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 3l2y_1_M 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 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.676 115.234 114.554 0.006 0.000 2.867 2 T HA 0.385 4.735 4.350 0.000 0.000 0.282 2 T C -0.572 174.094 174.700 -0.056 0.000 1.000 2 T CA -0.642 61.459 62.100 0.002 0.000 1.042 2 T CB 1.056 69.983 68.868 0.098 0.000 0.973 2 T HN 0.335 nan 8.240 nan 0.000 0.465 3 D N 3.012 123.369 120.400 -0.072 0.000 2.393 3 D HA 0.128 4.769 4.640 0.000 0.000 0.232 3 D C 0.600 176.790 176.300 -0.183 0.000 1.192 3 D CA -0.469 53.466 54.000 -0.108 0.000 0.882 3 D CB 0.545 41.309 40.800 -0.059 0.000 1.038 3 D HN 0.245 nan 8.370 nan 0.000 0.499 4 M N 1.469 120.835 119.600 -0.391 0.000 2.568 4 M HA 0.050 4.530 4.480 0.000 0.000 0.226 4 M C 0.560 176.742 176.300 -0.197 0.000 1.148 4 M CA -0.029 54.919 55.300 -0.587 0.000 1.007 4 M CB -0.991 30.650 32.600 -1.599 0.000 1.651 4 M HN 0.127 nan 8.290 nan 0.000 0.488 5 S N 1.643 117.328 115.700 -0.025 0.000 2.593 5 S HA -0.002 4.468 4.470 0.000 0.000 0.300 5 S C 1.255 175.938 174.600 0.138 0.000 1.267 5 S CA 0.472 58.767 58.200 0.157 0.000 1.065 5 S CB 0.185 63.432 63.200 0.077 0.000 0.807 5 S HN 0.525 nan 8.310 nan 0.000 0.499 6 R N 1.027 121.650 120.500 0.205 0.000 3.954 6 R HA -0.152 4.188 4.340 0.000 0.000 0.422 6 R C -0.958 175.364 176.300 0.036 0.000 1.091 6 R CA 1.642 57.794 56.100 0.086 0.000 1.168 6 R CB -2.050 28.267 30.300 0.028 0.000 1.752 6 R HN 0.705 nan 8.270 nan 0.000 0.547 7 K N -0.763 119.713 120.400 0.128 0.000 2.350 7 K HA 0.874 5.194 4.320 0.000 0.000 0.241 7 K C -0.857 175.832 176.600 0.148 0.000 0.994 7 K CA -0.497 55.811 56.287 0.035 0.000 0.839 7 K CB 2.116 34.578 32.500 -0.063 0.000 1.244 7 K HN 0.169 nan 8.250 nan 0.000 0.443 8 A N 0.994 123.810 122.820 -0.007 0.000 2.556 8 A HA 0.698 5.018 4.320 0.000 0.000 0.294 8 A C -1.629 175.936 177.584 -0.032 0.000 1.091 8 A CA -0.716 51.369 52.037 0.080 0.000 0.704 8 A CB 0.600 19.608 19.000 0.013 0.000 1.300 8 A HN 0.478 nan 8.150 nan 0.000 0.406 9 F N 0.621 120.735 119.950 0.273 0.000 2.396 9 F HA 0.516 5.043 4.527 0.000 0.000 0.343 9 F C 0.333 176.140 175.800 0.011 0.000 1.104 9 F CA -0.368 57.666 58.000 0.057 0.000 1.161 9 F CB 1.732 40.769 39.000 0.062 0.000 1.146 9 F HN 0.216 nan 8.300 nan 0.000 0.522 10 V N 4.501 124.432 119.914 0.029 0.000 2.409 10 V HA 0.343 4.463 4.120 0.000 0.000 0.291 10 V C -0.754 175.242 176.094 -0.164 0.000 1.020 10 V CA -0.892 61.444 62.300 0.059 0.000 0.848 10 V CB 1.214 33.117 31.823 0.135 0.000 0.990 10 V HN 0.470 nan 8.190 nan 0.000 0.430 11 F N 5.837 125.898 119.950 0.184 0.000 2.307 11 F HA 0.411 4.938 4.527 0.000 0.000 0.369 11 F C -1.704 174.162 175.800 0.110 0.000 1.076 11 F CA -2.053 56.024 58.000 0.129 0.000 1.149 11 F CB 1.323 40.368 39.000 0.076 0.000 1.410 11 F HN 0.373 nan 8.300 nan 0.000 0.481 12 P HA -0.092 nan 4.420 nan 0.000 0.219 12 P C -0.510 176.863 177.300 0.120 0.000 1.150 12 P CA 1.215 64.410 63.100 0.159 0.000 0.814 12 P CB 0.214 32.008 31.700 0.156 0.000 0.787 13 K N -1.142 119.343 120.400 0.141 0.000 2.482 13 K HA 0.407 4.727 4.320 0.000 0.000 0.257 13 K C -0.726 175.932 176.600 0.097 0.000 0.969 13 K CA -1.077 55.268 56.287 0.097 0.000 0.842 13 K CB 1.637 34.185 32.500 0.079 0.000 1.359 13 K HN -0.271 nan 8.250 nan 0.000 0.441 14 E N 1.428 121.667 120.200 0.066 0.000 2.465 14 E HA 0.036 4.386 4.350 0.000 0.000 0.260 14 E C -0.818 175.824 176.600 0.069 0.000 0.980 14 E CA 0.337 56.771 56.400 0.057 0.000 0.927 14 E CB 0.493 30.220 29.700 0.045 0.000 0.934 14 E HN 0.680 nan 8.360 nan 0.000 0.459 15 S N 2.623 118.366 115.700 0.070 0.000 2.672 15 S HA 0.250 4.720 4.470 0.000 0.000 0.271 15 S C -0.395 174.252 174.600 0.079 0.000 1.171 15 S CA -0.704 57.544 58.200 0.080 0.000 0.817 15 S CB 1.521 64.779 63.200 0.096 0.000 1.150 15 S HN 0.520 nan 8.310 nan 0.000 0.478 16 D N -1.041 119.422 120.400 0.104 0.000 2.500 16 D HA 0.334 4.974 4.640 0.000 0.000 0.218 16 D C 0.794 177.221 176.300 0.211 0.000 1.140 16 D CA 0.566 54.652 54.000 0.143 0.000 0.830 16 D CB 0.748 41.626 40.800 0.130 0.000 1.055 16 D HN 0.588 nan 8.370 nan 0.000 0.512 17 T N -1.712 112.947 114.554 0.175 0.000 3.009 17 T HA 0.206 4.556 4.350 0.000 0.000 0.267 17 T C 0.297 175.127 174.700 0.216 0.000 0.942 17 T CA -0.223 62.016 62.100 0.233 0.000 0.883 17 T CB 0.752 69.713 68.868 0.154 0.000 1.192 17 T HN -0.161 nan 8.240 nan 0.000 0.524 18 S N 2.683 118.473 115.700 0.150 0.000 2.457 18 S HA 0.710 5.180 4.470 0.000 0.000 0.289 18 S C -0.915 173.825 174.600 0.233 0.000 1.163 18 S CA -0.749 57.531 58.200 0.133 0.000 1.078 18 S CB 0.324 63.628 63.200 0.173 0.000 0.987 18 S HN 0.574 nan 8.310 nan 0.000 0.482 19 Y N -0.741 119.587 120.300 0.047 0.000 2.702 19 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 19 Y C -1.923 173.971 175.900 -0.010 0.000 1.203 19 Y CA -1.419 56.690 58.100 0.014 0.000 1.072 19 Y CB 0.482 38.736 38.460 -0.343 0.000 1.327 19 Y HN 0.281 nan 8.280 nan 0.000 0.456 20 V N 1.833 121.811 119.914 0.106 0.000 2.540 20 V HA 0.608 4.728 4.120 0.000 0.000 0.302 20 V C -0.554 175.596 176.094 0.092 0.000 1.035 20 V CA -0.653 61.585 62.300 -0.103 0.000 0.873 20 V CB 1.679 33.227 31.823 -0.459 0.000 0.992 20 V HN 0.814 nan 8.190 nan 0.000 0.428 21 S N 4.604 120.362 115.700 0.097 0.000 2.429 21 S HA 0.675 5.145 4.470 0.000 0.000 0.302 21 S C -0.808 173.861 174.600 0.114 0.000 1.115 21 S CA -0.501 57.772 58.200 0.122 0.000 1.095 21 S CB 0.432 63.719 63.200 0.146 0.000 0.987 21 S HN 0.439 nan 8.310 nan 0.000 0.474 22 L N 5.644 126.927 121.223 0.100 0.000 2.289 22 L HA 0.545 4.885 4.340 0.000 0.000 0.285 22 L C 0.020 176.951 176.870 0.101 0.000 1.049 22 L CA -0.111 54.823 54.840 0.157 0.000 0.804 22 L CB 1.276 43.461 42.059 0.209 0.000 1.195 22 L HN 0.527 nan 8.230 nan 0.000 0.428 23 K N 3.352 123.822 120.400 0.116 0.000 2.265 23 K HA 0.714 5.034 4.320 0.000 0.000 0.267 23 K C -0.631 176.026 176.600 0.095 0.000 0.994 23 K CA -0.381 55.953 56.287 0.078 0.000 0.860 23 K CB 1.821 34.358 32.500 0.062 0.000 1.099 23 K HN 0.593 nan 8.250 nan 0.000 0.448 24 A N 4.066 126.939 122.820 0.088 0.000 2.288 24 A HA 0.521 4.841 4.320 0.000 0.000 0.320 24 A C -1.956 175.684 177.584 0.094 0.000 1.217 24 A CA -1.365 50.738 52.037 0.109 0.000 0.840 24 A CB 0.584 19.672 19.000 0.147 0.000 1.179 24 A HN 0.375 nan 8.150 nan 0.000 0.504 25 P HA 0.110 nan 4.420 nan 0.000 0.259 25 P C -0.166 177.187 177.300 0.088 0.000 1.480 25 P CA -0.237 62.909 63.100 0.078 0.000 0.842 25 P CB -0.236 31.506 31.700 0.070 0.000 1.513 26 L N 0.285 121.572 121.223 0.106 0.000 2.456 26 L HA 0.123 4.463 4.340 0.000 0.000 0.272 26 L C 1.501 178.435 176.870 0.107 0.000 1.189 26 L CA 1.082 55.996 54.840 0.123 0.000 0.846 26 L CB 0.261 42.417 42.059 0.160 0.000 1.111 26 L HN -0.035 nan 8.230 nan 0.000 0.475 27 T N 2.474 117.092 114.554 0.106 0.000 3.272 27 T HA 0.183 4.533 4.350 0.000 0.000 0.247 27 T C 0.511 175.269 174.700 0.097 0.000 0.990 27 T CA -0.137 62.017 62.100 0.090 0.000 1.213 27 T CB 0.166 69.079 68.868 0.075 0.000 1.124 27 T HN 0.381 nan 8.240 nan 0.000 0.401 28 K N 2.937 123.401 120.400 0.106 0.000 2.448 28 K HA 0.283 4.603 4.320 0.000 0.000 0.278 28 K C -2.496 174.184 176.600 0.132 0.000 1.009 28 K CA -1.536 54.816 56.287 0.109 0.000 0.995 28 K CB 0.634 33.203 32.500 0.115 0.000 0.917 28 K HN 0.343 nan 8.250 nan 0.000 0.481 29 P HA 0.027 nan 4.420 nan 0.000 0.269 29 P C -0.513 176.899 177.300 0.187 0.000 1.215 29 P CA -0.382 62.804 63.100 0.143 0.000 0.780 29 P CB 0.404 32.165 31.700 0.101 0.000 0.898 30 L N 3.324 124.694 121.223 0.245 0.000 2.276 30 L HA 0.232 4.572 4.340 0.000 0.000 0.286 30 L C 1.376 178.499 176.870 0.421 0.000 1.061 30 L CA 0.599 55.640 54.840 0.335 0.000 0.807 30 L CB 0.429 42.721 42.059 0.389 0.000 1.177 30 L HN 0.338 nan 8.230 nan 0.000 0.429 31 K N 2.312 122.913 120.400 0.336 0.000 2.358 31 K HA 0.593 4.913 4.320 0.000 0.000 0.200 31 K C -0.279 176.354 176.600 0.055 0.000 1.030 31 K CA 0.051 56.482 56.287 0.240 0.000 1.097 31 K CB 0.900 33.471 32.500 0.118 0.000 0.862 31 K HN 0.671 nan 8.250 nan 0.000 0.534 32 A N 1.143 124.117 122.820 0.257 0.000 2.590 32 A HA 0.613 4.933 4.320 0.000 0.000 0.294 32 A C -1.725 176.110 177.584 0.418 0.000 1.046 32 A CA -0.903 51.215 52.037 0.136 0.000 0.684 32 A CB 0.780 19.780 19.000 0.001 0.000 1.279 32 A HN 0.178 nan 8.150 nan 0.000 0.415 33 F N -1.500 118.627 119.950 0.296 0.000 2.741 33 F HA 0.867 5.394 4.527 0.000 0.000 0.311 33 F C -0.774 175.094 175.800 0.114 0.000 1.149 33 F CA -0.625 57.503 58.000 0.213 0.000 0.930 33 F CB 1.243 40.383 39.000 0.234 0.000 1.312 33 F HN 0.510 nan 8.300 nan 0.000 0.450 34 T N 1.979 116.713 114.554 0.300 0.000 2.886 34 T HA 0.693 5.043 4.350 0.000 0.000 0.292 34 T C -1.423 173.473 174.700 0.326 0.000 1.012 34 T CA -0.689 61.489 62.100 0.130 0.000 0.982 34 T CB 1.918 70.624 68.868 -0.269 0.000 1.018 34 T HN 0.638 nan 8.240 nan 0.000 0.451 35 V N 2.120 122.120 119.914 0.144 0.000 2.588 35 V HA 0.566 4.686 4.120 0.000 0.000 0.304 35 V C -0.446 175.548 176.094 -0.167 0.000 1.042 35 V CA -0.691 61.584 62.300 -0.043 0.000 0.877 35 V CB 1.637 33.255 31.823 -0.343 0.000 0.996 35 V HN 1.070 nan 8.190 nan 0.000 0.425 36 c N 5.998 124.536 118.600 -0.102 0.000 2.634 36 c HA 0.976 5.546 4.570 0.000 0.000 0.313 36 c C -0.519 173.411 174.090 -0.267 0.000 1.198 36 c CA -0.694 55.491 56.329 -0.240 0.000 1.605 36 c CB 1.003 43.462 42.510 -0.085 0.000 2.196 36 c HN 0.894 nan 8.230 nan 0.000 0.486 37 L N 0.396 121.344 121.223 -0.459 0.000 2.869 37 L HA 0.629 4.969 4.340 0.000 0.000 0.265 37 L C -1.179 175.421 176.870 -0.450 0.000 1.011 37 L CA -0.560 54.088 54.840 -0.320 0.000 0.913 37 L CB 0.941 42.918 42.059 -0.137 0.000 1.490 37 L HN 0.681 nan 8.230 nan 0.000 0.410 38 H N 0.218 119.079 119.070 -0.349 0.000 2.492 38 H HA 0.864 5.420 4.556 0.000 0.000 0.345 38 H C -1.254 173.837 175.328 -0.396 0.000 1.136 38 H CA 0.061 55.728 56.048 -0.635 0.000 1.202 38 H CB 1.770 30.651 29.762 -1.469 0.000 1.524 38 H HN 0.700 nan 8.280 nan 0.000 0.506 39 F N 1.183 120.962 119.950 -0.284 0.000 2.685 39 F HA 0.545 5.072 4.527 0.000 0.000 0.315 39 F C -2.318 173.590 175.800 0.180 0.000 1.126 39 F CA -1.168 56.840 58.000 0.014 0.000 0.950 39 F CB 1.475 40.548 39.000 0.122 0.000 1.360 39 F HN 0.416 nan 8.300 nan 0.000 0.469 40 Y N 1.323 121.757 120.300 0.223 0.000 2.298 40 Y HA 0.593 5.143 4.550 0.000 0.000 0.322 40 Y C -1.272 174.716 175.900 0.147 0.000 1.138 40 Y CA -1.012 57.153 58.100 0.108 0.000 1.127 40 Y CB 1.326 39.965 38.460 0.298 0.000 1.178 40 Y HN 1.093 nan 8.280 nan 0.000 0.428 41 T N 3.752 118.378 114.554 0.119 0.000 2.868 41 T HA 0.416 4.766 4.350 0.000 0.000 0.306 41 T C -0.234 174.353 174.700 -0.189 0.000 1.224 41 T CA -0.431 61.575 62.100 -0.156 0.000 1.012 41 T CB 1.563 70.253 68.868 -0.297 0.000 1.221 41 T HN 0.686 nan 8.240 nan 0.000 0.499 42 E N 1.889 121.959 120.200 -0.218 0.000 2.476 42 E HA 0.132 4.482 4.350 0.000 0.000 0.196 42 E C 1.032 177.559 176.600 -0.122 0.000 1.029 42 E CA -0.089 56.226 56.400 -0.142 0.000 0.896 42 E CB 0.283 29.911 29.700 -0.120 0.000 1.012 42 E HN 0.306 nan 8.360 nan 0.000 0.475 43 L N 0.575 121.680 121.223 -0.197 0.000 2.376 43 L HA -0.062 4.278 4.340 0.000 0.000 0.219 43 L C 2.031 178.923 176.870 0.037 0.000 1.133 43 L CA 1.298 56.073 54.840 -0.109 0.000 0.816 43 L CB -0.463 41.463 42.059 -0.222 0.000 0.933 43 L HN 0.010 nan 8.230 nan 0.000 0.449 44 S N -0.604 115.075 115.700 -0.035 0.000 2.400 44 S HA -0.196 4.274 4.470 0.000 0.000 0.232 44 S C 2.136 176.837 174.600 0.169 0.000 1.025 44 S CA 1.407 59.575 58.200 -0.053 0.000 0.993 44 S CB -0.365 62.544 63.200 -0.485 0.000 0.808 44 S HN 0.695 nan 8.310 nan 0.000 0.478 45 S N 1.436 117.189 115.700 0.089 0.000 2.406 45 S HA -0.095 4.375 4.470 0.000 0.000 0.228 45 S C 1.921 176.591 174.600 0.116 0.000 1.020 45 S CA 1.411 59.674 58.200 0.104 0.000 0.965 45 S CB -0.730 62.505 63.200 0.057 0.000 0.798 45 S HN 0.716 nan 8.310 nan 0.000 0.488 46 T N -0.515 114.105 114.554 0.111 0.000 3.018 46 T HA 0.371 4.721 4.350 0.000 0.000 0.246 46 T C 0.538 175.312 174.700 0.125 0.000 1.026 46 T CA -0.065 62.094 62.100 0.098 0.000 1.081 46 T CB -0.045 68.862 68.868 0.065 0.000 0.970 46 T HN 0.773 nan 8.240 nan 0.000 0.475 47 R N -0.757 119.849 120.500 0.177 0.000 2.756 47 R HA 0.653 4.993 4.340 0.000 0.000 0.273 47 R C -0.280 176.195 176.300 0.292 0.000 1.030 47 R CA -0.907 55.310 56.100 0.195 0.000 0.887 47 R CB 0.255 30.646 30.300 0.152 0.000 1.274 47 R HN 0.086 nan 8.270 nan 0.000 0.461 48 G N -0.415 108.522 108.800 0.229 0.000 2.528 48 G HA2 0.579 4.539 3.960 0.000 0.000 0.289 48 G HA3 0.579 4.539 3.960 0.000 0.000 0.289 48 G C -1.280 173.646 174.900 0.043 0.000 1.192 48 G CA -0.487 44.685 45.100 0.120 0.000 0.921 48 G HN 0.693 nan 8.290 nan 0.000 0.512 49 Y N -2.098 117.873 120.300 -0.549 0.000 2.641 49 Y HA 0.670 5.220 4.550 0.000 0.000 0.333 49 Y C -0.347 174.999 175.900 -0.923 0.000 1.174 49 Y CA -1.458 56.332 58.100 -0.517 0.000 1.057 49 Y CB 1.093 39.407 38.460 -0.242 0.000 1.322 49 Y HN 0.623 nan 8.280 nan 0.000 0.457 50 S N 1.643 117.235 115.700 -0.179 0.000 2.475 50 S HA 0.484 4.954 4.470 0.000 0.000 0.281 50 S C 0.217 174.834 174.600 0.029 0.000 1.198 50 S CA -0.540 57.679 58.200 0.031 0.000 1.063 50 S CB 0.190 63.529 63.200 0.232 0.000 0.972 50 S HN 0.736 nan 8.310 nan 0.000 0.486 51 I N 3.351 123.945 120.570 0.039 0.000 2.628 51 I HA 0.300 4.470 4.170 0.000 0.000 0.255 51 I C 0.038 176.261 176.117 0.177 0.000 1.119 51 I CA 0.407 61.709 61.300 0.004 0.000 1.448 51 I CB 0.186 38.111 38.000 -0.125 0.000 1.133 51 I HN 0.632 nan 8.210 nan 0.000 0.438 52 F N 0.573 120.565 119.950 0.071 0.000 2.730 52 F HA 0.432 4.959 4.527 0.000 0.000 0.335 52 F C -0.569 175.304 175.800 0.121 0.000 1.212 52 F CA -0.633 57.426 58.000 0.099 0.000 1.016 52 F CB 1.506 40.577 39.000 0.120 0.000 1.290 52 F HN -0.364 nan 8.300 nan 0.000 0.495 53 S N 6.050 121.576 115.700 -0.291 0.000 2.474 53 S HA 0.458 4.928 4.470 0.000 0.000 0.321 53 S C -1.783 172.634 174.600 -0.304 0.000 1.080 53 S CA -0.286 57.805 58.200 -0.181 0.000 1.106 53 S CB 0.438 63.584 63.200 -0.090 0.000 0.984 53 S HN 0.591 nan 8.310 nan 0.000 0.464 54 Y N 4.476 124.599 120.300 -0.294 0.000 2.376 54 Y HA 0.658 5.208 4.550 0.000 0.000 0.326 54 Y C -0.319 175.505 175.900 -0.127 0.000 0.970 54 Y CA -0.565 57.389 58.100 -0.243 0.000 1.248 54 Y CB 0.826 39.198 38.460 -0.147 0.000 1.117 54 Y HN 0.785 nan 8.280 nan 0.000 0.476 55 A N 4.064 126.770 122.820 -0.189 0.000 2.356 55 A HA 0.847 5.167 4.320 0.000 0.000 0.323 55 A C -0.540 177.063 177.584 0.032 0.000 1.119 55 A CA -0.574 51.429 52.037 -0.057 0.000 0.790 55 A CB 1.341 20.280 19.000 -0.102 0.000 1.273 55 A HN 0.633 nan 8.150 nan 0.000 0.452 56 T N 0.690 115.367 114.554 0.204 0.000 2.942 56 T HA 0.308 4.658 4.350 0.000 0.000 0.289 56 T C 1.044 175.918 174.700 0.290 0.000 1.044 56 T CA -0.740 61.530 62.100 0.282 0.000 1.023 56 T CB 1.349 70.320 68.868 0.173 0.000 1.123 56 T HN 0.609 nan 8.240 nan 0.000 0.512 57 K N 1.121 121.518 120.400 -0.004 0.000 2.152 57 K HA -0.074 4.246 4.320 0.000 0.000 0.206 57 K C 1.898 178.481 176.600 -0.029 0.000 1.048 57 K CA 1.328 57.514 56.287 -0.167 0.000 0.933 57 K CB 0.023 32.305 32.500 -0.364 0.000 0.721 57 K HN 0.414 nan 8.250 nan 0.000 0.447 58 R N 0.223 120.726 120.500 0.004 0.000 2.189 58 R HA 0.012 4.352 4.340 0.000 0.000 0.203 58 R C 0.651 176.978 176.300 0.043 0.000 1.012 58 R CA 0.347 56.458 56.100 0.019 0.000 1.015 58 R CB 0.241 30.555 30.300 0.024 0.000 0.938 58 R HN 0.020 nan 8.270 nan 0.000 0.472 59 Q N 0.718 120.561 119.800 0.072 0.000 2.269 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.263 59 Q C -0.571 175.466 176.000 0.062 0.000 0.983 59 Q CA -0.421 55.419 55.803 0.062 0.000 0.777 59 Q CB 1.521 30.309 28.738 0.083 0.000 1.273 59 Q HN 0.091 nan 8.270 nan 0.000 0.440 60 D N 2.232 122.647 120.400 0.025 0.000 2.269 60 D HA -0.076 4.564 4.640 0.000 0.000 0.208 60 D C -0.401 175.896 176.300 -0.005 0.000 0.963 60 D CA 0.576 54.581 54.000 0.009 0.000 0.864 60 D CB 0.263 41.053 40.800 -0.018 0.000 0.936 60 D HN 0.383 nan 8.370 nan 0.000 0.505 61 N N 0.591 119.279 118.700 -0.020 0.000 2.806 61 N HA 0.085 4.825 4.740 0.000 0.000 0.315 61 N C 0.578 176.057 175.510 -0.053 0.000 1.738 61 N CA -0.201 52.821 53.050 -0.046 0.000 0.993 61 N CB 1.226 39.654 38.487 -0.098 0.000 1.324 61 N HN 0.131 nan 8.380 nan 0.000 0.493 62 E N 0.753 120.975 120.200 0.036 0.000 2.047 62 E HA 0.119 4.469 4.350 0.000 0.000 0.191 62 E C -0.227 176.310 176.600 -0.106 0.000 0.987 62 E CA 1.230 57.659 56.400 0.048 0.000 0.799 62 E CB 0.303 30.161 29.700 0.264 0.000 0.752 62 E HN 0.390 nan 8.360 nan 0.000 0.449 63 I N 0.957 121.494 120.570 -0.055 0.000 2.478 63 I HA 0.309 4.479 4.170 0.000 0.000 0.287 63 I C -1.431 174.708 176.117 0.036 0.000 1.042 63 I CA -1.074 60.126 61.300 -0.166 0.000 1.067 63 I CB 2.090 39.854 38.000 -0.393 0.000 1.233 63 I HN -0.023 nan 8.210 nan 0.000 0.431 64 L N 8.184 129.399 121.223 -0.013 0.000 2.441 64 L HA 0.605 4.945 4.340 0.000 0.000 0.270 64 L C -1.198 175.829 176.870 0.260 0.000 0.973 64 L CA -0.083 54.836 54.840 0.131 0.000 0.842 64 L CB 1.551 43.633 42.059 0.038 0.000 1.239 64 L HN 0.422 nan 8.230 nan 0.000 0.406 65 I N 5.365 126.199 120.570 0.439 0.000 2.315 65 I HA 0.423 4.593 4.170 0.000 0.000 0.291 65 I C -0.967 175.413 176.117 0.439 0.000 1.006 65 I CA -0.324 61.289 61.300 0.521 0.000 1.265 65 I CB 1.140 39.435 38.000 0.492 0.000 1.387 65 I HN 0.551 nan 8.210 nan 0.000 0.475 66 F N 6.690 126.773 119.950 0.221 0.000 2.601 66 F HA 0.424 4.951 4.527 0.000 0.000 0.309 66 F C -1.560 174.250 175.800 0.017 0.000 1.089 66 F CA -0.757 57.284 58.000 0.067 0.000 0.940 66 F CB 2.285 41.293 39.000 0.013 0.000 1.273 66 F HN 0.445 nan 8.300 nan 0.000 0.450 67 W N 6.403 127.134 121.300 -0.949 0.000 2.314 67 W HA 0.514 5.174 4.660 0.000 0.000 0.310 67 W C -1.174 174.933 176.519 -0.687 0.000 1.075 67 W CA -0.701 56.122 57.345 -0.869 0.000 1.253 67 W CB 1.609 30.177 29.460 -1.487 0.000 1.238 67 W HN 0.663 nan 8.180 nan 0.000 0.440 68 S N 5.262 120.552 115.700 -0.684 0.000 2.462 68 S HA 0.301 4.771 4.470 0.000 0.000 0.294 68 S C -0.254 174.031 174.600 -0.525 0.000 1.144 68 S CA -0.778 57.249 58.200 -0.287 0.000 1.088 68 S CB 2.114 65.293 63.200 -0.035 0.000 1.009 68 S HN 0.554 nan 8.310 nan 0.000 0.484 69 K N 1.564 121.879 120.400 -0.141 0.000 2.489 69 K HA -0.047 4.273 4.320 0.000 0.000 0.278 69 K C -0.420 176.140 176.600 -0.066 0.000 1.000 69 K CA 0.648 56.941 56.287 0.011 0.000 1.012 69 K CB -0.040 32.526 32.500 0.110 0.000 0.903 69 K HN 0.780 nan 8.250 nan 0.000 0.485 70 D N 2.021 122.429 120.400 0.014 0.000 3.059 70 D HA -0.235 4.405 4.640 0.000 0.000 0.220 70 D C 0.485 176.719 176.300 -0.111 0.000 1.169 70 D CA 1.458 55.455 54.000 -0.004 0.000 0.902 70 D CB -0.931 39.876 40.800 0.013 0.000 1.116 70 D HN 0.567 nan 8.370 nan 0.000 0.417 71 I N -1.860 118.539 120.570 -0.284 0.000 3.669 71 I HA 0.434 4.604 4.170 0.000 0.000 0.255 71 I C 1.572 177.399 176.117 -0.482 0.000 1.144 71 I CA 0.560 61.669 61.300 -0.319 0.000 1.447 71 I CB 0.551 38.372 38.000 -0.299 0.000 1.622 71 I HN 0.224 nan 8.210 nan 0.000 0.435 72 G N -0.160 108.051 108.800 -0.982 0.000 2.288 72 G HA2 0.028 3.988 3.960 0.000 0.000 0.227 72 G HA3 0.028 3.988 3.960 0.000 0.000 0.227 72 G C -1.745 172.442 174.900 -1.189 0.000 1.339 72 G CA -0.824 43.518 45.100 -1.263 0.000 1.057 72 G HN -0.034 nan 8.290 nan 0.000 0.470 73 Y N 1.212 121.293 120.300 -0.365 0.000 2.319 73 Y HA 0.572 5.122 4.550 0.000 0.000 0.328 73 Y C 1.043 176.860 175.900 -0.139 0.000 1.133 73 Y CA 0.479 58.480 58.100 -0.165 0.000 1.265 73 Y CB 1.775 40.094 38.460 -0.235 0.000 1.218 73 Y HN 0.629 nan 8.280 nan 0.000 0.508 74 S N 4.615 120.405 115.700 0.151 0.000 2.473 74 S HA 0.606 5.076 4.470 0.000 0.000 0.307 74 S C -1.412 173.386 174.600 0.330 0.000 1.094 74 S CA -0.591 57.700 58.200 0.153 0.000 1.070 74 S CB 0.419 63.678 63.200 0.098 0.000 1.019 74 S HN 0.459 nan 8.310 nan 0.000 0.480 75 F N 3.537 123.573 119.950 0.143 0.000 2.467 75 F HA 0.645 5.172 4.527 0.000 0.000 0.336 75 F C -0.459 175.410 175.800 0.114 0.000 1.123 75 F CA -0.245 57.893 58.000 0.230 0.000 0.964 75 F CB 1.964 41.202 39.000 0.396 0.000 1.136 75 F HN 0.619 nan 8.300 nan 0.000 0.447 76 T N 5.813 120.093 114.554 -0.457 0.000 2.812 76 T HA 0.626 4.976 4.350 0.000 0.000 0.282 76 T C -1.143 173.179 174.700 -0.629 0.000 0.990 76 T CA -0.602 61.236 62.100 -0.437 0.000 0.960 76 T CB 1.576 70.298 68.868 -0.243 0.000 0.948 76 T HN 0.333 nan 8.240 nan 0.000 0.438 77 V N 2.108 121.672 119.914 -0.584 0.000 2.487 77 V HA 0.671 4.791 4.120 0.000 0.000 0.298 77 V C 1.010 176.736 176.094 -0.614 0.000 1.028 77 V CA -0.448 61.480 62.300 -0.619 0.000 0.860 77 V CB 1.362 32.694 31.823 -0.819 0.000 0.991 77 V HN 1.207 nan 8.190 nan 0.000 0.427 78 G N 3.436 111.897 108.800 -0.564 0.000 2.341 78 G HA2 0.042 4.002 3.960 0.000 0.000 0.292 78 G HA3 0.042 4.002 3.960 0.000 0.000 0.292 78 G C 1.239 175.915 174.900 -0.373 0.000 1.021 78 G CA 1.060 45.797 45.100 -0.605 0.000 0.905 78 G HN 2.322 nan 8.290 nan 0.000 0.508 79 G N -2.219 106.423 108.800 -0.262 0.000 2.241 79 G HA2 -0.124 3.836 3.960 0.000 0.000 0.244 79 G HA3 -0.124 3.836 3.960 0.000 0.000 0.244 79 G C 0.594 175.377 174.900 -0.196 0.000 0.998 79 G CA 0.705 45.692 45.100 -0.188 0.000 0.621 79 G HN 1.731 nan 8.290 nan 0.000 0.519 80 S N 0.862 116.417 115.700 -0.243 0.000 2.513 80 S HA 0.537 5.007 4.470 0.000 0.000 0.276 80 S C -0.081 174.406 174.600 -0.188 0.000 1.254 80 S CA -0.263 57.823 58.200 -0.191 0.000 1.053 80 S CB 1.869 64.963 63.200 -0.177 0.000 0.958 80 S HN 0.513 nan 8.310 nan 0.000 0.491 81 E N 3.174 123.288 120.200 -0.144 0.000 2.183 81 E HA 0.590 4.940 4.350 0.000 0.000 0.271 81 E C -0.839 175.703 176.600 -0.097 0.000 0.919 81 E CA -0.708 55.617 56.400 -0.125 0.000 0.781 81 E CB 0.815 30.438 29.700 -0.128 0.000 1.140 81 E HN 0.684 nan 8.360 nan 0.000 0.402 82 I N 0.356 120.887 120.570 -0.066 0.000 2.957 82 I HA 0.523 4.693 4.170 0.000 0.000 0.310 82 I C -1.393 174.614 176.117 -0.184 0.000 1.063 82 I CA -1.312 59.909 61.300 -0.133 0.000 1.033 82 I CB 1.361 39.269 38.000 -0.154 0.000 1.230 82 I HN 0.313 nan 8.210 nan 0.000 0.447 83 L N 2.965 123.995 121.223 -0.321 0.000 2.334 83 L HA 0.540 4.880 4.340 0.000 0.000 0.273 83 L C -1.088 175.442 176.870 -0.567 0.000 1.013 83 L CA -0.080 54.575 54.840 -0.308 0.000 0.816 83 L CB 1.431 43.358 42.059 -0.221 0.000 1.278 83 L HN 0.436 nan 8.230 nan 0.000 0.431 84 F N 0.792 120.624 119.950 -0.195 0.000 2.434 84 F HA 0.389 4.916 4.527 0.000 0.000 0.367 84 F C 0.463 176.184 175.800 -0.133 0.000 1.093 84 F CA -0.877 57.006 58.000 -0.195 0.000 1.085 84 F CB 0.999 39.766 39.000 -0.389 0.000 1.322 84 F HN 0.391 nan 8.300 nan 0.000 0.452 85 E N 1.507 121.707 120.200 0.000 0.000 2.442 85 E HA 0.291 4.641 4.350 0.000 0.000 0.262 85 E C -0.751 175.874 176.600 0.043 0.000 1.004 85 E CA 0.369 56.747 56.400 -0.036 0.000 0.928 85 E CB 0.751 30.428 29.700 -0.039 0.000 0.937 85 E HN 0.270 nan 8.360 nan 0.000 0.446 86 V N 5.696 125.615 119.914 0.008 0.000 2.445 86 V HA 0.310 4.430 4.120 0.000 0.000 0.283 86 V C -2.284 173.883 176.094 0.122 0.000 1.014 86 V CA -1.479 60.899 62.300 0.129 0.000 0.852 86 V CB 1.461 33.457 31.823 0.288 0.000 1.021 86 V HN 0.629 nan 8.190 nan 0.000 0.435 87 P HA 0.481 nan 4.420 nan 0.000 0.282 87 P C -0.119 177.245 177.300 0.107 0.000 1.259 87 P CA -0.447 62.706 63.100 0.088 0.000 0.826 87 P CB 0.539 32.271 31.700 0.054 0.000 1.064 88 E N -0.858 119.401 120.200 0.098 0.000 2.246 88 E HA -0.182 4.168 4.350 0.000 0.000 0.211 88 E C -0.837 175.824 176.600 0.101 0.000 1.278 88 E CA -0.095 56.357 56.400 0.087 0.000 0.694 88 E CB -2.066 27.672 29.700 0.064 0.000 1.166 88 E HN 0.115 nan 8.360 nan 0.000 0.370 89 V N 1.280 121.270 119.914 0.126 0.000 2.763 89 V HA 0.260 4.380 4.120 0.000 0.000 0.306 89 V C 0.594 176.722 176.094 0.057 0.000 1.059 89 V CA 1.169 63.530 62.300 0.102 0.000 1.138 89 V CB 1.561 33.427 31.823 0.071 0.000 0.940 89 V HN 0.593 nan 8.190 nan 0.000 0.489 90 T N 4.370 118.950 114.554 0.042 0.000 2.918 90 T HA 0.378 4.728 4.350 0.000 0.000 0.286 90 T C -0.579 174.138 174.700 0.028 0.000 1.026 90 T CA -0.249 61.871 62.100 0.034 0.000 1.031 90 T CB 1.531 70.419 68.868 0.033 0.000 1.046 90 T HN 0.875 nan 8.240 nan 0.000 0.479 91 V N 4.256 124.199 119.914 0.049 0.000 2.313 91 V HA 0.726 4.846 4.120 0.000 0.000 0.252 91 V C -0.123 176.038 176.094 0.111 0.000 1.112 91 V CA 0.529 62.890 62.300 0.101 0.000 0.984 91 V CB -1.135 30.750 31.823 0.103 0.000 1.157 91 V HN 1.095 nan 8.190 nan 0.000 0.493 92 A N 6.754 129.605 122.820 0.052 0.000 2.601 92 A HA 0.841 5.161 4.320 0.000 0.000 0.291 92 A C -3.211 174.098 177.584 -0.459 0.000 1.075 92 A CA -1.325 50.578 52.037 -0.224 0.000 0.671 92 A CB 1.387 20.303 19.000 -0.140 0.000 1.277 92 A HN 0.547 nan 8.150 nan 0.000 0.417 93 P HA 0.329 nan 4.420 nan 0.000 0.265 93 P C -0.752 176.356 177.300 -0.320 0.000 1.187 93 P CA 0.132 62.916 63.100 -0.527 0.000 0.766 93 P CB 0.535 32.078 31.700 -0.260 0.000 0.820 94 V N 3.186 122.817 119.914 -0.471 0.000 2.680 94 V HA 0.308 4.428 4.120 0.000 0.000 0.309 94 V C -0.165 175.690 176.094 -0.398 0.000 1.052 94 V CA -0.523 61.532 62.300 -0.410 0.000 0.908 94 V CB 1.730 33.222 31.823 -0.553 0.000 1.001 94 V HN 0.619 nan 8.190 nan 0.000 0.431 95 H N 5.619 124.455 119.070 -0.390 0.000 2.466 95 H HA 0.674 5.230 4.556 0.000 0.000 0.338 95 H C -1.064 174.038 175.328 -0.376 0.000 1.091 95 H CA -0.476 55.226 56.048 -0.577 0.000 1.207 95 H CB 1.825 31.195 29.762 -0.652 0.000 1.466 95 H HN 0.761 nan 8.280 nan 0.000 0.493 96 I N 2.060 122.125 120.570 -0.842 0.000 2.689 96 I HA 0.471 4.641 4.170 0.000 0.000 0.299 96 I C -1.217 174.410 176.117 -0.817 0.000 1.059 96 I CA -0.788 60.088 61.300 -0.707 0.000 1.055 96 I CB 2.028 39.661 38.000 -0.612 0.000 1.243 96 I HN 0.392 nan 8.210 nan 0.000 0.425 97 c N 3.135 121.343 118.600 -0.655 0.000 2.441 97 c HA 0.802 5.372 4.570 0.000 0.000 0.318 97 c C 0.145 173.865 174.090 -0.617 0.000 1.222 97 c CA -0.110 55.885 56.329 -0.556 0.000 1.474 97 c CB 1.705 43.907 42.510 -0.515 0.000 2.125 97 c HN 0.883 nan 8.230 nan 0.000 0.479 98 T N 2.115 116.349 114.554 -0.533 0.000 2.916 98 T HA 0.773 5.123 4.350 0.000 0.000 0.298 98 T C -0.691 173.822 174.700 -0.312 0.000 1.031 98 T CA -0.174 61.592 62.100 -0.558 0.000 0.993 98 T CB 1.090 69.532 68.868 -0.710 0.000 1.045 98 T HN 0.956 nan 8.240 nan 0.000 0.454 99 S N 3.512 119.027 115.700 -0.308 0.000 2.595 99 S HA 0.849 5.319 4.470 0.000 0.000 0.281 99 S C -1.700 172.785 174.600 -0.192 0.000 1.117 99 S CA -0.934 57.101 58.200 -0.275 0.000 0.873 99 S CB 1.794 64.854 63.200 -0.232 0.000 1.108 99 S HN 0.911 nan 8.310 nan 0.000 0.477 100 W N 1.398 122.346 121.300 -0.586 0.000 3.274 100 W HA 0.638 5.298 4.660 0.000 0.000 0.327 100 W C -1.774 174.590 176.519 -0.259 0.000 1.172 100 W CA -0.363 56.774 57.345 -0.347 0.000 1.217 100 W CB 1.345 30.608 29.460 -0.329 0.000 1.376 100 W HN 0.941 nan 8.180 nan 0.000 0.507 101 E N 3.852 123.462 120.200 -0.984 0.000 2.218 101 E HA 0.237 4.587 4.350 0.000 0.000 0.263 101 E C 0.204 176.028 176.600 -1.294 0.000 0.879 101 E CA -0.119 55.697 56.400 -0.972 0.000 0.762 101 E CB 2.416 31.857 29.700 -0.432 0.000 1.166 101 E HN 0.475 nan 8.360 nan 0.000 0.415 102 S N 3.523 118.424 115.700 -1.332 0.000 2.359 102 S HA -0.207 4.263 4.470 0.000 0.000 0.224 102 S C 1.892 176.333 174.600 -0.265 0.000 1.035 102 S CA 1.877 59.672 58.200 -0.675 0.000 1.018 102 S CB -0.214 62.848 63.200 -0.229 0.000 0.876 102 S HN 0.644 nan 8.310 nan 0.000 0.448 103 A N 0.736 123.420 122.820 -0.227 0.000 1.958 103 A HA -0.130 4.190 4.320 0.000 0.000 0.221 103 A C 2.384 179.913 177.584 -0.092 0.000 1.178 103 A CA 2.680 54.649 52.037 -0.113 0.000 0.642 103 A CB -0.830 18.112 19.000 -0.097 0.000 0.816 103 A HN 0.894 nan 8.150 nan 0.000 0.453 104 S N -4.146 111.472 115.700 -0.136 0.000 2.554 104 S HA 0.433 4.903 4.470 0.000 0.000 0.227 104 S C 1.456 176.024 174.600 -0.054 0.000 1.050 104 S CA 1.111 59.263 58.200 -0.080 0.000 0.927 104 S CB 0.195 63.347 63.200 -0.080 0.000 0.859 104 S HN 2.007 nan 8.310 nan 0.000 0.494 105 G N 1.615 110.351 108.800 -0.106 0.000 2.162 105 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 105 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 105 G C 0.008 174.945 174.900 0.061 0.000 0.976 105 G CA 0.248 45.365 45.100 0.028 0.000 0.655 105 G HN 0.599 nan 8.290 nan 0.000 0.533 106 I N 1.371 121.921 120.570 -0.034 0.000 2.471 106 I HA 0.371 4.541 4.170 0.000 0.000 0.286 106 I C 1.058 177.220 176.117 0.074 0.000 1.079 106 I CA -0.354 60.961 61.300 0.023 0.000 1.398 106 I CB 1.151 39.140 38.000 -0.019 0.000 1.403 106 I HN 0.188 nan 8.210 nan 0.000 0.530 107 V N 3.668 123.694 119.914 0.187 0.000 2.630 107 V HA 0.585 4.705 4.120 0.000 0.000 0.305 107 V C -0.426 175.746 176.094 0.130 0.000 1.046 107 V CA -0.554 61.877 62.300 0.219 0.000 0.934 107 V CB 1.786 33.869 31.823 0.435 0.000 1.003 107 V HN 0.735 nan 8.190 nan 0.000 0.451 108 E N 3.194 123.402 120.200 0.013 0.000 2.212 108 E HA 0.571 4.921 4.350 0.000 0.000 0.268 108 E C -1.869 174.624 176.600 -0.180 0.000 0.902 108 E CA -0.450 55.932 56.400 -0.031 0.000 0.779 108 E CB 2.830 32.600 29.700 0.116 0.000 1.172 108 E HN 0.738 nan 8.360 nan 0.000 0.409 109 F N 2.417 122.016 119.950 -0.586 0.000 2.539 109 F HA 0.391 4.918 4.527 0.000 0.000 0.328 109 F C -1.630 173.791 175.800 -0.633 0.000 1.148 109 F CA -0.618 56.914 58.000 -0.780 0.000 0.940 109 F CB 0.898 38.892 39.000 -1.677 0.000 1.194 109 F HN 0.423 nan 8.300 nan 0.000 0.438 110 W N 6.208 127.087 121.300 -0.701 0.000 2.417 110 W HA 0.673 5.333 4.660 0.000 0.000 0.315 110 W C -1.355 174.861 176.519 -0.506 0.000 1.045 110 W CA -1.023 56.032 57.345 -0.484 0.000 1.221 110 W CB 1.695 30.897 29.460 -0.430 0.000 1.309 110 W HN 0.150 nan 8.180 nan 0.000 0.453 111 V N 4.466 124.284 119.914 -0.160 0.000 2.357 111 V HA 0.185 4.305 4.120 0.000 0.000 0.284 111 V C -0.140 175.844 176.094 -0.184 0.000 1.018 111 V CA -0.959 61.246 62.300 -0.159 0.000 0.841 111 V CB 1.300 33.100 31.823 -0.039 0.000 0.991 111 V HN 0.654 nan 8.190 nan 0.000 0.437 112 D N 4.521 124.774 120.400 -0.246 0.000 2.708 112 D HA -0.200 4.440 4.640 0.000 0.000 0.236 112 D C 1.332 177.024 176.300 -1.014 0.000 1.146 112 D CA 1.682 55.405 54.000 -0.462 0.000 0.662 112 D CB -0.982 39.723 40.800 -0.159 0.000 1.059 112 D HN 1.390 nan 8.370 nan 0.000 0.428 113 G N -1.063 107.177 108.800 -0.933 0.000 2.179 113 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 113 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 113 G C 0.205 175.069 174.900 -0.060 0.000 0.977 113 G CA 0.585 45.269 45.100 -0.693 0.000 0.641 113 G HN 0.338 nan 8.290 nan 0.000 0.533 114 K N 1.159 121.504 120.400 -0.091 0.000 2.206 114 K HA 0.525 4.845 4.320 0.000 0.000 0.264 114 K C -2.768 173.627 176.600 -0.342 0.000 0.967 114 K CA -2.088 54.130 56.287 -0.114 0.000 0.844 114 K CB 2.519 34.941 32.500 -0.130 0.000 1.099 114 K HN 0.115 nan 8.250 nan 0.000 0.441 115 P HA 0.245 nan 4.420 nan 0.000 0.280 115 P C -0.231 176.666 177.300 -0.671 0.000 1.244 115 P CA -0.514 61.757 63.100 -1.382 0.000 0.784 115 P CB 0.742 31.388 31.700 -1.756 0.000 0.913 116 R N 1.504 121.663 120.500 -0.569 0.000 2.583 116 R HA 0.320 4.660 4.340 0.000 0.000 0.268 116 R C 0.304 176.474 176.300 -0.215 0.000 1.101 116 R CA -1.105 54.834 56.100 -0.268 0.000 1.180 116 R CB 0.195 30.377 30.300 -0.197 0.000 1.128 116 R HN 0.298 nan 8.270 nan 0.000 0.568 117 V N 1.739 121.624 119.914 -0.048 0.000 3.178 117 V HA -0.038 4.082 4.120 0.000 0.000 0.306 117 V C 0.637 176.761 176.094 0.049 0.000 1.107 117 V CA 0.341 62.627 62.300 -0.023 0.000 1.195 117 V CB 0.391 32.218 31.823 0.006 0.000 0.993 117 V HN 0.553 nan 8.190 nan 0.000 0.493 118 R N 3.991 124.500 120.500 0.015 0.000 2.441 118 R HA 0.484 4.824 4.340 0.000 0.000 0.284 118 R C -0.508 175.842 176.300 0.084 0.000 1.070 118 R CA -0.289 55.844 56.100 0.055 0.000 1.047 118 R CB 0.816 31.125 30.300 0.016 0.000 1.016 118 R HN 0.676 nan 8.270 nan 0.000 0.477 119 K N 0.142 120.619 120.400 0.128 0.000 2.439 119 K HA 0.365 4.685 4.320 0.000 0.000 0.260 119 K C -0.959 175.703 176.600 0.103 0.000 1.032 119 K CA -0.795 55.540 56.287 0.079 0.000 0.882 119 K CB 2.193 34.698 32.500 0.009 0.000 1.420 119 K HN 0.332 nan 8.250 nan 0.000 0.455 120 S N 0.827 116.572 115.700 0.075 0.000 2.472 120 S HA 0.705 5.175 4.470 0.000 0.000 0.303 120 S C -1.687 172.993 174.600 0.132 0.000 1.099 120 S CA -0.660 57.601 58.200 0.100 0.000 1.077 120 S CB 0.454 63.689 63.200 0.058 0.000 1.031 120 S HN 0.403 nan 8.310 nan 0.000 0.487 121 L N 4.655 126.007 121.223 0.215 0.000 2.676 121 L HA 0.502 4.842 4.340 0.000 0.000 0.262 121 L C -0.770 176.299 176.870 0.332 0.000 0.932 121 L CA -0.039 54.931 54.840 0.216 0.000 0.932 121 L CB 1.383 43.586 42.059 0.240 0.000 1.355 121 L HN 0.738 nan 8.230 nan 0.000 0.421 122 K N 2.763 123.279 120.400 0.194 0.000 3.257 122 K HA -0.221 4.099 4.320 0.000 0.000 0.270 122 K C -0.037 176.836 176.600 0.455 0.000 0.984 122 K CA 0.757 57.189 56.287 0.243 0.000 0.739 122 K CB -0.801 31.710 32.500 0.018 0.000 1.351 122 K HN 0.745 nan 8.250 nan 0.000 0.463 123 K N 0.283 120.857 120.400 0.289 0.000 2.472 123 K HA 0.087 4.407 4.320 0.000 0.000 0.280 123 K C 1.293 178.033 176.600 0.234 0.000 1.028 123 K CA 1.390 57.806 56.287 0.215 0.000 1.045 123 K CB 0.066 32.635 32.500 0.115 0.000 0.902 123 K HN 0.526 nan 8.250 nan 0.000 0.478 124 G N 2.880 111.810 108.800 0.217 0.000 2.199 124 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 124 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 124 G C -0.077 174.992 174.900 0.283 0.000 0.982 124 G CA 0.416 45.632 45.100 0.192 0.000 0.632 124 G HN 0.720 nan 8.290 nan 0.000 0.529 125 Y N 1.712 122.198 120.300 0.310 0.000 2.385 125 Y HA 0.496 5.046 4.550 0.000 0.000 0.346 125 Y C 0.577 176.713 175.900 0.393 0.000 1.270 125 Y CA 1.255 59.538 58.100 0.306 0.000 1.472 125 Y CB 0.992 39.612 38.460 0.267 0.000 1.354 125 Y HN 0.088 nan 8.280 nan 0.000 0.611 126 T N 4.047 118.386 114.554 -0.358 0.000 2.881 126 T HA 0.370 4.720 4.350 0.000 0.000 0.291 126 T C -1.274 173.308 174.700 -0.197 0.000 0.990 126 T CA -0.636 61.429 62.100 -0.058 0.000 0.976 126 T CB 0.936 69.768 68.868 -0.059 0.000 0.970 126 T HN 0.444 nan 8.240 nan 0.000 0.438 127 V N 3.241 123.269 119.914 0.190 0.000 2.530 127 V HA 0.525 4.645 4.120 0.000 0.000 0.282 127 V C 1.236 177.436 176.094 0.177 0.000 1.048 127 V CA -0.401 62.017 62.300 0.198 0.000 0.997 127 V CB 1.271 33.186 31.823 0.154 0.000 0.987 127 V HN 1.020 nan 8.190 nan 0.000 0.477 128 G N 3.044 111.959 108.800 0.192 0.000 2.544 128 G HA2 0.415 4.375 3.960 0.000 0.000 0.242 128 G HA3 0.415 4.375 3.960 0.000 0.000 0.242 128 G C 0.755 175.806 174.900 0.251 0.000 1.247 128 G CA 0.226 45.434 45.100 0.179 0.000 0.840 128 G HN 1.038 nan 8.290 nan 0.000 0.578 129 A N 0.512 123.442 122.820 0.183 0.000 2.169 129 A HA 0.277 4.597 4.320 0.000 0.000 0.210 129 A C 1.153 178.822 177.584 0.141 0.000 1.168 129 A CA 0.164 52.316 52.037 0.190 0.000 0.813 129 A CB 0.089 19.179 19.000 0.150 0.000 0.861 129 A HN 0.605 nan 8.150 nan 0.000 0.481 130 E N 1.279 121.546 120.200 0.112 0.000 1.861 130 E HA 0.486 4.836 4.350 0.000 0.000 0.263 130 E C -0.587 176.116 176.600 0.171 0.000 1.137 130 E CA -0.289 56.171 56.400 0.101 0.000 0.944 130 E CB 0.099 29.816 29.700 0.029 0.000 1.092 130 E HN 0.421 nan 8.360 nan 0.000 0.420 131 A N 2.919 125.789 122.820 0.082 0.000 2.380 131 A HA 0.472 4.792 4.320 0.000 0.000 0.315 131 A C -0.657 176.767 177.584 -0.266 0.000 1.101 131 A CA -0.688 51.249 52.037 -0.168 0.000 0.771 131 A CB 2.081 20.576 19.000 -0.842 0.000 1.287 131 A HN 0.381 nan 8.150 nan 0.000 0.436 132 S N 1.532 116.884 115.700 -0.579 0.000 2.448 132 S HA 0.602 5.072 4.470 0.000 0.000 0.320 132 S C -0.700 173.590 174.600 -0.517 0.000 1.071 132 S CA -0.459 57.339 58.200 -0.671 0.000 1.113 132 S CB -0.443 62.086 63.200 -1.118 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.205 126.550 120.570 -0.374 0.000 2.330 133 I HA 0.483 4.653 4.170 0.000 0.000 0.289 133 I C -0.452 175.526 176.117 -0.232 0.000 1.001 133 I CA -0.470 60.623 61.300 -0.344 0.000 1.193 133 I CB 1.257 39.130 38.000 -0.211 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.763 127.164 120.570 -0.281 0.000 2.498 134 I HA 0.337 4.507 4.170 0.000 0.000 0.290 134 I C -1.001 175.021 176.117 -0.158 0.000 1.032 134 I CA -0.838 60.365 61.300 -0.161 0.000 1.073 134 I CB 2.277 40.167 38.000 -0.184 0.000 1.251 134 I HN 0.270 nan 8.210 nan 0.000 0.426 135 L N 4.838 126.037 121.223 -0.040 0.000 2.309 135 L HA 0.663 5.003 4.340 0.000 0.000 0.282 135 L C 0.927 177.687 176.870 -0.183 0.000 1.036 135 L CA 0.278 55.111 54.840 -0.012 0.000 0.806 135 L CB 1.061 43.234 42.059 0.189 0.000 1.220 135 L HN 0.889 nan 8.230 nan 0.000 0.429 136 G N 1.411 109.946 108.800 -0.441 0.000 2.254 136 G HA2 -0.152 3.808 3.960 0.000 0.000 0.225 136 G HA3 -0.152 3.808 3.960 0.000 0.000 0.225 136 G C 0.254 174.849 174.900 -0.509 0.000 1.003 136 G CA -0.347 44.216 45.100 -0.896 0.000 0.622 136 G HN 0.461 nan 8.290 nan 0.000 0.507 137 Q N -0.195 119.365 119.800 -0.401 0.000 2.456 137 Q HA 0.576 4.916 4.340 0.000 0.000 0.283 137 Q C -1.356 174.537 176.000 -0.178 0.000 1.084 137 Q CA -0.766 54.801 55.803 -0.393 0.000 0.801 137 Q CB 1.975 30.087 28.738 -1.044 0.000 1.434 137 Q HN 0.259 nan 8.270 nan 0.000 0.419 138 E N 1.744 121.954 120.200 0.016 0.000 2.134 138 E HA 0.203 4.553 4.350 0.000 0.000 0.278 138 E C -1.034 175.675 176.600 0.182 0.000 0.959 138 E CA -0.360 56.109 56.400 0.114 0.000 0.783 138 E CB 1.010 30.827 29.700 0.196 0.000 1.095 138 E HN 0.429 nan 8.360 nan 0.000 0.399 139 Q N 2.862 122.730 119.800 0.113 0.000 2.286 139 Q HA 0.122 4.462 4.340 0.000 0.000 0.257 139 Q C -0.252 175.744 176.000 -0.006 0.000 0.941 139 Q CA -0.096 55.752 55.803 0.075 0.000 0.912 139 Q CB 0.959 29.689 28.738 -0.015 0.000 1.192 139 Q HN 0.363 nan 8.270 nan 0.000 0.410 140 D N 0.196 120.562 120.400 -0.055 0.000 2.407 140 D HA 0.055 4.695 4.640 0.000 0.000 0.208 140 D C -0.094 176.162 176.300 -0.073 0.000 1.083 140 D CA 0.427 54.389 54.000 -0.063 0.000 0.844 140 D CB 0.712 41.474 40.800 -0.063 0.000 0.967 140 D HN 0.472 nan 8.370 nan 0.000 0.506 141 S N -0.908 114.732 115.700 -0.100 0.000 2.638 141 S HA 0.398 4.868 4.470 0.000 0.000 0.274 141 S C -0.653 173.926 174.600 -0.035 0.000 1.157 141 S CA -0.917 57.249 58.200 -0.056 0.000 0.826 141 S CB 1.129 64.279 63.200 -0.084 0.000 1.139 141 S HN -0.057 nan 8.310 nan 0.000 0.474 142 F N 2.364 122.251 119.950 -0.105 0.000 2.484 142 F HA 0.432 4.959 4.527 0.000 0.000 0.355 142 F C 1.511 177.244 175.800 -0.111 0.000 1.170 142 F CA 1.420 59.362 58.000 -0.097 0.000 1.025 142 F CB -0.774 38.181 39.000 -0.076 0.000 1.107 142 F HN 1.273 nan 8.300 nan 0.000 0.589 143 G N 2.887 111.428 108.800 -0.431 0.000 2.141 143 G HA2 0.024 3.984 3.960 0.000 0.000 0.231 143 G HA3 0.024 3.984 3.960 0.000 0.000 0.231 143 G C 0.217 174.921 174.900 -0.328 0.000 0.984 143 G CA -0.208 44.676 45.100 -0.359 0.000 0.660 143 G HN 1.510 nan 8.290 nan 0.000 0.525 144 G N -1.085 107.414 108.800 -0.501 0.000 2.500 144 G HA2 0.580 4.540 3.960 0.000 0.000 0.299 144 G HA3 0.580 4.540 3.960 0.000 0.000 0.299 144 G C -0.133 174.171 174.900 -0.992 0.000 1.242 144 G CA 0.409 44.862 45.100 -1.078 0.000 0.859 144 G HN 1.248 nan 8.290 nan 0.000 0.481 145 N N -0.652 117.534 118.700 -0.856 0.000 2.708 145 N HA -0.150 4.590 4.740 0.000 0.000 0.255 145 N C -0.518 174.787 175.510 -0.341 0.000 1.046 145 N CA 0.369 53.145 53.050 -0.458 0.000 0.715 145 N CB -0.980 37.359 38.487 -0.247 0.000 0.895 145 N HN 0.387 nan 8.380 nan 0.000 0.545 146 F N 0.956 120.858 119.950 -0.081 0.000 2.410 146 F HA 0.322 4.849 4.527 0.000 0.000 0.334 146 F C 1.304 177.089 175.800 -0.024 0.000 1.134 146 F CA -0.525 57.434 58.000 -0.068 0.000 1.227 146 F CB 0.564 39.514 39.000 -0.083 0.000 1.194 146 F HN 0.017 nan 8.300 nan 0.000 0.571 147 E N 0.234 120.554 120.200 0.200 0.000 2.176 147 E HA 0.327 4.677 4.350 0.000 0.000 0.267 147 E C 0.737 177.413 176.600 0.127 0.000 0.893 147 E CA -0.443 56.035 56.400 0.129 0.000 0.761 147 E CB 1.793 31.553 29.700 0.099 0.000 1.133 147 E HN 0.852 nan 8.360 nan 0.000 0.409 148 G N 1.504 110.367 108.800 0.106 0.000 2.443 148 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 148 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 148 G C 1.369 176.320 174.900 0.085 0.000 1.131 148 G CA 0.746 45.899 45.100 0.088 0.000 0.775 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 S N -0.755 115.002 115.700 0.094 0.000 2.607 149 S HA 0.108 4.578 4.470 0.000 0.000 0.224 149 S C 1.490 176.177 174.600 0.144 0.000 0.969 149 S CA 0.473 58.736 58.200 0.105 0.000 0.927 149 S CB 0.133 63.391 63.200 0.097 0.000 0.772 149 S HN 0.506 nan 8.310 nan 0.000 0.533 150 Q N 1.209 121.100 119.800 0.151 0.000 2.127 150 Q HA 0.211 4.551 4.340 0.000 0.000 0.222 150 Q C -0.140 175.939 176.000 0.131 0.000 0.794 150 Q CA -0.178 55.751 55.803 0.210 0.000 1.010 150 Q CB 1.193 30.115 28.738 0.307 0.000 1.170 150 Q HN 0.679 nan 8.270 nan 0.000 0.479 151 S N 0.226 115.964 115.700 0.064 0.000 2.603 151 S HA 0.391 4.861 4.470 0.000 0.000 0.268 151 S C -0.195 174.368 174.600 -0.062 0.000 1.317 151 S CA -0.739 57.442 58.200 -0.031 0.000 1.012 151 S CB 1.212 64.389 63.200 -0.038 0.000 0.926 151 S HN 0.253 nan 8.310 nan 0.000 0.539 152 L N 2.404 123.511 121.223 -0.194 0.000 2.275 152 L HA 0.595 4.935 4.340 0.000 0.000 0.288 152 L C -1.106 175.653 176.870 -0.185 0.000 1.046 152 L CA -0.338 54.362 54.840 -0.234 0.000 0.805 152 L CB 1.137 43.017 42.059 -0.298 0.000 1.193 152 L HN 0.612 nan 8.230 nan 0.000 0.426 153 V N 6.440 126.276 119.914 -0.130 0.000 2.334 153 V HA 0.947 5.067 4.120 0.000 0.000 0.281 153 V C 0.557 176.646 176.094 -0.008 0.000 1.016 153 V CA 0.401 62.695 62.300 -0.011 0.000 0.832 153 V CB 0.069 31.878 31.823 -0.023 0.000 0.999 153 V HN 1.108 nan 8.190 nan 0.000 0.439 154 G N 4.854 113.733 108.800 0.132 0.000 2.288 154 G HA2 0.102 4.062 3.960 0.000 0.000 0.227 154 G HA3 0.102 4.062 3.960 0.000 0.000 0.227 154 G C -1.906 173.185 174.900 0.319 0.000 1.339 154 G CA -0.651 44.523 45.100 0.124 0.000 1.057 154 G HN 0.535 nan 8.290 nan 0.000 0.470 155 D N -0.097 120.528 120.400 0.376 0.000 2.252 155 D HA 0.769 5.409 4.640 0.000 0.000 0.245 155 D C -0.354 176.354 176.300 0.680 0.000 1.009 155 D CA -0.086 54.228 54.000 0.524 0.000 0.870 155 D CB 2.451 43.531 40.800 0.465 0.000 1.251 155 D HN 0.694 nan 8.370 nan 0.000 0.460 156 I N 0.016 121.016 120.570 0.717 0.000 2.692 156 I HA 0.744 4.914 4.170 0.000 0.000 0.293 156 I C -0.869 175.592 176.117 0.575 0.000 1.200 156 I CA -0.191 61.493 61.300 0.641 0.000 1.036 156 I CB 1.595 39.908 38.000 0.522 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.470 112.476 108.800 0.343 0.000 2.619 157 G HA2 0.233 4.193 3.960 0.000 0.000 0.305 157 G HA3 0.233 4.193 3.960 0.000 0.000 0.305 157 G C -0.852 173.613 174.900 -0.725 0.000 1.330 157 G CA -0.636 44.349 45.100 -0.192 0.000 0.789 157 G HN 0.653 nan 8.290 nan 0.000 0.487 158 N N -1.254 116.436 118.700 -1.683 0.000 2.727 158 N HA -0.154 4.586 4.740 0.000 0.000 0.249 158 N C 0.224 175.384 175.510 -0.583 0.000 1.048 158 N CA 0.963 53.382 53.050 -1.052 0.000 0.714 158 N CB -1.098 37.312 38.487 -0.129 0.000 0.959 158 N HN 0.545 nan 8.380 nan 0.000 0.544 159 V N 1.014 120.509 119.914 -0.698 0.000 2.455 159 V HA 0.250 4.370 4.120 0.000 0.000 0.273 159 V C 0.664 176.873 176.094 0.190 0.000 1.045 159 V CA -0.230 62.048 62.300 -0.037 0.000 0.976 159 V CB 1.145 33.124 31.823 0.259 0.000 0.993 159 V HN 0.214 nan 8.190 nan 0.000 0.475 160 N N 4.968 123.706 118.700 0.064 0.000 2.242 160 N HA 0.633 5.373 4.740 0.000 0.000 0.292 160 N C -1.107 174.302 175.510 -0.168 0.000 1.125 160 N CA -0.656 52.354 53.050 -0.066 0.000 0.783 160 N CB 2.917 41.312 38.487 -0.153 0.000 1.558 160 N HN 0.605 nan 8.380 nan 0.000 0.472 161 M N 1.358 120.765 119.600 -0.321 0.000 2.326 161 M HA 0.458 4.938 4.480 0.000 0.000 0.292 161 M C -1.823 174.368 176.300 -0.182 0.000 1.081 161 M CA -0.565 54.692 55.300 -0.072 0.000 0.919 161 M CB 2.316 34.970 32.600 0.089 0.000 1.634 161 M HN 0.487 nan 8.290 nan 0.000 0.451 162 W N 2.356 123.637 121.300 -0.032 0.000 2.647 162 W HA 0.290 4.950 4.660 0.000 0.000 0.353 162 W C 0.100 176.628 176.519 0.015 0.000 1.080 162 W CA -0.565 56.719 57.345 -0.101 0.000 1.208 162 W CB 1.475 30.596 29.460 -0.565 0.000 1.396 162 W HN 0.695 nan 8.180 nan 0.000 0.573 163 D N -0.048 120.574 120.400 0.370 0.000 2.336 163 D HA 0.073 4.713 4.640 0.000 0.000 0.228 163 D C -0.264 176.302 176.300 0.445 0.000 1.120 163 D CA 0.084 54.322 54.000 0.397 0.000 0.839 163 D CB -0.600 40.417 40.800 0.361 0.000 0.932 163 D HN 0.137 nan 8.370 nan 0.000 0.509 164 F N -2.336 117.765 119.950 0.252 0.000 2.692 164 F HA 0.654 5.181 4.527 0.000 0.000 0.320 164 F C -0.950 174.865 175.800 0.027 0.000 1.123 164 F CA -1.881 56.187 58.000 0.113 0.000 0.961 164 F CB 0.798 39.845 39.000 0.077 0.000 1.383 164 F HN -0.310 nan 8.300 nan 0.000 0.483 165 V N 3.205 123.171 119.914 0.088 0.000 2.432 165 V HA 0.210 4.330 4.120 0.000 0.000 0.271 165 V C -0.022 175.984 176.094 -0.145 0.000 1.046 165 V CA -0.440 61.792 62.300 -0.113 0.000 0.945 165 V CB 0.670 32.446 31.823 -0.078 0.000 0.992 165 V HN 0.532 nan 8.190 nan 0.000 0.471 166 L N 5.428 126.387 121.223 -0.439 0.000 2.453 166 L HA 0.189 4.529 4.340 0.000 0.000 0.272 166 L C 0.973 177.657 176.870 -0.310 0.000 1.182 166 L CA 0.830 55.380 54.840 -0.483 0.000 0.858 166 L CB 1.054 42.620 42.059 -0.822 0.000 1.120 166 L HN 0.923 nan 8.230 nan 0.000 0.474 167 S N 4.120 119.691 115.700 -0.215 0.000 2.593 167 S HA 0.332 4.802 4.470 0.000 0.000 0.269 167 S C -1.772 172.675 174.600 -0.256 0.000 1.334 167 S CA -0.977 57.131 58.200 -0.155 0.000 1.015 167 S CB 0.610 63.759 63.200 -0.086 0.000 0.912 167 S HN 0.524 nan 8.310 nan 0.000 0.541 168 P HA -0.121 nan 4.420 nan 0.000 0.216 168 P C 0.792 177.940 177.300 -0.252 0.000 1.150 168 P CA 1.333 64.317 63.100 -0.193 0.000 0.843 168 P CB -0.034 31.750 31.700 0.140 0.000 0.787 169 D N -0.507 119.806 120.400 -0.146 0.000 2.144 169 D HA -0.140 4.500 4.640 0.000 0.000 0.200 169 D C 1.841 178.038 176.300 -0.172 0.000 0.978 169 D CA 1.080 55.009 54.000 -0.118 0.000 0.833 169 D CB -0.319 40.444 40.800 -0.062 0.000 0.961 169 D HN 0.350 nan 8.370 nan 0.000 0.470 170 E N 0.494 120.562 120.200 -0.219 0.000 2.072 170 E HA -0.082 4.268 4.350 0.000 0.000 0.191 170 E C 2.365 178.729 176.600 -0.392 0.000 0.985 170 E CA 0.385 56.631 56.400 -0.256 0.000 0.801 170 E CB 0.036 29.571 29.700 -0.274 0.000 0.750 170 E HN 0.269 nan 8.360 nan 0.000 0.452 171 I N 1.599 121.830 120.570 -0.565 0.000 2.286 171 I HA -0.275 3.895 4.170 0.000 0.000 0.248 171 I C 2.497 178.320 176.117 -0.490 0.000 1.115 171 I CA 0.725 61.590 61.300 -0.724 0.000 1.392 171 I CB -0.313 36.911 38.000 -1.293 0.000 1.065 171 I HN 0.205 nan 8.210 nan 0.000 0.418 172 N N 0.646 119.116 118.700 -0.384 0.000 2.043 172 N HA -0.230 4.510 4.740 0.000 0.000 0.193 172 N C 1.978 177.438 175.510 -0.084 0.000 1.037 172 N CA 2.450 55.404 53.050 -0.160 0.000 0.851 172 N CB -0.038 38.398 38.487 -0.086 0.000 1.027 172 N HN 0.420 nan 8.380 nan 0.000 0.422 173 T N -0.602 113.893 114.554 -0.099 0.000 2.833 173 T HA -0.052 4.298 4.350 0.000 0.000 0.269 173 T C 2.196 176.879 174.700 -0.028 0.000 1.054 173 T CA 0.806 62.885 62.100 -0.035 0.000 1.135 173 T CB -0.471 68.400 68.868 0.005 0.000 0.869 173 T HN 0.213 nan 8.240 nan 0.000 0.466 174 I N -0.320 120.165 120.570 -0.143 0.000 2.226 174 I HA -0.075 4.095 4.170 0.000 0.000 0.245 174 I C 2.442 178.458 176.117 -0.170 0.000 1.100 174 I CA 1.660 62.822 61.300 -0.229 0.000 1.374 174 I CB -0.436 37.269 38.000 -0.492 0.000 1.057 174 I HN 0.245 nan 8.210 nan 0.000 0.413 175 Y N 0.978 121.076 120.300 -0.336 0.000 2.263 175 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 175 Y C 2.136 177.891 175.900 -0.241 0.000 1.130 175 Y CA 1.333 59.163 58.100 -0.449 0.000 1.179 175 Y CB -0.009 38.229 38.460 -0.370 0.000 0.998 175 Y HN -0.023 nan 8.280 nan 0.000 0.532 176 L N -0.192 120.899 121.223 -0.220 0.000 2.552 176 L HA 0.158 4.498 4.340 0.000 0.000 0.227 176 L C 1.945 178.731 176.870 -0.141 0.000 1.146 176 L CA 1.590 56.296 54.840 -0.224 0.000 0.858 176 L CB -1.259 40.755 42.059 -0.075 0.000 0.969 176 L HN 0.606 nan 8.230 nan 0.000 0.451 177 G N -1.539 107.221 108.800 -0.067 0.000 2.195 177 G HA2 -0.206 3.754 3.960 0.000 0.000 0.224 177 G HA3 -0.206 3.754 3.960 0.000 0.000 0.224 177 G C 0.877 175.841 174.900 0.106 0.000 0.990 177 G CA 0.055 45.175 45.100 0.033 0.000 0.639 177 G HN 0.610 nan 8.290 nan 0.000 0.514 178 G N 0.706 109.566 108.800 0.100 0.000 2.846 178 G HA2 0.410 4.370 3.960 0.000 0.000 0.257 178 G HA3 0.410 4.370 3.960 0.000 0.000 0.257 178 G C -1.619 173.410 174.900 0.214 0.000 1.253 178 G CA 0.354 45.528 45.100 0.123 0.000 0.918 178 G HN 0.410 nan 8.290 nan 0.000 0.597 179 P HA 0.553 nan 4.420 nan 0.000 0.282 179 P C -0.797 176.641 177.300 0.230 0.000 1.249 179 P CA -0.311 62.828 63.100 0.065 0.000 0.806 179 P CB 0.942 32.663 31.700 0.034 0.000 0.984 180 F N -2.070 117.960 119.950 0.133 0.000 2.741 180 F HA 0.665 5.192 4.527 0.000 0.000 0.311 180 F C -1.412 174.512 175.800 0.207 0.000 1.149 180 F CA -1.092 57.029 58.000 0.202 0.000 0.930 180 F CB 0.855 40.025 39.000 0.284 0.000 1.312 180 F HN 0.263 nan 8.300 nan 0.000 0.450 181 S N 0.799 116.775 115.700 0.460 0.000 2.774 181 S HA 0.731 5.201 4.470 0.000 0.000 0.297 181 S C -3.274 171.519 174.600 0.322 0.000 1.143 181 S CA -1.298 57.069 58.200 0.278 0.000 1.090 181 S CB 1.226 64.522 63.200 0.161 0.000 1.019 181 S HN 0.528 nan 8.310 nan 0.000 0.482 182 P HA 0.360 nan 4.420 nan 0.000 0.278 182 P C -0.088 177.047 177.300 -0.275 0.000 1.238 182 P CA -0.626 62.008 63.100 -0.777 0.000 0.794 182 P CB 0.539 31.596 31.700 -1.071 0.000 0.955 183 N N 0.841 119.437 118.700 -0.173 0.000 2.204 183 N HA 0.055 4.795 4.740 0.000 0.000 0.219 183 N C 0.253 175.797 175.510 0.056 0.000 1.151 183 N CA -0.059 53.021 53.050 0.050 0.000 0.867 183 N CB -0.246 38.369 38.487 0.213 0.000 1.043 183 N HN 0.139 nan 8.380 nan 0.000 0.516 184 V N -0.786 119.122 119.914 -0.011 0.000 3.134 184 V HA 0.358 4.478 4.120 0.000 0.000 0.222 184 V C -0.338 175.795 176.094 0.065 0.000 1.247 184 V CA 0.239 62.581 62.300 0.070 0.000 1.281 184 V CB 0.079 31.980 31.823 0.129 0.000 1.169 184 V HN 0.033 nan 8.190 nan 0.000 0.512 185 L N 2.053 123.289 121.223 0.023 0.000 2.341 185 L HA 0.598 4.938 4.340 0.000 0.000 0.278 185 L C -0.649 176.229 176.870 0.014 0.000 1.005 185 L CA -0.038 54.852 54.840 0.082 0.000 0.818 185 L CB 1.317 43.489 42.059 0.188 0.000 1.259 185 L HN 0.201 nan 8.230 nan 0.000 0.418 186 N N 1.767 120.518 118.700 0.085 0.000 2.491 186 N HA 0.095 4.835 4.740 0.000 0.000 0.274 186 N C 0.389 176.022 175.510 0.204 0.000 1.023 186 N CA -0.513 52.596 53.050 0.099 0.000 0.902 186 N CB 1.151 39.661 38.487 0.038 0.000 1.267 186 N HN 0.695 nan 8.380 nan 0.000 0.503 187 W N 3.782 125.127 121.300 0.075 0.000 2.364 187 W HA -0.077 4.583 4.660 0.000 0.000 0.281 187 W C 0.693 177.249 176.519 0.062 0.000 1.219 187 W CA 0.731 58.134 57.345 0.096 0.000 1.220 187 W CB 0.449 29.992 29.460 0.139 0.000 1.127 187 W HN 0.566 nan 8.180 nan 0.000 0.556 188 R N -0.318 120.246 120.500 0.106 0.000 2.297 188 R HA 0.096 4.436 4.340 0.000 0.000 0.197 188 R C 0.459 176.741 176.300 -0.031 0.000 0.943 188 R CA 0.709 56.809 56.100 0.000 0.000 1.038 188 R CB 0.158 30.462 30.300 0.005 0.000 0.957 188 R HN -0.044 nan 8.270 nan 0.000 0.484 189 A N 0.827 123.641 122.820 -0.011 0.000 3.409 189 A HA 0.263 4.583 4.320 0.000 0.000 0.282 189 A C -1.323 176.274 177.584 0.022 0.000 1.064 189 A CA -0.593 51.442 52.037 -0.003 0.000 0.889 189 A CB 0.315 19.321 19.000 0.009 0.000 1.251 189 A HN 0.100 nan 8.150 nan 0.000 0.538 190 L N 1.022 122.250 121.223 0.009 0.000 2.275 190 L HA 0.520 4.860 4.340 0.000 0.000 0.288 190 L C -0.199 176.773 176.870 0.169 0.000 1.046 190 L CA 0.098 54.988 54.840 0.083 0.000 0.805 190 L CB 1.012 43.053 42.059 -0.031 0.000 1.193 190 L HN 0.381 nan 8.230 nan 0.000 0.426 191 K N 6.285 126.778 120.400 0.155 0.000 2.263 191 K HA 0.473 4.793 4.320 0.000 0.000 0.272 191 K C -1.496 175.211 176.600 0.179 0.000 1.033 191 K CA -0.448 55.898 56.287 0.099 0.000 0.884 191 K CB 1.094 33.622 32.500 0.048 0.000 1.107 191 K HN 0.594 nan 8.250 nan 0.000 0.460 192 Y N -0.818 119.497 120.300 0.026 0.000 2.625 192 Y HA 0.539 5.089 4.550 0.000 0.000 0.338 192 Y C -1.216 174.676 175.900 -0.013 0.000 1.123 192 Y CA -1.304 56.811 58.100 0.026 0.000 1.046 192 Y CB 1.676 40.181 38.460 0.075 0.000 1.299 192 Y HN 0.485 nan 8.280 nan 0.000 0.464 193 E N 1.602 121.853 120.200 0.085 0.000 2.275 193 E HA 0.647 4.997 4.350 0.000 0.000 0.270 193 E C -2.020 174.563 176.600 -0.029 0.000 0.882 193 E CA -0.963 55.412 56.400 -0.042 0.000 0.758 193 E CB 2.623 32.296 29.700 -0.046 0.000 1.195 193 E HN 0.677 nan 8.360 nan 0.000 0.419 194 V N 3.237 123.101 119.914 -0.083 0.000 2.547 194 V HA 0.389 4.509 4.120 0.000 0.000 0.299 194 V C -0.484 175.426 176.094 -0.307 0.000 1.040 194 V CA -0.620 61.562 62.300 -0.196 0.000 0.913 194 V CB 1.655 33.407 31.823 -0.120 0.000 0.992 194 V HN 0.678 nan 8.190 nan 0.000 0.449 195 Q N 1.999 121.503 119.800 -0.494 0.000 2.304 195 Q HA 0.659 4.999 4.340 0.000 0.000 0.270 195 Q C -0.006 175.783 176.000 -0.351 0.000 1.035 195 Q CA 0.797 56.307 55.803 -0.488 0.000 0.781 195 Q CB 1.764 29.979 28.738 -0.872 0.000 1.261 195 Q HN 1.256 nan 8.270 nan 0.000 0.444 196 G N 2.831 111.506 108.800 -0.209 0.000 2.542 196 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 196 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 196 G C -0.675 174.097 174.900 -0.213 0.000 1.286 196 G CA -0.139 44.877 45.100 -0.140 0.000 0.904 196 G HN 0.594 nan 8.290 nan 0.000 0.577 197 E N 0.151 120.252 120.200 -0.164 0.000 1.972 197 E HA 0.502 4.852 4.350 0.000 0.000 0.292 197 E C -0.083 176.260 176.600 -0.427 0.000 1.193 197 E CA 0.001 56.244 56.400 -0.261 0.000 1.228 197 E CB 0.086 29.773 29.700 -0.022 0.000 1.167 197 E HN 0.700 nan 8.360 nan 0.000 0.479 198 V N 4.090 123.566 119.914 -0.730 0.000 2.588 198 V HA 0.515 4.635 4.120 0.000 0.000 0.304 198 V C -0.570 175.009 176.094 -0.859 0.000 1.042 198 V CA -0.809 61.044 62.300 -0.745 0.000 0.877 198 V CB 1.101 32.550 31.823 -0.624 0.000 0.996 198 V HN 0.298 nan 8.190 nan 0.000 0.425 199 F N 0.724 120.575 119.950 -0.164 0.000 2.579 199 F HA 0.664 5.191 4.527 0.000 0.000 0.324 199 F C 0.535 176.342 175.800 0.012 0.000 1.058 199 F CA -0.770 57.200 58.000 -0.050 0.000 0.944 199 F CB 2.160 41.129 39.000 -0.051 0.000 1.245 199 F HN 0.272 nan 8.300 nan 0.000 0.477 200 T N 3.078 117.758 114.554 0.209 0.000 2.756 200 T HA 0.475 4.825 4.350 0.000 0.000 0.290 200 T C -0.422 174.299 174.700 0.035 0.000 0.985 200 T CA -0.799 61.344 62.100 0.072 0.000 0.955 200 T CB 0.597 69.483 68.868 0.029 0.000 0.930 200 T HN 0.241 nan 8.240 nan 0.000 0.451 201 K N 2.874 123.265 120.400 -0.014 0.000 2.480 201 K HA 0.554 4.874 4.320 0.000 0.000 0.258 201 K C -2.968 173.576 176.600 -0.093 0.000 0.990 201 K CA -2.641 53.619 56.287 -0.045 0.000 0.857 201 K CB 1.413 33.886 32.500 -0.046 0.000 1.384 201 K HN 0.169 nan 8.250 nan 0.000 0.446 202 P HA -0.002 nan 4.420 nan 0.000 0.266 202 P C -0.480 176.672 177.300 -0.247 0.000 1.195 202 P CA -0.017 62.998 63.100 -0.142 0.000 0.768 202 P CB 0.296 31.925 31.700 -0.119 0.000 0.838 203 Q N 2.284 121.870 119.800 -0.356 0.000 2.392 203 Q HA 0.115 4.455 4.340 0.000 0.000 0.262 203 Q C 0.110 175.676 176.000 -0.723 0.000 1.003 203 Q CA -0.144 55.203 55.803 -0.760 0.000 0.888 203 Q CB 0.371 28.498 28.738 -1.018 0.000 1.260 203 Q HN 0.395 nan 8.270 nan 0.000 0.435 204 L N 0.219 120.912 121.223 -0.884 0.000 2.446 204 L HA 0.128 4.468 4.340 0.000 0.000 0.219 204 L C 0.272 176.964 176.870 -0.296 0.000 1.116 204 L CA -0.142 54.452 54.840 -0.411 0.000 0.844 204 L CB -0.185 41.800 42.059 -0.123 0.000 0.970 204 L HN 0.700 nan 8.230 nan 0.000 0.457 205 W N -0.463 120.734 121.300 -0.172 0.000 2.436 205 W HA 0.613 5.273 4.660 0.000 0.000 0.347 205 W C -2.377 174.009 176.519 -0.221 0.000 1.136 205 W CA -2.890 54.299 57.345 -0.260 0.000 1.286 205 W CB -1.298 27.874 29.460 -0.481 0.000 1.253 205 W HN -0.345 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.103 63.100 0.005 0.000 0.800 206 P CB 0.000 31.691 31.700 -0.015 0.000 0.726