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 2ztl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 0.668 121.877 121.223 -0.024 0.000 3.202 2 L HA 0.274 4.615 4.340 0.001 0.000 0.278 2 L C 0.276 177.121 176.870 -0.041 0.000 1.268 2 L CA -0.393 54.426 54.840 -0.034 0.000 1.034 2 L CB 0.365 42.415 42.059 -0.015 0.000 1.407 2 L HN 0.571 nan 8.230 nan 0.000 0.581 3 K N 1.266 121.643 120.400 -0.038 0.000 2.484 3 K HA 0.287 4.608 4.320 0.001 0.000 0.280 3 K C 1.231 177.802 176.600 -0.049 0.000 1.013 3 K CA 1.279 57.547 56.287 -0.033 0.000 1.029 3 K CB 0.410 32.895 32.500 -0.024 0.000 0.902 3 K HN 0.285 nan 8.250 nan 0.000 0.481 4 G N 2.785 111.561 108.800 -0.040 0.000 2.176 4 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 4 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 4 G C -0.228 174.638 174.900 -0.056 0.000 0.979 4 G CA 0.472 45.543 45.100 -0.048 0.000 0.641 4 G HN 0.555 nan 8.290 nan 0.000 0.530 5 K N -0.167 120.202 120.400 -0.053 0.000 2.118 5 K HA 0.683 5.004 4.320 0.001 0.000 0.254 5 K C -0.321 176.273 176.600 -0.010 0.000 0.961 5 K CA -0.747 55.516 56.287 -0.040 0.000 0.876 5 K CB 2.554 35.028 32.500 -0.043 0.000 1.077 5 K HN 0.026 nan 8.250 nan 0.000 0.440 6 V N 1.689 121.607 119.914 0.007 0.000 2.448 6 V HA 0.504 4.625 4.120 0.001 0.000 0.295 6 V C -0.673 175.432 176.094 0.019 0.000 1.025 6 V CA -0.860 61.444 62.300 0.005 0.000 0.859 6 V CB 1.418 33.236 31.823 -0.009 0.000 0.988 6 V HN 0.887 nan 8.190 nan 0.000 0.431 7 A N 4.748 127.576 122.820 0.013 0.000 2.318 7 A HA 0.832 5.153 4.320 0.001 0.000 0.324 7 A C -0.748 176.837 177.584 0.002 0.000 1.170 7 A CA -0.534 51.511 52.037 0.014 0.000 0.810 7 A CB 1.464 20.473 19.000 0.015 0.000 1.198 7 A HN 0.643 nan 8.150 nan 0.000 0.484 8 V N 3.279 123.191 119.914 -0.003 0.000 2.370 8 V HA 0.386 4.507 4.120 0.001 0.000 0.279 8 V C -0.349 175.739 176.094 -0.010 0.000 1.029 8 V CA -0.358 61.934 62.300 -0.013 0.000 0.870 8 V CB 1.355 33.163 31.823 -0.025 0.000 0.984 8 V HN 0.605 nan 8.190 nan 0.000 0.451 9 V N 4.452 124.361 119.914 -0.009 0.000 2.326 9 V HA 0.335 4.456 4.120 0.001 0.000 0.281 9 V C 0.554 176.638 176.094 -0.016 0.000 1.015 9 V CA -0.597 61.699 62.300 -0.006 0.000 0.823 9 V CB 1.651 33.477 31.823 0.004 0.000 1.009 9 V HN 1.001 nan 8.190 nan 0.000 0.436 10 T N 1.099 115.637 114.554 -0.026 0.000 2.918 10 T HA 0.448 4.799 4.350 0.001 0.000 0.302 10 T C 1.131 175.810 174.700 -0.036 0.000 1.045 10 T CA 0.448 62.522 62.100 -0.045 0.000 1.114 10 T CB 1.174 70.012 68.868 -0.050 0.000 0.965 10 T HN 1.922 nan 8.240 nan 0.000 0.540 11 G N 2.108 110.873 108.800 -0.059 0.000 2.395 11 G HA2 -0.246 3.715 3.960 0.001 0.000 0.300 11 G HA3 -0.246 3.715 3.960 0.001 0.000 0.300 11 G C 0.516 175.413 174.900 -0.004 0.000 0.998 11 G CA 0.333 45.409 45.100 -0.040 0.000 1.046 11 G HN 1.656 nan 8.290 nan 0.000 0.513 12 S N -1.485 114.218 115.700 0.005 0.000 2.572 12 S HA 0.190 4.661 4.470 0.001 0.000 0.228 12 S C 1.896 176.513 174.600 0.028 0.000 0.963 12 S CA 0.876 59.088 58.200 0.021 0.000 0.939 12 S CB 0.344 63.559 63.200 0.024 0.000 0.804 12 S HN 1.072 nan 8.310 nan 0.000 0.480 13 T N -1.176 113.394 114.554 0.027 0.000 3.085 13 T HA 0.193 4.544 4.350 0.001 0.000 0.263 13 T C 0.684 175.392 174.700 0.014 0.000 1.127 13 T CA 0.600 62.708 62.100 0.015 0.000 1.103 13 T CB -0.156 68.721 68.868 0.015 0.000 0.921 13 T HN 0.408 nan 8.240 nan 0.000 0.510 14 S N -1.431 114.283 115.700 0.023 0.000 2.596 14 S HA 0.589 5.059 4.470 0.001 0.000 0.270 14 S C 0.528 175.146 174.600 0.028 0.000 1.155 14 S CA 0.189 58.404 58.200 0.025 0.000 0.827 14 S CB 1.087 64.308 63.200 0.035 0.000 1.130 14 S HN 1.197 nan 8.310 nan 0.000 0.467 15 G N 2.681 111.497 108.800 0.026 0.000 2.596 15 G HA2 -0.276 3.684 3.960 0.001 0.000 0.295 15 G HA3 -0.276 3.684 3.960 0.001 0.000 0.295 15 G C 0.880 175.801 174.900 0.036 0.000 1.240 15 G CA 0.474 45.594 45.100 0.032 0.000 0.985 15 G HN 1.114 nan 8.290 nan 0.000 0.555 16 I N 1.610 122.208 120.570 0.046 0.000 2.208 16 I HA -0.110 4.061 4.170 0.001 0.000 0.245 16 I C 3.096 179.234 176.117 0.035 0.000 1.097 16 I CA 1.960 63.288 61.300 0.045 0.000 1.363 16 I CB -0.789 37.244 38.000 0.055 0.000 1.051 16 I HN 0.642 nan 8.210 nan 0.000 0.413 17 G N 0.981 109.800 108.800 0.032 0.000 2.422 17 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 17 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 17 G C 1.639 176.553 174.900 0.023 0.000 1.146 17 G CA 0.561 45.675 45.100 0.024 0.000 0.769 17 G HN 0.261 nan 8.290 nan 0.000 0.547 18 L N 1.578 122.816 121.223 0.025 0.000 2.056 18 L HA 0.216 4.557 4.340 0.001 0.000 0.207 18 L C 2.766 179.651 176.870 0.026 0.000 1.078 18 L CA 2.235 57.090 54.840 0.025 0.000 0.749 18 L CB -1.076 40.997 42.059 0.023 0.000 0.901 18 L HN 0.147 nan 8.230 nan 0.000 0.433 19 G N -0.072 108.744 108.800 0.027 0.000 2.440 19 G HA2 -0.265 3.696 3.960 0.001 0.000 0.218 19 G HA3 -0.265 3.696 3.960 0.001 0.000 0.218 19 G C 1.637 176.550 174.900 0.022 0.000 1.154 19 G CA 1.335 46.451 45.100 0.027 0.000 0.767 19 G HN 0.484 nan 8.290 nan 0.000 0.552 20 I N 1.123 121.706 120.570 0.021 0.000 2.233 20 I HA -0.088 4.083 4.170 0.001 0.000 0.243 20 I C 3.313 179.434 176.117 0.007 0.000 1.093 20 I CA 0.805 62.114 61.300 0.016 0.000 1.380 20 I CB -0.288 37.722 38.000 0.018 0.000 1.067 20 I HN 0.240 nan 8.210 nan 0.000 0.413 21 A N 0.651 123.478 122.820 0.011 0.000 1.892 21 A HA -0.246 4.075 4.320 0.001 0.000 0.218 21 A C 2.387 179.968 177.584 -0.006 0.000 1.188 21 A CA 2.702 54.744 52.037 0.008 0.000 0.631 21 A CB -1.214 17.798 19.000 0.021 0.000 0.822 21 A HN 0.388 nan 8.150 nan 0.000 0.447 22 T N 0.296 114.852 114.554 0.003 0.000 2.652 22 T HA -0.076 4.275 4.350 0.001 0.000 0.267 22 T C 2.259 176.908 174.700 -0.084 0.000 1.039 22 T CA 1.959 64.056 62.100 -0.006 0.000 1.153 22 T CB -0.628 68.261 68.868 0.036 0.000 0.863 22 T HN 0.655 nan 8.240 nan 0.000 0.428 23 A N 1.135 123.927 122.820 -0.047 0.000 1.917 23 A HA -0.075 4.246 4.320 0.001 0.000 0.219 23 A C 2.327 179.863 177.584 -0.082 0.000 1.182 23 A CA 1.477 53.480 52.037 -0.057 0.000 0.633 23 A CB -0.920 18.074 19.000 -0.010 0.000 0.819 23 A HN 0.503 nan 8.150 nan 0.000 0.448 24 L N -1.134 120.053 121.223 -0.059 0.000 2.072 24 L HA -0.124 4.217 4.340 0.001 0.000 0.205 24 L C 3.103 179.917 176.870 -0.093 0.000 1.079 24 L CA 0.873 55.683 54.840 -0.051 0.000 0.752 24 L CB -0.604 41.444 42.059 -0.019 0.000 0.906 24 L HN 0.427 nan 8.230 nan 0.000 0.436 25 A N 0.419 123.161 122.820 -0.130 0.000 1.908 25 A HA -0.215 4.106 4.320 0.001 0.000 0.218 25 A C 2.499 179.863 177.584 -0.367 0.000 1.181 25 A CA 1.818 53.753 52.037 -0.170 0.000 0.627 25 A CB -0.770 18.169 19.000 -0.102 0.000 0.818 25 A HN 0.394 nan 8.150 nan 0.000 0.445 26 A N -1.568 120.872 122.820 -0.633 0.000 2.125 26 A HA -0.125 4.196 4.320 0.001 0.000 0.219 26 A C 1.856 179.329 177.584 -0.186 0.000 1.156 26 A CA 1.471 53.152 52.037 -0.594 0.000 0.671 26 A CB -0.256 18.491 19.000 -0.422 0.000 0.794 26 A HN 0.497 nan 8.150 nan 0.000 0.459 27 Q N -1.625 118.099 119.800 -0.127 0.000 2.280 27 Q HA 0.217 4.558 4.340 0.001 0.000 0.201 27 Q C 1.075 177.054 176.000 -0.035 0.000 0.890 27 Q CA 0.687 56.458 55.803 -0.053 0.000 0.947 27 Q CB 0.415 29.133 28.738 -0.033 0.000 1.081 27 Q HN 0.946 nan 8.270 nan 0.000 0.502 28 G N 0.609 109.386 108.800 -0.039 0.000 2.157 28 G HA2 -0.257 3.704 3.960 0.001 0.000 0.239 28 G HA3 -0.257 3.704 3.960 0.001 0.000 0.239 28 G C 0.299 175.192 174.900 -0.012 0.000 0.982 28 G CA 0.086 45.180 45.100 -0.010 0.000 0.650 28 G HN 0.529 nan 8.290 nan 0.000 0.527 29 A N 0.218 123.025 122.820 -0.021 0.000 2.401 29 A HA 0.572 4.893 4.320 0.001 0.000 0.259 29 A C 0.289 177.872 177.584 -0.001 0.000 1.103 29 A CA -0.044 51.986 52.037 -0.012 0.000 0.789 29 A CB 0.416 19.411 19.000 -0.009 0.000 1.035 29 A HN 0.234 nan 8.150 nan 0.000 0.491 30 D N 0.827 121.228 120.400 0.001 0.000 2.372 30 D HA 0.378 5.019 4.640 0.001 0.000 0.243 30 D C -0.050 176.255 176.300 0.008 0.000 1.121 30 D CA 0.583 54.588 54.000 0.008 0.000 0.898 30 D CB 0.701 41.502 40.800 0.002 0.000 1.202 30 D HN 0.218 nan 8.370 nan 0.000 0.428 31 I N 1.470 122.050 120.570 0.016 0.000 2.498 31 I HA 0.202 4.373 4.170 0.001 0.000 0.290 31 I C -0.321 175.807 176.117 0.019 0.000 1.032 31 I CA -0.848 60.463 61.300 0.017 0.000 1.073 31 I CB 1.697 39.712 38.000 0.026 0.000 1.251 31 I HN -0.015 nan 8.210 nan 0.000 0.426 32 V N 6.595 126.514 119.914 0.009 0.000 2.350 32 V HA 0.411 4.532 4.120 0.001 0.000 0.276 32 V C 0.414 176.518 176.094 0.018 0.000 1.028 32 V CA -0.529 61.774 62.300 0.005 0.000 0.860 32 V CB 1.524 33.332 31.823 -0.024 0.000 0.990 32 V HN 0.454 nan 8.190 nan 0.000 0.453 33 L N 4.814 126.075 121.223 0.063 0.000 2.421 33 L HA 0.618 4.959 4.340 0.001 0.000 0.263 33 L C 0.296 177.230 176.870 0.107 0.000 1.122 33 L CA -0.160 54.746 54.840 0.110 0.000 0.804 33 L CB 1.133 43.300 42.059 0.180 0.000 1.150 33 L HN 0.759 nan 8.230 nan 0.000 0.457 34 N N 0.094 118.855 118.700 0.101 0.000 2.745 34 N HA 0.561 5.302 4.740 0.001 0.000 0.256 34 N C -0.957 174.547 175.510 -0.011 0.000 1.268 34 N CA 0.344 53.375 53.050 -0.030 0.000 0.887 34 N CB 2.569 40.977 38.487 -0.132 0.000 1.575 34 N HN 0.789 nan 8.380 nan 0.000 0.496 35 G N 0.715 109.410 108.800 -0.175 0.000 2.343 35 G HA2 0.115 4.076 3.960 0.001 0.000 0.465 35 G HA3 0.115 4.076 3.960 0.001 0.000 0.465 35 G C -1.779 172.946 174.900 -0.292 0.000 1.282 35 G CA -0.798 44.104 45.100 -0.330 0.000 0.996 35 G HN 0.422 nan 8.290 nan 0.000 0.521 36 F N 0.062 120.086 119.950 0.123 0.000 2.697 36 F HA 0.845 5.372 4.527 0.001 0.000 0.386 36 F C 1.246 177.076 175.800 0.049 0.000 1.154 36 F CA 0.318 58.378 58.000 0.100 0.000 1.108 36 F CB 1.761 40.806 39.000 0.075 0.000 1.429 36 F HN 1.721 nan 8.300 nan 0.000 0.509 37 G N 0.485 109.442 108.800 0.261 0.000 2.297 37 G HA2 -0.058 3.903 3.960 0.001 0.000 0.209 37 G HA3 -0.058 3.903 3.960 0.001 0.000 0.209 37 G C -2.061 172.879 174.900 0.067 0.000 1.267 37 G CA -0.911 44.258 45.100 0.115 0.000 1.127 37 G HN 0.715 nan 8.290 nan 0.000 0.498 38 D N 0.719 121.132 120.400 0.022 0.000 2.295 38 D HA 0.668 5.309 4.640 0.001 0.000 0.248 38 D C 1.350 177.632 176.300 -0.029 0.000 1.154 38 D CA 0.938 54.938 54.000 0.001 0.000 0.857 38 D CB 1.301 42.097 40.800 -0.006 0.000 1.117 38 D HN 0.925 nan 8.370 nan 0.000 0.468 39 A N 3.953 126.760 122.820 -0.022 0.000 1.940 39 A HA -0.080 4.241 4.320 0.001 0.000 0.219 39 A C 2.116 179.658 177.584 -0.071 0.000 1.176 39 A CA 1.851 53.856 52.037 -0.054 0.000 0.631 39 A CB -0.858 18.139 19.000 -0.005 0.000 0.814 39 A HN 0.683 nan 8.150 nan 0.000 0.446 40 A N -0.147 122.648 122.820 -0.041 0.000 1.898 40 A HA -0.159 4.162 4.320 0.001 0.000 0.216 40 A C 1.905 179.459 177.584 -0.049 0.000 1.181 40 A CA 1.579 53.593 52.037 -0.039 0.000 0.620 40 A CB -0.534 18.452 19.000 -0.022 0.000 0.819 40 A HN 0.640 nan 8.150 nan 0.000 0.442 41 E N -0.260 119.911 120.200 -0.048 0.000 2.077 41 E HA -0.163 4.188 4.350 0.001 0.000 0.193 41 E C 1.861 178.414 176.600 -0.079 0.000 0.989 41 E CA 1.251 57.622 56.400 -0.049 0.000 0.800 41 E CB -0.325 29.354 29.700 -0.035 0.000 0.746 41 E HN 0.704 nan 8.360 nan 0.000 0.452 42 I N 1.006 121.498 120.570 -0.130 0.000 2.226 42 I HA -0.253 3.918 4.170 0.001 0.000 0.245 42 I C 2.596 178.593 176.117 -0.201 0.000 1.100 42 I CA 1.110 62.275 61.300 -0.225 0.000 1.374 42 I CB -0.116 37.614 38.000 -0.449 0.000 1.057 42 I HN 0.059 nan 8.210 nan 0.000 0.413 43 E N 1.632 121.737 120.200 -0.158 0.000 2.077 43 E HA -0.220 4.131 4.350 0.001 0.000 0.193 43 E C 2.029 178.595 176.600 -0.056 0.000 0.989 43 E CA 1.603 57.947 56.400 -0.093 0.000 0.800 43 E CB -0.047 29.617 29.700 -0.059 0.000 0.746 43 E HN 0.274 nan 8.360 nan 0.000 0.452 44 K N -0.331 120.039 120.400 -0.050 0.000 2.032 44 K HA -0.113 4.208 4.320 0.001 0.000 0.209 44 K C 2.147 178.730 176.600 -0.028 0.000 1.048 44 K CA 1.484 57.751 56.287 -0.033 0.000 0.927 44 K CB -0.241 32.242 32.500 -0.029 0.000 0.712 44 K HN 0.027 nan 8.250 nan 0.000 0.441 45 V N 1.465 121.357 119.914 -0.037 0.000 2.287 45 V HA -0.281 3.839 4.120 0.001 0.000 0.248 45 V C 2.475 178.564 176.094 -0.008 0.000 1.053 45 V CA 1.816 64.103 62.300 -0.022 0.000 1.027 45 V CB -0.510 31.295 31.823 -0.029 0.000 0.646 45 V HN 0.349 nan 8.190 nan 0.000 0.447 46 R N 0.111 120.599 120.500 -0.020 0.000 2.070 46 R HA -0.164 4.177 4.340 0.001 0.000 0.233 46 R C 2.321 178.630 176.300 0.015 0.000 1.137 46 R CA 1.842 57.947 56.100 0.008 0.000 0.945 46 R CB -0.505 29.802 30.300 0.011 0.000 0.845 46 R HN 0.477 nan 8.270 nan 0.000 0.430 47 A N 0.277 123.098 122.820 0.002 0.000 1.902 47 A HA -0.061 4.260 4.320 0.001 0.000 0.217 47 A C 2.360 179.941 177.584 -0.005 0.000 1.181 47 A CA 1.705 53.742 52.037 0.001 0.000 0.623 47 A CB -1.180 17.816 19.000 -0.005 0.000 0.818 47 A HN 0.598 nan 8.150 nan 0.000 0.443 48 G N 0.038 108.833 108.800 -0.009 0.000 2.459 48 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 48 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 48 G C 1.571 176.459 174.900 -0.020 0.000 1.183 48 G CA 1.142 46.231 45.100 -0.019 0.000 0.776 48 G HN 0.432 nan 8.290 nan 0.000 0.552 49 L N 0.764 122.002 121.223 0.025 0.000 2.012 49 L HA -0.104 4.237 4.340 0.001 0.000 0.210 49 L C 3.468 180.385 176.870 0.079 0.000 1.073 49 L CA 1.140 56.037 54.840 0.095 0.000 0.748 49 L CB -0.523 41.615 42.059 0.131 0.000 0.891 49 L HN 0.317 nan 8.230 nan 0.000 0.431 50 A N 0.076 122.924 122.820 0.048 0.000 1.873 50 A HA -0.249 4.071 4.320 0.001 0.000 0.218 50 A C 2.508 180.099 177.584 0.010 0.000 1.193 50 A CA 2.168 54.228 52.037 0.038 0.000 0.629 50 A CB -0.873 18.143 19.000 0.027 0.000 0.826 50 A HN 0.429 nan 8.150 nan 0.000 0.447 51 A N -1.401 121.408 122.820 -0.018 0.000 1.898 51 A HA -0.158 4.163 4.320 0.001 0.000 0.216 51 A C 2.142 179.673 177.584 -0.088 0.000 1.181 51 A CA 1.660 53.673 52.037 -0.040 0.000 0.620 51 A CB -0.514 18.464 19.000 -0.038 0.000 0.819 51 A HN 0.635 nan 8.150 nan 0.000 0.442 52 Q N -1.469 118.228 119.800 -0.172 0.000 2.119 52 Q HA -0.137 4.204 4.340 0.001 0.000 0.201 52 Q C 1.196 176.930 176.000 -0.445 0.000 0.972 52 Q CA 1.408 56.993 55.803 -0.364 0.000 0.847 52 Q CB -0.004 28.384 28.738 -0.584 0.000 0.903 52 Q HN 0.808 nan 8.270 nan 0.000 0.433 53 H N -2.430 116.643 119.070 0.004 0.000 2.755 53 H HA 0.241 4.798 4.556 0.001 0.000 0.273 53 H C 0.712 176.042 175.328 0.003 0.000 1.055 53 H CA 0.667 56.718 56.048 0.005 0.000 1.191 53 H CB 1.159 30.925 29.762 0.007 0.000 1.536 53 H HN 0.347 nan 8.280 nan 0.000 0.529 54 G N 2.049 110.888 108.800 0.064 0.000 2.273 54 G HA2 -0.252 3.709 3.960 0.001 0.000 0.280 54 G HA3 -0.252 3.709 3.960 0.001 0.000 0.280 54 G C 0.406 175.335 174.900 0.049 0.000 1.047 54 G CA 0.678 45.803 45.100 0.042 0.000 0.869 54 G HN 0.426 nan 8.290 nan 0.000 0.502 55 V N -4.088 115.864 119.914 0.063 0.000 3.113 55 V HA 0.839 4.960 4.120 0.001 0.000 0.316 55 V C 0.457 176.574 176.094 0.037 0.000 1.125 55 V CA -1.562 60.767 62.300 0.047 0.000 1.026 55 V CB 1.923 33.778 31.823 0.054 0.000 1.080 55 V HN 0.385 nan 8.190 nan 0.000 0.444 56 K N 1.043 121.459 120.400 0.026 0.000 2.249 56 K HA 0.652 4.973 4.320 0.001 0.000 0.280 56 K C -1.373 175.244 176.600 0.029 0.000 1.033 56 K CA -0.361 55.940 56.287 0.022 0.000 0.946 56 K CB 1.343 33.851 32.500 0.013 0.000 1.005 56 K HN 0.690 nan 8.250 nan 0.000 0.469 57 V N 5.843 125.777 119.914 0.034 0.000 2.525 57 V HA 0.309 4.430 4.120 0.001 0.000 0.299 57 V C -0.973 175.151 176.094 0.050 0.000 1.034 57 V CA -1.036 61.290 62.300 0.043 0.000 0.863 57 V CB 1.330 33.184 31.823 0.052 0.000 0.999 57 V HN 0.679 nan 8.190 nan 0.000 0.423 58 L N 4.939 126.193 121.223 0.052 0.000 2.334 58 L HA 0.698 5.039 4.340 0.001 0.000 0.273 58 L C -1.169 175.771 176.870 0.115 0.000 1.013 58 L CA -0.431 54.446 54.840 0.061 0.000 0.816 58 L CB 1.674 43.745 42.059 0.020 0.000 1.278 58 L HN 0.659 nan 8.230 nan 0.000 0.431 59 Y N 3.800 124.097 120.300 -0.006 0.000 2.335 59 Y HA 0.548 5.099 4.550 0.001 0.000 0.338 59 Y C -1.175 174.718 175.900 -0.012 0.000 0.977 59 Y CA -0.718 57.376 58.100 -0.010 0.000 1.114 59 Y CB 1.088 39.547 38.460 -0.001 0.000 1.182 59 Y HN 0.712 nan 8.280 nan 0.000 0.463 60 D N 3.819 123.842 120.400 -0.628 0.000 2.481 60 D HA 0.269 4.910 4.640 0.001 0.000 0.246 60 D C 0.409 176.191 176.300 -0.864 0.000 1.109 60 D CA -0.388 53.247 54.000 -0.608 0.000 0.845 60 D CB 1.543 42.175 40.800 -0.281 0.000 1.160 60 D HN 0.909 nan 8.370 nan 0.000 0.534 61 G N 2.458 110.744 108.800 -0.856 0.000 3.279 61 G HA2 0.329 4.290 3.960 0.001 0.000 0.230 61 G HA3 0.329 4.290 3.960 0.001 0.000 0.230 61 G C 0.709 175.510 174.900 -0.165 0.000 1.230 61 G CA 0.142 44.958 45.100 -0.474 0.000 0.891 61 G HN 0.644 nan 8.290 nan 0.000 0.518 62 A N 0.663 123.360 122.820 -0.204 0.000 2.565 62 A HA 0.287 4.608 4.320 0.001 0.000 0.237 62 A C 0.215 177.763 177.584 -0.060 0.000 1.053 62 A CA -0.010 51.974 52.037 -0.088 0.000 0.755 62 A CB 0.330 19.264 19.000 -0.110 0.000 0.980 62 A HN 0.255 nan 8.150 nan 0.000 0.506 63 D N 2.521 122.987 120.400 0.110 0.000 2.380 63 D HA 0.272 4.913 4.640 0.001 0.000 0.230 63 D C 0.560 176.903 176.300 0.071 0.000 1.154 63 D CA -0.182 53.954 54.000 0.226 0.000 0.859 63 D CB 0.294 41.287 40.800 0.322 0.000 1.045 63 D HN 0.406 nan 8.370 nan 0.000 0.495 64 L N 2.883 124.116 121.223 0.017 0.000 2.627 64 L HA -0.026 4.315 4.340 0.001 0.000 0.233 64 L C 2.076 178.955 176.870 0.015 0.000 1.144 64 L CA 0.190 55.023 54.840 -0.012 0.000 0.892 64 L CB -0.375 41.660 42.059 -0.041 0.000 1.039 64 L HN 0.373 nan 8.230 nan 0.000 0.442 65 S N -0.982 114.746 115.700 0.047 0.000 2.515 65 S HA -0.063 4.408 4.470 0.001 0.000 0.231 65 S C 0.760 175.370 174.600 0.016 0.000 0.987 65 S CA 0.295 58.521 58.200 0.043 0.000 0.936 65 S CB -0.208 63.029 63.200 0.062 0.000 0.766 65 S HN 0.330 nan 8.310 nan 0.000 0.528 66 K N 0.992 121.385 120.400 -0.013 0.000 2.293 66 K HA 0.535 4.856 4.320 0.001 0.000 0.267 66 K C 1.293 177.793 176.600 -0.166 0.000 1.010 66 K CA -0.134 56.115 56.287 -0.063 0.000 0.875 66 K CB 1.311 33.786 32.500 -0.041 0.000 1.106 66 K HN 0.113 nan 8.250 nan 0.000 0.450 67 G N 2.530 111.130 108.800 -0.334 0.000 2.469 67 G HA2 -0.270 3.691 3.960 0.001 0.000 0.219 67 G HA3 -0.270 3.691 3.960 0.001 0.000 0.219 67 G C 1.042 175.630 174.900 -0.519 0.000 1.150 67 G CA 0.717 45.291 45.100 -0.875 0.000 0.763 67 G HN 0.590 nan 8.290 nan 0.000 0.561 68 E N 0.770 120.793 120.200 -0.294 0.000 2.110 68 E HA -0.105 4.246 4.350 0.001 0.000 0.193 68 E C 2.938 179.466 176.600 -0.120 0.000 0.988 68 E CA 1.014 57.316 56.400 -0.164 0.000 0.804 68 E CB -0.391 29.249 29.700 -0.099 0.000 0.745 68 E HN 0.409 nan 8.360 nan 0.000 0.458 69 A N 1.004 123.759 122.820 -0.108 0.000 1.933 69 A HA -0.117 4.204 4.320 0.001 0.000 0.218 69 A C 2.580 180.115 177.584 -0.082 0.000 1.175 69 A CA 1.213 53.205 52.037 -0.075 0.000 0.628 69 A CB -0.497 18.475 19.000 -0.047 0.000 0.814 69 A HN 0.124 nan 8.150 nan 0.000 0.444 70 V N -0.060 119.793 119.914 -0.101 0.000 2.358 70 V HA -0.246 3.875 4.120 0.001 0.000 0.246 70 V C 2.572 178.626 176.094 -0.066 0.000 1.047 70 V CA 2.170 64.426 62.300 -0.075 0.000 1.035 70 V CB -0.848 30.948 31.823 -0.045 0.000 0.658 70 V HN 0.524 nan 8.190 nan 0.000 0.452 71 R N 0.450 120.902 120.500 -0.079 0.000 2.092 71 R HA -0.061 4.280 4.340 0.001 0.000 0.231 71 R C 2.481 178.756 176.300 -0.041 0.000 1.119 71 R CA 1.335 57.403 56.100 -0.054 0.000 0.970 71 R CB -0.789 29.475 30.300 -0.061 0.000 0.864 71 R HN 0.583 nan 8.270 nan 0.000 0.440 72 G N 1.480 110.248 108.800 -0.052 0.000 2.418 72 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 72 G HA3 -0.260 3.701 3.960 0.001 0.000 0.217 72 G C 1.357 176.226 174.900 -0.052 0.000 1.158 72 G CA 0.446 45.519 45.100 -0.045 0.000 0.771 72 G HN 0.202 nan 8.290 nan 0.000 0.545 73 L N 0.833 122.018 121.223 -0.064 0.000 2.012 73 L HA -0.077 4.264 4.340 0.001 0.000 0.210 73 L C 2.838 179.670 176.870 -0.064 0.000 1.073 73 L CA 1.723 56.518 54.840 -0.075 0.000 0.748 73 L CB -0.545 41.462 42.059 -0.086 0.000 0.891 73 L HN 0.085 nan 8.230 nan 0.000 0.431 74 V N -0.203 119.681 119.914 -0.048 0.000 2.283 74 V HA -0.235 3.886 4.120 0.001 0.000 0.243 74 V C 2.294 178.353 176.094 -0.058 0.000 1.039 74 V CA 1.896 64.170 62.300 -0.042 0.000 1.016 74 V CB -0.831 30.987 31.823 -0.008 0.000 0.650 74 V HN 0.437 nan 8.190 nan 0.000 0.449 75 D N 0.380 120.766 120.400 -0.023 0.000 2.149 75 D HA -0.143 4.498 4.640 0.001 0.000 0.198 75 D C 2.017 178.286 176.300 -0.052 0.000 0.990 75 D CA 1.143 55.135 54.000 -0.012 0.000 0.839 75 D CB -0.378 40.440 40.800 0.031 0.000 0.948 75 D HN 0.380 nan 8.370 nan 0.000 0.460 76 N N 0.411 119.081 118.700 -0.051 0.000 2.331 76 N HA -0.026 4.715 4.740 0.001 0.000 0.180 76 N C 1.713 177.184 175.510 -0.066 0.000 1.019 76 N CA 0.783 53.801 53.050 -0.053 0.000 0.881 76 N CB -0.056 38.400 38.487 -0.051 0.000 0.972 76 N HN 0.098 nan 8.380 nan 0.000 0.435 77 A N 0.875 123.648 122.820 -0.078 0.000 1.902 77 A HA -0.082 4.239 4.320 0.001 0.000 0.217 77 A C 2.473 179.996 177.584 -0.101 0.000 1.181 77 A CA 1.263 53.252 52.037 -0.079 0.000 0.623 77 A CB -0.726 18.229 19.000 -0.076 0.000 0.818 77 A HN 0.085 nan 8.150 nan 0.000 0.443 78 V N 0.174 119.993 119.914 -0.159 0.000 2.295 78 V HA -0.257 3.864 4.120 0.001 0.000 0.246 78 V C 2.638 178.661 176.094 -0.120 0.000 1.049 78 V CA 2.235 64.407 62.300 -0.213 0.000 1.024 78 V CB -0.868 30.673 31.823 -0.470 0.000 0.648 78 V HN 0.665 nan 8.190 nan 0.000 0.447 79 R N -0.013 120.435 120.500 -0.087 0.000 2.080 79 R HA -0.226 4.115 4.340 0.001 0.000 0.236 79 R C 2.343 178.620 176.300 -0.039 0.000 1.137 79 R CA 2.210 58.282 56.100 -0.047 0.000 0.943 79 R CB -0.234 30.046 30.300 -0.033 0.000 0.846 79 R HN 0.586 nan 8.270 nan 0.000 0.431 80 Q N -1.193 118.583 119.800 -0.041 0.000 2.245 80 Q HA -0.011 4.330 4.340 0.001 0.000 0.201 80 Q C 1.685 177.669 176.000 -0.027 0.000 0.955 80 Q CA 0.815 56.600 55.803 -0.029 0.000 0.870 80 Q CB 0.360 29.083 28.738 -0.026 0.000 0.945 80 Q HN 0.371 nan 8.270 nan 0.000 0.461 81 M N -2.231 117.347 119.600 -0.038 0.000 2.421 81 M HA 0.240 4.721 4.480 0.001 0.000 0.258 81 M C 1.214 177.494 176.300 -0.033 0.000 1.122 81 M CA 0.967 56.248 55.300 -0.032 0.000 1.078 81 M CB 1.001 33.581 32.600 -0.034 0.000 1.380 81 M HN 0.336 nan 8.290 nan 0.000 0.499 82 G N 2.338 111.112 108.800 -0.043 0.000 2.254 82 G HA2 -0.231 3.730 3.960 0.001 0.000 0.225 82 G HA3 -0.231 3.730 3.960 0.001 0.000 0.225 82 G C 0.370 175.243 174.900 -0.046 0.000 1.003 82 G CA 0.298 45.377 45.100 -0.036 0.000 0.622 82 G HN 0.544 nan 8.290 nan 0.000 0.507 83 R N -1.207 119.255 120.500 -0.063 0.000 2.780 83 R HA 0.723 5.064 4.340 0.001 0.000 0.280 83 R C -1.847 174.410 176.300 -0.070 0.000 1.016 83 R CA -0.778 55.285 56.100 -0.062 0.000 0.854 83 R CB 0.761 31.051 30.300 -0.017 0.000 1.293 83 R HN 0.735 nan 8.270 nan 0.000 0.483 84 I N 1.345 121.887 120.570 -0.047 0.000 2.500 84 I HA 0.302 4.473 4.170 0.001 0.000 0.286 84 I C -0.635 175.520 176.117 0.062 0.000 1.063 84 I CA -0.576 60.715 61.300 -0.014 0.000 1.062 84 I CB 1.974 39.945 38.000 -0.048 0.000 1.223 84 I HN 0.741 nan 8.210 nan 0.000 0.435 85 D N 6.860 127.317 120.400 0.096 0.000 2.394 85 D HA 0.288 4.929 4.640 0.001 0.000 0.226 85 D C 0.139 176.544 176.300 0.174 0.000 0.990 85 D CA 0.966 55.100 54.000 0.223 0.000 0.902 85 D CB 1.110 42.059 40.800 0.248 0.000 1.038 85 D HN 0.332 nan 8.370 nan 0.000 0.499 86 I N 1.583 122.211 120.570 0.097 0.000 2.499 86 I HA 0.217 4.388 4.170 0.001 0.000 0.288 86 I C -1.281 174.847 176.117 0.020 0.000 1.048 86 I CA -0.877 60.453 61.300 0.050 0.000 1.062 86 I CB 2.870 40.906 38.000 0.061 0.000 1.238 86 I HN -0.202 nan 8.210 nan 0.000 0.426 87 L N 8.354 129.579 121.223 0.003 0.000 2.319 87 L HA 0.577 4.917 4.340 0.001 0.000 0.281 87 L C -1.008 175.861 176.870 -0.002 0.000 1.005 87 L CA -0.404 54.436 54.840 0.001 0.000 0.828 87 L CB 1.616 43.678 42.059 0.004 0.000 1.227 87 L HN 0.314 nan 8.230 nan 0.000 0.415 88 V N 5.088 125.000 119.914 -0.002 0.000 2.328 88 V HA 0.369 4.490 4.120 0.001 0.000 0.278 88 V C -0.063 176.027 176.094 -0.007 0.000 1.021 88 V CA -0.507 61.791 62.300 -0.002 0.000 0.838 88 V CB 0.953 32.777 31.823 0.001 0.000 0.999 88 V HN 0.785 nan 8.190 nan 0.000 0.447 89 N N 3.979 122.676 118.700 -0.007 0.000 2.521 89 N HA 0.197 4.938 4.740 0.001 0.000 0.236 89 N C 0.770 176.270 175.510 -0.017 0.000 1.067 89 N CA -0.249 52.792 53.050 -0.016 0.000 0.939 89 N CB 0.449 38.926 38.487 -0.017 0.000 1.201 89 N HN 0.738 nan 8.380 nan 0.000 0.511 90 N N 1.904 120.595 118.700 -0.015 0.000 2.503 90 N HA 0.131 4.872 4.740 0.001 0.000 0.210 90 N C 0.030 175.542 175.510 0.002 0.000 1.077 90 N CA -0.186 52.861 53.050 -0.004 0.000 0.855 90 N CB 0.375 38.864 38.487 0.004 0.000 1.323 90 N HN 0.434 nan 8.380 nan 0.000 0.452 91 A N -0.041 122.775 122.820 -0.008 0.000 2.565 91 A HA 0.505 4.826 4.320 0.001 0.000 0.237 91 A C 0.564 178.160 177.584 0.020 0.000 1.053 91 A CA 0.783 52.821 52.037 0.002 0.000 0.755 91 A CB -0.537 18.447 19.000 -0.027 0.000 0.980 91 A HN 0.475 nan 8.150 nan 0.000 0.506 92 G N 0.441 109.277 108.800 0.059 0.000 2.646 92 G HA2 0.608 4.569 3.960 0.001 0.000 0.291 92 G HA3 0.608 4.569 3.960 0.001 0.000 0.291 92 G C -0.825 174.164 174.900 0.149 0.000 1.445 92 G CA -0.118 45.036 45.100 0.091 0.000 0.814 92 G HN 1.482 nan 8.290 nan 0.000 0.495 93 I N -2.540 118.145 120.570 0.190 0.000 3.145 93 I HA 0.925 5.096 4.170 0.001 0.000 0.313 93 I C -1.056 175.241 176.117 0.300 0.000 1.122 93 I CA -1.339 60.085 61.300 0.207 0.000 0.987 93 I CB 2.515 40.612 38.000 0.162 0.000 1.236 93 I HN 0.546 nan 8.210 nan 0.000 0.453 94 Q N 1.561 121.495 119.800 0.224 0.000 2.423 94 Q HA 0.580 4.921 4.340 0.001 0.000 0.278 94 Q C -1.817 174.313 176.000 0.216 0.000 1.097 94 Q CA -0.446 55.465 55.803 0.180 0.000 0.809 94 Q CB 1.862 30.591 28.738 -0.015 0.000 1.391 94 Q HN 0.824 nan 8.270 nan 0.000 0.428 95 H N -0.192 118.961 119.070 0.139 0.000 3.026 95 H HA 0.604 5.162 4.556 0.003 0.000 0.352 95 H C -1.640 173.737 175.328 0.080 0.000 1.090 95 H CA -0.207 55.869 56.048 0.047 0.000 1.268 95 H CB 1.415 31.144 29.762 -0.054 0.000 1.816 95 H HN 0.718 nan 8.280 nan 0.000 0.518 96 T N 2.459 116.732 114.554 -0.467 0.000 2.797 96 T HA 0.907 5.258 4.350 0.001 0.000 0.279 96 T C -0.558 173.979 174.700 -0.272 0.000 0.991 96 T CA -0.176 61.826 62.100 -0.163 0.000 0.979 96 T CB 1.461 70.282 68.868 -0.079 0.000 0.943 96 T HN 0.930 nan 8.240 nan 0.000 0.444 97 A N 3.154 126.000 122.820 0.044 0.000 2.590 97 A HA 0.578 4.899 4.320 0.001 0.000 0.294 97 A C -0.737 177.012 177.584 0.274 0.000 1.046 97 A CA -1.088 50.995 52.037 0.076 0.000 0.684 97 A CB 0.690 19.671 19.000 -0.032 0.000 1.279 97 A HN 0.958 nan 8.150 nan 0.000 0.415 98 L N 1.983 123.315 121.223 0.181 0.000 2.492 98 L HA 0.092 4.433 4.340 0.001 0.000 0.280 98 L C 1.632 178.653 176.870 0.253 0.000 1.240 98 L CA 0.008 54.955 54.840 0.179 0.000 0.831 98 L CB 0.191 42.314 42.059 0.107 0.000 1.100 98 L HN 0.810 nan 8.230 nan 0.000 0.505 99 I N 0.874 121.550 120.570 0.177 0.000 2.208 99 I HA -0.266 3.905 4.170 0.001 0.000 0.245 99 I C 2.389 178.582 176.117 0.128 0.000 1.097 99 I CA 1.351 62.733 61.300 0.136 0.000 1.363 99 I CB -0.270 37.745 38.000 0.025 0.000 1.051 99 I HN 0.802 nan 8.210 nan 0.000 0.413 100 E N 0.200 120.453 120.200 0.088 0.000 2.347 100 E HA -0.193 4.157 4.350 0.001 0.000 0.196 100 E C 0.550 177.201 176.600 0.085 0.000 1.008 100 E CA 1.048 57.484 56.400 0.061 0.000 0.852 100 E CB -0.256 29.465 29.700 0.036 0.000 0.783 100 E HN 0.507 nan 8.360 nan 0.000 0.505 101 D N -0.018 120.457 120.400 0.126 0.000 2.369 101 D HA 0.087 4.728 4.640 0.001 0.000 0.211 101 D C -0.531 175.859 176.300 0.151 0.000 1.077 101 D CA -0.197 53.870 54.000 0.111 0.000 0.842 101 D CB -0.186 40.665 40.800 0.086 0.000 0.947 101 D HN 0.074 nan 8.370 nan 0.000 0.509 102 F N 2.770 122.772 119.950 0.086 0.000 2.471 102 F HA 0.217 4.743 4.527 -0.001 0.000 0.365 102 F C -1.863 173.993 175.800 0.094 0.000 1.095 102 F CA -1.909 56.175 58.000 0.140 0.000 1.174 102 F CB 0.700 39.802 39.000 0.170 0.000 1.105 102 F HN -0.246 nan 8.300 nan 0.000 0.535 103 P HA 0.065 nan 4.420 nan 0.000 0.268 103 P C 0.658 178.088 177.300 0.216 0.000 1.204 103 P CA 0.065 63.203 63.100 0.063 0.000 0.768 103 P CB 0.814 32.458 31.700 -0.093 0.000 0.842 104 T N 0.863 115.516 114.554 0.165 0.000 2.737 104 T HA -0.217 4.134 4.350 0.001 0.000 0.269 104 T C 1.488 176.328 174.700 0.232 0.000 1.040 104 T CA 1.606 63.826 62.100 0.199 0.000 1.142 104 T CB -0.340 68.589 68.868 0.101 0.000 0.861 104 T HN 0.615 nan 8.240 nan 0.000 0.456 105 E N 0.490 120.767 120.200 0.129 0.000 2.110 105 E HA -0.178 4.173 4.350 0.001 0.000 0.193 105 E C 2.027 178.688 176.600 0.102 0.000 0.988 105 E CA 0.883 57.338 56.400 0.091 0.000 0.804 105 E CB 0.121 29.839 29.700 0.029 0.000 0.745 105 E HN 0.216 nan 8.360 nan 0.000 0.458 106 K N 0.470 120.923 120.400 0.089 0.000 2.076 106 K HA -0.119 4.202 4.320 0.001 0.000 0.204 106 K C 1.863 178.693 176.600 0.383 0.000 1.051 106 K CA 0.774 57.107 56.287 0.075 0.000 0.949 106 K CB -0.769 31.515 32.500 -0.360 0.000 0.726 106 K HN 0.410 nan 8.250 nan 0.000 0.443 107 W N 3.162 124.707 121.300 0.408 0.000 2.317 107 W HA -0.280 4.379 4.660 -0.000 0.000 0.318 107 W C 0.917 177.508 176.519 0.119 0.000 1.227 107 W CA 1.912 59.401 57.345 0.240 0.000 1.269 107 W CB -0.209 29.324 29.460 0.122 0.000 1.155 107 W HN 0.105 nan 8.180 nan 0.000 0.484 108 D N 0.311 120.864 120.400 0.254 0.000 2.117 108 D HA -0.130 4.511 4.640 0.001 0.000 0.197 108 D C 2.354 178.662 176.300 0.013 0.000 0.987 108 D CA 2.134 56.202 54.000 0.113 0.000 0.829 108 D CB -0.843 40.059 40.800 0.170 0.000 0.961 108 D HN 0.195 nan 8.370 nan 0.000 0.460 109 A N 0.395 123.246 122.820 0.051 0.000 1.930 109 A HA -0.093 4.228 4.320 0.001 0.000 0.217 109 A C 2.353 179.944 177.584 0.011 0.000 1.175 109 A CA 0.758 52.818 52.037 0.038 0.000 0.627 109 A CB -0.598 18.435 19.000 0.055 0.000 0.815 109 A HN 0.181 nan 8.150 nan 0.000 0.443 110 I N -0.853 119.715 120.570 -0.003 0.000 2.252 110 I HA -0.210 3.961 4.170 0.001 0.000 0.245 110 I C 2.169 178.188 176.117 -0.164 0.000 1.102 110 I CA 0.770 62.048 61.300 -0.037 0.000 1.385 110 I CB -0.242 37.773 38.000 0.025 0.000 1.064 110 I HN 0.208 nan 8.210 nan 0.000 0.414 111 L N 0.663 121.703 121.223 -0.306 0.000 2.083 111 L HA -0.169 4.172 4.340 0.001 0.000 0.209 111 L C 2.635 179.416 176.870 -0.147 0.000 1.083 111 L CA 2.064 56.719 54.840 -0.308 0.000 0.752 111 L CB -1.139 40.686 42.059 -0.390 0.000 0.899 111 L HN 0.204 nan 8.230 nan 0.000 0.433 112 A N -1.158 121.614 122.820 -0.080 0.000 1.873 112 A HA -0.165 4.156 4.320 0.001 0.000 0.215 112 A C 2.240 179.824 177.584 -0.000 0.000 1.186 112 A CA 1.812 53.844 52.037 -0.008 0.000 0.616 112 A CB -0.690 18.323 19.000 0.022 0.000 0.823 112 A HN 0.324 nan 8.150 nan 0.000 0.442 113 L N -0.353 120.864 121.223 -0.010 0.000 2.102 113 L HA 0.063 4.404 4.340 0.001 0.000 0.202 113 L C 1.505 178.352 176.870 -0.038 0.000 1.076 113 L CA 1.978 56.817 54.840 -0.002 0.000 0.761 113 L CB -0.547 41.528 42.059 0.027 0.000 0.921 113 L HN 0.286 nan 8.230 nan 0.000 0.444 114 N N -1.249 117.410 118.700 -0.069 0.000 2.446 114 N HA -0.016 4.725 4.740 0.001 0.000 0.179 114 N C 1.272 176.693 175.510 -0.149 0.000 1.054 114 N CA 1.028 54.011 53.050 -0.111 0.000 0.905 114 N CB 0.288 38.678 38.487 -0.162 0.000 0.973 114 N HN 0.316 nan 8.380 nan 0.000 0.448 115 L N -1.122 120.010 121.223 -0.152 0.000 2.666 115 L HA 0.333 4.674 4.340 0.001 0.000 0.184 115 L C 1.667 178.424 176.870 -0.188 0.000 1.092 115 L CA 0.976 55.707 54.840 -0.181 0.000 0.857 115 L CB -0.726 41.220 42.059 -0.188 0.000 1.281 115 L HN -0.171 nan 8.230 nan 0.000 0.489 116 S N 0.543 116.175 115.700 -0.113 0.000 2.399 116 S HA -0.083 4.388 4.470 0.001 0.000 0.231 116 S C 1.977 176.592 174.600 0.026 0.000 1.022 116 S CA 1.146 59.319 58.200 -0.044 0.000 0.983 116 S CB -0.494 62.750 63.200 0.072 0.000 0.803 116 S HN 0.607 nan 8.310 nan 0.000 0.480 117 A N 0.967 123.802 122.820 0.025 0.000 1.969 117 A HA 0.005 4.325 4.320 0.001 0.000 0.218 117 A C 2.250 179.800 177.584 -0.057 0.000 1.169 117 A CA 1.081 53.142 52.037 0.041 0.000 0.635 117 A CB -0.659 18.346 19.000 0.008 0.000 0.810 117 A HN 0.354 nan 8.150 nan 0.000 0.445 118 V N -0.802 119.022 119.914 -0.150 0.000 2.343 118 V HA -0.250 3.871 4.120 0.001 0.000 0.247 118 V C 2.269 178.132 176.094 -0.384 0.000 1.051 118 V CA 2.114 64.278 62.300 -0.228 0.000 1.036 118 V CB -1.059 30.604 31.823 -0.267 0.000 0.654 118 V HN 0.679 nan 8.190 nan 0.000 0.451 119 F N 1.072 120.529 119.950 -0.820 0.000 2.069 119 F HA -0.213 4.315 4.527 0.001 0.000 0.298 119 F C 2.567 178.193 175.800 -0.290 0.000 1.113 119 F CA 2.058 59.587 58.000 -0.786 0.000 1.214 119 F CB -0.823 37.716 39.000 -0.767 0.000 0.978 119 F HN 0.237 nan 8.300 nan 0.000 0.474 120 H N -0.069 118.711 119.070 -0.482 0.000 2.352 120 H HA -0.059 4.498 4.556 0.001 0.000 0.299 120 H C 2.518 177.658 175.328 -0.312 0.000 1.097 120 H CA 1.398 57.123 56.048 -0.539 0.000 1.311 120 H CB -1.162 28.435 29.762 -0.274 0.000 1.377 120 H HN 0.469 nan 8.280 nan 0.000 0.504 121 G N 0.141 108.898 108.800 -0.071 0.000 2.433 121 G HA2 -0.251 3.710 3.960 0.001 0.000 0.216 121 G HA3 -0.251 3.710 3.960 0.001 0.000 0.216 121 G C 1.844 176.730 174.900 -0.023 0.000 1.186 121 G CA 1.519 46.595 45.100 -0.040 0.000 0.779 121 G HN 0.353 nan 8.290 nan 0.000 0.543 122 T N 1.927 116.486 114.554 0.009 0.000 2.665 122 T HA -0.115 4.236 4.350 0.001 0.000 0.268 122 T C 2.796 177.521 174.700 0.042 0.000 1.035 122 T CA 1.867 64.022 62.100 0.091 0.000 1.151 122 T CB -0.530 68.537 68.868 0.331 0.000 0.862 122 T HN 0.396 nan 8.240 nan 0.000 0.438 123 A N 1.468 124.255 122.820 -0.055 0.000 1.908 123 A HA 0.044 4.365 4.320 0.001 0.000 0.218 123 A C 2.653 180.199 177.584 -0.063 0.000 1.181 123 A CA 2.107 54.081 52.037 -0.105 0.000 0.627 123 A CB -1.160 17.623 19.000 -0.362 0.000 0.818 123 A HN 0.547 nan 8.150 nan 0.000 0.445 124 A N -0.480 122.307 122.820 -0.055 0.000 1.898 124 A HA 0.241 4.562 4.320 0.001 0.000 0.216 124 A C 2.486 180.126 177.584 0.092 0.000 1.181 124 A CA 1.910 53.953 52.037 0.009 0.000 0.620 124 A CB -0.924 18.082 19.000 0.010 0.000 0.819 124 A HN 1.053 nan 8.150 nan 0.000 0.442 125 A N -0.239 122.628 122.820 0.078 0.000 1.930 125 A HA 0.028 4.349 4.320 0.001 0.000 0.217 125 A C 2.139 179.781 177.584 0.097 0.000 1.175 125 A CA 1.289 53.397 52.037 0.117 0.000 0.627 125 A CB -0.565 18.470 19.000 0.058 0.000 0.815 125 A HN 0.458 nan 8.150 nan 0.000 0.443 126 L N -0.525 120.719 121.223 0.035 0.000 2.012 126 L HA -0.151 4.190 4.340 0.001 0.000 0.210 126 L C -0.432 176.425 176.870 -0.023 0.000 1.073 126 L CA 1.702 56.545 54.840 0.005 0.000 0.748 126 L CB -1.463 40.593 42.059 -0.005 0.000 0.891 126 L HN 0.250 nan 8.230 nan 0.000 0.431 127 P HA -0.155 nan 4.420 nan 0.000 0.216 127 P C 1.370 178.572 177.300 -0.163 0.000 1.150 127 P CA 1.336 64.343 63.100 -0.155 0.000 0.837 127 P CB -0.122 31.424 31.700 -0.257 0.000 0.786 128 H N -1.379 117.691 119.070 -0.001 0.000 2.326 128 H HA 0.020 4.577 4.556 0.001 0.000 0.301 128 H C 2.008 177.345 175.328 0.015 0.000 1.081 128 H CA 1.382 57.434 56.048 0.007 0.000 1.334 128 H CB -0.801 28.965 29.762 0.007 0.000 1.385 128 H HN 0.189 nan 8.280 nan 0.000 0.504 129 M N 0.496 120.173 119.600 0.128 0.000 2.175 129 M HA -0.124 4.357 4.480 0.001 0.000 0.264 129 M C 2.275 178.600 176.300 0.043 0.000 1.063 129 M CA 1.346 56.692 55.300 0.076 0.000 1.119 129 M CB -0.019 32.596 32.600 0.024 0.000 1.377 129 M HN 0.114 nan 8.290 nan 0.000 0.415 130 K N 0.329 120.739 120.400 0.016 0.000 2.025 130 K HA -0.119 4.202 4.320 0.001 0.000 0.207 130 K C 1.952 178.560 176.600 0.013 0.000 1.049 130 K CA 1.247 57.535 56.287 0.001 0.000 0.933 130 K CB -0.070 32.419 32.500 -0.018 0.000 0.714 130 K HN 0.220 nan 8.250 nan 0.000 0.438 131 K N 1.105 121.513 120.400 0.014 0.000 2.034 131 K HA -0.247 4.074 4.320 0.001 0.000 0.214 131 K C 2.190 178.817 176.600 0.044 0.000 1.051 131 K CA 1.931 58.232 56.287 0.024 0.000 0.931 131 K CB -0.105 32.412 32.500 0.028 0.000 0.715 131 K HN 0.182 nan 8.250 nan 0.000 0.446 132 Q N -0.939 118.903 119.800 0.070 0.000 2.291 132 Q HA -0.039 4.301 4.340 0.001 0.000 0.205 132 Q C 1.106 177.163 176.000 0.096 0.000 0.970 132 Q CA 0.865 56.720 55.803 0.087 0.000 0.876 132 Q CB 0.180 28.993 28.738 0.125 0.000 0.935 132 Q HN 0.598 nan 8.270 nan 0.000 0.455 133 G N 0.602 109.452 108.800 0.083 0.000 2.168 133 G HA2 -0.315 3.646 3.960 0.001 0.000 0.257 133 G HA3 -0.315 3.646 3.960 0.001 0.000 0.257 133 G C -0.344 174.651 174.900 0.157 0.000 0.997 133 G CA 0.527 45.677 45.100 0.083 0.000 0.708 133 G HN 0.352 nan 8.290 nan 0.000 0.520 134 F N -0.273 119.674 119.950 -0.006 0.000 2.596 134 F HA 0.636 5.164 4.527 0.002 0.000 0.311 134 F C 0.029 175.824 175.800 -0.008 0.000 1.116 134 F CA 0.226 58.219 58.000 -0.012 0.000 0.957 134 F CB 1.853 40.845 39.000 -0.014 0.000 1.250 134 F HN 0.577 nan 8.300 nan 0.000 0.444 135 G N 4.586 112.898 108.800 -0.813 0.000 2.732 135 G HA2 0.578 4.538 3.960 0.001 0.000 0.296 135 G HA3 0.578 4.538 3.960 0.001 0.000 0.296 135 G C -2.321 172.177 174.900 -0.670 0.000 1.448 135 G CA -1.048 43.742 45.100 -0.517 0.000 0.911 135 G HN 0.543 nan 8.290 nan 0.000 0.528 136 R N 1.042 121.319 120.500 -0.372 0.000 2.502 136 R HA 0.425 4.766 4.340 0.001 0.000 0.298 136 R C -1.068 175.162 176.300 -0.116 0.000 1.018 136 R CA -0.646 55.303 56.100 -0.251 0.000 0.899 136 R CB 1.908 32.098 30.300 -0.183 0.000 1.181 136 R HN 0.499 nan 8.270 nan 0.000 0.444 137 I N 4.749 125.262 120.570 -0.095 0.000 2.339 137 I HA 0.438 4.609 4.170 0.001 0.000 0.290 137 I C 0.033 176.132 176.117 -0.031 0.000 0.994 137 I CA -0.521 60.755 61.300 -0.040 0.000 1.191 137 I CB 1.436 39.426 38.000 -0.015 0.000 1.343 137 I HN 0.378 nan 8.210 nan 0.000 0.458 138 I N 6.344 126.904 120.570 -0.016 0.000 2.411 138 I HA 0.306 4.476 4.170 0.001 0.000 0.284 138 I C -0.601 175.515 176.117 -0.001 0.000 1.012 138 I CA -0.367 60.926 61.300 -0.011 0.000 1.119 138 I CB 1.105 39.099 38.000 -0.010 0.000 1.261 138 I HN 0.553 nan 8.210 nan 0.000 0.448 139 N N 6.789 125.490 118.700 0.002 0.000 2.426 139 N HA 0.414 5.155 4.740 0.001 0.000 0.275 139 N C -0.728 174.772 175.510 -0.016 0.000 1.019 139 N CA -0.759 52.291 53.050 0.000 0.000 0.941 139 N CB 1.676 40.176 38.487 0.021 0.000 1.123 139 N HN 0.364 nan 8.380 nan 0.000 0.486 140 I N 2.791 123.348 120.570 -0.021 0.000 2.269 140 I HA 0.179 4.350 4.170 0.001 0.000 0.293 140 I C 1.012 177.098 176.117 -0.052 0.000 1.106 140 I CA -0.024 61.261 61.300 -0.025 0.000 1.248 140 I CB -0.574 37.422 38.000 -0.005 0.000 1.444 140 I HN 0.625 nan 8.210 nan 0.000 0.497 141 A N 5.000 127.777 122.820 -0.072 0.000 3.988 141 A HA 0.708 5.029 4.320 0.001 0.000 0.172 141 A C 0.599 178.109 177.584 -0.123 0.000 1.739 141 A CA 0.208 52.175 52.037 -0.116 0.000 1.323 141 A CB 0.337 19.263 19.000 -0.124 0.000 1.178 141 A HN 0.599 nan 8.150 nan 0.000 0.402 142 S N -5.331 110.272 115.700 -0.161 0.000 2.686 142 S HA 0.425 4.896 4.470 0.001 0.000 0.273 142 S C 0.413 174.808 174.600 -0.341 0.000 1.060 142 S CA 0.568 58.647 58.200 -0.201 0.000 0.845 142 S CB 0.280 63.440 63.200 -0.067 0.000 1.086 142 S HN 1.810 nan 8.310 nan 0.000 0.461 143 A N 1.272 123.722 122.820 -0.616 0.000 1.986 143 A HA -0.086 4.235 4.320 0.001 0.000 0.220 143 A C 1.322 178.533 177.584 -0.621 0.000 1.171 143 A CA 2.208 53.715 52.037 -0.884 0.000 0.640 143 A CB -1.254 16.585 19.000 -1.935 0.000 0.811 143 A HN 0.908 nan 8.150 nan 0.000 0.451 144 H N -1.259 117.588 119.070 -0.372 0.000 2.563 144 H HA 0.117 4.673 4.556 -0.001 0.000 0.272 144 H C 1.969 177.273 175.328 -0.040 0.000 1.005 144 H CA 0.052 56.057 56.048 -0.072 0.000 1.171 144 H CB 0.125 29.978 29.762 0.151 0.000 1.351 144 H HN 0.531 nan 8.280 nan 0.000 0.602 145 G N -0.469 108.240 108.800 -0.151 0.000 2.777 145 G HA2 0.008 3.969 3.960 0.001 0.000 0.211 145 G HA3 0.008 3.969 3.960 0.001 0.000 0.211 145 G C 1.099 175.486 174.900 -0.855 0.000 1.149 145 G CA 0.110 44.980 45.100 -0.383 0.000 0.785 145 G HN 0.294 nan 8.290 nan 0.000 0.536 146 L N -0.499 120.426 121.223 -0.497 0.000 2.766 146 L HA 0.303 4.644 4.340 0.001 0.000 0.241 146 L C 0.581 177.431 176.870 -0.034 0.000 1.080 146 L CA 0.006 54.644 54.840 -0.337 0.000 0.909 146 L CB 0.764 42.698 42.059 -0.209 0.000 1.277 146 L HN 0.119 nan 8.230 nan 0.000 0.510 147 V N -3.561 116.415 119.914 0.102 0.000 3.156 147 V HA 0.962 5.083 4.120 0.001 0.000 0.310 147 V C -0.759 175.580 176.094 0.407 0.000 1.234 147 V CA -0.662 61.794 62.300 0.260 0.000 1.065 147 V CB 1.565 33.524 31.823 0.225 0.000 1.088 147 V HN -0.062 nan 8.190 nan 0.000 0.451 148 A N 0.115 123.144 122.820 0.349 0.000 2.387 148 A HA 0.976 5.297 4.320 0.001 0.000 0.303 148 A C -0.277 177.506 177.584 0.331 0.000 1.145 148 A CA -0.582 51.632 52.037 0.294 0.000 0.801 148 A CB 1.780 20.857 19.000 0.127 0.000 1.342 148 A HN 1.159 nan 8.150 nan 0.000 0.440 149 S N -0.708 115.091 115.700 0.165 0.000 2.570 149 S HA 0.707 5.178 4.470 0.001 0.000 0.286 149 S C 0.043 174.692 174.600 0.081 0.000 1.099 149 S CA -0.029 58.275 58.200 0.173 0.000 0.913 149 S CB 1.740 65.098 63.200 0.263 0.000 1.085 149 S HN 1.510 nan 8.310 nan 0.000 0.480 150 A N 1.856 124.735 122.820 0.097 0.000 2.466 150 A HA 0.491 4.812 4.320 0.001 0.000 0.238 150 A C 0.688 178.327 177.584 0.091 0.000 1.074 150 A CA 0.082 52.168 52.037 0.082 0.000 0.774 150 A CB -0.496 18.551 19.000 0.078 0.000 1.015 150 A HN 1.013 nan 8.150 nan 0.000 0.498 151 N N -0.992 117.772 118.700 0.108 0.000 2.909 151 N HA -0.148 4.593 4.740 0.001 0.000 0.242 151 N C -0.154 175.484 175.510 0.213 0.000 0.975 151 N CA 2.023 55.168 53.050 0.158 0.000 0.921 151 N CB -1.090 37.467 38.487 0.116 0.000 1.112 151 N HN 0.767 nan 8.380 nan 0.000 0.581 152 K N -0.386 120.098 120.400 0.140 0.000 2.896 152 K HA 0.259 4.580 4.320 0.001 0.000 0.210 152 K C 1.076 177.727 176.600 0.086 0.000 1.116 152 K CA 0.467 56.835 56.287 0.136 0.000 1.050 152 K CB 0.527 33.007 32.500 -0.032 0.000 0.812 152 K HN 0.304 nan 8.250 nan 0.000 0.462 153 S N 0.274 115.987 115.700 0.023 0.000 2.359 153 S HA -0.253 4.218 4.470 0.001 0.000 0.224 153 S C 2.223 176.796 174.600 -0.045 0.000 1.035 153 S CA 1.291 59.471 58.200 -0.033 0.000 1.018 153 S CB -0.228 62.932 63.200 -0.066 0.000 0.876 153 S HN 0.358 nan 8.310 nan 0.000 0.448 154 A N 0.500 123.159 122.820 -0.268 0.000 1.898 154 A HA 0.009 4.330 4.320 0.001 0.000 0.216 154 A C 2.101 179.554 177.584 -0.219 0.000 1.181 154 A CA 1.463 53.236 52.037 -0.442 0.000 0.620 154 A CB -1.183 17.577 19.000 -0.400 0.000 0.819 154 A HN 0.657 nan 8.150 nan 0.000 0.442 155 Y N 0.311 120.546 120.300 -0.109 0.000 2.200 155 Y HA -0.144 4.408 4.550 0.002 0.000 0.290 155 Y C 2.364 178.235 175.900 -0.048 0.000 1.137 155 Y CA 1.934 60.007 58.100 -0.046 0.000 1.163 155 Y CB -0.093 38.387 38.460 0.035 0.000 0.988 155 Y HN 0.074 nan 8.280 nan 0.000 0.518 156 V N 0.217 120.196 119.914 0.108 0.000 2.358 156 V HA -0.298 3.822 4.120 0.001 0.000 0.246 156 V C 2.612 178.718 176.094 0.019 0.000 1.047 156 V CA 1.634 63.985 62.300 0.085 0.000 1.035 156 V CB -1.471 30.368 31.823 0.028 0.000 0.658 156 V HN 0.552 nan 8.190 nan 0.000 0.452 157 A N 0.210 122.985 122.820 -0.075 0.000 1.883 157 A HA -0.158 4.163 4.320 0.001 0.000 0.217 157 A C 2.443 179.964 177.584 -0.105 0.000 1.186 157 A CA 2.268 54.251 52.037 -0.090 0.000 0.624 157 A CB -0.886 18.069 19.000 -0.075 0.000 0.822 157 A HN 0.567 nan 8.150 nan 0.000 0.444 158 A N -0.581 122.110 122.820 -0.214 0.000 1.902 158 A HA -0.143 4.178 4.320 0.001 0.000 0.217 158 A C 2.103 179.581 177.584 -0.177 0.000 1.181 158 A CA 1.825 53.724 52.037 -0.230 0.000 0.623 158 A CB -0.339 18.482 19.000 -0.298 0.000 0.818 158 A HN 0.360 nan 8.150 nan 0.000 0.443 159 K N -0.725 119.553 120.400 -0.203 0.000 2.097 159 K HA -0.113 4.208 4.320 0.001 0.000 0.205 159 K C 1.829 178.385 176.600 -0.073 0.000 1.050 159 K CA 1.646 57.821 56.287 -0.187 0.000 0.938 159 K CB -0.634 31.707 32.500 -0.264 0.000 0.718 159 K HN 0.675 nan 8.250 nan 0.000 0.442 160 H N -0.019 118.991 119.070 -0.101 0.000 2.353 160 H HA -0.070 4.486 4.556 0.001 0.000 0.300 160 H C 2.107 177.408 175.328 -0.044 0.000 1.090 160 H CA 1.813 57.828 56.048 -0.055 0.000 1.327 160 H CB -0.575 29.169 29.762 -0.030 0.000 1.383 160 H HN 0.374 nan 8.280 nan 0.000 0.508 161 G N -0.161 108.677 108.800 0.064 0.000 2.440 161 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 161 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 161 G C 1.835 176.758 174.900 0.038 0.000 1.154 161 G CA 1.255 46.372 45.100 0.028 0.000 0.767 161 G HN 0.321 nan 8.290 nan 0.000 0.552 162 V N 0.470 120.376 119.914 -0.013 0.000 2.343 162 V HA -0.167 3.954 4.120 0.001 0.000 0.247 162 V C 3.021 179.145 176.094 0.051 0.000 1.051 162 V CA 1.445 63.752 62.300 0.011 0.000 1.036 162 V CB -0.334 31.453 31.823 -0.060 0.000 0.654 162 V HN 0.258 nan 8.190 nan 0.000 0.451 163 V N 0.959 120.865 119.914 -0.014 0.000 2.295 163 V HA -0.189 3.932 4.120 0.001 0.000 0.246 163 V C 2.636 178.729 176.094 -0.001 0.000 1.049 163 V CA 2.243 64.522 62.300 -0.036 0.000 1.024 163 V CB -1.415 30.339 31.823 -0.116 0.000 0.648 163 V HN 0.605 nan 8.190 nan 0.000 0.447 164 G N -1.004 107.811 108.800 0.024 0.000 2.421 164 G HA2 -0.317 3.644 3.960 0.001 0.000 0.216 164 G HA3 -0.317 3.644 3.960 0.001 0.000 0.216 164 G C 1.586 176.506 174.900 0.033 0.000 1.171 164 G CA 0.979 46.095 45.100 0.027 0.000 0.775 164 G HN 0.478 nan 8.290 nan 0.000 0.543 165 F N 2.045 121.969 119.950 -0.043 0.000 2.171 165 F HA -0.084 4.444 4.527 0.001 0.000 0.300 165 F C 2.846 178.628 175.800 -0.030 0.000 1.090 165 F CA 2.013 59.991 58.000 -0.036 0.000 1.293 165 F CB -0.286 38.694 39.000 -0.032 0.000 1.013 165 F HN 0.107 nan 8.300 nan 0.000 0.486 166 T N 0.450 115.040 114.554 0.062 0.000 2.708 166 T HA -0.191 4.160 4.350 0.001 0.000 0.266 166 T C 1.895 176.532 174.700 -0.106 0.000 1.037 166 T CA 1.722 63.816 62.100 -0.010 0.000 1.146 166 T CB -0.213 68.668 68.868 0.020 0.000 0.865 166 T HN 0.247 nan 8.240 nan 0.000 0.435 167 K N 0.598 120.943 120.400 -0.091 0.000 2.063 167 K HA -0.060 4.261 4.320 0.001 0.000 0.208 167 K C 2.309 178.821 176.600 -0.146 0.000 1.048 167 K CA 1.043 57.271 56.287 -0.099 0.000 0.928 167 K CB -0.471 31.988 32.500 -0.069 0.000 0.713 167 K HN 0.150 nan 8.250 nan 0.000 0.442 168 V N 1.357 121.142 119.914 -0.215 0.000 2.358 168 V HA -0.233 3.888 4.120 0.001 0.000 0.246 168 V C 2.132 178.056 176.094 -0.283 0.000 1.047 168 V CA 2.076 64.226 62.300 -0.249 0.000 1.035 168 V CB -0.676 30.959 31.823 -0.313 0.000 0.658 168 V HN 0.405 nan 8.190 nan 0.000 0.452 169 T N 0.646 114.966 114.554 -0.391 0.000 2.720 169 T HA -0.220 4.130 4.350 0.001 0.000 0.268 169 T C 2.065 176.661 174.700 -0.173 0.000 1.037 169 T CA 1.758 63.676 62.100 -0.303 0.000 1.144 169 T CB -0.462 68.241 68.868 -0.275 0.000 0.864 169 T HN 0.582 nan 8.240 nan 0.000 0.444 170 A N 1.045 123.777 122.820 -0.147 0.000 1.902 170 A HA 0.040 4.361 4.320 0.001 0.000 0.217 170 A C 2.309 179.835 177.584 -0.096 0.000 1.181 170 A CA 1.150 53.122 52.037 -0.108 0.000 0.623 170 A CB -0.760 18.186 19.000 -0.091 0.000 0.818 170 A HN 0.485 nan 8.150 nan 0.000 0.443 171 L N -0.913 120.249 121.223 -0.102 0.000 2.109 171 L HA -0.133 4.208 4.340 0.001 0.000 0.207 171 L C 2.444 179.267 176.870 -0.079 0.000 1.086 171 L CA 1.279 56.069 54.840 -0.083 0.000 0.760 171 L CB -0.510 41.501 42.059 -0.081 0.000 0.910 171 L HN 0.444 nan 8.230 nan 0.000 0.437 172 E N -0.497 119.646 120.200 -0.095 0.000 2.274 172 E HA -0.140 4.211 4.350 0.001 0.000 0.194 172 E C 1.537 178.097 176.600 -0.068 0.000 0.996 172 E CA 1.564 57.916 56.400 -0.080 0.000 0.840 172 E CB 0.098 29.742 29.700 -0.093 0.000 0.772 172 E HN 0.535 nan 8.360 nan 0.000 0.491 173 T N -2.410 112.099 114.554 -0.075 0.000 3.085 173 T HA 0.434 4.784 4.350 0.001 0.000 0.264 173 T C 0.537 175.198 174.700 -0.065 0.000 1.019 173 T CA -0.198 61.860 62.100 -0.069 0.000 0.910 173 T CB 0.525 69.345 68.868 -0.080 0.000 1.059 173 T HN 0.061 nan 8.240 nan 0.000 0.542 174 A N 0.778 123.561 122.820 -0.061 0.000 2.548 174 A HA 0.523 4.844 4.320 0.001 0.000 0.247 174 A C 1.764 179.321 177.584 -0.045 0.000 1.067 174 A CA 0.459 52.463 52.037 -0.055 0.000 0.757 174 A CB -1.110 17.860 19.000 -0.049 0.000 0.996 174 A HN 1.532 nan 8.150 nan 0.000 0.504 175 G N 1.505 110.279 108.800 -0.044 0.000 2.225 175 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 175 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 175 G C 0.676 175.559 174.900 -0.029 0.000 0.988 175 G CA 0.699 45.780 45.100 -0.033 0.000 0.625 175 G HN 0.814 nan 8.290 nan 0.000 0.527 176 Q N -0.103 119.674 119.800 -0.038 0.000 2.365 176 Q HA 0.393 4.734 4.340 0.001 0.000 0.203 176 Q C 1.905 177.887 176.000 -0.029 0.000 0.929 176 Q CA 0.661 56.446 55.803 -0.030 0.000 0.948 176 Q CB 0.288 29.006 28.738 -0.034 0.000 1.043 176 Q HN 1.527 nan 8.270 nan 0.000 0.505 177 G N 1.110 109.885 108.800 -0.042 0.000 2.175 177 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 177 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 177 G C 0.030 174.819 174.900 -0.185 0.000 0.982 177 G CA -0.222 44.850 45.100 -0.048 0.000 0.641 177 G HN 0.299 nan 8.290 nan 0.000 0.527 178 I N 1.521 121.986 120.570 -0.175 0.000 2.509 178 I HA 0.628 4.799 4.170 0.001 0.000 0.293 178 I C 0.458 176.461 176.117 -0.191 0.000 1.020 178 I CA -0.380 60.778 61.300 -0.237 0.000 1.088 178 I CB 2.348 40.251 38.000 -0.162 0.000 1.267 178 I HN 0.240 nan 8.210 nan 0.000 0.430 179 T N 2.243 116.665 114.554 -0.219 0.000 2.908 179 T HA 0.904 5.255 4.350 0.001 0.000 0.290 179 T C -0.734 173.886 174.700 -0.134 0.000 1.034 179 T CA -0.864 61.141 62.100 -0.158 0.000 1.010 179 T CB 2.058 70.831 68.868 -0.158 0.000 1.068 179 T HN 0.732 nan 8.240 nan 0.000 0.481 180 A N 2.692 125.453 122.820 -0.100 0.000 2.375 180 A HA 0.777 5.098 4.320 0.001 0.000 0.295 180 A C -0.740 176.809 177.584 -0.058 0.000 1.066 180 A CA -0.887 51.107 52.037 -0.073 0.000 0.722 180 A CB 0.930 19.889 19.000 -0.069 0.000 1.206 180 A HN 0.832 nan 8.150 nan 0.000 0.435 181 N N 0.191 118.865 118.700 -0.043 0.000 2.357 181 N HA 0.698 5.438 4.740 0.001 0.000 0.284 181 N C -1.041 174.457 175.510 -0.020 0.000 1.236 181 N CA -0.418 52.612 53.050 -0.033 0.000 0.774 181 N CB 2.475 40.942 38.487 -0.032 0.000 1.534 181 N HN 0.808 nan 8.380 nan 0.000 0.478 182 A N 1.475 124.281 122.820 -0.023 0.000 2.291 182 A HA 0.559 4.880 4.320 0.001 0.000 0.311 182 A C -0.051 177.513 177.584 -0.034 0.000 1.224 182 A CA -0.579 51.441 52.037 -0.028 0.000 0.821 182 A CB -0.005 18.970 19.000 -0.041 0.000 1.172 182 A HN 0.605 nan 8.150 nan 0.000 0.494 183 I N 1.632 122.186 120.570 -0.026 0.000 2.471 183 I HA 0.113 4.284 4.170 0.001 0.000 0.286 183 I C -0.268 175.814 176.117 -0.059 0.000 1.079 183 I CA -0.014 61.270 61.300 -0.027 0.000 1.398 183 I CB 0.942 38.939 38.000 -0.005 0.000 1.403 183 I HN 0.553 nan 8.210 nan 0.000 0.530 184 C N 8.088 127.338 119.300 -0.084 0.000 2.439 184 C HA 0.350 4.811 4.460 0.001 0.000 0.298 184 C C -2.203 172.685 174.990 -0.169 0.000 1.094 184 C CA -1.608 57.323 59.018 -0.145 0.000 1.609 184 C CB -0.611 27.021 27.740 -0.180 0.000 1.723 184 C HN 0.470 nan 8.230 nan 0.000 0.423 185 P HA 0.301 nan 4.420 nan 0.000 0.275 185 P C 0.537 177.681 177.300 -0.259 0.000 1.228 185 P CA 0.585 63.614 63.100 -0.118 0.000 0.786 185 P CB 0.795 32.482 31.700 -0.022 0.000 0.927 186 G N 0.691 109.382 108.800 -0.182 0.000 2.504 186 G HA2 0.174 4.135 3.960 0.001 0.000 0.257 186 G HA3 0.174 4.135 3.960 0.001 0.000 0.257 186 G C -1.007 173.942 174.900 0.082 0.000 1.451 186 G CA -0.898 44.085 45.100 -0.195 0.000 1.059 186 G HN 0.424 nan 8.290 nan 0.000 0.550 187 W N -0.697 120.837 121.300 0.390 0.000 2.264 187 W HA 0.424 5.081 4.660 -0.005 0.000 0.331 187 W C -0.238 176.528 176.519 0.412 0.000 1.364 187 W CA -0.558 57.033 57.345 0.409 0.000 1.253 187 W CB 0.642 30.381 29.460 0.464 0.000 1.215 187 W HN 0.044 nan 8.180 nan 0.000 0.561 188 V N 4.423 124.683 119.914 0.578 0.000 2.588 188 V HA 0.304 4.425 4.120 0.001 0.000 0.304 188 V C 0.190 176.360 176.094 0.126 0.000 1.042 188 V CA -1.446 61.049 62.300 0.325 0.000 0.877 188 V CB 1.732 33.674 31.823 0.198 0.000 0.996 188 V HN 0.497 nan 8.190 nan 0.000 0.425 189 R N 2.973 123.343 120.500 -0.216 0.000 4.164 189 R HA 0.227 4.568 4.340 0.001 0.000 0.195 189 R C 0.536 176.709 176.300 -0.212 0.000 1.712 189 R CA -0.022 55.779 56.100 -0.498 0.000 1.457 189 R CB -0.192 29.444 30.300 -1.106 0.000 1.387 189 R HN 0.970 nan 8.270 nan 0.000 0.785 190 T N -1.762 112.749 114.554 -0.072 0.000 2.849 190 T HA 0.332 4.683 4.350 0.001 0.000 0.276 190 T C -1.734 172.950 174.700 -0.026 0.000 0.971 190 T CA -1.822 60.263 62.100 -0.024 0.000 0.949 190 T CB 1.407 70.295 68.868 0.034 0.000 1.093 190 T HN 0.031 nan 8.240 nan 0.000 0.545 191 P HA 0.007 nan 4.420 nan 0.000 0.219 191 P C 1.706 179.018 177.300 0.019 0.000 1.146 191 P CA 0.430 63.530 63.100 -0.001 0.000 0.808 191 P CB -0.073 31.636 31.700 0.014 0.000 0.779 192 L N -0.969 120.282 121.223 0.047 0.000 2.046 192 L HA -0.152 4.189 4.340 0.001 0.000 0.208 192 L C 1.974 178.886 176.870 0.070 0.000 1.077 192 L CA 1.624 56.507 54.840 0.072 0.000 0.747 192 L CB -0.426 41.698 42.059 0.109 0.000 0.896 192 L HN -0.150 nan 8.230 nan 0.000 0.432 193 V N -0.767 119.187 119.914 0.068 0.000 2.535 193 V HA -0.154 3.967 4.120 0.001 0.000 0.246 193 V C 2.348 178.402 176.094 -0.068 0.000 1.045 193 V CA 1.365 63.684 62.300 0.031 0.000 1.058 193 V CB -0.006 31.869 31.823 0.087 0.000 0.689 193 V HN 0.414 nan 8.190 nan 0.000 0.461 194 E N 0.979 121.137 120.200 -0.069 0.000 2.118 194 E HA -0.266 4.085 4.350 0.001 0.000 0.195 194 E C 2.197 178.763 176.600 -0.057 0.000 0.992 194 E CA 1.636 57.987 56.400 -0.081 0.000 0.804 194 E CB -0.284 29.373 29.700 -0.072 0.000 0.741 194 E HN 0.538 nan 8.360 nan 0.000 0.458 195 K N -0.062 120.318 120.400 -0.033 0.000 2.103 195 K HA -0.233 4.088 4.320 0.001 0.000 0.207 195 K C 2.066 178.644 176.600 -0.037 0.000 1.048 195 K CA 1.687 57.959 56.287 -0.026 0.000 0.930 195 K CB -0.032 32.464 32.500 -0.007 0.000 0.716 195 K HN 0.220 nan 8.250 nan 0.000 0.444 196 Q N 0.276 120.048 119.800 -0.046 0.000 2.083 196 Q HA -0.086 4.255 4.340 0.001 0.000 0.198 196 Q C 2.217 178.164 176.000 -0.088 0.000 0.969 196 Q CA 1.411 57.178 55.803 -0.059 0.000 0.838 196 Q CB -0.088 28.617 28.738 -0.056 0.000 0.900 196 Q HN 0.355 nan 8.270 nan 0.000 0.436 197 I N 0.701 121.202 120.570 -0.115 0.000 2.151 197 I HA -0.322 3.849 4.170 0.001 0.000 0.243 197 I C 2.266 178.344 176.117 -0.065 0.000 1.080 197 I CA 1.099 62.337 61.300 -0.103 0.000 1.339 197 I CB -0.271 37.671 38.000 -0.097 0.000 1.039 197 I HN 0.103 nan 8.210 nan 0.000 0.409 198 S N 0.665 116.332 115.700 -0.054 0.000 2.368 198 S HA -0.179 4.292 4.470 0.001 0.000 0.225 198 S C 2.232 176.812 174.600 -0.034 0.000 1.030 198 S CA 1.379 59.556 58.200 -0.039 0.000 0.999 198 S CB -0.398 62.782 63.200 -0.033 0.000 0.844 198 S HN 0.568 nan 8.310 nan 0.000 0.459 199 A N 1.151 123.950 122.820 -0.036 0.000 1.930 199 A HA 0.082 4.403 4.320 0.001 0.000 0.217 199 A C 2.096 179.663 177.584 -0.028 0.000 1.175 199 A CA 0.905 52.924 52.037 -0.030 0.000 0.627 199 A CB -0.624 18.356 19.000 -0.032 0.000 0.815 199 A HN 0.459 nan 8.150 nan 0.000 0.443 200 L N -0.731 120.471 121.223 -0.036 0.000 2.056 200 L HA -0.157 4.184 4.340 0.001 0.000 0.207 200 L C 2.907 179.760 176.870 -0.028 0.000 1.078 200 L CA 1.316 56.136 54.840 -0.033 0.000 0.749 200 L CB -0.412 41.618 42.059 -0.049 0.000 0.901 200 L HN 0.426 nan 8.230 nan 0.000 0.433 201 A N -0.721 122.081 122.820 -0.031 0.000 1.908 201 A HA -0.275 4.046 4.320 0.001 0.000 0.218 201 A C 2.225 179.797 177.584 -0.019 0.000 1.181 201 A CA 1.930 53.952 52.037 -0.025 0.000 0.627 201 A CB -0.583 18.402 19.000 -0.025 0.000 0.818 201 A HN 0.529 nan 8.150 nan 0.000 0.445 202 E N -0.392 119.797 120.200 -0.019 0.000 2.107 202 E HA -0.178 4.173 4.350 0.001 0.000 0.191 202 E C 2.088 178.681 176.600 -0.013 0.000 0.982 202 E CA 1.182 57.573 56.400 -0.015 0.000 0.809 202 E CB -0.110 29.581 29.700 -0.015 0.000 0.756 202 E HN 0.654 nan 8.360 nan 0.000 0.459 203 K N 0.423 120.815 120.400 -0.014 0.000 2.026 203 K HA -0.148 4.172 4.320 0.001 0.000 0.208 203 K C 1.442 178.037 176.600 -0.009 0.000 1.048 203 K CA 1.694 57.974 56.287 -0.010 0.000 0.929 203 K CB 0.057 32.551 32.500 -0.009 0.000 0.713 203 K HN 0.003 nan 8.250 nan 0.000 0.439 204 N N -0.765 117.928 118.700 -0.011 0.000 2.373 204 N HA 0.068 4.809 4.740 0.001 0.000 0.181 204 N C 0.587 176.091 175.510 -0.010 0.000 1.082 204 N CA 0.958 54.002 53.050 -0.010 0.000 0.885 204 N CB 0.920 39.400 38.487 -0.013 0.000 0.977 204 N HN 0.467 nan 8.380 nan 0.000 0.462 205 G N 0.196 108.990 108.800 -0.011 0.000 2.143 205 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 205 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 205 G C 0.228 175.122 174.900 -0.010 0.000 0.991 205 G CA 0.762 45.856 45.100 -0.010 0.000 0.689 205 G HN 0.380 nan 8.290 nan 0.000 0.522 206 V N -1.904 118.003 119.914 -0.012 0.000 3.109 206 V HA 0.799 4.920 4.120 0.001 0.000 0.317 206 V C 0.804 176.890 176.094 -0.013 0.000 1.074 206 V CA -0.661 61.632 62.300 -0.012 0.000 1.033 206 V CB 1.530 33.345 31.823 -0.014 0.000 1.111 206 V HN 0.413 nan 8.190 nan 0.000 0.458 207 D N 0.762 121.155 120.400 -0.012 0.000 2.369 207 D HA 0.004 4.644 4.640 0.001 0.000 0.241 207 D C 0.746 177.038 176.300 -0.014 0.000 1.271 207 D CA -0.141 53.852 54.000 -0.011 0.000 0.942 207 D CB 1.187 41.982 40.800 -0.009 0.000 1.129 207 D HN 0.641 nan 8.370 nan 0.000 0.476 208 Q N -0.498 119.294 119.800 -0.014 0.000 2.084 208 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 208 Q C 1.683 177.677 176.000 -0.010 0.000 0.978 208 Q CA 1.623 57.416 55.803 -0.016 0.000 0.844 208 Q CB 0.018 28.745 28.738 -0.019 0.000 0.898 208 Q HN 0.426 nan 8.270 nan 0.000 0.426 209 E N -0.858 119.341 120.200 -0.002 0.000 2.216 209 E HA -0.064 4.287 4.350 0.001 0.000 0.192 209 E C 1.935 178.537 176.600 0.003 0.000 0.988 209 E CA 1.281 57.688 56.400 0.011 0.000 0.834 209 E CB -0.269 29.440 29.700 0.015 0.000 0.772 209 E HN 0.383 nan 8.360 nan 0.000 0.479 210 T N 1.299 115.849 114.554 -0.007 0.000 2.777 210 T HA -0.086 4.265 4.350 0.001 0.000 0.266 210 T C 1.970 176.656 174.700 -0.024 0.000 1.040 210 T CA 1.428 63.519 62.100 -0.014 0.000 1.141 210 T CB -0.143 68.716 68.868 -0.014 0.000 0.868 210 T HN 0.270 nan 8.240 nan 0.000 0.444 211 A N 1.456 124.261 122.820 -0.025 0.000 1.898 211 A HA 0.216 4.537 4.320 0.001 0.000 0.216 211 A C 2.650 180.202 177.584 -0.053 0.000 1.181 211 A CA 1.703 53.716 52.037 -0.040 0.000 0.620 211 A CB -1.078 17.898 19.000 -0.040 0.000 0.819 211 A HN 0.495 nan 8.150 nan 0.000 0.442 212 A N -0.209 122.599 122.820 -0.020 0.000 1.902 212 A HA -0.169 4.152 4.320 0.001 0.000 0.217 212 A C 2.260 179.822 177.584 -0.036 0.000 1.181 212 A CA 1.565 53.619 52.037 0.029 0.000 0.623 212 A CB -0.462 18.617 19.000 0.132 0.000 0.818 212 A HN 0.537 nan 8.150 nan 0.000 0.443 213 R N -0.825 119.651 120.500 -0.039 0.000 2.075 213 R HA -0.134 4.207 4.340 0.001 0.000 0.232 213 R C 2.335 178.578 176.300 -0.094 0.000 1.126 213 R CA 1.501 57.556 56.100 -0.074 0.000 0.963 213 R CB -0.253 30.023 30.300 -0.041 0.000 0.858 213 R HN 0.804 nan 8.270 nan 0.000 0.435 214 E N 0.922 121.076 120.200 -0.076 0.000 2.072 214 E HA -0.189 4.162 4.350 0.001 0.000 0.191 214 E C 2.034 178.580 176.600 -0.090 0.000 0.985 214 E CA 0.722 57.080 56.400 -0.070 0.000 0.801 214 E CB -0.002 29.668 29.700 -0.051 0.000 0.750 214 E HN 0.195 nan 8.360 nan 0.000 0.452 215 L N 0.803 121.943 121.223 -0.139 0.000 2.042 215 L HA -0.190 4.151 4.340 0.001 0.000 0.210 215 L C 2.357 179.105 176.870 -0.203 0.000 1.076 215 L CA 1.211 55.918 54.840 -0.222 0.000 0.749 215 L CB -0.200 41.605 42.059 -0.422 0.000 0.893 215 L HN 0.246 nan 8.230 nan 0.000 0.432 216 L N -0.827 120.232 121.223 -0.274 0.000 1.989 216 L HA -0.250 4.091 4.340 0.001 0.000 0.211 216 L C 2.771 179.588 176.870 -0.089 0.000 1.071 216 L CA 1.853 56.565 54.840 -0.214 0.000 0.749 216 L CB -0.613 41.210 42.059 -0.393 0.000 0.890 216 L HN 0.517 nan 8.230 nan 0.000 0.431 217 S N -1.403 114.236 115.700 -0.101 0.000 2.423 217 S HA -0.226 4.245 4.470 0.001 0.000 0.231 217 S C 1.747 176.294 174.600 -0.089 0.000 1.014 217 S CA 1.079 59.228 58.200 -0.085 0.000 0.965 217 S CB -0.356 62.802 63.200 -0.070 0.000 0.785 217 S HN 0.429 nan 8.310 nan 0.000 0.495 218 E N 1.143 121.299 120.200 -0.074 0.000 2.130 218 E HA -0.191 4.160 4.350 0.001 0.000 0.196 218 E C 1.353 177.828 176.600 -0.208 0.000 0.998 218 E CA 1.120 57.467 56.400 -0.088 0.000 0.806 218 E CB 0.108 29.792 29.700 -0.027 0.000 0.738 218 E HN 0.386 nan 8.360 nan 0.000 0.459 219 K N -0.839 119.379 120.400 -0.304 0.000 2.474 219 K HA 0.111 4.432 4.320 0.001 0.000 0.202 219 K C 0.222 176.415 176.600 -0.678 0.000 1.248 219 K CA 0.094 55.886 56.287 -0.825 0.000 0.946 219 K CB 0.954 32.481 32.500 -1.622 0.000 1.102 219 K HN -0.008 nan 8.250 nan 0.000 0.541 220 Q N 1.305 120.943 119.800 -0.269 0.000 2.558 220 Q HA 0.221 4.562 4.340 0.001 0.000 0.252 220 Q C -2.316 173.653 176.000 -0.051 0.000 1.015 220 Q CA -1.860 53.896 55.803 -0.079 0.000 0.720 220 Q CB 1.766 30.547 28.738 0.072 0.000 1.215 220 Q HN -0.190 nan 8.270 nan 0.000 0.500 221 P HA -0.257 nan 4.420 nan 0.000 0.217 221 P C 1.054 178.342 177.300 -0.021 0.000 1.151 221 P CA 1.782 64.864 63.100 -0.030 0.000 0.849 221 P CB 0.235 31.927 31.700 -0.012 0.000 0.787 222 S N -0.695 115.002 115.700 -0.006 0.000 2.474 222 S HA -0.107 4.364 4.470 0.001 0.000 0.235 222 S C 1.236 175.821 174.600 -0.025 0.000 0.997 222 S CA 0.695 58.892 58.200 -0.005 0.000 0.949 222 S CB -1.348 61.860 63.200 0.014 0.000 0.766 222 S HN 0.133 nan 8.310 nan 0.000 0.517 223 L N -0.773 120.418 121.223 -0.052 0.000 4.179 223 L HA -0.180 4.161 4.340 0.001 0.000 0.418 223 L C -0.547 176.251 176.870 -0.120 0.000 1.168 223 L CA 0.400 55.182 54.840 -0.096 0.000 0.972 223 L CB -2.058 39.958 42.059 -0.072 0.000 2.005 223 L HN 0.463 nan 8.230 nan 0.000 0.935 224 Q N -0.357 119.389 119.800 -0.091 0.000 2.356 224 Q HA 0.550 4.891 4.340 0.001 0.000 0.270 224 Q C -0.360 175.621 176.000 -0.031 0.000 1.058 224 Q CA -0.571 55.204 55.803 -0.046 0.000 0.802 224 Q CB 1.865 30.621 28.738 0.030 0.000 1.303 224 Q HN 0.029 nan 8.270 nan 0.000 0.444 225 F N 0.426 120.438 119.950 0.104 0.000 2.459 225 F HA 0.134 4.662 4.527 0.003 0.000 0.346 225 F C 0.931 176.803 175.800 0.120 0.000 1.128 225 F CA -0.311 57.774 58.000 0.143 0.000 1.268 225 F CB 0.578 39.646 39.000 0.114 0.000 1.161 225 F HN 0.133 nan 8.300 nan 0.000 0.583 226 V N 1.372 121.494 119.914 0.346 0.000 2.881 226 V HA 0.270 4.391 4.120 0.001 0.000 0.303 226 V C 0.287 176.499 176.094 0.197 0.000 1.070 226 V CA -0.474 61.957 62.300 0.217 0.000 1.074 226 V CB 1.430 33.360 31.823 0.179 0.000 1.012 226 V HN 0.887 nan 8.190 nan 0.000 0.482 227 T N 1.156 115.787 114.554 0.130 0.000 2.912 227 T HA 0.452 4.803 4.350 0.001 0.000 0.288 227 T C -2.124 172.620 174.700 0.073 0.000 1.030 227 T CA -2.149 60.009 62.100 0.096 0.000 1.020 227 T CB 2.031 70.946 68.868 0.078 0.000 1.056 227 T HN 0.387 nan 8.240 nan 0.000 0.480 228 P HA -0.111 nan 4.420 nan 0.000 0.218 228 P C 1.211 178.536 177.300 0.043 0.000 1.148 228 P CA 1.153 64.282 63.100 0.048 0.000 0.822 228 P CB 0.033 31.756 31.700 0.039 0.000 0.784 229 E N 0.279 120.504 120.200 0.042 0.000 2.058 229 E HA -0.243 4.108 4.350 0.001 0.000 0.194 229 E C 2.075 178.698 176.600 0.038 0.000 0.997 229 E CA 1.024 57.446 56.400 0.037 0.000 0.801 229 E CB -1.091 28.631 29.700 0.037 0.000 0.746 229 E HN 0.305 nan 8.360 nan 0.000 0.450 230 Q N 0.731 120.557 119.800 0.043 0.000 2.084 230 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 230 Q C 2.404 178.429 176.000 0.041 0.000 0.978 230 Q CA 1.389 57.216 55.803 0.041 0.000 0.844 230 Q CB -0.201 28.565 28.738 0.047 0.000 0.898 230 Q HN 0.334 nan 8.270 nan 0.000 0.426 231 L N -0.274 120.977 121.223 0.045 0.000 2.093 231 L HA -0.110 4.230 4.340 0.001 0.000 0.208 231 L C 2.389 179.284 176.870 0.042 0.000 1.085 231 L CA 0.998 55.864 54.840 0.043 0.000 0.755 231 L CB -0.821 41.264 42.059 0.043 0.000 0.904 231 L HN 0.348 nan 8.230 nan 0.000 0.435 232 G N 0.025 108.848 108.800 0.038 0.000 2.446 232 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 232 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 232 G C 1.616 176.541 174.900 0.042 0.000 1.168 232 G CA 0.759 45.879 45.100 0.032 0.000 0.771 232 G HN 0.471 nan 8.290 nan 0.000 0.551 233 G N 0.187 109.014 108.800 0.044 0.000 2.442 233 G HA2 -0.183 3.778 3.960 0.001 0.000 0.219 233 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 233 G C 1.848 176.807 174.900 0.098 0.000 1.141 233 G CA 1.831 46.967 45.100 0.058 0.000 0.763 233 G HN 0.411 nan 8.290 nan 0.000 0.554 234 T N 1.515 116.122 114.554 0.088 0.000 2.777 234 T HA 0.087 4.438 4.350 0.001 0.000 0.266 234 T C 2.827 177.620 174.700 0.155 0.000 1.040 234 T CA 1.381 63.560 62.100 0.132 0.000 1.141 234 T CB -0.338 68.579 68.868 0.082 0.000 0.868 234 T HN 0.380 nan 8.240 nan 0.000 0.444 235 A N 1.123 123.997 122.820 0.089 0.000 1.877 235 A HA -0.053 4.268 4.320 0.001 0.000 0.216 235 A C 2.596 180.215 177.584 0.058 0.000 1.186 235 A CA 1.352 53.424 52.037 0.059 0.000 0.620 235 A CB -1.128 17.893 19.000 0.036 0.000 0.822 235 A HN 0.331 nan 8.150 nan 0.000 0.443 236 V N -1.025 118.933 119.914 0.073 0.000 2.287 236 V HA -0.268 3.853 4.120 0.001 0.000 0.248 236 V C 2.294 178.444 176.094 0.094 0.000 1.053 236 V CA 2.300 64.641 62.300 0.068 0.000 1.027 236 V CB -0.937 30.927 31.823 0.067 0.000 0.646 236 V HN 0.658 nan 8.190 nan 0.000 0.447 237 F N 0.478 120.434 119.950 0.009 0.000 2.095 237 F HA -0.200 4.327 4.527 0.001 0.000 0.298 237 F C 2.029 177.837 175.800 0.013 0.000 1.104 237 F CA 1.770 59.776 58.000 0.011 0.000 1.232 237 F CB -0.408 38.596 39.000 0.006 0.000 0.987 237 F HN 0.045 nan 8.300 nan 0.000 0.475 238 L N -0.040 121.066 121.223 -0.194 0.000 2.191 238 L HA -0.156 4.185 4.340 0.001 0.000 0.212 238 L C 2.633 179.369 176.870 -0.224 0.000 1.103 238 L CA 1.004 55.669 54.840 -0.291 0.000 0.769 238 L CB -1.029 40.981 42.059 -0.081 0.000 0.908 238 L HN 0.281 nan 8.230 nan 0.000 0.438 239 A N -0.478 122.275 122.820 -0.112 0.000 2.119 239 A HA -0.030 4.291 4.320 0.001 0.000 0.216 239 A C 1.524 179.106 177.584 -0.003 0.000 1.152 239 A CA 0.745 52.767 52.037 -0.025 0.000 0.708 239 A CB -0.389 18.630 19.000 0.030 0.000 0.805 239 A HN 0.458 nan 8.150 nan 0.000 0.460 240 S N -0.501 115.133 115.700 -0.109 0.000 2.624 240 S HA 0.135 4.606 4.470 0.001 0.000 0.263 240 S C 0.380 174.931 174.600 -0.082 0.000 1.287 240 S CA -0.023 58.129 58.200 -0.079 0.000 0.990 240 S CB 0.641 63.790 63.200 -0.085 0.000 0.950 240 S HN 0.336 nan 8.310 nan 0.000 0.561 241 D N 0.944 121.330 120.400 -0.022 0.000 2.269 241 D HA 0.017 4.658 4.640 0.001 0.000 0.208 241 D C 2.054 178.332 176.300 -0.036 0.000 0.963 241 D CA 1.243 55.242 54.000 -0.002 0.000 0.864 241 D CB -0.424 40.388 40.800 0.020 0.000 0.936 241 D HN 0.715 nan 8.370 nan 0.000 0.505 242 A N 1.028 123.817 122.820 -0.051 0.000 2.070 242 A HA 0.017 4.338 4.320 0.001 0.000 0.220 242 A C 2.041 179.555 177.584 -0.117 0.000 1.159 242 A CA 1.462 53.489 52.037 -0.018 0.000 0.656 242 A CB -0.137 18.936 19.000 0.122 0.000 0.800 242 A HN 0.194 nan 8.150 nan 0.000 0.453 243 A N -0.862 121.766 122.820 -0.320 0.000 2.415 243 A HA 0.601 4.922 4.320 0.001 0.000 0.248 243 A C 1.826 179.299 177.584 -0.186 0.000 1.299 243 A CA 0.815 52.636 52.037 -0.360 0.000 0.899 243 A CB -0.629 17.951 19.000 -0.700 0.000 0.997 243 A HN 0.794 nan 8.150 nan 0.000 0.506 244 A N -0.748 122.006 122.820 -0.110 0.000 2.019 244 A HA -0.113 4.208 4.320 0.001 0.000 0.219 244 A C 1.743 179.287 177.584 -0.068 0.000 1.164 244 A CA 1.271 53.264 52.037 -0.073 0.000 0.644 244 A CB -0.094 18.892 19.000 -0.024 0.000 0.805 244 A HN 0.394 nan 8.150 nan 0.000 0.449 245 Q N -0.703 119.065 119.800 -0.054 0.000 2.198 245 Q HA 0.348 4.689 4.340 0.001 0.000 0.209 245 Q C -0.425 175.552 176.000 -0.038 0.000 0.848 245 Q CA 0.095 55.875 55.803 -0.039 0.000 0.974 245 Q CB 0.336 29.062 28.738 -0.019 0.000 1.115 245 Q HN 0.664 nan 8.270 nan 0.000 0.494 246 I N 1.091 121.628 120.570 -0.056 0.000 2.291 246 I HA 0.219 4.390 4.170 0.001 0.000 0.292 246 I C 0.055 176.135 176.117 -0.061 0.000 1.064 246 I CA 0.021 61.296 61.300 -0.042 0.000 1.269 246 I CB 1.042 39.020 38.000 -0.036 0.000 1.418 246 I HN -0.214 nan 8.210 nan 0.000 0.485 247 T N 3.570 118.094 114.554 -0.050 0.000 2.932 247 T HA 0.525 4.876 4.350 0.001 0.000 0.318 247 T C 0.354 175.022 174.700 -0.053 0.000 1.265 247 T CA 0.272 62.335 62.100 -0.062 0.000 1.036 247 T CB 1.509 70.333 68.868 -0.074 0.000 1.209 247 T HN 0.901 nan 8.240 nan 0.000 0.484 248 G N 2.260 111.025 108.800 -0.058 0.000 2.198 248 G HA2 -0.172 3.789 3.960 0.001 0.000 0.260 248 G HA3 -0.172 3.789 3.960 0.001 0.000 0.260 248 G C 0.195 175.068 174.900 -0.045 0.000 1.025 248 G CA 0.752 45.818 45.100 -0.057 0.000 0.769 248 G HN 0.987 nan 8.290 nan 0.000 0.507 249 T N -0.617 113.915 114.554 -0.037 0.000 2.907 249 T HA 0.788 5.139 4.350 0.001 0.000 0.290 249 T C 0.422 175.104 174.700 -0.031 0.000 1.066 249 T CA 0.578 62.660 62.100 -0.030 0.000 1.012 249 T CB 1.492 70.350 68.868 -0.017 0.000 1.184 249 T HN 0.916 nan 8.240 nan 0.000 0.522 250 T N -0.140 114.394 114.554 -0.034 0.000 2.859 250 T HA 0.713 5.064 4.350 0.001 0.000 0.281 250 T C -0.774 173.910 174.700 -0.027 0.000 1.005 250 T CA -0.673 61.401 62.100 -0.043 0.000 1.025 250 T CB 1.252 70.077 68.868 -0.071 0.000 0.977 250 T HN 0.315 nan 8.240 nan 0.000 0.458 251 V N 2.914 122.814 119.914 -0.022 0.000 2.326 251 V HA 0.374 4.495 4.120 0.001 0.000 0.281 251 V C 0.135 176.210 176.094 -0.032 0.000 1.015 251 V CA -0.768 61.528 62.300 -0.007 0.000 0.823 251 V CB 1.317 33.161 31.823 0.036 0.000 1.009 251 V HN 1.083 nan 8.190 nan 0.000 0.436 252 S N 4.048 119.721 115.700 -0.044 0.000 2.448 252 S HA 0.381 4.852 4.470 0.001 0.000 0.279 252 S C 0.078 174.653 174.600 -0.043 0.000 1.195 252 S CA -0.353 57.806 58.200 -0.067 0.000 1.051 252 S CB 1.061 64.216 63.200 -0.076 0.000 0.948 252 S HN 0.492 nan 8.310 nan 0.000 0.493 253 V N 4.477 124.364 119.914 -0.045 0.000 2.235 253 V HA 0.306 4.427 4.120 0.001 0.000 0.266 253 V C -0.005 176.087 176.094 -0.004 0.000 1.055 253 V CA -0.557 61.736 62.300 -0.012 0.000 0.844 253 V CB 0.432 32.257 31.823 0.004 0.000 1.097 253 V HN 0.959 nan 8.190 nan 0.000 0.453 254 D N 1.598 122.006 120.400 0.014 0.000 2.563 254 D HA 0.147 4.788 4.640 0.001 0.000 0.256 254 D C 1.278 177.656 176.300 0.130 0.000 1.400 254 D CA 0.340 54.370 54.000 0.050 0.000 0.800 254 D CB 0.329 41.100 40.800 -0.048 0.000 1.145 254 D HN 0.610 nan 8.370 nan 0.000 0.501 255 G N 0.420 109.272 108.800 0.086 0.000 2.258 255 G HA2 -0.023 3.938 3.960 0.001 0.000 0.274 255 G HA3 -0.023 3.938 3.960 0.001 0.000 0.274 255 G C 1.256 176.201 174.900 0.075 0.000 1.021 255 G CA 0.875 46.021 45.100 0.077 0.000 0.798 255 G HN 1.505 nan 8.290 nan 0.000 0.507 256 G N -2.250 106.601 108.800 0.084 0.000 2.176 256 G HA2 -0.305 3.655 3.960 0.001 0.000 0.232 256 G HA3 -0.305 3.655 3.960 0.001 0.000 0.232 256 G C 1.260 176.239 174.900 0.132 0.000 0.986 256 G CA 0.926 46.073 45.100 0.077 0.000 0.643 256 G HN 1.197 nan 8.290 nan 0.000 0.522 257 W N 2.360 123.620 121.300 -0.065 0.000 2.302 257 W HA -0.224 4.443 4.660 0.011 0.000 0.320 257 W C 2.254 178.730 176.519 -0.072 0.000 1.241 257 W CA 3.513 60.804 57.345 -0.090 0.000 1.264 257 W CB -1.096 28.266 29.460 -0.163 0.000 1.154 257 W HN 0.647 nan 8.180 nan 0.000 0.483 258 T N -1.635 113.091 114.554 0.287 0.000 3.129 258 T HA 0.346 4.697 4.350 0.001 0.000 0.251 258 T C 1.817 176.576 174.700 0.097 0.000 1.117 258 T CA 0.744 62.942 62.100 0.163 0.000 1.034 258 T CB -0.300 68.582 68.868 0.022 0.000 0.968 258 T HN 0.100 nan 8.240 nan 0.000 0.526 259 A N 2.326 125.198 122.820 0.086 0.000 2.014 259 A HA 0.153 4.474 4.320 0.001 0.000 0.218 259 A C 1.611 179.222 177.584 0.045 0.000 1.163 259 A CA 0.284 52.351 52.037 0.050 0.000 0.652 259 A CB -0.301 18.722 19.000 0.039 0.000 0.808 259 A HN 0.767 nan 8.150 nan 0.000 0.449 260 R N 0.000 120.531 120.500 0.052 0.000 2.786 260 R HA 0.000 4.341 4.340 0.001 0.000 0.208 260 R CA 0.000 56.121 56.100 0.034 0.000 0.921 260 R CB 0.000 30.307 30.300 0.012 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535