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 2anc_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 Q N 0.927 120.735 119.800 0.013 0.000 2.290 3 Q HA 0.564 4.904 4.340 -0.000 0.000 0.259 3 Q C 0.211 176.219 176.000 0.014 0.000 0.941 3 Q CA 0.587 56.399 55.803 0.014 0.000 0.912 3 Q CB 1.419 30.167 28.738 0.017 0.000 1.244 3 Q HN 0.765 nan 8.270 nan 0.000 0.441 4 G N 1.653 110.461 108.800 0.012 0.000 2.557 4 G HA2 0.465 4.424 3.960 -0.000 0.000 0.292 4 G HA3 0.465 4.424 3.960 -0.000 0.000 0.292 4 G C -0.722 174.158 174.900 -0.033 0.000 1.237 4 G CA -0.423 44.683 45.100 0.009 0.000 0.978 4 G HN 0.577 nan 8.290 nan 0.000 0.498 5 T N 0.013 114.521 114.554 -0.078 0.000 2.895 5 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 5 T C -0.581 173.930 174.700 -0.315 0.000 1.014 5 T CA -0.278 61.672 62.100 -0.250 0.000 1.037 5 T CB 1.659 70.246 68.868 -0.468 0.000 1.006 5 T HN 0.334 nan 8.240 nan 0.000 0.468 6 L N 3.677 124.705 121.223 -0.325 0.000 2.257 6 L HA 0.441 4.781 4.340 -0.000 0.000 0.290 6 L C -1.514 175.119 176.870 -0.395 0.000 1.044 6 L CA -0.516 54.172 54.840 -0.253 0.000 0.810 6 L CB -0.053 41.938 42.059 -0.114 0.000 1.193 6 L HN 0.599 nan 8.230 nan 0.000 0.425 7 Y N 6.062 126.198 120.300 -0.274 0.000 2.504 7 Y HA 0.423 4.972 4.550 -0.001 0.000 0.339 7 Y C 0.195 176.035 175.900 -0.101 0.000 0.974 7 Y CA -0.543 57.383 58.100 -0.291 0.000 1.232 7 Y CB 0.624 38.619 38.460 -0.776 0.000 1.108 7 Y HN 0.432 nan 8.280 nan 0.000 0.509 8 I N 4.874 125.532 120.570 0.147 0.000 2.421 8 I HA 0.129 4.298 4.170 -0.000 0.000 0.291 8 I C -0.516 175.787 176.117 0.309 0.000 1.089 8 I CA -0.268 61.156 61.300 0.206 0.000 1.354 8 I CB 0.122 38.233 38.000 0.186 0.000 1.413 8 I HN 0.218 nan 8.210 nan 0.000 0.513 9 V N 5.837 125.915 119.914 0.274 0.000 2.384 9 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 9 V C 0.070 176.249 176.094 0.140 0.000 1.020 9 V CA -0.293 62.145 62.300 0.230 0.000 0.850 9 V CB 1.430 33.389 31.823 0.227 0.000 0.987 9 V HN 0.757 nan 8.190 nan 0.000 0.436 10 S N 2.564 118.277 115.700 0.021 0.000 2.599 10 S HA 0.999 5.469 4.470 -0.000 0.000 0.294 10 S C -0.312 173.874 174.600 -0.691 0.000 1.094 10 S CA -0.320 57.791 58.200 -0.149 0.000 0.931 10 S CB 2.162 65.435 63.200 0.121 0.000 1.093 10 S HN 1.327 nan 8.310 nan 0.000 0.488 11 A N 1.944 124.383 122.820 -0.634 0.000 2.581 11 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 11 A C -3.286 174.134 177.584 -0.274 0.000 1.035 11 A CA -1.151 50.418 52.037 -0.780 0.000 0.684 11 A CB 0.471 19.184 19.000 -0.479 0.000 1.282 11 A HN 0.504 nan 8.150 nan 0.000 0.417 12 P HA 0.291 nan 4.420 nan 0.000 0.274 12 P C 0.250 177.545 177.300 -0.008 0.000 1.237 12 P CA 0.004 63.118 63.100 0.024 0.000 0.793 12 P CB 0.975 32.727 31.700 0.087 0.000 0.977 13 S N 0.017 115.728 115.700 0.018 0.000 2.546 13 S HA 0.331 4.801 4.470 -0.000 0.000 0.290 13 S C 1.353 175.956 174.600 0.005 0.000 1.290 13 S CA 1.329 59.533 58.200 0.006 0.000 1.069 13 S CB -1.275 61.933 63.200 0.013 0.000 0.846 13 S HN 0.891 nan 8.310 nan 0.000 0.495 14 G N 2.532 111.332 108.800 -0.002 0.000 2.144 14 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 14 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 14 G C 0.503 175.404 174.900 0.003 0.000 0.988 14 G CA 0.130 45.231 45.100 0.002 0.000 0.659 14 G HN 1.154 nan 8.290 nan 0.000 0.522 15 A N -0.636 122.178 122.820 -0.009 0.000 2.167 15 A HA 0.647 4.966 4.320 -0.000 0.000 0.208 15 A C 2.410 179.999 177.584 0.009 0.000 1.198 15 A CA 1.873 53.900 52.037 -0.016 0.000 0.863 15 A CB -0.038 18.919 19.000 -0.070 0.000 0.904 15 A HN 2.343 nan 8.150 nan 0.000 0.484 16 G N 0.250 109.062 108.800 0.020 0.000 2.141 16 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.231 16 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.231 16 G C 0.916 175.846 174.900 0.050 0.000 0.984 16 G CA 1.046 46.192 45.100 0.077 0.000 0.660 16 G HN 0.655 nan 8.290 nan 0.000 0.525 17 K N 1.097 121.487 120.400 -0.017 0.000 2.077 17 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 17 K C 2.711 179.297 176.600 -0.024 0.000 1.051 17 K CA 2.831 59.091 56.287 -0.045 0.000 0.929 17 K CB -0.342 32.111 32.500 -0.079 0.000 0.715 17 K HN 0.676 nan 8.250 nan 0.000 0.451 18 S N 0.124 115.820 115.700 -0.007 0.000 2.345 18 S HA -0.073 4.397 4.470 -0.000 0.000 0.219 18 S C 2.120 176.723 174.600 0.005 0.000 1.031 18 S CA 1.154 59.350 58.200 -0.007 0.000 0.984 18 S CB -0.409 62.789 63.200 -0.004 0.000 0.874 18 S HN 0.343 nan 8.310 nan 0.000 0.451 19 S N 2.777 118.503 115.700 0.043 0.000 2.365 19 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 19 S C 1.829 176.526 174.600 0.163 0.000 1.039 19 S CA 1.490 59.743 58.200 0.088 0.000 1.033 19 S CB -0.793 62.462 63.200 0.093 0.000 0.887 19 S HN 0.326 nan 8.310 nan 0.000 0.447 20 L N 1.068 122.381 121.223 0.151 0.000 1.971 20 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 20 L C 2.270 179.058 176.870 -0.137 0.000 1.072 20 L CA 1.546 56.372 54.840 -0.024 0.000 0.758 20 L CB -0.501 41.480 42.059 -0.130 0.000 0.889 20 L HN 0.306 nan 8.230 nan 0.000 0.433 21 I N -1.343 119.127 120.570 -0.165 0.000 2.286 21 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 21 I C 2.568 178.555 176.117 -0.217 0.000 1.115 21 I CA 0.944 62.072 61.300 -0.286 0.000 1.392 21 I CB -0.425 37.443 38.000 -0.221 0.000 1.065 21 I HN 0.396 nan 8.210 nan 0.000 0.418 22 Q N 0.701 120.437 119.800 -0.107 0.000 2.079 22 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 22 Q C 2.538 178.499 176.000 -0.065 0.000 0.974 22 Q CA 1.848 57.606 55.803 -0.074 0.000 0.840 22 Q CB -0.292 28.427 28.738 -0.032 0.000 0.898 22 Q HN 0.584 nan 8.270 nan 0.000 0.430 23 A N 0.956 123.763 122.820 -0.022 0.000 1.902 23 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 23 A C 2.108 179.642 177.584 -0.083 0.000 1.181 23 A CA 1.343 53.381 52.037 0.002 0.000 0.623 23 A CB -0.690 18.383 19.000 0.123 0.000 0.818 23 A HN 0.340 nan 8.150 nan 0.000 0.443 24 L N -0.328 120.794 121.223 -0.169 0.000 2.046 24 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 24 L C 2.157 178.911 176.870 -0.193 0.000 1.077 24 L CA 1.622 56.324 54.840 -0.231 0.000 0.747 24 L CB -0.459 41.355 42.059 -0.408 0.000 0.896 24 L HN 0.402 nan 8.230 nan 0.000 0.432 25 L N -0.975 120.138 121.223 -0.184 0.000 2.376 25 L HA -0.144 4.196 4.340 -0.000 0.000 0.219 25 L C 2.259 179.067 176.870 -0.102 0.000 1.133 25 L CA 0.800 55.557 54.840 -0.138 0.000 0.816 25 L CB -0.369 41.614 42.059 -0.127 0.000 0.933 25 L HN 0.286 nan 8.230 nan 0.000 0.449 26 K N -0.534 119.814 120.400 -0.086 0.000 2.432 26 K HA -0.018 4.302 4.320 -0.000 0.000 0.196 26 K C 0.955 177.518 176.600 -0.061 0.000 1.038 26 K CA 1.180 57.429 56.287 -0.063 0.000 0.986 26 K CB 0.134 32.608 32.500 -0.044 0.000 0.782 26 K HN 0.326 nan 8.250 nan 0.000 0.485 27 T N -1.882 112.628 114.554 -0.072 0.000 3.415 27 T HA 0.264 4.614 4.350 -0.000 0.000 0.282 27 T C -0.348 174.304 174.700 -0.080 0.000 1.007 27 T CA -0.600 61.461 62.100 -0.066 0.000 0.958 27 T CB 0.303 69.138 68.868 -0.055 0.000 1.171 27 T HN -0.097 nan 8.240 nan 0.000 0.500 28 Q N 1.903 121.643 119.800 -0.100 0.000 2.281 28 Q HA 0.430 4.770 4.340 -0.000 0.000 0.263 28 Q C -2.876 173.018 176.000 -0.177 0.000 0.989 28 Q CA -1.695 54.035 55.803 -0.123 0.000 0.852 28 Q CB 2.823 31.500 28.738 -0.102 0.000 1.337 28 Q HN 0.165 nan 8.270 nan 0.000 0.418 29 P HA 0.040 nan 4.420 nan 0.000 0.272 29 P C 0.336 177.383 177.300 -0.422 0.000 1.240 29 P CA -0.078 62.742 63.100 -0.467 0.000 0.791 29 P CB 0.938 32.040 31.700 -0.997 0.000 0.978 30 L N 0.426 121.453 121.223 -0.327 0.000 2.131 30 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 30 L C 2.291 179.110 176.870 -0.085 0.000 1.092 30 L CA 1.468 56.221 54.840 -0.145 0.000 0.759 30 L CB -1.163 40.865 42.059 -0.051 0.000 0.903 30 L HN 0.465 nan 8.230 nan 0.000 0.435 31 Y N -2.113 118.196 120.300 0.015 0.000 2.619 31 Y HA 0.057 4.606 4.550 -0.000 0.000 0.308 31 Y C 1.192 177.105 175.900 0.022 0.000 1.192 31 Y CA -0.101 58.009 58.100 0.016 0.000 1.319 31 Y CB -0.801 37.664 38.460 0.009 0.000 1.030 31 Y HN 0.103 nan 8.280 nan 0.000 0.517 32 D N -0.678 119.706 120.400 -0.026 0.000 2.753 32 D HA 0.153 4.793 4.640 -0.000 0.000 0.291 32 D C -0.130 176.198 176.300 0.047 0.000 1.075 32 D CA 0.998 55.016 54.000 0.030 0.000 0.946 32 D CB 0.553 41.333 40.800 -0.032 0.000 1.376 32 D HN 0.149 nan 8.370 nan 0.000 0.482 33 T N 0.703 115.265 114.554 0.014 0.000 2.952 33 T HA 0.607 4.956 4.350 -0.000 0.000 0.305 33 T C -0.773 173.965 174.700 0.064 0.000 1.064 33 T CA -0.656 61.498 62.100 0.089 0.000 1.008 33 T CB 2.898 71.833 68.868 0.111 0.000 1.078 33 T HN -0.199 nan 8.240 nan 0.000 0.459 34 Q N 0.652 120.526 119.800 0.124 0.000 2.495 34 Q HA 0.742 5.082 4.340 -0.000 0.000 0.287 34 Q C -1.250 174.839 176.000 0.147 0.000 1.078 34 Q CA -0.927 54.926 55.803 0.085 0.000 0.793 34 Q CB 3.145 31.915 28.738 0.053 0.000 1.459 34 Q HN 0.475 nan 8.270 nan 0.000 0.422 35 V N 1.241 121.200 119.914 0.076 0.000 2.617 35 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 35 V C -0.359 175.771 176.094 0.060 0.000 1.048 35 V CA -0.116 62.238 62.300 0.090 0.000 0.964 35 V CB 1.791 33.620 31.823 0.009 0.000 1.004 35 V HN 0.936 nan 8.190 nan 0.000 0.466 36 S N 5.397 121.149 115.700 0.086 0.000 2.580 36 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 36 S C -0.593 174.031 174.600 0.041 0.000 1.329 36 S CA -0.602 57.648 58.200 0.083 0.000 1.036 36 S CB 1.334 64.601 63.200 0.112 0.000 0.919 36 S HN 0.757 nan 8.310 nan 0.000 0.515 37 V N 2.508 122.470 119.914 0.081 0.000 2.409 37 V HA 0.422 4.541 4.120 -0.000 0.000 0.291 37 V C 0.163 176.400 176.094 0.238 0.000 1.020 37 V CA -0.737 61.572 62.300 0.016 0.000 0.848 37 V CB 1.276 32.994 31.823 -0.176 0.000 0.990 37 V HN 0.979 nan 8.190 nan 0.000 0.430 38 S N 2.742 118.573 115.700 0.218 0.000 2.562 38 S HA 0.453 4.923 4.470 -0.000 0.000 0.275 38 S C -0.233 174.730 174.600 0.604 0.000 1.281 38 S CA -0.346 58.141 58.200 0.479 0.000 1.045 38 S CB 0.332 63.862 63.200 0.549 0.000 0.962 38 S HN 0.772 nan 8.310 nan 0.000 0.503 39 H N 1.109 120.523 119.070 0.574 0.000 2.707 39 H HA 0.490 5.046 4.556 -0.000 0.000 0.359 39 H C 0.652 176.308 175.328 0.547 0.000 1.113 39 H CA 0.672 57.059 56.048 0.564 0.000 1.422 39 H CB 0.901 30.985 29.762 0.537 0.000 1.443 39 H HN 0.484 nan 8.280 nan 0.000 0.591 40 T N -0.212 114.602 114.554 0.433 0.000 2.853 40 T HA 0.249 4.599 4.350 -0.000 0.000 0.311 40 T C 0.684 175.403 174.700 0.032 0.000 1.307 40 T CA -0.148 61.959 62.100 0.010 0.000 1.019 40 T CB 0.856 69.436 68.868 -0.479 0.000 1.264 40 T HN 0.737 nan 8.240 nan 0.000 0.497 41 T N -0.183 114.214 114.554 -0.262 0.000 3.023 41 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 41 T C 0.837 175.457 174.700 -0.134 0.000 1.038 41 T CA -0.318 61.697 62.100 -0.141 0.000 0.962 41 T CB -0.176 68.538 68.868 -0.257 0.000 1.018 41 T HN 0.779 nan 8.240 nan 0.000 0.521 42 R N 0.944 121.327 120.500 -0.195 0.000 2.652 42 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 42 R C -0.357 175.965 176.300 0.037 0.000 1.129 42 R CA -0.758 55.286 56.100 -0.094 0.000 1.200 42 R CB 0.255 30.529 30.300 -0.044 0.000 1.146 42 R HN -0.017 nan 8.270 nan 0.000 0.581 43 Q N 1.545 121.338 119.800 -0.012 0.000 2.288 43 Q HA 0.256 4.596 4.340 -0.000 0.000 0.258 43 Q C -2.024 173.870 176.000 -0.176 0.000 0.957 43 Q CA -1.975 53.772 55.803 -0.092 0.000 0.919 43 Q CB 1.330 30.024 28.738 -0.073 0.000 1.185 43 Q HN 0.544 nan 8.270 nan 0.000 0.408 44 P HA 0.115 nan 4.420 nan 0.000 0.271 44 P C -0.255 176.888 177.300 -0.261 0.000 1.220 44 P CA 0.098 62.763 63.100 -0.726 0.000 0.768 44 P CB 0.940 31.900 31.700 -1.233 0.000 0.848 45 R N 3.456 123.896 120.500 -0.100 0.000 2.584 45 R HA 0.415 4.755 4.340 -0.000 0.000 0.253 45 R C -1.859 174.402 176.300 -0.064 0.000 1.251 45 R CA -1.553 54.518 56.100 -0.048 0.000 1.129 45 R CB -1.070 29.235 30.300 0.008 0.000 1.239 45 R HN 0.360 nan 8.270 nan 0.000 0.595 46 P HA 0.055 nan 4.420 nan 0.000 0.268 46 P C 0.297 177.564 177.300 -0.054 0.000 1.204 46 P CA 0.767 63.842 63.100 -0.042 0.000 0.768 46 P CB 0.766 32.449 31.700 -0.028 0.000 0.842 47 G N 1.971 110.746 108.800 -0.042 0.000 2.417 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 47 G C 0.095 174.961 174.900 -0.058 0.000 1.103 47 G CA -0.276 44.798 45.100 -0.043 0.000 0.647 47 G HN 0.593 nan 8.290 nan 0.000 0.512 48 E N 0.720 120.851 120.200 -0.115 0.000 2.465 48 E HA 0.355 4.705 4.350 -0.000 0.000 0.260 48 E C -0.189 176.516 176.600 0.175 0.000 0.980 48 E CA 0.636 57.016 56.400 -0.032 0.000 0.927 48 E CB 2.088 31.846 29.700 0.097 0.000 0.934 48 E HN 0.685 nan 8.360 nan 0.000 0.459 49 V N 4.369 124.507 119.914 0.374 0.000 2.656 49 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 49 V C -0.428 175.914 176.094 0.413 0.000 1.051 49 V CA -0.821 61.671 62.300 0.320 0.000 0.893 49 V CB 1.792 33.734 31.823 0.199 0.000 0.999 49 V HN 0.796 nan 8.190 nan 0.000 0.426 50 H N 5.346 124.617 119.070 0.335 0.000 3.091 50 H HA 0.333 4.889 4.556 -0.000 0.000 0.289 50 H C 1.050 176.367 175.328 -0.019 0.000 0.995 50 H CA 1.539 57.749 56.048 0.271 0.000 1.461 50 H CB 0.735 30.681 29.762 0.306 0.000 1.510 50 H HN 1.305 nan 8.280 nan 0.000 0.546 51 G N 4.061 112.438 108.800 -0.705 0.000 2.253 51 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 51 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 51 G C 0.827 175.415 174.900 -0.519 0.000 0.997 51 G CA 0.316 44.936 45.100 -0.801 0.000 0.640 51 G HN 0.586 nan 8.290 nan 0.000 0.496 52 E N -0.968 119.043 120.200 -0.315 0.000 2.290 52 E HA 0.237 4.586 4.350 -0.000 0.000 0.195 52 E C 1.765 178.164 176.600 -0.335 0.000 0.938 52 E CA 0.087 56.329 56.400 -0.263 0.000 1.018 52 E CB 0.403 30.023 29.700 -0.134 0.000 1.042 52 E HN 0.503 nan 8.360 nan 0.000 0.483 53 H N -1.768 117.226 119.070 -0.127 0.000 2.525 53 H HA 0.205 4.760 4.556 -0.000 0.000 0.275 53 H C -0.537 174.517 175.328 -0.456 0.000 0.984 53 H CA 0.744 56.692 56.048 -0.166 0.000 1.264 53 H CB 0.591 30.410 29.762 0.096 0.000 1.432 53 H HN 0.030 nan 8.280 nan 0.000 0.549 54 Y N -2.328 117.802 120.300 -0.283 0.000 2.818 54 Y HA 0.195 4.745 4.550 -0.000 0.000 0.341 54 Y C -1.494 173.963 175.900 -0.738 0.000 1.283 54 Y CA -1.525 56.215 58.100 -0.600 0.000 1.075 54 Y CB 0.866 38.601 38.460 -1.209 0.000 1.370 54 Y HN -0.201 nan 8.280 nan 0.000 0.448 55 F N 2.303 122.099 119.950 -0.258 0.000 2.366 55 F HA 0.404 4.930 4.527 -0.000 0.000 0.328 55 F C -0.811 175.015 175.800 0.043 0.000 1.180 55 F CA -0.564 57.288 58.000 -0.247 0.000 1.232 55 F CB -0.003 38.534 39.000 -0.773 0.000 1.513 55 F HN 0.168 nan 8.300 nan 0.000 0.540 56 F N 2.493 122.797 119.950 0.589 0.000 2.538 56 F HA 0.248 4.775 4.527 -0.000 0.000 0.382 56 F C 0.558 176.497 175.800 0.232 0.000 1.069 56 F CA -0.417 57.773 58.000 0.317 0.000 1.138 56 F CB -0.086 39.035 39.000 0.201 0.000 1.068 56 F HN 0.013 nan 8.300 nan 0.000 0.556 57 V N 0.770 120.923 119.914 0.398 0.000 2.960 57 V HA 0.553 4.673 4.120 -0.000 0.000 0.315 57 V C -0.263 175.984 176.094 0.255 0.000 1.087 57 V CA -1.359 61.132 62.300 0.320 0.000 0.982 57 V CB 1.810 33.877 31.823 0.407 0.000 1.039 57 V HN 0.516 nan 8.190 nan 0.000 0.437 58 N N 0.491 119.307 118.700 0.193 0.000 2.503 58 N HA 0.167 4.906 4.740 -0.000 0.000 0.267 58 N C 0.936 176.570 175.510 0.207 0.000 1.214 58 N CA 0.207 53.354 53.050 0.162 0.000 0.959 58 N CB 0.726 39.284 38.487 0.119 0.000 1.142 58 N HN 1.100 nan 8.380 nan 0.000 0.455 59 H N 1.260 120.379 119.070 0.082 0.000 2.325 59 H HA -0.191 4.365 4.556 -0.000 0.000 0.293 59 H C 0.676 176.106 175.328 0.170 0.000 1.106 59 H CA 2.291 58.395 56.048 0.093 0.000 1.247 59 H CB 0.347 30.112 29.762 0.005 0.000 1.359 59 H HN 0.579 nan 8.280 nan 0.000 0.488 60 D N -0.274 120.237 120.400 0.184 0.000 2.123 60 D HA -0.105 4.534 4.640 -0.000 0.000 0.200 60 D C 2.075 178.427 176.300 0.085 0.000 0.976 60 D CA 1.137 55.208 54.000 0.119 0.000 0.831 60 D CB -0.154 40.723 40.800 0.129 0.000 0.974 60 D HN 0.493 nan 8.370 nan 0.000 0.469 61 E N 0.421 120.690 120.200 0.115 0.000 2.085 61 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 61 E C 1.737 178.400 176.600 0.105 0.000 0.994 61 E CA 0.571 57.030 56.400 0.099 0.000 0.801 61 E CB -0.350 29.427 29.700 0.128 0.000 0.743 61 E HN 0.230 nan 8.360 nan 0.000 0.453 62 F N 1.092 121.057 119.950 0.025 0.000 2.146 62 F HA -0.161 4.365 4.527 -0.000 0.000 0.298 62 F C 1.917 177.674 175.800 -0.072 0.000 1.096 62 F CA 1.291 59.314 58.000 0.039 0.000 1.275 62 F CB 0.169 39.183 39.000 0.023 0.000 1.008 62 F HN -0.135 nan 8.300 nan 0.000 0.480 63 K N 0.614 121.074 120.400 0.099 0.000 2.057 63 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 63 K C 1.912 178.487 176.600 -0.043 0.000 1.050 63 K CA 1.712 57.984 56.287 -0.025 0.000 0.935 63 K CB -0.556 31.912 32.500 -0.053 0.000 0.715 63 K HN 0.423 nan 8.250 nan 0.000 0.439 64 E N 0.481 120.666 120.200 -0.025 0.000 2.114 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 64 E C 2.134 178.679 176.600 -0.092 0.000 1.008 64 E CA 1.588 57.959 56.400 -0.047 0.000 0.810 64 E CB -0.202 29.473 29.700 -0.041 0.000 0.739 64 E HN 0.276 nan 8.360 nan 0.000 0.456 65 M N 0.291 119.814 119.600 -0.129 0.000 2.062 65 M HA -0.128 4.351 4.480 -0.000 0.000 0.259 65 M C 2.470 178.693 176.300 -0.129 0.000 1.076 65 M CA 1.372 56.541 55.300 -0.219 0.000 1.122 65 M CB -0.381 31.971 32.600 -0.413 0.000 1.312 65 M HN 0.077 nan 8.290 nan 0.000 0.412 66 I N 0.143 120.648 120.570 -0.108 0.000 2.182 66 I HA -0.413 3.757 4.170 -0.000 0.000 0.248 66 I C 2.768 178.816 176.117 -0.115 0.000 1.073 66 I CA 1.805 62.967 61.300 -0.231 0.000 1.335 66 I CB -0.749 36.980 38.000 -0.451 0.000 1.031 66 I HN 0.451 nan 8.210 nan 0.000 0.420 67 S N 1.974 117.618 115.700 -0.092 0.000 2.351 67 S HA -0.245 4.224 4.470 -0.000 0.000 0.220 67 S C 1.960 176.528 174.600 -0.053 0.000 1.035 67 S CA 1.710 59.876 58.200 -0.057 0.000 1.031 67 S CB -0.342 62.830 63.200 -0.047 0.000 0.928 67 S HN 0.611 nan 8.310 nan 0.000 0.433 68 R N 0.652 121.108 120.500 -0.074 0.000 2.423 68 R HA 0.211 4.550 4.340 -0.000 0.000 0.248 68 R C -0.088 176.162 176.300 -0.084 0.000 1.019 68 R CA 0.565 56.618 56.100 -0.077 0.000 1.119 68 R CB -0.793 29.452 30.300 -0.091 0.000 1.176 68 R HN 0.265 nan 8.270 nan 0.000 0.526 69 D N 0.349 120.713 120.400 -0.059 0.000 2.735 69 D HA -0.200 4.440 4.640 -0.000 0.000 0.235 69 D C 0.259 176.507 176.300 -0.087 0.000 1.175 69 D CA 0.951 54.932 54.000 -0.031 0.000 0.683 69 D CB -0.587 40.204 40.800 -0.015 0.000 1.008 69 D HN 0.633 nan 8.370 nan 0.000 0.416 70 A N 0.403 123.112 122.820 -0.185 0.000 2.220 70 A HA 0.224 4.544 4.320 -0.000 0.000 0.211 70 A C 0.710 178.042 177.584 -0.420 0.000 1.176 70 A CA -0.002 51.831 52.037 -0.340 0.000 0.834 70 A CB 0.279 18.977 19.000 -0.503 0.000 0.868 70 A HN 0.212 nan 8.150 nan 0.000 0.488 71 F N -1.470 118.369 119.950 -0.186 0.000 2.370 71 F HA 0.438 4.964 4.527 -0.000 0.000 0.324 71 F C 1.023 176.799 175.800 -0.039 0.000 1.116 71 F CA -0.581 57.344 58.000 -0.124 0.000 1.123 71 F CB 1.118 40.077 39.000 -0.068 0.000 1.238 71 F HN -0.056 nan 8.300 nan 0.000 0.536 72 L N 0.804 122.153 121.223 0.209 0.000 2.616 72 L HA 0.239 4.579 4.340 -0.000 0.000 0.229 72 L C -0.571 176.355 176.870 0.095 0.000 1.110 72 L CA 0.563 55.467 54.840 0.107 0.000 0.884 72 L CB -0.723 41.378 42.059 0.070 0.000 1.115 72 L HN 0.752 nan 8.230 nan 0.000 0.481 73 E N -1.406 118.885 120.200 0.151 0.000 2.393 73 E HA 0.411 4.761 4.350 -0.000 0.000 0.282 73 E C -1.064 175.551 176.600 0.026 0.000 1.096 73 E CA -0.867 55.540 56.400 0.012 0.000 0.866 73 E CB 0.658 30.361 29.700 0.006 0.000 1.232 73 E HN 0.145 nan 8.360 nan 0.000 0.431 74 H N 0.273 119.288 119.070 -0.091 0.000 3.112 74 H HA 0.861 5.417 4.556 -0.000 0.000 0.347 74 H C -1.730 173.563 175.328 -0.059 0.000 1.188 74 H CA -0.698 55.264 56.048 -0.143 0.000 1.240 74 H CB 0.770 30.272 29.762 -0.433 0.000 1.920 74 H HN 1.044 nan 8.280 nan 0.000 0.535 75 A N 1.707 124.616 122.820 0.148 0.000 2.524 75 A HA 0.572 4.892 4.320 -0.000 0.000 0.286 75 A C -1.074 176.693 177.584 0.305 0.000 1.203 75 A CA -0.845 51.281 52.037 0.148 0.000 0.736 75 A CB 2.300 21.352 19.000 0.087 0.000 1.322 75 A HN 0.742 nan 8.150 nan 0.000 0.424 76 E N 0.232 120.600 120.200 0.279 0.000 2.182 76 E HA 0.567 4.917 4.350 -0.000 0.000 0.258 76 E C -1.769 174.954 176.600 0.205 0.000 0.879 76 E CA -0.331 56.243 56.400 0.290 0.000 0.754 76 E CB 1.482 31.341 29.700 0.264 0.000 1.162 76 E HN 0.410 nan 8.360 nan 0.000 0.419 77 V N 5.761 125.836 119.914 0.269 0.000 2.604 77 V HA 0.200 4.320 4.120 -0.000 0.000 0.305 77 V C 0.424 176.731 176.094 0.355 0.000 1.043 77 V CA -0.611 61.880 62.300 0.318 0.000 0.888 77 V CB 1.160 33.181 31.823 0.330 0.000 0.995 77 V HN 0.922 nan 8.190 nan 0.000 0.429 78 F N 2.603 122.588 119.950 0.058 0.000 3.042 78 F HA -0.282 4.245 4.527 -0.000 0.000 0.260 78 F C 0.943 176.751 175.800 0.013 0.000 0.956 78 F CA 1.136 59.157 58.000 0.035 0.000 0.859 78 F CB -1.246 37.776 39.000 0.037 0.000 0.879 78 F HN 1.040 nan 8.300 nan 0.000 0.664 79 G N -0.480 108.159 108.800 -0.268 0.000 2.421 79 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.188 79 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.188 79 G C -0.222 174.417 174.900 -0.434 0.000 1.001 79 G CA -0.085 44.791 45.100 -0.373 0.000 0.693 79 G HN 0.686 nan 8.290 nan 0.000 0.479 80 N N -0.966 117.479 118.700 -0.424 0.000 2.619 80 N HA 0.716 5.456 4.740 -0.000 0.000 0.294 80 N C -0.949 174.288 175.510 -0.455 0.000 1.279 80 N CA -0.656 52.096 53.050 -0.496 0.000 0.867 80 N CB 1.127 39.312 38.487 -0.503 0.000 1.329 80 N HN 0.210 nan 8.380 nan 0.000 0.557 81 Y N -0.257 119.657 120.300 -0.643 0.000 2.419 81 Y HA 0.490 5.039 4.550 -0.000 0.000 0.328 81 Y C -0.849 174.488 175.900 -0.938 0.000 1.162 81 Y CA -0.639 56.983 58.100 -0.796 0.000 1.174 81 Y CB 1.159 38.681 38.460 -1.565 0.000 1.228 81 Y HN 0.370 nan 8.280 nan 0.000 0.473 82 Y N 0.119 120.444 120.300 0.041 0.000 2.441 82 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 82 Y C 0.111 176.216 175.900 0.341 0.000 1.061 82 Y CA -1.073 57.171 58.100 0.239 0.000 1.032 82 Y CB 2.239 40.819 38.460 0.200 0.000 1.266 82 Y HN 0.665 nan 8.280 nan 0.000 0.441 83 G N 0.192 109.326 108.800 0.557 0.000 2.690 83 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 83 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 83 G C -1.529 173.706 174.900 0.558 0.000 1.403 83 G CA -1.038 44.222 45.100 0.268 0.000 0.864 83 G HN 0.328 nan 8.290 nan 0.000 0.480 84 T N 0.725 115.602 114.554 0.539 0.000 2.893 84 T HA 0.450 4.800 4.350 -0.000 0.000 0.324 84 T C 0.520 175.414 174.700 0.323 0.000 1.082 84 T CA -0.259 62.087 62.100 0.411 0.000 0.983 84 T CB 0.982 70.000 68.868 0.250 0.000 1.005 84 T HN 0.756 nan 8.240 nan 0.000 0.475 85 S N 2.679 118.464 115.700 0.142 0.000 2.546 85 S HA 0.054 4.524 4.470 -0.000 0.000 0.290 85 S C 1.576 176.103 174.600 -0.123 0.000 1.290 85 S CA -0.393 57.639 58.200 -0.281 0.000 1.069 85 S CB 0.470 63.464 63.200 -0.342 0.000 0.846 85 S HN 0.741 nan 8.310 nan 0.000 0.495 86 R N 2.958 123.355 120.500 -0.172 0.000 2.090 86 R HA -0.067 4.273 4.340 -0.000 0.000 0.228 86 R C 2.180 178.420 176.300 -0.101 0.000 1.110 86 R CA 1.525 57.567 56.100 -0.096 0.000 0.973 86 R CB -0.318 29.926 30.300 -0.093 0.000 0.869 86 R HN 0.946 nan 8.270 nan 0.000 0.440 87 E N 0.236 120.342 120.200 -0.157 0.000 2.058 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 87 E C 1.695 178.244 176.600 -0.085 0.000 0.997 87 E CA 1.381 57.703 56.400 -0.130 0.000 0.801 87 E CB -0.097 29.497 29.700 -0.176 0.000 0.746 87 E HN 0.429 nan 8.360 nan 0.000 0.450 88 A N 0.723 123.491 122.820 -0.086 0.000 1.902 88 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 88 A C 2.103 179.708 177.584 0.035 0.000 1.181 88 A CA 1.396 53.428 52.037 -0.009 0.000 0.623 88 A CB -0.500 18.521 19.000 0.035 0.000 0.818 88 A HN 0.299 nan 8.150 nan 0.000 0.443 89 I N -0.092 120.492 120.570 0.024 0.000 2.163 89 I HA -0.179 3.991 4.170 -0.000 0.000 0.240 89 I C 2.364 178.486 176.117 0.008 0.000 1.081 89 I CA 1.663 62.980 61.300 0.028 0.000 1.353 89 I CB -0.485 37.531 38.000 0.027 0.000 1.054 89 I HN 0.404 nan 8.210 nan 0.000 0.407 90 E N -0.313 119.880 120.200 -0.013 0.000 2.118 90 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 90 E C 2.194 178.788 176.600 -0.010 0.000 0.992 90 E CA 1.105 57.494 56.400 -0.019 0.000 0.804 90 E CB -0.151 29.527 29.700 -0.036 0.000 0.741 90 E HN 0.541 nan 8.360 nan 0.000 0.458 91 Q N 0.116 119.912 119.800 -0.006 0.000 2.084 91 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 91 Q C 2.349 178.359 176.000 0.017 0.000 0.978 91 Q CA 1.436 57.242 55.803 0.003 0.000 0.844 91 Q CB 0.097 28.839 28.738 0.007 0.000 0.898 91 Q HN 0.198 nan 8.270 nan 0.000 0.426 92 V N 0.985 120.916 119.914 0.027 0.000 2.323 92 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 92 V C 2.223 178.336 176.094 0.031 0.000 1.041 92 V CA 1.300 63.622 62.300 0.037 0.000 1.025 92 V CB -0.503 31.349 31.823 0.049 0.000 0.656 92 V HN 0.352 nan 8.190 nan 0.000 0.451 93 L N 0.436 121.671 121.223 0.020 0.000 2.127 93 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 93 L C 2.702 179.580 176.870 0.012 0.000 1.089 93 L CA 1.450 56.297 54.840 0.012 0.000 0.757 93 L CB -0.857 41.200 42.059 -0.002 0.000 0.899 93 L HN 0.382 nan 8.230 nan 0.000 0.434 94 A N 0.222 123.048 122.820 0.009 0.000 1.972 94 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 94 A C 2.326 179.919 177.584 0.014 0.000 1.169 94 A CA 2.029 54.070 52.037 0.007 0.000 0.635 94 A CB -0.781 18.220 19.000 0.002 0.000 0.810 94 A HN 0.524 nan 8.150 nan 0.000 0.446 95 T N -4.290 110.277 114.554 0.023 0.000 3.148 95 T HA 0.380 4.730 4.350 -0.000 0.000 0.253 95 T C 1.288 176.011 174.700 0.038 0.000 1.134 95 T CA 1.058 63.176 62.100 0.030 0.000 1.051 95 T CB -0.131 68.761 68.868 0.041 0.000 0.959 95 T HN 1.712 nan 8.240 nan 0.000 0.525 96 G N 0.519 109.340 108.800 0.035 0.000 2.132 96 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 96 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 96 G C -0.081 174.854 174.900 0.059 0.000 1.000 96 G CA -0.113 45.011 45.100 0.040 0.000 0.693 96 G HN 0.691 nan 8.290 nan 0.000 0.515 97 V N 0.568 120.519 119.914 0.062 0.000 2.617 97 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 97 V C 0.198 176.335 176.094 0.072 0.000 1.048 97 V CA -0.878 61.467 62.300 0.075 0.000 0.964 97 V CB 1.701 33.568 31.823 0.074 0.000 1.004 97 V HN 0.234 nan 8.190 nan 0.000 0.466 98 D N 2.210 122.672 120.400 0.102 0.000 2.256 98 D HA 0.445 5.085 4.640 -0.000 0.000 0.250 98 D C -0.465 175.906 176.300 0.118 0.000 1.093 98 D CA 0.055 54.129 54.000 0.124 0.000 0.882 98 D CB 1.898 42.834 40.800 0.226 0.000 1.185 98 D HN 0.225 nan 8.370 nan 0.000 0.437 99 V N 3.008 122.951 119.914 0.048 0.000 2.513 99 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 99 V C -0.461 175.613 176.094 -0.034 0.000 1.035 99 V CA -0.754 61.583 62.300 0.061 0.000 0.889 99 V CB 1.234 33.084 31.823 0.044 0.000 0.988 99 V HN 0.345 nan 8.190 nan 0.000 0.440 100 F N 4.766 124.785 119.950 0.114 0.000 2.388 100 F HA 0.537 5.064 4.527 -0.000 0.000 0.358 100 F C -0.013 175.835 175.800 0.080 0.000 1.122 100 F CA -0.273 57.790 58.000 0.106 0.000 1.056 100 F CB 1.394 40.416 39.000 0.037 0.000 1.155 100 F HN 0.241 nan 8.300 nan 0.000 0.461 101 L N 4.493 125.842 121.223 0.211 0.000 2.280 101 L HA 0.379 4.719 4.340 -0.000 0.000 0.287 101 L C -0.845 176.127 176.870 0.169 0.000 1.023 101 L CA -0.575 54.361 54.840 0.161 0.000 0.819 101 L CB 0.784 42.916 42.059 0.121 0.000 1.212 101 L HN 0.441 nan 8.230 nan 0.000 0.420 102 D N 6.773 127.254 120.400 0.135 0.000 2.396 102 D HA 0.491 5.131 4.640 -0.000 0.000 0.225 102 D C -0.505 175.849 176.300 0.091 0.000 1.121 102 D CA -0.070 53.994 54.000 0.107 0.000 0.853 102 D CB 0.589 41.431 40.800 0.069 0.000 1.043 102 D HN 0.456 nan 8.370 nan 0.000 0.500 103 I N -0.148 120.481 120.570 0.099 0.000 3.458 103 I HA 0.516 4.685 4.170 -0.000 0.000 0.316 103 I C -0.344 175.830 176.117 0.094 0.000 1.202 103 I CA -1.134 60.216 61.300 0.084 0.000 0.929 103 I CB 1.602 39.652 38.000 0.084 0.000 1.340 103 I HN 0.093 nan 8.210 nan 0.000 0.481 104 D N 1.036 121.471 120.400 0.058 0.000 2.466 104 D HA 0.046 4.686 4.640 -0.000 0.000 0.262 104 D C 0.855 177.225 176.300 0.116 0.000 1.177 104 D CA -0.598 53.450 54.000 0.080 0.000 1.035 104 D CB 0.708 41.475 40.800 -0.054 0.000 1.105 104 D HN 0.948 nan 8.370 nan 0.000 0.551 105 W N -0.231 121.158 121.300 0.149 0.000 2.425 105 W HA -0.118 4.542 4.660 -0.000 0.000 0.277 105 W C 1.293 177.788 176.519 -0.040 0.000 1.231 105 W CA 0.307 57.716 57.345 0.107 0.000 1.248 105 W CB -0.899 28.529 29.460 -0.054 0.000 1.117 105 W HN 0.324 nan 8.180 nan 0.000 0.568 106 Q N 1.009 120.263 119.800 -0.910 0.000 1.990 106 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 106 Q C 2.771 178.583 176.000 -0.313 0.000 0.980 106 Q CA 2.098 57.414 55.803 -0.811 0.000 0.832 106 Q CB -0.959 27.234 28.738 -0.908 0.000 0.897 106 Q HN 0.434 nan 8.270 nan 0.000 0.427 107 G N 1.031 109.703 108.800 -0.214 0.000 2.440 107 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 107 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 107 G C 1.538 176.423 174.900 -0.025 0.000 1.154 107 G CA 1.192 46.241 45.100 -0.085 0.000 0.767 107 G HN 0.426 nan 8.290 nan 0.000 0.552 108 A N 0.670 123.502 122.820 0.021 0.000 1.859 108 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 108 A C 2.336 179.912 177.584 -0.015 0.000 1.209 108 A CA 2.222 54.287 52.037 0.048 0.000 0.639 108 A CB -0.711 18.367 19.000 0.129 0.000 0.835 108 A HN 0.453 nan 8.150 nan 0.000 0.450 109 Q N -0.929 118.864 119.800 -0.013 0.000 2.135 109 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 109 Q C 2.375 178.359 176.000 -0.026 0.000 0.981 109 Q CA 1.683 57.477 55.803 -0.015 0.000 0.856 109 Q CB -0.212 28.547 28.738 0.035 0.000 0.902 109 Q HN 0.775 nan 8.270 nan 0.000 0.425 110 Q N 0.076 119.850 119.800 -0.042 0.000 2.084 110 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 110 Q C 2.046 178.031 176.000 -0.026 0.000 0.978 110 Q CA 1.187 56.963 55.803 -0.045 0.000 0.844 110 Q CB -0.059 28.636 28.738 -0.071 0.000 0.898 110 Q HN 0.451 nan 8.270 nan 0.000 0.426 111 I N -0.127 120.433 120.570 -0.016 0.000 2.277 111 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 111 I C 2.374 178.484 176.117 -0.012 0.000 1.094 111 I CA 0.642 61.939 61.300 -0.004 0.000 1.393 111 I CB -0.281 37.727 38.000 0.014 0.000 1.078 111 I HN 0.063 nan 8.210 nan 0.000 0.417 112 R N 0.465 120.953 120.500 -0.020 0.000 2.174 112 R HA -0.314 4.026 4.340 -0.000 0.000 0.253 112 R C 2.298 178.586 176.300 -0.021 0.000 1.165 112 R CA 2.106 58.189 56.100 -0.028 0.000 0.984 112 R CB -0.324 29.945 30.300 -0.051 0.000 0.873 112 R HN 0.364 nan 8.270 nan 0.000 0.456 113 Q N 0.895 120.683 119.800 -0.021 0.000 1.994 113 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 113 Q C 1.112 177.099 176.000 -0.022 0.000 0.976 113 Q CA 1.819 57.611 55.803 -0.019 0.000 0.828 113 Q CB 0.199 28.926 28.738 -0.019 0.000 0.894 113 Q HN 0.189 nan 8.270 nan 0.000 0.432 114 K N -0.992 119.395 120.400 -0.022 0.000 2.404 114 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 114 K C -0.178 176.400 176.600 -0.037 0.000 1.023 114 K CA 0.051 56.321 56.287 -0.028 0.000 1.094 114 K CB 0.651 33.138 32.500 -0.022 0.000 0.841 114 K HN 0.180 nan 8.250 nan 0.000 0.523 115 M N 1.698 121.281 119.600 -0.029 0.000 2.353 115 M HA 0.164 4.644 4.480 -0.000 0.000 0.218 115 M C -2.335 173.963 176.300 -0.004 0.000 1.044 115 M CA -1.526 53.756 55.300 -0.029 0.000 0.615 115 M CB 1.253 33.841 32.600 -0.020 0.000 1.531 115 M HN -0.184 nan 8.290 nan 0.000 0.378 116 P HA -0.082 nan 4.420 nan 0.000 0.226 116 P C 0.787 178.192 177.300 0.174 0.000 1.153 116 P CA 1.353 64.491 63.100 0.063 0.000 0.777 116 P CB 0.138 31.874 31.700 0.060 0.000 0.794 117 H N -0.093 118.946 119.070 -0.050 0.000 2.548 117 H HA 0.357 4.913 4.556 -0.000 0.000 0.265 117 H C 0.939 176.215 175.328 -0.087 0.000 0.969 117 H CA -0.430 55.582 56.048 -0.060 0.000 1.155 117 H CB -0.603 29.125 29.762 -0.057 0.000 1.394 117 H HN 0.101 nan 8.280 nan 0.000 0.570 118 A N 1.408 124.244 122.820 0.027 0.000 2.388 118 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 118 A C 0.410 177.957 177.584 -0.061 0.000 1.095 118 A CA -0.384 51.617 52.037 -0.061 0.000 0.791 118 A CB 0.427 19.400 19.000 -0.045 0.000 1.029 118 A HN 0.252 nan 8.150 nan 0.000 0.489 119 R N 0.984 121.413 120.500 -0.119 0.000 2.598 119 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 119 R C -0.468 175.912 176.300 0.133 0.000 0.984 119 R CA -0.262 55.846 56.100 0.013 0.000 0.999 119 R CB 1.673 32.008 30.300 0.058 0.000 1.114 119 R HN 0.850 nan 8.270 nan 0.000 0.493 120 S N 1.273 117.131 115.700 0.263 0.000 2.521 120 S HA 0.619 5.088 4.470 -0.000 0.000 0.295 120 S C -0.282 174.672 174.600 0.589 0.000 1.098 120 S CA -0.880 57.560 58.200 0.401 0.000 0.999 120 S CB 1.233 64.600 63.200 0.277 0.000 1.034 120 S HN 0.475 nan 8.310 nan 0.000 0.483 121 I N 2.720 123.626 120.570 0.560 0.000 2.436 121 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 121 I C -1.307 174.966 176.117 0.260 0.000 1.010 121 I CA -0.624 60.937 61.300 0.436 0.000 1.098 121 I CB 1.730 39.911 38.000 0.301 0.000 1.266 121 I HN 0.700 nan 8.210 nan 0.000 0.434 122 F N 7.104 127.055 119.950 0.002 0.000 2.444 122 F HA 0.617 5.144 4.527 -0.000 0.000 0.342 122 F C -0.559 175.200 175.800 -0.067 0.000 1.121 122 F CA -0.599 57.258 58.000 -0.239 0.000 0.997 122 F CB 1.108 39.813 39.000 -0.492 0.000 1.130 122 F HN 0.196 nan 8.300 nan 0.000 0.454 123 I N 6.410 126.775 120.570 -0.341 0.000 2.359 123 I HA 0.372 4.542 4.170 -0.000 0.000 0.294 123 I C -0.705 175.352 176.117 -0.101 0.000 0.987 123 I CA -0.155 61.060 61.300 -0.143 0.000 1.225 123 I CB 1.352 39.262 38.000 -0.151 0.000 1.366 123 I HN 0.436 nan 8.210 nan 0.000 0.466 124 L N 7.317 128.571 121.223 0.051 0.000 2.341 124 L HA 0.628 4.967 4.340 -0.000 0.000 0.267 124 L C -2.304 174.580 176.870 0.024 0.000 1.009 124 L CA -1.901 52.986 54.840 0.078 0.000 0.819 124 L CB 2.319 44.438 42.059 0.101 0.000 1.323 124 L HN 0.346 nan 8.230 nan 0.000 0.425 125 P HA 0.155 nan 4.420 nan 0.000 0.274 125 P C -2.337 174.966 177.300 0.005 0.000 1.231 125 P CA -1.333 61.773 63.100 0.011 0.000 0.790 125 P CB 0.332 32.040 31.700 0.012 0.000 0.951 126 P HA -0.033 nan 4.420 nan 0.000 0.229 126 P C 0.162 177.459 177.300 -0.006 0.000 1.160 126 P CA 0.930 64.030 63.100 -0.000 0.000 0.777 126 P CB 0.252 31.955 31.700 0.005 0.000 0.814 127 S N -2.720 112.977 115.700 -0.005 0.000 2.615 127 S HA 0.323 4.793 4.470 -0.000 0.000 0.268 127 S C 0.491 175.088 174.600 -0.006 0.000 1.146 127 S CA -0.840 57.355 58.200 -0.008 0.000 0.818 127 S CB 1.565 64.761 63.200 -0.006 0.000 1.111 127 S HN -0.175 nan 8.310 nan 0.000 0.465 128 K N 0.172 120.568 120.400 -0.008 0.000 2.148 128 K HA 0.182 4.502 4.320 -0.000 0.000 0.204 128 K C 1.634 178.234 176.600 -0.001 0.000 1.050 128 K CA 1.424 57.708 56.287 -0.004 0.000 0.942 128 K CB -0.457 32.039 32.500 -0.006 0.000 0.724 128 K HN 0.677 nan 8.250 nan 0.000 0.446 129 I N 0.718 121.287 120.570 -0.002 0.000 2.179 129 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 129 I C 2.328 178.445 176.117 0.000 0.000 1.088 129 I CA 1.279 62.579 61.300 -0.001 0.000 1.357 129 I CB -0.212 37.787 38.000 -0.002 0.000 1.051 129 I HN 0.237 nan 8.210 nan 0.000 0.409 130 E N 1.233 121.433 120.200 0.001 0.000 2.106 130 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 130 E C 1.983 178.585 176.600 0.004 0.000 0.984 130 E CA 1.117 57.518 56.400 0.003 0.000 0.806 130 E CB -0.235 29.468 29.700 0.004 0.000 0.750 130 E HN 0.299 nan 8.360 nan 0.000 0.458 131 L N 1.015 122.241 121.223 0.005 0.000 2.017 131 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 131 L C 1.907 178.781 176.870 0.006 0.000 1.073 131 L CA 2.628 57.472 54.840 0.007 0.000 0.745 131 L CB -1.085 40.979 42.059 0.010 0.000 0.894 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 D N -0.776 119.627 120.400 0.005 0.000 2.137 132 D HA -0.322 4.317 4.640 -0.000 0.000 0.189 132 D C 2.388 178.689 176.300 0.002 0.000 0.998 132 D CA 2.012 56.015 54.000 0.004 0.000 0.839 132 D CB -0.251 40.551 40.800 0.003 0.000 0.962 132 D HN 0.299 nan 8.370 nan 0.000 0.446 133 R N -0.136 120.364 120.500 0.001 0.000 2.112 133 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 133 R C 2.568 178.867 176.300 -0.003 0.000 1.137 133 R CA 1.750 57.849 56.100 -0.002 0.000 0.944 133 R CB -0.114 30.185 30.300 -0.002 0.000 0.857 133 R HN 0.228 nan 8.270 nan 0.000 0.435 134 R N 0.081 120.581 120.500 -0.001 0.000 2.081 134 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 134 R C 2.459 178.757 176.300 -0.004 0.000 1.131 134 R CA 1.432 57.530 56.100 -0.003 0.000 0.960 134 R CB -0.362 29.939 30.300 0.001 0.000 0.856 134 R HN 0.293 nan 8.270 nan 0.000 0.436 135 L N 0.444 121.668 121.223 0.000 0.000 2.131 135 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 135 L C 2.288 179.157 176.870 -0.001 0.000 1.092 135 L CA 1.160 56.001 54.840 0.001 0.000 0.759 135 L CB -0.291 41.772 42.059 0.007 0.000 0.903 135 L HN 0.150 nan 8.230 nan 0.000 0.435 136 R N 0.059 120.558 120.500 -0.002 0.000 2.341 136 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 136 R C 1.658 177.954 176.300 -0.007 0.000 1.082 136 R CA 0.479 56.577 56.100 -0.004 0.000 1.017 136 R CB -0.451 29.847 30.300 -0.003 0.000 0.860 136 R HN 0.533 nan 8.270 nan 0.000 0.473 137 G N 1.673 110.468 108.800 -0.009 0.000 2.704 137 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.344 137 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.344 137 G C 0.940 175.831 174.900 -0.015 0.000 1.200 137 G CA 1.115 46.207 45.100 -0.014 0.000 0.962 137 G HN 0.325 nan 8.290 nan 0.000 0.552 138 R N 2.317 122.809 120.500 -0.014 0.000 2.275 138 R HA 0.353 4.693 4.340 -0.000 0.000 0.199 138 R C 2.102 178.396 176.300 -0.011 0.000 0.989 138 R CA 1.807 57.899 56.100 -0.014 0.000 1.016 138 R CB -0.555 29.737 30.300 -0.014 0.000 0.918 138 R HN 2.105 nan 8.270 nan 0.000 0.473 139 G N -0.150 108.645 108.800 -0.009 0.000 2.157 139 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.239 139 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.239 139 G C -0.320 174.576 174.900 -0.006 0.000 0.982 139 G CA 0.210 45.305 45.100 -0.007 0.000 0.650 139 G HN 0.423 nan 8.290 nan 0.000 0.527 140 Q N 0.918 120.714 119.800 -0.006 0.000 2.788 140 Q HA 0.499 4.839 4.340 -0.000 0.000 0.261 140 Q C -1.101 174.896 176.000 -0.005 0.000 1.029 140 Q CA -0.367 55.433 55.803 -0.005 0.000 0.848 140 Q CB 1.212 29.947 28.738 -0.006 0.000 1.185 140 Q HN 0.379 nan 8.270 nan 0.000 0.482 141 D N 0.314 120.713 120.400 -0.003 0.000 2.661 141 D HA 0.199 4.839 4.640 -0.000 0.000 0.228 141 D C -0.644 175.656 176.300 -0.000 0.000 1.210 141 D CA -0.369 53.630 54.000 -0.002 0.000 0.826 141 D CB 2.192 42.990 40.800 -0.002 0.000 1.542 141 D HN 0.354 nan 8.370 nan 0.000 0.447 142 S N 0.765 116.466 115.700 0.001 0.000 2.549 142 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 142 S C 1.108 175.711 174.600 0.004 0.000 1.321 142 S CA -0.537 57.665 58.200 0.002 0.000 1.054 142 S CB 1.610 64.812 63.200 0.003 0.000 0.899 142 S HN 0.346 nan 8.310 nan 0.000 0.497 143 E N 1.832 122.035 120.200 0.004 0.000 2.331 143 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 143 E C 0.834 177.438 176.600 0.007 0.000 1.008 143 E CA 1.231 57.634 56.400 0.005 0.000 0.843 143 E CB -0.071 29.631 29.700 0.004 0.000 0.761 143 E HN 0.791 nan 8.360 nan 0.000 0.507 144 E N -0.644 119.561 120.200 0.007 0.000 2.472 144 E HA 0.011 4.360 4.350 -0.000 0.000 0.196 144 E C 1.726 178.332 176.600 0.011 0.000 1.033 144 E CA -0.005 56.401 56.400 0.010 0.000 0.886 144 E CB 0.511 30.217 29.700 0.010 0.000 0.944 144 E HN -0.031 nan 8.360 nan 0.000 0.492 145 V N 0.626 120.545 119.914 0.009 0.000 2.825 145 V HA -0.061 4.059 4.120 -0.000 0.000 0.246 145 V C 1.726 177.825 176.094 0.009 0.000 1.068 145 V CA 0.585 62.890 62.300 0.008 0.000 1.088 145 V CB -0.046 31.780 31.823 0.005 0.000 0.733 145 V HN 0.277 nan 8.190 nan 0.000 0.468 146 I N 1.143 121.717 120.570 0.008 0.000 2.202 146 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 146 I C 2.723 178.847 176.117 0.012 0.000 1.091 146 I CA 1.946 63.251 61.300 0.008 0.000 1.368 146 I CB -1.480 36.523 38.000 0.006 0.000 1.058 146 I HN 0.301 nan 8.210 nan 0.000 0.410 147 A N 0.402 123.229 122.820 0.012 0.000 1.972 147 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 147 A C 2.427 180.023 177.584 0.020 0.000 1.169 147 A CA 1.728 53.774 52.037 0.015 0.000 0.635 147 A CB -0.524 18.484 19.000 0.013 0.000 0.810 147 A HN 0.394 nan 8.150 nan 0.000 0.446 148 K N -0.729 119.684 120.400 0.021 0.000 2.167 148 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 148 K C 2.259 178.878 176.600 0.032 0.000 1.052 148 K CA 0.639 56.942 56.287 0.027 0.000 0.956 148 K CB -0.094 32.421 32.500 0.025 0.000 0.735 148 K HN 0.403 nan 8.250 nan 0.000 0.451 149 R N 0.016 120.531 120.500 0.026 0.000 2.062 149 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 149 R C 2.321 178.642 176.300 0.034 0.000 1.128 149 R CA 1.428 57.545 56.100 0.028 0.000 0.960 149 R CB -0.291 30.019 30.300 0.018 0.000 0.855 149 R HN 0.194 nan 8.270 nan 0.000 0.432 150 M N 0.985 120.602 119.600 0.028 0.000 2.108 150 M HA -0.103 4.376 4.480 -0.000 0.000 0.261 150 M C 2.088 178.410 176.300 0.036 0.000 1.066 150 M CA 1.867 57.185 55.300 0.029 0.000 1.107 150 M CB -0.324 32.288 32.600 0.020 0.000 1.356 150 M HN 0.116 nan 8.290 nan 0.000 0.406 151 A N -0.628 122.214 122.820 0.037 0.000 1.902 151 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 151 A C 2.191 179.811 177.584 0.061 0.000 1.181 151 A CA 2.020 54.083 52.037 0.042 0.000 0.623 151 A CB -0.975 18.049 19.000 0.039 0.000 0.818 151 A HN 0.740 nan 8.150 nan 0.000 0.443 152 Q N -0.801 119.041 119.800 0.069 0.000 2.119 152 Q HA -0.082 4.257 4.340 -0.000 0.000 0.201 152 Q C 2.208 178.277 176.000 0.115 0.000 0.972 152 Q CA 1.272 57.134 55.803 0.098 0.000 0.847 152 Q CB -0.303 28.487 28.738 0.087 0.000 0.903 152 Q HN 0.645 nan 8.270 nan 0.000 0.433 153 A N -0.195 122.678 122.820 0.089 0.000 1.858 153 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 153 A C 2.180 179.827 177.584 0.104 0.000 1.190 153 A CA 1.581 53.676 52.037 0.096 0.000 0.617 153 A CB -0.833 18.206 19.000 0.065 0.000 0.827 153 A HN 0.287 nan 8.150 nan 0.000 0.443 154 V N 0.071 120.027 119.914 0.070 0.000 2.332 154 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 154 V C 3.047 179.167 176.094 0.043 0.000 1.055 154 V CA 1.954 64.282 62.300 0.046 0.000 1.038 154 V CB -1.382 30.454 31.823 0.022 0.000 0.651 154 V HN 0.622 nan 8.190 nan 0.000 0.450 155 A N -0.158 122.700 122.820 0.064 0.000 1.940 155 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 155 A C 2.209 179.851 177.584 0.096 0.000 1.176 155 A CA 2.244 54.318 52.037 0.062 0.000 0.631 155 A CB -0.474 18.601 19.000 0.125 0.000 0.814 155 A HN 0.564 nan 8.150 nan 0.000 0.446 156 E N -0.440 119.885 120.200 0.208 0.000 2.107 156 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 156 E C 1.969 178.795 176.600 0.376 0.000 0.982 156 E CA 1.178 57.790 56.400 0.353 0.000 0.809 156 E CB -0.275 29.644 29.700 0.365 0.000 0.756 156 E HN 0.615 nan 8.360 nan 0.000 0.459 157 M N -0.160 119.601 119.600 0.267 0.000 2.460 157 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 157 M C 1.936 178.245 176.300 0.015 0.000 1.071 157 M CA 0.718 56.140 55.300 0.203 0.000 1.096 157 M CB 0.086 32.768 32.600 0.135 0.000 1.408 157 M HN 0.013 nan 8.290 nan 0.000 0.463 158 S N -0.624 115.038 115.700 -0.065 0.000 2.399 158 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 158 S C 1.356 175.754 174.600 -0.337 0.000 1.022 158 S CA 0.913 58.978 58.200 -0.226 0.000 0.983 158 S CB -0.492 62.446 63.200 -0.438 0.000 0.803 158 S HN 0.536 nan 8.310 nan 0.000 0.480 159 H N 0.292 119.253 119.070 -0.182 0.000 2.536 159 H HA 0.078 4.634 4.556 -0.000 0.000 0.276 159 H C 1.630 176.875 175.328 -0.139 0.000 1.019 159 H CA 0.405 56.362 56.048 -0.153 0.000 1.159 159 H CB -0.352 29.366 29.762 -0.072 0.000 1.373 159 H HN 0.727 nan 8.280 nan 0.000 0.584 160 Y N 0.811 120.851 120.300 -0.433 0.000 2.165 160 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 160 Y C 2.406 178.219 175.900 -0.144 0.000 1.155 160 Y CA 1.103 58.758 58.100 -0.743 0.000 1.164 160 Y CB -0.505 37.481 38.460 -0.791 0.000 0.978 160 Y HN 0.055 nan 8.280 nan 0.000 0.513 161 A N 0.892 123.070 122.820 -1.069 0.000 2.125 161 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 161 A C 1.929 179.364 177.584 -0.248 0.000 1.156 161 A CA 1.432 53.019 52.037 -0.749 0.000 0.671 161 A CB -0.739 17.788 19.000 -0.787 0.000 0.794 161 A HN 0.719 nan 8.150 nan 0.000 0.459 162 E N -1.578 118.554 120.200 -0.113 0.000 2.418 162 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 162 E C -0.483 176.019 176.600 -0.163 0.000 1.026 162 E CA 0.222 56.550 56.400 -0.119 0.000 0.862 162 E CB -0.068 29.553 29.700 -0.131 0.000 0.799 162 E HN 0.773 nan 8.360 nan 0.000 0.518 163 Y N 0.511 120.804 120.300 -0.013 0.000 2.403 163 Y HA 0.073 4.623 4.550 -0.001 0.000 0.323 163 Y C 1.307 177.228 175.900 0.035 0.000 1.226 163 Y CA -0.745 57.406 58.100 0.084 0.000 1.235 163 Y CB 0.809 39.401 38.460 0.219 0.000 1.248 163 Y HN -0.179 nan 8.280 nan 0.000 0.489 164 D N 0.117 120.634 120.400 0.196 0.000 2.149 164 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 164 D C -0.481 175.713 176.300 -0.175 0.000 0.967 164 D CA 1.571 55.536 54.000 -0.057 0.000 0.848 164 D CB 0.062 40.790 40.800 -0.120 0.000 0.998 164 D HN 0.381 nan 8.370 nan 0.000 0.474 165 Y N -0.445 119.985 120.300 0.217 0.000 2.509 165 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 165 Y C -0.332 175.695 175.900 0.212 0.000 1.038 165 Y CA -1.225 56.985 58.100 0.183 0.000 1.089 165 Y CB 1.894 40.451 38.460 0.162 0.000 1.241 165 Y HN -0.250 nan 8.280 nan 0.000 0.468 166 L N 3.691 125.112 121.223 0.330 0.000 2.406 166 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 166 L C -1.631 175.351 176.870 0.187 0.000 0.980 166 L CA -0.403 54.598 54.840 0.267 0.000 0.831 166 L CB 0.938 43.144 42.059 0.245 0.000 1.253 166 L HN 0.553 nan 8.230 nan 0.000 0.406 167 I N 5.713 126.370 120.570 0.145 0.000 2.354 167 I HA 0.368 4.537 4.170 -0.000 0.000 0.292 167 I C -0.572 175.573 176.117 0.047 0.000 0.989 167 I CA -0.995 60.347 61.300 0.070 0.000 1.188 167 I CB 1.901 39.912 38.000 0.018 0.000 1.342 167 I HN 0.256 nan 8.210 nan 0.000 0.457 168 V N 5.798 125.729 119.914 0.029 0.000 2.334 168 V HA 0.126 4.246 4.120 -0.000 0.000 0.267 168 V C 0.464 176.557 176.094 -0.002 0.000 1.040 168 V CA -0.531 61.778 62.300 0.015 0.000 0.866 168 V CB 0.776 32.606 31.823 0.012 0.000 1.019 168 V HN 0.632 nan 8.190 nan 0.000 0.468 169 N N 4.154 122.851 118.700 -0.006 0.000 2.739 169 N HA 0.024 4.764 4.740 -0.000 0.000 0.266 169 N C 0.521 176.039 175.510 0.013 0.000 1.168 169 N CA 0.211 53.255 53.050 -0.010 0.000 1.055 169 N CB 0.577 39.059 38.487 -0.009 0.000 1.393 169 N HN 0.687 nan 8.380 nan 0.000 0.514 170 D N 1.096 121.502 120.400 0.009 0.000 2.297 170 D HA -0.063 4.577 4.640 -0.000 0.000 0.233 170 D C -0.500 175.822 176.300 0.037 0.000 1.056 170 D CA 0.671 54.683 54.000 0.019 0.000 0.938 170 D CB -0.031 40.775 40.800 0.010 0.000 1.048 170 D HN 0.444 nan 8.370 nan 0.000 0.442 171 D N -0.190 120.228 120.400 0.029 0.000 2.312 171 D HA -0.048 4.592 4.640 -0.000 0.000 0.252 171 D C 0.912 177.250 176.300 0.063 0.000 1.150 171 D CA -0.366 53.664 54.000 0.051 0.000 0.870 171 D CB 0.649 41.465 40.800 0.028 0.000 1.153 171 D HN 0.011 nan 8.370 nan 0.000 0.457 172 F N 3.914 123.849 119.950 -0.026 0.000 2.095 172 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 172 F C 1.796 177.574 175.800 -0.036 0.000 1.104 172 F CA 1.486 59.466 58.000 -0.033 0.000 1.232 172 F CB 0.204 39.183 39.000 -0.035 0.000 0.987 172 F HN 0.403 nan 8.300 nan 0.000 0.475 173 D N -0.467 119.965 120.400 0.053 0.000 2.123 173 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 173 D C 2.201 178.428 176.300 -0.121 0.000 0.992 173 D CA 2.017 55.992 54.000 -0.042 0.000 0.833 173 D CB -0.247 40.578 40.800 0.041 0.000 0.954 173 D HN 0.313 nan 8.370 nan 0.000 0.455 174 T N 0.739 115.244 114.554 -0.081 0.000 2.708 174 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 174 T C 2.024 176.649 174.700 -0.125 0.000 1.037 174 T CA 1.528 63.581 62.100 -0.079 0.000 1.146 174 T CB -0.292 68.551 68.868 -0.041 0.000 0.865 174 T HN 0.182 nan 8.240 nan 0.000 0.435 175 A N 1.188 123.907 122.820 -0.168 0.000 1.978 175 A HA -0.029 4.290 4.320 -0.000 0.000 0.220 175 A C 2.222 179.637 177.584 -0.282 0.000 1.170 175 A CA 1.237 53.151 52.037 -0.204 0.000 0.636 175 A CB -0.735 18.136 19.000 -0.215 0.000 0.810 175 A HN 0.404 nan 8.150 nan 0.000 0.448 176 L N -0.399 120.583 121.223 -0.401 0.000 2.156 176 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 176 L C 2.338 179.070 176.870 -0.231 0.000 1.095 176 L CA 2.598 57.206 54.840 -0.386 0.000 0.770 176 L CB -0.908 40.864 42.059 -0.478 0.000 0.914 176 L HN 0.347 nan 8.230 nan 0.000 0.439 177 T N -0.708 113.741 114.554 -0.174 0.000 2.777 177 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 177 T C 1.488 176.124 174.700 -0.107 0.000 1.040 177 T CA 1.349 63.379 62.100 -0.116 0.000 1.141 177 T CB -0.304 68.515 68.868 -0.081 0.000 0.868 177 T HN 0.398 nan 8.240 nan 0.000 0.444 178 D N 1.033 121.369 120.400 -0.108 0.000 2.123 178 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 178 D C 2.076 178.308 176.300 -0.114 0.000 0.992 178 D CA 0.856 54.804 54.000 -0.087 0.000 0.833 178 D CB -0.238 40.521 40.800 -0.068 0.000 0.954 178 D HN 0.191 nan 8.370 nan 0.000 0.455 179 L N 1.357 122.493 121.223 -0.146 0.000 2.027 179 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 179 L C 2.142 178.912 176.870 -0.167 0.000 1.074 179 L CA 1.701 56.443 54.840 -0.163 0.000 0.745 179 L CB -0.237 41.702 42.059 -0.201 0.000 0.898 179 L HN -0.166 nan 8.230 nan 0.000 0.433 180 K N -1.436 118.871 120.400 -0.155 0.000 2.097 180 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 180 K C 1.922 178.462 176.600 -0.099 0.000 1.049 180 K CA 1.821 58.033 56.287 -0.125 0.000 0.933 180 K CB -0.356 32.078 32.500 -0.109 0.000 0.717 180 K HN 0.363 nan 8.250 nan 0.000 0.442 181 T N 1.756 116.254 114.554 -0.094 0.000 2.684 181 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 181 T C 1.863 176.509 174.700 -0.090 0.000 1.036 181 T CA 1.248 63.306 62.100 -0.069 0.000 1.148 181 T CB -0.215 68.621 68.868 -0.053 0.000 0.863 181 T HN 0.143 nan 8.240 nan 0.000 0.436 182 I N 0.983 121.454 120.570 -0.164 0.000 2.163 182 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 182 I C 2.250 178.265 176.117 -0.171 0.000 1.085 182 I CA 1.071 62.205 61.300 -0.278 0.000 1.347 182 I CB -0.495 37.191 38.000 -0.522 0.000 1.044 182 I HN 0.202 nan 8.210 nan 0.000 0.408 183 I N 0.585 121.054 120.570 -0.170 0.000 2.163 183 I HA -0.294 3.875 4.170 -0.000 0.000 0.243 183 I C 2.655 178.776 176.117 0.006 0.000 1.085 183 I CA 1.646 62.886 61.300 -0.101 0.000 1.347 183 I CB -1.404 36.537 38.000 -0.098 0.000 1.044 183 I HN 0.304 nan 8.210 nan 0.000 0.408 184 R N 0.689 121.183 120.500 -0.010 0.000 2.092 184 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 184 R C 2.352 178.673 176.300 0.034 0.000 1.119 184 R CA 1.484 57.594 56.100 0.016 0.000 0.970 184 R CB -0.082 30.219 30.300 0.002 0.000 0.864 184 R HN 0.352 nan 8.270 nan 0.000 0.440 185 A N 0.898 123.734 122.820 0.027 0.000 1.930 185 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 185 A C 1.876 179.506 177.584 0.077 0.000 1.175 185 A CA 1.174 53.242 52.037 0.051 0.000 0.627 185 A CB -0.292 18.740 19.000 0.054 0.000 0.815 185 A HN 0.289 nan 8.150 nan 0.000 0.443 186 E N 0.108 120.365 120.200 0.095 0.000 2.077 186 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 186 E C 2.089 178.746 176.600 0.094 0.000 0.989 186 E CA 0.984 57.457 56.400 0.122 0.000 0.800 186 E CB -0.315 29.503 29.700 0.198 0.000 0.746 186 E HN 0.588 nan 8.360 nan 0.000 0.452 187 R N 0.240 120.794 120.500 0.090 0.000 2.285 187 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 187 R C 2.126 178.469 176.300 0.071 0.000 1.068 187 R CA 0.378 56.523 56.100 0.076 0.000 1.004 187 R CB -0.082 30.262 30.300 0.073 0.000 0.873 187 R HN 0.138 nan 8.270 nan 0.000 0.467 188 L N 0.286 121.551 121.223 0.070 0.000 2.592 188 L HA 0.076 4.415 4.340 -0.000 0.000 0.227 188 L C 0.649 177.556 176.870 0.062 0.000 1.127 188 L CA -0.105 54.776 54.840 0.069 0.000 0.884 188 L CB -0.009 42.086 42.059 0.059 0.000 1.065 188 L HN 0.009 nan 8.230 nan 0.000 0.457 189 R N 0.156 120.691 120.500 0.058 0.000 2.698 189 R HA -0.093 4.247 4.340 -0.000 0.000 0.266 189 R C 1.148 177.474 176.300 0.043 0.000 1.026 189 R CA -0.035 56.093 56.100 0.045 0.000 1.102 189 R CB 0.455 30.777 30.300 0.037 0.000 0.978 189 R HN 0.009 nan 8.270 nan 0.000 0.436 190 M N 2.228 121.849 119.600 0.034 0.000 2.108 190 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 190 M C 1.769 178.088 176.300 0.032 0.000 1.066 190 M CA 1.884 57.203 55.300 0.033 0.000 1.107 190 M CB -0.279 32.334 32.600 0.022 0.000 1.356 190 M HN 0.632 nan 8.290 nan 0.000 0.406 191 S N -0.169 115.544 115.700 0.021 0.000 2.368 191 S HA -0.227 4.242 4.470 -0.000 0.000 0.226 191 S C 2.110 176.724 174.600 0.024 0.000 1.044 191 S CA 1.828 60.038 58.200 0.016 0.000 1.062 191 S CB -0.522 62.680 63.200 0.003 0.000 0.931 191 S HN 0.536 nan 8.310 nan 0.000 0.440 192 R N 0.303 120.820 120.500 0.029 0.000 2.127 192 R HA 0.104 4.444 4.340 -0.000 0.000 0.217 192 R C 2.448 178.770 176.300 0.036 0.000 1.074 192 R CA 0.519 56.636 56.100 0.028 0.000 0.991 192 R CB -0.011 30.308 30.300 0.031 0.000 0.895 192 R HN 0.345 nan 8.270 nan 0.000 0.450 193 Q N 0.442 120.282 119.800 0.066 0.000 2.123 193 Q HA -0.157 4.183 4.340 -0.000 0.000 0.199 193 Q C 1.786 177.869 176.000 0.139 0.000 0.966 193 Q CA 1.081 56.962 55.803 0.130 0.000 0.845 193 Q CB -0.027 28.807 28.738 0.161 0.000 0.907 193 Q HN 0.239 nan 8.270 nan 0.000 0.439 194 K N 0.809 121.260 120.400 0.085 0.000 2.074 194 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 194 K C 2.073 178.704 176.600 0.052 0.000 1.048 194 K CA 1.714 58.041 56.287 0.067 0.000 0.926 194 K CB 0.114 32.639 32.500 0.042 0.000 0.713 194 K HN 0.010 nan 8.250 nan 0.000 0.444 195 Q N 0.853 120.671 119.800 0.029 0.000 1.967 195 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 195 Q C 2.123 178.108 176.000 -0.024 0.000 0.985 195 Q CA 1.943 57.749 55.803 0.005 0.000 0.839 195 Q CB -0.217 28.521 28.738 0.000 0.000 0.906 195 Q HN 0.258 nan 8.270 nan 0.000 0.423 196 R N -1.301 119.155 120.500 -0.073 0.000 2.127 196 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 196 R C 0.501 176.615 176.300 -0.310 0.000 1.134 196 R CA 1.686 57.658 56.100 -0.214 0.000 0.975 196 R CB -0.092 30.020 30.300 -0.312 0.000 0.865 196 R HN 0.464 nan 8.270 nan 0.000 0.447 197 H N -0.576 118.501 119.070 0.011 0.000 2.472 197 H HA 0.099 4.655 4.556 -0.000 0.000 0.287 197 H C 0.460 175.792 175.328 0.007 0.000 1.112 197 H CA -0.395 55.658 56.048 0.009 0.000 1.021 197 H CB 0.580 30.348 29.762 0.010 0.000 1.635 197 H HN 0.204 nan 8.280 nan 0.000 0.559 198 D N 1.294 121.739 120.400 0.074 0.000 2.104 198 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 198 D C 2.275 178.604 176.300 0.047 0.000 0.994 198 D CA 1.354 55.384 54.000 0.050 0.000 0.830 198 D CB 0.272 41.085 40.800 0.022 0.000 0.959 198 D HN 0.487 nan 8.370 nan 0.000 0.452 199 A N 0.953 123.798 122.820 0.042 0.000 1.865 199 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 199 A C 2.318 179.927 177.584 0.043 0.000 1.191 199 A CA 1.799 53.857 52.037 0.035 0.000 0.623 199 A CB -0.987 18.029 19.000 0.027 0.000 0.826 199 A HN 0.388 nan 8.150 nan 0.000 0.444 200 L N -0.018 121.246 121.223 0.067 0.000 2.017 200 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 200 L C 2.210 179.101 176.870 0.035 0.000 1.073 200 L CA 1.937 56.810 54.840 0.055 0.000 0.745 200 L CB -0.479 41.625 42.059 0.075 0.000 0.894 200 L HN 0.431 nan 8.230 nan 0.000 0.432 201 I N -0.706 119.891 120.570 0.046 0.000 2.361 201 I HA -0.284 3.885 4.170 -0.000 0.000 0.251 201 I C 2.296 178.426 176.117 0.021 0.000 1.133 201 I CA 1.093 62.410 61.300 0.029 0.000 1.413 201 I CB -0.472 37.551 38.000 0.038 0.000 1.073 201 I HN 0.306 nan 8.210 nan 0.000 0.424 202 S N 1.002 116.716 115.700 0.023 0.000 2.380 202 S HA -0.172 4.298 4.470 -0.000 0.000 0.217 202 S C 1.967 176.574 174.600 0.012 0.000 1.036 202 S CA 1.063 59.272 58.200 0.016 0.000 1.050 202 S CB -0.281 62.928 63.200 0.016 0.000 1.016 202 S HN 0.301 nan 8.310 nan 0.000 0.419 203 K N 1.447 121.855 120.400 0.013 0.000 2.107 203 K HA -0.120 4.200 4.320 -0.000 0.000 0.211 203 K C 1.986 178.589 176.600 0.006 0.000 1.049 203 K CA 1.167 57.460 56.287 0.009 0.000 0.927 203 K CB -1.030 31.477 32.500 0.011 0.000 0.714 203 K HN 0.399 nan 8.250 nan 0.000 0.452 204 L N 0.502 121.728 121.223 0.005 0.000 2.275 204 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 204 L C 1.440 178.310 176.870 0.001 0.000 1.119 204 L CA 0.426 55.266 54.840 0.001 0.000 0.790 204 L CB -0.276 41.780 42.059 -0.004 0.000 0.919 204 L HN 0.053 nan 8.230 nan 0.000 0.443 205 L N 0.000 121.225 121.223 0.004 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.842 54.840 0.003 0.000 0.813 205 L CB 0.000 42.062 42.059 0.005 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502