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 2wrt_1_B DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.308 177.300 0.013 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.712 31.700 0.020 0.000 0.726 3 A N 1.029 123.858 122.820 0.014 0.000 2.407 3 A HA 0.546 4.869 4.320 0.005 0.000 0.248 3 A C -0.104 177.407 177.584 -0.121 0.000 1.082 3 A CA -0.049 51.902 52.037 -0.144 0.000 0.785 3 A CB 0.045 18.914 19.000 -0.218 0.000 1.020 3 A HN 0.456 nan 8.150 nan 0.000 0.489 4 K N 0.959 121.235 120.400 -0.207 0.000 2.274 4 K HA 0.626 4.948 4.320 0.005 0.000 0.262 4 K C -1.292 175.276 176.600 -0.055 0.000 0.961 4 K CA -0.067 56.191 56.287 -0.048 0.000 0.833 4 K CB 1.541 34.067 32.500 0.043 0.000 1.102 4 K HN 0.521 nan 8.250 nan 0.000 0.436 5 L N 0.710 121.911 121.223 -0.036 0.000 2.283 5 L HA 0.822 5.164 4.340 0.005 0.000 0.259 5 L C 0.091 176.698 176.870 -0.438 0.000 1.027 5 L CA -0.659 54.060 54.840 -0.201 0.000 0.828 5 L CB 2.318 44.313 42.059 -0.107 0.000 1.380 5 L HN 0.713 nan 8.230 nan 0.000 0.425 6 G N -0.582 107.674 108.800 -0.906 0.000 2.733 6 G HA2 0.620 4.583 3.960 0.005 0.000 0.297 6 G HA3 0.620 4.583 3.960 0.005 0.000 0.297 6 G C -2.493 172.156 174.900 -0.419 0.000 1.422 6 G CA -0.249 44.407 45.100 -0.741 0.000 0.942 6 G HN 0.379 nan 8.290 nan 0.000 0.510 7 Y N -0.557 119.547 120.300 -0.327 0.000 2.779 7 Y HA 0.516 5.069 4.550 0.006 0.000 0.340 7 Y C -1.124 174.650 175.900 -0.209 0.000 1.252 7 Y CA -1.885 55.998 58.100 -0.361 0.000 1.072 7 Y CB 0.761 39.086 38.460 -0.225 0.000 1.343 7 Y HN 0.735 nan 8.280 nan 0.000 0.450 8 W N 3.159 124.130 121.300 -0.549 0.000 2.187 8 W HA 0.241 4.904 4.660 0.004 0.000 0.348 8 W C 0.662 177.110 176.519 -0.117 0.000 1.282 8 W CA -0.142 57.035 57.345 -0.279 0.000 1.271 8 W CB 0.438 29.564 29.460 -0.558 0.000 1.170 8 W HN 0.320 nan 8.180 nan 0.000 0.583 9 K N 4.042 124.654 120.400 0.354 0.000 3.000 9 K HA 0.128 4.450 4.320 0.005 0.000 0.265 9 K C -0.464 176.148 176.600 0.021 0.000 1.260 9 K CA 0.001 56.421 56.287 0.221 0.000 1.209 9 K CB -1.105 31.582 32.500 0.312 0.000 1.484 9 K HN 0.453 nan 8.250 nan 0.000 0.283 10 I N -3.574 116.926 120.570 -0.117 0.000 3.264 10 I HA 0.377 4.550 4.170 0.005 0.000 0.315 10 I C 0.771 176.834 176.117 -0.089 0.000 1.154 10 I CA -1.334 59.785 61.300 -0.302 0.000 0.962 10 I CB 1.638 39.276 38.000 -0.605 0.000 1.265 10 I HN -0.067 nan 8.210 nan 0.000 0.463 11 R N 1.693 122.084 120.500 -0.182 0.000 2.065 11 R HA 0.172 4.515 4.340 0.005 0.000 0.224 11 R C 1.441 177.757 176.300 0.025 0.000 1.161 11 R CA 1.371 57.409 56.100 -0.104 0.000 0.923 11 R CB -0.990 29.206 30.300 -0.174 0.000 0.822 11 R HN 1.044 nan 8.270 nan 0.000 0.437 12 G N 1.162 109.968 108.800 0.010 0.000 2.661 12 G HA2 -0.350 3.613 3.960 0.005 0.000 0.327 12 G HA3 -0.350 3.613 3.960 0.005 0.000 0.327 12 G C 0.733 175.652 174.900 0.032 0.000 1.320 12 G CA 0.754 45.920 45.100 0.110 0.000 0.997 12 G HN 0.331 nan 8.290 nan 0.000 0.543 13 L N 0.320 121.540 121.223 -0.006 0.000 2.492 13 L HA 0.189 4.531 4.340 0.005 0.000 0.223 13 L C 2.651 179.324 176.870 -0.329 0.000 1.132 13 L CA 1.409 56.167 54.840 -0.137 0.000 0.850 13 L CB -0.043 41.967 42.059 -0.081 0.000 0.966 13 L HN 0.580 nan 8.230 nan 0.000 0.454 14 Q N -0.539 118.906 119.800 -0.591 0.000 2.302 14 Q HA -0.092 4.251 4.340 0.005 0.000 0.202 14 Q C 2.191 178.036 176.000 -0.258 0.000 0.936 14 Q CA 0.709 56.165 55.803 -0.578 0.000 0.886 14 Q CB 0.176 28.351 28.738 -0.938 0.000 0.986 14 Q HN 0.239 nan 8.270 nan 0.000 0.487 15 Q N 0.416 120.129 119.800 -0.145 0.000 2.062 15 Q HA -0.141 4.202 4.340 0.005 0.000 0.209 15 Q C -0.732 175.252 176.000 -0.028 0.000 0.996 15 Q CA 2.302 58.081 55.803 -0.040 0.000 0.859 15 Q CB -1.552 27.199 28.738 0.022 0.000 0.920 15 Q HN 0.385 nan 8.270 nan 0.000 0.415 16 P HA -0.140 nan 4.420 nan 0.000 0.216 16 P C 1.730 178.986 177.300 -0.073 0.000 1.150 16 P CA 1.472 64.594 63.100 0.037 0.000 0.837 16 P CB -0.282 31.476 31.700 0.096 0.000 0.786 17 V N -0.502 119.339 119.914 -0.122 0.000 2.358 17 V HA -0.227 3.895 4.120 0.005 0.000 0.246 17 V C 2.320 178.232 176.094 -0.303 0.000 1.047 17 V CA 1.801 63.990 62.300 -0.185 0.000 1.035 17 V CB -0.958 30.759 31.823 -0.177 0.000 0.658 17 V HN -0.129 nan 8.190 nan 0.000 0.452 18 R N -0.616 119.708 120.500 -0.293 0.000 2.094 18 R HA -0.118 4.225 4.340 0.005 0.000 0.239 18 R C 2.202 178.226 176.300 -0.461 0.000 1.137 18 R CA 2.333 58.219 56.100 -0.356 0.000 0.943 18 R CB -0.807 29.432 30.300 -0.103 0.000 0.850 18 R HN 0.477 nan 8.270 nan 0.000 0.433 19 L N 0.211 121.198 121.223 -0.393 0.000 2.012 19 L HA -0.176 4.166 4.340 0.005 0.000 0.210 19 L C 2.175 178.469 176.870 -0.960 0.000 1.073 19 L CA 1.456 55.912 54.840 -0.640 0.000 0.748 19 L CB -1.146 40.534 42.059 -0.632 0.000 0.891 19 L HN 0.239 nan 8.230 nan 0.000 0.431 20 L N -0.918 119.828 121.223 -0.795 0.000 2.012 20 L HA -0.213 4.129 4.340 0.005 0.000 0.210 20 L C 2.432 179.137 176.870 -0.276 0.000 1.073 20 L CA 1.682 56.249 54.840 -0.456 0.000 0.748 20 L CB -0.532 41.458 42.059 -0.116 0.000 0.891 20 L HN 0.165 nan 8.230 nan 0.000 0.431 21 L N -0.756 120.269 121.223 -0.330 0.000 2.017 21 L HA -0.197 4.145 4.340 0.005 0.000 0.208 21 L C 2.677 179.436 176.870 -0.185 0.000 1.073 21 L CA 1.256 55.931 54.840 -0.274 0.000 0.745 21 L CB -0.770 40.978 42.059 -0.518 0.000 0.894 21 L HN 0.303 nan 8.230 nan 0.000 0.432 22 E N -0.536 119.498 120.200 -0.277 0.000 2.077 22 E HA -0.274 4.079 4.350 0.005 0.000 0.193 22 E C 2.016 178.532 176.600 -0.140 0.000 0.989 22 E CA 1.490 57.750 56.400 -0.234 0.000 0.800 22 E CB -0.475 28.907 29.700 -0.530 0.000 0.746 22 E HN 0.500 nan 8.360 nan 0.000 0.452 23 Y N 1.221 121.352 120.300 -0.282 0.000 2.165 23 Y HA -0.146 4.405 4.550 0.003 0.000 0.286 23 Y C 2.078 177.913 175.900 -0.108 0.000 1.155 23 Y CA 1.381 59.392 58.100 -0.149 0.000 1.164 23 Y CB -0.236 38.187 38.460 -0.063 0.000 0.978 23 Y HN -0.065 nan 8.280 nan 0.000 0.513 24 L N -0.320 120.789 121.223 -0.190 0.000 2.599 24 L HA 0.156 4.499 4.340 0.005 0.000 0.230 24 L C 1.700 178.459 176.870 -0.186 0.000 1.141 24 L CA 0.631 55.294 54.840 -0.295 0.000 0.877 24 L CB -0.745 41.088 42.059 -0.376 0.000 1.009 24 L HN 0.501 nan 8.230 nan 0.000 0.447 25 G N 0.851 109.572 108.800 -0.132 0.000 2.203 25 G HA2 -0.334 3.629 3.960 0.005 0.000 0.263 25 G HA3 -0.334 3.629 3.960 0.005 0.000 0.263 25 G C 0.152 175.055 174.900 0.005 0.000 1.012 25 G CA 0.331 45.396 45.100 -0.059 0.000 0.749 25 G HN 0.414 nan 8.290 nan 0.000 0.512 26 E N 0.064 120.281 120.200 0.027 0.000 2.373 26 E HA 0.496 4.849 4.350 0.005 0.000 0.267 26 E C 0.458 177.156 176.600 0.164 0.000 1.032 26 E CA -0.262 56.195 56.400 0.094 0.000 0.889 26 E CB 0.404 30.159 29.700 0.093 0.000 0.984 26 E HN 0.409 nan 8.360 nan 0.000 0.425 27 E N 2.376 122.659 120.200 0.139 0.000 2.259 27 E HA 0.288 4.641 4.350 0.005 0.000 0.281 27 E C -1.359 175.359 176.600 0.195 0.000 1.027 27 E CA -0.311 56.155 56.400 0.111 0.000 0.838 27 E CB 0.477 30.205 29.700 0.046 0.000 1.066 27 E HN 0.434 nan 8.360 nan 0.000 0.401 28 Y N 0.778 121.070 120.300 -0.014 0.000 2.609 28 Y HA 0.607 5.160 4.550 0.005 0.000 0.336 28 Y C -1.220 174.667 175.900 -0.021 0.000 1.129 28 Y CA -1.211 56.876 58.100 -0.022 0.000 1.040 28 Y CB 1.322 39.769 38.460 -0.022 0.000 1.310 28 Y HN 0.158 nan 8.280 nan 0.000 0.460 29 E N 1.834 122.047 120.200 0.022 0.000 2.248 29 E HA 0.292 4.644 4.350 0.005 0.000 0.267 29 E C -1.655 175.000 176.600 0.093 0.000 0.877 29 E CA -0.763 55.616 56.400 -0.035 0.000 0.759 29 E CB 2.629 32.314 29.700 -0.025 0.000 1.182 29 E HN 0.814 nan 8.360 nan 0.000 0.418 30 E N 1.813 122.060 120.200 0.079 0.000 2.187 30 E HA 0.214 4.566 4.350 0.005 0.000 0.268 30 E C -1.182 175.426 176.600 0.013 0.000 0.896 30 E CA -0.705 55.744 56.400 0.082 0.000 0.766 30 E CB 1.088 30.874 29.700 0.143 0.000 1.142 30 E HN 0.454 nan 8.360 nan 0.000 0.408 31 H N 4.476 123.485 119.070 -0.101 0.000 2.668 31 H HA 0.314 4.873 4.556 0.004 0.000 0.303 31 H C -0.949 174.209 175.328 -0.284 0.000 1.074 31 H CA -0.253 55.682 56.048 -0.187 0.000 1.406 31 H CB 0.406 30.057 29.762 -0.185 0.000 1.442 31 H HN 0.351 nan 8.280 nan 0.000 0.482 32 L N 6.644 127.557 121.223 -0.516 0.000 2.280 32 L HA 0.233 4.575 4.340 0.005 0.000 0.287 32 L C -0.804 175.873 176.870 -0.322 0.000 1.023 32 L CA -0.773 53.907 54.840 -0.268 0.000 0.819 32 L CB 0.646 42.639 42.059 -0.110 0.000 1.212 32 L HN 0.691 nan 8.230 nan 0.000 0.420 33 Y N 2.083 122.395 120.300 0.019 0.000 2.452 33 Y HA 0.363 4.915 4.550 0.004 0.000 0.348 33 Y C 1.188 177.302 175.900 0.356 0.000 0.985 33 Y CA -0.217 57.964 58.100 0.135 0.000 1.214 33 Y CB 0.972 39.383 38.460 -0.081 0.000 1.136 33 Y HN 0.644 nan 8.280 nan 0.000 0.523 34 G N 2.479 111.478 108.800 0.330 0.000 2.653 34 G HA2 0.034 3.997 3.960 0.005 0.000 0.265 34 G HA3 0.034 3.997 3.960 0.005 0.000 0.265 34 G C 0.949 175.794 174.900 -0.092 0.000 1.237 34 G CA -0.586 44.622 45.100 0.180 0.000 0.946 34 G HN 0.791 nan 8.290 nan 0.000 0.522 35 R N -0.974 119.039 120.500 -0.812 0.000 2.127 35 R HA -0.077 4.266 4.340 0.005 0.000 0.238 35 R C 0.406 176.409 176.300 -0.495 0.000 1.134 35 R CA 1.539 56.827 56.100 -1.353 0.000 0.975 35 R CB 0.073 29.415 30.300 -1.597 0.000 0.865 35 R HN 0.473 nan 8.270 nan 0.000 0.447 36 D N -0.169 120.085 120.400 -0.244 0.000 2.559 36 D HA 0.046 4.689 4.640 0.005 0.000 0.234 36 D C -0.404 175.927 176.300 0.052 0.000 1.226 36 D CA 0.116 54.062 54.000 -0.091 0.000 0.830 36 D CB 0.790 41.532 40.800 -0.098 0.000 1.028 36 D HN 0.137 nan 8.370 nan 0.000 0.492 37 D N 0.050 120.553 120.400 0.172 0.000 2.431 37 D HA 0.018 4.661 4.640 0.005 0.000 0.213 37 D C 1.914 178.464 176.300 0.417 0.000 1.130 37 D CA -0.141 54.049 54.000 0.318 0.000 0.834 37 D CB 0.712 41.773 40.800 0.436 0.000 0.985 37 D HN 0.133 nan 8.370 nan 0.000 0.504 38 R N 1.493 122.235 120.500 0.403 0.000 2.112 38 R HA -0.241 4.102 4.340 0.005 0.000 0.242 38 R C 1.814 178.309 176.300 0.326 0.000 1.137 38 R CA 1.728 58.114 56.100 0.476 0.000 0.944 38 R CB 0.024 30.492 30.300 0.279 0.000 0.857 38 R HN -0.122 nan 8.270 nan 0.000 0.435 39 E N 0.276 120.598 120.200 0.203 0.000 2.118 39 E HA -0.205 4.148 4.350 0.005 0.000 0.195 39 E C 1.789 178.467 176.600 0.129 0.000 0.992 39 E CA 1.703 58.182 56.400 0.132 0.000 0.804 39 E CB -0.008 29.749 29.700 0.094 0.000 0.741 39 E HN 0.331 nan 8.360 nan 0.000 0.458 40 K N -0.399 120.118 120.400 0.195 0.000 2.032 40 K HA -0.168 4.155 4.320 0.005 0.000 0.209 40 K C 2.044 178.774 176.600 0.216 0.000 1.048 40 K CA 1.667 58.090 56.287 0.227 0.000 0.927 40 K CB -0.539 32.166 32.500 0.343 0.000 0.712 40 K HN 0.384 nan 8.250 nan 0.000 0.441 41 W N 1.352 122.608 121.300 -0.073 0.000 2.338 41 W HA -0.231 4.432 4.660 0.005 0.000 0.304 41 W C 1.050 177.441 176.519 -0.212 0.000 1.212 41 W CA 1.063 58.165 57.345 -0.405 0.000 1.264 41 W CB -0.154 28.792 29.460 -0.857 0.000 1.142 41 W HN 0.058 nan 8.180 nan 0.000 0.512 42 L N 1.015 122.057 121.223 -0.301 0.000 2.353 42 L HA -0.106 4.237 4.340 0.005 0.000 0.220 42 L C 2.501 179.187 176.870 -0.307 0.000 1.133 42 L CA 1.380 55.976 54.840 -0.407 0.000 0.798 42 L CB -1.170 40.824 42.059 -0.108 0.000 0.922 42 L HN 0.145 nan 8.230 nan 0.000 0.445 43 G N -1.675 107.006 108.800 -0.198 0.000 2.921 43 G HA2 -0.063 3.900 3.960 0.005 0.000 0.213 43 G HA3 -0.063 3.900 3.960 0.005 0.000 0.213 43 G C 0.841 175.654 174.900 -0.145 0.000 1.143 43 G CA -0.076 44.957 45.100 -0.111 0.000 0.764 43 G HN 0.230 nan 8.290 nan 0.000 0.542 44 D N 0.535 120.802 120.400 -0.221 0.000 2.216 44 D HA 0.041 4.684 4.640 0.005 0.000 0.208 44 D C 2.108 178.148 176.300 -0.435 0.000 0.960 44 D CA 0.362 54.249 54.000 -0.187 0.000 0.861 44 D CB -0.004 40.824 40.800 0.048 0.000 0.985 44 D HN 0.204 nan 8.370 nan 0.000 0.493 45 K N -0.061 119.752 120.400 -0.978 0.000 2.097 45 K HA -0.203 4.119 4.320 0.005 0.000 0.214 45 K C 0.922 176.971 176.600 -0.917 0.000 1.052 45 K CA 1.444 56.837 56.287 -1.488 0.000 0.932 45 K CB -0.167 31.105 32.500 -2.047 0.000 0.716 45 K HN 0.109 nan 8.250 nan 0.000 0.455 46 F N -0.508 119.237 119.950 -0.341 0.000 2.695 46 F HA 0.163 4.692 4.527 0.005 0.000 0.303 46 F C 0.389 176.095 175.800 -0.157 0.000 1.091 46 F CA 0.038 57.912 58.000 -0.210 0.000 1.300 46 F CB 0.348 39.243 39.000 -0.176 0.000 1.071 46 F HN 0.053 nan 8.300 nan 0.000 0.578 47 N N -0.715 117.950 118.700 -0.059 0.000 2.291 47 N HA 0.204 4.947 4.740 0.005 0.000 0.244 47 N C 0.957 176.416 175.510 -0.086 0.000 1.216 47 N CA 0.121 53.142 53.050 -0.049 0.000 0.879 47 N CB 0.217 38.681 38.487 -0.039 0.000 1.167 47 N HN 0.113 nan 8.380 nan 0.000 0.515 48 M N -0.562 118.961 119.600 -0.129 0.000 2.333 48 M HA 0.278 4.761 4.480 0.005 0.000 0.257 48 M C 0.788 177.026 176.300 -0.104 0.000 1.078 48 M CA 0.029 55.237 55.300 -0.152 0.000 1.005 48 M CB 0.818 33.244 32.600 -0.291 0.000 1.444 48 M HN 0.228 nan 8.290 nan 0.000 0.496 49 G N 1.442 110.203 108.800 -0.064 0.000 2.147 49 G HA2 -0.231 3.732 3.960 0.005 0.000 0.244 49 G HA3 -0.231 3.732 3.960 0.005 0.000 0.244 49 G C -0.143 174.741 174.900 -0.027 0.000 1.005 49 G CA -0.306 44.774 45.100 -0.033 0.000 0.713 49 G HN 0.395 nan 8.290 nan 0.000 0.515 50 L N 0.576 121.775 121.223 -0.040 0.000 2.360 50 L HA 0.282 4.625 4.340 0.005 0.000 0.276 50 L C 1.311 178.191 176.870 0.017 0.000 1.121 50 L CA -0.784 54.047 54.840 -0.014 0.000 0.845 50 L CB 0.627 42.670 42.059 -0.026 0.000 1.143 50 L HN 0.026 nan 8.230 nan 0.000 0.452 51 D N 2.618 123.033 120.400 0.025 0.000 2.117 51 D HA -0.059 4.584 4.640 0.005 0.000 0.198 51 D C 0.373 176.704 176.300 0.051 0.000 0.982 51 D CA 1.500 55.519 54.000 0.033 0.000 0.828 51 D CB 0.365 41.178 40.800 0.022 0.000 0.967 51 D HN 0.144 nan 8.370 nan 0.000 0.464 52 L N 1.433 122.689 121.223 0.055 0.000 2.470 52 L HA 0.337 4.680 4.340 0.005 0.000 0.253 52 L C -2.483 174.434 176.870 0.079 0.000 1.163 52 L CA -1.888 52.994 54.840 0.070 0.000 0.932 52 L CB 1.068 43.164 42.059 0.063 0.000 1.213 52 L HN -0.304 nan 8.230 nan 0.000 0.485 53 P HA 0.202 nan 4.420 nan 0.000 0.264 53 P C -0.097 177.296 177.300 0.155 0.000 1.193 53 P CA 0.544 63.657 63.100 0.021 0.000 0.763 53 P CB 0.812 32.338 31.700 -0.290 0.000 0.810 54 N N 2.137 121.039 118.700 0.337 0.000 3.348 54 N HA 0.380 5.123 4.740 0.005 0.000 0.233 54 N C -2.198 173.433 175.510 0.201 0.000 1.440 54 N CA -0.414 52.834 53.050 0.331 0.000 0.887 54 N CB 0.667 39.264 38.487 0.184 0.000 1.410 54 N HN -0.007 nan 8.380 nan 0.000 0.502 55 L N 2.499 123.709 121.223 -0.022 0.000 2.341 55 L HA 0.659 5.001 4.340 0.005 0.000 0.278 55 L C -1.981 174.953 176.870 0.107 0.000 1.005 55 L CA -1.693 53.023 54.840 -0.207 0.000 0.818 55 L CB 1.337 42.947 42.059 -0.749 0.000 1.259 55 L HN 0.466 nan 8.230 nan 0.000 0.418 56 P HA 0.322 nan 4.420 nan 0.000 0.276 56 P C -1.561 175.750 177.300 0.018 0.000 1.261 56 P CA -0.202 62.871 63.100 -0.043 0.000 0.800 56 P CB 0.923 32.483 31.700 -0.234 0.000 1.066 57 Y N -1.516 118.791 120.300 0.012 0.000 2.602 57 Y HA 0.721 5.273 4.550 0.004 0.000 0.342 57 Y C -1.564 174.415 175.900 0.131 0.000 1.029 57 Y CA -1.787 56.359 58.100 0.076 0.000 1.080 57 Y CB 1.292 39.809 38.460 0.095 0.000 1.284 57 Y HN 0.415 nan 8.280 nan 0.000 0.485 58 Y N 2.640 123.099 120.300 0.264 0.000 2.386 58 Y HA 0.755 5.308 4.550 0.005 0.000 0.334 58 Y C -1.891 174.134 175.900 0.208 0.000 1.002 58 Y CA -1.318 56.890 58.100 0.179 0.000 1.068 58 Y CB 1.331 39.842 38.460 0.085 0.000 1.203 58 Y HN 0.718 nan 8.280 nan 0.000 0.443 59 I N 6.994 127.501 120.570 -0.104 0.000 2.478 59 I HA 0.351 4.523 4.170 0.005 0.000 0.287 59 I C -1.433 174.556 176.117 -0.214 0.000 1.042 59 I CA -0.569 60.703 61.300 -0.047 0.000 1.067 59 I CB 1.751 39.772 38.000 0.034 0.000 1.233 59 I HN 0.696 nan 8.210 nan 0.000 0.431 60 D N 3.025 123.387 120.400 -0.064 0.000 2.798 60 D HA 0.230 4.873 4.640 0.005 0.000 0.308 60 D C 0.180 176.516 176.300 0.060 0.000 1.187 60 D CA -0.519 53.477 54.000 -0.007 0.000 1.033 60 D CB 0.672 41.496 40.800 0.040 0.000 1.445 60 D HN 0.252 nan 8.370 nan 0.000 0.550 61 D N -0.653 119.787 120.400 0.067 0.000 2.218 61 D HA -0.116 4.527 4.640 0.005 0.000 0.204 61 D C 1.272 177.614 176.300 0.071 0.000 0.976 61 D CA 1.181 55.216 54.000 0.058 0.000 0.853 61 D CB 0.289 41.120 40.800 0.052 0.000 0.939 61 D HN 0.342 nan 8.370 nan 0.000 0.481 62 K N -1.290 119.177 120.400 0.112 0.000 2.308 62 K HA 0.103 4.426 4.320 0.005 0.000 0.197 62 K C -0.082 176.564 176.600 0.078 0.000 1.049 62 K CA 0.129 56.485 56.287 0.115 0.000 0.991 62 K CB 0.941 33.554 32.500 0.187 0.000 0.836 62 K HN -0.010 nan 8.250 nan 0.000 0.500 63 C N 0.241 119.593 119.300 0.086 0.000 3.171 63 C HA 0.445 4.908 4.460 0.005 0.000 0.336 63 C C -1.964 173.064 174.990 0.064 0.000 1.198 63 C CA -1.039 57.970 59.018 -0.015 0.000 1.319 63 C CB 1.320 28.873 27.740 -0.310 0.000 1.682 63 C HN 0.186 nan 8.230 nan 0.000 0.497 64 K N 3.716 124.126 120.400 0.017 0.000 2.463 64 K HA 0.784 5.107 4.320 0.005 0.000 0.255 64 K C -1.654 174.976 176.600 0.049 0.000 0.942 64 K CA -0.597 55.729 56.287 0.066 0.000 0.814 64 K CB 1.843 34.360 32.500 0.029 0.000 1.122 64 K HN 0.303 nan 8.250 nan 0.000 0.425 65 L N 1.848 123.147 121.223 0.127 0.000 2.445 65 L HA 0.472 4.814 4.340 0.005 0.000 0.262 65 L C -0.020 176.936 176.870 0.142 0.000 0.974 65 L CA -0.353 54.534 54.840 0.079 0.000 0.822 65 L CB 2.043 44.103 42.059 0.001 0.000 1.339 65 L HN 0.828 nan 8.230 nan 0.000 0.409 66 T N -0.548 114.063 114.554 0.095 0.000 2.883 66 T HA 0.783 5.136 4.350 0.005 0.000 0.284 66 T C -1.173 173.560 174.700 0.056 0.000 1.041 66 T CA -0.715 61.451 62.100 0.110 0.000 1.007 66 T CB 1.916 70.861 68.868 0.128 0.000 1.220 66 T HN 0.391 nan 8.240 nan 0.000 0.552 67 Q N 0.291 120.121 119.800 0.050 0.000 2.476 67 Q HA -0.123 4.220 4.340 0.005 0.000 0.256 67 Q C 1.169 177.167 176.000 -0.004 0.000 1.269 67 Q CA 0.688 56.507 55.803 0.025 0.000 0.627 67 Q CB -1.666 27.086 28.738 0.023 0.000 0.751 67 Q HN 1.213 nan 8.270 nan 0.000 0.317 68 S N -0.012 115.675 115.700 -0.022 0.000 2.374 68 S HA -0.205 4.268 4.470 0.005 0.000 0.227 68 S C 1.668 176.243 174.600 -0.042 0.000 1.037 68 S CA 1.888 60.051 58.200 -0.061 0.000 1.024 68 S CB -0.408 62.733 63.200 -0.099 0.000 0.861 68 S HN 0.905 nan 8.310 nan 0.000 0.456 69 V N 0.385 120.293 119.914 -0.009 0.000 2.548 69 V HA 0.232 4.355 4.120 0.005 0.000 0.249 69 V C 2.639 178.711 176.094 -0.037 0.000 1.055 69 V CA 1.221 63.525 62.300 0.006 0.000 1.065 69 V CB -1.495 30.364 31.823 0.060 0.000 0.681 69 V HN 0.545 nan 8.190 nan 0.000 0.462 70 A N 0.867 123.669 122.820 -0.030 0.000 1.933 70 A HA -0.066 4.257 4.320 0.005 0.000 0.218 70 A C 2.177 179.716 177.584 -0.075 0.000 1.175 70 A CA 2.206 54.216 52.037 -0.044 0.000 0.628 70 A CB -0.687 18.294 19.000 -0.032 0.000 0.814 70 A HN 0.619 nan 8.150 nan 0.000 0.444 71 I N -0.945 119.572 120.570 -0.089 0.000 2.142 71 I HA -0.307 3.865 4.170 0.005 0.000 0.240 71 I C 2.768 178.786 176.117 -0.165 0.000 1.078 71 I CA 1.637 62.848 61.300 -0.148 0.000 1.343 71 I CB -0.359 37.582 38.000 -0.099 0.000 1.046 71 I HN 0.324 nan 8.210 nan 0.000 0.405 72 M N -0.095 119.416 119.600 -0.148 0.000 2.108 72 M HA -0.240 4.243 4.480 0.005 0.000 0.261 72 M C 2.501 178.604 176.300 -0.328 0.000 1.066 72 M CA 1.891 57.073 55.300 -0.196 0.000 1.107 72 M CB -0.453 32.068 32.600 -0.131 0.000 1.356 72 M HN 0.135 nan 8.290 nan 0.000 0.406 73 R N -1.147 119.157 120.500 -0.326 0.000 2.092 73 R HA -0.171 4.172 4.340 0.005 0.000 0.231 73 R C 2.152 178.381 176.300 -0.118 0.000 1.119 73 R CA 1.603 57.525 56.100 -0.297 0.000 0.970 73 R CB -0.501 29.702 30.300 -0.162 0.000 0.864 73 R HN 0.467 nan 8.270 nan 0.000 0.440 74 Y N 1.318 121.488 120.300 -0.217 0.000 2.133 74 Y HA -0.207 4.347 4.550 0.005 0.000 0.287 74 Y C 2.086 177.895 175.900 -0.152 0.000 1.134 74 Y CA 1.489 59.474 58.100 -0.193 0.000 1.133 74 Y CB -0.079 38.209 38.460 -0.287 0.000 0.987 74 Y HN -0.104 nan 8.280 nan 0.000 0.502 75 I N 0.522 120.917 120.570 -0.292 0.000 2.163 75 I HA -0.365 3.808 4.170 0.005 0.000 0.243 75 I C 2.703 178.768 176.117 -0.087 0.000 1.085 75 I CA 1.390 62.546 61.300 -0.240 0.000 1.347 75 I CB -0.718 37.190 38.000 -0.153 0.000 1.044 75 I HN 0.354 nan 8.210 nan 0.000 0.408 76 A N -0.035 122.726 122.820 -0.098 0.000 1.933 76 A HA -0.260 4.063 4.320 0.005 0.000 0.218 76 A C 2.087 179.679 177.584 0.014 0.000 1.175 76 A CA 2.010 54.038 52.037 -0.015 0.000 0.628 76 A CB -0.597 18.379 19.000 -0.039 0.000 0.814 76 A HN 0.390 nan 8.150 nan 0.000 0.444 77 D N -0.244 120.124 120.400 -0.053 0.000 2.117 77 D HA -0.122 4.521 4.640 0.005 0.000 0.197 77 D C 1.827 178.088 176.300 -0.065 0.000 0.987 77 D CA 1.223 55.201 54.000 -0.036 0.000 0.829 77 D CB -0.152 40.637 40.800 -0.019 0.000 0.961 77 D HN 0.440 nan 8.370 nan 0.000 0.460 78 K N -0.768 119.539 120.400 -0.156 0.000 2.280 78 K HA -0.090 4.233 4.320 0.005 0.000 0.202 78 K C 1.461 177.927 176.600 -0.223 0.000 1.047 78 K CA 0.813 56.971 56.287 -0.214 0.000 0.942 78 K CB 0.028 32.328 32.500 -0.335 0.000 0.739 78 K HN 0.393 nan 8.250 nan 0.000 0.457 79 H N -1.148 117.875 119.070 -0.078 0.000 2.520 79 H HA 0.136 4.694 4.556 0.003 0.000 0.284 79 H C 0.614 175.936 175.328 -0.010 0.000 1.037 79 H CA 0.436 56.464 56.048 -0.034 0.000 1.168 79 H CB 0.868 30.621 29.762 -0.015 0.000 1.497 79 H HN 0.341 nan 8.280 nan 0.000 0.547 80 G N 1.949 110.786 108.800 0.062 0.000 2.273 80 G HA2 -0.307 3.656 3.960 0.005 0.000 0.280 80 G HA3 -0.307 3.656 3.960 0.005 0.000 0.280 80 G C 0.748 175.691 174.900 0.071 0.000 1.047 80 G CA 0.501 45.631 45.100 0.050 0.000 0.869 80 G HN 0.394 nan 8.290 nan 0.000 0.502 81 M N -0.847 118.805 119.600 0.087 0.000 2.383 81 M HA 0.388 4.871 4.480 0.005 0.000 0.247 81 M C 2.000 178.363 176.300 0.104 0.000 1.117 81 M CA 0.212 55.571 55.300 0.098 0.000 0.995 81 M CB 0.321 32.992 32.600 0.119 0.000 1.480 81 M HN 0.281 nan 8.290 nan 0.000 0.485 82 L N -0.090 121.186 121.223 0.087 0.000 2.554 82 L HA 0.361 4.703 4.340 0.005 0.000 0.225 82 L C 0.646 177.566 176.870 0.082 0.000 1.104 82 L CA -0.107 54.792 54.840 0.098 0.000 0.866 82 L CB 0.164 42.267 42.059 0.073 0.000 1.047 82 L HN 0.438 nan 8.230 nan 0.000 0.468 83 G N -1.135 107.704 108.800 0.065 0.000 2.528 83 G HA2 -0.123 3.839 3.960 0.005 0.000 0.681 83 G HA3 -0.123 3.839 3.960 0.005 0.000 0.681 83 G C -0.018 174.907 174.900 0.042 0.000 1.340 83 G CA -0.334 44.799 45.100 0.054 0.000 0.855 83 G HN -0.109 nan 8.290 nan 0.000 0.649 84 S N -0.703 115.018 115.700 0.036 0.000 2.517 84 S HA 0.369 4.842 4.470 0.005 0.000 0.214 84 S C 1.245 175.861 174.600 0.026 0.000 0.991 84 S CA 1.284 59.502 58.200 0.029 0.000 0.906 84 S CB 0.370 63.586 63.200 0.027 0.000 0.789 84 S HN 1.701 nan 8.310 nan 0.000 0.513 85 T N -1.334 113.236 114.554 0.027 0.000 2.901 85 T HA 0.474 4.827 4.350 0.005 0.000 0.293 85 T C -2.761 171.955 174.700 0.025 0.000 1.084 85 T CA -1.970 60.144 62.100 0.024 0.000 1.008 85 T CB 1.680 70.561 68.868 0.021 0.000 1.170 85 T HN -0.316 nan 8.240 nan 0.000 0.509 86 P HA -0.116 nan 4.420 nan 0.000 0.216 86 P C 1.517 178.830 177.300 0.023 0.000 1.150 86 P CA 1.095 64.208 63.100 0.022 0.000 0.837 86 P CB 0.115 31.826 31.700 0.017 0.000 0.786 87 E N 0.198 120.411 120.200 0.022 0.000 2.152 87 E HA -0.169 4.184 4.350 0.005 0.000 0.192 87 E C 1.841 178.459 176.600 0.030 0.000 0.983 87 E CA 1.095 57.509 56.400 0.022 0.000 0.818 87 E CB -0.992 28.719 29.700 0.019 0.000 0.758 87 E HN 0.375 nan 8.360 nan 0.000 0.467 88 E N 0.999 121.219 120.200 0.033 0.000 2.051 88 E HA -0.099 4.254 4.350 0.005 0.000 0.192 88 E C 2.316 178.946 176.600 0.049 0.000 0.991 88 E CA 0.834 57.259 56.400 0.042 0.000 0.799 88 E CB -0.001 29.723 29.700 0.040 0.000 0.748 88 E HN 0.191 nan 8.360 nan 0.000 0.449 89 R N 0.175 120.702 120.500 0.046 0.000 2.081 89 R HA -0.104 4.239 4.340 0.005 0.000 0.235 89 R C 2.351 178.681 176.300 0.050 0.000 1.131 89 R CA 1.070 57.202 56.100 0.053 0.000 0.960 89 R CB -0.279 30.049 30.300 0.046 0.000 0.856 89 R HN 0.100 nan 8.270 nan 0.000 0.436 90 A N 1.300 124.142 122.820 0.037 0.000 1.933 90 A HA -0.197 4.126 4.320 0.005 0.000 0.218 90 A C 2.145 179.745 177.584 0.026 0.000 1.175 90 A CA 1.400 53.454 52.037 0.028 0.000 0.628 90 A CB -0.472 18.539 19.000 0.019 0.000 0.814 90 A HN 0.259 nan 8.150 nan 0.000 0.444 91 R N -0.239 120.282 120.500 0.034 0.000 2.075 91 R HA -0.048 4.295 4.340 0.005 0.000 0.232 91 R C 1.875 178.203 176.300 0.045 0.000 1.126 91 R CA 1.665 57.787 56.100 0.037 0.000 0.963 91 R CB -0.383 29.954 30.300 0.062 0.000 0.858 91 R HN 0.520 nan 8.270 nan 0.000 0.435 92 I N 0.569 121.176 120.570 0.062 0.000 2.252 92 I HA -0.229 3.944 4.170 0.005 0.000 0.245 92 I C 2.233 178.388 176.117 0.064 0.000 1.102 92 I CA 1.155 62.496 61.300 0.067 0.000 1.385 92 I CB -0.169 37.885 38.000 0.089 0.000 1.064 92 I HN 0.177 nan 8.210 nan 0.000 0.414 93 S N 0.521 116.261 115.700 0.067 0.000 2.383 93 S HA -0.231 4.242 4.470 0.005 0.000 0.229 93 S C 1.985 176.604 174.600 0.032 0.000 1.030 93 S CA 1.633 59.871 58.200 0.063 0.000 1.002 93 S CB -0.302 62.929 63.200 0.051 0.000 0.829 93 S HN 0.450 nan 8.310 nan 0.000 0.467 94 M N 1.056 120.656 119.600 -0.001 0.000 2.099 94 M HA -0.089 4.393 4.480 0.005 0.000 0.262 94 M C 1.805 178.062 176.300 -0.072 0.000 1.067 94 M CA 1.688 56.958 55.300 -0.050 0.000 1.124 94 M CB -0.342 32.204 32.600 -0.090 0.000 1.353 94 M HN 0.241 nan 8.290 nan 0.000 0.410 95 I N 0.432 120.964 120.570 -0.064 0.000 2.208 95 I HA -0.307 3.865 4.170 0.005 0.000 0.245 95 I C 2.523 178.707 176.117 0.112 0.000 1.097 95 I CA 1.842 63.132 61.300 -0.016 0.000 1.363 95 I CB -0.782 37.260 38.000 0.069 0.000 1.051 95 I HN 0.495 nan 8.210 nan 0.000 0.413 96 E N 1.290 121.528 120.200 0.063 0.000 2.049 96 E HA -0.241 4.112 4.350 0.005 0.000 0.198 96 E C 2.311 178.968 176.600 0.096 0.000 1.007 96 E CA 1.690 58.137 56.400 0.079 0.000 0.809 96 E CB -0.324 29.445 29.700 0.115 0.000 0.749 96 E HN 0.517 nan 8.360 nan 0.000 0.450 97 G N 0.416 109.258 108.800 0.070 0.000 2.422 97 G HA2 -0.225 3.738 3.960 0.005 0.000 0.218 97 G HA3 -0.225 3.738 3.960 0.005 0.000 0.218 97 G C 1.656 176.605 174.900 0.082 0.000 1.146 97 G CA 0.941 46.077 45.100 0.061 0.000 0.769 97 G HN 0.434 nan 8.290 nan 0.000 0.547 98 A N 1.072 123.943 122.820 0.086 0.000 1.930 98 A HA 0.325 4.648 4.320 0.005 0.000 0.217 98 A C 2.777 180.602 177.584 0.402 0.000 1.175 98 A CA 2.051 54.178 52.037 0.151 0.000 0.627 98 A CB -0.636 18.321 19.000 -0.071 0.000 0.815 98 A HN 0.711 nan 8.150 nan 0.000 0.443 99 A N -0.987 122.055 122.820 0.370 0.000 1.902 99 A HA -0.098 4.224 4.320 0.005 0.000 0.217 99 A C 2.142 179.786 177.584 0.101 0.000 1.181 99 A CA 2.171 54.308 52.037 0.167 0.000 0.623 99 A CB -0.468 18.559 19.000 0.046 0.000 0.818 99 A HN 0.513 nan 8.150 nan 0.000 0.443 100 M N 0.319 119.984 119.600 0.108 0.000 2.117 100 M HA -0.122 4.360 4.480 0.005 0.000 0.262 100 M C 1.140 177.501 176.300 0.102 0.000 1.065 100 M CA 1.955 57.307 55.300 0.088 0.000 1.114 100 M CB -0.693 31.953 32.600 0.076 0.000 1.361 100 M HN 0.369 nan 8.290 nan 0.000 0.408 101 D N -0.117 120.356 120.400 0.122 0.000 2.123 101 D HA -0.175 4.467 4.640 0.005 0.000 0.196 101 D C 1.992 178.391 176.300 0.165 0.000 0.992 101 D CA 1.331 55.409 54.000 0.130 0.000 0.833 101 D CB -0.559 40.313 40.800 0.120 0.000 0.954 101 D HN 0.354 nan 8.370 nan 0.000 0.455 102 L N 0.683 122.019 121.223 0.188 0.000 2.017 102 L HA -0.130 4.213 4.340 0.005 0.000 0.208 102 L C 2.247 179.206 176.870 0.148 0.000 1.073 102 L CA 1.616 56.556 54.840 0.167 0.000 0.745 102 L CB -0.380 41.715 42.059 0.059 0.000 0.894 102 L HN -0.177 nan 8.230 nan 0.000 0.432 103 R N -1.033 119.529 120.500 0.105 0.000 2.075 103 R HA -0.099 4.244 4.340 0.005 0.000 0.232 103 R C 2.019 178.432 176.300 0.188 0.000 1.126 103 R CA 1.760 57.936 56.100 0.127 0.000 0.963 103 R CB -0.397 29.950 30.300 0.078 0.000 0.858 103 R HN 0.275 nan 8.270 nan 0.000 0.435 104 M N -0.695 118.991 119.600 0.143 0.000 2.319 104 M HA 0.120 4.603 4.480 0.005 0.000 0.265 104 M C 2.074 178.451 176.300 0.128 0.000 1.068 104 M CA 1.482 56.850 55.300 0.114 0.000 1.118 104 M CB -1.266 31.380 32.600 0.076 0.000 1.395 104 M HN 0.358 nan 8.290 nan 0.000 0.435 105 G N -0.915 107.999 108.800 0.190 0.000 2.432 105 G HA2 -0.251 3.711 3.960 0.005 0.000 0.219 105 G HA3 -0.251 3.711 3.960 0.005 0.000 0.219 105 G C 1.452 176.439 174.900 0.145 0.000 1.135 105 G CA 0.326 45.570 45.100 0.240 0.000 0.767 105 G HN 0.399 nan 8.290 nan 0.000 0.550 106 F N 0.914 120.879 119.950 0.025 0.000 2.234 106 F HA 0.071 4.601 4.527 0.005 0.000 0.296 106 F C 2.589 178.358 175.800 -0.052 0.000 1.089 106 F CA 0.625 58.562 58.000 -0.105 0.000 1.343 106 F CB -0.124 38.902 39.000 0.043 0.000 1.040 106 F HN -0.007 nan 8.300 nan 0.000 0.498 107 V N 2.508 122.446 119.914 0.040 0.000 2.233 107 V HA -0.339 3.784 4.120 0.005 0.000 0.247 107 V C 2.572 178.701 176.094 0.057 0.000 1.050 107 V CA 2.471 64.807 62.300 0.060 0.000 1.010 107 V CB -0.858 30.998 31.823 0.055 0.000 0.637 107 V HN 0.382 nan 8.190 nan 0.000 0.444 108 R N 0.031 120.529 120.500 -0.002 0.000 2.293 108 R HA -0.058 4.284 4.340 0.005 0.000 0.219 108 R C 1.983 178.268 176.300 -0.025 0.000 1.091 108 R CA 1.350 57.453 56.100 0.004 0.000 1.004 108 R CB -0.730 29.577 30.300 0.012 0.000 0.865 108 R HN 0.447 nan 8.270 nan 0.000 0.469 109 V N 0.237 120.055 119.914 -0.159 0.000 2.825 109 V HA -0.085 4.037 4.120 0.005 0.000 0.246 109 V C 1.858 177.919 176.094 -0.054 0.000 1.068 109 V CA 1.008 63.207 62.300 -0.167 0.000 1.088 109 V CB 0.099 31.631 31.823 -0.485 0.000 0.733 109 V HN 0.542 nan 8.190 nan 0.000 0.468 110 C N -0.385 118.764 119.300 -0.251 0.000 2.468 110 C HA 0.059 4.522 4.460 0.005 0.000 0.277 110 C C 1.998 176.781 174.990 -0.345 0.000 1.400 110 C CA 0.330 59.106 59.018 -0.403 0.000 1.770 110 C CB -1.180 26.183 27.740 -0.629 0.000 1.905 110 C HN 0.692 nan 8.230 nan 0.000 0.519 111 Y N 0.250 120.449 120.300 -0.169 0.000 2.524 111 Y HA 0.234 4.787 4.550 0.005 0.000 0.266 111 Y C 0.966 176.841 175.900 -0.042 0.000 1.180 111 Y CA -0.187 57.847 58.100 -0.109 0.000 1.244 111 Y CB -0.397 38.002 38.460 -0.101 0.000 1.125 111 Y HN 0.247 nan 8.280 nan 0.000 0.524 112 N N 1.527 120.293 118.700 0.110 0.000 2.497 112 N HA 0.014 4.757 4.740 0.005 0.000 0.268 112 N C -1.786 173.787 175.510 0.106 0.000 1.171 112 N CA -0.947 52.169 53.050 0.111 0.000 0.948 112 N CB 1.352 39.914 38.487 0.124 0.000 1.069 112 N HN 0.046 nan 8.380 nan 0.000 0.460 113 P HA -0.038 nan 4.420 nan 0.000 0.218 113 P C -0.303 177.045 177.300 0.080 0.000 1.149 113 P CA 1.411 64.551 63.100 0.067 0.000 0.817 113 P CB 0.368 32.098 31.700 0.050 0.000 0.785 114 K N -0.958 119.490 120.400 0.081 0.000 2.526 114 K HA 0.165 4.487 4.320 0.005 0.000 0.214 114 K C 0.266 176.917 176.600 0.085 0.000 1.088 114 K CA -0.424 55.906 56.287 0.070 0.000 1.058 114 K CB -0.297 32.224 32.500 0.035 0.000 1.653 114 K HN -0.017 nan 8.250 nan 0.000 0.521 115 F N 1.870 121.815 119.950 -0.009 0.000 2.128 115 F HA -0.066 4.464 4.527 0.004 0.000 0.295 115 F C 1.610 177.399 175.800 -0.018 0.000 1.100 115 F CA 1.427 59.412 58.000 -0.024 0.000 1.260 115 F CB 0.436 39.423 39.000 -0.023 0.000 1.009 115 F HN 0.267 nan 8.300 nan 0.000 0.476 116 E N 0.670 120.739 120.200 -0.218 0.000 2.515 116 E HA -0.115 4.238 4.350 0.005 0.000 0.201 116 E C 0.886 177.351 176.600 -0.226 0.000 1.071 116 E CA 0.738 56.956 56.400 -0.303 0.000 0.880 116 E CB -0.253 29.423 29.700 -0.040 0.000 0.828 116 E HN 0.686 nan 8.360 nan 0.000 0.540 117 E N -0.455 119.641 120.200 -0.173 0.000 2.660 117 E HA 0.086 4.439 4.350 0.005 0.000 0.216 117 E C 0.747 177.288 176.600 -0.099 0.000 0.986 117 E CA -0.041 56.296 56.400 -0.105 0.000 1.037 117 E CB 1.252 30.923 29.700 -0.047 0.000 1.041 117 E HN -0.087 nan 8.360 nan 0.000 0.480 118 V N 0.984 120.806 119.914 -0.152 0.000 3.392 118 V HA -0.038 4.085 4.120 0.005 0.000 0.285 118 V C 1.738 177.764 176.094 -0.112 0.000 1.582 118 V CA 0.424 62.669 62.300 -0.091 0.000 1.034 118 V CB 0.462 32.264 31.823 -0.034 0.000 0.846 118 V HN 0.141 nan 8.190 nan 0.000 0.431 119 K N 0.443 120.675 120.400 -0.281 0.000 2.209 119 K HA -0.002 4.321 4.320 0.005 0.000 0.204 119 K C 1.816 178.372 176.600 -0.074 0.000 1.048 119 K CA 1.808 57.945 56.287 -0.251 0.000 0.940 119 K CB -0.622 31.517 32.500 -0.601 0.000 0.729 119 K HN 0.412 nan 8.250 nan 0.000 0.451 120 G N 1.266 110.014 108.800 -0.088 0.000 2.432 120 G HA2 -0.239 3.723 3.960 0.005 0.000 0.219 120 G HA3 -0.239 3.723 3.960 0.005 0.000 0.219 120 G C 0.623 175.524 174.900 0.002 0.000 1.135 120 G CA 1.164 46.241 45.100 -0.037 0.000 0.767 120 G HN 0.387 nan 8.290 nan 0.000 0.550 121 D N -1.524 118.888 120.400 0.020 0.000 2.201 121 D HA 0.013 4.655 4.640 0.005 0.000 0.209 121 D C 1.850 178.196 176.300 0.076 0.000 0.961 121 D CA 0.193 54.216 54.000 0.039 0.000 0.861 121 D CB -0.220 40.602 40.800 0.036 0.000 0.997 121 D HN 0.291 nan 8.370 nan 0.000 0.486 122 Y N 1.161 121.459 120.300 -0.004 0.000 2.081 122 Y HA -0.221 4.332 4.550 0.004 0.000 0.280 122 Y C 1.697 177.618 175.900 0.035 0.000 1.163 122 Y CA 1.277 59.393 58.100 0.026 0.000 1.135 122 Y CB -0.351 38.132 38.460 0.039 0.000 0.970 122 Y HN -0.092 nan 8.280 nan 0.000 0.498 123 L N 0.879 122.119 121.223 0.029 0.000 2.265 123 L HA -0.174 4.169 4.340 0.005 0.000 0.215 123 L C 2.401 179.232 176.870 -0.065 0.000 1.117 123 L CA 1.575 56.388 54.840 -0.045 0.000 0.782 123 L CB -0.885 41.204 42.059 0.049 0.000 0.914 123 L HN 0.251 nan 8.230 nan 0.000 0.441 124 K N -0.682 119.691 120.400 -0.046 0.000 2.098 124 K HA -0.145 4.178 4.320 0.005 0.000 0.203 124 K C 1.866 178.437 176.600 -0.048 0.000 1.051 124 K CA 0.791 57.061 56.287 -0.029 0.000 0.957 124 K CB 0.272 32.766 32.500 -0.010 0.000 0.738 124 K HN 0.096 nan 8.250 nan 0.000 0.447 125 E N 0.807 120.957 120.200 -0.083 0.000 2.435 125 E HA -0.092 4.261 4.350 0.005 0.000 0.195 125 E C 1.621 178.131 176.600 -0.151 0.000 1.029 125 E CA 0.213 56.559 56.400 -0.090 0.000 0.865 125 E CB -0.044 29.618 29.700 -0.065 0.000 0.833 125 E HN 0.144 nan 8.360 nan 0.000 0.510 126 L N 0.895 121.970 121.223 -0.246 0.000 2.012 126 L HA -0.017 4.325 4.340 0.005 0.000 0.210 126 L C -0.950 175.849 176.870 -0.119 0.000 1.073 126 L CA 1.907 56.583 54.840 -0.273 0.000 0.748 126 L CB -1.101 40.750 42.059 -0.347 0.000 0.891 126 L HN 0.128 nan 8.230 nan 0.000 0.431 127 P HA -0.116 nan 4.420 nan 0.000 0.218 127 P C 1.573 178.904 177.300 0.052 0.000 1.148 127 P CA 1.679 64.845 63.100 0.110 0.000 0.822 127 P CB -0.121 31.694 31.700 0.191 0.000 0.784 128 T N -1.421 113.139 114.554 0.010 0.000 2.821 128 T HA -0.105 4.248 4.350 0.005 0.000 0.267 128 T C 1.707 176.377 174.700 -0.049 0.000 1.046 128 T CA 1.860 63.959 62.100 -0.001 0.000 1.139 128 T CB -1.065 67.797 68.868 -0.009 0.000 0.871 128 T HN 0.191 nan 8.240 nan 0.000 0.454 129 T N 2.467 116.981 114.554 -0.067 0.000 2.737 129 T HA 0.086 4.439 4.350 0.005 0.000 0.265 129 T C 1.994 176.680 174.700 -0.024 0.000 1.038 129 T CA 0.812 62.891 62.100 -0.035 0.000 1.144 129 T CB -0.405 68.460 68.868 -0.006 0.000 0.866 129 T HN 0.258 nan 8.240 nan 0.000 0.434 130 L N 0.788 121.893 121.223 -0.196 0.000 2.083 130 L HA -0.082 4.261 4.340 0.005 0.000 0.209 130 L C 2.653 179.141 176.870 -0.636 0.000 1.083 130 L CA 1.312 55.866 54.840 -0.476 0.000 0.752 130 L CB -0.525 40.990 42.059 -0.907 0.000 0.899 130 L HN 0.226 nan 8.230 nan 0.000 0.433 131 K N 0.553 120.664 120.400 -0.482 0.000 2.097 131 K HA -0.234 4.089 4.320 0.005 0.000 0.206 131 K C 2.263 178.847 176.600 -0.026 0.000 1.049 131 K CA 1.455 57.702 56.287 -0.067 0.000 0.933 131 K CB -0.088 32.521 32.500 0.182 0.000 0.717 131 K HN 0.177 nan 8.250 nan 0.000 0.442 132 M N -0.586 118.965 119.600 -0.082 0.000 2.086 132 M HA -0.185 4.297 4.480 0.005 0.000 0.261 132 M C 1.474 177.686 176.300 -0.147 0.000 1.067 132 M CA 1.853 57.066 55.300 -0.143 0.000 1.116 132 M CB -0.227 32.219 32.600 -0.257 0.000 1.348 132 M HN 0.275 nan 8.290 nan 0.000 0.407 133 W N -0.263 120.978 121.300 -0.098 0.000 2.381 133 W HA -0.140 4.522 4.660 0.003 0.000 0.301 133 W C 2.970 179.467 176.519 -0.037 0.000 1.205 133 W CA 1.358 58.664 57.345 -0.064 0.000 1.285 133 W CB -0.626 28.747 29.460 -0.146 0.000 1.133 133 W HN 0.278 nan 8.180 nan 0.000 0.521 134 S N 0.452 116.238 115.700 0.144 0.000 2.356 134 S HA -0.218 4.255 4.470 0.005 0.000 0.223 134 S C 1.771 176.434 174.600 0.105 0.000 1.032 134 S CA 1.858 60.135 58.200 0.128 0.000 1.005 134 S CB -0.514 62.811 63.200 0.209 0.000 0.867 134 S HN 0.205 nan 8.310 nan 0.000 0.449 135 N N 0.588 119.344 118.700 0.092 0.000 2.166 135 N HA -0.072 4.671 4.740 0.005 0.000 0.186 135 N C 1.393 176.938 175.510 0.059 0.000 1.019 135 N CA 1.219 54.306 53.050 0.062 0.000 0.856 135 N CB -0.729 37.785 38.487 0.045 0.000 0.993 135 N HN 0.537 nan 8.380 nan 0.000 0.426 136 F N 1.506 121.414 119.950 -0.069 0.000 2.186 136 F HA 0.017 4.547 4.527 0.005 0.000 0.299 136 F C 2.100 177.880 175.800 -0.034 0.000 1.090 136 F CA 0.736 58.683 58.000 -0.087 0.000 1.307 136 F CB -0.307 38.581 39.000 -0.186 0.000 1.019 136 F HN -0.021 nan 8.300 nan 0.000 0.489 137 L N -0.316 120.826 121.223 -0.135 0.000 2.056 137 L HA 0.035 4.378 4.340 0.005 0.000 0.207 137 L C 1.987 178.741 176.870 -0.194 0.000 1.078 137 L CA 1.435 56.145 54.840 -0.217 0.000 0.749 137 L CB -1.274 40.734 42.059 -0.085 0.000 0.901 137 L HN 0.496 nan 8.230 nan 0.000 0.433 138 G N 0.049 108.787 108.800 -0.103 0.000 2.622 138 G HA2 -0.398 3.565 3.960 0.005 0.000 0.307 138 G HA3 -0.398 3.565 3.960 0.005 0.000 0.307 138 G C 0.395 175.265 174.900 -0.050 0.000 1.226 138 G CA 0.496 45.553 45.100 -0.073 0.000 0.997 138 G HN 0.413 nan 8.290 nan 0.000 0.551 139 D N 1.306 121.667 120.400 -0.064 0.000 2.369 139 D HA 0.174 4.816 4.640 0.005 0.000 0.211 139 D C 1.496 177.751 176.300 -0.075 0.000 1.077 139 D CA -0.008 53.964 54.000 -0.048 0.000 0.842 139 D CB 0.216 40.987 40.800 -0.049 0.000 0.947 139 D HN 0.299 nan 8.370 nan 0.000 0.509 140 R N -0.031 120.406 120.500 -0.105 0.000 2.756 140 R HA 0.071 4.414 4.340 0.005 0.000 0.264 140 R C 1.342 177.614 176.300 -0.046 0.000 1.026 140 R CA 0.375 56.400 56.100 -0.125 0.000 1.121 140 R CB 0.370 30.597 30.300 -0.121 0.000 0.999 140 R HN 0.256 nan 8.270 nan 0.000 0.449 141 H N 0.205 119.171 119.070 -0.174 0.000 2.395 141 H HA -0.021 4.539 4.556 0.007 0.000 0.299 141 H C -0.109 174.903 175.328 -0.526 0.000 1.070 141 H CA 0.721 56.515 56.048 -0.424 0.000 1.356 141 H CB 0.285 29.677 29.762 -0.616 0.000 1.401 141 H HN 0.424 nan 8.280 nan 0.000 0.524 142 Y N -1.682 118.753 120.300 0.225 0.000 2.634 142 Y HA 0.085 4.636 4.550 0.002 0.000 0.340 142 Y C 0.319 176.274 175.900 0.091 0.000 1.058 142 Y CA -1.186 57.061 58.100 0.245 0.000 1.081 142 Y CB 1.002 39.535 38.460 0.122 0.000 1.295 142 Y HN -0.211 nan 8.280 nan 0.000 0.487 143 L N 0.572 121.959 121.223 0.274 0.000 2.127 143 L HA -0.121 4.222 4.340 0.005 0.000 0.211 143 L C 1.941 178.871 176.870 0.100 0.000 1.089 143 L CA 2.379 57.304 54.840 0.141 0.000 0.757 143 L CB -1.397 40.805 42.059 0.238 0.000 0.899 143 L HN 0.910 nan 8.230 nan 0.000 0.434 144 T N -4.504 110.118 114.554 0.114 0.000 3.085 144 T HA 0.581 4.934 4.350 0.005 0.000 0.264 144 T C 0.799 175.532 174.700 0.055 0.000 1.019 144 T CA 0.308 62.457 62.100 0.081 0.000 0.910 144 T CB 0.729 69.640 68.868 0.072 0.000 1.059 144 T HN 0.413 nan 8.240 nan 0.000 0.542 145 G N 1.677 110.519 108.800 0.071 0.000 2.217 145 G HA2 0.063 4.026 3.960 0.005 0.000 0.126 145 G HA3 0.063 4.026 3.960 0.005 0.000 0.126 145 G C 0.641 175.624 174.900 0.138 0.000 1.293 145 G CA 0.267 45.400 45.100 0.055 0.000 1.219 145 G HN 0.763 nan 8.290 nan 0.000 0.477 146 S N -0.563 115.220 115.700 0.139 0.000 2.511 146 S HA 0.508 4.981 4.470 0.005 0.000 0.214 146 S C 0.882 175.696 174.600 0.358 0.000 0.997 146 S CA 1.178 59.512 58.200 0.224 0.000 0.908 146 S CB 0.378 63.636 63.200 0.096 0.000 0.803 146 S HN 0.903 nan 8.310 nan 0.000 0.504 147 S N 1.733 117.549 115.700 0.193 0.000 2.578 147 S HA 0.595 5.068 4.470 0.005 0.000 0.283 147 S C -0.106 174.349 174.600 -0.242 0.000 1.195 147 S CA -0.694 57.523 58.200 0.030 0.000 1.050 147 S CB 1.684 64.903 63.200 0.032 0.000 1.012 147 S HN 0.250 nan 8.310 nan 0.000 0.511 148 V N 2.541 122.114 119.914 -0.568 0.000 2.715 148 V HA 0.417 4.540 4.120 0.005 0.000 0.299 148 V C 0.545 176.357 176.094 -0.470 0.000 1.054 148 V CA -0.046 61.710 62.300 -0.907 0.000 1.077 148 V CB 1.314 32.393 31.823 -1.240 0.000 0.972 148 V HN 0.865 nan 8.190 nan 0.000 0.484 149 S N 1.632 117.065 115.700 -0.445 0.000 2.634 149 S HA 0.370 4.843 4.470 0.005 0.000 0.296 149 S C 1.068 175.517 174.600 -0.252 0.000 1.104 149 S CA -0.507 57.562 58.200 -0.218 0.000 0.920 149 S CB 1.295 64.412 63.200 -0.139 0.000 1.111 149 S HN 0.970 nan 8.310 nan 0.000 0.493 150 H N 2.221 121.274 119.070 -0.028 0.000 2.422 150 H HA -0.034 4.524 4.556 0.004 0.000 0.298 150 H C 1.753 177.126 175.328 0.074 0.000 1.098 150 H CA 1.911 58.026 56.048 0.112 0.000 1.315 150 H CB -0.783 29.037 29.762 0.098 0.000 1.382 150 H HN 0.326 nan 8.280 nan 0.000 0.523 151 V N 2.366 121.915 119.914 -0.608 0.000 2.469 151 V HA -0.241 3.881 4.120 0.005 0.000 0.251 151 V C 2.106 178.132 176.094 -0.113 0.000 1.064 151 V CA 2.149 64.238 62.300 -0.351 0.000 1.066 151 V CB -0.388 31.235 31.823 -0.333 0.000 0.667 151 V HN 0.454 nan 8.190 nan 0.000 0.461 152 D N -0.406 119.904 120.400 -0.149 0.000 2.144 152 D HA -0.153 4.490 4.640 0.005 0.000 0.199 152 D C 2.023 178.316 176.300 -0.013 0.000 0.984 152 D CA 1.333 55.330 54.000 -0.005 0.000 0.834 152 D CB -0.169 40.504 40.800 -0.211 0.000 0.955 152 D HN 0.463 nan 8.370 nan 0.000 0.465 153 F N 0.955 120.934 119.950 0.049 0.000 2.186 153 F HA -0.033 4.498 4.527 0.006 0.000 0.299 153 F C 2.582 178.457 175.800 0.125 0.000 1.090 153 F CA 0.599 58.647 58.000 0.079 0.000 1.307 153 F CB -0.710 38.292 39.000 0.004 0.000 1.019 153 F HN -0.124 nan 8.300 nan 0.000 0.489 154 M N -0.514 119.217 119.600 0.218 0.000 2.065 154 M HA -0.209 4.274 4.480 0.005 0.000 0.259 154 M C 2.215 178.532 176.300 0.029 0.000 1.069 154 M CA 1.560 56.925 55.300 0.108 0.000 1.110 154 M CB -0.835 31.801 32.600 0.060 0.000 1.328 154 M HN -0.033 nan 8.290 nan 0.000 0.405 155 V N -0.688 119.206 119.914 -0.033 0.000 2.358 155 V HA -0.279 3.843 4.120 0.005 0.000 0.246 155 V C 2.139 178.224 176.094 -0.016 0.000 1.047 155 V CA 1.896 64.069 62.300 -0.211 0.000 1.035 155 V CB -0.971 30.567 31.823 -0.475 0.000 0.658 155 V HN 0.444 nan 8.190 nan 0.000 0.452 156 Y N 1.733 122.122 120.300 0.148 0.000 2.081 156 Y HA -0.350 4.203 4.550 0.005 0.000 0.280 156 Y C 2.636 178.586 175.900 0.084 0.000 1.163 156 Y CA 2.546 60.742 58.100 0.161 0.000 1.135 156 Y CB -0.235 38.295 38.460 0.117 0.000 0.970 156 Y HN 0.336 nan 8.280 nan 0.000 0.498 157 E N 0.715 120.907 120.200 -0.013 0.000 2.085 157 E HA -0.204 4.149 4.350 0.005 0.000 0.194 157 E C 2.220 178.706 176.600 -0.190 0.000 0.994 157 E CA 1.660 58.001 56.400 -0.099 0.000 0.801 157 E CB -0.713 29.044 29.700 0.095 0.000 0.743 157 E HN 0.541 nan 8.360 nan 0.000 0.453 158 A N 0.518 123.245 122.820 -0.155 0.000 1.908 158 A HA -0.158 4.165 4.320 0.005 0.000 0.218 158 A C 2.374 179.799 177.584 -0.266 0.000 1.181 158 A CA 1.640 53.564 52.037 -0.188 0.000 0.627 158 A CB -0.799 18.101 19.000 -0.167 0.000 0.818 158 A HN 0.356 nan 8.150 nan 0.000 0.445 159 L N -0.934 120.124 121.223 -0.274 0.000 2.056 159 L HA -0.175 4.167 4.340 0.005 0.000 0.207 159 L C 2.394 179.111 176.870 -0.255 0.000 1.078 159 L CA 1.717 56.411 54.840 -0.244 0.000 0.749 159 L CB -0.589 41.363 42.059 -0.178 0.000 0.901 159 L HN 0.381 nan 8.230 nan 0.000 0.433 160 D N -0.774 119.402 120.400 -0.372 0.000 2.178 160 D HA -0.164 4.479 4.640 0.005 0.000 0.201 160 D C 2.173 178.450 176.300 -0.037 0.000 0.980 160 D CA 0.973 54.819 54.000 -0.257 0.000 0.842 160 D CB 0.081 40.652 40.800 -0.382 0.000 0.948 160 D HN 0.290 nan 8.370 nan 0.000 0.472 161 C N -0.373 118.844 119.300 -0.137 0.000 2.489 161 C HA 0.072 4.535 4.460 0.005 0.000 0.279 161 C C 2.736 177.476 174.990 -0.418 0.000 1.266 161 C CA -0.023 58.889 59.018 -0.177 0.000 1.707 161 C CB -0.962 26.532 27.740 -0.409 0.000 2.059 161 C HN 0.402 nan 8.230 nan 0.000 0.481 162 I N 1.877 122.066 120.570 -0.635 0.000 2.423 162 I HA -0.228 3.945 4.170 0.005 0.000 0.254 162 I C 2.459 178.546 176.117 -0.049 0.000 1.151 162 I CA 1.522 62.537 61.300 -0.475 0.000 1.421 162 I CB -0.276 37.594 38.000 -0.217 0.000 1.079 162 I HN 0.469 nan 8.210 nan 0.000 0.431 163 R N -0.407 120.072 120.500 -0.035 0.000 2.299 163 R HA -0.090 4.253 4.340 0.005 0.000 0.197 163 R C 1.595 177.926 176.300 0.052 0.000 0.971 163 R CA 1.040 57.138 56.100 -0.002 0.000 1.030 163 R CB -1.371 28.882 30.300 -0.078 0.000 0.932 163 R HN 0.291 nan 8.270 nan 0.000 0.477 164 Y N -0.157 120.275 120.300 0.221 0.000 2.314 164 Y HA 0.007 4.559 4.550 0.004 0.000 0.293 164 Y C 1.765 178.003 175.900 0.563 0.000 1.129 164 Y CA 0.927 59.269 58.100 0.403 0.000 1.201 164 Y CB 0.017 38.796 38.460 0.532 0.000 0.999 164 Y HN 0.107 nan 8.280 nan 0.000 0.541 165 L N -0.495 121.103 121.223 0.624 0.000 2.049 165 L HA 0.213 4.556 4.340 0.005 0.000 0.203 165 L C 1.061 178.049 176.870 0.196 0.000 1.074 165 L CA 1.285 56.274 54.840 0.248 0.000 0.749 165 L CB -0.519 41.635 42.059 0.158 0.000 0.907 165 L HN -0.028 nan 8.230 nan 0.000 0.439 166 A N -0.839 122.095 122.820 0.191 0.000 2.786 166 A HA 0.556 4.878 4.320 0.005 0.000 0.346 166 A C -1.971 175.669 177.584 0.094 0.000 1.265 166 A CA -1.059 51.055 52.037 0.128 0.000 0.858 166 A CB -0.027 19.047 19.000 0.123 0.000 1.118 166 A HN 0.211 nan 8.150 nan 0.000 0.482 167 P HA -0.117 nan 4.420 nan 0.000 0.222 167 P C 0.730 178.047 177.300 0.028 0.000 1.147 167 P CA 1.295 64.417 63.100 0.036 0.000 0.790 167 P CB 0.257 31.981 31.700 0.040 0.000 0.780 168 Q N -1.789 118.038 119.800 0.045 0.000 2.194 168 Q HA 0.074 4.417 4.340 0.005 0.000 0.214 168 Q C 1.659 177.697 176.000 0.063 0.000 0.838 168 Q CA -0.050 55.779 55.803 0.042 0.000 0.972 168 Q CB -0.588 28.170 28.738 0.033 0.000 1.131 168 Q HN 0.333 nan 8.270 nan 0.000 0.498 169 C N -0.815 118.534 119.300 0.082 0.000 2.411 169 C HA -0.045 4.418 4.460 0.005 0.000 0.279 169 C C 1.710 176.826 174.990 0.210 0.000 1.288 169 C CA 0.181 59.275 59.018 0.127 0.000 1.764 169 C CB -0.733 27.066 27.740 0.099 0.000 1.974 169 C HN 0.345 nan 8.230 nan 0.000 0.498 170 L N 0.917 122.233 121.223 0.155 0.000 2.591 170 L HA 0.190 4.533 4.340 0.005 0.000 0.228 170 L C 2.513 179.465 176.870 0.138 0.000 1.133 170 L CA 1.006 55.964 54.840 0.197 0.000 0.880 170 L CB -1.027 41.105 42.059 0.123 0.000 1.033 170 L HN 0.406 nan 8.230 nan 0.000 0.450 171 E N -0.372 119.870 120.200 0.070 0.000 2.118 171 E HA -0.241 4.112 4.350 0.005 0.000 0.195 171 E C 0.881 177.439 176.600 -0.069 0.000 0.992 171 E CA 1.295 57.698 56.400 0.006 0.000 0.804 171 E CB 0.156 29.853 29.700 -0.006 0.000 0.741 171 E HN 0.401 nan 8.360 nan 0.000 0.458 172 D N -1.203 119.096 120.400 -0.168 0.000 2.349 172 D HA -0.023 4.620 4.640 0.005 0.000 0.224 172 D C -0.516 175.312 176.300 -0.786 0.000 1.029 172 D CA 0.461 54.158 54.000 -0.504 0.000 0.879 172 D CB 0.222 40.592 40.800 -0.716 0.000 0.906 172 D HN 0.044 nan 8.370 nan 0.000 0.528 173 F N -0.365 119.598 119.950 0.022 0.000 2.577 173 F HA 0.268 4.798 4.527 0.004 0.000 0.342 173 F C -1.646 174.176 175.800 0.036 0.000 1.479 173 F CA -1.699 56.320 58.000 0.031 0.000 1.110 173 F CB 1.423 40.445 39.000 0.038 0.000 1.306 173 F HN -0.150 nan 8.300 nan 0.000 0.554 174 P HA -0.168 nan 4.420 nan 0.000 0.222 174 P C 1.255 178.619 177.300 0.107 0.000 1.147 174 P CA 1.229 64.382 63.100 0.088 0.000 0.790 174 P CB 0.418 32.141 31.700 0.038 0.000 0.780 175 K N -0.162 120.314 120.400 0.127 0.000 2.155 175 K HA 0.046 4.369 4.320 0.005 0.000 0.203 175 K C 2.245 178.943 176.600 0.163 0.000 1.052 175 K CA 0.763 57.124 56.287 0.124 0.000 0.948 175 K CB -0.660 31.901 32.500 0.103 0.000 0.728 175 K HN 0.302 nan 8.250 nan 0.000 0.448 176 L N 0.837 122.169 121.223 0.181 0.000 2.072 176 L HA -0.115 4.228 4.340 0.005 0.000 0.205 176 L C 2.576 179.581 176.870 0.225 0.000 1.079 176 L CA 0.879 55.830 54.840 0.184 0.000 0.752 176 L CB -0.435 41.696 42.059 0.120 0.000 0.906 176 L HN 0.030 nan 8.230 nan 0.000 0.436 177 K N 0.893 121.397 120.400 0.173 0.000 2.009 177 K HA -0.226 4.097 4.320 0.005 0.000 0.210 177 K C 1.922 178.596 176.600 0.124 0.000 1.049 177 K CA 1.580 57.948 56.287 0.134 0.000 0.929 177 K CB -0.224 32.334 32.500 0.097 0.000 0.714 177 K HN 0.268 nan 8.250 nan 0.000 0.440 178 E N -0.857 119.410 120.200 0.112 0.000 2.070 178 E HA -0.222 4.131 4.350 0.005 0.000 0.197 178 E C 2.033 178.681 176.600 0.081 0.000 1.004 178 E CA 1.560 58.005 56.400 0.074 0.000 0.805 178 E CB -0.276 29.465 29.700 0.067 0.000 0.744 178 E HN 0.313 nan 8.360 nan 0.000 0.451 179 F N 1.547 121.502 119.950 0.008 0.000 2.102 179 F HA -0.211 4.318 4.527 0.003 0.000 0.298 179 F C 2.264 178.101 175.800 0.062 0.000 1.105 179 F CA 1.562 59.565 58.000 0.004 0.000 1.239 179 F CB -0.098 38.917 39.000 0.025 0.000 0.991 179 F HN -0.166 nan 8.300 nan 0.000 0.474 180 K N 0.273 120.769 120.400 0.160 0.000 2.020 180 K HA -0.184 4.139 4.320 0.005 0.000 0.212 180 K C 2.239 178.872 176.600 0.056 0.000 1.050 180 K CA 1.956 58.350 56.287 0.178 0.000 0.929 180 K CB -0.558 32.079 32.500 0.228 0.000 0.714 180 K HN 0.324 nan 8.250 nan 0.000 0.443 181 S N 0.353 116.065 115.700 0.019 0.000 2.383 181 S HA -0.103 4.370 4.470 0.005 0.000 0.227 181 S C 1.867 176.411 174.600 -0.095 0.000 1.026 181 S CA 0.969 59.157 58.200 -0.019 0.000 0.981 181 S CB -0.163 63.033 63.200 -0.007 0.000 0.818 181 S HN 0.347 nan 8.310 nan 0.000 0.472 182 R N 1.022 121.434 120.500 -0.147 0.000 2.096 182 R HA -0.129 4.214 4.340 0.005 0.000 0.240 182 R C 1.920 178.117 176.300 -0.171 0.000 1.139 182 R CA 1.620 57.613 56.100 -0.179 0.000 0.952 182 R CB -0.378 29.759 30.300 -0.272 0.000 0.854 182 R HN 0.259 nan 8.270 nan 0.000 0.436 183 I N 1.425 121.812 120.570 -0.305 0.000 2.127 183 I HA -0.252 3.921 4.170 0.005 0.000 0.241 183 I C 2.085 178.018 176.117 -0.307 0.000 1.075 183 I CA 1.649 62.729 61.300 -0.365 0.000 1.334 183 I CB -1.350 36.267 38.000 -0.639 0.000 1.040 183 I HN 0.313 nan 8.210 nan 0.000 0.405 184 E N 0.502 120.518 120.200 -0.308 0.000 2.160 184 E HA -0.221 4.132 4.350 0.005 0.000 0.195 184 E C 1.463 178.001 176.600 -0.104 0.000 0.991 184 E CA 1.299 57.581 56.400 -0.197 0.000 0.810 184 E CB -0.044 29.611 29.700 -0.074 0.000 0.742 184 E HN 0.502 nan 8.360 nan 0.000 0.466 185 D N 0.181 120.531 120.400 -0.082 0.000 2.333 185 D HA 0.012 4.655 4.640 0.005 0.000 0.208 185 D C 0.369 176.658 176.300 -0.017 0.000 0.984 185 D CA 0.173 54.145 54.000 -0.046 0.000 0.873 185 D CB 0.043 40.816 40.800 -0.046 0.000 0.935 185 D HN 0.114 nan 8.370 nan 0.000 0.521 186 L N 2.224 123.445 121.223 -0.004 0.000 2.678 186 L HA -0.083 4.260 4.340 0.005 0.000 0.285 186 L C -1.035 175.872 176.870 0.062 0.000 1.233 186 L CA -0.718 54.161 54.840 0.064 0.000 0.920 186 L CB 0.175 42.308 42.059 0.123 0.000 1.176 186 L HN -0.122 nan 8.230 nan 0.000 0.495 187 P HA -0.204 nan 4.420 nan 0.000 0.215 187 P C 1.082 178.406 177.300 0.039 0.000 1.157 187 P CA 1.379 64.499 63.100 0.033 0.000 0.874 187 P CB 0.118 31.832 31.700 0.022 0.000 0.790 188 K N -1.060 119.372 120.400 0.054 0.000 2.148 188 K HA -0.031 4.292 4.320 0.005 0.000 0.204 188 K C 1.944 178.597 176.600 0.088 0.000 1.050 188 K CA 0.995 57.312 56.287 0.049 0.000 0.942 188 K CB -0.639 31.865 32.500 0.006 0.000 0.724 188 K HN 0.197 nan 8.250 nan 0.000 0.446 189 I N 1.266 121.896 120.570 0.101 0.000 2.333 189 I HA -0.154 4.019 4.170 0.005 0.000 0.246 189 I C 2.400 178.544 176.117 0.045 0.000 1.106 189 I CA 0.965 62.319 61.300 0.090 0.000 1.411 189 I CB -0.854 37.177 38.000 0.052 0.000 1.082 189 I HN 0.162 nan 8.210 nan 0.000 0.420 190 K N 1.350 121.752 120.400 0.003 0.000 2.009 190 K HA -0.183 4.140 4.320 0.005 0.000 0.210 190 K C 2.207 178.783 176.600 -0.039 0.000 1.049 190 K CA 1.814 58.077 56.287 -0.040 0.000 0.929 190 K CB -0.000 32.483 32.500 -0.029 0.000 0.714 190 K HN 0.231 nan 8.250 nan 0.000 0.440 191 A N 0.374 123.200 122.820 0.010 0.000 1.908 191 A HA -0.218 4.105 4.320 0.005 0.000 0.218 191 A C 2.081 179.692 177.584 0.046 0.000 1.181 191 A CA 1.610 53.660 52.037 0.021 0.000 0.627 191 A CB -0.914 18.109 19.000 0.039 0.000 0.818 191 A HN 0.602 nan 8.150 nan 0.000 0.445 192 Y N -0.081 120.195 120.300 -0.040 0.000 2.200 192 Y HA -0.115 4.438 4.550 0.005 0.000 0.290 192 Y C 2.220 178.067 175.900 -0.088 0.000 1.137 192 Y CA 1.949 60.044 58.100 -0.007 0.000 1.163 192 Y CB -0.364 38.118 38.460 0.037 0.000 0.988 192 Y HN 0.270 nan 8.280 nan 0.000 0.518 193 M N -0.171 119.194 119.600 -0.393 0.000 2.446 193 M HA -0.173 4.310 4.480 0.005 0.000 0.263 193 M C 1.505 177.408 176.300 -0.663 0.000 1.066 193 M CA 1.528 56.243 55.300 -0.974 0.000 1.087 193 M CB -0.084 32.076 32.600 -0.733 0.000 1.406 193 M HN 0.323 nan 8.290 nan 0.000 0.459 194 E N -0.381 119.631 120.200 -0.315 0.000 2.452 194 E HA 0.011 4.364 4.350 0.005 0.000 0.197 194 E C 0.804 177.343 176.600 -0.102 0.000 1.022 194 E CA 0.007 56.307 56.400 -0.167 0.000 0.890 194 E CB 0.424 30.066 29.700 -0.097 0.000 0.918 194 E HN 0.419 nan 8.360 nan 0.000 0.496 195 S N 0.343 115.976 115.700 -0.111 0.000 2.634 195 S HA 0.061 4.534 4.470 0.005 0.000 0.261 195 S C 1.082 175.680 174.600 -0.003 0.000 1.271 195 S CA -0.500 57.680 58.200 -0.032 0.000 0.985 195 S CB 1.686 64.900 63.200 0.025 0.000 0.968 195 S HN -0.053 nan 8.310 nan 0.000 0.568 196 E N 0.726 120.937 120.200 0.019 0.000 2.110 196 E HA -0.080 4.272 4.350 0.005 0.000 0.193 196 E C 1.664 178.288 176.600 0.039 0.000 0.988 196 E CA 1.460 57.877 56.400 0.028 0.000 0.804 196 E CB -0.217 29.495 29.700 0.021 0.000 0.745 196 E HN 0.750 nan 8.360 nan 0.000 0.458 197 K N -0.648 119.783 120.400 0.051 0.000 2.365 197 K HA -0.033 4.290 4.320 0.005 0.000 0.199 197 K C 0.255 176.884 176.600 0.048 0.000 1.045 197 K CA -0.009 56.327 56.287 0.082 0.000 0.962 197 K CB -0.142 32.472 32.500 0.191 0.000 0.759 197 K HN 0.101 nan 8.250 nan 0.000 0.469 198 F N 1.690 121.506 119.950 -0.223 0.000 2.484 198 F HA 0.153 4.683 4.527 0.004 0.000 0.360 198 F C -0.003 175.739 175.800 -0.096 0.000 1.101 198 F CA -0.358 57.444 58.000 -0.331 0.000 1.251 198 F CB 0.453 39.165 39.000 -0.479 0.000 1.132 198 F HN -0.187 nan 8.300 nan 0.000 0.570 199 I N 7.966 128.018 120.570 -0.863 0.000 2.328 199 I HA 0.175 4.347 4.170 0.005 0.000 0.287 199 I C 0.533 176.214 176.117 -0.727 0.000 1.012 199 I CA -0.378 60.603 61.300 -0.531 0.000 1.195 199 I CB 1.451 39.281 38.000 -0.284 0.000 1.350 199 I HN 0.653 nan 8.210 nan 0.000 0.464 200 K N 5.396 125.653 120.400 -0.237 0.000 2.334 200 K HA 0.117 4.440 4.320 0.005 0.000 0.195 200 K C 0.036 176.726 176.600 0.151 0.000 1.045 200 K CA 0.220 56.541 56.287 0.057 0.000 1.004 200 K CB 1.247 33.957 32.500 0.350 0.000 0.837 200 K HN 0.527 nan 8.250 nan 0.000 0.510 201 W N 2.607 123.821 121.300 -0.143 0.000 3.296 201 W HA 0.345 5.007 4.660 0.005 0.000 0.314 201 W C -3.039 173.380 176.519 -0.167 0.000 1.238 201 W CA -1.694 55.544 57.345 -0.179 0.000 1.193 201 W CB 1.900 31.270 29.460 -0.150 0.000 1.383 201 W HN -0.212 nan 8.180 nan 0.000 0.545 202 P HA 0.169 nan 4.420 nan 0.000 0.278 202 P C 0.450 177.063 177.300 -1.145 0.000 1.266 202 P CA -0.280 61.857 63.100 -1.606 0.000 0.807 202 P CB 1.697 32.690 31.700 -1.178 0.000 1.094 203 L N 0.017 120.443 121.223 -1.328 0.000 2.034 203 L HA 0.067 4.409 4.340 0.005 0.000 0.203 203 L C 1.391 178.000 176.870 -0.436 0.000 1.074 203 L CA 1.752 56.176 54.840 -0.694 0.000 0.748 203 L CB -1.436 40.291 42.059 -0.553 0.000 0.905 203 L HN 0.409 nan 8.230 nan 0.000 0.439 204 N N -0.936 117.473 118.700 -0.485 0.000 2.643 204 N HA 0.209 4.952 4.740 0.005 0.000 0.305 204 N C 0.066 175.281 175.510 -0.491 0.000 1.283 204 N CA -0.117 52.743 53.050 -0.317 0.000 0.946 204 N CB 0.461 38.794 38.487 -0.258 0.000 1.149 204 N HN 0.090 nan 8.380 nan 0.000 0.600 205 S N -0.391 115.097 115.700 -0.353 0.000 2.576 205 S HA 0.049 4.522 4.470 0.005 0.000 0.272 205 S C 1.311 175.635 174.600 -0.460 0.000 1.352 205 S CA -0.615 57.258 58.200 -0.544 0.000 1.021 205 S CB 0.321 63.320 63.200 -0.336 0.000 0.887 205 S HN 0.564 nan 8.310 nan 0.000 0.542 206 W N 0.884 122.020 121.300 -0.274 0.000 2.331 206 W HA -0.121 4.542 4.660 0.005 0.000 0.291 206 W C 1.943 178.328 176.519 -0.224 0.000 1.214 206 W CA 0.307 57.517 57.345 -0.224 0.000 1.228 206 W CB -0.591 28.766 29.460 -0.171 0.000 1.135 206 W HN 0.727 nan 8.180 nan 0.000 0.537 207 I N 0.457 121.030 120.570 0.005 0.000 3.291 207 I HA 0.028 4.201 4.170 0.005 0.000 0.279 207 I C 1.328 177.312 176.117 -0.222 0.000 1.294 207 I CA -0.013 61.248 61.300 -0.065 0.000 1.428 207 I CB -0.361 37.628 38.000 -0.018 0.000 1.070 207 I HN -0.286 nan 8.210 nan 0.000 0.478 208 A N -0.071 122.477 122.820 -0.453 0.000 2.483 208 A HA 0.092 4.414 4.320 0.005 0.000 0.238 208 A C 1.470 178.752 177.584 -0.504 0.000 1.070 208 A CA 0.369 51.925 52.037 -0.801 0.000 0.770 208 A CB 0.410 18.686 19.000 -1.207 0.000 1.008 208 A HN 0.383 nan 8.150 nan 0.000 0.497 209 S N 0.185 115.600 115.700 -0.474 0.000 2.419 209 S HA 0.018 4.490 4.470 0.005 0.000 0.233 209 S C 0.067 174.331 174.600 -0.561 0.000 1.016 209 S CA 1.225 59.195 58.200 -0.384 0.000 0.974 209 S CB -0.279 62.760 63.200 -0.268 0.000 0.786 209 S HN 0.624 nan 8.310 nan 0.000 0.492 210 F N -0.801 118.618 119.950 -0.885 0.000 2.578 210 F HA 0.566 5.096 4.527 0.004 0.000 0.311 210 F C 0.668 176.147 175.800 -0.535 0.000 1.094 210 F CA 0.194 57.738 58.000 -0.761 0.000 0.923 210 F CB 1.636 39.943 39.000 -1.155 0.000 1.230 210 F HN 0.108 nan 8.300 nan 0.000 0.450 211 G N 2.348 110.652 108.800 -0.828 0.000 2.175 211 G HA2 -0.109 3.854 3.960 0.005 0.000 0.244 211 G HA3 -0.109 3.854 3.960 0.005 0.000 0.244 211 G C 0.302 174.728 174.900 -0.791 0.000 0.982 211 G CA 0.095 44.780 45.100 -0.691 0.000 0.641 211 G HN 1.359 nan 8.290 nan 0.000 0.527 212 G N -0.880 107.626 108.800 -0.491 0.000 3.194 212 G HA2 0.816 4.778 3.960 0.005 0.000 0.160 212 G HA3 0.816 4.778 3.960 0.005 0.000 0.160 212 G C 1.229 176.169 174.900 0.065 0.000 1.267 212 G CA 1.131 46.023 45.100 -0.347 0.000 0.962 212 G HN 1.969 nan 8.290 nan 0.000 0.612 213 G N -0.088 108.769 108.800 0.096 0.000 2.645 213 G HA2 -0.124 3.839 3.960 0.005 0.000 0.246 213 G HA3 -0.124 3.839 3.960 0.005 0.000 0.246 213 G C 0.488 175.599 174.900 0.352 0.000 1.322 213 G CA 1.007 46.222 45.100 0.193 0.000 0.898 213 G HN 1.181 nan 8.290 nan 0.000 0.573 214 D N -0.188 120.358 120.400 0.244 0.000 2.392 214 D HA 0.544 5.187 4.640 0.005 0.000 0.206 214 D C 1.019 177.401 176.300 0.136 0.000 1.046 214 D CA 1.390 55.529 54.000 0.233 0.000 0.865 214 D CB 0.192 41.056 40.800 0.107 0.000 0.969 214 D HN 1.531 nan 8.370 nan 0.000 0.509 215 A N -0.023 122.742 122.820 -0.091 0.000 2.556 215 A HA 0.753 5.076 4.320 0.005 0.000 0.294 215 A C -0.791 176.053 177.584 -1.234 0.000 1.091 215 A CA -0.507 51.226 52.037 -0.507 0.000 0.704 215 A CB 1.500 20.328 19.000 -0.287 0.000 1.300 215 A HN 0.238 nan 8.150 nan 0.000 0.406 216 A N 1.875 123.692 122.820 -1.671 0.000 2.407 216 A HA 0.663 4.986 4.320 0.005 0.000 0.248 216 A C -1.794 175.338 177.584 -0.754 0.000 1.082 216 A CA -0.867 50.045 52.037 -1.874 0.000 0.785 216 A CB -0.641 17.568 19.000 -1.319 0.000 1.020 216 A HN 0.682 nan 8.150 nan 0.000 0.489 217 P HA 0.655 nan 4.420 nan 0.000 0.278 217 P C -0.486 176.791 177.300 -0.039 0.000 1.266 217 P CA -0.097 62.907 63.100 -0.159 0.000 0.807 217 P CB 1.594 33.282 31.700 -0.019 0.000 1.094 218 A N 0.000 122.825 122.820 0.008 0.000 2.254 218 A HA 0.000 4.323 4.320 0.005 0.000 0.244 218 A CA 0.000 52.058 52.037 0.036 0.000 0.836 218 A CB 0.000 19.001 19.000 0.002 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486