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 1b09_1_D DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.012 176.000 0.020 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 2 T N 1.335 115.911 114.554 0.037 0.000 2.921 2 T HA 0.382 4.732 4.350 -0.000 0.000 0.297 2 T C -1.300 173.361 174.700 -0.065 0.000 1.013 2 T CA -0.707 61.400 62.100 0.011 0.000 0.990 2 T CB 1.459 70.382 68.868 0.091 0.000 1.023 2 T HN 0.573 nan 8.240 nan 0.000 0.447 3 D N 3.418 123.771 120.400 -0.078 0.000 2.346 3 D HA 0.086 4.726 4.640 -0.000 0.000 0.260 3 D C 0.523 176.690 176.300 -0.221 0.000 1.252 3 D CA -0.066 53.861 54.000 -0.121 0.000 0.895 3 D CB 0.636 41.396 40.800 -0.066 0.000 1.097 3 D HN 0.391 nan 8.370 nan 0.000 0.489 4 M N 1.865 121.199 119.600 -0.443 0.000 2.475 4 M HA 0.050 4.530 4.480 -0.000 0.000 0.261 4 M C 0.504 176.611 176.300 -0.322 0.000 1.177 4 M CA -0.304 54.624 55.300 -0.619 0.000 0.979 4 M CB -0.195 31.563 32.600 -1.403 0.000 1.482 4 M HN 0.107 nan 8.290 nan 0.000 0.484 5 S N 1.818 117.467 115.700 -0.086 0.000 2.626 5 S HA -0.003 4.467 4.470 -0.000 0.000 0.303 5 S C 1.178 175.837 174.600 0.099 0.000 1.256 5 S CA 0.478 58.755 58.200 0.128 0.000 1.069 5 S CB 0.214 63.458 63.200 0.073 0.000 0.807 5 S HN 0.447 nan 8.310 nan 0.000 0.500 6 R N 0.169 120.778 120.500 0.182 0.000 3.653 6 R HA -0.121 4.219 4.340 -0.000 0.000 0.485 6 R C -0.278 176.027 176.300 0.008 0.000 0.840 6 R CA 1.444 57.582 56.100 0.063 0.000 1.409 6 R CB -1.435 28.867 30.300 0.002 0.000 2.089 6 R HN 0.635 nan 8.270 nan 0.000 0.482 7 K N -0.174 120.265 120.400 0.066 0.000 2.288 7 K HA 0.815 5.135 4.320 -0.000 0.000 0.234 7 K C -0.308 176.333 176.600 0.069 0.000 1.037 7 K CA 0.007 56.273 56.287 -0.036 0.000 0.914 7 K CB 1.673 34.078 32.500 -0.158 0.000 1.197 7 K HN 0.168 nan 8.250 nan 0.000 0.471 8 A N 0.572 123.346 122.820 -0.075 0.000 2.606 8 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 8 A C -1.702 175.796 177.584 -0.143 0.000 1.082 8 A CA -0.761 51.296 52.037 0.033 0.000 0.685 8 A CB 0.562 19.569 19.000 0.012 0.000 1.284 8 A HN 0.464 nan 8.150 nan 0.000 0.408 9 F N 0.593 120.647 119.950 0.173 0.000 2.396 9 F HA 0.515 5.042 4.527 -0.000 0.000 0.343 9 F C 0.653 176.339 175.800 -0.190 0.000 1.104 9 F CA -0.209 57.745 58.000 -0.077 0.000 1.161 9 F CB 1.916 40.855 39.000 -0.101 0.000 1.146 9 F HN 0.460 nan 8.300 nan 0.000 0.522 10 V N 4.005 123.830 119.914 -0.148 0.000 2.540 10 V HA 0.611 4.731 4.120 -0.000 0.000 0.302 10 V C -1.401 174.472 176.094 -0.368 0.000 1.035 10 V CA -0.845 61.376 62.300 -0.131 0.000 0.873 10 V CB 1.355 33.218 31.823 0.067 0.000 0.992 10 V HN 0.528 nan 8.190 nan 0.000 0.428 11 F N 6.980 126.998 119.950 0.113 0.000 2.325 11 F HA 0.580 5.107 4.527 -0.000 0.000 0.369 11 F C -1.848 173.980 175.800 0.047 0.000 1.095 11 F CA -2.066 55.960 58.000 0.043 0.000 1.082 11 F CB 1.724 40.731 39.000 0.011 0.000 1.289 11 F HN 0.398 nan 8.300 nan 0.000 0.462 12 P HA 0.001 nan 4.420 nan 0.000 0.226 12 P C -0.644 176.722 177.300 0.110 0.000 1.161 12 P CA 0.778 63.971 63.100 0.155 0.000 0.804 12 P CB 0.340 32.159 31.700 0.198 0.000 0.829 13 K N -0.855 119.611 120.400 0.110 0.000 2.482 13 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 13 K C -0.592 176.046 176.600 0.062 0.000 0.969 13 K CA -1.026 55.304 56.287 0.072 0.000 0.842 13 K CB 1.710 34.250 32.500 0.066 0.000 1.359 13 K HN -0.275 nan 8.250 nan 0.000 0.441 14 E N 1.092 121.314 120.200 0.038 0.000 2.534 14 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 14 E C -0.679 175.943 176.600 0.038 0.000 0.981 14 E CA 0.666 57.082 56.400 0.027 0.000 0.948 14 E CB 0.509 30.223 29.700 0.023 0.000 0.934 14 E HN 0.644 nan 8.360 nan 0.000 0.459 15 S N 2.272 117.991 115.700 0.032 0.000 2.703 15 S HA 0.166 4.636 4.470 -0.000 0.000 0.273 15 S C -0.557 174.079 174.600 0.061 0.000 1.178 15 S CA -0.477 57.753 58.200 0.050 0.000 0.838 15 S CB 1.582 64.819 63.200 0.061 0.000 1.178 15 S HN 0.624 nan 8.310 nan 0.000 0.494 16 D N -0.678 119.781 120.400 0.098 0.000 2.500 16 D HA 0.177 4.817 4.640 -0.000 0.000 0.218 16 D C 0.949 177.408 176.300 0.264 0.000 1.140 16 D CA 1.055 55.144 54.000 0.148 0.000 0.830 16 D CB 0.775 41.643 40.800 0.115 0.000 1.055 16 D HN 0.707 nan 8.370 nan 0.000 0.512 17 T N -2.699 111.993 114.554 0.230 0.000 2.993 17 T HA 0.239 4.589 4.350 -0.000 0.000 0.260 17 T C 0.658 175.542 174.700 0.307 0.000 0.939 17 T CA -0.246 62.034 62.100 0.300 0.000 0.886 17 T CB 0.523 69.491 68.868 0.167 0.000 1.209 17 T HN -0.190 nan 8.240 nan 0.000 0.518 18 S N 2.474 118.289 115.700 0.193 0.000 2.513 18 S HA 0.692 5.162 4.470 -0.000 0.000 0.276 18 S C -0.959 173.756 174.600 0.193 0.000 1.254 18 S CA -0.722 57.549 58.200 0.119 0.000 1.053 18 S CB 0.077 63.354 63.200 0.129 0.000 0.958 18 S HN 0.673 nan 8.310 nan 0.000 0.491 19 Y N -1.192 119.126 120.300 0.030 0.000 2.687 19 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 19 Y C -1.770 174.126 175.900 -0.005 0.000 1.189 19 Y CA -1.462 56.610 58.100 -0.047 0.000 1.097 19 Y CB 0.304 38.595 38.460 -0.281 0.000 1.342 19 Y HN 0.282 nan 8.280 nan 0.000 0.461 20 V N 2.171 122.159 119.914 0.122 0.000 2.513 20 V HA 0.634 4.754 4.120 -0.000 0.000 0.299 20 V C -0.375 175.765 176.094 0.076 0.000 1.035 20 V CA -0.424 61.850 62.300 -0.042 0.000 0.889 20 V CB 1.647 33.231 31.823 -0.398 0.000 0.988 20 V HN 0.824 nan 8.190 nan 0.000 0.440 21 S N 5.454 121.216 115.700 0.103 0.000 2.520 21 S HA 0.573 5.043 4.470 -0.000 0.000 0.324 21 S C -0.795 173.854 174.600 0.082 0.000 1.069 21 S CA -0.597 57.658 58.200 0.092 0.000 1.121 21 S CB 0.242 63.525 63.200 0.137 0.000 0.971 21 S HN 0.437 nan 8.310 nan 0.000 0.463 22 L N 5.471 126.730 121.223 0.059 0.000 2.367 22 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 22 L C 0.483 177.393 176.870 0.066 0.000 1.129 22 L CA 0.458 55.367 54.840 0.115 0.000 0.839 22 L CB 0.713 42.860 42.059 0.146 0.000 1.133 22 L HN 0.592 nan 8.230 nan 0.000 0.453 23 K N 3.526 123.982 120.400 0.094 0.000 2.213 23 K HA 0.741 5.061 4.320 -0.000 0.000 0.270 23 K C -0.544 176.107 176.600 0.085 0.000 1.002 23 K CA -0.492 55.833 56.287 0.063 0.000 0.868 23 K CB 1.786 34.319 32.500 0.055 0.000 1.093 23 K HN 0.632 nan 8.250 nan 0.000 0.454 24 A N 3.445 126.311 122.820 0.077 0.000 2.337 24 A HA 0.547 4.867 4.320 -0.000 0.000 0.331 24 A C -1.863 175.782 177.584 0.102 0.000 1.137 24 A CA -1.224 50.877 52.037 0.106 0.000 0.807 24 A CB 0.584 19.666 19.000 0.136 0.000 1.250 24 A HN 0.534 nan 8.150 nan 0.000 0.468 25 P HA 0.198 nan 4.420 nan 0.000 0.261 25 P C -0.254 177.112 177.300 0.110 0.000 1.352 25 P CA -0.338 62.821 63.100 0.098 0.000 0.891 25 P CB -0.198 31.556 31.700 0.090 0.000 1.383 26 L N 1.610 122.913 121.223 0.134 0.000 2.640 26 L HA -0.090 4.250 4.340 -0.000 0.000 0.300 26 L C 1.706 178.650 176.870 0.125 0.000 1.259 26 L CA 1.543 56.472 54.840 0.149 0.000 0.879 26 L CB -0.511 41.661 42.059 0.188 0.000 1.125 26 L HN 0.178 nan 8.230 nan 0.000 0.507 27 T N -1.277 113.349 114.554 0.121 0.000 3.057 27 T HA 0.229 4.579 4.350 -0.000 0.000 0.254 27 T C 0.622 175.384 174.700 0.104 0.000 0.965 27 T CA -0.405 61.756 62.100 0.102 0.000 0.978 27 T CB 0.352 69.272 68.868 0.087 0.000 1.169 27 T HN 0.202 nan 8.240 nan 0.000 0.489 28 K N 3.003 123.472 120.400 0.116 0.000 2.110 28 K HA 0.588 4.908 4.320 -0.000 0.000 0.263 28 K C -2.731 173.954 176.600 0.141 0.000 0.975 28 K CA -2.450 53.906 56.287 0.116 0.000 0.895 28 K CB 0.603 33.170 32.500 0.112 0.000 1.060 28 K HN 0.154 nan 8.250 nan 0.000 0.448 29 P HA 0.050 nan 4.420 nan 0.000 0.271 29 P C -0.779 176.638 177.300 0.194 0.000 1.218 29 P CA -0.533 62.660 63.100 0.155 0.000 0.780 29 P CB 0.450 32.220 31.700 0.117 0.000 0.901 30 L N 3.218 124.591 121.223 0.250 0.000 2.331 30 L HA 0.174 4.514 4.340 -0.000 0.000 0.278 30 L C 1.561 178.669 176.870 0.397 0.000 1.106 30 L CA 0.648 55.691 54.840 0.337 0.000 0.824 30 L CB -0.073 42.237 42.059 0.418 0.000 1.142 30 L HN 0.412 nan 8.230 nan 0.000 0.443 31 K N 2.176 122.763 120.400 0.313 0.000 2.374 31 K HA 0.571 4.891 4.320 -0.000 0.000 0.202 31 K C -0.268 176.342 176.600 0.017 0.000 1.040 31 K CA 0.072 56.489 56.287 0.217 0.000 1.085 31 K CB 0.925 33.488 32.500 0.105 0.000 0.873 31 K HN 0.682 nan 8.250 nan 0.000 0.539 32 A N 1.086 124.021 122.820 0.192 0.000 2.583 32 A HA 0.602 4.922 4.320 -0.000 0.000 0.292 32 A C -1.798 175.967 177.584 0.301 0.000 1.045 32 A CA -0.933 51.123 52.037 0.030 0.000 0.672 32 A CB 0.727 19.666 19.000 -0.102 0.000 1.283 32 A HN 0.160 nan 8.150 nan 0.000 0.419 33 F N -1.644 118.486 119.950 0.299 0.000 2.713 33 F HA 0.871 5.398 4.527 -0.000 0.000 0.311 33 F C -0.590 175.299 175.800 0.150 0.000 1.141 33 F CA -0.749 57.382 58.000 0.217 0.000 0.939 33 F CB 1.145 40.291 39.000 0.242 0.000 1.325 33 F HN 0.498 nan 8.300 nan 0.000 0.453 34 T N 1.785 116.591 114.554 0.421 0.000 2.863 34 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 34 T C -1.500 173.422 174.700 0.370 0.000 1.009 34 T CA -0.799 61.501 62.100 0.333 0.000 0.989 34 T CB 1.923 70.809 68.868 0.031 0.000 1.004 34 T HN 0.797 nan 8.240 nan 0.000 0.455 35 V N 2.121 122.150 119.914 0.191 0.000 2.709 35 V HA 0.655 4.774 4.120 -0.000 0.000 0.308 35 V C -1.105 174.918 176.094 -0.118 0.000 1.062 35 V CA -0.421 61.860 62.300 -0.033 0.000 0.901 35 V CB 1.195 32.817 31.823 -0.335 0.000 1.003 35 V HN 1.162 nan 8.190 nan 0.000 0.425 36 c N 6.601 125.130 118.600 -0.119 0.000 2.707 36 c HA 0.963 5.533 4.570 -0.000 0.000 0.313 36 c C -0.610 173.331 174.090 -0.248 0.000 1.209 36 c CA -0.817 55.376 56.329 -0.227 0.000 1.635 36 c CB 0.925 43.371 42.510 -0.106 0.000 2.206 36 c HN 0.966 nan 8.230 nan 0.000 0.485 37 L N -0.147 120.883 121.223 -0.322 0.000 2.999 37 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 37 L C -1.146 175.596 176.870 -0.214 0.000 1.044 37 L CA -0.622 54.100 54.840 -0.196 0.000 0.943 37 L CB 0.884 42.888 42.059 -0.090 0.000 1.522 37 L HN 0.666 nan 8.230 nan 0.000 0.400 38 H N 0.029 118.953 119.070 -0.243 0.000 2.466 38 H HA 0.833 5.389 4.556 -0.000 0.000 0.338 38 H C -1.338 173.758 175.328 -0.385 0.000 1.091 38 H CA -0.038 55.673 56.048 -0.561 0.000 1.207 38 H CB 1.597 30.602 29.762 -1.263 0.000 1.466 38 H HN 0.660 nan 8.280 nan 0.000 0.493 39 F N 1.585 121.386 119.950 -0.249 0.000 2.643 39 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 39 F C -2.289 173.614 175.800 0.173 0.000 1.096 39 F CA -1.175 56.826 58.000 0.001 0.000 0.953 39 F CB 1.446 40.512 39.000 0.109 0.000 1.345 39 F HN 0.369 nan 8.300 nan 0.000 0.468 40 Y N 1.468 121.988 120.300 0.367 0.000 2.332 40 Y HA 0.646 5.196 4.550 -0.000 0.000 0.325 40 Y C -0.987 175.047 175.900 0.223 0.000 1.054 40 Y CA -1.009 57.240 58.100 0.248 0.000 1.119 40 Y CB 1.523 40.213 38.460 0.382 0.000 1.168 40 Y HN 1.100 nan 8.280 nan 0.000 0.439 41 T N 3.178 117.850 114.554 0.195 0.000 2.802 41 T HA 0.333 4.683 4.350 -0.000 0.000 0.311 41 T C -0.345 174.292 174.700 -0.105 0.000 1.405 41 T CA -0.414 61.631 62.100 -0.091 0.000 1.016 41 T CB 1.713 70.478 68.868 -0.172 0.000 1.352 41 T HN 0.702 nan 8.240 nan 0.000 0.498 42 E N 1.008 121.120 120.200 -0.146 0.000 2.481 42 E HA 0.185 4.535 4.350 -0.000 0.000 0.198 42 E C 1.370 177.932 176.600 -0.063 0.000 1.027 42 E CA -0.119 56.231 56.400 -0.084 0.000 0.900 42 E CB 0.193 29.846 29.700 -0.077 0.000 0.993 42 E HN 0.362 nan 8.360 nan 0.000 0.482 43 L N 0.669 121.819 121.223 -0.122 0.000 2.187 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 43 L C 2.030 178.957 176.870 0.094 0.000 1.100 43 L CA 1.498 56.310 54.840 -0.047 0.000 0.765 43 L CB -0.774 41.163 42.059 -0.202 0.000 0.904 43 L HN 0.067 nan 8.230 nan 0.000 0.437 44 S N -0.571 115.147 115.700 0.029 0.000 2.387 44 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 44 S C 1.595 176.354 174.600 0.266 0.000 1.035 44 S CA 1.469 59.665 58.200 -0.007 0.000 1.014 44 S CB -0.280 62.685 63.200 -0.392 0.000 0.836 44 S HN 0.682 nan 8.310 nan 0.000 0.466 45 S N 0.109 115.909 115.700 0.168 0.000 2.574 45 S HA 0.207 4.677 4.470 -0.000 0.000 0.242 45 S C 1.018 175.705 174.600 0.146 0.000 0.982 45 S CA 0.253 58.564 58.200 0.185 0.000 0.977 45 S CB 0.199 63.477 63.200 0.131 0.000 0.814 45 S HN 0.609 nan 8.310 nan 0.000 0.464 46 T N -0.411 114.234 114.554 0.152 0.000 3.125 46 T HA 0.358 4.708 4.350 -0.000 0.000 0.252 46 T C 0.770 175.552 174.700 0.137 0.000 0.981 46 T CA -0.023 62.148 62.100 0.119 0.000 1.069 46 T CB 0.200 69.119 68.868 0.084 0.000 1.091 46 T HN 0.582 nan 8.240 nan 0.000 0.460 47 R N 0.346 120.957 120.500 0.185 0.000 3.467 47 R HA 0.810 5.150 4.340 -0.000 0.000 0.202 47 R C -0.402 176.072 176.300 0.289 0.000 1.167 47 R CA -0.800 55.417 56.100 0.195 0.000 0.808 47 R CB 0.159 30.549 30.300 0.149 0.000 1.357 47 R HN 0.269 nan 8.270 nan 0.000 0.429 48 G N -0.607 108.333 108.800 0.234 0.000 2.619 48 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 48 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 48 G C -1.734 173.153 174.900 -0.022 0.000 1.334 48 G CA -0.807 44.364 45.100 0.119 0.000 0.934 48 G HN 0.560 nan 8.290 nan 0.000 0.476 49 Y N -1.145 118.880 120.300 -0.459 0.000 2.689 49 Y HA 0.812 5.362 4.550 -0.000 0.000 0.333 49 Y C -0.040 175.189 175.900 -1.119 0.000 1.190 49 Y CA -1.672 56.061 58.100 -0.612 0.000 1.063 49 Y CB 1.409 39.675 38.460 -0.323 0.000 1.294 49 Y HN 0.656 nan 8.280 nan 0.000 0.466 50 S N 0.657 116.079 115.700 -0.463 0.000 2.457 50 S HA 0.494 4.964 4.470 -0.000 0.000 0.289 50 S C 0.079 174.630 174.600 -0.082 0.000 1.163 50 S CA -0.647 57.395 58.200 -0.263 0.000 1.078 50 S CB 0.055 63.247 63.200 -0.014 0.000 0.987 50 S HN 0.730 nan 8.310 nan 0.000 0.482 51 I N 2.975 123.540 120.570 -0.009 0.000 2.731 51 I HA 0.315 4.485 4.170 -0.000 0.000 0.260 51 I C 0.100 176.313 176.117 0.161 0.000 1.138 51 I CA 0.378 61.679 61.300 0.001 0.000 1.461 51 I CB 0.143 38.107 38.000 -0.059 0.000 1.128 51 I HN 0.609 nan 8.210 nan 0.000 0.438 52 F N 0.347 120.327 119.950 0.051 0.000 2.588 52 F HA 0.506 5.033 4.527 -0.000 0.000 0.314 52 F C -0.695 175.160 175.800 0.091 0.000 1.134 52 F CA -0.613 57.428 58.000 0.069 0.000 0.961 52 F CB 1.842 40.902 39.000 0.100 0.000 1.239 52 F HN -0.382 nan 8.300 nan 0.000 0.448 53 S N 5.479 120.831 115.700 -0.581 0.000 2.605 53 S HA 0.517 4.987 4.470 -0.000 0.000 0.308 53 S C -2.086 172.267 174.600 -0.413 0.000 1.113 53 S CA -0.310 57.701 58.200 -0.315 0.000 1.049 53 S CB 0.569 63.637 63.200 -0.221 0.000 1.001 53 S HN 0.591 nan 8.310 nan 0.000 0.480 54 Y N 3.559 123.706 120.300 -0.255 0.000 2.331 54 Y HA 0.702 5.252 4.550 -0.000 0.000 0.334 54 Y C -0.448 175.419 175.900 -0.056 0.000 0.960 54 Y CA -0.531 57.473 58.100 -0.160 0.000 1.130 54 Y CB 1.510 39.949 38.460 -0.034 0.000 1.164 54 Y HN 0.809 nan 8.280 nan 0.000 0.458 55 A N 3.876 126.685 122.820 -0.019 0.000 2.455 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 55 A C -0.980 176.770 177.584 0.277 0.000 1.040 55 A CA -0.649 51.472 52.037 0.139 0.000 0.697 55 A CB 1.110 20.139 19.000 0.049 0.000 1.265 55 A HN 0.621 nan 8.150 nan 0.000 0.407 56 T N 1.595 116.345 114.554 0.327 0.000 2.945 56 T HA 0.350 4.700 4.350 -0.000 0.000 0.286 56 T C 1.080 175.857 174.700 0.128 0.000 1.025 56 T CA -0.868 61.400 62.100 0.281 0.000 1.039 56 T CB 1.443 70.423 68.868 0.186 0.000 1.068 56 T HN 0.648 nan 8.240 nan 0.000 0.497 57 K N 0.937 121.145 120.400 -0.321 0.000 2.519 57 K HA -0.104 4.216 4.320 -0.000 0.000 0.196 57 K C 1.555 178.091 176.600 -0.107 0.000 1.041 57 K CA 0.916 56.997 56.287 -0.344 0.000 0.954 57 K CB 0.226 32.386 32.500 -0.567 0.000 0.774 57 K HN 0.441 nan 8.250 nan 0.000 0.480 58 R N 0.678 121.155 120.500 -0.039 0.000 2.279 58 R HA 0.029 4.369 4.340 -0.000 0.000 0.195 58 R C -0.099 176.222 176.300 0.035 0.000 0.905 58 R CA 0.208 56.306 56.100 -0.003 0.000 1.044 58 R CB 0.619 30.919 30.300 -0.000 0.000 1.056 58 R HN 0.174 nan 8.270 nan 0.000 0.535 59 Q N 0.234 120.075 119.800 0.070 0.000 2.284 59 Q HA 0.064 4.404 4.340 -0.000 0.000 0.269 59 Q C -0.853 175.204 176.000 0.095 0.000 1.026 59 Q CA -0.512 55.336 55.803 0.073 0.000 0.831 59 Q CB 1.951 30.741 28.738 0.087 0.000 1.322 59 Q HN 0.154 nan 8.270 nan 0.000 0.419 60 D N 2.098 122.535 120.400 0.061 0.000 2.367 60 D HA 0.025 4.665 4.640 -0.000 0.000 0.207 60 D C -0.515 175.809 176.300 0.039 0.000 1.034 60 D CA 0.173 54.212 54.000 0.064 0.000 0.861 60 D CB 0.439 41.264 40.800 0.043 0.000 0.943 60 D HN 0.427 nan 8.370 nan 0.000 0.515 61 N N 1.279 119.985 118.700 0.009 0.000 2.699 61 N HA 0.079 4.819 4.740 -0.000 0.000 0.317 61 N C 0.665 176.146 175.510 -0.047 0.000 1.661 61 N CA -0.159 52.877 53.050 -0.024 0.000 0.979 61 N CB 1.268 39.708 38.487 -0.078 0.000 1.329 61 N HN 0.228 nan 8.380 nan 0.000 0.497 62 E N 0.791 121.011 120.200 0.033 0.000 2.007 62 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 62 E C 0.319 176.832 176.600 -0.146 0.000 0.999 62 E CA 1.072 57.468 56.400 -0.006 0.000 0.811 62 E CB 0.222 30.029 29.700 0.178 0.000 0.762 62 E HN 0.488 nan 8.360 nan 0.000 0.450 63 I N -0.231 120.299 120.570 -0.067 0.000 2.509 63 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 63 I C -1.843 174.341 176.117 0.111 0.000 1.020 63 I CA -1.159 60.092 61.300 -0.083 0.000 1.088 63 I CB 1.945 39.840 38.000 -0.175 0.000 1.267 63 I HN 0.112 nan 8.210 nan 0.000 0.430 64 L N 7.817 129.088 121.223 0.082 0.000 2.562 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.266 64 L C -1.882 175.178 176.870 0.317 0.000 0.949 64 L CA -0.129 54.831 54.840 0.200 0.000 0.879 64 L CB 1.625 43.733 42.059 0.081 0.000 1.278 64 L HN 0.658 nan 8.230 nan 0.000 0.404 65 I N 4.710 125.559 120.570 0.464 0.000 2.460 65 I HA 0.577 4.747 4.170 -0.000 0.000 0.298 65 I C -1.139 175.251 176.117 0.455 0.000 0.989 65 I CA -0.511 61.097 61.300 0.514 0.000 1.173 65 I CB 1.753 40.066 38.000 0.522 0.000 1.338 65 I HN 0.602 nan 8.210 nan 0.000 0.456 66 F N 5.796 125.888 119.950 0.237 0.000 2.622 66 F HA 0.304 4.831 4.527 -0.000 0.000 0.318 66 F C -1.528 174.305 175.800 0.054 0.000 1.135 66 F CA -0.751 57.299 58.000 0.083 0.000 1.015 66 F CB 1.753 40.764 39.000 0.020 0.000 1.275 66 F HN 0.460 nan 8.300 nan 0.000 0.457 67 W N 6.559 127.556 121.300 -0.506 0.000 2.390 67 W HA 0.594 5.254 4.660 -0.000 0.000 0.312 67 W C -1.181 175.141 176.519 -0.329 0.000 1.123 67 W CA -0.469 56.561 57.345 -0.525 0.000 1.202 67 W CB 1.770 30.618 29.460 -1.020 0.000 1.251 67 W HN 0.683 nan 8.180 nan 0.000 0.511 68 S N 5.152 120.447 115.700 -0.676 0.000 2.513 68 S HA 0.384 4.854 4.470 -0.000 0.000 0.299 68 S C -0.646 173.558 174.600 -0.660 0.000 1.087 68 S CA -0.964 57.000 58.200 -0.393 0.000 1.012 68 S CB 2.557 65.682 63.200 -0.126 0.000 1.044 68 S HN 0.556 nan 8.310 nan 0.000 0.485 69 K N 0.633 120.886 120.400 -0.244 0.000 2.382 69 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 69 K C -0.380 176.140 176.600 -0.134 0.000 1.009 69 K CA 0.394 56.628 56.287 -0.088 0.000 0.970 69 K CB 0.091 32.633 32.500 0.070 0.000 0.934 69 K HN 0.767 nan 8.250 nan 0.000 0.479 70 D N 1.092 121.454 120.400 -0.064 0.000 2.978 70 D HA -0.235 4.405 4.640 -0.000 0.000 0.205 70 D C 0.483 176.705 176.300 -0.131 0.000 1.093 70 D CA 1.648 55.615 54.000 -0.056 0.000 1.006 70 D CB -0.892 39.891 40.800 -0.030 0.000 1.116 70 D HN 0.525 nan 8.370 nan 0.000 0.419 71 I N -1.516 118.890 120.570 -0.274 0.000 3.818 71 I HA 0.519 4.689 4.170 -0.000 0.000 0.242 71 I C 1.588 177.467 176.117 -0.396 0.000 1.111 71 I CA 0.769 61.898 61.300 -0.286 0.000 1.576 71 I CB 0.368 38.198 38.000 -0.284 0.000 1.572 71 I HN 0.197 nan 8.210 nan 0.000 0.450 72 G N -1.066 107.280 108.800 -0.758 0.000 2.373 72 G HA2 0.104 4.064 3.960 -0.000 0.000 0.250 72 G HA3 0.104 4.064 3.960 -0.000 0.000 0.250 72 G C -1.740 172.628 174.900 -0.886 0.000 1.304 72 G CA -0.869 43.693 45.100 -0.897 0.000 0.948 72 G HN -0.062 nan 8.290 nan 0.000 0.474 73 Y N 0.633 120.827 120.300 -0.178 0.000 2.326 73 Y HA 0.541 5.091 4.550 -0.000 0.000 0.333 73 Y C 1.098 176.979 175.900 -0.031 0.000 1.240 73 Y CA 0.883 59.003 58.100 0.033 0.000 1.365 73 Y CB 1.711 40.252 38.460 0.134 0.000 1.289 73 Y HN 0.617 nan 8.280 nan 0.000 0.548 74 S N 3.922 119.771 115.700 0.248 0.000 2.746 74 S HA 0.397 4.867 4.470 -0.000 0.000 0.273 74 S C -1.493 173.259 174.600 0.253 0.000 1.172 74 S CA -0.655 57.627 58.200 0.136 0.000 1.116 74 S CB -0.177 63.037 63.200 0.024 0.000 1.057 74 S HN 0.445 nan 8.310 nan 0.000 0.483 75 F N 4.677 124.668 119.950 0.067 0.000 2.404 75 F HA 0.728 5.255 4.527 -0.000 0.000 0.339 75 F C 0.119 175.944 175.800 0.041 0.000 1.105 75 F CA -0.062 58.017 58.000 0.132 0.000 1.087 75 F CB 1.845 40.986 39.000 0.235 0.000 1.143 75 F HN 0.613 nan 8.300 nan 0.000 0.491 76 T N 6.268 120.404 114.554 -0.697 0.000 3.032 76 T HA 0.590 4.940 4.350 -0.000 0.000 0.312 76 T C -1.884 172.344 174.700 -0.787 0.000 1.078 76 T CA -0.607 61.093 62.100 -0.667 0.000 1.028 76 T CB 0.905 69.568 68.868 -0.342 0.000 1.091 76 T HN 0.872 nan 8.240 nan 0.000 0.457 77 V N 3.296 122.746 119.914 -0.772 0.000 2.815 77 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 77 V C 1.096 176.790 176.094 -0.666 0.000 1.064 77 V CA 0.712 62.599 62.300 -0.689 0.000 0.952 77 V CB 1.041 32.325 31.823 -0.898 0.000 1.020 77 V HN 2.008 nan 8.190 nan 0.000 0.439 78 G N 2.976 111.386 108.800 -0.650 0.000 2.258 78 G HA2 0.039 3.999 3.960 -0.000 0.000 0.274 78 G HA3 0.039 3.999 3.960 -0.000 0.000 0.274 78 G C 1.558 176.245 174.900 -0.355 0.000 1.021 78 G CA 1.204 45.887 45.100 -0.696 0.000 0.798 78 G HN 2.721 nan 8.290 nan 0.000 0.507 79 G N -2.475 106.164 108.800 -0.269 0.000 2.217 79 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.246 79 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.246 79 G C 0.483 175.266 174.900 -0.195 0.000 0.990 79 G CA 0.682 45.673 45.100 -0.181 0.000 0.627 79 G HN 1.794 nan 8.290 nan 0.000 0.522 80 S N 0.478 116.028 115.700 -0.249 0.000 2.525 80 S HA 0.633 5.103 4.470 -0.000 0.000 0.290 80 S C -0.241 174.217 174.600 -0.236 0.000 1.152 80 S CA -0.549 57.524 58.200 -0.212 0.000 1.072 80 S CB 2.409 65.494 63.200 -0.192 0.000 1.027 80 S HN 0.418 nan 8.310 nan 0.000 0.500 81 E N 0.927 121.013 120.200 -0.190 0.000 2.207 81 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 81 E C -1.431 175.071 176.600 -0.164 0.000 0.927 81 E CA -0.624 55.662 56.400 -0.190 0.000 0.799 81 E CB 1.424 31.017 29.700 -0.180 0.000 1.172 81 E HN 0.390 nan 8.360 nan 0.000 0.404 82 I N 2.845 123.324 120.570 -0.151 0.000 2.969 82 I HA 0.356 4.526 4.170 -0.000 0.000 0.307 82 I C -1.916 174.039 176.117 -0.270 0.000 1.149 82 I CA -0.813 60.371 61.300 -0.195 0.000 1.008 82 I CB 1.843 39.760 38.000 -0.138 0.000 1.232 82 I HN 0.387 nan 8.210 nan 0.000 0.435 83 L N 5.892 126.847 121.223 -0.446 0.000 2.365 83 L HA 0.558 4.898 4.340 -0.000 0.000 0.273 83 L C -1.402 175.014 176.870 -0.756 0.000 1.000 83 L CA -0.069 54.515 54.840 -0.428 0.000 0.819 83 L CB 1.438 43.333 42.059 -0.274 0.000 1.284 83 L HN 0.305 nan 8.230 nan 0.000 0.418 84 F N 1.493 121.344 119.950 -0.165 0.000 2.366 84 F HA 0.430 4.957 4.527 -0.000 0.000 0.366 84 F C 0.461 176.241 175.800 -0.034 0.000 1.096 84 F CA -0.858 57.069 58.000 -0.121 0.000 1.060 84 F CB 0.993 39.851 39.000 -0.236 0.000 1.282 84 F HN 0.394 nan 8.300 nan 0.000 0.450 85 E N 1.776 122.018 120.200 0.069 0.000 2.360 85 E HA 0.393 4.743 4.350 -0.000 0.000 0.269 85 E C -0.784 175.878 176.600 0.104 0.000 1.022 85 E CA -0.147 56.266 56.400 0.021 0.000 0.887 85 E CB 1.204 30.892 29.700 -0.020 0.000 0.990 85 E HN 0.282 nan 8.360 nan 0.000 0.426 86 V N 5.702 125.661 119.914 0.075 0.000 2.444 86 V HA 0.204 4.324 4.120 -0.000 0.000 0.294 86 V C -1.500 174.673 176.094 0.132 0.000 1.022 86 V CA -1.091 61.315 62.300 0.177 0.000 0.850 86 V CB 1.516 33.554 31.823 0.359 0.000 0.992 86 V HN 0.749 nan 8.190 nan 0.000 0.426 87 P HA 0.061 nan 4.420 nan 0.000 0.215 87 P C 0.353 177.719 177.300 0.109 0.000 1.157 87 P CA 0.390 63.542 63.100 0.088 0.000 0.869 87 P CB 0.770 32.509 31.700 0.065 0.000 0.781 88 E N 0.472 120.744 120.200 0.119 0.000 2.167 88 E HA 0.366 4.716 4.350 -0.000 0.000 0.284 88 E C -1.253 175.438 176.600 0.153 0.000 1.016 88 E CA -0.589 55.881 56.400 0.116 0.000 0.817 88 E CB 1.274 31.030 29.700 0.092 0.000 1.080 88 E HN -0.203 nan 8.360 nan 0.000 0.397 89 V N 4.014 124.017 119.914 0.149 0.000 2.581 89 V HA 0.528 4.648 4.120 -0.000 0.000 0.303 89 V C -0.525 175.623 176.094 0.091 0.000 1.041 89 V CA -0.109 62.280 62.300 0.148 0.000 0.907 89 V CB 2.089 34.028 31.823 0.194 0.000 0.994 89 V HN 0.796 nan 8.190 nan 0.000 0.442 90 T N 4.111 118.704 114.554 0.064 0.000 2.900 90 T HA 0.512 4.862 4.350 -0.000 0.000 0.303 90 T C -1.450 173.279 174.700 0.048 0.000 1.142 90 T CA -0.318 61.816 62.100 0.056 0.000 1.007 90 T CB 1.729 70.631 68.868 0.057 0.000 1.156 90 T HN 0.470 nan 8.240 nan 0.000 0.490 91 V N 3.697 123.653 119.914 0.070 0.000 2.348 91 V HA 0.824 4.944 4.120 -0.000 0.000 0.270 91 V C 0.255 176.434 176.094 0.143 0.000 1.037 91 V CA 0.438 62.810 62.300 0.119 0.000 0.872 91 V CB 0.212 32.109 31.823 0.124 0.000 1.002 91 V HN 1.149 nan 8.190 nan 0.000 0.464 92 A N 7.169 130.068 122.820 0.132 0.000 2.544 92 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 92 A C -3.222 174.177 177.584 -0.309 0.000 1.055 92 A CA -1.091 50.898 52.037 -0.081 0.000 0.651 92 A CB 1.271 20.226 19.000 -0.075 0.000 1.296 92 A HN 0.535 nan 8.150 nan 0.000 0.431 93 P HA 0.474 nan 4.420 nan 0.000 0.272 93 P C -0.893 176.211 177.300 -0.327 0.000 1.223 93 P CA -0.101 62.694 63.100 -0.508 0.000 0.784 93 P CB 0.832 32.331 31.700 -0.334 0.000 0.923 94 V N 1.915 121.529 119.914 -0.501 0.000 2.709 94 V HA 0.274 4.394 4.120 -0.000 0.000 0.308 94 V C -0.607 175.114 176.094 -0.622 0.000 1.062 94 V CA -0.520 61.466 62.300 -0.524 0.000 0.901 94 V CB 1.685 33.120 31.823 -0.647 0.000 1.003 94 V HN 0.581 nan 8.190 nan 0.000 0.425 95 H N 5.241 123.931 119.070 -0.634 0.000 2.476 95 H HA 0.738 5.294 4.556 -0.000 0.000 0.328 95 H C -0.519 174.517 175.328 -0.487 0.000 1.073 95 H CA -0.502 55.066 56.048 -0.799 0.000 1.229 95 H CB 1.206 30.468 29.762 -0.833 0.000 1.432 95 H HN 0.705 nan 8.280 nan 0.000 0.477 96 I N 2.162 122.217 120.570 -0.858 0.000 2.569 96 I HA 0.554 4.724 4.170 -0.000 0.000 0.296 96 I C -1.101 174.499 176.117 -0.860 0.000 1.028 96 I CA -0.866 59.958 61.300 -0.793 0.000 1.082 96 I CB 1.735 39.371 38.000 -0.606 0.000 1.264 96 I HN 0.474 nan 8.210 nan 0.000 0.429 97 c N 3.097 121.276 118.600 -0.702 0.000 2.493 97 c HA 0.806 5.376 4.570 -0.000 0.000 0.326 97 c C 0.240 174.063 174.090 -0.445 0.000 1.200 97 c CA -0.129 55.904 56.329 -0.494 0.000 1.739 97 c CB 1.701 43.943 42.510 -0.448 0.000 2.300 97 c HN 0.876 nan 8.230 nan 0.000 0.500 98 T N 2.003 116.377 114.554 -0.300 0.000 2.991 98 T HA 0.661 5.011 4.350 -0.000 0.000 0.303 98 T C -0.789 173.881 174.700 -0.051 0.000 1.015 98 T CA -0.174 61.765 62.100 -0.267 0.000 1.007 98 T CB 0.916 69.574 68.868 -0.349 0.000 1.034 98 T HN 0.924 nan 8.240 nan 0.000 0.446 99 S N 3.363 119.038 115.700 -0.041 0.000 2.570 99 S HA 0.851 5.321 4.470 -0.000 0.000 0.286 99 S C -1.616 172.980 174.600 -0.006 0.000 1.099 99 S CA -0.949 57.257 58.200 0.009 0.000 0.913 99 S CB 1.838 65.037 63.200 -0.001 0.000 1.085 99 S HN 0.804 nan 8.310 nan 0.000 0.480 100 W N 1.779 122.793 121.300 -0.477 0.000 2.957 100 W HA 0.624 5.284 4.660 -0.000 0.000 0.336 100 W C -1.516 174.799 176.519 -0.341 0.000 1.087 100 W CA -0.397 56.718 57.345 -0.384 0.000 1.235 100 W CB 1.413 30.591 29.460 -0.471 0.000 1.399 100 W HN 0.903 nan 8.180 nan 0.000 0.480 101 E N 4.576 124.138 120.200 -1.064 0.000 2.216 101 E HA 0.217 4.567 4.350 -0.000 0.000 0.260 101 E C 0.337 176.211 176.600 -1.210 0.000 0.880 101 E CA -0.117 55.669 56.400 -1.022 0.000 0.765 101 E CB 2.318 31.747 29.700 -0.451 0.000 1.174 101 E HN 0.529 nan 8.360 nan 0.000 0.417 102 S N 3.646 118.539 115.700 -1.345 0.000 2.404 102 S HA -0.316 4.154 4.470 -0.000 0.000 0.230 102 S C 1.886 176.312 174.600 -0.290 0.000 1.046 102 S CA 2.289 60.089 58.200 -0.665 0.000 1.135 102 S CB -0.301 62.733 63.200 -0.276 0.000 1.056 102 S HN 0.705 nan 8.310 nan 0.000 0.426 103 A N 0.706 123.397 122.820 -0.215 0.000 1.896 103 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 103 A C 2.482 180.011 177.584 -0.091 0.000 1.206 103 A CA 3.237 55.209 52.037 -0.108 0.000 0.647 103 A CB -1.296 17.647 19.000 -0.095 0.000 0.828 103 A HN 0.927 nan 8.150 nan 0.000 0.455 104 S N -2.457 113.163 115.700 -0.133 0.000 2.486 104 S HA 0.369 4.839 4.470 -0.000 0.000 0.220 104 S C 1.532 176.090 174.600 -0.070 0.000 1.011 104 S CA 1.204 59.352 58.200 -0.087 0.000 0.921 104 S CB -0.301 62.845 63.200 -0.090 0.000 0.785 104 S HN 2.138 nan 8.310 nan 0.000 0.517 105 G N 1.369 110.087 108.800 -0.137 0.000 2.179 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 105 G C -0.018 174.902 174.900 0.034 0.000 1.010 105 G CA 0.422 45.512 45.100 -0.017 0.000 0.736 105 G HN 0.612 nan 8.290 nan 0.000 0.513 106 I N 0.753 121.290 120.570 -0.056 0.000 2.395 106 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 106 I C 0.871 177.028 176.117 0.067 0.000 1.023 106 I CA -0.763 60.546 61.300 0.016 0.000 1.350 106 I CB 1.533 39.519 38.000 -0.023 0.000 1.409 106 I HN 0.135 nan 8.210 nan 0.000 0.507 107 V N 3.577 123.600 119.914 0.181 0.000 2.513 107 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 107 V C -0.427 175.746 176.094 0.132 0.000 1.035 107 V CA -0.523 61.910 62.300 0.221 0.000 0.889 107 V CB 1.698 33.779 31.823 0.429 0.000 0.988 107 V HN 0.758 nan 8.190 nan 0.000 0.440 108 E N 3.584 123.808 120.200 0.039 0.000 2.191 108 E HA 0.559 4.909 4.350 -0.000 0.000 0.274 108 E C -1.779 174.728 176.600 -0.154 0.000 0.948 108 E CA -0.575 55.779 56.400 -0.077 0.000 0.802 108 E CB 2.330 32.025 29.700 -0.008 0.000 1.137 108 E HN 0.755 nan 8.360 nan 0.000 0.397 109 F N 3.312 122.889 119.950 -0.623 0.000 2.577 109 F HA 0.349 4.876 4.527 -0.000 0.000 0.344 109 F C -1.632 173.766 175.800 -0.671 0.000 1.145 109 F CA -0.683 56.868 58.000 -0.748 0.000 0.996 109 F CB 0.660 38.776 39.000 -1.473 0.000 1.248 109 F HN 0.436 nan 8.300 nan 0.000 0.447 110 W N 6.107 126.952 121.300 -0.758 0.000 2.335 110 W HA 0.635 5.295 4.660 -0.000 0.000 0.307 110 W C -1.004 175.108 176.519 -0.677 0.000 1.117 110 W CA -0.889 56.108 57.345 -0.579 0.000 1.228 110 W CB 1.607 30.776 29.460 -0.485 0.000 1.240 110 W HN 0.117 nan 8.180 nan 0.000 0.468 111 V N 5.194 124.949 119.914 -0.266 0.000 2.326 111 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 111 V C -0.461 175.503 176.094 -0.217 0.000 1.015 111 V CA -0.700 61.433 62.300 -0.278 0.000 0.823 111 V CB 1.030 32.750 31.823 -0.171 0.000 1.009 111 V HN 0.640 nan 8.190 nan 0.000 0.436 112 D N 4.654 124.887 120.400 -0.278 0.000 2.723 112 D HA -0.173 4.467 4.640 -0.000 0.000 0.236 112 D C 1.306 177.125 176.300 -0.801 0.000 1.138 112 D CA 1.728 55.503 54.000 -0.375 0.000 0.676 112 D CB -1.145 39.569 40.800 -0.143 0.000 1.069 112 D HN 1.296 nan 8.370 nan 0.000 0.430 113 G N -1.036 107.301 108.800 -0.772 0.000 2.168 113 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 113 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 113 G C 0.217 175.050 174.900 -0.112 0.000 0.977 113 G CA 0.791 45.473 45.100 -0.697 0.000 0.659 113 G HN 0.418 nan 8.290 nan 0.000 0.533 114 K N 0.746 121.127 120.400 -0.031 0.000 2.207 114 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 114 K C -2.856 173.698 176.600 -0.076 0.000 0.941 114 K CA -1.877 54.435 56.287 0.041 0.000 0.825 114 K CB 3.195 35.665 32.500 -0.050 0.000 1.119 114 K HN 0.141 nan 8.250 nan 0.000 0.430 115 P HA 0.362 nan 4.420 nan 0.000 0.299 115 P C -0.706 176.243 177.300 -0.585 0.000 1.323 115 P CA -0.827 61.626 63.100 -1.078 0.000 0.896 115 P CB 1.227 31.697 31.700 -2.051 0.000 1.081 116 R N 1.186 121.369 120.500 -0.529 0.000 2.500 116 R HA 0.341 4.681 4.340 -0.000 0.000 0.275 116 R C 0.158 176.323 176.300 -0.224 0.000 1.051 116 R CA -1.036 54.904 56.100 -0.267 0.000 1.088 116 R CB 0.214 30.408 30.300 -0.178 0.000 1.063 116 R HN 0.294 nan 8.270 nan 0.000 0.511 117 V N 3.388 123.249 119.914 -0.088 0.000 3.099 117 V HA -0.207 3.913 4.120 -0.000 0.000 0.283 117 V C 1.353 177.453 176.094 0.010 0.000 1.363 117 V CA 0.992 63.268 62.300 -0.040 0.000 1.422 117 V CB -0.168 31.661 31.823 0.010 0.000 0.944 117 V HN 0.536 nan 8.190 nan 0.000 0.527 118 R N 3.835 124.330 120.500 -0.008 0.000 2.531 118 R HA 0.579 4.919 4.340 -0.000 0.000 0.273 118 R C -0.430 175.912 176.300 0.070 0.000 1.070 118 R CA -0.560 55.557 56.100 0.029 0.000 1.112 118 R CB 0.920 31.215 30.300 -0.007 0.000 1.049 118 R HN 0.668 nan 8.270 nan 0.000 0.508 119 K N -0.008 120.458 120.400 0.111 0.000 2.466 119 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 119 K C -0.863 175.791 176.600 0.091 0.000 1.011 119 K CA -0.692 55.640 56.287 0.075 0.000 0.871 119 K CB 2.302 34.826 32.500 0.040 0.000 1.404 119 K HN 0.350 nan 8.250 nan 0.000 0.450 120 S N 0.900 116.636 115.700 0.060 0.000 2.475 120 S HA 0.698 5.168 4.470 -0.000 0.000 0.298 120 S C -1.566 173.097 174.600 0.105 0.000 1.119 120 S CA -0.661 57.587 58.200 0.082 0.000 1.085 120 S CB 0.410 63.637 63.200 0.044 0.000 1.028 120 S HN 0.417 nan 8.310 nan 0.000 0.489 121 L N 4.470 125.802 121.223 0.182 0.000 2.588 121 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 121 L C -0.566 176.468 176.870 0.273 0.000 0.935 121 L CA -0.094 54.850 54.840 0.174 0.000 0.891 121 L CB 1.367 43.530 42.059 0.173 0.000 1.318 121 L HN 0.769 nan 8.230 nan 0.000 0.409 122 K N 3.077 123.561 120.400 0.141 0.000 3.490 122 K HA -0.236 4.084 4.320 -0.000 0.000 0.273 122 K C -0.069 176.753 176.600 0.370 0.000 0.916 122 K CA 0.813 57.206 56.287 0.176 0.000 0.718 122 K CB -0.717 31.763 32.500 -0.034 0.000 1.477 122 K HN 0.692 nan 8.250 nan 0.000 0.452 123 K N 0.165 120.716 120.400 0.252 0.000 2.504 123 K HA -0.038 4.282 4.320 -0.000 0.000 0.278 123 K C 1.269 177.999 176.600 0.217 0.000 1.025 123 K CA 1.430 57.832 56.287 0.192 0.000 1.093 123 K CB 0.018 32.580 32.500 0.103 0.000 0.873 123 K HN 0.563 nan 8.250 nan 0.000 0.483 124 G N 2.807 111.731 108.800 0.207 0.000 2.217 124 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 124 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 124 G C -0.110 174.950 174.900 0.266 0.000 0.990 124 G CA 0.251 45.457 45.100 0.176 0.000 0.627 124 G HN 0.698 nan 8.290 nan 0.000 0.522 125 Y N 2.300 122.767 120.300 0.278 0.000 2.511 125 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 125 Y C 1.085 177.203 175.900 0.364 0.000 1.257 125 Y CA 1.332 59.600 58.100 0.280 0.000 1.469 125 Y CB 0.836 39.451 38.460 0.258 0.000 1.353 125 Y HN 0.475 nan 8.280 nan 0.000 0.617 126 T N 2.871 117.372 114.554 -0.089 0.000 2.879 126 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 126 T C -1.279 173.442 174.700 0.036 0.000 0.993 126 T CA -0.919 61.266 62.100 0.142 0.000 0.975 126 T CB 0.638 69.543 68.868 0.060 0.000 0.981 126 T HN 0.455 nan 8.240 nan 0.000 0.439 127 V N 3.510 123.626 119.914 0.337 0.000 2.649 127 V HA 0.611 4.731 4.120 -0.000 0.000 0.292 127 V C 1.483 177.691 176.094 0.189 0.000 1.055 127 V CA -0.112 62.359 62.300 0.286 0.000 1.023 127 V CB 1.271 33.226 31.823 0.220 0.000 0.992 127 V HN 1.175 nan 8.190 nan 0.000 0.480 128 G N 2.349 111.264 108.800 0.191 0.000 2.503 128 G HA2 0.445 4.405 3.960 -0.000 0.000 0.257 128 G HA3 0.445 4.405 3.960 -0.000 0.000 0.257 128 G C 0.745 175.803 174.900 0.265 0.000 1.214 128 G CA 0.226 45.440 45.100 0.191 0.000 0.839 128 G HN 1.025 nan 8.290 nan 0.000 0.559 129 A N 0.745 123.691 122.820 0.210 0.000 1.997 129 A HA 0.231 4.551 4.320 -0.000 0.000 0.212 129 A C 1.266 178.980 177.584 0.216 0.000 1.178 129 A CA 0.782 52.955 52.037 0.226 0.000 0.698 129 A CB -0.214 18.884 19.000 0.163 0.000 0.842 129 A HN 0.759 nan 8.150 nan 0.000 0.458 130 E N 0.456 120.760 120.200 0.173 0.000 2.105 130 E HA 0.578 4.928 4.350 -0.000 0.000 0.285 130 E C -0.395 176.345 176.600 0.233 0.000 1.055 130 E CA -0.111 56.387 56.400 0.163 0.000 0.843 130 E CB 0.616 30.370 29.700 0.090 0.000 1.067 130 E HN 0.320 nan 8.360 nan 0.000 0.398 131 A N 3.185 126.125 122.820 0.201 0.000 2.527 131 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 131 A C -0.946 176.551 177.584 -0.145 0.000 1.117 131 A CA -0.837 51.225 52.037 0.041 0.000 0.723 131 A CB 2.327 21.070 19.000 -0.429 0.000 1.313 131 A HN 0.500 nan 8.150 nan 0.000 0.411 132 S N 1.017 116.482 115.700 -0.393 0.000 2.667 132 S HA 0.592 5.062 4.470 -0.000 0.000 0.304 132 S C -0.751 173.537 174.600 -0.520 0.000 1.135 132 S CA -0.474 57.394 58.200 -0.553 0.000 1.125 132 S CB -0.538 62.128 63.200 -0.890 0.000 0.996 132 S HN 0.468 nan 8.310 nan 0.000 0.474 133 I N 5.635 125.937 120.570 -0.447 0.000 2.353 133 I HA 0.514 4.684 4.170 -0.000 0.000 0.293 133 I C -0.273 175.650 176.117 -0.323 0.000 0.992 133 I CA -0.568 60.464 61.300 -0.447 0.000 1.268 133 I CB 1.246 39.058 38.000 -0.312 0.000 1.387 133 I HN 0.495 nan 8.210 nan 0.000 0.478 134 I N 6.600 126.934 120.570 -0.393 0.000 2.571 134 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 134 I C -1.076 174.881 176.117 -0.267 0.000 1.115 134 I CA -0.740 60.392 61.300 -0.279 0.000 1.045 134 I CB 2.308 40.113 38.000 -0.325 0.000 1.238 134 I HN 0.266 nan 8.210 nan 0.000 0.424 135 L N 4.884 126.022 121.223 -0.141 0.000 2.334 135 L HA 0.679 5.019 4.340 -0.000 0.000 0.277 135 L C 1.099 177.800 176.870 -0.283 0.000 1.075 135 L CA 0.670 55.446 54.840 -0.108 0.000 0.804 135 L CB 0.866 42.969 42.059 0.074 0.000 1.174 135 L HN 0.917 nan 8.230 nan 0.000 0.438 136 G N 1.602 110.126 108.800 -0.461 0.000 2.729 136 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 136 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 136 G C 0.382 174.958 174.900 -0.539 0.000 1.252 136 G CA -0.353 44.250 45.100 -0.829 0.000 0.751 136 G HN 0.484 nan 8.290 nan 0.000 0.527 137 Q N 0.617 120.100 119.800 -0.528 0.000 2.297 137 Q HA 0.612 4.952 4.340 -0.000 0.000 0.268 137 Q C -0.722 175.026 176.000 -0.420 0.000 1.045 137 Q CA -0.679 54.776 55.803 -0.580 0.000 0.861 137 Q CB 1.872 29.864 28.738 -1.243 0.000 1.344 137 Q HN 0.424 nan 8.270 nan 0.000 0.452 138 E N 1.688 121.760 120.200 -0.213 0.000 2.197 138 E HA 0.148 4.498 4.350 -0.000 0.000 0.281 138 E C -0.971 175.663 176.600 0.056 0.000 0.995 138 E CA -0.308 56.070 56.400 -0.035 0.000 0.808 138 E CB 0.915 30.690 29.700 0.125 0.000 1.093 138 E HN 0.398 nan 8.360 nan 0.000 0.394 139 Q N 2.995 122.823 119.800 0.047 0.000 2.267 139 Q HA 0.220 4.560 4.340 -0.000 0.000 0.255 139 Q C -0.162 175.885 176.000 0.078 0.000 0.923 139 Q CA -0.162 55.717 55.803 0.128 0.000 0.925 139 Q CB 1.224 29.987 28.738 0.042 0.000 1.195 139 Q HN 0.419 nan 8.270 nan 0.000 0.417 140 D N 0.887 121.328 120.400 0.069 0.000 2.402 140 D HA 0.066 4.706 4.640 -0.000 0.000 0.216 140 D C -0.129 176.179 176.300 0.013 0.000 1.128 140 D CA 0.319 54.335 54.000 0.026 0.000 0.833 140 D CB 0.790 41.599 40.800 0.015 0.000 0.971 140 D HN 0.479 nan 8.370 nan 0.000 0.503 141 S N -0.377 115.333 115.700 0.016 0.000 2.552 141 S HA 0.259 4.729 4.470 -0.000 0.000 0.272 141 S C -0.728 173.918 174.600 0.077 0.000 1.150 141 S CA -0.828 57.395 58.200 0.039 0.000 0.849 141 S CB 1.030 64.227 63.200 -0.006 0.000 1.113 141 S HN -0.061 nan 8.310 nan 0.000 0.458 142 F N 3.001 122.925 119.950 -0.042 0.000 2.460 142 F HA 0.343 4.870 4.527 -0.000 0.000 0.413 142 F C 1.788 177.550 175.800 -0.063 0.000 0.967 142 F CA 2.113 60.085 58.000 -0.046 0.000 1.122 142 F CB -0.326 38.652 39.000 -0.037 0.000 0.927 142 F HN 1.438 nan 8.300 nan 0.000 0.527 143 G N 2.947 111.507 108.800 -0.400 0.000 2.284 143 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.261 143 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.261 143 G C 0.450 175.217 174.900 -0.222 0.000 0.997 143 G CA 0.168 45.077 45.100 -0.319 0.000 0.621 143 G HN 1.611 nan 8.290 nan 0.000 0.534 144 G N -1.432 107.219 108.800 -0.249 0.000 2.772 144 G HA2 0.560 4.520 3.960 -0.000 0.000 0.284 144 G HA3 0.560 4.520 3.960 -0.000 0.000 0.284 144 G C -0.095 174.485 174.900 -0.533 0.000 1.217 144 G CA 0.536 45.200 45.100 -0.726 0.000 0.831 144 G HN 1.218 nan 8.290 nan 0.000 0.523 145 N N -0.644 117.688 118.700 -0.613 0.000 2.756 145 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 145 N C -0.311 175.151 175.510 -0.080 0.000 1.062 145 N CA 0.505 53.388 53.050 -0.278 0.000 0.696 145 N CB -1.097 37.318 38.487 -0.120 0.000 0.946 145 N HN 0.359 nan 8.380 nan 0.000 0.548 146 F N 0.831 120.732 119.950 -0.082 0.000 2.490 146 F HA 0.230 4.757 4.527 -0.000 0.000 0.336 146 F C 1.382 177.164 175.800 -0.030 0.000 1.178 146 F CA -0.466 57.492 58.000 -0.071 0.000 1.301 146 F CB 0.434 39.379 39.000 -0.091 0.000 1.175 146 F HN 0.037 nan 8.300 nan 0.000 0.593 147 E N 0.306 120.625 120.200 0.198 0.000 2.182 147 E HA 0.261 4.611 4.350 -0.000 0.000 0.258 147 E C 0.918 177.574 176.600 0.094 0.000 0.879 147 E CA -0.347 56.124 56.400 0.118 0.000 0.754 147 E CB 1.617 31.378 29.700 0.102 0.000 1.162 147 E HN 0.846 nan 8.360 nan 0.000 0.419 148 G N 2.021 110.871 108.800 0.083 0.000 2.485 148 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.221 148 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.221 148 G C 1.311 176.242 174.900 0.051 0.000 1.115 148 G CA 1.100 46.236 45.100 0.060 0.000 0.751 148 G HN 0.491 nan 8.290 nan 0.000 0.567 149 S N -0.609 115.130 115.700 0.065 0.000 2.603 149 S HA 0.100 4.570 4.470 -0.000 0.000 0.220 149 S C 1.559 176.215 174.600 0.092 0.000 0.967 149 S CA 0.399 58.643 58.200 0.073 0.000 0.920 149 S CB 0.251 63.496 63.200 0.075 0.000 0.773 149 S HN 0.534 nan 8.310 nan 0.000 0.529 150 Q N 1.044 120.896 119.800 0.086 0.000 2.172 150 Q HA 0.342 4.682 4.340 -0.000 0.000 0.217 150 Q C -0.476 175.525 176.000 0.000 0.000 0.832 150 Q CA -0.245 55.608 55.803 0.085 0.000 1.010 150 Q CB 0.723 29.568 28.738 0.178 0.000 1.133 150 Q HN 0.287 nan 8.270 nan 0.000 0.489 151 S N 0.983 116.675 115.700 -0.013 0.000 2.576 151 S HA 0.165 4.635 4.470 -0.000 0.000 0.276 151 S C -0.434 174.091 174.600 -0.125 0.000 1.339 151 S CA -0.456 57.688 58.200 -0.093 0.000 1.039 151 S CB 0.520 63.677 63.200 -0.070 0.000 0.902 151 S HN 0.242 nan 8.310 nan 0.000 0.516 152 L N 5.050 126.125 121.223 -0.246 0.000 2.281 152 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 152 L C -0.917 175.819 176.870 -0.224 0.000 1.074 152 L CA 0.184 54.839 54.840 -0.307 0.000 0.817 152 L CB 0.618 42.463 42.059 -0.356 0.000 1.168 152 L HN 0.379 nan 8.230 nan 0.000 0.434 153 V N 6.417 126.215 119.914 -0.194 0.000 2.326 153 V HA 0.930 5.050 4.120 -0.000 0.000 0.281 153 V C 0.461 176.536 176.094 -0.031 0.000 1.015 153 V CA 0.377 62.645 62.300 -0.053 0.000 0.823 153 V CB 0.285 32.072 31.823 -0.060 0.000 1.009 153 V HN 1.096 nan 8.190 nan 0.000 0.436 154 G N 4.577 113.441 108.800 0.107 0.000 2.350 154 G HA2 0.234 4.194 3.960 -0.000 0.000 0.276 154 G HA3 0.234 4.194 3.960 -0.000 0.000 0.276 154 G C -2.142 172.925 174.900 0.278 0.000 1.313 154 G CA -0.521 44.646 45.100 0.112 0.000 0.903 154 G HN 0.550 nan 8.290 nan 0.000 0.490 155 D N -0.430 120.167 120.400 0.327 0.000 2.299 155 D HA 0.754 5.394 4.640 -0.000 0.000 0.243 155 D C -0.365 176.316 176.300 0.634 0.000 0.982 155 D CA -0.578 53.690 54.000 0.446 0.000 0.924 155 D CB 2.604 43.596 40.800 0.320 0.000 1.238 155 D HN 0.663 nan 8.370 nan 0.000 0.484 156 I N -0.718 120.248 120.570 0.660 0.000 2.656 156 I HA 0.646 4.816 4.170 -0.000 0.000 0.292 156 I C -0.927 175.551 176.117 0.601 0.000 1.144 156 I CA -0.277 61.397 61.300 0.624 0.000 1.038 156 I CB 1.776 40.091 38.000 0.524 0.000 1.244 156 I HN 0.614 nan 8.210 nan 0.000 0.420 157 G N 3.510 112.562 108.800 0.418 0.000 2.600 157 G HA2 0.288 4.248 3.960 -0.000 0.000 0.293 157 G HA3 0.288 4.248 3.960 -0.000 0.000 0.293 157 G C -0.739 173.903 174.900 -0.431 0.000 1.408 157 G CA -0.496 44.679 45.100 0.126 0.000 0.782 157 G HN 0.589 nan 8.290 nan 0.000 0.482 158 N N -1.733 116.120 118.700 -1.411 0.000 2.776 158 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 158 N C 0.448 175.491 175.510 -0.777 0.000 1.112 158 N CA 1.120 53.465 53.050 -1.175 0.000 0.733 158 N CB -1.637 36.670 38.487 -0.300 0.000 1.097 158 N HN 1.526 nan 8.380 nan 0.000 0.558 159 V N -0.973 118.430 119.914 -0.853 0.000 2.446 159 V HA 0.428 4.548 4.120 -0.000 0.000 0.276 159 V C 0.552 176.599 176.094 -0.079 0.000 1.030 159 V CA -0.349 61.805 62.300 -0.244 0.000 1.033 159 V CB 0.467 32.312 31.823 0.036 0.000 0.993 159 V HN 0.254 nan 8.190 nan 0.000 0.477 160 N N 5.487 124.072 118.700 -0.192 0.000 2.292 160 N HA 0.765 5.505 4.740 -0.000 0.000 0.303 160 N C -0.951 174.284 175.510 -0.460 0.000 1.140 160 N CA -0.766 52.087 53.050 -0.327 0.000 0.788 160 N CB 2.191 40.351 38.487 -0.544 0.000 1.361 160 N HN 0.856 nan 8.380 nan 0.000 0.489 161 M N 1.649 120.931 119.600 -0.530 0.000 2.238 161 M HA 0.366 4.846 4.480 -0.000 0.000 0.278 161 M C -1.877 174.253 176.300 -0.284 0.000 1.040 161 M CA -0.465 54.661 55.300 -0.291 0.000 0.969 161 M CB 1.372 33.926 32.600 -0.077 0.000 1.694 161 M HN 0.569 nan 8.290 nan 0.000 0.472 162 W N 2.712 123.956 121.300 -0.094 0.000 2.415 162 W HA 0.291 4.951 4.660 -0.000 0.000 0.355 162 W C 0.468 176.934 176.519 -0.088 0.000 1.161 162 W CA -0.295 56.932 57.345 -0.197 0.000 1.315 162 W CB 1.028 30.097 29.460 -0.650 0.000 1.261 162 W HN 0.659 nan 8.180 nan 0.000 0.636 163 D N -0.132 120.402 120.400 0.224 0.000 2.427 163 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 163 D C -0.322 176.191 176.300 0.355 0.000 1.157 163 D CA -0.100 54.085 54.000 0.308 0.000 0.828 163 D CB -0.659 40.330 40.800 0.315 0.000 0.974 163 D HN 0.152 nan 8.370 nan 0.000 0.498 164 F N -1.981 118.124 119.950 0.257 0.000 2.894 164 F HA 0.705 5.232 4.527 -0.000 0.000 0.332 164 F C -1.241 174.592 175.800 0.055 0.000 1.192 164 F CA -1.675 56.399 58.000 0.123 0.000 0.980 164 F CB 0.804 39.852 39.000 0.080 0.000 1.448 164 F HN -0.297 nan 8.300 nan 0.000 0.514 165 V N 3.016 123.141 119.914 0.352 0.000 2.328 165 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 165 V C -0.275 175.875 176.094 0.094 0.000 1.021 165 V CA -0.584 61.774 62.300 0.096 0.000 0.838 165 V CB 0.717 32.558 31.823 0.030 0.000 0.999 165 V HN 0.558 nan 8.190 nan 0.000 0.447 166 L N 4.988 126.115 121.223 -0.159 0.000 2.490 166 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 166 L C 1.019 177.795 176.870 -0.157 0.000 1.201 166 L CA 1.019 55.707 54.840 -0.253 0.000 0.869 166 L CB 1.006 42.724 42.059 -0.568 0.000 1.123 166 L HN 0.926 nan 8.230 nan 0.000 0.484 167 S N 4.195 119.818 115.700 -0.128 0.000 2.652 167 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 167 S C -1.802 172.693 174.600 -0.176 0.000 1.243 167 S CA -1.078 57.067 58.200 -0.093 0.000 0.999 167 S CB 0.949 64.115 63.200 -0.056 0.000 0.973 167 S HN 0.517 nan 8.310 nan 0.000 0.544 168 P HA -0.078 nan 4.420 nan 0.000 0.218 168 P C 0.702 177.863 177.300 -0.232 0.000 1.148 168 P CA 1.184 64.183 63.100 -0.169 0.000 0.822 168 P CB -0.061 31.699 31.700 0.100 0.000 0.784 169 D N -0.010 120.310 120.400 -0.133 0.000 2.097 169 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 169 D C 1.789 177.999 176.300 -0.150 0.000 0.989 169 D CA 1.159 55.092 54.000 -0.111 0.000 0.827 169 D CB -0.413 40.349 40.800 -0.063 0.000 0.966 169 D HN 0.365 nan 8.370 nan 0.000 0.456 170 E N 0.343 120.436 120.200 -0.179 0.000 2.204 170 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 170 E C 2.228 178.652 176.600 -0.293 0.000 0.989 170 E CA 0.308 56.590 56.400 -0.196 0.000 0.824 170 E CB 0.025 29.595 29.700 -0.217 0.000 0.756 170 E HN 0.303 nan 8.360 nan 0.000 0.477 171 I N 1.368 121.673 120.570 -0.442 0.000 2.761 171 I HA -0.169 4.001 4.170 -0.000 0.000 0.261 171 I C 2.070 177.958 176.117 -0.381 0.000 1.198 171 I CA 0.375 61.337 61.300 -0.562 0.000 1.482 171 I CB -0.016 37.340 38.000 -1.074 0.000 1.100 171 I HN 0.052 nan 8.210 nan 0.000 0.445 172 N N 0.297 118.823 118.700 -0.290 0.000 2.216 172 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 172 N C 2.001 177.500 175.510 -0.018 0.000 1.017 172 N CA 1.952 54.938 53.050 -0.107 0.000 0.861 172 N CB -0.110 38.330 38.487 -0.079 0.000 0.986 172 N HN 0.398 nan 8.380 nan 0.000 0.428 173 T N -2.054 112.473 114.554 -0.044 0.000 2.985 173 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 173 T C 2.028 176.753 174.700 0.043 0.000 1.076 173 T CA 0.526 62.634 62.100 0.012 0.000 1.135 173 T CB -0.305 68.585 68.868 0.036 0.000 0.890 173 T HN 0.029 nan 8.240 nan 0.000 0.480 174 I N 0.513 121.076 120.570 -0.012 0.000 2.179 174 I HA -0.040 4.130 4.170 -0.000 0.000 0.242 174 I C 2.319 178.383 176.117 -0.087 0.000 1.088 174 I CA 1.231 62.491 61.300 -0.067 0.000 1.357 174 I CB -0.655 37.226 38.000 -0.198 0.000 1.051 174 I HN 0.216 nan 8.210 nan 0.000 0.409 175 Y N 1.020 121.189 120.300 -0.219 0.000 2.139 175 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 175 Y C 2.022 177.784 175.900 -0.230 0.000 1.179 175 Y CA 1.674 59.577 58.100 -0.328 0.000 1.161 175 Y CB -0.368 37.977 38.460 -0.193 0.000 0.970 175 Y HN 0.097 nan 8.280 nan 0.000 0.511 176 L N -1.116 119.975 121.223 -0.221 0.000 2.591 176 L HA 0.182 4.522 4.340 -0.000 0.000 0.228 176 L C 1.749 178.529 176.870 -0.150 0.000 1.133 176 L CA 0.752 55.433 54.840 -0.265 0.000 0.880 176 L CB -0.307 41.684 42.059 -0.113 0.000 1.033 176 L HN 0.492 nan 8.230 nan 0.000 0.450 177 G N -0.565 108.192 108.800 -0.071 0.000 2.179 177 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 177 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 177 G C 0.635 175.605 174.900 0.117 0.000 0.990 177 G CA -0.304 44.812 45.100 0.027 0.000 0.646 177 G HN 0.475 nan 8.290 nan 0.000 0.517 178 G N 0.645 109.513 108.800 0.114 0.000 2.664 178 G HA2 0.490 4.450 3.960 -0.000 0.000 0.242 178 G HA3 0.490 4.450 3.960 -0.000 0.000 0.242 178 G C -1.664 173.389 174.900 0.256 0.000 1.225 178 G CA -0.047 45.136 45.100 0.138 0.000 0.849 178 G HN 0.297 nan 8.290 nan 0.000 0.581 179 P HA 0.360 nan 4.420 nan 0.000 0.280 179 P C -0.783 176.586 177.300 0.116 0.000 1.244 179 P CA -0.166 62.910 63.100 -0.039 0.000 0.784 179 P CB 0.947 32.594 31.700 -0.087 0.000 0.913 180 F N -1.119 118.930 119.950 0.165 0.000 2.835 180 F HA 0.818 5.345 4.527 -0.000 0.000 0.373 180 F C -0.172 175.793 175.800 0.275 0.000 1.209 180 F CA -1.550 56.600 58.000 0.250 0.000 1.082 180 F CB 0.427 39.667 39.000 0.400 0.000 1.472 180 F HN 0.143 nan 8.300 nan 0.000 0.519 181 S N 1.362 117.444 115.700 0.636 0.000 2.511 181 S HA 0.510 4.980 4.470 -0.000 0.000 0.233 181 S C -2.973 171.931 174.600 0.507 0.000 1.104 181 S CA -1.024 57.423 58.200 0.412 0.000 1.129 181 S CB 0.620 63.977 63.200 0.260 0.000 1.159 181 S HN 0.369 nan 8.310 nan 0.000 0.451 182 P HA 0.326 nan 4.420 nan 0.000 0.272 182 P C -0.001 177.261 177.300 -0.064 0.000 1.223 182 P CA -0.280 62.536 63.100 -0.474 0.000 0.784 182 P CB 0.492 31.822 31.700 -0.616 0.000 0.923 183 N N -0.051 118.634 118.700 -0.026 0.000 2.166 183 N HA 0.026 4.766 4.740 -0.000 0.000 0.213 183 N C 0.535 176.099 175.510 0.090 0.000 1.222 183 N CA 0.161 53.277 53.050 0.110 0.000 0.900 183 N CB -0.379 38.254 38.487 0.244 0.000 1.055 183 N HN 0.133 nan 8.380 nan 0.000 0.515 184 V N -0.368 119.567 119.914 0.036 0.000 2.908 184 V HA 0.338 4.458 4.120 -0.000 0.000 0.240 184 V C -0.238 175.894 176.094 0.062 0.000 1.117 184 V CA 0.463 62.811 62.300 0.080 0.000 1.133 184 V CB 0.137 32.031 31.823 0.119 0.000 0.857 184 V HN 0.082 nan 8.190 nan 0.000 0.478 185 L N 1.917 123.133 121.223 -0.011 0.000 2.441 185 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 185 L C -0.953 175.922 176.870 0.009 0.000 0.973 185 L CA -0.151 54.715 54.840 0.042 0.000 0.842 185 L CB 1.444 43.552 42.059 0.081 0.000 1.239 185 L HN 0.117 nan 8.230 nan 0.000 0.406 186 N N 2.421 121.178 118.700 0.095 0.000 2.443 186 N HA 0.125 4.865 4.740 -0.000 0.000 0.269 186 N C 0.540 176.203 175.510 0.254 0.000 0.985 186 N CA -0.446 52.686 53.050 0.137 0.000 0.921 186 N CB 1.243 39.782 38.487 0.086 0.000 1.195 186 N HN 0.698 nan 8.380 nan 0.000 0.492 187 W N 4.099 125.446 121.300 0.078 0.000 2.364 187 W HA -0.108 4.552 4.660 -0.000 0.000 0.281 187 W C 0.702 177.264 176.519 0.071 0.000 1.219 187 W CA 0.689 58.089 57.345 0.091 0.000 1.220 187 W CB 0.446 29.982 29.460 0.128 0.000 1.127 187 W HN 0.524 nan 8.180 nan 0.000 0.556 188 R N -0.265 120.340 120.500 0.175 0.000 2.313 188 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 188 R C 0.813 177.114 176.300 0.002 0.000 0.958 188 R CA 0.693 56.817 56.100 0.040 0.000 1.047 188 R CB 0.054 30.383 30.300 0.048 0.000 0.955 188 R HN -0.003 nan 8.270 nan 0.000 0.481 189 A N 0.829 123.664 122.820 0.024 0.000 2.709 189 A HA 0.193 4.513 4.320 -0.000 0.000 0.241 189 A C -0.496 177.122 177.584 0.056 0.000 0.879 189 A CA -0.606 51.448 52.037 0.029 0.000 1.120 189 A CB 0.256 19.281 19.000 0.042 0.000 1.226 189 A HN 0.075 nan 8.150 nan 0.000 0.468 190 L N 0.612 121.858 121.223 0.039 0.000 2.483 190 L HA 0.305 4.645 4.340 -0.000 0.000 0.276 190 L C 0.562 177.559 176.870 0.212 0.000 1.213 190 L CA 0.948 55.862 54.840 0.124 0.000 0.843 190 L CB 0.551 42.612 42.059 0.003 0.000 1.107 190 L HN 0.317 nan 8.230 nan 0.000 0.487 191 K N 3.636 124.176 120.400 0.233 0.000 2.579 191 K HA 0.349 4.669 4.320 -0.000 0.000 0.225 191 K C -1.611 175.104 176.600 0.192 0.000 0.992 191 K CA -0.541 55.841 56.287 0.158 0.000 1.018 191 K CB 0.453 33.004 32.500 0.084 0.000 1.249 191 K HN 0.515 nan 8.250 nan 0.000 0.489 192 Y N -0.514 119.809 120.300 0.039 0.000 2.662 192 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 192 Y C -1.049 174.857 175.900 0.009 0.000 1.066 192 Y CA -1.411 56.711 58.100 0.036 0.000 1.116 192 Y CB 1.281 39.786 38.460 0.075 0.000 1.308 192 Y HN 0.325 nan 8.280 nan 0.000 0.502 193 E N 1.144 121.392 120.200 0.079 0.000 2.263 193 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 193 E C -1.929 174.668 176.600 -0.005 0.000 0.884 193 E CA -0.819 55.561 56.400 -0.034 0.000 0.766 193 E CB 2.304 31.988 29.700 -0.027 0.000 1.196 193 E HN 0.661 nan 8.360 nan 0.000 0.416 194 V N 3.253 123.143 119.914 -0.040 0.000 2.834 194 V HA 0.530 4.650 4.120 -0.000 0.000 0.313 194 V C -0.274 175.678 176.094 -0.236 0.000 1.060 194 V CA -0.555 61.681 62.300 -0.107 0.000 0.989 194 V CB 1.748 33.572 31.823 0.002 0.000 1.041 194 V HN 0.759 nan 8.190 nan 0.000 0.459 195 Q N 0.155 119.734 119.800 -0.368 0.000 2.403 195 Q HA 0.532 4.872 4.340 -0.000 0.000 0.267 195 Q C -0.154 175.660 176.000 -0.310 0.000 0.991 195 Q CA 0.356 55.924 55.803 -0.392 0.000 0.906 195 Q CB 2.156 30.497 28.738 -0.662 0.000 1.422 195 Q HN 1.334 nan 8.270 nan 0.000 0.400 196 G N 1.907 110.599 108.800 -0.179 0.000 2.584 196 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.229 196 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.229 196 G C -0.763 174.038 174.900 -0.166 0.000 1.320 196 G CA -0.490 44.541 45.100 -0.115 0.000 0.891 196 G HN 0.567 nan 8.290 nan 0.000 0.573 197 E N 0.386 120.496 120.200 -0.151 0.000 1.802 197 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 197 E C -0.256 176.068 176.600 -0.461 0.000 1.168 197 E CA 0.203 56.411 56.400 -0.319 0.000 1.033 197 E CB 0.837 30.446 29.700 -0.150 0.000 1.095 197 E HN 0.937 nan 8.360 nan 0.000 0.436 198 V N 3.495 123.032 119.914 -0.629 0.000 2.686 198 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 198 V C -1.426 174.262 176.094 -0.677 0.000 1.065 198 V CA -0.685 61.210 62.300 -0.676 0.000 0.894 198 V CB 1.040 32.569 31.823 -0.490 0.000 1.004 198 V HN 0.217 nan 8.190 nan 0.000 0.424 199 F N 2.565 122.442 119.950 -0.121 0.000 2.483 199 F HA 0.745 5.272 4.527 -0.000 0.000 0.329 199 F C 0.752 176.526 175.800 -0.043 0.000 1.064 199 F CA -0.687 57.280 58.000 -0.055 0.000 0.986 199 F CB 2.235 41.198 39.000 -0.060 0.000 1.218 199 F HN 0.426 nan 8.300 nan 0.000 0.484 200 T N 2.904 117.558 114.554 0.168 0.000 2.756 200 T HA 0.492 4.842 4.350 -0.000 0.000 0.290 200 T C -0.348 174.330 174.700 -0.036 0.000 0.985 200 T CA -0.862 61.231 62.100 -0.013 0.000 0.955 200 T CB 0.672 69.496 68.868 -0.073 0.000 0.930 200 T HN 0.365 nan 8.240 nan 0.000 0.451 201 K N 2.584 122.936 120.400 -0.079 0.000 2.439 201 K HA 0.543 4.863 4.320 -0.000 0.000 0.260 201 K C -2.921 173.598 176.600 -0.135 0.000 1.032 201 K CA -2.419 53.812 56.287 -0.093 0.000 0.882 201 K CB 1.592 34.045 32.500 -0.078 0.000 1.420 201 K HN 0.186 nan 8.250 nan 0.000 0.455 202 P HA -0.036 nan 4.420 nan 0.000 0.270 202 P C -1.020 176.115 177.300 -0.274 0.000 1.223 202 P CA 0.024 63.018 63.100 -0.175 0.000 0.785 202 P CB 0.331 31.943 31.700 -0.147 0.000 0.923 203 Q N 1.226 120.793 119.800 -0.389 0.000 2.235 203 Q HA 0.311 4.651 4.340 -0.000 0.000 0.250 203 Q C 0.022 175.579 176.000 -0.738 0.000 0.909 203 Q CA -0.543 54.788 55.803 -0.786 0.000 0.910 203 Q CB 0.668 28.799 28.738 -1.011 0.000 1.223 203 Q HN 0.326 nan 8.270 nan 0.000 0.432 204 L N 0.735 121.451 121.223 -0.845 0.000 2.558 204 L HA 0.160 4.500 4.340 -0.000 0.000 0.225 204 L C -0.070 176.649 176.870 -0.251 0.000 1.128 204 L CA -0.169 54.446 54.840 -0.375 0.000 0.868 204 L CB -0.196 41.814 42.059 -0.082 0.000 1.006 204 L HN 0.683 nan 8.230 nan 0.000 0.454 205 W N -0.248 120.954 121.300 -0.163 0.000 2.512 205 W HA 0.602 5.262 4.660 -0.000 0.000 0.335 205 W C -2.202 174.182 176.519 -0.226 0.000 1.088 205 W CA -3.174 54.023 57.345 -0.247 0.000 1.236 205 W CB -0.957 28.239 29.460 -0.440 0.000 1.307 205 W HN -0.333 nan 8.180 nan 0.000 0.567 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 206 P CB 0.000 31.684 31.700 -0.027 0.000 0.726