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 1pp9_1_R DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 2 H N 1.961 121.034 119.070 0.005 0.000 2.521 2 H HA 0.013 4.569 4.556 0.000 0.000 0.286 2 H C 1.447 176.779 175.328 0.007 0.000 1.034 2 H CA 1.690 57.742 56.048 0.006 0.000 1.278 2 H CB -0.871 28.895 29.762 0.006 0.000 1.386 2 H HN 0.619 nan 8.280 nan 0.000 0.567 3 T N -1.734 112.491 114.554 -0.547 0.000 3.160 3 T HA -0.043 4.307 4.350 0.000 0.000 0.257 3 T C 0.870 175.481 174.700 -0.149 0.000 1.147 3 T CA 0.503 62.377 62.100 -0.376 0.000 1.064 3 T CB -0.063 68.597 68.868 -0.347 0.000 0.949 3 T HN 0.201 nan 8.240 nan 0.000 0.526 4 D N 0.819 121.163 120.400 -0.094 0.000 2.339 4 D HA 0.240 4.880 4.640 0.000 0.000 0.217 4 D C 0.327 176.618 176.300 -0.016 0.000 1.050 4 D CA 0.036 54.011 54.000 -0.042 0.000 0.856 4 D CB 0.228 41.014 40.800 -0.025 0.000 0.922 4 D HN 0.488 nan 8.370 nan 0.000 0.518 5 I N 1.599 122.164 120.570 -0.008 0.000 2.337 5 I HA 0.072 4.242 4.170 0.000 0.000 0.291 5 I C 0.497 176.627 176.117 0.021 0.000 1.046 5 I CA -0.041 61.271 61.300 0.020 0.000 1.324 5 I CB 0.701 38.730 38.000 0.049 0.000 1.409 5 I HN -0.395 nan 8.210 nan 0.000 0.494 6 K N 5.918 126.332 120.400 0.024 0.000 2.324 6 K HA 0.485 4.805 4.320 0.000 0.000 0.253 6 K C -0.980 175.650 176.600 0.049 0.000 0.932 6 K CA -0.710 55.595 56.287 0.031 0.000 0.799 6 K CB 2.105 34.618 32.500 0.021 0.000 1.154 6 K HN 0.260 nan 8.250 nan 0.000 0.425 7 V N 5.318 125.274 119.914 0.070 0.000 2.585 7 V HA 0.078 4.198 4.120 0.000 0.000 0.296 7 V C -1.946 174.216 176.094 0.114 0.000 1.035 7 V CA -1.061 61.309 62.300 0.117 0.000 1.084 7 V CB 0.492 32.401 31.823 0.144 0.000 0.953 7 V HN 0.785 nan 8.190 nan 0.000 0.483 8 P HA 0.139 nan 4.420 nan 0.000 0.272 8 P C -0.702 176.611 177.300 0.021 0.000 1.240 8 P CA -0.436 62.657 63.100 -0.012 0.000 0.791 8 P CB 0.363 31.975 31.700 -0.147 0.000 0.978 9 D N 0.035 120.423 120.400 -0.021 0.000 2.383 9 D HA 0.081 4.721 4.640 0.000 0.000 0.252 9 D C -0.488 175.808 176.300 -0.006 0.000 1.166 9 D CA 0.263 54.290 54.000 0.045 0.000 0.879 9 D CB -0.040 40.773 40.800 0.021 0.000 1.164 9 D HN 0.197 nan 8.370 nan 0.000 0.462 10 F N 1.555 121.559 119.950 0.090 0.000 2.654 10 F HA 0.077 4.604 4.527 0.000 0.000 0.303 10 F C 2.321 178.209 175.800 0.147 0.000 1.099 10 F CA -0.129 57.971 58.000 0.167 0.000 1.270 10 F CB 0.153 39.228 39.000 0.126 0.000 1.024 10 F HN 0.459 nan 8.300 nan 0.000 0.548 11 S N -0.659 115.164 115.700 0.205 0.000 2.423 11 S HA -0.293 4.177 4.470 0.000 0.000 0.238 11 S C 1.773 176.409 174.600 0.061 0.000 1.028 11 S CA 2.027 60.297 58.200 0.116 0.000 1.000 11 S CB -0.393 62.842 63.200 0.059 0.000 0.797 11 S HN 0.364 nan 8.310 nan 0.000 0.487 12 D N -0.251 120.147 120.400 -0.004 0.000 2.312 12 D HA 0.027 4.667 4.640 0.000 0.000 0.211 12 D C 0.978 177.107 176.300 -0.285 0.000 0.964 12 D CA 0.797 54.680 54.000 -0.195 0.000 0.877 12 D CB -0.114 40.473 40.800 -0.356 0.000 0.924 12 D HN 0.656 nan 8.370 nan 0.000 0.515 13 Y N -0.336 120.026 120.300 0.102 0.000 2.498 13 Y HA 0.324 4.874 4.550 0.000 0.000 0.259 13 Y C 0.829 176.780 175.900 0.084 0.000 1.086 13 Y CA -0.257 57.909 58.100 0.110 0.000 1.287 13 Y CB 0.171 38.747 38.460 0.193 0.000 1.146 13 Y HN -0.347 nan 8.280 nan 0.000 0.523 14 R N 1.765 122.400 120.500 0.224 0.000 2.623 14 R HA 0.103 4.443 4.340 0.000 0.000 0.271 14 R C 0.135 176.487 176.300 0.087 0.000 1.043 14 R CA -0.096 56.083 56.100 0.132 0.000 1.083 14 R CB 0.386 30.752 30.300 0.108 0.000 0.974 14 R HN 0.134 nan 8.270 nan 0.000 0.436 15 R N 3.441 123.981 120.500 0.067 0.000 2.643 15 R HA 0.001 4.341 4.340 0.000 0.000 0.270 15 R C -1.567 174.763 176.300 0.049 0.000 1.061 15 R CA -1.389 54.747 56.100 0.061 0.000 1.107 15 R CB 0.161 30.496 30.300 0.059 0.000 0.999 15 R HN 0.447 nan 8.270 nan 0.000 0.460 16 P HA -0.227 nan 4.420 nan 0.000 0.216 16 P C 0.660 177.976 177.300 0.026 0.000 1.150 16 P CA 1.267 64.385 63.100 0.031 0.000 0.843 16 P CB 0.135 31.849 31.700 0.024 0.000 0.787 17 E N -0.043 120.174 120.200 0.027 0.000 2.409 17 E HA -0.076 4.274 4.350 0.000 0.000 0.198 17 E C 1.073 177.686 176.600 0.021 0.000 1.024 17 E CA 1.135 57.548 56.400 0.021 0.000 0.861 17 E CB -0.721 28.992 29.700 0.021 0.000 0.788 17 E HN 0.284 nan 8.360 nan 0.000 0.521 18 V N -2.015 117.914 119.914 0.025 0.000 2.915 18 V HA 0.293 4.413 4.120 0.000 0.000 0.364 18 V C 1.342 177.453 176.094 0.029 0.000 1.354 18 V CA -0.340 61.973 62.300 0.022 0.000 1.213 18 V CB -0.535 31.298 31.823 0.017 0.000 1.268 18 V HN 0.016 nan 8.190 nan 0.000 0.557 19 L N -0.454 120.787 121.223 0.030 0.000 2.375 19 L HA 0.304 4.644 4.340 0.000 0.000 0.215 19 L C 0.996 177.883 176.870 0.028 0.000 1.108 19 L CA 0.711 55.571 54.840 0.034 0.000 0.830 19 L CB 0.148 42.225 42.059 0.029 0.000 0.959 19 L HN 0.381 nan 8.230 nan 0.000 0.457 20 D N -0.177 120.237 120.400 0.022 0.000 2.347 20 D HA 0.026 4.666 4.640 0.000 0.000 0.235 20 D C 1.141 177.452 176.300 0.019 0.000 1.149 20 D CA 0.058 54.069 54.000 0.018 0.000 0.850 20 D CB 1.528 42.336 40.800 0.014 0.000 1.061 20 D HN 0.029 nan 8.370 nan 0.000 0.487 21 S N 1.399 117.111 115.700 0.021 0.000 2.555 21 S HA -0.132 4.338 4.470 0.000 0.000 0.230 21 S C 1.437 176.046 174.600 0.015 0.000 0.978 21 S CA 0.964 59.176 58.200 0.020 0.000 0.934 21 S CB -0.293 62.922 63.200 0.024 0.000 0.766 21 S HN 0.493 nan 8.310 nan 0.000 0.533 22 T N -1.544 113.018 114.554 0.013 0.000 3.122 22 T HA 0.360 4.710 4.350 0.000 0.000 0.250 22 T C 0.221 174.926 174.700 0.009 0.000 1.067 22 T CA -0.531 61.575 62.100 0.010 0.000 0.966 22 T CB 0.006 68.879 68.868 0.009 0.000 1.002 22 T HN 0.048 nan 8.240 nan 0.000 0.542 23 K N 1.480 121.886 120.400 0.010 0.000 2.318 23 K HA 0.541 4.861 4.320 0.000 0.000 0.249 23 K C -0.484 176.121 176.600 0.008 0.000 0.942 23 K CA -0.600 55.692 56.287 0.009 0.000 0.808 23 K CB 2.055 34.560 32.500 0.009 0.000 1.189 23 K HN 0.120 nan 8.250 nan 0.000 0.428 24 S N 0.454 116.159 115.700 0.007 0.000 2.531 24 S HA 0.057 4.527 4.470 0.000 0.000 0.279 24 S C 0.872 175.476 174.600 0.007 0.000 1.305 24 S CA -0.134 58.070 58.200 0.007 0.000 1.058 24 S CB 0.427 63.631 63.200 0.006 0.000 0.899 24 S HN 0.505 nan 8.310 nan 0.000 0.493 25 S N 3.831 119.535 115.700 0.006 0.000 2.522 25 S HA 0.070 4.541 4.470 0.000 0.000 0.227 25 S C 1.673 176.277 174.600 0.007 0.000 0.986 25 S CA 0.334 58.538 58.200 0.006 0.000 0.929 25 S CB -0.048 63.153 63.200 0.002 0.000 0.769 25 S HN 0.710 nan 8.310 nan 0.000 0.529 26 K N 1.144 121.549 120.400 0.008 0.000 2.211 26 K HA -0.066 4.255 4.320 0.000 0.000 0.203 26 K C 1.603 178.210 176.600 0.012 0.000 1.050 26 K CA 0.922 57.215 56.287 0.010 0.000 0.945 26 K CB -0.039 32.466 32.500 0.009 0.000 0.732 26 K HN 0.468 nan 8.250 nan 0.000 0.451 27 E N 0.061 120.267 120.200 0.010 0.000 2.333 27 E HA -0.123 4.227 4.350 0.000 0.000 0.198 27 E C 1.482 178.090 176.600 0.012 0.000 1.007 27 E CA 1.363 57.769 56.400 0.010 0.000 0.845 27 E CB 0.118 29.823 29.700 0.008 0.000 0.766 27 E HN 0.269 nan 8.360 nan 0.000 0.507 28 S N -0.729 114.979 115.700 0.014 0.000 2.603 28 S HA 0.053 4.523 4.470 0.000 0.000 0.232 28 S C 1.783 176.396 174.600 0.022 0.000 1.016 28 S CA 0.144 58.354 58.200 0.017 0.000 0.976 28 S CB 0.399 63.609 63.200 0.017 0.000 0.921 28 S HN 0.178 nan 8.310 nan 0.000 0.516 29 S N 2.905 118.618 115.700 0.020 0.000 2.359 29 S HA -0.174 4.297 4.470 0.000 0.000 0.224 29 S C 1.662 176.284 174.600 0.037 0.000 1.035 29 S CA 1.247 59.461 58.200 0.023 0.000 1.018 29 S CB -0.758 62.454 63.200 0.021 0.000 0.876 29 S HN 0.633 nan 8.310 nan 0.000 0.448 30 E N 1.782 122.007 120.200 0.041 0.000 2.110 30 E HA -0.042 4.308 4.350 0.000 0.000 0.193 30 E C 2.430 179.068 176.600 0.063 0.000 0.988 30 E CA 0.987 57.421 56.400 0.057 0.000 0.804 30 E CB -0.396 29.331 29.700 0.046 0.000 0.745 30 E HN 0.732 nan 8.360 nan 0.000 0.458 31 A N 1.488 124.337 122.820 0.048 0.000 1.897 31 A HA -0.138 4.182 4.320 0.000 0.000 0.215 31 A C 2.077 179.710 177.584 0.081 0.000 1.181 31 A CA 0.988 53.055 52.037 0.050 0.000 0.620 31 A CB -0.250 18.766 19.000 0.026 0.000 0.821 31 A HN 0.056 nan 8.150 nan 0.000 0.443 32 R N -0.231 120.308 120.500 0.066 0.000 2.075 32 R HA -0.047 4.293 4.340 0.000 0.000 0.232 32 R C 2.131 178.443 176.300 0.021 0.000 1.126 32 R CA 1.511 57.654 56.100 0.071 0.000 0.963 32 R CB -0.226 30.093 30.300 0.032 0.000 0.858 32 R HN 0.459 nan 8.270 nan 0.000 0.435 33 K N -0.253 120.144 120.400 -0.005 0.000 2.103 33 K HA -0.038 4.282 4.320 0.000 0.000 0.204 33 K C 2.145 178.756 176.600 0.017 0.000 1.052 33 K CA 1.176 57.403 56.287 -0.102 0.000 0.945 33 K CB -0.147 32.391 32.500 0.064 0.000 0.722 33 K HN 0.264 nan 8.250 nan 0.000 0.443 34 G N 0.996 109.879 108.800 0.137 0.000 2.418 34 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 34 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 34 G C 1.326 176.358 174.900 0.220 0.000 1.158 34 G CA 0.366 45.578 45.100 0.188 0.000 0.771 34 G HN 0.280 nan 8.290 nan 0.000 0.545 35 F N 1.552 121.499 119.950 -0.005 0.000 2.075 35 F HA -0.140 4.387 4.527 0.000 0.000 0.297 35 F C 2.948 178.728 175.800 -0.034 0.000 1.113 35 F CA 1.305 59.296 58.000 -0.016 0.000 1.218 35 F CB 0.180 39.164 39.000 -0.027 0.000 0.984 35 F HN 0.187 nan 8.300 nan 0.000 0.472 36 S N -0.274 115.335 115.700 -0.151 0.000 2.368 36 S HA -0.202 4.268 4.470 0.000 0.000 0.224 36 S C 1.478 175.994 174.600 -0.139 0.000 1.029 36 S CA 1.156 59.164 58.200 -0.320 0.000 0.988 36 S CB -0.638 62.306 63.200 -0.427 0.000 0.838 36 S HN 0.410 nan 8.310 nan 0.000 0.462 37 Y N 1.270 121.570 120.300 -0.000 0.000 2.352 37 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 37 Y C 2.081 177.997 175.900 0.026 0.000 1.136 37 Y CA -0.209 57.896 58.100 0.008 0.000 1.227 37 Y CB -0.705 37.765 38.460 0.017 0.000 0.991 37 Y HN 0.197 nan 8.280 nan 0.000 0.545 38 L N -0.860 120.485 121.223 0.203 0.000 2.093 38 L HA -0.095 4.245 4.340 0.000 0.000 0.208 38 L C 2.061 179.003 176.870 0.120 0.000 1.085 38 L CA 1.333 56.270 54.840 0.162 0.000 0.755 38 L CB -0.818 41.358 42.059 0.195 0.000 0.904 38 L HN 0.003 nan 8.230 nan 0.000 0.435 39 V N -0.487 119.477 119.914 0.084 0.000 2.343 39 V HA -0.271 3.849 4.120 0.000 0.000 0.247 39 V C 2.467 178.583 176.094 0.037 0.000 1.051 39 V CA 2.189 64.508 62.300 0.031 0.000 1.036 39 V CB -0.952 30.826 31.823 -0.075 0.000 0.654 39 V HN 0.553 nan 8.190 nan 0.000 0.451 40 T N 0.342 114.931 114.554 0.059 0.000 2.777 40 T HA -0.132 4.219 4.350 0.000 0.000 0.266 40 T C 2.062 176.800 174.700 0.063 0.000 1.040 40 T CA 1.580 63.722 62.100 0.070 0.000 1.141 40 T CB -0.398 68.549 68.868 0.131 0.000 0.868 40 T HN 0.562 nan 8.240 nan 0.000 0.444 41 A N 1.319 124.184 122.820 0.074 0.000 1.902 41 A HA -0.109 4.212 4.320 0.000 0.000 0.217 41 A C 2.560 180.170 177.584 0.044 0.000 1.181 41 A CA 2.012 54.081 52.037 0.053 0.000 0.623 41 A CB -1.225 17.808 19.000 0.056 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.443 42 T N -0.153 114.430 114.554 0.049 0.000 2.708 42 T HA -0.119 4.231 4.350 0.000 0.000 0.266 42 T C 2.023 176.743 174.700 0.033 0.000 1.037 42 T CA 1.928 64.051 62.100 0.039 0.000 1.146 42 T CB -0.597 68.297 68.868 0.043 0.000 0.865 42 T HN 0.552 nan 8.240 nan 0.000 0.435 43 T N 1.975 116.549 114.554 0.033 0.000 2.720 43 T HA -0.132 4.218 4.350 0.000 0.000 0.268 43 T C 2.248 176.968 174.700 0.032 0.000 1.037 43 T CA 1.751 63.868 62.100 0.029 0.000 1.144 43 T CB -0.735 68.147 68.868 0.023 0.000 0.864 43 T HN 0.419 nan 8.240 nan 0.000 0.444 44 T N 1.608 116.181 114.554 0.032 0.000 2.867 44 T HA -0.041 4.309 4.350 0.000 0.000 0.268 44 T C 2.150 176.873 174.700 0.038 0.000 1.057 44 T CA 0.646 62.764 62.100 0.030 0.000 1.136 44 T CB -0.442 68.441 68.868 0.025 0.000 0.874 44 T HN 0.150 nan 8.240 nan 0.000 0.466 45 V N 1.416 121.354 119.914 0.040 0.000 2.358 45 V HA -0.072 4.048 4.120 0.000 0.000 0.246 45 V C 2.857 178.996 176.094 0.074 0.000 1.047 45 V CA 2.003 64.332 62.300 0.049 0.000 1.035 45 V CB -1.226 30.618 31.823 0.035 0.000 0.658 45 V HN 0.585 nan 8.190 nan 0.000 0.452 46 G N -0.525 108.311 108.800 0.061 0.000 2.422 46 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 46 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 46 G C 1.646 176.622 174.900 0.127 0.000 1.146 46 G CA 1.171 46.321 45.100 0.084 0.000 0.769 46 G HN 0.389 nan 8.290 nan 0.000 0.547 47 V N 1.361 121.323 119.914 0.080 0.000 2.427 47 V HA -0.067 4.054 4.120 0.000 0.000 0.248 47 V C 3.276 179.405 176.094 0.060 0.000 1.051 47 V CA 1.810 64.147 62.300 0.062 0.000 1.048 47 V CB -0.622 31.221 31.823 0.034 0.000 0.666 47 V HN 0.460 nan 8.190 nan 0.000 0.456 48 A N -0.696 122.164 122.820 0.066 0.000 1.933 48 A HA -0.271 4.050 4.320 0.000 0.000 0.218 48 A C 2.159 179.783 177.584 0.067 0.000 1.175 48 A CA 2.053 54.122 52.037 0.052 0.000 0.628 48 A CB -0.758 18.274 19.000 0.053 0.000 0.814 48 A HN 0.658 nan 8.150 nan 0.000 0.444 49 Y N 0.616 120.918 120.300 0.003 0.000 2.181 49 Y HA -0.082 4.468 4.550 0.000 0.000 0.288 49 Y C 2.571 178.475 175.900 0.007 0.000 1.146 49 Y CA 1.357 59.460 58.100 0.006 0.000 1.164 49 Y CB -0.478 37.986 38.460 0.008 0.000 0.982 49 Y HN 0.297 nan 8.280 nan 0.000 0.515 50 A N 0.562 123.395 122.820 0.023 0.000 1.873 50 A HA -0.037 4.283 4.320 0.000 0.000 0.215 50 A C 2.419 179.943 177.584 -0.100 0.000 1.186 50 A CA 1.719 53.722 52.037 -0.057 0.000 0.616 50 A CB -1.509 17.527 19.000 0.060 0.000 0.823 50 A HN 0.608 nan 8.150 nan 0.000 0.442 51 A N 0.059 122.844 122.820 -0.059 0.000 1.902 51 A HA -0.179 4.141 4.320 0.000 0.000 0.217 51 A C 2.122 179.655 177.584 -0.085 0.000 1.181 51 A CA 2.094 54.092 52.037 -0.066 0.000 0.623 51 A CB -0.485 18.489 19.000 -0.044 0.000 0.818 51 A HN 0.591 nan 8.150 nan 0.000 0.443 52 K N -0.219 120.120 120.400 -0.100 0.000 2.063 52 K HA -0.188 4.132 4.320 0.000 0.000 0.208 52 K C 1.849 178.375 176.600 -0.124 0.000 1.048 52 K CA 1.688 57.914 56.287 -0.102 0.000 0.928 52 K CB -0.253 32.186 32.500 -0.101 0.000 0.713 52 K HN 0.494 nan 8.250 nan 0.000 0.442 53 N N 0.335 118.909 118.700 -0.209 0.000 2.106 53 N HA -0.139 4.601 4.740 0.000 0.000 0.188 53 N C 1.919 177.391 175.510 -0.063 0.000 1.029 53 N CA 1.443 54.384 53.050 -0.182 0.000 0.848 53 N CB -0.163 38.136 38.487 -0.313 0.000 1.007 53 N HN 0.029 nan 8.380 nan 0.000 0.423 54 V N 1.460 121.345 119.914 -0.048 0.000 2.255 54 V HA -0.195 3.925 4.120 0.000 0.000 0.247 54 V C 2.555 178.699 176.094 0.083 0.000 1.051 54 V CA 1.337 63.659 62.300 0.036 0.000 1.018 54 V CB -0.546 31.256 31.823 -0.036 0.000 0.641 54 V HN 0.050 nan 8.190 nan 0.000 0.445 55 V N 0.936 120.839 119.914 -0.019 0.000 2.287 55 V HA -0.257 3.863 4.120 0.000 0.000 0.248 55 V C 2.728 178.862 176.094 0.067 0.000 1.053 55 V CA 2.453 64.746 62.300 -0.012 0.000 1.027 55 V CB -0.919 30.875 31.823 -0.048 0.000 0.646 55 V HN 0.785 nan 8.190 nan 0.000 0.447 56 S N -0.634 115.085 115.700 0.032 0.000 2.423 56 S HA -0.268 4.202 4.470 0.000 0.000 0.231 56 S C 1.867 176.501 174.600 0.056 0.000 1.014 56 S CA 1.570 59.789 58.200 0.031 0.000 0.965 56 S CB -0.402 62.794 63.200 -0.006 0.000 0.785 56 S HN 0.699 nan 8.310 nan 0.000 0.495 57 Q N -0.383 119.473 119.800 0.093 0.000 2.083 57 Q HA 0.066 4.406 4.340 0.000 0.000 0.198 57 Q C 1.692 177.724 176.000 0.055 0.000 0.969 57 Q CA 1.419 57.260 55.803 0.063 0.000 0.838 57 Q CB -0.276 28.502 28.738 0.067 0.000 0.900 57 Q HN 0.605 nan 8.270 nan 0.000 0.436 58 F N -0.200 119.732 119.950 -0.031 0.000 2.113 58 F HA -0.204 4.323 4.527 0.000 0.000 0.297 58 F C 2.259 178.045 175.800 -0.024 0.000 1.103 58 F CA 0.780 58.765 58.000 -0.025 0.000 1.248 58 F CB -0.673 38.313 39.000 -0.024 0.000 0.999 58 F HN -0.134 nan 8.300 nan 0.000 0.475 59 V N -1.044 118.968 119.914 0.164 0.000 2.332 59 V HA -0.328 3.792 4.120 0.000 0.000 0.248 59 V C 2.566 178.676 176.094 0.028 0.000 1.055 59 V CA 2.164 64.509 62.300 0.075 0.000 1.038 59 V CB -0.947 30.906 31.823 0.049 0.000 0.651 59 V HN 0.422 nan 8.190 nan 0.000 0.450 60 S N 0.377 116.086 115.700 0.015 0.000 2.399 60 S HA -0.196 4.274 4.470 0.000 0.000 0.231 60 S C 2.253 176.832 174.600 -0.036 0.000 1.022 60 S CA 1.888 60.080 58.200 -0.014 0.000 0.983 60 S CB -0.407 62.782 63.200 -0.018 0.000 0.803 60 S HN 0.853 nan 8.310 nan 0.000 0.480 61 S N 0.669 116.332 115.700 -0.061 0.000 2.442 61 S HA -0.028 4.443 4.470 0.000 0.000 0.236 61 S C 1.760 176.325 174.600 -0.058 0.000 1.007 61 S CA 1.174 59.321 58.200 -0.089 0.000 0.965 61 S CB -0.518 62.582 63.200 -0.166 0.000 0.773 61 S HN 0.598 nan 8.310 nan 0.000 0.504 62 M N 1.454 121.034 119.600 -0.033 0.000 2.506 62 M HA 0.173 4.653 4.480 0.000 0.000 0.260 62 M C 0.580 176.865 176.300 -0.025 0.000 1.104 62 M CA 0.051 55.338 55.300 -0.023 0.000 1.112 62 M CB -0.081 32.516 32.600 -0.006 0.000 1.401 62 M HN 0.173 nan 8.290 nan 0.000 0.473 63 S N 0.978 116.662 115.700 -0.027 0.000 2.600 63 S HA 0.419 4.889 4.470 0.000 0.000 0.265 63 S C 0.284 174.863 174.600 -0.035 0.000 1.325 63 S CA -0.824 57.359 58.200 -0.029 0.000 1.002 63 S CB 0.810 63.994 63.200 -0.027 0.000 0.921 63 S HN 0.421 nan 8.310 nan 0.000 0.554 64 A N 2.433 125.231 122.820 -0.037 0.000 2.591 64 A HA 0.235 4.555 4.320 0.000 0.000 0.244 64 A C 0.874 178.434 177.584 -0.040 0.000 1.031 64 A CA -0.067 51.945 52.037 -0.041 0.000 0.767 64 A CB -0.602 18.370 19.000 -0.047 0.000 0.942 64 A HN 0.882 nan 8.150 nan 0.000 0.514 65 S N 2.388 118.063 115.700 -0.040 0.000 2.600 65 S HA 0.482 4.952 4.470 0.000 0.000 0.265 65 S C 1.480 176.057 174.600 -0.038 0.000 1.325 65 S CA -0.226 57.951 58.200 -0.039 0.000 1.002 65 S CB 1.130 64.307 63.200 -0.038 0.000 0.921 65 S HN 1.716 nan 8.310 nan 0.000 0.554 66 A N 1.494 124.293 122.820 -0.035 0.000 1.948 66 A HA -0.214 4.106 4.320 0.000 0.000 0.220 66 A C 1.919 179.485 177.584 -0.031 0.000 1.177 66 A CA 1.917 53.935 52.037 -0.032 0.000 0.636 66 A CB -1.191 17.792 19.000 -0.029 0.000 0.815 66 A HN 0.992 nan 8.150 nan 0.000 0.449 67 D N -0.173 120.209 120.400 -0.031 0.000 2.178 67 D HA -0.092 4.548 4.640 0.000 0.000 0.202 67 D C 1.741 178.020 176.300 -0.034 0.000 0.974 67 D CA 1.434 55.417 54.000 -0.029 0.000 0.841 67 D CB -0.815 39.970 40.800 -0.025 0.000 0.953 67 D HN 0.280 nan 8.370 nan 0.000 0.478 68 V N 0.992 120.883 119.914 -0.040 0.000 2.548 68 V HA -0.139 3.981 4.120 0.000 0.000 0.249 68 V C 2.629 178.687 176.094 -0.060 0.000 1.055 68 V CA 0.884 63.154 62.300 -0.050 0.000 1.065 68 V CB -0.435 31.358 31.823 -0.050 0.000 0.681 68 V HN 0.194 nan 8.190 nan 0.000 0.462 69 L N 0.291 121.482 121.223 -0.053 0.000 2.395 69 L HA 0.156 4.496 4.340 0.000 0.000 0.218 69 L C 1.642 178.480 176.870 -0.054 0.000 1.130 69 L CA 0.438 55.244 54.840 -0.057 0.000 0.826 69 L CB -0.469 41.562 42.059 -0.046 0.000 0.941 69 L HN 0.277 nan 8.230 nan 0.000 0.451 70 A N 1.281 124.075 122.820 -0.044 0.000 2.897 70 A HA 0.319 4.639 4.320 0.000 0.000 0.287 70 A C 0.316 177.877 177.584 -0.038 0.000 1.748 70 A CA 0.185 52.202 52.037 -0.034 0.000 1.397 70 A CB -0.645 18.340 19.000 -0.024 0.000 1.049 70 A HN 0.216 nan 8.150 nan 0.000 0.592 71 M N 1.510 121.083 119.600 -0.046 0.000 2.613 71 M HA 0.564 5.044 4.480 0.000 0.000 0.301 71 M C 0.583 176.884 176.300 0.001 0.000 1.205 71 M CA -0.233 55.036 55.300 -0.052 0.000 0.950 71 M CB 1.984 34.517 32.600 -0.112 0.000 1.585 71 M HN 0.696 nan 8.290 nan 0.000 0.490 72 S N -0.753 114.978 115.700 0.052 0.000 2.752 72 S HA 0.622 5.092 4.470 0.000 0.000 0.284 72 S C -1.234 173.520 174.600 0.257 0.000 1.189 72 S CA -1.276 56.990 58.200 0.110 0.000 0.835 72 S CB 1.646 64.894 63.200 0.080 0.000 1.192 72 S HN 0.616 nan 8.310 nan 0.000 0.506 73 K N -0.052 120.462 120.400 0.190 0.000 2.109 73 K HA 0.659 4.979 4.320 0.000 0.000 0.243 73 K C -0.870 175.761 176.600 0.051 0.000 1.006 73 K CA -0.721 55.670 56.287 0.174 0.000 0.917 73 K CB 0.995 33.517 32.500 0.038 0.000 1.081 73 K HN 0.607 nan 8.250 nan 0.000 0.468 74 I N 0.597 121.032 120.570 -0.224 0.000 2.582 74 I HA 0.180 4.350 4.170 0.000 0.000 0.292 74 I C -1.111 174.775 176.117 -0.386 0.000 1.066 74 I CA -0.560 60.536 61.300 -0.340 0.000 1.053 74 I CB 1.857 39.489 38.000 -0.614 0.000 1.241 74 I HN 0.584 nan 8.210 nan 0.000 0.421 75 E N 7.397 127.415 120.200 -0.303 0.000 2.179 75 E HA 0.556 4.906 4.350 0.000 0.000 0.275 75 E C -1.202 175.177 176.600 -0.367 0.000 0.945 75 E CA -0.654 55.570 56.400 -0.293 0.000 0.792 75 E CB 2.636 32.223 29.700 -0.188 0.000 1.125 75 E HN 0.443 nan 8.360 nan 0.000 0.397 76 I N 2.632 122.960 120.570 -0.404 0.000 2.447 76 I HA 0.194 4.364 4.170 0.000 0.000 0.287 76 I C -0.213 175.723 176.117 -0.301 0.000 1.023 76 I CA -0.781 60.244 61.300 -0.458 0.000 1.083 76 I CB 1.818 39.413 38.000 -0.674 0.000 1.245 76 I HN 0.259 nan 8.210 nan 0.000 0.434 77 K N 6.465 126.748 120.400 -0.194 0.000 2.336 77 K HA 0.244 4.564 4.320 0.000 0.000 0.290 77 K C 0.663 177.209 176.600 -0.090 0.000 1.067 77 K CA -0.171 56.050 56.287 -0.109 0.000 0.962 77 K CB 0.598 33.074 32.500 -0.041 0.000 1.008 77 K HN 0.689 nan 8.250 nan 0.000 0.467 78 L N 2.838 123.969 121.223 -0.154 0.000 2.201 78 L HA -0.149 4.191 4.340 0.000 0.000 0.212 78 L C 2.115 179.047 176.870 0.103 0.000 1.105 78 L CA 1.024 55.748 54.840 -0.193 0.000 0.775 78 L CB -0.324 41.470 42.059 -0.441 0.000 0.913 78 L HN 0.704 nan 8.230 nan 0.000 0.440 79 S N -1.890 113.867 115.700 0.096 0.000 2.555 79 S HA -0.105 4.365 4.470 0.000 0.000 0.230 79 S C 1.197 175.891 174.600 0.158 0.000 0.978 79 S CA 0.678 58.967 58.200 0.149 0.000 0.934 79 S CB -0.230 63.027 63.200 0.095 0.000 0.766 79 S HN 0.366 nan 8.310 nan 0.000 0.533 80 D N 1.155 121.644 120.400 0.149 0.000 2.350 80 D HA 0.270 4.910 4.640 0.000 0.000 0.213 80 D C 0.130 176.545 176.300 0.192 0.000 1.031 80 D CA 0.218 54.305 54.000 0.145 0.000 0.861 80 D CB 0.199 41.072 40.800 0.122 0.000 0.926 80 D HN 0.491 nan 8.370 nan 0.000 0.520 81 I N 2.767 123.513 120.570 0.294 0.000 2.310 81 I HA 0.214 4.384 4.170 0.000 0.000 0.287 81 I C -2.341 174.032 176.117 0.428 0.000 1.073 81 I CA -1.949 59.570 61.300 0.364 0.000 1.216 81 I CB 1.169 39.469 38.000 0.500 0.000 1.415 81 I HN -0.393 nan 8.210 nan 0.000 0.480 82 P HA 0.000 nan 4.420 nan 0.000 0.269 82 P C -0.116 177.111 177.300 -0.121 0.000 1.215 82 P CA -0.302 62.841 63.100 0.070 0.000 0.780 82 P CB 0.565 32.272 31.700 0.012 0.000 0.898 83 E N 1.078 120.969 120.200 -0.516 0.000 2.452 83 E HA 0.167 4.517 4.350 0.000 0.000 0.261 83 E C 1.075 177.460 176.600 -0.357 0.000 0.987 83 E CA 0.944 56.816 56.400 -0.880 0.000 0.926 83 E CB -0.463 28.796 29.700 -0.734 0.000 0.934 83 E HN 0.752 nan 8.360 nan 0.000 0.452 84 G N 3.891 112.531 108.800 -0.267 0.000 2.195 84 G HA2 -0.312 3.649 3.960 0.000 0.000 0.246 84 G HA3 -0.312 3.649 3.960 0.000 0.000 0.246 84 G C 0.216 175.061 174.900 -0.091 0.000 0.984 84 G CA 0.486 45.499 45.100 -0.146 0.000 0.633 84 G HN 0.551 nan 8.290 nan 0.000 0.525 85 K N 0.448 120.817 120.400 -0.051 0.000 2.130 85 K HA 0.519 4.840 4.320 0.000 0.000 0.268 85 K C -0.577 176.038 176.600 0.025 0.000 0.983 85 K CA -0.696 55.584 56.287 -0.013 0.000 0.893 85 K CB 0.561 33.071 32.500 0.016 0.000 1.066 85 K HN 0.121 nan 8.250 nan 0.000 0.450 86 N N 3.852 122.527 118.700 -0.040 0.000 2.444 86 N HA 0.213 4.953 4.740 0.000 0.000 0.262 86 N C -1.312 174.135 175.510 -0.106 0.000 0.974 86 N CA -0.586 52.426 53.050 -0.064 0.000 0.933 86 N CB 0.789 39.166 38.487 -0.185 0.000 1.137 86 N HN 0.453 nan 8.380 nan 0.000 0.498 87 M N 3.760 123.336 119.600 -0.040 0.000 2.238 87 M HA 0.649 5.129 4.480 0.000 0.000 0.350 87 M C -1.119 175.032 176.300 -0.248 0.000 1.138 87 M CA -0.710 54.485 55.300 -0.175 0.000 1.040 87 M CB 1.367 33.903 32.600 -0.107 0.000 1.639 87 M HN 0.570 nan 8.290 nan 0.000 0.451 88 A N 4.863 127.457 122.820 -0.377 0.000 2.318 88 A HA 0.834 5.154 4.320 0.000 0.000 0.324 88 A C -1.582 175.746 177.584 -0.428 0.000 1.170 88 A CA -0.425 51.532 52.037 -0.133 0.000 0.810 88 A CB 0.334 19.374 19.000 0.067 0.000 1.198 88 A HN 0.743 nan 8.150 nan 0.000 0.484 89 F N 0.650 120.694 119.950 0.156 0.000 2.577 89 F HA 0.574 5.101 4.527 0.000 0.000 0.318 89 F C 0.268 176.145 175.800 0.129 0.000 1.065 89 F CA -0.854 57.207 58.000 0.101 0.000 0.929 89 F CB 2.270 41.296 39.000 0.044 0.000 1.237 89 F HN 0.499 nan 8.300 nan 0.000 0.468 90 K N 1.806 122.388 120.400 0.304 0.000 2.248 90 K HA 0.370 4.690 4.320 0.000 0.000 0.281 90 K C -1.900 174.888 176.600 0.314 0.000 1.054 90 K CA -0.123 56.301 56.287 0.227 0.000 0.903 90 K CB 0.519 33.108 32.500 0.148 0.000 1.077 90 K HN 0.609 nan 8.250 nan 0.000 0.474 91 W N 5.043 126.369 121.300 0.042 0.000 3.259 91 W HA 0.340 5.000 4.660 0.000 0.000 0.331 91 W C -0.639 175.872 176.519 -0.013 0.000 1.144 91 W CA -0.839 56.512 57.345 0.010 0.000 1.227 91 W CB 1.113 30.575 29.460 0.003 0.000 1.371 91 W HN 0.784 nan 8.180 nan 0.000 0.491 92 R N 4.100 124.253 120.500 -0.579 0.000 3.484 92 R HA -0.206 4.134 4.340 0.000 0.000 0.260 92 R C 1.180 177.284 176.300 -0.328 0.000 1.053 92 R CA 1.737 57.460 56.100 -0.628 0.000 0.703 92 R CB -1.422 28.192 30.300 -1.142 0.000 1.089 92 R HN 1.502 nan 8.270 nan 0.000 0.459 93 G N -1.288 107.412 108.800 -0.168 0.000 2.268 93 G HA2 -0.356 3.604 3.960 0.000 0.000 0.240 93 G HA3 -0.356 3.604 3.960 0.000 0.000 0.240 93 G C 0.138 174.999 174.900 -0.066 0.000 1.010 93 G CA 0.761 45.801 45.100 -0.100 0.000 0.618 93 G HN 0.419 nan 8.290 nan 0.000 0.516 94 K N 0.389 120.748 120.400 -0.068 0.000 2.331 94 K HA 0.634 4.954 4.320 0.000 0.000 0.238 94 K C -3.099 173.513 176.600 0.020 0.000 1.058 94 K CA -2.285 53.977 56.287 -0.043 0.000 0.871 94 K CB 1.699 34.147 32.500 -0.088 0.000 1.292 94 K HN -0.032 nan 8.250 nan 0.000 0.470 95 P HA 0.151 nan 4.420 nan 0.000 0.280 95 P C -1.412 175.861 177.300 -0.045 0.000 1.244 95 P CA -0.454 62.641 63.100 -0.008 0.000 0.784 95 P CB 0.546 32.188 31.700 -0.097 0.000 0.913 96 L N 4.724 126.039 121.223 0.153 0.000 2.319 96 L HA 0.561 4.901 4.340 0.000 0.000 0.281 96 L C -1.533 175.553 176.870 0.361 0.000 1.005 96 L CA -0.443 54.510 54.840 0.188 0.000 0.828 96 L CB 0.157 42.375 42.059 0.265 0.000 1.227 96 L HN 0.074 nan 8.230 nan 0.000 0.415 97 F N 5.004 125.010 119.950 0.093 0.000 2.408 97 F HA 0.551 5.078 4.527 0.000 0.000 0.344 97 F C 0.161 176.037 175.800 0.126 0.000 1.112 97 F CA -1.009 57.052 58.000 0.102 0.000 1.096 97 F CB 1.753 40.789 39.000 0.060 0.000 1.129 97 F HN 0.125 nan 8.300 nan 0.000 0.486 98 V N 4.987 125.123 119.914 0.370 0.000 2.380 98 V HA 0.411 4.532 4.120 0.000 0.000 0.286 98 V C -0.201 176.104 176.094 0.351 0.000 1.015 98 V CA -0.817 61.660 62.300 0.295 0.000 0.834 98 V CB 1.563 33.551 31.823 0.276 0.000 1.009 98 V HN 0.674 nan 8.190 nan 0.000 0.428 99 R N 2.807 123.531 120.500 0.373 0.000 2.387 99 R HA 0.452 4.792 4.340 0.000 0.000 0.314 99 R C -0.560 175.943 176.300 0.337 0.000 0.958 99 R CA -0.651 55.636 56.100 0.311 0.000 0.846 99 R CB 1.008 31.446 30.300 0.230 0.000 1.147 99 R HN 0.866 nan 8.270 nan 0.000 0.447 100 H N 4.885 123.993 119.070 0.064 0.000 2.761 100 H HA 0.222 4.779 4.556 0.000 0.000 0.284 100 H C -0.334 174.828 175.328 -0.277 0.000 1.105 100 H CA -0.609 55.198 56.048 -0.401 0.000 1.352 100 H CB 0.444 29.945 29.762 -0.436 0.000 1.423 100 H HN 0.365 nan 8.280 nan 0.000 0.464 101 R N 2.703 123.177 120.500 -0.044 0.000 2.490 101 R HA 0.137 4.477 4.340 0.000 0.000 0.278 101 R C 0.382 176.621 176.300 -0.101 0.000 1.069 101 R CA -0.408 55.660 56.100 -0.054 0.000 1.080 101 R CB 1.080 31.374 30.300 -0.010 0.000 1.030 101 R HN 0.622 nan 8.270 nan 0.000 0.491 102 T N -1.962 112.530 114.554 -0.104 0.000 2.824 102 T HA 0.130 4.480 4.350 0.000 0.000 0.277 102 T C 1.170 175.830 174.700 -0.067 0.000 0.975 102 T CA -0.846 61.187 62.100 -0.112 0.000 0.966 102 T CB 1.449 70.255 68.868 -0.105 0.000 1.054 102 T HN 0.618 nan 8.240 nan 0.000 0.533 103 K N 0.742 121.106 120.400 -0.060 0.000 2.026 103 K HA -0.151 4.169 4.320 0.000 0.000 0.208 103 K C 2.230 178.817 176.600 -0.022 0.000 1.048 103 K CA 1.522 57.788 56.287 -0.035 0.000 0.929 103 K CB -0.248 32.233 32.500 -0.032 0.000 0.713 103 K HN 0.752 nan 8.250 nan 0.000 0.439 104 K N 0.331 120.715 120.400 -0.027 0.000 2.103 104 K HA -0.185 4.135 4.320 0.000 0.000 0.207 104 K C 1.723 178.318 176.600 -0.009 0.000 1.048 104 K CA 1.713 57.990 56.287 -0.018 0.000 0.930 104 K CB -0.238 32.247 32.500 -0.024 0.000 0.716 104 K HN 0.281 nan 8.250 nan 0.000 0.444 105 E N 1.108 121.299 120.200 -0.015 0.000 2.047 105 E HA -0.106 4.244 4.350 0.000 0.000 0.191 105 E C 2.182 178.791 176.600 0.015 0.000 0.987 105 E CA 1.216 57.615 56.400 -0.001 0.000 0.799 105 E CB -0.219 29.473 29.700 -0.013 0.000 0.752 105 E HN 0.318 nan 8.360 nan 0.000 0.449 106 I N 1.703 122.279 120.570 0.010 0.000 2.208 106 I HA -0.276 3.894 4.170 0.000 0.000 0.245 106 I C 1.801 177.936 176.117 0.029 0.000 1.097 106 I CA 1.071 62.386 61.300 0.026 0.000 1.363 106 I CB -0.250 37.762 38.000 0.020 0.000 1.051 106 I HN 0.025 nan 8.210 nan 0.000 0.413 107 D N 0.432 120.844 120.400 0.020 0.000 2.178 107 D HA -0.172 4.468 4.640 0.000 0.000 0.202 107 D C 2.255 178.569 176.300 0.023 0.000 0.974 107 D CA 1.081 55.095 54.000 0.023 0.000 0.841 107 D CB -0.234 40.575 40.800 0.015 0.000 0.953 107 D HN 0.454 nan 8.370 nan 0.000 0.478 108 Q N 0.162 119.976 119.800 0.023 0.000 2.119 108 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 108 Q C 1.831 177.851 176.000 0.033 0.000 0.972 108 Q CA 0.802 56.624 55.803 0.032 0.000 0.847 108 Q CB 0.141 28.903 28.738 0.039 0.000 0.903 108 Q HN 0.185 nan 8.270 nan 0.000 0.433 109 E N 0.430 120.647 120.200 0.028 0.000 2.152 109 E HA -0.088 4.262 4.350 0.000 0.000 0.192 109 E C 1.852 178.416 176.600 -0.060 0.000 0.983 109 E CA 1.008 57.412 56.400 0.007 0.000 0.818 109 E CB -0.203 29.513 29.700 0.027 0.000 0.758 109 E HN 0.343 nan 8.360 nan 0.000 0.467 110 A N 1.303 124.105 122.820 -0.030 0.000 1.969 110 A HA -0.001 4.319 4.320 0.000 0.000 0.218 110 A C 2.290 179.858 177.584 -0.028 0.000 1.169 110 A CA 1.605 53.619 52.037 -0.038 0.000 0.635 110 A CB -0.379 18.664 19.000 0.072 0.000 0.810 110 A HN 0.224 nan 8.150 nan 0.000 0.445 111 A N -0.519 122.302 122.820 0.001 0.000 2.209 111 A HA 0.351 4.671 4.320 0.000 0.000 0.212 111 A C 0.909 178.498 177.584 0.008 0.000 1.158 111 A CA 0.284 52.331 52.037 0.016 0.000 0.742 111 A CB -0.618 18.396 19.000 0.024 0.000 0.790 111 A HN 0.248 nan 8.150 nan 0.000 0.472 112 V N 1.480 121.383 119.914 -0.018 0.000 2.655 112 V HA 0.007 4.127 4.120 0.000 0.000 0.300 112 V C 0.775 176.865 176.094 -0.006 0.000 1.044 112 V CA -0.165 62.131 62.300 -0.007 0.000 1.095 112 V CB 0.909 32.718 31.823 -0.022 0.000 0.952 112 V HN 0.408 nan 8.190 nan 0.000 0.485 113 E N 3.989 124.198 120.200 0.016 0.000 1.775 113 E HA 0.091 4.441 4.350 0.000 0.000 0.266 113 E C 1.045 177.656 176.600 0.018 0.000 1.191 113 E CA 0.030 56.444 56.400 0.022 0.000 1.048 113 E CB 0.615 30.331 29.700 0.027 0.000 1.081 113 E HN 0.568 nan 8.360 nan 0.000 0.434 114 V N 2.835 122.760 119.914 0.018 0.000 2.313 114 V HA -0.378 3.742 4.120 0.000 0.000 0.253 114 V C 2.397 178.506 176.094 0.026 0.000 1.070 114 V CA 2.389 64.703 62.300 0.023 0.000 1.057 114 V CB -0.780 31.075 31.823 0.054 0.000 0.653 114 V HN 0.636 nan 8.190 nan 0.000 0.450 115 S N -0.727 114.991 115.700 0.030 0.000 2.469 115 S HA -0.267 4.204 4.470 0.000 0.000 0.238 115 S C 1.790 176.400 174.600 0.017 0.000 0.998 115 S CA 1.671 59.886 58.200 0.025 0.000 0.957 115 S CB -0.405 62.810 63.200 0.025 0.000 0.764 115 S HN 0.735 nan 8.310 nan 0.000 0.514 116 Q N 0.043 119.852 119.800 0.015 0.000 2.425 116 Q HA 0.353 4.694 4.340 0.000 0.000 0.204 116 Q C -0.042 175.958 176.000 0.001 0.000 0.933 116 Q CA -0.060 55.749 55.803 0.011 0.000 0.939 116 Q CB 0.055 28.802 28.738 0.016 0.000 1.044 116 Q HN 0.580 nan 8.270 nan 0.000 0.513 117 L N 1.115 122.336 121.223 -0.003 0.000 2.417 117 L HA 0.130 4.470 4.340 0.000 0.000 0.268 117 L C 1.664 178.528 176.870 -0.011 0.000 1.158 117 L CA -0.035 54.795 54.840 -0.016 0.000 0.819 117 L CB 0.557 42.609 42.059 -0.012 0.000 1.112 117 L HN 0.195 nan 8.230 nan 0.000 0.458 118 R N 0.390 120.877 120.500 -0.022 0.000 2.153 118 R HA -0.044 4.296 4.340 0.000 0.000 0.218 118 R C -0.069 176.230 176.300 -0.002 0.000 1.072 118 R CA 0.930 57.021 56.100 -0.014 0.000 0.990 118 R CB 0.093 30.378 30.300 -0.026 0.000 0.889 118 R HN 0.577 nan 8.270 nan 0.000 0.452 119 D N 2.036 122.437 120.400 0.002 0.000 2.441 119 D HA 0.242 4.882 4.640 0.000 0.000 0.287 119 D C -2.478 173.836 176.300 0.024 0.000 1.198 119 D CA -2.773 51.238 54.000 0.018 0.000 0.894 119 D CB 1.284 42.101 40.800 0.029 0.000 1.070 119 D HN 0.108 nan 8.370 nan 0.000 0.499 120 P HA 0.018 nan 4.420 nan 0.000 0.261 120 P C -0.664 176.664 177.300 0.046 0.000 1.203 120 P CA 0.262 63.380 63.100 0.030 0.000 0.767 120 P CB 0.580 32.298 31.700 0.029 0.000 0.785 121 Q N 1.269 121.101 119.800 0.054 0.000 2.386 121 Q HA 0.228 4.568 4.340 0.000 0.000 0.274 121 Q C -0.732 175.322 176.000 0.090 0.000 1.011 121 Q CA -0.694 55.157 55.803 0.081 0.000 0.867 121 Q CB 2.108 30.893 28.738 0.078 0.000 1.409 121 Q HN 0.589 nan 8.270 nan 0.000 0.395 122 H N 1.474 120.573 119.070 0.047 0.000 2.562 122 H HA 0.035 4.592 4.556 0.000 0.000 0.352 122 H C 0.253 175.620 175.328 0.064 0.000 1.125 122 H CA 0.570 56.649 56.048 0.051 0.000 1.379 122 H CB 1.609 31.397 29.762 0.044 0.000 1.464 122 H HN 0.840 nan 8.280 nan 0.000 0.563 123 D N 3.020 123.357 120.400 -0.104 0.000 2.133 123 D HA -0.163 4.478 4.640 0.000 0.000 0.195 123 D C 2.007 178.453 176.300 0.243 0.000 0.997 123 D CA 1.158 55.203 54.000 0.076 0.000 0.840 123 D CB 0.036 40.835 40.800 -0.002 0.000 0.947 123 D HN 0.586 nan 8.370 nan 0.000 0.452 124 L N 0.046 121.555 121.223 0.476 0.000 2.633 124 L HA 0.003 4.343 4.340 0.000 0.000 0.235 124 L C 1.595 178.570 176.870 0.176 0.000 1.163 124 L CA 0.684 55.690 54.840 0.276 0.000 0.859 124 L CB -0.309 41.857 42.059 0.178 0.000 0.973 124 L HN 0.138 nan 8.230 nan 0.000 0.451 125 E N -0.269 120.044 120.200 0.190 0.000 2.472 125 E HA 0.010 4.360 4.350 0.000 0.000 0.196 125 E C 1.526 178.195 176.600 0.115 0.000 1.033 125 E CA 0.041 56.513 56.400 0.120 0.000 0.886 125 E CB 0.419 30.189 29.700 0.116 0.000 0.944 125 E HN 0.422 nan 8.360 nan 0.000 0.492 126 R N 0.244 120.832 120.500 0.147 0.000 2.404 126 R HA 0.128 4.468 4.340 0.000 0.000 0.237 126 R C 0.304 176.729 176.300 0.208 0.000 0.907 126 R CA 0.041 56.234 56.100 0.155 0.000 1.063 126 R CB 1.224 31.616 30.300 0.153 0.000 1.134 126 R HN -0.039 nan 8.270 nan 0.000 0.529 127 V N -3.205 116.839 119.914 0.218 0.000 3.102 127 V HA 0.455 4.575 4.120 0.000 0.000 0.312 127 V C 0.210 176.462 176.094 0.264 0.000 1.135 127 V CA -1.061 61.422 62.300 0.305 0.000 1.022 127 V CB 2.771 34.768 31.823 0.291 0.000 1.056 127 V HN -0.144 nan 8.190 nan 0.000 0.436 128 K N -0.192 120.436 120.400 0.381 0.000 2.286 128 K HA 0.365 4.685 4.320 0.000 0.000 0.203 128 K C 0.088 176.851 176.600 0.272 0.000 1.078 128 K CA 0.326 56.799 56.287 0.311 0.000 0.957 128 K CB 0.395 33.140 32.500 0.409 0.000 1.018 128 K HN 0.615 nan 8.250 nan 0.000 0.484 129 K N 1.467 122.069 120.400 0.337 0.000 2.425 129 K HA 0.213 4.533 4.320 0.000 0.000 0.259 129 K C -2.414 174.309 176.600 0.205 0.000 0.978 129 K CA -1.772 54.595 56.287 0.134 0.000 0.883 129 K CB 1.927 34.356 32.500 -0.119 0.000 1.110 129 K HN -0.217 nan 8.250 nan 0.000 0.436 130 P HA -0.287 nan 4.420 nan 0.000 0.218 130 P C 0.983 178.314 177.300 0.052 0.000 1.152 130 P CA 1.337 64.501 63.100 0.106 0.000 0.857 130 P CB 0.253 31.996 31.700 0.071 0.000 0.787 131 E N -1.354 118.814 120.200 -0.055 0.000 2.516 131 E HA -0.144 4.206 4.350 0.000 0.000 0.199 131 E C -0.346 175.979 176.600 -0.457 0.000 1.069 131 E CA 0.533 56.782 56.400 -0.252 0.000 0.876 131 E CB -0.495 28.982 29.700 -0.373 0.000 0.843 131 E HN 0.380 nan 8.360 nan 0.000 0.530 132 W N 0.478 121.836 121.300 0.096 0.000 2.619 132 W HA 0.462 5.122 4.660 0.000 0.000 0.327 132 W C -1.015 175.609 176.519 0.174 0.000 1.027 132 W CA -0.994 56.428 57.345 0.128 0.000 1.233 132 W CB 1.848 31.427 29.460 0.198 0.000 1.370 132 W HN -0.254 nan 8.180 nan 0.000 0.453 133 V N 6.312 126.460 119.914 0.390 0.000 2.448 133 V HA 0.610 4.730 4.120 0.000 0.000 0.295 133 V C -0.693 175.544 176.094 0.238 0.000 1.025 133 V CA -0.865 61.616 62.300 0.302 0.000 0.859 133 V CB 1.058 33.041 31.823 0.267 0.000 0.988 133 V HN 0.478 nan 8.190 nan 0.000 0.431 134 I N 7.682 128.319 120.570 0.111 0.000 2.406 134 I HA 0.563 4.733 4.170 0.000 0.000 0.290 134 I C -0.782 175.373 176.117 0.062 0.000 0.999 134 I CA -0.450 60.822 61.300 -0.045 0.000 1.124 134 I CB 1.695 39.338 38.000 -0.595 0.000 1.289 134 I HN 0.426 nan 8.210 nan 0.000 0.441 135 L N 5.857 127.131 121.223 0.085 0.000 2.415 135 L HA 0.543 4.883 4.340 0.000 0.000 0.256 135 L C -0.885 175.935 176.870 -0.083 0.000 1.010 135 L CA -0.985 53.871 54.840 0.027 0.000 0.826 135 L CB 2.474 44.539 42.059 0.009 0.000 1.405 135 L HN 0.315 nan 8.230 nan 0.000 0.410 136 I N 1.646 122.145 120.570 -0.119 0.000 2.337 136 I HA 0.134 4.304 4.170 0.000 0.000 0.291 136 I C 1.162 177.001 176.117 -0.463 0.000 1.046 136 I CA 0.188 61.383 61.300 -0.175 0.000 1.324 136 I CB 0.857 38.809 38.000 -0.080 0.000 1.409 136 I HN 0.772 nan 8.210 nan 0.000 0.494 137 G N 6.606 114.898 108.800 -0.848 0.000 3.353 137 G HA2 0.289 4.249 3.960 0.000 0.000 0.247 137 G HA3 0.289 4.249 3.960 0.000 0.000 0.247 137 G C 0.058 174.559 174.900 -0.666 0.000 1.025 137 G CA -0.019 44.235 45.100 -1.410 0.000 1.863 137 G HN 0.374 nan 8.290 nan 0.000 0.635 138 V N 0.681 120.341 119.914 -0.422 0.000 2.407 138 V HA 0.171 4.291 4.120 0.000 0.000 0.291 138 V C 0.532 176.518 176.094 -0.181 0.000 1.018 138 V CA -1.444 60.715 62.300 -0.235 0.000 0.842 138 V CB 1.265 32.991 31.823 -0.161 0.000 0.996 138 V HN 0.389 nan 8.190 nan 0.000 0.426 139 C N 5.144 124.379 119.300 -0.109 0.000 2.523 139 C HA 0.068 4.528 4.460 0.000 0.000 0.406 139 C C 2.233 177.273 174.990 0.083 0.000 1.449 139 C CA 0.809 59.842 59.018 0.025 0.000 1.588 139 C CB 0.000 27.818 27.740 0.130 0.000 2.514 139 C HN 1.098 nan 8.230 nan 0.000 0.606 140 T N 2.090 116.738 114.554 0.157 0.000 3.163 140 T HA -0.118 4.232 4.350 0.000 0.000 0.260 140 T C 1.447 176.236 174.700 0.148 0.000 1.156 140 T CA 1.669 63.843 62.100 0.122 0.000 1.072 140 T CB -0.518 68.428 68.868 0.130 0.000 0.937 140 T HN 0.948 nan 8.240 nan 0.000 0.528 141 H N 1.250 120.368 119.070 0.080 0.000 2.320 141 H HA 0.229 4.785 4.556 0.000 0.000 0.312 141 H C 0.886 176.231 175.328 0.027 0.000 1.051 141 H CA 0.940 57.015 56.048 0.045 0.000 1.339 141 H CB -0.023 29.779 29.762 0.067 0.000 1.437 141 H HN 0.331 nan 8.280 nan 0.000 0.538 142 L N 0.200 121.346 121.223 -0.130 0.000 3.289 142 L HA 0.259 4.599 4.340 0.000 0.000 0.291 142 L C 0.906 177.758 176.870 -0.030 0.000 1.279 142 L CA 0.423 55.151 54.840 -0.186 0.000 1.025 142 L CB 1.544 43.410 42.059 -0.322 0.000 1.413 142 L HN 0.810 nan 8.230 nan 0.000 0.593 143 G N -0.662 108.139 108.800 0.002 0.000 2.176 143 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 143 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 143 G C 0.454 175.349 174.900 -0.009 0.000 0.979 143 G CA 0.084 45.176 45.100 -0.012 0.000 0.641 143 G HN 0.375 nan 8.290 nan 0.000 0.530 144 c N -0.287 118.324 118.600 0.018 0.000 2.640 144 c HA 0.564 5.134 4.570 0.000 0.000 0.330 144 c C 1.359 175.441 174.090 -0.014 0.000 1.416 144 c CA -0.376 55.954 56.329 0.002 0.000 2.396 144 c CB 1.119 43.629 42.510 -0.000 0.000 2.330 144 c HN 0.411 nan 8.230 nan 0.000 0.704 145 V N 3.142 123.057 119.914 0.003 0.000 2.364 145 V HA 0.247 4.367 4.120 0.000 0.000 0.272 145 V C -2.070 174.075 176.094 0.086 0.000 1.036 145 V CA -0.954 61.364 62.300 0.029 0.000 0.880 145 V CB 0.822 32.697 31.823 0.087 0.000 0.991 145 V HN 0.763 nan 8.190 nan 0.000 0.460 146 P HA 0.240 nan 4.420 nan 0.000 0.269 146 P C -0.386 177.089 177.300 0.292 0.000 1.209 146 P CA -0.042 63.142 63.100 0.140 0.000 0.776 146 P CB 0.564 32.246 31.700 -0.030 0.000 0.876 147 I N 1.887 122.623 120.570 0.276 0.000 2.325 147 I HA 0.311 4.481 4.170 0.000 0.000 0.291 147 I C 0.757 177.037 176.117 0.272 0.000 1.019 147 I CA -0.710 60.732 61.300 0.236 0.000 1.302 147 I CB 1.022 39.132 38.000 0.182 0.000 1.401 147 I HN 0.345 nan 8.210 nan 0.000 0.485 148 A N 5.645 128.553 122.820 0.145 0.000 2.462 148 A HA 0.203 4.523 4.320 0.000 0.000 0.243 148 A C 0.900 178.399 177.584 -0.140 0.000 1.076 148 A CA -0.120 51.829 52.037 -0.147 0.000 0.773 148 A CB -0.009 18.851 19.000 -0.233 0.000 1.010 148 A HN 0.933 nan 8.150 nan 0.000 0.493 149 N N -1.717 116.846 118.700 -0.227 0.000 2.782 149 N HA -0.191 4.549 4.740 0.000 0.000 0.251 149 N C -0.016 175.475 175.510 -0.032 0.000 1.101 149 N CA 1.306 54.286 53.050 -0.117 0.000 0.764 149 N CB -1.676 36.749 38.487 -0.103 0.000 1.122 149 N HN 1.272 nan 8.380 nan 0.000 0.561 150 A N -0.812 122.026 122.820 0.029 0.000 2.437 150 A HA 0.948 5.268 4.320 0.000 0.000 0.292 150 A C 0.862 178.520 177.584 0.122 0.000 1.173 150 A CA 0.287 52.360 52.037 0.060 0.000 0.785 150 A CB 1.541 20.610 19.000 0.114 0.000 1.351 150 A HN 1.184 nan 8.150 nan 0.000 0.431 151 G N -0.410 108.396 108.800 0.011 0.000 2.710 151 G HA2 -0.020 3.940 3.960 0.000 0.000 0.668 151 G HA3 -0.020 3.940 3.960 0.000 0.000 0.668 151 G C -0.507 174.542 174.900 0.248 0.000 1.320 151 G CA 0.108 45.288 45.100 0.134 0.000 0.860 151 G HN 0.725 nan 8.290 nan 0.000 0.538 152 D N -0.120 120.559 120.400 0.465 0.000 2.319 152 D HA 0.272 4.912 4.640 0.000 0.000 0.230 152 D C 0.998 176.977 176.300 -0.535 0.000 1.094 152 D CA 0.624 54.536 54.000 -0.147 0.000 0.856 152 D CB -0.066 40.463 40.800 -0.452 0.000 0.915 152 D HN 0.287 nan 8.370 nan 0.000 0.517 153 F N -0.780 119.249 119.950 0.130 0.000 2.825 153 F HA 0.280 4.808 4.527 0.000 0.000 0.322 153 F C 1.674 177.506 175.800 0.055 0.000 1.127 153 F CA -0.560 57.492 58.000 0.085 0.000 1.164 153 F CB 0.479 39.546 39.000 0.113 0.000 1.101 153 F HN -0.062 nan 8.300 nan 0.000 0.529 154 G N 0.840 109.731 108.800 0.152 0.000 2.233 154 G HA2 -0.253 3.707 3.960 0.000 0.000 0.270 154 G HA3 -0.253 3.707 3.960 0.000 0.000 0.270 154 G C 1.052 175.964 174.900 0.019 0.000 1.011 154 G CA 0.486 45.619 45.100 0.055 0.000 0.762 154 G HN 0.698 nan 8.290 nan 0.000 0.511 155 G N -1.048 107.810 108.800 0.096 0.000 2.534 155 G HA2 0.554 4.514 3.960 0.000 0.000 0.224 155 G HA3 0.554 4.514 3.960 0.000 0.000 0.224 155 G C -0.014 174.705 174.900 -0.300 0.000 1.822 155 G CA 0.247 45.329 45.100 -0.029 0.000 0.805 155 G HN 0.529 nan 8.290 nan 0.000 0.649 156 Y N -2.280 118.181 120.300 0.270 0.000 2.597 156 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 156 Y C -1.696 174.417 175.900 0.355 0.000 1.097 156 Y CA -1.127 57.126 58.100 0.255 0.000 1.037 156 Y CB 2.123 40.707 38.460 0.207 0.000 1.305 156 Y HN 0.339 nan 8.280 nan 0.000 0.463 157 Y N 1.554 122.028 120.300 0.290 0.000 2.346 157 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 157 Y C -1.088 174.898 175.900 0.144 0.000 0.985 157 Y CA -1.716 56.450 58.100 0.111 0.000 1.112 157 Y CB 1.299 39.727 38.460 -0.054 0.000 1.170 157 Y HN 0.871 nan 8.280 nan 0.000 0.447 158 C N 10.327 129.361 119.300 -0.444 0.000 2.303 158 C HA 0.392 4.852 4.460 0.000 0.000 0.341 158 C C -1.081 173.480 174.990 -0.715 0.000 1.244 158 C CA -1.892 56.929 59.018 -0.329 0.000 1.765 158 C CB 0.067 27.777 27.740 -0.049 0.000 2.379 158 C HN 0.813 nan 8.230 nan 0.000 0.530 159 P HA -0.011 nan 4.420 nan 0.000 0.230 159 P C 1.442 178.620 177.300 -0.204 0.000 1.158 159 P CA 1.074 64.032 63.100 -0.236 0.000 0.769 159 P CB -0.056 31.631 31.700 -0.022 0.000 0.807 160 c N -0.855 117.598 118.600 -0.245 0.000 2.453 160 c HA -0.059 4.511 4.570 0.000 0.000 0.277 160 c C 1.746 175.409 174.090 -0.712 0.000 1.262 160 c CA 1.157 57.228 56.329 -0.430 0.000 1.718 160 c CB -1.951 40.339 42.510 -0.367 0.000 2.031 160 c HN 0.409 nan 8.230 nan 0.000 0.480 161 H N -1.968 117.097 119.070 -0.008 0.000 2.985 161 H HA 0.362 4.918 4.556 0.000 0.000 0.246 161 H C 1.061 176.360 175.328 -0.049 0.000 1.181 161 H CA 0.524 56.572 56.048 -0.000 0.000 0.972 161 H CB -0.124 29.659 29.762 0.035 0.000 2.016 161 H HN 0.343 nan 8.280 nan 0.000 0.672 162 G N 1.061 109.816 108.800 -0.074 0.000 2.256 162 G HA2 -0.293 3.667 3.960 0.000 0.000 0.272 162 G HA3 -0.293 3.667 3.960 0.000 0.000 0.272 162 G C -0.146 174.778 174.900 0.040 0.000 1.076 162 G CA 0.301 45.392 45.100 -0.014 0.000 0.882 162 G HN 0.326 nan 8.290 nan 0.000 0.497 163 S N 0.634 116.248 115.700 -0.142 0.000 2.489 163 S HA 0.483 4.953 4.470 0.000 0.000 0.277 163 S C 0.224 174.806 174.600 -0.029 0.000 1.230 163 S CA -0.489 57.668 58.200 -0.071 0.000 1.053 163 S CB 0.487 63.614 63.200 -0.120 0.000 0.955 163 S HN 0.431 nan 8.310 nan 0.000 0.488 164 H N 2.473 121.520 119.070 -0.038 0.000 2.459 164 H HA 0.362 4.918 4.556 0.000 0.000 0.332 164 H C -1.097 174.137 175.328 -0.158 0.000 1.094 164 H CA -0.261 55.884 56.048 0.162 0.000 1.224 164 H CB 0.993 30.974 29.762 0.366 0.000 1.449 164 H HN 0.523 nan 8.280 nan 0.000 0.484 165 Y N 0.927 121.376 120.300 0.249 0.000 2.562 165 Y HA 0.105 4.655 4.550 0.000 0.000 0.343 165 Y C 0.388 176.388 175.900 0.167 0.000 1.025 165 Y CA -1.004 57.181 58.100 0.142 0.000 1.082 165 Y CB 1.246 39.846 38.460 0.234 0.000 1.264 165 Y HN 0.681 nan 8.280 nan 0.000 0.478 166 D N -0.174 120.373 120.400 0.245 0.000 2.529 166 D HA 0.436 5.076 4.640 0.000 0.000 0.273 166 D C 0.498 176.957 176.300 0.265 0.000 1.197 166 D CA -0.626 53.508 54.000 0.223 0.000 1.070 166 D CB 0.659 41.523 40.800 0.108 0.000 1.134 166 D HN 0.555 nan 8.370 nan 0.000 0.590 167 A N -0.775 122.150 122.820 0.175 0.000 2.255 167 A HA 0.042 4.362 4.320 0.000 0.000 0.206 167 A C 1.708 179.411 177.584 0.197 0.000 1.193 167 A CA 0.861 52.981 52.037 0.139 0.000 0.794 167 A CB -0.867 18.170 19.000 0.061 0.000 0.794 167 A HN 0.385 nan 8.150 nan 0.000 0.481 168 S N -1.741 114.081 115.700 0.204 0.000 2.523 168 S HA 0.379 4.849 4.470 0.000 0.000 0.217 168 S C 1.305 176.036 174.600 0.218 0.000 0.996 168 S CA 1.151 59.461 58.200 0.184 0.000 0.921 168 S CB -0.126 63.147 63.200 0.122 0.000 0.829 168 S HN 1.684 nan 8.310 nan 0.000 0.495 169 G N 1.649 110.622 108.800 0.289 0.000 2.141 169 G HA2 -0.222 3.739 3.960 0.000 0.000 0.242 169 G HA3 -0.222 3.739 3.960 0.000 0.000 0.242 169 G C -0.016 175.055 174.900 0.285 0.000 0.982 169 G CA -0.099 45.148 45.100 0.246 0.000 0.662 169 G HN 0.525 nan 8.290 nan 0.000 0.527 170 R N -0.401 120.255 120.500 0.259 0.000 2.441 170 R HA 0.536 4.876 4.340 0.000 0.000 0.284 170 R C 0.348 176.754 176.300 0.176 0.000 1.070 170 R CA -0.757 55.459 56.100 0.193 0.000 1.047 170 R CB 1.075 31.419 30.300 0.073 0.000 1.016 170 R HN 0.277 nan 8.270 nan 0.000 0.477 171 I N 2.539 123.142 120.570 0.055 0.000 2.471 171 I HA 0.027 4.197 4.170 0.000 0.000 0.286 171 I C 0.642 176.588 176.117 -0.285 0.000 1.079 171 I CA 0.433 61.552 61.300 -0.301 0.000 1.398 171 I CB 0.562 38.406 38.000 -0.260 0.000 1.403 171 I HN 0.557 nan 8.210 nan 0.000 0.530 172 R N 5.423 125.668 120.500 -0.424 0.000 2.310 172 R HA 0.327 4.667 4.340 0.000 0.000 0.199 172 R C 0.041 176.166 176.300 -0.292 0.000 0.891 172 R CA 0.072 55.883 56.100 -0.483 0.000 1.060 172 R CB 0.202 29.778 30.300 -1.206 0.000 1.188 172 R HN 0.552 nan 8.270 nan 0.000 0.607 173 K N -0.558 119.720 120.400 -0.204 0.000 2.546 173 K HA 0.446 4.766 4.320 0.000 0.000 0.264 173 K C -0.871 175.726 176.600 -0.006 0.000 0.937 173 K CA 0.149 56.398 56.287 -0.063 0.000 0.833 173 K CB 2.223 34.699 32.500 -0.041 0.000 1.378 173 K HN 0.201 nan 8.250 nan 0.000 0.432 174 G N 2.234 111.032 108.800 -0.005 0.000 2.409 174 G HA2 -0.109 3.852 3.960 0.000 0.000 0.421 174 G HA3 -0.109 3.852 3.960 0.000 0.000 0.421 174 G C -2.366 172.472 174.900 -0.103 0.000 1.259 174 G CA -0.361 44.732 45.100 -0.012 0.000 1.011 174 G HN 0.455 nan 8.290 nan 0.000 0.497 175 P HA 0.384 nan 4.420 nan 0.000 0.251 175 P C 0.921 178.094 177.300 -0.212 0.000 1.223 175 P CA 1.218 64.152 63.100 -0.277 0.000 0.796 175 P CB 0.142 31.520 31.700 -0.535 0.000 1.068 176 A N 2.925 125.650 122.820 -0.159 0.000 2.511 176 A HA 0.233 4.553 4.320 0.000 0.000 0.242 176 A C -0.981 176.601 177.584 -0.004 0.000 1.069 176 A CA -0.799 51.241 52.037 0.006 0.000 0.763 176 A CB -0.148 18.873 19.000 0.035 0.000 1.001 176 A HN 0.110 nan 8.150 nan 0.000 0.498 177 P HA 0.119 nan 4.420 nan 0.000 0.228 177 P C 0.012 177.332 177.300 0.034 0.000 1.166 177 P CA 0.714 63.832 63.100 0.030 0.000 0.812 177 P CB 0.237 31.962 31.700 0.042 0.000 0.857 178 L N -0.527 120.736 121.223 0.067 0.000 2.309 178 L HA 0.430 4.770 4.340 0.000 0.000 0.261 178 L C 0.267 177.225 176.870 0.147 0.000 1.021 178 L CA -1.311 53.577 54.840 0.080 0.000 0.823 178 L CB 1.189 43.288 42.059 0.067 0.000 1.366 178 L HN -0.266 nan 8.230 nan 0.000 0.423 179 N N 1.037 119.816 118.700 0.131 0.000 2.482 179 N HA 0.315 5.055 4.740 0.000 0.000 0.260 179 N C -0.479 175.117 175.510 0.142 0.000 1.236 179 N CA -0.309 52.851 53.050 0.184 0.000 0.938 179 N CB 0.673 39.235 38.487 0.124 0.000 1.128 179 N HN 0.380 nan 8.380 nan 0.000 0.448 180 L N 0.661 121.937 121.223 0.089 0.000 2.514 180 L HA 0.001 4.341 4.340 0.000 0.000 0.280 180 L C 1.353 178.211 176.870 -0.021 0.000 1.223 180 L CA 0.244 55.036 54.840 -0.079 0.000 0.864 180 L CB 0.120 42.006 42.059 -0.288 0.000 1.118 180 L HN 0.458 nan 8.230 nan 0.000 0.494 181 E N 1.880 122.060 120.200 -0.034 0.000 2.414 181 E HA 0.107 4.457 4.350 0.000 0.000 0.263 181 E C -1.142 175.480 176.600 0.037 0.000 1.000 181 E CA -0.432 55.972 56.400 0.007 0.000 0.914 181 E CB 0.974 30.673 29.700 -0.001 0.000 0.948 181 E HN 0.294 nan 8.360 nan 0.000 0.444 182 V N 7.958 127.918 119.914 0.078 0.000 2.328 182 V HA 0.287 4.408 4.120 0.000 0.000 0.278 182 V C -1.674 174.511 176.094 0.152 0.000 1.021 182 V CA -1.306 61.075 62.300 0.135 0.000 0.838 182 V CB 0.895 32.806 31.823 0.147 0.000 0.999 182 V HN 0.727 nan 8.190 nan 0.000 0.447 183 P HA 0.336 nan 4.420 nan 0.000 0.278 183 P C -0.270 177.172 177.300 0.237 0.000 1.266 183 P CA -0.451 62.783 63.100 0.225 0.000 0.807 183 P CB 1.105 32.980 31.700 0.292 0.000 1.094 184 S N 0.313 116.108 115.700 0.158 0.000 2.548 184 S HA 0.471 4.941 4.470 0.000 0.000 0.277 184 S C -0.395 174.261 174.600 0.093 0.000 1.315 184 S CA 0.019 58.244 58.200 0.042 0.000 1.050 184 S CB -0.514 62.703 63.200 0.029 0.000 0.918 184 S HN 0.529 nan 8.310 nan 0.000 0.497 185 Y N -0.441 119.781 120.300 -0.130 0.000 2.677 185 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 185 Y C -1.159 174.582 175.900 -0.265 0.000 1.196 185 Y CA -1.325 56.628 58.100 -0.246 0.000 1.059 185 Y CB 0.979 39.221 38.460 -0.362 0.000 1.315 185 Y HN 0.639 nan 8.280 nan 0.000 0.455 186 E N 1.831 121.958 120.200 -0.122 0.000 2.290 186 E HA 0.466 4.816 4.350 0.000 0.000 0.274 186 E C -2.166 174.332 176.600 -0.170 0.000 0.889 186 E CA -0.837 55.478 56.400 -0.141 0.000 0.760 186 E CB 1.826 31.483 29.700 -0.073 0.000 1.206 186 E HN 0.537 nan 8.360 nan 0.000 0.419 187 F N 2.683 122.648 119.950 0.026 0.000 2.472 187 F HA 0.204 4.731 4.527 0.000 0.000 0.364 187 F C 1.296 177.074 175.800 -0.036 0.000 1.090 187 F CA 0.254 58.240 58.000 -0.024 0.000 1.188 187 F CB 1.333 40.328 39.000 -0.008 0.000 1.105 187 F HN 0.592 nan 8.300 nan 0.000 0.536 188 T N -0.615 114.000 114.554 0.102 0.000 2.855 188 T HA 0.435 4.786 4.350 0.000 0.000 0.275 188 T C 0.623 175.347 174.700 0.041 0.000 1.022 188 T CA -0.908 61.219 62.100 0.045 0.000 0.977 188 T CB 0.617 69.481 68.868 -0.008 0.000 1.559 188 T HN 0.378 nan 8.240 nan 0.000 0.600 189 S N 0.614 116.323 115.700 0.015 0.000 2.658 189 S HA 0.237 4.707 4.470 0.000 0.000 0.249 189 S C 0.212 174.815 174.600 0.005 0.000 1.363 189 S CA 0.517 58.723 58.200 0.010 0.000 0.964 189 S CB -0.824 62.377 63.200 0.001 0.000 0.973 189 S HN 1.027 nan 8.310 nan 0.000 0.588 190 D N 0.622 121.024 120.400 0.003 0.000 3.321 190 D HA -0.198 4.442 4.640 0.000 0.000 0.178 190 D C -0.601 175.702 176.300 0.006 0.000 1.208 190 D CA 1.687 55.688 54.000 0.002 0.000 1.074 190 D CB -0.536 40.258 40.800 -0.010 0.000 0.560 190 D HN 0.700 nan 8.370 nan 0.000 0.618 191 D N -0.339 120.059 120.400 -0.003 0.000 2.607 191 D HA 0.312 4.952 4.640 0.000 0.000 0.318 191 D C -0.410 175.856 176.300 -0.058 0.000 1.212 191 D CA -0.353 53.642 54.000 -0.008 0.000 0.861 191 D CB 0.047 40.859 40.800 0.020 0.000 1.064 191 D HN 0.249 nan 8.370 nan 0.000 0.500 192 M N 0.361 119.932 119.600 -0.049 0.000 2.644 192 M HA 0.554 5.034 4.480 0.000 0.000 0.304 192 M C -0.867 175.367 176.300 -0.109 0.000 1.215 192 M CA -1.252 53.983 55.300 -0.109 0.000 0.871 192 M CB 2.861 35.403 32.600 -0.096 0.000 1.740 192 M HN 0.015 nan 8.290 nan 0.000 0.464 193 V N 3.047 122.811 119.914 -0.249 0.000 2.686 193 V HA 0.609 4.729 4.120 0.000 0.000 0.306 193 V C -1.505 174.371 176.094 -0.363 0.000 1.065 193 V CA -0.560 61.517 62.300 -0.371 0.000 0.894 193 V CB 2.328 33.759 31.823 -0.654 0.000 1.004 193 V HN 0.782 nan 8.190 nan 0.000 0.424 194 I N 6.858 127.249 120.570 -0.298 0.000 2.339 194 I HA 0.496 4.666 4.170 0.000 0.000 0.290 194 I C -0.464 175.488 176.117 -0.275 0.000 0.994 194 I CA -0.827 60.313 61.300 -0.266 0.000 1.191 194 I CB 1.828 39.729 38.000 -0.165 0.000 1.343 194 I HN 0.290 nan 8.210 nan 0.000 0.458 195 V N 5.548 125.221 119.914 -0.402 0.000 2.472 195 V HA 0.921 5.041 4.120 0.000 0.000 0.290 195 V C 0.556 176.454 176.094 -0.327 0.000 1.037 195 V CA -0.128 61.907 62.300 -0.441 0.000 0.908 195 V CB 0.962 32.292 31.823 -0.822 0.000 0.985 195 V HN 1.093 nan 8.190 nan 0.000 0.454 196 G N 0.000 108.791 108.800 -0.015 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.259 45.100 0.266 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925