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 2ouk_1_A DATA FIRST_RESID -1 DATA SEQUENCE LQMIDVHQLK KSFGSLEVLK GINVHIREGE VVVVIGPSGS GKSTFLRCLN DATA SEQUENCE LLEDFDEGEI IIDGINLKAK DTNLNKVREE VGMVFQRFNL FPHMTVLNNI DATA SEQUENCE TLAPMKVRKW PREKAEAKAM ELLDKVGLKD KAHAYPDSLS GGQAQRVAIA DATA SEQUENCE RALAMEPKIM LFDEPTSALD PEMVGEVLSV MKQLANEGMT MVVVTHEMGF DATA SEQUENCE AREVGDRVLF MDGGYIIEEG KPEDLFDRPQ HERTKAFLSK VF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.887 176.870 0.029 0.000 1.165 -1 L CA 0.000 54.854 54.840 0.024 0.000 0.813 -1 L CB 0.000 42.071 42.059 0.020 0.000 0.961 0 Q N 1.718 121.540 119.800 0.038 0.000 2.283 0 Q HA 0.035 4.394 4.340 0.031 0.000 0.301 0 Q C 0.589 176.604 176.000 0.025 0.000 1.063 0 Q CA 0.110 55.940 55.803 0.044 0.000 0.952 0 Q CB 1.207 29.988 28.738 0.072 0.000 1.166 0 Q HN 0.693 nan 8.270 nan 0.000 0.381 1 M N 3.013 122.627 119.600 0.023 0.000 2.132 1 M HA 0.045 4.544 4.480 0.031 0.000 0.263 1 M C 0.038 176.334 176.300 -0.007 0.000 1.065 1 M CA 1.605 56.911 55.300 0.011 0.000 1.122 1 M CB 0.538 33.149 32.600 0.018 0.000 1.365 1 M HN 0.525 nan 8.290 nan 0.000 0.411 2 I N 0.053 120.616 120.570 -0.011 0.000 2.468 2 I HA 0.236 4.425 4.170 0.031 0.000 0.285 2 I C -1.102 174.961 176.117 -0.091 0.000 1.039 2 I CA -0.724 60.548 61.300 -0.047 0.000 1.074 2 I CB 1.715 39.694 38.000 -0.036 0.000 1.228 2 I HN -0.109 nan 8.210 nan 0.000 0.436 3 D N 7.045 127.367 120.400 -0.131 0.000 2.440 3 D HA 0.354 5.013 4.640 0.031 0.000 0.252 3 D C -1.318 174.830 176.300 -0.254 0.000 1.180 3 D CA -0.207 53.648 54.000 -0.242 0.000 0.894 3 D CB 1.847 42.607 40.800 -0.067 0.000 1.111 3 D HN 0.093 nan 8.370 nan 0.000 0.544 4 V N 4.271 123.952 119.914 -0.388 0.000 2.384 4 V HA 0.297 4.435 4.120 0.031 0.000 0.287 4 V C -0.497 175.557 176.094 -0.066 0.000 1.020 4 V CA -0.715 61.478 62.300 -0.179 0.000 0.850 4 V CB 1.476 33.265 31.823 -0.057 0.000 0.987 4 V HN 0.522 nan 8.190 nan 0.000 0.436 5 H N 4.448 123.485 119.070 -0.055 0.000 2.589 5 H HA 0.388 4.959 4.556 0.026 0.000 0.335 5 H C 0.129 175.474 175.328 0.030 0.000 1.019 5 H CA -0.352 55.725 56.048 0.048 0.000 1.213 5 H CB 1.110 30.922 29.762 0.084 0.000 1.472 5 H HN 0.576 nan 8.280 nan 0.000 0.508 6 Q N 2.779 122.333 119.800 -0.410 0.000 2.406 6 Q HA -0.217 4.142 4.340 0.031 0.000 0.339 6 Q C -0.713 175.204 176.000 -0.138 0.000 1.337 6 Q CA 0.440 56.059 55.803 -0.307 0.000 0.985 6 Q CB -1.210 27.266 28.738 -0.436 0.000 1.216 6 Q HN 0.546 nan 8.270 nan 0.000 0.415 7 L N 0.672 121.832 121.223 -0.105 0.000 2.410 7 L HA 0.168 4.527 4.340 0.031 0.000 0.273 7 L C 0.132 176.965 176.870 -0.062 0.000 1.144 7 L CA 0.992 55.782 54.840 -0.084 0.000 0.863 7 L CB 0.508 42.499 42.059 -0.113 0.000 1.140 7 L HN 0.096 nan 8.230 nan 0.000 0.463 8 K N 4.116 124.515 120.400 -0.002 0.000 2.427 8 K HA 0.566 4.905 4.320 0.031 0.000 0.252 8 K C -1.349 175.252 176.600 0.002 0.000 0.931 8 K CA -1.115 55.153 56.287 -0.031 0.000 0.793 8 K CB 2.277 34.756 32.500 -0.035 0.000 1.211 8 K HN 0.340 nan 8.250 nan 0.000 0.426 9 K N 0.849 121.212 120.400 -0.062 0.000 2.501 9 K HA 0.459 4.798 4.320 0.031 0.000 0.252 9 K C -1.629 174.863 176.600 -0.180 0.000 0.934 9 K CA -0.373 55.844 56.287 -0.116 0.000 0.797 9 K CB 2.102 34.528 32.500 -0.124 0.000 1.270 9 K HN 0.471 nan 8.250 nan 0.000 0.431 10 S N 2.937 118.488 115.700 -0.249 0.000 2.541 10 S HA 0.601 5.090 4.470 0.031 0.000 0.280 10 S C -1.565 172.864 174.600 -0.284 0.000 1.112 10 S CA -0.560 57.526 58.200 -0.189 0.000 0.925 10 S CB 0.487 63.635 63.200 -0.087 0.000 1.067 10 S HN 0.420 nan 8.310 nan 0.000 0.479 11 F N 2.728 122.677 119.950 -0.003 0.000 2.311 11 F HA 0.559 5.107 4.527 0.036 0.000 0.371 11 F C 1.201 176.998 175.800 -0.005 0.000 1.083 11 F CA 0.295 58.294 58.000 -0.002 0.000 1.113 11 F CB 0.672 39.672 39.000 0.000 0.000 1.349 11 F HN 0.938 nan 8.300 nan 0.000 0.470 12 G N 2.158 111.041 108.800 0.138 0.000 2.561 12 G HA2 -0.377 3.602 3.960 0.031 0.000 0.289 12 G HA3 -0.377 3.602 3.960 0.031 0.000 0.289 12 G C 1.205 176.138 174.900 0.055 0.000 1.169 12 G CA 0.469 45.619 45.100 0.082 0.000 0.980 12 G HN 0.899 nan 8.290 nan 0.000 0.550 13 S N -0.083 115.647 115.700 0.051 0.000 2.593 13 S HA 0.449 4.938 4.470 0.031 0.000 0.217 13 S C 1.003 175.627 174.600 0.041 0.000 0.966 13 S CA 0.939 59.159 58.200 0.034 0.000 0.914 13 S CB 0.166 63.382 63.200 0.026 0.000 0.776 13 S HN 1.004 nan 8.310 nan 0.000 0.523 14 L N 2.141 123.406 121.223 0.071 0.000 2.264 14 L HA 0.471 4.830 4.340 0.031 0.000 0.289 14 L C -0.369 176.550 176.870 0.081 0.000 1.044 14 L CA -0.376 54.512 54.840 0.080 0.000 0.807 14 L CB 1.344 43.469 42.059 0.110 0.000 1.192 14 L HN 0.231 nan 8.230 nan 0.000 0.425 15 E N 3.768 123.986 120.200 0.030 0.000 2.035 15 E HA 0.166 4.535 4.350 0.031 0.000 0.271 15 E C 0.391 176.980 176.600 -0.017 0.000 0.953 15 E CA -0.458 55.934 56.400 -0.014 0.000 0.777 15 E CB 1.359 31.030 29.700 -0.047 0.000 1.104 15 E HN 0.636 nan 8.360 nan 0.000 0.408 16 V N 4.905 124.830 119.914 0.019 0.000 2.307 16 V HA -0.113 4.026 4.120 0.031 0.000 0.245 16 V C 0.989 177.046 176.094 -0.061 0.000 1.045 16 V CA 1.083 63.403 62.300 0.033 0.000 1.024 16 V CB -0.296 31.619 31.823 0.154 0.000 0.651 16 V HN 0.630 nan 8.190 nan 0.000 0.449 17 L N 0.605 121.771 121.223 -0.094 0.000 2.322 17 L HA 0.443 4.801 4.340 0.031 0.000 0.281 17 L C 0.308 177.045 176.870 -0.222 0.000 1.014 17 L CA -0.200 54.547 54.840 -0.155 0.000 0.815 17 L CB 1.592 43.599 42.059 -0.086 0.000 1.247 17 L HN 0.083 nan 8.230 nan 0.000 0.421 18 K N 2.221 122.386 120.400 -0.392 0.000 2.792 18 K HA 0.375 4.714 4.320 0.031 0.000 0.207 18 K C 0.194 176.553 176.600 -0.402 0.000 1.103 18 K CA -0.123 55.902 56.287 -0.437 0.000 1.048 18 K CB 1.372 33.507 32.500 -0.609 0.000 0.777 18 K HN 0.890 nan 8.250 nan 0.000 0.468 19 G N 1.847 110.490 108.800 -0.261 0.000 2.614 19 G HA2 -0.050 3.928 3.960 0.031 0.000 0.223 19 G HA3 -0.050 3.928 3.960 0.031 0.000 0.223 19 G C -0.611 174.232 174.900 -0.095 0.000 1.171 19 G CA -0.883 44.141 45.100 -0.127 0.000 0.938 19 G HN 0.065 nan 8.290 nan 0.000 0.561 20 I N 0.972 121.468 120.570 -0.124 0.000 2.396 20 I HA 0.423 4.611 4.170 0.031 0.000 0.292 20 I C -0.257 175.816 176.117 -0.074 0.000 0.999 20 I CA -0.791 60.434 61.300 -0.124 0.000 1.310 20 I CB 1.402 39.288 38.000 -0.189 0.000 1.404 20 I HN 0.197 nan 8.210 nan 0.000 0.496 21 N N 5.606 124.284 118.700 -0.037 0.000 2.504 21 N HA 0.457 5.216 4.740 0.031 0.000 0.280 21 N C -1.182 174.381 175.510 0.088 0.000 1.052 21 N CA -0.196 52.894 53.050 0.067 0.000 0.887 21 N CB 2.771 41.334 38.487 0.127 0.000 1.323 21 N HN 0.198 nan 8.380 nan 0.000 0.509 22 V N 2.455 122.394 119.914 0.042 0.000 2.686 22 V HA 0.375 4.514 4.120 0.031 0.000 0.306 22 V C -1.173 174.829 176.094 -0.153 0.000 1.065 22 V CA -0.644 61.684 62.300 0.048 0.000 0.894 22 V CB 1.980 33.847 31.823 0.074 0.000 1.004 22 V HN 0.613 nan 8.190 nan 0.000 0.424 23 H N 4.181 123.287 119.070 0.061 0.000 2.970 23 H HA 0.629 5.205 4.556 0.034 0.000 0.315 23 H C -0.758 174.600 175.328 0.050 0.000 0.992 23 H CA -0.250 55.830 56.048 0.054 0.000 1.363 23 H CB 1.295 31.082 29.762 0.042 0.000 1.532 23 H HN 0.514 nan 8.280 nan 0.000 0.514 24 I N 3.880 124.505 120.570 0.092 0.000 2.378 24 I HA 0.394 4.583 4.170 0.031 0.000 0.291 24 I C 0.251 176.407 176.117 0.065 0.000 0.992 24 I CA -0.859 60.489 61.300 0.080 0.000 1.154 24 I CB 1.322 39.364 38.000 0.070 0.000 1.315 24 I HN 0.507 nan 8.210 nan 0.000 0.448 25 R N 4.226 124.764 120.500 0.063 0.000 2.596 25 R HA 0.460 4.819 4.340 0.031 0.000 0.267 25 R C -0.179 176.146 176.300 0.042 0.000 1.026 25 R CA -0.781 55.349 56.100 0.050 0.000 1.087 25 R CB 1.095 31.424 30.300 0.047 0.000 1.132 25 R HN 0.548 nan 8.270 nan 0.000 0.531 26 E N -0.082 120.139 120.200 0.036 0.000 2.481 26 E HA 0.039 4.408 4.350 0.031 0.000 0.263 26 E C 0.566 177.186 176.600 0.034 0.000 0.992 26 E CA 1.525 57.945 56.400 0.033 0.000 0.938 26 E CB 0.146 29.864 29.700 0.029 0.000 0.933 26 E HN 0.819 nan 8.360 nan 0.000 0.453 27 G N 3.211 112.033 108.800 0.037 0.000 2.212 27 G HA2 -0.334 3.645 3.960 0.031 0.000 0.266 27 G HA3 -0.334 3.645 3.960 0.031 0.000 0.266 27 G C 0.124 175.046 174.900 0.036 0.000 0.978 27 G CA 0.435 45.556 45.100 0.035 0.000 0.632 27 G HN 0.619 nan 8.290 nan 0.000 0.537 28 E N -0.086 120.139 120.200 0.042 0.000 2.354 28 E HA 0.426 4.795 4.350 0.031 0.000 0.269 28 E C -0.228 176.405 176.600 0.055 0.000 1.036 28 E CA -0.255 56.171 56.400 0.043 0.000 0.876 28 E CB 1.473 31.203 29.700 0.049 0.000 1.009 28 E HN 0.094 nan 8.360 nan 0.000 0.416 29 V N 4.764 124.705 119.914 0.046 0.000 2.293 29 V HA 0.155 4.294 4.120 0.031 0.000 0.275 29 V C -0.300 175.834 176.094 0.067 0.000 1.021 29 V CA -0.578 61.757 62.300 0.058 0.000 0.815 29 V CB 1.294 33.128 31.823 0.019 0.000 1.025 29 V HN 0.358 nan 8.190 nan 0.000 0.448 30 V N 6.031 126.003 119.914 0.097 0.000 2.370 30 V HA 0.441 4.580 4.120 0.031 0.000 0.279 30 V C 0.050 176.225 176.094 0.135 0.000 1.029 30 V CA -0.512 61.850 62.300 0.104 0.000 0.870 30 V CB 1.911 33.798 31.823 0.108 0.000 0.984 30 V HN 0.544 nan 8.190 nan 0.000 0.451 31 V N 5.937 125.930 119.914 0.132 0.000 2.427 31 V HA 0.479 4.618 4.120 0.031 0.000 0.286 31 V C -0.116 176.062 176.094 0.140 0.000 1.034 31 V CA -0.501 61.898 62.300 0.165 0.000 0.893 31 V CB 1.975 33.921 31.823 0.205 0.000 0.982 31 V HN 0.610 nan 8.190 nan 0.000 0.452 32 V N 6.283 126.280 119.914 0.137 0.000 2.417 32 V HA 0.595 4.734 4.120 0.031 0.000 0.291 32 V C -0.248 175.909 176.094 0.105 0.000 1.024 32 V CA -0.485 61.876 62.300 0.101 0.000 0.861 32 V CB 1.622 33.501 31.823 0.094 0.000 0.985 32 V HN 0.757 nan 8.190 nan 0.000 0.436 33 I N 1.742 122.394 120.570 0.136 0.000 3.042 33 I HA 1.096 5.285 4.170 0.031 0.000 0.310 33 I C -0.112 176.080 176.117 0.124 0.000 1.117 33 I CA -0.718 60.696 61.300 0.189 0.000 1.003 33 I CB 1.799 40.044 38.000 0.408 0.000 1.228 33 I HN 0.845 nan 8.210 nan 0.000 0.443 34 G N 2.726 111.509 108.800 -0.028 0.000 2.350 34 G HA2 0.340 4.319 3.960 0.031 0.000 0.304 34 G HA3 0.340 4.319 3.960 0.031 0.000 0.304 34 G C -3.473 171.227 174.900 -0.334 0.000 1.421 34 G CA -0.659 44.150 45.100 -0.485 0.000 0.934 34 G HN 0.698 nan 8.290 nan 0.000 0.632 35 P HA 0.377 nan 4.420 nan 0.000 0.274 35 P C 0.557 177.888 177.300 0.052 0.000 1.237 35 P CA 0.027 63.135 63.100 0.013 0.000 0.793 35 P CB 1.403 33.123 31.700 0.034 0.000 0.977 36 S N 0.185 115.956 115.700 0.117 0.000 2.559 36 S HA 0.276 4.765 4.470 0.031 0.000 0.282 36 S C 1.495 176.124 174.600 0.048 0.000 1.336 36 S CA 1.114 59.371 58.200 0.094 0.000 1.037 36 S CB -1.287 61.969 63.200 0.093 0.000 0.853 36 S HN 0.930 nan 8.310 nan 0.000 0.523 37 G N 2.549 111.373 108.800 0.040 0.000 2.168 37 G HA2 -0.270 3.709 3.960 0.031 0.000 0.263 37 G HA3 -0.270 3.709 3.960 0.031 0.000 0.263 37 G C 0.946 175.846 174.900 -0.001 0.000 0.977 37 G CA 0.740 45.854 45.100 0.024 0.000 0.659 37 G HN 0.801 nan 8.290 nan 0.000 0.533 38 S N -0.490 115.196 115.700 -0.022 0.000 2.453 38 S HA 0.332 4.821 4.470 0.031 0.000 0.231 38 S C 2.145 176.704 174.600 -0.067 0.000 1.005 38 S CA 1.605 59.756 58.200 -0.081 0.000 0.949 38 S CB -0.159 62.955 63.200 -0.143 0.000 0.774 38 S HN 2.240 nan 8.310 nan 0.000 0.510 39 G N 1.250 110.046 108.800 -0.007 0.000 2.131 39 G HA2 -0.222 3.757 3.960 0.031 0.000 0.201 39 G HA3 -0.222 3.757 3.960 0.031 0.000 0.201 39 G C 0.679 175.618 174.900 0.064 0.000 1.000 39 G CA 0.382 45.501 45.100 0.032 0.000 0.680 39 G HN 0.437 nan 8.290 nan 0.000 0.514 40 K N 0.346 120.777 120.400 0.053 0.000 2.002 40 K HA -0.013 4.326 4.320 0.031 0.000 0.209 40 K C 2.602 179.301 176.600 0.164 0.000 1.048 40 K CA 1.652 57.997 56.287 0.096 0.000 0.930 40 K CB -0.272 32.263 32.500 0.057 0.000 0.714 40 K HN 0.295 nan 8.250 nan 0.000 0.438 41 S N 0.571 116.348 115.700 0.129 0.000 2.383 41 S HA -0.102 4.387 4.470 0.031 0.000 0.227 41 S C 2.029 176.711 174.600 0.137 0.000 1.026 41 S CA 1.528 59.805 58.200 0.129 0.000 0.981 41 S CB -0.275 62.996 63.200 0.119 0.000 0.818 41 S HN 0.335 nan 8.310 nan 0.000 0.472 42 T N 1.956 116.606 114.554 0.159 0.000 2.746 42 T HA -0.067 4.302 4.350 0.031 0.000 0.267 42 T C 1.428 176.212 174.700 0.141 0.000 1.039 42 T CA 1.193 63.398 62.100 0.175 0.000 1.142 42 T CB -0.444 68.550 68.868 0.210 0.000 0.866 42 T HN 0.427 nan 8.240 nan 0.000 0.444 43 F N 2.017 121.968 119.950 0.000 0.000 2.065 43 F HA -0.094 4.453 4.527 0.034 0.000 0.298 43 F C 1.953 177.732 175.800 -0.036 0.000 1.112 43 F CA 1.153 59.128 58.000 -0.042 0.000 1.212 43 F CB -0.736 38.232 39.000 -0.053 0.000 0.975 43 F HN 0.055 nan 8.300 nan 0.000 0.476 44 L N 0.031 121.152 121.223 -0.169 0.000 2.012 44 L HA -0.248 4.111 4.340 0.031 0.000 0.210 44 L C 2.639 179.384 176.870 -0.208 0.000 1.073 44 L CA 1.833 56.509 54.840 -0.273 0.000 0.748 44 L CB -0.686 41.330 42.059 -0.070 0.000 0.891 44 L HN 0.110 nan 8.230 nan 0.000 0.431 45 R N -1.311 119.150 120.500 -0.064 0.000 2.237 45 R HA -0.106 4.253 4.340 0.031 0.000 0.219 45 R C 2.241 178.521 176.300 -0.034 0.000 1.080 45 R CA 0.980 57.078 56.100 -0.002 0.000 0.995 45 R CB -0.439 29.914 30.300 0.088 0.000 0.875 45 R HN 0.416 nan 8.270 nan 0.000 0.462 46 C N 0.280 119.518 119.300 -0.103 0.000 2.467 46 C HA 0.081 4.560 4.460 0.031 0.000 0.279 46 C C 2.307 177.186 174.990 -0.186 0.000 1.347 46 C CA 0.231 59.187 59.018 -0.102 0.000 1.748 46 C CB -0.589 27.050 27.740 -0.168 0.000 1.977 46 C HN 0.452 nan 8.230 nan 0.000 0.501 47 L N 2.188 123.229 121.223 -0.303 0.000 2.201 47 L HA -0.062 4.297 4.340 0.031 0.000 0.212 47 L C 1.444 178.220 176.870 -0.157 0.000 1.105 47 L CA 1.324 55.989 54.840 -0.291 0.000 0.775 47 L CB -0.541 41.280 42.059 -0.396 0.000 0.913 47 L HN 0.583 nan 8.230 nan 0.000 0.440 48 N N -0.478 118.156 118.700 -0.109 0.000 2.480 48 N HA 0.115 4.874 4.740 0.031 0.000 0.281 48 N C 0.526 176.029 175.510 -0.011 0.000 1.381 48 N CA -0.343 52.672 53.050 -0.059 0.000 0.903 48 N CB 0.146 38.592 38.487 -0.069 0.000 1.274 48 N HN 0.195 nan 8.380 nan 0.000 0.505 49 L N -0.641 120.588 121.223 0.010 0.000 4.625 49 L HA -0.278 4.080 4.340 0.031 0.000 0.428 49 L C 1.040 177.938 176.870 0.045 0.000 1.129 49 L CA 0.461 55.326 54.840 0.041 0.000 0.978 49 L CB -1.476 40.601 42.059 0.031 0.000 2.043 49 L HN 0.270 nan 8.230 nan 0.000 0.847 50 L N -0.607 120.646 121.223 0.049 0.000 2.217 50 L HA -0.020 4.339 4.340 0.031 0.000 0.211 50 L C 1.175 178.090 176.870 0.076 0.000 1.107 50 L CA 1.080 55.960 54.840 0.066 0.000 0.783 50 L CB 0.022 42.140 42.059 0.098 0.000 0.919 50 L HN 0.258 nan 8.230 nan 0.000 0.442 51 E N 0.238 120.488 120.200 0.083 0.000 2.288 51 E HA 0.171 4.540 4.350 0.031 0.000 0.268 51 E C -1.200 175.463 176.600 0.105 0.000 0.885 51 E CA -0.914 55.547 56.400 0.101 0.000 0.767 51 E CB 1.325 31.101 29.700 0.128 0.000 1.220 51 E HN 0.104 nan 8.360 nan 0.000 0.427 52 D N 2.191 122.631 120.400 0.067 0.000 2.388 52 D HA 0.360 5.019 4.640 0.031 0.000 0.254 52 D C -0.322 176.036 176.300 0.097 0.000 1.111 52 D CA -0.450 53.580 54.000 0.049 0.000 0.993 52 D CB 0.832 41.589 40.800 -0.071 0.000 1.118 52 D HN 0.353 nan 8.370 nan 0.000 0.502 53 F N -2.292 117.602 119.950 -0.093 0.000 2.603 53 F HA 0.425 4.948 4.527 -0.006 0.000 0.317 53 F C 0.212 175.955 175.800 -0.095 0.000 1.066 53 F CA -0.976 56.958 58.000 -0.109 0.000 0.941 53 F CB 1.434 40.387 39.000 -0.078 0.000 1.291 53 F HN 0.006 nan 8.300 nan 0.000 0.472 54 D N 0.193 120.598 120.400 0.009 0.000 2.216 54 D HA 0.081 4.740 4.640 0.031 0.000 0.208 54 D C -0.084 176.212 176.300 -0.007 0.000 0.960 54 D CA 1.055 55.017 54.000 -0.063 0.000 0.861 54 D CB 0.339 41.104 40.800 -0.057 0.000 0.985 54 D HN 0.696 nan 8.370 nan 0.000 0.493 55 E N -0.722 119.554 120.200 0.126 0.000 2.410 55 E HA 0.521 4.890 4.350 0.031 0.000 0.269 55 E C 0.033 176.780 176.600 0.246 0.000 0.937 55 E CA -0.860 55.617 56.400 0.128 0.000 0.793 55 E CB 2.739 32.466 29.700 0.046 0.000 1.314 55 E HN 0.073 nan 8.360 nan 0.000 0.447 56 G N 1.125 110.024 108.800 0.166 0.000 2.782 56 G HA2 -0.202 3.777 3.960 0.031 0.000 0.228 56 G HA3 -0.202 3.777 3.960 0.031 0.000 0.228 56 G C -0.845 174.230 174.900 0.291 0.000 1.372 56 G CA 0.054 45.246 45.100 0.154 0.000 0.862 56 G HN 0.677 nan 8.290 nan 0.000 0.547 57 E N -1.546 118.777 120.200 0.205 0.000 2.343 57 E HA 0.772 5.141 4.350 0.031 0.000 0.270 57 E C -0.741 175.869 176.600 0.018 0.000 0.895 57 E CA -1.254 55.270 56.400 0.207 0.000 0.767 57 E CB 2.256 32.064 29.700 0.180 0.000 1.248 57 E HN 0.702 nan 8.360 nan 0.000 0.440 58 I N 2.401 122.961 120.570 -0.015 0.000 2.478 58 I HA 0.340 4.529 4.170 0.031 0.000 0.287 58 I C -1.296 174.803 176.117 -0.030 0.000 1.042 58 I CA -1.027 60.195 61.300 -0.130 0.000 1.067 58 I CB 1.518 39.314 38.000 -0.340 0.000 1.233 58 I HN 0.497 nan 8.210 nan 0.000 0.431 59 I N 7.347 127.893 120.570 -0.041 0.000 2.410 59 I HA 0.354 4.543 4.170 0.031 0.000 0.286 59 I C -0.431 175.665 176.117 -0.035 0.000 1.009 59 I CA -0.332 60.958 61.300 -0.016 0.000 1.111 59 I CB 1.451 39.452 38.000 0.001 0.000 1.262 59 I HN 0.258 nan 8.210 nan 0.000 0.443 60 I N 5.277 125.830 120.570 -0.029 0.000 2.307 60 I HA 0.198 4.387 4.170 0.031 0.000 0.289 60 I C 0.393 176.501 176.117 -0.016 0.000 1.021 60 I CA -0.390 60.889 61.300 -0.034 0.000 1.224 60 I CB 0.415 38.389 38.000 -0.044 0.000 1.376 60 I HN 0.651 nan 8.210 nan 0.000 0.470 61 D N 5.804 126.198 120.400 -0.010 0.000 2.755 61 D HA -0.192 4.467 4.640 0.031 0.000 0.227 61 D C 1.314 177.617 176.300 0.004 0.000 1.211 61 D CA 1.545 55.546 54.000 0.001 0.000 0.663 61 D CB -0.549 40.252 40.800 0.002 0.000 0.983 61 D HN 1.103 nan 8.370 nan 0.000 0.407 62 G N -0.165 108.639 108.800 0.006 0.000 2.284 62 G HA2 -0.325 3.654 3.960 0.031 0.000 0.247 62 G HA3 -0.325 3.654 3.960 0.031 0.000 0.247 62 G C 0.594 175.499 174.900 0.009 0.000 1.012 62 G CA 0.123 45.228 45.100 0.009 0.000 0.618 62 G HN 0.641 nan 8.290 nan 0.000 0.521 63 I N 2.202 122.775 120.570 0.006 0.000 2.322 63 I HA 0.186 4.375 4.170 0.031 0.000 0.292 63 I C 0.398 176.525 176.117 0.017 0.000 1.060 63 I CA -0.678 60.628 61.300 0.009 0.000 1.309 63 I CB 0.802 38.804 38.000 0.005 0.000 1.415 63 I HN 0.136 nan 8.210 nan 0.000 0.492 64 N N 7.188 125.904 118.700 0.027 0.000 2.420 64 N HA 0.099 4.858 4.740 0.031 0.000 0.262 64 N C 0.823 176.370 175.510 0.061 0.000 1.144 64 N CA 0.022 53.100 53.050 0.047 0.000 0.952 64 N CB 1.167 39.682 38.487 0.047 0.000 1.081 64 N HN 0.623 nan 8.380 nan 0.000 0.480 65 L N 2.967 124.248 121.223 0.097 0.000 2.353 65 L HA -0.095 4.264 4.340 0.031 0.000 0.220 65 L C 1.535 178.469 176.870 0.106 0.000 1.133 65 L CA 1.025 55.938 54.840 0.121 0.000 0.798 65 L CB -0.090 42.086 42.059 0.195 0.000 0.922 65 L HN 0.488 nan 8.230 nan 0.000 0.445 66 K N -0.194 120.262 120.400 0.092 0.000 2.373 66 K HA 0.255 4.593 4.320 0.031 0.000 0.202 66 K C 0.647 177.247 176.600 0.001 0.000 1.025 66 K CA -0.279 56.012 56.287 0.007 0.000 1.115 66 K CB 0.680 33.153 32.500 -0.045 0.000 0.858 66 K HN 0.122 nan 8.250 nan 0.000 0.525 67 A N 1.420 124.250 122.820 0.018 0.000 2.483 67 A HA 0.030 4.369 4.320 0.031 0.000 0.238 67 A C 0.709 178.292 177.584 -0.001 0.000 1.070 67 A CA 0.113 52.155 52.037 0.009 0.000 0.770 67 A CB 0.357 19.366 19.000 0.014 0.000 1.008 67 A HN 0.215 nan 8.150 nan 0.000 0.497 68 K N 0.423 120.820 120.400 -0.005 0.000 2.283 68 K HA -0.109 4.230 4.320 0.031 0.000 0.202 68 K C 0.475 177.072 176.600 -0.006 0.000 1.048 68 K CA 1.399 57.680 56.287 -0.009 0.000 0.948 68 K CB 0.073 32.568 32.500 -0.010 0.000 0.742 68 K HN 0.875 nan 8.250 nan 0.000 0.458 69 D N -0.152 120.246 120.400 -0.002 0.000 2.342 69 D HA -0.025 4.634 4.640 0.031 0.000 0.221 69 D C -0.158 176.142 176.300 -0.000 0.000 1.101 69 D CA 0.072 54.071 54.000 -0.001 0.000 0.837 69 D CB 0.094 40.894 40.800 0.000 0.000 0.938 69 D HN -0.232 nan 8.370 nan 0.000 0.508 70 T N 1.211 115.765 114.554 0.001 0.000 2.845 70 T HA 0.474 4.843 4.350 0.031 0.000 0.288 70 T C -0.177 174.523 174.700 0.000 0.000 0.980 70 T CA -0.552 61.550 62.100 0.004 0.000 1.071 70 T CB 1.071 69.946 68.868 0.012 0.000 0.941 70 T HN 0.452 nan 8.240 nan 0.000 0.487 71 N N 1.529 120.229 118.700 -0.001 0.000 2.591 71 N HA 0.289 5.047 4.740 0.031 0.000 0.263 71 N C 0.346 175.853 175.510 -0.004 0.000 1.308 71 N CA -0.949 52.099 53.050 -0.003 0.000 0.837 71 N CB 0.401 38.884 38.487 -0.006 0.000 1.548 71 N HN 0.279 nan 8.380 nan 0.000 0.493 72 L N 1.101 122.323 121.223 -0.003 0.000 2.054 72 L HA -0.225 4.134 4.340 0.031 0.000 0.220 72 L C 1.237 178.101 176.870 -0.011 0.000 1.081 72 L CA 2.114 56.952 54.840 -0.003 0.000 0.780 72 L CB -1.118 40.941 42.059 -0.001 0.000 0.893 72 L HN 0.793 nan 8.230 nan 0.000 0.438 73 N N -1.277 117.414 118.700 -0.016 0.000 2.223 73 N HA -0.228 4.531 4.740 0.031 0.000 0.185 73 N C 1.814 177.307 175.510 -0.028 0.000 1.016 73 N CA 1.079 54.114 53.050 -0.026 0.000 0.863 73 N CB -0.092 38.377 38.487 -0.029 0.000 0.983 73 N HN 0.391 nan 8.380 nan 0.000 0.429 74 K N 1.027 121.416 120.400 -0.019 0.000 2.057 74 K HA -0.059 4.280 4.320 0.031 0.000 0.206 74 K C 1.824 178.414 176.600 -0.017 0.000 1.050 74 K CA 0.782 57.059 56.287 -0.016 0.000 0.935 74 K CB 0.127 32.622 32.500 -0.009 0.000 0.715 74 K HN -0.054 nan 8.250 nan 0.000 0.439 75 V N 1.210 121.115 119.914 -0.015 0.000 2.379 75 V HA -0.163 3.976 4.120 0.031 0.000 0.245 75 V C 2.156 178.234 176.094 -0.028 0.000 1.044 75 V CA 1.583 63.872 62.300 -0.018 0.000 1.036 75 V CB -0.440 31.375 31.823 -0.013 0.000 0.664 75 V HN 0.311 nan 8.190 nan 0.000 0.453 76 R N -0.094 120.389 120.500 -0.029 0.000 2.249 76 R HA -0.159 4.200 4.340 0.031 0.000 0.230 76 R C 2.060 178.332 176.300 -0.047 0.000 1.121 76 R CA 1.211 57.289 56.100 -0.037 0.000 0.997 76 R CB -0.179 30.101 30.300 -0.035 0.000 0.867 76 R HN 0.638 nan 8.270 nan 0.000 0.465 77 E N -0.196 119.979 120.200 -0.043 0.000 2.371 77 E HA -0.099 4.270 4.350 0.031 0.000 0.194 77 E C 1.290 177.875 176.600 -0.026 0.000 1.012 77 E CA 0.533 56.906 56.400 -0.044 0.000 0.860 77 E CB 0.338 30.015 29.700 -0.038 0.000 0.811 77 E HN 0.280 nan 8.360 nan 0.000 0.502 78 E N -0.120 120.065 120.200 -0.025 0.000 2.330 78 E HA 0.072 4.441 4.350 0.031 0.000 0.200 78 E C 0.257 176.839 176.600 -0.030 0.000 0.922 78 E CA 0.360 56.749 56.400 -0.019 0.000 0.935 78 E CB 1.060 30.750 29.700 -0.017 0.000 0.917 78 E HN -0.032 nan 8.360 nan 0.000 0.491 79 V N 0.607 120.494 119.914 -0.045 0.000 2.604 79 V HA 0.717 4.856 4.120 0.031 0.000 0.305 79 V C 0.284 176.326 176.094 -0.087 0.000 1.043 79 V CA -0.863 61.397 62.300 -0.067 0.000 0.888 79 V CB 1.760 33.537 31.823 -0.078 0.000 0.995 79 V HN 0.107 nan 8.190 nan 0.000 0.429 80 G N 3.010 111.738 108.800 -0.121 0.000 2.454 80 G HA2 0.784 4.763 3.960 0.031 0.000 0.329 80 G HA3 0.784 4.763 3.960 0.031 0.000 0.329 80 G C -1.127 173.608 174.900 -0.275 0.000 1.177 80 G CA -0.722 44.282 45.100 -0.161 0.000 0.951 80 G HN 0.689 nan 8.290 nan 0.000 0.485 81 M N 1.409 120.806 119.600 -0.338 0.000 2.433 81 M HA 0.619 5.118 4.480 0.031 0.000 0.290 81 M C -1.746 174.126 176.300 -0.713 0.000 1.173 81 M CA -0.667 54.285 55.300 -0.580 0.000 0.905 81 M CB 2.462 34.686 32.600 -0.627 0.000 1.692 81 M HN 0.306 nan 8.290 nan 0.000 0.462 82 V N 4.601 124.014 119.914 -0.835 0.000 2.540 82 V HA 0.589 4.728 4.120 0.031 0.000 0.302 82 V C -0.999 174.759 176.094 -0.560 0.000 1.035 82 V CA -0.416 61.552 62.300 -0.554 0.000 0.873 82 V CB 1.796 33.365 31.823 -0.423 0.000 0.992 82 V HN 0.762 nan 8.190 nan 0.000 0.428 83 F N 1.270 121.226 119.950 0.010 0.000 2.509 83 F HA 0.412 4.956 4.527 0.029 0.000 0.334 83 F C 1.473 177.326 175.800 0.089 0.000 1.060 83 F CA -0.543 57.478 58.000 0.036 0.000 0.997 83 F CB 1.203 40.206 39.000 0.006 0.000 1.271 83 F HN 0.460 nan 8.300 nan 0.000 0.488 84 Q N 0.101 120.071 119.800 0.283 0.000 2.124 84 Q HA -0.011 4.348 4.340 0.031 0.000 0.202 84 Q C 0.120 176.198 176.000 0.129 0.000 0.977 84 Q CA 1.414 57.332 55.803 0.191 0.000 0.850 84 Q CB 0.197 29.018 28.738 0.138 0.000 0.901 84 Q HN 0.472 nan 8.270 nan 0.000 0.429 85 R N 1.144 121.675 120.500 0.052 0.000 2.335 85 R HA 0.211 4.570 4.340 0.031 0.000 0.302 85 R C -1.011 175.153 176.300 -0.227 0.000 1.147 85 R CA -0.574 55.395 56.100 -0.219 0.000 1.111 85 R CB 0.501 30.672 30.300 -0.214 0.000 1.122 85 R HN 0.063 nan 8.270 nan 0.000 0.557 86 F N 0.551 120.536 119.950 0.058 0.000 2.506 86 F HA 0.290 4.836 4.527 0.030 0.000 0.351 86 F C 0.216 176.007 175.800 -0.016 0.000 1.136 86 F CA -0.802 57.222 58.000 0.040 0.000 1.298 86 F CB 0.380 39.402 39.000 0.037 0.000 1.145 86 F HN 0.261 nan 8.300 nan 0.000 0.593 87 N N 2.727 121.483 118.700 0.093 0.000 2.397 87 N HA 0.598 5.356 4.740 0.031 0.000 0.291 87 N C -1.907 173.549 175.510 -0.091 0.000 1.065 87 N CA -0.544 52.491 53.050 -0.026 0.000 0.884 87 N CB 1.343 39.756 38.487 -0.124 0.000 1.551 87 N HN 0.755 nan 8.380 nan 0.000 0.487 88 L N 1.825 123.012 121.223 -0.060 0.000 2.323 88 L HA 0.634 4.993 4.340 0.031 0.000 0.265 88 L C -0.811 176.012 176.870 -0.078 0.000 1.012 88 L CA -1.015 53.747 54.840 -0.129 0.000 0.820 88 L CB 1.407 43.484 42.059 0.030 0.000 1.334 88 L HN 0.425 nan 8.230 nan 0.000 0.427 89 F N 2.404 122.448 119.950 0.156 0.000 2.390 89 F HA 0.294 4.840 4.527 0.030 0.000 0.361 89 F C -1.385 174.577 175.800 0.271 0.000 1.124 89 F CA -2.264 55.881 58.000 0.241 0.000 1.149 89 F CB 0.492 39.605 39.000 0.189 0.000 1.160 89 F HN 0.260 nan 8.300 nan 0.000 0.501 90 P HA -0.088 nan 4.420 nan 0.000 0.241 90 P C 0.658 178.040 177.300 0.136 0.000 1.191 90 P CA 1.134 64.355 63.100 0.201 0.000 0.771 90 P CB 0.008 31.729 31.700 0.034 0.000 0.929 91 H N -0.016 119.159 119.070 0.174 0.000 2.495 91 H HA 0.118 4.693 4.556 0.032 0.000 0.287 91 H C 1.486 176.915 175.328 0.168 0.000 1.033 91 H CA 0.677 56.774 56.048 0.081 0.000 1.307 91 H CB -0.587 29.191 29.762 0.027 0.000 1.401 91 H HN 0.291 nan 8.280 nan 0.000 0.555 92 M N -0.927 118.937 119.600 0.440 0.000 2.690 92 M HA 0.454 4.953 4.480 0.031 0.000 0.302 92 M C -0.143 176.404 176.300 0.411 0.000 1.234 92 M CA -1.133 54.420 55.300 0.422 0.000 0.853 92 M CB 2.119 34.877 32.600 0.264 0.000 1.748 92 M HN -0.022 nan 8.290 nan 0.000 0.469 93 T N -0.821 113.830 114.554 0.160 0.000 2.802 93 T HA 0.209 4.578 4.350 0.031 0.000 0.305 93 T C 1.161 175.841 174.700 -0.034 0.000 1.053 93 T CA -0.678 61.314 62.100 -0.181 0.000 1.058 93 T CB 0.743 69.483 68.868 -0.215 0.000 0.988 93 T HN 0.522 nan 8.240 nan 0.000 0.539 94 V N 1.800 121.655 119.914 -0.098 0.000 2.324 94 V HA -0.148 3.991 4.120 0.031 0.000 0.250 94 V C 2.525 178.600 176.094 -0.032 0.000 1.060 94 V CA 2.055 64.328 62.300 -0.046 0.000 1.042 94 V CB -1.099 30.674 31.823 -0.084 0.000 0.650 94 V HN 0.843 nan 8.190 nan 0.000 0.450 95 L N 0.508 121.689 121.223 -0.070 0.000 2.046 95 L HA -0.174 4.184 4.340 0.031 0.000 0.208 95 L C 2.009 178.897 176.870 0.030 0.000 1.077 95 L CA 2.222 57.039 54.840 -0.038 0.000 0.747 95 L CB -0.894 41.121 42.059 -0.075 0.000 0.896 95 L HN 0.374 nan 8.230 nan 0.000 0.432 96 N N -0.824 117.909 118.700 0.055 0.000 2.244 96 N HA -0.146 4.613 4.740 0.031 0.000 0.183 96 N C 1.485 177.066 175.510 0.119 0.000 1.016 96 N CA 0.854 53.960 53.050 0.093 0.000 0.866 96 N CB -0.108 38.447 38.487 0.113 0.000 0.980 96 N HN 0.446 nan 8.380 nan 0.000 0.430 97 N N 0.858 119.633 118.700 0.125 0.000 2.244 97 N HA -0.061 4.698 4.740 0.031 0.000 0.183 97 N C 1.596 177.164 175.510 0.096 0.000 1.016 97 N CA 0.845 53.986 53.050 0.151 0.000 0.866 97 N CB 0.102 38.660 38.487 0.119 0.000 0.980 97 N HN 0.303 nan 8.380 nan 0.000 0.430 98 I N 0.628 121.237 120.570 0.066 0.000 2.277 98 I HA -0.172 4.017 4.170 0.031 0.000 0.243 98 I C 2.353 178.510 176.117 0.066 0.000 1.094 98 I CA 1.149 62.481 61.300 0.053 0.000 1.393 98 I CB -0.456 37.566 38.000 0.038 0.000 1.078 98 I HN 0.151 nan 8.210 nan 0.000 0.417 99 T N -0.477 114.125 114.554 0.079 0.000 3.072 99 T HA -0.057 4.312 4.350 0.031 0.000 0.266 99 T C 1.762 176.503 174.700 0.069 0.000 1.127 99 T CA 0.291 62.447 62.100 0.092 0.000 1.107 99 T CB -0.341 68.592 68.868 0.107 0.000 0.910 99 T HN 0.104 nan 8.240 nan 0.000 0.513 100 L N 2.166 123.433 121.223 0.074 0.000 1.944 100 L HA 0.006 4.364 4.340 0.031 0.000 0.218 100 L C 2.927 179.812 176.870 0.025 0.000 1.075 100 L CA 2.278 57.159 54.840 0.068 0.000 0.767 100 L CB -1.381 40.752 42.059 0.122 0.000 0.890 100 L HN 0.348 nan 8.230 nan 0.000 0.434 101 A N 0.029 122.857 122.820 0.014 0.000 1.865 101 A HA -0.123 4.216 4.320 0.031 0.000 0.217 101 A C -0.004 177.506 177.584 -0.123 0.000 1.191 101 A CA 2.039 54.053 52.037 -0.037 0.000 0.623 101 A CB -2.265 16.715 19.000 -0.033 0.000 0.826 101 A HN 0.531 nan 8.150 nan 0.000 0.444 102 P HA -0.181 nan 4.420 nan 0.000 0.216 102 P C 1.662 178.747 177.300 -0.359 0.000 1.150 102 P CA 1.497 64.353 63.100 -0.407 0.000 0.837 102 P CB -0.268 31.182 31.700 -0.417 0.000 0.786 103 M N -0.555 118.977 119.600 -0.114 0.000 2.132 103 M HA -0.141 4.357 4.480 0.031 0.000 0.263 103 M C 2.516 178.781 176.300 -0.060 0.000 1.065 103 M CA 1.832 57.115 55.300 -0.029 0.000 1.122 103 M CB -0.531 32.097 32.600 0.047 0.000 1.365 103 M HN -0.129 nan 8.290 nan 0.000 0.411 104 K N 0.055 120.416 120.400 -0.066 0.000 2.031 104 K HA -0.095 4.244 4.320 0.031 0.000 0.205 104 K C 1.614 178.164 176.600 -0.083 0.000 1.049 104 K CA 1.228 57.482 56.287 -0.055 0.000 0.939 104 K CB 0.140 32.618 32.500 -0.036 0.000 0.717 104 K HN 0.118 nan 8.250 nan 0.000 0.438 105 V N 1.106 120.943 119.914 -0.129 0.000 2.300 105 V HA -0.082 4.057 4.120 0.031 0.000 0.241 105 V C 2.110 178.091 176.094 -0.189 0.000 1.034 105 V CA 1.485 63.700 62.300 -0.141 0.000 1.021 105 V CB -0.410 31.324 31.823 -0.148 0.000 0.662 105 V HN 0.267 nan 8.190 nan 0.000 0.458 106 R N 0.212 120.503 120.500 -0.348 0.000 2.323 106 R HA 0.015 4.374 4.340 0.031 0.000 0.198 106 R C 0.516 176.656 176.300 -0.267 0.000 0.988 106 R CA 0.075 55.910 56.100 -0.441 0.000 1.041 106 R CB 0.012 29.687 30.300 -1.042 0.000 0.926 106 R HN 0.328 nan 8.270 nan 0.000 0.476 107 K N -1.152 119.152 120.400 -0.160 0.000 3.193 107 K HA -0.175 4.164 4.320 0.031 0.000 0.294 107 K C -0.743 175.943 176.600 0.144 0.000 1.185 107 K CA 0.820 57.106 56.287 -0.003 0.000 0.866 107 K CB -1.809 30.706 32.500 0.025 0.000 1.227 107 K HN 0.230 nan 8.250 nan 0.000 0.467 108 W N 1.783 123.090 121.300 0.011 0.000 2.193 108 W HA 0.157 4.838 4.660 0.034 0.000 0.338 108 W C -1.555 174.971 176.519 0.012 0.000 1.310 108 W CA -1.898 55.454 57.345 0.011 0.000 1.243 108 W CB -0.888 28.579 29.460 0.012 0.000 1.165 108 W HN -0.075 nan 8.180 nan 0.000 0.566 109 P HA 0.083 nan 4.420 nan 0.000 0.271 109 P C 1.113 178.493 177.300 0.134 0.000 1.218 109 P CA -0.089 63.090 63.100 0.131 0.000 0.780 109 P CB 0.602 32.347 31.700 0.076 0.000 0.901 110 R N 2.276 122.838 120.500 0.103 0.000 2.119 110 R HA -0.277 4.082 4.340 0.031 0.000 0.246 110 R C 1.311 177.659 176.300 0.080 0.000 1.146 110 R CA 2.064 58.221 56.100 0.096 0.000 0.962 110 R CB -0.310 30.034 30.300 0.072 0.000 0.863 110 R HN 0.400 nan 8.270 nan 0.000 0.442 111 E N 0.469 120.701 120.200 0.053 0.000 2.058 111 E HA -0.208 4.161 4.350 0.031 0.000 0.194 111 E C 1.817 178.424 176.600 0.010 0.000 0.997 111 E CA 1.690 58.108 56.400 0.030 0.000 0.801 111 E CB -0.169 29.540 29.700 0.015 0.000 0.746 111 E HN 0.391 nan 8.360 nan 0.000 0.450 112 K N 0.324 120.720 120.400 -0.006 0.000 2.026 112 K HA -0.097 4.242 4.320 0.031 0.000 0.208 112 K C 2.105 178.666 176.600 -0.064 0.000 1.048 112 K CA 1.365 57.597 56.287 -0.092 0.000 0.929 112 K CB -0.193 32.202 32.500 -0.174 0.000 0.713 112 K HN 0.138 nan 8.250 nan 0.000 0.439 113 A N 1.500 124.386 122.820 0.109 0.000 1.902 113 A HA -0.189 4.150 4.320 0.031 0.000 0.217 113 A C 1.858 179.528 177.584 0.144 0.000 1.181 113 A CA 1.764 53.959 52.037 0.264 0.000 0.623 113 A CB -0.506 18.709 19.000 0.359 0.000 0.818 113 A HN 0.511 nan 8.150 nan 0.000 0.443 114 E N -0.252 120.005 120.200 0.094 0.000 2.106 114 E HA -0.097 4.272 4.350 0.031 0.000 0.192 114 E C 2.293 178.915 176.600 0.036 0.000 0.984 114 E CA 0.839 57.278 56.400 0.066 0.000 0.806 114 E CB -0.279 29.460 29.700 0.065 0.000 0.750 114 E HN 0.629 nan 8.360 nan 0.000 0.458 115 A N 1.856 124.683 122.820 0.013 0.000 1.898 115 A HA -0.204 4.135 4.320 0.031 0.000 0.216 115 A C 1.986 179.561 177.584 -0.014 0.000 1.181 115 A CA 1.410 53.441 52.037 -0.010 0.000 0.620 115 A CB -0.241 18.738 19.000 -0.036 0.000 0.819 115 A HN 0.037 nan 8.150 nan 0.000 0.442 116 K N -0.270 120.118 120.400 -0.020 0.000 2.097 116 K HA 0.007 4.346 4.320 0.031 0.000 0.205 116 K C 2.263 178.886 176.600 0.039 0.000 1.050 116 K CA 1.010 57.294 56.287 -0.005 0.000 0.938 116 K CB -0.287 32.204 32.500 -0.015 0.000 0.718 116 K HN 0.435 nan 8.250 nan 0.000 0.442 117 A N 1.198 124.053 122.820 0.058 0.000 1.902 117 A HA -0.151 4.188 4.320 0.031 0.000 0.217 117 A C 2.096 179.688 177.584 0.013 0.000 1.181 117 A CA 1.302 53.369 52.037 0.050 0.000 0.623 117 A CB -0.330 18.703 19.000 0.056 0.000 0.818 117 A HN 0.116 nan 8.150 nan 0.000 0.443 118 M N -0.575 119.026 119.600 0.001 0.000 2.159 118 M HA -0.145 4.354 4.480 0.031 0.000 0.263 118 M C 1.995 178.288 176.300 -0.011 0.000 1.063 118 M CA 1.967 57.257 55.300 -0.017 0.000 1.110 118 M CB -1.184 31.407 32.600 -0.014 0.000 1.374 118 M HN 0.649 nan 8.290 nan 0.000 0.411 119 E N 0.858 121.056 120.200 -0.003 0.000 2.110 119 E HA -0.114 4.255 4.350 0.031 0.000 0.193 119 E C 1.958 178.561 176.600 0.005 0.000 0.988 119 E CA 1.242 57.642 56.400 -0.001 0.000 0.804 119 E CB -0.379 29.320 29.700 -0.002 0.000 0.745 119 E HN 0.535 nan 8.360 nan 0.000 0.458 120 L N -0.124 121.107 121.223 0.013 0.000 2.156 120 L HA -0.040 4.319 4.340 0.031 0.000 0.208 120 L C 2.466 179.339 176.870 0.004 0.000 1.095 120 L CA 0.596 55.446 54.840 0.017 0.000 0.770 120 L CB -0.280 41.797 42.059 0.031 0.000 0.914 120 L HN 0.213 nan 8.230 nan 0.000 0.439 121 L N -0.379 120.839 121.223 -0.008 0.000 2.141 121 L HA -0.210 4.148 4.340 0.031 0.000 0.209 121 L C 2.093 178.951 176.870 -0.019 0.000 1.094 121 L CA 1.077 55.903 54.840 -0.022 0.000 0.763 121 L CB -0.318 41.715 42.059 -0.043 0.000 0.908 121 L HN 0.269 nan 8.230 nan 0.000 0.437 122 D N 0.098 120.490 120.400 -0.014 0.000 2.149 122 D HA -0.212 4.447 4.640 0.031 0.000 0.201 122 D C 2.186 178.484 176.300 -0.004 0.000 0.972 122 D CA 1.057 55.051 54.000 -0.011 0.000 0.835 122 D CB 0.179 40.974 40.800 -0.009 0.000 0.966 122 D HN 0.040 nan 8.370 nan 0.000 0.476 123 K N -0.019 120.382 120.400 0.001 0.000 2.032 123 K HA -0.124 4.215 4.320 0.031 0.000 0.209 123 K C 1.747 178.352 176.600 0.008 0.000 1.048 123 K CA 1.636 57.928 56.287 0.008 0.000 0.927 123 K CB -0.046 32.464 32.500 0.017 0.000 0.712 123 K HN 0.192 nan 8.250 nan 0.000 0.441 124 V N -2.295 117.621 119.914 0.004 0.000 3.646 124 V HA 0.302 4.440 4.120 0.031 0.000 0.277 124 V C 0.802 176.889 176.094 -0.011 0.000 1.274 124 V CA 0.515 62.815 62.300 -0.001 0.000 1.164 124 V CB -0.502 31.319 31.823 -0.004 0.000 0.926 124 V HN 0.469 nan 8.190 nan 0.000 0.442 125 G N 0.992 109.786 108.800 -0.011 0.000 2.147 125 G HA2 -0.231 3.747 3.960 0.031 0.000 0.244 125 G HA3 -0.231 3.747 3.960 0.031 0.000 0.244 125 G C 0.068 174.955 174.900 -0.021 0.000 1.005 125 G CA 0.479 45.571 45.100 -0.014 0.000 0.713 125 G HN 0.660 nan 8.290 nan 0.000 0.515 126 L N -0.557 120.650 121.223 -0.027 0.000 3.291 126 L HA 0.349 4.707 4.340 0.031 0.000 0.307 126 L C 1.777 178.619 176.870 -0.046 0.000 1.303 126 L CA -0.139 54.679 54.840 -0.036 0.000 0.949 126 L CB 0.658 42.691 42.059 -0.043 0.000 1.375 126 L HN 0.191 nan 8.230 nan 0.000 0.596 127 K N 1.134 121.511 120.400 -0.038 0.000 2.362 127 K HA -0.154 4.185 4.320 0.031 0.000 0.200 127 K C 1.352 177.918 176.600 -0.056 0.000 1.046 127 K CA 1.523 57.781 56.287 -0.048 0.000 0.952 127 K CB 0.303 32.785 32.500 -0.030 0.000 0.753 127 K HN 0.463 nan 8.250 nan 0.000 0.466 128 D N -0.266 120.109 120.400 -0.041 0.000 2.340 128 D HA -0.078 4.581 4.640 0.031 0.000 0.220 128 D C 0.629 176.902 176.300 -0.046 0.000 1.039 128 D CA 0.340 54.321 54.000 -0.032 0.000 0.866 128 D CB 0.313 41.104 40.800 -0.015 0.000 0.913 128 D HN 0.005 nan 8.370 nan 0.000 0.523 129 K N 0.102 120.459 120.400 -0.072 0.000 2.374 129 K HA 0.337 4.676 4.320 0.031 0.000 0.202 129 K C 1.694 178.201 176.600 -0.155 0.000 1.040 129 K CA 0.301 56.538 56.287 -0.084 0.000 1.085 129 K CB 0.811 33.273 32.500 -0.063 0.000 0.873 129 K HN 0.120 nan 8.250 nan 0.000 0.539 130 A N 1.353 124.034 122.820 -0.233 0.000 1.940 130 A HA -0.212 4.127 4.320 0.031 0.000 0.221 130 A C 1.358 178.611 177.584 -0.551 0.000 1.190 130 A CA 1.588 53.376 52.037 -0.415 0.000 0.647 130 A CB -0.564 18.088 19.000 -0.580 0.000 0.821 130 A HN 0.325 nan 8.150 nan 0.000 0.457 131 H N -1.305 117.695 119.070 -0.116 0.000 2.520 131 H HA 0.560 5.135 4.556 0.032 0.000 0.284 131 H C 0.809 175.942 175.328 -0.325 0.000 1.037 131 H CA 0.185 56.118 56.048 -0.192 0.000 1.168 131 H CB -0.605 29.090 29.762 -0.111 0.000 1.497 131 H HN 0.555 nan 8.280 nan 0.000 0.547 132 A N 0.439 123.130 122.820 -0.215 0.000 2.257 132 A HA 0.491 4.830 4.320 0.031 0.000 0.289 132 A C -0.919 176.429 177.584 -0.392 0.000 1.095 132 A CA -0.336 51.580 52.037 -0.202 0.000 0.836 132 A CB 0.488 19.452 19.000 -0.059 0.000 1.111 132 A HN 0.176 nan 8.150 nan 0.000 0.497 133 Y N -0.411 119.920 120.300 0.051 0.000 2.360 133 Y HA 0.391 4.959 4.550 0.031 0.000 0.337 133 Y C -1.617 174.312 175.900 0.048 0.000 1.039 133 Y CA -1.848 56.286 58.100 0.057 0.000 1.109 133 Y CB 1.350 39.841 38.460 0.052 0.000 1.201 133 Y HN 0.498 nan 8.280 nan 0.000 0.458 134 P HA -0.245 nan 4.420 nan 0.000 0.218 134 P C 0.888 178.260 177.300 0.119 0.000 1.150 134 P CA 2.054 65.228 63.100 0.123 0.000 0.841 134 P CB 0.215 31.995 31.700 0.133 0.000 0.784 135 D N -0.930 119.550 120.400 0.133 0.000 2.350 135 D HA -0.085 4.574 4.640 0.031 0.000 0.216 135 D C 1.230 177.580 176.300 0.082 0.000 0.968 135 D CA 1.154 55.211 54.000 0.095 0.000 0.894 135 D CB -0.782 40.054 40.800 0.061 0.000 0.909 135 D HN 0.276 nan 8.370 nan 0.000 0.520 136 S N -0.443 115.312 115.700 0.093 0.000 2.575 136 S HA 0.175 4.664 4.470 0.031 0.000 0.215 136 S C 0.874 175.506 174.600 0.052 0.000 0.966 136 S CA -0.658 57.585 58.200 0.071 0.000 0.911 136 S CB -0.320 62.930 63.200 0.083 0.000 0.780 136 S HN 0.150 nan 8.310 nan 0.000 0.514 137 L N 2.956 124.210 121.223 0.051 0.000 2.334 137 L HA 0.484 4.843 4.340 0.031 0.000 0.277 137 L C 0.744 177.633 176.870 0.031 0.000 1.075 137 L CA -0.737 54.118 54.840 0.025 0.000 0.804 137 L CB 1.407 43.468 42.059 0.003 0.000 1.174 137 L HN 0.255 nan 8.230 nan 0.000 0.438 138 S N 1.093 116.800 115.700 0.011 0.000 2.624 138 S HA 0.213 4.701 4.470 0.031 0.000 0.263 138 S C 1.288 175.886 174.600 -0.003 0.000 1.287 138 S CA -0.197 58.016 58.200 0.022 0.000 0.990 138 S CB 1.305 64.512 63.200 0.010 0.000 0.950 138 S HN 0.785 nan 8.310 nan 0.000 0.561 139 G N 0.619 109.448 108.800 0.048 0.000 2.469 139 G HA2 -0.082 3.897 3.960 0.031 0.000 0.219 139 G HA3 -0.082 3.897 3.960 0.031 0.000 0.219 139 G C 1.367 176.130 174.900 -0.228 0.000 1.150 139 G CA 0.724 45.843 45.100 0.032 0.000 0.763 139 G HN 1.024 nan 8.290 nan 0.000 0.561 140 G N 0.011 108.745 108.800 -0.110 0.000 2.422 140 G HA2 -0.146 3.833 3.960 0.031 0.000 0.218 140 G HA3 -0.146 3.833 3.960 0.031 0.000 0.218 140 G C 1.830 176.630 174.900 -0.167 0.000 1.146 140 G CA 1.132 46.156 45.100 -0.125 0.000 0.769 140 G HN 0.533 nan 8.290 nan 0.000 0.547 141 Q N 0.100 119.814 119.800 -0.143 0.000 2.049 141 Q HA 0.158 4.517 4.340 0.031 0.000 0.198 141 Q C 3.020 178.905 176.000 -0.192 0.000 0.971 141 Q CA 1.037 56.764 55.803 -0.128 0.000 0.833 141 Q CB -0.231 28.463 28.738 -0.074 0.000 0.896 141 Q HN 0.439 nan 8.270 nan 0.000 0.434 142 A N 0.884 123.538 122.820 -0.278 0.000 1.908 142 A HA -0.279 4.060 4.320 0.031 0.000 0.218 142 A C 2.056 179.325 177.584 -0.526 0.000 1.181 142 A CA 1.790 53.618 52.037 -0.349 0.000 0.627 142 A CB -0.508 18.292 19.000 -0.334 0.000 0.818 142 A HN 0.255 nan 8.150 nan 0.000 0.445 143 Q N -0.201 119.118 119.800 -0.802 0.000 2.167 143 Q HA -0.049 4.310 4.340 0.031 0.000 0.202 143 Q C 2.101 177.976 176.000 -0.208 0.000 0.970 143 Q CA 1.587 57.061 55.803 -0.549 0.000 0.855 143 Q CB -0.252 28.207 28.738 -0.465 0.000 0.911 143 Q HN 0.662 nan 8.270 nan 0.000 0.438 144 R N -1.114 119.281 120.500 -0.176 0.000 2.115 144 R HA -0.013 4.346 4.340 0.031 0.000 0.226 144 R C 2.096 178.358 176.300 -0.063 0.000 1.100 144 R CA 1.133 57.183 56.100 -0.083 0.000 0.980 144 R CB -0.052 30.205 30.300 -0.071 0.000 0.875 144 R HN 0.147 nan 8.270 nan 0.000 0.445 145 V N 0.716 120.578 119.914 -0.087 0.000 2.453 145 V HA -0.174 3.965 4.120 0.031 0.000 0.247 145 V C 2.329 178.402 176.094 -0.034 0.000 1.048 145 V CA 1.846 64.114 62.300 -0.054 0.000 1.049 145 V CB -0.393 31.398 31.823 -0.054 0.000 0.672 145 V HN 0.366 nan 8.190 nan 0.000 0.457 146 A N -0.211 122.583 122.820 -0.042 0.000 1.969 146 A HA -0.123 4.216 4.320 0.031 0.000 0.218 146 A C 2.162 179.738 177.584 -0.013 0.000 1.169 146 A CA 1.541 53.576 52.037 -0.003 0.000 0.635 146 A CB -0.447 18.582 19.000 0.049 0.000 0.810 146 A HN 0.504 nan 8.150 nan 0.000 0.445 147 I N -0.354 120.208 120.570 -0.012 0.000 2.202 147 I HA -0.256 3.933 4.170 0.031 0.000 0.242 147 I C 2.984 179.102 176.117 0.001 0.000 1.091 147 I CA 1.001 62.301 61.300 0.001 0.000 1.368 147 I CB -0.344 37.697 38.000 0.067 0.000 1.058 147 I HN 0.353 nan 8.210 nan 0.000 0.410 148 A N 0.807 123.630 122.820 0.004 0.000 1.908 148 A HA -0.270 4.069 4.320 0.031 0.000 0.218 148 A C 2.429 180.020 177.584 0.011 0.000 1.181 148 A CA 1.956 53.999 52.037 0.010 0.000 0.627 148 A CB -0.688 18.314 19.000 0.002 0.000 0.818 148 A HN 0.382 nan 8.150 nan 0.000 0.445 149 R N -0.403 120.099 120.500 0.003 0.000 2.073 149 R HA -0.077 4.282 4.340 0.031 0.000 0.234 149 R C 2.305 178.602 176.300 -0.005 0.000 1.134 149 R CA 1.498 57.602 56.100 0.006 0.000 0.952 149 R CB -0.464 29.839 30.300 0.004 0.000 0.850 149 R HN 0.408 nan 8.270 nan 0.000 0.433 150 A N 1.091 123.894 122.820 -0.028 0.000 1.940 150 A HA -0.131 4.208 4.320 0.031 0.000 0.219 150 A C 2.176 179.736 177.584 -0.041 0.000 1.176 150 A CA 1.304 53.305 52.037 -0.060 0.000 0.631 150 A CB -0.513 18.407 19.000 -0.133 0.000 0.814 150 A HN 0.382 nan 8.150 nan 0.000 0.446 151 L N -0.975 120.241 121.223 -0.013 0.000 2.291 151 L HA -0.093 4.265 4.340 0.031 0.000 0.214 151 L C 2.945 179.844 176.870 0.048 0.000 1.120 151 L CA 0.599 55.450 54.840 0.018 0.000 0.799 151 L CB -0.461 41.620 42.059 0.037 0.000 0.925 151 L HN 0.431 nan 8.230 nan 0.000 0.446 152 A N -0.184 122.665 122.820 0.049 0.000 1.978 152 A HA -0.208 4.131 4.320 0.031 0.000 0.220 152 A C 2.173 179.797 177.584 0.068 0.000 1.170 152 A CA 1.397 53.489 52.037 0.093 0.000 0.636 152 A CB -0.322 18.723 19.000 0.074 0.000 0.810 152 A HN 0.289 nan 8.150 nan 0.000 0.448 153 M N -0.349 119.244 119.600 -0.011 0.000 2.659 153 M HA 0.018 4.517 4.480 0.031 0.000 0.243 153 M C 0.005 176.302 176.300 -0.005 0.000 1.111 153 M CA 0.407 55.659 55.300 -0.079 0.000 1.070 153 M CB -1.329 31.221 32.600 -0.084 0.000 1.525 153 M HN 0.542 nan 8.290 nan 0.000 0.517 154 E N 0.704 120.946 120.200 0.071 0.000 2.230 154 E HA -0.167 4.202 4.350 0.031 0.000 0.206 154 E C -2.163 174.468 176.600 0.052 0.000 1.309 154 E CA -0.136 56.324 56.400 0.100 0.000 0.697 154 E CB -1.442 28.375 29.700 0.195 0.000 1.146 154 E HN 0.373 nan 8.360 nan 0.000 0.363 155 P HA 0.052 nan 4.420 nan 0.000 0.276 155 P C 0.053 177.362 177.300 0.016 0.000 1.252 155 P CA -0.198 62.903 63.100 0.002 0.000 0.802 155 P CB 0.853 32.536 31.700 -0.028 0.000 1.035 156 K N 0.225 120.631 120.400 0.011 0.000 2.379 156 K HA 0.263 4.602 4.320 0.031 0.000 0.194 156 K C 0.509 177.120 176.600 0.018 0.000 1.031 156 K CA 0.513 56.812 56.287 0.020 0.000 1.037 156 K CB 0.079 32.589 32.500 0.017 0.000 0.824 156 K HN 0.437 nan 8.250 nan 0.000 0.516 157 I N 1.209 121.780 120.570 0.002 0.000 2.582 157 I HA 0.285 4.474 4.170 0.031 0.000 0.292 157 I C -0.862 175.239 176.117 -0.027 0.000 1.066 157 I CA -0.822 60.478 61.300 0.001 0.000 1.053 157 I CB 2.021 40.011 38.000 -0.018 0.000 1.241 157 I HN -0.136 nan 8.210 nan 0.000 0.421 158 M N 6.669 126.272 119.600 0.005 0.000 2.181 158 M HA 0.534 5.033 4.480 0.031 0.000 0.323 158 M C -0.914 175.323 176.300 -0.105 0.000 1.004 158 M CA -0.465 54.782 55.300 -0.087 0.000 0.941 158 M CB 1.801 34.419 32.600 0.030 0.000 1.579 158 M HN 0.397 nan 8.290 nan 0.000 0.427 159 L N 3.834 124.861 121.223 -0.327 0.000 2.317 159 L HA 0.615 4.974 4.340 0.031 0.000 0.281 159 L C -1.140 175.411 176.870 -0.532 0.000 1.024 159 L CA -0.449 54.242 54.840 -0.248 0.000 0.810 159 L CB 1.160 43.080 42.059 -0.233 0.000 1.240 159 L HN 0.497 nan 8.230 nan 0.000 0.427 160 F N 0.991 120.872 119.950 -0.114 0.000 2.477 160 F HA 0.286 4.833 4.527 0.033 0.000 0.335 160 F C 0.014 175.760 175.800 -0.090 0.000 1.130 160 F CA -0.685 57.241 58.000 -0.123 0.000 0.948 160 F CB 1.814 40.760 39.000 -0.091 0.000 1.154 160 F HN 0.359 nan 8.300 nan 0.000 0.439 161 D N 4.534 124.948 120.400 0.023 0.000 2.477 161 D HA 0.130 4.788 4.640 0.031 0.000 0.239 161 D C -0.260 176.107 176.300 0.112 0.000 1.102 161 D CA -0.102 53.937 54.000 0.065 0.000 0.901 161 D CB 0.362 41.194 40.800 0.055 0.000 1.026 161 D HN 0.699 nan 8.370 nan 0.000 0.515 162 E N 2.427 122.694 120.200 0.111 0.000 2.202 162 E HA -0.180 4.189 4.350 0.031 0.000 0.169 162 E C -1.672 175.006 176.600 0.130 0.000 1.536 162 E CA -0.019 56.449 56.400 0.114 0.000 0.664 162 E CB -0.331 29.455 29.700 0.144 0.000 1.064 162 E HN 0.504 nan 8.360 nan 0.000 0.327 163 P HA -0.161 nan 4.420 nan 0.000 0.230 163 P C 1.061 178.441 177.300 0.133 0.000 1.158 163 P CA 1.525 64.717 63.100 0.154 0.000 0.769 163 P CB 0.231 32.042 31.700 0.185 0.000 0.807 164 T N -4.707 109.897 114.554 0.085 0.000 3.010 164 T HA 0.068 4.437 4.350 0.031 0.000 0.257 164 T C 1.820 176.581 174.700 0.101 0.000 1.020 164 T CA 0.612 62.758 62.100 0.077 0.000 0.938 164 T CB -0.834 68.043 68.868 0.016 0.000 1.049 164 T HN 0.097 nan 8.240 nan 0.000 0.522 165 S N 1.922 117.694 115.700 0.119 0.000 2.419 165 S HA 0.101 4.590 4.470 0.031 0.000 0.235 165 S C 2.082 176.743 174.600 0.101 0.000 1.019 165 S CA 0.693 58.967 58.200 0.123 0.000 0.982 165 S CB -0.649 62.647 63.200 0.161 0.000 0.789 165 S HN 0.714 nan 8.310 nan 0.000 0.490 166 A N 0.432 123.320 122.820 0.113 0.000 2.308 166 A HA 0.551 4.889 4.320 0.031 0.000 0.217 166 A C 0.692 178.347 177.584 0.119 0.000 1.216 166 A CA -0.385 51.708 52.037 0.093 0.000 0.864 166 A CB -0.149 18.890 19.000 0.064 0.000 0.902 166 A HN 0.502 nan 8.150 nan 0.000 0.499 167 L N 0.545 121.849 121.223 0.134 0.000 2.375 167 L HA 0.261 4.620 4.340 0.031 0.000 0.271 167 L C -0.278 176.641 176.870 0.082 0.000 1.107 167 L CA -0.964 53.952 54.840 0.127 0.000 0.806 167 L CB 0.607 42.733 42.059 0.112 0.000 1.146 167 L HN 0.138 nan 8.230 nan 0.000 0.447 168 D N 2.308 122.750 120.400 0.071 0.000 2.423 168 D HA 0.031 4.690 4.640 0.031 0.000 0.238 168 D C -1.475 174.851 176.300 0.043 0.000 1.142 168 D CA -0.999 53.031 54.000 0.050 0.000 0.884 168 D CB 1.408 42.235 40.800 0.044 0.000 1.199 168 D HN 0.285 nan 8.370 nan 0.000 0.438 169 P HA -0.157 nan 4.420 nan 0.000 0.217 169 P C 0.673 177.989 177.300 0.027 0.000 1.151 169 P CA 1.327 64.447 63.100 0.034 0.000 0.849 169 P CB 0.267 31.986 31.700 0.032 0.000 0.787 170 E N -1.839 118.376 120.200 0.024 0.000 2.472 170 E HA -0.025 4.344 4.350 0.031 0.000 0.200 170 E C 1.510 178.119 176.600 0.014 0.000 1.046 170 E CA 0.797 57.208 56.400 0.018 0.000 0.871 170 E CB -0.426 29.284 29.700 0.017 0.000 0.806 170 E HN 0.316 nan 8.360 nan 0.000 0.533 171 M N -0.792 118.818 119.600 0.017 0.000 2.313 171 M HA 0.065 4.564 4.480 0.031 0.000 0.273 171 M C 1.253 177.555 176.300 0.003 0.000 1.049 171 M CA -0.013 55.291 55.300 0.007 0.000 1.004 171 M CB 1.007 33.613 32.600 0.011 0.000 1.461 171 M HN -0.012 nan 8.290 nan 0.000 0.514 172 V N 0.136 120.057 119.914 0.011 0.000 2.379 172 V HA -0.105 4.034 4.120 0.031 0.000 0.245 172 V C 2.499 178.587 176.094 -0.010 0.000 1.044 172 V CA 2.279 64.582 62.300 0.005 0.000 1.036 172 V CB -1.325 30.509 31.823 0.017 0.000 0.664 172 V HN 0.609 nan 8.190 nan 0.000 0.453 173 G N 1.100 109.900 108.800 0.000 0.000 2.476 173 G HA2 -0.309 3.670 3.960 0.031 0.000 0.218 173 G HA3 -0.309 3.670 3.960 0.031 0.000 0.218 173 G C 1.418 176.315 174.900 -0.006 0.000 1.164 173 G CA 1.149 46.250 45.100 0.002 0.000 0.768 173 G HN 0.722 nan 8.290 nan 0.000 0.560 174 E N 0.209 120.403 120.200 -0.011 0.000 2.118 174 E HA -0.108 4.261 4.350 0.031 0.000 0.195 174 E C 2.401 178.985 176.600 -0.027 0.000 0.992 174 E CA 1.403 57.793 56.400 -0.017 0.000 0.804 174 E CB -0.452 29.235 29.700 -0.022 0.000 0.741 174 E HN 0.327 nan 8.360 nan 0.000 0.458 175 V N 1.748 121.638 119.914 -0.040 0.000 2.323 175 V HA -0.195 3.944 4.120 0.031 0.000 0.244 175 V C 2.515 178.558 176.094 -0.084 0.000 1.041 175 V CA 1.298 63.564 62.300 -0.056 0.000 1.025 175 V CB -0.465 31.323 31.823 -0.058 0.000 0.656 175 V HN 0.263 nan 8.190 nan 0.000 0.451 176 L N 0.075 121.239 121.223 -0.099 0.000 2.079 176 L HA -0.195 4.164 4.340 0.031 0.000 0.210 176 L C 2.727 179.598 176.870 0.003 0.000 1.081 176 L CA 1.848 56.609 54.840 -0.132 0.000 0.752 176 L CB -0.698 41.330 42.059 -0.053 0.000 0.896 176 L HN 0.412 nan 8.230 nan 0.000 0.433 177 S N -0.291 115.418 115.700 0.015 0.000 2.370 177 S HA -0.156 4.333 4.470 0.031 0.000 0.226 177 S C 1.954 176.572 174.600 0.031 0.000 1.033 177 S CA 1.435 59.656 58.200 0.035 0.000 1.011 177 S CB -0.123 63.088 63.200 0.017 0.000 0.852 177 S HN 0.200 nan 8.310 nan 0.000 0.457 178 V N 1.890 121.810 119.914 0.009 0.000 2.358 178 V HA -0.160 3.979 4.120 0.031 0.000 0.246 178 V C 2.449 178.558 176.094 0.024 0.000 1.047 178 V CA 2.100 64.411 62.300 0.017 0.000 1.035 178 V CB -0.635 31.196 31.823 0.014 0.000 0.658 178 V HN 0.517 nan 8.190 nan 0.000 0.452 179 M N -0.341 119.243 119.600 -0.026 0.000 2.117 179 M HA -0.209 4.290 4.480 0.031 0.000 0.262 179 M C 2.325 178.686 176.300 0.101 0.000 1.065 179 M CA 1.924 57.171 55.300 -0.089 0.000 1.114 179 M CB -0.499 31.845 32.600 -0.426 0.000 1.361 179 M HN 0.223 nan 8.290 nan 0.000 0.408 180 K N 0.444 120.963 120.400 0.198 0.000 2.026 180 K HA -0.253 4.086 4.320 0.031 0.000 0.208 180 K C 2.077 178.714 176.600 0.061 0.000 1.048 180 K CA 1.677 58.057 56.287 0.154 0.000 0.929 180 K CB -0.174 32.400 32.500 0.123 0.000 0.713 180 K HN 0.359 nan 8.250 nan 0.000 0.439 181 Q N 0.354 120.185 119.800 0.052 0.000 2.124 181 Q HA -0.174 4.185 4.340 0.031 0.000 0.202 181 Q C 2.136 178.161 176.000 0.042 0.000 0.977 181 Q CA 1.170 56.994 55.803 0.035 0.000 0.850 181 Q CB -0.014 28.743 28.738 0.031 0.000 0.901 181 Q HN 0.303 nan 8.270 nan 0.000 0.429 182 L N 0.454 121.712 121.223 0.057 0.000 2.093 182 L HA -0.072 4.287 4.340 0.031 0.000 0.208 182 L C 2.170 179.080 176.870 0.066 0.000 1.085 182 L CA 1.942 56.827 54.840 0.074 0.000 0.755 182 L CB -0.706 41.421 42.059 0.114 0.000 0.904 182 L HN 0.242 nan 8.230 nan 0.000 0.435 183 A N -0.663 122.191 122.820 0.056 0.000 1.930 183 A HA -0.179 4.159 4.320 0.031 0.000 0.217 183 A C 2.032 179.626 177.584 0.017 0.000 1.175 183 A CA 1.677 53.735 52.037 0.035 0.000 0.627 183 A CB -0.628 18.375 19.000 0.004 0.000 0.815 183 A HN 0.571 nan 8.150 nan 0.000 0.443 184 N N 0.339 119.046 118.700 0.012 0.000 2.309 184 N HA -0.106 4.653 4.740 0.031 0.000 0.182 184 N C 1.192 176.711 175.510 0.014 0.000 1.018 184 N CA 1.174 54.228 53.050 0.006 0.000 0.876 184 N CB -0.329 38.159 38.487 0.002 0.000 0.972 184 N HN 0.651 nan 8.380 nan 0.000 0.434 185 E N -0.043 120.172 120.200 0.024 0.000 2.511 185 E HA 0.060 4.429 4.350 0.031 0.000 0.196 185 E C 0.771 177.389 176.600 0.029 0.000 1.066 185 E CA 0.305 56.721 56.400 0.027 0.000 0.871 185 E CB 0.035 29.755 29.700 0.034 0.000 0.863 185 E HN 0.400 nan 8.360 nan 0.000 0.520 186 G N 1.933 110.751 108.800 0.030 0.000 2.157 186 G HA2 -0.308 3.671 3.960 0.031 0.000 0.239 186 G HA3 -0.308 3.671 3.960 0.031 0.000 0.239 186 G C 0.228 175.153 174.900 0.043 0.000 0.982 186 G CA 0.284 45.403 45.100 0.031 0.000 0.650 186 G HN 0.206 nan 8.290 nan 0.000 0.527 187 M N 2.520 122.154 119.600 0.056 0.000 2.248 187 M HA 0.498 4.997 4.480 0.031 0.000 0.345 187 M C 0.763 177.110 176.300 0.078 0.000 1.243 187 M CA 0.428 55.771 55.300 0.073 0.000 1.090 187 M CB 0.259 32.920 32.600 0.101 0.000 1.683 187 M HN 0.122 nan 8.290 nan 0.000 0.450 188 T N 8.086 122.683 114.554 0.072 0.000 2.779 188 T HA 0.483 4.852 4.350 0.031 0.000 0.296 188 T C -0.262 174.501 174.700 0.105 0.000 0.938 188 T CA 0.061 62.204 62.100 0.072 0.000 1.119 188 T CB -0.236 68.663 68.868 0.052 0.000 0.891 188 T HN 0.674 nan 8.240 nan 0.000 0.526 189 M N 2.996 122.672 119.600 0.126 0.000 2.457 189 M HA 0.543 5.042 4.480 0.031 0.000 0.300 189 M C -1.153 175.253 176.300 0.177 0.000 1.141 189 M CA -0.965 54.452 55.300 0.194 0.000 0.901 189 M CB 2.699 35.436 32.600 0.229 0.000 1.687 189 M HN 0.179 nan 8.290 nan 0.000 0.449 190 V N 3.120 123.161 119.914 0.212 0.000 2.443 190 V HA 0.551 4.690 4.120 0.031 0.000 0.293 190 V C -0.895 175.349 176.094 0.249 0.000 1.021 190 V CA -0.723 61.691 62.300 0.190 0.000 0.848 190 V CB 1.858 33.764 31.823 0.139 0.000 0.998 190 V HN 0.648 nan 8.190 nan 0.000 0.424 191 V N 5.635 125.681 119.914 0.221 0.000 2.407 191 V HA 0.429 4.568 4.120 0.031 0.000 0.291 191 V C -0.148 176.039 176.094 0.156 0.000 1.018 191 V CA -0.681 61.740 62.300 0.202 0.000 0.842 191 V CB 2.042 33.940 31.823 0.125 0.000 0.996 191 V HN 0.580 nan 8.190 nan 0.000 0.426 192 V N 4.677 124.671 119.914 0.134 0.000 2.364 192 V HA 0.655 4.794 4.120 0.031 0.000 0.272 192 V C 0.313 176.430 176.094 0.039 0.000 1.036 192 V CA 0.312 62.664 62.300 0.086 0.000 0.880 192 V CB 1.261 33.135 31.823 0.086 0.000 0.991 192 V HN 1.013 nan 8.190 nan 0.000 0.460 193 T N 2.591 117.143 114.554 -0.004 0.000 2.792 193 T HA 0.405 4.774 4.350 0.031 0.000 0.303 193 T C -0.048 174.586 174.700 -0.110 0.000 1.310 193 T CA -0.446 61.637 62.100 -0.028 0.000 1.007 193 T CB 1.692 70.564 68.868 0.006 0.000 1.335 193 T HN 0.677 nan 8.240 nan 0.000 0.504 194 H N 0.495 119.646 119.070 0.134 0.000 2.755 194 H HA 0.295 4.870 4.556 0.032 0.000 0.273 194 H C -0.097 175.292 175.328 0.102 0.000 1.055 194 H CA -0.080 56.057 56.048 0.149 0.000 1.191 194 H CB 0.808 30.655 29.762 0.141 0.000 1.536 194 H HN 0.441 nan 8.280 nan 0.000 0.529 195 E N 2.081 122.377 120.200 0.160 0.000 1.814 195 E HA 0.034 4.403 4.350 0.031 0.000 0.264 195 E C 1.128 177.783 176.600 0.092 0.000 1.179 195 E CA -0.180 56.284 56.400 0.107 0.000 0.972 195 E CB 0.595 30.342 29.700 0.079 0.000 1.077 195 E HN 0.242 nan 8.360 nan 0.000 0.417 196 M N 0.403 119.993 119.600 -0.016 0.000 2.279 196 M HA -0.075 4.424 4.480 0.031 0.000 0.264 196 M C 1.897 178.073 176.300 -0.206 0.000 1.062 196 M CA 0.909 56.091 55.300 -0.196 0.000 1.099 196 M CB -1.225 31.097 32.600 -0.463 0.000 1.394 196 M HN 0.415 nan 8.290 nan 0.000 0.426 197 G N 0.052 108.781 108.800 -0.117 0.000 2.459 197 G HA2 -0.277 3.702 3.960 0.031 0.000 0.217 197 G HA3 -0.277 3.702 3.960 0.031 0.000 0.217 197 G C 1.472 176.357 174.900 -0.026 0.000 1.183 197 G CA 0.721 45.767 45.100 -0.091 0.000 0.776 197 G HN 0.426 nan 8.290 nan 0.000 0.552 198 F N 2.547 122.451 119.950 -0.077 0.000 2.126 198 F HA -0.041 4.504 4.527 0.030 0.000 0.299 198 F C 2.807 178.586 175.800 -0.036 0.000 1.096 198 F CA 1.607 59.573 58.000 -0.056 0.000 1.255 198 F CB -0.337 38.631 39.000 -0.054 0.000 0.997 198 F HN 0.238 nan 8.300 nan 0.000 0.479 199 A N 0.679 123.539 122.820 0.067 0.000 1.908 199 A HA -0.210 4.129 4.320 0.031 0.000 0.218 199 A C 2.341 179.921 177.584 -0.007 0.000 1.181 199 A CA 1.919 53.992 52.037 0.059 0.000 0.627 199 A CB -0.714 18.440 19.000 0.257 0.000 0.818 199 A HN 0.506 nan 8.150 nan 0.000 0.445 200 R N -0.659 119.810 120.500 -0.052 0.000 2.093 200 R HA -0.036 4.323 4.340 0.031 0.000 0.224 200 R C 1.748 177.997 176.300 -0.085 0.000 1.101 200 R CA 1.407 57.492 56.100 -0.026 0.000 0.979 200 R CB -0.165 30.076 30.300 -0.098 0.000 0.877 200 R HN 0.658 nan 8.270 nan 0.000 0.441 201 E N -0.251 119.855 120.200 -0.157 0.000 2.400 201 E HA -0.000 4.369 4.350 0.031 0.000 0.195 201 E C 1.173 177.634 176.600 -0.231 0.000 1.012 201 E CA 0.405 56.708 56.400 -0.162 0.000 0.875 201 E CB 0.761 30.381 29.700 -0.134 0.000 0.859 201 E HN 0.073 nan 8.360 nan 0.000 0.498 202 V N -0.231 119.446 119.914 -0.395 0.000 3.539 202 V HA 0.169 4.308 4.120 0.031 0.000 0.262 202 V C 1.055 176.940 176.094 -0.347 0.000 1.381 202 V CA 0.270 62.290 62.300 -0.467 0.000 1.060 202 V CB 0.998 32.266 31.823 -0.925 0.000 0.842 202 V HN 0.143 nan 8.190 nan 0.000 0.445 203 G N 0.130 108.755 108.800 -0.291 0.000 2.432 203 G HA2 0.280 4.259 3.960 0.031 0.000 0.257 203 G HA3 0.280 4.259 3.960 0.031 0.000 0.257 203 G C 0.086 174.956 174.900 -0.051 0.000 1.238 203 G CA -0.045 44.984 45.100 -0.118 0.000 0.838 203 G HN 0.200 nan 8.290 nan 0.000 0.547 204 D N -0.181 120.208 120.400 -0.018 0.000 2.277 204 D HA 0.059 4.718 4.640 0.031 0.000 0.209 204 D C 1.106 177.413 176.300 0.010 0.000 0.970 204 D CA 0.683 54.680 54.000 -0.004 0.000 0.874 204 D CB 0.726 41.528 40.800 0.004 0.000 0.982 204 D HN 0.482 nan 8.370 nan 0.000 0.504 205 R N 0.252 120.765 120.500 0.023 0.000 2.643 205 R HA 0.437 4.796 4.340 0.031 0.000 0.269 205 R C -2.121 174.199 176.300 0.033 0.000 1.037 205 R CA -0.466 55.648 56.100 0.024 0.000 0.894 205 R CB 1.852 32.169 30.300 0.029 0.000 1.238 205 R HN -0.251 nan 8.270 nan 0.000 0.459 206 V N 4.909 124.828 119.914 0.008 0.000 2.555 206 V HA 0.492 4.631 4.120 0.031 0.000 0.302 206 V C -0.390 175.712 176.094 0.012 0.000 1.038 206 V CA -0.796 61.507 62.300 0.005 0.000 0.887 206 V CB 1.847 33.609 31.823 -0.102 0.000 0.991 206 V HN 0.589 nan 8.190 nan 0.000 0.434 207 L N 5.039 126.286 121.223 0.039 0.000 2.319 207 L HA 0.500 4.859 4.340 0.031 0.000 0.281 207 L C -0.939 175.973 176.870 0.069 0.000 1.005 207 L CA -0.372 54.482 54.840 0.022 0.000 0.828 207 L CB 1.465 43.502 42.059 -0.036 0.000 1.227 207 L HN 0.587 nan 8.230 nan 0.000 0.415 208 F N 5.305 125.213 119.950 -0.071 0.000 2.371 208 F HA 0.509 5.056 4.527 0.033 0.000 0.363 208 F C -0.265 175.469 175.800 -0.109 0.000 1.122 208 F CA -0.786 57.170 58.000 -0.073 0.000 1.129 208 F CB 0.819 39.800 39.000 -0.032 0.000 1.173 208 F HN 0.378 nan 8.300 nan 0.000 0.489 209 M N 5.333 124.582 119.600 -0.584 0.000 2.238 209 M HA 0.256 4.755 4.480 0.031 0.000 0.350 209 M C -1.323 174.473 176.300 -0.841 0.000 1.138 209 M CA -0.384 54.536 55.300 -0.633 0.000 1.040 209 M CB 1.512 33.906 32.600 -0.344 0.000 1.639 209 M HN 0.552 nan 8.290 nan 0.000 0.451 210 D N 1.702 121.696 120.400 -0.676 0.000 2.736 210 D HA 0.406 5.065 4.640 0.031 0.000 0.243 210 D C 0.157 176.344 176.300 -0.189 0.000 1.304 210 D CA 0.287 54.013 54.000 -0.458 0.000 0.934 210 D CB 1.326 41.818 40.800 -0.514 0.000 1.382 210 D HN 0.852 nan 8.370 nan 0.000 0.571 211 G N 2.794 111.520 108.800 -0.123 0.000 2.372 211 G HA2 0.088 4.067 3.960 0.031 0.000 0.297 211 G HA3 0.088 4.067 3.960 0.031 0.000 0.297 211 G C 1.128 175.959 174.900 -0.116 0.000 1.005 211 G CA 0.787 45.851 45.100 -0.061 0.000 1.173 211 G HN 1.610 nan 8.290 nan 0.000 0.511 212 G N -1.969 106.723 108.800 -0.181 0.000 2.168 212 G HA2 -0.265 3.713 3.960 0.031 0.000 0.263 212 G HA3 -0.265 3.713 3.960 0.031 0.000 0.263 212 G C 0.279 174.913 174.900 -0.444 0.000 0.977 212 G CA 1.197 46.118 45.100 -0.298 0.000 0.659 212 G HN 1.412 nan 8.290 nan 0.000 0.533 213 Y N -0.915 119.264 120.300 -0.201 0.000 2.524 213 Y HA 0.685 5.255 4.550 0.033 0.000 0.344 213 Y C 0.641 176.361 175.900 -0.300 0.000 1.012 213 Y CA -1.403 56.565 58.100 -0.220 0.000 1.068 213 Y CB 1.447 39.791 38.460 -0.193 0.000 1.249 213 Y HN 0.043 nan 8.280 nan 0.000 0.468 214 I N 4.232 124.764 120.570 -0.063 0.000 2.307 214 I HA 0.088 4.277 4.170 0.031 0.000 0.287 214 I C 0.302 176.331 176.117 -0.147 0.000 1.054 214 I CA -0.124 61.072 61.300 -0.174 0.000 1.218 214 I CB 0.593 38.500 38.000 -0.155 0.000 1.398 214 I HN 0.659 nan 8.210 nan 0.000 0.475 215 I N 3.830 124.260 120.570 -0.234 0.000 2.233 215 I HA 0.008 4.197 4.170 0.031 0.000 0.243 215 I C 1.057 177.161 176.117 -0.021 0.000 1.093 215 I CA 1.354 62.556 61.300 -0.164 0.000 1.380 215 I CB -0.576 37.356 38.000 -0.113 0.000 1.067 215 I HN 0.570 nan 8.210 nan 0.000 0.413 216 E N 0.068 120.374 120.200 0.176 0.000 2.340 216 E HA 0.434 4.803 4.350 0.031 0.000 0.273 216 E C -1.010 175.677 176.600 0.144 0.000 0.891 216 E CA -0.430 56.117 56.400 0.245 0.000 0.757 216 E CB 2.424 32.333 29.700 0.348 0.000 1.231 216 E HN 0.116 nan 8.360 nan 0.000 0.439 217 E N 0.397 120.656 120.200 0.099 0.000 2.369 217 E HA 0.760 5.129 4.350 0.031 0.000 0.270 217 E C -0.811 175.801 176.600 0.021 0.000 0.909 217 E CA -0.943 55.485 56.400 0.046 0.000 0.775 217 E CB 2.245 31.968 29.700 0.038 0.000 1.270 217 E HN 0.661 nan 8.360 nan 0.000 0.445 218 G N 1.166 109.964 108.800 -0.004 0.000 2.336 218 G HA2 0.059 4.038 3.960 0.031 0.000 0.300 218 G HA3 0.059 4.038 3.960 0.031 0.000 0.300 218 G C -1.425 173.456 174.900 -0.032 0.000 1.375 218 G CA -1.088 44.000 45.100 -0.020 0.000 0.885 218 G HN 0.301 nan 8.290 nan 0.000 0.599 219 K N 1.035 121.421 120.400 -0.023 0.000 2.380 219 K HA 0.230 4.569 4.320 0.031 0.000 0.267 219 K C -1.579 175.008 176.600 -0.021 0.000 0.990 219 K CA -0.943 55.337 56.287 -0.011 0.000 0.946 219 K CB 1.119 33.617 32.500 -0.003 0.000 0.937 219 K HN 0.105 nan 8.250 nan 0.000 0.491 220 P HA -0.298 nan 4.420 nan 0.000 0.214 220 P C 0.962 178.377 177.300 0.192 0.000 1.163 220 P CA 1.578 64.751 63.100 0.120 0.000 0.889 220 P CB 0.081 31.916 31.700 0.226 0.000 0.790 221 E N -0.583 119.698 120.200 0.134 0.000 2.118 221 E HA -0.226 4.143 4.350 0.031 0.000 0.195 221 E C 1.319 177.957 176.600 0.063 0.000 0.992 221 E CA 1.391 57.858 56.400 0.112 0.000 0.804 221 E CB -1.057 28.674 29.700 0.052 0.000 0.741 221 E HN 0.221 nan 8.360 nan 0.000 0.458 222 D N 1.276 121.684 120.400 0.013 0.000 2.097 222 D HA -0.116 4.543 4.640 0.031 0.000 0.197 222 D C 2.174 178.443 176.300 -0.052 0.000 0.984 222 D CA 0.808 54.797 54.000 -0.018 0.000 0.826 222 D CB -0.273 40.511 40.800 -0.027 0.000 0.973 222 D HN 0.196 nan 8.370 nan 0.000 0.460 223 L N -0.467 120.682 121.223 -0.122 0.000 2.093 223 L HA -0.126 4.233 4.340 0.031 0.000 0.208 223 L C 2.081 178.800 176.870 -0.252 0.000 1.085 223 L CA 1.039 55.742 54.840 -0.229 0.000 0.755 223 L CB -0.107 41.735 42.059 -0.361 0.000 0.904 223 L HN -0.135 nan 8.230 nan 0.000 0.435 224 F N 0.057 119.989 119.950 -0.030 0.000 2.234 224 F HA -0.123 4.423 4.527 0.032 0.000 0.296 224 F C 2.209 177.974 175.800 -0.058 0.000 1.089 224 F CA 1.039 59.008 58.000 -0.052 0.000 1.343 224 F CB -0.426 38.543 39.000 -0.051 0.000 1.040 224 F HN 0.157 nan 8.300 nan 0.000 0.498 225 D N -0.297 120.180 120.400 0.128 0.000 2.216 225 D HA 0.015 4.674 4.640 0.031 0.000 0.208 225 D C 0.850 177.160 176.300 0.016 0.000 0.960 225 D CA 0.654 54.688 54.000 0.056 0.000 0.861 225 D CB -0.063 40.762 40.800 0.041 0.000 0.985 225 D HN 0.301 nan 8.370 nan 0.000 0.493 226 R N 1.016 121.515 120.500 -0.002 0.000 2.681 226 R HA 0.321 4.680 4.340 0.031 0.000 0.277 226 R C -2.868 173.407 176.300 -0.042 0.000 1.563 226 R CA -1.314 54.773 56.100 -0.021 0.000 1.673 226 R CB 0.576 30.863 30.300 -0.022 0.000 1.258 226 R HN -0.151 nan 8.270 nan 0.000 0.650 227 P HA -0.071 nan 4.420 nan 0.000 0.264 227 P C 0.012 177.277 177.300 -0.059 0.000 1.229 227 P CA 0.252 63.316 63.100 -0.061 0.000 0.780 227 P CB 1.504 33.165 31.700 -0.065 0.000 0.808 228 Q N 3.211 122.953 119.800 -0.096 0.000 2.124 228 Q HA -0.142 4.217 4.340 0.031 0.000 0.202 228 Q C 0.445 176.315 176.000 -0.217 0.000 0.977 228 Q CA 1.093 56.787 55.803 -0.182 0.000 0.850 228 Q CB 0.081 28.649 28.738 -0.283 0.000 0.901 228 Q HN 0.589 nan 8.270 nan 0.000 0.429 229 H N 0.341 119.416 119.070 0.008 0.000 2.499 229 H HA 0.027 4.602 4.556 0.032 0.000 0.352 229 H C 1.234 176.580 175.328 0.030 0.000 1.237 229 H CA 0.081 56.145 56.048 0.027 0.000 1.343 229 H CB 1.080 30.878 29.762 0.060 0.000 1.578 229 H HN 0.306 nan 8.280 nan 0.000 0.577 230 E N 1.828 122.156 120.200 0.213 0.000 1.993 230 E HA -0.204 4.165 4.350 0.031 0.000 0.198 230 E C 1.536 178.213 176.600 0.128 0.000 0.999 230 E CA 0.883 57.360 56.400 0.128 0.000 0.850 230 E CB -0.573 29.190 29.700 0.104 0.000 0.796 230 E HN 0.626 nan 8.360 nan 0.000 0.482 231 R N 1.081 121.677 120.500 0.161 0.000 2.397 231 R HA -0.005 4.354 4.340 0.031 0.000 0.213 231 R C 1.899 178.334 176.300 0.224 0.000 1.102 231 R CA 1.396 57.621 56.100 0.208 0.000 1.040 231 R CB -0.791 29.651 30.300 0.237 0.000 0.844 231 R HN 0.154 nan 8.270 nan 0.000 0.478 232 T N 1.508 116.135 114.554 0.121 0.000 2.770 232 T HA -0.024 4.345 4.350 0.031 0.000 0.258 232 T C 1.489 176.099 174.700 -0.149 0.000 1.039 232 T CA 1.105 63.063 62.100 -0.237 0.000 1.143 232 T CB 0.023 68.828 68.868 -0.106 0.000 0.866 232 T HN 0.325 nan 8.240 nan 0.000 0.428 233 K N 1.579 121.960 120.400 -0.032 0.000 2.044 233 K HA -0.066 4.273 4.320 0.031 0.000 0.210 233 K C 2.668 179.266 176.600 -0.003 0.000 1.049 233 K CA 1.362 57.637 56.287 -0.021 0.000 0.927 233 K CB -0.397 32.106 32.500 0.006 0.000 0.713 233 K HN 0.270 nan 8.250 nan 0.000 0.443 234 A N 1.465 124.313 122.820 0.046 0.000 1.883 234 A HA -0.215 4.124 4.320 0.031 0.000 0.217 234 A C 2.061 179.712 177.584 0.112 0.000 1.186 234 A CA 1.544 53.630 52.037 0.082 0.000 0.624 234 A CB -0.880 18.192 19.000 0.119 0.000 0.822 234 A HN 0.420 nan 8.150 nan 0.000 0.444 235 F N 0.025 119.959 119.950 -0.026 0.000 2.075 235 F HA -0.187 4.359 4.527 0.033 0.000 0.297 235 F C 1.862 177.655 175.800 -0.012 0.000 1.113 235 F CA 1.664 59.659 58.000 -0.009 0.000 1.218 235 F CB -0.165 38.776 39.000 -0.099 0.000 0.984 235 F HN 0.157 nan 8.300 nan 0.000 0.472 236 L N 0.953 121.968 121.223 -0.347 0.000 2.127 236 L HA -0.229 4.130 4.340 0.031 0.000 0.211 236 L C 2.854 179.604 176.870 -0.200 0.000 1.089 236 L CA 1.966 56.598 54.840 -0.347 0.000 0.757 236 L CB -1.346 40.628 42.059 -0.142 0.000 0.899 236 L HN 0.412 nan 8.230 nan 0.000 0.434 237 S N -1.284 114.352 115.700 -0.106 0.000 2.383 237 S HA -0.223 4.266 4.470 0.031 0.000 0.227 237 S C 1.998 176.577 174.600 -0.035 0.000 1.026 237 S CA 0.824 58.997 58.200 -0.045 0.000 0.981 237 S CB -0.464 62.731 63.200 -0.009 0.000 0.818 237 S HN 0.377 nan 8.310 nan 0.000 0.472 238 K N 1.305 121.679 120.400 -0.044 0.000 2.574 238 K HA 0.066 4.404 4.320 0.031 0.000 0.193 238 K C 1.571 178.154 176.600 -0.028 0.000 1.035 238 K CA 0.547 56.828 56.287 -0.010 0.000 0.982 238 K CB -0.695 31.827 32.500 0.037 0.000 0.795 238 K HN 0.302 nan 8.250 nan 0.000 0.491 239 V N 1.133 120.991 119.914 -0.093 0.000 2.401 239 V HA -0.370 3.769 4.120 0.031 0.000 0.187 239 V C 0.628 176.785 176.094 0.104 0.000 0.887 239 V CA 2.611 64.877 62.300 -0.057 0.000 1.374 239 V CB -0.440 31.396 31.823 0.021 0.000 0.921 239 V HN 0.377 nan 8.190 nan 0.000 0.491 240 F N 0.000 119.901 119.950 -0.081 0.000 2.286 240 F HA 0.000 4.546 4.527 0.031 0.000 0.279 240 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 240 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 240 F HN 0.000 nan 8.300 nan 0.000 0.574