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 2hq8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITESERAYHL RKMKTRMQRV DVTGDGFISR EDYELIAVRI AKIAKLSAEK DATA SEQUENCE AEETRQEFLR VADQLGLAPG VRISVEEAAV NATDSLLKMK GEEKAMAVIQ DATA SEQUENCE SLIMYDCIDT DKDGYVSLPE FKAFLQAVGP DLTDDKAITC FNTLDFNKNG DATA SEQUENCE QISRDEFLVT VNDFLFGLEE TALANAFYGD L 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 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.121 176.117 0.008 0.000 1.063 4 I CA 0.000 61.301 61.300 0.003 0.000 1.566 4 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 5 T N 0.067 114.629 114.554 0.014 0.000 2.788 5 T HA 0.143 4.498 4.350 0.008 0.000 0.287 5 T C 1.336 176.050 174.700 0.023 0.000 1.007 5 T CA 0.414 62.523 62.100 0.016 0.000 1.005 5 T CB 1.631 70.508 68.868 0.014 0.000 1.012 5 T HN 0.704 nan 8.240 nan 0.000 0.530 6 E N 0.479 120.691 120.200 0.021 0.000 2.110 6 E HA -0.176 4.179 4.350 0.008 0.000 0.193 6 E C 2.361 178.985 176.600 0.039 0.000 0.988 6 E CA 1.523 57.939 56.400 0.026 0.000 0.804 6 E CB -1.566 28.145 29.700 0.019 0.000 0.745 6 E HN 0.936 nan 8.360 nan 0.000 0.458 7 S N 0.555 116.278 115.700 0.038 0.000 2.383 7 S HA -0.144 4.331 4.470 0.008 0.000 0.227 7 S C 2.135 176.787 174.600 0.088 0.000 1.026 7 S CA 1.173 59.404 58.200 0.052 0.000 0.981 7 S CB -0.430 62.787 63.200 0.030 0.000 0.818 7 S HN 0.624 nan 8.310 nan 0.000 0.472 8 E N 1.208 121.455 120.200 0.078 0.000 2.051 8 E HA -0.083 4.271 4.350 0.008 0.000 0.192 8 E C 2.399 179.090 176.600 0.152 0.000 0.991 8 E CA 0.955 57.426 56.400 0.119 0.000 0.799 8 E CB -0.162 29.582 29.700 0.073 0.000 0.748 8 E HN 0.476 nan 8.360 nan 0.000 0.449 9 R N 0.255 120.809 120.500 0.089 0.000 2.091 9 R HA -0.146 4.199 4.340 0.008 0.000 0.238 9 R C 2.209 178.565 176.300 0.093 0.000 1.136 9 R CA 1.304 57.448 56.100 0.074 0.000 0.959 9 R CB -0.160 30.161 30.300 0.035 0.000 0.856 9 R HN 0.145 nan 8.270 nan 0.000 0.437 10 A N -0.355 122.519 122.820 0.090 0.000 1.930 10 A HA -0.202 4.123 4.320 0.008 0.000 0.217 10 A C 1.935 179.572 177.584 0.089 0.000 1.175 10 A CA 1.188 53.270 52.037 0.075 0.000 0.627 10 A CB -0.743 18.299 19.000 0.069 0.000 0.815 10 A HN 0.571 nan 8.150 nan 0.000 0.443 11 Y N -0.156 120.157 120.300 0.021 0.000 2.145 11 Y HA -0.262 4.292 4.550 0.008 0.000 0.286 11 Y C 2.436 178.325 175.900 -0.020 0.000 1.145 11 Y CA 2.249 60.350 58.100 0.003 0.000 1.148 11 Y CB -0.677 37.787 38.460 0.006 0.000 0.981 11 Y HN 0.553 nan 8.280 nan 0.000 0.507 12 H N -0.234 118.693 119.070 -0.239 0.000 2.352 12 H HA -0.170 4.391 4.556 0.008 0.000 0.299 12 H C 2.204 177.355 175.328 -0.295 0.000 1.097 12 H CA 1.928 57.772 56.048 -0.340 0.000 1.311 12 H CB -0.289 29.388 29.762 -0.143 0.000 1.377 12 H HN 0.481 nan 8.280 nan 0.000 0.504 13 L N 1.421 122.600 121.223 -0.073 0.000 2.046 13 L HA -0.138 4.207 4.340 0.008 0.000 0.208 13 L C 2.714 179.492 176.870 -0.154 0.000 1.077 13 L CA 1.399 56.191 54.840 -0.080 0.000 0.747 13 L CB -0.514 41.537 42.059 -0.013 0.000 0.896 13 L HN 0.073 nan 8.230 nan 0.000 0.432 14 R N -0.491 119.906 120.500 -0.172 0.000 2.091 14 R HA -0.188 4.157 4.340 0.008 0.000 0.238 14 R C 2.317 178.485 176.300 -0.220 0.000 1.136 14 R CA 1.832 57.838 56.100 -0.157 0.000 0.959 14 R CB -0.291 29.942 30.300 -0.112 0.000 0.856 14 R HN 0.400 nan 8.270 nan 0.000 0.437 15 K N -0.277 119.855 120.400 -0.446 0.000 2.057 15 K HA -0.106 4.219 4.320 0.008 0.000 0.207 15 K C 2.104 178.538 176.600 -0.275 0.000 1.049 15 K CA 1.246 57.232 56.287 -0.501 0.000 0.931 15 K CB -0.024 31.822 32.500 -1.090 0.000 0.714 15 K HN 0.097 nan 8.250 nan 0.000 0.440 16 M N 1.051 120.458 119.600 -0.323 0.000 2.175 16 M HA -0.112 4.373 4.480 0.008 0.000 0.264 16 M C 1.803 178.063 176.300 -0.067 0.000 1.063 16 M CA 1.549 56.761 55.300 -0.146 0.000 1.119 16 M CB -0.694 31.826 32.600 -0.134 0.000 1.377 16 M HN 0.047 nan 8.290 nan 0.000 0.415 17 K N -0.435 119.916 120.400 -0.082 0.000 2.063 17 K HA -0.116 4.209 4.320 0.008 0.000 0.208 17 K C 2.024 178.587 176.600 -0.063 0.000 1.048 17 K CA 1.802 58.051 56.287 -0.064 0.000 0.928 17 K CB -0.264 32.201 32.500 -0.059 0.000 0.713 17 K HN 0.322 nan 8.250 nan 0.000 0.442 18 T N 0.755 115.286 114.554 -0.038 0.000 2.674 18 T HA -0.196 4.159 4.350 0.008 0.000 0.265 18 T C 1.815 176.423 174.700 -0.154 0.000 1.039 18 T CA 1.481 63.566 62.100 -0.025 0.000 1.150 18 T CB -0.226 68.704 68.868 0.102 0.000 0.864 18 T HN 0.313 nan 8.240 nan 0.000 0.427 19 R N 0.490 120.898 120.500 -0.153 0.000 2.115 19 R HA -0.155 4.190 4.340 0.008 0.000 0.239 19 R C 2.344 178.438 176.300 -0.343 0.000 1.133 19 R CA 1.899 57.704 56.100 -0.492 0.000 0.935 19 R CB -0.290 29.992 30.300 -0.031 0.000 0.853 19 R HN 0.225 nan 8.270 nan 0.000 0.433 20 M N 0.639 120.150 119.600 -0.148 0.000 2.117 20 M HA -0.139 4.345 4.480 0.008 0.000 0.262 20 M C 2.173 178.404 176.300 -0.115 0.000 1.065 20 M CA 1.636 56.880 55.300 -0.095 0.000 1.114 20 M CB -1.104 31.468 32.600 -0.047 0.000 1.361 20 M HN 0.298 nan 8.290 nan 0.000 0.408 21 Q N -0.505 119.220 119.800 -0.124 0.000 2.124 21 Q HA -0.123 4.222 4.340 0.008 0.000 0.202 21 Q C 2.271 178.187 176.000 -0.139 0.000 0.977 21 Q CA 0.931 56.666 55.803 -0.113 0.000 0.850 21 Q CB -0.090 28.594 28.738 -0.091 0.000 0.901 21 Q HN 0.359 nan 8.270 nan 0.000 0.429 22 R N 0.074 120.453 120.500 -0.202 0.000 2.081 22 R HA -0.079 4.266 4.340 0.008 0.000 0.235 22 R C 2.230 178.398 176.300 -0.220 0.000 1.131 22 R CA 0.890 56.852 56.100 -0.229 0.000 0.960 22 R CB -0.960 29.150 30.300 -0.317 0.000 0.856 22 R HN 0.168 nan 8.270 nan 0.000 0.436 23 V N 1.424 121.207 119.914 -0.219 0.000 2.427 23 V HA -0.171 3.954 4.120 0.008 0.000 0.248 23 V C 0.895 176.907 176.094 -0.136 0.000 1.051 23 V CA 1.308 63.497 62.300 -0.184 0.000 1.048 23 V CB -0.574 31.168 31.823 -0.135 0.000 0.666 23 V HN 0.212 nan 8.190 nan 0.000 0.456 24 D N 0.873 121.217 120.400 -0.094 0.000 2.597 24 D HA 0.030 4.675 4.640 0.008 0.000 0.228 24 D C 1.320 177.579 176.300 -0.067 0.000 1.120 24 D CA 0.393 54.363 54.000 -0.050 0.000 1.083 24 D CB 0.452 41.231 40.800 -0.034 0.000 1.116 24 D HN 0.276 nan 8.370 nan 0.000 0.487 25 V N 0.910 120.773 119.914 -0.085 0.000 2.809 25 V HA -0.118 4.007 4.120 0.008 0.000 0.256 25 V C 2.155 178.215 176.094 -0.056 0.000 1.080 25 V CA 1.657 63.902 62.300 -0.091 0.000 1.102 25 V CB -1.290 30.457 31.823 -0.126 0.000 0.705 25 V HN 0.528 nan 8.190 nan 0.000 0.475 26 T N -2.154 112.384 114.554 -0.026 0.000 3.035 26 T HA 0.200 4.555 4.350 0.008 0.000 0.268 26 T C 1.794 176.496 174.700 0.003 0.000 1.109 26 T CA 1.110 63.208 62.100 -0.005 0.000 1.119 26 T CB -0.403 68.477 68.868 0.020 0.000 0.900 26 T HN 1.646 nan 8.240 nan 0.000 0.503 27 G N 2.621 111.421 108.800 -0.001 0.000 2.160 27 G HA2 -0.283 3.682 3.960 0.008 0.000 0.251 27 G HA3 -0.283 3.682 3.960 0.008 0.000 0.251 27 G C 0.420 175.334 174.900 0.023 0.000 1.008 27 G CA 0.551 45.649 45.100 -0.003 0.000 0.724 27 G HN 0.770 nan 8.290 nan 0.000 0.514 28 D N -0.364 120.077 120.400 0.069 0.000 2.340 28 D HA 0.325 4.970 4.640 0.008 0.000 0.220 28 D C 1.781 178.174 176.300 0.155 0.000 1.039 28 D CA 0.635 54.719 54.000 0.141 0.000 0.866 28 D CB -0.598 40.320 40.800 0.196 0.000 0.913 28 D HN 1.568 nan 8.370 nan 0.000 0.523 29 G N -0.502 108.305 108.800 0.011 0.000 2.143 29 G HA2 -0.230 3.735 3.960 0.008 0.000 0.249 29 G HA3 -0.230 3.735 3.960 0.008 0.000 0.249 29 G C -0.193 174.421 174.900 -0.477 0.000 0.981 29 G CA 0.219 45.196 45.100 -0.204 0.000 0.665 29 G HN 0.341 nan 8.290 nan 0.000 0.528 30 F N -0.565 119.387 119.950 0.004 0.000 2.593 30 F HA 0.765 5.297 4.527 0.008 0.000 0.320 30 F C 0.125 175.941 175.800 0.027 0.000 1.060 30 F CA -1.508 56.502 58.000 0.017 0.000 0.940 30 F CB 1.424 40.436 39.000 0.020 0.000 1.268 30 F HN -0.137 nan 8.300 nan 0.000 0.475 31 I N 1.908 122.632 120.570 0.257 0.000 2.354 31 I HA 0.503 4.678 4.170 0.008 0.000 0.292 31 I C -0.124 176.125 176.117 0.219 0.000 0.989 31 I CA -0.378 61.046 61.300 0.207 0.000 1.188 31 I CB 0.831 38.943 38.000 0.186 0.000 1.342 31 I HN 0.660 nan 8.210 nan 0.000 0.457 32 S N 6.133 121.959 115.700 0.211 0.000 2.671 32 S HA 0.515 4.990 4.470 0.008 0.000 0.277 32 S C 0.811 175.540 174.600 0.215 0.000 1.165 32 S CA -0.930 57.369 58.200 0.164 0.000 0.822 32 S CB 2.025 65.285 63.200 0.100 0.000 1.150 32 S HN 0.690 nan 8.310 nan 0.000 0.479 33 R N 0.440 121.024 120.500 0.140 0.000 2.152 33 R HA -0.060 4.285 4.340 0.008 0.000 0.232 33 R C 1.021 177.431 176.300 0.184 0.000 1.117 33 R CA 1.808 58.003 56.100 0.159 0.000 0.981 33 R CB -0.810 29.532 30.300 0.071 0.000 0.870 33 R HN 0.655 nan 8.270 nan 0.000 0.451 34 E N 1.524 121.797 120.200 0.122 0.000 2.097 34 E HA -0.193 4.162 4.350 0.008 0.000 0.196 34 E C 1.595 178.247 176.600 0.088 0.000 1.000 34 E CA 1.903 58.355 56.400 0.086 0.000 0.804 34 E CB -0.208 29.524 29.700 0.054 0.000 0.740 34 E HN 0.438 nan 8.360 nan 0.000 0.454 35 D N -0.424 120.047 120.400 0.118 0.000 2.092 35 D HA -0.176 4.469 4.640 0.008 0.000 0.193 35 D C 1.941 178.246 176.300 0.008 0.000 0.994 35 D CA 1.176 55.205 54.000 0.047 0.000 0.828 35 D CB -0.463 40.362 40.800 0.041 0.000 0.963 35 D HN 0.266 nan 8.370 nan 0.000 0.450 36 Y N 1.497 121.852 120.300 0.092 0.000 2.151 36 Y HA -0.179 4.375 4.550 0.007 0.000 0.284 36 Y C 2.543 178.476 175.900 0.055 0.000 1.166 36 Y CA 1.334 59.534 58.100 0.167 0.000 1.163 36 Y CB -0.375 38.234 38.460 0.249 0.000 0.974 36 Y HN 0.063 nan 8.280 nan 0.000 0.511 37 E N -0.096 120.210 120.200 0.176 0.000 2.077 37 E HA -0.229 4.126 4.350 0.008 0.000 0.193 37 E C 2.103 178.669 176.600 -0.056 0.000 0.989 37 E CA 1.118 57.554 56.400 0.060 0.000 0.800 37 E CB -0.283 29.455 29.700 0.065 0.000 0.746 37 E HN 0.342 nan 8.360 nan 0.000 0.452 38 L N 1.098 122.285 121.223 -0.060 0.000 2.093 38 L HA -0.109 4.236 4.340 0.008 0.000 0.208 38 L C 2.046 178.801 176.870 -0.191 0.000 1.085 38 L CA 1.379 56.157 54.840 -0.104 0.000 0.755 38 L CB -0.321 41.692 42.059 -0.077 0.000 0.904 38 L HN 0.226 nan 8.230 nan 0.000 0.435 39 I N -0.593 119.817 120.570 -0.266 0.000 2.226 39 I HA -0.296 3.879 4.170 0.008 0.000 0.245 39 I C 2.544 178.315 176.117 -0.577 0.000 1.100 39 I CA 1.187 62.251 61.300 -0.393 0.000 1.374 39 I CB -0.607 37.156 38.000 -0.395 0.000 1.057 39 I HN 0.337 nan 8.210 nan 0.000 0.413 40 A N 0.302 122.664 122.820 -0.762 0.000 1.898 40 A HA -0.131 4.194 4.320 0.008 0.000 0.216 40 A C 2.424 179.839 177.584 -0.283 0.000 1.181 40 A CA 1.547 53.170 52.037 -0.690 0.000 0.620 40 A CB -0.883 17.850 19.000 -0.445 0.000 0.819 40 A HN 0.235 nan 8.150 nan 0.000 0.442 41 V N -0.084 119.709 119.914 -0.201 0.000 2.343 41 V HA -0.256 3.869 4.120 0.008 0.000 0.247 41 V C 2.660 178.683 176.094 -0.119 0.000 1.051 41 V CA 2.256 64.485 62.300 -0.118 0.000 1.036 41 V CB -0.776 30.996 31.823 -0.085 0.000 0.654 41 V HN 0.520 nan 8.190 nan 0.000 0.451 42 R N -0.475 119.934 120.500 -0.151 0.000 2.075 42 R HA -0.037 4.308 4.340 0.008 0.000 0.232 42 R C 2.293 178.521 176.300 -0.120 0.000 1.126 42 R CA 1.518 57.540 56.100 -0.131 0.000 0.963 42 R CB -0.391 29.817 30.300 -0.152 0.000 0.858 42 R HN 0.419 nan 8.270 nan 0.000 0.435 43 I N 0.731 121.213 120.570 -0.147 0.000 2.151 43 I HA -0.322 3.853 4.170 0.008 0.000 0.243 43 I C 2.573 178.657 176.117 -0.055 0.000 1.080 43 I CA 1.447 62.694 61.300 -0.087 0.000 1.339 43 I CB -0.409 37.550 38.000 -0.067 0.000 1.039 43 I HN 0.229 nan 8.210 nan 0.000 0.409 44 A N 0.309 123.092 122.820 -0.061 0.000 1.933 44 A HA -0.245 4.080 4.320 0.008 0.000 0.218 44 A C 2.471 180.035 177.584 -0.034 0.000 1.175 44 A CA 2.197 54.214 52.037 -0.034 0.000 0.628 44 A CB -0.535 18.446 19.000 -0.031 0.000 0.814 44 A HN 0.306 nan 8.150 nan 0.000 0.444 45 K N -0.155 120.217 120.400 -0.046 0.000 2.007 45 K HA 0.022 4.347 4.320 0.008 0.000 0.206 45 K C 1.912 178.488 176.600 -0.040 0.000 1.047 45 K CA 1.291 57.553 56.287 -0.041 0.000 0.937 45 K CB -0.851 31.620 32.500 -0.048 0.000 0.718 45 K HN 0.589 nan 8.250 nan 0.000 0.438 46 I N 0.717 121.258 120.570 -0.048 0.000 2.208 46 I HA -0.158 4.017 4.170 0.008 0.000 0.245 46 I C 2.448 178.545 176.117 -0.033 0.000 1.097 46 I CA 1.709 62.981 61.300 -0.046 0.000 1.363 46 I CB -0.334 37.631 38.000 -0.058 0.000 1.051 46 I HN 0.385 nan 8.210 nan 0.000 0.413 47 A N 0.391 123.196 122.820 -0.025 0.000 2.251 47 A HA 0.222 4.547 4.320 0.008 0.000 0.209 47 A C 1.558 179.134 177.584 -0.012 0.000 1.187 47 A CA 0.699 52.728 52.037 -0.014 0.000 0.823 47 A CB -0.666 18.334 19.000 -0.001 0.000 0.846 47 A HN 0.393 nan 8.150 nan 0.000 0.486 48 K N -0.201 120.189 120.400 -0.016 0.000 3.177 48 K HA -0.174 4.151 4.320 0.008 0.000 0.266 48 K C 0.006 176.602 176.600 -0.007 0.000 0.937 48 K CA 1.516 57.795 56.287 -0.013 0.000 0.702 48 K CB -2.957 29.535 32.500 -0.013 0.000 1.365 48 K HN 0.673 nan 8.250 nan 0.000 0.466 49 L N 1.288 122.508 121.223 -0.005 0.000 2.483 49 L HA 0.188 4.533 4.340 0.008 0.000 0.276 49 L C 1.756 178.626 176.870 0.001 0.000 1.213 49 L CA 0.204 55.045 54.840 0.002 0.000 0.843 49 L CB 0.947 43.010 42.059 0.007 0.000 1.107 49 L HN 0.734 nan 8.230 nan 0.000 0.487 50 S N 1.833 117.536 115.700 0.004 0.000 2.572 50 S HA 0.099 4.574 4.470 0.008 0.000 0.267 50 S C 1.133 175.736 174.600 0.005 0.000 1.361 50 S CA -0.117 58.085 58.200 0.004 0.000 1.009 50 S CB 1.119 64.322 63.200 0.006 0.000 0.888 50 S HN 0.705 nan 8.310 nan 0.000 0.553 51 A N 0.429 123.251 122.820 0.004 0.000 1.969 51 A HA -0.013 4.312 4.320 0.008 0.000 0.218 51 A C 2.259 179.848 177.584 0.009 0.000 1.169 51 A CA 1.541 53.581 52.037 0.005 0.000 0.635 51 A CB -1.262 17.739 19.000 0.003 0.000 0.810 51 A HN 0.907 nan 8.150 nan 0.000 0.445 52 E N -0.522 119.684 120.200 0.010 0.000 2.047 52 E HA -0.155 4.200 4.350 0.008 0.000 0.191 52 E C 2.567 179.178 176.600 0.018 0.000 0.987 52 E CA 2.115 58.522 56.400 0.013 0.000 0.799 52 E CB -0.510 29.197 29.700 0.011 0.000 0.752 52 E HN 0.832 nan 8.360 nan 0.000 0.449 53 K N 0.042 120.452 120.400 0.018 0.000 2.103 53 K HA 0.289 4.614 4.320 0.008 0.000 0.204 53 K C 2.378 178.997 176.600 0.031 0.000 1.052 53 K CA 1.382 57.684 56.287 0.024 0.000 0.945 53 K CB -1.094 31.418 32.500 0.021 0.000 0.722 53 K HN 0.449 nan 8.250 nan 0.000 0.443 54 A N 1.179 124.012 122.820 0.022 0.000 1.902 54 A HA -0.135 4.190 4.320 0.008 0.000 0.217 54 A C 2.268 179.870 177.584 0.030 0.000 1.181 54 A CA 2.128 54.178 52.037 0.020 0.000 0.623 54 A CB -0.313 18.690 19.000 0.005 0.000 0.818 54 A HN 0.637 nan 8.150 nan 0.000 0.443 55 E N -0.057 120.160 120.200 0.029 0.000 2.107 55 E HA -0.045 4.310 4.350 0.008 0.000 0.191 55 E C 2.058 178.688 176.600 0.049 0.000 0.982 55 E CA 1.835 58.256 56.400 0.034 0.000 0.809 55 E CB -0.366 29.349 29.700 0.025 0.000 0.756 55 E HN 0.587 nan 8.360 nan 0.000 0.459 56 E N -0.165 120.063 120.200 0.048 0.000 2.077 56 E HA -0.186 4.169 4.350 0.008 0.000 0.193 56 E C 2.192 178.844 176.600 0.088 0.000 0.989 56 E CA 1.900 58.333 56.400 0.054 0.000 0.800 56 E CB -1.505 28.220 29.700 0.041 0.000 0.746 56 E HN 0.377 nan 8.360 nan 0.000 0.452 57 T N -0.443 114.176 114.554 0.109 0.000 2.777 57 T HA -0.091 4.264 4.350 0.008 0.000 0.266 57 T C 2.114 176.982 174.700 0.280 0.000 1.040 57 T CA 1.127 63.346 62.100 0.199 0.000 1.141 57 T CB -0.209 68.765 68.868 0.177 0.000 0.868 57 T HN 0.431 nan 8.240 nan 0.000 0.444 58 R N 0.646 121.240 120.500 0.157 0.000 2.091 58 R HA -0.129 4.216 4.340 0.008 0.000 0.238 58 R C 2.518 178.923 176.300 0.176 0.000 1.136 58 R CA 1.284 57.470 56.100 0.143 0.000 0.959 58 R CB -0.096 30.244 30.300 0.065 0.000 0.856 58 R HN 0.288 nan 8.270 nan 0.000 0.437 59 Q N 0.379 120.255 119.800 0.127 0.000 2.124 59 Q HA -0.168 4.176 4.340 0.008 0.000 0.202 59 Q C 1.850 177.915 176.000 0.108 0.000 0.977 59 Q CA 1.547 57.410 55.803 0.099 0.000 0.850 59 Q CB -0.050 28.725 28.738 0.062 0.000 0.901 59 Q HN 0.525 nan 8.270 nan 0.000 0.429 60 E N -0.442 119.832 120.200 0.124 0.000 2.072 60 E HA -0.131 4.224 4.350 0.008 0.000 0.191 60 E C 1.784 178.414 176.600 0.051 0.000 0.985 60 E CA 0.712 57.146 56.400 0.056 0.000 0.801 60 E CB -0.126 29.583 29.700 0.016 0.000 0.750 60 E HN 0.232 nan 8.360 nan 0.000 0.452 61 F N 0.729 120.733 119.950 0.089 0.000 2.171 61 F HA -0.144 4.387 4.527 0.007 0.000 0.300 61 F C 2.072 177.951 175.800 0.132 0.000 1.090 61 F CA 0.959 59.058 58.000 0.165 0.000 1.293 61 F CB -0.118 39.001 39.000 0.198 0.000 1.013 61 F HN -0.014 nan 8.300 nan 0.000 0.486 62 L N -0.743 120.634 121.223 0.258 0.000 2.141 62 L HA -0.178 4.167 4.340 0.008 0.000 0.209 62 L C 2.504 179.395 176.870 0.035 0.000 1.094 62 L CA 0.971 55.889 54.840 0.129 0.000 0.763 62 L CB -0.468 41.655 42.059 0.105 0.000 0.908 62 L HN 0.010 nan 8.230 nan 0.000 0.437 63 R N -0.013 120.505 120.500 0.030 0.000 2.081 63 R HA -0.130 4.215 4.340 0.008 0.000 0.235 63 R C 2.106 178.375 176.300 -0.052 0.000 1.131 63 R CA 1.340 57.432 56.100 -0.012 0.000 0.960 63 R CB -0.426 29.869 30.300 -0.009 0.000 0.856 63 R HN 0.088 nan 8.270 nan 0.000 0.436 64 V N 0.789 120.659 119.914 -0.072 0.000 2.295 64 V HA -0.225 3.899 4.120 0.008 0.000 0.246 64 V C 2.384 178.321 176.094 -0.263 0.000 1.049 64 V CA 1.908 64.133 62.300 -0.125 0.000 1.024 64 V CB -0.951 30.818 31.823 -0.090 0.000 0.648 64 V HN 0.562 nan 8.190 nan 0.000 0.447 65 A N 0.163 122.758 122.820 -0.375 0.000 1.892 65 A HA -0.305 4.020 4.320 0.008 0.000 0.218 65 A C 1.985 179.443 177.584 -0.209 0.000 1.188 65 A CA 2.295 54.054 52.037 -0.463 0.000 0.631 65 A CB -0.767 18.051 19.000 -0.303 0.000 0.822 65 A HN 0.548 nan 8.150 nan 0.000 0.447 66 D N -0.521 119.809 120.400 -0.115 0.000 2.123 66 D HA -0.166 4.479 4.640 0.008 0.000 0.196 66 D C 2.169 178.434 176.300 -0.059 0.000 0.992 66 D CA 1.583 55.544 54.000 -0.064 0.000 0.833 66 D CB -0.482 40.297 40.800 -0.035 0.000 0.954 66 D HN 0.648 nan 8.370 nan 0.000 0.455 67 Q N -0.305 119.455 119.800 -0.066 0.000 2.170 67 Q HA -0.021 4.324 4.340 0.008 0.000 0.203 67 Q C 2.135 178.111 176.000 -0.039 0.000 0.976 67 Q CA 0.576 56.354 55.803 -0.042 0.000 0.858 67 Q CB 0.004 28.721 28.738 -0.036 0.000 0.907 67 Q HN 0.323 nan 8.270 nan 0.000 0.433 68 L N -0.918 120.261 121.223 -0.074 0.000 2.554 68 L HA 0.089 4.434 4.340 0.008 0.000 0.226 68 L C 1.052 177.903 176.870 -0.032 0.000 1.137 68 L CA 0.418 55.228 54.840 -0.051 0.000 0.863 68 L CB -0.031 41.973 42.059 -0.092 0.000 0.985 68 L HN 0.408 nan 8.230 nan 0.000 0.451 69 G N 0.600 109.377 108.800 -0.038 0.000 2.137 69 G HA2 -0.272 3.693 3.960 0.008 0.000 0.237 69 G HA3 -0.272 3.693 3.960 0.008 0.000 0.237 69 G C 0.207 175.096 174.900 -0.018 0.000 1.002 69 G CA -0.290 44.799 45.100 -0.019 0.000 0.702 69 G HN 0.263 nan 8.290 nan 0.000 0.515 70 L N 1.109 122.307 121.223 -0.042 0.000 2.536 70 L HA 0.581 4.926 4.340 0.008 0.000 0.242 70 L C 1.370 178.230 176.870 -0.017 0.000 1.280 70 L CA -0.030 54.796 54.840 -0.024 0.000 1.221 70 L CB -0.001 42.032 42.059 -0.042 0.000 1.449 70 L HN 0.425 nan 8.230 nan 0.000 0.405 71 A N 2.111 124.925 122.820 -0.009 0.000 2.366 71 A HA 0.460 4.784 4.320 0.008 0.000 0.250 71 A C -2.201 175.383 177.584 -0.000 0.000 1.099 71 A CA -1.030 51.004 52.037 -0.006 0.000 0.794 71 A CB -0.277 18.720 19.000 -0.005 0.000 1.056 71 A HN 0.261 nan 8.150 nan 0.000 0.499 72 P HA 0.253 nan 4.420 nan 0.000 0.265 72 P C 0.912 178.208 177.300 -0.008 0.000 1.193 72 P CA 1.839 64.939 63.100 0.000 0.000 0.765 72 P CB 0.518 32.218 31.700 0.000 0.000 0.823 73 G N 1.254 110.045 108.800 -0.014 0.000 2.179 73 G HA2 -0.226 3.739 3.960 0.008 0.000 0.260 73 G HA3 -0.226 3.739 3.960 0.008 0.000 0.260 73 G C 0.098 174.976 174.900 -0.036 0.000 0.977 73 G CA -0.062 45.020 45.100 -0.030 0.000 0.641 73 G HN 0.535 nan 8.290 nan 0.000 0.533 74 V N 1.335 121.238 119.914 -0.018 0.000 2.461 74 V HA 0.645 4.770 4.120 0.008 0.000 0.275 74 V C 0.672 176.764 176.094 -0.004 0.000 1.047 74 V CA -0.124 62.170 62.300 -0.009 0.000 0.955 74 V CB 1.270 33.097 31.823 0.008 0.000 0.988 74 V HN 0.391 nan 8.190 nan 0.000 0.471 75 R N 5.157 125.648 120.500 -0.016 0.000 2.533 75 R HA 0.593 4.938 4.340 0.008 0.000 0.288 75 R C -1.623 174.770 176.300 0.155 0.000 1.039 75 R CA -0.745 55.361 56.100 0.010 0.000 0.909 75 R CB 2.126 32.257 30.300 -0.281 0.000 1.195 75 R HN 0.451 nan 8.270 nan 0.000 0.438 76 I N 2.327 123.063 120.570 0.276 0.000 2.404 76 I HA 0.177 4.352 4.170 0.008 0.000 0.293 76 I C 0.891 177.217 176.117 0.349 0.000 0.992 76 I CA -0.702 60.770 61.300 0.287 0.000 1.149 76 I CB 1.601 39.695 38.000 0.158 0.000 1.315 76 I HN 0.664 nan 8.210 nan 0.000 0.446 77 S N 4.799 120.634 115.700 0.226 0.000 2.560 77 S HA 0.114 4.589 4.470 0.008 0.000 0.284 77 S C 1.457 175.967 174.600 -0.151 0.000 1.327 77 S CA -0.321 57.710 58.200 -0.282 0.000 1.055 77 S CB 1.184 64.182 63.200 -0.337 0.000 0.868 77 S HN 0.553 nan 8.310 nan 0.000 0.506 78 V N 0.394 120.176 119.914 -0.220 0.000 2.490 78 V HA -0.122 4.003 4.120 0.008 0.000 0.250 78 V C 2.379 178.420 176.094 -0.090 0.000 1.061 78 V CA 2.107 64.339 62.300 -0.114 0.000 1.064 78 V CB -1.556 30.194 31.823 -0.121 0.000 0.670 78 V HN 0.996 nan 8.190 nan 0.000 0.461 79 E N 1.445 121.575 120.200 -0.117 0.000 2.031 79 E HA -0.275 4.080 4.350 0.008 0.000 0.193 79 E C 2.298 178.875 176.600 -0.039 0.000 0.994 79 E CA 2.114 58.469 56.400 -0.075 0.000 0.800 79 E CB -0.575 29.076 29.700 -0.083 0.000 0.752 79 E HN 0.788 nan 8.360 nan 0.000 0.447 80 E N -0.267 119.914 120.200 -0.031 0.000 2.058 80 E HA -0.257 4.098 4.350 0.008 0.000 0.194 80 E C 2.014 178.624 176.600 0.018 0.000 0.997 80 E CA 1.243 57.646 56.400 0.005 0.000 0.801 80 E CB -0.356 29.361 29.700 0.028 0.000 0.746 80 E HN 0.356 nan 8.360 nan 0.000 0.450 81 A N 1.303 124.135 122.820 0.020 0.000 1.892 81 A HA -0.203 4.122 4.320 0.008 0.000 0.218 81 A C 2.421 180.022 177.584 0.028 0.000 1.188 81 A CA 2.348 54.407 52.037 0.037 0.000 0.631 81 A CB -0.944 18.082 19.000 0.045 0.000 0.822 81 A HN 0.457 nan 8.150 nan 0.000 0.447 82 A N -0.846 121.977 122.820 0.005 0.000 1.873 82 A HA 0.050 4.375 4.320 0.008 0.000 0.215 82 A C 2.252 179.843 177.584 0.011 0.000 1.186 82 A CA 1.717 53.752 52.037 -0.003 0.000 0.616 82 A CB -0.958 18.026 19.000 -0.028 0.000 0.823 82 A HN 0.407 nan 8.150 nan 0.000 0.442 83 V N 1.081 121.001 119.914 0.010 0.000 2.295 83 V HA -0.264 3.861 4.120 0.008 0.000 0.246 83 V C 2.266 178.379 176.094 0.032 0.000 1.049 83 V CA 2.232 64.543 62.300 0.019 0.000 1.024 83 V CB -1.043 30.787 31.823 0.011 0.000 0.648 83 V HN 0.546 nan 8.190 nan 0.000 0.447 84 N N 0.486 119.206 118.700 0.034 0.000 2.166 84 N HA -0.093 4.652 4.740 0.008 0.000 0.186 84 N C 1.820 177.362 175.510 0.053 0.000 1.019 84 N CA 1.559 54.634 53.050 0.042 0.000 0.856 84 N CB -0.560 37.953 38.487 0.044 0.000 0.993 84 N HN 0.499 nan 8.380 nan 0.000 0.426 85 A N 0.306 123.161 122.820 0.058 0.000 1.858 85 A HA -0.115 4.210 4.320 0.008 0.000 0.216 85 A C 2.352 180.000 177.584 0.106 0.000 1.190 85 A CA 2.031 54.113 52.037 0.075 0.000 0.617 85 A CB -1.181 17.858 19.000 0.065 0.000 0.827 85 A HN 0.284 nan 8.150 nan 0.000 0.443 86 T N 0.110 114.735 114.554 0.118 0.000 2.788 86 T HA -0.134 4.221 4.350 0.008 0.000 0.268 86 T C 1.573 176.300 174.700 0.045 0.000 1.044 86 T CA 1.465 63.670 62.100 0.174 0.000 1.139 86 T CB -0.396 68.591 68.868 0.198 0.000 0.867 86 T HN 0.464 nan 8.240 nan 0.000 0.454 87 D N 0.508 120.933 120.400 0.042 0.000 2.084 87 D HA -0.076 4.569 4.640 0.008 0.000 0.196 87 D C 2.421 178.738 176.300 0.028 0.000 0.985 87 D CA 1.149 55.163 54.000 0.023 0.000 0.826 87 D CB -0.184 40.632 40.800 0.025 0.000 0.978 87 D HN 0.286 nan 8.370 nan 0.000 0.456 88 S N 0.319 116.048 115.700 0.048 0.000 2.351 88 S HA -0.121 4.354 4.470 0.008 0.000 0.220 88 S C 2.289 176.942 174.600 0.088 0.000 1.035 88 S CA 0.836 59.074 58.200 0.063 0.000 1.031 88 S CB -0.352 62.891 63.200 0.072 0.000 0.928 88 S HN 0.155 nan 8.310 nan 0.000 0.433 89 L N 0.984 122.268 121.223 0.102 0.000 2.083 89 L HA -0.001 4.344 4.340 0.008 0.000 0.209 89 L C 2.154 179.132 176.870 0.181 0.000 1.083 89 L CA 0.922 55.870 54.840 0.181 0.000 0.752 89 L CB -0.377 41.728 42.059 0.078 0.000 0.899 89 L HN 0.347 nan 8.230 nan 0.000 0.433 90 L N -0.899 120.320 121.223 -0.007 0.000 2.610 90 L HA -0.093 4.252 4.340 0.008 0.000 0.232 90 L C 2.145 179.010 176.870 -0.007 0.000 1.149 90 L CA 0.349 55.152 54.840 -0.062 0.000 0.872 90 L CB -0.318 41.632 42.059 -0.181 0.000 0.992 90 L HN 0.046 nan 8.230 nan 0.000 0.447 91 K N -0.842 119.572 120.400 0.023 0.000 2.361 91 K HA 0.260 4.585 4.320 0.008 0.000 0.194 91 K C 0.827 177.436 176.600 0.015 0.000 1.032 91 K CA 0.113 56.409 56.287 0.015 0.000 1.048 91 K CB 0.102 32.613 32.500 0.019 0.000 0.842 91 K HN 0.271 nan 8.250 nan 0.000 0.526 92 M N 1.888 121.511 119.600 0.039 0.000 2.217 92 M HA 0.212 4.697 4.480 0.008 0.000 0.354 92 M C 0.245 176.496 176.300 -0.082 0.000 1.225 92 M CA 0.066 55.368 55.300 0.004 0.000 1.137 92 M CB 0.588 33.224 32.600 0.060 0.000 1.576 92 M HN -0.118 nan 8.290 nan 0.000 0.461 93 K N 1.820 122.172 120.400 -0.080 0.000 2.399 93 K HA 0.396 4.721 4.320 0.008 0.000 0.247 93 K C 1.292 177.802 176.600 -0.150 0.000 1.036 93 K CA -0.282 55.942 56.287 -0.105 0.000 0.977 93 K CB -0.073 32.388 32.500 -0.065 0.000 1.272 93 K HN 0.821 nan 8.250 nan 0.000 0.501 94 G N 0.763 109.481 108.800 -0.137 0.000 2.491 94 G HA2 -0.295 3.670 3.960 0.008 0.000 0.218 94 G HA3 -0.295 3.670 3.960 0.008 0.000 0.218 94 G C 1.186 176.011 174.900 -0.124 0.000 1.180 94 G CA 1.058 46.069 45.100 -0.149 0.000 0.774 94 G HN 0.673 nan 8.290 nan 0.000 0.562 95 E N -0.026 120.126 120.200 -0.080 0.000 2.077 95 E HA -0.101 4.253 4.350 0.008 0.000 0.193 95 E C 2.339 178.912 176.600 -0.045 0.000 0.989 95 E CA 0.963 57.331 56.400 -0.054 0.000 0.800 95 E CB -0.135 29.544 29.700 -0.035 0.000 0.746 95 E HN 0.590 nan 8.360 nan 0.000 0.452 96 E N 1.087 121.259 120.200 -0.047 0.000 2.106 96 E HA -0.168 4.187 4.350 0.008 0.000 0.192 96 E C 1.830 178.426 176.600 -0.007 0.000 0.984 96 E CA 0.754 57.147 56.400 -0.012 0.000 0.806 96 E CB 0.187 29.889 29.700 0.004 0.000 0.750 96 E HN 0.116 nan 8.360 nan 0.000 0.458 97 K N 0.201 120.512 120.400 -0.147 0.000 2.032 97 K HA -0.173 4.152 4.320 0.008 0.000 0.209 97 K C 2.191 178.758 176.600 -0.055 0.000 1.048 97 K CA 1.226 57.318 56.287 -0.325 0.000 0.927 97 K CB -0.208 31.775 32.500 -0.861 0.000 0.712 97 K HN 0.072 nan 8.250 nan 0.000 0.441 98 A N 1.428 124.205 122.820 -0.071 0.000 1.908 98 A HA -0.197 4.128 4.320 0.008 0.000 0.218 98 A C 2.163 179.771 177.584 0.039 0.000 1.181 98 A CA 1.775 53.805 52.037 -0.012 0.000 0.627 98 A CB -0.517 18.464 19.000 -0.032 0.000 0.818 98 A HN 0.217 nan 8.150 nan 0.000 0.445 99 M N -0.699 118.926 119.600 0.040 0.000 2.132 99 M HA -0.081 4.403 4.480 0.008 0.000 0.263 99 M C 2.525 178.883 176.300 0.097 0.000 1.065 99 M CA 1.279 56.612 55.300 0.056 0.000 1.122 99 M CB -0.432 32.194 32.600 0.044 0.000 1.365 99 M HN 0.455 nan 8.290 nan 0.000 0.411 100 A N 0.042 122.952 122.820 0.151 0.000 1.940 100 A HA -0.096 4.229 4.320 0.008 0.000 0.219 100 A C 2.261 179.962 177.584 0.195 0.000 1.176 100 A CA 1.613 53.773 52.037 0.204 0.000 0.631 100 A CB -0.917 18.288 19.000 0.342 0.000 0.814 100 A HN 0.305 nan 8.150 nan 0.000 0.446 101 V N 0.401 120.441 119.914 0.210 0.000 2.323 101 V HA -0.196 3.929 4.120 0.008 0.000 0.244 101 V C 2.427 178.594 176.094 0.121 0.000 1.041 101 V CA 1.526 63.927 62.300 0.169 0.000 1.025 101 V CB -0.604 31.316 31.823 0.161 0.000 0.656 101 V HN 0.494 nan 8.190 nan 0.000 0.451 102 I N 0.440 121.063 120.570 0.088 0.000 2.163 102 I HA -0.292 3.883 4.170 0.008 0.000 0.243 102 I C 2.797 178.959 176.117 0.074 0.000 1.085 102 I CA 2.102 63.438 61.300 0.061 0.000 1.347 102 I CB -1.595 36.425 38.000 0.035 0.000 1.044 102 I HN 0.465 nan 8.210 nan 0.000 0.408 103 Q N 1.076 120.928 119.800 0.085 0.000 2.096 103 Q HA -0.208 4.137 4.340 0.008 0.000 0.204 103 Q C 2.499 178.567 176.000 0.114 0.000 0.982 103 Q CA 2.266 58.120 55.803 0.085 0.000 0.850 103 Q CB -0.822 27.969 28.738 0.087 0.000 0.901 103 Q HN 0.816 nan 8.270 nan 0.000 0.422 104 S N -0.520 115.275 115.700 0.158 0.000 2.440 104 S HA -0.115 4.360 4.470 0.008 0.000 0.238 104 S C 1.803 176.582 174.600 0.298 0.000 1.010 104 S CA 1.533 59.875 58.200 0.236 0.000 0.972 104 S CB -0.748 62.606 63.200 0.257 0.000 0.774 104 S HN 0.517 nan 8.310 nan 0.000 0.501 105 L N 0.716 122.063 121.223 0.208 0.000 2.465 105 L HA 0.243 4.588 4.340 0.008 0.000 0.224 105 L C 2.378 179.274 176.870 0.043 0.000 1.145 105 L CA 0.776 55.695 54.840 0.132 0.000 0.834 105 L CB -1.758 40.317 42.059 0.027 0.000 0.944 105 L HN 0.547 nan 8.230 nan 0.000 0.451 106 I N -0.991 119.604 120.570 0.043 0.000 2.335 106 I HA -0.263 3.912 4.170 0.008 0.000 0.251 106 I C 2.578 178.653 176.117 -0.071 0.000 1.129 106 I CA 1.264 62.555 61.300 -0.014 0.000 1.402 106 I CB -0.366 37.629 38.000 -0.010 0.000 1.069 106 I HN 0.264 nan 8.210 nan 0.000 0.424 107 M N -0.784 118.805 119.600 -0.018 0.000 2.200 107 M HA -0.182 4.303 4.480 0.008 0.000 0.265 107 M C 2.404 178.523 176.300 -0.301 0.000 1.066 107 M CA 1.675 56.907 55.300 -0.114 0.000 1.127 107 M CB -1.525 31.114 32.600 0.066 0.000 1.379 107 M HN 0.248 nan 8.290 nan 0.000 0.420 108 Y N 2.317 122.264 120.300 -0.587 0.000 2.114 108 Y HA -0.289 4.264 4.550 0.006 0.000 0.282 108 Y C 2.007 177.635 175.900 -0.454 0.000 1.165 108 Y CA 2.053 59.626 58.100 -0.878 0.000 1.148 108 Y CB -0.244 37.626 38.460 -0.983 0.000 0.972 108 Y HN 0.257 nan 8.280 nan 0.000 0.504 109 D N -0.671 119.643 120.400 -0.143 0.000 2.117 109 D HA -0.208 4.437 4.640 0.008 0.000 0.197 109 D C 2.394 178.574 176.300 -0.201 0.000 0.987 109 D CA 1.618 55.540 54.000 -0.130 0.000 0.829 109 D CB -0.756 40.010 40.800 -0.058 0.000 0.961 109 D HN 0.434 nan 8.370 nan 0.000 0.460 110 C N 0.592 119.732 119.300 -0.268 0.000 2.413 110 C HA -0.112 4.353 4.460 0.008 0.000 0.276 110 C C 2.846 177.753 174.990 -0.139 0.000 1.248 110 C CA 0.206 59.026 59.018 -0.330 0.000 1.742 110 C CB -1.001 26.253 27.740 -0.810 0.000 2.017 110 C HN 0.341 nan 8.230 nan 0.000 0.481 111 I N 0.267 120.709 120.570 -0.213 0.000 2.546 111 I HA -0.084 4.091 4.170 0.008 0.000 0.255 111 I C 0.865 176.904 176.117 -0.129 0.000 1.163 111 I CA 0.964 62.193 61.300 -0.119 0.000 1.457 111 I CB -0.348 37.481 38.000 -0.284 0.000 1.092 111 I HN 0.242 nan 8.210 nan 0.000 0.434 112 D N 1.030 121.279 120.400 -0.251 0.000 2.498 112 D HA -0.025 4.620 4.640 0.008 0.000 0.229 112 D C 1.438 177.692 176.300 -0.076 0.000 1.188 112 D CA 0.206 54.087 54.000 -0.199 0.000 1.028 112 D CB 0.353 40.981 40.800 -0.286 0.000 1.087 112 D HN 0.232 nan 8.370 nan 0.000 0.510 113 T N -0.760 113.783 114.554 -0.019 0.000 3.023 113 T HA -0.151 4.204 4.350 0.008 0.000 0.266 113 T C 1.134 175.842 174.700 0.013 0.000 1.093 113 T CA 0.616 62.727 62.100 0.019 0.000 1.129 113 T CB -0.035 68.861 68.868 0.046 0.000 0.899 113 T HN 0.309 nan 8.240 nan 0.000 0.491 114 D N 0.591 120.996 120.400 0.008 0.000 2.339 114 D HA 0.040 4.685 4.640 0.008 0.000 0.217 114 D C 0.492 176.800 176.300 0.012 0.000 1.050 114 D CA -0.189 53.820 54.000 0.015 0.000 0.856 114 D CB -0.280 40.534 40.800 0.023 0.000 0.922 114 D HN 0.066 nan 8.370 nan 0.000 0.518 115 K N 1.043 121.441 120.400 -0.004 0.000 3.071 115 K HA -0.180 4.145 4.320 0.008 0.000 0.262 115 K C 0.247 176.848 176.600 0.002 0.000 0.977 115 K CA 1.119 57.399 56.287 -0.012 0.000 0.721 115 K CB -1.980 30.515 32.500 -0.008 0.000 1.293 115 K HN 0.643 nan 8.250 nan 0.000 0.475 116 D N -0.793 119.622 120.400 0.024 0.000 2.340 116 D HA 0.080 4.725 4.640 0.008 0.000 0.220 116 D C 1.196 177.500 176.300 0.007 0.000 1.039 116 D CA 0.905 54.944 54.000 0.065 0.000 0.866 116 D CB 0.125 41.006 40.800 0.136 0.000 0.913 116 D HN 0.435 nan 8.370 nan 0.000 0.523 117 G N -0.629 108.122 108.800 -0.081 0.000 2.176 117 G HA2 -0.254 3.710 3.960 0.008 0.000 0.253 117 G HA3 -0.254 3.710 3.960 0.008 0.000 0.253 117 G C -0.341 174.333 174.900 -0.376 0.000 0.979 117 G CA 0.298 45.259 45.100 -0.232 0.000 0.641 117 G HN 0.373 nan 8.290 nan 0.000 0.530 118 Y N -1.235 119.116 120.300 0.086 0.000 2.536 118 Y HA 0.636 5.188 4.550 0.004 0.000 0.347 118 Y C 0.227 176.084 175.900 -0.072 0.000 1.000 118 Y CA -1.181 56.979 58.100 0.100 0.000 1.051 118 Y CB 2.265 40.779 38.460 0.090 0.000 1.259 118 Y HN 0.058 nan 8.280 nan 0.000 0.468 119 V N 2.932 122.888 119.914 0.070 0.000 2.333 119 V HA 0.296 4.421 4.120 0.008 0.000 0.274 119 V C 0.004 176.226 176.094 0.214 0.000 1.028 119 V CA -0.734 61.546 62.300 -0.034 0.000 0.851 119 V CB 0.656 32.334 31.823 -0.242 0.000 1.000 119 V HN 0.895 nan 8.190 nan 0.000 0.456 120 S N 5.144 120.950 115.700 0.177 0.000 2.634 120 S HA 0.305 4.780 4.470 0.008 0.000 0.261 120 S C 0.998 175.652 174.600 0.089 0.000 1.271 120 S CA -0.393 57.905 58.200 0.163 0.000 0.985 120 S CB 1.036 64.271 63.200 0.058 0.000 0.968 120 S HN 0.516 nan 8.310 nan 0.000 0.568 121 L N 1.456 122.483 121.223 -0.328 0.000 1.994 121 L HA 0.164 4.509 4.340 0.008 0.000 0.208 121 L C -1.071 175.655 176.870 -0.239 0.000 1.071 121 L CA 1.707 56.074 54.840 -0.788 0.000 0.745 121 L CB -1.976 39.488 42.059 -0.993 0.000 0.892 121 L HN 0.526 nan 8.230 nan 0.000 0.431 122 P HA -0.191 nan 4.420 nan 0.000 0.216 122 P C 1.338 178.646 177.300 0.014 0.000 1.153 122 P CA 1.783 64.852 63.100 -0.052 0.000 0.858 122 P CB 0.001 31.678 31.700 -0.038 0.000 0.789 123 E N -1.868 118.365 120.200 0.055 0.000 2.051 123 E HA -0.179 4.175 4.350 0.008 0.000 0.192 123 E C 1.834 178.554 176.600 0.200 0.000 0.991 123 E CA 0.878 57.338 56.400 0.101 0.000 0.799 123 E CB -0.611 29.132 29.700 0.071 0.000 0.748 123 E HN 0.166 nan 8.360 nan 0.000 0.449 124 F N 1.941 121.951 119.950 0.100 0.000 2.186 124 F HA -0.118 4.413 4.527 0.007 0.000 0.299 124 F C 2.199 178.110 175.800 0.185 0.000 1.090 124 F CA 1.380 59.498 58.000 0.198 0.000 1.307 124 F CB 0.029 39.242 39.000 0.356 0.000 1.019 124 F HN -0.207 nan 8.300 nan 0.000 0.489 125 K N 0.142 120.595 120.400 0.089 0.000 2.057 125 K HA -0.151 4.174 4.320 0.008 0.000 0.207 125 K C 2.254 178.808 176.600 -0.077 0.000 1.049 125 K CA 1.213 57.474 56.287 -0.042 0.000 0.931 125 K CB -0.398 32.082 32.500 -0.034 0.000 0.714 125 K HN 0.263 nan 8.250 nan 0.000 0.440 126 A N 0.975 123.783 122.820 -0.020 0.000 1.883 126 A HA -0.193 4.132 4.320 0.008 0.000 0.217 126 A C 2.010 179.572 177.584 -0.038 0.000 1.186 126 A CA 1.564 53.586 52.037 -0.026 0.000 0.624 126 A CB -0.895 18.111 19.000 0.011 0.000 0.822 126 A HN 0.544 nan 8.150 nan 0.000 0.444 127 F N 0.653 120.529 119.950 -0.123 0.000 2.069 127 F HA -0.163 4.369 4.527 0.009 0.000 0.298 127 F C 1.929 177.599 175.800 -0.218 0.000 1.113 127 F CA 1.895 59.812 58.000 -0.138 0.000 1.214 127 F CB -0.428 38.508 39.000 -0.107 0.000 0.978 127 F HN 0.141 nan 8.300 nan 0.000 0.474 128 L N -0.150 120.757 121.223 -0.526 0.000 2.083 128 L HA -0.236 4.109 4.340 0.008 0.000 0.209 128 L C 2.466 179.077 176.870 -0.432 0.000 1.083 128 L CA 1.607 56.082 54.840 -0.610 0.000 0.752 128 L CB -0.779 40.991 42.059 -0.482 0.000 0.899 128 L HN 0.280 nan 8.230 nan 0.000 0.433 129 Q N -0.731 118.889 119.800 -0.300 0.000 2.311 129 Q HA -0.044 4.301 4.340 0.008 0.000 0.203 129 Q C 2.380 178.244 176.000 -0.226 0.000 0.954 129 Q CA 0.910 56.584 55.803 -0.215 0.000 0.885 129 Q CB -0.023 28.629 28.738 -0.143 0.000 0.963 129 Q HN 0.522 nan 8.270 nan 0.000 0.471 130 A N 0.833 123.488 122.820 -0.276 0.000 1.877 130 A HA -0.146 4.179 4.320 0.008 0.000 0.216 130 A C 2.244 179.643 177.584 -0.310 0.000 1.186 130 A CA 1.777 53.653 52.037 -0.270 0.000 0.620 130 A CB -0.702 18.135 19.000 -0.271 0.000 0.822 130 A HN 0.319 nan 8.150 nan 0.000 0.443 131 V N -3.549 116.097 119.914 -0.447 0.000 3.129 131 V HA 0.408 4.533 4.120 0.008 0.000 0.259 131 V C 1.153 177.086 176.094 -0.268 0.000 1.116 131 V CA 0.956 63.027 62.300 -0.382 0.000 1.127 131 V CB -0.493 31.034 31.823 -0.493 0.000 0.742 131 V HN 0.629 nan 8.190 nan 0.000 0.474 132 G N 0.803 109.451 108.800 -0.253 0.000 4.040 132 G HA2 0.544 4.509 3.960 0.008 0.000 0.328 132 G HA3 0.544 4.509 3.960 0.008 0.000 0.328 132 G C -2.025 172.790 174.900 -0.142 0.000 1.503 132 G CA -0.655 44.344 45.100 -0.169 0.000 0.909 132 G HN 0.307 nan 8.290 nan 0.000 0.495 133 P HA -0.075 nan 4.420 nan 0.000 0.222 133 P C 1.448 178.702 177.300 -0.078 0.000 1.147 133 P CA 0.972 64.010 63.100 -0.102 0.000 0.790 133 P CB 0.354 31.999 31.700 -0.091 0.000 0.780 134 D N -1.198 119.161 120.400 -0.069 0.000 2.347 134 D HA -0.059 4.586 4.640 0.008 0.000 0.215 134 D C 0.721 176.994 176.300 -0.045 0.000 0.976 134 D CA 0.136 54.105 54.000 -0.051 0.000 0.884 134 D CB -0.417 40.357 40.800 -0.044 0.000 0.915 134 D HN 0.168 nan 8.370 nan 0.000 0.526 135 L N 2.733 123.921 121.223 -0.058 0.000 2.360 135 L HA 0.151 4.496 4.340 0.008 0.000 0.276 135 L C 0.566 177.411 176.870 -0.041 0.000 1.121 135 L CA -0.143 54.669 54.840 -0.047 0.000 0.845 135 L CB 1.042 43.061 42.059 -0.066 0.000 1.143 135 L HN -0.025 nan 8.230 nan 0.000 0.452 136 T N 0.062 114.602 114.554 -0.023 0.000 2.860 136 T HA 0.125 4.480 4.350 0.008 0.000 0.299 136 T C 0.867 175.557 174.700 -0.016 0.000 1.045 136 T CA -0.462 61.627 62.100 -0.018 0.000 1.071 136 T CB 0.619 69.482 68.868 -0.007 0.000 0.985 136 T HN 0.635 nan 8.240 nan 0.000 0.537 137 D N 0.499 120.889 120.400 -0.017 0.000 2.116 137 D HA -0.129 4.516 4.640 0.008 0.000 0.193 137 D C 1.722 178.025 176.300 0.005 0.000 0.998 137 D CA 1.506 55.498 54.000 -0.014 0.000 0.836 137 D CB -0.408 40.382 40.800 -0.017 0.000 0.951 137 D HN 0.811 nan 8.370 nan 0.000 0.449 138 D N 0.601 121.007 120.400 0.010 0.000 2.123 138 D HA -0.146 4.499 4.640 0.008 0.000 0.196 138 D C 1.670 177.995 176.300 0.041 0.000 0.992 138 D CA 1.174 55.188 54.000 0.024 0.000 0.833 138 D CB 0.046 40.857 40.800 0.019 0.000 0.954 138 D HN 0.115 nan 8.370 nan 0.000 0.455 139 K N -0.127 120.293 120.400 0.033 0.000 2.148 139 K HA 0.037 4.362 4.320 0.008 0.000 0.204 139 K C 2.175 178.817 176.600 0.070 0.000 1.050 139 K CA 0.922 57.237 56.287 0.047 0.000 0.942 139 K CB -0.066 32.453 32.500 0.032 0.000 0.724 139 K HN 0.114 nan 8.250 nan 0.000 0.446 140 A N 1.340 124.190 122.820 0.049 0.000 1.930 140 A HA -0.122 4.203 4.320 0.008 0.000 0.217 140 A C 2.072 179.758 177.584 0.170 0.000 1.175 140 A CA 1.185 53.262 52.037 0.066 0.000 0.627 140 A CB -0.475 18.524 19.000 -0.002 0.000 0.815 140 A HN 0.153 nan 8.150 nan 0.000 0.443 141 I N -0.528 120.120 120.570 0.130 0.000 2.252 141 I HA -0.202 3.973 4.170 0.008 0.000 0.245 141 I C 2.545 178.801 176.117 0.232 0.000 1.102 141 I CA 1.640 63.043 61.300 0.172 0.000 1.385 141 I CB -0.459 37.594 38.000 0.088 0.000 1.064 141 I HN 0.228 nan 8.210 nan 0.000 0.414 142 T N -0.106 114.546 114.554 0.162 0.000 2.720 142 T HA -0.204 4.151 4.350 0.008 0.000 0.268 142 T C 2.043 176.849 174.700 0.176 0.000 1.037 142 T CA 1.567 63.752 62.100 0.141 0.000 1.144 142 T CB -0.437 68.488 68.868 0.095 0.000 0.864 142 T HN 0.421 nan 8.240 nan 0.000 0.444 143 C N 0.765 120.206 119.300 0.234 0.000 2.432 143 C HA -0.002 4.463 4.460 0.008 0.000 0.277 143 C C 2.318 177.548 174.990 0.401 0.000 1.249 143 C CA 0.046 59.254 59.018 0.316 0.000 1.725 143 C CB -1.418 26.540 27.740 0.362 0.000 2.028 143 C HN 0.614 nan 8.230 nan 0.000 0.477 144 F N 2.773 122.932 119.950 0.348 0.000 2.095 144 F HA -0.152 4.378 4.527 0.006 0.000 0.298 144 F C 2.159 177.998 175.800 0.065 0.000 1.104 144 F CA 1.928 60.062 58.000 0.223 0.000 1.232 144 F CB -0.532 38.633 39.000 0.274 0.000 0.987 144 F HN 0.198 nan 8.300 nan 0.000 0.475 145 N N -0.153 118.652 118.700 0.176 0.000 2.223 145 N HA -0.136 4.609 4.740 0.008 0.000 0.185 145 N C 1.785 177.225 175.510 -0.116 0.000 1.016 145 N CA 1.755 54.815 53.050 0.018 0.000 0.863 145 N CB -0.849 37.702 38.487 0.107 0.000 0.983 145 N HN 0.332 nan 8.380 nan 0.000 0.429 146 T N 1.171 115.679 114.554 -0.076 0.000 2.777 146 T HA -0.029 4.326 4.350 0.008 0.000 0.266 146 T C 1.911 176.459 174.700 -0.253 0.000 1.040 146 T CA 0.636 62.648 62.100 -0.147 0.000 1.141 146 T CB -0.137 68.707 68.868 -0.039 0.000 0.868 146 T HN 0.039 nan 8.240 nan 0.000 0.444 147 L N 1.086 122.196 121.223 -0.188 0.000 2.217 147 L HA 0.082 4.427 4.340 0.008 0.000 0.211 147 L C 1.139 177.975 176.870 -0.056 0.000 1.107 147 L CA 0.993 55.769 54.840 -0.106 0.000 0.783 147 L CB -0.380 41.520 42.059 -0.264 0.000 0.919 147 L HN 0.116 nan 8.230 nan 0.000 0.442 148 D N -0.922 119.299 120.400 -0.299 0.000 2.608 148 D HA -0.029 4.616 4.640 0.008 0.000 0.224 148 D C 1.332 177.609 176.300 -0.038 0.000 1.123 148 D CA 0.023 53.883 54.000 -0.234 0.000 1.030 148 D CB -0.153 40.366 40.800 -0.467 0.000 1.093 148 D HN 0.017 nan 8.370 nan 0.000 0.497 149 F N 1.522 121.407 119.950 -0.109 0.000 2.120 149 F HA -0.229 4.303 4.527 0.008 0.000 0.300 149 F C 2.200 177.976 175.800 -0.041 0.000 1.095 149 F CA 1.362 59.327 58.000 -0.059 0.000 1.249 149 F CB -0.433 38.542 39.000 -0.041 0.000 0.995 149 F HN 0.381 nan 8.300 nan 0.000 0.480 150 N N -0.522 118.273 118.700 0.159 0.000 2.336 150 N HA -0.090 4.655 4.740 0.008 0.000 0.189 150 N C -0.010 175.527 175.510 0.045 0.000 1.113 150 N CA 0.310 53.410 53.050 0.084 0.000 0.858 150 N CB -0.307 38.220 38.487 0.067 0.000 0.970 150 N HN -0.039 nan 8.380 nan 0.000 0.471 151 K N 0.563 120.980 120.400 0.028 0.000 3.035 151 K HA -0.177 4.148 4.320 0.008 0.000 0.262 151 K C -0.027 176.599 176.600 0.043 0.000 1.024 151 K CA 0.921 57.224 56.287 0.027 0.000 0.748 151 K CB -2.342 30.173 32.500 0.024 0.000 1.247 151 K HN 0.759 nan 8.250 nan 0.000 0.482 152 N N -0.519 118.205 118.700 0.039 0.000 2.322 152 N HA 0.062 4.807 4.740 0.008 0.000 0.194 152 N C 1.078 176.626 175.510 0.063 0.000 1.126 152 N CA 0.953 54.024 53.050 0.034 0.000 0.845 152 N CB 0.417 38.907 38.487 0.006 0.000 0.976 152 N HN 0.411 nan 8.380 nan 0.000 0.475 153 G N -0.115 108.768 108.800 0.138 0.000 2.179 153 G HA2 -0.273 3.692 3.960 0.008 0.000 0.260 153 G HA3 -0.273 3.692 3.960 0.008 0.000 0.260 153 G C -0.469 174.654 174.900 0.371 0.000 0.977 153 G CA 0.528 45.785 45.100 0.262 0.000 0.641 153 G HN 0.700 nan 8.290 nan 0.000 0.533 154 Q N -0.775 119.166 119.800 0.235 0.000 2.421 154 Q HA 0.760 5.105 4.340 0.008 0.000 0.280 154 Q C -0.679 175.377 176.000 0.092 0.000 1.085 154 Q CA -1.301 54.653 55.803 0.251 0.000 0.807 154 Q CB 1.967 30.757 28.738 0.087 0.000 1.405 154 Q HN 0.258 nan 8.270 nan 0.000 0.419 155 I N 2.507 123.144 120.570 0.111 0.000 2.297 155 I HA 0.194 4.369 4.170 0.008 0.000 0.291 155 I C 0.148 176.447 176.117 0.304 0.000 1.033 155 I CA -0.295 61.040 61.300 0.058 0.000 1.253 155 I CB 1.181 39.144 38.000 -0.063 0.000 1.396 155 I HN 0.719 nan 8.210 nan 0.000 0.476 156 S N 5.757 121.624 115.700 0.278 0.000 2.669 156 S HA 0.365 4.840 4.470 0.008 0.000 0.270 156 S C 1.109 175.776 174.600 0.111 0.000 1.225 156 S CA -0.744 57.653 58.200 0.328 0.000 0.991 156 S CB 1.597 64.950 63.200 0.255 0.000 0.987 156 S HN 0.666 nan 8.310 nan 0.000 0.552 157 R N 0.989 121.359 120.500 -0.217 0.000 2.105 157 R HA -0.150 4.195 4.340 0.008 0.000 0.239 157 R C 1.800 177.965 176.300 -0.224 0.000 1.135 157 R CA 2.071 57.805 56.100 -0.611 0.000 0.967 157 R CB -0.628 29.270 30.300 -0.671 0.000 0.861 157 R HN 0.925 nan 8.270 nan 0.000 0.442 158 D N -0.026 120.295 120.400 -0.131 0.000 2.097 158 D HA -0.221 4.424 4.640 0.008 0.000 0.195 158 D C 1.263 177.475 176.300 -0.146 0.000 0.989 158 D CA 1.331 55.259 54.000 -0.120 0.000 0.827 158 D CB -0.458 40.275 40.800 -0.113 0.000 0.966 158 D HN 0.398 nan 8.370 nan 0.000 0.456 159 E N -0.218 119.915 120.200 -0.111 0.000 2.051 159 E HA -0.143 4.212 4.350 0.008 0.000 0.192 159 E C 2.028 178.636 176.600 0.014 0.000 0.991 159 E CA 0.753 57.069 56.400 -0.139 0.000 0.799 159 E CB -0.362 29.358 29.700 0.034 0.000 0.748 159 E HN 0.261 nan 8.360 nan 0.000 0.449 160 F N 1.486 121.417 119.950 -0.032 0.000 2.126 160 F HA -0.190 4.344 4.527 0.012 0.000 0.299 160 F C 2.146 177.954 175.800 0.013 0.000 1.096 160 F CA 1.210 59.246 58.000 0.059 0.000 1.255 160 F CB -0.115 38.967 39.000 0.138 0.000 0.997 160 F HN -0.033 nan 8.300 nan 0.000 0.479 161 L N -0.040 121.235 121.223 0.087 0.000 2.017 161 L HA -0.145 4.200 4.340 0.008 0.000 0.208 161 L C 2.441 179.256 176.870 -0.092 0.000 1.073 161 L CA 1.777 56.616 54.840 -0.001 0.000 0.745 161 L CB -0.585 41.466 42.059 -0.013 0.000 0.894 161 L HN 0.181 nan 8.230 nan 0.000 0.432 162 V N -3.759 116.073 119.914 -0.136 0.000 2.490 162 V HA -0.207 3.918 4.120 0.008 0.000 0.250 162 V C 2.260 178.291 176.094 -0.105 0.000 1.061 162 V CA 2.141 64.356 62.300 -0.142 0.000 1.064 162 V CB -1.472 30.197 31.823 -0.256 0.000 0.670 162 V HN 0.493 nan 8.190 nan 0.000 0.461 163 T N 0.713 115.194 114.554 -0.123 0.000 2.708 163 T HA -0.117 4.238 4.350 0.008 0.000 0.266 163 T C 2.034 176.463 174.700 -0.451 0.000 1.037 163 T CA 1.871 63.880 62.100 -0.151 0.000 1.146 163 T CB -0.377 68.464 68.868 -0.044 0.000 0.865 163 T HN 0.367 nan 8.240 nan 0.000 0.435 164 V N 2.297 121.861 119.914 -0.583 0.000 2.332 164 V HA -0.231 3.894 4.120 0.008 0.000 0.248 164 V C 2.462 178.400 176.094 -0.259 0.000 1.055 164 V CA 2.068 63.998 62.300 -0.616 0.000 1.038 164 V CB -0.786 30.836 31.823 -0.335 0.000 0.651 164 V HN 0.520 nan 8.190 nan 0.000 0.450 165 N N 0.353 118.996 118.700 -0.095 0.000 2.069 165 N HA -0.231 4.514 4.740 0.008 0.000 0.191 165 N C 1.600 177.165 175.510 0.092 0.000 1.031 165 N CA 2.019 55.125 53.050 0.093 0.000 0.852 165 N CB -0.286 38.262 38.487 0.101 0.000 1.018 165 N HN 0.585 nan 8.380 nan 0.000 0.423 166 D N -1.289 119.117 120.400 0.010 0.000 2.144 166 D HA -0.149 4.496 4.640 0.008 0.000 0.200 166 D C 1.704 177.988 176.300 -0.026 0.000 0.978 166 D CA 0.731 54.753 54.000 0.036 0.000 0.833 166 D CB -0.290 40.540 40.800 0.050 0.000 0.961 166 D HN 0.330 nan 8.370 nan 0.000 0.470 167 F N 0.663 120.439 119.950 -0.289 0.000 2.095 167 F HA -0.079 4.453 4.527 0.009 0.000 0.298 167 F C 1.907 177.530 175.800 -0.296 0.000 1.104 167 F CA 1.367 59.161 58.000 -0.343 0.000 1.232 167 F CB -0.161 38.429 39.000 -0.683 0.000 0.987 167 F HN 0.001 nan 8.300 nan 0.000 0.475 168 L N -1.686 119.377 121.223 -0.267 0.000 2.156 168 L HA -0.153 4.191 4.340 0.008 0.000 0.208 168 L C 1.538 178.050 176.870 -0.597 0.000 1.095 168 L CA 1.014 55.519 54.840 -0.558 0.000 0.770 168 L CB -0.441 41.066 42.059 -0.918 0.000 0.914 168 L HN 0.131 nan 8.230 nan 0.000 0.439 169 F N -1.065 118.938 119.950 0.088 0.000 2.789 169 F HA 0.309 4.840 4.527 0.008 0.000 0.320 169 F C 1.610 177.462 175.800 0.087 0.000 1.079 169 F CA -0.766 57.284 58.000 0.083 0.000 1.205 169 F CB -0.583 38.434 39.000 0.028 0.000 1.046 169 F HN -0.165 nan 8.300 nan 0.000 0.586 170 G N 1.366 110.291 108.800 0.208 0.000 2.353 170 G HA2 0.291 4.255 3.960 0.008 0.000 0.239 170 G HA3 0.291 4.255 3.960 0.008 0.000 0.239 170 G C 0.559 175.630 174.900 0.285 0.000 1.295 170 G CA -0.156 45.062 45.100 0.197 0.000 0.884 170 G HN 0.318 nan 8.290 nan 0.000 0.537 171 L N 0.905 122.268 121.223 0.233 0.000 2.766 171 L HA 0.319 4.664 4.340 0.008 0.000 0.242 171 L C 0.829 177.793 176.870 0.157 0.000 1.136 171 L CA 0.325 55.320 54.840 0.258 0.000 0.933 171 L CB 0.084 42.222 42.059 0.131 0.000 1.241 171 L HN 0.512 nan 8.230 nan 0.000 0.522 172 E N 0.049 120.227 120.200 -0.038 0.000 2.369 172 E HA 0.269 4.624 4.350 0.008 0.000 0.270 172 E C -0.753 175.465 176.600 -0.637 0.000 0.909 172 E CA -0.851 55.304 56.400 -0.407 0.000 0.775 172 E CB 1.898 31.485 29.700 -0.189 0.000 1.270 172 E HN -0.006 nan 8.360 nan 0.000 0.445 173 E N 1.807 121.501 120.200 -0.844 0.000 2.529 173 E HA 0.017 4.372 4.350 0.008 0.000 0.259 173 E C -0.256 176.269 176.600 -0.126 0.000 0.966 173 E CA 0.700 56.810 56.400 -0.483 0.000 0.937 173 E CB 0.554 30.073 29.700 -0.303 0.000 0.923 173 E HN 0.519 nan 8.360 nan 0.000 0.468 174 T N -1.743 112.831 114.554 0.033 0.000 2.896 174 T HA 0.528 4.883 4.350 0.008 0.000 0.297 174 T C 0.792 175.543 174.700 0.085 0.000 1.108 174 T CA -0.385 61.748 62.100 0.054 0.000 1.004 174 T CB 1.795 70.711 68.868 0.080 0.000 1.159 174 T HN 0.285 nan 8.240 nan 0.000 0.499 175 A N 1.078 123.929 122.820 0.051 0.000 1.972 175 A HA 0.101 4.426 4.320 0.008 0.000 0.219 175 A C 2.162 179.796 177.584 0.084 0.000 1.169 175 A CA 1.208 53.278 52.037 0.054 0.000 0.635 175 A CB -1.108 17.895 19.000 0.005 0.000 0.810 175 A HN 0.848 nan 8.150 nan 0.000 0.446 176 L N -0.753 120.516 121.223 0.076 0.000 1.990 176 L HA -0.261 4.084 4.340 0.008 0.000 0.213 176 L C 3.093 180.080 176.870 0.196 0.000 1.072 176 L CA 1.451 56.356 54.840 0.109 0.000 0.755 176 L CB -0.707 41.420 42.059 0.113 0.000 0.889 176 L HN 0.429 nan 8.230 nan 0.000 0.432 177 A N -0.502 122.457 122.820 0.232 0.000 2.019 177 A HA -0.193 4.132 4.320 0.008 0.000 0.219 177 A C 2.076 179.918 177.584 0.430 0.000 1.164 177 A CA 1.639 53.910 52.037 0.389 0.000 0.644 177 A CB -0.576 18.598 19.000 0.289 0.000 0.805 177 A HN 0.475 nan 8.150 nan 0.000 0.449 178 N N -0.197 118.679 118.700 0.293 0.000 2.354 178 N HA -0.008 4.737 4.740 0.008 0.000 0.179 178 N C 1.701 177.355 175.510 0.240 0.000 1.021 178 N CA 1.075 54.276 53.050 0.251 0.000 0.887 178 N CB -0.062 38.532 38.487 0.177 0.000 0.974 178 N HN 0.474 nan 8.380 nan 0.000 0.437 179 A N -0.264 122.702 122.820 0.243 0.000 2.132 179 A HA 0.028 4.353 4.320 0.008 0.000 0.213 179 A C 1.760 179.532 177.584 0.314 0.000 1.154 179 A CA 0.009 52.196 52.037 0.249 0.000 0.753 179 A CB -0.428 18.697 19.000 0.208 0.000 0.826 179 A HN 0.180 nan 8.150 nan 0.000 0.469 180 F N -0.575 119.422 119.950 0.078 0.000 2.102 180 F HA -0.151 4.381 4.527 0.008 0.000 0.298 180 F C 1.829 177.471 175.800 -0.262 0.000 1.105 180 F CA 1.763 59.682 58.000 -0.136 0.000 1.239 180 F CB -0.263 38.463 39.000 -0.457 0.000 0.991 180 F HN 0.352 nan 8.300 nan 0.000 0.474 181 Y N -1.175 119.161 120.300 0.059 0.000 2.481 181 Y HA 0.326 4.881 4.550 0.009 0.000 0.258 181 Y C 1.240 177.093 175.900 -0.079 0.000 1.103 181 Y CA -0.049 58.017 58.100 -0.056 0.000 1.287 181 Y CB 0.153 38.584 38.460 -0.049 0.000 1.108 181 Y HN -0.063 nan 8.280 nan 0.000 0.529 182 G N -0.461 108.401 108.800 0.104 0.000 2.448 182 G HA2 0.522 4.487 3.960 0.008 0.000 0.324 182 G HA3 0.522 4.487 3.960 0.008 0.000 0.324 182 G C -1.627 173.361 174.900 0.146 0.000 1.203 182 G CA -0.313 44.894 45.100 0.178 0.000 0.954 182 G HN 0.097 nan 8.290 nan 0.000 0.480 183 D N -0.406 120.098 120.400 0.174 0.000 3.030 183 D HA -0.136 4.509 4.640 0.008 0.000 0.187 183 D C 0.369 176.742 176.300 0.122 0.000 1.126 183 D CA -0.284 53.793 54.000 0.127 0.000 1.124 183 D CB -0.767 40.082 40.800 0.082 0.000 0.658 183 D HN 0.411 nan 8.370 nan 0.000 0.477 184 L N 0.000 121.304 121.223 0.135 0.000 2.949 184 L HA 0.000 4.345 4.340 0.008 0.000 0.249 184 L CA 0.000 54.910 54.840 0.116 0.000 0.813 184 L CB 0.000 42.129 42.059 0.117 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502