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 1ua4_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTWEELYKNA IEKAIKSVPK VKGVLLGYNT NIDAIKYLDS KDLEERIIKA DATA SEQUENCE GKEEVIKYSE ELPDKINTVS QLLGSILWSI RRGKAAELFV ESCPVRFYMK DATA SEQUENCE RWGWNELRMG GQAGIMANLL GGVYGVPVIV HVPQLSRLQA NLFLDGPIYV DATA SEQUENCE PTLENGEVKL IHPKEFSGDE ENCIHYIYEF PRGFRVFEFE APRENRFIGS DATA SEQUENCE ADDYNTTLFI REEFRESFSE VIKNVQLAIL SGLQALTKEN YKEPFEIVKS DATA SEQUENCE NLEVLNEREI PVHLEFAFTP DEKVREEILN VLGMFYSVGL NEVELASIME DATA SEQUENCE ILGEKKLAKE LLAHDPVDPI AVTEAMLKLA KKTGVKRIHF HTYGYYLALT DATA SEQUENCE EYKGEHVRDA LLFAALAAAA KAMKGNITSL EEIREATSVP VNEKATQVEE DATA SEQUENCE KLRAEYGIKE GIGEVEGYQI AFIPTKIVAK PKSTVGIGDT ISSSAFIGEF DATA SEQUENCE SFTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.199 177.300 -0.168 0.000 1.155 2 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 3 T N -3.126 111.371 114.554 -0.095 0.000 2.766 3 T HA 0.196 4.548 4.350 0.003 0.000 0.295 3 T C 0.717 175.383 174.700 -0.057 0.000 1.024 3 T CA -0.017 62.039 62.100 -0.072 0.000 1.018 3 T CB 0.740 69.632 68.868 0.040 0.000 1.002 3 T HN 0.483 nan 8.240 nan 0.000 0.532 4 W N 0.152 121.514 121.300 0.104 0.000 2.363 4 W HA -0.009 4.652 4.660 0.001 0.000 0.296 4 W C 2.672 179.336 176.519 0.243 0.000 1.212 4 W CA 0.484 57.920 57.345 0.151 0.000 1.260 4 W CB -0.055 29.518 29.460 0.188 0.000 1.131 4 W HN 0.731 nan 8.180 nan 0.000 0.530 5 E N 0.583 121.028 120.200 0.410 0.000 2.085 5 E HA -0.206 4.146 4.350 0.003 0.000 0.194 5 E C 1.739 178.487 176.600 0.246 0.000 0.994 5 E CA 1.541 58.122 56.400 0.302 0.000 0.801 5 E CB -0.461 29.339 29.700 0.167 0.000 0.743 5 E HN 0.533 nan 8.360 nan 0.000 0.453 6 E N 0.443 120.739 120.200 0.161 0.000 2.106 6 E HA -0.092 4.260 4.350 0.003 0.000 0.192 6 E C 2.361 179.020 176.600 0.100 0.000 0.984 6 E CA 0.478 56.936 56.400 0.098 0.000 0.806 6 E CB -0.091 29.631 29.700 0.037 0.000 0.750 6 E HN 0.199 nan 8.360 nan 0.000 0.458 7 L N -0.077 121.207 121.223 0.102 0.000 2.046 7 L HA -0.192 4.150 4.340 0.003 0.000 0.208 7 L C 2.306 179.246 176.870 0.116 0.000 1.077 7 L CA 1.206 56.081 54.840 0.060 0.000 0.747 7 L CB -0.444 41.618 42.059 0.005 0.000 0.896 7 L HN 0.169 nan 8.230 nan 0.000 0.432 8 Y N 0.358 120.761 120.300 0.171 0.000 2.145 8 Y HA -0.332 4.223 4.550 0.010 0.000 0.286 8 Y C 2.759 178.728 175.900 0.114 0.000 1.145 8 Y CA 1.740 59.932 58.100 0.154 0.000 1.148 8 Y CB -0.101 38.441 38.460 0.138 0.000 0.981 8 Y HN 0.036 nan 8.280 nan 0.000 0.507 9 K N 0.816 121.372 120.400 0.260 0.000 2.032 9 K HA -0.185 4.137 4.320 0.003 0.000 0.209 9 K C 1.525 178.188 176.600 0.105 0.000 1.048 9 K CA 2.034 58.414 56.287 0.156 0.000 0.927 9 K CB -0.503 32.063 32.500 0.110 0.000 0.712 9 K HN 0.207 nan 8.250 nan 0.000 0.441 10 N N 0.459 119.202 118.700 0.072 0.000 2.166 10 N HA -0.141 4.601 4.740 0.003 0.000 0.186 10 N C 1.666 177.178 175.510 0.003 0.000 1.019 10 N CA 1.457 54.516 53.050 0.015 0.000 0.856 10 N CB -0.493 37.983 38.487 -0.018 0.000 0.993 10 N HN 0.356 nan 8.380 nan 0.000 0.426 11 A N 1.133 123.983 122.820 0.049 0.000 1.902 11 A HA -0.100 4.222 4.320 0.003 0.000 0.217 11 A C 2.258 179.929 177.584 0.143 0.000 1.181 11 A CA 1.004 53.089 52.037 0.080 0.000 0.623 11 A CB -0.581 18.505 19.000 0.143 0.000 0.818 11 A HN 0.214 nan 8.150 nan 0.000 0.443 12 I N -0.282 120.396 120.570 0.181 0.000 2.353 12 I HA -0.127 4.044 4.170 0.003 0.000 0.248 12 I C 1.994 178.151 176.117 0.068 0.000 1.119 12 I CA 1.533 62.943 61.300 0.182 0.000 1.417 12 I CB -0.351 37.784 38.000 0.225 0.000 1.078 12 I HN 0.248 nan 8.210 nan 0.000 0.421 13 E N 0.654 120.883 120.200 0.049 0.000 2.077 13 E HA -0.279 4.073 4.350 0.003 0.000 0.193 13 E C 2.157 178.746 176.600 -0.018 0.000 0.989 13 E CA 1.156 57.564 56.400 0.012 0.000 0.800 13 E CB -0.397 29.308 29.700 0.008 0.000 0.746 13 E HN 0.544 nan 8.360 nan 0.000 0.452 14 K N 0.578 120.958 120.400 -0.034 0.000 2.025 14 K HA -0.068 4.254 4.320 0.003 0.000 0.207 14 K C 2.091 178.722 176.600 0.051 0.000 1.049 14 K CA 1.227 57.480 56.287 -0.056 0.000 0.933 14 K CB -0.071 32.285 32.500 -0.241 0.000 0.714 14 K HN 0.060 nan 8.250 nan 0.000 0.438 15 A N 1.288 124.133 122.820 0.041 0.000 1.898 15 A HA -0.111 4.211 4.320 0.003 0.000 0.216 15 A C 2.059 179.431 177.584 -0.353 0.000 1.181 15 A CA 1.329 53.206 52.037 -0.267 0.000 0.620 15 A CB -0.578 17.833 19.000 -0.981 0.000 0.819 15 A HN 0.359 nan 8.150 nan 0.000 0.442 16 I N -0.375 120.070 120.570 -0.209 0.000 2.335 16 I HA -0.278 3.894 4.170 0.003 0.000 0.251 16 I C 2.559 178.617 176.117 -0.099 0.000 1.129 16 I CA 1.940 63.160 61.300 -0.133 0.000 1.402 16 I CB -0.177 37.800 38.000 -0.039 0.000 1.069 16 I HN 0.458 nan 8.210 nan 0.000 0.424 17 K N 0.832 121.187 120.400 -0.076 0.000 2.128 17 K HA -0.105 4.217 4.320 0.003 0.000 0.202 17 K C 2.302 178.866 176.600 -0.059 0.000 1.050 17 K CA 1.539 57.795 56.287 -0.052 0.000 0.966 17 K CB 0.057 32.536 32.500 -0.036 0.000 0.759 17 K HN 0.311 nan 8.250 nan 0.000 0.454 18 S N 0.260 115.924 115.700 -0.059 0.000 2.377 18 S HA -0.060 4.412 4.470 0.003 0.000 0.223 18 S C 2.115 176.634 174.600 -0.135 0.000 1.030 18 S CA 0.838 59.000 58.200 -0.064 0.000 0.970 18 S CB -0.506 62.722 63.200 0.046 0.000 0.830 18 S HN 0.086 nan 8.310 nan 0.000 0.473 19 V N 3.602 123.381 119.914 -0.226 0.000 2.282 19 V HA -0.100 4.022 4.120 0.003 0.000 0.249 19 V C -0.607 175.436 176.094 -0.085 0.000 1.057 19 V CA 2.144 64.312 62.300 -0.220 0.000 1.032 19 V CB -1.845 29.755 31.823 -0.373 0.000 0.645 19 V HN 0.401 nan 8.190 nan 0.000 0.447 20 P HA -0.108 nan 4.420 nan 0.000 0.231 20 P C 1.259 178.559 177.300 -0.000 0.000 1.158 20 P CA 1.144 64.242 63.100 -0.004 0.000 0.763 20 P CB -0.105 31.593 31.700 -0.004 0.000 0.805 21 K N -1.131 119.254 120.400 -0.025 0.000 2.400 21 K HA 0.079 4.401 4.320 0.003 0.000 0.194 21 K C 0.290 176.892 176.600 0.002 0.000 1.033 21 K CA 0.096 56.370 56.287 -0.022 0.000 1.021 21 K CB 0.054 32.523 32.500 -0.051 0.000 0.808 21 K HN -0.002 nan 8.250 nan 0.000 0.505 22 V N 3.190 123.119 119.914 0.025 0.000 2.540 22 V HA -0.067 4.055 4.120 0.003 0.000 0.297 22 V C 1.238 177.375 176.094 0.072 0.000 1.024 22 V CA 0.390 62.745 62.300 0.091 0.000 1.105 22 V CB 0.827 32.721 31.823 0.117 0.000 0.938 22 V HN 0.186 nan 8.190 nan 0.000 0.482 23 K N 3.242 123.685 120.400 0.072 0.000 2.155 23 K HA 0.167 4.489 4.320 0.003 0.000 0.203 23 K C 0.828 177.443 176.600 0.026 0.000 1.052 23 K CA 1.026 57.336 56.287 0.038 0.000 0.948 23 K CB 0.157 32.672 32.500 0.024 0.000 0.728 23 K HN 0.908 nan 8.250 nan 0.000 0.448 24 G N -0.320 108.491 108.800 0.018 0.000 2.596 24 G HA2 0.401 4.363 3.960 0.003 0.000 0.296 24 G HA3 0.401 4.363 3.960 0.003 0.000 0.296 24 G C -1.773 173.116 174.900 -0.018 0.000 1.513 24 G CA -0.686 44.416 45.100 0.004 0.000 0.851 24 G HN -0.131 nan 8.290 nan 0.000 0.548 25 V N 1.377 121.294 119.914 0.004 0.000 2.686 25 V HA 0.602 4.724 4.120 0.003 0.000 0.306 25 V C -0.464 175.643 176.094 0.020 0.000 1.065 25 V CA -0.827 61.475 62.300 0.004 0.000 0.894 25 V CB 1.690 33.535 31.823 0.037 0.000 1.004 25 V HN 0.923 nan 8.190 nan 0.000 0.424 26 L N 6.159 127.393 121.223 0.017 0.000 2.292 26 L HA 0.667 5.009 4.340 0.003 0.000 0.284 26 L C -0.905 176.001 176.870 0.061 0.000 1.065 26 L CA 0.402 55.267 54.840 0.042 0.000 0.806 26 L CB 0.787 42.864 42.059 0.030 0.000 1.175 26 L HN 0.584 nan 8.230 nan 0.000 0.431 27 L N 5.608 126.869 121.223 0.063 0.000 2.381 27 L HA 0.897 5.239 4.340 0.003 0.000 0.274 27 L C 0.089 176.915 176.870 -0.073 0.000 0.988 27 L CA -0.394 54.450 54.840 0.007 0.000 0.824 27 L CB 1.806 43.881 42.059 0.026 0.000 1.263 27 L HN 0.801 nan 8.230 nan 0.000 0.410 28 G N 0.511 109.161 108.800 -0.250 0.000 2.660 28 G HA2 0.493 4.455 3.960 0.003 0.000 0.290 28 G HA3 0.493 4.455 3.960 0.003 0.000 0.290 28 G C -1.252 173.386 174.900 -0.436 0.000 1.432 28 G CA -0.164 44.630 45.100 -0.510 0.000 0.807 28 G HN 0.433 nan 8.290 nan 0.000 0.485 29 Y N -0.390 119.852 120.300 -0.097 0.000 2.471 29 Y HA 0.249 4.801 4.550 0.003 0.000 0.249 29 Y C 1.033 176.963 175.900 0.050 0.000 1.116 29 Y CA -0.692 57.309 58.100 -0.165 0.000 1.240 29 Y CB 0.772 38.979 38.460 -0.422 0.000 1.251 29 Y HN 0.494 nan 8.280 nan 0.000 0.527 30 N N 0.896 119.675 118.700 0.133 0.000 2.422 30 N HA 0.273 5.015 4.740 0.003 0.000 0.266 30 N C -0.755 174.766 175.510 0.019 0.000 1.007 30 N CA -0.057 53.049 53.050 0.094 0.000 0.941 30 N CB 1.528 40.059 38.487 0.075 0.000 1.115 30 N HN -0.132 nan 8.380 nan 0.000 0.492 31 T N 1.617 116.165 114.554 -0.010 0.000 2.921 31 T HA 0.524 4.876 4.350 0.003 0.000 0.297 31 T C -0.559 174.037 174.700 -0.173 0.000 1.013 31 T CA -0.744 61.303 62.100 -0.087 0.000 0.990 31 T CB 0.999 69.855 68.868 -0.021 0.000 1.023 31 T HN 0.878 nan 8.240 nan 0.000 0.447 32 N N 1.413 119.942 118.700 -0.285 0.000 3.344 32 N HA 0.607 5.349 4.740 0.003 0.000 0.296 32 N C -1.711 173.570 175.510 -0.381 0.000 1.571 32 N CA -1.056 51.772 53.050 -0.371 0.000 0.844 32 N CB 0.924 39.017 38.487 -0.657 0.000 1.718 32 N HN 0.422 nan 8.380 nan 0.000 0.589 33 I N 0.113 120.449 120.570 -0.389 0.000 2.339 33 I HA 0.317 4.489 4.170 0.003 0.000 0.290 33 I C -0.974 174.888 176.117 -0.425 0.000 0.994 33 I CA -0.639 60.434 61.300 -0.378 0.000 1.191 33 I CB 1.317 39.108 38.000 -0.349 0.000 1.343 33 I HN 0.432 nan 8.210 nan 0.000 0.458 34 D N 5.797 125.958 120.400 -0.398 0.000 2.274 34 D HA 0.442 5.084 4.640 0.003 0.000 0.239 34 D C -0.219 175.782 176.300 -0.498 0.000 1.104 34 D CA -0.057 53.707 54.000 -0.394 0.000 0.840 34 D CB 1.899 42.518 40.800 -0.302 0.000 1.100 34 D HN 0.548 nan 8.370 nan 0.000 0.477 35 A N 4.063 126.496 122.820 -0.644 0.000 2.280 35 A HA 0.452 4.774 4.320 0.003 0.000 0.320 35 A C 0.084 177.380 177.584 -0.479 0.000 1.366 35 A CA -0.568 50.990 52.037 -0.798 0.000 0.938 35 A CB -0.174 18.078 19.000 -1.246 0.000 1.157 35 A HN 0.578 nan 8.150 nan 0.000 0.536 36 I N 2.572 122.922 120.570 -0.366 0.000 2.315 36 I HA 0.279 4.451 4.170 0.003 0.000 0.291 36 I C 0.402 176.270 176.117 -0.416 0.000 1.006 36 I CA -0.212 60.843 61.300 -0.409 0.000 1.265 36 I CB 1.358 39.101 38.000 -0.429 0.000 1.387 36 I HN 0.619 nan 8.210 nan 0.000 0.475 37 K N 6.435 126.537 120.400 -0.496 0.000 2.244 37 K HA 0.382 4.704 4.320 0.003 0.000 0.260 37 K C -1.553 174.769 176.600 -0.462 0.000 0.951 37 K CA -0.622 55.421 56.287 -0.407 0.000 0.826 37 K CB 1.089 33.377 32.500 -0.354 0.000 1.108 37 K HN 0.336 nan 8.250 nan 0.000 0.433 38 Y N 4.619 124.879 120.300 -0.066 0.000 2.477 38 Y HA 0.207 4.760 4.550 0.006 0.000 0.349 38 Y C 0.304 176.184 175.900 -0.034 0.000 0.977 38 Y CA -0.554 57.513 58.100 -0.056 0.000 1.214 38 Y CB 0.484 38.925 38.460 -0.031 0.000 1.124 38 Y HN 0.403 nan 8.280 nan 0.000 0.521 39 L N 3.244 124.488 121.223 0.036 0.000 2.529 39 L HA -0.042 4.300 4.340 0.003 0.000 0.287 39 L C 0.211 177.217 176.870 0.227 0.000 1.241 39 L CA 0.675 55.550 54.840 0.058 0.000 0.857 39 L CB 0.355 42.328 42.059 -0.143 0.000 1.113 39 L HN 0.614 nan 8.230 nan 0.000 0.504 40 D N 0.403 121.038 120.400 0.391 0.000 2.502 40 D HA 0.237 4.879 4.640 0.003 0.000 0.249 40 D C 0.631 177.190 176.300 0.431 0.000 1.092 40 D CA -0.439 53.805 54.000 0.407 0.000 0.839 40 D CB 1.659 42.611 40.800 0.253 0.000 1.264 40 D HN 0.441 nan 8.370 nan 0.000 0.511 41 S N 2.784 118.645 115.700 0.269 0.000 2.377 41 S HA -0.186 4.286 4.470 0.003 0.000 0.224 41 S C 1.711 176.256 174.600 -0.091 0.000 1.042 41 S CA 0.902 59.026 58.200 -0.127 0.000 1.086 41 S CB -0.123 62.869 63.200 -0.347 0.000 0.995 41 S HN 0.537 nan 8.310 nan 0.000 0.428 42 K N 0.904 121.274 120.400 -0.050 0.000 2.097 42 K HA -0.107 4.214 4.320 0.003 0.000 0.206 42 K C 1.900 178.497 176.600 -0.005 0.000 1.049 42 K CA 1.409 57.661 56.287 -0.058 0.000 0.933 42 K CB -0.751 31.733 32.500 -0.026 0.000 0.717 42 K HN 0.424 nan 8.250 nan 0.000 0.442 43 D N 0.724 121.172 120.400 0.079 0.000 2.117 43 D HA -0.166 4.476 4.640 0.003 0.000 0.197 43 D C 1.864 178.234 176.300 0.116 0.000 0.987 43 D CA 0.702 54.776 54.000 0.123 0.000 0.829 43 D CB -0.003 40.940 40.800 0.237 0.000 0.961 43 D HN 0.005 nan 8.370 nan 0.000 0.460 44 L N 0.802 122.131 121.223 0.177 0.000 2.056 44 L HA -0.036 4.306 4.340 0.003 0.000 0.207 44 L C 1.960 178.834 176.870 0.007 0.000 1.078 44 L CA 1.720 56.658 54.840 0.163 0.000 0.749 44 L CB -0.657 41.575 42.059 0.288 0.000 0.901 44 L HN 0.087 nan 8.230 nan 0.000 0.433 45 E N -0.430 119.686 120.200 -0.140 0.000 2.058 45 E HA -0.254 4.098 4.350 0.003 0.000 0.194 45 E C 1.982 178.590 176.600 0.013 0.000 0.997 45 E CA 1.665 57.881 56.400 -0.306 0.000 0.801 45 E CB -0.185 29.109 29.700 -0.676 0.000 0.746 45 E HN 0.630 nan 8.360 nan 0.000 0.450 46 E N 0.645 120.842 120.200 -0.005 0.000 2.085 46 E HA -0.188 4.164 4.350 0.003 0.000 0.194 46 E C 2.181 178.788 176.600 0.012 0.000 0.994 46 E CA 0.852 57.267 56.400 0.025 0.000 0.801 46 E CB -0.111 29.590 29.700 0.001 0.000 0.743 46 E HN 0.152 nan 8.360 nan 0.000 0.453 47 R N 0.385 120.866 120.500 -0.032 0.000 2.115 47 R HA -0.051 4.291 4.340 0.003 0.000 0.230 47 R C 2.379 178.652 176.300 -0.045 0.000 1.111 47 R CA 0.850 56.898 56.100 -0.086 0.000 0.976 47 R CB -0.193 29.961 30.300 -0.244 0.000 0.870 47 R HN 0.198 nan 8.270 nan 0.000 0.445 48 I N 0.526 121.112 120.570 0.027 0.000 2.226 48 I HA -0.280 3.892 4.170 0.003 0.000 0.245 48 I C 2.149 178.311 176.117 0.074 0.000 1.100 48 I CA 1.356 62.703 61.300 0.079 0.000 1.374 48 I CB -0.132 38.015 38.000 0.246 0.000 1.057 48 I HN 0.150 nan 8.210 nan 0.000 0.413 49 I N 0.538 121.175 120.570 0.111 0.000 2.252 49 I HA -0.272 3.900 4.170 0.003 0.000 0.245 49 I C 2.414 178.540 176.117 0.015 0.000 1.102 49 I CA 1.362 62.700 61.300 0.063 0.000 1.385 49 I CB -0.340 37.714 38.000 0.091 0.000 1.064 49 I HN 0.161 nan 8.210 nan 0.000 0.414 50 K N 0.926 121.329 120.400 0.005 0.000 2.097 50 K HA -0.126 4.196 4.320 0.003 0.000 0.206 50 K C 2.173 178.752 176.600 -0.034 0.000 1.049 50 K CA 1.494 57.773 56.287 -0.013 0.000 0.933 50 K CB -0.199 32.293 32.500 -0.014 0.000 0.717 50 K HN 0.303 nan 8.250 nan 0.000 0.442 51 A N 0.779 123.564 122.820 -0.057 0.000 2.016 51 A HA 0.129 4.450 4.320 0.003 0.000 0.217 51 A C 0.921 178.471 177.584 -0.057 0.000 1.162 51 A CA 1.085 53.065 52.037 -0.095 0.000 0.662 51 A CB -0.035 18.871 19.000 -0.156 0.000 0.812 51 A HN 0.372 nan 8.150 nan 0.000 0.450 52 G N -0.482 108.299 108.800 -0.033 0.000 2.730 52 G HA2 -0.066 3.895 3.960 0.003 0.000 0.644 52 G HA3 -0.066 3.895 3.960 0.003 0.000 0.644 52 G C 0.170 175.059 174.900 -0.020 0.000 1.168 52 G CA 0.305 45.390 45.100 -0.025 0.000 1.240 52 G HN 0.372 nan 8.290 nan 0.000 0.551 53 K N 0.536 120.921 120.400 -0.026 0.000 2.103 53 K HA -0.129 4.193 4.320 0.003 0.000 0.207 53 K C 1.997 178.570 176.600 -0.046 0.000 1.048 53 K CA 1.961 58.228 56.287 -0.034 0.000 0.930 53 K CB -0.012 32.432 32.500 -0.093 0.000 0.716 53 K HN 0.597 nan 8.250 nan 0.000 0.444 54 E N 0.428 120.594 120.200 -0.057 0.000 2.077 54 E HA -0.209 4.143 4.350 0.003 0.000 0.193 54 E C 1.751 178.305 176.600 -0.077 0.000 0.989 54 E CA 1.303 57.663 56.400 -0.065 0.000 0.800 54 E CB 0.131 29.792 29.700 -0.064 0.000 0.746 54 E HN 0.353 nan 8.360 nan 0.000 0.452 55 E N -0.193 119.972 120.200 -0.058 0.000 2.072 55 E HA -0.149 4.203 4.350 0.003 0.000 0.191 55 E C 2.221 178.813 176.600 -0.014 0.000 0.985 55 E CA 1.052 57.409 56.400 -0.072 0.000 0.801 55 E CB 0.135 29.860 29.700 0.042 0.000 0.750 55 E HN 0.170 nan 8.360 nan 0.000 0.452 56 V N 2.002 121.942 119.914 0.044 0.000 2.287 56 V HA -0.279 3.843 4.120 0.003 0.000 0.248 56 V C 2.322 178.434 176.094 0.029 0.000 1.053 56 V CA 1.311 63.655 62.300 0.074 0.000 1.027 56 V CB -0.383 31.466 31.823 0.043 0.000 0.646 56 V HN 0.287 nan 8.190 nan 0.000 0.447 57 I N 0.214 120.775 120.570 -0.015 0.000 2.226 57 I HA -0.243 3.929 4.170 0.003 0.000 0.245 57 I C 2.452 178.526 176.117 -0.072 0.000 1.100 57 I CA 1.859 63.138 61.300 -0.035 0.000 1.374 57 I CB -1.298 36.698 38.000 -0.007 0.000 1.057 57 I HN 0.443 nan 8.210 nan 0.000 0.413 58 K N 0.919 121.230 120.400 -0.149 0.000 2.020 58 K HA -0.246 4.076 4.320 0.003 0.000 0.212 58 K C 2.254 178.707 176.600 -0.245 0.000 1.050 58 K CA 1.955 58.085 56.287 -0.261 0.000 0.929 58 K CB -0.345 31.873 32.500 -0.470 0.000 0.714 58 K HN 0.172 nan 8.250 nan 0.000 0.443 59 Y N 1.054 121.344 120.300 -0.016 0.000 2.439 59 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 59 Y C 2.622 178.547 175.900 0.042 0.000 1.130 59 Y CA 1.119 59.212 58.100 -0.011 0.000 1.254 59 Y CB -0.210 38.213 38.460 -0.061 0.000 1.000 59 Y HN 0.293 nan 8.280 nan 0.000 0.554 60 S N -0.681 115.096 115.700 0.129 0.000 2.522 60 S HA -0.084 4.387 4.470 0.003 0.000 0.227 60 S C 1.386 176.065 174.600 0.132 0.000 0.986 60 S CA 0.842 59.106 58.200 0.108 0.000 0.929 60 S CB -0.191 62.938 63.200 -0.118 0.000 0.769 60 S HN 0.565 nan 8.310 nan 0.000 0.529 61 E N 0.344 120.609 120.200 0.109 0.000 2.307 61 E HA 0.196 4.548 4.350 0.003 0.000 0.195 61 E C 0.064 176.796 176.600 0.221 0.000 0.975 61 E CA 0.369 56.825 56.400 0.094 0.000 0.878 61 E CB 0.237 29.952 29.700 0.024 0.000 0.845 61 E HN 0.454 nan 8.360 nan 0.000 0.488 62 E N 1.078 121.422 120.200 0.240 0.000 2.409 62 E HA 0.219 4.570 4.350 0.003 0.000 0.259 62 E C -1.330 175.387 176.600 0.196 0.000 0.932 62 E CA -0.140 56.398 56.400 0.232 0.000 0.809 62 E CB 0.742 30.519 29.700 0.128 0.000 1.341 62 E HN -0.012 nan 8.360 nan 0.000 0.405 63 L N 5.843 127.090 121.223 0.041 0.000 2.540 63 L HA 0.181 4.523 4.340 0.003 0.000 0.276 63 L C -1.561 175.301 176.870 -0.013 0.000 1.212 63 L CA -0.927 53.801 54.840 -0.186 0.000 0.893 63 L CB 0.217 41.896 42.059 -0.633 0.000 1.138 63 L HN 0.492 nan 8.230 nan 0.000 0.491 64 P HA 0.100 nan 4.420 nan 0.000 0.277 64 P C -0.445 176.862 177.300 0.011 0.000 1.271 64 P CA -0.485 62.618 63.100 0.006 0.000 0.795 64 P CB 0.944 32.550 31.700 -0.156 0.000 1.101 65 D N -0.901 119.516 120.400 0.028 0.000 2.277 65 D HA -0.011 4.631 4.640 0.003 0.000 0.208 65 D C 0.840 177.186 176.300 0.077 0.000 0.962 65 D CA 1.357 55.388 54.000 0.052 0.000 0.865 65 D CB 0.403 41.226 40.800 0.039 0.000 0.939 65 D HN 0.532 nan 8.370 nan 0.000 0.510 66 K N -0.821 119.605 120.400 0.044 0.000 2.617 66 K HA 0.471 4.793 4.320 0.003 0.000 0.293 66 K C -1.420 175.155 176.600 -0.042 0.000 1.034 66 K CA -0.777 55.548 56.287 0.063 0.000 0.884 66 K CB 1.011 33.586 32.500 0.125 0.000 1.541 66 K HN -0.237 nan 8.250 nan 0.000 0.409 67 I N 1.849 122.376 120.570 -0.072 0.000 2.339 67 I HA 0.252 4.424 4.170 0.003 0.000 0.290 67 I C 0.023 176.041 176.117 -0.166 0.000 0.994 67 I CA -0.719 60.494 61.300 -0.145 0.000 1.191 67 I CB 1.349 39.289 38.000 -0.101 0.000 1.343 67 I HN 0.620 nan 8.210 nan 0.000 0.458 68 N N 3.372 121.970 118.700 -0.170 0.000 2.166 68 N HA 0.095 4.837 4.740 0.003 0.000 0.213 68 N C 0.042 175.473 175.510 -0.132 0.000 1.222 68 N CA 0.214 53.184 53.050 -0.132 0.000 0.900 68 N CB 1.402 39.833 38.487 -0.093 0.000 1.055 68 N HN 0.713 nan 8.380 nan 0.000 0.515 69 T N -3.486 110.962 114.554 -0.176 0.000 2.864 69 T HA 0.381 4.733 4.350 0.003 0.000 0.299 69 T C 1.175 175.733 174.700 -0.237 0.000 1.166 69 T CA -0.607 61.389 62.100 -0.173 0.000 1.007 69 T CB 1.824 70.609 68.868 -0.138 0.000 1.219 69 T HN -0.285 nan 8.240 nan 0.000 0.506 70 V N 1.599 121.341 119.914 -0.287 0.000 2.427 70 V HA -0.131 3.991 4.120 0.003 0.000 0.248 70 V C 3.074 178.971 176.094 -0.329 0.000 1.051 70 V CA 2.394 64.424 62.300 -0.449 0.000 1.048 70 V CB -1.055 30.355 31.823 -0.689 0.000 0.666 70 V HN 1.077 nan 8.190 nan 0.000 0.456 71 S N -0.263 115.312 115.700 -0.209 0.000 2.399 71 S HA -0.297 4.175 4.470 0.003 0.000 0.231 71 S C 1.897 176.432 174.600 -0.108 0.000 1.022 71 S CA 1.587 59.730 58.200 -0.095 0.000 0.983 71 S CB -0.433 62.782 63.200 0.025 0.000 0.803 71 S HN 0.672 nan 8.310 nan 0.000 0.480 72 Q N 0.171 119.797 119.800 -0.290 0.000 2.123 72 Q HA 0.073 4.415 4.340 0.003 0.000 0.199 72 Q C 2.199 177.985 176.000 -0.357 0.000 0.966 72 Q CA 1.239 56.713 55.803 -0.548 0.000 0.845 72 Q CB -0.310 28.032 28.738 -0.659 0.000 0.907 72 Q HN 0.571 nan 8.270 nan 0.000 0.439 73 L N 0.329 121.385 121.223 -0.278 0.000 2.005 73 L HA -0.146 4.196 4.340 0.003 0.000 0.207 73 L C 1.834 178.546 176.870 -0.263 0.000 1.072 73 L CA 1.697 56.401 54.840 -0.227 0.000 0.744 73 L CB -0.388 41.572 42.059 -0.166 0.000 0.895 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 L N -0.610 120.483 121.223 -0.216 0.000 2.141 74 L HA -0.051 4.290 4.340 0.003 0.000 0.209 74 L C 2.512 179.305 176.870 -0.128 0.000 1.094 74 L CA 1.020 55.770 54.840 -0.150 0.000 0.763 74 L CB -1.409 40.575 42.059 -0.125 0.000 0.908 74 L HN 0.483 nan 8.230 nan 0.000 0.437 75 G N -0.873 107.863 108.800 -0.107 0.000 2.421 75 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 75 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 75 G C 1.738 176.573 174.900 -0.109 0.000 1.143 75 G CA 0.751 45.834 45.100 -0.028 0.000 0.784 75 G HN 0.309 nan 8.290 nan 0.000 0.541 76 S N 0.344 115.844 115.700 -0.332 0.000 2.387 76 S HA 0.029 4.501 4.470 0.003 0.000 0.226 76 S C 2.250 176.384 174.600 -0.775 0.000 1.026 76 S CA 0.472 58.288 58.200 -0.640 0.000 0.972 76 S CB -0.150 62.400 63.200 -1.082 0.000 0.814 76 S HN 0.365 nan 8.310 nan 0.000 0.477 77 I N 1.046 121.209 120.570 -0.679 0.000 2.226 77 I HA -0.175 3.997 4.170 0.003 0.000 0.245 77 I C 2.246 178.315 176.117 -0.080 0.000 1.100 77 I CA 0.893 62.036 61.300 -0.262 0.000 1.374 77 I CB -0.257 37.694 38.000 -0.082 0.000 1.057 77 I HN 0.248 nan 8.210 nan 0.000 0.413 78 L N -0.006 121.158 121.223 -0.098 0.000 2.201 78 L HA -0.193 4.149 4.340 0.003 0.000 0.212 78 L C 2.105 178.910 176.870 -0.109 0.000 1.105 78 L CA 1.586 56.358 54.840 -0.115 0.000 0.775 78 L CB -0.748 41.237 42.059 -0.122 0.000 0.913 78 L HN 0.343 nan 8.230 nan 0.000 0.440 79 W N -0.330 120.842 121.300 -0.214 0.000 2.355 79 W HA -0.235 4.427 4.660 0.002 0.000 0.309 79 W C 2.577 179.047 176.519 -0.080 0.000 1.206 79 W CA 2.078 59.335 57.345 -0.147 0.000 1.284 79 W CB -0.267 29.122 29.460 -0.117 0.000 1.145 79 W HN 0.075 nan 8.180 nan 0.000 0.502 80 S N 0.682 116.631 115.700 0.415 0.000 2.368 80 S HA -0.201 4.270 4.470 0.003 0.000 0.225 80 S C 1.778 176.435 174.600 0.095 0.000 1.030 80 S CA 1.610 60.057 58.200 0.412 0.000 0.999 80 S CB -0.503 63.097 63.200 0.667 0.000 0.844 80 S HN 0.279 nan 8.310 nan 0.000 0.459 81 I N 1.251 121.652 120.570 -0.281 0.000 2.142 81 I HA -0.234 3.938 4.170 0.003 0.000 0.240 81 I C 2.640 178.588 176.117 -0.280 0.000 1.078 81 I CA 1.319 62.214 61.300 -0.674 0.000 1.343 81 I CB -0.328 37.336 38.000 -0.561 0.000 1.046 81 I HN 0.199 nan 8.210 nan 0.000 0.405 82 R N 0.494 120.835 120.500 -0.265 0.000 2.105 82 R HA -0.130 4.212 4.340 0.003 0.000 0.239 82 R C 2.227 178.412 176.300 -0.191 0.000 1.135 82 R CA 1.298 57.261 56.100 -0.229 0.000 0.967 82 R CB -0.235 29.844 30.300 -0.368 0.000 0.861 82 R HN 0.396 nan 8.270 nan 0.000 0.442 83 R N -0.752 119.580 120.500 -0.280 0.000 2.290 83 R HA 0.123 4.464 4.340 0.003 0.000 0.197 83 R C 0.845 177.094 176.300 -0.085 0.000 0.913 83 R CA 0.491 56.440 56.100 -0.252 0.000 1.040 83 R CB 0.643 30.621 30.300 -0.536 0.000 0.992 83 R HN 0.323 nan 8.270 nan 0.000 0.500 84 G N 2.268 111.082 108.800 0.024 0.000 2.273 84 G HA2 -0.266 3.696 3.960 0.003 0.000 0.280 84 G HA3 -0.266 3.696 3.960 0.003 0.000 0.280 84 G C -0.372 174.601 174.900 0.122 0.000 1.047 84 G CA 0.377 45.575 45.100 0.163 0.000 0.869 84 G HN 0.068 nan 8.290 nan 0.000 0.502 85 K N -0.530 119.955 120.400 0.142 0.000 2.375 85 K HA 0.790 5.111 4.320 0.003 0.000 0.249 85 K C 0.283 177.067 176.600 0.307 0.000 0.942 85 K CA -0.167 56.220 56.287 0.167 0.000 0.806 85 K CB 2.115 34.676 32.500 0.101 0.000 1.227 85 K HN 0.622 nan 8.250 nan 0.000 0.430 86 A N 1.043 124.003 122.820 0.233 0.000 2.354 86 A HA 0.708 5.030 4.320 0.003 0.000 0.269 86 A C -0.483 177.175 177.584 0.124 0.000 1.109 86 A CA -0.064 52.080 52.037 0.178 0.000 0.800 86 A CB 0.357 19.407 19.000 0.082 0.000 1.045 86 A HN 0.730 nan 8.150 nan 0.000 0.489 87 A N 1.411 124.214 122.820 -0.030 0.000 2.606 87 A HA 0.785 5.106 4.320 0.003 0.000 0.293 87 A C -0.813 176.422 177.584 -0.581 0.000 1.082 87 A CA -0.347 51.367 52.037 -0.538 0.000 0.685 87 A CB 1.347 20.024 19.000 -0.538 0.000 1.284 87 A HN 1.004 nan 8.150 nan 0.000 0.408 88 E N 0.855 120.648 120.200 -0.677 0.000 2.304 88 E HA 0.660 5.012 4.350 0.003 0.000 0.277 88 E C -2.069 174.435 176.600 -0.161 0.000 0.898 88 E CA -0.450 55.638 56.400 -0.520 0.000 0.764 88 E CB 1.459 31.023 29.700 -0.227 0.000 1.216 88 E HN 0.648 nan 8.360 nan 0.000 0.419 89 L N 3.316 124.468 121.223 -0.119 0.000 2.376 89 L HA 0.544 4.886 4.340 0.003 0.000 0.258 89 L C -0.719 176.236 176.870 0.143 0.000 1.013 89 L CA -1.261 53.665 54.840 0.143 0.000 0.822 89 L CB 1.703 43.922 42.059 0.266 0.000 1.388 89 L HN 0.580 nan 8.230 nan 0.000 0.413 90 F N 1.887 121.847 119.950 0.017 0.000 2.438 90 F HA 0.365 4.893 4.527 0.003 0.000 0.356 90 F C -0.093 175.721 175.800 0.023 0.000 1.099 90 F CA -0.529 57.468 58.000 -0.006 0.000 1.185 90 F CB 1.002 40.001 39.000 -0.002 0.000 1.115 90 F HN 0.002 nan 8.300 nan 0.000 0.526 91 V N 8.020 127.597 119.914 -0.561 0.000 2.322 91 V HA 0.063 4.185 4.120 0.003 0.000 0.258 91 V C 1.069 176.564 176.094 -0.998 0.000 1.074 91 V CA -0.036 61.952 62.300 -0.520 0.000 0.909 91 V CB 0.468 32.177 31.823 -0.190 0.000 1.090 91 V HN 0.952 nan 8.190 nan 0.000 0.486 92 E N 2.906 122.562 120.200 -0.905 0.000 2.216 92 E HA -0.071 4.281 4.350 0.003 0.000 0.192 92 E C 1.328 177.769 176.600 -0.265 0.000 0.988 92 E CA 0.350 56.354 56.400 -0.661 0.000 0.834 92 E CB 0.291 29.866 29.700 -0.208 0.000 0.772 92 E HN 0.634 nan 8.360 nan 0.000 0.479 93 S N -0.422 115.157 115.700 -0.201 0.000 2.505 93 S HA 0.031 4.503 4.470 0.003 0.000 0.276 93 S C 1.075 175.647 174.600 -0.048 0.000 1.274 93 S CA -0.641 57.503 58.200 -0.095 0.000 1.053 93 S CB 0.990 64.141 63.200 -0.082 0.000 0.919 93 S HN 0.371 nan 8.310 nan 0.000 0.490 94 C N 6.675 125.970 119.300 -0.008 0.000 2.446 94 C HA 0.076 4.538 4.460 0.003 0.000 0.277 94 C C -0.480 174.564 174.990 0.090 0.000 1.275 94 C CA 0.545 59.584 59.018 0.034 0.000 1.727 94 C CB -1.549 26.202 27.740 0.019 0.000 2.010 94 C HN 0.769 nan 8.230 nan 0.000 0.486 95 P HA -0.074 nan 4.420 nan 0.000 0.216 95 P C 1.630 179.039 177.300 0.182 0.000 1.150 95 P CA 1.397 64.590 63.100 0.155 0.000 0.837 95 P CB -0.097 31.654 31.700 0.085 0.000 0.786 96 V N -0.259 119.699 119.914 0.074 0.000 2.453 96 V HA -0.189 3.933 4.120 0.003 0.000 0.247 96 V C 2.407 178.573 176.094 0.119 0.000 1.048 96 V CA 1.631 63.955 62.300 0.040 0.000 1.049 96 V CB -0.943 30.842 31.823 -0.064 0.000 0.672 96 V HN 0.073 nan 8.190 nan 0.000 0.457 97 R N -0.852 119.716 120.500 0.113 0.000 2.096 97 R HA -0.161 4.180 4.340 0.003 0.000 0.235 97 R C 2.252 178.692 176.300 0.232 0.000 1.127 97 R CA 1.761 57.945 56.100 0.140 0.000 0.968 97 R CB -0.506 29.890 30.300 0.160 0.000 0.861 97 R HN 0.496 nan 8.270 nan 0.000 0.440 98 F N 0.706 120.718 119.950 0.103 0.000 2.134 98 F HA -0.237 4.292 4.527 0.003 0.000 0.299 98 F C 2.124 178.003 175.800 0.131 0.000 1.097 98 F CA 1.035 59.104 58.000 0.115 0.000 1.264 98 F CB -0.698 38.357 39.000 0.091 0.000 1.001 98 F HN -0.025 nan 8.300 nan 0.000 0.479 99 Y N 0.393 120.659 120.300 -0.057 0.000 2.181 99 Y HA -0.261 4.291 4.550 0.003 0.000 0.288 99 Y C 2.287 178.146 175.900 -0.067 0.000 1.146 99 Y CA 2.285 60.286 58.100 -0.164 0.000 1.164 99 Y CB -0.461 37.935 38.460 -0.107 0.000 0.982 99 Y HN 0.120 nan 8.280 nan 0.000 0.515 100 M N 0.059 119.755 119.600 0.160 0.000 2.175 100 M HA -0.177 4.305 4.480 0.003 0.000 0.264 100 M C 2.329 178.611 176.300 -0.030 0.000 1.063 100 M CA 1.932 57.233 55.300 0.001 0.000 1.119 100 M CB -0.311 31.987 32.600 -0.502 0.000 1.377 100 M HN 0.122 nan 8.290 nan 0.000 0.415 101 K N 0.754 121.205 120.400 0.086 0.000 2.057 101 K HA -0.148 4.174 4.320 0.003 0.000 0.207 101 K C 2.000 178.706 176.600 0.176 0.000 1.049 101 K CA 1.428 57.931 56.287 0.361 0.000 0.931 101 K CB 0.059 32.789 32.500 0.383 0.000 0.714 101 K HN 0.276 nan 8.250 nan 0.000 0.440 102 R N -0.819 119.639 120.500 -0.070 0.000 2.115 102 R HA -0.138 4.204 4.340 0.003 0.000 0.226 102 R C 2.077 178.333 176.300 -0.074 0.000 1.100 102 R CA 1.193 57.191 56.100 -0.171 0.000 0.980 102 R CB -0.402 29.657 30.300 -0.402 0.000 0.875 102 R HN 0.373 nan 8.270 nan 0.000 0.445 103 W N 1.652 122.778 121.300 -0.289 0.000 2.374 103 W HA -0.043 4.620 4.660 0.005 0.000 0.288 103 W C 1.008 177.481 176.519 -0.078 0.000 1.218 103 W CA 1.902 59.116 57.345 -0.217 0.000 1.245 103 W CB -0.459 28.887 29.460 -0.189 0.000 1.126 103 W HN 0.295 nan 8.180 nan 0.000 0.545 104 G N -0.218 108.664 108.800 0.137 0.000 2.632 104 G HA2 -0.102 3.860 3.960 0.003 0.000 0.224 104 G HA3 -0.102 3.860 3.960 0.003 0.000 0.224 104 G C -0.829 174.136 174.900 0.109 0.000 1.341 104 G CA 0.103 45.129 45.100 -0.124 0.000 0.880 104 G HN 0.811 nan 8.290 nan 0.000 0.566 105 W N -2.974 118.289 121.300 -0.060 0.000 2.937 105 W HA 0.718 5.379 4.660 0.001 0.000 0.360 105 W C 0.026 176.480 176.519 -0.108 0.000 1.215 105 W CA -0.264 56.996 57.345 -0.142 0.000 1.183 105 W CB 0.049 29.419 29.460 -0.149 0.000 1.458 105 W HN 0.477 nan 8.180 nan 0.000 0.574 106 N N 0.081 118.861 118.700 0.135 0.000 2.454 106 N HA 0.093 4.834 4.740 0.003 0.000 0.177 106 N C -0.736 174.896 175.510 0.203 0.000 1.049 106 N CA 0.651 53.770 53.050 0.115 0.000 0.887 106 N CB 0.560 39.149 38.487 0.171 0.000 1.095 106 N HN 0.588 nan 8.380 nan 0.000 0.446 107 E N -0.180 120.153 120.200 0.222 0.000 2.392 107 E HA 0.359 4.711 4.350 0.003 0.000 0.279 107 E C -1.528 175.061 176.600 -0.018 0.000 0.964 107 E CA -0.732 55.755 56.400 0.145 0.000 0.777 107 E CB 1.343 31.088 29.700 0.075 0.000 1.249 107 E HN -0.147 nan 8.360 nan 0.000 0.449 108 L N 1.913 123.090 121.223 -0.076 0.000 2.313 108 L HA 0.648 4.990 4.340 0.003 0.000 0.283 108 L C 0.055 176.808 176.870 -0.195 0.000 1.013 108 L CA -0.654 54.036 54.840 -0.250 0.000 0.816 108 L CB 1.360 43.272 42.059 -0.244 0.000 1.236 108 L HN 0.511 nan 8.230 nan 0.000 0.419 109 R N 2.100 122.454 120.500 -0.244 0.000 2.855 109 R HA 0.545 4.887 4.340 0.003 0.000 0.266 109 R C -0.831 175.310 176.300 -0.264 0.000 1.034 109 R CA -1.279 54.693 56.100 -0.213 0.000 0.944 109 R CB 2.088 32.278 30.300 -0.184 0.000 1.219 109 R HN 0.406 nan 8.270 nan 0.000 0.474 110 M N 0.926 120.364 119.600 -0.269 0.000 2.239 110 M HA 0.286 4.768 4.480 0.003 0.000 0.348 110 M C -0.268 175.853 176.300 -0.299 0.000 1.239 110 M CA 0.565 55.659 55.300 -0.343 0.000 1.114 110 M CB 0.885 33.252 32.600 -0.389 0.000 1.641 110 M HN 0.662 nan 8.290 nan 0.000 0.453 111 G N 2.073 110.682 108.800 -0.319 0.000 2.658 111 G HA2 0.776 4.738 3.960 0.003 0.000 0.292 111 G HA3 0.776 4.738 3.960 0.003 0.000 0.292 111 G C -0.655 174.098 174.900 -0.245 0.000 1.320 111 G CA -0.433 44.502 45.100 -0.274 0.000 0.933 111 G HN 1.449 nan 8.290 nan 0.000 0.476 112 G N -0.859 107.833 108.800 -0.180 0.000 2.719 112 G HA2 0.009 3.971 3.960 0.003 0.000 0.686 112 G HA3 0.009 3.971 3.960 0.003 0.000 0.686 112 G C 0.374 175.224 174.900 -0.084 0.000 1.201 112 G CA 0.384 45.413 45.100 -0.118 0.000 0.768 112 G HN 0.785 nan 8.290 nan 0.000 0.629 113 Q N 0.866 120.638 119.800 -0.046 0.000 2.030 113 Q HA 0.030 4.372 4.340 0.003 0.000 0.204 113 Q C 3.226 179.204 176.000 -0.037 0.000 0.986 113 Q CA 3.753 59.532 55.803 -0.039 0.000 0.843 113 Q CB -0.543 28.182 28.738 -0.021 0.000 0.904 113 Q HN 1.442 nan 8.270 nan 0.000 0.420 114 A N -0.065 122.740 122.820 -0.026 0.000 1.877 114 A HA -0.090 4.232 4.320 0.003 0.000 0.216 114 A C 2.292 179.886 177.584 0.015 0.000 1.186 114 A CA 1.788 53.820 52.037 -0.008 0.000 0.620 114 A CB -1.332 17.665 19.000 -0.005 0.000 0.822 114 A HN 0.476 nan 8.150 nan 0.000 0.443 115 G N -0.067 108.721 108.800 -0.020 0.000 2.421 115 G HA2 -0.184 3.778 3.960 0.003 0.000 0.216 115 G HA3 -0.184 3.778 3.960 0.003 0.000 0.216 115 G C 1.545 176.374 174.900 -0.118 0.000 1.171 115 G CA 1.134 46.191 45.100 -0.073 0.000 0.775 115 G HN 0.468 nan 8.290 nan 0.000 0.543 116 I N 0.416 120.908 120.570 -0.130 0.000 2.252 116 I HA -0.165 4.007 4.170 0.003 0.000 0.245 116 I C 2.930 178.987 176.117 -0.100 0.000 1.102 116 I CA 1.066 62.287 61.300 -0.133 0.000 1.385 116 I CB -0.167 37.756 38.000 -0.129 0.000 1.064 116 I HN 0.183 nan 8.210 nan 0.000 0.414 117 M N 0.114 119.673 119.600 -0.067 0.000 2.229 117 M HA -0.139 4.343 4.480 0.003 0.000 0.264 117 M C 2.517 178.796 176.300 -0.036 0.000 1.063 117 M CA 1.659 56.926 55.300 -0.056 0.000 1.114 117 M CB -0.455 32.130 32.600 -0.024 0.000 1.387 117 M HN 0.294 nan 8.290 nan 0.000 0.420 118 A N 0.871 123.700 122.820 0.017 0.000 1.877 118 A HA -0.167 4.154 4.320 0.003 0.000 0.216 118 A C 1.892 179.502 177.584 0.044 0.000 1.186 118 A CA 1.847 53.923 52.037 0.065 0.000 0.620 118 A CB -0.745 18.371 19.000 0.193 0.000 0.822 118 A HN 0.419 nan 8.150 nan 0.000 0.443 119 N N -0.397 118.320 118.700 0.029 0.000 2.166 119 N HA -0.122 4.620 4.740 0.003 0.000 0.186 119 N C 1.564 177.014 175.510 -0.099 0.000 1.019 119 N CA 1.416 54.460 53.050 -0.011 0.000 0.856 119 N CB -0.473 37.972 38.487 -0.070 0.000 0.993 119 N HN 0.440 nan 8.380 nan 0.000 0.426 120 L N 0.831 121.949 121.223 -0.175 0.000 2.007 120 L HA 0.033 4.375 4.340 0.003 0.000 0.205 120 L C 2.007 178.572 176.870 -0.509 0.000 1.073 120 L CA 1.326 55.947 54.840 -0.365 0.000 0.744 120 L CB -0.777 41.049 42.059 -0.388 0.000 0.898 120 L HN 0.076 nan 8.230 nan 0.000 0.435 121 L N -0.706 120.336 121.223 -0.303 0.000 1.994 121 L HA -0.121 4.221 4.340 0.003 0.000 0.208 121 L C 2.451 179.323 176.870 0.003 0.000 1.071 121 L CA 1.520 56.294 54.840 -0.110 0.000 0.745 121 L CB -1.458 40.623 42.059 0.036 0.000 0.892 121 L HN 0.488 nan 8.230 nan 0.000 0.431 122 G N -0.789 108.009 108.800 -0.003 0.000 2.417 122 G HA2 -0.078 3.884 3.960 0.003 0.000 0.212 122 G HA3 -0.078 3.884 3.960 0.003 0.000 0.212 122 G C 1.572 176.485 174.900 0.022 0.000 1.187 122 G CA 0.585 45.701 45.100 0.027 0.000 0.804 122 G HN 0.455 nan 8.290 nan 0.000 0.534 123 G N -0.070 108.731 108.800 0.002 0.000 2.422 123 G HA2 0.011 3.973 3.960 0.003 0.000 0.218 123 G HA3 0.011 3.973 3.960 0.003 0.000 0.218 123 G C 1.528 176.432 174.900 0.006 0.000 1.140 123 G CA 1.437 46.544 45.100 0.012 0.000 0.775 123 G HN 0.344 nan 8.290 nan 0.000 0.545 124 V N -0.911 118.982 119.914 -0.035 0.000 2.806 124 V HA 0.124 4.246 4.120 0.003 0.000 0.239 124 V C 2.063 178.284 176.094 0.211 0.000 1.113 124 V CA 0.368 62.682 62.300 0.023 0.000 1.137 124 V CB -0.518 31.253 31.823 -0.087 0.000 0.865 124 V HN 0.276 nan 8.190 nan 0.000 0.482 125 Y N 1.402 121.743 120.300 0.069 0.000 2.516 125 Y HA 0.333 4.883 4.550 0.000 0.000 0.291 125 Y C 2.161 178.095 175.900 0.057 0.000 1.131 125 Y CA 0.215 58.363 58.100 0.080 0.000 1.281 125 Y CB -0.872 37.650 38.460 0.103 0.000 1.013 125 Y HN 0.404 nan 8.280 nan 0.000 0.554 126 G N -0.088 108.828 108.800 0.193 0.000 2.143 126 G HA2 -0.251 3.711 3.960 0.003 0.000 0.248 126 G HA3 -0.251 3.711 3.960 0.003 0.000 0.248 126 G C -0.156 174.815 174.900 0.118 0.000 0.991 126 G CA 0.261 45.436 45.100 0.124 0.000 0.689 126 G HN 0.147 nan 8.290 nan 0.000 0.522 127 V N 1.596 121.596 119.914 0.143 0.000 2.432 127 V HA 0.379 4.500 4.120 0.003 0.000 0.271 127 V C -1.484 174.674 176.094 0.108 0.000 1.046 127 V CA -1.548 60.826 62.300 0.123 0.000 0.945 127 V CB 1.457 33.369 31.823 0.148 0.000 0.992 127 V HN 0.094 nan 8.190 nan 0.000 0.471 128 P HA 0.161 nan 4.420 nan 0.000 0.264 128 P C -0.728 176.651 177.300 0.132 0.000 1.193 128 P CA 0.324 63.521 63.100 0.162 0.000 0.763 128 P CB 0.584 32.378 31.700 0.156 0.000 0.810 129 V N 1.638 121.648 119.914 0.160 0.000 2.925 129 V HA 0.616 4.738 4.120 0.003 0.000 0.311 129 V C -0.784 175.390 176.094 0.133 0.000 1.104 129 V CA -0.929 61.434 62.300 0.105 0.000 0.954 129 V CB 2.301 34.158 31.823 0.058 0.000 1.022 129 V HN 0.245 nan 8.190 nan 0.000 0.427 130 I N 3.622 124.243 120.570 0.084 0.000 2.389 130 I HA 0.634 4.806 4.170 0.003 0.000 0.288 130 I C -0.580 175.607 176.117 0.118 0.000 0.999 130 I CA -0.868 60.485 61.300 0.089 0.000 1.129 130 I CB 1.838 39.850 38.000 0.020 0.000 1.288 130 I HN 0.600 nan 8.210 nan 0.000 0.444 131 V N 6.521 126.486 119.914 0.085 0.000 2.628 131 V HA 0.396 4.517 4.120 0.003 0.000 0.306 131 V C -0.584 175.549 176.094 0.066 0.000 1.045 131 V CA -0.424 61.915 62.300 0.066 0.000 0.905 131 V CB 1.952 33.764 31.823 -0.018 0.000 0.997 131 V HN 0.708 nan 8.190 nan 0.000 0.436 132 H N 5.816 124.780 119.070 -0.178 0.000 2.620 132 H HA 0.531 5.088 4.556 0.003 0.000 0.313 132 H C -1.471 173.719 175.328 -0.229 0.000 1.075 132 H CA -0.179 55.565 56.048 -0.506 0.000 1.397 132 H CB 1.564 30.717 29.762 -1.014 0.000 1.446 132 H HN 0.470 nan 8.280 nan 0.000 0.493 133 V N 9.049 128.561 119.914 -0.670 0.000 2.349 133 V HA 0.135 4.257 4.120 0.003 0.000 0.284 133 V C -1.695 174.099 176.094 -0.500 0.000 1.014 133 V CA -1.439 60.626 62.300 -0.392 0.000 0.826 133 V CB 1.546 33.246 31.823 -0.206 0.000 1.009 133 V HN 0.706 nan 8.190 nan 0.000 0.431 134 P HA -0.137 nan 4.420 nan 0.000 0.214 134 P C 0.191 177.464 177.300 -0.046 0.000 1.163 134 P CA 1.376 64.513 63.100 0.062 0.000 0.889 134 P CB 0.246 32.105 31.700 0.264 0.000 0.790 135 Q N -0.829 118.850 119.800 -0.201 0.000 2.337 135 Q HA 0.307 4.649 4.340 0.003 0.000 0.264 135 Q C -0.791 175.080 176.000 -0.215 0.000 1.007 135 Q CA -0.210 55.415 55.803 -0.298 0.000 0.727 135 Q CB 1.371 29.815 28.738 -0.489 0.000 1.256 135 Q HN 0.212 nan 8.270 nan 0.000 0.467 136 L N 2.926 124.012 121.223 -0.228 0.000 2.399 136 L HA 0.138 4.480 4.340 0.003 0.000 0.257 136 L C 0.672 177.536 176.870 -0.010 0.000 1.236 136 L CA -0.104 54.624 54.840 -0.188 0.000 1.144 136 L CB 0.075 41.816 42.059 -0.530 0.000 1.379 136 L HN 0.502 nan 8.230 nan 0.000 0.414 137 S N 0.767 116.453 115.700 -0.024 0.000 2.624 137 S HA 0.291 4.763 4.470 0.003 0.000 0.263 137 S C 1.394 176.021 174.600 0.045 0.000 1.287 137 S CA -0.794 57.414 58.200 0.013 0.000 0.990 137 S CB 1.397 64.578 63.200 -0.032 0.000 0.950 137 S HN 0.417 nan 8.310 nan 0.000 0.561 138 R N -0.237 120.294 120.500 0.051 0.000 2.083 138 R HA -0.065 4.277 4.340 0.003 0.000 0.237 138 R C 2.131 178.450 176.300 0.033 0.000 1.137 138 R CA 1.314 57.448 56.100 0.056 0.000 0.951 138 R CB -1.633 28.693 30.300 0.043 0.000 0.851 138 R HN 0.729 nan 8.270 nan 0.000 0.434 139 L N 1.455 122.678 121.223 0.000 0.000 2.046 139 L HA -0.203 4.138 4.340 0.003 0.000 0.208 139 L C 2.428 179.264 176.870 -0.057 0.000 1.077 139 L CA 1.915 56.736 54.840 -0.031 0.000 0.747 139 L CB -0.690 41.336 42.059 -0.055 0.000 0.896 139 L HN 0.093 nan 8.230 nan 0.000 0.432 140 Q N -0.173 119.590 119.800 -0.062 0.000 2.020 140 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 140 Q C 2.189 178.187 176.000 -0.004 0.000 0.982 140 Q CA 2.351 58.098 55.803 -0.094 0.000 0.838 140 Q CB -0.559 28.128 28.738 -0.084 0.000 0.899 140 Q HN 0.593 nan 8.270 nan 0.000 0.423 141 A N 0.552 123.438 122.820 0.110 0.000 1.908 141 A HA -0.179 4.143 4.320 0.003 0.000 0.218 141 A C 1.789 179.529 177.584 0.260 0.000 1.181 141 A CA 1.727 53.916 52.037 0.253 0.000 0.627 141 A CB -0.685 18.420 19.000 0.175 0.000 0.818 141 A HN 0.522 nan 8.150 nan 0.000 0.445 142 N N -0.327 118.448 118.700 0.125 0.000 2.461 142 N HA 0.082 4.824 4.740 0.003 0.000 0.188 142 N C 1.034 176.567 175.510 0.038 0.000 1.134 142 N CA 0.369 53.477 53.050 0.097 0.000 0.878 142 N CB 0.082 38.602 38.487 0.055 0.000 0.972 142 N HN 0.478 nan 8.380 nan 0.000 0.456 143 L N -0.371 120.824 121.223 -0.047 0.000 2.558 143 L HA 0.180 4.522 4.340 0.003 0.000 0.225 143 L C -0.072 176.673 176.870 -0.210 0.000 1.128 143 L CA 0.035 54.775 54.840 -0.166 0.000 0.868 143 L CB -0.010 41.878 42.059 -0.285 0.000 1.006 143 L HN -0.073 nan 8.230 nan 0.000 0.454 144 F N 0.468 120.399 119.950 -0.031 0.000 2.427 144 F HA 0.238 4.766 4.527 0.003 0.000 0.352 144 F C 0.604 176.437 175.800 0.054 0.000 1.100 144 F CA -0.451 57.533 58.000 -0.026 0.000 1.191 144 F CB 0.559 39.504 39.000 -0.091 0.000 1.128 144 F HN -0.209 nan 8.300 nan 0.000 0.533 145 L N 3.069 124.423 121.223 0.218 0.000 2.464 145 L HA 0.137 4.478 4.340 0.003 0.000 0.264 145 L C 0.153 177.144 176.870 0.201 0.000 1.199 145 L CA -0.555 54.369 54.840 0.140 0.000 0.818 145 L CB 0.223 42.322 42.059 0.067 0.000 1.102 145 L HN 0.463 nan 8.230 nan 0.000 0.473 146 D N 0.826 121.262 120.400 0.060 0.000 2.341 146 D HA 0.527 5.169 4.640 0.003 0.000 0.245 146 D C 0.390 176.694 176.300 0.006 0.000 1.106 146 D CA 0.517 54.484 54.000 -0.055 0.000 0.905 146 D CB 1.631 42.361 40.800 -0.116 0.000 1.202 146 D HN 0.730 nan 8.370 nan 0.000 0.426 147 G N 1.458 110.247 108.800 -0.019 0.000 2.357 147 G HA2 0.006 3.968 3.960 0.003 0.000 0.289 147 G HA3 0.006 3.968 3.960 0.003 0.000 0.289 147 G C -2.792 172.072 174.900 -0.059 0.000 1.302 147 G CA -0.914 44.180 45.100 -0.010 0.000 0.936 147 G HN 0.326 nan 8.290 nan 0.000 0.513 148 P HA 0.289 nan 4.420 nan 0.000 0.232 148 P C -0.283 176.833 177.300 -0.306 0.000 1.738 148 P CA 0.282 63.287 63.100 -0.159 0.000 0.948 148 P CB -0.614 31.147 31.700 0.101 0.000 1.943 149 I N 1.758 122.036 120.570 -0.487 0.000 2.354 149 I HA 0.342 4.514 4.170 0.003 0.000 0.292 149 I C -0.172 175.490 176.117 -0.759 0.000 0.989 149 I CA -0.972 60.055 61.300 -0.455 0.000 1.188 149 I CB 1.067 38.829 38.000 -0.397 0.000 1.342 149 I HN 0.027 nan 8.210 nan 0.000 0.457 150 Y N 4.670 124.835 120.300 -0.225 0.000 2.545 150 Y HA 0.658 5.211 4.550 0.004 0.000 0.348 150 Y C -0.233 175.540 175.900 -0.212 0.000 1.002 150 Y CA -1.144 56.836 58.100 -0.200 0.000 1.039 150 Y CB 2.132 40.531 38.460 -0.102 0.000 1.271 150 Y HN 0.278 nan 8.280 nan 0.000 0.467 151 V N -0.019 119.885 119.914 -0.016 0.000 2.735 151 V HA 0.770 4.892 4.120 0.003 0.000 0.310 151 V C -2.991 173.124 176.094 0.035 0.000 1.061 151 V CA -2.835 59.447 62.300 -0.030 0.000 0.913 151 V CB 2.086 33.811 31.823 -0.163 0.000 1.005 151 V HN 0.555 nan 8.190 nan 0.000 0.428 152 P HA 0.478 nan 4.420 nan 0.000 0.284 152 P C -0.455 176.881 177.300 0.059 0.000 1.253 152 P CA 0.208 63.314 63.100 0.011 0.000 0.800 152 P CB 1.665 33.311 31.700 -0.088 0.000 0.961 153 T N 0.126 114.716 114.554 0.060 0.000 2.838 153 T HA 0.662 5.014 4.350 0.003 0.000 0.292 153 T C -0.996 173.738 174.700 0.057 0.000 1.113 153 T CA -0.916 61.245 62.100 0.101 0.000 1.008 153 T CB 1.391 70.346 68.868 0.145 0.000 1.259 153 T HN 0.373 nan 8.240 nan 0.000 0.520 154 L N 0.537 121.798 121.223 0.063 0.000 2.376 154 L HA 0.643 4.984 4.340 0.003 0.000 0.275 154 L C -1.136 175.752 176.870 0.030 0.000 0.987 154 L CA -0.475 54.387 54.840 0.037 0.000 0.828 154 L CB 1.500 43.581 42.059 0.037 0.000 1.249 154 L HN 0.785 nan 8.230 nan 0.000 0.409 155 E N 5.128 125.338 120.200 0.016 0.000 2.185 155 E HA 0.281 4.633 4.350 0.003 0.000 0.261 155 E C -0.927 175.675 176.600 0.004 0.000 0.879 155 E CA -0.739 55.667 56.400 0.010 0.000 0.756 155 E CB 1.197 30.901 29.700 0.007 0.000 1.152 155 E HN 0.633 nan 8.360 nan 0.000 0.416 156 N N 2.268 120.971 118.700 0.005 0.000 2.667 156 N HA -0.234 4.508 4.740 0.003 0.000 0.263 156 N C 0.838 176.348 175.510 -0.000 0.000 1.038 156 N CA 1.256 54.307 53.050 0.002 0.000 0.749 156 N CB -1.087 37.400 38.487 -0.001 0.000 0.892 156 N HN 1.095 nan 8.380 nan 0.000 0.546 157 G N -0.734 108.068 108.800 0.003 0.000 2.205 157 G HA2 -0.353 3.609 3.960 0.003 0.000 0.269 157 G HA3 -0.353 3.609 3.960 0.003 0.000 0.269 157 G C -0.013 174.882 174.900 -0.008 0.000 0.977 157 G CA 1.185 46.284 45.100 -0.000 0.000 0.652 157 G HN 0.628 nan 8.290 nan 0.000 0.539 158 E N -0.877 119.317 120.200 -0.010 0.000 2.256 158 E HA 0.539 4.891 4.350 0.003 0.000 0.267 158 E C -0.147 176.438 176.600 -0.024 0.000 0.892 158 E CA -0.961 55.427 56.400 -0.021 0.000 0.775 158 E CB 2.489 32.175 29.700 -0.023 0.000 1.207 158 E HN 0.040 nan 8.360 nan 0.000 0.420 159 V N 2.960 122.849 119.914 -0.042 0.000 2.555 159 V HA 0.098 4.220 4.120 0.003 0.000 0.286 159 V C -0.051 176.014 176.094 -0.048 0.000 1.044 159 V CA 0.167 62.437 62.300 -0.050 0.000 1.026 159 V CB 0.932 32.701 31.823 -0.090 0.000 0.981 159 V HN 0.479 nan 8.190 nan 0.000 0.480 160 K N 5.771 126.155 120.400 -0.027 0.000 2.450 160 K HA 0.518 4.840 4.320 0.003 0.000 0.257 160 K C -1.206 175.391 176.600 -0.006 0.000 0.953 160 K CA -0.313 55.963 56.287 -0.018 0.000 0.844 160 K CB 1.033 33.538 32.500 0.008 0.000 1.103 160 K HN 0.565 nan 8.250 nan 0.000 0.429 161 L N 6.736 127.938 121.223 -0.035 0.000 2.276 161 L HA 0.537 4.879 4.340 0.003 0.000 0.286 161 L C 0.225 177.189 176.870 0.158 0.000 1.061 161 L CA -0.756 54.084 54.840 -0.001 0.000 0.807 161 L CB 0.365 42.293 42.059 -0.218 0.000 1.177 161 L HN 0.687 nan 8.230 nan 0.000 0.429 162 I N -1.575 119.128 120.570 0.221 0.000 3.074 162 I HA 0.459 4.631 4.170 0.003 0.000 0.310 162 I C -0.567 175.634 176.117 0.140 0.000 1.153 162 I CA -1.055 60.377 61.300 0.220 0.000 0.993 162 I CB 2.038 40.125 38.000 0.144 0.000 1.237 162 I HN 0.460 nan 8.210 nan 0.000 0.443 163 H N 4.031 123.084 119.070 -0.029 0.000 2.707 163 H HA 0.286 4.843 4.556 0.002 0.000 0.359 163 H C -2.046 173.211 175.328 -0.119 0.000 1.113 163 H CA -0.437 55.505 56.048 -0.176 0.000 1.422 163 H CB 1.365 31.024 29.762 -0.172 0.000 1.443 163 H HN 0.362 nan 8.280 nan 0.000 0.591 164 P HA -0.215 nan 4.420 nan 0.000 0.217 164 P C 0.734 178.079 177.300 0.075 0.000 1.151 164 P CA 2.044 64.961 63.100 -0.306 0.000 0.849 164 P CB 0.180 31.497 31.700 -0.639 0.000 0.787 165 K N -0.464 120.122 120.400 0.310 0.000 2.280 165 K HA -0.142 4.180 4.320 0.003 0.000 0.202 165 K C 1.710 178.415 176.600 0.176 0.000 1.047 165 K CA 1.033 57.476 56.287 0.259 0.000 0.942 165 K CB -0.229 32.412 32.500 0.235 0.000 0.739 165 K HN 0.347 nan 8.250 nan 0.000 0.457 166 E N -0.032 120.275 120.200 0.178 0.000 2.442 166 E HA -0.034 4.318 4.350 0.003 0.000 0.195 166 E C -0.052 176.634 176.600 0.143 0.000 1.030 166 E CA -0.324 56.153 56.400 0.127 0.000 0.869 166 E CB 0.086 29.855 29.700 0.115 0.000 0.857 166 E HN 0.096 nan 8.360 nan 0.000 0.505 167 F N 1.308 121.270 119.950 0.019 0.000 2.608 167 F HA -0.088 4.441 4.527 0.003 0.000 0.380 167 F C 1.207 177.014 175.800 0.012 0.000 1.083 167 F CA 0.297 58.302 58.000 0.008 0.000 1.266 167 F CB 0.965 39.963 39.000 -0.004 0.000 1.076 167 F HN -0.240 nan 8.300 nan 0.000 0.574 168 S N 3.430 118.770 115.700 -0.599 0.000 2.496 168 S HA 0.119 4.590 4.470 0.003 0.000 0.224 168 S C 1.120 175.394 174.600 -0.544 0.000 0.996 168 S CA 0.444 58.371 58.200 -0.454 0.000 0.927 168 S CB -0.397 62.603 63.200 -0.333 0.000 0.774 168 S HN 0.890 nan 8.310 nan 0.000 0.524 169 G N 0.703 108.821 108.800 -1.135 0.000 2.563 169 G HA2 0.420 4.382 3.960 0.003 0.000 0.283 169 G HA3 0.420 4.382 3.960 0.003 0.000 0.283 169 G C -0.943 173.959 174.900 0.003 0.000 1.309 169 G CA -0.179 44.629 45.100 -0.486 0.000 1.022 169 G HN 0.195 nan 8.290 nan 0.000 0.501 170 D N -0.986 119.485 120.400 0.117 0.000 2.584 170 D HA 0.176 4.818 4.640 0.003 0.000 0.238 170 D C 0.246 176.601 176.300 0.091 0.000 1.302 170 D CA -0.408 53.662 54.000 0.117 0.000 0.884 170 D CB 0.320 41.150 40.800 0.049 0.000 1.456 170 D HN 0.432 nan 8.370 nan 0.000 0.528 171 E N 0.550 120.812 120.200 0.104 0.000 3.218 171 E HA 0.250 4.602 4.350 0.003 0.000 0.265 171 E C 0.238 176.805 176.600 -0.055 0.000 1.393 171 E CA -0.750 55.653 56.400 0.004 0.000 1.160 171 E CB 0.750 30.422 29.700 -0.047 0.000 1.272 171 E HN 0.262 nan 8.360 nan 0.000 0.720 172 E N 1.518 121.634 120.200 -0.140 0.000 2.366 172 E HA 0.119 4.471 4.350 0.003 0.000 0.266 172 E C -0.506 176.027 176.600 -0.111 0.000 1.051 172 E CA -0.164 56.171 56.400 -0.108 0.000 0.884 172 E CB 0.352 29.991 29.700 -0.102 0.000 1.006 172 E HN 0.272 nan 8.360 nan 0.000 0.417 173 N N 1.241 119.906 118.700 -0.059 0.000 2.430 173 N HA 0.077 4.819 4.740 0.003 0.000 0.265 173 N C -0.794 174.678 175.510 -0.063 0.000 1.100 173 N CA -0.019 52.985 53.050 -0.076 0.000 0.961 173 N CB 0.521 38.970 38.487 -0.063 0.000 1.075 173 N HN 0.263 nan 8.380 nan 0.000 0.478 174 C N 4.216 123.457 119.300 -0.097 0.000 2.251 174 C HA 0.461 4.923 4.460 0.003 0.000 0.323 174 C C 0.345 175.261 174.990 -0.123 0.000 1.241 174 C CA -0.906 58.085 59.018 -0.045 0.000 1.601 174 C CB -0.874 26.843 27.740 -0.038 0.000 2.251 174 C HN 0.471 nan 8.230 nan 0.000 0.488 175 I N 3.440 123.972 120.570 -0.063 0.000 2.392 175 I HA 0.406 4.578 4.170 0.003 0.000 0.295 175 I C 0.267 176.394 176.117 0.017 0.000 0.985 175 I CA -0.145 61.034 61.300 -0.202 0.000 1.221 175 I CB 0.644 38.420 38.000 -0.372 0.000 1.366 175 I HN 0.664 nan 8.210 nan 0.000 0.467 176 H N 5.261 124.118 119.070 -0.354 0.000 2.589 176 H HA 0.397 4.955 4.556 0.003 0.000 0.351 176 H C -1.312 173.776 175.328 -0.400 0.000 1.074 176 H CA -0.658 55.258 56.048 -0.219 0.000 1.203 176 H CB 2.074 31.742 29.762 -0.157 0.000 1.558 176 H HN 0.370 nan 8.280 nan 0.000 0.522 177 Y N 2.946 123.194 120.300 -0.086 0.000 2.326 177 Y HA 0.181 4.733 4.550 0.003 0.000 0.337 177 Y C 0.105 175.722 175.900 -0.471 0.000 1.023 177 Y CA -0.796 57.127 58.100 -0.296 0.000 1.143 177 Y CB 0.803 39.151 38.460 -0.187 0.000 1.183 177 Y HN 0.385 nan 8.280 nan 0.000 0.485 178 I N 4.642 124.916 120.570 -0.493 0.000 2.330 178 I HA 0.166 4.337 4.170 0.003 0.000 0.289 178 I C -1.085 174.656 176.117 -0.626 0.000 1.001 178 I CA -1.486 59.546 61.300 -0.446 0.000 1.193 178 I CB 0.361 38.163 38.000 -0.331 0.000 1.345 178 I HN 0.523 nan 8.210 nan 0.000 0.461 179 Y N 4.473 124.759 120.300 -0.025 0.000 2.595 179 Y HA 0.321 4.873 4.550 0.003 0.000 0.336 179 Y C 0.754 176.649 175.900 -0.008 0.000 0.996 179 Y CA -0.586 57.504 58.100 -0.016 0.000 1.260 179 Y CB 0.606 39.146 38.460 0.133 0.000 1.108 179 Y HN 0.432 nan 8.280 nan 0.000 0.509 180 E N 4.202 124.360 120.200 -0.071 0.000 2.266 180 E HA 0.396 4.748 4.350 0.003 0.000 0.277 180 E C -0.950 175.609 176.600 -0.068 0.000 1.018 180 E CA -0.501 55.813 56.400 -0.143 0.000 0.840 180 E CB 1.640 31.264 29.700 -0.127 0.000 1.082 180 E HN 0.483 nan 8.360 nan 0.000 0.395 181 F N 0.176 120.050 119.950 -0.126 0.000 2.591 181 F HA 0.586 5.115 4.527 0.004 0.000 0.309 181 F C -2.903 172.847 175.800 -0.084 0.000 1.098 181 F CA -2.752 55.061 58.000 -0.311 0.000 0.937 181 F CB 1.423 40.086 39.000 -0.561 0.000 1.250 181 F HN 0.117 nan 8.300 nan 0.000 0.447 182 P HA 0.256 nan 4.420 nan 0.000 0.280 182 P C -0.911 176.555 177.300 0.277 0.000 1.272 182 P CA -0.678 62.521 63.100 0.164 0.000 0.819 182 P CB 1.522 33.311 31.700 0.150 0.000 1.122 183 R N 0.005 120.611 120.500 0.176 0.000 2.570 183 R HA 0.252 4.594 4.340 0.003 0.000 0.277 183 R C 1.063 177.475 176.300 0.187 0.000 1.039 183 R CA 1.267 57.466 56.100 0.164 0.000 1.065 183 R CB -0.981 29.378 30.300 0.098 0.000 0.964 183 R HN 0.843 nan 8.270 nan 0.000 0.428 184 G N 3.488 112.396 108.800 0.181 0.000 2.179 184 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 184 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 184 G C -0.014 174.993 174.900 0.179 0.000 0.977 184 G CA 0.098 45.285 45.100 0.146 0.000 0.641 184 G HN 0.652 nan 8.290 nan 0.000 0.533 185 F N 3.166 123.179 119.950 0.105 0.000 2.608 185 F HA 0.487 5.015 4.527 0.003 0.000 0.380 185 F C 0.845 176.664 175.800 0.032 0.000 1.083 185 F CA -0.290 57.763 58.000 0.088 0.000 1.266 185 F CB 0.526 39.614 39.000 0.146 0.000 1.076 185 F HN 0.069 nan 8.300 nan 0.000 0.574 186 R N 4.814 124.926 120.500 -0.647 0.000 2.532 186 R HA 0.663 5.005 4.340 0.003 0.000 0.295 186 R C -1.420 174.472 176.300 -0.680 0.000 0.968 186 R CA -0.934 54.873 56.100 -0.488 0.000 0.916 186 R CB 1.715 31.839 30.300 -0.293 0.000 1.124 186 R HN 0.475 nan 8.270 nan 0.000 0.463 187 V N 5.053 124.772 119.914 -0.326 0.000 2.555 187 V HA 0.256 4.378 4.120 0.003 0.000 0.283 187 V C -0.253 175.803 176.094 -0.063 0.000 1.020 187 V CA -0.672 61.456 62.300 -0.286 0.000 0.883 187 V CB 0.329 32.120 31.823 -0.052 0.000 1.030 187 V HN 0.781 nan 8.190 nan 0.000 0.448 188 F N 1.292 121.205 119.950 -0.061 0.000 2.184 188 F HA -0.324 4.205 4.527 0.004 0.000 0.318 188 F C 2.164 177.838 175.800 -0.211 0.000 0.994 188 F CA 1.751 59.684 58.000 -0.111 0.000 0.913 188 F CB -0.663 38.288 39.000 -0.081 0.000 4.133 188 F HN 0.700 nan 8.300 nan 0.000 0.138 189 E N 1.383 121.476 120.200 -0.177 0.000 2.481 189 E HA 0.026 4.378 4.350 0.003 0.000 0.195 189 E C 0.234 176.600 176.600 -0.390 0.000 1.047 189 E CA 0.537 56.728 56.400 -0.348 0.000 0.867 189 E CB -0.416 29.009 29.700 -0.459 0.000 0.858 189 E HN 0.311 nan 8.360 nan 0.000 0.513 190 F N 1.857 121.817 119.950 0.017 0.000 2.389 190 F HA 0.396 4.924 4.527 0.002 0.000 0.337 190 F C 0.646 176.411 175.800 -0.059 0.000 1.112 190 F CA -0.609 57.378 58.000 -0.022 0.000 1.192 190 F CB 0.892 39.885 39.000 -0.013 0.000 1.185 190 F HN -0.120 nan 8.300 nan 0.000 0.552 191 E N 0.896 121.187 120.200 0.151 0.000 2.290 191 E HA 0.613 4.965 4.350 0.003 0.000 0.274 191 E C -1.420 175.228 176.600 0.080 0.000 0.889 191 E CA -1.019 55.424 56.400 0.072 0.000 0.760 191 E CB 1.720 31.444 29.700 0.040 0.000 1.206 191 E HN 0.753 nan 8.360 nan 0.000 0.419 192 A N 5.531 128.412 122.820 0.101 0.000 2.491 192 A HA 0.248 4.570 4.320 0.003 0.000 0.261 192 A C -1.686 175.970 177.584 0.121 0.000 1.101 192 A CA -0.921 51.187 52.037 0.119 0.000 0.772 192 A CB 0.133 19.285 19.000 0.254 0.000 1.043 192 A HN 0.571 nan 8.150 nan 0.000 0.501 193 P HA -0.014 nan 4.420 nan 0.000 0.231 193 P C 0.332 177.643 177.300 0.019 0.000 1.168 193 P CA 0.781 63.913 63.100 0.053 0.000 0.779 193 P CB 0.391 32.116 31.700 0.041 0.000 0.844 194 R N 0.675 121.194 120.500 0.031 0.000 2.629 194 R HA 0.130 4.472 4.340 0.003 0.000 0.266 194 R C -0.635 175.672 176.300 0.011 0.000 1.051 194 R CA -0.516 55.515 56.100 -0.116 0.000 0.895 194 R CB 1.817 31.915 30.300 -0.335 0.000 1.246 194 R HN -0.134 nan 8.270 nan 0.000 0.459 195 E N 3.834 123.991 120.200 -0.072 0.000 2.414 195 E HA 0.080 4.432 4.350 0.003 0.000 0.263 195 E C -0.808 175.641 176.600 -0.251 0.000 1.000 195 E CA 0.096 56.443 56.400 -0.087 0.000 0.914 195 E CB 0.860 30.534 29.700 -0.044 0.000 0.948 195 E HN 0.549 nan 8.360 nan 0.000 0.444 196 N N 0.992 119.269 118.700 -0.705 0.000 3.496 196 N HA 0.273 5.015 4.740 0.003 0.000 0.331 196 N C -1.555 173.288 175.510 -1.111 0.000 1.532 196 N CA -0.470 52.178 53.050 -0.670 0.000 0.863 196 N CB 1.417 39.760 38.487 -0.239 0.000 1.927 196 N HN 0.652 nan 8.380 nan 0.000 0.529 197 R N 0.207 120.411 120.500 -0.494 0.000 2.692 197 R HA 0.467 4.808 4.340 0.003 0.000 0.269 197 R C -1.977 174.431 176.300 0.180 0.000 1.030 197 R CA -0.516 55.465 56.100 -0.199 0.000 0.882 197 R CB -0.064 30.125 30.300 -0.185 0.000 1.250 197 R HN 0.396 nan 8.270 nan 0.000 0.465 198 F N 1.874 121.947 119.950 0.205 0.000 2.520 198 F HA 0.683 5.211 4.527 0.003 0.000 0.322 198 F C -0.914 174.995 175.800 0.181 0.000 1.103 198 F CA -1.197 56.923 58.000 0.200 0.000 0.926 198 F CB 1.393 40.551 39.000 0.263 0.000 1.154 198 F HN 0.475 nan 8.300 nan 0.000 0.453 199 I N 4.726 124.687 120.570 -1.015 0.000 2.378 199 I HA 0.439 4.611 4.170 0.003 0.000 0.291 199 I C 0.136 175.841 176.117 -0.686 0.000 0.992 199 I CA -0.891 60.050 61.300 -0.599 0.000 1.154 199 I CB 1.814 39.595 38.000 -0.366 0.000 1.315 199 I HN 0.818 nan 8.210 nan 0.000 0.448 200 G N 3.953 112.692 108.800 -0.101 0.000 2.468 200 G HA2 0.400 4.362 3.960 0.003 0.000 0.320 200 G HA3 0.400 4.362 3.960 0.003 0.000 0.320 200 G C -0.089 174.825 174.900 0.025 0.000 1.137 200 G CA -0.386 44.772 45.100 0.097 0.000 0.984 200 G HN 0.654 nan 8.290 nan 0.000 0.462 201 S N 1.226 116.841 115.700 -0.142 0.000 2.505 201 S HA 0.531 5.003 4.470 0.003 0.000 0.276 201 S C 0.655 175.231 174.600 -0.040 0.000 1.274 201 S CA -0.039 57.916 58.200 -0.410 0.000 1.053 201 S CB 1.866 64.736 63.200 -0.550 0.000 0.919 201 S HN 1.177 nan 8.310 nan 0.000 0.490 202 A N 2.687 125.564 122.820 0.094 0.000 2.812 202 A HA 0.393 4.715 4.320 0.003 0.000 0.294 202 A C 0.028 177.772 177.584 0.266 0.000 1.014 202 A CA -0.661 51.502 52.037 0.209 0.000 1.024 202 A CB -0.142 19.068 19.000 0.349 0.000 1.162 202 A HN 0.937 nan 8.150 nan 0.000 0.511 203 D N -1.292 119.305 120.400 0.329 0.000 2.477 203 D HA 0.284 4.926 4.640 0.003 0.000 0.234 203 D C -1.350 175.142 176.300 0.320 0.000 1.048 203 D CA -0.380 53.808 54.000 0.315 0.000 0.959 203 D CB 1.410 42.400 40.800 0.316 0.000 1.408 203 D HN -0.045 nan 8.370 nan 0.000 0.496 204 D N 0.003 120.541 120.400 0.229 0.000 2.670 204 D HA 0.126 4.768 4.640 0.003 0.000 0.255 204 D C -0.117 176.065 176.300 -0.196 0.000 1.286 204 D CA -0.051 53.977 54.000 0.046 0.000 0.830 204 D CB 0.424 41.209 40.800 -0.025 0.000 1.065 204 D HN 0.361 nan 8.370 nan 0.000 0.486 205 Y N 0.183 120.517 120.300 0.055 0.000 2.697 205 Y HA 0.125 4.677 4.550 0.003 0.000 0.268 205 Y C 2.210 178.186 175.900 0.126 0.000 1.092 205 Y CA -0.081 58.050 58.100 0.052 0.000 1.304 205 Y CB 0.026 38.494 38.460 0.013 0.000 1.446 205 Y HN -0.120 nan 8.280 nan 0.000 0.491 206 N N 0.026 118.907 118.700 0.301 0.000 2.223 206 N HA -0.129 4.612 4.740 0.003 0.000 0.185 206 N C 1.669 177.251 175.510 0.121 0.000 1.016 206 N CA 2.050 55.232 53.050 0.220 0.000 0.863 206 N CB -0.443 38.184 38.487 0.234 0.000 0.983 206 N HN 0.463 nan 8.380 nan 0.000 0.429 207 T N -1.797 112.795 114.554 0.064 0.000 3.051 207 T HA -0.065 4.286 4.350 0.003 0.000 0.269 207 T C 1.667 176.257 174.700 -0.183 0.000 1.127 207 T CA 1.387 63.402 62.100 -0.142 0.000 1.107 207 T CB -0.347 68.289 68.868 -0.386 0.000 0.898 207 T HN 0.272 nan 8.240 nan 0.000 0.517 208 T N -1.081 113.429 114.554 -0.074 0.000 3.084 208 T HA 0.426 4.778 4.350 0.003 0.000 0.270 208 T C 0.629 175.333 174.700 0.008 0.000 1.008 208 T CA -0.400 61.666 62.100 -0.057 0.000 0.900 208 T CB -0.301 68.533 68.868 -0.057 0.000 1.084 208 T HN 0.260 nan 8.240 nan 0.000 0.538 209 L N 1.587 122.825 121.223 0.026 0.000 3.677 209 L HA -0.119 4.223 4.340 0.003 0.000 0.464 209 L C -0.181 176.687 176.870 -0.003 0.000 1.278 209 L CA -0.132 54.700 54.840 -0.013 0.000 0.806 209 L CB -2.031 39.968 42.059 -0.100 0.000 1.610 209 L HN 0.639 nan 8.230 nan 0.000 0.867 210 F N 2.031 121.985 119.950 0.006 0.000 2.529 210 F HA 0.513 5.042 4.527 0.003 0.000 0.365 210 F C 0.619 176.459 175.800 0.068 0.000 1.102 210 F CA -0.118 57.916 58.000 0.058 0.000 1.271 210 F CB 0.317 39.437 39.000 0.200 0.000 1.120 210 F HN 0.116 nan 8.300 nan 0.000 0.579 211 I N 7.084 127.141 120.570 -0.855 0.000 2.447 211 I HA 0.337 4.508 4.170 0.003 0.000 0.287 211 I C -0.127 175.583 176.117 -0.679 0.000 1.023 211 I CA -0.992 59.926 61.300 -0.637 0.000 1.083 211 I CB 1.732 39.382 38.000 -0.585 0.000 1.245 211 I HN 0.558 nan 8.210 nan 0.000 0.434 212 R N 2.904 123.305 120.500 -0.166 0.000 2.756 212 R HA -0.070 4.272 4.340 0.003 0.000 0.264 212 R C 1.119 177.461 176.300 0.071 0.000 1.026 212 R CA -0.131 55.925 56.100 -0.072 0.000 1.121 212 R CB 0.594 30.957 30.300 0.104 0.000 0.999 212 R HN 0.569 nan 8.270 nan 0.000 0.449 213 E N 2.079 122.338 120.200 0.098 0.000 2.209 213 E HA -0.220 4.131 4.350 0.003 0.000 0.196 213 E C 0.882 177.564 176.600 0.138 0.000 0.993 213 E CA 1.698 58.163 56.400 0.107 0.000 0.819 213 E CB 0.125 29.894 29.700 0.114 0.000 0.745 213 E HN 0.546 nan 8.360 nan 0.000 0.477 214 E N -0.744 119.570 120.200 0.191 0.000 2.150 214 E HA -0.084 4.268 4.350 0.003 0.000 0.193 214 E C 1.374 178.049 176.600 0.126 0.000 0.985 214 E CA 1.012 57.499 56.400 0.146 0.000 0.814 214 E CB -0.344 29.445 29.700 0.148 0.000 0.752 214 E HN 0.384 nan 8.360 nan 0.000 0.466 215 F N 0.030 120.076 119.950 0.161 0.000 2.811 215 F HA 0.139 4.667 4.527 0.003 0.000 0.301 215 F C 1.775 177.665 175.800 0.149 0.000 1.151 215 F CA 0.045 58.205 58.000 0.267 0.000 1.412 215 F CB 0.232 39.409 39.000 0.295 0.000 1.113 215 F HN -0.135 nan 8.300 nan 0.000 0.579 216 R N 0.470 121.083 120.500 0.189 0.000 1.583 216 R HA 0.017 4.358 4.340 0.003 0.000 0.123 216 R C 1.511 177.855 176.300 0.072 0.000 1.213 216 R CA 0.723 56.865 56.100 0.071 0.000 1.768 216 R CB -0.431 29.890 30.300 0.035 0.000 0.787 216 R HN 0.024 nan 8.270 nan 0.000 0.619 217 E N 0.296 120.528 120.200 0.054 0.000 2.489 217 E HA -0.022 4.330 4.350 0.003 0.000 0.193 217 E C 0.423 177.057 176.600 0.057 0.000 1.057 217 E CA 0.324 56.754 56.400 0.051 0.000 0.866 217 E CB 0.429 30.145 29.700 0.027 0.000 0.916 217 E HN 0.339 nan 8.360 nan 0.000 0.500 218 S N -0.847 114.887 115.700 0.057 0.000 2.568 218 S HA 0.060 4.532 4.470 0.003 0.000 0.232 218 S C 1.274 175.863 174.600 -0.019 0.000 0.975 218 S CA -0.637 57.568 58.200 0.009 0.000 0.949 218 S CB -0.218 62.974 63.200 -0.013 0.000 0.829 218 S HN 0.291 nan 8.310 nan 0.000 0.479 219 F N 3.121 122.994 119.950 -0.128 0.000 2.161 219 F HA -0.097 4.432 4.527 0.003 0.000 0.300 219 F C 2.215 177.926 175.800 -0.148 0.000 1.089 219 F CA 1.527 59.418 58.000 -0.183 0.000 1.282 219 F CB -0.424 38.519 39.000 -0.094 0.000 1.010 219 F HN 0.244 nan 8.300 nan 0.000 0.485 220 S N 0.231 115.940 115.700 0.017 0.000 2.370 220 S HA -0.225 4.247 4.470 0.003 0.000 0.226 220 S C 1.771 176.269 174.600 -0.171 0.000 1.033 220 S CA 1.681 59.842 58.200 -0.066 0.000 1.011 220 S CB -0.424 62.783 63.200 0.011 0.000 0.852 220 S HN 0.549 nan 8.310 nan 0.000 0.457 221 E N 0.646 120.754 120.200 -0.153 0.000 2.047 221 E HA -0.100 4.252 4.350 0.003 0.000 0.191 221 E C 2.187 178.647 176.600 -0.233 0.000 0.987 221 E CA 1.245 57.550 56.400 -0.158 0.000 0.799 221 E CB -0.335 29.293 29.700 -0.120 0.000 0.752 221 E HN 0.266 nan 8.360 nan 0.000 0.449 222 V N 2.487 122.207 119.914 -0.323 0.000 2.282 222 V HA -0.256 3.865 4.120 0.003 0.000 0.249 222 V C 2.368 178.215 176.094 -0.411 0.000 1.057 222 V CA 2.052 64.112 62.300 -0.400 0.000 1.032 222 V CB -0.761 30.709 31.823 -0.589 0.000 0.645 222 V HN 0.403 nan 8.190 nan 0.000 0.447 223 I N -2.607 117.644 120.570 -0.530 0.000 3.749 223 I HA 0.095 4.267 4.170 0.003 0.000 0.314 223 I C 1.851 177.809 176.117 -0.264 0.000 1.278 223 I CA 0.611 61.653 61.300 -0.430 0.000 1.158 223 I CB -0.575 37.078 38.000 -0.579 0.000 1.018 223 I HN 0.130 nan 8.210 nan 0.000 0.435 224 K N 1.612 121.879 120.400 -0.222 0.000 2.152 224 K HA -0.092 4.230 4.320 0.003 0.000 0.206 224 K C 0.947 177.472 176.600 -0.125 0.000 1.048 224 K CA 1.661 57.857 56.287 -0.152 0.000 0.933 224 K CB -0.253 32.168 32.500 -0.132 0.000 0.721 224 K HN 0.613 nan 8.250 nan 0.000 0.447 225 N N 0.678 119.297 118.700 -0.135 0.000 2.203 225 N HA 0.021 4.762 4.740 0.003 0.000 0.207 225 N C -0.351 175.103 175.510 -0.094 0.000 1.130 225 N CA -0.312 52.674 53.050 -0.105 0.000 0.861 225 N CB 1.050 39.472 38.487 -0.109 0.000 1.005 225 N HN -0.046 nan 8.380 nan 0.000 0.507 226 V N -1.245 118.601 119.914 -0.112 0.000 2.785 226 V HA 0.236 4.357 4.120 0.003 0.000 0.300 226 V C 0.647 176.678 176.094 -0.105 0.000 1.062 226 V CA -0.329 61.911 62.300 -0.099 0.000 1.029 226 V CB 1.831 33.589 31.823 -0.109 0.000 1.024 226 V HN 0.067 nan 8.190 nan 0.000 0.477 227 Q N 2.410 122.132 119.800 -0.129 0.000 2.350 227 Q HA 0.506 4.848 4.340 0.003 0.000 0.225 227 Q C -0.342 175.406 176.000 -0.419 0.000 0.878 227 Q CA 0.227 55.898 55.803 -0.219 0.000 0.935 227 Q CB 0.912 29.565 28.738 -0.141 0.000 1.099 227 Q HN 0.770 nan 8.270 nan 0.000 0.527 228 L N -1.080 119.961 121.223 -0.304 0.000 2.491 228 L HA 0.836 5.178 4.340 0.003 0.000 0.254 228 L C -1.502 175.357 176.870 -0.017 0.000 1.048 228 L CA -1.200 53.493 54.840 -0.245 0.000 0.855 228 L CB 2.174 43.995 42.059 -0.396 0.000 1.466 228 L HN -0.176 nan 8.230 nan 0.000 0.409 229 A N 1.292 124.198 122.820 0.143 0.000 2.520 229 A HA 0.863 5.184 4.320 0.003 0.000 0.298 229 A C -1.467 176.244 177.584 0.211 0.000 1.051 229 A CA -0.322 51.801 52.037 0.145 0.000 0.690 229 A CB 1.541 20.602 19.000 0.102 0.000 1.281 229 A HN 0.560 nan 8.150 nan 0.000 0.402 230 I N 2.583 123.237 120.570 0.140 0.000 2.447 230 I HA 0.426 4.598 4.170 0.003 0.000 0.287 230 I C -0.975 175.164 176.117 0.038 0.000 1.023 230 I CA -0.330 61.041 61.300 0.119 0.000 1.083 230 I CB 1.648 39.715 38.000 0.112 0.000 1.245 230 I HN 0.503 nan 8.210 nan 0.000 0.434 231 L N 5.054 126.312 121.223 0.060 0.000 2.354 231 L HA 0.753 5.095 4.340 0.003 0.000 0.269 231 L C -0.106 176.746 176.870 -0.029 0.000 1.005 231 L CA -0.431 54.385 54.840 -0.040 0.000 0.819 231 L CB 2.094 44.196 42.059 0.072 0.000 1.311 231 L HN 0.609 nan 8.230 nan 0.000 0.423 232 S N -0.314 115.362 115.700 -0.041 0.000 2.661 232 S HA 0.743 5.215 4.470 0.003 0.000 0.268 232 S C 0.085 174.698 174.600 0.021 0.000 1.162 232 S CA 0.412 58.584 58.200 -0.046 0.000 0.817 232 S CB 1.613 64.784 63.200 -0.047 0.000 1.141 232 S HN 1.077 nan 8.310 nan 0.000 0.477 233 G N 0.384 109.171 108.800 -0.022 0.000 2.231 233 G HA2 -0.162 3.799 3.960 0.003 0.000 0.206 233 G HA3 -0.162 3.799 3.960 0.003 0.000 0.206 233 G C 0.462 175.341 174.900 -0.035 0.000 0.996 233 G CA 0.300 45.407 45.100 0.011 0.000 0.645 233 G HN 0.708 nan 8.290 nan 0.000 0.498 234 L N 2.437 123.600 121.223 -0.099 0.000 2.362 234 L HA 0.006 4.348 4.340 0.003 0.000 0.219 234 L C 3.028 179.850 176.870 -0.079 0.000 1.134 234 L CA 2.283 57.057 54.840 -0.110 0.000 0.807 234 L CB -0.490 41.434 42.059 -0.224 0.000 0.927 234 L HN 0.640 nan 8.230 nan 0.000 0.447 235 Q N -0.127 119.600 119.800 -0.123 0.000 2.234 235 Q HA -0.161 4.180 4.340 0.003 0.000 0.206 235 Q C 1.923 177.897 176.000 -0.043 0.000 0.980 235 Q CA 1.829 57.571 55.803 -0.102 0.000 0.869 235 Q CB -0.550 28.145 28.738 -0.072 0.000 0.912 235 Q HN 0.464 nan 8.270 nan 0.000 0.436 236 A N 0.936 123.736 122.820 -0.033 0.000 2.123 236 A HA 0.246 4.568 4.320 0.003 0.000 0.214 236 A C 1.255 178.789 177.584 -0.085 0.000 1.152 236 A CA -0.245 51.759 52.037 -0.054 0.000 0.728 236 A CB -0.149 18.811 19.000 -0.066 0.000 0.814 236 A HN 0.284 nan 8.150 nan 0.000 0.464 237 L N 0.812 122.016 121.223 -0.032 0.000 2.473 237 L HA 0.284 4.625 4.340 0.003 0.000 0.268 237 L C 1.011 177.868 176.870 -0.022 0.000 1.215 237 L CA 0.106 54.946 54.840 0.001 0.000 0.823 237 L CB 0.743 42.883 42.059 0.135 0.000 1.099 237 L HN 0.420 nan 8.230 nan 0.000 0.483 238 T N -2.614 111.936 114.554 -0.007 0.000 2.910 238 T HA 0.303 4.655 4.350 0.003 0.000 0.287 238 T C 0.584 175.296 174.700 0.021 0.000 1.050 238 T CA -0.867 61.219 62.100 -0.024 0.000 1.011 238 T CB 1.557 70.414 68.868 -0.018 0.000 1.195 238 T HN 0.693 nan 8.240 nan 0.000 0.540 239 K N 0.050 120.434 120.400 -0.026 0.000 2.360 239 K HA -0.049 4.273 4.320 0.003 0.000 0.201 239 K C 1.302 178.009 176.600 0.179 0.000 1.046 239 K CA 1.111 57.413 56.287 0.027 0.000 0.945 239 K CB -0.027 32.448 32.500 -0.041 0.000 0.750 239 K HN 0.492 nan 8.250 nan 0.000 0.464 240 E N 1.444 121.699 120.200 0.093 0.000 2.230 240 E HA -0.075 4.277 4.350 0.003 0.000 0.192 240 E C 0.557 177.175 176.600 0.029 0.000 0.987 240 E CA 0.932 57.363 56.400 0.052 0.000 0.841 240 E CB 0.069 29.782 29.700 0.021 0.000 0.783 240 E HN 0.697 nan 8.360 nan 0.000 0.481 241 N N -0.691 118.039 118.700 0.051 0.000 2.184 241 N HA -0.069 4.673 4.740 0.003 0.000 0.234 241 N C 1.068 176.586 175.510 0.013 0.000 1.282 241 N CA -0.245 52.804 53.050 -0.002 0.000 0.877 241 N CB -0.754 37.722 38.487 -0.019 0.000 1.184 241 N HN 0.145 nan 8.380 nan 0.000 0.510 242 Y N 0.569 120.821 120.300 -0.078 0.000 2.395 242 Y HA 0.355 4.907 4.550 0.003 0.000 0.293 242 Y C 1.659 177.532 175.900 -0.045 0.000 1.123 242 Y CA 0.371 58.432 58.100 -0.064 0.000 1.227 242 Y CB -0.144 38.163 38.460 -0.255 0.000 1.012 242 Y HN -0.147 nan 8.280 nan 0.000 0.552 243 K N 1.046 120.850 120.400 -0.993 0.000 2.015 243 K HA -0.235 4.087 4.320 0.003 0.000 0.216 243 K C 1.940 178.393 176.600 -0.245 0.000 1.052 243 K CA 2.416 58.263 56.287 -0.734 0.000 0.937 243 K CB -0.290 31.837 32.500 -0.623 0.000 0.719 243 K HN 0.511 nan 8.250 nan 0.000 0.446 244 E N 0.010 120.108 120.200 -0.169 0.000 2.058 244 E HA -0.163 4.189 4.350 0.003 0.000 0.194 244 E C -0.780 175.785 176.600 -0.058 0.000 0.997 244 E CA 1.310 57.655 56.400 -0.092 0.000 0.801 244 E CB -0.809 28.846 29.700 -0.075 0.000 0.746 244 E HN 0.260 nan 8.360 nan 0.000 0.450 245 P HA -0.151 nan 4.420 nan 0.000 0.216 245 P C 0.976 178.242 177.300 -0.058 0.000 1.153 245 P CA 1.053 64.109 63.100 -0.074 0.000 0.848 245 P CB -0.047 31.634 31.700 -0.032 0.000 0.787 246 F N 0.285 120.161 119.950 -0.122 0.000 2.161 246 F HA -0.169 4.360 4.527 0.003 0.000 0.300 246 F C 2.224 177.969 175.800 -0.091 0.000 1.089 246 F CA 1.394 59.352 58.000 -0.070 0.000 1.282 246 F CB -0.702 38.308 39.000 0.016 0.000 1.010 246 F HN -0.073 nan 8.300 nan 0.000 0.485 247 E N -0.167 120.068 120.200 0.057 0.000 2.106 247 E HA -0.156 4.196 4.350 0.003 0.000 0.192 247 E C 2.501 179.051 176.600 -0.084 0.000 0.984 247 E CA 0.797 57.189 56.400 -0.013 0.000 0.806 247 E CB -0.345 29.336 29.700 -0.033 0.000 0.750 247 E HN 0.298 nan 8.360 nan 0.000 0.458 248 I N 0.643 121.132 120.570 -0.135 0.000 2.202 248 I HA -0.185 3.987 4.170 0.003 0.000 0.242 248 I C 2.482 178.448 176.117 -0.252 0.000 1.091 248 I CA 0.725 61.905 61.300 -0.201 0.000 1.368 248 I CB -1.217 36.628 38.000 -0.259 0.000 1.058 248 I HN -0.066 nan 8.210 nan 0.000 0.410 249 V N 1.156 120.898 119.914 -0.286 0.000 2.332 249 V HA -0.283 3.839 4.120 0.003 0.000 0.248 249 V C 2.503 178.493 176.094 -0.173 0.000 1.055 249 V CA 1.778 63.930 62.300 -0.246 0.000 1.038 249 V CB -0.770 30.871 31.823 -0.303 0.000 0.651 249 V HN 0.372 nan 8.190 nan 0.000 0.450 250 K N 0.000 120.319 120.400 -0.135 0.000 2.097 250 K HA -0.125 4.197 4.320 0.003 0.000 0.206 250 K C 2.403 178.935 176.600 -0.113 0.000 1.049 250 K CA 1.616 57.848 56.287 -0.091 0.000 0.933 250 K CB -0.289 32.199 32.500 -0.020 0.000 0.717 250 K HN 0.374 nan 8.250 nan 0.000 0.442 251 S N 1.073 116.692 115.700 -0.135 0.000 2.368 251 S HA -0.084 4.388 4.470 0.003 0.000 0.224 251 S C 1.543 176.013 174.600 -0.216 0.000 1.029 251 S CA 1.138 59.253 58.200 -0.141 0.000 0.988 251 S CB -0.259 62.859 63.200 -0.137 0.000 0.838 251 S HN 0.304 nan 8.310 nan 0.000 0.462 252 N N 1.780 120.266 118.700 -0.357 0.000 2.120 252 N HA 0.024 4.766 4.740 0.003 0.000 0.188 252 N C 1.621 176.982 175.510 -0.249 0.000 1.024 252 N CA 0.838 53.510 53.050 -0.631 0.000 0.852 252 N CB -0.590 37.446 38.487 -0.752 0.000 1.003 252 N HN 0.329 nan 8.380 nan 0.000 0.424 253 L N 1.250 122.358 121.223 -0.192 0.000 2.083 253 L HA -0.131 4.211 4.340 0.003 0.000 0.209 253 L C 2.072 178.882 176.870 -0.101 0.000 1.083 253 L CA 1.101 55.836 54.840 -0.175 0.000 0.752 253 L CB -0.318 41.585 42.059 -0.260 0.000 0.899 253 L HN 0.226 nan 8.230 nan 0.000 0.433 254 E N -0.457 119.695 120.200 -0.080 0.000 2.077 254 E HA -0.190 4.161 4.350 0.003 0.000 0.193 254 E C 2.269 178.869 176.600 -0.001 0.000 0.989 254 E CA 1.326 57.703 56.400 -0.037 0.000 0.800 254 E CB -0.109 29.571 29.700 -0.033 0.000 0.746 254 E HN 0.283 nan 8.360 nan 0.000 0.452 255 V N 1.600 121.530 119.914 0.028 0.000 2.358 255 V HA -0.240 3.882 4.120 0.003 0.000 0.246 255 V C 2.336 178.494 176.094 0.106 0.000 1.047 255 V CA 1.402 63.762 62.300 0.101 0.000 1.035 255 V CB -0.441 31.527 31.823 0.242 0.000 0.658 255 V HN 0.239 nan 8.190 nan 0.000 0.452 256 L N 0.235 121.533 121.223 0.124 0.000 2.017 256 L HA -0.176 4.166 4.340 0.003 0.000 0.208 256 L C 2.512 179.399 176.870 0.027 0.000 1.073 256 L CA 1.603 56.493 54.840 0.083 0.000 0.745 256 L CB -0.784 41.320 42.059 0.075 0.000 0.894 256 L HN 0.384 nan 8.230 nan 0.000 0.432 257 N N -0.144 118.559 118.700 0.005 0.000 2.166 257 N HA -0.219 4.523 4.740 0.003 0.000 0.186 257 N C 1.806 177.327 175.510 0.019 0.000 1.019 257 N CA 1.228 54.283 53.050 0.009 0.000 0.856 257 N CB -0.259 38.224 38.487 -0.006 0.000 0.993 257 N HN 0.293 nan 8.380 nan 0.000 0.426 258 E N 1.632 121.842 120.200 0.018 0.000 2.118 258 E HA -0.090 4.262 4.350 0.003 0.000 0.195 258 E C 1.282 177.891 176.600 0.015 0.000 0.992 258 E CA 1.265 57.676 56.400 0.018 0.000 0.804 258 E CB -0.043 29.668 29.700 0.018 0.000 0.741 258 E HN 0.282 nan 8.360 nan 0.000 0.458 259 R N 0.336 120.845 120.500 0.014 0.000 2.310 259 R HA 0.112 4.454 4.340 0.003 0.000 0.202 259 R C -0.154 176.147 176.300 0.001 0.000 0.933 259 R CA 0.611 56.712 56.100 0.002 0.000 1.054 259 R CB -0.088 30.206 30.300 -0.010 0.000 0.985 259 R HN 0.217 nan 8.270 nan 0.000 0.489 260 E N 0.596 120.804 120.200 0.013 0.000 2.389 260 E HA -0.214 4.138 4.350 0.003 0.000 0.243 260 E C -0.789 175.808 176.600 -0.004 0.000 1.154 260 E CA 0.386 56.799 56.400 0.022 0.000 0.723 260 E CB -1.341 28.376 29.700 0.028 0.000 1.261 260 E HN 0.418 nan 8.360 nan 0.000 0.390 261 I N 1.181 121.742 120.570 -0.016 0.000 2.297 261 I HA 0.209 4.381 4.170 0.003 0.000 0.291 261 I C -2.030 174.067 176.117 -0.033 0.000 1.033 261 I CA -2.175 59.089 61.300 -0.060 0.000 1.253 261 I CB 0.729 38.699 38.000 -0.051 0.000 1.396 261 I HN -0.191 nan 8.210 nan 0.000 0.476 262 P HA 0.049 nan 4.420 nan 0.000 0.264 262 P C -0.877 176.536 177.300 0.188 0.000 1.193 262 P CA 0.039 63.135 63.100 -0.007 0.000 0.763 262 P CB 0.597 32.083 31.700 -0.356 0.000 0.810 263 V N 3.933 123.996 119.914 0.248 0.000 2.555 263 V HA 0.325 4.447 4.120 0.003 0.000 0.302 263 V C -0.101 176.166 176.094 0.289 0.000 1.038 263 V CA -0.522 61.908 62.300 0.217 0.000 0.887 263 V CB 1.597 33.413 31.823 -0.012 0.000 0.991 263 V HN 0.620 nan 8.190 nan 0.000 0.434 264 H N 4.798 123.834 119.070 -0.057 0.000 2.466 264 H HA 0.586 5.144 4.556 0.004 0.000 0.338 264 H C -1.556 173.733 175.328 -0.064 0.000 1.091 264 H CA -0.774 55.089 56.048 -0.308 0.000 1.207 264 H CB 2.063 31.045 29.762 -1.300 0.000 1.466 264 H HN 0.576 nan 8.280 nan 0.000 0.493 265 L N 4.624 125.463 121.223 -0.640 0.000 2.282 265 L HA 0.271 4.613 4.340 0.003 0.000 0.288 265 L C -0.383 176.124 176.870 -0.606 0.000 1.033 265 L CA -0.494 53.944 54.840 -0.669 0.000 0.807 265 L CB 1.242 42.550 42.059 -1.253 0.000 1.209 265 L HN 0.621 nan 8.230 nan 0.000 0.423 266 E N 4.136 124.190 120.200 -0.242 0.000 2.089 266 E HA 0.240 4.592 4.350 0.003 0.000 0.284 266 E C -1.164 175.383 176.600 -0.088 0.000 1.023 266 E CA -0.151 56.214 56.400 -0.058 0.000 0.819 266 E CB 0.289 30.023 29.700 0.057 0.000 1.076 266 E HN 0.449 nan 8.360 nan 0.000 0.396 267 F N 3.034 122.889 119.950 -0.158 0.000 2.444 267 F HA 0.519 5.047 4.527 0.002 0.000 0.331 267 F C 0.407 176.173 175.800 -0.057 0.000 1.167 267 F CA 0.535 58.458 58.000 -0.128 0.000 1.262 267 F CB 0.863 39.784 39.000 -0.132 0.000 1.196 267 F HN 0.557 nan 8.300 nan 0.000 0.583 268 A N 3.333 126.235 122.820 0.137 0.000 2.593 268 A HA 0.487 4.809 4.320 0.003 0.000 0.290 268 A C -1.564 176.161 177.584 0.235 0.000 1.126 268 A CA -0.792 51.341 52.037 0.159 0.000 0.695 268 A CB 0.265 19.297 19.000 0.053 0.000 1.290 268 A HN 0.584 nan 8.150 nan 0.000 0.414 269 F N 1.796 121.796 119.950 0.083 0.000 2.546 269 F HA 0.282 4.811 4.527 0.003 0.000 0.388 269 F C 0.451 176.279 175.800 0.048 0.000 1.051 269 F CA 1.212 59.256 58.000 0.074 0.000 1.130 269 F CB 0.341 39.354 39.000 0.022 0.000 1.044 269 F HN 0.316 nan 8.300 nan 0.000 0.553 270 T N 9.117 123.502 114.554 -0.282 0.000 3.042 270 T HA 0.179 4.531 4.350 0.003 0.000 0.356 270 T C -1.436 173.052 174.700 -0.353 0.000 1.233 270 T CA -0.961 61.013 62.100 -0.209 0.000 1.038 270 T CB 0.953 69.764 68.868 -0.096 0.000 1.089 270 T HN 0.427 nan 8.240 nan 0.000 0.531 271 P HA -0.123 nan 4.420 nan 0.000 0.216 271 P C 0.412 177.631 177.300 -0.133 0.000 1.150 271 P CA 0.919 63.886 63.100 -0.222 0.000 0.837 271 P CB 0.177 31.888 31.700 0.018 0.000 0.786 272 D N 0.617 120.956 120.400 -0.101 0.000 2.346 272 D HA -0.021 4.621 4.640 0.003 0.000 0.260 272 D C 0.951 177.178 176.300 -0.120 0.000 1.252 272 D CA 0.154 54.096 54.000 -0.096 0.000 0.895 272 D CB 0.665 41.406 40.800 -0.098 0.000 1.097 272 D HN 0.127 nan 8.370 nan 0.000 0.489 273 E N 2.754 122.891 120.200 -0.104 0.000 2.153 273 E HA -0.235 4.117 4.350 0.003 0.000 0.194 273 E C 1.542 178.067 176.600 -0.125 0.000 0.988 273 E CA 0.907 57.248 56.400 -0.098 0.000 0.811 273 E CB 0.273 29.929 29.700 -0.072 0.000 0.746 273 E HN 0.267 nan 8.360 nan 0.000 0.466 274 K N 0.847 121.147 120.400 -0.167 0.000 2.025 274 K HA -0.109 4.213 4.320 0.003 0.000 0.207 274 K C 1.869 178.243 176.600 -0.377 0.000 1.049 274 K CA 1.077 57.214 56.287 -0.251 0.000 0.933 274 K CB -0.406 31.928 32.500 -0.277 0.000 0.714 274 K HN -0.048 nan 8.250 nan 0.000 0.438 275 V N 1.095 120.775 119.914 -0.390 0.000 2.427 275 V HA -0.155 3.967 4.120 0.003 0.000 0.248 275 V C 2.591 178.580 176.094 -0.176 0.000 1.051 275 V CA 2.023 64.078 62.300 -0.408 0.000 1.048 275 V CB -0.543 31.131 31.823 -0.249 0.000 0.666 275 V HN 0.380 nan 8.190 nan 0.000 0.456 276 R N -0.009 120.427 120.500 -0.107 0.000 2.091 276 R HA -0.239 4.103 4.340 0.003 0.000 0.238 276 R C 2.390 178.715 176.300 0.042 0.000 1.136 276 R CA 2.123 58.232 56.100 0.015 0.000 0.959 276 R CB -0.198 30.113 30.300 0.017 0.000 0.856 276 R HN 0.675 nan 8.270 nan 0.000 0.437 277 E N -0.115 120.060 120.200 -0.043 0.000 2.106 277 E HA -0.174 4.178 4.350 0.003 0.000 0.192 277 E C 1.512 178.100 176.600 -0.020 0.000 0.984 277 E CA 0.957 57.338 56.400 -0.031 0.000 0.806 277 E CB 0.199 29.857 29.700 -0.071 0.000 0.750 277 E HN 0.278 nan 8.360 nan 0.000 0.458 278 E N 0.527 120.665 120.200 -0.103 0.000 2.150 278 E HA -0.152 4.200 4.350 0.003 0.000 0.193 278 E C 2.152 178.880 176.600 0.215 0.000 0.985 278 E CA 0.662 57.024 56.400 -0.064 0.000 0.814 278 E CB -0.115 29.307 29.700 -0.463 0.000 0.752 278 E HN 0.472 nan 8.360 nan 0.000 0.466 279 I N 0.764 121.468 120.570 0.223 0.000 2.252 279 I HA -0.257 3.915 4.170 0.003 0.000 0.245 279 I C 2.387 178.604 176.117 0.167 0.000 1.102 279 I CA 0.822 62.246 61.300 0.206 0.000 1.385 279 I CB -0.296 37.698 38.000 -0.010 0.000 1.064 279 I HN 0.059 nan 8.210 nan 0.000 0.414 280 L N 0.536 121.856 121.223 0.162 0.000 2.079 280 L HA -0.224 4.117 4.340 0.003 0.000 0.210 280 L C 2.158 179.099 176.870 0.119 0.000 1.081 280 L CA 1.203 56.122 54.840 0.132 0.000 0.752 280 L CB -0.870 41.242 42.059 0.089 0.000 0.896 280 L HN 0.335 nan 8.230 nan 0.000 0.433 281 N N 0.058 118.829 118.700 0.119 0.000 2.364 281 N HA -0.124 4.618 4.740 0.003 0.000 0.183 281 N C 1.517 177.116 175.510 0.149 0.000 1.022 281 N CA 1.592 54.710 53.050 0.115 0.000 0.883 281 N CB -0.102 38.444 38.487 0.099 0.000 0.965 281 N HN 0.414 nan 8.380 nan 0.000 0.438 282 V N -2.804 117.230 119.914 0.200 0.000 3.578 282 V HA 0.264 4.386 4.120 0.003 0.000 0.290 282 V C 1.713 177.991 176.094 0.306 0.000 1.376 282 V CA 0.074 62.512 62.300 0.230 0.000 1.083 282 V CB -0.447 31.535 31.823 0.265 0.000 0.911 282 V HN 0.039 nan 8.190 nan 0.000 0.433 283 L N 1.526 122.898 121.223 0.248 0.000 2.265 283 L HA 0.009 4.351 4.340 0.003 0.000 0.215 283 L C 2.516 179.564 176.870 0.297 0.000 1.117 283 L CA 1.637 56.640 54.840 0.271 0.000 0.782 283 L CB -0.626 41.502 42.059 0.115 0.000 0.914 283 L HN 0.564 nan 8.230 nan 0.000 0.441 284 G N -0.664 108.256 108.800 0.200 0.000 2.509 284 G HA2 -0.223 3.739 3.960 0.003 0.000 0.218 284 G HA3 -0.223 3.739 3.960 0.003 0.000 0.218 284 G C 1.480 176.463 174.900 0.139 0.000 1.124 284 G CA 0.206 45.395 45.100 0.148 0.000 0.776 284 G HN 0.318 nan 8.290 nan 0.000 0.547 285 M N -0.504 119.186 119.600 0.149 0.000 2.558 285 M HA 0.296 4.778 4.480 0.003 0.000 0.255 285 M C -0.234 176.002 176.300 -0.106 0.000 1.113 285 M CA 0.178 55.474 55.300 -0.006 0.000 1.097 285 M CB 0.289 32.824 32.600 -0.107 0.000 1.426 285 M HN 0.017 nan 8.290 nan 0.000 0.488 286 F N -1.770 118.218 119.950 0.064 0.000 2.397 286 F HA 0.160 4.689 4.527 0.003 0.000 0.331 286 F C 0.903 176.789 175.800 0.144 0.000 1.090 286 F CA -0.802 57.248 58.000 0.084 0.000 1.065 286 F CB 0.525 39.536 39.000 0.018 0.000 1.184 286 F HN -0.120 nan 8.300 nan 0.000 0.499 287 Y N 0.684 121.139 120.300 0.259 0.000 2.314 287 Y HA 0.140 4.692 4.550 0.003 0.000 0.294 287 Y C 0.991 177.060 175.900 0.283 0.000 1.119 287 Y CA 0.971 59.229 58.100 0.262 0.000 1.179 287 Y CB 0.257 38.890 38.460 0.289 0.000 1.025 287 Y HN 0.469 nan 8.280 nan 0.000 0.541 288 S N -0.746 115.226 115.700 0.453 0.000 2.618 288 S HA 0.705 5.177 4.470 0.003 0.000 0.277 288 S C -1.955 172.580 174.600 -0.110 0.000 1.138 288 S CA -0.409 57.959 58.200 0.280 0.000 0.844 288 S CB 1.341 64.821 63.200 0.466 0.000 1.127 288 S HN 0.067 nan 8.310 nan 0.000 0.474 289 V N 1.703 121.520 119.914 -0.162 0.000 2.851 289 V HA 0.866 4.987 4.120 0.003 0.000 0.307 289 V C -0.153 175.849 176.094 -0.153 0.000 1.129 289 V CA 0.256 62.316 62.300 -0.401 0.000 0.932 289 V CB 1.631 33.343 31.823 -0.186 0.000 1.024 289 V HN 1.174 nan 8.190 nan 0.000 0.426 290 G N 5.500 114.199 108.800 -0.169 0.000 2.452 290 G HA2 0.801 4.763 3.960 0.003 0.000 0.324 290 G HA3 0.801 4.763 3.960 0.003 0.000 0.324 290 G C -1.608 173.314 174.900 0.038 0.000 1.214 290 G CA -0.484 44.686 45.100 0.115 0.000 0.947 290 G HN 1.283 nan 8.290 nan 0.000 0.478 291 L N -0.747 120.438 121.223 -0.064 0.000 2.775 291 L HA 0.656 4.997 4.340 0.003 0.000 0.263 291 L C -0.738 175.777 176.870 -0.591 0.000 1.017 291 L CA -1.558 53.179 54.840 -0.173 0.000 0.891 291 L CB 1.026 43.010 42.059 -0.125 0.000 1.482 291 L HN 0.603 nan 8.230 nan 0.000 0.410 292 N N -0.622 117.739 118.700 -0.566 0.000 2.725 292 N HA 0.373 5.115 4.740 0.003 0.000 0.312 292 N C 0.640 176.011 175.510 -0.232 0.000 1.295 292 N CA -0.043 52.553 53.050 -0.758 0.000 0.914 292 N CB 0.138 38.313 38.487 -0.520 0.000 1.177 292 N HN 0.788 nan 8.380 nan 0.000 0.601 293 E N -0.193 119.946 120.200 -0.103 0.000 2.106 293 E HA -0.098 4.254 4.350 0.003 0.000 0.192 293 E C 1.477 178.169 176.600 0.154 0.000 0.984 293 E CA 1.233 57.771 56.400 0.231 0.000 0.806 293 E CB -0.967 28.878 29.700 0.243 0.000 0.750 293 E HN 0.345 nan 8.360 nan 0.000 0.458 294 V N 1.749 121.747 119.914 0.139 0.000 2.358 294 V HA -0.234 3.888 4.120 0.003 0.000 0.246 294 V C 2.354 178.555 176.094 0.177 0.000 1.047 294 V CA 2.281 64.717 62.300 0.226 0.000 1.035 294 V CB -0.615 31.409 31.823 0.335 0.000 0.658 294 V HN 0.233 nan 8.190 nan 0.000 0.452 295 E N -0.099 120.164 120.200 0.104 0.000 2.072 295 E HA -0.210 4.141 4.350 0.003 0.000 0.191 295 E C 2.085 178.590 176.600 -0.158 0.000 0.985 295 E CA 1.138 57.536 56.400 -0.003 0.000 0.801 295 E CB -0.237 29.468 29.700 0.007 0.000 0.750 295 E HN 0.381 nan 8.360 nan 0.000 0.452 296 L N 0.832 122.000 121.223 -0.092 0.000 2.141 296 L HA -0.061 4.281 4.340 0.003 0.000 0.209 296 L C 2.107 178.930 176.870 -0.079 0.000 1.094 296 L CA 1.719 56.491 54.840 -0.114 0.000 0.763 296 L CB -0.578 41.487 42.059 0.010 0.000 0.908 296 L HN 0.057 nan 8.230 nan 0.000 0.437 297 A N -0.981 121.839 122.820 -0.001 0.000 1.898 297 A HA -0.199 4.123 4.320 0.003 0.000 0.216 297 A C 2.483 180.065 177.584 -0.004 0.000 1.181 297 A CA 1.853 53.903 52.037 0.022 0.000 0.620 297 A CB -1.057 17.997 19.000 0.089 0.000 0.819 297 A HN 0.632 nan 8.150 nan 0.000 0.442 298 S N -0.136 115.551 115.700 -0.022 0.000 2.423 298 S HA -0.079 4.393 4.470 0.003 0.000 0.231 298 S C 1.818 176.363 174.600 -0.092 0.000 1.014 298 S CA 1.354 59.519 58.200 -0.058 0.000 0.965 298 S CB -0.656 62.474 63.200 -0.116 0.000 0.785 298 S HN 0.487 nan 8.310 nan 0.000 0.495 299 I N 0.708 121.189 120.570 -0.150 0.000 2.333 299 I HA -0.074 4.098 4.170 0.003 0.000 0.246 299 I C 2.587 178.646 176.117 -0.097 0.000 1.106 299 I CA 0.903 62.105 61.300 -0.164 0.000 1.411 299 I CB -0.310 37.517 38.000 -0.289 0.000 1.082 299 I HN 0.272 nan 8.210 nan 0.000 0.420 300 M N 0.249 119.800 119.600 -0.081 0.000 2.159 300 M HA -0.228 4.254 4.480 0.003 0.000 0.263 300 M C 2.186 178.467 176.300 -0.031 0.000 1.063 300 M CA 1.576 56.846 55.300 -0.051 0.000 1.110 300 M CB -1.209 31.368 32.600 -0.038 0.000 1.374 300 M HN 0.298 nan 8.290 nan 0.000 0.411 301 E N 1.019 121.204 120.200 -0.025 0.000 2.070 301 E HA -0.215 4.137 4.350 0.003 0.000 0.197 301 E C 1.810 178.399 176.600 -0.018 0.000 1.004 301 E CA 1.673 58.066 56.400 -0.012 0.000 0.805 301 E CB -0.177 29.520 29.700 -0.005 0.000 0.744 301 E HN 0.682 nan 8.360 nan 0.000 0.451 302 I N -1.798 118.754 120.570 -0.030 0.000 3.428 302 I HA -0.004 4.168 4.170 0.003 0.000 0.286 302 I C 1.604 177.707 176.117 -0.023 0.000 1.287 302 I CA 0.417 61.700 61.300 -0.028 0.000 1.396 302 I CB -0.003 37.977 38.000 -0.033 0.000 1.062 302 I HN 0.025 nan 8.210 nan 0.000 0.471 303 L N 1.640 122.848 121.223 -0.025 0.000 2.607 303 L HA 0.388 4.730 4.340 0.003 0.000 0.228 303 L C 1.594 178.455 176.870 -0.014 0.000 1.123 303 L CA 0.648 55.475 54.840 -0.021 0.000 0.890 303 L CB -0.010 42.032 42.059 -0.028 0.000 1.103 303 L HN 0.608 nan 8.230 nan 0.000 0.468 304 G N 0.060 108.853 108.800 -0.012 0.000 2.176 304 G HA2 -0.228 3.734 3.960 0.003 0.000 0.253 304 G HA3 -0.228 3.734 3.960 0.003 0.000 0.253 304 G C 0.218 175.116 174.900 -0.004 0.000 0.979 304 G CA -0.229 44.868 45.100 -0.006 0.000 0.641 304 G HN 0.333 nan 8.290 nan 0.000 0.530 305 E N 1.035 121.230 120.200 -0.008 0.000 1.892 305 E HA 0.178 4.530 4.350 0.003 0.000 0.271 305 E C 1.694 178.294 176.600 0.000 0.000 1.146 305 E CA 0.393 56.789 56.400 -0.006 0.000 1.096 305 E CB 0.368 30.059 29.700 -0.015 0.000 1.155 305 E HN 0.864 nan 8.360 nan 0.000 0.458 306 K N 1.454 121.858 120.400 0.006 0.000 2.057 306 K HA -0.150 4.172 4.320 0.003 0.000 0.207 306 K C 1.413 178.024 176.600 0.018 0.000 1.049 306 K CA 0.913 57.209 56.287 0.014 0.000 0.931 306 K CB 0.128 32.637 32.500 0.016 0.000 0.714 306 K HN -0.005 nan 8.250 nan 0.000 0.440 307 K N 0.990 121.398 120.400 0.013 0.000 2.002 307 K HA -0.063 4.258 4.320 0.003 0.000 0.209 307 K C 2.280 178.889 176.600 0.014 0.000 1.048 307 K CA 1.766 58.062 56.287 0.015 0.000 0.930 307 K CB -0.318 32.189 32.500 0.011 0.000 0.714 307 K HN 0.145 nan 8.250 nan 0.000 0.438 308 L N 0.622 121.848 121.223 0.006 0.000 2.042 308 L HA -0.224 4.117 4.340 0.003 0.000 0.210 308 L C 2.635 179.510 176.870 0.009 0.000 1.076 308 L CA 1.175 56.015 54.840 -0.000 0.000 0.749 308 L CB -0.694 41.356 42.059 -0.015 0.000 0.893 308 L HN 0.254 nan 8.230 nan 0.000 0.432 309 A N -0.113 122.715 122.820 0.014 0.000 1.883 309 A HA -0.203 4.119 4.320 0.003 0.000 0.217 309 A C 2.336 179.951 177.584 0.051 0.000 1.186 309 A CA 1.556 53.611 52.037 0.030 0.000 0.624 309 A CB -0.308 18.711 19.000 0.032 0.000 0.822 309 A HN 0.204 nan 8.150 nan 0.000 0.444 310 K N 0.120 120.547 120.400 0.046 0.000 2.057 310 K HA -0.122 4.200 4.320 0.003 0.000 0.207 310 K C 1.793 178.423 176.600 0.051 0.000 1.049 310 K CA 1.592 57.911 56.287 0.053 0.000 0.931 310 K CB -0.503 32.025 32.500 0.045 0.000 0.714 310 K HN 0.726 nan 8.250 nan 0.000 0.440 311 E N 0.738 120.961 120.200 0.039 0.000 2.106 311 E HA -0.090 4.262 4.350 0.003 0.000 0.192 311 E C 1.926 178.553 176.600 0.044 0.000 0.984 311 E CA 0.617 57.037 56.400 0.034 0.000 0.806 311 E CB -0.107 29.605 29.700 0.021 0.000 0.750 311 E HN 0.216 nan 8.360 nan 0.000 0.458 312 L N 0.569 121.823 121.223 0.051 0.000 2.551 312 L HA -0.058 4.284 4.340 0.003 0.000 0.228 312 L C 1.769 178.701 176.870 0.104 0.000 1.153 312 L CA 0.458 55.345 54.840 0.079 0.000 0.851 312 L CB -0.048 42.052 42.059 0.069 0.000 0.959 312 L HN 0.138 nan 8.230 nan 0.000 0.451 313 L N -0.914 120.362 121.223 0.089 0.000 2.808 313 L HA 0.322 4.664 4.340 0.003 0.000 0.246 313 L C 1.230 178.138 176.870 0.064 0.000 1.153 313 L CA -0.461 54.435 54.840 0.092 0.000 0.956 313 L CB 0.177 42.302 42.059 0.109 0.000 1.270 313 L HN 0.097 nan 8.230 nan 0.000 0.528 314 A N -0.307 122.548 122.820 0.058 0.000 2.251 314 A HA 0.238 4.559 4.320 0.003 0.000 0.278 314 A C 0.242 177.861 177.584 0.059 0.000 1.206 314 A CA -0.390 51.686 52.037 0.065 0.000 0.822 314 A CB 0.009 19.029 19.000 0.034 0.000 1.187 314 A HN 0.433 nan 8.150 nan 0.000 0.504 315 H N 0.040 119.141 119.070 0.053 0.000 2.836 315 H HA 0.145 4.702 4.556 0.002 0.000 0.368 315 H C -1.160 174.227 175.328 0.100 0.000 1.164 315 H CA -0.081 56.002 56.048 0.058 0.000 1.425 315 H CB 0.029 29.821 29.762 0.049 0.000 1.414 315 H HN 0.498 nan 8.280 nan 0.000 0.614 316 D N 3.021 123.496 120.400 0.125 0.000 2.382 316 D HA 0.147 4.789 4.640 0.003 0.000 0.245 316 D C -1.809 174.589 176.300 0.164 0.000 1.120 316 D CA -0.985 53.104 54.000 0.148 0.000 0.890 316 D CB 0.769 41.699 40.800 0.215 0.000 1.201 316 D HN 0.497 nan 8.370 nan 0.000 0.433 317 P HA 0.111 nan 4.420 nan 0.000 0.296 317 P C -0.138 177.271 177.300 0.183 0.000 1.306 317 P CA -0.645 62.618 63.100 0.271 0.000 0.818 317 P CB 1.187 33.121 31.700 0.391 0.000 0.969 318 V N 0.390 120.438 119.914 0.224 0.000 3.032 318 V HA 0.063 4.185 4.120 0.003 0.000 0.307 318 V C 0.644 176.854 176.094 0.193 0.000 1.097 318 V CA -0.328 62.061 62.300 0.147 0.000 1.191 318 V CB 0.011 31.942 31.823 0.179 0.000 0.964 318 V HN 0.596 nan 8.190 nan 0.000 0.494 319 D N 5.869 126.315 120.400 0.077 0.000 2.472 319 D HA 0.044 4.686 4.640 0.003 0.000 0.248 319 D C -1.256 175.091 176.300 0.078 0.000 1.174 319 D CA -0.822 53.206 54.000 0.048 0.000 0.883 319 D CB 1.715 42.521 40.800 0.011 0.000 1.149 319 D HN 0.579 nan 8.370 nan 0.000 0.488 320 P HA -0.128 nan 4.420 nan 0.000 0.221 320 P C 1.662 179.001 177.300 0.065 0.000 1.150 320 P CA 0.359 63.493 63.100 0.056 0.000 0.800 320 P CB 0.456 32.074 31.700 -0.136 0.000 0.787 321 I N 0.630 121.226 120.570 0.042 0.000 2.286 321 I HA -0.101 4.071 4.170 0.003 0.000 0.245 321 I C 2.636 178.787 176.117 0.057 0.000 1.104 321 I CA 1.030 62.380 61.300 0.083 0.000 1.397 321 I CB -2.054 35.938 38.000 -0.013 0.000 1.072 321 I HN -0.074 nan 8.210 nan 0.000 0.417 322 A N 0.820 123.647 122.820 0.012 0.000 1.902 322 A HA -0.139 4.183 4.320 0.003 0.000 0.217 322 A C 2.572 180.121 177.584 -0.057 0.000 1.181 322 A CA 1.852 53.883 52.037 -0.011 0.000 0.623 322 A CB -0.972 18.023 19.000 -0.007 0.000 0.818 322 A HN 0.236 nan 8.150 nan 0.000 0.443 323 V N -0.328 119.525 119.914 -0.102 0.000 2.295 323 V HA -0.230 3.892 4.120 0.003 0.000 0.246 323 V C 2.753 178.713 176.094 -0.224 0.000 1.049 323 V CA 2.494 64.627 62.300 -0.279 0.000 1.024 323 V CB -1.281 30.213 31.823 -0.548 0.000 0.648 323 V HN 0.609 nan 8.190 nan 0.000 0.447 324 T N -0.274 114.215 114.554 -0.108 0.000 2.746 324 T HA -0.208 4.144 4.350 0.003 0.000 0.267 324 T C 1.772 176.410 174.700 -0.103 0.000 1.039 324 T CA 1.716 63.752 62.100 -0.107 0.000 1.142 324 T CB -0.264 68.570 68.868 -0.057 0.000 0.866 324 T HN 0.618 nan 8.240 nan 0.000 0.444 325 E N 1.080 121.264 120.200 -0.028 0.000 2.106 325 E HA -0.026 4.326 4.350 0.003 0.000 0.192 325 E C 2.572 179.129 176.600 -0.071 0.000 0.984 325 E CA 0.889 57.275 56.400 -0.024 0.000 0.806 325 E CB -0.203 29.505 29.700 0.014 0.000 0.750 325 E HN 0.492 nan 8.360 nan 0.000 0.458 326 A N 1.238 124.002 122.820 -0.093 0.000 1.898 326 A HA -0.164 4.158 4.320 0.003 0.000 0.216 326 A C 2.170 179.673 177.584 -0.134 0.000 1.181 326 A CA 1.244 53.218 52.037 -0.106 0.000 0.620 326 A CB -0.408 18.520 19.000 -0.120 0.000 0.819 326 A HN 0.120 nan 8.150 nan 0.000 0.442 327 M N -0.711 118.789 119.600 -0.167 0.000 2.159 327 M HA -0.079 4.403 4.480 0.003 0.000 0.263 327 M C 2.086 178.247 176.300 -0.231 0.000 1.063 327 M CA 1.226 56.415 55.300 -0.185 0.000 1.110 327 M CB -0.478 32.008 32.600 -0.189 0.000 1.374 327 M HN 0.363 nan 8.290 nan 0.000 0.411 328 L N -0.076 121.003 121.223 -0.241 0.000 2.046 328 L HA -0.232 4.110 4.340 0.003 0.000 0.208 328 L C 2.614 179.386 176.870 -0.163 0.000 1.077 328 L CA 1.031 55.703 54.840 -0.280 0.000 0.747 328 L CB -0.624 41.327 42.059 -0.180 0.000 0.896 328 L HN 0.206 nan 8.230 nan 0.000 0.432 329 K N -0.178 120.158 120.400 -0.106 0.000 2.057 329 K HA -0.168 4.154 4.320 0.003 0.000 0.207 329 K C 2.043 178.604 176.600 -0.065 0.000 1.049 329 K CA 1.186 57.435 56.287 -0.063 0.000 0.931 329 K CB -0.690 31.779 32.500 -0.053 0.000 0.714 329 K HN 0.148 nan 8.250 nan 0.000 0.440 330 L N 1.172 122.339 121.223 -0.094 0.000 2.046 330 L HA -0.076 4.266 4.340 0.003 0.000 0.208 330 L C 2.188 179.021 176.870 -0.062 0.000 1.077 330 L CA 1.940 56.730 54.840 -0.083 0.000 0.747 330 L CB -0.852 41.139 42.059 -0.113 0.000 0.896 330 L HN 0.145 nan 8.230 nan 0.000 0.432 331 A N -0.574 122.184 122.820 -0.103 0.000 1.873 331 A HA -0.217 4.104 4.320 0.003 0.000 0.215 331 A C 2.327 179.935 177.584 0.041 0.000 1.186 331 A CA 1.908 53.909 52.037 -0.061 0.000 0.616 331 A CB -0.503 18.350 19.000 -0.245 0.000 0.823 331 A HN 0.501 nan 8.150 nan 0.000 0.442 332 K N -0.434 119.990 120.400 0.039 0.000 2.057 332 K HA -0.183 4.139 4.320 0.003 0.000 0.207 332 K C 2.181 178.813 176.600 0.054 0.000 1.049 332 K CA 1.683 58.020 56.287 0.084 0.000 0.931 332 K CB -0.110 32.432 32.500 0.070 0.000 0.714 332 K HN 0.389 nan 8.250 nan 0.000 0.440 333 K N 0.856 121.273 120.400 0.028 0.000 2.025 333 K HA -0.117 4.205 4.320 0.003 0.000 0.207 333 K C 2.010 178.634 176.600 0.039 0.000 1.049 333 K CA 2.203 58.505 56.287 0.026 0.000 0.933 333 K CB -0.330 32.175 32.500 0.009 0.000 0.714 333 K HN 0.256 nan 8.250 nan 0.000 0.438 334 T N -4.700 109.880 114.554 0.043 0.000 3.039 334 T HA 0.244 4.596 4.350 0.003 0.000 0.250 334 T C 1.454 176.199 174.700 0.075 0.000 1.052 334 T CA 0.515 62.652 62.100 0.062 0.000 1.125 334 T CB 0.056 68.962 68.868 0.063 0.000 0.908 334 T HN 0.385 nan 8.240 nan 0.000 0.473 335 G N 0.953 109.799 108.800 0.077 0.000 2.141 335 G HA2 -0.200 3.761 3.960 0.003 0.000 0.242 335 G HA3 -0.200 3.761 3.960 0.003 0.000 0.242 335 G C 0.164 175.116 174.900 0.087 0.000 0.982 335 G CA 0.042 45.194 45.100 0.086 0.000 0.662 335 G HN 0.952 nan 8.290 nan 0.000 0.527 336 V N 0.490 120.455 119.914 0.084 0.000 2.740 336 V HA 0.406 4.528 4.120 0.003 0.000 0.303 336 V C 1.591 177.722 176.094 0.061 0.000 1.054 336 V CA 1.252 63.603 62.300 0.085 0.000 1.106 336 V CB 0.922 32.789 31.823 0.074 0.000 0.957 336 V HN 0.399 nan 8.190 nan 0.000 0.486 337 K N 4.711 125.116 120.400 0.008 0.000 2.243 337 K HA 0.136 4.458 4.320 0.003 0.000 0.201 337 K C 0.824 177.436 176.600 0.021 0.000 1.051 337 K CA 0.519 56.783 56.287 -0.037 0.000 0.970 337 K CB 0.251 32.555 32.500 -0.326 0.000 0.755 337 K HN 0.622 nan 8.250 nan 0.000 0.465 338 R N 1.046 121.599 120.500 0.087 0.000 2.574 338 R HA 0.371 4.712 4.340 0.003 0.000 0.288 338 R C -1.668 174.723 176.300 0.152 0.000 1.004 338 R CA -0.386 55.809 56.100 0.159 0.000 0.895 338 R CB 1.144 31.693 30.300 0.414 0.000 1.191 338 R HN -0.055 nan 8.270 nan 0.000 0.444 339 I N 4.127 124.764 120.570 0.110 0.000 2.410 339 I HA 0.246 4.417 4.170 0.003 0.000 0.286 339 I C -0.600 175.651 176.117 0.223 0.000 1.009 339 I CA -0.682 60.688 61.300 0.116 0.000 1.111 339 I CB 1.779 39.792 38.000 0.022 0.000 1.262 339 I HN 0.607 nan 8.210 nan 0.000 0.443 340 H N 7.180 126.344 119.070 0.157 0.000 2.623 340 H HA 0.338 4.896 4.556 0.002 0.000 0.299 340 H C -1.525 173.907 175.328 0.173 0.000 1.052 340 H CA -0.758 55.398 56.048 0.179 0.000 1.231 340 H CB 1.021 30.897 29.762 0.189 0.000 1.389 340 H HN 0.538 nan 8.280 nan 0.000 0.469 341 F N 7.839 127.930 119.950 0.234 0.000 2.404 341 F HA 0.264 4.793 4.527 0.004 0.000 0.339 341 F C -0.770 175.039 175.800 0.015 0.000 1.105 341 F CA -0.458 57.546 58.000 0.007 0.000 1.087 341 F CB 0.589 39.599 39.000 0.017 0.000 1.143 341 F HN 0.597 nan 8.300 nan 0.000 0.491 342 H N 2.817 121.284 119.070 -1.006 0.000 2.717 342 H HA 0.620 5.179 4.556 0.004 0.000 0.366 342 H C -1.423 173.317 175.328 -0.981 0.000 1.132 342 H CA -0.851 54.706 56.048 -0.818 0.000 1.180 342 H CB 1.784 31.045 29.762 -0.835 0.000 1.678 342 H HN 0.709 nan 8.280 nan 0.000 0.537 343 T N 0.759 115.035 114.554 -0.462 0.000 2.671 343 T HA 0.200 4.552 4.350 0.003 0.000 0.300 343 T C -1.682 173.019 174.700 0.002 0.000 1.238 343 T CA -0.654 61.264 62.100 -0.303 0.000 1.020 343 T CB 1.214 69.878 68.868 -0.339 0.000 1.503 343 T HN 0.527 nan 8.240 nan 0.000 0.497 344 Y N 1.174 121.454 120.300 -0.033 0.000 2.613 344 Y HA 0.459 5.011 4.550 0.003 0.000 0.354 344 Y C 1.146 177.092 175.900 0.077 0.000 1.063 344 Y CA 1.425 59.546 58.100 0.036 0.000 1.384 344 Y CB -0.271 38.224 38.460 0.058 0.000 1.199 344 Y HN 0.916 nan 8.280 nan 0.000 0.517 345 G N 3.719 112.438 108.800 -0.135 0.000 2.480 345 G HA2 -0.193 3.769 3.960 0.003 0.000 0.193 345 G HA3 -0.193 3.769 3.960 0.003 0.000 0.193 345 G C -0.697 174.261 174.900 0.096 0.000 1.004 345 G CA -0.003 45.093 45.100 -0.008 0.000 0.696 345 G HN 0.932 nan 8.290 nan 0.000 0.478 346 Y N -1.086 119.160 120.300 -0.089 0.000 2.702 346 Y HA 0.766 5.318 4.550 0.002 0.000 0.336 346 Y C -1.749 174.189 175.900 0.064 0.000 1.203 346 Y CA -2.614 55.369 58.100 -0.196 0.000 1.072 346 Y CB 0.372 38.837 38.460 0.008 0.000 1.327 346 Y HN 0.233 nan 8.280 nan 0.000 0.456 347 Y N 1.650 121.960 120.300 0.016 0.000 2.562 347 Y HA 0.850 5.401 4.550 0.002 0.000 0.343 347 Y C -0.690 175.397 175.900 0.311 0.000 1.025 347 Y CA -2.363 55.809 58.100 0.120 0.000 1.082 347 Y CB 2.022 40.586 38.460 0.172 0.000 1.264 347 Y HN 0.740 nan 8.280 nan 0.000 0.478 348 L N 1.336 122.937 121.223 0.628 0.000 2.393 348 L HA 0.924 5.266 4.340 0.003 0.000 0.260 348 L C -0.939 176.154 176.870 0.372 0.000 1.002 348 L CA -1.250 53.884 54.840 0.489 0.000 0.818 348 L CB 2.426 44.770 42.059 0.474 0.000 1.369 348 L HN 0.741 nan 8.230 nan 0.000 0.412 349 A N 2.760 125.711 122.820 0.219 0.000 2.414 349 A HA 0.679 5.000 4.320 0.003 0.000 0.286 349 A C -1.657 175.959 177.584 0.053 0.000 1.073 349 A CA -0.346 51.771 52.037 0.133 0.000 0.727 349 A CB 1.517 20.547 19.000 0.050 0.000 1.215 349 A HN 0.510 nan 8.150 nan 0.000 0.430 350 L N 3.358 124.587 121.223 0.010 0.000 2.287 350 L HA 0.804 5.145 4.340 0.003 0.000 0.287 350 L C 0.212 177.028 176.870 -0.089 0.000 1.022 350 L CA 0.470 55.262 54.840 -0.080 0.000 0.814 350 L CB 1.644 43.590 42.059 -0.188 0.000 1.217 350 L HN 0.812 nan 8.230 nan 0.000 0.420 351 T N -0.127 114.356 114.554 -0.118 0.000 2.900 351 T HA 0.373 4.725 4.350 0.003 0.000 0.295 351 T C 0.482 175.104 174.700 -0.129 0.000 1.044 351 T CA -0.266 61.654 62.100 -0.299 0.000 0.995 351 T CB 1.484 69.837 68.868 -0.858 0.000 1.072 351 T HN 0.720 nan 8.240 nan 0.000 0.473 352 E N 0.610 120.755 120.200 -0.091 0.000 2.482 352 E HA 0.067 4.419 4.350 0.003 0.000 0.196 352 E C -0.086 176.512 176.600 -0.004 0.000 1.047 352 E CA -0.036 56.364 56.400 -0.000 0.000 0.869 352 E CB -0.422 29.305 29.700 0.046 0.000 0.836 352 E HN 0.792 nan 8.360 nan 0.000 0.520 353 Y N 0.025 120.380 120.300 0.091 0.000 2.650 353 Y HA 0.667 5.218 4.550 0.002 0.000 0.331 353 Y C -0.203 175.770 175.900 0.122 0.000 1.082 353 Y CA -1.684 56.478 58.100 0.103 0.000 1.171 353 Y CB 1.046 39.595 38.460 0.148 0.000 1.326 353 Y HN -0.362 nan 8.280 nan 0.000 0.513 354 K N 0.240 120.841 120.400 0.335 0.000 2.295 354 K HA 0.836 5.158 4.320 0.003 0.000 0.239 354 K C -0.995 175.833 176.600 0.380 0.000 0.991 354 K CA -1.034 55.398 56.287 0.243 0.000 0.845 354 K CB 2.036 34.631 32.500 0.158 0.000 1.197 354 K HN 1.155 nan 8.250 nan 0.000 0.441 355 G N 0.744 109.718 108.800 0.290 0.000 2.249 355 G HA2 -0.046 3.916 3.960 0.003 0.000 0.252 355 G HA3 -0.046 3.916 3.960 0.003 0.000 0.252 355 G C -0.303 174.773 174.900 0.294 0.000 1.697 355 G CA -0.767 44.580 45.100 0.412 0.000 0.916 355 G HN 0.624 nan 8.290 nan 0.000 0.725 356 E N 0.709 121.064 120.200 0.259 0.000 2.338 356 E HA -0.160 4.192 4.350 0.003 0.000 0.197 356 E C 1.996 178.702 176.600 0.176 0.000 1.007 356 E CA 1.051 57.544 56.400 0.154 0.000 0.849 356 E CB -0.047 29.703 29.700 0.082 0.000 0.774 356 E HN 0.766 nan 8.360 nan 0.000 0.506 357 H N -0.154 118.987 119.070 0.118 0.000 2.489 357 H HA -0.032 4.525 4.556 0.003 0.000 0.293 357 H C 1.924 177.447 175.328 0.326 0.000 1.066 357 H CA 0.789 56.964 56.048 0.211 0.000 1.305 357 H CB -0.688 29.234 29.762 0.266 0.000 1.386 357 H HN 0.009 nan 8.280 nan 0.000 0.551 358 V N 1.620 121.406 119.914 -0.214 0.000 2.307 358 V HA -0.206 3.916 4.120 0.003 0.000 0.245 358 V C 3.051 179.180 176.094 0.059 0.000 1.045 358 V CA 2.034 64.281 62.300 -0.089 0.000 1.024 358 V CB -0.648 31.124 31.823 -0.085 0.000 0.651 358 V HN 0.361 nan 8.190 nan 0.000 0.449 359 R N 0.120 120.670 120.500 0.084 0.000 2.081 359 R HA -0.183 4.159 4.340 0.003 0.000 0.235 359 R C 1.983 178.366 176.300 0.139 0.000 1.131 359 R CA 2.022 58.193 56.100 0.118 0.000 0.960 359 R CB -0.396 29.989 30.300 0.142 0.000 0.856 359 R HN 0.498 nan 8.270 nan 0.000 0.436 360 D N 0.416 120.917 120.400 0.168 0.000 2.178 360 D HA -0.114 4.527 4.640 0.003 0.000 0.201 360 D C 1.672 178.217 176.300 0.409 0.000 0.980 360 D CA 1.397 55.520 54.000 0.204 0.000 0.842 360 D CB -0.169 40.659 40.800 0.046 0.000 0.948 360 D HN 0.388 nan 8.370 nan 0.000 0.472 361 A N 0.557 123.663 122.820 0.477 0.000 1.969 361 A HA -0.066 4.256 4.320 0.003 0.000 0.218 361 A C 2.345 180.093 177.584 0.274 0.000 1.169 361 A CA 0.621 52.885 52.037 0.378 0.000 0.635 361 A CB -0.583 18.532 19.000 0.192 0.000 0.810 361 A HN 0.187 nan 8.150 nan 0.000 0.445 362 L N -0.676 120.649 121.223 0.170 0.000 2.056 362 L HA -0.164 4.178 4.340 0.003 0.000 0.207 362 L C 2.512 179.503 176.870 0.200 0.000 1.078 362 L CA 0.993 55.923 54.840 0.151 0.000 0.749 362 L CB -0.578 41.538 42.059 0.095 0.000 0.901 362 L HN 0.377 nan 8.230 nan 0.000 0.433 363 L N -1.178 120.107 121.223 0.104 0.000 2.046 363 L HA -0.250 4.092 4.340 0.003 0.000 0.208 363 L C 2.607 179.626 176.870 0.248 0.000 1.077 363 L CA 1.173 55.992 54.840 -0.035 0.000 0.747 363 L CB -0.612 41.314 42.059 -0.222 0.000 0.896 363 L HN 0.193 nan 8.230 nan 0.000 0.432 364 F N 1.203 121.250 119.950 0.162 0.000 2.102 364 F HA -0.216 4.312 4.527 0.001 0.000 0.298 364 F C 2.410 178.318 175.800 0.179 0.000 1.105 364 F CA 1.190 59.293 58.000 0.171 0.000 1.239 364 F CB -0.519 38.563 39.000 0.137 0.000 0.991 364 F HN -0.012 nan 8.300 nan 0.000 0.474 365 A N 0.547 123.357 122.820 -0.015 0.000 1.933 365 A HA -0.012 4.310 4.320 0.003 0.000 0.218 365 A C 2.449 180.091 177.584 0.097 0.000 1.175 365 A CA 1.798 53.780 52.037 -0.091 0.000 0.628 365 A CB -1.573 17.481 19.000 0.089 0.000 0.814 365 A HN 0.543 nan 8.150 nan 0.000 0.444 366 A N -0.326 122.674 122.820 0.300 0.000 1.933 366 A HA -0.012 4.309 4.320 0.003 0.000 0.218 366 A C 2.148 179.815 177.584 0.138 0.000 1.175 366 A CA 1.424 53.623 52.037 0.270 0.000 0.628 366 A CB -0.522 18.572 19.000 0.156 0.000 0.814 366 A HN 0.476 nan 8.150 nan 0.000 0.444 367 L N -0.956 120.359 121.223 0.153 0.000 2.056 367 L HA -0.158 4.184 4.340 0.003 0.000 0.207 367 L C 3.095 179.966 176.870 0.002 0.000 1.078 367 L CA 0.969 55.856 54.840 0.079 0.000 0.749 367 L CB -0.520 41.636 42.059 0.162 0.000 0.901 367 L HN 0.437 nan 8.230 nan 0.000 0.433 368 A N 0.073 122.842 122.820 -0.085 0.000 1.902 368 A HA -0.163 4.158 4.320 0.003 0.000 0.217 368 A C 2.534 180.087 177.584 -0.051 0.000 1.181 368 A CA 1.668 53.645 52.037 -0.099 0.000 0.623 368 A CB -0.656 18.207 19.000 -0.227 0.000 0.818 368 A HN 0.396 nan 8.150 nan 0.000 0.443 369 A N -0.046 122.755 122.820 -0.031 0.000 1.902 369 A HA 0.128 4.450 4.320 0.003 0.000 0.217 369 A C 2.521 180.095 177.584 -0.017 0.000 1.181 369 A CA 2.207 54.234 52.037 -0.015 0.000 0.623 369 A CB -1.062 17.972 19.000 0.057 0.000 0.818 369 A HN 1.061 nan 8.150 nan 0.000 0.443 370 A N -0.116 122.694 122.820 -0.017 0.000 1.877 370 A HA 0.131 4.453 4.320 0.003 0.000 0.216 370 A C 2.541 180.111 177.584 -0.024 0.000 1.186 370 A CA 2.281 54.298 52.037 -0.033 0.000 0.620 370 A CB -1.132 17.835 19.000 -0.055 0.000 0.822 370 A HN 1.113 nan 8.150 nan 0.000 0.443 371 A N -0.074 122.736 122.820 -0.015 0.000 1.908 371 A HA -0.201 4.121 4.320 0.003 0.000 0.218 371 A C 2.084 179.660 177.584 -0.013 0.000 1.181 371 A CA 2.497 54.531 52.037 -0.006 0.000 0.627 371 A CB -0.452 18.555 19.000 0.011 0.000 0.818 371 A HN 0.497 nan 8.150 nan 0.000 0.445 372 K N 0.218 120.605 120.400 -0.022 0.000 2.097 372 K HA 0.023 4.345 4.320 0.003 0.000 0.206 372 K C 1.905 178.490 176.600 -0.025 0.000 1.049 372 K CA 1.669 57.937 56.287 -0.032 0.000 0.933 372 K CB -0.543 31.927 32.500 -0.050 0.000 0.717 372 K HN 0.317 nan 8.250 nan 0.000 0.442 373 A N 0.391 123.199 122.820 -0.020 0.000 1.969 373 A HA -0.093 4.229 4.320 0.003 0.000 0.218 373 A C 2.146 179.724 177.584 -0.010 0.000 1.169 373 A CA 1.695 53.726 52.037 -0.011 0.000 0.635 373 A CB -0.445 18.552 19.000 -0.004 0.000 0.810 373 A HN 0.392 nan 8.150 nan 0.000 0.445 374 M N -1.108 118.484 119.600 -0.014 0.000 2.123 374 M HA -0.058 4.424 4.480 0.003 0.000 0.263 374 M C 1.635 177.926 176.300 -0.016 0.000 1.069 374 M CA 1.553 56.844 55.300 -0.014 0.000 1.133 374 M CB -0.180 32.412 32.600 -0.013 0.000 1.356 374 M HN 0.213 nan 8.290 nan 0.000 0.415 375 K N -0.571 119.821 120.400 -0.014 0.000 2.358 375 K HA 0.249 4.571 4.320 0.003 0.000 0.197 375 K C 1.120 177.713 176.600 -0.012 0.000 1.025 375 K CA 0.473 56.752 56.287 -0.013 0.000 1.104 375 K CB 0.686 33.180 32.500 -0.010 0.000 0.855 375 K HN 0.507 nan 8.250 nan 0.000 0.531 376 G N 2.627 111.419 108.800 -0.013 0.000 2.377 376 G HA2 -0.361 3.601 3.960 0.003 0.000 0.250 376 G HA3 -0.361 3.601 3.960 0.003 0.000 0.250 376 G C -0.115 174.767 174.900 -0.029 0.000 1.039 376 G CA 0.733 45.827 45.100 -0.009 0.000 0.625 376 G HN 0.585 nan 8.290 nan 0.000 0.526 377 N N -1.074 117.607 118.700 -0.030 0.000 2.367 377 N HA 0.622 5.364 4.740 0.003 0.000 0.278 377 N C -0.778 174.712 175.510 -0.032 0.000 1.117 377 N CA -1.216 51.808 53.050 -0.043 0.000 0.867 377 N CB 1.791 40.249 38.487 -0.047 0.000 1.649 377 N HN 0.190 nan 8.380 nan 0.000 0.479 378 I N 1.275 121.821 120.570 -0.040 0.000 2.396 378 I HA 0.179 4.351 4.170 0.003 0.000 0.292 378 I C 0.603 176.712 176.117 -0.012 0.000 0.999 378 I CA -0.395 60.894 61.300 -0.018 0.000 1.310 378 I CB 1.693 39.683 38.000 -0.016 0.000 1.404 378 I HN 0.748 nan 8.210 nan 0.000 0.496 379 T N 2.269 116.830 114.554 0.012 0.000 3.038 379 T HA 0.096 4.448 4.350 0.003 0.000 0.244 379 T C 0.385 175.111 174.700 0.043 0.000 1.016 379 T CA 0.272 62.382 62.100 0.018 0.000 1.098 379 T CB 0.271 69.148 68.868 0.016 0.000 0.954 379 T HN 0.792 nan 8.240 nan 0.000 0.469 380 S N -0.658 115.084 115.700 0.069 0.000 2.625 380 S HA 0.528 5.000 4.470 0.003 0.000 0.271 380 S C 0.435 175.124 174.600 0.149 0.000 1.161 380 S CA -0.816 57.445 58.200 0.103 0.000 0.820 380 S CB 0.792 64.037 63.200 0.075 0.000 1.137 380 S HN 0.056 nan 8.310 nan 0.000 0.470 381 L N 0.848 122.176 121.223 0.176 0.000 2.201 381 L HA -0.018 4.324 4.340 0.003 0.000 0.212 381 L C 2.599 179.550 176.870 0.135 0.000 1.105 381 L CA 1.090 56.044 54.840 0.190 0.000 0.775 381 L CB -0.375 41.771 42.059 0.145 0.000 0.913 381 L HN 0.738 nan 8.230 nan 0.000 0.440 382 E N 0.435 120.694 120.200 0.099 0.000 2.077 382 E HA -0.225 4.127 4.350 0.003 0.000 0.193 382 E C 1.992 178.635 176.600 0.071 0.000 0.989 382 E CA 1.132 57.577 56.400 0.075 0.000 0.800 382 E CB 0.010 29.744 29.700 0.056 0.000 0.746 382 E HN 0.542 nan 8.360 nan 0.000 0.452 383 E N 0.175 120.418 120.200 0.071 0.000 2.160 383 E HA -0.158 4.193 4.350 0.003 0.000 0.195 383 E C 2.197 178.834 176.600 0.063 0.000 0.991 383 E CA 0.727 57.161 56.400 0.056 0.000 0.810 383 E CB -0.106 29.623 29.700 0.048 0.000 0.742 383 E HN 0.302 nan 8.360 nan 0.000 0.466 384 I N 0.509 121.137 120.570 0.096 0.000 2.286 384 I HA -0.227 3.945 4.170 0.003 0.000 0.245 384 I C 2.715 178.896 176.117 0.106 0.000 1.104 384 I CA 0.830 62.194 61.300 0.106 0.000 1.397 384 I CB -0.243 37.859 38.000 0.170 0.000 1.072 384 I HN 0.020 nan 8.210 nan 0.000 0.417 385 R N 1.515 122.081 120.500 0.110 0.000 2.096 385 R HA -0.179 4.163 4.340 0.003 0.000 0.235 385 R C 1.997 178.333 176.300 0.061 0.000 1.127 385 R CA 1.544 57.702 56.100 0.096 0.000 0.968 385 R CB -0.092 30.258 30.300 0.084 0.000 0.861 385 R HN 0.411 nan 8.270 nan 0.000 0.440 386 E N 0.032 120.260 120.200 0.047 0.000 2.204 386 E HA -0.158 4.194 4.350 0.003 0.000 0.195 386 E C 1.725 178.331 176.600 0.009 0.000 0.990 386 E CA 0.935 57.350 56.400 0.026 0.000 0.821 386 E CB -0.075 29.639 29.700 0.023 0.000 0.750 386 E HN 0.451 nan 8.360 nan 0.000 0.477 387 A N 1.552 124.377 122.820 0.009 0.000 2.225 387 A HA -0.135 4.187 4.320 0.003 0.000 0.215 387 A C 2.306 179.853 177.584 -0.061 0.000 1.164 387 A CA 1.526 53.550 52.037 -0.022 0.000 0.710 387 A CB -0.911 18.080 19.000 -0.015 0.000 0.780 387 A HN 0.375 nan 8.150 nan 0.000 0.473 388 T N -1.597 112.932 114.554 -0.041 0.000 2.929 388 T HA -0.152 4.199 4.350 0.003 0.000 0.271 388 T C 1.832 176.477 174.700 -0.091 0.000 1.085 388 T CA 1.641 63.692 62.100 -0.082 0.000 1.125 388 T CB -0.744 68.119 68.868 -0.008 0.000 0.874 388 T HN 0.707 nan 8.240 nan 0.000 0.494 389 S N 0.651 116.318 115.700 -0.055 0.000 2.481 389 S HA 0.114 4.586 4.470 0.003 0.000 0.231 389 S C 0.755 175.318 174.600 -0.063 0.000 0.996 389 S CA -0.313 57.859 58.200 -0.045 0.000 0.942 389 S CB -0.734 62.452 63.200 -0.023 0.000 0.768 389 S HN 0.383 nan 8.310 nan 0.000 0.520 390 V N 4.512 124.372 119.914 -0.090 0.000 2.479 390 V HA 0.255 4.377 4.120 0.003 0.000 0.281 390 V C -2.202 173.813 176.094 -0.130 0.000 1.031 390 V CA -1.710 60.531 62.300 -0.097 0.000 1.038 390 V CB 0.234 31.992 31.823 -0.107 0.000 0.981 390 V HN 0.266 nan 8.190 nan 0.000 0.478 391 P HA 0.091 nan 4.420 nan 0.000 0.269 391 P C -0.296 176.936 177.300 -0.113 0.000 1.209 391 P CA -0.134 62.916 63.100 -0.083 0.000 0.776 391 P CB 0.429 32.104 31.700 -0.041 0.000 0.876 392 V N 3.826 123.679 119.914 -0.101 0.000 2.637 392 V HA 0.018 4.139 4.120 0.003 0.000 0.296 392 V C 1.100 177.153 176.094 -0.070 0.000 1.046 392 V CA -0.396 61.840 62.300 -0.108 0.000 1.066 392 V CB -0.182 31.611 31.823 -0.051 0.000 0.968 392 V HN 0.686 nan 8.190 nan 0.000 0.483 393 N N 4.762 123.409 118.700 -0.088 0.000 2.492 393 N HA 0.015 4.757 4.740 0.003 0.000 0.260 393 N C 0.578 176.085 175.510 -0.005 0.000 1.215 393 N CA -0.382 52.638 53.050 -0.050 0.000 0.923 393 N CB 1.372 39.813 38.487 -0.076 0.000 1.092 393 N HN 0.589 nan 8.380 nan 0.000 0.448 394 E N 2.622 122.834 120.200 0.020 0.000 2.077 394 E HA -0.153 4.198 4.350 0.003 0.000 0.193 394 E C 1.278 177.910 176.600 0.054 0.000 0.989 394 E CA 1.345 57.769 56.400 0.040 0.000 0.800 394 E CB -0.136 29.591 29.700 0.045 0.000 0.746 394 E HN 0.682 nan 8.360 nan 0.000 0.452 395 K N 0.634 121.074 120.400 0.067 0.000 2.281 395 K HA -0.072 4.250 4.320 0.003 0.000 0.203 395 K C 1.968 178.617 176.600 0.082 0.000 1.046 395 K CA 0.917 57.255 56.287 0.085 0.000 0.938 395 K CB -0.105 32.468 32.500 0.122 0.000 0.737 395 K HN 0.038 nan 8.250 nan 0.000 0.458 396 A N 0.842 123.710 122.820 0.081 0.000 2.121 396 A HA -0.110 4.212 4.320 0.003 0.000 0.218 396 A C 2.029 179.671 177.584 0.097 0.000 1.154 396 A CA 1.498 53.601 52.037 0.110 0.000 0.679 396 A CB -0.588 18.467 19.000 0.091 0.000 0.795 396 A HN 0.201 nan 8.150 nan 0.000 0.458 397 T N 0.093 114.690 114.554 0.070 0.000 2.708 397 T HA -0.169 4.183 4.350 0.003 0.000 0.266 397 T C 2.050 176.758 174.700 0.013 0.000 1.037 397 T CA 1.933 64.072 62.100 0.064 0.000 1.146 397 T CB -0.235 68.672 68.868 0.066 0.000 0.865 397 T HN 0.541 nan 8.240 nan 0.000 0.435 398 Q N 0.540 120.343 119.800 0.005 0.000 2.119 398 Q HA 0.020 4.362 4.340 0.003 0.000 0.201 398 Q C 2.470 178.418 176.000 -0.087 0.000 0.972 398 Q CA 0.753 56.541 55.803 -0.025 0.000 0.847 398 Q CB -0.840 27.899 28.738 0.001 0.000 0.903 398 Q HN 0.355 nan 8.270 nan 0.000 0.433 399 V N 0.772 120.620 119.914 -0.111 0.000 2.295 399 V HA -0.273 3.849 4.120 0.003 0.000 0.246 399 V C 2.227 178.068 176.094 -0.421 0.000 1.049 399 V CA 2.107 64.256 62.300 -0.253 0.000 1.024 399 V CB -0.543 31.090 31.823 -0.317 0.000 0.648 399 V HN 0.470 nan 8.190 nan 0.000 0.447 400 E N 0.171 120.098 120.200 -0.455 0.000 2.110 400 E HA -0.305 4.047 4.350 0.003 0.000 0.193 400 E C 2.163 178.558 176.600 -0.343 0.000 0.988 400 E CA 1.549 57.532 56.400 -0.695 0.000 0.804 400 E CB -0.054 29.448 29.700 -0.330 0.000 0.745 400 E HN 0.614 nan 8.360 nan 0.000 0.458 401 E N 1.100 121.189 120.200 -0.184 0.000 2.110 401 E HA -0.178 4.174 4.350 0.003 0.000 0.193 401 E C 1.736 178.258 176.600 -0.131 0.000 0.988 401 E CA 1.566 57.898 56.400 -0.114 0.000 0.804 401 E CB 0.003 29.665 29.700 -0.063 0.000 0.745 401 E HN 0.199 nan 8.360 nan 0.000 0.458 402 K N -0.158 120.149 120.400 -0.155 0.000 2.057 402 K HA -0.087 4.235 4.320 0.003 0.000 0.207 402 K C 2.261 178.759 176.600 -0.170 0.000 1.049 402 K CA 1.481 57.679 56.287 -0.147 0.000 0.931 402 K CB -0.232 32.185 32.500 -0.138 0.000 0.714 402 K HN 0.183 nan 8.250 nan 0.000 0.440 403 L N 0.559 121.668 121.223 -0.190 0.000 2.093 403 L HA -0.140 4.202 4.340 0.003 0.000 0.208 403 L C 2.739 179.569 176.870 -0.067 0.000 1.085 403 L CA 1.015 55.794 54.840 -0.102 0.000 0.755 403 L CB -0.350 41.613 42.059 -0.160 0.000 0.904 403 L HN 0.188 nan 8.230 nan 0.000 0.435 404 R N 0.510 120.949 120.500 -0.102 0.000 2.070 404 R HA -0.178 4.164 4.340 0.003 0.000 0.233 404 R C 2.334 178.597 176.300 -0.062 0.000 1.137 404 R CA 1.564 57.633 56.100 -0.051 0.000 0.945 404 R CB -0.282 29.989 30.300 -0.049 0.000 0.845 404 R HN 0.321 nan 8.270 nan 0.000 0.430 405 A N 0.560 123.324 122.820 -0.094 0.000 1.940 405 A HA -0.214 4.108 4.320 0.003 0.000 0.219 405 A C 1.968 179.460 177.584 -0.153 0.000 1.176 405 A CA 1.862 53.838 52.037 -0.101 0.000 0.631 405 A CB -0.414 18.528 19.000 -0.098 0.000 0.814 405 A HN 0.507 nan 8.150 nan 0.000 0.446 406 E N -1.581 118.464 120.200 -0.259 0.000 2.060 406 E HA -0.049 4.302 4.350 0.003 0.000 0.189 406 E C 1.152 177.437 176.600 -0.525 0.000 0.974 406 E CA 1.283 57.390 56.400 -0.488 0.000 0.808 406 E CB -0.207 29.010 29.700 -0.805 0.000 0.768 406 E HN 0.668 nan 8.360 nan 0.000 0.453 407 Y N -1.533 118.753 120.300 -0.024 0.000 2.430 407 Y HA 0.410 4.961 4.550 0.003 0.000 0.248 407 Y C 1.215 177.115 175.900 -0.001 0.000 1.108 407 Y CA 0.104 58.200 58.100 -0.007 0.000 1.264 407 Y CB 1.093 39.553 38.460 0.001 0.000 1.172 407 Y HN 0.149 nan 8.280 nan 0.000 0.520 408 G N 1.952 110.808 108.800 0.094 0.000 2.182 408 G HA2 -0.295 3.666 3.960 0.003 0.000 0.248 408 G HA3 -0.295 3.666 3.960 0.003 0.000 0.248 408 G C 0.262 175.208 174.900 0.076 0.000 1.042 408 G CA 0.171 45.309 45.100 0.063 0.000 0.775 408 G HN 0.524 nan 8.290 nan 0.000 0.501 409 I N -2.118 118.507 120.570 0.093 0.000 2.813 409 I HA 0.694 4.866 4.170 0.003 0.000 0.287 409 I C 0.174 176.334 176.117 0.072 0.000 1.196 409 I CA -0.309 61.049 61.300 0.097 0.000 1.421 409 I CB 1.106 39.177 38.000 0.117 0.000 1.365 409 I HN 0.031 nan 8.210 nan 0.000 0.591 410 K N 4.595 125.038 120.400 0.072 0.000 2.507 410 K HA 0.287 4.609 4.320 0.003 0.000 0.252 410 K C -0.509 176.104 176.600 0.022 0.000 0.943 410 K CA -0.439 55.870 56.287 0.036 0.000 0.808 410 K CB 0.971 33.480 32.500 0.015 0.000 1.142 410 K HN 0.778 nan 8.250 nan 0.000 0.426 411 E N 2.985 123.164 120.200 -0.036 0.000 2.440 411 E HA -0.274 4.078 4.350 0.003 0.000 0.246 411 E C 0.332 176.930 176.600 -0.004 0.000 1.165 411 E CA 0.806 57.081 56.400 -0.208 0.000 0.726 411 E CB -1.687 27.872 29.700 -0.236 0.000 1.271 411 E HN 1.146 nan 8.360 nan 0.000 0.397 412 G N -0.391 108.608 108.800 0.332 0.000 2.162 412 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 412 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 412 G C 0.254 175.362 174.900 0.347 0.000 0.976 412 G CA 0.536 45.994 45.100 0.595 0.000 0.655 412 G HN 0.417 nan 8.290 nan 0.000 0.533 413 I N 0.349 121.039 120.570 0.200 0.000 2.498 413 I HA 0.697 4.868 4.170 0.003 0.000 0.290 413 I C 0.643 176.826 176.117 0.109 0.000 1.032 413 I CA -0.354 61.032 61.300 0.143 0.000 1.073 413 I CB 1.993 40.055 38.000 0.103 0.000 1.251 413 I HN 0.242 nan 8.210 nan 0.000 0.426 414 G N 4.370 113.228 108.800 0.097 0.000 2.721 414 G HA2 0.659 4.621 3.960 0.003 0.000 0.296 414 G HA3 0.659 4.621 3.960 0.003 0.000 0.296 414 G C -1.750 173.183 174.900 0.055 0.000 1.383 414 G CA -0.425 44.724 45.100 0.082 0.000 0.788 414 G HN 0.524 nan 8.290 nan 0.000 0.500 415 E N -1.399 118.834 120.200 0.055 0.000 2.293 415 E HA 0.560 4.912 4.350 0.003 0.000 0.270 415 E C -1.703 174.919 176.600 0.036 0.000 0.879 415 E CA -0.876 55.548 56.400 0.040 0.000 0.756 415 E CB 3.301 33.029 29.700 0.047 0.000 1.208 415 E HN 0.411 nan 8.360 nan 0.000 0.428 416 V N 2.793 122.718 119.914 0.019 0.000 2.610 416 V HA 0.160 4.281 4.120 0.003 0.000 0.298 416 V C -0.776 175.387 176.094 0.115 0.000 1.067 416 V CA -0.195 62.121 62.300 0.027 0.000 0.894 416 V CB 1.131 32.833 31.823 -0.201 0.000 1.015 416 V HN 0.896 nan 8.190 nan 0.000 0.432 417 E N 4.606 124.870 120.200 0.106 0.000 2.440 417 E HA -0.276 4.076 4.350 0.003 0.000 0.246 417 E C 1.147 177.755 176.600 0.014 0.000 1.165 417 E CA 0.915 57.375 56.400 0.100 0.000 0.726 417 E CB -1.277 28.525 29.700 0.171 0.000 1.271 417 E HN 1.816 nan 8.360 nan 0.000 0.397 418 G N -1.490 107.298 108.800 -0.021 0.000 2.268 418 G HA2 -0.365 3.596 3.960 0.003 0.000 0.240 418 G HA3 -0.365 3.596 3.960 0.003 0.000 0.240 418 G C 0.041 174.847 174.900 -0.157 0.000 1.010 418 G CA 0.311 45.335 45.100 -0.127 0.000 0.618 418 G HN 0.288 nan 8.290 nan 0.000 0.516 419 Y N 1.299 121.573 120.300 -0.043 0.000 2.301 419 Y HA 0.580 5.132 4.550 0.003 0.000 0.328 419 Y C 0.881 176.734 175.900 -0.078 0.000 1.242 419 Y CA 0.057 58.113 58.100 -0.073 0.000 1.323 419 Y CB 0.762 39.166 38.460 -0.094 0.000 1.266 419 Y HN 0.294 nan 8.280 nan 0.000 0.527 420 Q N 2.330 122.176 119.800 0.077 0.000 2.241 420 Q HA 0.493 4.834 4.340 0.003 0.000 0.254 420 Q C -1.663 174.338 176.000 0.003 0.000 0.917 420 Q CA -0.927 54.891 55.803 0.026 0.000 0.919 420 Q CB 1.169 29.910 28.738 0.005 0.000 1.237 420 Q HN 0.680 nan 8.270 nan 0.000 0.434 421 I N 3.261 123.829 120.570 -0.004 0.000 2.389 421 I HA 0.586 4.758 4.170 0.003 0.000 0.288 421 I C -1.472 174.691 176.117 0.076 0.000 0.999 421 I CA -0.389 60.903 61.300 -0.015 0.000 1.129 421 I CB 1.338 39.259 38.000 -0.133 0.000 1.288 421 I HN 0.681 nan 8.210 nan 0.000 0.444 422 A N 7.188 130.077 122.820 0.115 0.000 2.330 422 A HA 0.779 5.101 4.320 0.003 0.000 0.327 422 A C -1.358 176.400 177.584 0.290 0.000 1.155 422 A CA -0.462 51.685 52.037 0.184 0.000 0.803 422 A CB 0.585 19.659 19.000 0.124 0.000 1.208 422 A HN 0.712 nan 8.150 nan 0.000 0.477 423 F N 2.935 122.995 119.950 0.184 0.000 2.576 423 F HA 0.812 5.341 4.527 0.004 0.000 0.313 423 F C -0.939 174.950 175.800 0.148 0.000 1.078 423 F CA -1.238 56.880 58.000 0.197 0.000 0.921 423 F CB 1.651 40.756 39.000 0.174 0.000 1.232 423 F HN 0.695 nan 8.300 nan 0.000 0.459 424 I N 2.848 122.667 120.570 -1.252 0.000 2.752 424 I HA 0.626 4.798 4.170 0.003 0.000 0.295 424 I C -3.190 171.954 176.117 -1.622 0.000 1.219 424 I CA -2.361 58.120 61.300 -1.366 0.000 1.030 424 I CB 2.673 40.273 38.000 -0.666 0.000 1.259 424 I HN 0.354 nan 8.210 nan 0.000 0.423 425 P HA 0.246 nan 4.420 nan 0.000 0.292 425 P C -0.400 176.606 177.300 -0.491 0.000 1.287 425 P CA 0.034 62.699 63.100 -0.725 0.000 0.800 425 P CB 1.534 32.883 31.700 -0.585 0.000 0.945 426 T N 0.251 114.570 114.554 -0.391 0.000 2.902 426 T HA 0.402 4.754 4.350 0.003 0.000 0.280 426 T C 0.115 174.670 174.700 -0.241 0.000 0.992 426 T CA -0.877 61.014 62.100 -0.348 0.000 1.015 426 T CB 0.842 69.392 68.868 -0.530 0.000 1.044 426 T HN 0.200 nan 8.240 nan 0.000 0.520 427 K N 1.687 121.950 120.400 -0.228 0.000 2.268 427 K HA 0.378 4.700 4.320 0.003 0.000 0.276 427 K C -0.542 175.945 176.600 -0.188 0.000 1.080 427 K CA -0.626 55.526 56.287 -0.226 0.000 0.910 427 K CB 0.530 32.857 32.500 -0.289 0.000 1.163 427 K HN 0.463 nan 8.250 nan 0.000 0.465 428 I N 3.928 124.385 120.570 -0.188 0.000 2.342 428 I HA 0.115 4.287 4.170 0.003 0.000 0.291 428 I C 0.313 176.373 176.117 -0.095 0.000 1.010 428 I CA -0.700 60.486 61.300 -0.190 0.000 1.308 428 I CB 1.317 39.150 38.000 -0.278 0.000 1.400 428 I HN 0.239 nan 8.210 nan 0.000 0.488 429 V N 6.955 126.835 119.914 -0.057 0.000 2.488 429 V HA 0.162 4.284 4.120 0.003 0.000 0.277 429 V C 1.410 177.516 176.094 0.020 0.000 1.046 429 V CA -0.077 62.212 62.300 -0.019 0.000 0.986 429 V CB 1.039 32.855 31.823 -0.012 0.000 0.989 429 V HN 0.982 nan 8.190 nan 0.000 0.475 430 A N 5.488 128.321 122.820 0.020 0.000 1.883 430 A HA -0.057 4.264 4.320 0.003 0.000 0.217 430 A C 1.222 178.837 177.584 0.051 0.000 1.186 430 A CA 1.375 53.438 52.037 0.044 0.000 0.624 430 A CB -0.057 18.961 19.000 0.030 0.000 0.822 430 A HN 0.618 nan 8.150 nan 0.000 0.444 431 K N 0.724 121.142 120.400 0.030 0.000 2.606 431 K HA 0.314 4.635 4.320 0.003 0.000 0.196 431 K C -2.928 173.677 176.600 0.008 0.000 1.048 431 K CA -1.846 54.455 56.287 0.022 0.000 1.017 431 K CB 0.951 33.456 32.500 0.009 0.000 1.413 431 K HN 0.387 nan 8.250 nan 0.000 0.568 432 P HA 0.141 nan 4.420 nan 0.000 0.274 432 P C 0.542 177.832 177.300 -0.018 0.000 1.231 432 P CA -0.322 62.782 63.100 0.008 0.000 0.790 432 P CB 1.705 33.424 31.700 0.032 0.000 0.951 433 K N 1.293 121.677 120.400 -0.027 0.000 2.031 433 K HA -0.005 4.317 4.320 0.003 0.000 0.205 433 K C 0.578 177.184 176.600 0.009 0.000 1.049 433 K CA 1.081 57.331 56.287 -0.062 0.000 0.939 433 K CB 0.091 32.564 32.500 -0.044 0.000 0.717 433 K HN 0.707 nan 8.250 nan 0.000 0.438 434 S N -2.209 113.522 115.700 0.051 0.000 2.615 434 S HA 0.163 4.635 4.470 0.003 0.000 0.269 434 S C 0.209 174.807 174.600 -0.002 0.000 1.161 434 S CA -0.323 57.926 58.200 0.081 0.000 0.817 434 S CB 1.416 64.706 63.200 0.149 0.000 1.131 434 S HN 0.203 nan 8.310 nan 0.000 0.467 435 T N -2.778 111.746 114.554 -0.050 0.000 2.969 435 T HA 0.280 4.631 4.350 0.003 0.000 0.250 435 T C 0.713 175.369 174.700 -0.074 0.000 1.021 435 T CA 0.516 62.579 62.100 -0.061 0.000 1.003 435 T CB -0.043 68.770 68.868 -0.093 0.000 1.040 435 T HN 0.886 nan 8.240 nan 0.000 0.492 436 V N 2.530 122.387 119.914 -0.095 0.000 2.617 436 V HA 0.410 4.532 4.120 0.003 0.000 0.304 436 V C 1.572 177.609 176.094 -0.096 0.000 1.040 436 V CA 1.776 64.014 62.300 -0.104 0.000 1.149 436 V CB -0.159 31.583 31.823 -0.135 0.000 0.914 436 V HN 1.018 nan 8.190 nan 0.000 0.487 437 G N 5.052 113.795 108.800 -0.095 0.000 2.225 437 G HA2 -0.297 3.665 3.960 0.003 0.000 0.254 437 G HA3 -0.297 3.665 3.960 0.003 0.000 0.254 437 G C 0.704 175.536 174.900 -0.113 0.000 0.988 437 G CA 0.579 45.617 45.100 -0.103 0.000 0.625 437 G HN 0.742 nan 8.290 nan 0.000 0.527 438 I N 1.294 121.801 120.570 -0.105 0.000 2.286 438 I HA -0.039 4.133 4.170 0.003 0.000 0.248 438 I C 3.006 178.994 176.117 -0.214 0.000 1.115 438 I CA 1.580 62.806 61.300 -0.123 0.000 1.392 438 I CB -0.608 37.344 38.000 -0.079 0.000 1.065 438 I HN 0.281 nan 8.210 nan 0.000 0.418 439 G N 0.723 109.385 108.800 -0.230 0.000 2.442 439 G HA2 -0.243 3.719 3.960 0.003 0.000 0.219 439 G HA3 -0.243 3.719 3.960 0.003 0.000 0.219 439 G C 1.257 175.938 174.900 -0.365 0.000 1.141 439 G CA 0.942 45.779 45.100 -0.439 0.000 0.763 439 G HN 0.312 nan 8.290 nan 0.000 0.554 440 D N 0.236 120.519 120.400 -0.194 0.000 2.144 440 D HA -0.066 4.576 4.640 0.003 0.000 0.200 440 D C 2.670 178.875 176.300 -0.157 0.000 0.978 440 D CA 1.370 55.284 54.000 -0.143 0.000 0.833 440 D CB -0.531 40.208 40.800 -0.102 0.000 0.961 440 D HN 0.216 nan 8.370 nan 0.000 0.470 441 T N 1.340 115.792 114.554 -0.169 0.000 2.746 441 T HA -0.067 4.284 4.350 0.003 0.000 0.267 441 T C 2.255 176.856 174.700 -0.164 0.000 1.039 441 T CA 0.531 62.542 62.100 -0.149 0.000 1.142 441 T CB -0.119 68.667 68.868 -0.136 0.000 0.866 441 T HN 0.143 nan 8.240 nan 0.000 0.444 442 I N 0.927 121.341 120.570 -0.261 0.000 2.113 442 I HA -0.181 3.991 4.170 0.003 0.000 0.238 442 I C 2.744 178.726 176.117 -0.224 0.000 1.070 442 I CA 1.095 62.203 61.300 -0.320 0.000 1.332 442 I CB -0.369 37.222 38.000 -0.682 0.000 1.044 442 I HN 0.180 nan 8.210 nan 0.000 0.402 443 S N 0.593 116.111 115.700 -0.304 0.000 2.356 443 S HA -0.183 4.289 4.470 0.003 0.000 0.223 443 S C 2.179 176.724 174.600 -0.092 0.000 1.032 443 S CA 1.769 59.864 58.200 -0.175 0.000 1.005 443 S CB -0.397 62.718 63.200 -0.141 0.000 0.867 443 S HN 0.621 nan 8.310 nan 0.000 0.449 444 S N 1.707 117.363 115.700 -0.073 0.000 2.368 444 S HA -0.050 4.422 4.470 0.003 0.000 0.224 444 S C 1.975 176.658 174.600 0.139 0.000 1.029 444 S CA 1.316 59.530 58.200 0.023 0.000 0.988 444 S CB -0.652 62.557 63.200 0.015 0.000 0.838 444 S HN 0.350 nan 8.310 nan 0.000 0.462 445 S N 2.436 118.207 115.700 0.119 0.000 2.368 445 S HA 0.089 4.560 4.470 0.003 0.000 0.225 445 S C 2.337 177.085 174.600 0.246 0.000 1.030 445 S CA 1.108 59.427 58.200 0.199 0.000 0.999 445 S CB -0.832 62.292 63.200 -0.127 0.000 0.844 445 S HN 0.789 nan 8.310 nan 0.000 0.459 446 A N 0.816 123.748 122.820 0.187 0.000 1.898 446 A HA -0.004 4.317 4.320 0.003 0.000 0.216 446 A C 1.892 179.604 177.584 0.213 0.000 1.181 446 A CA 1.164 53.323 52.037 0.204 0.000 0.620 446 A CB -0.757 18.342 19.000 0.165 0.000 0.819 446 A HN 0.467 nan 8.150 nan 0.000 0.442 447 F N 0.436 120.411 119.950 0.042 0.000 2.075 447 F HA -0.123 4.406 4.527 0.002 0.000 0.297 447 F C 1.829 177.660 175.800 0.052 0.000 1.113 447 F CA 1.478 59.489 58.000 0.019 0.000 1.218 447 F CB -0.388 38.517 39.000 -0.158 0.000 0.984 447 F HN 0.147 nan 8.300 nan 0.000 0.472 448 I N 0.663 121.230 120.570 -0.005 0.000 2.315 448 I HA -0.106 4.066 4.170 0.003 0.000 0.248 448 I C 2.802 178.853 176.117 -0.109 0.000 1.117 448 I CA 1.506 62.761 61.300 -0.076 0.000 1.404 448 I CB -1.466 36.589 38.000 0.093 0.000 1.071 448 I HN 0.238 nan 8.210 nan 0.000 0.419 449 G N -0.472 108.275 108.800 -0.089 0.000 2.433 449 G HA2 -0.295 3.666 3.960 0.003 0.000 0.216 449 G HA3 -0.295 3.666 3.960 0.003 0.000 0.216 449 G C 1.608 176.045 174.900 -0.771 0.000 1.186 449 G CA 0.880 45.712 45.100 -0.448 0.000 0.779 449 G HN 0.454 nan 8.290 nan 0.000 0.543 450 E N -0.519 119.500 120.200 -0.303 0.000 2.058 450 E HA -0.184 4.168 4.350 0.003 0.000 0.194 450 E C 2.115 178.709 176.600 -0.009 0.000 0.997 450 E CA 1.020 57.383 56.400 -0.060 0.000 0.801 450 E CB -0.290 29.494 29.700 0.140 0.000 0.746 450 E HN 0.376 nan 8.360 nan 0.000 0.450 451 F N 1.592 121.393 119.950 -0.248 0.000 2.134 451 F HA -0.206 4.322 4.527 0.002 0.000 0.299 451 F C 2.573 178.254 175.800 -0.199 0.000 1.097 451 F CA 1.947 59.796 58.000 -0.252 0.000 1.264 451 F CB -0.699 38.046 39.000 -0.426 0.000 1.001 451 F HN 0.101 nan 8.300 nan 0.000 0.479 452 S N -0.029 115.447 115.700 -0.372 0.000 2.419 452 S HA -0.228 4.244 4.470 0.003 0.000 0.235 452 S C 1.924 176.375 174.600 -0.248 0.000 1.019 452 S CA 1.127 59.087 58.200 -0.399 0.000 0.982 452 S CB -1.396 61.603 63.200 -0.335 0.000 0.789 452 S HN 0.280 nan 8.310 nan 0.000 0.490 453 F N 3.081 122.915 119.950 -0.194 0.000 2.604 453 F HA 0.125 4.652 4.527 0.001 0.000 0.298 453 F C 2.611 178.275 175.800 -0.227 0.000 1.131 453 F CA 0.638 58.547 58.000 -0.151 0.000 1.457 453 F CB -1.350 37.640 39.000 -0.016 0.000 1.095 453 F HN 0.510 nan 8.300 nan 0.000 0.574 454 T N -2.888 111.568 114.554 -0.163 0.000 3.086 454 T HA 0.238 4.589 4.350 0.003 0.000 0.250 454 T C 0.876 175.399 174.700 -0.295 0.000 1.074 454 T CA 0.101 62.047 62.100 -0.258 0.000 0.988 454 T CB -0.343 68.351 68.868 -0.290 0.000 0.988 454 T HN -0.014 nan 8.240 nan 0.000 0.530 455 L N 0.000 121.024 121.223 -0.332 0.000 2.949 455 L HA 0.000 4.342 4.340 0.003 0.000 0.249 455 L CA 0.000 54.674 54.840 -0.277 0.000 0.813 455 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502