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 1u1c_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.552 174.600 -0.079 0.000 1.055 4 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 5 D N 1.661 122.007 120.400 -0.090 0.000 2.348 5 D HA 0.140 4.780 4.640 0.000 0.000 0.211 5 D C 1.028 177.199 176.300 -0.215 0.000 0.998 5 D CA 1.163 55.086 54.000 -0.129 0.000 0.873 5 D CB 0.466 41.210 40.800 -0.093 0.000 0.925 5 D HN 0.536 nan 8.370 nan 0.000 0.524 6 V N -3.019 116.777 119.914 -0.197 0.000 3.046 6 V HA 0.428 4.548 4.120 0.000 0.000 0.316 6 V C 0.836 176.802 176.094 -0.212 0.000 1.104 6 V CA -0.929 61.220 62.300 -0.251 0.000 1.006 6 V CB 1.352 33.105 31.823 -0.117 0.000 1.058 6 V HN -0.146 nan 8.190 nan 0.000 0.440 7 F N -0.365 119.520 119.950 -0.109 0.000 2.456 7 F HA 0.065 4.592 4.527 0.000 0.000 0.298 7 F C 1.958 177.469 175.800 -0.481 0.000 1.104 7 F CA 1.736 59.565 58.000 -0.285 0.000 1.435 7 F CB 0.171 38.975 39.000 -0.327 0.000 1.078 7 F HN 0.730 nan 8.300 nan 0.000 0.546 8 H N -2.064 117.048 119.070 0.070 0.000 2.824 8 H HA 0.194 4.750 4.556 0.000 0.000 0.238 8 H C 1.858 177.182 175.328 -0.007 0.000 0.931 8 H CA 0.166 56.223 56.048 0.014 0.000 1.090 8 H CB 0.016 29.737 29.762 -0.070 0.000 1.433 8 H HN -0.026 nan 8.280 nan 0.000 0.437 9 L N 0.135 121.383 121.223 0.041 0.000 2.291 9 L HA 0.093 4.433 4.340 0.000 0.000 0.214 9 L C 1.081 178.064 176.870 0.187 0.000 1.120 9 L CA 0.909 55.797 54.840 0.080 0.000 0.799 9 L CB -0.316 41.743 42.059 -0.001 0.000 0.925 9 L HN 0.590 nan 8.230 nan 0.000 0.446 10 G N 1.142 109.984 108.800 0.070 0.000 2.246 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.273 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.273 10 G C -0.211 174.744 174.900 0.092 0.000 1.055 10 G CA 0.047 45.189 45.100 0.069 0.000 0.851 10 G HN 0.254 nan 8.290 nan 0.000 0.500 11 L N 0.002 121.247 121.223 0.037 0.000 2.370 11 L HA 0.822 5.162 4.340 0.000 0.000 0.266 11 L C 0.744 177.608 176.870 -0.011 0.000 1.002 11 L CA -0.628 54.224 54.840 0.021 0.000 0.818 11 L CB 2.384 44.458 42.059 0.025 0.000 1.325 11 L HN 0.338 nan 8.230 nan 0.000 0.418 12 T N -2.882 111.664 114.554 -0.013 0.000 2.952 12 T HA 0.324 4.674 4.350 0.000 0.000 0.286 12 T C 0.667 175.354 174.700 -0.022 0.000 1.024 12 T CA -0.812 61.274 62.100 -0.024 0.000 1.029 12 T CB 2.148 71.002 68.868 -0.023 0.000 1.094 12 T HN 0.577 nan 8.240 nan 0.000 0.515 13 K N 0.542 120.926 120.400 -0.026 0.000 2.103 13 K HA -0.151 4.169 4.320 0.000 0.000 0.207 13 K C 2.211 178.799 176.600 -0.020 0.000 1.048 13 K CA 1.486 57.759 56.287 -0.023 0.000 0.930 13 K CB -0.234 32.251 32.500 -0.024 0.000 0.716 13 K HN 0.691 nan 8.250 nan 0.000 0.444 14 N N 0.325 119.013 118.700 -0.020 0.000 2.223 14 N HA -0.170 4.570 4.740 0.000 0.000 0.185 14 N C 0.799 176.298 175.510 -0.019 0.000 1.016 14 N CA 1.240 54.279 53.050 -0.019 0.000 0.863 14 N CB -0.009 38.467 38.487 -0.018 0.000 0.983 14 N HN 0.228 nan 8.380 nan 0.000 0.429 15 D N 0.748 121.136 120.400 -0.019 0.000 2.182 15 D HA -0.139 4.501 4.640 0.000 0.000 0.201 15 D C 1.790 178.079 176.300 -0.019 0.000 0.986 15 D CA 0.699 54.687 54.000 -0.021 0.000 0.847 15 D CB -0.026 40.764 40.800 -0.018 0.000 0.942 15 D HN 0.290 nan 8.370 nan 0.000 0.467 16 L N -0.001 121.212 121.223 -0.016 0.000 2.341 16 L HA 0.022 4.362 4.340 0.000 0.000 0.214 16 L C 0.852 177.712 176.870 -0.017 0.000 1.115 16 L CA 0.629 55.460 54.840 -0.015 0.000 0.820 16 L CB -0.270 41.778 42.059 -0.019 0.000 0.944 16 L HN -0.018 nan 8.230 nan 0.000 0.452 17 Q N -0.484 119.306 119.800 -0.017 0.000 2.475 17 Q HA -0.264 4.076 4.340 0.000 0.000 0.280 17 Q C 0.996 176.986 176.000 -0.017 0.000 1.234 17 Q CA 0.379 56.173 55.803 -0.016 0.000 0.873 17 Q CB -1.934 26.795 28.738 -0.015 0.000 1.256 17 Q HN 0.621 nan 8.270 nan 0.000 0.475 18 G N -2.197 106.591 108.800 -0.019 0.000 2.141 18 G HA2 -0.189 3.771 3.960 0.000 0.000 0.231 18 G HA3 -0.189 3.771 3.960 0.000 0.000 0.231 18 G C 0.186 175.069 174.900 -0.028 0.000 0.984 18 G CA 0.063 45.150 45.100 -0.021 0.000 0.660 18 G HN 1.057 nan 8.290 nan 0.000 0.525 19 A N 0.339 123.140 122.820 -0.032 0.000 2.477 19 A HA 0.673 4.993 4.320 0.000 0.000 0.246 19 A C 1.416 178.960 177.584 -0.065 0.000 1.078 19 A CA 1.549 53.560 52.037 -0.044 0.000 0.770 19 A CB 0.333 19.309 19.000 -0.040 0.000 1.011 19 A HN 1.546 nan 8.150 nan 0.000 0.494 20 T N 0.202 114.707 114.554 -0.081 0.000 3.043 20 T HA 0.373 4.723 4.350 0.000 0.000 0.272 20 T C 0.089 174.685 174.700 -0.174 0.000 0.990 20 T CA 0.009 62.042 62.100 -0.110 0.000 0.897 20 T CB -0.393 68.431 68.868 -0.074 0.000 1.111 20 T HN 0.425 nan 8.240 nan 0.000 0.529 21 L N 1.840 122.970 121.223 -0.156 0.000 2.346 21 L HA 0.853 5.193 4.340 0.000 0.000 0.276 21 L C -1.164 175.592 176.870 -0.189 0.000 1.006 21 L CA -0.854 53.875 54.840 -0.185 0.000 0.817 21 L CB 1.792 43.787 42.059 -0.106 0.000 1.272 21 L HN 0.260 nan 8.230 nan 0.000 0.421 22 A N 5.654 128.320 122.820 -0.256 0.000 2.374 22 A HA 0.702 5.022 4.320 0.000 0.000 0.305 22 A C -1.043 176.513 177.584 -0.047 0.000 1.053 22 A CA -0.503 51.444 52.037 -0.151 0.000 0.726 22 A CB 1.045 19.928 19.000 -0.196 0.000 1.229 22 A HN 0.640 nan 8.150 nan 0.000 0.431 23 I N 2.571 123.146 120.570 0.008 0.000 2.325 23 I HA 0.371 4.541 4.170 0.000 0.000 0.291 23 I C -0.126 176.037 176.117 0.076 0.000 1.019 23 I CA -0.610 60.713 61.300 0.039 0.000 1.302 23 I CB 1.732 39.744 38.000 0.020 0.000 1.401 23 I HN 0.447 nan 8.210 nan 0.000 0.485 24 V N 5.692 125.667 119.914 0.102 0.000 2.276 24 V HA 0.503 4.623 4.120 0.000 0.000 0.268 24 V C -2.514 173.630 176.094 0.083 0.000 1.032 24 V CA -1.920 60.453 62.300 0.122 0.000 0.810 24 V CB 0.281 32.216 31.823 0.187 0.000 1.060 24 V HN 0.457 nan 8.190 nan 0.000 0.446 25 P HA 0.310 nan 4.420 nan 0.000 0.276 25 P C 0.990 178.316 177.300 0.044 0.000 1.252 25 P CA 0.254 63.378 63.100 0.040 0.000 0.802 25 P CB 1.816 33.528 31.700 0.020 0.000 1.035 26 G N -0.019 108.797 108.800 0.026 0.000 2.396 26 G HA2 -0.087 3.873 3.960 0.000 0.000 0.214 26 G HA3 -0.087 3.873 3.960 0.000 0.000 0.214 26 G C 0.222 175.122 174.900 0.000 0.000 1.166 26 G CA 0.474 45.584 45.100 0.016 0.000 0.793 26 G HN 0.523 nan 8.290 nan 0.000 0.533 27 D N 0.557 120.953 120.400 -0.007 0.000 2.295 27 D HA 0.261 4.901 4.640 0.000 0.000 0.248 27 D C -0.994 175.298 176.300 -0.013 0.000 1.154 27 D CA -2.514 51.473 54.000 -0.021 0.000 0.857 27 D CB 1.939 42.722 40.800 -0.027 0.000 1.117 27 D HN -0.011 nan 8.370 nan 0.000 0.468 28 P HA -0.139 nan 4.420 nan 0.000 0.219 28 P C 0.409 177.705 177.300 -0.007 0.000 1.146 28 P CA 0.916 64.021 63.100 0.008 0.000 0.808 28 P CB 0.452 32.153 31.700 0.002 0.000 0.779 29 D N -0.865 119.520 120.400 -0.025 0.000 2.219 29 D HA -0.078 4.562 4.640 0.000 0.000 0.205 29 D C 2.134 178.390 176.300 -0.075 0.000 0.970 29 D CA 0.669 54.643 54.000 -0.042 0.000 0.851 29 D CB -0.483 40.295 40.800 -0.037 0.000 0.943 29 D HN 0.097 nan 8.370 nan 0.000 0.488 30 R N 0.104 120.565 120.500 -0.066 0.000 2.236 30 R HA -0.022 4.318 4.340 0.000 0.000 0.208 30 R C 1.668 177.893 176.300 -0.125 0.000 1.036 30 R CA 0.213 56.265 56.100 -0.080 0.000 1.001 30 R CB 0.094 30.366 30.300 -0.048 0.000 0.896 30 R HN 0.066 nan 8.270 nan 0.000 0.464 31 V N 0.947 120.781 119.914 -0.133 0.000 2.255 31 V HA -0.292 3.828 4.120 0.000 0.000 0.247 31 V C 2.261 178.089 176.094 -0.444 0.000 1.051 31 V CA 2.194 64.384 62.300 -0.184 0.000 1.018 31 V CB -0.524 31.253 31.823 -0.077 0.000 0.641 31 V HN 0.444 nan 8.190 nan 0.000 0.445 32 E N 0.041 119.834 120.200 -0.679 0.000 2.118 32 E HA -0.292 4.058 4.350 0.000 0.000 0.195 32 E C 2.231 178.482 176.600 -0.581 0.000 0.992 32 E CA 1.557 57.321 56.400 -1.060 0.000 0.804 32 E CB -0.010 29.175 29.700 -0.858 0.000 0.741 32 E HN 0.560 nan 8.360 nan 0.000 0.458 33 K N 0.132 120.330 120.400 -0.337 0.000 2.097 33 K HA -0.093 4.227 4.320 0.000 0.000 0.206 33 K C 2.036 178.538 176.600 -0.164 0.000 1.049 33 K CA 1.198 57.363 56.287 -0.204 0.000 0.933 33 K CB -0.042 32.377 32.500 -0.134 0.000 0.717 33 K HN 0.191 nan 8.250 nan 0.000 0.442 34 I N 0.339 120.811 120.570 -0.163 0.000 2.233 34 I HA -0.227 3.943 4.170 0.000 0.000 0.243 34 I C 2.317 178.373 176.117 -0.102 0.000 1.093 34 I CA 1.029 62.266 61.300 -0.105 0.000 1.380 34 I CB -0.299 37.657 38.000 -0.074 0.000 1.067 34 I HN 0.129 nan 8.210 nan 0.000 0.413 35 A N 0.750 123.474 122.820 -0.159 0.000 1.972 35 A HA -0.144 4.176 4.320 0.000 0.000 0.219 35 A C 2.484 180.028 177.584 -0.067 0.000 1.169 35 A CA 1.747 53.732 52.037 -0.087 0.000 0.635 35 A CB -0.762 18.184 19.000 -0.090 0.000 0.810 35 A HN 0.432 nan 8.150 nan 0.000 0.446 36 A N -1.005 121.731 122.820 -0.141 0.000 2.067 36 A HA 0.073 4.393 4.320 0.000 0.000 0.219 36 A C 1.886 179.446 177.584 -0.040 0.000 1.158 36 A CA 1.347 53.334 52.037 -0.083 0.000 0.661 36 A CB -0.398 18.532 19.000 -0.117 0.000 0.801 36 A HN 0.405 nan 8.150 nan 0.000 0.452 37 L N -0.978 120.219 121.223 -0.044 0.000 2.478 37 L HA 0.118 4.458 4.340 0.000 0.000 0.223 37 L C 1.174 178.037 176.870 -0.013 0.000 1.140 37 L CA 0.842 55.666 54.840 -0.027 0.000 0.842 37 L CB -0.285 41.755 42.059 -0.032 0.000 0.953 37 L HN 0.395 nan 8.230 nan 0.000 0.452 38 M N -1.733 117.865 119.600 -0.003 0.000 2.753 38 M HA 0.236 4.716 4.480 0.000 0.000 0.299 38 M C -0.295 176.020 176.300 0.024 0.000 1.219 38 M CA -0.762 54.544 55.300 0.010 0.000 0.900 38 M CB 0.888 33.498 32.600 0.017 0.000 1.628 38 M HN -0.183 nan 8.290 nan 0.000 0.502 39 D N 1.049 121.464 120.400 0.025 0.000 2.341 39 D HA 0.130 4.770 4.640 0.000 0.000 0.245 39 D C -0.466 175.862 176.300 0.047 0.000 1.106 39 D CA 0.080 54.098 54.000 0.030 0.000 0.905 39 D CB 0.756 41.567 40.800 0.019 0.000 1.202 39 D HN 0.439 nan 8.370 nan 0.000 0.426 40 K N 0.161 120.591 120.400 0.051 0.000 3.730 40 K HA -0.141 4.179 4.320 0.000 0.000 0.276 40 K C -2.394 174.266 176.600 0.099 0.000 0.904 40 K CA 0.149 56.471 56.287 0.060 0.000 0.741 40 K CB -1.041 31.481 32.500 0.036 0.000 1.542 40 K HN 0.308 nan 8.250 nan 0.000 0.446 41 P HA 0.161 nan 4.420 nan 0.000 0.276 41 P C -0.526 176.963 177.300 0.315 0.000 1.243 41 P CA -0.214 63.078 63.100 0.320 0.000 0.768 41 P CB 1.383 33.298 31.700 0.359 0.000 0.856 42 V N 4.159 124.156 119.914 0.139 0.000 2.686 42 V HA 0.271 4.391 4.120 0.000 0.000 0.306 42 V C 0.370 175.949 176.094 -0.858 0.000 1.065 42 V CA -0.892 61.222 62.300 -0.310 0.000 0.894 42 V CB 2.292 34.017 31.823 -0.162 0.000 1.004 42 V HN 0.482 nan 8.190 nan 0.000 0.424 43 K N 3.327 122.798 120.400 -1.547 0.000 2.350 43 K HA 0.408 4.728 4.320 0.000 0.000 0.279 43 K C 0.138 176.337 176.600 -0.668 0.000 1.027 43 K CA -0.154 55.158 56.287 -1.624 0.000 0.969 43 K CB 0.839 32.578 32.500 -1.268 0.000 0.954 43 K HN 0.621 nan 8.250 nan 0.000 0.474 44 L N 2.192 123.150 121.223 -0.441 0.000 2.435 44 L HA 0.328 4.668 4.340 0.000 0.000 0.195 44 L C 0.315 177.112 176.870 -0.122 0.000 1.072 44 L CA 0.098 54.818 54.840 -0.199 0.000 0.833 44 L CB 0.515 42.517 42.059 -0.096 0.000 1.081 44 L HN 0.727 nan 8.230 nan 0.000 0.485 45 A N -1.163 121.608 122.820 -0.081 0.000 2.612 45 A HA 0.641 4.961 4.320 0.000 0.000 0.293 45 A C -1.203 176.351 177.584 -0.049 0.000 1.075 45 A CA -0.278 51.727 52.037 -0.053 0.000 0.680 45 A CB 1.817 20.862 19.000 0.075 0.000 1.279 45 A HN -0.133 nan 8.150 nan 0.000 0.411 46 S N 0.142 115.715 115.700 -0.211 0.000 2.775 46 S HA 0.652 5.122 4.470 0.000 0.000 0.277 46 S C -1.659 172.730 174.600 -0.353 0.000 1.156 46 S CA -0.267 57.850 58.200 -0.139 0.000 1.081 46 S CB 0.170 63.334 63.200 -0.060 0.000 1.054 46 S HN 0.750 nan 8.310 nan 0.000 0.482 47 H N 2.666 121.834 119.070 0.162 0.000 2.782 47 H HA 0.613 5.169 4.556 -0.000 0.000 0.347 47 H C 0.420 175.863 175.328 0.191 0.000 1.038 47 H CA -0.746 55.406 56.048 0.173 0.000 1.255 47 H CB 1.238 31.122 29.762 0.204 0.000 1.623 47 H HN 0.704 nan 8.280 nan 0.000 0.525 48 R N 0.688 121.311 120.500 0.205 0.000 3.835 48 R HA -0.230 4.110 4.340 0.000 0.000 0.455 48 R C 0.927 177.161 176.300 -0.109 0.000 0.241 48 R CA 1.712 57.837 56.100 0.042 0.000 1.439 48 R CB -0.686 29.646 30.300 0.053 0.000 0.987 48 R HN 0.851 nan 8.270 nan 0.000 0.570 49 E N 2.070 122.029 120.200 -0.402 0.000 2.476 49 E HA 0.011 4.361 4.350 0.000 0.000 0.191 49 E C -0.126 176.219 176.600 -0.425 0.000 1.064 49 E CA 0.645 56.784 56.400 -0.435 0.000 0.866 49 E CB 0.057 29.462 29.700 -0.493 0.000 0.952 49 E HN 0.358 nan 8.360 nan 0.000 0.492 50 F N 1.738 121.742 119.950 0.090 0.000 2.303 50 F HA 0.304 4.831 4.527 0.000 0.000 0.368 50 F C 0.242 176.108 175.800 0.109 0.000 1.105 50 F CA -0.753 57.311 58.000 0.106 0.000 1.153 50 F CB 1.353 40.434 39.000 0.135 0.000 1.362 50 F HN -0.312 nan 8.300 nan 0.000 0.511 51 T N 1.624 116.321 114.554 0.237 0.000 2.829 51 T HA 0.492 4.842 4.350 0.000 0.000 0.282 51 T C -0.018 174.836 174.700 0.256 0.000 0.990 51 T CA -0.494 61.735 62.100 0.215 0.000 1.028 51 T CB 1.392 70.373 68.868 0.189 0.000 0.951 51 T HN 0.381 nan 8.240 nan 0.000 0.460 52 T N 2.818 117.520 114.554 0.247 0.000 2.848 52 T HA 0.493 4.843 4.350 0.000 0.000 0.285 52 T C -1.289 173.565 174.700 0.257 0.000 0.995 52 T CA -0.619 61.621 62.100 0.234 0.000 0.970 52 T CB 0.832 69.788 68.868 0.147 0.000 0.976 52 T HN 0.482 nan 8.240 nan 0.000 0.441 53 W N 1.798 123.116 121.300 0.031 0.000 2.761 53 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 53 W C 0.064 176.589 176.519 0.011 0.000 1.072 53 W CA -1.029 56.327 57.345 0.018 0.000 1.215 53 W CB 1.431 30.899 29.460 0.014 0.000 1.420 53 W HN 0.382 nan 8.180 nan 0.000 0.519 54 R N 2.024 122.621 120.500 0.162 0.000 2.445 54 R HA 0.846 5.186 4.340 0.000 0.000 0.308 54 R C -0.620 175.763 176.300 0.138 0.000 0.961 54 R CA -0.287 55.876 56.100 0.105 0.000 0.862 54 R CB 1.194 31.508 30.300 0.023 0.000 1.144 54 R HN 0.627 nan 8.270 nan 0.000 0.447 55 A N 2.971 125.858 122.820 0.111 0.000 2.475 55 A HA 0.535 4.855 4.320 0.000 0.000 0.281 55 A C -1.399 176.215 177.584 0.051 0.000 1.263 55 A CA -0.672 51.424 52.037 0.098 0.000 0.776 55 A CB 1.765 20.829 19.000 0.107 0.000 1.347 55 A HN 0.721 nan 8.150 nan 0.000 0.443 56 E N -0.403 119.821 120.200 0.040 0.000 2.224 56 E HA 0.540 4.890 4.350 0.000 0.000 0.265 56 E C -2.231 174.378 176.600 0.014 0.000 0.878 56 E CA -0.557 55.856 56.400 0.021 0.000 0.759 56 E CB 1.901 31.612 29.700 0.018 0.000 1.164 56 E HN 0.405 nan 8.360 nan 0.000 0.414 57 L N 4.324 125.550 121.223 0.005 0.000 2.372 57 L HA 0.320 4.660 4.340 0.000 0.000 0.274 57 L C -0.976 175.891 176.870 -0.004 0.000 0.988 57 L CA -0.031 54.809 54.840 -0.001 0.000 0.833 57 L CB 1.371 43.427 42.059 -0.005 0.000 1.236 57 L HN 0.585 nan 8.230 nan 0.000 0.410 58 D N 4.417 124.815 120.400 -0.004 0.000 2.708 58 D HA -0.196 4.444 4.640 0.000 0.000 0.236 58 D C 1.148 177.446 176.300 -0.004 0.000 1.146 58 D CA 1.581 55.578 54.000 -0.005 0.000 0.662 58 D CB -0.908 39.887 40.800 -0.008 0.000 1.059 58 D HN 1.163 nan 8.370 nan 0.000 0.428 59 G N -0.848 107.951 108.800 -0.002 0.000 2.162 59 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 59 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 59 G C 0.272 175.170 174.900 -0.004 0.000 0.976 59 G CA 0.845 45.944 45.100 -0.002 0.000 0.655 59 G HN 0.479 nan 8.290 nan 0.000 0.533 60 K N 1.174 121.572 120.400 -0.005 0.000 2.345 60 K HA 0.556 4.876 4.320 0.000 0.000 0.255 60 K C -2.418 174.179 176.600 -0.006 0.000 0.934 60 K CA -2.183 54.099 56.287 -0.008 0.000 0.801 60 K CB 2.680 35.173 32.500 -0.012 0.000 1.137 60 K HN -0.013 nan 8.250 nan 0.000 0.424 61 P HA 0.046 nan 4.420 nan 0.000 0.271 61 P C -0.779 176.515 177.300 -0.010 0.000 1.216 61 P CA -0.233 62.864 63.100 -0.004 0.000 0.771 61 P CB 0.877 32.572 31.700 -0.008 0.000 0.864 62 V N 4.776 124.691 119.914 0.001 0.000 2.789 62 V HA 0.372 4.492 4.120 0.000 0.000 0.311 62 V C 0.200 176.303 176.094 0.015 0.000 1.073 62 V CA -0.823 61.474 62.300 -0.005 0.000 0.921 62 V CB 2.512 34.333 31.823 -0.004 0.000 1.009 62 V HN 0.411 nan 8.190 nan 0.000 0.426 63 I N 3.742 124.313 120.570 0.002 0.000 2.437 63 I HA 0.507 4.677 4.170 0.000 0.000 0.298 63 I C -0.353 175.795 176.117 0.053 0.000 0.984 63 I CA -0.466 60.854 61.300 0.033 0.000 1.214 63 I CB 1.988 39.993 38.000 0.007 0.000 1.365 63 I HN 0.274 nan 8.210 nan 0.000 0.469 64 V N 5.423 125.401 119.914 0.108 0.000 2.409 64 V HA 0.411 4.531 4.120 0.000 0.000 0.291 64 V C -0.398 175.786 176.094 0.149 0.000 1.020 64 V CA -0.516 61.849 62.300 0.109 0.000 0.848 64 V CB 1.982 33.860 31.823 0.092 0.000 0.990 64 V HN 0.880 nan 8.190 nan 0.000 0.430 65 C N 5.064 124.448 119.300 0.139 0.000 2.516 65 C HA 0.679 5.139 4.460 0.000 0.000 0.338 65 C C 0.522 175.618 174.990 0.177 0.000 1.132 65 C CA -0.439 58.683 59.018 0.174 0.000 1.310 65 C CB 0.980 28.824 27.740 0.173 0.000 1.898 65 C HN 1.052 nan 8.230 nan 0.000 0.452 66 S N 3.429 119.242 115.700 0.189 0.000 2.565 66 S HA 0.348 4.818 4.470 0.000 0.000 0.276 66 S C 0.954 175.699 174.600 0.242 0.000 1.326 66 S CA 0.433 58.729 58.200 0.160 0.000 1.045 66 S CB 1.360 64.622 63.200 0.103 0.000 0.918 66 S HN 1.032 nan 8.310 nan 0.000 0.505 67 T N -0.469 114.187 114.554 0.170 0.000 3.023 67 T HA 0.520 4.870 4.350 0.000 0.000 0.249 67 T C 1.215 175.965 174.700 0.084 0.000 1.050 67 T CA 0.375 62.600 62.100 0.209 0.000 1.088 67 T CB -0.938 68.007 68.868 0.129 0.000 0.946 67 T HN 1.997 nan 8.240 nan 0.000 0.480 68 G N 1.458 110.251 108.800 -0.012 0.000 2.796 68 G HA2 -0.098 3.862 3.960 0.000 0.000 0.571 68 G HA3 -0.098 3.862 3.960 0.000 0.000 0.571 68 G C -0.609 174.271 174.900 -0.032 0.000 1.370 68 G CA -0.555 44.498 45.100 -0.078 0.000 0.856 68 G HN 0.660 nan 8.290 nan 0.000 0.538 69 I N 2.075 122.618 120.570 -0.045 0.000 2.471 69 I HA 0.495 4.665 4.170 0.000 0.000 0.286 69 I C 1.159 177.269 176.117 -0.012 0.000 1.079 69 I CA 1.221 62.508 61.300 -0.022 0.000 1.398 69 I CB 0.543 38.523 38.000 -0.033 0.000 1.403 69 I HN 2.024 nan 8.210 nan 0.000 0.530 70 G N 3.928 112.730 108.800 0.004 0.000 2.675 70 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 70 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 70 G C 0.542 175.449 174.900 0.010 0.000 1.215 70 G CA -0.496 44.608 45.100 0.006 0.000 0.777 70 G HN 0.945 nan 8.290 nan 0.000 0.638 71 G N 0.786 109.590 108.800 0.007 0.000 2.469 71 G HA2 0.020 3.980 3.960 0.000 0.000 0.219 71 G HA3 0.020 3.980 3.960 0.000 0.000 0.219 71 G C 0.170 175.078 174.900 0.013 0.000 1.150 71 G CA 2.153 47.257 45.100 0.007 0.000 0.763 71 G HN 0.700 nan 8.290 nan 0.000 0.561 72 P HA -0.151 nan 4.420 nan 0.000 0.214 72 P C 2.449 179.777 177.300 0.047 0.000 1.163 72 P CA 2.541 65.642 63.100 0.003 0.000 0.889 72 P CB -0.275 31.418 31.700 -0.011 0.000 0.790 73 S N -2.403 113.340 115.700 0.072 0.000 2.428 73 S HA -0.080 4.390 4.470 0.000 0.000 0.230 73 S C 1.889 176.635 174.600 0.245 0.000 1.014 73 S CA 1.524 59.841 58.200 0.194 0.000 0.957 73 S CB -1.833 61.425 63.200 0.096 0.000 0.784 73 S HN 0.090 nan 8.310 nan 0.000 0.499 74 T N 3.186 117.810 114.554 0.118 0.000 2.708 74 T HA -0.116 4.234 4.350 0.000 0.000 0.266 74 T C 2.322 177.024 174.700 0.003 0.000 1.037 74 T CA 1.863 64.002 62.100 0.066 0.000 1.146 74 T CB -0.735 68.139 68.868 0.011 0.000 0.865 74 T HN 0.789 nan 8.240 nan 0.000 0.435 75 S N 1.185 116.894 115.700 0.015 0.000 2.419 75 S HA -0.033 4.437 4.470 0.000 0.000 0.233 75 S C 2.057 176.671 174.600 0.024 0.000 1.016 75 S CA 0.767 58.984 58.200 0.028 0.000 0.974 75 S CB -0.746 62.564 63.200 0.183 0.000 0.786 75 S HN 0.505 nan 8.310 nan 0.000 0.492 76 I N 1.978 122.548 120.570 -0.001 0.000 2.233 76 I HA -0.058 4.112 4.170 0.000 0.000 0.243 76 I C 3.111 179.112 176.117 -0.193 0.000 1.093 76 I CA 1.021 62.257 61.300 -0.108 0.000 1.380 76 I CB -0.697 37.161 38.000 -0.236 0.000 1.067 76 I HN 0.421 nan 8.210 nan 0.000 0.413 77 A N 0.514 123.223 122.820 -0.186 0.000 1.883 77 A HA -0.163 4.157 4.320 0.000 0.000 0.217 77 A C 2.414 179.970 177.584 -0.047 0.000 1.186 77 A CA 1.929 53.871 52.037 -0.158 0.000 0.624 77 A CB -1.007 18.036 19.000 0.072 0.000 0.822 77 A HN 0.239 nan 8.150 nan 0.000 0.444 78 V N 0.168 120.014 119.914 -0.112 0.000 2.307 78 V HA -0.230 3.890 4.120 0.000 0.000 0.245 78 V C 2.629 178.637 176.094 -0.142 0.000 1.045 78 V CA 2.420 64.540 62.300 -0.300 0.000 1.024 78 V CB -0.777 30.665 31.823 -0.635 0.000 0.651 78 V HN 0.770 nan 8.190 nan 0.000 0.449 79 E N 1.021 121.165 120.200 -0.093 0.000 2.051 79 E HA -0.248 4.102 4.350 0.000 0.000 0.192 79 E C 2.072 178.693 176.600 0.034 0.000 0.991 79 E CA 2.005 58.403 56.400 -0.004 0.000 0.799 79 E CB -0.337 29.398 29.700 0.058 0.000 0.748 79 E HN 0.667 nan 8.360 nan 0.000 0.449 80 E N -0.174 120.034 120.200 0.014 0.000 2.150 80 E HA -0.094 4.256 4.350 0.000 0.000 0.193 80 E C 2.236 178.858 176.600 0.037 0.000 0.985 80 E CA 0.853 57.257 56.400 0.007 0.000 0.814 80 E CB -0.102 29.581 29.700 -0.029 0.000 0.752 80 E HN 0.310 nan 8.360 nan 0.000 0.466 81 L N 0.476 121.757 121.223 0.096 0.000 2.093 81 L HA -0.143 4.197 4.340 0.000 0.000 0.208 81 L C 2.511 179.486 176.870 0.175 0.000 1.085 81 L CA 0.843 55.777 54.840 0.158 0.000 0.755 81 L CB -0.318 41.925 42.059 0.306 0.000 0.904 81 L HN 0.142 nan 8.230 nan 0.000 0.435 82 A N -0.697 122.273 122.820 0.249 0.000 1.930 82 A HA -0.228 4.092 4.320 0.000 0.000 0.217 82 A C 2.189 179.824 177.584 0.086 0.000 1.175 82 A CA 1.293 53.450 52.037 0.200 0.000 0.627 82 A CB -0.367 18.746 19.000 0.189 0.000 0.815 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 Q N -0.661 119.172 119.800 0.055 0.000 2.170 83 Q HA -0.039 4.301 4.340 0.000 0.000 0.203 83 Q C 1.620 177.621 176.000 0.002 0.000 0.976 83 Q CA 1.161 56.973 55.803 0.015 0.000 0.858 83 Q CB -0.226 28.504 28.738 -0.013 0.000 0.907 83 Q HN 0.684 nan 8.270 nan 0.000 0.433 84 L N -1.531 119.697 121.223 0.008 0.000 2.558 84 L HA 0.134 4.474 4.340 0.000 0.000 0.225 84 L C 1.231 178.095 176.870 -0.010 0.000 1.128 84 L CA 0.576 55.413 54.840 -0.006 0.000 0.868 84 L CB 0.334 42.391 42.059 -0.004 0.000 1.006 84 L HN 0.391 nan 8.230 nan 0.000 0.454 85 G N -0.610 108.188 108.800 -0.002 0.000 2.260 85 G HA2 -0.164 3.796 3.960 0.000 0.000 0.179 85 G HA3 -0.164 3.796 3.960 0.000 0.000 0.179 85 G C 0.208 175.082 174.900 -0.044 0.000 1.002 85 G CA -0.729 44.361 45.100 -0.016 0.000 0.677 85 G HN 0.030 nan 8.290 nan 0.000 0.486 86 I N 1.566 122.092 120.570 -0.073 0.000 2.598 86 I HA 0.277 4.447 4.170 0.000 0.000 0.284 86 I C 1.378 177.383 176.117 -0.186 0.000 1.140 86 I CA 0.254 61.418 61.300 -0.227 0.000 1.420 86 I CB 0.968 38.696 38.000 -0.453 0.000 1.387 86 I HN 0.103 nan 8.210 nan 0.000 0.553 87 R N 3.144 123.526 120.500 -0.197 0.000 2.316 87 R HA 0.174 4.514 4.340 0.000 0.000 0.201 87 R C -0.027 176.234 176.300 -0.066 0.000 0.888 87 R CA 0.340 56.405 56.100 -0.058 0.000 1.041 87 R CB 0.326 30.613 30.300 -0.023 0.000 1.115 87 R HN 0.519 nan 8.270 nan 0.000 0.559 88 T N 1.419 115.824 114.554 -0.248 0.000 2.812 88 T HA 0.553 4.903 4.350 0.000 0.000 0.282 88 T C -0.919 173.572 174.700 -0.348 0.000 0.990 88 T CA -0.294 61.713 62.100 -0.155 0.000 0.960 88 T CB 1.133 69.947 68.868 -0.091 0.000 0.948 88 T HN -0.162 nan 8.240 nan 0.000 0.438 89 F N 2.740 122.687 119.950 -0.005 0.000 2.477 89 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 89 F C -0.182 175.615 175.800 -0.004 0.000 1.130 89 F CA -1.024 56.973 58.000 -0.004 0.000 0.948 89 F CB 1.289 40.282 39.000 -0.011 0.000 1.154 89 F HN 0.226 nan 8.300 nan 0.000 0.439 90 L N 4.516 125.819 121.223 0.133 0.000 2.295 90 L HA 0.491 4.831 4.340 0.000 0.000 0.281 90 L C 0.016 176.936 176.870 0.082 0.000 1.018 90 L CA -0.638 54.250 54.840 0.081 0.000 0.841 90 L CB 1.553 43.631 42.059 0.031 0.000 1.218 90 L HN 0.575 nan 8.230 nan 0.000 0.424 91 R N 3.245 123.789 120.500 0.074 0.000 2.298 91 R HA 0.433 4.773 4.340 0.000 0.000 0.310 91 R C -0.822 175.500 176.300 0.037 0.000 1.068 91 R CA -0.499 55.636 56.100 0.058 0.000 0.957 91 R CB 1.048 31.376 30.300 0.046 0.000 1.003 91 R HN 0.534 nan 8.270 nan 0.000 0.454 92 I N 4.166 124.756 120.570 0.033 0.000 2.355 92 I HA 0.533 4.703 4.170 0.000 0.000 0.288 92 I C -0.527 175.602 176.117 0.021 0.000 0.999 92 I CA 0.037 61.350 61.300 0.022 0.000 1.163 92 I CB 1.601 39.609 38.000 0.014 0.000 1.316 92 I HN 0.709 nan 8.210 nan 0.000 0.454 93 G N 4.102 112.914 108.800 0.020 0.000 2.818 93 G HA2 0.701 4.661 3.960 0.000 0.000 0.286 93 G HA3 0.701 4.661 3.960 0.000 0.000 0.286 93 G C -0.947 173.965 174.900 0.021 0.000 1.364 93 G CA -0.363 44.749 45.100 0.021 0.000 0.938 93 G HN 0.613 nan 8.290 nan 0.000 0.490 94 T N -2.943 111.626 114.554 0.025 0.000 2.940 94 T HA 0.763 5.113 4.350 0.000 0.000 0.288 94 T C -0.361 174.361 174.700 0.038 0.000 1.033 94 T CA -0.678 61.440 62.100 0.029 0.000 1.033 94 T CB 2.086 70.972 68.868 0.030 0.000 1.079 94 T HN 0.833 nan 8.240 nan 0.000 0.496 95 T N -0.548 114.027 114.554 0.036 0.000 2.885 95 T HA 0.632 4.982 4.350 0.000 0.000 0.322 95 T C -0.712 174.004 174.700 0.027 0.000 1.387 95 T CA -0.420 61.700 62.100 0.034 0.000 1.041 95 T CB 1.302 70.179 68.868 0.015 0.000 1.287 95 T HN 1.180 nan 8.240 nan 0.000 0.491 96 G N 1.573 110.390 108.800 0.029 0.000 2.370 96 G HA2 0.659 4.619 3.960 0.000 0.000 0.317 96 G HA3 0.659 4.619 3.960 0.000 0.000 0.317 96 G C -0.096 174.800 174.900 -0.006 0.000 1.162 96 G CA -0.215 44.895 45.100 0.016 0.000 0.922 96 G HN 0.964 nan 8.290 nan 0.000 0.454 97 A N 2.120 124.915 122.820 -0.043 0.000 2.340 97 A HA 0.574 4.894 4.320 0.000 0.000 0.268 97 A C 1.050 178.580 177.584 -0.088 0.000 1.100 97 A CA -0.525 51.453 52.037 -0.098 0.000 0.803 97 A CB 0.320 19.236 19.000 -0.140 0.000 1.043 97 A HN 1.226 nan 8.150 nan 0.000 0.488 98 I N -2.020 118.473 120.570 -0.129 0.000 4.154 98 I HA 0.239 4.409 4.170 0.000 0.000 0.334 98 I C -0.114 175.954 176.117 -0.082 0.000 1.371 98 I CA -0.296 60.950 61.300 -0.090 0.000 1.110 98 I CB 0.189 38.111 38.000 -0.130 0.000 1.085 98 I HN 0.324 nan 8.210 nan 0.000 0.398 99 Q N 2.080 121.795 119.800 -0.141 0.000 2.256 99 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 99 Q C -1.920 173.986 176.000 -0.157 0.000 0.936 99 Q CA -1.935 53.788 55.803 -0.134 0.000 0.903 99 Q CB 1.879 30.487 28.738 -0.217 0.000 1.263 99 Q HN -0.017 nan 8.270 nan 0.000 0.440 100 P HA -0.165 nan 4.420 nan 0.000 0.218 100 P C 0.775 178.065 177.300 -0.017 0.000 1.149 100 P CA 1.520 64.612 63.100 -0.013 0.000 0.817 100 P CB 0.095 31.819 31.700 0.041 0.000 0.785 101 H N -2.110 116.933 119.070 -0.044 0.000 2.547 101 H HA 0.166 4.722 4.556 0.000 0.000 0.272 101 H C 0.541 175.830 175.328 -0.064 0.000 0.989 101 H CA -0.043 55.989 56.048 -0.026 0.000 1.214 101 H CB -1.017 28.748 29.762 0.004 0.000 1.389 101 H HN 0.055 nan 8.280 nan 0.000 0.577 102 I N 2.366 122.572 120.570 -0.606 0.000 2.312 102 I HA 0.115 4.285 4.170 0.000 0.000 0.291 102 I C -0.364 175.629 176.117 -0.207 0.000 1.031 102 I CA -0.169 60.802 61.300 -0.549 0.000 1.293 102 I CB 0.860 38.410 38.000 -0.751 0.000 1.403 102 I HN 0.341 nan 8.210 nan 0.000 0.484 103 N N 4.306 122.966 118.700 -0.067 0.000 2.495 103 N HA 0.360 5.100 4.740 0.000 0.000 0.280 103 N C -0.694 174.806 175.510 -0.017 0.000 1.168 103 N CA -0.831 52.206 53.050 -0.022 0.000 0.978 103 N CB 1.518 40.016 38.487 0.018 0.000 1.191 103 N HN 0.217 nan 8.380 nan 0.000 0.497 104 V N 1.270 121.174 119.914 -0.016 0.000 2.617 104 V HA 0.159 4.279 4.120 0.000 0.000 0.304 104 V C 1.399 177.487 176.094 -0.009 0.000 1.040 104 V CA 1.563 63.856 62.300 -0.012 0.000 1.149 104 V CB 0.097 31.914 31.823 -0.010 0.000 0.914 104 V HN 1.086 nan 8.190 nan 0.000 0.487 105 G N 3.781 112.577 108.800 -0.007 0.000 2.232 105 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 105 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 105 G C -0.053 174.858 174.900 0.018 0.000 0.996 105 G CA 0.001 45.089 45.100 -0.019 0.000 0.626 105 G HN 0.672 nan 8.290 nan 0.000 0.509 106 D N 0.092 120.521 120.400 0.049 0.000 2.382 106 D HA 0.450 5.090 4.640 0.000 0.000 0.240 106 D C 0.385 176.747 176.300 0.104 0.000 1.146 106 D CA 0.151 54.215 54.000 0.107 0.000 0.897 106 D CB 1.990 42.898 40.800 0.181 0.000 1.197 106 D HN 0.418 nan 8.370 nan 0.000 0.432 107 V N 2.902 122.887 119.914 0.119 0.000 2.435 107 V HA 0.433 4.553 4.120 0.000 0.000 0.290 107 V C -0.842 175.311 176.094 0.098 0.000 1.030 107 V CA -0.583 61.771 62.300 0.090 0.000 0.881 107 V CB 0.898 32.763 31.823 0.071 0.000 0.983 107 V HN 0.335 nan 8.190 nan 0.000 0.445 108 L N 6.924 128.189 121.223 0.070 0.000 2.313 108 L HA 0.630 4.970 4.340 0.000 0.000 0.283 108 L C -0.733 176.159 176.870 0.037 0.000 1.013 108 L CA -0.875 54.005 54.840 0.067 0.000 0.816 108 L CB 1.904 43.985 42.059 0.037 0.000 1.236 108 L HN 0.341 nan 8.230 nan 0.000 0.419 109 V N 1.695 121.630 119.914 0.035 0.000 2.370 109 V HA 0.306 4.426 4.120 0.000 0.000 0.283 109 V C 0.246 176.348 176.094 0.013 0.000 1.023 109 V CA -0.392 61.917 62.300 0.014 0.000 0.857 109 V CB 1.722 33.545 31.823 -0.000 0.000 0.985 109 V HN 0.743 nan 8.190 nan 0.000 0.443 110 T N 3.551 118.108 114.554 0.005 0.000 2.743 110 T HA 0.205 4.555 4.350 0.000 0.000 0.293 110 T C 1.342 176.045 174.700 0.005 0.000 0.945 110 T CA 0.142 62.242 62.100 0.001 0.000 1.030 110 T CB 1.228 70.092 68.868 -0.006 0.000 0.912 110 T HN 0.959 nan 8.240 nan 0.000 0.483 111 T N 0.980 115.539 114.554 0.008 0.000 2.851 111 T HA 0.439 4.789 4.350 0.000 0.000 0.262 111 T C 0.773 175.481 174.700 0.013 0.000 1.043 111 T CA 0.307 62.418 62.100 0.019 0.000 1.140 111 T CB 0.138 69.022 68.868 0.028 0.000 0.872 111 T HN 0.750 nan 8.240 nan 0.000 0.446 112 A N -0.082 122.737 122.820 -0.002 0.000 2.601 112 A HA 0.684 5.004 4.320 0.000 0.000 0.291 112 A C -1.033 176.532 177.584 -0.031 0.000 1.075 112 A CA -0.826 51.204 52.037 -0.012 0.000 0.671 112 A CB 1.337 20.328 19.000 -0.016 0.000 1.277 112 A HN 0.190 nan 8.150 nan 0.000 0.417 113 S N -0.268 115.411 115.700 -0.035 0.000 2.503 113 S HA 0.582 5.052 4.470 0.000 0.000 0.301 113 S C -0.363 174.185 174.600 -0.086 0.000 1.087 113 S CA -0.513 57.649 58.200 -0.063 0.000 1.042 113 S CB 1.651 64.827 63.200 -0.041 0.000 1.043 113 S HN 0.870 nan 8.310 nan 0.000 0.489 114 V N 3.523 123.335 119.914 -0.169 0.000 2.479 114 V HA 0.176 4.296 4.120 0.000 0.000 0.281 114 V C 0.609 176.623 176.094 -0.134 0.000 1.031 114 V CA 0.058 62.217 62.300 -0.234 0.000 1.038 114 V CB -0.084 31.392 31.823 -0.578 0.000 0.981 114 V HN 0.695 nan 8.190 nan 0.000 0.478 115 R N 5.318 125.792 120.500 -0.043 0.000 2.891 115 R HA 0.328 4.668 4.340 0.000 0.000 0.248 115 R C -0.007 176.344 176.300 0.085 0.000 1.439 115 R CA -0.136 55.983 56.100 0.032 0.000 1.288 115 R CB 0.046 30.388 30.300 0.070 0.000 1.212 115 R HN 0.674 nan 8.270 nan 0.000 0.605 116 L N 2.179 123.460 121.223 0.096 0.000 2.851 116 L HA 0.158 4.498 4.340 0.000 0.000 0.237 116 L C 0.202 177.179 176.870 0.178 0.000 1.257 116 L CA -0.282 54.692 54.840 0.222 0.000 1.061 116 L CB -0.711 41.537 42.059 0.314 0.000 1.372 116 L HN 0.485 nan 8.230 nan 0.000 0.493 117 D N -1.295 119.179 120.400 0.124 0.000 2.450 117 D HA 0.302 4.942 4.640 0.000 0.000 0.238 117 D C 0.697 177.054 176.300 0.095 0.000 1.020 117 D CA -0.408 53.646 54.000 0.091 0.000 1.010 117 D CB 2.044 42.879 40.800 0.057 0.000 1.342 117 D HN -0.054 nan 8.370 nan 0.000 0.530 118 G N -0.683 108.153 108.800 0.061 0.000 2.576 118 G HA2 0.176 4.136 3.960 0.000 0.000 0.210 118 G HA3 0.176 4.136 3.960 0.000 0.000 0.210 118 G C 1.343 176.241 174.900 -0.002 0.000 1.143 118 G CA 0.644 45.778 45.100 0.057 0.000 0.819 118 G HN 0.621 nan 8.290 nan 0.000 0.534 119 A N 1.751 124.522 122.820 -0.080 0.000 1.933 119 A HA -0.042 4.278 4.320 0.000 0.000 0.218 119 A C 2.698 180.362 177.584 0.132 0.000 1.175 119 A CA 2.511 54.461 52.037 -0.145 0.000 0.628 119 A CB -0.758 18.215 19.000 -0.044 0.000 0.814 119 A HN 0.745 nan 8.150 nan 0.000 0.444 120 S N 0.136 115.936 115.700 0.165 0.000 2.400 120 S HA -0.126 4.344 4.470 0.000 0.000 0.232 120 S C 1.769 176.523 174.600 0.257 0.000 1.025 120 S CA 1.511 59.850 58.200 0.231 0.000 0.993 120 S CB -0.747 62.538 63.200 0.141 0.000 0.808 120 S HN 0.456 nan 8.310 nan 0.000 0.478 121 L N 0.712 122.068 121.223 0.221 0.000 2.275 121 L HA -0.020 4.320 4.340 0.000 0.000 0.215 121 L C 2.426 179.402 176.870 0.177 0.000 1.119 121 L CA 1.170 56.127 54.840 0.196 0.000 0.790 121 L CB -0.663 41.509 42.059 0.188 0.000 0.919 121 L HN 0.507 nan 8.230 nan 0.000 0.443 122 H N -1.852 117.186 119.070 -0.052 0.000 2.555 122 H HA -0.008 4.548 4.556 -0.000 0.000 0.269 122 H C 1.341 176.365 175.328 -0.507 0.000 0.988 122 H CA 0.631 56.512 56.048 -0.278 0.000 1.178 122 H CB 0.392 29.929 29.762 -0.376 0.000 1.373 122 H HN 0.351 nan 8.280 nan 0.000 0.588 123 F N -0.294 119.690 119.950 0.056 0.000 2.619 123 F HA 0.415 4.942 4.527 0.000 0.000 0.281 123 F C 0.871 176.598 175.800 -0.122 0.000 1.065 123 F CA -0.011 57.966 58.000 -0.039 0.000 1.304 123 F CB 0.989 39.955 39.000 -0.057 0.000 1.059 123 F HN -0.052 nan 8.300 nan 0.000 0.648 124 A N 0.528 123.388 122.820 0.067 0.000 2.547 124 A HA 0.620 4.940 4.320 0.000 0.000 0.297 124 A C -2.774 174.838 177.584 0.046 0.000 1.056 124 A CA -1.484 50.509 52.037 -0.073 0.000 0.688 124 A CB 0.693 19.462 19.000 -0.384 0.000 1.282 124 A HN -0.173 nan 8.150 nan 0.000 0.400 125 P HA 0.084 nan 4.420 nan 0.000 0.270 125 P C 0.893 178.278 177.300 0.141 0.000 1.223 125 P CA -0.306 62.847 63.100 0.088 0.000 0.785 125 P CB 0.665 32.411 31.700 0.075 0.000 0.923 126 L N 1.817 123.111 121.223 0.118 0.000 2.081 126 L HA -0.221 4.119 4.340 0.000 0.000 0.212 126 L C 2.357 179.308 176.870 0.134 0.000 1.080 126 L CA 1.963 56.878 54.840 0.124 0.000 0.754 126 L CB -1.333 40.786 42.059 0.100 0.000 0.893 126 L HN 0.490 nan 8.230 nan 0.000 0.433 127 E N -1.205 119.072 120.200 0.128 0.000 2.265 127 E HA -0.268 4.082 4.350 0.000 0.000 0.196 127 E C 0.858 177.535 176.600 0.128 0.000 0.996 127 E CA 0.269 56.734 56.400 0.109 0.000 0.832 127 E CB -0.809 28.947 29.700 0.092 0.000 0.756 127 E HN 0.409 nan 8.360 nan 0.000 0.491 128 F N 4.207 124.181 119.950 0.039 0.000 2.495 128 F HA 0.192 4.719 4.527 0.000 0.000 0.365 128 F C -1.993 173.827 175.800 0.034 0.000 1.090 128 F CA -2.528 55.495 58.000 0.038 0.000 1.235 128 F CB 0.684 39.711 39.000 0.046 0.000 1.119 128 F HN -0.147 nan 8.300 nan 0.000 0.562 129 P HA 0.159 nan 4.420 nan 0.000 0.280 129 P C -1.206 176.090 177.300 -0.006 0.000 1.244 129 P CA -0.432 62.582 63.100 -0.143 0.000 0.784 129 P CB 1.270 32.829 31.700 -0.234 0.000 0.913 130 A N 3.928 126.782 122.820 0.057 0.000 3.048 130 A HA 0.235 4.555 4.320 0.000 0.000 0.264 130 A C 0.305 177.907 177.584 0.031 0.000 1.796 130 A CA -0.290 51.793 52.037 0.077 0.000 1.445 130 A CB -1.034 17.998 19.000 0.054 0.000 1.074 130 A HN 0.465 nan 8.150 nan 0.000 0.621 131 V N 1.853 121.781 119.914 0.023 0.000 2.481 131 V HA 0.655 4.775 4.120 0.000 0.000 0.286 131 V C 0.690 176.808 176.094 0.039 0.000 1.042 131 V CA -0.174 62.132 62.300 0.010 0.000 0.928 131 V CB 1.260 33.066 31.823 -0.029 0.000 0.986 131 V HN 0.890 nan 8.190 nan 0.000 0.462 132 A N 4.351 127.194 122.820 0.038 0.000 2.332 132 A HA 0.369 4.689 4.320 0.000 0.000 0.258 132 A C 0.086 177.712 177.584 0.070 0.000 1.087 132 A CA -0.210 51.855 52.037 0.046 0.000 0.802 132 A CB 0.144 19.163 19.000 0.032 0.000 1.042 132 A HN 1.029 nan 8.150 nan 0.000 0.489 133 D N 0.121 120.566 120.400 0.074 0.000 2.424 133 D HA 0.116 4.756 4.640 0.000 0.000 0.244 133 D C 0.703 177.071 176.300 0.114 0.000 1.134 133 D CA -0.007 54.053 54.000 0.101 0.000 0.881 133 D CB 0.152 41.004 40.800 0.086 0.000 1.191 133 D HN 0.408 nan 8.370 nan 0.000 0.445 134 F N 2.903 122.860 119.950 0.013 0.000 2.134 134 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 134 F C 1.829 177.634 175.800 0.008 0.000 1.097 134 F CA 1.433 59.438 58.000 0.007 0.000 1.264 134 F CB 0.143 39.146 39.000 0.004 0.000 1.001 134 F HN 0.538 nan 8.300 nan 0.000 0.479 135 E N -0.579 119.624 120.200 0.005 0.000 2.072 135 E HA -0.220 4.130 4.350 0.000 0.000 0.191 135 E C 2.336 178.864 176.600 -0.120 0.000 0.985 135 E CA 1.451 57.799 56.400 -0.086 0.000 0.801 135 E CB -0.454 29.265 29.700 0.032 0.000 0.750 135 E HN 0.451 nan 8.360 nan 0.000 0.452 136 C N 0.455 119.720 119.300 -0.058 0.000 2.446 136 C HA -0.095 4.365 4.460 0.000 0.000 0.277 136 C C 2.872 177.812 174.990 -0.083 0.000 1.275 136 C CA 1.094 60.084 59.018 -0.047 0.000 1.727 136 C CB -0.900 26.840 27.740 0.001 0.000 2.010 136 C HN 0.506 nan 8.230 nan 0.000 0.486 137 T N 0.447 114.935 114.554 -0.111 0.000 2.737 137 T HA -0.154 4.196 4.350 0.000 0.000 0.265 137 T C 1.827 176.407 174.700 -0.200 0.000 1.038 137 T CA 2.115 64.138 62.100 -0.128 0.000 1.144 137 T CB -0.548 68.259 68.868 -0.102 0.000 0.866 137 T HN 0.569 nan 8.240 nan 0.000 0.434 138 T N 2.073 116.411 114.554 -0.360 0.000 2.684 138 T HA -0.080 4.270 4.350 0.000 0.000 0.267 138 T C 2.395 176.976 174.700 -0.198 0.000 1.036 138 T CA 1.285 63.165 62.100 -0.366 0.000 1.148 138 T CB -0.602 67.918 68.868 -0.579 0.000 0.863 138 T HN 0.440 nan 8.240 nan 0.000 0.436 139 A N 1.012 123.736 122.820 -0.159 0.000 1.902 139 A HA -0.013 4.307 4.320 0.000 0.000 0.217 139 A C 2.319 179.855 177.584 -0.080 0.000 1.181 139 A CA 1.297 53.275 52.037 -0.099 0.000 0.623 139 A CB -0.859 18.096 19.000 -0.076 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 L N -0.761 120.415 121.223 -0.078 0.000 2.056 140 L HA -0.148 4.192 4.340 0.000 0.000 0.207 140 L C 2.548 179.383 176.870 -0.059 0.000 1.078 140 L CA 1.017 55.823 54.840 -0.058 0.000 0.749 140 L CB -0.475 41.557 42.059 -0.045 0.000 0.901 140 L HN 0.247 nan 8.230 nan 0.000 0.433 141 V N -0.283 119.588 119.914 -0.072 0.000 2.343 141 V HA -0.273 3.847 4.120 0.000 0.000 0.247 141 V C 2.373 178.429 176.094 -0.062 0.000 1.051 141 V CA 1.787 64.048 62.300 -0.065 0.000 1.036 141 V CB -0.398 31.381 31.823 -0.073 0.000 0.654 141 V HN 0.447 nan 8.190 nan 0.000 0.451 142 E N -0.028 120.129 120.200 -0.071 0.000 2.106 142 E HA -0.156 4.194 4.350 0.000 0.000 0.192 142 E C 2.308 178.875 176.600 -0.055 0.000 0.984 142 E CA 1.188 57.551 56.400 -0.060 0.000 0.806 142 E CB -0.271 29.392 29.700 -0.063 0.000 0.750 142 E HN 0.596 nan 8.360 nan 0.000 0.458 143 A N 1.304 124.089 122.820 -0.058 0.000 1.930 143 A HA -0.066 4.254 4.320 0.000 0.000 0.217 143 A C 2.330 179.875 177.584 -0.065 0.000 1.175 143 A CA 1.512 53.514 52.037 -0.057 0.000 0.627 143 A CB -0.412 18.555 19.000 -0.055 0.000 0.815 143 A HN 0.284 nan 8.150 nan 0.000 0.443 144 A N -0.495 122.288 122.820 -0.062 0.000 1.968 144 A HA 0.126 4.446 4.320 0.000 0.000 0.217 144 A C 2.330 179.876 177.584 -0.063 0.000 1.169 144 A CA 2.295 54.293 52.037 -0.065 0.000 0.638 144 A CB -0.714 18.257 19.000 -0.048 0.000 0.812 144 A HN 0.645 nan 8.150 nan 0.000 0.446 145 K N -0.393 119.975 120.400 -0.054 0.000 2.217 145 K HA 0.021 4.341 4.320 0.000 0.000 0.202 145 K C 2.145 178.718 176.600 -0.045 0.000 1.051 145 K CA 1.745 58.005 56.287 -0.046 0.000 0.952 145 K CB -1.030 31.446 32.500 -0.040 0.000 0.736 145 K HN 0.469 nan 8.250 nan 0.000 0.453 146 S N 0.560 116.229 115.700 -0.051 0.000 2.368 146 S HA -0.052 4.418 4.470 0.000 0.000 0.224 146 S C 2.046 176.612 174.600 -0.056 0.000 1.029 146 S CA 1.388 59.559 58.200 -0.048 0.000 0.988 146 S CB -0.313 62.859 63.200 -0.048 0.000 0.838 146 S HN 0.738 nan 8.310 nan 0.000 0.462 147 I N -1.015 119.505 120.570 -0.083 0.000 3.578 147 I HA 0.404 4.574 4.170 0.000 0.000 0.295 147 I C 1.151 177.213 176.117 -0.091 0.000 1.280 147 I CA 0.573 61.805 61.300 -0.113 0.000 1.347 147 I CB -0.464 37.415 38.000 -0.202 0.000 1.051 147 I HN 0.258 nan 8.210 nan 0.000 0.460 148 G N 1.339 110.105 108.800 -0.057 0.000 2.182 148 G HA2 -0.130 3.830 3.960 0.000 0.000 0.248 148 G HA3 -0.130 3.830 3.960 0.000 0.000 0.248 148 G C 0.256 175.169 174.900 0.023 0.000 1.042 148 G CA -0.009 45.082 45.100 -0.015 0.000 0.775 148 G HN 0.965 nan 8.290 nan 0.000 0.501 149 A N -0.141 122.680 122.820 0.001 0.000 2.316 149 A HA 0.769 5.089 4.320 0.000 0.000 0.284 149 A C 0.831 178.437 177.584 0.037 0.000 1.115 149 A CA 0.563 52.650 52.037 0.083 0.000 0.812 149 A CB 0.535 19.573 19.000 0.064 0.000 1.064 149 A HN 0.855 nan 8.150 nan 0.000 0.489 150 T N 2.900 117.485 114.554 0.051 0.000 2.751 150 T HA 0.379 4.729 4.350 0.000 0.000 0.290 150 T C 0.089 174.748 174.700 -0.068 0.000 0.919 150 T CA 0.576 62.663 62.100 -0.022 0.000 1.136 150 T CB -0.315 68.563 68.868 0.017 0.000 0.875 150 T HN 0.620 nan 8.240 nan 0.000 0.532 151 T N 4.598 119.045 114.554 -0.180 0.000 2.829 151 T HA 0.400 4.750 4.350 0.000 0.000 0.280 151 T C -0.497 173.997 174.700 -0.343 0.000 0.999 151 T CA -0.813 61.196 62.100 -0.153 0.000 0.983 151 T CB 0.973 69.796 68.868 -0.074 0.000 0.968 151 T HN 0.548 nan 8.240 nan 0.000 0.446 152 H N 0.939 120.024 119.070 0.025 0.000 2.538 152 H HA 0.555 5.111 4.556 0.000 0.000 0.353 152 H C -1.001 174.339 175.328 0.020 0.000 1.109 152 H CA -0.611 55.459 56.048 0.037 0.000 1.192 152 H CB 1.938 31.725 29.762 0.041 0.000 1.555 152 H HN 0.279 nan 8.280 nan 0.000 0.518 153 V N 2.239 122.227 119.914 0.123 0.000 2.448 153 V HA 0.708 4.828 4.120 0.000 0.000 0.295 153 V C 0.529 176.665 176.094 0.069 0.000 1.025 153 V CA -0.272 62.069 62.300 0.068 0.000 0.859 153 V CB 1.289 33.133 31.823 0.034 0.000 0.988 153 V HN 1.101 nan 8.190 nan 0.000 0.431 154 G N 3.131 111.958 108.800 0.045 0.000 2.392 154 G HA2 0.403 4.363 3.960 0.000 0.000 0.260 154 G HA3 0.403 4.363 3.960 0.000 0.000 0.260 154 G C -1.449 173.454 174.900 0.004 0.000 1.226 154 G CA -0.414 44.704 45.100 0.031 0.000 0.913 154 G HN 0.510 nan 8.290 nan 0.000 0.483 155 V N 0.828 120.734 119.914 -0.013 0.000 2.509 155 V HA 0.637 4.757 4.120 0.000 0.000 0.284 155 V C 0.266 176.310 176.094 -0.084 0.000 1.047 155 V CA -0.101 62.172 62.300 -0.045 0.000 0.952 155 V CB 1.334 33.128 31.823 -0.048 0.000 0.988 155 V HN 0.751 nan 8.190 nan 0.000 0.469 156 T N 3.612 118.105 114.554 -0.103 0.000 2.829 156 T HA 0.636 4.986 4.350 0.000 0.000 0.280 156 T C -0.038 174.545 174.700 -0.195 0.000 0.999 156 T CA -0.278 61.743 62.100 -0.132 0.000 0.983 156 T CB 1.600 70.422 68.868 -0.076 0.000 0.968 156 T HN 0.908 nan 8.240 nan 0.000 0.446 157 A N 2.407 125.064 122.820 -0.273 0.000 2.269 157 A HA 0.598 4.918 4.320 0.000 0.000 0.302 157 A C 0.395 177.944 177.584 -0.059 0.000 1.266 157 A CA -0.419 51.432 52.037 -0.308 0.000 0.894 157 A CB 0.309 18.977 19.000 -0.553 0.000 1.147 157 A HN 0.627 nan 8.150 nan 0.000 0.537 158 S N 2.108 117.777 115.700 -0.053 0.000 2.448 158 S HA 0.501 4.971 4.470 0.000 0.000 0.320 158 S C -0.039 174.579 174.600 0.029 0.000 1.071 158 S CA -0.317 57.886 58.200 0.006 0.000 1.113 158 S CB 0.346 63.541 63.200 -0.008 0.000 0.972 158 S HN 0.874 nan 8.310 nan 0.000 0.465 159 S N 3.122 118.836 115.700 0.025 0.000 2.509 159 S HA 0.340 4.810 4.470 0.000 0.000 0.297 159 S C 0.374 174.959 174.600 -0.026 0.000 1.118 159 S CA -0.625 57.564 58.200 -0.017 0.000 1.074 159 S CB 1.163 64.277 63.200 -0.143 0.000 1.038 159 S HN 0.713 nan 8.310 nan 0.000 0.498 160 D N 2.072 122.464 120.400 -0.013 0.000 2.363 160 D HA 0.173 4.813 4.640 0.000 0.000 0.226 160 D C 0.158 176.445 176.300 -0.023 0.000 1.020 160 D CA 0.847 54.846 54.000 -0.002 0.000 0.892 160 D CB 0.339 41.156 40.800 0.027 0.000 0.900 160 D HN 0.442 nan 8.370 nan 0.000 0.531 161 T N -1.649 112.860 114.554 -0.076 0.000 2.923 161 T HA 0.179 4.529 4.350 0.000 0.000 0.311 161 T C -0.112 174.526 174.700 -0.103 0.000 1.183 161 T CA -0.706 61.359 62.100 -0.058 0.000 1.020 161 T CB 0.743 69.559 68.868 -0.087 0.000 1.165 161 T HN -0.149 nan 8.240 nan 0.000 0.482 162 F N 2.096 121.929 119.950 -0.196 0.000 2.335 162 F HA 0.217 4.744 4.527 0.000 0.000 0.296 162 F C 0.777 176.264 175.800 -0.521 0.000 1.091 162 F CA 1.034 58.807 58.000 -0.379 0.000 1.399 162 F CB 0.134 38.858 39.000 -0.460 0.000 1.067 162 F HN 0.693 nan 8.300 nan 0.000 0.520 163 Y N 0.478 120.722 120.300 -0.093 0.000 2.296 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.271 163 Y C -0.471 175.245 175.900 -0.306 0.000 1.102 163 Y CA 0.402 58.403 58.100 -0.164 0.000 1.147 163 Y CB -1.942 36.509 38.460 -0.014 0.000 1.070 163 Y HN -0.215 nan 8.280 nan 0.000 0.495 164 P HA -0.088 nan 4.420 nan 0.000 0.216 164 P C 1.521 178.539 177.300 -0.470 0.000 1.153 164 P CA 2.191 65.141 63.100 -0.250 0.000 0.848 164 P CB -0.248 31.362 31.700 -0.150 0.000 0.787 165 G N -0.234 108.163 108.800 -0.673 0.000 2.559 165 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 165 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 165 G C 1.311 175.771 174.900 -0.733 0.000 1.126 165 G CA 0.280 44.717 45.100 -1.105 0.000 0.778 165 G HN 0.376 nan 8.290 nan 0.000 0.543 166 Q N -0.593 118.761 119.800 -0.744 0.000 2.172 166 Q HA 0.200 4.540 4.340 0.000 0.000 0.217 166 Q C -0.085 175.606 176.000 -0.516 0.000 0.832 166 Q CA -0.325 54.814 55.803 -1.107 0.000 1.010 166 Q CB 0.539 28.513 28.738 -1.273 0.000 1.133 166 Q HN 0.528 nan 8.270 nan 0.000 0.489 167 E N 1.753 121.757 120.200 -0.326 0.000 2.183 167 E HA -0.238 4.112 4.350 0.000 0.000 0.196 167 E C -0.866 175.568 176.600 -0.276 0.000 1.364 167 E CA 0.237 56.488 56.400 -0.249 0.000 0.700 167 E CB -0.335 29.366 29.700 0.002 0.000 1.106 167 E HN 0.320 nan 8.360 nan 0.000 0.347 168 R N 0.227 120.544 120.500 -0.305 0.000 2.297 168 R HA 0.214 4.554 4.340 0.000 0.000 0.308 168 R C 0.251 176.426 176.300 -0.207 0.000 1.029 168 R CA -0.180 55.840 56.100 -0.133 0.000 0.929 168 R CB 0.550 30.845 30.300 -0.008 0.000 1.046 168 R HN 0.224 nan 8.270 nan 0.000 0.461 169 Y N 0.061 120.400 120.300 0.066 0.000 2.442 169 Y HA -0.008 4.542 4.550 -0.000 0.000 0.250 169 Y C 0.724 176.654 175.900 0.051 0.000 1.113 169 Y CA -0.282 57.848 58.100 0.050 0.000 1.273 169 Y CB 0.557 39.035 38.460 0.031 0.000 1.138 169 Y HN 0.543 nan 8.280 nan 0.000 0.522 170 D N 1.654 122.175 120.400 0.200 0.000 2.767 170 D HA 0.025 4.665 4.640 0.000 0.000 0.231 170 D C 0.148 176.508 176.300 0.101 0.000 1.105 170 D CA 0.333 54.421 54.000 0.147 0.000 1.024 170 D CB -0.365 40.528 40.800 0.154 0.000 1.123 170 D HN 0.234 nan 8.370 nan 0.000 0.470 171 T N -3.509 111.075 114.554 0.050 0.000 2.831 171 T HA 0.200 4.550 4.350 0.000 0.000 0.287 171 T C 0.817 175.525 174.700 0.013 0.000 1.070 171 T CA -0.958 61.121 62.100 -0.035 0.000 1.010 171 T CB 1.089 69.911 68.868 -0.077 0.000 1.264 171 T HN 0.117 nan 8.240 nan 0.000 0.532 172 Y N 1.401 121.635 120.300 -0.110 0.000 2.145 172 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 172 Y C 2.808 178.687 175.900 -0.034 0.000 1.145 172 Y CA 2.609 60.668 58.100 -0.069 0.000 1.148 172 Y CB -0.318 38.093 38.460 -0.083 0.000 0.981 172 Y HN 0.747 nan 8.280 nan 0.000 0.507 173 S N -0.931 114.712 115.700 -0.095 0.000 2.395 173 S HA 0.089 4.559 4.470 0.000 0.000 0.225 173 S C 1.835 176.386 174.600 -0.081 0.000 1.027 173 S CA 0.703 58.816 58.200 -0.144 0.000 0.965 173 S CB -0.708 62.487 63.200 -0.009 0.000 0.812 173 S HN 1.001 nan 8.310 nan 0.000 0.482 174 G N 1.677 110.472 108.800 -0.008 0.000 2.160 174 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 174 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 174 G C -0.038 174.963 174.900 0.168 0.000 1.008 174 G CA 0.317 45.460 45.100 0.072 0.000 0.724 174 G HN 1.009 nan 8.290 nan 0.000 0.514 175 R N -1.912 118.659 120.500 0.119 0.000 2.799 175 R HA 0.852 5.192 4.340 0.000 0.000 0.270 175 R C -1.016 175.309 176.300 0.043 0.000 1.010 175 R CA -1.074 55.122 56.100 0.160 0.000 0.916 175 R CB 1.542 31.906 30.300 0.108 0.000 1.228 175 R HN 0.423 nan 8.270 nan 0.000 0.469 176 V N 1.464 121.420 119.914 0.069 0.000 2.588 176 V HA 0.390 4.510 4.120 0.000 0.000 0.304 176 V C -0.151 176.005 176.094 0.103 0.000 1.042 176 V CA -1.179 61.119 62.300 -0.003 0.000 0.877 176 V CB 1.980 33.704 31.823 -0.165 0.000 0.996 176 V HN 0.680 nan 8.190 nan 0.000 0.425 177 V N 5.693 125.683 119.914 0.127 0.000 2.814 177 V HA 0.009 4.129 4.120 0.000 0.000 0.307 177 V C 1.895 178.094 176.094 0.175 0.000 1.089 177 V CA 0.782 63.177 62.300 0.159 0.000 1.212 177 V CB 0.765 32.704 31.823 0.194 0.000 0.912 177 V HN 0.967 nan 8.190 nan 0.000 0.497 178 R N 3.214 123.792 120.500 0.130 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.970 178.320 176.300 0.083 0.000 1.143 178 R CA 2.750 58.909 56.100 0.097 0.000 0.957 178 R CB -0.558 29.787 30.300 0.074 0.000 0.867 178 R HN 1.001 nan 8.270 nan 0.000 0.441 179 H N -0.956 118.107 119.070 -0.011 0.000 2.390 179 H HA -0.154 4.402 4.556 0.000 0.000 0.298 179 H C 1.128 176.284 175.328 -0.288 0.000 1.106 179 H CA 2.314 58.265 56.048 -0.162 0.000 1.297 179 H CB -0.184 29.447 29.762 -0.219 0.000 1.375 179 H HN 0.248 nan 8.280 nan 0.000 0.509 180 F N -0.044 119.912 119.950 0.009 0.000 2.727 180 F HA 0.176 4.703 4.527 -0.000 0.000 0.302 180 F C 0.738 176.513 175.800 -0.042 0.000 1.097 180 F CA -0.294 57.682 58.000 -0.040 0.000 1.330 180 F CB 0.340 39.358 39.000 0.030 0.000 1.084 180 F HN -0.188 nan 8.300 nan 0.000 0.578 181 K N 0.920 121.382 120.400 0.103 0.000 2.436 181 K HA 0.157 4.477 4.320 0.000 0.000 0.282 181 K C 1.140 177.754 176.600 0.024 0.000 1.044 181 K CA 0.768 57.116 56.287 0.102 0.000 1.028 181 K CB 0.249 32.804 32.500 0.091 0.000 0.919 181 K HN 0.404 nan 8.250 nan 0.000 0.474 182 G N 2.115 110.950 108.800 0.059 0.000 2.155 182 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 182 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 182 G C 0.998 175.828 174.900 -0.117 0.000 0.983 182 G CA 1.023 46.115 45.100 -0.013 0.000 0.676 182 G HN 0.625 nan 8.290 nan 0.000 0.528 183 S N -0.859 114.770 115.700 -0.119 0.000 2.387 183 S HA 0.044 4.514 4.470 0.000 0.000 0.226 183 S C 2.253 176.599 174.600 -0.422 0.000 1.026 183 S CA 1.578 59.560 58.200 -0.363 0.000 0.972 183 S CB -0.253 62.885 63.200 -0.103 0.000 0.814 183 S HN 0.642 nan 8.310 nan 0.000 0.477 184 M N 1.450 121.059 119.600 0.015 0.000 2.108 184 M HA -0.111 4.369 4.480 0.000 0.000 0.261 184 M C 2.352 178.672 176.300 0.033 0.000 1.066 184 M CA 1.929 57.339 55.300 0.183 0.000 1.107 184 M CB -0.258 32.504 32.600 0.270 0.000 1.356 184 M HN 0.430 nan 8.290 nan 0.000 0.406 185 E N -0.269 119.915 120.200 -0.026 0.000 2.110 185 E HA -0.221 4.129 4.350 0.000 0.000 0.193 185 E C 1.897 178.441 176.600 -0.094 0.000 0.988 185 E CA 1.225 57.601 56.400 -0.041 0.000 0.804 185 E CB 0.082 29.759 29.700 -0.039 0.000 0.745 185 E HN 0.496 nan 8.360 nan 0.000 0.458 186 E N -0.162 119.894 120.200 -0.239 0.000 2.031 186 E HA -0.204 4.146 4.350 0.000 0.000 0.193 186 E C 1.885 178.397 176.600 -0.146 0.000 0.994 186 E CA 1.207 57.421 56.400 -0.310 0.000 0.800 186 E CB -0.434 28.895 29.700 -0.618 0.000 0.752 186 E HN 0.495 nan 8.360 nan 0.000 0.447 187 W N 1.542 122.837 121.300 -0.007 0.000 2.358 187 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 187 W C 2.604 179.089 176.519 -0.056 0.000 1.208 187 W CA 0.296 57.616 57.345 -0.041 0.000 1.274 187 W CB -0.341 29.067 29.460 -0.087 0.000 1.138 187 W HN 0.175 nan 8.180 nan 0.000 0.515 188 Q N 0.429 120.318 119.800 0.147 0.000 2.061 188 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 188 Q C 2.516 178.552 176.000 0.060 0.000 0.984 188 Q CA 1.897 57.742 55.803 0.071 0.000 0.846 188 Q CB -0.638 28.125 28.738 0.041 0.000 0.902 188 Q HN 0.335 nan 8.270 nan 0.000 0.421 189 A N 0.294 123.140 122.820 0.043 0.000 2.019 189 A HA -0.118 4.202 4.320 0.000 0.000 0.219 189 A C 1.831 179.445 177.584 0.050 0.000 1.164 189 A CA 1.124 53.179 52.037 0.031 0.000 0.644 189 A CB -0.316 18.686 19.000 0.005 0.000 0.805 189 A HN 0.314 nan 8.150 nan 0.000 0.449 190 M N -1.358 118.294 119.600 0.087 0.000 2.561 190 M HA 0.162 4.642 4.480 0.000 0.000 0.238 190 M C 1.302 177.654 176.300 0.087 0.000 1.131 190 M CA 0.763 56.126 55.300 0.106 0.000 1.046 190 M CB 0.274 32.987 32.600 0.188 0.000 1.532 190 M HN 0.610 nan 8.290 nan 0.000 0.497 191 G N 0.656 109.501 108.800 0.075 0.000 2.143 191 G HA2 -0.203 3.757 3.960 0.000 0.000 0.249 191 G HA3 -0.203 3.757 3.960 0.000 0.000 0.249 191 G C 0.047 174.972 174.900 0.041 0.000 0.981 191 G CA -0.168 44.968 45.100 0.060 0.000 0.665 191 G HN 0.309 nan 8.290 nan 0.000 0.528 192 V N 1.719 121.654 119.914 0.035 0.000 2.585 192 V HA 0.212 4.332 4.120 0.000 0.000 0.296 192 V C 1.855 177.901 176.094 -0.080 0.000 1.035 192 V CA 1.039 63.316 62.300 -0.038 0.000 1.084 192 V CB 1.200 32.978 31.823 -0.074 0.000 0.953 192 V HN 0.399 nan 8.190 nan 0.000 0.483 193 M N 3.510 123.048 119.600 -0.104 0.000 2.193 193 M HA 0.087 4.567 4.480 0.000 0.000 0.265 193 M C 0.684 176.874 176.300 -0.183 0.000 1.071 193 M CA 1.398 56.620 55.300 -0.130 0.000 1.140 193 M CB -0.058 32.483 32.600 -0.099 0.000 1.369 193 M HN 0.988 nan 8.290 nan 0.000 0.423 194 N N -2.274 116.296 118.700 -0.217 0.000 3.046 194 N HA 0.275 5.015 4.740 0.000 0.000 0.243 194 N C -1.818 173.528 175.510 -0.273 0.000 1.452 194 N CA -0.919 52.002 53.050 -0.215 0.000 0.882 194 N CB 1.082 39.504 38.487 -0.110 0.000 1.425 194 N HN -0.023 nan 8.380 nan 0.000 0.517 195 Y N -0.387 119.860 120.300 -0.087 0.000 2.352 195 Y HA 0.442 4.992 4.550 0.000 0.000 0.339 195 Y C -0.242 175.604 175.900 -0.090 0.000 0.992 195 Y CA -0.455 57.580 58.100 -0.108 0.000 1.100 195 Y CB 1.679 40.054 38.460 -0.142 0.000 1.192 195 Y HN 0.830 nan 8.280 nan 0.000 0.458 196 E N 0.758 121.021 120.200 0.105 0.000 2.415 196 E HA 0.508 4.858 4.350 0.000 0.000 0.255 196 E C -0.917 175.707 176.600 0.040 0.000 0.936 196 E CA -0.828 55.606 56.400 0.058 0.000 0.876 196 E CB 1.229 30.952 29.700 0.038 0.000 1.696 196 E HN 0.528 nan 8.360 nan 0.000 0.435 197 M N -0.601 119.019 119.600 0.033 0.000 2.327 197 M HA 0.344 4.824 4.480 0.000 0.000 0.365 197 M C -0.134 176.176 176.300 0.017 0.000 0.992 197 M CA 0.224 55.538 55.300 0.023 0.000 0.985 197 M CB 0.717 33.338 32.600 0.034 0.000 1.673 197 M HN 0.533 nan 8.290 nan 0.000 0.586 198 E N -0.628 119.581 120.200 0.014 0.000 2.535 198 E HA 0.058 4.408 4.350 0.000 0.000 0.216 198 E C 1.825 178.423 176.600 -0.004 0.000 0.845 198 E CA 0.566 56.970 56.400 0.007 0.000 1.306 198 E CB 0.533 30.239 29.700 0.011 0.000 1.291 198 E HN 0.319 nan 8.360 nan 0.000 0.635 199 S N 0.961 116.660 115.700 -0.001 0.000 2.368 199 S HA -0.113 4.357 4.470 0.000 0.000 0.225 199 S C 2.261 176.855 174.600 -0.011 0.000 1.030 199 S CA 0.986 59.182 58.200 -0.008 0.000 0.999 199 S CB -0.334 62.863 63.200 -0.006 0.000 0.844 199 S HN 0.222 nan 8.310 nan 0.000 0.459 200 A N 1.832 124.649 122.820 -0.004 0.000 1.892 200 A HA -0.089 4.231 4.320 0.000 0.000 0.218 200 A C 2.466 180.056 177.584 0.009 0.000 1.188 200 A CA 2.367 54.409 52.037 0.009 0.000 0.631 200 A CB -1.825 17.186 19.000 0.019 0.000 0.822 200 A HN 0.587 nan 8.150 nan 0.000 0.447 201 T N -0.110 114.443 114.554 -0.003 0.000 2.674 201 T HA -0.135 4.215 4.350 0.000 0.000 0.265 201 T C 1.889 176.519 174.700 -0.116 0.000 1.039 201 T CA 1.559 63.644 62.100 -0.026 0.000 1.150 201 T CB -0.437 68.423 68.868 -0.014 0.000 0.864 201 T HN 0.394 nan 8.240 nan 0.000 0.427 202 L N 0.958 122.115 121.223 -0.110 0.000 1.994 202 L HA -0.015 4.325 4.340 0.000 0.000 0.208 202 L C 2.216 178.999 176.870 -0.145 0.000 1.071 202 L CA 1.699 56.439 54.840 -0.167 0.000 0.745 202 L CB -0.621 41.372 42.059 -0.111 0.000 0.892 202 L HN 0.236 nan 8.230 nan 0.000 0.431 203 L N -1.061 120.125 121.223 -0.062 0.000 2.046 203 L HA -0.190 4.150 4.340 0.000 0.000 0.208 203 L C 2.403 179.281 176.870 0.012 0.000 1.077 203 L CA 1.732 56.563 54.840 -0.014 0.000 0.747 203 L CB -1.246 40.822 42.059 0.014 0.000 0.896 203 L HN 0.323 nan 8.230 nan 0.000 0.432 204 T N 0.594 115.157 114.554 0.015 0.000 2.708 204 T HA -0.213 4.138 4.350 0.000 0.000 0.266 204 T C 1.845 176.498 174.700 -0.079 0.000 1.037 204 T CA 1.921 64.064 62.100 0.071 0.000 1.146 204 T CB -0.246 68.682 68.868 0.100 0.000 0.865 204 T HN 0.456 nan 8.240 nan 0.000 0.435 205 M N 0.086 119.510 119.600 -0.293 0.000 2.319 205 M HA 0.033 4.513 4.480 0.000 0.000 0.265 205 M C 2.109 178.184 176.300 -0.375 0.000 1.068 205 M CA 1.360 56.288 55.300 -0.620 0.000 1.118 205 M CB -0.929 30.879 32.600 -1.320 0.000 1.395 205 M HN 0.174 nan 8.290 nan 0.000 0.435 206 C N 1.242 120.402 119.300 -0.234 0.000 2.505 206 C HA 0.238 4.698 4.460 0.000 0.000 0.279 206 C C 3.228 178.216 174.990 -0.004 0.000 1.316 206 C CA 0.890 59.839 59.018 -0.114 0.000 1.720 206 C CB -0.948 26.749 27.740 -0.071 0.000 2.050 206 C HN 0.755 nan 8.230 nan 0.000 0.493 207 A N 0.995 123.849 122.820 0.057 0.000 2.067 207 A HA -0.095 4.225 4.320 0.000 0.000 0.219 207 A C 2.120 179.828 177.584 0.208 0.000 1.158 207 A CA 1.961 54.102 52.037 0.173 0.000 0.661 207 A CB -0.521 18.642 19.000 0.271 0.000 0.801 207 A HN 0.692 nan 8.150 nan 0.000 0.452 208 S N -1.982 113.736 115.700 0.030 0.000 2.556 208 S HA 0.176 4.646 4.470 0.000 0.000 0.216 208 S C 1.034 175.593 174.600 -0.068 0.000 0.970 208 S CA 0.233 58.338 58.200 -0.158 0.000 0.912 208 S CB 0.130 63.020 63.200 -0.517 0.000 0.790 208 S HN 0.616 nan 8.310 nan 0.000 0.504 209 Q N 0.251 120.037 119.800 -0.022 0.000 2.127 209 Q HA 0.336 4.676 4.340 0.000 0.000 0.222 209 Q C 0.606 176.624 176.000 0.029 0.000 0.794 209 Q CA 0.128 55.931 55.803 -0.000 0.000 1.010 209 Q CB 1.159 29.884 28.738 -0.022 0.000 1.170 209 Q HN 0.671 nan 8.270 nan 0.000 0.479 210 G N 1.624 110.452 108.800 0.046 0.000 2.182 210 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 210 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 210 G C -0.283 174.658 174.900 0.069 0.000 1.042 210 G CA 0.088 45.224 45.100 0.059 0.000 0.775 210 G HN 0.212 nan 8.290 nan 0.000 0.501 211 L N -0.532 120.738 121.223 0.077 0.000 2.346 211 L HA 0.644 4.984 4.340 0.000 0.000 0.274 211 L C 0.910 177.856 176.870 0.126 0.000 1.007 211 L CA -1.156 53.757 54.840 0.122 0.000 0.818 211 L CB 1.539 43.701 42.059 0.172 0.000 1.284 211 L HN 0.069 nan 8.230 nan 0.000 0.424 212 R N 1.912 122.495 120.500 0.139 0.000 2.308 212 R HA 0.726 5.066 4.340 0.000 0.000 0.305 212 R C -0.641 175.754 176.300 0.158 0.000 1.053 212 R CA -0.417 55.753 56.100 0.117 0.000 0.957 212 R CB 1.351 31.697 30.300 0.077 0.000 1.022 212 R HN 0.696 nan 8.270 nan 0.000 0.461 213 A N 1.673 124.564 122.820 0.118 0.000 2.422 213 A HA 0.741 5.061 4.320 0.000 0.000 0.302 213 A C -0.600 177.026 177.584 0.071 0.000 1.041 213 A CA -0.642 51.465 52.037 0.117 0.000 0.708 213 A CB 2.084 21.133 19.000 0.081 0.000 1.257 213 A HN 0.762 nan 8.150 nan 0.000 0.414 214 G N 0.050 108.888 108.800 0.064 0.000 2.498 214 G HA2 0.664 4.624 3.960 0.000 0.000 0.312 214 G HA3 0.664 4.624 3.960 0.000 0.000 0.312 214 G C -1.074 173.845 174.900 0.031 0.000 1.230 214 G CA -0.592 44.527 45.100 0.033 0.000 0.968 214 G HN 0.973 nan 8.290 nan 0.000 0.481 215 M N 1.868 121.478 119.600 0.017 0.000 2.213 215 M HA 0.683 5.163 4.480 0.000 0.000 0.286 215 M C -1.789 174.516 176.300 0.009 0.000 1.008 215 M CA -0.868 54.441 55.300 0.015 0.000 0.937 215 M CB 1.877 34.483 32.600 0.010 0.000 1.600 215 M HN 0.585 nan 8.290 nan 0.000 0.450 216 V N 4.199 124.120 119.914 0.012 0.000 2.841 216 V HA 1.037 5.157 4.120 0.000 0.000 0.310 216 V C -1.588 174.515 176.094 0.015 0.000 1.090 216 V CA 0.075 62.382 62.300 0.011 0.000 0.930 216 V CB 1.956 33.781 31.823 0.005 0.000 1.014 216 V HN 1.157 nan 8.190 nan 0.000 0.425 217 A N 3.805 126.636 122.820 0.019 0.000 2.549 217 A HA 0.911 5.231 4.320 0.000 0.000 0.297 217 A C -0.281 177.320 177.584 0.028 0.000 1.061 217 A CA -0.113 51.937 52.037 0.021 0.000 0.690 217 A CB 1.889 20.899 19.000 0.017 0.000 1.287 217 A HN 1.502 nan 8.150 nan 0.000 0.402 218 G N -0.012 108.806 108.800 0.029 0.000 2.348 218 G HA2 0.531 4.491 3.960 0.000 0.000 0.312 218 G HA3 0.531 4.491 3.960 0.000 0.000 0.312 218 G C -0.624 174.290 174.900 0.024 0.000 1.126 218 G CA -0.379 44.742 45.100 0.035 0.000 0.865 218 G HN 0.915 nan 8.290 nan 0.000 0.474 219 V N 3.601 123.527 119.914 0.020 0.000 2.408 219 V HA 0.130 4.250 4.120 0.000 0.000 0.267 219 V C 1.270 177.367 176.094 0.005 0.000 1.047 219 V CA -0.069 62.234 62.300 0.005 0.000 0.937 219 V CB 0.652 32.468 31.823 -0.012 0.000 0.999 219 V HN 0.767 nan 8.190 nan 0.000 0.472 220 I N 2.882 123.458 120.570 0.010 0.000 4.035 220 I HA 0.422 4.592 4.170 0.000 0.000 0.321 220 I C 0.180 176.304 176.117 0.012 0.000 1.289 220 I CA 0.352 61.658 61.300 0.011 0.000 1.236 220 I CB 0.760 38.770 38.000 0.018 0.000 1.076 220 I HN 0.345 nan 8.210 nan 0.000 0.418 221 V N 1.967 121.888 119.914 0.010 0.000 2.851 221 V HA 0.383 4.503 4.120 0.000 0.000 0.307 221 V C -1.223 174.867 176.094 -0.006 0.000 1.129 221 V CA -0.618 61.687 62.300 0.009 0.000 0.932 221 V CB 2.096 33.935 31.823 0.025 0.000 1.024 221 V HN 0.305 nan 8.190 nan 0.000 0.426 222 N N 3.693 122.386 118.700 -0.011 0.000 2.446 222 N HA 0.332 5.072 4.740 0.000 0.000 0.265 222 N C 0.786 176.292 175.510 -0.006 0.000 0.975 222 N CA -0.596 52.439 53.050 -0.024 0.000 0.928 222 N CB 1.732 40.195 38.487 -0.041 0.000 1.160 222 N HN 0.501 nan 8.380 nan 0.000 0.495 223 R N 1.048 121.549 120.500 0.002 0.000 2.237 223 R HA -0.045 4.295 4.340 0.000 0.000 0.219 223 R C 1.367 177.682 176.300 0.025 0.000 1.080 223 R CA 1.117 57.231 56.100 0.024 0.000 0.995 223 R CB -0.494 29.838 30.300 0.053 0.000 0.875 223 R HN 0.686 nan 8.270 nan 0.000 0.462 224 T N -2.091 112.469 114.554 0.010 0.000 3.067 224 T HA -0.032 4.318 4.350 0.000 0.000 0.257 224 T C 1.741 176.448 174.700 0.011 0.000 1.105 224 T CA 0.366 62.473 62.100 0.012 0.000 1.104 224 T CB 0.219 69.089 68.868 0.004 0.000 0.925 224 T HN 0.386 nan 8.240 nan 0.000 0.498 225 Q N 0.455 120.259 119.800 0.007 0.000 2.481 225 Q HA 0.253 4.593 4.340 0.000 0.000 0.219 225 Q C 1.111 177.120 176.000 0.014 0.000 0.920 225 Q CA -0.164 55.645 55.803 0.009 0.000 0.915 225 Q CB 0.110 28.850 28.738 0.003 0.000 1.057 225 Q HN 0.663 nan 8.270 nan 0.000 0.581 226 Q N -0.361 119.448 119.800 0.016 0.000 2.814 226 Q HA 0.301 4.641 4.340 0.000 0.000 0.322 226 Q C -0.345 175.671 176.000 0.027 0.000 0.888 226 Q CA -0.288 55.528 55.803 0.022 0.000 0.768 226 Q CB 1.396 30.145 28.738 0.019 0.000 1.443 226 Q HN 0.065 nan 8.270 nan 0.000 0.497 227 E N 0.139 120.360 120.200 0.035 0.000 2.367 227 E HA 0.291 4.641 4.350 0.000 0.000 0.204 227 E C -0.122 176.508 176.600 0.050 0.000 0.840 227 E CA 0.050 56.477 56.400 0.045 0.000 1.051 227 E CB 0.363 30.099 29.700 0.059 0.000 1.051 227 E HN 0.579 nan 8.360 nan 0.000 0.509 228 I N 3.645 124.240 120.570 0.043 0.000 2.517 228 I HA 0.196 4.366 4.170 0.000 0.000 0.285 228 I C -2.040 174.096 176.117 0.032 0.000 1.106 228 I CA -1.823 59.502 61.300 0.040 0.000 1.402 228 I CB 0.531 38.550 38.000 0.033 0.000 1.399 228 I HN 0.020 nan 8.210 nan 0.000 0.535 229 P HA 0.050 nan 4.420 nan 0.000 0.267 229 P C -0.668 176.641 177.300 0.014 0.000 1.205 229 P CA -0.239 62.875 63.100 0.024 0.000 0.765 229 P CB 0.383 32.099 31.700 0.027 0.000 0.828 230 N N 2.273 120.978 118.700 0.009 0.000 2.408 230 N HA 0.254 4.994 4.740 0.000 0.000 0.257 230 N C 0.979 176.488 175.510 -0.001 0.000 1.064 230 N CA -0.215 52.837 53.050 0.003 0.000 0.952 230 N CB 0.543 39.030 38.487 0.000 0.000 1.093 230 N HN 0.311 nan 8.380 nan 0.000 0.490 231 A N 3.436 126.256 122.820 -0.001 0.000 2.168 231 A HA -0.056 4.264 4.320 0.000 0.000 0.215 231 A C 1.761 179.340 177.584 -0.008 0.000 1.152 231 A CA 0.671 52.705 52.037 -0.005 0.000 0.716 231 A CB -0.300 18.698 19.000 -0.004 0.000 0.794 231 A HN 0.746 nan 8.150 nan 0.000 0.465 232 E N -0.284 119.911 120.200 -0.009 0.000 2.204 232 E HA -0.097 4.253 4.350 0.000 0.000 0.194 232 E C 0.890 177.478 176.600 -0.019 0.000 0.989 232 E CA 1.604 57.996 56.400 -0.012 0.000 0.824 232 E CB 0.128 29.822 29.700 -0.010 0.000 0.756 232 E HN 0.618 nan 8.360 nan 0.000 0.477 233 T N -0.704 113.838 114.554 -0.020 0.000 3.004 233 T HA 0.199 4.549 4.350 0.000 0.000 0.266 233 T C 1.580 176.264 174.700 -0.026 0.000 0.986 233 T CA -0.420 61.662 62.100 -0.030 0.000 0.902 233 T CB 0.255 69.103 68.868 -0.033 0.000 1.118 233 T HN -0.000 nan 8.240 nan 0.000 0.522 234 M N 1.558 121.149 119.600 -0.015 0.000 2.460 234 M HA -0.053 4.427 4.480 0.000 0.000 0.263 234 M C 2.650 178.943 176.300 -0.011 0.000 1.071 234 M CA 1.278 56.572 55.300 -0.010 0.000 1.096 234 M CB -0.347 32.250 32.600 -0.006 0.000 1.408 234 M HN 0.463 nan 8.290 nan 0.000 0.463 235 K N 0.101 120.492 120.400 -0.015 0.000 2.137 235 K HA -0.063 4.257 4.320 0.000 0.000 0.202 235 K C 1.563 178.155 176.600 -0.013 0.000 1.052 235 K CA 0.935 57.214 56.287 -0.013 0.000 0.961 235 K CB -0.671 31.821 32.500 -0.014 0.000 0.741 235 K HN 0.509 nan 8.250 nan 0.000 0.452 236 Q N -0.046 119.738 119.800 -0.027 0.000 2.187 236 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 236 Q C 2.354 178.331 176.000 -0.039 0.000 0.957 236 Q CA 1.692 57.469 55.803 -0.043 0.000 0.857 236 Q CB 0.057 28.739 28.738 -0.093 0.000 0.929 236 Q HN 0.568 nan 8.270 nan 0.000 0.453 237 T N 1.390 115.925 114.554 -0.032 0.000 2.708 237 T HA -0.148 4.202 4.350 0.000 0.000 0.266 237 T C 1.497 176.223 174.700 0.042 0.000 1.037 237 T CA 1.311 63.410 62.100 -0.002 0.000 1.146 237 T CB -0.133 68.732 68.868 -0.005 0.000 0.865 237 T HN 0.312 nan 8.240 nan 0.000 0.435 238 E N 1.294 121.509 120.200 0.025 0.000 2.106 238 E HA -0.047 4.303 4.350 0.000 0.000 0.192 238 E C 2.544 179.166 176.600 0.036 0.000 0.984 238 E CA 0.873 57.287 56.400 0.024 0.000 0.806 238 E CB -0.354 29.348 29.700 0.004 0.000 0.750 238 E HN 0.347 nan 8.360 nan 0.000 0.458 239 S N 0.309 116.037 115.700 0.046 0.000 2.383 239 S HA -0.138 4.332 4.470 0.000 0.000 0.227 239 S C 1.826 176.489 174.600 0.106 0.000 1.026 239 S CA 1.007 59.242 58.200 0.058 0.000 0.981 239 S CB -0.227 63.007 63.200 0.057 0.000 0.818 239 S HN 0.304 nan 8.310 nan 0.000 0.472 240 H N 1.293 120.356 119.070 -0.011 0.000 2.326 240 H HA 0.153 4.709 4.556 0.000 0.000 0.301 240 H C 2.205 177.528 175.328 -0.009 0.000 1.081 240 H CA 1.423 57.465 56.048 -0.009 0.000 1.334 240 H CB -0.497 29.262 29.762 -0.005 0.000 1.385 240 H HN 0.361 nan 8.280 nan 0.000 0.504 241 A N -0.362 122.518 122.820 0.099 0.000 1.929 241 A HA -0.059 4.261 4.320 0.000 0.000 0.216 241 A C 2.649 180.237 177.584 0.006 0.000 1.176 241 A CA 1.265 53.325 52.037 0.038 0.000 0.628 241 A CB -0.724 18.302 19.000 0.043 0.000 0.816 241 A HN 0.274 nan 8.150 nan 0.000 0.444 242 V N 0.071 119.989 119.914 0.007 0.000 2.407 242 V HA -0.244 3.876 4.120 0.000 0.000 0.248 242 V C 2.574 178.654 176.094 -0.023 0.000 1.055 242 V CA 2.476 64.770 62.300 -0.009 0.000 1.049 242 V CB -0.495 31.320 31.823 -0.013 0.000 0.662 242 V HN 0.616 nan 8.190 nan 0.000 0.455 243 K N 0.116 120.497 120.400 -0.032 0.000 2.097 243 K HA -0.093 4.227 4.320 0.000 0.000 0.206 243 K C 1.780 178.343 176.600 -0.062 0.000 1.049 243 K CA 1.556 57.811 56.287 -0.054 0.000 0.933 243 K CB -0.350 32.102 32.500 -0.081 0.000 0.717 243 K HN 0.460 nan 8.250 nan 0.000 0.442 244 I N -0.636 119.894 120.570 -0.066 0.000 2.202 244 I HA -0.225 3.945 4.170 0.000 0.000 0.242 244 I C 2.121 178.213 176.117 -0.041 0.000 1.091 244 I CA 0.789 62.052 61.300 -0.061 0.000 1.368 244 I CB -0.210 37.755 38.000 -0.059 0.000 1.058 244 I HN -0.007 nan 8.210 nan 0.000 0.410 245 V N 0.241 120.138 119.914 -0.028 0.000 2.515 245 V HA -0.179 3.941 4.120 0.000 0.000 0.250 245 V C 2.294 178.375 176.094 -0.021 0.000 1.058 245 V CA 1.509 63.797 62.300 -0.019 0.000 1.064 245 V CB 0.213 32.032 31.823 -0.007 0.000 0.675 245 V HN 0.211 nan 8.190 nan 0.000 0.461 246 V N -0.070 119.828 119.914 -0.025 0.000 2.379 246 V HA -0.147 3.973 4.120 0.000 0.000 0.245 246 V C 2.497 178.575 176.094 -0.028 0.000 1.044 246 V CA 2.072 64.358 62.300 -0.024 0.000 1.036 246 V CB -0.462 31.346 31.823 -0.025 0.000 0.664 246 V HN 0.644 nan 8.190 nan 0.000 0.453 247 E N 0.986 121.165 120.200 -0.035 0.000 2.106 247 E HA -0.137 4.213 4.350 0.000 0.000 0.192 247 E C 2.086 178.664 176.600 -0.036 0.000 0.984 247 E CA 1.594 57.972 56.400 -0.037 0.000 0.806 247 E CB -0.413 29.259 29.700 -0.046 0.000 0.750 247 E HN 0.496 nan 8.360 nan 0.000 0.458 248 A N 0.666 123.464 122.820 -0.037 0.000 1.930 248 A HA 0.040 4.360 4.320 0.000 0.000 0.217 248 A C 2.413 179.978 177.584 -0.033 0.000 1.175 248 A CA 1.750 53.764 52.037 -0.038 0.000 0.627 248 A CB -0.869 18.108 19.000 -0.038 0.000 0.815 248 A HN 0.366 nan 8.150 nan 0.000 0.443 249 A N -0.300 122.503 122.820 -0.028 0.000 1.933 249 A HA -0.165 4.155 4.320 0.000 0.000 0.218 249 A C 2.205 179.773 177.584 -0.026 0.000 1.175 249 A CA 1.646 53.667 52.037 -0.027 0.000 0.628 249 A CB -0.450 18.536 19.000 -0.023 0.000 0.814 249 A HN 0.514 nan 8.150 nan 0.000 0.444 250 R N -0.861 119.624 120.500 -0.025 0.000 2.096 250 R HA -0.082 4.258 4.340 0.000 0.000 0.235 250 R C 2.255 178.541 176.300 -0.023 0.000 1.127 250 R CA 1.616 57.703 56.100 -0.023 0.000 0.968 250 R CB -0.148 30.139 30.300 -0.022 0.000 0.861 250 R HN 0.489 nan 8.270 nan 0.000 0.440 251 R N -0.533 119.950 120.500 -0.027 0.000 2.236 251 R HA 0.044 4.384 4.340 0.000 0.000 0.208 251 R C 1.398 177.683 176.300 -0.025 0.000 1.036 251 R CA 0.662 56.746 56.100 -0.027 0.000 1.001 251 R CB 0.235 30.514 30.300 -0.035 0.000 0.896 251 R HN 0.179 nan 8.270 nan 0.000 0.464 252 L N 0.142 121.349 121.223 -0.026 0.000 2.640 252 L HA 0.204 4.544 4.340 0.000 0.000 0.230 252 L C 0.430 177.286 176.870 -0.023 0.000 1.123 252 L CA -0.254 54.572 54.840 -0.023 0.000 0.900 252 L CB 0.151 42.195 42.059 -0.026 0.000 1.146 252 L HN 0.049 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502