371 66 E HA 0.432 4.783 4.350 0.002 0.000 0.257 66 E C -0.934 175.785 176.600 0.199 0.000 1.134 66 E CA -0.372 56.118 56.400 0.150 0.000 0.919 66 E CB 1.091 30.821 29.700 0.050 0.000 1.025 66 E HN 0.758 nan 8.360 nan 0.000 0.438 67 Y N -1.199 119.145 120.300 0.073 0.000 2.562 67 Y HA 0.806 5.357 4.550 0.002 0.000 0.343 67 Y C -0.751 175.183 175.900 0.057 0.000 1.025 67 Y CA -1.057 57.086 58.100 0.072 0.000 1.082 67 Y CB 1.251 39.761 38.460 0.083 0.000 1.264 67 Y HN 0.507 nan 8.280 nan 0.000 0.478 81 T N 2.003 116.789 114.554 0.387 0.000 2.749 81 T HA 0.468 4.819 4.350 0.002 0.000 0.295 81 T C 0.173 175.039 174.700 0.277 0.000 0.936 81 T CA -0.152 62.152 62.100 0.340 0.000 1.060 81 T CB 0.549 69.594 68.868 0.296 0.000 0.904 81 T HN 0.106 nan 8.240 nan 0.000 0.500 82 L N 4.477 125.712 121.223 0.021 0.000 2.331 82 L HA 0.341 4.682 4.340 0.002 0.000 0.278 82 L C 0.311 177.163 176.870 -0.030 0.000 1.106 82 L CA -0.401 54.250 54.840 -0.315 0.000 0.824 82 L CB 0.398 42.074 42.059 -0.638 0.000 1.142 82 L HN 0.428 nan 8.230 nan 0.000 0.443 83 K N 6.983 127.389 120.400 0.010 0.000 2.299 83 K HA 0.319 4.640 4.320 0.002 0.000 0.268 83 K C -1.066 175.558 176.600 0.039 0.000 1.075 83 K CA -0.405 55.949 56.287 0.111 0.000 0.936 83 K CB 0.837 33.431 32.500 0.157 0.000 1.228 83 K HN 0.517 nan 8.250 nan 0.000 0.454 84 L N 3.879 125.105 121.223 0.006 0.000 2.328 84 L HA 0.155 4.496 4.340 0.002 0.000 0.280 84 L C 0.881 177.733 176.870 -0.029 0.000 1.111 84 L CA 0.121 54.951 54.840 -0.016 0.000 0.909 84 L CB 0.180 42.207 42.059 -0.054 0.000 1.277 84 L HN 0.529 nan 8.230 nan 0.000 0.433 85 E N 2.006 122.222 120.200 0.025 0.000 2.538 85 E HA 0.182 4.533 4.350 0.002 0.000 0.207 85 E C 0.848 177.505 176.600 0.096 0.000 1.002 85 E CA 0.102 56.517 56.400 0.026 0.000 0.952 85 E CB 0.951 30.673 29.700 0.037 0.000 1.031 85 E HN 0.774 nan 8.360 nan 0.000 0.476 86 G N 3.112 112.020 108.800 0.180 0.000 2.385 86 G HA2 -0.302 3.659 3.960 0.002 0.000 0.294 86 G HA3 -0.302 3.659 3.960 0.002 0.000 0.294 86 G C -0.340 174.606 174.900 0.075 0.000 1.070 86 G CA 0.350 45.594 45.100 0.240 0.000 1.172 86 G HN 0.325 nan 8.290 nan 0.000 0.516 87 E N 0.342 120.563 120.200 0.036 0.000 2.259 87 E HA 0.566 4.917 4.350 0.002 0.000 0.281 87 E C 0.888 177.470 176.600 -0.030 0.000 1.027 87 E CA -0.014 56.391 56.400 0.008 0.000 0.838 87 E CB 0.303 30.013 29.700 0.017 0.000 1.066 87 E HN 0.654 nan 8.360 nan 0.000 0.401 88 K N 2.519 122.899 120.400 -0.033 0.000 2.336 88 K HA 0.324 4.645 4.320 0.002 0.000 0.290 88 K C 0.755 177.329 176.600 -0.043 0.000 1.067 88 K CA 0.275 56.531 56.287 -0.050 0.000 0.962 88 K CB 0.183 32.659 32.500 -0.040 0.000 1.008 88 K HN 0.781 nan 8.250 nan 0.000 0.467 89 G N -0.929 107.838 108.800 -0.055 0.000 2.551 89 G HA2 0.226 4.187 3.960 0.002 0.000 0.186 89 G HA3 0.226 4.187 3.960 0.002 0.000 0.186 89 G C 0.558 175.427 174.900 -0.051 0.000 1.002 89 G CA 0.679 45.750 45.100 -0.049 0.000 0.723 89 G HN 1.277 nan 8.290 nan 0.000 0.481 90 K N -0.753 119.618 120.400 -0.049 0.000 2.288 90 K HA 1.039 5.360 4.320 0.002 0.000 0.234 90 K C 1.267 177.829 176.600 -0.064 0.000 1.037 90 K CA 0.352 56.613 56.287 -0.043 0.000 0.914 90 K CB 0.708 33.200 32.500 -0.014 0.000 1.197 90 K HN 1.471 nan 8.250 nan 0.000 0.471 91 I N -0.775 119.761 120.570 -0.057 0.000 3.341 91 I HA 0.185 4.356 4.170 0.002 0.000 0.243 91 I C 2.262 178.368 176.117 -0.018 0.000 1.094 91 I CA 1.200 62.455 61.300 -0.075 0.000 1.507 91 I CB -0.757 37.164 38.000 -0.131 0.000 1.441 91 I HN 0.445 nan 8.210 nan 0.000 0.465 92 V N 1.889 121.811 119.914 0.012 0.000 2.407 92 V HA -0.204 3.917 4.120 0.002 0.000 0.248 92 V C 2.427 178.559 176.094 0.063 0.000 1.055 92 V CA 2.545 64.880 62.300 0.059 0.000 1.049 92 V CB -1.139 30.734 31.823 0.083 0.000 0.662 92 V HN 0.878 nan 8.190 nan 0.000 0.455 93 T N -2.220 112.360 114.554 0.043 0.000 3.223 93 T HA 0.443 4.794 4.350 0.002 0.000 0.259 93 T C 0.731 175.458 174.700 0.045 0.000 1.015 93 T CA 0.350 62.481 62.100 0.051 0.000 0.908 93 T CB 0.164 69.055 68.868 0.037 0.000 1.054 93 T HN 0.400 nan 8.240 nan 0.000 0.567 94 G N 1.266 110.073 108.800 0.012 0.000 2.582 94 G HA2 0.460 4.421 3.960 0.002 0.000 0.232 94 G HA3 0.460 4.421 3.960 0.002 0.000 0.232 94 G C 0.492 175.285 174.900 -0.179 0.000 1.458 94 G CA -1.029 44.032 45.100 -0.065 0.000 1.062 94 G HN 0.372 nan 8.290 nan 0.000 0.566 95 R N -0.850 119.406 120.500 -0.406 0.000 2.535 95 R HA 0.257 4.598 4.340 0.002 0.000 0.323 95 R C 0.891 176.703 176.300 -0.814 0.000 0.979 95 R CA 0.085 55.550 56.100 -1.058 0.000 1.120 95 R CB 1.121 30.936 30.300 -0.808 0.000 1.306 95 R HN 0.466 nan 8.270 nan 0.000 0.540 96 G N 0.189 108.783 108.800 -0.343 0.000 2.795 96 G HA2 0.101 4.062 3.960 0.002 0.000 0.267 96 G HA3 0.101 4.062 3.960 0.002 0.000 0.267 96 G C -1.038 173.851 174.900 -0.018 0.000 1.362 96 G CA -0.444 44.561 45.100 -0.159 0.000 1.048 96 G HN 0.031 nan 8.290 nan 0.000 0.547 97 Q N -0.802 119.011 119.800 0.022 0.000 2.364 97 Q HA 0.232 4.573 4.340 0.002 0.000 0.267 97 Q C -1.350 174.641 176.000 -0.015 0.000 0.999 97 Q CA -0.155 55.654 55.803 0.011 0.000 0.886 97 Q CB 0.657 29.382 28.738 -0.022 0.000 1.243 97 Q HN 0.183 nan 8.270 nan 0.000 0.415 98 L N 7.597 128.779 121.223 -0.068 0.000 2.342 98 L HA 0.486 4.827 4.340 0.002 0.000 0.276 98 L C -2.290 174.472 176.870 -0.179 0.000 0.997 98 L CA -2.126 52.611 54.840 -0.171 0.000 0.838 98 L CB 1.472 43.578 42.059 0.077 0.000 1.224 98 L HN 0.613 nan 8.230 nan 0.000 0.416 99 P HA 0.132 nan 4.420 nan 0.000 0.275 99 P C -0.098 177.255 177.300 0.088 0.000 1.266 99 P CA -0.418 62.549 63.100 -0.221 0.000 0.793 99 P CB 0.418 31.967 31.700 -0.253 0.000 1.074 100 F N 1.472 121.342 119.950 -0.134 0.000 2.548 100 F HA -0.053 4.476 4.527 0.002 0.000 0.403 100 F C 1.645 177.404 175.800 -0.068 0.000 1.004 100 F CA 1.124 58.952 58.000 -0.286 0.000 1.177 100 F CB -0.092 38.380 39.000 -0.880 0.000 0.974 100 F HN 0.423 nan 8.300 nan 0.000 0.541 101 H N 1.870 120.880 119.070 -0.101 0.000 2.932 101 H HA 0.797 5.354 4.556 0.002 0.000 0.307 101 H C -1.718 173.333 175.328 -0.460 0.000 1.391 101 H CA -1.337 54.464 56.048 -0.413 0.000 1.130 101 H CB 0.989 30.486 29.762 -0.442 0.000 1.836 101 H HN 0.544 nan 8.280 nan 0.000 0.522 102 A N 0.793 123.338 122.820 -0.458 0.000 2.354 102 A HA 0.461 4.782 4.320 0.002 0.000 0.321 102 A C -0.852 176.755 177.584 0.039 0.000 1.125 102 A CA -0.740 51.154 52.037 -0.239 0.000 0.799 102 A CB 1.116 20.025 19.000 -0.151 0.000 1.293 102 A HN 0.633 nan 8.150 nan 0.000 0.452 103 D N 0.024 120.547 120.400 0.205 0.000 2.255 103 D HA 0.473 5.114 4.640 0.002 0.000 0.249 103 D C 1.043 177.476 176.300 0.223 0.000 1.078 103 D CA 1.471 55.651 54.000 0.300 0.000 0.896 103 D CB 1.224 42.213 40.800 0.316 0.000 1.194 103 D HN 1.253 nan 8.370 nan 0.000 0.429 104 G N 1.301 110.247 108.800 0.244 0.000 2.137 104 G HA2 -0.184 3.777 3.960 0.002 0.000 0.237 104 G HA3 -0.184 3.777 3.960 0.002 0.000 0.237 104 G C 0.864 175.883 174.900 0.200 0.000 1.002 104 G CA 0.198 45.418 45.100 0.199 0.000 0.702 104 G HN 0.710 nan 8.290 nan 0.000 0.515 105 G N -1.770 107.201 108.800 0.285 0.000 3.192 105 G HA2 0.569 4.530 3.960 0.002 0.000 0.239 105 G HA3 0.569 4.530 3.960 0.002 0.000 0.239 105 G C 1.476 176.545 174.900 0.281 0.000 1.084 105 G CA 1.376 46.648 45.100 0.288 0.000 0.784 105 G HN 1.477 nan 8.290 nan 0.000 0.540 106 L N -0.458 120.864 121.223 0.166 0.000 2.262 106 L HA 0.749 5.090 4.340 0.002 0.000 0.197 106 L C 2.103 179.026 176.870 0.089 0.000 1.073 106 L CA 1.333 56.232 54.840 0.099 0.000 0.800 106 L CB -1.185 40.792 42.059 -0.136 0.000 0.987 106 L HN 0.425 nan 8.230 nan 0.000 0.470 107 L N 0.749 122.015 121.223 0.072 0.000 2.865 107 L HA 0.674 5.015 4.340 0.002 0.000 0.233 107 L C 0.973 177.870 176.870 0.044 0.000 1.320 107 L CA -0.746 54.115 54.840 0.034 0.000 1.225 107 L CB -1.645 40.454 42.059 0.067 0.000 1.542 107 L HN 0.561 nan 8.230 nan 0.000 0.432 108 L N 0.962 122.202 121.223 0.028 0.000 6.450 108 L HA -0.134 4.207 4.340 0.002 0.000 0.355 108 L C 0.883 177.788 176.870 0.059 0.000 1.566 108 L CA 0.713 55.582 54.840 0.049 0.000 0.841 108 L CB -1.304 40.760 42.059 0.008 0.000 1.542 108 L HN 0.640 nan 8.230 nan 0.000 0.329 109 S N 1.153 116.905 115.700 0.087 0.000 2.677 109 S HA 0.254 4.725 4.470 0.002 0.000 0.283 109 S C -0.431 174.231 174.600 0.104 0.000 1.159 109 S CA -0.739 57.515 58.200 0.089 0.000 1.001 109 S CB 1.750 65.010 63.200 0.099 0.000 1.032 109 S HN 0.575 nan 8.310 nan 0.000 0.487 110 Q N 3.216 123.074 119.800 0.097 0.000 2.274 110 Q HA 0.312 4.653 4.340 0.002 0.000 0.280 110 Q C -1.189 174.883 176.000 0.120 0.000 1.047 110 Q CA 0.269 56.135 55.803 0.105 0.000 0.907 110 Q CB 0.422 29.219 28.738 0.099 0.000 1.171 110 Q HN 0.464 nan 8.270 nan 0.000 0.381 111 V N 5.394 125.384 119.914 0.128 0.000 2.444 111 V HA 0.138 4.259 4.120 0.002 0.000 0.294 111 V C -0.431 175.745 176.094 0.136 0.000 1.022 111 V CA -0.575 61.807 62.300 0.137 0.000 0.850 111 V CB 1.677 33.587 31.823 0.145 0.000 0.992 111 V HN 0.890 nan 8.190 nan 0.000 0.426 112 D N 2.250 122.737 120.400 0.145 0.000 2.369 112 D HA 0.128 4.769 4.640 0.002 0.000 0.231 112 D C 0.392 176.760 176.300 0.114 0.000 0.967 112 D CA 0.835 54.927 54.000 0.153 0.000 0.905 112 D CB 0.440 41.343 40.800 0.173 0.000 1.044 112 D HN 0.540 nan 8.370 nan 0.000 0.487 113 Q N 0.017 119.878 119.800 0.101 0.000 2.353 113 Q HA 0.601 4.942 4.340 0.002 0.000 0.268 113 Q C -1.023 174.928 176.000 -0.081 0.000 1.045 113 Q CA -0.572 55.200 55.803 -0.052 0.000 0.811 113 Q CB 3.363 32.039 28.738 -0.102 0.000 1.305 113 Q HN -0.194 nan 8.270 nan 0.000 0.447 114 V N 2.642 122.390 119.914 -0.276 0.000 2.555 114 V HA 0.623 4.744 4.120 0.002 0.000 0.302 114 V C -1.056 174.793 176.094 -0.408 0.000 1.038 114 V CA -0.690 61.499 62.300 -0.184 0.000 0.887 114 V CB 1.017 32.749 31.823 -0.151 0.000 0.991 114 V HN 0.614 nan 8.190 nan 0.000 0.434 115 F N 4.235 124.130 119.950 -0.092 0.000 2.529 115 F HA 0.726 5.254 4.527 0.002 0.000 0.320 115 F C -0.323 175.584 175.800 0.178 0.000 1.118 115 F CA -0.611 57.406 58.000 0.029 0.000 0.915 115 F CB 1.855 40.828 39.000 -0.045 0.000 1.161 115 F HN 0.156 nan 8.300 nan 0.000 0.445 116 L N 3.972 125.414 121.223 0.364 0.000 2.406 116 L HA 0.428 4.769 4.340 0.002 0.000 0.272 116 L C -1.620 175.372 176.870 0.204 0.000 0.980 116 L CA -0.916 54.056 54.840 0.218 0.000 0.831 116 L CB 2.220 44.389 42.059 0.184 0.000 1.253 116 L HN 0.576 nan 8.230 nan 0.000 0.406 117 Y N 2.800 122.942 120.300 -0.264 0.000 2.409 117 Y HA 0.705 5.257 4.550 0.002 0.000 0.343 117 Y C -0.189 175.402 175.900 -0.515 0.000 0.973 117 Y CA -0.894 56.993 58.100 -0.355 0.000 1.064 117 Y CB 1.961 39.990 38.460 -0.718 0.000 1.207 117 Y HN 0.570 nan 8.280 nan 0.000 0.452 118 A N 4.663 126.876 122.820 -1.012 0.000 2.343 118 A HA 0.583 4.904 4.320 0.002 0.000 0.305 118 A C 0.676 177.663 177.584 -0.994 0.000 1.308 118 A CA 0.216 51.711 52.037 -0.902 0.000 0.949 118 A CB -0.172 18.558 19.000 -0.451 0.000 1.148 118 A HN 1.136 nan 8.150 nan 0.000 0.545 119 A N 2.354 124.692 122.820 -0.804 0.000 1.898 119 A HA 0.226 4.547 4.320 0.002 0.000 0.214 119 A C 0.851 178.239 177.584 -0.327 0.000 1.183 119 A CA 1.250 52.958 52.037 -0.548 0.000 0.622 119 A CB 0.074 18.594 19.000 -0.800 0.000 0.824 119 A HN 0.766 nan 8.150 nan 0.000 0.444 120 E N -1.167 118.834 120.200 -0.331 0.000 2.343 120 E HA 0.541 4.892 4.350 0.002 0.000 0.286 120 E C -2.263 174.218 176.600 -0.197 0.000 0.915 120 E CA -0.418 55.861 56.400 -0.201 0.000 0.784 120 E CB 1.368 30.988 29.700 -0.134 0.000 1.251 120 E HN 0.185 nan 8.360 nan 0.000 0.407 121 I N 3.710 124.199 120.570 -0.136 0.000 2.512 121 I HA 0.397 4.568 4.170 0.002 0.000 0.287 121 I C -0.955 175.130 176.117 -0.054 0.000 1.069 121 I CA -0.149 61.090 61.300 -0.102 0.000 1.056 121 I CB 1.771 39.730 38.000 -0.067 0.000 1.229 121 I HN 0.308 nan 8.210 nan 0.000 0.429 122 K N 4.632 125.008 120.400 -0.039 0.000 2.523 122 K HA 0.470 4.791 4.320 0.002 0.000 0.257 122 K C -0.493 176.107 176.600 0.001 0.000 0.932 122 K CA -0.856 55.421 56.287 -0.017 0.000 0.812 122 K CB 1.810 34.300 32.500 -0.016 0.000 1.326 122 K HN 0.533 nan 8.250 nan 0.000 0.433 123 N N -0.199 118.506 118.700 0.008 0.000 2.725 123 N HA -0.175 4.566 4.740 0.002 0.000 0.249 123 N C -1.129 174.402 175.510 0.036 0.000 1.103 123 N CA 0.879 53.942 53.050 0.020 0.000 0.707 123 N CB -0.925 37.576 38.487 0.024 0.000 1.043 123 N HN 0.268 nan 8.380 nan 0.000 0.553 124 V N -0.463 119.472 119.914 0.036 0.000 2.668 124 V HA 0.489 4.610 4.120 0.002 0.000 0.304 124 V C -0.128 176.003 176.094 0.061 0.000 1.071 124 V CA -0.435 61.901 62.300 0.061 0.000 0.894 124 V CB 2.099 33.962 31.823 0.066 0.000 1.008 124 V HN 0.019 nan 8.190 nan 0.000 0.425 125 K N 4.665 125.102 120.400 0.062 0.000 2.574 125 K HA 0.329 4.650 4.320 0.002 0.000 0.215 125 K C -0.062 176.509 176.600 -0.049 0.000 1.485 125 K CA 0.475 56.773 56.287 0.017 0.000 1.006 125 K CB 1.077 33.575 32.500 -0.003 0.000 1.254 125 K HN 0.593 nan 8.250 nan 0.000 0.580 126 F N 1.437 121.267 119.950 -0.200 0.000 2.739 126 F HA 0.362 4.891 4.527 0.002 0.000 0.366 126 F C -0.433 175.406 175.800 0.065 0.000 1.279 126 F CA -0.337 57.453 58.000 -0.351 0.000 1.151 126 F CB 0.571 39.378 39.000 -0.321 0.000 1.132 126 F HN -0.285 nan 8.300 nan 0.000 0.511 127 R N -1.505 119.117 120.500 0.204 0.000 2.817 127 R HA 0.608 4.949 4.340 0.002 0.000 0.268 127 R C 0.536 176.967 176.300 0.217 0.000 1.027 127 R CA -0.628 55.600 56.100 0.214 0.000 0.928 127 R CB 1.555 31.972 30.300 0.196 0.000 1.228 127 R HN 0.076 nan 8.270 nan 0.000 0.469 128 G N 0.174 109.080 108.800 0.177 0.000 2.225 128 G HA2 -0.277 3.684 3.960 0.002 0.000 0.267 128 G HA3 -0.277 3.684 3.960 0.002 0.000 0.267 128 G C 0.084 174.989 174.900 0.009 0.000 1.024 128 G CA 0.385 45.545 45.100 0.100 0.000 0.784 128 G HN 0.762 nan 8.290 nan 0.000 0.507 129 A N -0.337 122.372 122.820 -0.185 0.000 2.445 129 A HA 0.657 4.978 4.320 0.002 0.000 0.242 129 A C 0.826 178.270 177.584 -0.233 0.000 1.075 129 A CA 1.012 52.745 52.037 -0.508 0.000 0.777 129 A CB 0.447 18.745 19.000 -1.169 0.000 1.013 129 A HN 0.771 nan 8.150 nan 0.000 0.493 130 T N 2.117 116.561 114.554 -0.185 0.000 2.771 130 T HA 0.526 4.877 4.350 0.002 0.000 0.291 130 T C 0.463 174.955 174.700 -0.347 0.000 0.954 130 T CA 0.236 62.288 62.100 -0.079 0.000 1.045 130 T CB 0.616 69.569 68.868 0.141 0.000 0.917 130 T HN 0.915 nan 8.240 nan 0.000 0.484 131 T N 0.074 114.451 114.554 -0.295 0.000 2.918 131 T HA 0.769 5.120 4.350 0.002 0.000 0.286 131 T C -0.558 174.010 174.700 -0.219 0.000 1.026 131 T CA -0.759 61.073 62.100 -0.447 0.000 1.031 131 T CB 1.312 69.831 68.868 -0.582 0.000 1.046 131 T HN 0.273 nan 8.240 nan 0.000 0.479 132 V N 1.360 121.111 119.914 -0.272 0.000 2.588 132 V HA 0.595 4.716 4.120 0.002 0.000 0.304 132 V C -0.267 175.877 176.094 0.082 0.000 1.042 132 V CA -0.992 61.231 62.300 -0.129 0.000 0.877 132 V CB 1.570 33.066 31.823 -0.545 0.000 0.996 132 V HN 1.280 nan 8.190 nan 0.000 0.425 133 C N 3.717 123.138 119.300 0.203 0.000 2.345 133 C HA 0.525 4.986 4.460 0.002 0.000 0.323 133 C C -0.011 175.038 174.990 0.099 0.000 1.276 133 C CA -0.629 58.516 59.018 0.210 0.000 1.543 133 C CB 0.701 28.473 27.740 0.055 0.000 2.211 133 C HN 0.959 nan 8.230 nan 0.000 0.493 134 D N 3.368 123.828 120.400 0.099 0.000 2.455 134 D HA 0.094 4.735 4.640 0.002 0.000 0.234 134 D C 1.306 177.486 176.300 -0.199 0.000 1.224 134 D CA 0.251 54.126 54.000 -0.208 0.000 0.999 134 D CB 0.230 40.782 40.800 -0.413 0.000 1.072 134 D HN 0.860 nan 8.370 nan 0.000 0.514 135 H N 2.395 121.397 119.070 -0.112 0.000 2.428 135 H HA 0.106 4.663 4.556 0.002 0.000 0.296 135 H C 1.692 176.947 175.328 -0.122 0.000 1.062 135 H CA 1.164 57.130 56.048 -0.137 0.000 1.350 135 H CB -0.262 29.426 29.762 -0.123 0.000 1.403 135 H HN 0.253 nan 8.280 nan 0.000 0.533 136 A N 1.241 124.057 122.820 -0.007 0.000 1.898 136 A HA -0.055 4.266 4.320 0.002 0.000 0.216 136 A C 2.319 179.865 177.584 -0.062 0.000 1.181 136 A CA 1.529 53.571 52.037 0.008 0.000 0.620 136 A CB -0.805 18.172 19.000 -0.038 0.000 0.819 136 A HN 0.401 nan 8.150 nan 0.000 0.442 137 L N -0.554 120.601 121.223 -0.114 0.000 2.156 137 L HA 0.066 4.407 4.340 0.002 0.000 0.208 137 L C 2.616 179.452 176.870 -0.056 0.000 1.095 137 L CA 1.848 56.674 54.840 -0.024 0.000 0.770 137 L CB -0.627 41.456 42.059 0.040 0.000 0.914 137 L HN 0.329 nan 8.230 nan 0.000 0.439 138 A N -1.506 121.146 122.820 -0.280 0.000 1.898 138 A HA -0.196 4.125 4.320 0.002 0.000 0.216 138 A C 2.350 179.798 177.584 -0.226 0.000 1.181 138 A CA 1.603 53.296 52.037 -0.575 0.000 0.620 138 A CB -1.370 17.211 19.000 -0.697 0.000 0.819 138 A HN 0.580 nan 8.150 nan 0.000 0.442 139 C N -0.837 118.386 119.300 -0.129 0.000 2.422 139 C HA -0.098 4.363 4.460 0.002 0.000 0.279 139 C C 2.785 177.708 174.990 -0.112 0.000 1.305 139 C CA 1.230 60.188 59.018 -0.100 0.000 1.757 139 C CB -1.296 26.421 27.740 -0.040 0.000 1.962 139 C HN 0.776 nan 8.230 nan 0.000 0.499 140 Q N 0.664 120.417 119.800 -0.079 0.000 2.224 140 Q HA -0.058 4.283 4.340 0.002 0.000 0.203 140 Q C 0.735 176.721 176.000 -0.024 0.000 0.970 140 Q CA 1.132 56.904 55.803 -0.052 0.000 0.865 140 Q CB 0.220 28.945 28.738 -0.023 0.000 0.922 140 Q HN 0.716 nan 8.270 nan 0.000 0.445 144 A N 1.268 124.009 122.820 -0.131 0.000 1.958 144 A HA -0.282 4.039 4.320 0.002 0.000 0.221 144 A C 1.782 179.338 177.584 -0.046 0.000 1.178 144 A CA 2.296 54.290 52.037 -0.072 0.000 0.642 144 A CB -1.154 17.842 19.000 -0.006 0.000 0.816 144 A HN 0.856 nan 8.150 nan 0.000 0.453 145 H N -0.910 118.152 119.070 -0.012 0.000 2.491 145 H HA 0.034 4.591 4.556 0.002 0.000 0.290 145 H C 1.779 177.153 175.328 0.076 0.000 1.050 145 H CA 1.350 57.413 56.048 0.025 0.000 1.309 145 H CB -0.544 29.237 29.762 0.032 0.000 1.392 145 H HN 0.480 nan 8.280 nan 0.000 0.554 146 L N -0.071 120.908 121.223 -0.406 0.000 2.102 146 L HA -0.076 4.265 4.340 0.002 0.000 0.202 146 L C 2.734 179.621 176.870 0.028 0.000 1.076 146 L CA 0.501 55.277 54.840 -0.107 0.000 0.761 146 L CB -0.256 41.599 42.059 -0.341 0.000 0.921 146 L HN 0.182 nan 8.230 nan 0.000 0.444 147 L N -0.134 121.038 121.223 -0.084 0.000 2.093 147 L HA -0.158 4.183 4.340 0.002 0.000 0.208 147 L C 2.734 179.616 176.870 0.019 0.000 1.085 147 L CA 1.493 56.316 54.840 -0.029 0.000 0.755 147 L CB -0.584 41.419 42.059 -0.094 0.000 0.904 147 L HN 0.100 nan 8.230 nan 0.000 0.435 148 R N -0.664 119.841 120.500 0.009 0.000 2.112 148 R HA -0.189 4.153 4.340 0.002 0.000 0.242 148 R C 2.091 178.412 176.300 0.035 0.000 1.137 148 R CA 2.337 58.452 56.100 0.025 0.000 0.944 148 R CB -0.649 29.676 30.300 0.042 0.000 0.857 148 R HN 0.365 nan 8.270 nan 0.000 0.435 149 V N 1.590 121.517 119.914 0.022 0.000 2.255 149 V HA -0.275 3.846 4.120 0.002 0.000 0.247 149 V C 2.474 178.575 176.094 0.012 0.000 1.051 149 V CA 1.870 64.126 62.300 -0.073 0.000 1.018 149 V CB -0.492 31.069 31.823 -0.437 0.000 0.641 149 V HN 0.341 nan 8.190 nan 0.000 0.445 150 L N -0.468 120.777 121.223 0.038 0.000 2.187 150 L HA -0.190 4.152 4.340 0.002 0.000 0.213 150 L C 2.458 179.369 176.870 0.067 0.000 1.100 150 L CA 1.573 56.372 54.840 -0.069 0.000 0.765 150 L CB -0.515 41.538 42.059 -0.010 0.000 0.904 150 L HN 0.437 nan 8.230 nan 0.000 0.437 151 E N -0.646 119.645 120.200 0.151 0.000 2.276 151 E HA -0.073 4.278 4.350 0.002 0.000 0.193 151 E C 1.587 178.234 176.600 0.079 0.000 0.983 151 E CA 0.460 56.951 56.400 0.152 0.000 0.861 151 E CB 0.336 30.061 29.700 0.042 0.000 0.817 151 E HN 0.510 nan 8.360 nan 0.000 0.485 152 E N 0.067 120.301 120.200 0.057 0.000 2.434 152 E HA 0.051 4.402 4.350 0.002 0.000 0.207 152 E C 0.054 176.679 176.600 0.042 0.000 0.929 152 E CA 0.066 56.490 56.400 0.041 0.000 1.001 152 E CB 0.723 30.441 29.700 0.030 0.000 1.016 152 E HN 0.049 nan 8.360 nan 0.000 0.502 153 E N 1.321 121.553 120.200 0.053 0.000 2.248 153 E HA 0.212 4.563 4.350 0.002 0.000 0.272 153 E C -0.483 176.156 176.600 0.065 0.000 1.008 153 E CA -0.162 56.243 56.400 0.008 0.000 0.856 153 E CB 1.609 31.216 29.700 -0.155 0.000 1.120 153 E HN -0.151 nan 8.360 nan 0.000 0.397 154 T N 2.357 116.894 114.554 -0.029 0.000 2.749 154 T HA 0.298 4.649 4.350 0.002 0.000 0.295 154 T C -0.363 174.294 174.700 -0.072 0.000 0.936 154 T CA -0.186 61.917 62.100 0.005 0.000 1.060 154 T CB -0.234 68.617 68.868 -0.029 0.000 0.904 154 T HN 0.131 nan 8.240 nan 0.000 0.500 155 F N 2.659 122.509 119.950 -0.168 0.000 2.415 155 F HA 0.412 4.940 4.527 0.002 0.000 0.348 155 F C 0.945 176.681 175.800 -0.106 0.000 1.119 155 F CA -0.902 57.004 58.000 -0.157 0.000 1.069 155 F CB 1.158 40.078 39.000 -0.135 0.000 1.124 155 F HN 0.521 nan 8.300 nan 0.000 0.472 156 E N 1.863 122.053 120.200 -0.017 0.000 2.277 156 E HA 0.738 5.089 4.350 0.002 0.000 0.266 156 E C -1.406 175.243 176.600 0.082 0.000 0.901 156 E CA -0.973 55.415 56.400 -0.020 0.000 0.782 156 E CB 2.935 32.587 29.700 -0.080 0.000 1.228 156 E HN 0.259 nan 8.360 nan 0.000 0.424 157 V N 1.495 121.362 119.914 -0.078 0.000 2.823 157 V HA 0.564 4.685 4.120 0.002 0.000 0.312 157 V C -0.570 175.362 176.094 -0.269 0.000 1.072 157 V CA -0.933 61.287 62.300 -0.132 0.000 0.937 157 V CB 2.016 33.543 31.823 -0.493 0.000 1.013 157 V HN 0.614 nan 8.190 nan 0.000 0.430 158 R N 2.077 122.409 120.500 -0.281 0.000 2.561 158 R HA 0.748 5.089 4.340 0.002 0.000 0.297 158 R C -1.683 174.514 176.300 -0.172 0.000 0.969 158 R CA -0.468 55.368 56.100 -0.441 0.000 0.879 158 R CB 2.104 31.651 30.300 -1.255 0.000 1.178 158 R HN 0.515 nan 8.270 nan 0.000 0.445 159 V N 6.093 125.991 119.914 -0.026 0.000 2.614 159 V HA 0.182 4.303 4.120 0.002 0.000 0.291 159 V C 0.460 176.516 176.094 -0.063 0.000 1.049 159 V CA -0.039 62.278 62.300 0.028 0.000 1.038 159 V CB 1.319 33.196 31.823 0.089 0.000 0.980 159 V HN 0.735 nan 8.190 nan 0.000 0.481 160 L N 4.440 125.620 121.223 -0.071 0.000 3.255 160 L HA 0.602 4.944 4.340 0.002 0.000 0.293 160 L C 0.293 177.084 176.870 -0.132 0.000 1.302 160 L CA 0.116 54.879 54.840 -0.128 0.000 0.977 160 L CB 0.217 42.170 42.059 -0.177 0.000 1.390 160 L HN 0.887 nan 8.230 nan 0.000 0.588 174 F N 0.861 120.993 119.950 0.304 0.000 2.613 174 F HA 0.649 5.177 4.527 0.002 0.000 0.310 174 F C -0.660 175.230 175.800 0.150 0.000 1.085 174 F CA -1.848 56.254 58.000 0.170 0.000 0.945 174 F CB 1.402 40.463 39.000 0.102 0.000 1.298 174 F HN -0.012 nan 8.300 nan 0.000 0.455 175 K N 2.318 122.867 120.400 0.249 0.000 2.379 175 K HA 0.487 4.808 4.320 0.002 0.000 0.284 175 K C -1.487 175.215 176.600 0.169 0.000 1.044 175 K CA -0.277 56.096 56.287 0.143 0.000 0.974 175 K CB 0.969 33.546 32.500 0.128 0.000 0.962 175 K HN 0.703 nan 8.250 nan 0.000 0.474 176 V N 7.679 127.647 119.914 0.091 0.000 2.378 176 V HA 0.260 4.381 4.120 0.002 0.000 0.288 176 V C -2.280 173.840 176.094 0.043 0.000 1.016 176 V CA -2.099 60.264 62.300 0.105 0.000 0.840 176 V CB 1.463 33.358 31.823 0.120 0.000 0.994 176 V HN 0.808 nan 8.190 nan 0.000 0.431 177 P HA 0.170 nan 4.420 nan 0.000 0.271 177 P C 0.954 178.156 177.300 -0.162 0.000 1.233 177 P CA 0.089 63.168 63.100 -0.035 0.000 0.764 177 P CB 1.191 32.891 31.700 -0.000 0.000 0.825 178 V N 3.456 123.191 119.914 -0.299 0.000 2.261 178 V HA -0.159 3.962 4.120 0.002 0.000 0.246 178 V C 0.853 176.519 176.094 -0.712 0.000 1.047 178 V CA 1.644 63.558 62.300 -0.643 0.000 1.015 178 V CB -0.782 30.471 31.823 -0.951 0.000 0.642 178 V HN 0.400 nan 8.190 nan 0.000 0.446 179 F N -0.653 119.180 119.950 -0.196 0.000 2.458 179 F HA 0.520 5.048 4.527 0.002 0.000 0.336 179 F C 0.195 175.919 175.800 -0.127 0.000 1.114 179 F CA -0.440 57.451 58.000 -0.182 0.000 0.987 179 F CB 1.753 40.649 39.000 -0.172 0.000 1.130 179 F HN -0.252 nan 8.300 nan 0.000 0.458 180 T N 2.255 116.843 114.554 0.058 0.000 2.833 180 T HA 0.102 4.453 4.350 0.002 0.000 0.297 180 T C -0.960 173.733 174.700 -0.012 0.000 1.015 180 T CA -0.650 61.461 62.100 0.017 0.000 0.963 180 T CB 0.717 69.584 68.868 -0.003 0.000 0.955 180 T HN 0.385 nan 8.240 nan 0.000 0.449 181 D N 3.454 123.843 120.400 -0.018 0.000 2.344 181 D HA 0.125 4.766 4.640 0.002 0.000 0.253 181 D C 0.672 176.934 176.300 -0.063 0.000 1.255 181 D CA -0.122 53.842 54.000 -0.059 0.000 0.894 181 D CB 0.693 41.464 40.800 -0.047 0.000 1.067 181 D HN 0.499 nan 8.370 nan 0.000 0.492 182 L N 2.775 123.913 121.223 -0.142 0.000 2.667 182 L HA 0.235 4.576 4.340 0.002 0.000 0.232 182 L C 1.843 178.677 176.870 -0.060 0.000 1.138 182 L CA 0.102 54.878 54.840 -0.106 0.000 0.921 182 L CB -0.007 41.921 42.059 -0.219 0.000 1.180 182 L HN 0.680 nan 8.230 nan 0.000 0.487 183 G N 1.110 109.866 108.800 -0.074 0.000 4.526 183 G HA2 -0.335 3.626 3.960 0.002 0.000 0.217 183 G HA3 -0.335 3.626 3.960 0.002 0.000 0.217 183 G C 0.779 175.706 174.900 0.045 0.000 1.428 183 G CA 0.341 45.455 45.100 0.024 0.000 0.928 183 G HN 0.438 nan 8.290 nan 0.000 0.639 184 W N 1.112 122.429 121.300 0.029 0.000 2.519 184 W HA 0.581 5.242 4.660 0.001 0.000 0.266 184 W C 0.541 177.085 176.519 0.043 0.000 1.253 184 W CA 1.226 58.591 57.345 0.032 0.000 1.274 184 W CB -0.623 28.858 29.460 0.035 0.000 1.114 184 W HN 0.843 nan 8.180 nan 0.000 0.596 185 V N 1.654 121.161 119.914 -0.678 0.000 3.178 185 V HA 0.451 4.572 4.120 0.002 0.000 0.302 185 V C -0.788 175.062 176.094 -0.406 0.000 1.262 185 V CA -1.358 60.612 62.300 -0.549 0.000 1.030 185 V CB 2.399 33.700 31.823 -0.870 0.000 1.074 185 V HN -0.080 nan 8.190 nan 0.000 0.438 186 R N 3.904 124.286 120.500 -0.197 0.000 2.287 186 R HA 0.324 4.665 4.340 0.002 0.000 0.327 186 R C 0.184 176.471 176.300 -0.022 0.000 1.109 186 R CA -0.497 55.547 56.100 -0.095 0.000 1.013 186 R CB 1.010 31.247 30.300 -0.106 0.000 1.126 186 R HN 0.693 nan 8.270 nan 0.000 0.503 190 I N 1.590 121.869 120.570 -0.486 0.000 3.004 190 I HA 0.513 4.684 4.170 0.002 0.000 0.305 190 I C -1.844 173.951 176.117 -0.535 0.000 1.312 190 I CA -0.412 60.698 61.300 -0.316 0.000 0.992 190 I CB 3.000 40.898 38.000 -0.170 0.000 1.282 190 I HN 0.509 nan 8.210 nan 0.000 0.449 191 Y N 5.262 125.573 120.300 0.019 0.000 2.344 191 Y HA 0.395 4.946 4.550 0.002 0.000 0.328 191 Y C -0.493 175.478 175.900 0.118 0.000 1.067 191 Y CA -0.430 57.566 58.100 -0.172 0.000 1.247 191 Y CB 1.263 39.271 38.460 -0.754 0.000 1.113 191 Y HN 0.274 nan 8.280 nan 0.000 0.465 192 F N 4.876 124.904 119.950 0.129 0.000 2.490 192 F HA 0.305 4.833 4.527 0.002 0.000 0.336 192 F C -1.816 173.959 175.800 -0.042 0.000 1.178 192 F CA -2.176 55.737 58.000 -0.146 0.000 1.301 192 F CB 0.346 39.363 39.000 0.028 0.000 1.175 192 F HN 0.248 nan 8.300 nan 0.000 0.593 193 P HA 0.064 nan 4.420 nan 0.000 0.275 193 P C -0.747 176.602 177.300 0.081 0.000 1.228 193 P CA -0.064 63.053 63.100 0.028 0.000 0.786 193 P CB 0.237 31.897 31.700 -0.068 0.000 0.927 194 F N 1.220 121.154 119.950 -0.026 0.000 2.484 194 F HA 0.079 4.607 4.527 0.002 0.000 0.360 194 F C 1.388 177.170 175.800 -0.030 0.000 1.101 194 F CA 0.568 58.526 58.000 -0.071 0.000 1.251 194 F CB -0.018 38.878 39.000 -0.174 0.000 1.132 194 F HN 0.213 nan 8.300 nan 0.000 0.570 195 D N 1.817 122.289 120.400 0.120 0.000 2.423 195 D HA 0.160 4.802 4.640 0.002 0.000 0.238 195 D C 0.427 176.776 176.300 0.082 0.000 1.142 195 D CA 0.165 54.214 54.000 0.082 0.000 0.884 195 D CB 0.379 41.207 40.800 0.047 0.000 1.199 195 D HN 0.668 nan 8.370 nan 0.000 0.438 196 E N 0.091 120.325 120.200 0.057 0.000 2.465 196 E HA 0.384 4.735 4.350 0.002 0.000 0.260 196 E C 1.326 177.941 176.600 0.024 0.000 0.980 196 E CA 0.103 56.525 56.400 0.038 0.000 0.927 196 E CB -0.239 29.480 29.700 0.032 0.000 0.934 196 E HN 0.734 nan 8.360 nan 0.000 0.459 197 G N 1.594 110.398 108.800 0.006 0.000 2.175 197 G HA2 -0.202 3.759 3.960 0.002 0.000 0.244 197 G HA3 -0.202 3.759 3.960 0.002 0.000 0.244 197 G C 0.331 175.221 174.900 -0.016 0.000 0.982 197 G CA 0.328 45.423 45.100 -0.008 0.000 0.641 197 G HN 0.717 nan 8.290 nan 0.000 0.527 198 Q N 0.792 120.594 119.800 0.003 0.000 2.256 198 Q HA 0.494 4.835 4.340 0.002 0.000 0.257 198 Q C -2.484 173.465 176.000 -0.086 0.000 0.936 198 Q CA -1.795 54.011 55.803 0.006 0.000 0.903 198 Q CB 1.511 30.318 28.738 0.115 0.000 1.263 198 Q HN 0.237 nan 8.270 nan 0.000 0.440 199 P HA 0.162 nan 4.420 nan 0.000 0.271 199 P C -1.222 175.695 177.300 -0.637 0.000 1.220 199 P CA -0.045 62.882 63.100 -0.289 0.000 0.768 199 P CB 0.597 32.168 31.700 -0.216 0.000 0.848 200 A N 2.433 124.757 122.820 -0.827 0.000 2.276 200 A HA 0.421 4.742 4.320 0.002 0.000 0.316 200 A C 1.225 178.150 177.584 -1.099 0.000 1.229 200 A CA -0.173 50.902 52.037 -1.603 0.000 0.851 200 A CB 0.874 19.253 19.000 -1.035 0.000 1.165 200 A HN 0.425 nan 8.150 nan 0.000 0.513 201 S N 1.261 116.169 115.700 -1.320 0.000 2.483 201 S HA 0.237 4.708 4.470 0.002 0.000 0.221 201 S C 0.089 174.578 174.600 -0.186 0.000 1.030 201 S CA 0.920 58.805 58.200 -0.525 0.000 0.925 201 S CB -0.059 62.936 63.200 -0.341 0.000 0.795 201 S HN 0.848 nan 8.310 nan 0.000 0.511 202 W N 0.510 121.798 121.300 -0.020 0.000 3.038 202 W HA 0.809 5.470 4.660 0.002 0.000 0.347 202 W C -1.027 175.532 176.519 0.067 0.000 1.219 202 W CA -0.981 56.378 57.345 0.024 0.000 1.142 202 W CB 0.392 29.873 29.460 0.035 0.000 1.484 202 W HN -0.086 nan 8.180 nan 0.000 0.586 203 E N 2.156 122.571 120.200 0.358 0.000 2.291 203 E HA 0.461 4.812 4.350 0.002 0.000 0.276 203 E C -2.787 174.041 176.600 0.380 0.000 0.896 203 E CA -2.093 54.484 56.400 0.296 0.000 0.774 203 E CB 2.919 32.686 29.700 0.112 0.000 1.227 203 E HN 0.178 nan 8.360 nan 0.000 0.413 204 P HA 0.411 nan 4.420 nan 0.000 0.283 204 P C -1.292 176.187 177.300 0.299 0.000 1.271 204 P CA -0.655 62.646 63.100 0.335 0.000 0.841 204 P CB 1.220 33.032 31.700 0.187 0.000 1.122 205 R N 0.361 120.916 120.500 0.092 0.000 2.710 205 R HA 0.691 5.032 4.340 0.002 0.000 0.270 205 R C -1.621 174.469 176.300 -0.349 0.000 1.021 205 R CA -0.915 55.076 56.100 -0.181 0.000 0.889 205 R CB 0.994 30.931 30.300 -0.605 0.000 1.243 205 R HN 0.296 nan 8.270 nan 0.000 0.464 206 I N 2.265 122.553 120.570 -0.469 0.000 2.406 206 I HA 0.269 4.440 4.170 0.002 0.000 0.290 206 I C 0.031 175.892 176.117 -0.426 0.000 0.999 206 I CA -1.475 59.373 61.300 -0.752 0.000 1.124 206 I CB 2.211 39.338 38.000 -1.454 0.000 1.289 206 I HN 0.320 nan 8.210 nan 0.000 0.441 207 V N 5.827 125.536 119.914 -0.341 0.000 2.529 207 V HA 0.199 4.320 4.120 0.002 0.000 0.292 207 V C 1.293 177.369 176.094 -0.030 0.000 1.028 207 V CA 1.309 63.501 62.300 -0.179 0.000 1.074 207 V CB 0.377 32.109 31.823 -0.151 0.000 0.958 207 V HN 1.182 nan 8.190 nan 0.000 0.481 208 G N 4.289 113.087 108.800 -0.004 0.000 2.179 208 G HA2 -0.255 3.706 3.960 0.002 0.000 0.260 208 G HA3 -0.255 3.706 3.960 0.002 0.000 0.260 208 G C -0.210 174.736 174.900 0.077 0.000 0.977 208 G CA -0.172 44.947 45.100 0.031 0.000 0.641 208 G HN 0.480 nan 8.290 nan 0.000 0.533 209 F N 1.908 121.753 119.950 -0.174 0.000 2.450 209 F HA 0.639 5.167 4.527 0.002 0.000 0.332 209 F C 1.248 176.983 175.800 -0.108 0.000 1.093 209 F CA -0.330 57.577 58.000 -0.154 0.000 1.003 209 F CB 1.633 40.502 39.000 -0.218 0.000 1.151 209 F HN 0.211 nan 8.300 nan 0.000 0.474 210 T N -1.472 113.116 114.554 0.057 0.000 2.788 210 T HA 0.135 4.486 4.350 0.002 0.000 0.287 210 T C 0.836 175.610 174.700 0.123 0.000 1.007 210 T CA -0.667 61.469 62.100 0.060 0.000 1.005 210 T CB 0.780 69.667 68.868 0.032 0.000 1.012 210 T HN 0.464 nan 8.240 nan 0.000 0.530 211 D N -0.507 119.959 120.400 0.111 0.000 2.123 211 D HA -0.158 4.483 4.640 0.002 0.000 0.196 211 D C 1.738 178.136 176.300 0.163 0.000 0.992 211 D CA 1.368 55.444 54.000 0.126 0.000 0.833 211 D CB -0.526 40.338 40.800 0.106 0.000 0.954 211 D HN 0.767 nan 8.370 nan 0.000 0.455 212 H N 1.495 120.608 119.070 0.072 0.000 2.290 212 H HA -0.090 4.467 4.556 0.002 0.000 0.298 212 H C 1.698 177.087 175.328 0.101 0.000 1.087 212 H CA 1.703 57.795 56.048 0.073 0.000 1.291 212 H CB 0.198 29.983 29.762 0.040 0.000 1.369 212 H HN 0.238 nan 8.280 nan 0.000 0.492 213 E N -0.645 119.752 120.200 0.328 0.000 2.077 213 E HA -0.115 4.236 4.350 0.002 0.000 0.193 213 E C 2.249 179.053 176.600 0.341 0.000 0.989 213 E CA 1.569 58.144 56.400 0.291 0.000 0.800 213 E CB 0.039 29.810 29.700 0.118 0.000 0.746 213 E HN 0.443 nan 8.360 nan 0.000 0.452 214 T N 0.718 115.456 114.554 0.306 0.000 2.737 214 T HA -0.197 4.154 4.350 0.002 0.000 0.265 214 T C 1.905 176.802 174.700 0.327 0.000 1.038 214 T CA 1.352 63.605 62.100 0.255 0.000 1.144 214 T CB -0.140 68.832 68.868 0.174 0.000 0.866 214 T HN 0.195 nan 8.240 nan 0.000 0.434 215 Q N 0.582 120.528 119.800 0.243 0.000 2.084 215 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 215 Q C 2.416 178.509 176.000 0.155 0.000 0.978 215 Q CA 1.581 57.501 55.803 0.195 0.000 0.844 215 Q CB -0.291 28.502 28.738 0.091 0.000 0.898 215 Q HN 0.522 nan 8.270 nan 0.000 0.426 216 A N 0.152 123.033 122.820 0.102 0.000 1.898 216 A HA -0.170 4.151 4.320 0.002 0.000 0.216 216 A C 1.839 179.515 177.584 0.153 0.000 1.181 216 A CA 1.206 53.298 52.037 0.091 0.000 0.620 216 A CB -0.932 18.112 19.000 0.073 0.000 0.819 216 A HN 0.630 nan 8.150 nan 0.000 0.442 217 F N -0.348 119.641 119.950 0.064 0.000 2.075 217 F HA -0.149 4.379 4.527 0.002 0.000 0.297 217 F C 1.923 177.685 175.800 -0.063 0.000 1.113 217 F CA 1.698 59.686 58.000 -0.020 0.000 1.218 217 F CB -0.535 38.380 39.000 -0.141 0.000 0.984 217 F HN 0.224 nan 8.300 nan 0.000 0.472 218 F N 0.137 119.987 119.950 -0.166 0.000 2.186 218 F HA -0.185 4.343 4.527 0.002 0.000 0.299 218 F C 2.727 178.483 175.800 -0.074 0.000 1.090 218 F CA 1.348 59.161 58.000 -0.311 0.000 1.307 218 F CB -0.582 38.277 39.000 -0.235 0.000 1.019 218 F HN 0.053 nan 8.300 nan 0.000 0.489 219 Q N 0.962 120.870 119.800 0.179 0.000 2.050 219 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 219 Q C 2.103 178.167 176.000 0.106 0.000 0.980 219 Q CA 1.852 57.746 55.803 0.151 0.000 0.840 219 Q CB -0.307 28.496 28.738 0.108 0.000 0.898 219 Q HN 0.529 nan 8.270 nan 0.000 0.424 220 E N -0.317 119.904 120.200 0.035 0.000 2.072 220 E HA -0.162 4.189 4.350 0.002 0.000 0.190 220 E C 2.201 178.806 176.600 0.009 0.000 0.982 220 E CA 0.712 57.135 56.400 0.038 0.000 0.803 220 E CB -0.033 29.702 29.700 0.058 0.000 0.755 220 E HN 0.251 nan 8.360 nan 0.000 0.453 221 L N 0.614 121.734 121.223 -0.170 0.000 2.017 221 L HA -0.012 4.329 4.340 0.002 0.000 0.208 221 L C 2.229 179.196 176.870 0.161 0.000 1.073 221 L CA 2.409 57.171 54.840 -0.130 0.000 0.745 221 L CB -0.993 40.763 42.059 -0.504 0.000 0.894 221 L HN 0.176 nan 8.230 nan 0.000 0.432 222 G N -0.822 108.190 108.800 0.353 0.000 2.476 222 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 222 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 222 G C 1.604 176.600 174.900 0.160 0.000 1.164 222 G CA 1.018 46.343 45.100 0.375 0.000 0.768 222 G HN 0.671 nan 8.290 nan 0.000 0.560 223 A N -0.024 122.873 122.820 0.129 0.000 1.933 223 A HA 0.091 4.412 4.320 0.002 0.000 0.218 223 A C 2.178 179.797 177.584 0.058 0.000 1.175 223 A CA 1.499 53.576 52.037 0.068 0.000 0.628 223 A CB -0.499 18.550 19.000 0.082 0.000 0.814 223 A HN 0.356 nan 8.150 nan 0.000 0.444 224 F N 0.433 120.384 119.950 0.002 0.000 2.102 224 F HA -0.106 4.422 4.527 0.002 0.000 0.298 224 F C 1.945 177.747 175.800 0.003 0.000 1.105 224 F CA 1.694 59.694 58.000 0.001 0.000 1.239 224 F CB -0.165 38.800 39.000 -0.058 0.000 0.991 224 F HN 0.124 nan 8.300 nan 0.000 0.474 225 L N -0.267 120.991 121.223 0.059 0.000 2.275 225 L HA -0.174 4.168 4.340 0.002 0.000 0.215 225 L C 1.813 178.620 176.870 -0.105 0.000 1.119 225 L CA 1.190 55.990 54.840 -0.066 0.000 0.790 225 L CB -0.542 41.348 42.059 -0.281 0.000 0.919 225 L HN 0.061 nan 8.230 nan 0.000 0.443 226 K N -0.231 120.012 120.400 -0.263 0.000 2.444 226 K HA 0.058 4.379 4.320 0.002 0.000 0.193 226 K C 0.256 176.695 176.600 -0.269 0.000 1.024 226 K CA -0.076 55.776 56.287 -0.725 0.000 1.077 226 K CB 0.156 32.183 32.500 -0.787 0.000 0.833 226 K HN 0.378 nan 8.250 nan 0.000 0.517 227 Q N 1.620 121.360 119.800 -0.100 0.000 2.337 227 Q HA 0.003 4.344 4.340 0.002 0.000 0.270 227 Q C -1.612 174.379 176.000 -0.015 0.000 1.002 227 Q CA -1.398 54.359 55.803 -0.076 0.000 0.888 227 Q CB 0.538 29.160 28.738 -0.193 0.000 1.222 227 Q HN -0.009 nan 8.270 nan 0.000 0.400 228 P HA -0.256 nan 4.420 nan 0.000 0.218 228 P C 0.876 178.140 177.300 -0.061 0.000 1.146 228 P CA 1.339 64.465 63.100 0.044 0.000 0.813 228 P CB 0.141 31.860 31.700 0.031 0.000 0.778 229 R N -0.123 120.196 120.500 -0.301 0.000 2.096 229 R HA -0.154 4.187 4.340 0.002 0.000 0.235 229 R C 1.710 177.705 176.300 -0.507 0.000 1.127 229 R CA 1.563 57.363 56.100 -0.500 0.000 0.968 229 R CB -0.545 29.288 30.300 -0.778 0.000 0.861 229 R HN 0.225 nan 8.270 nan 0.000 0.440 230 Y N -2.667 117.658 120.300 0.043 0.000 2.444 230 Y HA 0.191 4.742 4.550 0.002 0.000 0.249 230 Y C -0.262 175.761 175.900 0.205 0.000 1.134 230 Y CA -0.760 57.377 58.100 0.062 0.000 1.261 230 Y CB 0.387 38.844 38.460 -0.005 0.000 1.143 230 Y HN -0.034 nan 8.280 nan 0.000 0.523 231 Y N 0.728 121.115 120.300 0.145 0.000 2.328 231 Y HA 0.398 4.949 4.550 0.002 0.000 0.336 231 Y C -1.409 174.578 175.900 0.144 0.000 0.960 231 Y CA -2.600 55.587 58.100 0.143 0.000 1.134 231 Y CB 0.605 39.134 38.460 0.115 0.000 1.166 231 Y HN 0.059 nan 8.280 nan 0.000 0.464 232 Y N 6.040 126.171 120.300 -0.282 0.000 2.335 232 Y HA 0.524 5.075 4.550 0.002 0.000 0.338 232 Y C -1.167 174.359 175.900 -0.623 0.000 0.977 232 Y CA -1.198 56.694 58.100 -0.347 0.000 1.114 232 Y CB 1.007 39.278 38.460 -0.317 0.000 1.182 232 Y HN 0.497 nan 8.280 nan 0.000 0.463 233 K N 5.584 125.332 120.400 -1.087 0.000 2.293 233 K HA 0.149 4.470 4.320 0.002 0.000 0.267 233 K C -1.506 174.231 176.600 -1.439 0.000 1.010 233 K CA -0.780 54.804 56.287 -1.172 0.000 0.875 233 K CB 1.039 33.059 32.500 -0.801 0.000 1.106 233 K HN 0.740 nan 8.250 nan 0.000 0.450 234 H N 2.733 120.921 119.070 -1.469 0.000 2.640 234 H HA 0.234 4.791 4.556 0.002 0.000 0.297 234 H C -1.196 173.418 175.328 -1.189 0.000 1.073 234 H CA -0.401 54.915 56.048 -1.220 0.000 1.305 234 H CB 0.090 29.228 29.762 -1.039 0.000 1.404 234 H HN 0.328 nan 8.280 nan 0.000 0.459 235 F N 4.757 124.173 119.950 -0.890 0.000 2.405 235 F HA 0.186 4.714 4.527 0.002 0.000 0.355 235 F C -0.239 175.207 175.800 -0.590 0.000 1.121 235 F CA -0.584 57.075 58.000 -0.568 0.000 1.112 235 F CB 0.537 39.325 39.000 -0.353 0.000 1.126 235 F HN 0.541 nan 8.300 nan 0.000 0.481 236 W N 2.913 124.148 121.300 -0.107 0.000 2.190 236 W HA 0.404 5.065 4.660 0.002 0.000 0.330 236 W C -0.023 176.448 176.519 -0.081 0.000 1.299 236 W CA -0.153 57.151 57.345 -0.068 0.000 1.215 236 W CB 0.495 29.899 29.460 -0.093 0.000 1.147 236 W HN 0.412 nan 8.180 nan 0.000 0.563 237 E N 1.147 121.478 120.200 0.218 0.000 2.367 237 E HA 0.102 4.453 4.350 0.002 0.000 0.273 237 E C -1.311 175.311 176.600 0.036 0.000 0.903 237 E CA -1.186 55.263 56.400 0.082 0.000 0.764 237 E CB 1.621 31.336 29.700 0.025 0.000 1.252 237 E HN 0.212 nan 8.360 nan 0.000 0.446 238 D N 0.599 120.975 120.400 -0.040 0.000 2.586 238 D HA 0.130 4.771 4.640 0.002 0.000 0.234 238 D C 1.105 177.337 176.300 -0.113 0.000 1.132 238 D CA 2.028 55.959 54.000 -0.114 0.000 0.860 238 D CB 0.490 41.244 40.800 -0.076 0.000 1.159 238 D HN 0.762 nan 8.370 nan 0.000 0.490 239 G N 2.212 110.861 108.800 -0.251 0.000 2.176 239 G HA2 -0.262 3.699 3.960 0.002 0.000 0.253 239 G HA3 -0.262 3.699 3.960 0.002 0.000 0.253 239 G C 0.008 174.874 174.900 -0.056 0.000 0.979 239 G CA -0.093 44.934 45.100 -0.121 0.000 0.641 239 G HN 0.539 nan 8.290 nan 0.000 0.530 240 D N 0.044 120.411 120.400 -0.056 0.000 2.382 240 D HA 0.513 5.154 4.640 0.002 0.000 0.245 240 D C 0.208 176.605 176.300 0.162 0.000 1.120 240 D CA 0.103 54.180 54.000 0.129 0.000 0.890 240 D CB 1.689 42.697 40.800 0.347 0.000 1.201 240 D HN 0.329 nan 8.370 nan 0.000 0.433 241 L N 3.073 124.410 121.223 0.190 0.000 2.356 241 L HA 0.443 4.785 4.340 0.002 0.000 0.277 241 L C -1.674 175.232 176.870 0.059 0.000 0.996 241 L CA -0.492 54.493 54.840 0.243 0.000 0.822 241 L CB 1.434 43.629 42.059 0.226 0.000 1.256 241 L HN 0.281 nan 8.230 nan 0.000 0.413 242 L N 6.463 127.739 121.223 0.088 0.000 2.325 242 L HA 0.581 4.922 4.340 0.002 0.000 0.281 242 L C -0.727 176.107 176.870 -0.060 0.000 1.004 242 L CA -0.343 54.446 54.840 -0.085 0.000 0.823 242 L CB 1.430 43.372 42.059 -0.194 0.000 1.236 242 L HN 0.705 nan 8.230 nan 0.000 0.415 246 N N 2.081 120.831 118.700 0.083 0.000 2.453 246 N HA -0.069 4.672 4.740 0.002 0.000 0.183 246 N C 1.230 176.828 175.510 0.146 0.000 1.041 246 N CA 1.261 54.380 53.050 0.115 0.000 0.900 246 N CB 0.258 38.810 38.487 0.109 0.000 0.961 246 N HN 0.283 nan 8.380 nan 0.000 0.443 247 R N -1.365 119.236 120.500 0.168 0.000 2.280 247 R HA 0.241 4.582 4.340 0.002 0.000 0.195 247 R C 1.477 177.871 176.300 0.157 0.000 0.935 247 R CA 0.292 56.472 56.100 0.134 0.000 1.033 247 R CB 0.268 30.623 30.300 0.092 0.000 0.964 247 R HN -0.019 nan 8.270 nan 0.000 0.489 248 R N 0.269 120.862 120.500 0.155 0.000 2.344 248 R HA 0.161 4.502 4.340 0.002 0.000 0.209 248 R C -0.232 175.905 176.300 -0.271 0.000 0.886 248 R CA 0.364 56.483 56.100 0.032 0.000 1.040 248 R CB 0.782 31.227 30.300 0.242 0.000 1.114 248 R HN 0.074 nan 8.270 nan 0.000 0.547 249 V N -0.804 119.089 119.914 -0.036 0.000 3.130 249 V HA 0.632 4.753 4.120 0.002 0.000 0.310 249 V C -0.176 176.022 176.094 0.173 0.000 1.158 249 V CA -1.328 60.955 62.300 -0.029 0.000 1.029 249 V CB 2.255 34.153 31.823 0.126 0.000 1.057 249 V HN 0.089 nan 8.190 nan 0.000 0.436 250 I N 0.586 121.257 120.570 0.168 0.000 2.910 250 I HA 0.831 5.002 4.170 0.002 0.000 0.310 250 I C -0.438 175.755 176.117 0.126 0.000 1.043 250 I CA -0.556 60.783 61.300 0.065 0.000 1.053 250 I CB 2.269 40.212 38.000 -0.095 0.000 1.242 250 I HN 1.118 nan 8.210 nan 0.000 0.452 251 H N 0.850 119.882 119.070 -0.063 0.000 2.960 251 H HA 0.654 5.211 4.556 0.002 0.000 0.338 251 H C -1.898 173.387 175.328 -0.071 0.000 1.261 251 H CA -0.789 55.239 56.048 -0.033 0.000 1.136 251 H CB 2.371 32.053 29.762 -0.133 0.000 1.875 251 H HN 0.866 nan 8.280 nan 0.000 0.550 252 E N 1.115 121.321 120.200 0.011 0.000 2.366 252 E HA 0.350 4.701 4.350 0.002 0.000 0.278 252 E C -1.361 175.248 176.600 0.015 0.000 0.923 252 E CA -0.881 55.470 56.400 -0.083 0.000 0.761 252 E CB 3.277 32.696 29.700 -0.469 0.000 1.231 252 E HN 0.659 nan 8.360 nan 0.000 0.443 253 R N 2.900 123.440 120.500 0.068 0.000 2.393 253 R HA 0.272 4.613 4.340 0.002 0.000 0.310 253 R C -0.617 175.693 176.300 0.016 0.000 0.968 253 R CA -0.398 55.747 56.100 0.076 0.000 0.867 253 R CB 1.178 31.578 30.300 0.168 0.000 1.124 253 R HN 0.532 nan 8.270 nan 0.000 0.450 254 E N 2.460 122.659 120.200 -0.001 0.000 2.319 254 E HA 0.028 4.379 4.350 0.002 0.000 0.268 254 E C -0.442 176.235 176.600 0.128 0.000 1.050 254 E CA -0.599 55.806 56.400 0.008 0.000 0.878 254 E CB 1.118 30.790 29.700 -0.046 0.000 1.066 254 E HN 0.616 nan 8.360 nan 0.000 0.406 255 E N 0.996 121.252 120.200 0.093 0.000 2.436 255 E HA -0.061 4.290 4.350 0.002 0.000 0.262 255 E C -0.389 176.342 176.600 0.219 0.000 1.063 255 E CA 0.279 56.734 56.400 0.093 0.000 0.944 255 E CB -0.073 29.639 29.700 0.019 0.000 0.950 255 E HN 0.545 nan 8.360 nan 0.000 0.444 256 F N -0.305 119.653 119.950 0.013 0.000 2.538 256 F HA 0.355 4.883 4.527 0.002 0.000 0.390 256 F C -0.343 175.464 175.800 0.012 0.000 1.448 256 F CA -0.919 57.093 58.000 0.020 0.000 1.115 256 F CB -0.209 38.804 39.000 0.022 0.000 1.268 256 F HN 0.478 nan 8.300 nan 0.000 0.515 257 N N 2.603 121.231 118.700 -0.119 0.000 3.050 257 N HA 0.002 4.743 4.740 0.002 0.000 0.289 257 N C -1.274 174.211 175.510 -0.041 0.000 1.209 257 N CA 0.258 53.222 53.050 -0.144 0.000 1.154 257 N CB 0.087 38.489 38.487 -0.140 0.000 1.444 257 N HN 0.488 nan 8.380 nan 0.000 0.529 258 D N 1.320 121.719 120.400 -0.002 0.000 2.890 258 D HA 0.110 4.751 4.640 0.002 0.000 0.233 258 D C -0.024 176.298 176.300 0.036 0.000 1.306 258 D CA -0.449 53.566 54.000 0.026 0.000 0.929 258 D CB 1.508 42.343 40.800 0.059 0.000 1.512 258 D HN 0.162 nan 8.370 nan 0.000 0.568 259 D N 1.852 122.263 120.400 0.018 0.000 2.310 259 D HA -0.100 4.541 4.640 0.002 0.000 0.212 259 D C 0.905 177.226 176.300 0.035 0.000 0.965 259 D CA 0.668 54.680 54.000 0.020 0.000 0.879 259 D CB 0.362 41.166 40.800 0.006 0.000 0.921 259 D HN 0.456 nan 8.370 nan 0.000 0.510 260 D N 0.244 120.667 120.400 0.039 0.000 2.269 260 D HA -0.006 4.635 4.640 0.002 0.000 0.208 260 D C 0.920 177.250 176.300 0.049 0.000 0.963 260 D CA 0.180 54.202 54.000 0.037 0.000 0.864 260 D CB 0.318 41.137 40.800 0.031 0.000 0.936 260 D HN 0.289 nan 8.370 nan 0.000 0.505 261 I N 1.380 121.998 120.570 0.080 0.000 2.556 261 I HA -0.023 4.148 4.170 0.002 0.000 0.284 261 I C -0.011 176.158 176.117 0.087 0.000 1.114 261 I CA -0.130 61.229 61.300 0.098 0.000 1.418 261 I CB 1.142 39.257 38.000 0.190 0.000 1.394 261 I HN -0.345 nan 8.210 nan 0.000 0.552 262 V N 7.833 127.764 119.914 0.028 0.000 2.357 262 V HA 0.431 4.552 4.120 0.002 0.000 0.284 262 V C 0.097 176.143 176.094 -0.081 0.000 1.018 262 V CA -0.607 61.690 62.300 -0.005 0.000 0.841 262 V CB 1.414 33.225 31.823 -0.021 0.000 0.991 262 V HN 0.678 nan 8.190 nan 0.000 0.437 263 R N 4.988 125.411 120.500 -0.129 0.000 2.545 263 R HA 0.509 4.850 4.340 0.002 0.000 0.289 263 R C -0.856 175.257 176.300 -0.313 0.000 1.327 263 R CA -0.578 55.325 56.100 -0.329 0.000 1.040 263 R CB 0.838 30.734 30.300 -0.673 0.000 1.176 263 R HN 0.719 nan 8.270 nan 0.000 0.518 264 R N 5.107 125.409 120.500 -0.330 0.000 2.409 264 R HA 0.458 4.799 4.340 0.002 0.000 0.313 264 R C -0.808 175.190 176.300 -0.502 0.000 0.953 264 R CA -0.626 55.287 56.100 -0.311 0.000 0.849 264 R CB 1.664 31.838 30.300 -0.209 0.000 1.171 264 R HN 0.317 nan 8.270 nan 0.000 0.458 265 L N 2.892 123.833 121.223 -0.470 0.000 2.354 265 L HA 0.558 4.899 4.340 0.002 0.000 0.269 265 L C -0.661 176.040 176.870 -0.282 0.000 1.005 265 L CA -1.133 53.365 54.840 -0.570 0.000 0.819 265 L CB 1.586 43.248 42.059 -0.661 0.000 1.311 265 L HN 0.500 nan 8.230 nan 0.000 0.423 266 Y N 1.222 121.368 120.300 -0.256 0.000 2.342 266 Y HA 0.528 5.079 4.550 0.002 0.000 0.334 266 Y C 0.115 176.001 175.900 -0.023 0.000 1.067 266 Y CA -0.939 57.074 58.100 -0.146 0.000 1.128 266 Y CB 1.978 40.285 38.460 -0.256 0.000 1.200 266 Y HN 0.407 nan 8.280 nan 0.000 0.464 267 R N 1.724 122.391 120.500 0.277 0.000 2.534 267 R HA 0.609 4.950 4.340 0.002 0.000 0.301 267 R C -0.927 175.429 176.300 0.095 0.000 0.961 267 R CA -0.542 55.678 56.100 0.201 0.000 0.871 267 R CB 1.765 32.093 30.300 0.047 0.000 1.170 267 R HN 0.956 nan 8.270 nan 0.000 0.446 268 G N 2.150 110.868 108.800 -0.137 0.000 2.524 268 G HA2 0.452 4.413 3.960 0.002 0.000 0.310 268 G HA3 0.452 4.413 3.960 0.002 0.000 0.310 268 G C -1.366 173.324 174.900 -0.350 0.000 1.279 268 G CA -0.362 44.165 45.100 -0.954 0.000 0.974 268 G HN 0.476 nan 8.290 nan 0.000 0.484 269 Q N 0.191 119.865 119.800 -0.210 0.000 2.274 269 Q HA 0.525 4.866 4.340 0.002 0.000 0.268 269 Q C -0.699 175.403 176.000 0.169 0.000 1.015 269 Q CA -0.705 55.145 55.803 0.079 0.000 0.775 269 Q CB 2.522 31.324 28.738 0.107 0.000 1.256 269 Q HN 0.758 nan 8.270 nan 0.000 0.442 270 T N -1.173 113.532 114.554 0.252 0.000 2.924 270 T HA 0.967 5.318 4.350 0.002 0.000 0.291 270 T C -0.675 174.151 174.700 0.211 0.000 1.045 270 T CA -0.821 61.434 62.100 0.259 0.000 1.015 270 T CB 2.112 71.189 68.868 0.348 0.000 1.103 270 T HN 0.592 nan 8.240 nan 0.000 0.496 271 A N 1.206 124.135 122.820 0.183 0.000 2.604 271 A HA 0.713 5.034 4.320 0.002 0.000 0.295 271 A C -1.750 175.914 177.584 0.132 0.000 1.067 271 A CA -0.881 51.248 52.037 0.154 0.000 0.683 271 A CB 1.525 20.606 19.000 0.135 0.000 1.281 271 A HN 0.786 nan 8.150 nan 0.000 0.407 272 D N -0.631 119.842 120.400 0.121 0.000 2.374 272 D HA 0.687 5.328 4.640 0.002 0.000 0.239 272 D C 0.534 176.887 176.300 0.087 0.000 0.991 272 D CA 0.479 54.536 54.000 0.096 0.000 0.960 272 D CB 1.857 42.711 40.800 0.090 0.000 1.284 272 D HN 0.933 nan 8.370 nan 0.000 0.512 273 I N 0.000 120.612 120.570 0.070 0.000 2.984 273 I HA 0.000 4.171 4.170 0.002 0.000 0.288 273 I CA 0.000 61.339 61.300 0.065 0.000 1.566 273 I CB 0.000 38.031 38.000 0.052 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494