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 3k3j_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIXXXXKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.358 176.300 0.097 0.000 0.893 5 R CA 0.000 56.174 56.100 0.124 0.000 0.921 5 R CB 0.000 30.397 30.300 0.161 0.000 0.687 6 P HA 0.255 nan 4.420 nan 0.000 0.293 6 P C -0.714 176.607 177.300 0.035 0.000 1.298 6 P CA -0.262 62.818 63.100 -0.033 0.000 0.757 6 P CB 0.437 32.017 31.700 -0.199 0.000 1.262 7 T N 0.239 114.773 114.554 -0.034 0.000 2.767 7 T HA 0.433 5.147 4.350 0.607 0.000 0.284 7 T C -0.197 174.513 174.700 0.016 0.000 0.973 7 T CA 0.028 62.169 62.100 0.069 0.000 0.996 7 T CB -0.039 68.856 68.868 0.044 0.000 0.927 7 T HN 0.115 nan 8.240 nan 0.000 0.456 8 F N 2.677 122.653 119.950 0.043 0.000 2.403 8 F HA 0.605 5.495 4.527 0.605 0.000 0.326 8 F C 0.039 175.940 175.800 0.170 0.000 1.081 8 F CA -0.862 57.169 58.000 0.053 0.000 1.041 8 F CB 0.970 39.968 39.000 -0.003 0.000 1.234 8 F HN 0.566 nan 8.300 nan 0.000 0.503 9 Y N -0.670 119.739 120.300 0.182 0.000 2.524 9 Y HA 0.718 5.633 4.550 0.607 0.000 0.347 9 Y C -1.073 174.930 175.900 0.172 0.000 1.005 9 Y CA -1.828 56.355 58.100 0.138 0.000 1.025 9 Y CB 1.138 39.643 38.460 0.075 0.000 1.275 9 Y HN 0.575 nan 8.280 nan 0.000 0.460 10 R N 2.837 123.436 120.500 0.165 0.000 2.460 10 R HA 0.522 5.226 4.340 0.607 0.000 0.303 10 R C -1.145 175.244 176.300 0.149 0.000 0.968 10 R CA -0.616 55.550 56.100 0.111 0.000 0.889 10 R CB 1.401 31.778 30.300 0.129 0.000 1.123 10 R HN 1.007 nan 8.270 nan 0.000 0.455 11 Q N 1.587 121.472 119.800 0.141 0.000 2.462 11 Q HA 0.323 5.028 4.340 0.607 0.000 0.285 11 Q C -1.508 174.607 176.000 0.192 0.000 1.035 11 Q CA -1.052 54.847 55.803 0.161 0.000 0.799 11 Q CB 2.023 30.855 28.738 0.157 0.000 1.452 11 Q HN 0.542 nan 8.270 nan 0.000 0.404 12 E N 1.111 121.406 120.200 0.157 0.000 2.216 12 E HA 0.429 5.144 4.350 0.607 0.000 0.279 12 E C -1.410 175.280 176.600 0.151 0.000 0.997 12 E CA -0.743 55.761 56.400 0.173 0.000 0.817 12 E CB 0.956 30.730 29.700 0.123 0.000 1.096 12 E HN 0.434 nan 8.360 nan 0.000 0.393 13 L N 4.836 126.185 121.223 0.210 0.000 2.492 13 L HA 0.303 5.007 4.340 0.607 0.000 0.258 13 L C -1.324 175.639 176.870 0.155 0.000 1.028 13 L CA -0.430 54.480 54.840 0.118 0.000 0.900 13 L CB 0.380 42.403 42.059 -0.061 0.000 1.191 13 L HN 0.675 nan 8.230 nan 0.000 0.459 14 N N 3.046 121.804 118.700 0.097 0.000 2.663 14 N HA -0.231 4.873 4.740 0.607 0.000 0.263 14 N C 0.437 176.005 175.510 0.096 0.000 1.109 14 N CA 1.218 54.318 53.050 0.084 0.000 0.701 14 N CB -0.840 37.692 38.487 0.076 0.000 0.879 14 N HN 0.766 nan 8.380 nan 0.000 0.550 15 K N -3.405 117.045 120.400 0.083 0.000 3.016 15 K HA -0.281 4.403 4.320 0.607 0.000 0.262 15 K C -1.177 175.473 176.600 0.083 0.000 1.043 15 K CA 1.965 58.294 56.287 0.070 0.000 0.761 15 K CB -2.240 30.288 32.500 0.047 0.000 1.230 15 K HN 0.401 nan 8.250 nan 0.000 0.485 16 T N 0.936 115.572 114.554 0.138 0.000 3.143 16 T HA 0.471 5.185 4.350 0.607 0.000 0.312 16 T C -0.232 174.622 174.700 0.256 0.000 0.986 16 T CA -0.463 61.726 62.100 0.149 0.000 1.024 16 T CB 0.797 69.776 68.868 0.186 0.000 1.030 16 T HN 0.454 nan 8.240 nan 0.000 0.448 17 I N -0.092 120.562 120.570 0.140 0.000 2.720 17 I HA 0.756 5.290 4.170 0.607 0.000 0.287 17 I C -1.246 174.985 176.117 0.190 0.000 1.090 17 I CA -0.375 61.044 61.300 0.199 0.000 1.384 17 I CB 0.467 38.536 38.000 0.116 0.000 1.420 17 I HN 0.628 nan 8.210 nan 0.000 0.575 18 W N 4.385 125.764 121.300 0.133 0.000 2.830 18 W HA 0.516 5.539 4.660 0.606 0.000 0.335 18 W C -0.776 175.787 176.519 0.073 0.000 1.043 18 W CA -0.416 57.050 57.345 0.202 0.000 1.239 18 W CB 1.441 30.988 29.460 0.145 0.000 1.378 18 W HN 0.568 nan 8.180 nan 0.000 0.456 19 E N 3.304 123.661 120.200 0.263 0.000 2.149 19 E HA 0.477 5.191 4.350 0.607 0.000 0.255 19 E C -0.895 175.770 176.600 0.107 0.000 0.888 19 E CA -0.506 55.977 56.400 0.139 0.000 0.742 19 E CB 0.921 30.710 29.700 0.149 0.000 1.164 19 E HN 0.338 nan 8.360 nan 0.000 0.422 20 V N 1.481 121.343 119.914 -0.087 0.000 2.864 20 V HA 0.726 5.210 4.120 0.607 0.000 0.314 20 V C -2.696 173.044 176.094 -0.590 0.000 1.073 20 V CA -2.933 59.174 62.300 -0.321 0.000 0.956 20 V CB 1.542 33.273 31.823 -0.153 0.000 1.023 20 V HN 0.465 nan 8.190 nan 0.000 0.435 21 P HA 0.177 nan 4.420 nan 0.000 0.268 21 P C 0.430 177.596 177.300 -0.224 0.000 1.208 21 P CA 0.194 62.776 63.100 -0.864 0.000 0.777 21 P CB 0.617 31.760 31.700 -0.927 0.000 0.875 22 E N 1.934 122.064 120.200 -0.118 0.000 2.265 22 E HA -0.237 4.477 4.350 0.607 0.000 0.196 22 E C 1.883 178.401 176.600 -0.137 0.000 0.996 22 E CA 1.087 57.472 56.400 -0.025 0.000 0.832 22 E CB -0.266 29.376 29.700 -0.096 0.000 0.756 22 E HN 0.322 nan 8.360 nan 0.000 0.491 23 R N -0.608 119.699 120.500 -0.323 0.000 2.127 23 R HA -0.157 4.548 4.340 0.607 0.000 0.238 23 R C -0.148 175.843 176.300 -0.516 0.000 1.134 23 R CA 1.157 56.964 56.100 -0.489 0.000 0.975 23 R CB -0.368 29.511 30.300 -0.701 0.000 0.865 23 R HN 0.062 nan 8.270 nan 0.000 0.447 24 Y N 1.196 121.467 120.300 -0.050 0.000 2.335 24 Y HA 0.446 5.359 4.550 0.606 0.000 0.339 24 Y C 0.059 176.055 175.900 0.160 0.000 0.987 24 Y CA -0.897 57.217 58.100 0.023 0.000 1.140 24 Y CB 1.285 39.750 38.460 0.009 0.000 1.173 24 Y HN 0.036 nan 8.280 nan 0.000 0.486 25 Q N 1.176 121.152 119.800 0.294 0.000 2.458 25 Q HA 0.329 5.033 4.340 0.607 0.000 0.282 25 Q C -0.462 175.676 176.000 0.231 0.000 1.106 25 Q CA -1.211 54.742 55.803 0.250 0.000 0.814 25 Q CB 1.803 30.644 28.738 0.170 0.000 1.425 25 Q HN 0.762 nan 8.270 nan 0.000 0.437 26 N N 0.141 118.937 118.700 0.159 0.000 2.696 26 N HA -0.228 4.876 4.740 0.607 0.000 0.256 26 N C -1.088 174.465 175.510 0.071 0.000 1.031 26 N CA 0.080 53.188 53.050 0.097 0.000 0.730 26 N CB -0.915 37.611 38.487 0.064 0.000 0.894 26 N HN 0.270 nan 8.380 nan 0.000 0.544 27 L N 0.414 121.664 121.223 0.046 0.000 2.455 27 L HA 0.278 4.982 4.340 0.607 0.000 0.272 27 L C 0.698 177.494 176.870 -0.124 0.000 1.174 27 L CA 0.824 55.615 54.840 -0.081 0.000 0.869 27 L CB 1.325 43.263 42.059 -0.202 0.000 1.130 27 L HN 0.276 nan 8.230 nan 0.000 0.474 28 S N 4.958 120.573 115.700 -0.142 0.000 2.776 28 S HA 0.572 5.407 4.470 0.607 0.000 0.284 28 S C -2.641 171.881 174.600 -0.131 0.000 1.160 28 S CA -1.393 56.741 58.200 -0.109 0.000 1.051 28 S CB 1.106 64.278 63.200 -0.048 0.000 1.037 28 S HN 0.261 nan 8.310 nan 0.000 0.485 29 P HA 0.008 nan 4.420 nan 0.000 0.264 29 P C 0.117 177.387 177.300 -0.050 0.000 1.179 29 P CA 0.142 63.181 63.100 -0.102 0.000 0.763 29 P CB 0.828 32.493 31.700 -0.058 0.000 0.806 30 V N 1.808 121.706 119.914 -0.026 0.000 3.411 30 V HA 0.537 5.022 4.120 0.607 0.000 0.287 30 V C 0.235 176.310 176.094 -0.032 0.000 1.543 30 V CA 0.978 63.266 62.300 -0.020 0.000 1.028 30 V CB 0.092 31.910 31.823 -0.007 0.000 0.840 30 V HN 0.845 nan 8.190 nan 0.000 0.435 31 G N -0.351 108.437 108.800 -0.020 0.000 2.345 31 G HA2 0.375 4.700 3.960 0.607 0.000 0.310 31 G HA3 0.375 4.700 3.960 0.607 0.000 0.310 31 G C -1.149 173.732 174.900 -0.030 0.000 1.476 31 G CA 0.092 45.163 45.100 -0.048 0.000 0.978 31 G HN 0.320 nan 8.290 nan 0.000 0.656 32 S N -1.139 114.535 115.700 -0.044 0.000 2.549 32 S HA 0.904 5.738 4.470 0.607 0.000 0.280 32 S C 0.435 175.010 174.600 -0.042 0.000 1.109 32 S CA -0.012 58.175 58.200 -0.023 0.000 0.905 32 S CB 1.889 65.090 63.200 0.001 0.000 1.081 32 S HN 1.587 nan 8.310 nan 0.000 0.477 37 S N -1.255 114.426 115.700 -0.031 0.000 2.593 37 S HA 0.852 5.686 4.470 0.607 0.000 0.297 37 S C -0.588 174.177 174.600 0.276 0.000 1.112 37 S CA -0.800 57.472 58.200 0.120 0.000 1.043 37 S CB 2.053 65.373 63.200 0.200 0.000 1.054 37 S HN 1.161 nan 8.310 nan 0.000 0.516 38 V N 0.933 121.016 119.914 0.282 0.000 2.656 38 V HA 0.518 5.002 4.120 0.607 0.000 0.307 38 V C -0.444 175.733 176.094 0.138 0.000 1.051 38 V CA -0.693 61.767 62.300 0.267 0.000 0.893 38 V CB 1.255 33.168 31.823 0.149 0.000 0.999 38 V HN 1.171 nan 8.190 nan 0.000 0.426 39 C N 3.075 122.382 119.300 0.011 0.000 2.493 39 C HA 0.867 5.691 4.460 0.607 0.000 0.326 39 C C 0.818 175.766 174.990 -0.071 0.000 1.200 39 C CA -0.786 58.113 59.018 -0.199 0.000 1.739 39 C CB 1.368 28.744 27.740 -0.606 0.000 2.300 39 C HN 1.032 nan 8.230 nan 0.000 0.500 40 A N 1.787 124.577 122.820 -0.049 0.000 2.371 40 A HA 0.791 5.475 4.320 0.607 0.000 0.257 40 A C 0.083 177.673 177.584 0.010 0.000 1.089 40 A CA 0.267 52.308 52.037 0.007 0.000 0.794 40 A CB 0.269 19.283 19.000 0.023 0.000 1.029 40 A HN 1.540 nan 8.150 nan 0.000 0.488 41 A N 0.592 123.454 122.820 0.070 0.000 2.583 41 A HA 0.716 5.400 4.320 0.607 0.000 0.289 41 A C -1.325 176.396 177.584 0.229 0.000 1.151 41 A CA -0.471 51.647 52.037 0.136 0.000 0.695 41 A CB 0.782 19.865 19.000 0.139 0.000 1.290 41 A HN 1.522 nan 8.150 nan 0.000 0.419 42 F N 1.253 121.267 119.950 0.106 0.000 2.427 42 F HA 0.557 5.449 4.527 0.609 0.000 0.346 42 F C -0.454 175.429 175.800 0.139 0.000 1.120 42 F CA -0.823 57.235 58.000 0.097 0.000 1.033 42 F CB 1.375 40.407 39.000 0.054 0.000 1.126 42 F HN 0.519 nan 8.300 nan 0.000 0.462 43 D N 3.987 124.115 120.400 -0.454 0.000 2.380 43 D HA 0.102 5.106 4.640 0.607 0.000 0.230 43 D C 1.137 176.941 176.300 -0.827 0.000 1.154 43 D CA 0.010 53.778 54.000 -0.387 0.000 0.859 43 D CB 1.348 42.071 40.800 -0.129 0.000 1.045 43 D HN 0.698 nan 8.370 nan 0.000 0.495 44 T N 1.298 115.504 114.554 -0.581 0.000 3.035 44 T HA -0.125 4.589 4.350 0.607 0.000 0.268 44 T C 1.636 176.167 174.700 -0.282 0.000 1.109 44 T CA 0.779 62.645 62.100 -0.392 0.000 1.119 44 T CB 0.061 68.868 68.868 -0.101 0.000 0.900 44 T HN 0.259 nan 8.240 nan 0.000 0.503 45 K N 1.601 121.817 120.400 -0.307 0.000 2.155 45 K HA -0.022 4.663 4.320 0.607 0.000 0.203 45 K C 2.245 178.751 176.600 -0.158 0.000 1.052 45 K CA 1.620 57.784 56.287 -0.205 0.000 0.948 45 K CB -0.140 32.233 32.500 -0.211 0.000 0.728 45 K HN 0.600 nan 8.250 nan 0.000 0.448 46 T N -5.333 109.101 114.554 -0.200 0.000 2.955 46 T HA 0.256 4.971 4.350 0.607 0.000 0.251 46 T C 1.264 175.891 174.700 -0.121 0.000 1.002 46 T CA 0.251 62.276 62.100 -0.124 0.000 0.970 46 T CB 0.654 69.467 68.868 -0.092 0.000 1.091 46 T HN 0.223 nan 8.240 nan 0.000 0.495 47 G N 1.579 110.207 108.800 -0.286 0.000 2.136 47 G HA2 -0.178 4.147 3.960 0.607 0.000 0.242 47 G HA3 -0.178 4.147 3.960 0.607 0.000 0.242 47 G C -0.179 174.695 174.900 -0.044 0.000 0.989 47 G CA 0.250 45.248 45.100 -0.168 0.000 0.682 47 G HN 0.647 nan 8.290 nan 0.000 0.522 48 L N 0.114 121.222 121.223 -0.191 0.000 2.334 48 L HA 0.659 5.363 4.340 0.607 0.000 0.272 48 L C 0.817 177.710 176.870 0.038 0.000 1.020 48 L CA -1.376 53.474 54.840 0.018 0.000 0.812 48 L CB 1.086 43.170 42.059 0.041 0.000 1.264 48 L HN -0.077 nan 8.230 nan 0.000 0.439 49 R N 1.955 122.561 120.500 0.177 0.000 2.401 49 R HA 0.339 5.044 4.340 0.607 0.000 0.299 49 R C -0.536 175.837 176.300 0.121 0.000 1.064 49 R CA -0.181 56.029 56.100 0.183 0.000 1.000 49 R CB 0.857 31.263 30.300 0.176 0.000 0.973 49 R HN 0.508 nan 8.270 nan 0.000 0.438 50 V N -0.872 119.098 119.914 0.093 0.000 3.046 50 V HA 0.901 5.385 4.120 0.607 0.000 0.316 50 V C -0.248 175.874 176.094 0.047 0.000 1.104 50 V CA -1.323 61.003 62.300 0.044 0.000 1.006 50 V CB 2.115 33.943 31.823 0.007 0.000 1.058 50 V HN 0.716 nan 8.190 nan 0.000 0.440 51 A N 2.150 124.990 122.820 0.033 0.000 2.288 51 A HA 0.819 5.503 4.320 0.607 0.000 0.320 51 A C -0.601 176.998 177.584 0.025 0.000 1.217 51 A CA -0.607 51.459 52.037 0.049 0.000 0.840 51 A CB 1.164 20.215 19.000 0.086 0.000 1.179 51 A HN 1.307 nan 8.150 nan 0.000 0.504 52 V N 3.120 123.074 119.914 0.066 0.000 2.384 52 V HA 0.402 4.886 4.120 0.607 0.000 0.287 52 V C 0.122 176.385 176.094 0.281 0.000 1.020 52 V CA -0.626 61.753 62.300 0.131 0.000 0.850 52 V CB 1.374 33.312 31.823 0.192 0.000 0.987 52 V HN 0.887 nan 8.190 nan 0.000 0.436 53 K N 4.414 124.901 120.400 0.145 0.000 2.265 53 K HA 0.433 5.118 4.320 0.607 0.000 0.267 53 K C -0.390 176.128 176.600 -0.137 0.000 0.994 53 K CA -0.681 55.656 56.287 0.083 0.000 0.860 53 K CB 1.120 33.620 32.500 0.000 0.000 1.099 53 K HN 0.644 nan 8.250 nan 0.000 0.448 54 K N 6.515 126.700 120.400 -0.358 0.000 2.262 54 K HA 0.213 4.897 4.320 0.607 0.000 0.282 54 K C -0.412 175.833 176.600 -0.592 0.000 1.066 54 K CA -0.515 55.228 56.287 -0.907 0.000 0.901 54 K CB 0.541 32.107 32.500 -1.556 0.000 1.089 54 K HN 0.609 nan 8.250 nan 0.000 0.476 55 L N 3.526 124.421 121.223 -0.547 0.000 2.456 55 L HA 0.071 4.775 4.340 0.607 0.000 0.272 55 L C 0.489 177.121 176.870 -0.397 0.000 1.189 55 L CA -0.211 54.387 54.840 -0.402 0.000 0.846 55 L CB 0.959 42.782 42.059 -0.393 0.000 1.111 55 L HN 0.718 nan 8.230 nan 0.000 0.475 56 S N 2.576 118.100 115.700 -0.293 0.000 2.508 56 S HA 0.409 5.244 4.470 0.607 0.000 0.284 56 S C 0.215 174.705 174.600 -0.183 0.000 1.192 56 S CA -0.972 57.090 58.200 -0.231 0.000 1.070 56 S CB 1.343 64.450 63.200 -0.154 0.000 1.004 56 S HN 0.685 nan 8.310 nan 0.000 0.493 57 R N 0.159 120.563 120.500 -0.161 0.000 3.225 57 R HA -0.114 4.591 4.340 0.607 0.000 0.245 57 R C -2.034 174.212 176.300 -0.090 0.000 0.928 57 R CA 0.479 56.526 56.100 -0.088 0.000 0.632 57 R CB -1.964 28.334 30.300 -0.003 0.000 1.038 57 R HN 0.589 nan 8.270 nan 0.000 0.461 58 P HA -0.159 nan 4.420 nan 0.000 0.222 58 P C 0.492 177.383 177.300 -0.682 0.000 1.147 58 P CA 1.390 64.067 63.100 -0.706 0.000 0.790 58 P CB 0.085 31.022 31.700 -1.271 0.000 0.780 59 F N -1.696 118.237 119.950 -0.029 0.000 2.775 59 F HA 0.324 5.212 4.527 0.602 0.000 0.313 59 F C 2.251 178.025 175.800 -0.044 0.000 1.121 59 F CA -0.488 57.494 58.000 -0.030 0.000 1.206 59 F CB -0.138 38.806 39.000 -0.093 0.000 1.052 59 F HN -0.194 nan 8.300 nan 0.000 0.524 60 Q N 1.344 121.159 119.800 0.024 0.000 2.197 60 Q HA -0.145 4.559 4.340 0.607 0.000 0.207 60 Q C 0.464 176.399 176.000 -0.110 0.000 0.984 60 Q CA 1.544 57.284 55.803 -0.106 0.000 0.869 60 Q CB 0.245 28.793 28.738 -0.318 0.000 0.906 60 Q HN 0.465 nan 8.270 nan 0.000 0.426 61 S N -2.906 112.744 115.700 -0.083 0.000 2.607 61 S HA 0.317 5.152 4.470 0.607 0.000 0.273 61 S C 0.559 175.199 174.600 0.067 0.000 1.148 61 S CA -0.862 57.313 58.200 -0.041 0.000 0.833 61 S CB 0.308 63.433 63.200 -0.125 0.000 1.130 61 S HN 0.191 nan 8.310 nan 0.000 0.470 62 I N 0.893 121.516 120.570 0.087 0.000 2.264 62 I HA -0.163 4.371 4.170 0.607 0.000 0.248 62 I C 1.727 177.874 176.117 0.049 0.000 1.111 62 I CA 1.111 62.501 61.300 0.150 0.000 1.382 62 I CB -0.303 37.808 38.000 0.186 0.000 1.060 62 I HN 0.601 nan 8.210 nan 0.000 0.418 63 I N 0.206 120.800 120.570 0.040 0.000 2.179 63 I HA -0.304 4.231 4.170 0.607 0.000 0.242 63 I C 2.524 178.665 176.117 0.039 0.000 1.088 63 I CA 1.868 63.177 61.300 0.015 0.000 1.357 63 I CB -1.657 36.375 38.000 0.053 0.000 1.051 63 I HN 0.359 nan 8.210 nan 0.000 0.409 64 H N 0.323 119.346 119.070 -0.077 0.000 2.387 64 H HA -0.092 4.828 4.556 0.608 0.000 0.299 64 H C 2.203 177.466 175.328 -0.108 0.000 1.090 64 H CA 1.189 57.174 56.048 -0.104 0.000 1.332 64 H CB 0.363 30.062 29.762 -0.104 0.000 1.386 64 H HN 0.324 nan 8.280 nan 0.000 0.516 65 A N 1.299 124.193 122.820 0.123 0.000 1.877 65 A HA -0.192 4.492 4.320 0.607 0.000 0.216 65 A C 2.266 179.841 177.584 -0.015 0.000 1.186 65 A CA 1.669 53.841 52.037 0.225 0.000 0.620 65 A CB -0.378 18.861 19.000 0.398 0.000 0.822 65 A HN 0.285 nan 8.150 nan 0.000 0.443 66 K N -0.563 119.568 120.400 -0.448 0.000 2.097 66 K HA -0.132 4.553 4.320 0.607 0.000 0.205 66 K C 2.326 178.741 176.600 -0.309 0.000 1.050 66 K CA 1.267 57.022 56.287 -0.887 0.000 0.938 66 K CB -0.179 31.615 32.500 -1.178 0.000 0.718 66 K HN 0.430 nan 8.250 nan 0.000 0.442 67 R N 0.070 120.454 120.500 -0.193 0.000 2.091 67 R HA -0.124 4.580 4.340 0.607 0.000 0.238 67 R C 1.865 178.098 176.300 -0.112 0.000 1.136 67 R CA 2.138 58.160 56.100 -0.131 0.000 0.959 67 R CB -0.375 29.823 30.300 -0.170 0.000 0.856 67 R HN 0.185 nan 8.270 nan 0.000 0.437 68 T N 0.086 114.572 114.554 -0.114 0.000 2.684 68 T HA -0.220 4.495 4.350 0.607 0.000 0.267 68 T C 1.354 176.066 174.700 0.021 0.000 1.036 68 T CA 1.681 63.721 62.100 -0.100 0.000 1.148 68 T CB -0.510 68.239 68.868 -0.199 0.000 0.863 68 T HN 0.377 nan 8.240 nan 0.000 0.436 69 Y N 2.238 122.514 120.300 -0.041 0.000 2.145 69 Y HA -0.137 4.788 4.550 0.625 0.000 0.286 69 Y C 2.651 178.443 175.900 -0.179 0.000 1.145 69 Y CA 1.576 59.642 58.100 -0.057 0.000 1.148 69 Y CB -0.438 37.998 38.460 -0.040 0.000 0.981 69 Y HN -0.002 nan 8.280 nan 0.000 0.507 70 R N 0.424 120.824 120.500 -0.168 0.000 2.136 70 R HA -0.310 4.394 4.340 0.607 0.000 0.242 70 R C 2.394 178.645 176.300 -0.082 0.000 1.131 70 R CA 2.459 58.531 56.100 -0.047 0.000 0.937 70 R CB -0.606 29.768 30.300 0.125 0.000 0.863 70 R HN 0.602 nan 8.270 nan 0.000 0.435 71 E N -0.240 119.909 120.200 -0.085 0.000 2.031 71 E HA -0.220 4.494 4.350 0.607 0.000 0.193 71 E C 2.044 178.590 176.600 -0.091 0.000 0.994 71 E CA 1.338 57.688 56.400 -0.084 0.000 0.800 71 E CB -0.145 29.493 29.700 -0.104 0.000 0.752 71 E HN 0.299 nan 8.360 nan 0.000 0.447 72 L N 1.343 122.502 121.223 -0.107 0.000 2.017 72 L HA -0.161 4.544 4.340 0.607 0.000 0.208 72 L C 2.307 179.121 176.870 -0.093 0.000 1.073 72 L CA 1.676 56.463 54.840 -0.088 0.000 0.745 72 L CB -0.453 41.580 42.059 -0.045 0.000 0.894 72 L HN 0.047 nan 8.230 nan 0.000 0.432 73 R N -0.482 119.885 120.500 -0.222 0.000 2.091 73 R HA -0.156 4.548 4.340 0.607 0.000 0.238 73 R C 2.355 178.704 176.300 0.082 0.000 1.136 73 R CA 1.727 57.748 56.100 -0.133 0.000 0.959 73 R CB -1.130 28.951 30.300 -0.365 0.000 0.856 73 R HN 0.423 nan 8.270 nan 0.000 0.437 74 L N 0.561 121.810 121.223 0.043 0.000 1.994 74 L HA -0.170 4.534 4.340 0.607 0.000 0.208 74 L C 2.437 179.288 176.870 -0.031 0.000 1.071 74 L CA 1.219 56.035 54.840 -0.040 0.000 0.745 74 L CB -0.256 41.784 42.059 -0.032 0.000 0.892 74 L HN 0.142 nan 8.230 nan 0.000 0.431 75 L N -0.729 120.486 121.223 -0.013 0.000 2.093 75 L HA -0.230 4.474 4.340 0.607 0.000 0.208 75 L C 2.536 179.444 176.870 0.064 0.000 1.085 75 L CA 1.214 56.056 54.840 0.002 0.000 0.755 75 L CB -0.394 41.645 42.059 -0.032 0.000 0.904 75 L HN 0.190 nan 8.230 nan 0.000 0.435 76 K N -1.044 119.416 120.400 0.099 0.000 2.147 76 K HA -0.224 4.460 4.320 0.607 0.000 0.205 76 K C 1.980 178.684 176.600 0.172 0.000 1.049 76 K CA 1.296 57.694 56.287 0.185 0.000 0.936 76 K CB -0.160 32.466 32.500 0.211 0.000 0.722 76 K HN 0.292 nan 8.250 nan 0.000 0.446 77 H N -0.352 118.744 119.070 0.043 0.000 2.482 77 H HA 0.125 4.869 4.556 0.312 0.000 0.286 77 H C 0.085 175.448 175.328 0.059 0.000 1.017 77 H CA 0.388 56.452 56.048 0.027 0.000 1.322 77 H CB 0.362 30.058 29.762 -0.109 0.000 1.426 77 H HN -0.094 nan 8.280 nan 0.000 0.546 78 M N 1.741 121.400 119.600 0.098 0.000 2.220 78 M HA 0.145 4.989 4.480 0.607 0.000 0.343 78 M C -0.622 175.714 176.300 0.061 0.000 1.470 78 M CA 0.621 56.011 55.300 0.150 0.000 1.161 78 M CB 0.540 33.199 32.600 0.099 0.000 1.737 78 M HN 0.137 nan 8.290 nan 0.000 0.464 79 K N 3.219 123.640 120.400 0.036 0.000 2.687 79 K HA 0.332 5.017 4.320 0.607 0.000 0.197 79 K C -0.949 175.485 176.600 -0.275 0.000 1.049 79 K CA -0.344 55.899 56.287 -0.074 0.000 1.030 79 K CB 1.218 33.701 32.500 -0.028 0.000 1.261 79 K HN 0.589 nan 8.250 nan 0.000 0.565 80 H N 0.821 119.610 119.070 -0.468 0.000 3.112 80 H HA 0.065 4.982 4.556 0.602 0.000 0.347 80 H C -0.175 174.948 175.328 -0.340 0.000 1.188 80 H CA -0.324 55.364 56.048 -0.599 0.000 1.240 80 H CB 1.694 30.705 29.762 -1.252 0.000 1.920 80 H HN 0.308 nan 8.280 nan 0.000 0.535 81 E N 2.013 121.909 120.200 -0.507 0.000 2.265 81 E HA -0.105 4.609 4.350 0.607 0.000 0.196 81 E C 0.382 176.921 176.600 -0.102 0.000 0.996 81 E CA 1.380 57.623 56.400 -0.261 0.000 0.832 81 E CB 0.047 29.570 29.700 -0.295 0.000 0.756 81 E HN 0.507 nan 8.360 nan 0.000 0.491 82 N N -0.328 118.441 118.700 0.116 0.000 2.275 82 N HA 0.171 5.275 4.740 0.607 0.000 0.236 82 N C -1.329 174.158 175.510 -0.039 0.000 1.154 82 N CA -0.129 52.930 53.050 0.014 0.000 0.866 82 N CB 1.289 39.764 38.487 -0.021 0.000 1.093 82 N HN -0.136 nan 8.380 nan 0.000 0.515 83 V N 1.087 120.986 119.914 -0.026 0.000 2.709 83 V HA 0.312 4.796 4.120 0.607 0.000 0.308 83 V C -0.018 176.046 176.094 -0.049 0.000 1.062 83 V CA -1.180 61.083 62.300 -0.062 0.000 0.901 83 V CB 2.569 34.350 31.823 -0.069 0.000 1.003 83 V HN 0.158 nan 8.190 nan 0.000 0.425 84 I N 3.104 123.643 120.570 -0.052 0.000 2.752 84 I HA 0.426 4.961 4.170 0.607 0.000 0.289 84 I C 0.751 176.860 176.117 -0.013 0.000 1.197 84 I CA 0.846 62.120 61.300 -0.042 0.000 1.432 84 I CB 0.430 38.381 38.000 -0.082 0.000 1.359 84 I HN 0.801 nan 8.210 nan 0.000 0.571 85 G N 6.896 115.708 108.800 0.020 0.000 2.473 85 G HA2 0.532 4.856 3.960 0.607 0.000 0.321 85 G HA3 0.532 4.856 3.960 0.607 0.000 0.321 85 G C -1.501 173.432 174.900 0.056 0.000 1.200 85 G CA -0.817 44.309 45.100 0.044 0.000 0.963 85 G HN 0.562 nan 8.290 nan 0.000 0.483 86 L N 1.317 122.590 121.223 0.082 0.000 2.260 86 L HA 0.430 5.134 4.340 0.607 0.000 0.289 86 L C 0.973 177.938 176.870 0.158 0.000 1.057 86 L CA -0.339 54.540 54.840 0.064 0.000 0.811 86 L CB 1.178 43.265 42.059 0.048 0.000 1.184 86 L HN 0.548 nan 8.230 nan 0.000 0.429 87 L N 2.830 124.095 121.223 0.070 0.000 2.162 87 L HA 0.179 4.883 4.340 0.607 0.000 0.205 87 L C 0.106 177.117 176.870 0.234 0.000 1.086 87 L CA 0.867 55.782 54.840 0.126 0.000 0.778 87 L CB 0.159 42.208 42.059 -0.016 0.000 0.928 87 L HN 0.723 nan 8.230 nan 0.000 0.446 88 D N -2.308 118.093 120.400 0.002 0.000 2.622 88 D HA 0.384 5.389 4.640 0.607 0.000 0.255 88 D C -1.668 174.355 176.300 -0.462 0.000 1.246 88 D CA -0.274 53.655 54.000 -0.118 0.000 0.795 88 D CB 2.298 43.257 40.800 0.265 0.000 1.369 88 D HN -0.263 nan 8.370 nan 0.000 0.425 89 V N 2.578 122.178 119.914 -0.522 0.000 2.851 89 V HA 0.895 5.379 4.120 0.607 0.000 0.307 89 V C -1.734 174.346 176.094 -0.024 0.000 1.129 89 V CA -0.486 61.593 62.300 -0.369 0.000 0.932 89 V CB 1.256 32.797 31.823 -0.469 0.000 1.024 89 V HN 0.560 nan 8.190 nan 0.000 0.426 90 F N 2.402 122.392 119.950 0.067 0.000 2.686 90 F HA 0.907 5.799 4.527 0.608 0.000 0.311 90 F C -0.768 175.219 175.800 0.312 0.000 1.128 90 F CA -0.527 57.577 58.000 0.173 0.000 0.946 90 F CB 1.636 40.752 39.000 0.193 0.000 1.336 90 F HN 0.603 nan 8.300 nan 0.000 0.457 91 T N 0.858 115.786 114.554 0.624 0.000 2.909 91 T HA 0.536 5.250 4.350 0.607 0.000 0.299 91 T C -2.439 172.493 174.700 0.388 0.000 1.073 91 T CA -1.976 60.476 62.100 0.587 0.000 0.999 91 T CB 1.997 71.230 68.868 0.608 0.000 1.098 91 T HN 0.564 nan 8.240 nan 0.000 0.477 92 P HA 0.220 nan 4.420 nan 0.000 0.242 92 P C 0.254 177.355 177.300 -0.332 0.000 1.197 92 P CA -0.013 62.665 63.100 -0.702 0.000 0.765 92 P CB -0.225 31.154 31.700 -0.534 0.000 0.936 93 A N 0.939 123.781 122.820 0.038 0.000 2.477 93 A HA 0.152 4.837 4.320 0.607 0.000 0.246 93 A C 1.164 178.816 177.584 0.113 0.000 1.078 93 A CA -0.233 51.876 52.037 0.121 0.000 0.770 93 A CB 0.092 19.283 19.000 0.318 0.000 1.011 93 A HN 0.073 nan 8.150 nan 0.000 0.494 94 R N 0.925 121.467 120.500 0.071 0.000 2.312 94 R HA 0.163 4.867 4.340 0.607 0.000 0.205 94 R C 0.214 176.579 176.300 0.109 0.000 0.904 94 R CA 0.835 56.983 56.100 0.080 0.000 1.052 94 R CB 0.097 30.421 30.300 0.040 0.000 1.014 94 R HN 0.803 nan 8.270 nan 0.000 0.503 95 S N -1.269 114.476 115.700 0.075 0.000 2.588 95 S HA 0.144 4.979 4.470 0.607 0.000 0.269 95 S C 0.231 174.618 174.600 -0.354 0.000 1.157 95 S CA -0.942 57.242 58.200 -0.027 0.000 0.824 95 S CB 1.183 64.361 63.200 -0.037 0.000 1.126 95 S HN -0.015 nan 8.310 nan 0.000 0.464 96 L N 1.704 122.532 121.223 -0.658 0.000 2.042 96 L HA -0.001 4.704 4.340 0.607 0.000 0.210 96 L C 2.385 179.059 176.870 -0.328 0.000 1.076 96 L CA 2.191 56.523 54.840 -0.846 0.000 0.749 96 L CB -1.261 40.440 42.059 -0.596 0.000 0.893 96 L HN 0.914 nan 8.230 nan 0.000 0.432 97 E N -0.177 119.907 120.200 -0.193 0.000 2.048 97 E HA -0.317 4.397 4.350 0.607 0.000 0.202 97 E C 1.854 178.417 176.600 -0.063 0.000 1.021 97 E CA 1.884 58.222 56.400 -0.104 0.000 0.825 97 E CB -0.296 29.362 29.700 -0.070 0.000 0.756 97 E HN 0.805 nan 8.360 nan 0.000 0.454 98 E N 0.594 120.772 120.200 -0.037 0.000 2.502 98 E HA -0.102 4.613 4.350 0.607 0.000 0.194 98 E C 0.305 176.953 176.600 0.081 0.000 1.062 98 E CA -0.273 56.133 56.400 0.010 0.000 0.867 98 E CB -0.205 29.503 29.700 0.013 0.000 0.888 98 E HN 0.040 nan 8.360 nan 0.000 0.510 99 F N 2.420 122.300 119.950 -0.117 0.000 2.538 99 F HA 0.102 4.993 4.527 0.605 0.000 0.382 99 F C 0.439 176.252 175.800 0.023 0.000 1.069 99 F CA -0.006 57.968 58.000 -0.045 0.000 1.138 99 F CB 0.351 39.248 39.000 -0.172 0.000 1.068 99 F HN -0.062 nan 8.300 nan 0.000 0.556 100 N N 2.899 121.516 118.700 -0.138 0.000 2.200 100 N HA 0.019 5.123 4.740 0.607 0.000 0.233 100 N C -0.951 174.479 175.510 -0.133 0.000 1.236 100 N CA 0.089 53.051 53.050 -0.146 0.000 0.845 100 N CB 0.582 39.044 38.487 -0.040 0.000 1.257 100 N HN 0.500 nan 8.380 nan 0.000 0.472 101 D N 0.910 121.269 120.400 -0.068 0.000 2.350 101 D HA 0.418 5.423 4.640 0.607 0.000 0.245 101 D C -0.471 175.865 176.300 0.061 0.000 1.036 101 D CA -0.282 53.667 54.000 -0.087 0.000 0.848 101 D CB 3.310 44.114 40.800 0.007 0.000 1.307 101 D HN -0.301 nan 8.370 nan 0.000 0.469 102 V N 2.244 122.065 119.914 -0.155 0.000 2.588 102 V HA 0.399 4.884 4.120 0.607 0.000 0.304 102 V C -1.144 174.743 176.094 -0.345 0.000 1.042 102 V CA -0.744 61.532 62.300 -0.039 0.000 0.877 102 V CB 1.408 33.213 31.823 -0.029 0.000 0.996 102 V HN 0.439 nan 8.190 nan 0.000 0.425 103 Y N 4.252 124.294 120.300 -0.430 0.000 2.425 103 Y HA 0.721 5.634 4.550 0.605 0.000 0.344 103 Y C -0.208 175.298 175.900 -0.657 0.000 0.969 103 Y CA -0.854 56.860 58.100 -0.642 0.000 1.052 103 Y CB 2.029 39.814 38.460 -1.126 0.000 1.215 103 Y HN 0.400 nan 8.280 nan 0.000 0.451 104 L N 4.115 125.168 121.223 -0.284 0.000 2.341 104 L HA 0.745 5.450 4.340 0.607 0.000 0.278 104 L C -1.038 175.729 176.870 -0.173 0.000 1.005 104 L CA -1.177 53.520 54.840 -0.237 0.000 0.818 104 L CB 1.718 43.674 42.059 -0.170 0.000 1.259 104 L HN 0.316 nan 8.230 nan 0.000 0.418 105 V N 1.245 121.058 119.914 -0.168 0.000 2.495 105 V HA 0.701 5.186 4.120 0.607 0.000 0.298 105 V C 0.138 176.181 176.094 -0.085 0.000 1.031 105 V CA -0.380 61.846 62.300 -0.123 0.000 0.871 105 V CB 1.903 33.641 31.823 -0.142 0.000 0.988 105 V HN 0.949 nan 8.190 nan 0.000 0.432 106 T N 0.025 114.543 114.554 -0.060 0.000 2.865 106 T HA 0.484 5.199 4.350 0.607 0.000 0.294 106 T C -0.422 174.255 174.700 -0.038 0.000 1.119 106 T CA -0.802 61.274 62.100 -0.041 0.000 1.007 106 T CB 1.412 70.275 68.868 -0.007 0.000 1.225 106 T HN 0.567 nan 8.240 nan 0.000 0.515 107 H N 0.693 119.776 119.070 0.021 0.000 3.094 107 H HA 0.103 5.022 4.556 0.605 0.000 0.320 107 H C -0.024 175.324 175.328 0.032 0.000 1.000 107 H CA -0.073 55.991 56.048 0.027 0.000 1.413 107 H CB 0.530 30.302 29.762 0.015 0.000 1.405 107 H HN 0.433 nan 8.280 nan 0.000 0.586 108 L N 5.186 126.514 121.223 0.174 0.000 2.418 108 L HA 0.054 4.759 4.340 0.607 0.000 0.274 108 L C -0.149 176.796 176.870 0.125 0.000 1.135 108 L CA 0.128 55.046 54.840 0.131 0.000 0.870 108 L CB 0.195 42.324 42.059 0.116 0.000 1.154 108 L HN 0.463 nan 8.230 nan 0.000 0.462 109 M N 3.907 123.574 119.600 0.112 0.000 2.277 109 M HA 0.283 5.127 4.480 0.607 0.000 0.350 109 M C 1.375 177.724 176.300 0.081 0.000 1.180 109 M CA 0.013 55.363 55.300 0.083 0.000 1.103 109 M CB 0.970 33.611 32.600 0.068 0.000 1.577 109 M HN 0.753 nan 8.290 nan 0.000 0.459 110 G N 2.374 111.208 108.800 0.056 0.000 2.587 110 G HA2 0.124 4.449 3.960 0.607 0.000 0.217 110 G HA3 0.124 4.449 3.960 0.607 0.000 0.217 110 G C 0.326 175.258 174.900 0.054 0.000 1.240 110 G CA 1.162 46.291 45.100 0.049 0.000 0.794 110 G HN 0.833 nan 8.290 nan 0.000 0.580 111 A N -0.947 121.904 122.820 0.052 0.000 2.568 111 A HA 0.601 5.285 4.320 0.607 0.000 0.291 111 A C -1.448 176.176 177.584 0.066 0.000 1.159 111 A CA 0.149 52.220 52.037 0.056 0.000 0.679 111 A CB 0.918 19.941 19.000 0.038 0.000 1.285 111 A HN 0.430 nan 8.150 nan 0.000 0.428 112 D N -0.793 119.648 120.400 0.069 0.000 2.440 112 D HA 0.373 5.377 4.640 0.607 0.000 0.258 112 D C 0.788 177.106 176.300 0.030 0.000 1.092 112 D CA -0.697 53.345 54.000 0.069 0.000 1.016 112 D CB 0.511 41.378 40.800 0.112 0.000 1.141 112 D HN 0.312 nan 8.370 nan 0.000 0.552 113 L N -0.075 121.154 121.223 0.009 0.000 2.141 113 L HA -0.124 4.580 4.340 0.607 0.000 0.209 113 L C 1.974 178.855 176.870 0.018 0.000 1.094 113 L CA 0.774 55.612 54.840 -0.002 0.000 0.763 113 L CB -0.442 41.597 42.059 -0.033 0.000 0.908 113 L HN 0.514 nan 8.230 nan 0.000 0.437 114 N N 1.155 119.870 118.700 0.024 0.000 2.037 114 N HA -0.204 4.900 4.740 0.607 0.000 0.196 114 N C 0.451 175.990 175.510 0.049 0.000 1.034 114 N CA 1.261 54.338 53.050 0.044 0.000 0.861 114 N CB -0.190 38.323 38.487 0.044 0.000 1.039 114 N HN 0.418 nan 8.380 nan 0.000 0.427 115 N N 1.524 120.248 118.700 0.040 0.000 3.027 115 N HA 0.099 5.204 4.740 0.607 0.000 0.309 115 N C -0.121 175.413 175.510 0.041 0.000 1.222 115 N CA 0.327 53.400 53.050 0.039 0.000 1.187 115 N CB 0.073 38.579 38.487 0.032 0.000 1.458 115 N HN 0.340 nan 8.380 nan 0.000 0.535 122 L N 1.870 123.141 121.223 0.080 0.000 2.341 122 L HA 0.536 5.241 4.340 0.607 0.000 0.267 122 L C 0.271 177.189 176.870 0.081 0.000 1.009 122 L CA -0.485 54.419 54.840 0.106 0.000 0.819 122 L CB 1.859 44.019 42.059 0.167 0.000 1.323 122 L HN 0.809 nan 8.230 nan 0.000 0.425 123 T N -3.242 111.331 114.554 0.031 0.000 2.856 123 T HA 0.058 4.772 4.350 0.607 0.000 0.306 123 T C 0.754 175.509 174.700 0.090 0.000 1.062 123 T CA -0.162 61.943 62.100 0.007 0.000 1.083 123 T CB 0.548 69.351 68.868 -0.108 0.000 0.984 123 T HN 0.685 nan 8.240 nan 0.000 0.542 124 D N 0.082 120.537 120.400 0.093 0.000 2.144 124 D HA -0.134 4.870 4.640 0.607 0.000 0.199 124 D C 1.578 177.975 176.300 0.163 0.000 0.984 124 D CA 1.355 55.446 54.000 0.152 0.000 0.834 124 D CB -0.103 40.786 40.800 0.148 0.000 0.955 124 D HN 0.634 nan 8.370 nan 0.000 0.465 125 D N -1.071 119.407 120.400 0.130 0.000 2.144 125 D HA -0.149 4.856 4.640 0.607 0.000 0.200 125 D C 1.693 178.189 176.300 0.326 0.000 0.978 125 D CA 0.806 54.915 54.000 0.182 0.000 0.833 125 D CB -0.222 40.654 40.800 0.127 0.000 0.961 125 D HN 0.398 nan 8.370 nan 0.000 0.470 126 H N 0.736 119.894 119.070 0.147 0.000 2.353 126 H HA -0.056 4.865 4.556 0.608 0.000 0.300 126 H C 2.366 177.795 175.328 0.168 0.000 1.090 126 H CA 0.430 56.578 56.048 0.166 0.000 1.327 126 H CB -0.435 29.400 29.762 0.122 0.000 1.383 126 H HN -0.030 nan 8.280 nan 0.000 0.508 127 V N 0.635 120.721 119.914 0.287 0.000 2.358 127 V HA -0.259 4.225 4.120 0.607 0.000 0.246 127 V C 2.292 178.551 176.094 0.275 0.000 1.047 127 V CA 1.706 64.154 62.300 0.246 0.000 1.035 127 V CB -0.510 31.463 31.823 0.251 0.000 0.658 127 V HN 0.421 nan 8.190 nan 0.000 0.452 128 Q N -0.947 118.988 119.800 0.224 0.000 2.045 128 Q HA -0.271 4.433 4.340 0.607 0.000 0.206 128 Q C 2.185 178.373 176.000 0.312 0.000 0.991 128 Q CA 2.416 58.316 55.803 0.160 0.000 0.851 128 Q CB -0.344 28.407 28.738 0.020 0.000 0.911 128 Q HN 0.629 nan 8.270 nan 0.000 0.418 129 F N 0.684 120.590 119.950 -0.073 0.000 2.186 129 F HA -0.107 4.785 4.527 0.609 0.000 0.299 129 F C 1.688 177.373 175.800 -0.191 0.000 1.090 129 F CA 1.103 58.831 58.000 -0.453 0.000 1.307 129 F CB -0.128 38.604 39.000 -0.446 0.000 1.019 129 F HN -0.023 nan 8.300 nan 0.000 0.489 130 L N -0.563 120.582 121.223 -0.131 0.000 2.072 130 L HA -0.194 4.511 4.340 0.607 0.000 0.205 130 L C 2.398 179.170 176.870 -0.164 0.000 1.079 130 L CA 0.490 55.184 54.840 -0.243 0.000 0.752 130 L CB -0.604 41.393 42.059 -0.104 0.000 0.906 130 L HN 0.049 nan 8.230 nan 0.000 0.436 131 I N -0.775 119.809 120.570 0.024 0.000 2.286 131 I HA -0.318 4.216 4.170 0.607 0.000 0.248 131 I C 2.502 178.519 176.117 -0.166 0.000 1.115 131 I CA 1.547 62.884 61.300 0.061 0.000 1.392 131 I CB -1.279 36.928 38.000 0.344 0.000 1.065 131 I HN 0.251 nan 8.210 nan 0.000 0.418 132 Y N 2.220 122.284 120.300 -0.393 0.000 2.081 132 Y HA -0.316 4.600 4.550 0.610 0.000 0.280 132 Y C 2.776 178.388 175.900 -0.480 0.000 1.163 132 Y CA 2.107 59.746 58.100 -0.769 0.000 1.135 132 Y CB -0.457 37.694 38.460 -0.515 0.000 0.970 132 Y HN 0.239 nan 8.280 nan 0.000 0.498 133 Q N -0.168 119.337 119.800 -0.491 0.000 2.084 133 Q HA -0.167 4.537 4.340 0.607 0.000 0.202 133 Q C 2.357 178.114 176.000 -0.406 0.000 0.978 133 Q CA 2.060 57.574 55.803 -0.481 0.000 0.844 133 Q CB -0.222 28.213 28.738 -0.504 0.000 0.898 133 Q HN 0.581 nan 8.270 nan 0.000 0.426 134 I N 0.589 120.952 120.570 -0.346 0.000 2.163 134 I HA -0.323 4.212 4.170 0.607 0.000 0.243 134 I C 2.157 178.089 176.117 -0.308 0.000 1.085 134 I CA 1.230 62.361 61.300 -0.283 0.000 1.347 134 I CB -0.325 37.546 38.000 -0.214 0.000 1.044 134 I HN 0.197 nan 8.210 nan 0.000 0.408 135 L N 0.147 121.157 121.223 -0.355 0.000 2.083 135 L HA -0.198 4.506 4.340 0.607 0.000 0.209 135 L C 2.773 179.427 176.870 -0.360 0.000 1.083 135 L CA 1.242 55.884 54.840 -0.330 0.000 0.752 135 L CB -0.557 41.297 42.059 -0.342 0.000 0.899 135 L HN 0.216 nan 8.230 nan 0.000 0.433 136 R N 0.261 120.464 120.500 -0.494 0.000 2.066 136 R HA -0.130 4.574 4.340 0.607 0.000 0.232 136 R C 2.304 178.428 176.300 -0.292 0.000 1.131 136 R CA 1.505 57.376 56.100 -0.382 0.000 0.955 136 R CB -0.539 29.457 30.300 -0.507 0.000 0.851 136 R HN 0.353 nan 8.270 nan 0.000 0.432 137 G N 1.112 109.711 108.800 -0.335 0.000 2.440 137 G HA2 -0.268 4.057 3.960 0.607 0.000 0.218 137 G HA3 -0.268 4.057 3.960 0.607 0.000 0.218 137 G C 1.279 175.978 174.900 -0.335 0.000 1.154 137 G CA 0.655 45.481 45.100 -0.457 0.000 0.767 137 G HN 0.286 nan 8.290 nan 0.000 0.552 138 L N 0.810 121.844 121.223 -0.315 0.000 2.093 138 L HA 0.122 4.826 4.340 0.607 0.000 0.208 138 L C 2.712 179.355 176.870 -0.378 0.000 1.085 138 L CA 2.159 56.757 54.840 -0.404 0.000 0.755 138 L CB -0.499 41.300 42.059 -0.434 0.000 0.904 138 L HN 0.302 nan 8.230 nan 0.000 0.435 139 K N -1.509 118.758 120.400 -0.221 0.000 2.059 139 K HA -0.319 4.365 4.320 0.607 0.000 0.212 139 K C 2.300 178.877 176.600 -0.039 0.000 1.050 139 K CA 2.301 58.540 56.287 -0.080 0.000 0.927 139 K CB -0.583 31.898 32.500 -0.032 0.000 0.714 139 K HN 0.405 nan 8.250 nan 0.000 0.447 140 Y N 1.173 121.338 120.300 -0.224 0.000 2.145 140 Y HA -0.174 4.739 4.550 0.604 0.000 0.286 140 Y C 1.910 177.740 175.900 -0.117 0.000 1.145 140 Y CA 1.875 59.854 58.100 -0.201 0.000 1.148 140 Y CB -0.142 38.006 38.460 -0.519 0.000 0.981 140 Y HN 0.032 nan 8.280 nan 0.000 0.507 141 I N -0.464 120.059 120.570 -0.080 0.000 2.179 141 I HA -0.365 4.170 4.170 0.607 0.000 0.242 141 I C 2.266 178.397 176.117 0.024 0.000 1.088 141 I CA 1.838 63.103 61.300 -0.058 0.000 1.357 141 I CB -0.600 37.395 38.000 -0.008 0.000 1.051 141 I HN 0.356 nan 8.210 nan 0.000 0.409 142 H N -0.180 118.852 119.070 -0.062 0.000 2.423 142 H HA -0.122 4.795 4.556 0.602 0.000 0.297 142 H C 2.496 177.791 175.328 -0.055 0.000 1.075 142 H CA 1.180 57.207 56.048 -0.036 0.000 1.342 142 H CB 0.095 29.852 29.762 -0.008 0.000 1.395 142 H HN 0.390 nan 8.280 nan 0.000 0.530 143 S N 0.651 116.371 115.700 0.034 0.000 2.447 143 S HA -0.044 4.791 4.470 0.607 0.000 0.233 143 S C 1.997 176.567 174.600 -0.049 0.000 1.006 143 S CA 0.628 58.814 58.200 -0.023 0.000 0.957 143 S CB 0.027 63.194 63.200 -0.055 0.000 0.773 143 S HN 0.392 nan 8.310 nan 0.000 0.507 144 A N 1.071 123.840 122.820 -0.086 0.000 2.337 144 A HA 0.291 4.976 4.320 0.607 0.000 0.227 144 A C 0.300 177.906 177.584 0.036 0.000 1.259 144 A CA 0.183 52.203 52.037 -0.028 0.000 0.870 144 A CB -0.438 18.510 19.000 -0.086 0.000 0.927 144 A HN 0.370 nan 8.150 nan 0.000 0.497 145 D N -0.904 119.509 120.400 0.021 0.000 2.723 145 D HA -0.155 4.849 4.640 0.607 0.000 0.236 145 D C -0.305 176.018 176.300 0.037 0.000 1.138 145 D CA 1.087 55.095 54.000 0.012 0.000 0.676 145 D CB -1.636 39.165 40.800 0.001 0.000 1.069 145 D HN 0.566 nan 8.370 nan 0.000 0.430 146 I N 0.389 120.994 120.570 0.059 0.000 2.460 146 I HA 0.389 4.924 4.170 0.607 0.000 0.298 146 I C 0.786 176.973 176.117 0.116 0.000 0.989 146 I CA -0.883 60.462 61.300 0.076 0.000 1.173 146 I CB 1.647 39.673 38.000 0.044 0.000 1.338 146 I HN -0.143 nan 8.210 nan 0.000 0.456 147 I N 4.790 125.416 120.570 0.093 0.000 2.354 147 I HA 0.187 4.721 4.170 0.607 0.000 0.292 147 I C 1.114 177.336 176.117 0.175 0.000 0.989 147 I CA -0.541 60.849 61.300 0.151 0.000 1.188 147 I CB 1.513 39.586 38.000 0.123 0.000 1.342 147 I HN 0.696 nan 8.210 nan 0.000 0.457 148 H N 7.145 126.307 119.070 0.153 0.000 2.299 148 H HA -0.013 4.907 4.556 0.607 0.000 0.302 148 H C 1.083 176.450 175.328 0.065 0.000 1.078 148 H CA 2.055 58.150 56.048 0.077 0.000 1.323 148 H CB 0.453 30.240 29.762 0.043 0.000 1.381 148 H HN 0.649 nan 8.280 nan 0.000 0.498 149 R N -1.108 119.566 120.500 0.289 0.000 3.749 149 R HA -0.131 4.574 4.340 0.607 0.000 0.476 149 R C -0.542 175.877 176.300 0.198 0.000 0.814 149 R CA 1.390 57.594 56.100 0.173 0.000 1.494 149 R CB -1.317 29.035 30.300 0.088 0.000 2.164 149 R HN 0.369 nan 8.270 nan 0.000 0.473 150 D N 0.691 121.340 120.400 0.415 0.000 2.819 150 D HA 0.222 5.226 4.640 0.607 0.000 0.326 150 D C -0.176 176.275 176.300 0.251 0.000 1.408 150 D CA -0.118 54.054 54.000 0.288 0.000 0.811 150 D CB 0.251 41.162 40.800 0.185 0.000 1.148 150 D HN 0.128 nan 8.370 nan 0.000 0.457 151 L N 1.757 123.020 121.223 0.066 0.000 2.462 151 L HA 0.193 4.897 4.340 0.607 0.000 0.272 151 L C 0.664 177.441 176.870 -0.155 0.000 1.166 151 L CA 0.645 55.352 54.840 -0.221 0.000 0.880 151 L CB 0.238 42.143 42.059 -0.257 0.000 1.142 151 L HN 0.023 nan 8.230 nan 0.000 0.473 152 K N 2.152 122.383 120.400 -0.283 0.000 2.642 152 K HA 0.379 5.064 4.320 0.607 0.000 0.290 152 K C -2.802 173.553 176.600 -0.409 0.000 1.006 152 K CA -1.522 54.409 56.287 -0.593 0.000 0.869 152 K CB 1.164 33.391 32.500 -0.456 0.000 1.499 152 K HN -0.092 nan 8.250 nan 0.000 0.403 153 P HA -0.254 nan 4.420 nan 0.000 0.216 153 P C 1.123 178.375 177.300 -0.081 0.000 1.150 153 P CA 1.990 64.977 63.100 -0.189 0.000 0.843 153 P CB 0.043 31.682 31.700 -0.102 0.000 0.787 154 S N -2.225 113.447 115.700 -0.046 0.000 2.515 154 S HA -0.022 4.813 4.470 0.607 0.000 0.231 154 S C 1.446 176.141 174.600 0.157 0.000 0.987 154 S CA 0.634 58.875 58.200 0.067 0.000 0.936 154 S CB -0.958 62.282 63.200 0.066 0.000 0.766 154 S HN 0.071 nan 8.310 nan 0.000 0.528 155 N N 1.242 119.963 118.700 0.035 0.000 2.313 155 N HA 0.342 5.447 4.740 0.607 0.000 0.207 155 N C -0.787 174.671 175.510 -0.086 0.000 1.141 155 N CA 0.156 53.205 53.050 -0.003 0.000 0.830 155 N CB 0.119 38.614 38.487 0.014 0.000 1.008 155 N HN 0.487 nan 8.380 nan 0.000 0.481 156 L N 0.482 121.666 121.223 -0.064 0.000 2.349 156 L HA 0.612 5.317 4.340 0.607 0.000 0.278 156 L C -0.212 176.628 176.870 -0.050 0.000 0.996 156 L CA -0.942 53.841 54.840 -0.095 0.000 0.825 156 L CB 1.870 43.858 42.059 -0.117 0.000 1.243 156 L HN -0.143 nan 8.230 nan 0.000 0.412 157 A N 3.878 126.657 122.820 -0.067 0.000 2.290 157 A HA 0.794 5.479 4.320 0.607 0.000 0.310 157 A C -0.510 177.044 177.584 -0.050 0.000 1.202 157 A CA -0.428 51.594 52.037 -0.025 0.000 0.837 157 A CB 1.042 20.021 19.000 -0.035 0.000 1.139 157 A HN 0.428 nan 8.150 nan 0.000 0.509 158 V N 4.145 124.041 119.914 -0.029 0.000 2.525 158 V HA 0.287 4.772 4.120 0.607 0.000 0.299 158 V C -0.265 175.816 176.094 -0.021 0.000 1.034 158 V CA -1.047 61.223 62.300 -0.050 0.000 0.863 158 V CB 1.459 33.246 31.823 -0.060 0.000 0.999 158 V HN 1.086 nan 8.190 nan 0.000 0.423 159 N N 3.342 122.027 118.700 -0.024 0.000 2.364 159 N HA 0.163 5.268 4.740 0.607 0.000 0.264 159 N C 0.960 176.473 175.510 0.005 0.000 1.263 159 N CA -0.217 52.831 53.050 -0.003 0.000 0.959 159 N CB 0.409 38.891 38.487 -0.008 0.000 1.204 159 N HN 0.749 nan 8.380 nan 0.000 0.550 160 E N -1.867 118.343 120.200 0.016 0.000 2.265 160 E HA -0.187 4.527 4.350 0.607 0.000 0.196 160 E C -0.037 176.580 176.600 0.029 0.000 0.996 160 E CA 1.038 57.452 56.400 0.024 0.000 0.832 160 E CB -0.276 29.441 29.700 0.029 0.000 0.756 160 E HN 0.515 nan 8.360 nan 0.000 0.491 161 D N -0.051 120.369 120.400 0.033 0.000 2.352 161 D HA 0.039 5.043 4.640 0.607 0.000 0.232 161 D C 0.036 176.399 176.300 0.106 0.000 1.055 161 D CA 0.122 54.155 54.000 0.055 0.000 0.891 161 D CB -0.129 40.703 40.800 0.054 0.000 0.897 161 D HN 0.252 nan 8.370 nan 0.000 0.529 162 C N 0.303 119.637 119.300 0.057 0.000 4.400 162 C HA -0.192 4.632 4.460 0.607 0.000 0.275 162 C C 0.508 175.502 174.990 0.008 0.000 1.391 162 C CA -0.298 58.746 59.018 0.043 0.000 1.816 162 C CB -2.478 25.318 27.740 0.094 0.000 1.404 162 C HN 0.388 nan 8.230 nan 0.000 0.754 163 E N -0.046 120.165 120.200 0.017 0.000 2.360 163 E HA 0.460 5.174 4.350 0.607 0.000 0.269 163 E C -0.096 176.412 176.600 -0.153 0.000 1.022 163 E CA 0.086 56.437 56.400 -0.081 0.000 0.887 163 E CB 0.857 30.543 29.700 -0.023 0.000 0.990 163 E HN 0.582 nan 8.360 nan 0.000 0.426 164 L N 2.928 124.014 121.223 -0.229 0.000 2.365 164 L HA 0.469 5.173 4.340 0.607 0.000 0.273 164 L C -1.200 175.567 176.870 -0.172 0.000 1.000 164 L CA -0.567 54.147 54.840 -0.210 0.000 0.819 164 L CB 1.098 42.987 42.059 -0.285 0.000 1.284 164 L HN 0.400 nan 8.230 nan 0.000 0.418 165 K N 5.485 125.802 120.400 -0.138 0.000 2.422 165 K HA 0.533 5.217 4.320 0.607 0.000 0.251 165 K C -1.230 175.291 176.600 -0.132 0.000 0.933 165 K CA -0.681 55.532 56.287 -0.123 0.000 0.798 165 K CB 2.629 35.070 32.500 -0.098 0.000 1.238 165 K HN 0.503 nan 8.250 nan 0.000 0.428 166 I N 4.890 125.383 120.570 -0.129 0.000 2.474 166 I HA 0.209 4.744 4.170 0.607 0.000 0.287 166 I C 0.254 176.317 176.117 -0.089 0.000 1.048 166 I CA -0.361 60.863 61.300 -0.126 0.000 1.383 166 I CB 0.342 38.265 38.000 -0.129 0.000 1.412 166 I HN 0.476 nan 8.210 nan 0.000 0.531 167 L N 3.092 124.257 121.223 -0.096 0.000 2.192 167 L HA 0.816 5.521 4.340 0.607 0.000 0.250 167 L C -1.087 175.797 176.870 0.023 0.000 1.114 167 L CA -0.806 53.963 54.840 -0.117 0.000 1.065 167 L CB 1.352 43.201 42.059 -0.350 0.000 1.609 167 L HN 0.277 nan 8.230 nan 0.000 0.495 168 D N -0.473 119.855 120.400 -0.120 0.000 2.375 168 D HA 0.384 5.388 4.640 0.607 0.000 0.241 168 D C -0.905 175.344 176.300 -0.084 0.000 1.361 168 D CA -0.276 53.689 54.000 -0.059 0.000 0.995 168 D CB 0.959 41.676 40.800 -0.137 0.000 1.312 168 D HN 0.313 nan 8.370 nan 0.000 0.576 184 A N 2.463 124.530 122.820 -1.255 0.000 2.409 184 A HA 0.564 5.249 4.320 0.607 0.000 0.267 184 A C 1.448 178.785 177.584 -0.412 0.000 1.127 184 A CA 0.696 52.183 52.037 -0.916 0.000 0.795 184 A CB 0.645 18.819 19.000 -1.376 0.000 1.061 184 A HN 0.907 nan 8.150 nan 0.000 0.502 185 T N 1.588 116.064 114.554 -0.129 0.000 2.680 185 T HA -0.281 4.433 4.350 0.607 0.000 0.268 185 T C 2.067 176.839 174.700 0.119 0.000 1.033 185 T CA 2.276 64.416 62.100 0.067 0.000 1.152 185 T CB -0.297 68.588 68.868 0.027 0.000 0.859 185 T HN 0.856 nan 8.240 nan 0.000 0.452 186 R N -0.308 120.184 120.500 -0.013 0.000 2.193 186 R HA -0.113 4.591 4.340 0.607 0.000 0.229 186 R C 1.816 178.217 176.300 0.168 0.000 1.110 186 R CA 1.329 57.448 56.100 0.031 0.000 0.988 186 R CB -0.475 29.834 30.300 0.015 0.000 0.871 186 R HN 0.403 nan 8.270 nan 0.000 0.458 187 W N 0.398 121.703 121.300 0.008 0.000 2.465 187 W HA -0.030 4.994 4.660 0.608 0.000 0.268 187 W C 0.766 177.097 176.519 -0.313 0.000 1.242 187 W CA 0.307 57.545 57.345 -0.179 0.000 1.248 187 W CB -0.580 28.658 29.460 -0.370 0.000 1.118 187 W HN 0.163 nan 8.180 nan 0.000 0.587 188 Y N -0.430 120.106 120.300 0.395 0.000 2.458 188 Y HA 0.235 5.149 4.550 0.608 0.000 0.256 188 Y C 1.277 177.402 175.900 0.374 0.000 1.159 188 Y CA -0.249 58.064 58.100 0.355 0.000 1.261 188 Y CB -0.207 38.391 38.460 0.230 0.000 1.119 188 Y HN -0.424 nan 8.280 nan 0.000 0.524 189 R N 1.164 121.856 120.500 0.319 0.000 2.459 189 R HA 0.551 5.255 4.340 0.607 0.000 0.281 189 R C 0.184 176.459 176.300 -0.041 0.000 1.050 189 R CA -0.366 55.811 56.100 0.129 0.000 1.055 189 R CB 0.984 31.255 30.300 -0.049 0.000 1.045 189 R HN 0.147 nan 8.270 nan 0.000 0.495 190 A N 4.411 127.079 122.820 -0.254 0.000 2.462 190 A HA 0.184 4.868 4.320 0.607 0.000 0.243 190 A C -1.287 175.879 177.584 -0.696 0.000 1.076 190 A CA -1.122 50.446 52.037 -0.781 0.000 0.773 190 A CB 0.065 18.838 19.000 -0.379 0.000 1.010 190 A HN 0.486 nan 8.150 nan 0.000 0.493 191 P HA -0.211 nan 4.420 nan 0.000 0.218 191 P C 1.088 178.197 177.300 -0.318 0.000 1.149 191 P CA 1.538 64.301 63.100 -0.562 0.000 0.817 191 P CB 0.045 31.382 31.700 -0.605 0.000 0.785 192 E N 0.590 120.645 120.200 -0.242 0.000 2.204 192 E HA -0.154 4.560 4.350 0.607 0.000 0.195 192 E C 2.089 178.707 176.600 0.030 0.000 0.990 192 E CA 1.013 57.412 56.400 -0.001 0.000 0.821 192 E CB -1.186 28.678 29.700 0.273 0.000 0.750 192 E HN 0.318 nan 8.360 nan 0.000 0.477 193 I N 0.385 120.869 120.570 -0.144 0.000 2.353 193 I HA -0.188 4.347 4.170 0.607 0.000 0.248 193 I C 2.569 178.594 176.117 -0.152 0.000 1.119 193 I CA 0.653 61.836 61.300 -0.195 0.000 1.417 193 I CB -0.233 37.541 38.000 -0.376 0.000 1.078 193 I HN 0.023 nan 8.210 nan 0.000 0.421 194 M N -0.078 119.395 119.600 -0.211 0.000 2.108 194 M HA -0.206 4.639 4.480 0.607 0.000 0.261 194 M C 2.265 178.511 176.300 -0.089 0.000 1.066 194 M CA 1.720 56.898 55.300 -0.203 0.000 1.107 194 M CB -1.130 31.339 32.600 -0.219 0.000 1.356 194 M HN 0.224 nan 8.290 nan 0.000 0.406 195 L N 0.701 121.878 121.223 -0.077 0.000 2.610 195 L HA 0.052 4.757 4.340 0.607 0.000 0.232 195 L C 0.849 177.735 176.870 0.026 0.000 1.149 195 L CA 0.765 55.578 54.840 -0.045 0.000 0.872 195 L CB -0.768 41.267 42.059 -0.040 0.000 0.992 195 L HN 0.534 nan 8.230 nan 0.000 0.447 196 N N -1.021 117.713 118.700 0.056 0.000 2.754 196 N HA -0.276 4.828 4.740 0.607 0.000 0.248 196 N C -0.587 175.040 175.510 0.195 0.000 1.093 196 N CA 0.130 53.240 53.050 0.100 0.000 0.699 196 N CB -0.835 37.690 38.487 0.064 0.000 1.016 196 N HN 0.386 nan 8.380 nan 0.000 0.552 197 W N 1.616 122.932 121.300 0.026 0.000 2.308 197 W HA 0.179 5.206 4.660 0.612 0.000 0.324 197 W C 1.282 177.832 176.519 0.052 0.000 1.387 197 W CA -0.140 57.231 57.345 0.044 0.000 1.250 197 W CB 0.072 29.572 29.460 0.066 0.000 1.257 197 W HN 0.204 nan 8.180 nan 0.000 0.554 198 M N 4.021 123.564 119.600 -0.094 0.000 2.476 198 M HA -0.143 4.701 4.480 0.607 0.000 0.262 198 M C 0.664 176.334 176.300 -1.051 0.000 1.079 198 M CA 1.198 56.192 55.300 -0.509 0.000 1.104 198 M CB -0.122 32.157 32.600 -0.535 0.000 1.409 198 M HN 0.360 nan 8.290 nan 0.000 0.467 199 H N -0.921 117.421 119.070 -1.213 0.000 2.467 199 H HA 0.126 5.045 4.556 0.606 0.000 0.275 199 H C -0.673 173.694 175.328 -1.602 0.000 1.131 199 H CA -0.461 54.837 56.048 -1.249 0.000 0.989 199 H CB -0.685 28.571 29.762 -0.842 0.000 1.696 199 H HN 0.302 nan 8.280 nan 0.000 0.574 200 Y N 1.434 121.052 120.300 -1.138 0.000 2.459 200 Y HA 0.133 5.046 4.550 0.606 0.000 0.349 200 Y C 0.359 176.018 175.900 -0.402 0.000 1.266 200 Y CA -0.942 56.748 58.100 -0.683 0.000 1.483 200 Y CB 0.387 38.711 38.460 -0.227 0.000 1.362 200 Y HN 0.161 nan 8.280 nan 0.000 0.628 201 N N -1.102 117.621 118.700 0.037 0.000 3.439 201 N HA 0.232 5.336 4.740 0.607 0.000 0.343 201 N C 0.156 175.709 175.510 0.072 0.000 1.597 201 N CA -0.772 52.266 53.050 -0.021 0.000 0.733 201 N CB 0.407 38.853 38.487 -0.068 0.000 1.973 201 N HN 0.655 nan 8.380 nan 0.000 0.646 202 Q N -0.728 119.027 119.800 -0.074 0.000 2.234 202 Q HA -0.138 4.566 4.340 0.607 0.000 0.206 202 Q C 1.101 177.083 176.000 -0.030 0.000 0.980 202 Q CA 2.001 57.661 55.803 -0.239 0.000 0.869 202 Q CB -0.656 27.661 28.738 -0.700 0.000 0.912 202 Q HN 0.871 nan 8.270 nan 0.000 0.436 203 T N -1.334 113.263 114.554 0.071 0.000 3.025 203 T HA -0.068 4.646 4.350 0.607 0.000 0.270 203 T C 1.929 176.767 174.700 0.229 0.000 1.126 203 T CA 0.948 63.152 62.100 0.174 0.000 1.105 203 T CB -0.600 68.374 68.868 0.177 0.000 0.884 203 T HN 0.280 nan 8.240 nan 0.000 0.522 204 V N -0.422 119.608 119.914 0.192 0.000 2.594 204 V HA -0.085 4.399 4.120 0.607 0.000 0.253 204 V C 1.996 178.239 176.094 0.248 0.000 1.069 204 V CA 1.839 64.243 62.300 0.173 0.000 1.082 204 V CB -0.699 31.131 31.823 0.012 0.000 0.680 204 V HN 0.246 nan 8.190 nan 0.000 0.469 205 D N 0.361 120.918 120.400 0.262 0.000 2.194 205 D HA 0.039 5.043 4.640 0.607 0.000 0.204 205 D C 2.207 178.641 176.300 0.223 0.000 0.964 205 D CA 1.079 55.230 54.000 0.251 0.000 0.846 205 D CB 0.025 41.016 40.800 0.319 0.000 0.962 205 D HN 0.411 nan 8.370 nan 0.000 0.490 206 I N 0.393 121.118 120.570 0.258 0.000 2.202 206 I HA -0.222 4.312 4.170 0.607 0.000 0.242 206 I C 2.426 178.674 176.117 0.218 0.000 1.091 206 I CA 0.724 62.144 61.300 0.201 0.000 1.368 206 I CB -0.889 37.230 38.000 0.199 0.000 1.058 206 I HN 0.267 nan 8.210 nan 0.000 0.410 207 W N 2.348 123.725 121.300 0.128 0.000 2.290 207 W HA -0.324 4.699 4.660 0.605 0.000 0.323 207 W C 2.673 179.294 176.519 0.171 0.000 1.260 207 W CA 2.421 59.854 57.345 0.147 0.000 1.266 207 W CB -0.418 29.120 29.460 0.129 0.000 1.149 207 W HN 0.134 nan 8.180 nan 0.000 0.482 208 S N 0.554 116.486 115.700 0.387 0.000 2.370 208 S HA -0.212 4.623 4.470 0.607 0.000 0.226 208 S C 1.803 176.493 174.600 0.150 0.000 1.033 208 S CA 1.844 60.228 58.200 0.306 0.000 1.011 208 S CB -0.925 62.429 63.200 0.255 0.000 0.852 208 S HN 0.160 nan 8.310 nan 0.000 0.457 209 V N 1.814 121.773 119.914 0.076 0.000 2.343 209 V HA -0.163 4.321 4.120 0.607 0.000 0.247 209 V C 2.667 178.758 176.094 -0.005 0.000 1.051 209 V CA 1.927 64.238 62.300 0.019 0.000 1.036 209 V CB -1.596 30.230 31.823 0.005 0.000 0.654 209 V HN 0.598 nan 8.190 nan 0.000 0.451 210 G N -1.113 107.653 108.800 -0.057 0.000 2.440 210 G HA2 -0.291 4.033 3.960 0.607 0.000 0.218 210 G HA3 -0.291 4.033 3.960 0.607 0.000 0.218 210 G C 1.729 176.534 174.900 -0.158 0.000 1.154 210 G CA 1.418 46.430 45.100 -0.147 0.000 0.767 210 G HN 0.545 nan 8.290 nan 0.000 0.552 211 C N 0.296 119.520 119.300 -0.127 0.000 2.446 211 C HA 0.065 4.889 4.460 0.607 0.000 0.277 211 C C 2.854 177.916 174.990 0.121 0.000 1.275 211 C CA 0.488 59.493 59.018 -0.021 0.000 1.727 211 C CB -1.005 26.834 27.740 0.165 0.000 2.010 211 C HN 0.481 nan 8.230 nan 0.000 0.486 212 I N 0.588 121.275 120.570 0.194 0.000 2.179 212 I HA -0.312 4.223 4.170 0.607 0.000 0.242 212 I C 2.682 178.832 176.117 0.055 0.000 1.088 212 I CA 1.885 63.267 61.300 0.136 0.000 1.357 212 I CB -0.533 37.482 38.000 0.025 0.000 1.051 212 I HN 0.363 nan 8.210 nan 0.000 0.409 213 M N 0.874 120.481 119.600 0.011 0.000 2.082 213 M HA -0.271 4.574 4.480 0.607 0.000 0.258 213 M C 2.410 178.675 176.300 -0.059 0.000 1.069 213 M CA 2.374 57.667 55.300 -0.011 0.000 1.102 213 M CB -0.163 32.414 32.600 -0.038 0.000 1.336 213 M HN 0.290 nan 8.290 nan 0.000 0.404 214 A N -0.204 122.551 122.820 -0.108 0.000 1.902 214 A HA -0.253 4.431 4.320 0.607 0.000 0.217 214 A C 1.965 179.547 177.584 -0.003 0.000 1.181 214 A CA 2.088 54.057 52.037 -0.112 0.000 0.623 214 A CB -0.968 17.967 19.000 -0.107 0.000 0.818 214 A HN 0.738 nan 8.150 nan 0.000 0.443 215 E N -0.112 120.096 120.200 0.014 0.000 2.106 215 E HA -0.135 4.580 4.350 0.607 0.000 0.192 215 E C 1.853 178.485 176.600 0.054 0.000 0.984 215 E CA 0.957 57.384 56.400 0.045 0.000 0.806 215 E CB -0.191 29.580 29.700 0.119 0.000 0.750 215 E HN 0.647 nan 8.360 nan 0.000 0.458 216 L N 0.437 121.693 121.223 0.055 0.000 2.201 216 L HA -0.137 4.567 4.340 0.607 0.000 0.212 216 L C 2.391 179.299 176.870 0.064 0.000 1.105 216 L CA 0.597 55.476 54.840 0.064 0.000 0.775 216 L CB -0.285 41.819 42.059 0.074 0.000 0.913 216 L HN 0.254 nan 8.230 nan 0.000 0.440 217 L N -0.587 120.663 121.223 0.045 0.000 2.162 217 L HA -0.086 4.618 4.340 0.607 0.000 0.205 217 L C 2.568 179.475 176.870 0.062 0.000 1.086 217 L CA 1.619 56.488 54.840 0.049 0.000 0.778 217 L CB -0.459 41.602 42.059 0.003 0.000 0.928 217 L HN 0.383 nan 8.230 nan 0.000 0.446 218 T N -4.897 109.694 114.554 0.063 0.000 3.014 218 T HA 0.228 4.943 4.350 0.607 0.000 0.250 218 T C 1.488 176.199 174.700 0.018 0.000 1.060 218 T CA 0.490 62.618 62.100 0.046 0.000 1.040 218 T CB 0.723 69.616 68.868 0.042 0.000 0.971 218 T HN 0.366 nan 8.240 nan 0.000 0.497 219 G N 1.758 110.574 108.800 0.026 0.000 2.155 219 G HA2 -0.248 4.076 3.960 0.607 0.000 0.257 219 G HA3 -0.248 4.076 3.960 0.607 0.000 0.257 219 G C 0.036 174.939 174.900 0.004 0.000 0.983 219 G CA 0.129 45.243 45.100 0.022 0.000 0.676 219 G HN 0.733 nan 8.290 nan 0.000 0.528 220 R N -0.287 120.201 120.500 -0.020 0.000 2.686 220 R HA 0.499 5.204 4.340 0.607 0.000 0.283 220 R C -0.361 175.882 176.300 -0.096 0.000 0.978 220 R CA -0.649 55.411 56.100 -0.066 0.000 0.897 220 R CB 1.275 31.513 30.300 -0.102 0.000 1.192 220 R HN 0.119 nan 8.270 nan 0.000 0.457 221 T N 3.199 117.667 114.554 -0.144 0.000 2.867 221 T HA -0.027 4.688 4.350 0.607 0.000 0.297 221 T C 1.352 175.853 174.700 -0.331 0.000 0.989 221 T CA -0.080 61.886 62.100 -0.224 0.000 1.159 221 T CB 0.503 69.109 68.868 -0.437 0.000 0.928 221 T HN 0.343 nan 8.240 nan 0.000 0.538 222 L N 3.465 124.452 121.223 -0.392 0.000 2.027 222 L HA 0.222 4.927 4.340 0.607 0.000 0.206 222 L C 0.341 176.772 176.870 -0.733 0.000 1.074 222 L CA 1.702 56.143 54.840 -0.666 0.000 0.745 222 L CB -0.177 41.325 42.059 -0.928 0.000 0.898 222 L HN 0.692 nan 8.230 nan 0.000 0.433 223 F N 0.848 120.663 119.950 -0.224 0.000 2.660 223 F HA 0.370 5.261 4.527 0.606 0.000 0.352 223 F C -2.043 173.519 175.800 -0.397 0.000 1.257 223 F CA -1.590 56.297 58.000 -0.189 0.000 1.200 223 F CB 0.697 39.688 39.000 -0.014 0.000 1.473 223 F HN -0.012 nan 8.300 nan 0.000 0.561 224 P HA 0.121 nan 4.420 nan 0.000 0.220 224 P C 0.595 177.633 177.300 -0.438 0.000 1.806 224 P CA 0.172 62.563 63.100 -1.183 0.000 0.976 224 P CB 0.220 31.290 31.700 -1.051 0.000 1.952 225 G N 1.054 109.846 108.800 -0.013 0.000 2.432 225 G HA2 0.152 4.476 3.960 0.607 0.000 0.239 225 G HA3 0.152 4.476 3.960 0.607 0.000 0.239 225 G C 1.189 176.300 174.900 0.352 0.000 1.291 225 G CA -0.082 45.133 45.100 0.192 0.000 0.863 225 G HN 0.323 nan 8.290 nan 0.000 0.560 226 T N -1.612 113.078 114.554 0.227 0.000 3.088 226 T HA 0.187 4.901 4.350 0.607 0.000 0.259 226 T C 0.473 175.282 174.700 0.181 0.000 1.122 226 T CA 0.953 63.184 62.100 0.219 0.000 1.095 226 T CB -0.251 68.699 68.868 0.137 0.000 0.930 226 T HN 0.754 nan 8.240 nan 0.000 0.508 227 D N -1.748 118.763 120.400 0.186 0.000 2.865 227 D HA 0.174 5.179 4.640 0.607 0.000 0.343 227 D C 0.343 176.795 176.300 0.254 0.000 1.372 227 D CA -0.894 53.215 54.000 0.180 0.000 0.862 227 D CB -0.052 40.794 40.800 0.076 0.000 1.425 227 D HN 0.065 nan 8.370 nan 0.000 0.501 228 H N -0.912 118.169 119.070 0.018 0.000 2.436 228 H HA 0.036 4.956 4.556 0.607 0.000 0.294 228 H C 1.292 176.605 175.328 -0.024 0.000 1.048 228 H CA 0.501 56.545 56.048 -0.007 0.000 1.353 228 H CB 0.249 29.989 29.762 -0.036 0.000 1.414 228 H HN 0.216 nan 8.280 nan 0.000 0.536 229 I N 0.968 121.602 120.570 0.106 0.000 2.163 229 I HA -0.210 4.324 4.170 0.607 0.000 0.240 229 I C 2.177 178.339 176.117 0.075 0.000 1.081 229 I CA 1.243 62.574 61.300 0.052 0.000 1.353 229 I CB -1.072 36.955 38.000 0.043 0.000 1.054 229 I HN 0.219 nan 8.210 nan 0.000 0.407 230 D N 0.381 120.832 120.400 0.084 0.000 2.149 230 D HA -0.258 4.746 4.640 0.607 0.000 0.198 230 D C 2.170 178.515 176.300 0.075 0.000 0.990 230 D CA 1.281 55.330 54.000 0.081 0.000 0.839 230 D CB 0.099 40.952 40.800 0.089 0.000 0.948 230 D HN 0.191 nan 8.370 nan 0.000 0.460 231 Q N -0.257 119.596 119.800 0.088 0.000 2.030 231 Q HA -0.135 4.569 4.340 0.607 0.000 0.204 231 Q C 2.042 178.022 176.000 -0.034 0.000 0.986 231 Q CA 1.359 57.197 55.803 0.058 0.000 0.843 231 Q CB -0.642 28.134 28.738 0.063 0.000 0.904 231 Q HN 0.413 nan 8.270 nan 0.000 0.420 232 L N 0.321 121.521 121.223 -0.038 0.000 2.141 232 L HA -0.086 4.619 4.340 0.607 0.000 0.209 232 L C 2.082 178.931 176.870 -0.035 0.000 1.094 232 L CA 1.791 56.587 54.840 -0.074 0.000 0.763 232 L CB -0.469 41.569 42.059 -0.036 0.000 0.908 232 L HN 0.132 nan 8.230 nan 0.000 0.437 233 K N -0.453 119.960 120.400 0.022 0.000 2.026 233 K HA -0.148 4.536 4.320 0.607 0.000 0.208 233 K C 2.067 178.678 176.600 0.019 0.000 1.048 233 K CA 1.867 58.178 56.287 0.040 0.000 0.929 233 K CB -0.298 32.239 32.500 0.061 0.000 0.713 233 K HN 0.386 nan 8.250 nan 0.000 0.439 234 L N 0.576 121.812 121.223 0.022 0.000 2.093 234 L HA -0.168 4.537 4.340 0.607 0.000 0.208 234 L C 2.394 179.262 176.870 -0.004 0.000 1.085 234 L CA 0.842 55.726 54.840 0.073 0.000 0.755 234 L CB -0.320 41.830 42.059 0.150 0.000 0.904 234 L HN 0.164 nan 8.230 nan 0.000 0.435 235 I N -0.262 120.136 120.570 -0.287 0.000 2.202 235 I HA -0.298 4.236 4.170 0.607 0.000 0.242 235 I C 2.341 178.380 176.117 -0.129 0.000 1.091 235 I CA 1.382 62.330 61.300 -0.588 0.000 1.368 235 I CB -0.167 37.504 38.000 -0.549 0.000 1.058 235 I HN 0.193 nan 8.210 nan 0.000 0.410 236 L N 0.008 121.198 121.223 -0.054 0.000 2.201 236 L HA -0.168 4.537 4.340 0.607 0.000 0.212 236 L C 2.678 179.583 176.870 0.059 0.000 1.105 236 L CA 0.872 55.723 54.840 0.019 0.000 0.775 236 L CB -0.628 41.436 42.059 0.009 0.000 0.913 236 L HN 0.235 nan 8.230 nan 0.000 0.440 237 R N 0.439 120.975 120.500 0.059 0.000 2.096 237 R HA -0.236 4.469 4.340 0.607 0.000 0.240 237 R C 2.296 178.660 176.300 0.106 0.000 1.139 237 R CA 1.789 57.933 56.100 0.073 0.000 0.952 237 R CB -0.189 30.151 30.300 0.068 0.000 0.854 237 R HN 0.217 nan 8.270 nan 0.000 0.436 238 L N 0.104 121.435 121.223 0.180 0.000 2.049 238 L HA -0.071 4.633 4.340 0.607 0.000 0.203 238 L C 2.090 179.125 176.870 0.275 0.000 1.074 238 L CA 1.448 56.409 54.840 0.202 0.000 0.749 238 L CB -0.052 42.201 42.059 0.324 0.000 0.907 238 L HN 0.166 nan 8.230 nan 0.000 0.439 239 V N -2.445 117.651 119.914 0.304 0.000 3.608 239 V HA 0.537 5.021 4.120 0.607 0.000 0.269 239 V C 0.967 177.185 176.094 0.207 0.000 1.245 239 V CA 0.192 62.697 62.300 0.342 0.000 1.138 239 V CB -1.228 30.845 31.823 0.418 0.000 0.841 239 V HN 0.626 nan 8.190 nan 0.000 0.451 240 G N 1.018 109.904 108.800 0.143 0.000 2.730 240 G HA2 -0.034 4.291 3.960 0.607 0.000 0.686 240 G HA3 -0.034 4.291 3.960 0.607 0.000 0.686 240 G C -0.222 174.711 174.900 0.055 0.000 1.343 240 G CA -0.253 44.899 45.100 0.087 0.000 0.826 240 G HN 1.400 nan 8.290 nan 0.000 0.582 241 T N -0.068 114.503 114.554 0.028 0.000 2.898 241 T HA 0.566 5.281 4.350 0.607 0.000 0.301 241 T C -1.917 172.785 174.700 0.003 0.000 1.049 241 T CA -0.689 61.414 62.100 0.005 0.000 1.095 241 T CB 1.146 70.006 68.868 -0.014 0.000 0.976 241 T HN 0.529 nan 8.240 nan 0.000 0.539 242 P HA 0.195 nan 4.420 nan 0.000 0.261 242 P C 0.654 177.945 177.300 -0.015 0.000 1.173 242 P CA 0.324 63.412 63.100 -0.020 0.000 0.760 242 P CB 0.052 31.728 31.700 -0.039 0.000 0.783 243 G N 1.889 110.683 108.800 -0.011 0.000 2.588 243 G HA2 0.356 4.681 3.960 0.607 0.000 0.281 243 G HA3 0.356 4.681 3.960 0.607 0.000 0.281 243 G C 1.112 176.002 174.900 -0.018 0.000 1.236 243 G CA -0.002 45.093 45.100 -0.009 0.000 0.969 243 G HN 0.481 nan 8.290 nan 0.000 0.504 244 A N -0.948 121.863 122.820 -0.015 0.000 1.933 244 A HA -0.061 4.623 4.320 0.607 0.000 0.218 244 A C 2.064 179.635 177.584 -0.022 0.000 1.175 244 A CA 2.142 54.168 52.037 -0.018 0.000 0.628 244 A CB -0.532 18.461 19.000 -0.013 0.000 0.814 244 A HN 0.789 nan 8.150 nan 0.000 0.444 245 E N -0.713 119.477 120.200 -0.018 0.000 2.077 245 E HA -0.188 4.526 4.350 0.607 0.000 0.193 245 E C 1.842 178.422 176.600 -0.034 0.000 0.989 245 E CA 1.321 57.710 56.400 -0.019 0.000 0.800 245 E CB -0.181 29.514 29.700 -0.009 0.000 0.746 245 E HN 0.428 nan 8.360 nan 0.000 0.452 246 L N 0.664 121.862 121.223 -0.042 0.000 2.072 246 L HA -0.021 4.684 4.340 0.607 0.000 0.205 246 L C 2.092 178.906 176.870 -0.093 0.000 1.079 246 L CA 1.377 56.173 54.840 -0.074 0.000 0.752 246 L CB -0.501 41.517 42.059 -0.068 0.000 0.906 246 L HN 0.255 nan 8.230 nan 0.000 0.436 247 L N -0.506 120.676 121.223 -0.068 0.000 2.127 247 L HA -0.243 4.461 4.340 0.607 0.000 0.211 247 L C 2.404 179.234 176.870 -0.067 0.000 1.089 247 L CA 1.312 56.112 54.840 -0.068 0.000 0.757 247 L CB -0.366 41.666 42.059 -0.046 0.000 0.899 247 L HN 0.268 nan 8.230 nan 0.000 0.434 248 K N -0.226 120.141 120.400 -0.055 0.000 2.360 248 K HA -0.150 4.534 4.320 0.607 0.000 0.201 248 K C 1.516 178.081 176.600 -0.058 0.000 1.046 248 K CA 0.885 57.145 56.287 -0.045 0.000 0.945 248 K CB 0.031 32.512 32.500 -0.031 0.000 0.750 248 K HN 0.330 nan 8.250 nan 0.000 0.464 249 K N 0.483 120.827 120.400 -0.094 0.000 2.374 249 K HA 0.169 4.853 4.320 0.607 0.000 0.196 249 K C 0.127 176.614 176.600 -0.189 0.000 1.023 249 K CA 0.083 56.295 56.287 -0.125 0.000 1.103 249 K CB 0.463 32.869 32.500 -0.157 0.000 0.848 249 K HN 0.082 nan 8.250 nan 0.000 0.528 250 I N 2.262 122.731 120.570 -0.169 0.000 2.301 250 I HA -0.027 4.507 4.170 0.607 0.000 0.292 250 I C 1.283 177.352 176.117 -0.080 0.000 1.046 250 I CA -0.215 60.978 61.300 -0.178 0.000 1.282 250 I CB 1.408 39.315 38.000 -0.155 0.000 1.409 250 I HN 0.078 nan 8.210 nan 0.000 0.484 251 S N 2.616 118.292 115.700 -0.040 0.000 2.387 251 S HA -0.096 4.738 4.470 0.607 0.000 0.226 251 S C 1.198 175.810 174.600 0.020 0.000 1.026 251 S CA 0.006 58.215 58.200 0.016 0.000 0.972 251 S CB -0.109 63.134 63.200 0.070 0.000 0.814 251 S HN 0.621 nan 8.310 nan 0.000 0.477 252 S N 1.828 117.541 115.700 0.020 0.000 2.481 252 S HA 0.080 4.914 4.470 0.607 0.000 0.282 252 S C 1.212 175.822 174.600 0.016 0.000 1.243 252 S CA -0.450 57.766 58.200 0.026 0.000 1.078 252 S CB 0.152 63.372 63.200 0.033 0.000 0.916 252 S HN 0.314 nan 8.310 nan 0.000 0.495 253 E N 3.388 123.600 120.200 0.019 0.000 2.085 253 E HA -0.139 4.575 4.350 0.607 0.000 0.194 253 E C 2.248 178.864 176.600 0.027 0.000 0.994 253 E CA 1.764 58.174 56.400 0.018 0.000 0.801 253 E CB -0.422 29.288 29.700 0.017 0.000 0.743 253 E HN 0.900 nan 8.360 nan 0.000 0.453 254 S N 0.938 116.657 115.700 0.031 0.000 2.368 254 S HA -0.063 4.771 4.470 0.607 0.000 0.224 254 S C 2.310 176.950 174.600 0.067 0.000 1.029 254 S CA 1.119 59.345 58.200 0.043 0.000 0.988 254 S CB -0.341 62.878 63.200 0.032 0.000 0.838 254 S HN 0.280 nan 8.310 nan 0.000 0.462 255 A N 2.535 125.383 122.820 0.047 0.000 1.883 255 A HA -0.106 4.578 4.320 0.607 0.000 0.217 255 A C 2.409 180.044 177.584 0.086 0.000 1.186 255 A CA 1.572 53.644 52.037 0.058 0.000 0.624 255 A CB -0.703 18.303 19.000 0.010 0.000 0.822 255 A HN 0.533 nan 8.150 nan 0.000 0.444 256 R N -0.645 119.878 120.500 0.040 0.000 2.081 256 R HA -0.126 4.579 4.340 0.607 0.000 0.235 256 R C 1.972 178.289 176.300 0.028 0.000 1.131 256 R CA 1.454 57.566 56.100 0.020 0.000 0.960 256 R CB -0.360 29.940 30.300 0.000 0.000 0.856 256 R HN 0.538 nan 8.270 nan 0.000 0.436 257 N N 0.257 118.983 118.700 0.043 0.000 2.058 257 N HA -0.212 4.892 4.740 0.607 0.000 0.191 257 N C 1.534 177.066 175.510 0.036 0.000 1.037 257 N CA 1.239 54.309 53.050 0.033 0.000 0.848 257 N CB -0.662 37.849 38.487 0.041 0.000 1.021 257 N HN 0.221 nan 8.380 nan 0.000 0.422 258 Y N 1.844 122.135 120.300 -0.015 0.000 1.993 258 Y HA -0.262 4.653 4.550 0.608 0.000 0.267 258 Y C 2.216 178.103 175.900 -0.021 0.000 1.155 258 Y CA 1.625 59.716 58.100 -0.016 0.000 1.105 258 Y CB -0.504 37.947 38.460 -0.015 0.000 0.960 258 Y HN -0.063 nan 8.280 nan 0.000 0.486 259 I N 0.757 121.354 120.570 0.045 0.000 2.091 259 I HA -0.381 4.153 4.170 0.607 0.000 0.239 259 I C 2.412 178.464 176.117 -0.108 0.000 1.061 259 I CA 1.822 63.101 61.300 -0.036 0.000 1.317 259 I CB -1.671 36.342 38.000 0.022 0.000 1.031 259 I HN 0.475 nan 8.210 nan 0.000 0.401 260 Q N -0.149 119.609 119.800 -0.069 0.000 2.226 260 Q HA -0.114 4.590 4.340 0.607 0.000 0.204 260 Q C 2.145 178.092 176.000 -0.087 0.000 0.975 260 Q CA 1.494 57.258 55.803 -0.065 0.000 0.866 260 Q CB -0.115 28.599 28.738 -0.039 0.000 0.915 260 Q HN 0.433 nan 8.270 nan 0.000 0.440 261 S N 0.411 116.037 115.700 -0.123 0.000 2.561 261 S HA 0.061 4.896 4.470 0.607 0.000 0.225 261 S C 0.684 175.180 174.600 -0.172 0.000 0.977 261 S CA 0.179 58.299 58.200 -0.133 0.000 0.926 261 S CB 0.029 63.152 63.200 -0.129 0.000 0.769 261 S HN 0.210 nan 8.310 nan 0.000 0.533 262 L N 1.762 122.855 121.223 -0.216 0.000 2.418 262 L HA 0.206 4.910 4.340 0.607 0.000 0.265 262 L C 0.504 177.307 176.870 -0.112 0.000 1.143 262 L CA -0.404 54.315 54.840 -0.201 0.000 0.809 262 L CB 0.167 42.088 42.059 -0.231 0.000 1.124 262 L HN -0.074 nan 8.230 nan 0.000 0.456 263 T N 1.949 116.452 114.554 -0.086 0.000 2.784 263 T HA -0.004 4.710 4.350 0.607 0.000 0.291 263 T C 0.144 174.819 174.700 -0.043 0.000 0.942 263 T CA -0.048 62.021 62.100 -0.053 0.000 1.161 263 T CB 0.294 69.139 68.868 -0.039 0.000 0.885 263 T HN 0.494 nan 8.240 nan 0.000 0.534 264 Q N 4.600 124.379 119.800 -0.034 0.000 2.247 264 Q HA 0.138 4.842 4.340 0.607 0.000 0.288 264 Q C -0.546 175.448 176.000 -0.009 0.000 1.079 264 Q CA 0.397 56.187 55.803 -0.022 0.000 0.932 264 Q CB 0.274 29.001 28.738 -0.018 0.000 1.133 264 Q HN 0.571 nan 8.270 nan 0.000 0.377 265 M N 6.493 126.094 119.600 0.000 0.000 2.383 265 M HA 0.487 5.331 4.480 0.607 0.000 0.325 265 M C -2.269 174.048 176.300 0.027 0.000 1.092 265 M CA -2.210 53.099 55.300 0.014 0.000 0.961 265 M CB 1.795 34.407 32.600 0.020 0.000 1.672 265 M HN 0.559 nan 8.290 nan 0.000 0.438 266 P HA 0.147 nan 4.420 nan 0.000 0.276 266 P C -0.963 176.381 177.300 0.074 0.000 1.244 266 P CA -0.447 62.679 63.100 0.045 0.000 0.801 266 P CB 0.853 32.576 31.700 0.038 0.000 1.006 267 K N 2.700 123.154 120.400 0.091 0.000 2.451 267 K HA 0.085 4.769 4.320 0.607 0.000 0.280 267 K C 0.355 177.050 176.600 0.159 0.000 1.020 267 K CA 0.028 56.403 56.287 0.147 0.000 1.008 267 K CB 0.053 32.632 32.500 0.131 0.000 0.917 267 K HN 0.455 nan 8.250 nan 0.000 0.478 268 M N 2.833 122.557 119.600 0.206 0.000 2.232 268 M HA -0.037 4.807 4.480 0.607 0.000 0.321 268 M C 0.700 177.155 176.300 0.258 0.000 1.101 268 M CA -0.016 55.386 55.300 0.170 0.000 1.181 268 M CB 0.292 32.950 32.600 0.096 0.000 1.432 268 M HN 0.539 nan 8.290 nan 0.000 0.457 269 N N 1.409 120.214 118.700 0.174 0.000 2.402 269 N HA 0.039 5.143 4.740 0.607 0.000 0.259 269 N C 0.095 175.770 175.510 0.276 0.000 1.167 269 N CA 0.222 53.391 53.050 0.197 0.000 0.949 269 N CB 0.185 38.735 38.487 0.105 0.000 1.212 269 N HN 0.431 nan 8.380 nan 0.000 0.493 270 F N 2.398 122.403 119.950 0.092 0.000 2.171 270 F HA -0.109 4.782 4.527 0.607 0.000 0.300 270 F C 2.275 178.195 175.800 0.199 0.000 1.090 270 F CA 1.016 59.135 58.000 0.197 0.000 1.293 270 F CB -0.869 38.260 39.000 0.215 0.000 1.013 270 F HN 0.628 nan 8.300 nan 0.000 0.486 271 A N 0.347 123.340 122.820 0.289 0.000 1.892 271 A HA -0.289 4.395 4.320 0.607 0.000 0.218 271 A C 2.102 179.753 177.584 0.111 0.000 1.188 271 A CA 2.348 54.487 52.037 0.169 0.000 0.631 271 A CB -1.229 17.835 19.000 0.107 0.000 0.822 271 A HN 0.527 nan 8.150 nan 0.000 0.447 272 N N -0.403 118.341 118.700 0.074 0.000 2.058 272 N HA -0.114 4.990 4.740 0.607 0.000 0.191 272 N C 1.585 177.063 175.510 -0.053 0.000 1.037 272 N CA 1.448 54.505 53.050 0.012 0.000 0.848 272 N CB -0.283 38.205 38.487 0.002 0.000 1.021 272 N HN 0.247 nan 8.380 nan 0.000 0.422 273 V N 0.324 120.166 119.914 -0.121 0.000 2.469 273 V HA -0.189 4.295 4.120 0.607 0.000 0.251 273 V C 0.724 176.491 176.094 -0.545 0.000 1.064 273 V CA 1.560 63.632 62.300 -0.381 0.000 1.066 273 V CB -0.469 31.007 31.823 -0.578 0.000 0.667 273 V HN 0.273 nan 8.190 nan 0.000 0.461 274 F N -1.153 118.746 119.950 -0.085 0.000 2.772 274 F HA 0.440 5.332 4.527 0.608 0.000 0.302 274 F C 0.660 176.434 175.800 -0.043 0.000 1.136 274 F CA -0.686 57.267 58.000 -0.079 0.000 1.322 274 F CB -0.057 38.894 39.000 -0.081 0.000 0.967 274 F HN -0.046 nan 8.300 nan 0.000 0.513 275 I N 0.829 121.439 120.570 0.067 0.000 2.906 275 I HA 0.056 4.591 4.170 0.607 0.000 0.302 275 I C 1.399 177.544 176.117 0.048 0.000 1.220 275 I CA 1.690 63.019 61.300 0.049 0.000 1.441 275 I CB 0.299 38.306 38.000 0.012 0.000 1.336 275 I HN 0.604 nan 8.210 nan 0.000 0.565 276 G N 4.518 113.345 108.800 0.046 0.000 2.232 276 G HA2 -0.196 4.128 3.960 0.607 0.000 0.226 276 G HA3 -0.196 4.128 3.960 0.607 0.000 0.226 276 G C 0.227 175.154 174.900 0.046 0.000 0.996 276 G CA -0.001 45.122 45.100 0.038 0.000 0.626 276 G HN 1.147 nan 8.290 nan 0.000 0.509 277 A N 0.220 123.077 122.820 0.061 0.000 2.327 277 A HA 0.642 5.326 4.320 0.607 0.000 0.283 277 A C 0.577 178.174 177.584 0.022 0.000 1.127 277 A CA 0.301 52.365 52.037 0.044 0.000 0.810 277 A CB 0.442 19.467 19.000 0.042 0.000 1.066 277 A HN 0.939 nan 8.150 nan 0.000 0.492 278 N N 2.089 120.803 118.700 0.024 0.000 2.223 278 N HA -0.039 5.065 4.740 0.607 0.000 0.271 278 N C -1.787 173.709 175.510 -0.024 0.000 1.315 278 N CA -0.923 52.146 53.050 0.031 0.000 0.835 278 N CB 0.604 39.157 38.487 0.111 0.000 1.066 278 N HN 0.223 nan 8.380 nan 0.000 0.486 279 P HA -0.113 nan 4.420 nan 0.000 0.219 279 P C 1.349 178.627 177.300 -0.036 0.000 1.146 279 P CA 1.071 64.167 63.100 -0.007 0.000 0.808 279 P CB 0.243 31.952 31.700 0.015 0.000 0.779 280 L N -1.613 119.596 121.223 -0.024 0.000 2.179 280 L HA -0.049 4.656 4.340 0.607 0.000 0.208 280 L C 2.397 179.073 176.870 -0.324 0.000 1.096 280 L CA 1.075 55.913 54.840 -0.002 0.000 0.779 280 L CB -0.930 41.221 42.059 0.155 0.000 0.922 280 L HN -0.044 nan 8.230 nan 0.000 0.443 281 A N -0.190 122.247 122.820 -0.638 0.000 1.930 281 A HA -0.123 4.561 4.320 0.607 0.000 0.217 281 A C 2.307 179.560 177.584 -0.551 0.000 1.175 281 A CA 1.463 52.877 52.037 -1.039 0.000 0.627 281 A CB -0.658 17.840 19.000 -0.837 0.000 0.815 281 A HN 0.176 nan 8.150 nan 0.000 0.443 282 V N 0.496 120.223 119.914 -0.312 0.000 2.343 282 V HA -0.275 4.209 4.120 0.607 0.000 0.247 282 V C 2.321 178.337 176.094 -0.131 0.000 1.051 282 V CA 2.500 64.698 62.300 -0.170 0.000 1.036 282 V CB -0.851 30.965 31.823 -0.011 0.000 0.654 282 V HN 0.735 nan 8.190 nan 0.000 0.451 283 D N -0.222 120.109 120.400 -0.115 0.000 2.097 283 D HA -0.201 4.804 4.640 0.607 0.000 0.195 283 D C 1.974 178.186 176.300 -0.146 0.000 0.989 283 D CA 1.357 55.326 54.000 -0.053 0.000 0.827 283 D CB -0.128 40.728 40.800 0.094 0.000 0.966 283 D HN 0.269 nan 8.370 nan 0.000 0.456 284 L N 0.173 121.173 121.223 -0.371 0.000 2.046 284 L HA -0.033 4.671 4.340 0.607 0.000 0.208 284 L C 2.125 178.817 176.870 -0.297 0.000 1.077 284 L CA 1.430 55.944 54.840 -0.543 0.000 0.747 284 L CB -0.564 40.990 42.059 -0.842 0.000 0.896 284 L HN 0.206 nan 8.230 nan 0.000 0.432 285 L N -0.644 120.413 121.223 -0.277 0.000 2.079 285 L HA -0.254 4.451 4.340 0.607 0.000 0.210 285 L C 2.497 179.335 176.870 -0.054 0.000 1.081 285 L CA 1.590 56.342 54.840 -0.148 0.000 0.752 285 L CB -0.598 41.335 42.059 -0.210 0.000 0.896 285 L HN 0.368 nan 8.230 nan 0.000 0.433 286 E N 0.010 120.080 120.200 -0.217 0.000 2.118 286 E HA -0.237 4.477 4.350 0.607 0.000 0.195 286 E C 2.147 178.585 176.600 -0.270 0.000 0.992 286 E CA 1.159 57.238 56.400 -0.534 0.000 0.804 286 E CB -0.011 29.398 29.700 -0.486 0.000 0.741 286 E HN 0.441 nan 8.360 nan 0.000 0.458 287 K N -0.080 120.230 120.400 -0.149 0.000 2.217 287 K HA -0.002 4.683 4.320 0.607 0.000 0.202 287 K C 2.046 178.641 176.600 -0.008 0.000 1.051 287 K CA 0.898 57.149 56.287 -0.059 0.000 0.952 287 K CB 0.057 32.543 32.500 -0.024 0.000 0.736 287 K HN 0.152 nan 8.250 nan 0.000 0.453 288 M N 0.206 119.791 119.600 -0.026 0.000 2.248 288 M HA -0.008 4.837 4.480 0.607 0.000 0.265 288 M C 1.124 177.455 176.300 0.052 0.000 1.079 288 M CA 1.106 56.418 55.300 0.021 0.000 1.150 288 M CB 0.203 32.784 32.600 -0.032 0.000 1.366 288 M HN -0.004 nan 8.290 nan 0.000 0.433 289 L N 1.183 122.405 121.223 -0.003 0.000 2.928 289 L HA 0.208 4.913 4.340 0.607 0.000 0.236 289 L C -0.364 176.683 176.870 0.295 0.000 1.290 289 L CA -0.718 54.104 54.840 -0.029 0.000 1.099 289 L CB -0.296 41.706 42.059 -0.095 0.000 1.437 289 L HN -0.052 nan 8.230 nan 0.000 0.493 290 V N 0.781 120.846 119.914 0.253 0.000 2.637 290 V HA -0.094 4.390 4.120 0.607 0.000 0.296 290 V C 1.311 177.616 176.094 0.352 0.000 1.046 290 V CA -0.160 62.272 62.300 0.220 0.000 1.066 290 V CB 1.653 33.551 31.823 0.126 0.000 0.968 290 V HN 0.358 nan 8.190 nan 0.000 0.483 291 L N 3.025 124.407 121.223 0.265 0.000 2.017 291 L HA 0.010 4.715 4.340 0.607 0.000 0.208 291 L C 1.277 178.194 176.870 0.078 0.000 1.073 291 L CA 1.690 56.637 54.840 0.178 0.000 0.745 291 L CB -0.391 41.729 42.059 0.102 0.000 0.894 291 L HN 0.827 nan 8.230 nan 0.000 0.432 292 D N -0.805 119.638 120.400 0.072 0.000 2.339 292 D HA 0.004 5.008 4.640 0.607 0.000 0.256 292 D C 1.413 177.770 176.300 0.095 0.000 1.214 292 D CA 0.766 54.789 54.000 0.039 0.000 0.877 292 D CB 1.344 42.156 40.800 0.021 0.000 1.111 292 D HN 0.423 nan 8.370 nan 0.000 0.478 293 S N 2.987 118.757 115.700 0.116 0.000 2.419 293 S HA -0.195 4.639 4.470 0.607 0.000 0.233 293 S C 1.176 175.877 174.600 0.168 0.000 1.016 293 S CA 0.777 59.086 58.200 0.181 0.000 0.974 293 S CB -0.008 63.346 63.200 0.257 0.000 0.786 293 S HN 0.466 nan 8.310 nan 0.000 0.492 294 D N 1.634 122.120 120.400 0.144 0.000 2.265 294 D HA -0.020 4.984 4.640 0.607 0.000 0.208 294 D C 1.494 177.850 176.300 0.094 0.000 0.977 294 D CA 0.882 54.953 54.000 0.117 0.000 0.871 294 D CB -0.048 40.809 40.800 0.095 0.000 0.925 294 D HN 0.445 nan 8.370 nan 0.000 0.485 295 K N 0.292 120.747 120.400 0.093 0.000 2.358 295 K HA 0.146 4.830 4.320 0.607 0.000 0.197 295 K C 0.714 177.369 176.600 0.091 0.000 1.025 295 K CA -0.151 56.183 56.287 0.079 0.000 1.104 295 K CB 0.938 33.476 32.500 0.062 0.000 0.855 295 K HN 0.107 nan 8.250 nan 0.000 0.531 296 R N 0.866 121.439 120.500 0.121 0.000 2.641 296 R HA 0.225 4.929 4.340 0.607 0.000 0.269 296 R C 0.471 176.838 176.300 0.112 0.000 1.074 296 R CA -0.333 55.847 56.100 0.133 0.000 1.133 296 R CB 0.649 31.061 30.300 0.187 0.000 1.029 296 R HN 0.047 nan 8.270 nan 0.000 0.488 297 I N 1.597 122.227 120.570 0.100 0.000 2.634 297 I HA -0.036 4.499 4.170 0.607 0.000 0.284 297 I C 0.790 176.975 176.117 0.113 0.000 1.124 297 I CA 0.289 61.647 61.300 0.097 0.000 1.417 297 I CB 0.917 38.969 38.000 0.087 0.000 1.396 297 I HN 0.739 nan 8.210 nan 0.000 0.571 298 T N 3.625 118.245 114.554 0.110 0.000 2.788 298 T HA 0.419 5.133 4.350 0.607 0.000 0.280 298 T C 1.048 175.816 174.700 0.113 0.000 0.984 298 T CA -0.123 62.050 62.100 0.123 0.000 0.972 298 T CB 1.469 70.404 68.868 0.111 0.000 1.039 298 T HN 0.698 nan 8.240 nan 0.000 0.530 299 A N 0.655 123.544 122.820 0.116 0.000 1.898 299 A HA 0.249 4.933 4.320 0.607 0.000 0.216 299 A C 2.653 180.261 177.584 0.040 0.000 1.181 299 A CA 1.679 53.745 52.037 0.049 0.000 0.620 299 A CB -1.572 17.421 19.000 -0.011 0.000 0.819 299 A HN 1.215 nan 8.150 nan 0.000 0.442 300 A N -0.629 122.231 122.820 0.065 0.000 1.877 300 A HA -0.226 4.458 4.320 0.607 0.000 0.216 300 A C 2.135 179.768 177.584 0.083 0.000 1.186 300 A CA 1.749 53.830 52.037 0.073 0.000 0.620 300 A CB -0.633 18.417 19.000 0.083 0.000 0.822 300 A HN 0.637 nan 8.150 nan 0.000 0.443 301 Q N -0.731 119.124 119.800 0.090 0.000 2.084 301 Q HA -0.099 4.606 4.340 0.607 0.000 0.202 301 Q C 2.401 178.478 176.000 0.129 0.000 0.978 301 Q CA 1.417 57.279 55.803 0.098 0.000 0.844 301 Q CB -0.395 28.403 28.738 0.099 0.000 0.898 301 Q HN 0.690 nan 8.270 nan 0.000 0.426 302 A N 0.736 123.642 122.820 0.143 0.000 1.933 302 A HA -0.157 4.527 4.320 0.607 0.000 0.218 302 A C 2.040 179.821 177.584 0.328 0.000 1.175 302 A CA 1.016 53.192 52.037 0.232 0.000 0.628 302 A CB -0.646 18.470 19.000 0.193 0.000 0.814 302 A HN 0.301 nan 8.150 nan 0.000 0.444 303 L N -0.881 120.428 121.223 0.144 0.000 2.079 303 L HA -0.214 4.491 4.340 0.607 0.000 0.210 303 L C 2.777 179.602 176.870 -0.074 0.000 1.081 303 L CA 1.150 56.047 54.840 0.095 0.000 0.752 303 L CB -0.352 41.744 42.059 0.061 0.000 0.896 303 L HN 0.427 nan 8.230 nan 0.000 0.433 304 A N -2.288 120.431 122.820 -0.168 0.000 2.238 304 A HA -0.071 4.613 4.320 0.607 0.000 0.208 304 A C 0.964 178.538 177.584 -0.016 0.000 1.177 304 A CA -0.071 51.764 52.037 -0.336 0.000 0.804 304 A CB -0.721 18.212 19.000 -0.111 0.000 0.823 304 A HN 0.338 nan 8.150 nan 0.000 0.482 305 H N 0.086 119.206 119.070 0.084 0.000 2.815 305 H HA 0.267 5.187 4.556 0.607 0.000 0.350 305 H C 1.433 176.806 175.328 0.076 0.000 1.080 305 H CA 0.469 56.572 56.048 0.091 0.000 1.433 305 H CB 1.112 30.939 29.762 0.110 0.000 1.432 305 H HN 0.170 nan 8.280 nan 0.000 0.592 306 A N 5.162 127.823 122.820 -0.265 0.000 2.024 306 A HA -0.261 4.423 4.320 0.607 0.000 0.220 306 A C 1.945 179.578 177.584 0.082 0.000 1.164 306 A CA 1.308 53.298 52.037 -0.079 0.000 0.643 306 A CB -0.876 18.030 19.000 -0.157 0.000 0.806 306 A HN 0.853 nan 8.150 nan 0.000 0.451 307 Y N -0.566 119.769 120.300 0.058 0.000 2.384 307 Y HA -0.133 4.781 4.550 0.606 0.000 0.289 307 Y C 0.896 176.650 175.900 -0.244 0.000 1.152 307 Y CA 1.010 59.014 58.100 -0.161 0.000 1.258 307 Y CB -0.348 37.883 38.460 -0.381 0.000 0.979 307 Y HN 0.342 nan 8.280 nan 0.000 0.549 308 F N -1.249 118.829 119.950 0.213 0.000 2.684 308 F HA 0.360 5.253 4.527 0.610 0.000 0.298 308 F C 1.894 177.741 175.800 0.077 0.000 1.120 308 F CA 0.086 58.170 58.000 0.140 0.000 1.332 308 F CB -0.300 38.883 39.000 0.306 0.000 0.986 308 F HN 0.032 nan 8.300 nan 0.000 0.524 309 A N 0.028 122.929 122.820 0.135 0.000 1.978 309 A HA -0.241 4.443 4.320 0.607 0.000 0.220 309 A C 2.199 179.756 177.584 -0.046 0.000 1.170 309 A CA 1.513 53.596 52.037 0.075 0.000 0.636 309 A CB -0.438 18.577 19.000 0.025 0.000 0.810 309 A HN 0.463 nan 8.150 nan 0.000 0.448 310 Q N -2.499 117.182 119.800 -0.197 0.000 2.291 310 Q HA -0.159 4.545 4.340 0.607 0.000 0.206 310 Q C 0.966 176.559 176.000 -0.677 0.000 0.976 310 Q CA 1.598 57.093 55.803 -0.513 0.000 0.875 310 Q CB -0.078 28.128 28.738 -0.886 0.000 0.927 310 Q HN 0.940 nan 8.270 nan 0.000 0.450 311 Y N -3.118 117.088 120.300 -0.157 0.000 2.572 311 Y HA 0.072 4.987 4.550 0.608 0.000 0.274 311 Y C 0.548 176.177 175.900 -0.451 0.000 1.135 311 Y CA -0.651 57.195 58.100 -0.422 0.000 1.230 311 Y CB 0.431 38.399 38.460 -0.819 0.000 1.293 311 Y HN 0.062 nan 8.280 nan 0.000 0.501 312 H N 1.884 120.876 119.070 -0.131 0.000 2.886 312 H HA 0.199 5.119 4.556 0.606 0.000 0.329 312 H C -1.041 174.348 175.328 0.101 0.000 1.044 312 H CA 0.115 56.227 56.048 0.107 0.000 1.456 312 H CB 0.476 30.381 29.762 0.238 0.000 1.464 312 H HN 0.060 nan 8.280 nan 0.000 0.573 313 D N 6.658 126.952 120.400 -0.178 0.000 2.402 313 D HA 0.170 5.175 4.640 0.607 0.000 0.252 313 D C -2.089 174.052 176.300 -0.265 0.000 1.294 313 D CA -2.240 51.602 54.000 -0.262 0.000 0.948 313 D CB 1.624 42.393 40.800 -0.052 0.000 1.202 313 D HN 0.375 nan 8.370 nan 0.000 0.561 314 P HA -0.066 nan 4.420 nan 0.000 0.223 314 P C 0.238 177.539 177.300 0.002 0.000 1.144 314 P CA 0.758 63.799 63.100 -0.097 0.000 0.783 314 P CB 0.566 32.251 31.700 -0.024 0.000 0.771 315 D N -0.783 119.605 120.400 -0.020 0.000 2.349 315 D HA 0.006 5.010 4.640 0.607 0.000 0.214 315 D C 0.286 176.600 176.300 0.024 0.000 1.063 315 D CA 0.564 54.571 54.000 0.011 0.000 0.847 315 D CB 0.040 40.841 40.800 0.001 0.000 0.933 315 D HN 0.154 nan 8.370 nan 0.000 0.513 316 D N 0.627 121.048 120.400 0.035 0.000 2.895 316 D HA 0.079 5.083 4.640 0.607 0.000 0.350 316 D C -0.690 175.661 176.300 0.085 0.000 1.389 316 D CA -0.134 53.894 54.000 0.046 0.000 0.812 316 D CB 0.021 40.845 40.800 0.040 0.000 1.164 316 D HN -0.111 nan 8.370 nan 0.000 0.455 317 E N 1.492 121.755 120.200 0.105 0.000 3.386 317 E HA 0.231 4.945 4.350 0.607 0.000 0.236 317 E C -2.379 174.319 176.600 0.164 0.000 1.227 317 E CA -1.523 54.963 56.400 0.143 0.000 0.970 317 E CB 1.436 31.231 29.700 0.157 0.000 1.343 317 E HN 0.231 nan 8.360 nan 0.000 0.397 318 P HA 0.013 nan 4.420 nan 0.000 0.272 318 P C 0.180 177.667 177.300 0.311 0.000 1.223 318 P CA -0.277 62.951 63.100 0.214 0.000 0.784 318 P CB 1.001 32.819 31.700 0.195 0.000 0.923 319 V N -1.386 118.661 119.914 0.222 0.000 3.234 319 V HA 0.835 5.319 4.120 0.607 0.000 0.317 319 V C 0.068 176.229 176.094 0.111 0.000 1.081 319 V CA -1.149 61.234 62.300 0.139 0.000 1.037 319 V CB 0.623 32.480 31.823 0.057 0.000 1.148 319 V HN 0.712 nan 8.190 nan 0.000 0.453 320 A N 0.495 123.176 122.820 -0.231 0.000 2.295 320 A HA 0.584 5.269 4.320 0.607 0.000 0.318 320 A C -0.178 177.387 177.584 -0.032 0.000 1.134 320 A CA -0.560 51.269 52.037 -0.347 0.000 0.827 320 A CB 0.097 18.535 19.000 -0.936 0.000 1.136 320 A HN 0.955 nan 8.150 nan 0.000 0.493 321 D N 1.862 122.299 120.400 0.061 0.000 2.506 321 D HA 0.217 5.221 4.640 0.607 0.000 0.234 321 D C -2.197 174.274 176.300 0.285 0.000 1.143 321 D CA -0.110 53.980 54.000 0.150 0.000 0.871 321 D CB -0.035 40.828 40.800 0.104 0.000 1.190 321 D HN 0.205 nan 8.370 nan 0.000 0.459 322 P HA -0.083 nan 4.420 nan 0.000 0.264 322 P C -0.856 176.546 177.300 0.170 0.000 1.173 322 P CA 0.502 63.690 63.100 0.147 0.000 0.761 322 P CB 0.153 31.913 31.700 0.099 0.000 0.794 323 Y N 2.680 122.902 120.300 -0.130 0.000 2.326 323 Y HA 0.305 5.058 4.550 0.339 0.000 0.329 323 Y C -0.546 175.266 175.900 -0.147 0.000 0.973 323 Y CA -1.711 56.178 58.100 -0.351 0.000 1.162 323 Y CB 0.863 39.036 38.460 -0.477 0.000 1.147 323 Y HN 0.228 nan 8.280 nan 0.000 0.456 324 D N 4.668 124.789 120.400 -0.464 0.000 2.374 324 D HA 0.124 5.128 4.640 0.607 0.000 0.240 324 D C -0.071 175.937 176.300 -0.486 0.000 1.229 324 D CA 0.426 54.221 54.000 -0.342 0.000 0.895 324 D CB 0.765 41.486 40.800 -0.130 0.000 1.046 324 D HN 0.760 nan 8.370 nan 0.000 0.498 325 Q N 1.650 121.208 119.800 -0.404 0.000 2.188 325 Q HA 0.031 4.735 4.340 0.607 0.000 0.212 325 Q C 1.593 177.388 176.000 -0.342 0.000 0.846 325 Q CA -0.130 55.442 55.803 -0.385 0.000 0.989 325 Q CB 0.465 29.000 28.738 -0.338 0.000 1.114 325 Q HN 0.563 nan 8.270 nan 0.000 0.488 326 S N 0.473 116.088 115.700 -0.140 0.000 2.440 326 S HA -0.209 4.626 4.470 0.607 0.000 0.238 326 S C 1.710 176.295 174.600 -0.026 0.000 1.010 326 S CA 1.003 59.157 58.200 -0.077 0.000 0.972 326 S CB -0.695 62.500 63.200 -0.009 0.000 0.774 326 S HN 0.605 nan 8.310 nan 0.000 0.501 327 F N 2.030 122.043 119.950 0.105 0.000 2.333 327 F HA 0.179 5.054 4.527 0.580 0.000 0.300 327 F C 2.026 178.002 175.800 0.292 0.000 1.083 327 F CA 0.808 58.968 58.000 0.267 0.000 1.395 327 F CB -0.677 38.630 39.000 0.512 0.000 1.056 327 F HN 0.046 nan 8.300 nan 0.000 0.529 328 E N 1.201 120.889 120.200 -0.853 0.000 2.160 328 E HA -0.194 4.521 4.350 0.607 0.000 0.195 328 E C 2.319 178.842 176.600 -0.128 0.000 0.991 328 E CA 1.597 57.674 56.400 -0.538 0.000 0.810 328 E CB -0.530 28.825 29.700 -0.574 0.000 0.742 328 E HN 0.644 nan 8.360 nan 0.000 0.466 329 S N 0.044 115.698 115.700 -0.077 0.000 2.603 329 S HA 0.062 4.897 4.470 0.607 0.000 0.220 329 S C 0.918 175.559 174.600 0.069 0.000 0.967 329 S CA -0.168 58.026 58.200 -0.010 0.000 0.920 329 S CB 0.105 63.286 63.200 -0.030 0.000 0.773 329 S HN 0.021 nan 8.310 nan 0.000 0.529 330 R N 1.649 122.250 120.500 0.168 0.000 2.404 330 R HA 0.404 5.108 4.340 0.607 0.000 0.291 330 R C -1.319 175.157 176.300 0.294 0.000 1.025 330 R CA -0.481 55.731 56.100 0.187 0.000 0.991 330 R CB 0.521 30.915 30.300 0.156 0.000 1.053 330 R HN 0.261 nan 8.270 nan 0.000 0.479 331 D N 4.109 124.604 120.400 0.158 0.000 2.427 331 D HA 0.313 5.318 4.640 0.607 0.000 0.226 331 D C -0.220 176.108 176.300 0.048 0.000 1.076 331 D CA -0.119 53.984 54.000 0.173 0.000 0.849 331 D CB 1.149 42.010 40.800 0.102 0.000 1.052 331 D HN 0.206 nan 8.370 nan 0.000 0.515 332 L N 0.997 122.251 121.223 0.052 0.000 2.309 332 L HA 0.519 5.223 4.340 0.607 0.000 0.261 332 L C 0.205 177.022 176.870 -0.087 0.000 1.021 332 L CA -1.189 53.479 54.840 -0.287 0.000 0.823 332 L CB 1.606 43.034 42.059 -1.052 0.000 1.366 332 L HN 0.023 nan 8.230 nan 0.000 0.423 333 L N 0.961 122.100 121.223 -0.141 0.000 2.453 333 L HA 0.215 4.920 4.340 0.607 0.000 0.261 333 L C 1.368 178.265 176.870 0.045 0.000 1.179 333 L CA -0.163 54.664 54.840 -0.021 0.000 0.813 333 L CB 0.636 42.663 42.059 -0.053 0.000 1.110 333 L HN 0.560 nan 8.230 nan 0.000 0.466 334 I N 0.545 121.191 120.570 0.126 0.000 2.151 334 I HA -0.297 4.238 4.170 0.607 0.000 0.243 334 I C 1.756 177.922 176.117 0.082 0.000 1.080 334 I CA 1.401 62.813 61.300 0.188 0.000 1.339 334 I CB -0.146 37.923 38.000 0.115 0.000 1.039 334 I HN 0.767 nan 8.210 nan 0.000 0.409 335 D N 0.476 120.868 120.400 -0.014 0.000 2.178 335 D HA -0.165 4.839 4.640 0.607 0.000 0.201 335 D C 2.081 178.322 176.300 -0.099 0.000 0.980 335 D CA 1.080 55.035 54.000 -0.075 0.000 0.842 335 D CB -0.108 40.645 40.800 -0.079 0.000 0.948 335 D HN 0.455 nan 8.370 nan 0.000 0.472 336 E N -0.295 119.821 120.200 -0.140 0.000 2.028 336 E HA -0.159 4.555 4.350 0.607 0.000 0.191 336 E C 2.213 178.656 176.600 -0.261 0.000 0.988 336 E CA 0.792 57.044 56.400 -0.247 0.000 0.799 336 E CB -0.231 29.246 29.700 -0.371 0.000 0.755 336 E HN 0.397 nan 8.360 nan 0.000 0.447 337 W N 1.685 122.924 121.300 -0.102 0.000 2.338 337 W HA -0.184 4.833 4.660 0.594 0.000 0.304 337 W C 2.488 178.978 176.519 -0.048 0.000 1.212 337 W CA 0.806 58.078 57.345 -0.121 0.000 1.264 337 W CB -0.080 29.385 29.460 0.008 0.000 1.142 337 W HN 0.034 nan 8.180 nan 0.000 0.512 338 K N 0.271 120.736 120.400 0.108 0.000 2.032 338 K HA -0.244 4.440 4.320 0.607 0.000 0.209 338 K C 2.359 178.980 176.600 0.035 0.000 1.048 338 K CA 1.809 57.966 56.287 -0.216 0.000 0.927 338 K CB -0.586 31.573 32.500 -0.568 0.000 0.712 338 K HN 0.029 nan 8.250 nan 0.000 0.441 339 S N 0.709 116.407 115.700 -0.003 0.000 2.370 339 S HA -0.119 4.715 4.470 0.607 0.000 0.226 339 S C 1.990 176.649 174.600 0.097 0.000 1.033 339 S CA 1.163 59.385 58.200 0.036 0.000 1.011 339 S CB -0.255 62.922 63.200 -0.039 0.000 0.852 339 S HN 0.329 nan 8.310 nan 0.000 0.457 340 L N 0.661 121.897 121.223 0.022 0.000 2.012 340 L HA -0.117 4.587 4.340 0.607 0.000 0.210 340 L C 2.820 179.856 176.870 0.277 0.000 1.073 340 L CA 1.767 56.619 54.840 0.021 0.000 0.748 340 L CB -1.194 40.634 42.059 -0.384 0.000 0.891 340 L HN 0.343 nan 8.230 nan 0.000 0.431 341 T N -1.419 113.378 114.554 0.405 0.000 2.720 341 T HA -0.268 4.446 4.350 0.607 0.000 0.268 341 T C 1.707 176.630 174.700 0.372 0.000 1.037 341 T CA 1.503 63.932 62.100 0.548 0.000 1.144 341 T CB -0.413 68.905 68.868 0.750 0.000 0.864 341 T HN 0.289 nan 8.240 nan 0.000 0.444 342 Y N 2.155 122.524 120.300 0.115 0.000 2.224 342 Y HA -0.147 4.769 4.550 0.610 0.000 0.289 342 Y C 2.013 177.832 175.900 -0.136 0.000 1.146 342 Y CA 1.193 59.102 58.100 -0.318 0.000 1.182 342 Y CB -0.411 37.781 38.460 -0.448 0.000 0.983 342 Y HN 0.125 nan 8.280 nan 0.000 0.524 343 D N -0.004 120.421 120.400 0.041 0.000 2.123 343 D HA -0.169 4.836 4.640 0.607 0.000 0.196 343 D C 2.023 178.321 176.300 -0.003 0.000 0.992 343 D CA 1.503 55.504 54.000 0.001 0.000 0.833 343 D CB -0.120 40.729 40.800 0.082 0.000 0.954 343 D HN 0.436 nan 8.370 nan 0.000 0.455 344 E N 0.323 120.573 120.200 0.082 0.000 2.106 344 E HA -0.080 4.635 4.350 0.607 0.000 0.192 344 E C 2.450 179.088 176.600 0.062 0.000 0.984 344 E CA 0.221 56.680 56.400 0.098 0.000 0.806 344 E CB -0.214 29.566 29.700 0.134 0.000 0.750 344 E HN 0.168 nan 8.360 nan 0.000 0.458 345 V N 1.961 121.862 119.914 -0.021 0.000 2.255 345 V HA -0.259 4.226 4.120 0.607 0.000 0.247 345 V C 2.377 178.428 176.094 -0.071 0.000 1.051 345 V CA 1.395 63.654 62.300 -0.068 0.000 1.018 345 V CB -0.423 31.287 31.823 -0.187 0.000 0.641 345 V HN 0.202 nan 8.190 nan 0.000 0.445 346 I N 1.232 121.656 120.570 -0.243 0.000 2.286 346 I HA -0.146 4.388 4.170 0.607 0.000 0.248 346 I C 2.512 178.606 176.117 -0.038 0.000 1.115 346 I CA 2.186 63.365 61.300 -0.202 0.000 1.392 346 I CB -1.396 36.397 38.000 -0.345 0.000 1.065 346 I HN 0.559 nan 8.210 nan 0.000 0.418 347 S N -0.082 115.619 115.700 0.003 0.000 2.603 347 S HA -0.029 4.805 4.470 0.607 0.000 0.220 347 S C 0.741 175.385 174.600 0.073 0.000 0.967 347 S CA -0.445 57.776 58.200 0.036 0.000 0.920 347 S CB -0.929 62.293 63.200 0.038 0.000 0.773 347 S HN 0.214 nan 8.310 nan 0.000 0.529 348 F N 2.913 122.857 119.950 -0.009 0.000 2.538 348 F HA 0.446 5.329 4.527 0.594 0.000 0.371 348 F C -0.423 175.386 175.800 0.015 0.000 1.087 348 F CA -0.539 57.469 58.000 0.012 0.000 1.250 348 F CB 0.731 39.746 39.000 0.024 0.000 1.110 348 F HN -0.070 nan 8.300 nan 0.000 0.570 349 V N 8.521 127.941 119.914 -0.823 0.000 2.378 349 V HA 0.335 4.820 4.120 0.607 0.000 0.288 349 V C -1.886 173.568 176.094 -1.067 0.000 1.016 349 V CA -1.666 60.225 62.300 -0.682 0.000 0.840 349 V CB 1.115 32.733 31.823 -0.342 0.000 0.994 349 V HN 0.700 nan 8.190 nan 0.000 0.431 350 P HA 0.260 nan 4.420 nan 0.000 0.270 350 P C -2.570 174.615 177.300 -0.191 0.000 1.223 350 P CA -1.073 61.826 63.100 -0.335 0.000 0.785 350 P CB -0.094 31.638 31.700 0.053 0.000 0.923 351 P HA 0.228 nan 4.420 nan 0.000 0.272 351 P C -2.179 175.111 177.300 -0.017 0.000 1.223 351 P CA -1.134 61.951 63.100 -0.025 0.000 0.784 351 P CB -0.854 30.869 31.700 0.040 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.021 0.000 0.726