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 2ff2_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMCTHCE DATA SEQUENCE LLRDGDGYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 K N 1.500 121.889 120.400 -0.018 0.000 2.118 3 K HA 0.622 4.942 4.320 0.000 0.000 0.254 3 K C -0.645 175.940 176.600 -0.025 0.000 0.961 3 K CA -0.912 55.363 56.287 -0.021 0.000 0.876 3 K CB 0.978 33.465 32.500 -0.022 0.000 1.077 3 K HN 0.501 nan 8.250 nan 0.000 0.440 4 N N 1.023 119.707 118.700 -0.027 0.000 2.513 4 N HA 0.189 4.929 4.740 0.000 0.000 0.268 4 N C -0.894 174.592 175.510 -0.040 0.000 1.180 4 N CA -0.277 52.752 53.050 -0.035 0.000 0.948 4 N CB 1.155 39.623 38.487 -0.031 0.000 1.083 4 N HN 0.375 nan 8.380 nan 0.000 0.455 5 V N 1.476 121.354 119.914 -0.060 0.000 2.888 5 V HA 0.416 4.536 4.120 0.000 0.000 0.309 5 V C -0.393 175.644 176.094 -0.095 0.000 1.114 5 V CA -0.844 61.420 62.300 -0.060 0.000 0.940 5 V CB 2.462 34.250 31.823 -0.059 0.000 1.021 5 V HN 0.275 nan 8.190 nan 0.000 0.426 6 V N 4.595 124.474 119.914 -0.059 0.000 2.540 6 V HA 0.514 4.634 4.120 0.000 0.000 0.302 6 V C -0.693 175.385 176.094 -0.026 0.000 1.035 6 V CA -0.645 61.619 62.300 -0.059 0.000 0.873 6 V CB 1.852 33.673 31.823 -0.003 0.000 0.992 6 V HN 0.677 nan 8.190 nan 0.000 0.428 7 L N 4.289 125.495 121.223 -0.028 0.000 2.264 7 L HA 0.607 4.947 4.340 0.000 0.000 0.289 7 L C -0.371 176.554 176.870 0.091 0.000 1.044 7 L CA 0.222 55.086 54.840 0.041 0.000 0.807 7 L CB 1.168 43.260 42.059 0.054 0.000 1.192 7 L HN 0.684 nan 8.230 nan 0.000 0.425 8 D N 3.952 124.393 120.400 0.068 0.000 2.473 8 D HA 0.276 4.916 4.640 0.000 0.000 0.226 8 D C -0.671 175.639 176.300 0.017 0.000 1.089 8 D CA -0.097 53.915 54.000 0.020 0.000 0.883 8 D CB 0.195 41.013 40.800 0.030 0.000 1.029 8 D HN 0.762 nan 8.370 nan 0.000 0.517 9 H N -0.246 118.788 119.070 -0.060 0.000 2.812 9 H HA 0.619 5.175 4.556 0.000 0.000 0.355 9 H C -0.704 174.518 175.328 -0.178 0.000 1.207 9 H CA -0.876 55.095 56.048 -0.129 0.000 1.217 9 H CB 1.186 30.845 29.762 -0.171 0.000 1.874 9 H HN 0.004 nan 8.280 nan 0.000 0.581 10 D N -0.287 120.031 120.400 -0.137 0.000 2.891 10 D HA 0.164 4.804 4.640 0.000 0.000 0.332 10 D C 0.855 177.035 176.300 -0.199 0.000 1.369 10 D CA -0.158 53.684 54.000 -0.262 0.000 0.827 10 D CB -0.398 40.149 40.800 -0.422 0.000 1.141 10 D HN 1.179 nan 8.370 nan 0.000 0.464 11 G N 0.919 109.722 108.800 0.005 0.000 2.422 11 G HA2 -0.380 3.580 3.960 0.000 0.000 0.301 11 G HA3 -0.380 3.580 3.960 0.000 0.000 0.301 11 G C 0.140 174.826 174.900 -0.357 0.000 0.981 11 G CA 0.682 45.574 45.100 -0.347 0.000 0.994 11 G HN 0.600 nan 8.290 nan 0.000 0.514 12 N N -1.580 116.906 118.700 -0.356 0.000 2.604 12 N HA 0.613 5.354 4.740 0.000 0.000 0.297 12 N C 1.691 177.195 175.510 -0.010 0.000 1.266 12 N CA -1.006 51.983 53.050 -0.102 0.000 0.961 12 N CB 0.334 38.789 38.487 -0.053 0.000 1.166 12 N HN -0.138 nan 8.380 nan 0.000 0.601 13 L N 0.564 121.917 121.223 0.218 0.000 2.042 13 L HA -0.157 4.183 4.340 0.000 0.000 0.210 13 L C 1.716 178.763 176.870 0.294 0.000 1.076 13 L CA 1.713 56.719 54.840 0.276 0.000 0.749 13 L CB -1.672 40.535 42.059 0.246 0.000 0.893 13 L HN 0.767 nan 8.230 nan 0.000 0.432 14 D N -1.298 119.402 120.400 0.500 0.000 2.224 14 D HA -0.187 4.454 4.640 0.000 0.000 0.205 14 D C 1.437 177.825 176.300 0.147 0.000 0.965 14 D CA 0.785 55.084 54.000 0.498 0.000 0.852 14 D CB -0.405 40.825 40.800 0.717 0.000 0.947 14 D HN 0.362 nan 8.370 nan 0.000 0.494 15 D N -0.040 120.332 120.400 -0.046 0.000 2.117 15 D HA -0.111 4.529 4.640 0.000 0.000 0.197 15 D C 1.904 177.957 176.300 -0.412 0.000 0.987 15 D CA 0.834 54.661 54.000 -0.288 0.000 0.829 15 D CB -0.290 40.198 40.800 -0.520 0.000 0.961 15 D HN 0.324 nan 8.370 nan 0.000 0.460 16 F N 0.844 120.698 119.950 -0.159 0.000 2.259 16 F HA -0.110 4.417 4.527 0.000 0.000 0.298 16 F C 2.535 178.203 175.800 -0.219 0.000 1.088 16 F CA 0.062 57.929 58.000 -0.221 0.000 1.358 16 F CB -0.117 38.766 39.000 -0.195 0.000 1.040 16 F HN -0.205 nan 8.300 nan 0.000 0.505 17 V N 0.075 119.928 119.914 -0.102 0.000 2.427 17 V HA -0.299 3.821 4.120 0.000 0.000 0.248 17 V C 2.544 178.573 176.094 -0.108 0.000 1.051 17 V CA 1.727 63.870 62.300 -0.262 0.000 1.048 17 V CB -1.140 30.326 31.823 -0.594 0.000 0.666 17 V HN 0.358 nan 8.190 nan 0.000 0.456 18 A N -0.374 122.421 122.820 -0.041 0.000 1.902 18 A HA -0.288 4.033 4.320 0.000 0.000 0.217 18 A C 2.288 179.852 177.584 -0.033 0.000 1.181 18 A CA 2.393 54.425 52.037 -0.008 0.000 0.623 18 A CB -0.524 18.473 19.000 -0.007 0.000 0.818 18 A HN 0.523 nan 8.150 nan 0.000 0.443 19 M N -0.332 119.233 119.600 -0.058 0.000 2.080 19 M HA -0.143 4.337 4.480 0.000 0.000 0.260 19 M C 1.951 178.238 176.300 -0.021 0.000 1.068 19 M CA 2.108 57.387 55.300 -0.036 0.000 1.109 19 M CB -0.260 32.339 32.600 -0.003 0.000 1.342 19 M HN 0.201 nan 8.290 nan 0.000 0.405 20 V N 1.092 120.984 119.914 -0.037 0.000 2.332 20 V HA -0.304 3.817 4.120 0.000 0.000 0.248 20 V C 2.409 178.478 176.094 -0.043 0.000 1.055 20 V CA 1.775 64.044 62.300 -0.051 0.000 1.038 20 V CB -0.711 31.053 31.823 -0.099 0.000 0.651 20 V HN 0.535 nan 8.190 nan 0.000 0.450 21 L N -0.861 120.341 121.223 -0.036 0.000 1.989 21 L HA -0.221 4.119 4.340 0.000 0.000 0.211 21 L C 2.407 179.268 176.870 -0.015 0.000 1.071 21 L CA 1.761 56.591 54.840 -0.016 0.000 0.749 21 L CB -0.499 41.576 42.059 0.025 0.000 0.890 21 L HN 0.297 nan 8.230 nan 0.000 0.431 22 L N -0.757 120.456 121.223 -0.016 0.000 2.046 22 L HA -0.197 4.144 4.340 0.000 0.000 0.208 22 L C 2.797 179.649 176.870 -0.031 0.000 1.077 22 L CA 1.204 56.029 54.840 -0.026 0.000 0.747 22 L CB -0.764 41.270 42.059 -0.040 0.000 0.896 22 L HN 0.251 nan 8.230 nan 0.000 0.432 23 A N 0.068 122.875 122.820 -0.022 0.000 1.929 23 A HA -0.162 4.158 4.320 0.000 0.000 0.216 23 A C 2.506 180.093 177.584 0.005 0.000 1.176 23 A CA 1.679 53.718 52.037 0.003 0.000 0.628 23 A CB -0.565 18.460 19.000 0.042 0.000 0.816 23 A HN 0.501 nan 8.150 nan 0.000 0.444 24 S N -0.059 115.634 115.700 -0.012 0.000 2.453 24 S HA -0.018 4.452 4.470 0.000 0.000 0.231 24 S C 0.788 175.374 174.600 -0.024 0.000 1.005 24 S CA 0.481 58.669 58.200 -0.020 0.000 0.949 24 S CB -0.413 62.762 63.200 -0.041 0.000 0.774 24 S HN 0.502 nan 8.310 nan 0.000 0.510 25 N N 2.938 121.624 118.700 -0.022 0.000 3.331 25 N HA 0.105 4.845 4.740 0.000 0.000 0.303 25 N C 0.876 176.378 175.510 -0.013 0.000 1.326 25 N CA 0.624 53.661 53.050 -0.021 0.000 1.207 25 N CB 0.728 39.203 38.487 -0.020 0.000 1.477 25 N HN 0.670 nan 8.380 nan 0.000 0.541 26 T N -2.709 111.840 114.554 -0.008 0.000 2.897 26 T HA -0.205 4.145 4.350 0.000 0.000 0.271 26 T C 1.793 176.491 174.700 -0.002 0.000 1.084 26 T CA 1.810 63.910 62.100 -0.000 0.000 1.123 26 T CB -0.092 68.781 68.868 0.008 0.000 0.865 26 T HN 0.457 nan 8.240 nan 0.000 0.496 27 E N 1.537 121.734 120.200 -0.005 0.000 2.158 27 E HA 0.051 4.401 4.350 0.000 0.000 0.191 27 E C 2.053 178.650 176.600 -0.006 0.000 0.982 27 E CA 1.092 57.489 56.400 -0.004 0.000 0.823 27 E CB -0.457 29.240 29.700 -0.004 0.000 0.766 27 E HN 0.567 nan 8.360 nan 0.000 0.468 28 K N -1.366 119.029 120.400 -0.008 0.000 2.335 28 K HA 0.281 4.601 4.320 0.000 0.000 0.195 28 K C -0.184 176.407 176.600 -0.016 0.000 1.058 28 K CA 0.222 56.502 56.287 -0.011 0.000 0.988 28 K CB 1.456 33.951 32.500 -0.008 0.000 0.880 28 K HN 0.251 nan 8.250 nan 0.000 0.513 29 V N 1.317 121.221 119.914 -0.017 0.000 2.588 29 V HA 0.425 4.545 4.120 0.000 0.000 0.304 29 V C -1.084 174.994 176.094 -0.028 0.000 1.042 29 V CA -1.074 61.211 62.300 -0.025 0.000 0.877 29 V CB 1.844 33.648 31.823 -0.031 0.000 0.996 29 V HN -0.046 nan 8.190 nan 0.000 0.425 30 R N 4.269 124.748 120.500 -0.035 0.000 2.287 30 R HA 0.463 4.803 4.340 0.000 0.000 0.316 30 R C -1.245 175.010 176.300 -0.075 0.000 1.050 30 R CA -0.685 55.395 56.100 -0.033 0.000 0.983 30 R CB 0.536 30.825 30.300 -0.017 0.000 1.140 30 R HN 0.562 nan 8.270 nan 0.000 0.528 31 L N 6.843 127.993 121.223 -0.122 0.000 2.433 31 L HA 0.231 4.571 4.340 0.000 0.000 0.284 31 L C 0.816 177.488 176.870 -0.330 0.000 1.120 31 L CA 0.307 54.973 54.840 -0.291 0.000 0.879 31 L CB 0.229 42.034 42.059 -0.422 0.000 1.232 31 L HN 0.828 nan 8.230 nan 0.000 0.454 32 I N 1.402 121.829 120.570 -0.239 0.000 3.883 32 I HA 0.601 4.771 4.170 0.000 0.000 0.326 32 I C 0.672 176.747 176.117 -0.070 0.000 1.283 32 I CA 0.147 61.388 61.300 -0.099 0.000 1.161 32 I CB -0.191 37.786 38.000 -0.038 0.000 1.012 32 I HN 0.578 nan 8.210 nan 0.000 0.421 33 G N 0.760 109.381 108.800 -0.298 0.000 2.325 33 G HA2 0.624 4.584 3.960 0.000 0.000 0.297 33 G HA3 0.624 4.584 3.960 0.000 0.000 0.297 33 G C -2.036 172.815 174.900 -0.082 0.000 1.448 33 G CA -0.167 44.922 45.100 -0.020 0.000 0.838 33 G HN 0.523 nan 8.290 nan 0.000 0.579 34 A N -0.413 122.527 122.820 0.199 0.000 2.594 34 A HA 0.967 5.287 4.320 0.000 0.000 0.295 34 A C -0.910 176.787 177.584 0.188 0.000 1.071 34 A CA -0.248 51.908 52.037 0.199 0.000 0.685 34 A CB 1.454 20.673 19.000 0.364 0.000 1.285 34 A HN 2.190 nan 8.150 nan 0.000 0.405 35 L N -0.987 120.284 121.223 0.080 0.000 2.409 35 L HA 0.942 5.282 4.340 0.000 0.000 0.262 35 L C -0.632 176.098 176.870 -0.234 0.000 0.992 35 L CA -0.764 54.080 54.840 0.007 0.000 0.817 35 L CB 1.647 43.699 42.059 -0.013 0.000 1.350 35 L HN 0.806 nan 8.230 nan 0.000 0.411 36 C N 1.175 120.352 119.300 -0.206 0.000 2.408 36 C HA 0.833 5.293 4.460 0.000 0.000 0.321 36 C C 0.201 175.072 174.990 -0.199 0.000 1.245 36 C CA 0.220 58.993 59.018 -0.408 0.000 1.523 36 C CB 1.444 29.086 27.740 -0.163 0.000 2.178 36 C HN 0.967 nan 8.230 nan 0.000 0.488 37 T N 3.483 117.886 114.554 -0.252 0.000 2.859 37 T HA 0.209 4.559 4.350 0.000 0.000 0.281 37 T C 0.065 174.653 174.700 -0.187 0.000 1.005 37 T CA -0.034 61.949 62.100 -0.195 0.000 1.025 37 T CB 1.329 70.037 68.868 -0.268 0.000 0.977 37 T HN 0.735 nan 8.240 nan 0.000 0.458 38 D N 1.627 121.993 120.400 -0.057 0.000 2.826 38 D HA 0.276 4.916 4.640 0.000 0.000 0.247 38 D C 0.996 177.323 176.300 0.045 0.000 1.238 38 D CA -0.090 53.940 54.000 0.051 0.000 0.894 38 D CB -0.343 40.562 40.800 0.174 0.000 1.100 38 D HN 0.587 nan 8.370 nan 0.000 0.453 39 A N -0.015 122.607 122.820 -0.328 0.000 2.265 39 A HA 0.070 4.390 4.320 0.000 0.000 0.226 39 A C 1.587 178.895 177.584 -0.461 0.000 1.937 39 A CA -0.009 51.681 52.037 -0.577 0.000 0.771 39 A CB -0.199 17.904 19.000 -1.495 0.000 1.421 39 A HN 0.191 nan 8.150 nan 0.000 0.570 40 D N -0.264 119.577 120.400 -0.931 0.000 2.344 40 D HA 0.199 4.839 4.640 0.000 0.000 0.242 40 D C 0.055 176.053 176.300 -0.505 0.000 1.159 40 D CA 0.578 53.946 54.000 -1.054 0.000 0.859 40 D CB -0.516 39.488 40.800 -1.326 0.000 0.925 40 D HN 0.595 nan 8.370 nan 0.000 0.510 41 C N -2.728 116.336 119.300 -0.394 0.000 3.272 41 C HA 0.576 5.036 4.460 0.000 0.000 0.363 41 C C -0.992 173.808 174.990 -0.318 0.000 1.514 41 C CA -1.435 57.366 59.018 -0.361 0.000 1.185 41 C CB 0.366 28.023 27.740 -0.138 0.000 1.716 41 C HN -0.010 nan 8.230 nan 0.000 0.440 42 F N 1.211 121.209 119.950 0.079 0.000 2.361 42 F HA 0.455 4.982 4.527 0.000 0.000 0.364 42 F C 1.448 177.308 175.800 0.100 0.000 1.120 42 F CA -0.327 57.727 58.000 0.088 0.000 1.102 42 F CB 1.710 40.765 39.000 0.092 0.000 1.183 42 F HN 0.669 nan 8.300 nan 0.000 0.476 43 V N 3.312 123.365 119.914 0.231 0.000 2.311 43 V HA -0.318 3.802 4.120 0.000 0.000 0.256 43 V C 2.210 178.444 176.094 0.234 0.000 1.077 43 V CA 2.280 64.684 62.300 0.174 0.000 1.067 43 V CB -0.119 31.767 31.823 0.104 0.000 0.659 43 V HN 0.761 nan 8.190 nan 0.000 0.451 44 E N 0.038 120.373 120.200 0.225 0.000 2.085 44 E HA -0.185 4.165 4.350 0.000 0.000 0.194 44 E C 2.062 178.865 176.600 0.338 0.000 0.994 44 E CA 1.564 58.117 56.400 0.255 0.000 0.801 44 E CB -0.498 29.311 29.700 0.181 0.000 0.743 44 E HN 0.712 nan 8.360 nan 0.000 0.453 45 N N 0.105 118.986 118.700 0.302 0.000 2.106 45 N HA -0.115 4.626 4.740 0.000 0.000 0.188 45 N C 1.957 177.636 175.510 0.282 0.000 1.029 45 N CA 1.375 54.587 53.050 0.271 0.000 0.848 45 N CB -0.762 37.892 38.487 0.279 0.000 1.007 45 N HN 0.232 nan 8.380 nan 0.000 0.423 46 G N 0.514 109.514 108.800 0.333 0.000 2.422 46 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 46 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 46 G C 1.407 176.579 174.900 0.453 0.000 1.146 46 G CA 0.334 45.710 45.100 0.461 0.000 0.769 46 G HN 0.274 nan 8.290 nan 0.000 0.547 47 F N 2.302 122.393 119.950 0.234 0.000 2.069 47 F HA -0.110 4.417 4.527 0.000 0.000 0.298 47 F C 2.421 178.340 175.800 0.198 0.000 1.113 47 F CA 1.882 60.020 58.000 0.231 0.000 1.214 47 F CB -0.276 38.864 39.000 0.233 0.000 0.978 47 F HN 0.058 nan 8.300 nan 0.000 0.474 48 N N 0.378 119.202 118.700 0.207 0.000 2.166 48 N HA -0.138 4.603 4.740 0.000 0.000 0.186 48 N C 2.058 177.367 175.510 -0.336 0.000 1.019 48 N CA 1.574 54.640 53.050 0.028 0.000 0.856 48 N CB -0.540 38.105 38.487 0.263 0.000 0.993 48 N HN 0.267 nan 8.380 nan 0.000 0.426 49 V N 1.214 120.984 119.914 -0.239 0.000 2.307 49 V HA -0.183 3.937 4.120 0.000 0.000 0.245 49 V C 2.218 177.962 176.094 -0.584 0.000 1.045 49 V CA 1.683 63.682 62.300 -0.502 0.000 1.024 49 V CB -0.941 30.427 31.823 -0.757 0.000 0.651 49 V HN 0.320 nan 8.190 nan 0.000 0.449 50 T N 0.515 114.897 114.554 -0.286 0.000 2.635 50 T HA -0.189 4.161 4.350 0.000 0.000 0.267 50 T C 1.923 176.301 174.700 -0.536 0.000 1.040 50 T CA 1.806 63.821 62.100 -0.142 0.000 1.156 50 T CB -0.831 68.124 68.868 0.145 0.000 0.863 50 T HN 0.617 nan 8.240 nan 0.000 0.430 51 G N 1.536 109.692 108.800 -1.073 0.000 2.446 51 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 51 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 51 G C 1.616 175.651 174.900 -1.443 0.000 1.168 51 G CA 0.826 44.714 45.100 -2.022 0.000 0.771 51 G HN 0.447 nan 8.290 nan 0.000 0.551 52 K N -0.154 119.549 120.400 -1.161 0.000 2.057 52 K HA 0.059 4.379 4.320 0.000 0.000 0.207 52 K C 2.450 178.801 176.600 -0.414 0.000 1.049 52 K CA 0.875 56.779 56.287 -0.639 0.000 0.931 52 K CB -0.213 32.020 32.500 -0.444 0.000 0.714 52 K HN 0.336 nan 8.250 nan 0.000 0.440 53 I N 1.018 121.340 120.570 -0.413 0.000 2.252 53 I HA -0.284 3.886 4.170 0.000 0.000 0.245 53 I C 2.655 178.657 176.117 -0.192 0.000 1.102 53 I CA 1.049 62.187 61.300 -0.270 0.000 1.385 53 I CB -0.170 37.678 38.000 -0.254 0.000 1.064 53 I HN 0.242 nan 8.210 nan 0.000 0.414 54 M N 0.216 119.670 119.600 -0.244 0.000 2.080 54 M HA -0.272 4.208 4.480 0.000 0.000 0.260 54 M C 2.511 178.732 176.300 -0.132 0.000 1.068 54 M CA 2.058 57.246 55.300 -0.186 0.000 1.109 54 M CB -0.219 32.131 32.600 -0.418 0.000 1.342 54 M HN 0.350 nan 8.290 nan 0.000 0.405 55 C N 0.308 119.503 119.300 -0.176 0.000 2.446 55 C HA -0.122 4.339 4.460 0.000 0.000 0.277 55 C C 2.651 177.643 174.990 0.004 0.000 1.275 55 C CA 0.918 59.911 59.018 -0.041 0.000 1.727 55 C CB -1.259 26.469 27.740 -0.020 0.000 2.010 55 C HN 0.731 nan 8.230 nan 0.000 0.486 56 L N 0.202 121.392 121.223 -0.056 0.000 2.042 56 L HA -0.211 4.129 4.340 0.000 0.000 0.210 56 L C 2.423 179.286 176.870 -0.012 0.000 1.076 56 L CA 1.874 56.690 54.840 -0.041 0.000 0.749 56 L CB -0.297 41.716 42.059 -0.076 0.000 0.893 56 L HN 0.337 nan 8.230 nan 0.000 0.432 57 M N -1.578 118.020 119.600 -0.003 0.000 2.254 57 M HA -0.172 4.308 4.480 0.000 0.000 0.265 57 M C 2.163 178.500 176.300 0.060 0.000 1.066 57 M CA 1.238 56.553 55.300 0.024 0.000 1.123 57 M CB -0.436 32.183 32.600 0.032 0.000 1.388 57 M HN 0.382 nan 8.290 nan 0.000 0.425 58 H N 1.029 120.089 119.070 -0.016 0.000 2.326 58 H HA -0.062 4.494 4.556 0.000 0.000 0.301 58 H C 1.711 177.039 175.328 -0.000 0.000 1.081 58 H CA 1.814 57.861 56.048 -0.003 0.000 1.334 58 H CB 0.022 29.775 29.762 -0.014 0.000 1.385 58 H HN 0.249 nan 8.280 nan 0.000 0.504 59 N N 0.074 118.740 118.700 -0.055 0.000 2.331 59 N HA -0.089 4.652 4.740 0.000 0.000 0.180 59 N C 0.876 176.334 175.510 -0.087 0.000 1.019 59 N CA 1.145 54.131 53.050 -0.106 0.000 0.881 59 N CB -0.120 38.353 38.487 -0.025 0.000 0.972 59 N HN 0.520 nan 8.380 nan 0.000 0.435 60 N N -0.206 118.465 118.700 -0.050 0.000 2.282 60 N HA 0.149 4.889 4.740 0.000 0.000 0.185 60 N C 1.075 176.572 175.510 -0.022 0.000 1.099 60 N CA 0.277 53.309 53.050 -0.029 0.000 0.878 60 N CB 0.328 38.810 38.487 -0.008 0.000 0.993 60 N HN 0.291 nan 8.380 nan 0.000 0.481 61 M N -3.003 116.580 119.600 -0.029 0.000 2.449 61 M HA 0.403 4.883 4.480 0.000 0.000 0.410 61 M C -0.736 175.549 176.300 -0.024 0.000 1.079 61 M CA -0.213 55.078 55.300 -0.015 0.000 0.922 61 M CB -0.039 32.565 32.600 0.007 0.000 1.676 61 M HN -0.123 nan 8.290 nan 0.000 0.572 62 N N 0.866 119.517 118.700 -0.082 0.000 2.800 62 N HA -0.177 4.563 4.740 0.000 0.000 0.250 62 N C -0.249 175.290 175.510 0.048 0.000 1.078 62 N CA 0.404 53.393 53.050 -0.102 0.000 0.804 62 N CB -1.362 37.093 38.487 -0.053 0.000 1.135 62 N HN 0.477 nan 8.380 nan 0.000 0.565 63 L N 1.772 123.061 121.223 0.109 0.000 2.628 63 L HA 0.144 4.484 4.340 0.000 0.000 0.274 63 L C -1.963 175.101 176.870 0.322 0.000 1.209 63 L CA -0.544 54.408 54.840 0.187 0.000 0.930 63 L CB 0.226 42.392 42.059 0.177 0.000 1.183 63 L HN -0.094 nan 8.230 nan 0.000 0.492 64 P HA 0.074 nan 4.420 nan 0.000 0.268 64 P C -0.570 176.830 177.300 0.166 0.000 1.204 64 P CA -0.043 63.181 63.100 0.208 0.000 0.768 64 P CB 0.445 32.239 31.700 0.156 0.000 0.842 65 L N 4.243 125.435 121.223 -0.053 0.000 2.461 65 L HA 0.306 4.646 4.340 0.000 0.000 0.272 65 L C 0.513 177.389 176.870 0.009 0.000 1.197 65 L CA 0.226 54.952 54.840 -0.190 0.000 0.836 65 L CB -0.308 41.553 42.059 -0.330 0.000 1.105 65 L HN 0.426 nan 8.230 nan 0.000 0.477 66 F N 0.956 120.909 119.950 0.003 0.000 2.664 66 F HA 0.748 5.275 4.527 0.000 0.000 0.317 66 F C -2.825 173.016 175.800 0.069 0.000 1.108 66 F CA -2.816 55.200 58.000 0.027 0.000 0.957 66 F CB 0.482 39.492 39.000 0.017 0.000 1.365 66 F HN 0.142 nan 8.300 nan 0.000 0.475 67 P HA 0.422 nan 4.420 nan 0.000 0.280 67 P C -0.943 176.538 177.300 0.301 0.000 1.244 67 P CA 0.121 63.341 63.100 0.201 0.000 0.784 67 P CB 1.759 33.370 31.700 -0.148 0.000 0.913 68 I N 2.074 122.861 120.570 0.362 0.000 2.406 68 I HA 0.563 4.733 4.170 0.000 0.000 0.290 68 I C 0.646 177.107 176.117 0.573 0.000 0.999 68 I CA -0.449 61.095 61.300 0.406 0.000 1.124 68 I CB 2.201 40.367 38.000 0.277 0.000 1.289 68 I HN 0.377 nan 8.210 nan 0.000 0.441 69 G N 4.761 113.807 108.800 0.410 0.000 2.571 69 G HA2 0.528 4.488 3.960 0.000 0.000 0.304 69 G HA3 0.528 4.488 3.960 0.000 0.000 0.304 69 G C -1.173 173.857 174.900 0.216 0.000 1.314 69 G CA -0.711 44.602 45.100 0.354 0.000 0.975 69 G HN 0.449 nan 8.290 nan 0.000 0.485 70 K N 1.183 121.639 120.400 0.093 0.000 2.248 70 K HA 0.376 4.697 4.320 0.000 0.000 0.281 70 K C 0.369 176.946 176.600 -0.039 0.000 1.054 70 K CA -0.249 56.038 56.287 0.001 0.000 0.903 70 K CB 1.598 34.017 32.500 -0.135 0.000 1.077 70 K HN 0.435 nan 8.250 nan 0.000 0.474 71 S N 1.772 117.440 115.700 -0.054 0.000 2.576 71 S HA 0.200 4.670 4.470 0.000 0.000 0.276 71 S C 0.897 175.453 174.600 -0.074 0.000 1.339 71 S CA -0.369 57.773 58.200 -0.096 0.000 1.039 71 S CB 1.026 64.168 63.200 -0.097 0.000 0.902 71 S HN 0.683 nan 8.310 nan 0.000 0.516 72 A N 3.731 126.478 122.820 -0.120 0.000 2.275 72 A HA 0.580 4.900 4.320 0.000 0.000 0.212 72 A C 1.088 178.663 177.584 -0.014 0.000 1.201 72 A CA 0.368 52.362 52.037 -0.072 0.000 0.843 72 A CB -0.819 18.114 19.000 -0.110 0.000 0.873 72 A HN 1.238 nan 8.150 nan 0.000 0.492 73 A N 0.935 123.759 122.820 0.007 0.000 2.561 73 A HA 0.441 4.761 4.320 0.000 0.000 0.234 73 A C 0.824 178.556 177.584 0.245 0.000 1.055 73 A CA 0.911 53.025 52.037 0.128 0.000 0.756 73 A CB -0.355 18.777 19.000 0.219 0.000 0.986 73 A HN 0.788 nan 8.150 nan 0.000 0.505 74 T N -0.348 114.290 114.554 0.140 0.000 2.932 74 T HA 0.744 5.094 4.350 0.000 0.000 0.289 74 T C 0.062 174.548 174.700 -0.357 0.000 1.039 74 T CA -0.166 61.960 62.100 0.043 0.000 1.024 74 T CB 1.607 70.466 68.868 -0.015 0.000 1.090 74 T HN 1.529 nan 8.240 nan 0.000 0.496 75 A N 1.252 123.698 122.820 -0.624 0.000 2.351 75 A HA 0.578 4.898 4.320 0.000 0.000 0.257 75 A C 1.131 178.242 177.584 -0.789 0.000 1.087 75 A CA -0.659 50.544 52.037 -1.389 0.000 0.798 75 A CB 0.201 18.577 19.000 -1.039 0.000 1.033 75 A HN 0.818 nan 8.150 nan 0.000 0.488 76 V N 1.303 120.716 119.914 -0.835 0.000 2.581 76 V HA 0.065 4.186 4.120 0.000 0.000 0.240 76 V C 0.306 176.112 176.094 -0.479 0.000 1.054 76 V CA 1.009 63.013 62.300 -0.493 0.000 1.076 76 V CB -0.302 31.275 31.823 -0.409 0.000 0.748 76 V HN 0.814 nan 8.190 nan 0.000 0.474 77 N N 1.251 119.585 118.700 -0.609 0.000 2.576 77 N HA 0.333 5.073 4.740 0.000 0.000 0.269 77 N C -2.983 172.406 175.510 -0.202 0.000 1.058 77 N CA -1.037 51.751 53.050 -0.436 0.000 0.860 77 N CB 2.038 40.019 38.487 -0.843 0.000 1.249 77 N HN 0.219 nan 8.380 nan 0.000 0.525 78 P HA 0.146 nan 4.420 nan 0.000 0.271 78 P C -0.208 177.340 177.300 0.412 0.000 1.218 78 P CA -0.090 63.191 63.100 0.301 0.000 0.780 78 P CB 0.689 32.522 31.700 0.222 0.000 0.901 79 F N 2.247 122.396 119.950 0.331 0.000 2.490 79 F HA 0.203 4.730 4.527 0.000 0.000 0.336 79 F C -1.283 174.322 175.800 -0.326 0.000 1.178 79 F CA -1.350 56.530 58.000 -0.201 0.000 1.301 79 F CB -0.875 38.017 39.000 -0.180 0.000 1.175 79 F HN 0.215 nan 8.300 nan 0.000 0.593 80 P HA 0.084 nan 4.420 nan 0.000 0.265 80 P C 0.362 177.528 177.300 -0.223 0.000 1.193 80 P CA 0.366 63.161 63.100 -0.509 0.000 0.765 80 P CB 0.483 31.501 31.700 -1.137 0.000 0.823 81 K N 2.485 122.857 120.400 -0.047 0.000 2.152 81 K HA -0.204 4.116 4.320 0.000 0.000 0.206 81 K C 2.079 178.740 176.600 0.100 0.000 1.048 81 K CA 2.447 58.789 56.287 0.093 0.000 0.933 81 K CB -1.871 30.731 32.500 0.169 0.000 0.721 81 K HN 0.612 nan 8.250 nan 0.000 0.447 82 E N -0.265 119.977 120.200 0.070 0.000 2.153 82 E HA -0.162 4.188 4.350 0.000 0.000 0.194 82 E C 1.884 178.675 176.600 0.319 0.000 0.988 82 E CA 1.384 57.896 56.400 0.186 0.000 0.811 82 E CB -0.804 29.021 29.700 0.209 0.000 0.746 82 E HN 0.845 nan 8.360 nan 0.000 0.466 83 W N 0.493 121.793 121.300 -0.001 0.000 2.453 83 W HA 0.126 4.786 4.660 -0.000 0.000 0.289 83 W C 2.358 178.789 176.519 -0.145 0.000 1.215 83 W CA 0.589 57.913 57.345 -0.035 0.000 1.297 83 W CB -0.447 28.971 29.460 -0.071 0.000 1.113 83 W HN 0.289 nan 8.180 nan 0.000 0.551 84 R N -0.626 119.847 120.500 -0.045 0.000 2.285 84 R HA -0.068 4.272 4.340 0.000 0.000 0.213 84 R C 1.811 177.752 176.300 -0.598 0.000 1.068 84 R CA 1.146 56.974 56.100 -0.452 0.000 1.004 84 R CB -0.843 29.001 30.300 -0.760 0.000 0.873 84 R HN 0.100 nan 8.270 nan 0.000 0.467 85 C N 0.598 119.785 119.300 -0.188 0.000 2.481 85 C HA 0.080 4.540 4.460 0.000 0.000 0.275 85 C C 2.379 177.421 174.990 0.087 0.000 1.419 85 C CA 0.109 59.167 59.018 0.066 0.000 1.773 85 C CB -0.797 27.064 27.740 0.202 0.000 1.862 85 C HN 0.461 nan 8.230 nan 0.000 0.530 86 L N 1.283 122.543 121.223 0.061 0.000 2.081 86 L HA -0.218 4.123 4.340 0.000 0.000 0.212 86 L C 2.831 179.772 176.870 0.118 0.000 1.080 86 L CA 1.737 56.633 54.840 0.093 0.000 0.754 86 L CB -0.649 41.472 42.059 0.103 0.000 0.893 86 L HN 0.356 nan 8.230 nan 0.000 0.433 87 A N -0.685 122.215 122.820 0.133 0.000 1.969 87 A HA -0.191 4.129 4.320 0.000 0.000 0.218 87 A C 2.395 180.066 177.584 0.146 0.000 1.169 87 A CA 1.341 53.502 52.037 0.208 0.000 0.635 87 A CB -0.330 18.824 19.000 0.256 0.000 0.810 87 A HN 0.155 nan 8.150 nan 0.000 0.445 88 K N 0.664 121.163 120.400 0.165 0.000 2.026 88 K HA -0.132 4.188 4.320 0.000 0.000 0.208 88 K C 1.590 178.249 176.600 0.098 0.000 1.048 88 K CA 1.579 57.965 56.287 0.166 0.000 0.929 88 K CB -0.492 32.146 32.500 0.229 0.000 0.713 88 K HN 0.532 nan 8.250 nan 0.000 0.439 89 N N 0.494 119.245 118.700 0.084 0.000 2.120 89 N HA -0.140 4.600 4.740 0.000 0.000 0.188 89 N C 1.742 177.257 175.510 0.008 0.000 1.024 89 N CA 1.130 54.207 53.050 0.045 0.000 0.852 89 N CB -0.175 38.337 38.487 0.043 0.000 1.003 89 N HN 0.177 nan 8.380 nan 0.000 0.424 90 M N 0.902 120.500 119.600 -0.004 0.000 2.296 90 M HA -0.092 4.388 4.480 0.000 0.000 0.265 90 M C 1.354 177.589 176.300 -0.108 0.000 1.064 90 M CA 0.949 56.201 55.300 -0.081 0.000 1.109 90 M CB -1.086 31.430 32.600 -0.141 0.000 1.396 90 M HN 0.012 nan 8.290 nan 0.000 0.430 91 D N 0.649 121.016 120.400 -0.055 0.000 2.264 91 D HA -0.136 4.504 4.640 0.000 0.000 0.208 91 D C 0.828 177.112 176.300 -0.027 0.000 0.966 91 D CA 0.982 54.956 54.000 -0.044 0.000 0.864 91 D CB 0.134 40.951 40.800 0.028 0.000 0.933 91 D HN 0.233 nan 8.370 nan 0.000 0.499 92 D N -0.749 119.641 120.400 -0.016 0.000 2.369 92 D HA 0.021 4.661 4.640 0.000 0.000 0.211 92 D C 0.340 176.625 176.300 -0.026 0.000 1.077 92 D CA -0.143 53.851 54.000 -0.009 0.000 0.842 92 D CB 0.078 40.883 40.800 0.009 0.000 0.947 92 D HN 0.201 nan 8.370 nan 0.000 0.509 93 M N 1.954 121.526 119.600 -0.048 0.000 2.252 93 M HA 0.051 4.531 4.480 0.000 0.000 0.348 93 M C -1.261 175.008 176.300 -0.053 0.000 1.334 93 M CA -1.610 53.657 55.300 -0.055 0.000 1.071 93 M CB 0.527 33.078 32.600 -0.080 0.000 1.763 93 M HN -0.190 nan 8.290 nan 0.000 0.452 94 P HA -0.159 nan 4.420 nan 0.000 0.218 94 P C 1.459 178.731 177.300 -0.047 0.000 1.148 94 P CA 1.163 64.241 63.100 -0.037 0.000 0.822 94 P CB 0.077 31.759 31.700 -0.030 0.000 0.784 95 I N -0.696 119.839 120.570 -0.058 0.000 2.493 95 I HA -0.126 4.044 4.170 0.000 0.000 0.254 95 I C 1.951 178.020 176.117 -0.080 0.000 1.160 95 I CA 1.251 62.512 61.300 -0.065 0.000 1.445 95 I CB -0.621 37.336 38.000 -0.072 0.000 1.086 95 I HN -0.174 nan 8.210 nan 0.000 0.433 96 L N -0.061 121.105 121.223 -0.096 0.000 2.607 96 L HA 0.193 4.533 4.340 0.000 0.000 0.228 96 L C 0.664 177.481 176.870 -0.088 0.000 1.123 96 L CA 0.117 54.884 54.840 -0.121 0.000 0.890 96 L CB -0.382 41.572 42.059 -0.175 0.000 1.103 96 L HN 0.179 nan 8.230 nan 0.000 0.468 97 N N 0.718 119.384 118.700 -0.056 0.000 2.401 97 N HA 0.295 5.035 4.740 0.000 0.000 0.264 97 N C 0.010 175.509 175.510 -0.018 0.000 1.238 97 N CA -0.046 52.987 53.050 -0.028 0.000 0.889 97 N CB 1.234 39.709 38.487 -0.019 0.000 1.196 97 N HN 0.217 nan 8.380 nan 0.000 0.511 98 I N 1.885 122.440 120.570 -0.025 0.000 2.517 98 I HA 0.067 4.237 4.170 0.000 0.000 0.285 98 I C -1.117 174.997 176.117 -0.005 0.000 1.106 98 I CA -1.514 59.776 61.300 -0.017 0.000 1.402 98 I CB 0.920 38.906 38.000 -0.024 0.000 1.399 98 I HN -0.186 nan 8.210 nan 0.000 0.535 99 P HA -0.317 nan 4.420 nan 0.000 0.224 99 P C 1.310 178.618 177.300 0.014 0.000 1.153 99 P CA 1.874 64.979 63.100 0.007 0.000 0.947 99 P CB 0.021 31.722 31.700 0.002 0.000 0.790 100 E N -1.420 118.786 120.200 0.009 0.000 2.160 100 E HA -0.225 4.125 4.350 0.000 0.000 0.195 100 E C 1.578 178.195 176.600 0.028 0.000 0.991 100 E CA 1.339 57.748 56.400 0.015 0.000 0.810 100 E CB -0.818 28.885 29.700 0.006 0.000 0.742 100 E HN 0.255 nan 8.360 nan 0.000 0.466 101 N N 0.773 119.486 118.700 0.021 0.000 2.251 101 N HA -0.056 4.684 4.740 0.000 0.000 0.181 101 N C 2.002 177.548 175.510 0.060 0.000 1.019 101 N CA 1.164 54.230 53.050 0.028 0.000 0.862 101 N CB -0.200 38.281 38.487 -0.009 0.000 0.992 101 N HN 0.081 nan 8.380 nan 0.000 0.429 102 V N 1.885 121.833 119.914 0.057 0.000 2.515 102 V HA -0.156 3.964 4.120 0.000 0.000 0.250 102 V C 2.027 178.187 176.094 0.110 0.000 1.058 102 V CA 1.433 63.795 62.300 0.104 0.000 1.064 102 V CB -0.436 31.428 31.823 0.069 0.000 0.675 102 V HN 0.283 nan 8.190 nan 0.000 0.461 103 E N -0.268 119.972 120.200 0.066 0.000 2.072 103 E HA -0.229 4.121 4.350 0.000 0.000 0.191 103 E C 2.093 178.725 176.600 0.053 0.000 0.985 103 E CA 1.237 57.663 56.400 0.044 0.000 0.801 103 E CB -0.179 29.538 29.700 0.028 0.000 0.750 103 E HN 0.423 nan 8.360 nan 0.000 0.452 104 L N 0.614 121.885 121.223 0.081 0.000 2.027 104 L HA -0.134 4.206 4.340 0.000 0.000 0.206 104 L C 1.959 178.910 176.870 0.135 0.000 1.074 104 L CA 1.723 56.617 54.840 0.092 0.000 0.745 104 L CB -0.603 41.522 42.059 0.109 0.000 0.898 104 L HN 0.346 nan 8.230 nan 0.000 0.433 105 W N 0.405 121.666 121.300 -0.064 0.000 2.338 105 W HA -0.253 4.407 4.660 -0.000 0.000 0.304 105 W C 1.807 178.288 176.519 -0.063 0.000 1.212 105 W CA 1.284 58.574 57.345 -0.091 0.000 1.264 105 W CB 0.012 29.408 29.460 -0.106 0.000 1.142 105 W HN 0.252 nan 8.180 nan 0.000 0.512 106 D N 0.420 120.765 120.400 -0.092 0.000 2.178 106 D HA -0.169 4.471 4.640 0.000 0.000 0.201 106 D C 1.918 178.100 176.300 -0.196 0.000 0.980 106 D CA 1.520 55.392 54.000 -0.213 0.000 0.842 106 D CB -0.274 40.475 40.800 -0.086 0.000 0.948 106 D HN 0.294 nan 8.370 nan 0.000 0.472 107 K N 0.157 120.490 120.400 -0.111 0.000 2.167 107 K HA 0.035 4.356 4.320 0.000 0.000 0.203 107 K C 2.048 178.576 176.600 -0.121 0.000 1.052 107 K CA 0.653 56.886 56.287 -0.090 0.000 0.956 107 K CB 0.174 32.653 32.500 -0.035 0.000 0.735 107 K HN 0.315 nan 8.250 nan 0.000 0.451 108 I N -2.649 117.832 120.570 -0.149 0.000 3.956 108 I HA 0.118 4.288 4.170 0.000 0.000 0.333 108 I C 1.832 177.760 176.117 -0.315 0.000 1.302 108 I CA 0.023 61.235 61.300 -0.146 0.000 1.122 108 I CB 0.160 38.144 38.000 -0.026 0.000 1.013 108 I HN -0.099 nan 8.210 nan 0.000 0.405 109 K N 2.291 122.323 120.400 -0.613 0.000 2.026 109 K HA -0.121 4.199 4.320 0.000 0.000 0.208 109 K C 2.257 178.649 176.600 -0.346 0.000 1.048 109 K CA 1.819 57.586 56.287 -0.867 0.000 0.929 109 K CB -0.112 31.755 32.500 -1.056 0.000 0.713 109 K HN 0.479 nan 8.250 nan 0.000 0.439 110 A N 1.174 123.842 122.820 -0.254 0.000 1.940 110 A HA -0.239 4.081 4.320 0.000 0.000 0.219 110 A C 2.007 179.492 177.584 -0.165 0.000 1.176 110 A CA 1.862 53.798 52.037 -0.167 0.000 0.631 110 A CB -0.547 18.370 19.000 -0.139 0.000 0.814 110 A HN 0.547 nan 8.150 nan 0.000 0.446 111 E N -0.145 119.952 120.200 -0.171 0.000 2.047 111 E HA -0.190 4.160 4.350 0.000 0.000 0.191 111 E C 1.632 178.005 176.600 -0.378 0.000 0.987 111 E CA 1.181 57.449 56.400 -0.219 0.000 0.799 111 E CB -0.152 29.473 29.700 -0.125 0.000 0.752 111 E HN 0.612 nan 8.360 nan 0.000 0.449 112 N N 0.712 119.337 118.700 -0.125 0.000 2.309 112 N HA -0.165 4.575 4.740 0.000 0.000 0.182 112 N C 1.671 177.258 175.510 0.129 0.000 1.018 112 N CA 0.810 53.937 53.050 0.129 0.000 0.876 112 N CB -0.123 38.650 38.487 0.477 0.000 0.972 112 N HN 0.193 nan 8.380 nan 0.000 0.434 113 E N 1.767 121.987 120.200 0.034 0.000 2.153 113 E HA -0.095 4.255 4.350 0.000 0.000 0.194 113 E C 1.300 177.788 176.600 -0.186 0.000 0.988 113 E CA 1.217 57.550 56.400 -0.112 0.000 0.811 113 E CB 0.063 29.698 29.700 -0.109 0.000 0.746 113 E HN 0.273 nan 8.360 nan 0.000 0.466 114 K N -0.566 119.674 120.400 -0.267 0.000 2.439 114 K HA -0.060 4.260 4.320 0.000 0.000 0.197 114 K C -0.192 176.303 176.600 -0.174 0.000 1.041 114 K CA 0.167 56.305 56.287 -0.248 0.000 0.970 114 K CB -0.034 32.293 32.500 -0.288 0.000 0.773 114 K HN 0.151 nan 8.250 nan 0.000 0.479 115 Y N 1.509 121.820 120.300 0.018 0.000 2.304 115 Y HA 0.120 4.670 4.550 0.000 0.000 0.327 115 Y C 0.645 176.535 175.900 -0.017 0.000 1.209 115 Y CA -1.114 57.001 58.100 0.025 0.000 1.299 115 Y CB 0.495 39.000 38.460 0.076 0.000 1.249 115 Y HN -0.122 nan 8.280 nan 0.000 0.519 116 E N 1.455 121.747 120.200 0.153 0.000 2.134 116 E HA 0.228 4.578 4.350 0.000 0.000 0.278 116 E C 0.976 177.562 176.600 -0.024 0.000 0.959 116 E CA -0.134 56.273 56.400 0.012 0.000 0.783 116 E CB 1.544 31.222 29.700 -0.036 0.000 1.095 116 E HN 0.924 nan 8.360 nan 0.000 0.399 117 G N 4.333 113.102 108.800 -0.051 0.000 2.574 117 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 117 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 117 G C 1.179 175.989 174.900 -0.150 0.000 1.173 117 G CA 1.134 46.193 45.100 -0.069 0.000 0.772 117 G HN 0.603 nan 8.290 nan 0.000 0.585 118 Q N -0.764 118.829 119.800 -0.346 0.000 2.050 118 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 118 Q C 2.618 178.399 176.000 -0.365 0.000 0.980 118 Q CA 1.523 56.988 55.803 -0.564 0.000 0.840 118 Q CB -0.221 27.674 28.738 -1.406 0.000 0.898 118 Q HN 0.517 nan 8.270 nan 0.000 0.424 119 Q N 1.023 120.637 119.800 -0.310 0.000 2.119 119 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 119 Q C 1.859 177.924 176.000 0.109 0.000 0.972 119 Q CA 1.024 56.902 55.803 0.124 0.000 0.847 119 Q CB -0.260 28.570 28.738 0.155 0.000 0.903 119 Q HN 0.339 nan 8.270 nan 0.000 0.433 120 L N -0.310 120.925 121.223 0.019 0.000 2.046 120 L HA -0.117 4.224 4.340 0.000 0.000 0.208 120 L C 2.036 178.915 176.870 0.016 0.000 1.077 120 L CA 1.565 56.393 54.840 -0.021 0.000 0.747 120 L CB -0.790 41.217 42.059 -0.087 0.000 0.896 120 L HN 0.443 nan 8.230 nan 0.000 0.432 121 L N -0.014 121.235 121.223 0.043 0.000 2.012 121 L HA -0.130 4.210 4.340 0.000 0.000 0.210 121 L C 2.522 179.504 176.870 0.188 0.000 1.073 121 L CA 2.191 57.094 54.840 0.105 0.000 0.748 121 L CB -1.262 40.860 42.059 0.105 0.000 0.891 121 L HN 0.292 nan 8.230 nan 0.000 0.431 122 A N -0.749 122.182 122.820 0.186 0.000 1.908 122 A HA -0.219 4.101 4.320 0.000 0.000 0.218 122 A C 1.969 179.597 177.584 0.072 0.000 1.181 122 A CA 1.960 54.097 52.037 0.168 0.000 0.627 122 A CB -0.845 18.266 19.000 0.184 0.000 0.818 122 A HN 0.570 nan 8.150 nan 0.000 0.445 123 D N 0.036 120.463 120.400 0.045 0.000 2.123 123 D HA -0.062 4.578 4.640 0.000 0.000 0.200 123 D C 1.966 178.273 176.300 0.011 0.000 0.976 123 D CA 0.825 54.827 54.000 0.004 0.000 0.831 123 D CB -0.396 40.413 40.800 0.016 0.000 0.974 123 D HN 0.443 nan 8.370 nan 0.000 0.469 124 L N 0.373 121.609 121.223 0.022 0.000 2.083 124 L HA -0.140 4.200 4.340 0.000 0.000 0.209 124 L C 2.462 179.343 176.870 0.019 0.000 1.083 124 L CA 0.663 55.510 54.840 0.012 0.000 0.752 124 L CB -0.316 41.748 42.059 0.009 0.000 0.899 124 L HN -0.042 nan 8.230 nan 0.000 0.433 125 V N -0.333 119.615 119.914 0.056 0.000 2.255 125 V HA -0.269 3.851 4.120 0.000 0.000 0.243 125 V C 2.378 178.458 176.094 -0.023 0.000 1.038 125 V CA 1.843 64.151 62.300 0.015 0.000 1.008 125 V CB -0.308 31.544 31.823 0.048 0.000 0.645 125 V HN 0.364 nan 8.190 nan 0.000 0.449 126 M N 0.362 119.963 119.600 0.002 0.000 2.374 126 M HA -0.093 4.387 4.480 0.000 0.000 0.264 126 M C 1.360 177.639 176.300 -0.036 0.000 1.067 126 M CA 1.253 56.530 55.300 -0.038 0.000 1.103 126 M CB -0.349 32.200 32.600 -0.085 0.000 1.402 126 M HN 0.350 nan 8.290 nan 0.000 0.444 127 N N -0.252 118.435 118.700 -0.023 0.000 2.280 127 N HA 0.058 4.798 4.740 0.000 0.000 0.192 127 N C 0.313 175.818 175.510 -0.010 0.000 1.109 127 N CA 0.122 53.163 53.050 -0.013 0.000 0.855 127 N CB 0.326 38.810 38.487 -0.004 0.000 0.974 127 N HN 0.104 nan 8.380 nan 0.000 0.482 128 S N 0.485 116.176 115.700 -0.015 0.000 2.564 128 S HA 0.277 4.747 4.470 0.000 0.000 0.278 128 S C 1.442 176.032 174.600 -0.016 0.000 1.333 128 S CA 0.340 58.531 58.200 -0.015 0.000 1.048 128 S CB 1.163 64.349 63.200 -0.023 0.000 0.900 128 S HN 0.424 nan 8.310 nan 0.000 0.505 129 E N 3.571 123.765 120.200 -0.010 0.000 2.046 129 E HA 0.021 4.371 4.350 0.000 0.000 0.190 129 E C 0.775 177.366 176.600 -0.015 0.000 0.982 129 E CA 1.067 57.461 56.400 -0.010 0.000 0.800 129 E CB -0.443 29.255 29.700 -0.004 0.000 0.756 129 E HN 0.817 nan 8.360 nan 0.000 0.449 130 E N 0.008 120.198 120.200 -0.017 0.000 2.254 130 E HA 0.383 4.734 4.350 0.000 0.000 0.261 130 E C -0.432 176.149 176.600 -0.032 0.000 1.051 130 E CA -0.636 55.751 56.400 -0.022 0.000 0.902 130 E CB 1.160 30.849 29.700 -0.018 0.000 1.168 130 E HN 0.276 nan 8.360 nan 0.000 0.423 131 K N 0.132 120.509 120.400 -0.037 0.000 2.336 131 K HA 0.215 4.535 4.320 0.000 0.000 0.262 131 K C -0.375 176.195 176.600 -0.050 0.000 0.992 131 K CA -0.123 56.133 56.287 -0.052 0.000 0.927 131 K CB 0.529 32.998 32.500 -0.051 0.000 0.956 131 K HN 0.126 nan 8.250 nan 0.000 0.495 132 V N 1.555 121.429 119.914 -0.067 0.000 2.540 132 V HA 0.169 4.289 4.120 0.000 0.000 0.302 132 V C -0.266 175.800 176.094 -0.047 0.000 1.035 132 V CA -0.853 61.415 62.300 -0.053 0.000 0.873 132 V CB 1.987 33.779 31.823 -0.052 0.000 0.992 132 V HN 0.749 nan 8.190 nan 0.000 0.428 133 T N 6.061 120.601 114.554 -0.023 0.000 2.771 133 T HA 0.598 4.948 4.350 0.000 0.000 0.291 133 T C -0.143 174.564 174.700 0.011 0.000 0.954 133 T CA 0.030 62.131 62.100 0.001 0.000 1.045 133 T CB 0.403 69.280 68.868 0.016 0.000 0.917 133 T HN 0.387 nan 8.240 nan 0.000 0.484 134 I N 2.461 123.050 120.570 0.032 0.000 2.354 134 I HA 0.325 4.495 4.170 0.000 0.000 0.292 134 I C 0.182 176.338 176.117 0.064 0.000 0.989 134 I CA -0.683 60.647 61.300 0.051 0.000 1.188 134 I CB 1.224 39.274 38.000 0.083 0.000 1.342 134 I HN 0.581 nan 8.210 nan 0.000 0.457 135 C N 8.038 127.371 119.300 0.054 0.000 2.239 135 C HA 0.572 5.032 4.460 0.000 0.000 0.325 135 C C 0.084 175.110 174.990 0.061 0.000 1.231 135 C CA -0.298 58.757 59.018 0.062 0.000 1.652 135 C CB -0.230 27.535 27.740 0.042 0.000 2.284 135 C HN 0.558 nan 8.230 nan 0.000 0.499 136 V N 7.093 127.048 119.914 0.069 0.000 2.328 136 V HA 0.374 4.494 4.120 0.000 0.000 0.278 136 V C 1.118 177.249 176.094 0.062 0.000 1.021 136 V CA 0.045 62.382 62.300 0.060 0.000 0.838 136 V CB 1.157 33.014 31.823 0.057 0.000 0.999 136 V HN 0.949 nan 8.190 nan 0.000 0.447 137 T N 0.333 114.916 114.554 0.049 0.000 3.044 137 T HA 0.414 4.765 4.350 0.000 0.000 0.260 137 T C 0.718 175.420 174.700 0.005 0.000 1.019 137 T CA 0.397 62.522 62.100 0.041 0.000 0.921 137 T CB 0.643 69.531 68.868 0.034 0.000 1.053 137 T HN 0.744 nan 8.240 nan 0.000 0.533 138 G N 1.412 110.204 108.800 -0.014 0.000 3.262 138 G HA2 0.708 4.668 3.960 0.000 0.000 0.229 138 G HA3 0.708 4.668 3.960 0.000 0.000 0.229 138 G C -3.071 171.822 174.900 -0.012 0.000 1.280 138 G CA -1.903 43.151 45.100 -0.077 0.000 0.951 138 G HN 0.032 nan 8.290 nan 0.000 0.589 139 P HA 0.251 nan 4.420 nan 0.000 0.272 139 P C 0.514 177.870 177.300 0.093 0.000 1.240 139 P CA -0.258 62.902 63.100 0.101 0.000 0.791 139 P CB 0.862 32.663 31.700 0.168 0.000 0.978 140 L N 0.464 121.765 121.223 0.131 0.000 2.599 140 L HA -0.036 4.304 4.340 0.000 0.000 0.230 140 L C 1.790 178.725 176.870 0.107 0.000 1.141 140 L CA 0.556 55.443 54.840 0.078 0.000 0.877 140 L CB -0.601 41.467 42.059 0.014 0.000 1.009 140 L HN 0.356 nan 8.230 nan 0.000 0.447 141 S N 0.383 116.186 115.700 0.171 0.000 2.402 141 S HA -0.179 4.291 4.470 0.000 0.000 0.233 141 S C 1.638 176.332 174.600 0.156 0.000 1.030 141 S CA 1.489 59.804 58.200 0.192 0.000 1.003 141 S CB -0.251 63.127 63.200 0.297 0.000 0.813 141 S HN 0.578 nan 8.310 nan 0.000 0.477 142 N N 0.894 119.655 118.700 0.102 0.000 2.290 142 N HA 0.052 4.792 4.740 0.000 0.000 0.179 142 N C 1.736 177.316 175.510 0.116 0.000 1.016 142 N CA 0.748 53.847 53.050 0.082 0.000 0.871 142 N CB -0.448 38.045 38.487 0.009 0.000 0.987 142 N HN 0.250 nan 8.380 nan 0.000 0.431 143 V N 1.924 121.897 119.914 0.098 0.000 2.427 143 V HA -0.124 3.997 4.120 0.000 0.000 0.248 143 V C 2.520 178.646 176.094 0.053 0.000 1.051 143 V CA 1.665 64.027 62.300 0.103 0.000 1.048 143 V CB -0.872 31.035 31.823 0.140 0.000 0.666 143 V HN 0.248 nan 8.190 nan 0.000 0.456 144 A N -0.830 122.038 122.820 0.079 0.000 1.877 144 A HA -0.288 4.032 4.320 0.000 0.000 0.216 144 A C 1.971 179.595 177.584 0.067 0.000 1.186 144 A CA 1.964 54.040 52.037 0.064 0.000 0.620 144 A CB -0.967 18.080 19.000 0.078 0.000 0.822 144 A HN 0.726 nan 8.150 nan 0.000 0.443 145 W N 0.199 121.453 121.300 -0.077 0.000 2.338 145 W HA -0.261 4.399 4.660 0.000 0.000 0.304 145 W C 2.282 178.703 176.519 -0.162 0.000 1.212 145 W CA 2.037 59.328 57.345 -0.091 0.000 1.264 145 W CB -0.547 28.879 29.460 -0.057 0.000 1.142 145 W HN 0.367 nan 8.180 nan 0.000 0.512 146 C N 0.031 119.334 119.300 0.005 0.000 2.440 146 C HA -0.164 4.296 4.460 0.000 0.000 0.278 146 C C 2.688 177.393 174.990 -0.475 0.000 1.295 146 C CA 1.155 59.913 59.018 -0.433 0.000 1.738 146 C CB -1.445 25.527 27.740 -1.279 0.000 1.987 146 C HN 0.361 nan 8.230 nan 0.000 0.492 147 I N 0.972 121.372 120.570 -0.283 0.000 2.226 147 I HA -0.189 3.981 4.170 0.000 0.000 0.245 147 I C 2.118 178.175 176.117 -0.100 0.000 1.100 147 I CA 1.536 62.813 61.300 -0.039 0.000 1.374 147 I CB -0.504 37.528 38.000 0.054 0.000 1.057 147 I HN 0.343 nan 8.210 nan 0.000 0.413 148 D N 0.622 120.910 120.400 -0.187 0.000 2.144 148 D HA -0.185 4.455 4.640 0.000 0.000 0.200 148 D C 2.069 178.154 176.300 -0.358 0.000 0.978 148 D CA 1.163 55.025 54.000 -0.229 0.000 0.833 148 D CB -0.080 40.582 40.800 -0.230 0.000 0.961 148 D HN 0.307 nan 8.370 nan 0.000 0.470 149 K N -0.556 119.492 120.400 -0.587 0.000 2.044 149 K HA -0.077 4.244 4.320 0.000 0.000 0.204 149 K C 1.422 177.587 176.600 -0.725 0.000 1.049 149 K CA 0.830 56.626 56.287 -0.818 0.000 0.945 149 K CB 0.107 31.783 32.500 -1.374 0.000 0.724 149 K HN 0.141 nan 8.250 nan 0.000 0.440 150 Y N -0.268 119.894 120.300 -0.230 0.000 2.442 150 Y HA 0.236 4.786 4.550 0.000 0.000 0.250 150 Y C 1.341 177.245 175.900 0.006 0.000 1.113 150 Y CA -0.014 58.041 58.100 -0.076 0.000 1.273 150 Y CB 0.736 39.195 38.460 -0.001 0.000 1.138 150 Y HN 0.334 nan 8.280 nan 0.000 0.522 151 G N 1.201 110.073 108.800 0.120 0.000 2.634 151 G HA2 -0.451 3.509 3.960 0.000 0.000 0.309 151 G HA3 -0.451 3.509 3.960 0.000 0.000 0.309 151 G C 1.235 176.243 174.900 0.180 0.000 1.265 151 G CA 0.734 45.904 45.100 0.117 0.000 0.998 151 G HN 0.320 nan 8.290 nan 0.000 0.551 152 E N 0.996 121.262 120.200 0.110 0.000 2.204 152 E HA -0.114 4.236 4.350 0.000 0.000 0.195 152 E C 2.474 179.127 176.600 0.088 0.000 0.990 152 E CA 1.815 58.264 56.400 0.083 0.000 0.821 152 E CB -0.286 29.442 29.700 0.047 0.000 0.750 152 E HN 0.640 nan 8.360 nan 0.000 0.477 153 K N -0.755 119.720 120.400 0.125 0.000 2.283 153 K HA -0.117 4.203 4.320 0.000 0.000 0.202 153 K C 1.872 178.546 176.600 0.123 0.000 1.048 153 K CA 1.101 57.454 56.287 0.110 0.000 0.948 153 K CB -0.135 32.449 32.500 0.141 0.000 0.742 153 K HN 0.117 nan 8.250 nan 0.000 0.458 154 F N 1.076 121.048 119.950 0.038 0.000 2.298 154 F HA -0.106 4.421 4.527 0.000 0.000 0.282 154 F C 2.392 178.202 175.800 0.016 0.000 1.045 154 F CA 1.362 59.370 58.000 0.014 0.000 1.280 154 F CB -0.765 38.281 39.000 0.076 0.000 1.114 154 F HN -0.033 nan 8.300 nan 0.000 0.546 155 T N -1.169 113.332 114.554 -0.088 0.000 2.803 155 T HA -0.221 4.130 4.350 0.000 0.000 0.269 155 T C 2.159 176.747 174.700 -0.188 0.000 1.052 155 T CA 1.614 63.591 62.100 -0.206 0.000 1.136 155 T CB -1.378 67.496 68.868 0.010 0.000 0.864 155 T HN 0.420 nan 8.240 nan 0.000 0.467 156 S N 1.168 116.805 115.700 -0.105 0.000 2.474 156 S HA 0.024 4.494 4.470 0.000 0.000 0.235 156 S C 1.814 176.347 174.600 -0.112 0.000 0.997 156 S CA 0.257 58.409 58.200 -0.080 0.000 0.949 156 S CB -0.317 62.862 63.200 -0.036 0.000 0.766 156 S HN 0.377 nan 8.310 nan 0.000 0.517 157 K N 1.032 121.323 120.400 -0.182 0.000 2.374 157 K HA 0.327 4.647 4.320 0.000 0.000 0.196 157 K C -0.157 176.313 176.600 -0.216 0.000 1.023 157 K CA 0.032 56.215 56.287 -0.175 0.000 1.103 157 K CB 0.407 32.806 32.500 -0.168 0.000 0.848 157 K HN 0.309 nan 8.250 nan 0.000 0.528 158 V N 2.398 122.141 119.914 -0.284 0.000 2.408 158 V HA 0.023 4.143 4.120 0.000 0.000 0.267 158 V C 1.609 177.630 176.094 -0.121 0.000 1.047 158 V CA -0.077 62.076 62.300 -0.245 0.000 0.937 158 V CB 1.373 33.002 31.823 -0.324 0.000 0.999 158 V HN 0.171 nan 8.190 nan 0.000 0.472 159 E N 4.595 124.747 120.200 -0.079 0.000 2.031 159 E HA -0.127 4.223 4.350 0.000 0.000 0.193 159 E C 0.682 177.273 176.600 -0.015 0.000 0.994 159 E CA 1.857 58.234 56.400 -0.040 0.000 0.800 159 E CB 0.273 29.958 29.700 -0.026 0.000 0.752 159 E HN 0.918 nan 8.360 nan 0.000 0.447 160 E N -2.863 117.337 120.200 0.001 0.000 2.417 160 E HA 0.312 4.662 4.350 0.000 0.000 0.280 160 E C -1.534 175.099 176.600 0.056 0.000 1.112 160 E CA -0.841 55.584 56.400 0.042 0.000 0.863 160 E CB 0.406 30.154 29.700 0.080 0.000 1.346 160 E HN 0.033 nan 8.360 nan 0.000 0.443 161 C N 1.597 120.947 119.300 0.083 0.000 2.322 161 C HA 0.594 5.054 4.460 0.000 0.000 0.324 161 C C -0.352 174.717 174.990 0.131 0.000 1.284 161 C CA -0.471 58.601 59.018 0.089 0.000 1.606 161 C CB 0.715 28.494 27.740 0.066 0.000 2.251 161 C HN 0.455 nan 8.230 nan 0.000 0.502 162 V N 5.838 125.840 119.914 0.146 0.000 2.328 162 V HA 0.446 4.567 4.120 0.000 0.000 0.278 162 V C -0.063 176.133 176.094 0.169 0.000 1.021 162 V CA -0.062 62.356 62.300 0.197 0.000 0.838 162 V CB 0.848 32.820 31.823 0.248 0.000 0.999 162 V HN 0.714 nan 8.190 nan 0.000 0.447 163 I N 5.498 126.189 120.570 0.200 0.000 2.404 163 I HA 0.448 4.618 4.170 0.000 0.000 0.293 163 I C -0.060 176.198 176.117 0.235 0.000 0.992 163 I CA -0.477 60.933 61.300 0.183 0.000 1.149 163 I CB 1.782 39.879 38.000 0.162 0.000 1.315 163 I HN 0.442 nan 8.210 nan 0.000 0.446 164 M N 5.914 125.621 119.600 0.179 0.000 2.080 164 M HA 0.654 5.134 4.480 0.000 0.000 0.350 164 M C -0.322 176.076 176.300 0.164 0.000 1.173 164 M CA -0.035 55.376 55.300 0.185 0.000 1.052 164 M CB 0.070 32.750 32.600 0.134 0.000 1.577 164 M HN 0.815 nan 8.290 nan 0.000 0.455 165 G N 2.387 111.291 108.800 0.174 0.000 2.361 165 G HA2 0.519 4.479 3.960 0.000 0.000 0.299 165 G HA3 0.519 4.479 3.960 0.000 0.000 0.299 165 G C -0.637 174.337 174.900 0.124 0.000 1.544 165 G CA 0.323 45.517 45.100 0.156 0.000 0.860 165 G HN 1.271 nan 8.290 nan 0.000 0.610 166 G N -0.954 107.886 108.800 0.066 0.000 2.796 166 G HA2 0.530 4.490 3.960 0.000 0.000 0.571 166 G HA3 0.530 4.490 3.960 0.000 0.000 0.571 166 G C 0.005 174.881 174.900 -0.041 0.000 1.370 166 G CA 0.719 45.814 45.100 -0.008 0.000 0.856 166 G HN 2.738 nan 8.290 nan 0.000 0.538 167 A N -1.355 121.420 122.820 -0.075 0.000 2.513 167 A HA 0.766 5.087 4.320 0.000 0.000 0.285 167 A C 0.460 177.990 177.584 -0.090 0.000 1.047 167 A CA 0.605 52.599 52.037 -0.072 0.000 0.864 167 A CB 1.123 20.079 19.000 -0.072 0.000 1.373 167 A HN 1.880 nan 8.150 nan 0.000 0.403 168 V N 1.192 121.051 119.914 -0.092 0.000 2.391 168 V HA 0.060 4.181 4.120 0.000 0.000 0.237 168 V C 1.197 177.243 176.094 -0.079 0.000 1.046 168 V CA 1.634 63.873 62.300 -0.102 0.000 1.053 168 V CB -0.171 31.583 31.823 -0.115 0.000 0.704 168 V HN 0.759 nan 8.190 nan 0.000 0.475 169 D N 0.280 120.640 120.400 -0.066 0.000 2.395 169 D HA 0.222 4.862 4.640 0.000 0.000 0.213 169 D C 0.180 176.458 176.300 -0.037 0.000 1.110 169 D CA 0.491 54.460 54.000 -0.051 0.000 0.835 169 D CB 0.994 41.765 40.800 -0.048 0.000 0.965 169 D HN 0.443 nan 8.370 nan 0.000 0.505 170 V N -2.681 117.211 119.914 -0.036 0.000 3.074 170 V HA 0.560 4.680 4.120 0.000 0.000 0.314 170 V C 0.325 176.410 176.094 -0.016 0.000 1.117 170 V CA -1.304 60.984 62.300 -0.020 0.000 1.014 170 V CB 2.433 34.245 31.823 -0.019 0.000 1.057 170 V HN -0.266 nan 8.190 nan 0.000 0.438 171 R N 0.689 121.196 120.500 0.011 0.000 2.893 171 R HA 0.472 4.813 4.340 0.000 0.000 0.279 171 R C 0.845 177.151 176.300 0.010 0.000 1.076 171 R CA 0.539 56.658 56.100 0.031 0.000 1.203 171 R CB 0.225 30.583 30.300 0.097 0.000 1.137 171 R HN 1.101 nan 8.270 nan 0.000 0.541 172 G N -0.198 108.587 108.800 -0.026 0.000 2.641 172 G HA2 0.070 4.030 3.960 0.000 0.000 0.239 172 G HA3 0.070 4.030 3.960 0.000 0.000 0.239 172 G C -0.116 174.658 174.900 -0.209 0.000 1.402 172 G CA -0.422 44.597 45.100 -0.134 0.000 1.046 172 G HN 0.744 nan 8.290 nan 0.000 0.565 173 N N -1.865 116.567 118.700 -0.447 0.000 2.240 173 N HA 0.110 4.850 4.740 0.000 0.000 0.240 173 N C -0.759 174.167 175.510 -0.974 0.000 1.277 173 N CA -0.230 52.437 53.050 -0.639 0.000 0.873 173 N CB 0.893 39.358 38.487 -0.037 0.000 1.222 173 N HN 0.173 nan 8.380 nan 0.000 0.507 174 V N 1.913 121.128 119.914 -1.166 0.000 2.288 174 V HA 0.412 4.532 4.120 0.000 0.000 0.266 174 V C -0.967 174.610 176.094 -0.861 0.000 1.048 174 V CA -0.441 61.171 62.300 -1.147 0.000 0.842 174 V CB -0.706 30.184 31.823 -1.556 0.000 1.064 174 V HN 0.124 nan 8.190 nan 0.000 0.472 175 F N 6.120 126.029 119.950 -0.068 0.000 2.325 175 F HA 0.673 5.200 4.527 0.000 0.000 0.369 175 F C 0.015 175.805 175.800 -0.017 0.000 1.095 175 F CA -0.517 57.463 58.000 -0.033 0.000 1.082 175 F CB 0.759 39.792 39.000 0.055 0.000 1.289 175 F HN 0.209 nan 8.300 nan 0.000 0.462 176 L N 3.155 124.413 121.223 0.058 0.000 2.303 176 L HA 0.496 4.837 4.340 0.000 0.000 0.256 176 L C -1.701 175.190 176.870 0.036 0.000 1.034 176 L CA -2.077 52.787 54.840 0.041 0.000 0.832 176 L CB 2.015 44.062 42.059 -0.020 0.000 1.403 176 L HN 0.141 nan 8.230 nan 0.000 0.419 177 P HA -0.153 nan 4.420 nan 0.000 0.216 177 P C 1.054 178.362 177.300 0.014 0.000 1.150 177 P CA 1.177 64.294 63.100 0.028 0.000 0.843 177 P CB 0.178 31.895 31.700 0.028 0.000 0.787 178 S N -2.547 113.157 115.700 0.006 0.000 2.597 178 S HA 0.122 4.593 4.470 0.000 0.000 0.224 178 S C 0.698 175.285 174.600 -0.021 0.000 0.955 178 S CA -0.108 58.091 58.200 -0.002 0.000 0.933 178 S CB -1.147 62.058 63.200 0.007 0.000 0.788 178 S HN 0.223 nan 8.310 nan 0.000 0.488 179 T N -0.650 113.877 114.554 -0.045 0.000 2.940 179 T HA 0.541 4.892 4.350 0.000 0.000 0.288 179 T C -0.170 174.503 174.700 -0.045 0.000 1.045 179 T CA -0.347 61.700 62.100 -0.088 0.000 1.018 179 T CB 1.686 70.413 68.868 -0.234 0.000 1.151 179 T HN 0.114 nan 8.240 nan 0.000 0.529 180 D N -1.345 119.023 120.400 -0.052 0.000 2.363 180 D HA 0.233 4.874 4.640 0.000 0.000 0.214 180 D C 1.517 177.833 176.300 0.027 0.000 1.093 180 D CA 0.172 54.166 54.000 -0.009 0.000 0.837 180 D CB -0.606 40.182 40.800 -0.019 0.000 0.948 180 D HN 1.223 nan 8.370 nan 0.000 0.507 181 G N 0.651 109.453 108.800 0.003 0.000 2.155 181 G HA2 -0.348 3.612 3.960 0.000 0.000 0.257 181 G HA3 -0.348 3.612 3.960 0.000 0.000 0.257 181 G C 1.018 175.901 174.900 -0.029 0.000 0.983 181 G CA 1.010 46.154 45.100 0.074 0.000 0.676 181 G HN 0.615 nan 8.290 nan 0.000 0.528 182 T N -2.945 111.553 114.554 -0.094 0.000 3.060 182 T HA 0.665 5.015 4.350 0.000 0.000 0.249 182 T C 1.149 175.755 174.700 -0.157 0.000 1.079 182 T CA 1.317 63.362 62.100 -0.093 0.000 1.013 182 T CB 0.636 69.462 68.868 -0.069 0.000 0.975 182 T HN 1.578 nan 8.240 nan 0.000 0.518 183 A N 1.218 123.885 122.820 -0.255 0.000 2.303 183 A HA 0.633 4.953 4.320 0.000 0.000 0.317 183 A C 0.102 177.464 177.584 -0.369 0.000 1.149 183 A CA -0.738 51.130 52.037 -0.282 0.000 0.822 183 A CB 0.828 19.640 19.000 -0.313 0.000 1.131 183 A HN 0.306 nan 8.150 nan 0.000 0.493 184 E N 1.256 121.307 120.200 -0.248 0.000 2.214 184 E HA 0.144 4.494 4.350 0.000 0.000 0.274 184 E C -0.026 176.457 176.600 -0.196 0.000 0.977 184 E CA -0.642 55.630 56.400 -0.214 0.000 0.827 184 E CB 0.762 30.404 29.700 -0.097 0.000 1.130 184 E HN 0.733 nan 8.360 nan 0.000 0.394 185 W N 3.179 124.391 121.300 -0.147 0.000 2.318 185 W HA -0.222 4.438 4.660 0.001 0.000 0.313 185 W C 1.813 178.337 176.519 0.008 0.000 1.221 185 W CA 1.270 58.545 57.345 -0.117 0.000 1.266 185 W CB -0.112 29.279 29.460 -0.115 0.000 1.150 185 W HN 0.575 nan 8.180 nan 0.000 0.496 186 N N -0.169 118.727 118.700 0.327 0.000 2.166 186 N HA -0.166 4.574 4.740 0.000 0.000 0.186 186 N C 1.501 177.183 175.510 0.286 0.000 1.019 186 N CA 1.609 54.860 53.050 0.335 0.000 0.856 186 N CB -0.671 37.944 38.487 0.214 0.000 0.993 186 N HN 0.050 nan 8.380 nan 0.000 0.426 187 I N -0.296 120.398 120.570 0.207 0.000 2.286 187 I HA -0.189 3.982 4.170 0.000 0.000 0.245 187 I C 2.013 178.228 176.117 0.162 0.000 1.104 187 I CA 0.692 62.109 61.300 0.195 0.000 1.397 187 I CB -1.369 36.728 38.000 0.162 0.000 1.072 187 I HN 0.093 nan 8.210 nan 0.000 0.417 188 Y N 0.374 120.637 120.300 -0.061 0.000 2.256 188 Y HA -0.289 4.261 4.550 0.000 0.000 0.288 188 Y C 2.553 178.417 175.900 -0.059 0.000 1.155 188 Y CA 1.349 59.334 58.100 -0.191 0.000 1.203 188 Y CB -0.533 37.599 38.460 -0.547 0.000 0.980 188 Y HN 0.180 nan 8.280 nan 0.000 0.530 189 W N 1.114 122.359 121.300 -0.092 0.000 2.363 189 W HA -0.142 4.518 4.660 0.000 0.000 0.296 189 W C 0.313 176.779 176.519 -0.087 0.000 1.212 189 W CA 2.142 59.449 57.345 -0.063 0.000 1.260 189 W CB 0.119 29.687 29.460 0.180 0.000 1.131 189 W HN 0.079 nan 8.180 nan 0.000 0.530 190 D N -2.590 117.909 120.400 0.164 0.000 2.668 190 D HA 0.151 4.792 4.640 0.000 0.000 0.247 190 D C -2.077 174.258 176.300 0.058 0.000 1.268 190 D CA -1.584 52.442 54.000 0.044 0.000 0.842 190 D CB 0.700 41.631 40.800 0.218 0.000 1.399 190 D HN -0.178 nan 8.370 nan 0.000 0.530 191 P HA -0.138 nan 4.420 nan 0.000 0.215 191 P C 1.319 178.650 177.300 0.051 0.000 1.157 191 P CA 1.819 64.934 63.100 0.024 0.000 0.874 191 P CB 0.332 32.013 31.700 -0.032 0.000 0.790 192 A N -0.772 122.058 122.820 0.018 0.000 1.917 192 A HA -0.225 4.095 4.320 0.000 0.000 0.219 192 A C 2.374 179.992 177.584 0.057 0.000 1.182 192 A CA 2.441 54.496 52.037 0.030 0.000 0.633 192 A CB -1.612 17.390 19.000 0.003 0.000 0.819 192 A HN 0.144 nan 8.150 nan 0.000 0.448 193 S N -0.407 115.333 115.700 0.067 0.000 2.355 193 S HA 0.024 4.494 4.470 0.000 0.000 0.222 193 S C 2.357 177.001 174.600 0.073 0.000 1.031 193 S CA 1.094 59.342 58.200 0.080 0.000 0.993 193 S CB -0.513 62.756 63.200 0.115 0.000 0.859 193 S HN 0.816 nan 8.310 nan 0.000 0.453 194 A N 2.009 124.891 122.820 0.105 0.000 1.865 194 A HA -0.218 4.102 4.320 0.000 0.000 0.217 194 A C 2.013 179.712 177.584 0.191 0.000 1.191 194 A CA 2.114 54.225 52.037 0.123 0.000 0.623 194 A CB -0.686 18.472 19.000 0.264 0.000 0.826 194 A HN 0.504 nan 8.150 nan 0.000 0.444 195 K N -1.037 119.493 120.400 0.217 0.000 2.044 195 K HA -0.182 4.138 4.320 0.000 0.000 0.210 195 K C 2.034 178.739 176.600 0.175 0.000 1.049 195 K CA 2.055 58.483 56.287 0.235 0.000 0.927 195 K CB -0.494 32.096 32.500 0.151 0.000 0.713 195 K HN 0.434 nan 8.250 nan 0.000 0.443 196 T N 0.681 115.293 114.554 0.097 0.000 2.699 196 T HA -0.142 4.208 4.350 0.000 0.000 0.268 196 T C 1.844 176.561 174.700 0.029 0.000 1.036 196 T CA 1.601 63.735 62.100 0.057 0.000 1.147 196 T CB -0.186 68.704 68.868 0.037 0.000 0.862 196 T HN 0.043 nan 8.240 nan 0.000 0.446 197 V N 0.477 120.375 119.914 -0.026 0.000 2.270 197 V HA -0.094 4.026 4.120 0.000 0.000 0.245 197 V C 2.044 178.059 176.094 -0.131 0.000 1.043 197 V CA 1.649 63.874 62.300 -0.125 0.000 1.014 197 V CB -0.729 30.919 31.823 -0.292 0.000 0.645 197 V HN 0.488 nan 8.190 nan 0.000 0.447 198 F N 0.879 120.870 119.950 0.068 0.000 2.333 198 F HA -0.027 4.500 4.527 0.000 0.000 0.300 198 F C 2.199 177.998 175.800 -0.003 0.000 1.083 198 F CA 1.032 59.072 58.000 0.066 0.000 1.395 198 F CB -0.383 38.687 39.000 0.117 0.000 1.056 198 F HN 0.279 nan 8.300 nan 0.000 0.529 199 G N -1.731 107.144 108.800 0.125 0.000 2.887 199 G HA2 -0.091 3.869 3.960 0.000 0.000 0.211 199 G HA3 -0.091 3.869 3.960 0.000 0.000 0.211 199 G C 0.064 174.851 174.900 -0.188 0.000 1.152 199 G CA -0.123 44.893 45.100 -0.141 0.000 0.769 199 G HN 0.285 nan 8.290 nan 0.000 0.541 200 C N 3.748 123.005 119.300 -0.072 0.000 2.657 200 C HA 0.392 4.852 4.460 0.000 0.000 0.404 200 C C -1.286 173.665 174.990 -0.065 0.000 1.369 200 C CA -2.074 56.915 59.018 -0.049 0.000 1.665 200 C CB 0.297 28.041 27.740 0.005 0.000 2.453 200 C HN 0.285 nan 8.230 nan 0.000 0.599 201 P HA 0.295 nan 4.420 nan 0.000 0.276 201 P C 0.467 177.758 177.300 -0.015 0.000 1.244 201 P CA 0.961 64.028 63.100 -0.054 0.000 0.801 201 P CB 0.694 32.363 31.700 -0.052 0.000 1.006 202 G N -0.113 108.684 108.800 -0.004 0.000 2.198 202 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 202 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 202 G C -0.501 174.404 174.900 0.009 0.000 1.025 202 G CA 0.286 45.390 45.100 0.006 0.000 0.769 202 G HN 0.639 nan 8.290 nan 0.000 0.507 203 L N -0.244 120.990 121.223 0.019 0.000 2.441 203 L HA 0.673 5.013 4.340 0.000 0.000 0.270 203 L C 0.216 177.124 176.870 0.064 0.000 0.973 203 L CA -1.159 53.697 54.840 0.026 0.000 0.842 203 L CB 1.481 43.557 42.059 0.028 0.000 1.239 203 L HN 0.263 nan 8.230 nan 0.000 0.406 204 R N 4.349 124.897 120.500 0.080 0.000 2.389 204 R HA 0.559 4.899 4.340 0.000 0.000 0.295 204 R C -0.843 175.555 176.300 0.164 0.000 1.075 204 R CA -0.279 55.913 56.100 0.154 0.000 1.005 204 R CB 0.548 30.919 30.300 0.118 0.000 0.987 204 R HN 0.690 nan 8.270 nan 0.000 0.452 205 R N 4.560 125.210 120.500 0.250 0.000 2.532 205 R HA 0.418 4.758 4.340 0.000 0.000 0.297 205 R C -0.930 175.544 176.300 0.291 0.000 0.984 205 R CA -0.844 55.388 56.100 0.221 0.000 0.884 205 R CB 1.706 32.120 30.300 0.189 0.000 1.182 205 R HN 0.444 nan 8.270 nan 0.000 0.442 206 I N 3.936 124.638 120.570 0.219 0.000 2.339 206 I HA 0.340 4.510 4.170 0.000 0.000 0.290 206 I C -0.043 176.156 176.117 0.137 0.000 0.994 206 I CA -0.462 60.925 61.300 0.145 0.000 1.191 206 I CB 1.518 39.560 38.000 0.070 0.000 1.343 206 I HN 0.655 nan 8.210 nan 0.000 0.458 207 M N 6.928 126.562 119.600 0.056 0.000 2.181 207 M HA 0.449 4.929 4.480 0.000 0.000 0.323 207 M C -1.829 174.425 176.300 -0.078 0.000 1.004 207 M CA -0.462 54.899 55.300 0.102 0.000 0.941 207 M CB 1.219 33.909 32.600 0.150 0.000 1.579 207 M HN 0.310 nan 8.290 nan 0.000 0.427 208 F N 3.862 123.820 119.950 0.013 0.000 2.309 208 F HA 0.317 4.844 4.527 0.000 0.000 0.366 208 F C 0.690 176.507 175.800 0.028 0.000 1.104 208 F CA -0.184 57.813 58.000 -0.006 0.000 1.179 208 F CB 0.912 39.907 39.000 -0.007 0.000 1.437 208 F HN 0.609 nan 8.300 nan 0.000 0.528 209 S N 2.356 118.093 115.700 0.062 0.000 2.713 209 S HA 0.436 4.906 4.470 0.000 0.000 0.277 209 S C 1.247 175.881 174.600 0.056 0.000 1.168 209 S CA -0.845 57.383 58.200 0.046 0.000 0.994 209 S CB 0.882 64.065 63.200 -0.029 0.000 1.054 209 S HN 0.559 nan 8.310 nan 0.000 0.555 210 L N 0.319 121.558 121.223 0.027 0.000 2.265 210 L HA -0.127 4.213 4.340 0.000 0.000 0.215 210 L C 1.811 178.667 176.870 -0.022 0.000 1.117 210 L CA 1.325 56.173 54.840 0.013 0.000 0.782 210 L CB -1.149 40.897 42.059 -0.021 0.000 0.914 210 L HN 0.665 nan 8.230 nan 0.000 0.441 211 D N -0.028 120.354 120.400 -0.030 0.000 2.158 211 D HA -0.204 4.436 4.640 0.000 0.000 0.197 211 D C 2.299 178.581 176.300 -0.030 0.000 0.995 211 D CA 1.837 55.813 54.000 -0.040 0.000 0.846 211 D CB -0.019 40.746 40.800 -0.058 0.000 0.941 211 D HN 0.422 nan 8.370 nan 0.000 0.456 212 S N -1.015 114.675 115.700 -0.017 0.000 2.460 212 S HA -0.075 4.395 4.470 0.000 0.000 0.226 212 S C 2.039 176.675 174.600 0.060 0.000 1.057 212 S CA 0.905 59.114 58.200 0.017 0.000 0.948 212 S CB -0.732 62.461 63.200 -0.012 0.000 0.822 212 S HN 0.321 nan 8.310 nan 0.000 0.512 213 T N 0.575 115.181 114.554 0.086 0.000 3.007 213 T HA 0.020 4.370 4.350 0.000 0.000 0.270 213 T C 1.446 176.093 174.700 -0.087 0.000 1.107 213 T CA 1.154 63.288 62.100 0.057 0.000 1.118 213 T CB -0.747 68.250 68.868 0.215 0.000 0.889 213 T HN 0.260 nan 8.240 nan 0.000 0.506 214 N N 1.887 120.500 118.700 -0.146 0.000 2.520 214 N HA -0.043 4.697 4.740 0.000 0.000 0.185 214 N C 1.925 177.458 175.510 0.040 0.000 1.068 214 N CA 1.527 54.435 53.050 -0.236 0.000 0.911 214 N CB -0.482 37.912 38.487 -0.154 0.000 0.961 214 N HN 0.835 nan 8.380 nan 0.000 0.446 215 T N -2.715 111.867 114.554 0.047 0.000 3.113 215 T HA 0.051 4.401 4.350 0.000 0.000 0.256 215 T C 0.969 175.724 174.700 0.092 0.000 1.131 215 T CA 0.126 62.271 62.100 0.075 0.000 1.074 215 T CB -0.325 68.577 68.868 0.058 0.000 0.944 215 T HN -0.008 nan 8.240 nan 0.000 0.516 216 V N -0.340 119.639 119.914 0.108 0.000 2.446 216 V HA 0.508 4.628 4.120 0.000 0.000 0.257 216 V C -2.915 173.185 176.094 0.010 0.000 1.036 216 V CA -2.786 59.558 62.300 0.073 0.000 1.196 216 V CB 0.184 32.028 31.823 0.035 0.000 1.446 216 V HN 0.097 nan 8.190 nan 0.000 0.558 217 P HA 0.230 nan 4.420 nan 0.000 0.274 217 P C -0.115 176.943 177.300 -0.404 0.000 1.231 217 P CA 0.073 62.863 63.100 -0.515 0.000 0.790 217 P CB 2.115 33.510 31.700 -0.508 0.000 0.951 218 V N 4.591 124.181 119.914 -0.541 0.000 2.389 218 V HA 0.207 4.327 4.120 0.000 0.000 0.264 218 V C 0.970 176.886 176.094 -0.297 0.000 1.049 218 V CA -0.119 61.886 62.300 -0.491 0.000 0.932 218 V CB -0.341 31.014 31.823 -0.780 0.000 1.011 218 V HN 0.479 nan 8.190 nan 0.000 0.475 219 R N 3.043 123.461 120.500 -0.137 0.000 2.664 219 R HA 0.479 4.819 4.340 0.000 0.000 0.286 219 R C 1.127 177.442 176.300 0.026 0.000 0.967 219 R CA -0.609 55.457 56.100 -0.057 0.000 0.933 219 R CB 1.614 31.900 30.300 -0.024 0.000 1.146 219 R HN 0.603 nan 8.270 nan 0.000 0.468 220 S N 2.473 118.181 115.700 0.013 0.000 2.359 220 S HA -0.133 4.337 4.470 0.000 0.000 0.223 220 S C -1.013 173.625 174.600 0.064 0.000 1.039 220 S CA 1.653 59.875 58.200 0.037 0.000 1.042 220 S CB -0.841 62.371 63.200 0.020 0.000 0.915 220 S HN 0.510 nan 8.310 nan 0.000 0.439 221 P HA -0.180 nan 4.420 nan 0.000 0.214 221 P C 1.332 178.687 177.300 0.093 0.000 1.169 221 P CA 1.251 64.390 63.100 0.066 0.000 0.908 221 P CB -0.128 31.612 31.700 0.065 0.000 0.791 222 Y N 0.264 120.583 120.300 0.032 0.000 2.145 222 Y HA -0.202 4.349 4.550 0.000 0.000 0.286 222 Y C 2.078 178.079 175.900 0.168 0.000 1.145 222 Y CA 1.290 59.423 58.100 0.054 0.000 1.148 222 Y CB -1.105 37.396 38.460 0.069 0.000 0.981 222 Y HN -0.294 nan 8.280 nan 0.000 0.507 223 V N 0.795 120.797 119.914 0.148 0.000 2.332 223 V HA -0.365 3.756 4.120 0.000 0.000 0.248 223 V C 2.217 178.437 176.094 0.209 0.000 1.055 223 V CA 2.375 64.829 62.300 0.258 0.000 1.038 223 V CB -0.808 31.136 31.823 0.201 0.000 0.651 223 V HN 0.470 nan 8.190 nan 0.000 0.450 224 Q N -0.539 119.307 119.800 0.077 0.000 2.291 224 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 224 Q C 2.341 178.328 176.000 -0.021 0.000 0.976 224 Q CA 0.900 56.727 55.803 0.040 0.000 0.875 224 Q CB -0.182 28.567 28.738 0.019 0.000 0.927 224 Q HN 0.604 nan 8.270 nan 0.000 0.450 225 R N -0.502 119.913 120.500 -0.142 0.000 2.285 225 R HA -0.071 4.269 4.340 0.000 0.000 0.213 225 R C 1.375 177.461 176.300 -0.357 0.000 1.068 225 R CA 0.677 56.612 56.100 -0.275 0.000 1.004 225 R CB -0.043 30.007 30.300 -0.416 0.000 0.873 225 R HN 0.257 nan 8.270 nan 0.000 0.467 226 F N -0.143 119.697 119.950 -0.184 0.000 2.502 226 F HA 0.029 4.556 4.527 0.000 0.000 0.298 226 F C 2.415 178.172 175.800 -0.072 0.000 1.111 226 F CA 0.917 58.833 58.000 -0.141 0.000 1.445 226 F CB -0.289 38.623 39.000 -0.148 0.000 1.081 226 F HN 0.095 nan 8.300 nan 0.000 0.558 227 G N -0.337 108.501 108.800 0.063 0.000 2.559 227 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 227 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 227 G C 1.371 176.276 174.900 0.009 0.000 1.126 227 G CA 0.388 45.510 45.100 0.036 0.000 0.778 227 G HN 0.368 nan 8.290 nan 0.000 0.543 228 E N -0.346 119.841 120.200 -0.022 0.000 2.481 228 E HA 0.031 4.381 4.350 0.000 0.000 0.195 228 E C 1.198 177.813 176.600 0.025 0.000 1.047 228 E CA 0.291 56.678 56.400 -0.021 0.000 0.867 228 E CB 0.193 29.856 29.700 -0.063 0.000 0.858 228 E HN 0.494 nan 8.360 nan 0.000 0.513 229 Q N -0.131 119.708 119.800 0.066 0.000 2.129 229 Q HA 0.057 4.397 4.340 0.000 0.000 0.274 229 Q C 0.816 176.935 176.000 0.198 0.000 0.854 229 Q CA 0.002 55.929 55.803 0.207 0.000 1.123 229 Q CB 0.872 29.746 28.738 0.227 0.000 1.226 229 Q HN 0.172 nan 8.270 nan 0.000 0.454 230 T N -1.944 112.654 114.554 0.073 0.000 3.025 230 T HA -0.137 4.214 4.350 0.000 0.000 0.270 230 T C 1.356 176.034 174.700 -0.036 0.000 1.126 230 T CA 1.250 63.368 62.100 0.031 0.000 1.105 230 T CB -0.194 68.675 68.868 0.002 0.000 0.884 230 T HN 0.317 nan 8.240 nan 0.000 0.522 231 N N 0.708 119.326 118.700 -0.136 0.000 2.494 231 N HA 0.017 4.757 4.740 0.000 0.000 0.182 231 N C -0.353 174.887 175.510 -0.451 0.000 1.076 231 N CA 0.086 52.936 53.050 -0.333 0.000 0.908 231 N CB -0.505 37.691 38.487 -0.485 0.000 0.967 231 N HN 0.481 nan 8.380 nan 0.000 0.449 232 F N 0.834 120.769 119.950 -0.024 0.000 2.411 232 F HA 0.388 4.915 4.527 0.000 0.000 0.352 232 F C 1.645 177.426 175.800 -0.031 0.000 1.123 232 F CA -1.010 56.975 58.000 -0.026 0.000 1.044 232 F CB 1.553 40.540 39.000 -0.022 0.000 1.135 232 F HN -0.287 nan 8.300 nan 0.000 0.461 233 L N 2.721 124.013 121.223 0.116 0.000 2.043 233 L HA -0.271 4.070 4.340 0.000 0.000 0.212 233 L C 2.096 178.981 176.870 0.026 0.000 1.075 233 L CA 1.501 56.365 54.840 0.040 0.000 0.752 233 L CB -0.512 41.553 42.059 0.010 0.000 0.891 233 L HN 0.691 nan 8.230 nan 0.000 0.432 234 L N -1.254 119.997 121.223 0.046 0.000 2.275 234 L HA -0.134 4.206 4.340 0.000 0.000 0.215 234 L C 2.563 179.422 176.870 -0.019 0.000 1.119 234 L CA 0.642 55.473 54.840 -0.015 0.000 0.790 234 L CB -0.402 41.641 42.059 -0.027 0.000 0.919 234 L HN 0.182 nan 8.230 nan 0.000 0.443 235 S N -0.113 115.633 115.700 0.077 0.000 2.395 235 S HA 0.022 4.492 4.470 0.000 0.000 0.225 235 S C 1.964 176.592 174.600 0.046 0.000 1.027 235 S CA 0.704 58.987 58.200 0.139 0.000 0.965 235 S CB 0.004 63.349 63.200 0.241 0.000 0.812 235 S HN 0.279 nan 8.310 nan 0.000 0.482 236 I N 1.151 121.734 120.570 0.022 0.000 2.252 236 I HA -0.166 4.004 4.170 0.000 0.000 0.245 236 I C 2.303 178.366 176.117 -0.091 0.000 1.102 236 I CA 0.812 62.099 61.300 -0.022 0.000 1.385 236 I CB -0.296 37.692 38.000 -0.020 0.000 1.064 236 I HN 0.265 nan 8.210 nan 0.000 0.414 237 L N 0.662 121.819 121.223 -0.111 0.000 1.976 237 L HA -0.149 4.191 4.340 0.000 0.000 0.209 237 L C 2.379 179.090 176.870 -0.266 0.000 1.071 237 L CA 1.921 56.661 54.840 -0.166 0.000 0.746 237 L CB -0.637 41.329 42.059 -0.155 0.000 0.890 237 L HN -0.039 nan 8.230 nan 0.000 0.432 238 V N 0.332 120.029 119.914 -0.362 0.000 2.358 238 V HA -0.170 3.951 4.120 0.000 0.000 0.246 238 V C 2.623 178.215 176.094 -0.837 0.000 1.047 238 V CA 1.731 63.637 62.300 -0.657 0.000 1.035 238 V CB -1.595 29.777 31.823 -0.751 0.000 0.658 238 V HN 0.652 nan 8.190 nan 0.000 0.452 239 G N -0.623 107.736 108.800 -0.735 0.000 2.408 239 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 239 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 239 G C 1.692 176.464 174.900 -0.212 0.000 1.150 239 G CA 1.451 46.228 45.100 -0.539 0.000 0.776 239 G HN 0.463 nan 8.290 nan 0.000 0.542 240 T N 1.392 115.840 114.554 -0.176 0.000 2.708 240 T HA -0.085 4.265 4.350 0.000 0.000 0.266 240 T C 2.546 177.200 174.700 -0.076 0.000 1.037 240 T CA 1.344 63.385 62.100 -0.098 0.000 1.146 240 T CB -0.210 68.600 68.868 -0.095 0.000 0.865 240 T HN 0.189 nan 8.240 nan 0.000 0.435 241 M N -0.720 118.806 119.600 -0.122 0.000 2.117 241 M HA -0.062 4.418 4.480 0.000 0.000 0.262 241 M C 2.249 178.631 176.300 0.138 0.000 1.065 241 M CA 1.679 56.952 55.300 -0.045 0.000 1.114 241 M CB -0.424 32.098 32.600 -0.130 0.000 1.361 241 M HN 0.393 nan 8.290 nan 0.000 0.408 242 W N 0.133 121.293 121.300 -0.233 0.000 2.388 242 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 242 W C 2.582 178.999 176.519 -0.170 0.000 1.212 242 W CA 0.425 57.639 57.345 -0.218 0.000 1.271 242 W CB -0.073 29.252 29.460 -0.225 0.000 1.126 242 W HN 0.243 nan 8.180 nan 0.000 0.535 243 A N -0.026 122.854 122.820 0.101 0.000 2.019 243 A HA -0.207 4.114 4.320 0.000 0.000 0.219 243 A C 1.748 179.337 177.584 0.009 0.000 1.164 243 A CA 1.355 53.413 52.037 0.036 0.000 0.644 243 A CB -0.708 18.301 19.000 0.014 0.000 0.805 243 A HN 0.297 nan 8.150 nan 0.000 0.449 244 M N -1.336 118.261 119.600 -0.004 0.000 2.618 244 M HA -0.013 4.467 4.480 0.000 0.000 0.240 244 M C 0.863 177.168 176.300 0.007 0.000 1.123 244 M CA 0.238 55.523 55.300 -0.025 0.000 1.060 244 M CB -0.103 32.479 32.600 -0.031 0.000 1.535 244 M HN 0.541 nan 8.290 nan 0.000 0.507 245 C N -1.458 117.799 119.300 -0.072 0.000 3.545 245 C HA 0.065 4.525 4.460 0.000 0.000 0.368 245 C C 2.584 177.478 174.990 -0.160 0.000 1.400 245 C CA 0.326 59.188 59.018 -0.259 0.000 1.848 245 C CB -0.696 26.542 27.740 -0.837 0.000 2.576 245 C HN 0.586 nan 8.230 nan 0.000 0.683 246 T N 0.091 114.614 114.554 -0.051 0.000 3.025 246 T HA -0.203 4.148 4.350 0.000 0.000 0.270 246 T C 1.486 176.175 174.700 -0.018 0.000 1.126 246 T CA 1.893 63.955 62.100 -0.063 0.000 1.105 246 T CB -0.642 68.211 68.868 -0.024 0.000 0.884 246 T HN 0.791 nan 8.240 nan 0.000 0.522 247 H N -0.589 118.441 119.070 -0.067 0.000 2.497 247 H HA 0.185 4.741 4.556 0.001 0.000 0.282 247 H C 2.111 177.435 175.328 -0.007 0.000 1.003 247 H CA 0.410 56.442 56.048 -0.028 0.000 1.307 247 H CB -1.304 28.452 29.762 -0.010 0.000 1.437 247 H HN 0.398 nan 8.280 nan 0.000 0.544 248 C N 1.889 120.674 119.300 -0.859 0.000 2.385 248 C HA -0.198 4.262 4.460 0.000 0.000 0.275 248 C C 3.337 178.218 174.990 -0.182 0.000 1.207 248 C CA 2.527 61.233 59.018 -0.520 0.000 1.760 248 C CB -1.351 26.194 27.740 -0.324 0.000 2.051 248 C HN 0.877 nan 8.230 nan 0.000 0.467 249 E N -0.256 119.854 120.200 -0.150 0.000 2.153 249 E HA -0.168 4.182 4.350 0.000 0.000 0.194 249 E C 1.856 178.436 176.600 -0.032 0.000 0.988 249 E CA 1.348 57.703 56.400 -0.074 0.000 0.811 249 E CB -0.629 29.009 29.700 -0.104 0.000 0.746 249 E HN 0.778 nan 8.360 nan 0.000 0.466 250 L N -1.075 120.128 121.223 -0.034 0.000 2.240 250 L HA 0.097 4.437 4.340 0.000 0.000 0.211 250 L C 2.411 179.300 176.870 0.032 0.000 1.106 250 L CA 0.759 55.604 54.840 0.008 0.000 0.793 250 L CB 0.160 42.234 42.059 0.025 0.000 0.927 250 L HN 0.389 nan 8.230 nan 0.000 0.446 251 L N 0.642 121.880 121.223 0.026 0.000 2.209 251 L HA 0.034 4.374 4.340 0.000 0.000 0.207 251 L C 1.042 177.959 176.870 0.078 0.000 1.094 251 L CA 1.012 55.895 54.840 0.072 0.000 0.790 251 L CB -0.139 41.978 42.059 0.097 0.000 0.932 251 L HN 0.279 nan 8.230 nan 0.000 0.447 252 R N -0.838 119.701 120.500 0.065 0.000 2.607 252 R HA 0.390 4.731 4.340 0.000 0.000 0.278 252 R C -0.418 175.920 176.300 0.063 0.000 1.637 252 R CA 0.094 56.247 56.100 0.088 0.000 1.325 252 R CB -1.006 29.387 30.300 0.154 0.000 1.211 252 R HN 0.048 nan 8.270 nan 0.000 0.565 253 D N 1.891 122.314 120.400 0.039 0.000 6.725 253 D HA 0.044 4.684 4.640 0.000 0.000 0.164 253 D C 1.477 177.795 176.300 0.031 0.000 1.245 253 D CA 1.554 55.568 54.000 0.023 0.000 0.790 253 D CB -0.537 40.269 40.800 0.010 0.000 1.490 253 D HN 0.948 nan 8.370 nan 0.000 0.862 254 G N 2.064 110.884 108.800 0.034 0.000 2.480 254 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 254 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 254 G C 0.854 175.829 174.900 0.125 0.000 1.073 254 G CA 0.788 45.923 45.100 0.060 0.000 0.643 254 G HN 1.132 nan 8.290 nan 0.000 0.525 255 D N 2.112 122.599 120.400 0.146 0.000 2.671 255 D HA 0.489 5.129 4.640 0.000 0.000 0.228 255 D C 1.301 177.733 176.300 0.220 0.000 1.102 255 D CA 0.976 55.137 54.000 0.268 0.000 1.044 255 D CB -0.657 40.332 40.800 0.315 0.000 1.113 255 D HN 0.565 nan 8.370 nan 0.000 0.480 256 G N 0.560 109.439 108.800 0.132 0.000 2.508 256 G HA2 0.219 4.179 3.960 0.000 0.000 0.278 256 G HA3 0.219 4.179 3.960 0.000 0.000 0.278 256 G C -0.916 173.930 174.900 -0.090 0.000 1.389 256 G CA -0.583 44.477 45.100 -0.067 0.000 1.050 256 G HN 0.367 nan 8.290 nan 0.000 0.522 257 Y N -0.871 119.157 120.300 -0.453 0.000 2.334 257 Y HA 0.585 5.136 4.550 0.000 0.000 0.328 257 Y C -0.754 174.485 175.900 -1.101 0.000 1.130 257 Y CA -0.424 57.329 58.100 -0.579 0.000 1.163 257 Y CB 1.246 39.429 38.460 -0.462 0.000 1.207 257 Y HN 0.378 nan 8.280 nan 0.000 0.471 258 Y N 1.522 120.874 120.300 -1.581 0.000 2.633 258 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 258 Y C 0.040 175.208 175.900 -1.220 0.000 1.045 258 Y CA -1.204 56.090 58.100 -1.345 0.000 1.098 258 Y CB 1.738 39.310 38.460 -1.480 0.000 1.296 258 Y HN 0.600 nan 8.280 nan 0.000 0.494 259 A N 1.498 124.042 122.820 -0.460 0.000 3.105 259 A HA 0.121 4.441 4.320 0.000 0.000 0.272 259 A C 0.686 178.301 177.584 0.052 0.000 1.466 259 A CA -0.581 51.440 52.037 -0.027 0.000 1.101 259 A CB -1.050 18.122 19.000 0.287 0.000 1.065 259 A HN 0.865 nan 8.150 nan 0.000 0.643 260 W N 0.414 121.770 121.300 0.094 0.000 2.292 260 W HA -0.208 4.452 4.660 0.000 0.000 0.330 260 W C 0.973 177.495 176.519 0.005 0.000 1.264 260 W CA 1.796 59.155 57.345 0.023 0.000 1.235 260 W CB -1.094 28.361 29.460 -0.009 0.000 1.164 260 W HN 0.506 nan 8.180 nan 0.000 0.461 261 D N -0.182 120.430 120.400 0.354 0.000 2.219 261 D HA -0.055 4.585 4.640 0.000 0.000 0.205 261 D C 2.199 178.567 176.300 0.113 0.000 0.970 261 D CA 1.628 55.734 54.000 0.177 0.000 0.851 261 D CB -0.749 40.141 40.800 0.150 0.000 0.943 261 D HN 0.055 nan 8.370 nan 0.000 0.488 262 A N 0.992 123.938 122.820 0.210 0.000 1.873 262 A HA -0.085 4.235 4.320 0.000 0.000 0.215 262 A C 2.195 179.817 177.584 0.062 0.000 1.186 262 A CA 0.633 52.817 52.037 0.246 0.000 0.616 262 A CB -0.780 18.559 19.000 0.567 0.000 0.823 262 A HN 0.238 nan 8.150 nan 0.000 0.442 263 L N -0.192 120.866 121.223 -0.275 0.000 2.083 263 L HA -0.163 4.177 4.340 0.000 0.000 0.209 263 L C 2.528 179.008 176.870 -0.649 0.000 1.083 263 L CA 2.242 56.660 54.840 -0.703 0.000 0.752 263 L CB -0.735 40.928 42.059 -0.661 0.000 0.899 263 L HN 0.432 nan 8.230 nan 0.000 0.433 264 T N -0.051 114.155 114.554 -0.580 0.000 2.708 264 T HA -0.135 4.215 4.350 0.000 0.000 0.266 264 T C 1.883 176.389 174.700 -0.324 0.000 1.037 264 T CA 1.315 62.974 62.100 -0.735 0.000 1.146 264 T CB -0.269 68.439 68.868 -0.266 0.000 0.865 264 T HN 0.513 nan 8.240 nan 0.000 0.435 265 A N 1.330 124.077 122.820 -0.123 0.000 1.969 265 A HA 0.231 4.551 4.320 0.000 0.000 0.218 265 A C 2.601 180.200 177.584 0.025 0.000 1.169 265 A CA 1.627 53.655 52.037 -0.014 0.000 0.635 265 A CB -0.951 18.058 19.000 0.015 0.000 0.810 265 A HN 0.500 nan 8.150 nan 0.000 0.445 266 A N -1.513 121.329 122.820 0.037 0.000 1.972 266 A HA -0.123 4.197 4.320 0.000 0.000 0.219 266 A C 2.077 179.745 177.584 0.140 0.000 1.169 266 A CA 1.563 53.683 52.037 0.138 0.000 0.635 266 A CB -0.724 18.456 19.000 0.299 0.000 0.810 266 A HN 0.738 nan 8.150 nan 0.000 0.446 267 Y N 0.342 120.614 120.300 -0.047 0.000 2.293 267 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 267 Y C 2.190 178.138 175.900 0.081 0.000 1.137 267 Y CA 1.641 59.781 58.100 0.067 0.000 1.202 267 Y CB -0.090 38.432 38.460 0.103 0.000 0.990 267 Y HN 0.071 nan 8.280 nan 0.000 0.537 268 V N -1.060 118.921 119.914 0.111 0.000 2.427 268 V HA -0.280 3.840 4.120 0.000 0.000 0.248 268 V C 2.234 178.312 176.094 -0.027 0.000 1.051 268 V CA 1.679 64.005 62.300 0.043 0.000 1.048 268 V CB -0.667 31.195 31.823 0.066 0.000 0.666 268 V HN 0.326 nan 8.190 nan 0.000 0.456 269 V N -0.617 119.297 119.914 0.001 0.000 2.379 269 V HA -0.039 4.081 4.120 0.000 0.000 0.245 269 V C 0.748 176.842 176.094 0.000 0.000 1.044 269 V CA 1.683 63.985 62.300 0.004 0.000 1.036 269 V CB -0.159 31.680 31.823 0.028 0.000 0.664 269 V HN 0.613 nan 8.190 nan 0.000 0.453 270 D N -1.186 119.218 120.400 0.006 0.000 2.470 270 D HA 0.139 4.779 4.640 0.000 0.000 0.233 270 D C 0.952 177.192 176.300 -0.100 0.000 1.372 270 D CA -0.351 53.659 54.000 0.018 0.000 0.994 270 D CB 1.294 42.234 40.800 0.234 0.000 1.377 270 D HN 0.384 nan 8.370 nan 0.000 0.586 271 Q N 1.488 121.085 119.800 -0.339 0.000 2.515 271 Q HA -0.162 4.178 4.340 0.000 0.000 0.215 271 Q C 1.440 177.362 176.000 -0.129 0.000 0.983 271 Q CA 1.393 56.843 55.803 -0.589 0.000 0.905 271 Q CB -0.517 27.898 28.738 -0.537 0.000 0.961 271 Q HN 0.347 nan 8.270 nan 0.000 0.503 272 K N 1.114 121.457 120.400 -0.095 0.000 2.442 272 K HA 0.023 4.343 4.320 0.000 0.000 0.198 272 K C 1.930 178.486 176.600 -0.075 0.000 1.042 272 K CA 1.125 57.316 56.287 -0.160 0.000 0.958 272 K CB -0.835 31.417 32.500 -0.412 0.000 0.766 272 K HN 0.222 nan 8.250 nan 0.000 0.474 273 V N -0.246 119.768 119.914 0.167 0.000 2.380 273 V HA 0.038 4.158 4.120 0.000 0.000 0.251 273 V C 1.224 177.526 176.094 0.346 0.000 1.063 273 V CA 1.597 64.118 62.300 0.370 0.000 1.055 273 V CB -0.568 31.541 31.823 0.478 0.000 0.657 273 V HN 0.886 nan 8.190 nan 0.000 0.455 274 A N -1.526 121.521 122.820 0.380 0.000 2.599 274 A HA 0.515 4.835 4.320 0.000 0.000 0.294 274 A C -0.760 176.944 177.584 0.201 0.000 1.055 274 A CA -0.673 51.515 52.037 0.251 0.000 0.683 274 A CB 0.731 19.869 19.000 0.230 0.000 1.278 274 A HN 0.266 nan 8.150 nan 0.000 0.412 275 N N -1.098 117.651 118.700 0.082 0.000 2.413 275 N HA 0.665 5.406 4.740 0.000 0.000 0.266 275 N C -0.346 175.165 175.510 0.002 0.000 1.238 275 N CA -0.175 52.910 53.050 0.057 0.000 0.972 275 N CB 1.591 40.096 38.487 0.030 0.000 1.210 275 N HN 0.891 nan 8.380 nan 0.000 0.547 276 V N -2.247 117.683 119.914 0.027 0.000 3.040 276 V HA 0.610 4.730 4.120 0.000 0.000 0.312 276 V C -1.585 174.565 176.094 0.093 0.000 1.115 276 V CA -0.861 61.457 62.300 0.029 0.000 0.998 276 V CB 2.301 34.181 31.823 0.096 0.000 1.042 276 V HN 0.490 nan 8.190 nan 0.000 0.433 277 D N 2.733 123.175 120.400 0.071 0.000 2.696 277 D HA 0.452 5.092 4.640 0.000 0.000 0.251 277 D C -2.971 173.318 176.300 -0.017 0.000 1.188 277 D CA -1.005 53.023 54.000 0.048 0.000 0.876 277 D CB 2.638 43.430 40.800 -0.012 0.000 1.334 277 D HN 0.586 nan 8.370 nan 0.000 0.540 278 P HA 0.076 nan 4.420 nan 0.000 0.266 278 P C -0.566 176.607 177.300 -0.212 0.000 1.215 278 P CA -0.141 62.770 63.100 -0.315 0.000 0.763 278 P CB 0.929 32.492 31.700 -0.228 0.000 0.806 279 V N 6.198 125.967 119.914 -0.241 0.000 2.733 279 V HA 0.301 4.421 4.120 0.000 0.000 0.306 279 V C -2.493 173.537 176.094 -0.108 0.000 1.084 279 V CA -2.110 60.101 62.300 -0.149 0.000 0.905 279 V CB 2.483 34.223 31.823 -0.138 0.000 1.010 279 V HN 0.382 nan 8.190 nan 0.000 0.424 280 P HA 0.322 nan 4.420 nan 0.000 0.279 280 P C -0.812 176.484 177.300 -0.007 0.000 1.318 280 P CA -0.048 63.111 63.100 0.098 0.000 0.819 280 P CB 0.179 31.916 31.700 0.063 0.000 0.927 281 I N 3.678 124.312 120.570 0.107 0.000 2.321 281 I HA 0.345 4.515 4.170 0.000 0.000 0.291 281 I C 0.498 176.617 176.117 0.002 0.000 0.998 281 I CA -0.233 61.007 61.300 -0.099 0.000 1.227 281 I CB 1.325 39.077 38.000 -0.413 0.000 1.368 281 I HN 0.264 nan 8.210 nan 0.000 0.466 282 D N 5.252 125.545 120.400 -0.178 0.000 2.392 282 D HA 0.627 5.267 4.640 0.000 0.000 0.246 282 D C -1.157 175.101 176.300 -0.071 0.000 1.013 282 D CA -0.367 53.575 54.000 -0.097 0.000 0.993 282 D CB 2.481 43.135 40.800 -0.243 0.000 1.219 282 D HN 0.123 nan 8.370 nan 0.000 0.538 283 V N 1.690 121.614 119.914 0.015 0.000 2.577 283 V HA 0.263 4.383 4.120 0.000 0.000 0.303 283 V C -0.198 175.900 176.094 0.008 0.000 1.042 283 V CA -0.973 61.341 62.300 0.022 0.000 0.872 283 V CB 1.879 33.778 31.823 0.126 0.000 0.998 283 V HN 0.438 nan 8.190 nan 0.000 0.423 284 V N 6.144 126.048 119.914 -0.017 0.000 2.450 284 V HA 0.054 4.175 4.120 0.000 0.000 0.281 284 V C 1.114 177.203 176.094 -0.008 0.000 1.019 284 V CA 0.787 63.074 62.300 -0.020 0.000 1.062 284 V CB 1.146 32.950 31.823 -0.032 0.000 0.979 284 V HN 0.865 nan 8.190 nan 0.000 0.477 285 V N 0.475 120.383 119.914 -0.010 0.000 3.635 285 V HA 0.292 4.412 4.120 0.000 0.000 0.266 285 V C 0.681 176.756 176.094 -0.030 0.000 1.316 285 V CA -0.013 62.277 62.300 -0.017 0.000 1.060 285 V CB 0.095 31.914 31.823 -0.007 0.000 0.820 285 V HN 0.657 nan 8.190 nan 0.000 0.447 286 D N 2.077 122.462 120.400 -0.025 0.000 2.361 286 D HA 0.201 4.841 4.640 0.000 0.000 0.239 286 D C 0.282 176.564 176.300 -0.030 0.000 1.200 286 D CA 0.078 54.061 54.000 -0.028 0.000 0.915 286 D CB 0.518 41.304 40.800 -0.024 0.000 1.170 286 D HN 0.156 nan 8.370 nan 0.000 0.444 287 K N 2.150 122.532 120.400 -0.030 0.000 2.278 287 K HA 0.115 4.435 4.320 0.000 0.000 0.237 287 K C 0.131 176.720 176.600 -0.019 0.000 1.229 287 K CA 0.013 56.284 56.287 -0.027 0.000 1.155 287 K CB -0.153 32.329 32.500 -0.030 0.000 1.590 287 K HN 0.355 nan 8.250 nan 0.000 0.290 288 Q N 0.198 119.988 119.800 -0.016 0.000 2.333 288 Q HA 0.297 4.637 4.340 0.000 0.000 0.266 288 Q C -1.720 174.270 176.000 -0.016 0.000 1.053 288 Q CA -2.092 53.700 55.803 -0.017 0.000 0.890 288 Q CB 0.789 29.514 28.738 -0.022 0.000 1.337 288 Q HN -0.057 nan 8.270 nan 0.000 0.474 289 P HA -0.127 nan 4.420 nan 0.000 0.220 289 P C 0.190 177.462 177.300 -0.047 0.000 1.148 289 P CA 1.199 64.282 63.100 -0.029 0.000 0.803 289 P CB 0.149 31.834 31.700 -0.026 0.000 0.782 290 N N -0.771 117.903 118.700 -0.044 0.000 2.320 290 N HA -0.011 4.730 4.740 0.000 0.000 0.237 290 N C -0.009 175.477 175.510 -0.041 0.000 1.129 290 N CA -0.198 52.815 53.050 -0.061 0.000 0.854 290 N CB -0.803 37.649 38.487 -0.058 0.000 1.083 290 N HN 0.150 nan 8.380 nan 0.000 0.504 291 E N 0.392 120.588 120.200 -0.006 0.000 2.529 291 E HA 0.188 4.538 4.350 0.000 0.000 0.259 291 E C 0.764 177.413 176.600 0.081 0.000 0.966 291 E CA 1.161 57.579 56.400 0.031 0.000 0.937 291 E CB -0.116 29.619 29.700 0.058 0.000 0.923 291 E HN 0.507 nan 8.360 nan 0.000 0.468 292 G N 2.476 111.301 108.800 0.042 0.000 2.217 292 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 292 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 292 G C 0.298 175.199 174.900 0.003 0.000 0.990 292 G CA 0.066 45.202 45.100 0.060 0.000 0.627 292 G HN 0.920 nan 8.290 nan 0.000 0.522 293 A N 0.725 123.523 122.820 -0.037 0.000 2.445 293 A HA 0.624 4.944 4.320 0.000 0.000 0.242 293 A C 0.890 178.429 177.584 -0.076 0.000 1.075 293 A CA 1.298 53.292 52.037 -0.071 0.000 0.777 293 A CB 0.165 19.117 19.000 -0.081 0.000 1.013 293 A HN 1.671 nan 8.150 nan 0.000 0.493 294 T N 0.024 114.511 114.554 -0.112 0.000 2.743 294 T HA 0.559 4.909 4.350 0.000 0.000 0.292 294 T C -0.140 174.454 174.700 -0.177 0.000 0.972 294 T CA -0.140 61.851 62.100 -0.182 0.000 0.967 294 T CB 0.285 68.993 68.868 -0.267 0.000 0.926 294 T HN 1.636 nan 8.240 nan 0.000 0.459 295 V N 0.751 120.561 119.914 -0.175 0.000 3.001 295 V HA 0.801 4.922 4.120 0.000 0.000 0.314 295 V C -0.035 175.949 176.094 -0.184 0.000 1.099 295 V CA -1.463 60.743 62.300 -0.157 0.000 0.989 295 V CB 1.824 33.572 31.823 -0.125 0.000 1.040 295 V HN 0.851 nan 8.190 nan 0.000 0.434 296 R N 1.004 121.407 120.500 -0.162 0.000 2.543 296 R HA 0.612 4.953 4.340 0.000 0.000 0.277 296 R C 0.262 176.443 176.300 -0.198 0.000 1.074 296 R CA 0.304 56.302 56.100 -0.169 0.000 1.076 296 R CB 0.850 31.072 30.300 -0.129 0.000 0.993 296 R HN 1.124 nan 8.270 nan 0.000 0.459 297 T N -0.001 114.390 114.554 -0.272 0.000 2.863 297 T HA 0.349 4.699 4.350 0.000 0.000 0.285 297 T C -0.467 174.086 174.700 -0.245 0.000 1.009 297 T CA -0.843 61.064 62.100 -0.322 0.000 0.989 297 T CB 1.153 69.663 68.868 -0.597 0.000 1.004 297 T HN 0.753 nan 8.240 nan 0.000 0.455 298 D N 2.300 122.599 120.400 -0.168 0.000 2.643 298 D HA 0.426 5.066 4.640 0.000 0.000 0.244 298 D C 0.590 176.847 176.300 -0.072 0.000 1.257 298 D CA -0.479 53.461 54.000 -0.101 0.000 0.831 298 D CB 0.009 40.767 40.800 -0.069 0.000 1.043 298 D HN 0.606 nan 8.370 nan 0.000 0.488 299 A N 0.489 123.247 122.820 -0.104 0.000 2.498 299 A HA 0.226 4.546 4.320 0.000 0.000 0.239 299 A C 0.473 178.083 177.584 0.044 0.000 1.068 299 A CA -0.327 51.693 52.037 -0.029 0.000 0.766 299 A CB 0.097 19.083 19.000 -0.023 0.000 1.003 299 A HN 0.251 nan 8.150 nan 0.000 0.497 300 E N 2.221 122.447 120.200 0.043 0.000 2.480 300 E HA 0.018 4.368 4.350 0.000 0.000 0.258 300 E C 0.281 176.927 176.600 0.077 0.000 0.984 300 E CA 0.926 57.355 56.400 0.048 0.000 0.930 300 E CB -0.169 29.549 29.700 0.030 0.000 0.936 300 E HN 0.613 nan 8.360 nan 0.000 0.466 301 N N 2.357 121.098 118.700 0.069 0.000 2.741 301 N HA -0.314 4.426 4.740 0.000 0.000 0.250 301 N C -1.056 174.505 175.510 0.086 0.000 1.115 301 N CA 0.694 53.781 53.050 0.061 0.000 0.724 301 N CB -1.866 36.643 38.487 0.036 0.000 1.090 301 N HN 0.497 nan 8.380 nan 0.000 0.558 302 Y N 1.956 122.250 120.300 -0.010 0.000 2.425 302 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 302 Y C -1.577 174.316 175.900 -0.012 0.000 1.157 302 Y CA -1.186 56.909 58.100 -0.008 0.000 1.372 302 Y CB 0.536 38.987 38.460 -0.016 0.000 1.253 302 Y HN 0.008 nan 8.280 nan 0.000 0.536 303 P HA 0.044 nan 4.420 nan 0.000 0.266 303 P C -0.949 176.286 177.300 -0.109 0.000 1.195 303 P CA 0.292 63.248 63.100 -0.240 0.000 0.768 303 P CB 0.451 31.965 31.700 -0.310 0.000 0.838 304 L N 2.090 123.258 121.223 -0.091 0.000 2.379 304 L HA 0.476 4.816 4.340 0.000 0.000 0.269 304 L C 0.581 177.307 176.870 -0.241 0.000 1.084 304 L CA -0.138 54.599 54.840 -0.171 0.000 0.802 304 L CB 1.033 42.916 42.059 -0.294 0.000 1.175 304 L HN 0.296 nan 8.230 nan 0.000 0.448 305 T N 1.273 115.651 114.554 -0.293 0.000 2.848 305 T HA 0.468 4.818 4.350 0.000 0.000 0.285 305 T C -0.661 173.797 174.700 -0.403 0.000 0.995 305 T CA -0.365 61.620 62.100 -0.192 0.000 0.970 305 T CB 0.831 69.739 68.868 0.066 0.000 0.976 305 T HN 0.089 nan 8.240 nan 0.000 0.441 306 F N 2.485 122.446 119.950 0.019 0.000 2.405 306 F HA 0.357 4.884 4.527 0.000 0.000 0.358 306 F C 0.502 176.234 175.800 -0.114 0.000 1.151 306 F CA -0.823 57.153 58.000 -0.039 0.000 1.161 306 F CB 0.326 39.309 39.000 -0.028 0.000 1.245 306 F HN 0.175 nan 8.300 nan 0.000 0.545 307 V N 4.032 123.911 119.914 -0.059 0.000 2.488 307 V HA 0.430 4.550 4.120 0.000 0.000 0.277 307 V C 0.663 176.616 176.094 -0.235 0.000 1.046 307 V CA -1.012 61.197 62.300 -0.151 0.000 0.986 307 V CB 0.649 32.389 31.823 -0.138 0.000 0.989 307 V HN 0.834 nan 8.190 nan 0.000 0.475 308 A N 5.968 128.498 122.820 -0.483 0.000 2.498 308 A HA 0.605 4.925 4.320 0.000 0.000 0.239 308 A C 0.517 177.904 177.584 -0.330 0.000 1.068 308 A CA -0.200 51.457 52.037 -0.632 0.000 0.766 308 A CB 0.205 18.286 19.000 -1.532 0.000 1.003 308 A HN 1.135 nan 8.150 nan 0.000 0.497 309 R N 1.674 122.055 120.500 -0.199 0.000 2.698 309 R HA 0.603 4.943 4.340 0.000 0.000 0.275 309 R C -0.253 176.023 176.300 -0.040 0.000 1.001 309 R CA -0.309 55.732 56.100 -0.097 0.000 0.896 309 R CB -0.215 30.046 30.300 -0.065 0.000 1.218 309 R HN 1.891 nan 8.270 nan 0.000 0.462 310 N N 0.927 119.619 118.700 -0.014 0.000 2.652 310 N HA -0.110 4.630 4.740 0.000 0.000 0.281 310 N C -2.509 173.031 175.510 0.049 0.000 1.084 310 N CA 0.716 53.776 53.050 0.018 0.000 0.775 310 N CB -0.563 37.933 38.487 0.014 0.000 0.923 310 N HN 0.760 nan 8.380 nan 0.000 0.558 311 P HA 0.074 nan 4.420 nan 0.000 0.269 311 P C -0.399 176.987 177.300 0.143 0.000 1.215 311 P CA 0.131 63.316 63.100 0.142 0.000 0.780 311 P CB 0.461 32.256 31.700 0.159 0.000 0.898 312 E N 1.688 122.002 120.200 0.190 0.000 1.856 312 E HA 0.145 4.496 4.350 0.000 0.000 0.263 312 E C 1.134 177.909 176.600 0.292 0.000 1.137 312 E CA -0.161 56.362 56.400 0.205 0.000 1.007 312 E CB 0.267 30.076 29.700 0.182 0.000 1.117 312 E HN 0.393 nan 8.360 nan 0.000 0.438 313 A N 3.570 126.523 122.820 0.220 0.000 1.865 313 A HA -0.258 4.063 4.320 0.000 0.000 0.217 313 A C 1.920 179.638 177.584 0.223 0.000 1.191 313 A CA 1.498 53.679 52.037 0.241 0.000 0.623 313 A CB -0.199 18.888 19.000 0.145 0.000 0.826 313 A HN 0.508 nan 8.150 nan 0.000 0.444 314 E N -1.588 118.707 120.200 0.158 0.000 2.085 314 E HA -0.211 4.139 4.350 0.000 0.000 0.194 314 E C 1.791 178.472 176.600 0.135 0.000 0.994 314 E CA 1.418 57.882 56.400 0.107 0.000 0.801 314 E CB -0.296 29.466 29.700 0.104 0.000 0.743 314 E HN 0.688 nan 8.360 nan 0.000 0.453 315 F N 0.744 120.741 119.950 0.077 0.000 2.134 315 F HA -0.204 4.323 4.527 0.000 0.000 0.299 315 F C 2.027 177.890 175.800 0.105 0.000 1.097 315 F CA 1.258 59.306 58.000 0.080 0.000 1.264 315 F CB -0.286 38.774 39.000 0.100 0.000 1.001 315 F HN 0.001 nan 8.300 nan 0.000 0.479 316 F N 0.742 120.748 119.950 0.094 0.000 2.134 316 F HA -0.157 4.370 4.527 0.000 0.000 0.299 316 F C 1.832 177.600 175.800 -0.053 0.000 1.097 316 F CA 1.688 59.693 58.000 0.007 0.000 1.264 316 F CB -0.816 38.240 39.000 0.093 0.000 1.001 316 F HN -0.031 nan 8.300 nan 0.000 0.479 317 L N 0.122 121.092 121.223 -0.422 0.000 2.083 317 L HA -0.205 4.135 4.340 0.000 0.000 0.209 317 L C 2.155 178.869 176.870 -0.260 0.000 1.083 317 L CA 1.481 55.983 54.840 -0.564 0.000 0.752 317 L CB -0.878 40.885 42.059 -0.493 0.000 0.899 317 L HN 0.150 nan 8.230 nan 0.000 0.433 318 D N -0.312 119.962 120.400 -0.211 0.000 2.149 318 D HA -0.199 4.441 4.640 0.000 0.000 0.201 318 D C 2.159 178.310 176.300 -0.249 0.000 0.972 318 D CA 1.084 54.977 54.000 -0.178 0.000 0.835 318 D CB -0.055 40.651 40.800 -0.157 0.000 0.966 318 D HN 0.316 nan 8.370 nan 0.000 0.476 319 M N 0.489 119.869 119.600 -0.367 0.000 2.080 319 M HA -0.181 4.299 4.480 0.000 0.000 0.260 319 M C 2.110 178.278 176.300 -0.220 0.000 1.068 319 M CA 1.195 56.291 55.300 -0.340 0.000 1.109 319 M CB 0.027 32.397 32.600 -0.383 0.000 1.342 319 M HN 0.010 nan 8.290 nan 0.000 0.405 320 L N 0.646 121.722 121.223 -0.245 0.000 2.027 320 L HA -0.140 4.201 4.340 0.000 0.000 0.206 320 L C 2.102 178.978 176.870 0.010 0.000 1.074 320 L CA 1.581 56.359 54.840 -0.104 0.000 0.745 320 L CB -0.985 41.003 42.059 -0.119 0.000 0.898 320 L HN 0.364 nan 8.230 nan 0.000 0.433 321 L N 0.100 121.301 121.223 -0.037 0.000 2.083 321 L HA -0.174 4.166 4.340 0.000 0.000 0.209 321 L C 2.808 179.558 176.870 -0.201 0.000 1.083 321 L CA 2.198 56.912 54.840 -0.210 0.000 0.752 321 L CB -0.639 41.215 42.059 -0.341 0.000 0.899 321 L HN 0.528 nan 8.230 nan 0.000 0.433 322 R N -2.239 118.150 120.500 -0.185 0.000 2.127 322 R HA 0.029 4.369 4.340 0.000 0.000 0.217 322 R C 1.966 178.145 176.300 -0.202 0.000 1.074 322 R CA 1.278 57.254 56.100 -0.207 0.000 0.991 322 R CB -0.699 29.493 30.300 -0.180 0.000 0.895 322 R HN 0.157 nan 8.270 nan 0.000 0.450 323 S N 1.006 116.616 115.700 -0.150 0.000 2.423 323 S HA 0.026 4.496 4.470 0.000 0.000 0.231 323 S C 1.846 176.371 174.600 -0.126 0.000 1.014 323 S CA 0.938 59.063 58.200 -0.124 0.000 0.965 323 S CB 0.016 63.163 63.200 -0.089 0.000 0.785 323 S HN 0.572 nan 8.310 nan 0.000 0.495 324 A N 1.037 123.796 122.820 -0.102 0.000 2.239 324 A HA 0.094 4.415 4.320 0.000 0.000 0.209 324 A C 1.690 179.156 177.584 -0.196 0.000 1.171 324 A CA 0.422 52.417 52.037 -0.069 0.000 0.768 324 A CB -0.176 18.890 19.000 0.111 0.000 0.790 324 A HN 0.343 nan 8.150 nan 0.000 0.478 325 R N -1.144 119.116 120.500 -0.400 0.000 2.509 325 R HA 0.276 4.616 4.340 0.000 0.000 0.300 325 R C 1.643 177.582 176.300 -0.601 0.000 0.985 325 R CA 0.556 56.079 56.100 -0.962 0.000 1.092 325 R CB 0.195 29.791 30.300 -1.172 0.000 1.237 325 R HN 0.405 nan 8.270 nan 0.000 0.546 326 A N 0.879 123.552 122.820 -0.244 0.000 2.067 326 A HA -0.059 4.261 4.320 0.000 0.000 0.219 326 A C 1.124 178.715 177.584 0.012 0.000 1.158 326 A CA 1.087 53.064 52.037 -0.101 0.000 0.661 326 A CB -0.318 18.643 19.000 -0.065 0.000 0.801 326 A HN 0.579 nan 8.150 nan 0.000 0.452 327 C N 0.000 119.349 119.300 0.082 0.000 2.653 327 C HA 0.000 4.460 4.460 0.000 0.000 0.325 327 C CA 0.000 59.129 59.018 0.184 0.000 1.963 327 C CB 0.000 27.785 27.740 0.074 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568