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 1hil_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXXXSSVTL GCLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXCNV AHPASSTKVD KKIXXEPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 1.903 121.741 119.914 -0.127 0.000 2.540 2 V HA 0.150 4.270 4.120 -0.000 0.000 0.297 2 V C 0.447 176.467 176.094 -0.123 0.000 1.024 2 V CA 0.986 63.141 62.300 -0.242 0.000 1.105 2 V CB 0.472 31.725 31.823 -0.950 0.000 0.938 2 V HN 0.477 nan 8.190 nan 0.000 0.482 3 Q N 4.606 124.417 119.800 0.018 0.000 2.315 3 Q HA 0.679 5.019 4.340 -0.000 0.000 0.273 3 Q C -1.904 174.148 176.000 0.088 0.000 1.053 3 Q CA -0.716 55.120 55.803 0.054 0.000 0.817 3 Q CB 2.071 30.835 28.738 0.044 0.000 1.326 3 Q HN 0.717 nan 8.270 nan 0.000 0.423 4 L N 3.007 124.281 121.223 0.085 0.000 2.365 4 L HA 0.745 5.085 4.340 -0.000 0.000 0.273 4 L C -1.054 175.845 176.870 0.049 0.000 1.000 4 L CA -1.170 53.703 54.840 0.055 0.000 0.819 4 L CB 2.176 44.266 42.059 0.052 0.000 1.284 4 L HN 0.390 nan 8.230 nan 0.000 0.418 5 V N 1.951 121.872 119.914 0.012 0.000 2.447 5 V HA 0.299 4.419 4.120 -0.000 0.000 0.292 5 V C -0.472 175.638 176.094 0.028 0.000 1.021 5 V CA -0.689 61.627 62.300 0.027 0.000 0.850 5 V CB 1.720 33.548 31.823 0.007 0.000 1.005 5 V HN 0.687 nan 8.190 nan 0.000 0.426 6 E N 2.113 122.355 120.200 0.071 0.000 2.319 6 E HA 0.774 5.124 4.350 -0.000 0.000 0.268 6 E C -0.324 176.333 176.600 0.094 0.000 1.050 6 E CA -0.136 56.345 56.400 0.134 0.000 0.878 6 E CB 1.473 31.302 29.700 0.216 0.000 1.066 6 E HN 0.632 nan 8.360 nan 0.000 0.406 7 S N -0.237 115.524 115.700 0.103 0.000 2.579 7 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 7 S C 0.288 174.900 174.600 0.019 0.000 1.141 7 S CA -0.327 57.899 58.200 0.044 0.000 0.843 7 S CB 1.855 65.073 63.200 0.029 0.000 1.122 7 S HN 0.799 nan 8.310 nan 0.000 0.468 8 G N 0.439 109.229 108.800 -0.017 0.000 2.184 8 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.206 8 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.206 8 G C 0.394 175.241 174.900 -0.089 0.000 0.995 8 G CA -0.225 44.844 45.100 -0.052 0.000 0.651 8 G HN 1.144 nan 8.290 nan 0.000 0.511 9 G N -0.281 108.472 108.800 -0.078 0.000 2.441 9 G HA2 0.503 4.463 3.960 -0.000 0.000 0.243 9 G HA3 0.503 4.463 3.960 -0.000 0.000 0.243 9 G C -0.478 174.378 174.900 -0.073 0.000 1.281 9 G CA 1.030 46.076 45.100 -0.091 0.000 0.854 9 G HN 0.439 nan 8.290 nan 0.000 0.560 10 D N -0.238 120.116 120.400 -0.076 0.000 2.692 10 D HA 0.265 4.905 4.640 -0.000 0.000 0.290 10 D C -1.149 175.125 176.300 -0.044 0.000 1.281 10 D CA -0.699 53.266 54.000 -0.059 0.000 0.804 10 D CB 1.510 42.275 40.800 -0.058 0.000 1.331 10 D HN 0.344 nan 8.370 nan 0.000 0.432 11 L N 1.636 122.843 121.223 -0.027 0.000 2.331 11 L HA 0.672 5.012 4.340 -0.000 0.000 0.278 11 L C -0.980 175.904 176.870 0.023 0.000 1.106 11 L CA -0.113 54.735 54.840 0.013 0.000 0.824 11 L CB 0.864 42.941 42.059 0.030 0.000 1.142 11 L HN 0.213 nan 8.230 nan 0.000 0.443 12 V N 5.394 125.329 119.914 0.036 0.000 2.971 12 V HA 0.520 4.639 4.120 -0.000 0.000 0.309 12 V C -0.621 175.500 176.094 0.044 0.000 1.130 12 V CA -0.914 61.398 62.300 0.020 0.000 0.964 12 V CB 2.209 34.019 31.823 -0.022 0.000 1.029 12 V HN 0.868 nan 8.190 nan 0.000 0.427 13 K N 4.779 125.199 120.400 0.033 0.000 2.202 13 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 13 K C -2.559 174.058 176.600 0.028 0.000 1.010 13 K CA -1.442 54.867 56.287 0.036 0.000 0.940 13 K CB 0.531 33.045 32.500 0.024 0.000 0.983 13 K HN 0.488 nan 8.250 nan 0.000 0.475 14 P HA -0.074 nan 4.420 nan 0.000 0.266 14 P C 0.584 177.895 177.300 0.017 0.000 1.195 14 P CA 0.884 64.000 63.100 0.027 0.000 0.768 14 P CB 0.400 32.114 31.700 0.023 0.000 0.838 15 G N 1.455 110.267 108.800 0.019 0.000 2.179 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 15 G C 0.649 175.551 174.900 0.004 0.000 0.977 15 G CA -0.060 45.047 45.100 0.011 0.000 0.641 15 G HN 0.888 nan 8.290 nan 0.000 0.533 16 G N -0.353 108.448 108.800 0.002 0.000 2.563 16 G HA2 0.730 4.690 3.960 -0.000 0.000 0.283 16 G HA3 0.730 4.690 3.960 -0.000 0.000 0.283 16 G C 0.249 175.130 174.900 -0.032 0.000 1.309 16 G CA 0.751 45.842 45.100 -0.014 0.000 1.022 16 G HN 1.581 nan 8.290 nan 0.000 0.501 17 S N -1.381 114.287 115.700 -0.053 0.000 2.568 17 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 17 S C -0.950 173.579 174.600 -0.117 0.000 1.089 17 S CA -0.843 57.305 58.200 -0.086 0.000 0.945 17 S CB 2.100 65.256 63.200 -0.074 0.000 1.077 17 S HN 0.593 nan 8.310 nan 0.000 0.485 18 L N 0.735 121.851 121.223 -0.179 0.000 2.505 18 L HA 0.605 4.945 4.340 -0.000 0.000 0.259 18 L C -1.436 175.284 176.870 -0.249 0.000 0.952 18 L CA -0.583 54.132 54.840 -0.207 0.000 0.840 18 L CB 2.566 44.469 42.059 -0.261 0.000 1.358 18 L HN 0.909 nan 8.230 nan 0.000 0.409 19 K N 3.808 124.090 120.400 -0.196 0.000 2.413 19 K HA 0.665 4.985 4.320 -0.000 0.000 0.257 19 K C -1.499 175.003 176.600 -0.164 0.000 0.946 19 K CA -0.451 55.728 56.287 -0.180 0.000 0.823 19 K CB 1.368 33.811 32.500 -0.095 0.000 1.109 19 K HN 0.477 nan 8.250 nan 0.000 0.427 20 L N 2.760 123.834 121.223 -0.248 0.000 2.344 20 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 20 L C 0.010 176.906 176.870 0.043 0.000 1.035 20 L CA -0.849 53.866 54.840 -0.210 0.000 0.807 20 L CB 1.793 43.515 42.059 -0.562 0.000 1.237 20 L HN 0.797 nan 8.230 nan 0.000 0.442 21 S N -0.021 115.774 115.700 0.159 0.000 2.634 21 S HA 0.649 5.119 4.470 -0.000 0.000 0.296 21 S C -0.935 173.813 174.600 0.247 0.000 1.104 21 S CA -0.835 57.472 58.200 0.178 0.000 0.920 21 S CB 2.054 65.299 63.200 0.075 0.000 1.111 21 S HN 0.748 nan 8.310 nan 0.000 0.493 22 c N 1.871 120.502 118.600 0.052 0.000 2.522 22 c HA 0.806 5.376 4.570 -0.000 0.000 0.344 22 c C 0.011 173.987 174.090 -0.191 0.000 1.104 22 c CA -0.074 56.218 56.329 -0.062 0.000 1.317 22 c CB -0.366 41.986 42.510 -0.264 0.000 1.896 22 c HN 1.227 nan 8.230 nan 0.000 0.443 23 A N 4.688 127.413 122.820 -0.159 0.000 2.289 23 A HA 0.798 5.118 4.320 -0.000 0.000 0.298 23 A C 0.276 177.733 177.584 -0.211 0.000 1.208 23 A CA 0.192 52.098 52.037 -0.218 0.000 0.845 23 A CB 0.560 19.475 19.000 -0.140 0.000 1.125 23 A HN 1.903 nan 8.150 nan 0.000 0.517 24 A N 2.630 125.232 122.820 -0.364 0.000 2.317 24 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 24 A C 0.279 177.683 177.584 -0.300 0.000 1.178 24 A CA 0.137 52.009 52.037 -0.274 0.000 0.817 24 A CB 0.675 19.396 19.000 -0.464 0.000 1.189 24 A HN 1.965 nan 8.150 nan 0.000 0.489 25 S N 0.356 115.982 115.700 -0.123 0.000 2.607 25 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 25 S C 0.429 175.031 174.600 0.002 0.000 1.148 25 S CA 0.043 58.156 58.200 -0.145 0.000 0.833 25 S CB 1.140 64.287 63.200 -0.089 0.000 1.130 25 S HN 2.588 nan 8.310 nan 0.000 0.470 26 G N 0.274 109.057 108.800 -0.029 0.000 2.143 26 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.248 26 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.248 26 G C -0.224 174.783 174.900 0.180 0.000 0.991 26 G CA 0.768 45.905 45.100 0.061 0.000 0.689 26 G HN 2.012 nan 8.290 nan 0.000 0.522 27 F N -2.962 116.955 119.950 -0.055 0.000 2.858 27 F HA 0.768 5.295 4.527 -0.000 0.000 0.319 27 F C -0.274 175.568 175.800 0.071 0.000 1.166 27 F CA -1.225 56.764 58.000 -0.019 0.000 0.899 27 F CB 0.880 39.801 39.000 -0.132 0.000 1.332 27 F HN 0.309 nan 8.300 nan 0.000 0.461 28 S N 1.858 117.697 115.700 0.231 0.000 2.681 28 S HA 0.217 4.687 4.470 -0.000 0.000 0.313 28 S C 0.733 175.468 174.600 0.225 0.000 1.137 28 S CA -0.541 57.742 58.200 0.138 0.000 1.045 28 S CB -0.803 62.508 63.200 0.185 0.000 1.208 28 S HN 0.628 nan 8.310 nan 0.000 0.523 29 F N 4.832 124.608 119.950 -0.291 0.000 2.087 29 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 29 F C 2.460 178.345 175.800 0.142 0.000 1.100 29 F CA 2.391 60.292 58.000 -0.165 0.000 1.226 29 F CB -0.820 38.005 39.000 -0.292 0.000 0.983 29 F HN 0.684 nan 8.300 nan 0.000 0.479 30 S N -1.664 114.034 115.700 -0.004 0.000 2.507 30 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 30 S C 1.809 176.371 174.600 -0.064 0.000 0.988 30 S CA 0.935 59.080 58.200 -0.092 0.000 0.944 30 S CB -0.630 62.564 63.200 -0.010 0.000 0.762 30 S HN 0.310 nan 8.310 nan 0.000 0.526 31 S N 0.274 115.974 115.700 0.000 0.000 2.603 31 S HA 0.275 4.745 4.470 -0.000 0.000 0.220 31 S C -0.560 173.813 174.600 -0.378 0.000 0.967 31 S CA -0.051 58.042 58.200 -0.178 0.000 0.920 31 S CB -0.177 62.879 63.200 -0.240 0.000 0.773 31 S HN 0.607 nan 8.310 nan 0.000 0.529 32 Y N 0.417 120.685 120.300 -0.053 0.000 2.477 32 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 32 Y C 0.727 176.571 175.900 -0.094 0.000 0.981 32 Y CA -1.248 56.821 58.100 -0.051 0.000 1.033 32 Y CB 0.981 39.454 38.460 0.021 0.000 1.245 32 Y HN 0.037 nan 8.280 nan 0.000 0.455 33 G N 2.723 111.575 108.800 0.086 0.000 2.572 33 G HA2 0.527 4.487 3.960 -0.000 0.000 0.261 33 G HA3 0.527 4.487 3.960 -0.000 0.000 0.261 33 G C -0.665 174.288 174.900 0.089 0.000 1.197 33 G CA -0.495 44.642 45.100 0.061 0.000 0.870 33 G HN 0.357 nan 8.290 nan 0.000 0.548 34 M N -0.095 119.556 119.600 0.085 0.000 2.550 34 M HA 0.520 4.999 4.480 -0.000 0.000 0.292 34 M C -0.574 175.793 176.300 0.112 0.000 1.221 34 M CA -0.705 54.641 55.300 0.076 0.000 0.873 34 M CB 1.963 34.599 32.600 0.059 0.000 1.727 34 M HN 0.479 nan 8.290 nan 0.000 0.459 35 S N 0.101 115.833 115.700 0.054 0.000 2.627 35 S HA 0.713 5.183 4.470 -0.000 0.000 0.283 35 S C -1.922 172.597 174.600 -0.135 0.000 1.127 35 S CA -0.748 57.531 58.200 0.131 0.000 0.863 35 S CB 1.814 65.233 63.200 0.366 0.000 1.121 35 S HN 0.642 nan 8.310 nan 0.000 0.479 36 W N 1.125 122.449 121.300 0.040 0.000 2.529 36 W HA 0.701 5.361 4.660 -0.000 0.000 0.321 36 W C -0.938 175.508 176.519 -0.121 0.000 1.047 36 W CA -0.482 56.858 57.345 -0.007 0.000 1.216 36 W CB 1.441 30.956 29.460 0.093 0.000 1.357 36 W HN 0.349 nan 8.180 nan 0.000 0.489 37 V N 4.223 124.159 119.914 0.036 0.000 2.789 37 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 37 V C -0.262 175.863 176.094 0.052 0.000 1.073 37 V CA -1.352 60.868 62.300 -0.133 0.000 0.921 37 V CB 1.916 33.358 31.823 -0.635 0.000 1.009 37 V HN 0.581 nan 8.190 nan 0.000 0.426 38 R N 2.868 123.355 120.500 -0.020 0.000 2.803 38 R HA 0.780 5.120 4.340 -0.000 0.000 0.276 38 R C -0.995 175.336 176.300 0.053 0.000 0.978 38 R CA -0.894 55.111 56.100 -0.160 0.000 0.939 38 R CB 2.301 32.196 30.300 -0.675 0.000 1.179 38 R HN 0.661 nan 8.270 nan 0.000 0.472 39 Q N 1.921 121.797 119.800 0.126 0.000 2.333 39 Q HA 0.229 4.569 4.340 -0.000 0.000 0.268 39 Q C -0.786 175.260 176.000 0.077 0.000 1.007 39 Q CA -0.657 55.242 55.803 0.160 0.000 0.810 39 Q CB 1.941 30.850 28.738 0.285 0.000 1.264 39 Q HN 0.824 nan 8.270 nan 0.000 0.452 40 T N 0.963 115.552 114.554 0.060 0.000 2.788 40 T HA 0.252 4.602 4.350 -0.000 0.000 0.287 40 T C -1.843 172.903 174.700 0.076 0.000 1.007 40 T CA -1.340 60.794 62.100 0.057 0.000 1.005 40 T CB 0.545 69.446 68.868 0.055 0.000 1.012 40 T HN 0.425 nan 8.240 nan 0.000 0.530 41 P HA -0.099 nan 4.420 nan 0.000 0.217 41 P C 0.939 178.289 177.300 0.083 0.000 1.148 41 P CA 1.150 64.306 63.100 0.094 0.000 0.828 41 P CB -0.087 31.680 31.700 0.110 0.000 0.783 42 D N -1.405 119.038 120.400 0.073 0.000 2.336 42 D HA -0.008 4.632 4.640 -0.000 0.000 0.228 42 D C 0.353 176.689 176.300 0.059 0.000 1.120 42 D CA -0.139 53.899 54.000 0.063 0.000 0.839 42 D CB -0.559 40.275 40.800 0.056 0.000 0.932 42 D HN 0.057 nan 8.370 nan 0.000 0.509 43 K N -0.438 120.001 120.400 0.065 0.000 3.446 43 K HA -0.176 4.144 4.320 -0.000 0.000 0.312 43 K C -0.134 176.502 176.600 0.059 0.000 1.329 43 K CA 0.416 56.740 56.287 0.061 0.000 0.935 43 K CB -1.315 31.213 32.500 0.047 0.000 1.281 43 K HN 0.381 nan 8.250 nan 0.000 0.457 44 R N 0.828 121.365 120.500 0.063 0.000 2.594 44 R HA 0.349 4.689 4.340 -0.000 0.000 0.272 44 R C 0.495 176.846 176.300 0.084 0.000 1.074 44 R CA -0.192 55.948 56.100 0.067 0.000 1.105 44 R CB 0.468 30.807 30.300 0.064 0.000 1.008 44 R HN 0.056 nan 8.270 nan 0.000 0.472 45 L N 2.288 123.571 121.223 0.099 0.000 2.309 45 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 45 L C -0.056 176.896 176.870 0.137 0.000 1.036 45 L CA -0.211 54.710 54.840 0.136 0.000 0.806 45 L CB 1.380 43.540 42.059 0.168 0.000 1.220 45 L HN 0.545 nan 8.230 nan 0.000 0.429 46 E N 2.226 122.500 120.200 0.124 0.000 2.263 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.268 46 E C -1.621 175.065 176.600 0.143 0.000 0.884 46 E CA -0.769 55.713 56.400 0.137 0.000 0.766 46 E CB 2.271 32.025 29.700 0.091 0.000 1.196 46 E HN 0.415 nan 8.360 nan 0.000 0.416 47 W N 4.430 125.737 121.300 0.011 0.000 2.251 47 W HA 0.128 4.788 4.660 -0.000 0.000 0.327 47 W C -0.219 176.346 176.519 0.077 0.000 1.361 47 W CA 0.112 57.443 57.345 -0.024 0.000 1.234 47 W CB 0.658 30.172 29.460 0.089 0.000 1.212 47 W HN 0.352 nan 8.180 nan 0.000 0.557 48 V N 4.939 124.606 119.914 -0.412 0.000 3.212 48 V HA 0.464 4.584 4.120 -0.000 0.000 0.244 48 V C 0.743 176.452 176.094 -0.642 0.000 1.151 48 V CA 0.847 62.944 62.300 -0.338 0.000 1.119 48 V CB -0.750 31.154 31.823 0.136 0.000 0.838 48 V HN 0.802 nan 8.190 nan 0.000 0.470 49 A N -1.071 121.288 122.820 -0.769 0.000 2.581 49 A HA 0.634 4.953 4.320 -0.000 0.000 0.294 49 A C -0.705 177.041 177.584 0.270 0.000 1.035 49 A CA -0.264 51.559 52.037 -0.357 0.000 0.684 49 A CB 1.038 20.022 19.000 -0.026 0.000 1.282 49 A HN 0.004 nan 8.150 nan 0.000 0.417 50 T N 1.470 116.294 114.554 0.449 0.000 2.900 50 T HA 0.724 5.074 4.350 -0.000 0.000 0.295 50 T C -0.047 174.850 174.700 0.329 0.000 1.044 50 T CA -0.129 62.269 62.100 0.496 0.000 0.995 50 T CB 1.514 70.728 68.868 0.575 0.000 1.072 50 T HN 0.881 nan 8.240 nan 0.000 0.473 51 I N 1.270 121.995 120.570 0.259 0.000 3.971 51 I HA 0.423 4.593 4.170 -0.000 0.000 0.253 51 I C 0.470 176.699 176.117 0.186 0.000 1.103 51 I CA -0.955 60.464 61.300 0.198 0.000 1.343 51 I CB 1.666 39.760 38.000 0.155 0.000 1.364 51 I HN 0.680 nan 8.210 nan 0.000 0.444 52 N N 0.428 119.142 118.700 0.023 0.000 2.368 52 N HA 0.056 4.796 4.740 -0.000 0.000 0.176 52 N C 1.263 176.744 175.510 -0.050 0.000 1.021 52 N CA 1.281 54.299 53.050 -0.053 0.000 0.888 52 N CB -0.658 37.785 38.487 -0.074 0.000 0.995 52 N HN 0.634 nan 8.380 nan 0.000 0.437 53 G N -1.022 107.782 108.800 0.007 0.000 2.603 53 G HA2 0.327 4.287 3.960 -0.000 0.000 0.214 53 G HA3 0.327 4.287 3.960 -0.000 0.000 0.214 53 G C 1.012 175.922 174.900 0.016 0.000 1.140 53 G CA 0.475 45.580 45.100 0.009 0.000 0.800 53 G HN 0.752 nan 8.290 nan 0.000 0.533 54 G N -1.207 107.613 108.800 0.033 0.000 2.179 54 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.220 54 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.220 54 G C 1.240 176.133 174.900 -0.012 0.000 0.990 54 G CA 0.529 45.649 45.100 0.033 0.000 0.646 54 G HN 1.021 nan 8.290 nan 0.000 0.517 55 G N -0.806 107.956 108.800 -0.063 0.000 2.623 55 G HA2 0.363 4.322 3.960 -0.000 0.000 0.214 55 G HA3 0.363 4.322 3.960 -0.000 0.000 0.214 55 G C 0.357 174.976 174.900 -0.468 0.000 1.138 55 G CA 0.626 45.569 45.100 -0.262 0.000 0.794 55 G HN 0.463 nan 8.290 nan 0.000 0.535 56 Y N 0.845 121.127 120.300 -0.030 0.000 2.364 56 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 56 Y C 0.110 175.864 175.900 -0.243 0.000 0.975 56 Y CA -1.009 57.005 58.100 -0.144 0.000 1.089 56 Y CB 2.151 40.592 38.460 -0.032 0.000 1.192 56 Y HN 0.014 nan 8.280 nan 0.000 0.454 57 T N -0.295 114.061 114.554 -0.331 0.000 2.893 57 T HA 0.737 5.087 4.350 -0.000 0.000 0.293 57 T C -1.433 172.875 174.700 -0.654 0.000 1.027 57 T CA -0.962 60.937 62.100 -0.335 0.000 0.988 57 T CB 1.300 70.089 68.868 -0.131 0.000 1.043 57 T HN 0.365 nan 8.240 nan 0.000 0.461 58 Y N 0.463 120.656 120.300 -0.179 0.000 2.477 58 Y HA 0.691 5.241 4.550 -0.000 0.000 0.347 58 Y C -1.005 174.758 175.900 -0.228 0.000 0.981 58 Y CA -1.147 56.982 58.100 0.048 0.000 1.033 58 Y CB 2.075 40.743 38.460 0.346 0.000 1.245 58 Y HN 0.734 nan 8.280 nan 0.000 0.455 59 Y N 2.090 122.570 120.300 0.301 0.000 2.534 59 Y HA 0.521 5.071 4.550 -0.000 0.000 0.345 59 Y C -2.590 173.262 175.900 -0.079 0.000 1.031 59 Y CA -2.519 55.507 58.100 -0.125 0.000 1.022 59 Y CB 2.037 40.449 38.460 -0.079 0.000 1.292 59 Y HN 0.340 nan 8.280 nan 0.000 0.459 60 P HA 0.130 nan 4.420 nan 0.000 0.276 60 P C -0.254 177.077 177.300 0.052 0.000 1.252 60 P CA -0.180 62.979 63.100 0.098 0.000 0.802 60 P CB 1.469 33.199 31.700 0.049 0.000 1.035 61 D N 0.039 120.481 120.400 0.070 0.000 2.218 61 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 61 D C 1.904 178.174 176.300 -0.050 0.000 0.976 61 D CA 1.630 55.640 54.000 0.017 0.000 0.853 61 D CB -0.464 40.356 40.800 0.034 0.000 0.939 61 D HN 0.442 nan 8.370 nan 0.000 0.481 62 S N -0.501 115.162 115.700 -0.061 0.000 2.440 62 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 62 S C 1.929 176.375 174.600 -0.257 0.000 1.010 62 S CA 0.722 58.852 58.200 -0.117 0.000 0.972 62 S CB -0.076 63.074 63.200 -0.083 0.000 0.774 62 S HN 0.127 nan 8.310 nan 0.000 0.501 63 V N 0.579 120.300 119.914 -0.322 0.000 3.484 63 V HA 0.280 4.400 4.120 -0.000 0.000 0.252 63 V C 0.854 176.670 176.094 -0.464 0.000 1.282 63 V CA -0.212 61.725 62.300 -0.605 0.000 1.104 63 V CB 0.070 31.528 31.823 -0.609 0.000 0.868 63 V HN 0.433 nan 8.190 nan 0.000 0.457 64 K N 0.782 121.004 120.400 -0.296 0.000 2.511 64 K HA 0.217 4.536 4.320 -0.000 0.000 0.280 64 K C 1.207 177.644 176.600 -0.273 0.000 1.008 64 K CA 1.264 57.358 56.287 -0.322 0.000 1.050 64 K CB 0.171 32.599 32.500 -0.119 0.000 0.889 64 K HN 0.410 nan 8.250 nan 0.000 0.484 65 G N 4.230 112.848 108.800 -0.304 0.000 2.317 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.227 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.227 65 G C 1.011 175.823 174.900 -0.148 0.000 1.042 65 G CA 0.326 45.316 45.100 -0.183 0.000 0.623 65 G HN 0.690 nan 8.290 nan 0.000 0.509 66 R N -0.892 119.512 120.500 -0.160 0.000 2.146 66 R HA 0.386 4.726 4.340 -0.000 0.000 0.206 66 R C 0.306 176.723 176.300 0.195 0.000 1.049 66 R CA 0.541 56.633 56.100 -0.014 0.000 1.029 66 R CB 0.204 30.477 30.300 -0.045 0.000 0.949 66 R HN 0.279 nan 8.270 nan 0.000 0.471 67 F N 0.774 120.600 119.950 -0.208 0.000 2.458 67 F HA 0.413 4.940 4.527 -0.000 0.000 0.330 67 F C 0.158 175.850 175.800 -0.179 0.000 1.082 67 F CA -1.331 56.574 58.000 -0.158 0.000 0.995 67 F CB 1.899 40.847 39.000 -0.086 0.000 1.170 67 F HN -0.294 nan 8.300 nan 0.000 0.478 68 T N 4.144 118.788 114.554 0.150 0.000 2.840 68 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 68 T C -0.420 174.455 174.700 0.292 0.000 0.991 68 T CA -0.403 61.825 62.100 0.213 0.000 0.964 68 T CB 1.565 70.488 68.868 0.092 0.000 0.954 68 T HN 0.507 nan 8.240 nan 0.000 0.438 69 I N 3.532 124.365 120.570 0.438 0.000 2.440 69 I HA 0.666 4.835 4.170 -0.000 0.000 0.294 69 I C 0.071 176.365 176.117 0.293 0.000 0.995 69 I CA 0.134 61.641 61.300 0.344 0.000 1.306 69 I CB 0.755 38.958 38.000 0.338 0.000 1.407 69 I HN 0.809 nan 8.210 nan 0.000 0.501 70 S N 6.848 122.747 115.700 0.332 0.000 2.671 70 S HA 0.768 5.238 4.470 -0.000 0.000 0.277 70 S C -0.999 173.834 174.600 0.388 0.000 1.165 70 S CA -1.034 57.343 58.200 0.294 0.000 0.822 70 S CB 2.130 65.469 63.200 0.233 0.000 1.150 70 S HN 0.903 nan 8.310 nan 0.000 0.479 71 R N -0.136 120.570 120.500 0.344 0.000 2.710 71 R HA 0.693 5.033 4.340 -0.000 0.000 0.270 71 R C -2.328 174.186 176.300 0.355 0.000 1.021 71 R CA -0.732 55.593 56.100 0.375 0.000 0.889 71 R CB 1.430 31.898 30.300 0.280 0.000 1.243 71 R HN 0.597 nan 8.270 nan 0.000 0.464 72 D N 0.872 121.504 120.400 0.387 0.000 2.389 72 D HA 0.233 4.873 4.640 -0.000 0.000 0.256 72 D C -0.577 175.902 176.300 0.298 0.000 1.239 72 D CA -0.517 53.662 54.000 0.298 0.000 0.925 72 D CB 1.061 42.055 40.800 0.323 0.000 1.145 72 D HN 0.723 nan 8.370 nan 0.000 0.542 73 N N 1.488 120.347 118.700 0.265 0.000 2.453 73 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 73 N C 1.642 177.264 175.510 0.186 0.000 1.041 73 N CA 0.831 54.058 53.050 0.294 0.000 0.900 73 N CB 0.394 38.972 38.487 0.152 0.000 0.961 73 N HN 0.422 nan 8.380 nan 0.000 0.443 74 A N 0.939 123.831 122.820 0.120 0.000 1.968 74 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 74 A C 1.754 179.361 177.584 0.037 0.000 1.169 74 A CA 1.169 53.246 52.037 0.068 0.000 0.638 74 A CB 0.094 19.127 19.000 0.055 0.000 0.812 74 A HN 0.116 nan 8.150 nan 0.000 0.446 75 K N -0.718 119.703 120.400 0.035 0.000 2.399 75 K HA 0.135 4.454 4.320 -0.000 0.000 0.204 75 K C -0.437 176.072 176.600 -0.150 0.000 1.023 75 K CA -0.131 56.138 56.287 -0.030 0.000 1.127 75 K CB 0.363 32.869 32.500 0.010 0.000 0.856 75 K HN 0.337 nan 8.250 nan 0.000 0.514 76 N N 1.320 119.897 118.700 -0.205 0.000 2.740 76 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 76 N C -1.416 173.496 175.510 -0.998 0.000 1.062 76 N CA 1.216 53.851 53.050 -0.692 0.000 0.704 76 N CB -1.339 36.816 38.487 -0.554 0.000 0.968 76 N HN 0.107 nan 8.380 nan 0.000 0.547 77 T N 0.217 114.393 114.554 -0.631 0.000 2.861 77 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 77 T C -0.200 174.284 174.700 -0.359 0.000 1.003 77 T CA -0.625 61.142 62.100 -0.556 0.000 0.977 77 T CB 2.286 70.878 68.868 -0.461 0.000 0.996 77 T HN 0.183 nan 8.240 nan 0.000 0.448 78 L N 3.481 124.531 121.223 -0.289 0.000 2.322 78 L HA 0.730 5.070 4.340 -0.000 0.000 0.279 78 L C -1.696 175.114 176.870 -0.100 0.000 1.036 78 L CA -0.405 54.445 54.840 0.017 0.000 0.807 78 L CB 0.684 42.815 42.059 0.119 0.000 1.226 78 L HN 0.623 nan 8.230 nan 0.000 0.433 79 Y N 4.212 124.754 120.300 0.404 0.000 2.570 79 Y HA 0.710 5.260 4.550 -0.000 0.000 0.345 79 Y C -0.955 175.117 175.900 0.287 0.000 1.014 79 Y CA -0.899 57.395 58.100 0.323 0.000 1.063 79 Y CB 1.945 40.492 38.460 0.144 0.000 1.272 79 Y HN 0.501 nan 8.280 nan 0.000 0.477 80 L N 2.633 123.892 121.223 0.059 0.000 2.439 80 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 80 L C -1.081 175.609 176.870 -0.300 0.000 0.972 80 L CA -0.584 54.065 54.840 -0.319 0.000 0.836 80 L CB 1.618 42.971 42.059 -1.175 0.000 1.255 80 L HN 0.695 nan 8.230 nan 0.000 0.404 81 Q N 4.450 124.138 119.800 -0.186 0.000 2.235 81 Q HA 0.878 5.218 4.340 -0.000 0.000 0.256 81 Q C -1.921 173.898 176.000 -0.301 0.000 0.951 81 Q CA -0.203 55.478 55.803 -0.203 0.000 0.890 81 Q CB 1.634 30.314 28.738 -0.097 0.000 1.279 81 Q HN 0.750 nan 8.270 nan 0.000 0.444 82 L N 1.982 123.246 121.223 0.069 0.000 2.672 82 L HA 0.503 4.843 4.340 -0.000 0.000 0.256 82 L C -1.138 175.780 176.870 0.080 0.000 0.946 82 L CA -0.683 54.216 54.840 0.099 0.000 0.889 82 L CB 2.466 44.551 42.059 0.043 0.000 1.441 82 L HN 0.637 nan 8.230 nan 0.000 0.418 83 K N -0.309 120.150 120.400 0.099 0.000 2.340 83 K HA 0.427 4.747 4.320 -0.000 0.000 0.244 83 K C 0.732 177.382 176.600 0.083 0.000 0.973 83 K CA -0.457 55.873 56.287 0.071 0.000 0.828 83 K CB 2.067 34.600 32.500 0.055 0.000 1.226 83 K HN 0.632 nan 8.250 nan 0.000 0.437 84 S N 0.534 116.274 115.700 0.066 0.000 2.387 84 S HA -0.266 4.203 4.470 -0.000 0.000 0.230 84 S C 1.709 176.363 174.600 0.090 0.000 1.035 84 S CA 1.847 60.093 58.200 0.076 0.000 1.014 84 S CB -0.486 62.746 63.200 0.053 0.000 0.836 84 S HN 0.821 nan 8.310 nan 0.000 0.466 85 E N 2.105 122.352 120.200 0.078 0.000 2.333 85 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 85 E C 0.859 177.529 176.600 0.117 0.000 1.007 85 E CA 1.472 57.920 56.400 0.080 0.000 0.845 85 E CB -0.453 29.279 29.700 0.054 0.000 0.766 85 E HN 0.461 nan 8.360 nan 0.000 0.507 86 D N 0.389 120.886 120.400 0.161 0.000 2.340 86 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 86 D C -0.255 176.218 176.300 0.288 0.000 1.039 86 D CA 0.193 54.355 54.000 0.268 0.000 0.866 86 D CB 0.226 41.237 40.800 0.352 0.000 0.913 86 D HN 0.059 nan 8.370 nan 0.000 0.523 87 S N 0.679 116.498 115.700 0.199 0.000 2.531 87 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 87 S C 0.325 175.032 174.600 0.179 0.000 1.305 87 S CA -0.347 57.970 58.200 0.195 0.000 1.058 87 S CB 1.405 64.701 63.200 0.159 0.000 0.899 87 S HN 0.354 nan 8.310 nan 0.000 0.493 88 A N 2.675 125.615 122.820 0.201 0.000 2.452 88 A HA 0.601 4.920 4.320 -0.000 0.000 0.294 88 A C -1.302 176.330 177.584 0.079 0.000 1.010 88 A CA -0.889 51.187 52.037 0.065 0.000 0.613 88 A CB 0.573 19.486 19.000 -0.144 0.000 1.363 88 A HN 0.635 nan 8.150 nan 0.000 0.463 89 M N 1.099 120.692 119.600 -0.012 0.000 2.120 89 M HA 0.625 5.105 4.480 -0.000 0.000 0.354 89 M C -1.676 174.505 176.300 -0.199 0.000 1.287 89 M CA 0.141 55.400 55.300 -0.068 0.000 1.103 89 M CB -0.151 32.387 32.600 -0.103 0.000 1.623 89 M HN 0.490 nan 8.290 nan 0.000 0.471 90 Y N 4.563 124.771 120.300 -0.152 0.000 2.342 90 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 90 Y C -1.189 174.707 175.900 -0.007 0.000 1.067 90 Y CA 0.014 58.128 58.100 0.024 0.000 1.128 90 Y CB 0.996 39.466 38.460 0.018 0.000 1.200 90 Y HN 0.555 nan 8.280 nan 0.000 0.464 91 Y N 1.511 122.035 120.300 0.373 0.000 2.462 91 Y HA 0.543 5.093 4.550 -0.000 0.000 0.346 91 Y C -0.103 175.795 175.900 -0.003 0.000 0.976 91 Y CA -1.344 56.883 58.100 0.212 0.000 1.044 91 Y CB 1.446 40.015 38.460 0.182 0.000 1.230 91 Y HN 0.709 nan 8.280 nan 0.000 0.455 92 c N 0.693 119.202 118.600 -0.152 0.000 2.397 92 c HA 1.033 5.603 4.570 -0.000 0.000 0.343 92 c C -0.084 173.784 174.090 -0.370 0.000 1.188 92 c CA -0.762 55.195 56.329 -0.620 0.000 1.992 92 c CB 0.484 42.299 42.510 -1.158 0.000 2.358 92 c HN 1.031 nan 8.230 nan 0.000 0.518 93 A N 1.892 124.480 122.820 -0.387 0.000 2.572 93 A HA 0.814 5.134 4.320 -0.000 0.000 0.295 93 A C -0.764 176.765 177.584 -0.090 0.000 1.072 93 A CA -0.677 51.187 52.037 -0.288 0.000 0.691 93 A CB 1.133 19.736 19.000 -0.662 0.000 1.291 93 A HN 1.047 nan 8.150 nan 0.000 0.404 94 R N 0.563 121.052 120.500 -0.018 0.000 2.357 94 R HA 0.494 4.833 4.340 -0.000 0.000 0.296 94 R C -0.180 176.147 176.300 0.045 0.000 1.052 94 R CA -0.455 55.635 56.100 -0.017 0.000 0.988 94 R CB 0.673 30.851 30.300 -0.204 0.000 1.025 94 R HN 0.717 nan 8.270 nan 0.000 0.469 95 R N 2.444 122.990 120.500 0.077 0.000 2.221 95 R HA 0.095 4.435 4.340 -0.000 0.000 0.327 95 R C -0.627 175.733 176.300 0.099 0.000 1.033 95 R CA -0.414 55.712 56.100 0.045 0.000 0.887 95 R CB 0.809 31.129 30.300 0.032 0.000 1.057 95 R HN 0.529 nan 8.270 nan 0.000 0.455 96 E N 3.508 123.736 120.200 0.046 0.000 2.366 96 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 96 E C 0.154 176.757 176.600 0.004 0.000 1.051 96 E CA -0.108 56.349 56.400 0.096 0.000 0.884 96 E CB 0.910 30.649 29.700 0.065 0.000 1.006 96 E HN 0.505 nan 8.360 nan 0.000 0.417 97 R N 0.912 121.360 120.500 -0.085 0.000 2.668 97 R HA 0.101 4.440 4.340 -0.000 0.000 0.268 97 R C -0.103 176.001 176.300 -0.328 0.000 1.232 97 R CA -0.443 55.425 56.100 -0.387 0.000 1.166 97 R CB 0.084 29.920 30.300 -0.775 0.000 1.179 97 R HN 0.530 nan 8.270 nan 0.000 0.606 98 Y N -1.279 119.002 120.300 -0.032 0.000 4.409 98 Y HA -0.268 4.281 4.550 -0.000 0.000 0.228 98 Y C -0.329 175.550 175.900 -0.034 0.000 1.108 98 Y CA 0.836 58.920 58.100 -0.027 0.000 1.955 98 Y CB -2.602 35.853 38.460 -0.009 0.000 1.615 98 Y HN 0.827 nan 8.280 nan 0.000 0.665 99 D N -0.881 119.530 120.400 0.019 0.000 4.044 99 D HA -0.168 4.471 4.640 -0.000 0.000 0.242 99 D C -0.875 175.413 176.300 -0.020 0.000 1.076 99 D CA 0.674 54.662 54.000 -0.019 0.000 1.171 99 D CB -1.078 39.716 40.800 -0.011 0.000 0.866 99 D HN 0.213 nan 8.370 nan 0.000 0.413 100 F N 1.394 121.368 119.950 0.040 0.000 2.404 100 F HA 0.657 5.184 4.527 -0.000 0.000 0.358 100 F C 1.129 177.014 175.800 0.141 0.000 1.120 100 F CA -0.109 57.883 58.000 -0.015 0.000 1.144 100 F CB 1.194 40.126 39.000 -0.113 0.000 1.133 100 F HN 0.297 nan 8.300 nan 0.000 0.495 101 A N 2.017 124.956 122.820 0.198 0.000 2.479 101 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 101 A C -1.205 176.491 177.584 0.187 0.000 1.121 101 A CA -0.849 51.265 52.037 0.129 0.000 0.743 101 A CB 0.486 19.419 19.000 -0.112 0.000 1.323 101 A HN 0.683 nan 8.150 nan 0.000 0.415 102 Y N -2.415 118.001 120.300 0.194 0.000 3.389 102 Y HA -0.178 4.372 4.550 -0.000 0.000 0.213 102 Y C -0.333 175.681 175.900 0.189 0.000 1.272 102 Y CA 0.686 58.849 58.100 0.105 0.000 1.444 102 Y CB -2.538 35.880 38.460 -0.070 0.000 1.445 102 Y HN 0.606 nan 8.280 nan 0.000 0.583 103 W N 1.016 122.338 121.300 0.037 0.000 2.257 103 W HA 0.415 5.075 4.660 0.000 0.000 0.337 103 W C 1.249 177.834 176.519 0.110 0.000 1.321 103 W CA 0.171 57.542 57.345 0.044 0.000 1.267 103 W CB 0.278 29.680 29.460 -0.096 0.000 1.187 103 W HN 0.349 nan 8.180 nan 0.000 0.565 104 G N 1.181 110.211 108.800 0.382 0.000 2.553 104 G HA2 0.061 4.021 3.960 -0.000 0.000 0.278 104 G HA3 0.061 4.021 3.960 -0.000 0.000 0.278 104 G C 0.347 175.490 174.900 0.405 0.000 1.349 104 G CA -0.496 44.785 45.100 0.303 0.000 1.037 104 G HN 0.595 nan 8.290 nan 0.000 0.508 105 Q N -0.602 119.362 119.800 0.274 0.000 2.435 105 Q HA 0.260 4.600 4.340 -0.000 0.000 0.207 105 Q C 1.162 177.293 176.000 0.218 0.000 0.956 105 Q CA 0.574 56.538 55.803 0.267 0.000 0.917 105 Q CB 0.156 28.978 28.738 0.140 0.000 0.997 105 Q HN 0.972 nan 8.270 nan 0.000 0.497 106 G N 0.447 109.285 108.800 0.062 0.000 2.662 106 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 106 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 106 G C -0.798 174.022 174.900 -0.134 0.000 1.271 106 G CA -0.331 44.540 45.100 -0.383 0.000 0.816 106 G HN 0.052 nan 8.290 nan 0.000 0.608 107 T N 0.680 115.176 114.554 -0.098 0.000 2.893 107 T HA 0.624 4.974 4.350 -0.000 0.000 0.293 107 T C -0.441 174.261 174.700 0.003 0.000 1.027 107 T CA -0.678 61.413 62.100 -0.016 0.000 0.988 107 T CB 1.228 70.116 68.868 0.034 0.000 1.043 107 T HN 1.087 nan 8.240 nan 0.000 0.461 108 L N 5.782 127.003 121.223 -0.002 0.000 2.282 108 L HA 0.701 5.040 4.340 -0.000 0.000 0.288 108 L C -1.101 175.787 176.870 0.030 0.000 1.033 108 L CA -0.574 54.282 54.840 0.028 0.000 0.807 108 L CB 1.337 43.394 42.059 -0.004 0.000 1.209 108 L HN 0.466 nan 8.230 nan 0.000 0.423 109 V N 4.167 124.139 119.914 0.097 0.000 2.417 109 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 109 V C 0.026 176.168 176.094 0.081 0.000 1.024 109 V CA -0.389 61.934 62.300 0.039 0.000 0.861 109 V CB 2.061 33.864 31.823 -0.032 0.000 0.985 109 V HN 0.832 nan 8.190 nan 0.000 0.436 110 T N 4.624 119.205 114.554 0.045 0.000 2.791 110 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 110 T C -0.420 174.343 174.700 0.105 0.000 0.999 110 T CA -0.324 61.827 62.100 0.084 0.000 0.952 110 T CB 1.376 70.259 68.868 0.024 0.000 0.938 110 T HN 0.308 nan 8.240 nan 0.000 0.444 111 V N 3.471 123.463 119.914 0.130 0.000 2.347 111 V HA 0.778 4.898 4.120 -0.000 0.000 0.280 111 V C 0.083 176.263 176.094 0.144 0.000 1.021 111 V CA -0.307 62.060 62.300 0.112 0.000 0.847 111 V CB 1.195 33.074 31.823 0.093 0.000 0.990 111 V HN 0.916 nan 8.190 nan 0.000 0.444 112 S N 3.345 119.136 115.700 0.152 0.000 2.552 112 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 112 S C 0.505 175.153 174.600 0.080 0.000 1.150 112 S CA 0.271 58.552 58.200 0.135 0.000 0.849 112 S CB 1.965 65.327 63.200 0.271 0.000 1.113 112 S HN 0.902 nan 8.310 nan 0.000 0.458 113 A N 1.972 124.793 122.820 0.002 0.000 2.178 113 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 113 A C 1.167 178.723 177.584 -0.047 0.000 1.157 113 A CA 0.793 52.823 52.037 -0.013 0.000 0.780 113 A CB -0.798 18.184 19.000 -0.031 0.000 0.828 113 A HN 1.424 nan 8.150 nan 0.000 0.476 114 A N 1.206 123.932 122.820 -0.156 0.000 2.498 114 A HA 0.415 4.735 4.320 -0.000 0.000 0.239 114 A C 0.585 178.160 177.584 -0.015 0.000 1.068 114 A CA 0.011 51.889 52.037 -0.266 0.000 0.766 114 A CB 0.021 18.503 19.000 -0.863 0.000 1.003 114 A HN 0.609 nan 8.150 nan 0.000 0.497 115 K N 1.125 121.549 120.400 0.039 0.000 2.132 115 K HA 0.507 4.827 4.320 -0.000 0.000 0.241 115 K C -0.537 176.221 176.600 0.263 0.000 1.000 115 K CA -0.552 55.823 56.287 0.147 0.000 0.911 115 K CB 0.409 32.957 32.500 0.079 0.000 1.093 115 K HN 0.420 nan 8.250 nan 0.000 0.460 116 T N 1.856 116.561 114.554 0.251 0.000 2.902 116 T HA 0.080 4.430 4.350 -0.000 0.000 0.301 116 T C -0.541 174.309 174.700 0.249 0.000 1.012 116 T CA 0.257 62.525 62.100 0.280 0.000 1.151 116 T CB 0.195 69.168 68.868 0.175 0.000 0.946 116 T HN 0.523 nan 8.240 nan 0.000 0.542 117 T N 2.769 117.509 114.554 0.309 0.000 2.928 117 T HA 0.602 4.952 4.350 -0.000 0.000 0.296 117 T C 0.058 174.882 174.700 0.207 0.000 1.000 117 T CA -0.702 61.528 62.100 0.216 0.000 0.989 117 T CB 1.479 70.455 68.868 0.181 0.000 1.005 117 T HN 0.747 nan 8.240 nan 0.000 0.442 118 A N 5.164 128.075 122.820 0.153 0.000 2.407 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.248 118 A C -2.073 175.527 177.584 0.026 0.000 1.082 118 A CA -1.228 50.875 52.037 0.111 0.000 0.785 118 A CB -0.227 18.829 19.000 0.094 0.000 1.020 118 A HN 0.552 nan 8.150 nan 0.000 0.489 119 P HA 0.199 nan 4.420 nan 0.000 0.274 119 P C -0.548 176.699 177.300 -0.089 0.000 1.237 119 P CA -0.183 62.895 63.100 -0.037 0.000 0.793 119 P CB 0.938 32.540 31.700 -0.162 0.000 0.977 120 S N 0.419 116.030 115.700 -0.148 0.000 2.462 120 S HA 0.347 4.817 4.470 -0.000 0.000 0.294 120 S C -0.078 174.166 174.600 -0.592 0.000 1.144 120 S CA -0.620 57.369 58.200 -0.353 0.000 1.088 120 S CB 0.757 63.731 63.200 -0.376 0.000 1.009 120 S HN 0.199 nan 8.310 nan 0.000 0.484 121 V N 4.794 124.385 119.914 -0.538 0.000 2.347 121 V HA 0.387 4.507 4.120 -0.000 0.000 0.280 121 V C -1.301 174.536 176.094 -0.429 0.000 1.021 121 V CA -0.569 61.488 62.300 -0.406 0.000 0.847 121 V CB 0.297 31.988 31.823 -0.220 0.000 0.990 121 V HN 0.754 nan 8.190 nan 0.000 0.444 122 Y N 6.513 126.824 120.300 0.020 0.000 2.352 122 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 122 Y C -2.106 173.818 175.900 0.040 0.000 0.992 122 Y CA -3.356 54.762 58.100 0.031 0.000 1.100 122 Y CB 1.731 40.213 38.460 0.036 0.000 1.192 122 Y HN 0.423 nan 8.280 nan 0.000 0.458 123 P HA 0.265 nan 4.420 nan 0.000 0.278 123 P C -0.963 176.429 177.300 0.153 0.000 1.238 123 P CA -0.198 62.999 63.100 0.161 0.000 0.794 123 P CB 1.510 33.300 31.700 0.149 0.000 0.955 124 L N 2.122 123.424 121.223 0.131 0.000 2.353 124 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 124 L C 0.332 177.222 176.870 0.034 0.000 1.003 124 L CA -0.708 54.184 54.840 0.086 0.000 0.862 124 L CB 1.382 43.495 42.059 0.089 0.000 1.221 124 L HN 0.368 nan 8.230 nan 0.000 0.430 125 A N 4.885 127.729 122.820 0.041 0.000 2.325 125 A HA 0.907 5.227 4.320 -0.000 0.000 0.333 125 A C -2.144 175.455 177.584 0.025 0.000 1.155 125 A CA -1.315 50.726 52.037 0.006 0.000 0.814 125 A CB 0.523 19.612 19.000 0.149 0.000 1.206 125 A HN 0.506 nan 8.150 nan 0.000 0.482 126 P HA 0.238 nan 4.420 nan 0.000 0.270 126 P C -0.172 177.166 177.300 0.063 0.000 1.216 126 P CA 0.147 63.267 63.100 0.033 0.000 0.788 126 P CB 0.232 31.959 31.700 0.045 0.000 0.883 137 S N 0.092 115.801 115.700 0.014 0.000 2.638 137 S HA 0.870 5.340 4.470 -0.000 0.000 0.274 137 S C -1.098 173.507 174.600 0.010 0.000 1.157 137 S CA -0.970 57.236 58.200 0.011 0.000 0.826 137 S CB 1.914 65.110 63.200 -0.007 0.000 1.139 137 S HN 0.786 nan 8.310 nan 0.000 0.474 138 V N 0.564 120.476 119.914 -0.003 0.000 2.735 138 V HA 0.766 4.886 4.120 -0.000 0.000 0.310 138 V C -1.073 174.958 176.094 -0.106 0.000 1.061 138 V CA -0.132 62.152 62.300 -0.026 0.000 0.913 138 V CB 2.103 33.950 31.823 0.041 0.000 1.005 138 V HN 1.065 nan 8.190 nan 0.000 0.428 139 T N 7.604 122.087 114.554 -0.119 0.000 2.758 139 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 139 T C -0.639 173.928 174.700 -0.221 0.000 0.981 139 T CA -0.108 61.901 62.100 -0.151 0.000 0.965 139 T CB 0.962 69.788 68.868 -0.069 0.000 0.927 139 T HN 0.446 nan 8.240 nan 0.000 0.448 140 L N 2.239 123.270 121.223 -0.320 0.000 2.304 140 L HA 0.951 5.291 4.340 -0.000 0.000 0.268 140 L C 0.754 177.531 176.870 -0.154 0.000 1.010 140 L CA -0.322 54.319 54.840 -0.330 0.000 0.813 140 L CB 1.671 43.406 42.059 -0.540 0.000 1.315 140 L HN 0.814 nan 8.230 nan 0.000 0.445 141 G N -1.338 107.495 108.800 0.056 0.000 2.682 141 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 141 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 141 G C -2.157 172.975 174.900 0.386 0.000 1.425 141 G CA -0.377 44.879 45.100 0.260 0.000 0.807 141 G HN 0.600 nan 8.290 nan 0.000 0.482 142 C N -0.002 119.514 119.300 0.359 0.000 2.481 142 C HA 0.682 5.142 4.460 -0.000 0.000 0.324 142 C C -0.814 174.267 174.990 0.150 0.000 1.170 142 C CA -0.600 58.524 59.018 0.177 0.000 1.361 142 C CB 0.520 28.247 27.740 -0.022 0.000 1.977 142 C HN 0.767 nan 8.230 nan 0.000 0.459 143 L N 5.892 127.195 121.223 0.134 0.000 2.305 143 L HA 0.754 5.094 4.340 -0.000 0.000 0.284 143 L C -0.728 176.185 176.870 0.073 0.000 1.013 143 L CA 0.075 55.002 54.840 0.145 0.000 0.819 143 L CB 1.473 43.661 42.059 0.216 0.000 1.227 143 L HN 0.463 nan 8.230 nan 0.000 0.417 144 V N 5.832 125.791 119.914 0.075 0.000 2.313 144 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 144 V C -0.014 176.171 176.094 0.152 0.000 1.017 144 V CA -0.647 61.671 62.300 0.029 0.000 0.823 144 V CB 1.003 32.818 31.823 -0.014 0.000 1.010 144 V HN 0.701 nan 8.190 nan 0.000 0.443 145 K N 3.069 123.517 120.400 0.081 0.000 2.292 145 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 145 K C 0.697 177.376 176.600 0.130 0.000 0.940 145 K CA 0.168 56.535 56.287 0.135 0.000 0.811 145 K CB 1.621 34.223 32.500 0.170 0.000 1.120 145 K HN 0.922 nan 8.250 nan 0.000 0.428 146 G N 3.512 112.372 108.800 0.099 0.000 2.248 146 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.263 146 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.263 146 G C -0.712 174.247 174.900 0.099 0.000 1.082 146 G CA 0.768 45.903 45.100 0.058 0.000 0.863 146 G HN 0.658 nan 8.290 nan 0.000 0.495 147 Y N -2.027 118.306 120.300 0.055 0.000 2.496 147 Y HA 0.885 5.435 4.550 -0.000 0.000 0.331 147 Y C -0.482 175.577 175.900 0.265 0.000 1.140 147 Y CA -3.066 55.022 58.100 -0.021 0.000 1.166 147 Y CB 1.486 39.721 38.460 -0.375 0.000 1.249 147 Y HN 0.334 nan 8.280 nan 0.000 0.479 148 F N 3.578 123.652 119.950 0.207 0.000 2.615 148 F HA 0.628 5.155 4.527 -0.000 0.000 0.312 148 F C -2.949 173.080 175.800 0.382 0.000 1.119 148 F CA -2.357 55.812 58.000 0.282 0.000 0.979 148 F CB 2.448 41.540 39.000 0.152 0.000 1.266 148 F HN 0.452 nan 8.300 nan 0.000 0.444 149 P HA 0.247 nan 4.420 nan 0.000 0.310 149 P C -0.924 176.322 177.300 -0.090 0.000 1.309 149 P CA -0.337 62.346 63.100 -0.695 0.000 0.769 149 P CB 1.168 32.419 31.700 -0.749 0.000 1.327 150 E N 0.370 120.401 120.200 -0.281 0.000 2.404 150 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 150 E C -1.664 174.890 176.600 -0.077 0.000 1.074 150 E CA -0.799 55.498 56.400 -0.172 0.000 0.917 150 E CB -0.200 29.303 29.700 -0.329 0.000 0.965 150 E HN 0.436 nan 8.360 nan 0.000 0.433 151 P HA 0.313 nan 4.420 nan 0.000 0.287 151 P C -0.867 176.427 177.300 -0.011 0.000 1.292 151 P CA -0.572 62.508 63.100 -0.034 0.000 0.879 151 P CB 1.400 33.068 31.700 -0.054 0.000 1.214 152 V N -2.919 116.921 119.914 -0.123 0.000 2.864 152 V HA 0.820 4.940 4.120 -0.000 0.000 0.314 152 V C -0.159 175.846 176.094 -0.147 0.000 1.073 152 V CA -0.720 61.458 62.300 -0.203 0.000 0.956 152 V CB 1.193 32.692 31.823 -0.539 0.000 1.023 152 V HN 0.777 nan 8.190 nan 0.000 0.435 153 T N 2.167 116.643 114.554 -0.130 0.000 2.855 153 T HA 0.825 5.175 4.350 -0.000 0.000 0.281 153 T C -0.692 173.929 174.700 -0.130 0.000 1.007 153 T CA -0.571 61.466 62.100 -0.105 0.000 1.009 153 T CB 1.698 70.517 68.868 -0.081 0.000 0.983 153 T HN 1.360 nan 8.240 nan 0.000 0.455 163 S N -0.256 115.465 115.700 0.036 0.000 3.420 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.367 163 S C 1.385 175.998 174.600 0.021 0.000 1.063 163 S CA 1.913 60.121 58.200 0.013 0.000 1.073 163 S CB -1.209 61.997 63.200 0.011 0.000 0.905 163 S HN 1.087 nan 8.310 nan 0.000 0.485 164 G N -0.770 108.055 108.800 0.041 0.000 2.254 164 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.225 164 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.225 164 G C 0.713 175.642 174.900 0.047 0.000 1.003 164 G CA 0.349 45.473 45.100 0.039 0.000 0.622 164 G HN 0.950 nan 8.290 nan 0.000 0.507 165 S N -0.434 115.297 115.700 0.052 0.000 2.584 165 S HA 0.272 4.742 4.470 -0.000 0.000 0.240 165 S C 0.357 174.986 174.600 0.048 0.000 0.975 165 S CA 1.232 59.458 58.200 0.044 0.000 0.949 165 S CB 0.170 63.398 63.200 0.045 0.000 0.761 165 S HN 0.783 nan 8.310 nan 0.000 0.536 166 L N 1.255 122.519 121.223 0.069 0.000 2.457 166 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 166 L C 0.445 177.344 176.870 0.049 0.000 0.979 166 L CA 0.028 54.898 54.840 0.051 0.000 0.857 166 L CB 1.366 43.473 42.059 0.081 0.000 1.213 166 L HN 0.025 nan 8.230 nan 0.000 0.418 167 S N -0.146 115.554 115.700 -0.000 0.000 2.741 167 S HA 0.215 4.685 4.470 -0.000 0.000 0.245 167 S C 0.486 175.039 174.600 -0.078 0.000 1.083 167 S CA 0.015 58.204 58.200 -0.018 0.000 0.873 167 S CB 0.018 63.212 63.200 -0.011 0.000 0.814 167 S HN 0.482 nan 8.310 nan 0.000 0.476 168 S N 2.421 118.076 115.700 -0.075 0.000 2.544 168 S HA 0.538 5.008 4.470 -0.000 0.000 0.290 168 S C 0.837 175.347 174.600 -0.150 0.000 1.276 168 S CA 0.276 58.417 58.200 -0.098 0.000 1.075 168 S CB -0.221 62.940 63.200 -0.066 0.000 0.849 168 S HN 1.315 nan 8.310 nan 0.000 0.494 172 H N 0.960 119.968 119.070 -0.103 0.000 2.823 172 H HA 0.674 5.229 4.556 -0.000 0.000 0.332 172 H C -0.558 174.571 175.328 -0.331 0.000 0.980 172 H CA -0.386 55.494 56.048 -0.280 0.000 1.286 172 H CB 2.038 31.569 29.762 -0.384 0.000 1.541 172 H HN 0.591 nan 8.280 nan 0.000 0.521 173 T N 4.032 118.446 114.554 -0.234 0.000 2.779 173 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 173 T C -0.504 174.020 174.700 -0.293 0.000 0.987 173 T CA -0.615 61.429 62.100 -0.093 0.000 0.966 173 T CB 0.367 69.247 68.868 0.019 0.000 0.933 173 T HN 0.223 nan 8.240 nan 0.000 0.442 174 F N 3.428 123.451 119.950 0.121 0.000 2.404 174 F HA 0.422 4.948 4.527 -0.000 0.000 0.339 174 F C -1.822 174.033 175.800 0.093 0.000 1.105 174 F CA -2.602 55.457 58.000 0.098 0.000 1.087 174 F CB 0.421 39.474 39.000 0.089 0.000 1.143 174 F HN 0.330 nan 8.300 nan 0.000 0.491 175 P HA 0.020 nan 4.420 nan 0.000 0.263 175 P C -0.710 176.707 177.300 0.195 0.000 1.175 175 P CA -0.077 63.119 63.100 0.161 0.000 0.761 175 P CB 0.351 32.134 31.700 0.139 0.000 0.794 176 A N 3.044 125.971 122.820 0.177 0.000 2.462 176 A HA 0.430 4.749 4.320 -0.000 0.000 0.243 176 A C 0.100 177.840 177.584 0.259 0.000 1.076 176 A CA -0.098 52.073 52.037 0.224 0.000 0.773 176 A CB -0.168 18.929 19.000 0.162 0.000 1.010 176 A HN 0.439 nan 8.150 nan 0.000 0.493 177 V N 1.454 121.520 119.914 0.252 0.000 2.656 177 V HA 0.629 4.749 4.120 -0.000 0.000 0.307 177 V C -0.307 175.848 176.094 0.102 0.000 1.051 177 V CA -1.086 61.319 62.300 0.174 0.000 0.893 177 V CB 1.475 33.358 31.823 0.100 0.000 0.999 177 V HN 0.828 nan 8.190 nan 0.000 0.426 178 L N 3.790 124.990 121.223 -0.039 0.000 2.289 178 L HA 0.714 5.054 4.340 -0.000 0.000 0.285 178 L C -0.547 176.218 176.870 -0.176 0.000 1.049 178 L CA 0.220 54.869 54.840 -0.318 0.000 0.804 178 L CB 1.324 43.098 42.059 -0.474 0.000 1.195 178 L HN 1.133 nan 8.230 nan 0.000 0.428 179 Q N 2.930 122.621 119.800 -0.182 0.000 2.295 179 Q HA 0.473 4.813 4.340 -0.000 0.000 0.268 179 Q C -0.570 175.349 176.000 -0.135 0.000 1.010 179 Q CA -0.242 55.489 55.803 -0.119 0.000 0.856 179 Q CB 1.647 30.344 28.738 -0.069 0.000 1.349 179 Q HN 0.919 nan 8.270 nan 0.000 0.412 184 L N 0.262 121.288 121.223 -0.328 0.000 2.393 184 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 184 L C -0.948 175.761 176.870 -0.269 0.000 1.002 184 L CA -1.053 53.656 54.840 -0.219 0.000 0.818 184 L CB 1.732 43.722 42.059 -0.115 0.000 1.369 184 L HN -0.151 nan 8.230 nan 0.000 0.412 185 Y N -0.213 119.923 120.300 -0.273 0.000 2.387 185 Y HA 0.525 5.074 4.550 -0.000 0.000 0.330 185 Y C 0.293 175.946 175.900 -0.413 0.000 1.133 185 Y CA -0.312 57.517 58.100 -0.452 0.000 1.152 185 Y CB 2.138 40.049 38.460 -0.915 0.000 1.215 185 Y HN 0.366 nan 8.280 nan 0.000 0.466 186 T N 4.273 118.850 114.554 0.039 0.000 2.876 186 T HA 0.623 4.973 4.350 -0.000 0.000 0.289 186 T C -1.459 173.376 174.700 0.225 0.000 1.014 186 T CA -0.681 61.500 62.100 0.136 0.000 0.986 186 T CB 1.286 70.213 68.868 0.098 0.000 1.021 186 T HN 0.529 nan 8.240 nan 0.000 0.458 187 L N 2.331 123.726 121.223 0.286 0.000 2.393 187 L HA 0.876 5.216 4.340 -0.000 0.000 0.260 187 L C -0.853 176.148 176.870 0.218 0.000 1.002 187 L CA -0.399 54.599 54.840 0.264 0.000 0.818 187 L CB 2.033 44.265 42.059 0.289 0.000 1.369 187 L HN 0.845 nan 8.230 nan 0.000 0.412 188 S N 1.363 117.220 115.700 0.261 0.000 2.588 188 S HA 0.822 5.292 4.470 -0.000 0.000 0.275 188 S C -1.039 173.828 174.600 0.446 0.000 1.130 188 S CA -0.678 57.685 58.200 0.271 0.000 0.855 188 S CB 1.822 65.125 63.200 0.172 0.000 1.116 188 S HN 0.699 nan 8.310 nan 0.000 0.472 189 S N 0.470 116.432 115.700 0.437 0.000 2.546 189 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 189 S C -1.043 173.879 174.600 0.537 0.000 1.121 189 S CA -0.351 58.157 58.200 0.514 0.000 0.887 189 S CB 1.426 64.911 63.200 0.474 0.000 1.094 189 S HN 1.518 nan 8.310 nan 0.000 0.474 190 S N 1.886 117.842 115.700 0.426 0.000 2.568 190 S HA 0.865 5.335 4.470 -0.000 0.000 0.293 190 S C -1.007 173.497 174.600 -0.161 0.000 1.089 190 S CA -0.756 57.551 58.200 0.178 0.000 0.945 190 S CB 1.552 64.890 63.200 0.230 0.000 1.077 190 S HN 1.035 nan 8.310 nan 0.000 0.485 191 V N 1.368 120.990 119.914 -0.487 0.000 2.789 191 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 191 V C -1.113 174.748 176.094 -0.389 0.000 1.073 191 V CA -0.186 61.730 62.300 -0.639 0.000 0.921 191 V CB 2.272 33.335 31.823 -1.267 0.000 1.009 191 V HN 1.141 nan 8.190 nan 0.000 0.426 192 T N 6.089 120.484 114.554 -0.266 0.000 2.786 192 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 192 T C -0.442 174.165 174.700 -0.155 0.000 0.992 192 T CA -0.336 61.660 62.100 -0.172 0.000 0.954 192 T CB 1.259 70.076 68.868 -0.086 0.000 0.934 192 T HN 1.047 nan 8.240 nan 0.000 0.440 193 V N 0.546 120.383 119.914 -0.129 0.000 3.046 193 V HA 0.888 5.008 4.120 -0.000 0.000 0.316 193 V C 0.445 176.530 176.094 -0.015 0.000 1.104 193 V CA -1.212 61.047 62.300 -0.069 0.000 1.006 193 V CB 1.392 33.180 31.823 -0.057 0.000 1.058 193 V HN 0.913 nan 8.190 nan 0.000 0.440 194 T N -0.455 114.106 114.554 0.011 0.000 2.766 194 T HA 0.223 4.572 4.350 -0.000 0.000 0.295 194 T C 1.040 175.778 174.700 0.065 0.000 1.024 194 T CA 0.342 62.458 62.100 0.028 0.000 1.018 194 T CB 0.835 69.716 68.868 0.022 0.000 1.002 194 T HN 0.878 nan 8.240 nan 0.000 0.532 195 S N 0.604 116.343 115.700 0.065 0.000 2.555 195 S HA 0.052 4.522 4.470 -0.000 0.000 0.230 195 S C 1.124 175.768 174.600 0.074 0.000 0.978 195 S CA -0.099 58.155 58.200 0.091 0.000 0.934 195 S CB -0.371 62.871 63.200 0.070 0.000 0.766 195 S HN 0.712 nan 8.310 nan 0.000 0.533 199 W N 4.170 125.469 121.300 -0.001 0.000 2.666 199 W HA 0.658 5.318 4.660 -0.000 0.000 0.334 199 W C -2.995 173.529 176.519 0.009 0.000 1.051 199 W CA -1.858 55.492 57.345 0.007 0.000 1.224 199 W CB 1.244 30.706 29.460 0.004 0.000 1.405 199 W HN -0.029 nan 8.180 nan 0.000 0.513 203 Q N 2.223 122.019 119.800 -0.007 0.000 2.222 203 Q HA 0.640 4.980 4.340 -0.000 0.000 0.252 203 Q C -0.953 175.116 176.000 0.116 0.000 0.926 203 Q CA 0.046 55.880 55.803 0.051 0.000 0.899 203 Q CB 1.730 30.510 28.738 0.070 0.000 1.250 203 Q HN 0.434 nan 8.270 nan 0.000 0.441 204 S N 2.983 118.757 115.700 0.122 0.000 2.565 204 S HA 0.446 4.916 4.470 -0.000 0.000 0.276 204 S C 0.130 174.880 174.600 0.249 0.000 1.326 204 S CA -0.313 57.999 58.200 0.187 0.000 1.045 204 S CB 0.405 63.683 63.200 0.130 0.000 0.918 204 S HN 0.462 nan 8.310 nan 0.000 0.505 205 I N 2.275 123.047 120.570 0.337 0.000 2.447 205 I HA 0.340 4.509 4.170 -0.000 0.000 0.287 205 I C 0.033 176.339 176.117 0.316 0.000 1.023 205 I CA -0.209 61.272 61.300 0.303 0.000 1.083 205 I CB 2.171 40.302 38.000 0.219 0.000 1.245 205 I HN 0.526 nan 8.210 nan 0.000 0.434 209 N N 4.512 122.986 118.700 -0.376 0.000 2.437 209 N HA 0.535 5.274 4.740 -0.000 0.000 0.259 209 N C -0.641 174.735 175.510 -0.224 0.000 0.983 209 N CA -0.201 52.718 53.050 -0.217 0.000 0.937 209 N CB 2.154 40.555 38.487 -0.144 0.000 1.122 209 N HN 0.520 nan 8.380 nan 0.000 0.499 210 V N 0.936 120.738 119.914 -0.187 0.000 2.628 210 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 210 V C -0.190 175.823 176.094 -0.134 0.000 1.045 210 V CA -0.809 61.383 62.300 -0.181 0.000 0.905 210 V CB 1.711 33.414 31.823 -0.200 0.000 0.997 210 V HN 0.760 nan 8.190 nan 0.000 0.436 211 A N 2.333 125.076 122.820 -0.128 0.000 2.427 211 A HA 0.682 5.002 4.320 -0.000 0.000 0.298 211 A C -1.037 176.507 177.584 -0.067 0.000 1.036 211 A CA -0.480 51.504 52.037 -0.088 0.000 0.701 211 A CB 1.197 20.147 19.000 -0.082 0.000 1.250 211 A HN 0.982 nan 8.150 nan 0.000 0.412 212 H N 4.387 123.360 119.070 -0.162 0.000 2.786 212 H HA 0.299 4.855 4.556 -0.000 0.000 0.284 212 H C -2.329 172.939 175.328 -0.100 0.000 1.104 212 H CA -1.885 54.062 56.048 -0.169 0.000 1.339 212 H CB 1.772 31.424 29.762 -0.183 0.000 1.427 212 H HN 0.354 nan 8.280 nan 0.000 0.497 213 P HA -0.157 nan 4.420 nan 0.000 0.215 213 P C 1.372 178.475 177.300 -0.328 0.000 1.157 213 P CA 1.958 64.904 63.100 -0.255 0.000 0.874 213 P CB 0.214 31.802 31.700 -0.186 0.000 0.790 214 A N -0.316 122.183 122.820 -0.536 0.000 2.019 214 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 214 A C 2.044 179.487 177.584 -0.234 0.000 1.164 214 A CA 2.168 53.990 52.037 -0.357 0.000 0.644 214 A CB -1.249 17.552 19.000 -0.332 0.000 0.805 214 A HN 0.360 nan 8.150 nan 0.000 0.449 215 S N -2.471 113.079 115.700 -0.250 0.000 2.578 215 S HA 0.340 4.810 4.470 -0.000 0.000 0.231 215 S C 0.558 175.151 174.600 -0.012 0.000 0.994 215 S CA 0.770 58.969 58.200 -0.003 0.000 0.956 215 S CB -0.196 63.125 63.200 0.202 0.000 0.870 215 S HN 1.094 nan 8.310 nan 0.000 0.494 216 S N 0.975 116.631 115.700 -0.072 0.000 3.628 216 S HA -0.143 4.327 4.470 -0.000 0.000 0.373 216 S C -0.194 174.395 174.600 -0.018 0.000 0.968 216 S CA 0.892 59.063 58.200 -0.048 0.000 1.215 216 S CB -1.903 61.276 63.200 -0.035 0.000 0.912 216 S HN 0.772 nan 8.310 nan 0.000 0.495 217 T N 3.151 117.702 114.554 -0.005 0.000 2.792 217 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 217 T C -0.355 174.334 174.700 -0.019 0.000 0.990 217 T CA -0.574 61.530 62.100 0.007 0.000 0.960 217 T CB 1.498 70.395 68.868 0.048 0.000 0.939 217 T HN 0.308 nan 8.240 nan 0.000 0.439 218 K N 2.361 122.743 120.400 -0.030 0.000 2.397 218 K HA 0.738 5.058 4.320 -0.000 0.000 0.253 218 K C -1.337 175.234 176.600 -0.048 0.000 0.932 218 K CA -0.838 55.422 56.287 -0.045 0.000 0.795 218 K CB 2.252 34.728 32.500 -0.041 0.000 1.159 218 K HN 0.340 nan 8.250 nan 0.000 0.424 219 V N 1.578 121.452 119.914 -0.067 0.000 2.686 219 V HA 0.282 4.402 4.120 -0.000 0.000 0.306 219 V C -1.183 174.864 176.094 -0.079 0.000 1.065 219 V CA -1.097 61.162 62.300 -0.067 0.000 0.894 219 V CB 2.065 33.837 31.823 -0.085 0.000 1.004 219 V HN 0.681 nan 8.190 nan 0.000 0.424 220 D N 3.297 123.662 120.400 -0.057 0.000 2.460 220 D HA 0.355 4.995 4.640 -0.000 0.000 0.232 220 D C -0.296 175.979 176.300 -0.042 0.000 1.079 220 D CA -0.473 53.492 54.000 -0.060 0.000 0.864 220 D CB 2.081 42.860 40.800 -0.034 0.000 1.048 220 D HN 0.472 nan 8.370 nan 0.000 0.523 221 K N 2.181 122.542 120.400 -0.064 0.000 2.264 221 K HA 0.145 4.465 4.320 -0.000 0.000 0.277 221 K C -0.064 176.551 176.600 0.025 0.000 1.067 221 K CA -0.561 55.712 56.287 -0.023 0.000 0.900 221 K CB 0.572 33.042 32.500 -0.049 0.000 1.124 221 K HN 0.015 nan 8.250 nan 0.000 0.469 222 K N 5.436 125.876 120.400 0.067 0.000 2.412 222 K HA 0.067 4.386 4.320 -0.000 0.000 0.281 222 K C 0.129 176.835 176.600 0.177 0.000 1.027 222 K CA -0.282 56.081 56.287 0.127 0.000 0.989 222 K CB 0.391 32.963 32.500 0.120 0.000 0.935 222 K HN 0.547 nan 8.250 nan 0.000 0.475 227 P HA -0.014 nan 4.420 nan 0.000 0.215 227 P C 0.060 177.459 177.300 0.165 0.000 1.157 227 P CA 2.743 65.976 63.100 0.222 0.000 0.868 227 P CB 0.183 31.866 31.700 -0.029 0.000 0.788 228 R N 0.000 120.564 120.500 0.107 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 nan 56.100 nan 0.000 0.921 228 R CB 0.000 nan 30.300 nan 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535