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 1vhz_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKSLQKPTIL NVETVARSRL FTVESVDLEF SNGVRRVYER MRPTNREAVM DATA SEQUENCE IVPIVDDHLI LIREYAVGTE SYELGFSKGL IDPGESVYEA ANRELKEEVG DATA SEQUENCE FGANDLTFLK KLSMAPSYFS SKMNIVVAQD LYPESLEGDE PEPLPQVRWP DATA SEQUENCE LAHMMDLLED PDFNEARNVS ALFLVREWLK GQGRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 K N 0.664 121.066 120.400 0.004 0.000 2.395 3 K HA 0.968 5.288 4.320 -0.000 0.000 0.247 3 K C 0.150 176.754 176.600 0.007 0.000 0.973 3 K CA -0.230 56.060 56.287 0.006 0.000 0.828 3 K CB 0.790 33.294 32.500 0.007 0.000 1.272 3 K HN 1.190 nan 8.250 nan 0.000 0.439 4 S N 0.416 116.120 115.700 0.007 0.000 2.596 4 S HA 0.628 5.098 4.470 -0.000 0.000 0.260 4 S C 0.462 175.068 174.600 0.011 0.000 1.336 4 S CA -0.350 57.854 58.200 0.007 0.000 0.993 4 S CB -0.207 62.996 63.200 0.005 0.000 0.923 4 S HN 0.582 nan 8.310 nan 0.000 0.567 5 L N 1.974 123.204 121.223 0.011 0.000 2.313 5 L HA 0.316 4.656 4.340 -0.000 0.000 0.282 5 L C 0.575 177.453 176.870 0.013 0.000 1.092 5 L CA -0.123 54.727 54.840 0.017 0.000 0.831 5 L CB 0.904 42.973 42.059 0.017 0.000 1.159 5 L HN 0.742 nan 8.230 nan 0.000 0.442 6 Q N 4.825 124.636 119.800 0.017 0.000 2.339 6 Q HA 0.276 4.616 4.340 -0.000 0.000 0.268 6 Q C -0.978 175.021 176.000 -0.001 0.000 1.027 6 Q CA -0.811 54.994 55.803 0.004 0.000 0.759 6 Q CB 1.450 30.190 28.738 0.002 0.000 1.244 6 Q HN 0.504 nan 8.270 nan 0.000 0.464 7 K N 4.399 124.785 120.400 -0.022 0.000 2.485 7 K HA 0.129 4.448 4.320 -0.000 0.000 0.277 7 K C -2.096 174.434 176.600 -0.116 0.000 0.990 7 K CA -0.956 55.299 56.287 -0.054 0.000 0.994 7 K CB 0.088 32.550 32.500 -0.063 0.000 0.906 7 K HN 0.476 nan 8.250 nan 0.000 0.488 8 P HA -0.073 nan 4.420 nan 0.000 0.270 8 P C -0.313 176.804 177.300 -0.306 0.000 1.223 8 P CA -0.133 62.714 63.100 -0.422 0.000 0.785 8 P CB 0.542 31.619 31.700 -1.039 0.000 0.923 9 T N 0.293 114.690 114.554 -0.262 0.000 2.882 9 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 9 T C 0.215 174.794 174.700 -0.202 0.000 0.992 9 T CA -0.806 61.185 62.100 -0.181 0.000 1.076 9 T CB -0.157 68.641 68.868 -0.117 0.000 0.961 9 T HN 0.183 nan 8.240 nan 0.000 0.490 10 I N 5.524 126.000 120.570 -0.156 0.000 2.322 10 I HA 0.155 4.325 4.170 -0.000 0.000 0.292 10 I C 1.145 177.204 176.117 -0.097 0.000 1.060 10 I CA -0.434 60.784 61.300 -0.137 0.000 1.309 10 I CB 0.845 38.780 38.000 -0.107 0.000 1.415 10 I HN 0.692 nan 8.210 nan 0.000 0.492 11 L N 5.167 126.334 121.223 -0.093 0.000 2.209 11 L HA 0.123 4.463 4.340 -0.000 0.000 0.207 11 L C 0.559 177.402 176.870 -0.045 0.000 1.094 11 L CA 0.637 55.439 54.840 -0.063 0.000 0.790 11 L CB -0.244 41.780 42.059 -0.057 0.000 0.932 11 L HN 0.642 nan 8.230 nan 0.000 0.447 12 N N -1.481 117.193 118.700 -0.044 0.000 2.555 12 N HA 0.423 5.163 4.740 -0.000 0.000 0.265 12 N C -1.652 173.845 175.510 -0.022 0.000 1.135 12 N CA -0.360 52.674 53.050 -0.027 0.000 0.925 12 N CB 2.138 40.614 38.487 -0.018 0.000 1.662 12 N HN -0.274 nan 8.380 nan 0.000 0.489 13 V N 1.689 121.595 119.914 -0.014 0.000 2.588 13 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 13 V C -0.663 175.433 176.094 0.002 0.000 1.042 13 V CA -0.600 61.697 62.300 -0.005 0.000 0.877 13 V CB 1.534 33.353 31.823 -0.006 0.000 0.996 13 V HN 0.743 nan 8.190 nan 0.000 0.425 14 E N 2.288 122.493 120.200 0.010 0.000 2.321 14 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 14 E C -1.097 175.513 176.600 0.017 0.000 0.902 14 E CA -0.570 55.837 56.400 0.012 0.000 0.758 14 E CB 2.148 31.854 29.700 0.010 0.000 1.213 14 E HN 0.609 nan 8.360 nan 0.000 0.426 15 T N 2.771 117.335 114.554 0.017 0.000 2.870 15 T HA 0.119 4.469 4.350 -0.000 0.000 0.300 15 T C 0.361 175.073 174.700 0.020 0.000 0.989 15 T CA -0.164 61.949 62.100 0.022 0.000 1.139 15 T CB 1.272 70.154 68.868 0.023 0.000 0.920 15 T HN 0.335 nan 8.240 nan 0.000 0.537 16 V N 1.915 121.842 119.914 0.022 0.000 3.432 16 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 16 V C 0.179 176.281 176.094 0.015 0.000 1.464 16 V CA 0.529 62.839 62.300 0.016 0.000 1.046 16 V CB 0.121 31.953 31.823 0.015 0.000 0.887 16 V HN 1.071 nan 8.190 nan 0.000 0.441 17 A N 1.186 124.019 122.820 0.022 0.000 2.573 17 A HA 0.783 5.103 4.320 -0.000 0.000 0.299 17 A C -0.938 176.673 177.584 0.045 0.000 1.060 17 A CA -0.773 51.278 52.037 0.025 0.000 0.736 17 A CB 1.122 20.128 19.000 0.011 0.000 1.280 17 A HN 0.340 nan 8.150 nan 0.000 0.401 18 R N 0.555 121.085 120.500 0.049 0.000 2.604 18 R HA 0.829 5.169 4.340 -0.000 0.000 0.281 18 R C -0.318 176.028 176.300 0.077 0.000 1.020 18 R CA -0.123 56.019 56.100 0.070 0.000 0.899 18 R CB 1.948 32.280 30.300 0.054 0.000 1.205 18 R HN 1.136 nan 8.270 nan 0.000 0.450 19 S N 0.921 116.692 115.700 0.119 0.000 2.751 19 S HA 0.384 4.854 4.470 -0.000 0.000 0.310 19 S C 0.759 175.418 174.600 0.099 0.000 1.128 19 S CA -1.093 57.182 58.200 0.125 0.000 0.931 19 S CB 2.287 65.609 63.200 0.204 0.000 1.177 19 S HN 0.830 nan 8.310 nan 0.000 0.530 20 R N -0.460 120.087 120.500 0.078 0.000 2.083 20 R HA 0.046 4.386 4.340 -0.000 0.000 0.237 20 R C 1.371 177.664 176.300 -0.012 0.000 1.137 20 R CA 1.992 58.111 56.100 0.031 0.000 0.951 20 R CB -0.658 29.656 30.300 0.023 0.000 0.851 20 R HN 0.773 nan 8.270 nan 0.000 0.434 21 L N -0.913 120.281 121.223 -0.048 0.000 2.693 21 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 21 L C -0.440 176.159 176.870 -0.451 0.000 1.127 21 L CA -0.408 54.265 54.840 -0.278 0.000 0.914 21 L CB 0.443 42.235 42.059 -0.445 0.000 1.193 21 L HN -0.032 nan 8.230 nan 0.000 0.502 22 F N -0.418 119.548 119.950 0.026 0.000 2.556 22 F HA 0.471 4.998 4.527 -0.000 0.000 0.314 22 F C 0.299 176.118 175.800 0.033 0.000 1.106 22 F CA -0.826 57.197 58.000 0.040 0.000 0.911 22 F CB 2.163 41.189 39.000 0.043 0.000 1.190 22 F HN -0.365 nan 8.300 nan 0.000 0.448 23 T N 2.817 117.504 114.554 0.221 0.000 2.930 23 T HA 0.496 4.846 4.350 -0.000 0.000 0.313 23 T C -1.615 173.159 174.700 0.123 0.000 1.019 23 T CA -0.604 61.576 62.100 0.133 0.000 1.004 23 T CB 0.647 69.563 68.868 0.081 0.000 0.987 23 T HN 0.612 nan 8.240 nan 0.000 0.456 24 V N 4.549 124.521 119.914 0.095 0.000 2.465 24 V HA 0.634 4.754 4.120 -0.000 0.000 0.279 24 V C -0.284 175.835 176.094 0.043 0.000 1.045 24 V CA -0.240 62.096 62.300 0.060 0.000 0.938 24 V CB 1.088 32.926 31.823 0.025 0.000 0.986 24 V HN 0.973 nan 8.190 nan 0.000 0.467 25 E N 3.916 124.140 120.200 0.040 0.000 2.195 25 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 25 E C -1.008 175.616 176.600 0.040 0.000 0.923 25 E CA -0.510 55.911 56.400 0.036 0.000 0.790 25 E CB 2.018 31.739 29.700 0.035 0.000 1.155 25 E HN 0.693 nan 8.360 nan 0.000 0.402 26 S N 1.692 117.414 115.700 0.037 0.000 2.442 26 S HA 0.406 4.876 4.470 -0.000 0.000 0.297 26 S C -0.883 173.742 174.600 0.042 0.000 1.131 26 S CA -0.636 57.592 58.200 0.047 0.000 1.092 26 S CB 0.616 63.838 63.200 0.036 0.000 0.998 26 S HN 0.261 nan 8.310 nan 0.000 0.478 27 V N 4.963 124.911 119.914 0.057 0.000 2.444 27 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 27 V C -0.852 175.239 176.094 -0.005 0.000 1.022 27 V CA -1.030 61.281 62.300 0.018 0.000 0.850 27 V CB 1.805 33.635 31.823 0.012 0.000 0.992 27 V HN 0.757 nan 8.190 nan 0.000 0.426 28 D N 5.134 125.515 120.400 -0.031 0.000 2.325 28 D HA 0.554 5.194 4.640 -0.000 0.000 0.251 28 D C -0.354 175.875 176.300 -0.119 0.000 1.196 28 D CA 0.294 54.266 54.000 -0.047 0.000 0.866 28 D CB 1.308 42.088 40.800 -0.033 0.000 1.101 28 D HN 0.345 nan 8.370 nan 0.000 0.476 29 L N 1.584 122.704 121.223 -0.172 0.000 2.333 29 L HA 0.477 4.816 4.340 -0.000 0.000 0.269 29 L C 0.230 176.944 176.870 -0.260 0.000 1.010 29 L CA -0.816 53.826 54.840 -0.331 0.000 0.818 29 L CB 2.182 43.852 42.059 -0.648 0.000 1.306 29 L HN 0.228 nan 8.230 nan 0.000 0.430 30 E N 1.830 121.834 120.200 -0.326 0.000 2.235 30 E HA 0.385 4.735 4.350 -0.000 0.000 0.252 30 E C -1.250 175.188 176.600 -0.270 0.000 0.886 30 E CA -0.591 55.706 56.400 -0.173 0.000 0.767 30 E CB 0.960 30.605 29.700 -0.091 0.000 1.205 30 E HN 0.271 nan 8.360 nan 0.000 0.421 31 F N 1.449 121.354 119.950 -0.074 0.000 2.435 31 F HA 0.007 4.534 4.527 -0.000 0.000 0.316 31 F C 2.164 177.938 175.800 -0.043 0.000 1.220 31 F CA 0.470 58.431 58.000 -0.064 0.000 1.241 31 F CB 0.901 39.866 39.000 -0.059 0.000 1.234 31 F HN 0.586 nan 8.300 nan 0.000 0.569 32 S N 0.166 115.946 115.700 0.132 0.000 2.474 32 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 32 S C 1.156 175.795 174.600 0.066 0.000 0.997 32 S CA 1.118 59.356 58.200 0.064 0.000 0.949 32 S CB -0.787 62.441 63.200 0.047 0.000 0.766 32 S HN 0.745 nan 8.310 nan 0.000 0.517 33 N N 0.922 119.678 118.700 0.093 0.000 2.322 33 N HA 0.267 5.007 4.740 -0.000 0.000 0.194 33 N C 1.260 176.802 175.510 0.054 0.000 1.126 33 N CA 0.600 53.684 53.050 0.057 0.000 0.845 33 N CB -0.394 38.116 38.487 0.039 0.000 0.976 33 N HN 0.580 nan 8.380 nan 0.000 0.475 34 G N -0.873 107.970 108.800 0.070 0.000 2.217 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 34 G C -0.149 174.797 174.900 0.077 0.000 0.990 34 G CA 0.213 45.347 45.100 0.056 0.000 0.627 34 G HN 0.320 nan 8.290 nan 0.000 0.522 35 V N 2.407 122.387 119.914 0.109 0.000 2.673 35 V HA 0.352 4.472 4.120 -0.000 0.000 0.303 35 V C 1.011 177.228 176.094 0.206 0.000 1.046 35 V CA 0.307 62.675 62.300 0.113 0.000 1.126 35 V CB 0.931 32.778 31.823 0.039 0.000 0.934 35 V HN 0.412 nan 8.190 nan 0.000 0.487 36 R N 5.017 125.600 120.500 0.138 0.000 2.514 36 R HA 0.731 5.071 4.340 -0.000 0.000 0.301 36 R C -0.728 175.658 176.300 0.143 0.000 0.962 36 R CA -0.933 55.243 56.100 0.127 0.000 0.882 36 R CB 2.026 32.361 30.300 0.058 0.000 1.143 36 R HN 0.552 nan 8.270 nan 0.000 0.452 37 R N 1.118 121.712 120.500 0.157 0.000 2.774 37 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 37 R C -1.202 175.170 176.300 0.121 0.000 1.000 37 R CA -1.027 55.181 56.100 0.179 0.000 0.906 37 R CB 2.241 32.727 30.300 0.310 0.000 1.227 37 R HN 0.313 nan 8.270 nan 0.000 0.468 38 V N 3.514 123.540 119.914 0.187 0.000 2.293 38 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 38 V C -0.816 175.472 176.094 0.323 0.000 1.021 38 V CA -0.692 61.707 62.300 0.166 0.000 0.815 38 V CB 0.597 32.483 31.823 0.105 0.000 1.025 38 V HN 0.453 nan 8.190 nan 0.000 0.448 39 Y N 2.227 122.561 120.300 0.056 0.000 2.432 39 Y HA 0.578 5.128 4.550 -0.000 0.000 0.322 39 Y C 0.670 176.600 175.900 0.050 0.000 1.246 39 Y CA -1.777 56.363 58.100 0.065 0.000 1.268 39 Y CB 1.303 39.803 38.460 0.066 0.000 1.276 39 Y HN 0.543 nan 8.280 nan 0.000 0.499 40 E N 2.028 122.346 120.200 0.197 0.000 2.222 40 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 40 E C -0.816 175.860 176.600 0.127 0.000 0.884 40 E CA -0.936 55.529 56.400 0.109 0.000 0.764 40 E CB 2.629 32.347 29.700 0.031 0.000 1.169 40 E HN 0.620 nan 8.360 nan 0.000 0.413 41 R N 1.487 122.030 120.500 0.072 0.000 2.795 41 R HA 0.558 4.898 4.340 -0.000 0.000 0.268 41 R C -1.137 175.165 176.300 0.005 0.000 1.041 41 R CA -1.039 55.083 56.100 0.036 0.000 0.927 41 R CB 0.787 31.110 30.300 0.038 0.000 1.235 41 R HN 0.283 nan 8.270 nan 0.000 0.463 42 M N 1.986 121.573 119.600 -0.022 0.000 2.180 42 M HA 0.303 4.783 4.480 -0.000 0.000 0.358 42 M C 0.116 176.473 176.300 0.095 0.000 1.233 42 M CA -0.706 54.648 55.300 0.091 0.000 1.114 42 M CB 1.001 33.737 32.600 0.227 0.000 1.594 42 M HN 0.590 nan 8.290 nan 0.000 0.467 43 R N 5.301 125.857 120.500 0.094 0.000 2.494 43 R HA 0.023 4.363 4.340 -0.000 0.000 0.291 43 R C -2.235 174.108 176.300 0.071 0.000 0.953 43 R CA -0.767 55.374 56.100 0.068 0.000 1.098 43 R CB -0.156 30.179 30.300 0.058 0.000 0.911 43 R HN 0.389 nan 8.270 nan 0.000 0.407 44 P HA -0.022 nan 4.420 nan 0.000 0.265 44 P C -0.774 176.553 177.300 0.045 0.000 1.193 44 P CA 0.211 63.342 63.100 0.052 0.000 0.765 44 P CB 1.146 32.866 31.700 0.034 0.000 0.823 45 T N 1.263 115.846 114.554 0.048 0.000 2.906 45 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 45 T C 0.576 175.290 174.700 0.023 0.000 1.075 45 T CA -0.580 61.539 62.100 0.032 0.000 1.005 45 T CB 0.811 69.697 68.868 0.031 0.000 1.136 45 T HN 0.145 nan 8.240 nan 0.000 0.498 46 N N 0.389 119.095 118.700 0.010 0.000 2.205 46 N HA 0.240 4.980 4.740 -0.000 0.000 0.201 46 N C 0.200 175.706 175.510 -0.006 0.000 1.128 46 N CA -0.270 52.781 53.050 0.003 0.000 0.867 46 N CB 0.354 38.840 38.487 -0.002 0.000 0.996 46 N HN 0.339 nan 8.380 nan 0.000 0.503 47 R N 1.711 122.207 120.500 -0.006 0.000 2.491 47 R HA 0.137 4.477 4.340 -0.000 0.000 0.283 47 R C -0.490 175.800 176.300 -0.018 0.000 1.072 47 R CA 0.456 56.545 56.100 -0.017 0.000 1.048 47 R CB 0.265 30.554 30.300 -0.020 0.000 0.983 47 R HN 0.153 nan 8.270 nan 0.000 0.450 48 E N 1.764 121.946 120.200 -0.030 0.000 2.281 48 E HA 0.617 4.967 4.350 -0.000 0.000 0.262 48 E C -1.045 175.531 176.600 -0.040 0.000 0.933 48 E CA -1.283 55.097 56.400 -0.033 0.000 0.809 48 E CB 1.933 31.605 29.700 -0.047 0.000 1.242 48 E HN 0.680 nan 8.360 nan 0.000 0.418 49 A N 1.002 123.801 122.820 -0.035 0.000 2.322 49 A HA 0.721 5.041 4.320 -0.000 0.000 0.327 49 A C -1.083 176.478 177.584 -0.039 0.000 1.134 49 A CA -0.635 51.381 52.037 -0.036 0.000 0.831 49 A CB 1.711 20.693 19.000 -0.030 0.000 1.288 49 A HN 0.312 nan 8.150 nan 0.000 0.472 50 V N 1.708 121.601 119.914 -0.035 0.000 2.876 50 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 50 V C -0.944 175.141 176.094 -0.015 0.000 1.085 50 V CA -0.732 61.546 62.300 -0.036 0.000 0.945 50 V CB 1.857 33.646 31.823 -0.056 0.000 1.017 50 V HN 1.085 nan 8.190 nan 0.000 0.428 51 M N 5.884 125.476 119.600 -0.012 0.000 2.327 51 M HA 0.745 5.225 4.480 -0.000 0.000 0.298 51 M C -1.969 174.311 176.300 -0.033 0.000 1.065 51 M CA -0.533 54.769 55.300 0.003 0.000 0.916 51 M CB 1.939 34.553 32.600 0.024 0.000 1.630 51 M HN 0.357 nan 8.290 nan 0.000 0.442 52 I N 3.224 123.791 120.570 -0.007 0.000 2.404 52 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 52 I C -0.539 175.535 176.117 -0.073 0.000 0.992 52 I CA -0.763 60.514 61.300 -0.039 0.000 1.149 52 I CB 2.091 40.097 38.000 0.010 0.000 1.315 52 I HN 0.561 nan 8.210 nan 0.000 0.446 53 V N 7.571 127.367 119.914 -0.196 0.000 2.266 53 V HA 0.366 4.486 4.120 -0.000 0.000 0.271 53 V C -2.340 173.703 176.094 -0.085 0.000 1.032 53 V CA -1.503 60.628 62.300 -0.281 0.000 0.806 53 V CB 0.694 32.172 31.823 -0.577 0.000 1.052 53 V HN 0.566 nan 8.190 nan 0.000 0.449 54 P HA 0.465 nan 4.420 nan 0.000 0.280 54 P C -0.597 176.745 177.300 0.071 0.000 1.244 54 P CA -0.097 63.028 63.100 0.041 0.000 0.784 54 P CB 1.117 32.858 31.700 0.069 0.000 0.913 55 I N 3.100 123.700 120.570 0.050 0.000 2.447 55 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 55 I C -0.658 175.484 176.117 0.041 0.000 1.023 55 I CA -0.937 60.413 61.300 0.083 0.000 1.083 55 I CB 2.101 40.170 38.000 0.115 0.000 1.245 55 I HN -0.016 nan 8.210 nan 0.000 0.434 56 V N 4.059 124.003 119.914 0.051 0.000 2.760 56 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 56 V C -0.502 175.641 176.094 0.082 0.000 1.077 56 V CA -0.828 61.475 62.300 0.006 0.000 0.910 56 V CB 1.914 33.685 31.823 -0.086 0.000 1.008 56 V HN 0.787 nan 8.190 nan 0.000 0.424 57 D N 3.151 123.591 120.400 0.067 0.000 2.720 57 D HA -0.193 4.447 4.640 -0.000 0.000 0.229 57 D C 0.488 176.930 176.300 0.237 0.000 1.198 57 D CA 1.433 55.501 54.000 0.113 0.000 0.639 57 D CB -0.677 40.167 40.800 0.073 0.000 1.003 57 D HN 0.929 nan 8.370 nan 0.000 0.411 58 D N -1.474 119.017 120.400 0.152 0.000 3.012 58 D HA -0.234 4.406 4.640 -0.000 0.000 0.222 58 D C -0.103 176.207 176.300 0.016 0.000 1.167 58 D CA 1.196 55.248 54.000 0.087 0.000 0.854 58 D CB -1.259 39.565 40.800 0.041 0.000 1.107 58 D HN 0.619 nan 8.370 nan 0.000 0.421 59 H N -1.287 117.828 119.070 0.075 0.000 2.768 59 H HA 0.538 5.094 4.556 -0.000 0.000 0.371 59 H C -0.107 175.302 175.328 0.136 0.000 1.151 59 H CA -0.788 55.327 56.048 0.112 0.000 1.165 59 H CB 1.090 30.909 29.762 0.095 0.000 1.722 59 H HN -0.151 nan 8.280 nan 0.000 0.543 60 L N 2.358 123.760 121.223 0.299 0.000 2.395 60 L HA 0.257 4.597 4.340 -0.000 0.000 0.269 60 L C -0.450 176.596 176.870 0.294 0.000 1.133 60 L CA -0.303 54.708 54.840 0.285 0.000 0.812 60 L CB 0.285 42.534 42.059 0.317 0.000 1.125 60 L HN 0.510 nan 8.230 nan 0.000 0.452 61 I N 4.465 125.191 120.570 0.259 0.000 2.330 61 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 61 I C -0.326 175.938 176.117 0.244 0.000 1.001 61 I CA -0.278 61.161 61.300 0.232 0.000 1.193 61 I CB 1.059 39.181 38.000 0.204 0.000 1.345 61 I HN 0.188 nan 8.210 nan 0.000 0.461 62 L N 6.979 128.317 121.223 0.193 0.000 2.313 62 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 62 L C -0.077 176.856 176.870 0.105 0.000 1.010 62 L CA -0.896 54.012 54.840 0.112 0.000 0.814 62 L CB 1.595 43.666 42.059 0.020 0.000 1.304 62 L HN 0.497 nan 8.230 nan 0.000 0.441 63 I N -1.684 118.928 120.570 0.071 0.000 2.828 63 I HA 0.662 4.832 4.170 -0.000 0.000 0.302 63 I C -0.614 175.543 176.117 0.067 0.000 1.101 63 I CA -0.982 60.364 61.300 0.076 0.000 1.031 63 I CB 2.219 40.269 38.000 0.084 0.000 1.231 63 I HN 0.390 nan 8.210 nan 0.000 0.427 64 R N 2.642 123.190 120.500 0.080 0.000 2.294 64 R HA 0.564 4.904 4.340 -0.000 0.000 0.319 64 R C -0.957 175.462 176.300 0.200 0.000 0.984 64 R CA -0.579 55.590 56.100 0.116 0.000 0.861 64 R CB 1.805 32.134 30.300 0.048 0.000 1.104 64 R HN 0.723 nan 8.270 nan 0.000 0.451 65 E N 2.444 122.803 120.200 0.265 0.000 2.331 65 E HA 0.118 4.468 4.350 -0.000 0.000 0.275 65 E C -1.635 175.089 176.600 0.207 0.000 0.895 65 E CA -0.816 55.740 56.400 0.260 0.000 0.753 65 E CB 1.589 31.360 29.700 0.119 0.000 1.216 65 E HN 0.493 nan 8.360 nan 0.000 0.434 66 Y N 2.637 122.906 120.300 -0.051 0.000 2.425 66 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 66 Y C -0.754 175.016 175.900 -0.217 0.000 1.157 66 Y CA 0.063 57.897 58.100 -0.445 0.000 1.372 66 Y CB 0.978 39.099 38.460 -0.566 0.000 1.253 66 Y HN 0.500 nan 8.280 nan 0.000 0.536 67 A N 6.507 128.776 122.820 -0.918 0.000 2.310 67 A HA 0.399 4.719 4.320 -0.000 0.000 0.304 67 A C 0.075 177.127 177.584 -0.886 0.000 1.231 67 A CA -0.567 51.094 52.037 -0.627 0.000 0.799 67 A CB 1.046 19.822 19.000 -0.374 0.000 1.162 67 A HN 0.869 nan 8.150 nan 0.000 0.486 68 V N 3.473 123.085 119.914 -0.503 0.000 2.759 68 V HA -0.070 4.050 4.120 -0.000 0.000 0.256 68 V C 2.076 178.068 176.094 -0.171 0.000 1.080 68 V CA 2.884 65.037 62.300 -0.245 0.000 1.101 68 V CB -0.454 31.408 31.823 0.065 0.000 0.698 68 V HN 1.007 nan 8.190 nan 0.000 0.477 69 G N -0.163 108.539 108.800 -0.163 0.000 2.418 69 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 69 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 69 G C 1.501 176.329 174.900 -0.120 0.000 1.158 69 G CA 1.576 46.611 45.100 -0.108 0.000 0.771 69 G HN 0.635 nan 8.290 nan 0.000 0.545 70 T N -2.402 112.048 114.554 -0.174 0.000 3.054 70 T HA 0.305 4.655 4.350 -0.000 0.000 0.255 70 T C 0.589 175.195 174.700 -0.157 0.000 1.035 70 T CA 0.558 62.574 62.100 -0.140 0.000 0.941 70 T CB 0.163 68.953 68.868 -0.131 0.000 1.026 70 T HN 0.414 nan 8.240 nan 0.000 0.533 71 E N 1.270 121.319 120.200 -0.252 0.000 2.252 71 E HA -0.169 4.181 4.350 -0.000 0.000 0.218 71 E C -0.176 176.325 176.600 -0.165 0.000 1.253 71 E CA 0.448 56.730 56.400 -0.196 0.000 0.705 71 E CB -1.787 27.921 29.700 0.014 0.000 1.172 71 E HN 0.864 nan 8.360 nan 0.000 0.369 72 S N -1.353 114.107 115.700 -0.401 0.000 2.656 72 S HA 0.611 5.081 4.470 -0.000 0.000 0.273 72 S C -0.939 173.469 174.600 -0.320 0.000 1.168 72 S CA -1.030 57.059 58.200 -0.185 0.000 0.817 72 S CB 0.993 64.154 63.200 -0.064 0.000 1.146 72 S HN 0.185 nan 8.310 nan 0.000 0.475 73 Y N 1.367 121.672 120.300 0.009 0.000 2.341 73 Y HA 0.428 4.978 4.550 -0.000 0.000 0.340 73 Y C 0.948 176.839 175.900 -0.015 0.000 0.997 73 Y CA -0.240 57.877 58.100 0.028 0.000 1.149 73 Y CB 0.964 39.474 38.460 0.083 0.000 1.171 73 Y HN 0.639 nan 8.280 nan 0.000 0.494 74 E N 2.596 122.847 120.200 0.085 0.000 2.349 74 E HA 0.323 4.673 4.350 -0.000 0.000 0.262 74 E C -1.350 175.288 176.600 0.064 0.000 1.088 74 E CA -0.875 55.539 56.400 0.023 0.000 0.899 74 E CB 1.375 31.047 29.700 -0.047 0.000 1.044 74 E HN 0.336 nan 8.360 nan 0.000 0.420 75 L N 0.941 122.179 121.223 0.026 0.000 2.349 75 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 75 L C -0.309 176.550 176.870 -0.018 0.000 0.996 75 L CA 0.241 55.102 54.840 0.036 0.000 0.825 75 L CB 1.251 43.347 42.059 0.061 0.000 1.243 75 L HN 0.622 nan 8.230 nan 0.000 0.412 76 G N 2.958 111.702 108.800 -0.093 0.000 2.335 76 G HA2 0.224 4.184 3.960 -0.000 0.000 0.291 76 G HA3 0.224 4.184 3.960 -0.000 0.000 0.291 76 G C -1.495 173.217 174.900 -0.313 0.000 1.261 76 G CA -0.806 44.109 45.100 -0.309 0.000 0.871 76 G HN 0.369 nan 8.290 nan 0.000 0.491 77 F N 1.335 121.310 119.950 0.041 0.000 2.384 77 F HA 0.555 5.082 4.527 -0.000 0.000 0.338 77 F C 1.342 177.153 175.800 0.018 0.000 1.103 77 F CA -0.165 57.858 58.000 0.039 0.000 1.157 77 F CB 1.882 40.898 39.000 0.027 0.000 1.167 77 F HN 0.363 nan 8.300 nan 0.000 0.529 78 S N 2.934 118.775 115.700 0.235 0.000 2.546 78 S HA 0.205 4.675 4.470 -0.000 0.000 0.290 78 S C -0.511 174.152 174.600 0.105 0.000 1.290 78 S CA -0.284 57.995 58.200 0.132 0.000 1.069 78 S CB -0.019 63.253 63.200 0.120 0.000 0.846 78 S HN 0.637 nan 8.310 nan 0.000 0.495 79 K N 2.337 122.774 120.400 0.062 0.000 2.426 79 K HA 0.767 5.087 4.320 -0.000 0.000 0.251 79 K C -0.063 176.545 176.600 0.014 0.000 0.941 79 K CA -0.816 55.492 56.287 0.034 0.000 0.808 79 K CB 2.292 34.804 32.500 0.020 0.000 1.265 79 K HN 0.780 nan 8.250 nan 0.000 0.432 80 G N 0.970 109.770 108.800 0.000 0.000 2.550 80 G HA2 0.435 4.395 3.960 -0.000 0.000 0.293 80 G HA3 0.435 4.395 3.960 -0.000 0.000 0.293 80 G C -1.754 173.133 174.900 -0.021 0.000 1.402 80 G CA -0.879 44.215 45.100 -0.009 0.000 0.784 80 G HN 0.329 nan 8.290 nan 0.000 0.482 81 L N 0.496 121.704 121.223 -0.025 0.000 2.325 81 L HA 0.507 4.847 4.340 -0.000 0.000 0.279 81 L C 0.044 176.894 176.870 -0.034 0.000 1.054 81 L CA -0.799 54.022 54.840 -0.032 0.000 0.804 81 L CB 1.655 43.693 42.059 -0.034 0.000 1.200 81 L HN 0.321 nan 8.230 nan 0.000 0.436 82 I N 2.512 123.057 120.570 -0.042 0.000 2.396 82 I HA 0.047 4.217 4.170 -0.000 0.000 0.289 82 I C -0.142 175.952 176.117 -0.038 0.000 1.056 82 I CA -0.387 60.884 61.300 -0.048 0.000 1.365 82 I CB 0.697 38.655 38.000 -0.070 0.000 1.407 82 I HN 0.470 nan 8.210 nan 0.000 0.509 83 D N 8.763 129.145 120.400 -0.030 0.000 2.382 83 D HA 0.179 4.819 4.640 -0.000 0.000 0.245 83 D C -2.215 174.070 176.300 -0.025 0.000 1.120 83 D CA -1.299 52.686 54.000 -0.024 0.000 0.890 83 D CB 0.524 41.314 40.800 -0.016 0.000 1.201 83 D HN 0.190 nan 8.370 nan 0.000 0.433 84 P HA 0.057 nan 4.420 nan 0.000 0.261 84 P C 0.920 178.209 177.300 -0.018 0.000 1.173 84 P CA 0.779 63.867 63.100 -0.021 0.000 0.760 84 P CB 0.492 32.182 31.700 -0.016 0.000 0.783 85 G N 1.864 110.652 108.800 -0.020 0.000 2.225 85 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 85 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 85 G C 0.121 175.011 174.900 -0.017 0.000 0.988 85 G CA -0.264 44.827 45.100 -0.016 0.000 0.625 85 G HN 0.551 nan 8.290 nan 0.000 0.527 86 E N 1.302 121.488 120.200 -0.024 0.000 2.301 86 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 86 E C 0.937 177.511 176.600 -0.044 0.000 1.030 86 E CA 0.212 56.598 56.400 -0.023 0.000 0.852 86 E CB 1.006 30.690 29.700 -0.026 0.000 1.060 86 E HN 0.492 nan 8.360 nan 0.000 0.401 87 S N 0.749 116.430 115.700 -0.032 0.000 2.655 87 S HA 0.065 4.535 4.470 -0.000 0.000 0.265 87 S C 1.420 175.931 174.600 -0.148 0.000 1.240 87 S CA -0.386 57.771 58.200 -0.072 0.000 0.986 87 S CB 1.016 64.226 63.200 0.017 0.000 0.985 87 S HN 0.398 nan 8.310 nan 0.000 0.562 88 V N -1.425 118.288 119.914 -0.334 0.000 2.427 88 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 88 V C 1.980 177.883 176.094 -0.317 0.000 1.051 88 V CA 1.273 63.318 62.300 -0.425 0.000 1.048 88 V CB -1.876 29.488 31.823 -0.764 0.000 0.666 88 V HN 0.848 nan 8.190 nan 0.000 0.456 89 Y N 1.674 121.919 120.300 -0.092 0.000 2.145 89 Y HA -0.085 4.465 4.550 -0.000 0.000 0.286 89 Y C 2.716 178.603 175.900 -0.023 0.000 1.145 89 Y CA 1.791 59.867 58.100 -0.040 0.000 1.148 89 Y CB -0.759 37.688 38.460 -0.021 0.000 0.981 89 Y HN 0.291 nan 8.280 nan 0.000 0.507 90 E N -0.114 120.156 120.200 0.117 0.000 2.077 90 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 90 E C 2.423 179.042 176.600 0.031 0.000 0.989 90 E CA 0.986 57.427 56.400 0.069 0.000 0.800 90 E CB -0.304 29.425 29.700 0.048 0.000 0.746 90 E HN 0.448 nan 8.360 nan 0.000 0.452 91 A N 1.448 124.263 122.820 -0.008 0.000 1.902 91 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 91 A C 2.393 179.972 177.584 -0.008 0.000 1.181 91 A CA 1.640 53.665 52.037 -0.020 0.000 0.623 91 A CB -0.672 18.297 19.000 -0.053 0.000 0.818 91 A HN 0.292 nan 8.150 nan 0.000 0.443 92 A N 0.086 122.900 122.820 -0.010 0.000 1.902 92 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 92 A C 2.006 179.606 177.584 0.028 0.000 1.181 92 A CA 2.140 54.180 52.037 0.005 0.000 0.623 92 A CB -0.702 18.302 19.000 0.007 0.000 0.818 92 A HN 0.565 nan 8.150 nan 0.000 0.443 93 N N -0.392 118.336 118.700 0.047 0.000 2.106 93 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 93 N C 1.904 177.436 175.510 0.036 0.000 1.029 93 N CA 1.660 54.739 53.050 0.048 0.000 0.848 93 N CB -0.360 38.175 38.487 0.079 0.000 1.007 93 N HN 0.535 nan 8.380 nan 0.000 0.423 94 R N 0.609 121.129 120.500 0.034 0.000 2.073 94 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 94 R C 1.543 177.855 176.300 0.020 0.000 1.134 94 R CA 1.333 57.449 56.100 0.027 0.000 0.952 94 R CB -0.120 30.193 30.300 0.022 0.000 0.850 94 R HN 0.242 nan 8.270 nan 0.000 0.433 95 E N 0.874 121.084 120.200 0.017 0.000 2.110 95 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 95 E C 2.091 178.707 176.600 0.027 0.000 0.988 95 E CA 0.841 57.252 56.400 0.018 0.000 0.804 95 E CB -0.236 29.474 29.700 0.016 0.000 0.745 95 E HN 0.425 nan 8.360 nan 0.000 0.458 96 L N 0.728 121.970 121.223 0.031 0.000 1.989 96 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 96 L C 2.410 179.302 176.870 0.035 0.000 1.071 96 L CA 1.574 56.442 54.840 0.046 0.000 0.749 96 L CB -0.176 41.908 42.059 0.042 0.000 0.890 96 L HN 0.071 nan 8.230 nan 0.000 0.431 97 K N -0.061 120.348 120.400 0.015 0.000 2.032 97 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 97 K C 1.915 178.512 176.600 -0.006 0.000 1.048 97 K CA 1.742 58.029 56.287 -0.001 0.000 0.927 97 K CB -0.048 32.459 32.500 0.011 0.000 0.712 97 K HN 0.382 nan 8.250 nan 0.000 0.441 98 E N -0.041 120.162 120.200 0.005 0.000 2.106 98 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 98 E C 1.816 178.418 176.600 0.003 0.000 0.984 98 E CA 1.086 57.489 56.400 0.003 0.000 0.806 98 E CB 0.092 29.797 29.700 0.009 0.000 0.750 98 E HN 0.370 nan 8.360 nan 0.000 0.458 99 E N -0.044 120.165 120.200 0.015 0.000 2.166 99 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 99 E C 1.651 178.263 176.600 0.019 0.000 0.967 99 E CA 0.523 56.938 56.400 0.024 0.000 0.840 99 E CB 0.602 30.328 29.700 0.044 0.000 0.795 99 E HN 0.015 nan 8.360 nan 0.000 0.470 100 V N -0.272 119.654 119.914 0.020 0.000 3.556 100 V HA 0.180 4.300 4.120 -0.000 0.000 0.287 100 V C 0.837 176.842 176.094 -0.148 0.000 1.422 100 V CA 0.786 63.090 62.300 0.007 0.000 1.038 100 V CB 0.923 32.827 31.823 0.135 0.000 0.850 100 V HN 0.462 nan 8.190 nan 0.000 0.437 101 G N 0.746 109.461 108.800 -0.143 0.000 2.160 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 101 G C -0.291 174.372 174.900 -0.394 0.000 1.022 101 G CA 0.397 45.341 45.100 -0.260 0.000 0.741 101 G HN 0.366 nan 8.290 nan 0.000 0.508 102 F N -0.685 119.214 119.950 -0.085 0.000 2.599 102 F HA 0.731 5.258 4.527 -0.000 0.000 0.311 102 F C 0.705 176.322 175.800 -0.306 0.000 1.076 102 F CA -0.359 57.529 58.000 -0.185 0.000 0.937 102 F CB 1.813 40.722 39.000 -0.151 0.000 1.282 102 F HN 0.266 nan 8.300 nan 0.000 0.460 103 G N 0.050 108.564 108.800 -0.476 0.000 2.597 103 G HA2 0.790 4.750 3.960 -0.000 0.000 0.317 103 G HA3 0.790 4.750 3.960 -0.000 0.000 0.317 103 G C -1.818 172.656 174.900 -0.710 0.000 1.230 103 G CA -0.842 43.838 45.100 -0.699 0.000 0.996 103 G HN 0.872 nan 8.290 nan 0.000 0.490 104 A N -0.184 122.486 122.820 -0.250 0.000 2.422 104 A HA 0.611 4.931 4.320 -0.000 0.000 0.302 104 A C 0.322 178.020 177.584 0.190 0.000 1.041 104 A CA -0.783 51.236 52.037 -0.031 0.000 0.708 104 A CB 1.473 20.464 19.000 -0.014 0.000 1.257 104 A HN 0.456 nan 8.150 nan 0.000 0.414 105 N N 0.410 119.245 118.700 0.225 0.000 2.424 105 N HA 0.006 4.745 4.740 -0.000 0.000 0.178 105 N C -0.798 174.765 175.510 0.089 0.000 1.060 105 N CA 0.800 53.957 53.050 0.178 0.000 0.901 105 N CB 0.497 39.069 38.487 0.141 0.000 0.979 105 N HN 0.736 nan 8.380 nan 0.000 0.451 106 D N 0.558 121.004 120.400 0.076 0.000 2.440 106 D HA 0.322 4.962 4.640 -0.000 0.000 0.252 106 D C -1.148 175.186 176.300 0.057 0.000 1.180 106 D CA -0.284 53.750 54.000 0.056 0.000 0.894 106 D CB 0.522 41.365 40.800 0.072 0.000 1.111 106 D HN -0.100 nan 8.370 nan 0.000 0.544 107 L N 2.684 123.937 121.223 0.050 0.000 2.305 107 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 107 L C 0.248 177.222 176.870 0.173 0.000 1.013 107 L CA -0.654 54.254 54.840 0.112 0.000 0.819 107 L CB 2.078 44.269 42.059 0.220 0.000 1.227 107 L HN 0.311 nan 8.230 nan 0.000 0.417 108 T N 2.605 117.223 114.554 0.107 0.000 2.812 108 T HA 0.403 4.753 4.350 -0.000 0.000 0.282 108 T C -0.841 173.895 174.700 0.060 0.000 0.990 108 T CA -0.447 61.721 62.100 0.113 0.000 0.960 108 T CB 0.688 69.546 68.868 -0.017 0.000 0.948 108 T HN 0.335 nan 8.240 nan 0.000 0.438 109 F N 6.289 126.264 119.950 0.041 0.000 2.438 109 F HA 0.401 4.928 4.527 -0.000 0.000 0.360 109 F C 0.237 175.956 175.800 -0.135 0.000 1.118 109 F CA -0.938 56.982 58.000 -0.132 0.000 1.164 109 F CB 0.653 39.510 39.000 -0.238 0.000 1.131 109 F HN 0.545 nan 8.300 nan 0.000 0.527 110 L N 4.629 125.524 121.223 -0.547 0.000 2.253 110 L HA 0.333 4.673 4.340 -0.000 0.000 0.205 110 L C -0.210 176.286 176.870 -0.624 0.000 1.078 110 L CA 1.075 55.583 54.840 -0.552 0.000 0.805 110 L CB -0.429 41.381 42.059 -0.414 0.000 0.963 110 L HN 0.634 nan 8.230 nan 0.000 0.459 111 K N -1.297 118.695 120.400 -0.680 0.000 2.610 111 K HA 0.302 4.622 4.320 -0.000 0.000 0.278 111 K C -1.429 175.080 176.600 -0.152 0.000 0.964 111 K CA -0.553 55.477 56.287 -0.428 0.000 0.859 111 K CB 1.165 33.546 32.500 -0.199 0.000 1.434 111 K HN -0.212 nan 8.250 nan 0.000 0.410 112 K N 3.338 123.729 120.400 -0.015 0.000 2.376 112 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 112 K C -1.449 175.180 176.600 0.049 0.000 0.939 112 K CA -0.763 55.599 56.287 0.125 0.000 0.809 112 K CB 0.885 33.516 32.500 0.220 0.000 1.121 112 K HN 0.365 nan 8.250 nan 0.000 0.425 113 L N 1.859 123.107 121.223 0.042 0.000 2.370 113 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 113 L C -0.163 176.726 176.870 0.031 0.000 1.002 113 L CA -0.368 54.488 54.840 0.027 0.000 0.818 113 L CB 2.007 44.077 42.059 0.017 0.000 1.325 113 L HN 0.616 nan 8.230 nan 0.000 0.418 114 S N 1.800 117.519 115.700 0.033 0.000 2.693 114 S HA 0.762 5.232 4.470 -0.000 0.000 0.276 114 S C -0.513 174.114 174.600 0.046 0.000 1.192 114 S CA -0.472 57.754 58.200 0.044 0.000 0.994 114 S CB 1.049 64.277 63.200 0.046 0.000 1.012 114 S HN 0.455 nan 8.310 nan 0.000 0.550 115 M N 1.679 121.321 119.600 0.069 0.000 2.124 115 M HA 0.487 4.967 4.480 -0.000 0.000 0.280 115 M C -0.159 176.241 176.300 0.167 0.000 0.954 115 M CA -0.088 55.254 55.300 0.070 0.000 0.958 115 M CB 1.510 34.114 32.600 0.008 0.000 1.611 115 M HN 0.805 nan 8.290 nan 0.000 0.449 116 A N 4.045 126.964 122.820 0.165 0.000 2.203 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.279 116 A C -1.576 176.149 177.584 0.236 0.000 1.396 116 A CA 0.202 52.380 52.037 0.235 0.000 0.747 116 A CB -1.457 17.793 19.000 0.416 0.000 1.151 116 A HN 0.675 nan 8.150 nan 0.000 0.345 117 P HA -0.100 nan 4.420 nan 0.000 0.225 117 P C 1.461 178.727 177.300 -0.057 0.000 1.148 117 P CA 1.391 64.524 63.100 0.054 0.000 0.779 117 P CB -0.000 31.719 31.700 0.032 0.000 0.780 118 S N -1.260 114.327 115.700 -0.187 0.000 2.399 118 S HA -0.125 4.344 4.470 -0.000 0.000 0.231 118 S C 1.218 175.437 174.600 -0.635 0.000 1.022 118 S CA 1.269 59.199 58.200 -0.450 0.000 0.983 118 S CB -0.627 62.130 63.200 -0.738 0.000 0.803 118 S HN 0.280 nan 8.310 nan 0.000 0.480 119 Y N -1.704 118.433 120.300 -0.271 0.000 2.452 119 Y HA 0.447 4.997 4.550 -0.000 0.000 0.262 119 Y C 0.099 175.519 175.900 -0.800 0.000 1.089 119 Y CA -0.920 56.803 58.100 -0.629 0.000 1.262 119 Y CB 0.337 38.176 38.460 -1.036 0.000 1.236 119 Y HN 0.064 nan 8.280 nan 0.000 0.512 120 F N -0.645 119.401 119.950 0.160 0.000 2.598 120 F HA 0.487 5.014 4.527 -0.000 0.000 0.327 120 F C 0.977 176.817 175.800 0.067 0.000 1.057 120 F CA -0.900 57.169 58.000 0.116 0.000 0.957 120 F CB 1.678 40.747 39.000 0.115 0.000 1.278 120 F HN -0.253 nan 8.300 nan 0.000 0.484 121 S N -1.402 114.437 115.700 0.231 0.000 2.701 121 S HA 0.173 4.643 4.470 -0.000 0.000 0.242 121 S C 0.234 174.899 174.600 0.108 0.000 1.025 121 S CA -0.359 57.919 58.200 0.130 0.000 1.016 121 S CB -0.054 63.196 63.200 0.084 0.000 0.977 121 S HN 0.435 nan 8.310 nan 0.000 0.546 122 S N 2.446 118.223 115.700 0.128 0.000 2.572 122 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 122 S C -0.328 174.301 174.600 0.048 0.000 1.341 122 S CA -0.121 58.120 58.200 0.068 0.000 1.043 122 S CB 0.190 63.417 63.200 0.045 0.000 0.887 122 S HN 0.355 nan 8.310 nan 0.000 0.516 123 K N 2.382 122.798 120.400 0.025 0.000 2.208 123 K HA 0.498 4.818 4.320 -0.000 0.000 0.247 123 K C -0.690 175.915 176.600 0.009 0.000 0.953 123 K CA -0.797 55.503 56.287 0.022 0.000 0.837 123 K CB 1.603 34.115 32.500 0.019 0.000 1.131 123 K HN 0.590 nan 8.250 nan 0.000 0.431 124 M N 2.411 122.021 119.600 0.017 0.000 2.134 124 M HA 0.311 4.791 4.480 -0.000 0.000 0.310 124 M C -1.401 174.922 176.300 0.038 0.000 0.966 124 M CA -0.209 55.098 55.300 0.011 0.000 0.922 124 M CB 1.012 33.614 32.600 0.004 0.000 1.537 124 M HN 0.336 nan 8.290 nan 0.000 0.424 125 N N 6.036 124.758 118.700 0.037 0.000 2.426 125 N HA 0.445 5.185 4.740 -0.000 0.000 0.275 125 N C -1.102 174.456 175.510 0.079 0.000 1.019 125 N CA -0.169 52.951 53.050 0.117 0.000 0.941 125 N CB 1.476 39.963 38.487 -0.000 0.000 1.123 125 N HN 0.713 nan 8.380 nan 0.000 0.486 126 I N 2.234 122.858 120.570 0.090 0.000 2.321 126 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 126 I C -0.192 175.907 176.117 -0.030 0.000 0.998 126 I CA -0.742 60.541 61.300 -0.028 0.000 1.227 126 I CB 1.296 39.237 38.000 -0.099 0.000 1.368 126 I HN -0.018 nan 8.210 nan 0.000 0.466 127 V N 7.191 127.061 119.914 -0.073 0.000 2.540 127 V HA 0.373 4.493 4.120 -0.000 0.000 0.302 127 V C -0.020 175.971 176.094 -0.171 0.000 1.035 127 V CA -0.743 61.509 62.300 -0.079 0.000 0.873 127 V CB 2.333 34.141 31.823 -0.025 0.000 0.992 127 V HN 0.375 nan 8.190 nan 0.000 0.428 128 V N 3.704 123.466 119.914 -0.253 0.000 2.439 128 V HA 0.774 4.894 4.120 -0.000 0.000 0.282 128 V C 0.447 176.454 176.094 -0.146 0.000 1.039 128 V CA -0.341 61.781 62.300 -0.297 0.000 0.913 128 V CB 1.513 32.976 31.823 -0.600 0.000 0.983 128 V HN 1.000 nan 8.190 nan 0.000 0.460 129 A N 4.966 127.739 122.820 -0.078 0.000 2.318 129 A HA 0.822 5.142 4.320 -0.000 0.000 0.317 129 A C -0.508 177.076 177.584 0.000 0.000 1.159 129 A CA -0.563 51.462 52.037 -0.020 0.000 0.799 129 A CB 1.143 20.135 19.000 -0.012 0.000 1.194 129 A HN 0.836 nan 8.150 nan 0.000 0.479 130 Q N 0.404 120.219 119.800 0.024 0.000 2.544 130 Q HA 0.473 4.813 4.340 -0.000 0.000 0.291 130 Q C -1.380 174.636 176.000 0.026 0.000 1.068 130 Q CA -0.878 54.947 55.803 0.036 0.000 0.785 130 Q CB 2.098 30.893 28.738 0.095 0.000 1.481 130 Q HN 0.825 nan 8.270 nan 0.000 0.430 131 D N 0.986 121.397 120.400 0.018 0.000 2.927 131 D HA -0.162 4.478 4.640 -0.000 0.000 0.236 131 D C -1.326 174.999 176.300 0.041 0.000 1.163 131 D CA 0.543 54.563 54.000 0.034 0.000 0.801 131 D CB -0.707 40.133 40.800 0.066 0.000 0.975 131 D HN 0.372 nan 8.370 nan 0.000 0.413 132 L N 1.078 122.256 121.223 -0.076 0.000 2.439 132 L HA 0.533 4.873 4.340 -0.000 0.000 0.261 132 L C 0.541 177.402 176.870 -0.015 0.000 1.153 132 L CA -0.798 53.927 54.840 -0.190 0.000 0.808 132 L CB 0.729 42.441 42.059 -0.579 0.000 1.126 132 L HN 0.290 nan 8.230 nan 0.000 0.460 133 Y N -0.214 120.128 120.300 0.070 0.000 2.513 133 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 133 Y C -2.978 173.146 175.900 0.373 0.000 1.055 133 Y CA -3.377 54.829 58.100 0.176 0.000 1.020 133 Y CB 0.688 39.210 38.460 0.104 0.000 1.301 133 Y HN 0.283 nan 8.280 nan 0.000 0.453 134 P HA 0.222 nan 4.420 nan 0.000 0.267 134 P C -1.063 176.368 177.300 0.219 0.000 1.205 134 P CA 0.236 63.493 63.100 0.262 0.000 0.765 134 P CB 0.792 32.591 31.700 0.165 0.000 0.828 135 E N 1.517 121.756 120.200 0.065 0.000 2.879 135 E HA 0.259 4.609 4.350 -0.000 0.000 0.345 135 E C -1.527 175.075 176.600 0.002 0.000 0.955 135 E CA -0.290 56.164 56.400 0.090 0.000 0.801 135 E CB 0.589 30.427 29.700 0.231 0.000 1.324 135 E HN 0.187 nan 8.360 nan 0.000 0.417 136 S N 2.960 118.658 115.700 -0.003 0.000 2.549 136 S HA 0.721 5.191 4.470 -0.000 0.000 0.297 136 S C -1.127 173.474 174.600 0.001 0.000 1.115 136 S CA -0.568 57.618 58.200 -0.024 0.000 1.059 136 S CB 1.001 64.177 63.200 -0.039 0.000 1.046 136 S HN 0.400 nan 8.310 nan 0.000 0.506 137 L N 1.942 123.163 121.223 -0.003 0.000 2.409 137 L HA 0.571 4.911 4.340 -0.000 0.000 0.262 137 L C 0.043 176.913 176.870 0.000 0.000 0.992 137 L CA -0.420 54.424 54.840 0.006 0.000 0.817 137 L CB 1.415 43.482 42.059 0.014 0.000 1.350 137 L HN 0.786 nan 8.230 nan 0.000 0.411 138 E N 1.083 121.284 120.200 0.002 0.000 2.194 138 E HA 0.632 4.982 4.350 -0.000 0.000 0.284 138 E C 0.157 176.758 176.600 0.003 0.000 1.035 138 E CA -0.023 56.377 56.400 0.001 0.000 0.836 138 E CB 0.765 30.465 29.700 0.001 0.000 1.070 138 E HN 0.882 nan 8.360 nan 0.000 0.401 139 G N -0.057 108.745 108.800 0.003 0.000 2.642 139 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 139 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 139 G C -0.118 174.785 174.900 0.005 0.000 1.345 139 G CA 0.013 45.116 45.100 0.005 0.000 1.043 139 G HN 0.525 nan 8.290 nan 0.000 0.528 140 D N -0.639 119.764 120.400 0.006 0.000 2.424 140 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 140 D C 0.597 176.903 176.300 0.010 0.000 1.150 140 D CA -0.370 53.633 54.000 0.005 0.000 0.831 140 D CB 0.009 40.810 40.800 0.002 0.000 0.981 140 D HN 0.378 nan 8.370 nan 0.000 0.500 141 E N 1.080 121.289 120.200 0.015 0.000 2.414 141 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 141 E C -1.559 175.053 176.600 0.021 0.000 1.000 141 E CA -0.863 55.551 56.400 0.024 0.000 0.914 141 E CB 0.910 30.630 29.700 0.033 0.000 0.948 141 E HN 0.121 nan 8.360 nan 0.000 0.444 142 P HA -0.063 nan 4.420 nan 0.000 0.225 142 P C -0.156 177.154 177.300 0.018 0.000 1.156 142 P CA 1.033 64.142 63.100 0.015 0.000 0.787 142 P CB 0.377 32.083 31.700 0.010 0.000 0.802 143 E N -0.672 119.548 120.200 0.034 0.000 2.392 143 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 143 E C -3.161 173.468 176.600 0.047 0.000 0.964 143 E CA -2.591 53.831 56.400 0.038 0.000 0.777 143 E CB 0.925 30.655 29.700 0.050 0.000 1.249 143 E HN -0.252 nan 8.360 nan 0.000 0.449 144 P HA 0.049 nan 4.420 nan 0.000 0.267 144 P C -0.798 176.530 177.300 0.046 0.000 1.201 144 P CA 0.007 63.123 63.100 0.027 0.000 0.775 144 P CB 0.366 32.071 31.700 0.009 0.000 0.854 145 L N 3.698 124.946 121.223 0.042 0.000 2.321 145 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 145 L C -2.108 174.785 176.870 0.039 0.000 1.050 145 L CA -2.135 52.739 54.840 0.057 0.000 0.893 145 L CB 0.660 42.757 42.059 0.062 0.000 1.272 145 L HN 0.188 nan 8.230 nan 0.000 0.435 146 P HA 0.021 nan 4.420 nan 0.000 0.264 146 P C -0.750 176.574 177.300 0.039 0.000 1.183 146 P CA 0.169 63.277 63.100 0.012 0.000 0.763 146 P CB 0.494 32.182 31.700 -0.021 0.000 0.807 147 Q N 0.805 120.634 119.800 0.048 0.000 2.230 147 Q HA 0.563 4.903 4.340 -0.000 0.000 0.253 147 Q C -0.886 175.168 176.000 0.089 0.000 0.919 147 Q CA -0.885 54.966 55.803 0.079 0.000 0.908 147 Q CB 1.685 30.478 28.738 0.091 0.000 1.245 147 Q HN 0.172 nan 8.270 nan 0.000 0.437 148 V N 2.575 122.562 119.914 0.123 0.000 2.577 148 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 148 V C -0.569 175.649 176.094 0.206 0.000 1.042 148 V CA -0.797 61.595 62.300 0.153 0.000 0.872 148 V CB 1.858 33.796 31.823 0.192 0.000 0.998 148 V HN 0.677 nan 8.190 nan 0.000 0.423 149 R N 3.798 124.408 120.500 0.184 0.000 2.254 149 R HA 0.351 4.691 4.340 -0.000 0.000 0.318 149 R C -1.182 175.331 176.300 0.355 0.000 1.031 149 R CA -0.384 55.856 56.100 0.233 0.000 0.905 149 R CB 1.398 31.744 30.300 0.076 0.000 1.050 149 R HN 0.691 nan 8.270 nan 0.000 0.456 150 W N 6.518 127.944 121.300 0.209 0.000 2.554 150 W HA 0.304 4.964 4.660 0.000 0.000 0.324 150 W C -2.634 173.908 176.519 0.039 0.000 1.018 150 W CA -2.785 54.634 57.345 0.124 0.000 1.243 150 W CB 1.837 31.310 29.460 0.022 0.000 1.345 150 W HN 0.401 nan 8.180 nan 0.000 0.441 151 P HA -0.064 nan 4.420 nan 0.000 0.264 151 P C 1.181 178.462 177.300 -0.032 0.000 1.193 151 P CA 0.483 63.361 63.100 -0.370 0.000 0.763 151 P CB 0.952 32.487 31.700 -0.276 0.000 0.810 152 L N 2.907 124.074 121.223 -0.093 0.000 2.079 152 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 152 L C 2.433 179.271 176.870 -0.055 0.000 1.081 152 L CA 1.993 56.829 54.840 -0.007 0.000 0.752 152 L CB -0.874 41.176 42.059 -0.015 0.000 0.896 152 L HN 0.386 nan 8.230 nan 0.000 0.433 153 A N -1.492 121.236 122.820 -0.153 0.000 2.125 153 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 153 A C 1.408 178.681 177.584 -0.517 0.000 1.156 153 A CA 1.206 53.054 52.037 -0.316 0.000 0.671 153 A CB -0.449 18.329 19.000 -0.371 0.000 0.794 153 A HN 0.505 nan 8.150 nan 0.000 0.459 154 H N -1.036 118.040 119.070 0.010 0.000 2.549 154 H HA 0.180 4.736 4.556 -0.000 0.000 0.253 154 H C 1.506 176.977 175.328 0.238 0.000 1.170 154 H CA 0.414 56.500 56.048 0.063 0.000 0.943 154 H CB -0.250 29.498 29.762 -0.024 0.000 1.849 154 H HN 0.752 nan 8.280 nan 0.000 0.603 155 M N -1.115 118.613 119.600 0.214 0.000 2.159 155 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 155 M C 1.075 177.347 176.300 -0.048 0.000 1.063 155 M CA 1.499 56.877 55.300 0.130 0.000 1.110 155 M CB -0.227 32.392 32.600 0.032 0.000 1.374 155 M HN -0.038 nan 8.290 nan 0.000 0.411 156 M N 1.240 120.818 119.600 -0.037 0.000 2.460 156 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 156 M C 0.797 177.067 176.300 -0.050 0.000 1.071 156 M CA 1.080 56.310 55.300 -0.116 0.000 1.096 156 M CB -1.539 31.008 32.600 -0.088 0.000 1.408 156 M HN 0.306 nan 8.290 nan 0.000 0.463 157 D N 0.594 121.058 120.400 0.106 0.000 2.310 157 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 157 D C 2.133 178.472 176.300 0.065 0.000 0.965 157 D CA 0.637 54.741 54.000 0.173 0.000 0.879 157 D CB -0.263 40.744 40.800 0.346 0.000 0.921 157 D HN 0.346 nan 8.370 nan 0.000 0.510 158 L N 0.003 121.044 121.223 -0.303 0.000 2.187 158 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 158 L C 1.758 178.348 176.870 -0.467 0.000 1.100 158 L CA 0.319 54.632 54.840 -0.878 0.000 0.765 158 L CB -0.125 40.842 42.059 -1.821 0.000 0.904 158 L HN 0.074 nan 8.230 nan 0.000 0.437 159 L N -0.552 120.544 121.223 -0.213 0.000 2.549 159 L HA -0.125 4.215 4.340 -0.000 0.000 0.229 159 L C 2.147 179.039 176.870 0.038 0.000 1.158 159 L CA 1.359 56.199 54.840 -0.000 0.000 0.842 159 L CB -0.797 41.272 42.059 0.018 0.000 0.952 159 L HN 0.222 nan 8.230 nan 0.000 0.452 160 E N -1.192 119.021 120.200 0.021 0.000 2.479 160 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 160 E C 0.067 176.703 176.600 0.061 0.000 1.049 160 E CA 0.110 56.542 56.400 0.054 0.000 0.870 160 E CB 0.198 29.939 29.700 0.068 0.000 0.944 160 E HN 0.268 nan 8.360 nan 0.000 0.492 161 D N 0.700 121.127 120.400 0.044 0.000 2.392 161 D HA 0.138 4.778 4.640 -0.000 0.000 0.228 161 D C -1.877 174.476 176.300 0.089 0.000 1.074 161 D CA -2.469 51.570 54.000 0.065 0.000 0.838 161 D CB 1.826 42.653 40.800 0.044 0.000 1.067 161 D HN -0.226 nan 8.370 nan 0.000 0.511 162 P HA -0.083 nan 4.420 nan 0.000 0.219 162 P C 0.596 177.924 177.300 0.047 0.000 1.146 162 P CA 0.732 63.866 63.100 0.057 0.000 0.808 162 P CB 0.462 32.188 31.700 0.042 0.000 0.779 163 D N -1.633 118.803 120.400 0.059 0.000 2.264 163 D HA -0.111 4.529 4.640 -0.000 0.000 0.208 163 D C 1.490 177.807 176.300 0.028 0.000 0.966 163 D CA 0.803 54.830 54.000 0.044 0.000 0.864 163 D CB -0.580 40.261 40.800 0.069 0.000 0.933 163 D HN 0.237 nan 8.370 nan 0.000 0.499 164 F N 1.095 120.978 119.950 -0.110 0.000 2.619 164 F HA 0.092 4.619 4.527 -0.000 0.000 0.293 164 F C 0.493 176.218 175.800 -0.125 0.000 1.119 164 F CA -0.062 57.835 58.000 -0.172 0.000 1.445 164 F CB 0.256 39.096 39.000 -0.266 0.000 1.119 164 F HN -0.277 nan 8.300 nan 0.000 0.573 165 N N 2.984 121.669 118.700 -0.024 0.000 2.892 165 N HA -0.019 4.721 4.740 -0.000 0.000 0.300 165 N C -0.615 174.822 175.510 -0.121 0.000 1.211 165 N CA 0.340 53.362 53.050 -0.047 0.000 1.158 165 N CB -0.380 38.142 38.487 0.058 0.000 1.455 165 N HN 0.406 nan 8.380 nan 0.000 0.524 166 E N 0.244 120.299 120.200 -0.242 0.000 2.222 166 E HA 0.398 4.748 4.350 -0.000 0.000 0.267 166 E C 0.228 176.736 176.600 -0.153 0.000 0.884 166 E CA -0.648 55.641 56.400 -0.185 0.000 0.764 166 E CB 1.907 31.476 29.700 -0.219 0.000 1.169 166 E HN 0.238 nan 8.360 nan 0.000 0.413 167 A N 5.110 127.884 122.820 -0.077 0.000 1.927 167 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 167 A C 1.928 179.497 177.584 -0.025 0.000 1.185 167 A CA 1.846 53.864 52.037 -0.032 0.000 0.639 167 A CB -0.268 18.725 19.000 -0.012 0.000 0.820 167 A HN 0.724 nan 8.150 nan 0.000 0.451 168 R N -0.725 119.746 120.500 -0.048 0.000 2.073 168 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 168 R C 1.964 178.266 176.300 0.004 0.000 1.120 168 R CA 1.255 57.345 56.100 -0.017 0.000 0.967 168 R CB -0.364 29.923 30.300 -0.022 0.000 0.862 168 R HN 0.504 nan 8.270 nan 0.000 0.436 169 N N 0.417 119.049 118.700 -0.115 0.000 2.120 169 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 169 N C 1.883 177.394 175.510 0.001 0.000 1.024 169 N CA 1.175 54.120 53.050 -0.174 0.000 0.852 169 N CB -0.363 37.487 38.487 -1.062 0.000 1.003 169 N HN 0.005 nan 8.380 nan 0.000 0.424 170 V N 0.899 120.783 119.914 -0.051 0.000 2.295 170 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 170 V C 2.290 178.576 176.094 0.319 0.000 1.049 170 V CA 1.531 63.956 62.300 0.207 0.000 1.024 170 V CB -0.664 31.276 31.823 0.195 0.000 0.648 170 V HN 0.265 nan 8.190 nan 0.000 0.447 171 S N 0.179 116.002 115.700 0.205 0.000 2.356 171 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 171 S C 2.225 176.932 174.600 0.179 0.000 1.032 171 S CA 1.513 59.824 58.200 0.184 0.000 1.005 171 S CB -0.530 62.721 63.200 0.084 0.000 0.867 171 S HN 0.656 nan 8.310 nan 0.000 0.449 172 A N 1.257 124.162 122.820 0.142 0.000 1.902 172 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 172 A C 2.125 179.767 177.584 0.097 0.000 1.181 172 A CA 1.399 53.469 52.037 0.055 0.000 0.623 172 A CB -0.762 18.210 19.000 -0.046 0.000 0.818 172 A HN 0.410 nan 8.150 nan 0.000 0.443 173 L N -1.324 120.062 121.223 0.272 0.000 1.989 173 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 173 L C 2.276 179.189 176.870 0.071 0.000 1.071 173 L CA 2.104 57.068 54.840 0.207 0.000 0.749 173 L CB -0.689 41.504 42.059 0.224 0.000 0.890 173 L HN 0.403 nan 8.230 nan 0.000 0.431 174 F N -1.033 118.988 119.950 0.119 0.000 2.146 174 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 174 F C 2.207 178.045 175.800 0.064 0.000 1.096 174 F CA 1.317 59.365 58.000 0.081 0.000 1.275 174 F CB -0.310 38.730 39.000 0.068 0.000 1.008 174 F HN 0.041 nan 8.300 nan 0.000 0.480 175 L N -0.930 120.427 121.223 0.223 0.000 2.093 175 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 175 L C 2.261 179.206 176.870 0.125 0.000 1.085 175 L CA 0.607 55.522 54.840 0.125 0.000 0.755 175 L CB -0.741 41.340 42.059 0.037 0.000 0.904 175 L HN -0.046 nan 8.230 nan 0.000 0.435 176 V N -0.311 119.656 119.914 0.089 0.000 2.427 176 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 176 V C 2.667 178.902 176.094 0.236 0.000 1.051 176 V CA 1.649 64.031 62.300 0.136 0.000 1.048 176 V CB -0.609 31.225 31.823 0.018 0.000 0.666 176 V HN 0.424 nan 8.190 nan 0.000 0.456 177 R N -0.095 120.495 120.500 0.151 0.000 2.073 177 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 177 R C 2.386 178.767 176.300 0.135 0.000 1.134 177 R CA 1.590 57.762 56.100 0.119 0.000 0.952 177 R CB -0.158 30.183 30.300 0.068 0.000 0.850 177 R HN 0.419 nan 8.270 nan 0.000 0.433 178 E N -0.144 120.156 120.200 0.166 0.000 2.058 178 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 178 E C 1.449 178.137 176.600 0.146 0.000 0.997 178 E CA 1.295 57.779 56.400 0.140 0.000 0.801 178 E CB -0.519 29.264 29.700 0.140 0.000 0.746 178 E HN 0.496 nan 8.360 nan 0.000 0.450 179 W N 0.777 122.078 121.300 0.002 0.000 2.363 179 W HA -0.171 4.489 4.660 -0.000 0.000 0.296 179 W C 1.805 178.320 176.519 -0.007 0.000 1.212 179 W CA 0.808 58.148 57.345 -0.009 0.000 1.260 179 W CB -0.231 29.216 29.460 -0.021 0.000 1.131 179 W HN 0.044 nan 8.180 nan 0.000 0.530 180 L N 1.314 122.519 121.223 -0.029 0.000 2.083 180 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 180 L C 2.520 179.252 176.870 -0.229 0.000 1.083 180 L CA 1.799 56.498 54.840 -0.236 0.000 0.752 180 L CB -1.750 40.298 42.059 -0.018 0.000 0.899 180 L HN -0.152 nan 8.230 nan 0.000 0.433 181 K N -0.691 119.639 120.400 -0.116 0.000 2.063 181 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 181 K C 2.114 178.633 176.600 -0.134 0.000 1.048 181 K CA 0.877 57.109 56.287 -0.092 0.000 0.928 181 K CB -1.429 31.051 32.500 -0.032 0.000 0.713 181 K HN 0.651 nan 8.250 nan 0.000 0.442 182 G N 1.281 109.973 108.800 -0.180 0.000 2.462 182 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 182 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 182 G C 1.229 175.982 174.900 -0.245 0.000 1.121 182 G CA 0.936 45.918 45.100 -0.196 0.000 0.758 182 G HN 0.660 nan 8.290 nan 0.000 0.559 183 Q N -0.410 119.188 119.800 -0.336 0.000 2.198 183 Q HA 0.330 4.670 4.340 -0.000 0.000 0.209 183 Q C 1.238 177.121 176.000 -0.195 0.000 0.848 183 Q CA 0.193 55.823 55.803 -0.289 0.000 0.974 183 Q CB 0.585 29.081 28.738 -0.403 0.000 1.115 183 Q HN 0.380 nan 8.270 nan 0.000 0.494 184 G N 2.444 111.148 108.800 -0.161 0.000 2.225 184 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 184 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 184 G C 0.867 175.704 174.900 -0.105 0.000 1.024 184 G CA 0.407 45.441 45.100 -0.110 0.000 0.784 184 G HN 0.275 nan 8.290 nan 0.000 0.507 185 R N -0.546 119.876 120.500 -0.130 0.000 2.246 185 R HA 0.314 4.654 4.340 -0.000 0.000 0.199 185 R C 1.814 178.069 176.300 -0.076 0.000 0.984 185 R CA 0.579 56.617 56.100 -0.103 0.000 1.015 185 R CB -0.319 29.906 30.300 -0.125 0.000 0.930 185 R HN 0.733 nan 8.270 nan 0.000 0.475 186 V N 0.000 119.871 119.914 -0.072 0.000 2.409 186 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 186 V CA 0.000 62.267 62.300 -0.056 0.000 1.235 186 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556