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 2zgy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SLARTKGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 L N 5.237 126.450 121.223 -0.017 0.000 2.343 2 L HA 0.908 5.508 4.340 0.434 0.000 0.278 2 L C -1.769 175.002 176.870 -0.165 0.000 0.996 2 L CA -0.466 54.294 54.840 -0.134 0.000 0.831 2 L CB 1.841 43.830 42.059 -0.118 0.000 1.232 2 L HN 0.591 nan 8.230 nan 0.000 0.413 3 V N 5.158 124.894 119.914 -0.297 0.000 2.495 3 V HA 0.478 4.858 4.120 0.434 0.000 0.298 3 V C -0.399 175.461 176.094 -0.389 0.000 1.031 3 V CA -0.519 61.660 62.300 -0.202 0.000 0.871 3 V CB 1.478 33.162 31.823 -0.232 0.000 0.988 3 V HN 0.495 nan 8.190 nan 0.000 0.432 4 F N 4.584 124.612 119.950 0.130 0.000 2.404 4 F HA 0.630 5.416 4.527 0.432 0.000 0.345 4 F C 0.287 176.133 175.800 0.076 0.000 1.110 4 F CA -0.402 57.658 58.000 0.101 0.000 1.130 4 F CB 1.106 40.209 39.000 0.171 0.000 1.129 4 F HN 0.236 nan 8.300 nan 0.000 0.500 5 I N 2.903 123.549 120.570 0.127 0.000 2.476 5 I HA 0.155 4.585 4.170 0.434 0.000 0.281 5 I C -1.065 175.111 176.117 0.099 0.000 1.040 5 I CA -0.666 60.680 61.300 0.076 0.000 1.094 5 I CB 1.652 39.618 38.000 -0.056 0.000 1.219 5 I HN 0.403 nan 8.210 nan 0.000 0.450 6 D N 6.987 127.459 120.400 0.119 0.000 2.479 6 D HA 0.075 4.975 4.640 0.434 0.000 0.218 6 D C -0.353 176.010 176.300 0.106 0.000 1.131 6 D CA -0.372 53.688 54.000 0.101 0.000 0.916 6 D CB 0.620 41.470 40.800 0.083 0.000 1.022 6 D HN 0.403 nan 8.370 nan 0.000 0.515 7 D N 2.312 122.797 120.400 0.140 0.000 2.517 7 D HA 0.268 5.168 4.640 0.434 0.000 0.220 7 D C 0.696 177.170 176.300 0.289 0.000 1.158 7 D CA -0.677 53.458 54.000 0.226 0.000 0.992 7 D CB 0.310 41.258 40.800 0.247 0.000 1.058 7 D HN 0.282 nan 8.370 nan 0.000 0.516 8 G N 0.171 109.063 108.800 0.153 0.000 2.537 8 G HA2 0.292 4.512 3.960 0.434 0.000 0.273 8 G HA3 0.292 4.512 3.960 0.434 0.000 0.273 8 G C 0.988 175.796 174.900 -0.152 0.000 1.189 8 G CA -0.486 44.644 45.100 0.049 0.000 0.881 8 G HN 0.347 nan 8.290 nan 0.000 0.535 9 S N -0.592 114.894 115.700 -0.356 0.000 2.603 9 S HA 0.007 4.738 4.470 0.434 0.000 0.220 9 S C 1.533 175.733 174.600 -0.667 0.000 0.967 9 S CA 1.139 58.758 58.200 -0.967 0.000 0.920 9 S CB 0.192 62.964 63.200 -0.713 0.000 0.773 9 S HN 0.429 nan 8.310 nan 0.000 0.529 10 T N 1.823 116.163 114.554 -0.357 0.000 3.053 10 T HA 0.284 4.894 4.350 0.434 0.000 0.236 10 T C 0.196 174.789 174.700 -0.177 0.000 0.996 10 T CA 0.166 62.116 62.100 -0.250 0.000 1.185 10 T CB -0.048 68.715 68.868 -0.175 0.000 0.892 10 T HN 0.321 nan 8.240 nan 0.000 0.432 11 N N 1.027 119.649 118.700 -0.129 0.000 2.225 11 N HA 0.430 5.430 4.740 0.434 0.000 0.298 11 N C -1.417 174.082 175.510 -0.018 0.000 1.076 11 N CA -0.573 52.439 53.050 -0.064 0.000 0.792 11 N CB 1.698 40.134 38.487 -0.084 0.000 1.498 11 N HN 0.068 nan 8.380 nan 0.000 0.474 12 I N 1.656 122.253 120.570 0.045 0.000 2.342 12 I HA 0.258 4.688 4.170 0.434 0.000 0.291 12 I C 0.246 176.380 176.117 0.028 0.000 1.010 12 I CA -0.403 60.947 61.300 0.084 0.000 1.308 12 I CB 0.370 38.450 38.000 0.134 0.000 1.400 12 I HN 0.167 nan 8.210 nan 0.000 0.488 13 K N 6.489 126.916 120.400 0.045 0.000 2.221 13 K HA 0.718 5.298 4.320 0.434 0.000 0.258 13 K C -0.776 175.942 176.600 0.196 0.000 0.944 13 K CA -0.301 56.038 56.287 0.087 0.000 0.823 13 K CB 1.977 34.478 32.500 0.002 0.000 1.113 13 K HN 0.421 nan 8.250 nan 0.000 0.431 14 L N 1.913 123.319 121.223 0.305 0.000 2.354 14 L HA 0.571 5.171 4.340 0.434 0.000 0.269 14 L C -0.734 176.397 176.870 0.434 0.000 1.005 14 L CA -0.950 54.102 54.840 0.354 0.000 0.819 14 L CB 2.190 44.478 42.059 0.381 0.000 1.311 14 L HN 0.558 nan 8.230 nan 0.000 0.423 15 Q N 2.028 122.097 119.800 0.449 0.000 2.309 15 Q HA 0.521 5.121 4.340 0.434 0.000 0.273 15 Q C -2.016 174.270 176.000 0.477 0.000 1.040 15 Q CA -0.667 55.289 55.803 0.254 0.000 0.834 15 Q CB 2.549 31.293 28.738 0.010 0.000 1.345 15 Q HN 0.585 nan 8.270 nan 0.000 0.414 16 W N 1.744 123.034 121.300 -0.017 0.000 2.959 16 W HA 0.519 5.437 4.660 0.431 0.000 0.358 16 W C -2.231 174.303 176.519 0.025 0.000 1.228 16 W CA -0.754 56.661 57.345 0.116 0.000 1.183 16 W CB 1.001 30.515 29.460 0.091 0.000 1.467 16 W HN 0.635 nan 8.180 nan 0.000 0.578 17 Q N 1.763 121.693 119.800 0.218 0.000 2.285 17 Q HA 0.259 4.859 4.340 0.434 0.000 0.269 17 Q C -0.154 175.978 176.000 0.220 0.000 1.030 17 Q CA -0.446 55.412 55.803 0.091 0.000 0.788 17 Q CB 2.421 31.331 28.738 0.286 0.000 1.266 17 Q HN 0.695 nan 8.270 nan 0.000 0.438 18 E N 1.633 121.914 120.200 0.134 0.000 3.363 18 E HA 0.264 4.874 4.350 0.434 0.000 0.481 18 E C 0.286 176.956 176.600 0.116 0.000 0.318 18 E CA -0.297 56.215 56.400 0.187 0.000 2.823 18 E CB -0.014 29.800 29.700 0.189 0.000 2.283 18 E HN 0.502 nan 8.360 nan 0.000 0.441 19 S N 1.144 116.897 115.700 0.088 0.000 2.452 19 S HA -0.094 4.636 4.470 0.434 0.000 0.225 19 S C 1.336 175.962 174.600 0.042 0.000 1.057 19 S CA 0.807 59.044 58.200 0.062 0.000 0.949 19 S CB -0.239 62.994 63.200 0.054 0.000 0.836 19 S HN 0.577 nan 8.310 nan 0.000 0.518 20 D N 1.371 121.791 120.400 0.033 0.000 2.392 20 D HA 0.097 4.997 4.640 0.434 0.000 0.228 20 D C 1.251 177.557 176.300 0.010 0.000 1.003 20 D CA 0.950 54.960 54.000 0.017 0.000 0.917 20 D CB -0.805 40.001 40.800 0.011 0.000 0.890 20 D HN 0.472 nan 8.370 nan 0.000 0.532 21 G N -0.944 107.866 108.800 0.015 0.000 2.176 21 G HA2 -0.264 3.956 3.960 0.434 0.000 0.253 21 G HA3 -0.264 3.956 3.960 0.434 0.000 0.253 21 G C 0.378 175.266 174.900 -0.021 0.000 0.979 21 G CA 0.360 45.466 45.100 0.011 0.000 0.641 21 G HN 0.674 nan 8.290 nan 0.000 0.530 22 T N 0.661 115.187 114.554 -0.048 0.000 2.884 22 T HA 0.556 5.166 4.350 0.434 0.000 0.298 22 T C 0.639 175.227 174.700 -0.187 0.000 0.998 22 T CA -0.189 61.848 62.100 -0.104 0.000 1.124 22 T CB 0.185 68.991 68.868 -0.103 0.000 0.931 22 T HN 0.347 nan 8.240 nan 0.000 0.531 23 I N 5.821 126.243 120.570 -0.246 0.000 2.321 23 I HA 0.365 4.795 4.170 0.434 0.000 0.291 23 I C 0.234 176.026 176.117 -0.542 0.000 0.998 23 I CA -0.939 60.120 61.300 -0.401 0.000 1.227 23 I CB 1.163 38.942 38.000 -0.368 0.000 1.368 23 I HN 0.324 nan 8.210 nan 0.000 0.466 24 K N 6.343 126.224 120.400 -0.865 0.000 2.138 24 K HA 0.522 5.102 4.320 0.434 0.000 0.263 24 K C -0.694 175.349 176.600 -0.930 0.000 0.965 24 K CA -0.578 55.091 56.287 -1.030 0.000 0.868 24 K CB 1.822 33.301 32.500 -1.702 0.000 1.083 24 K HN 0.541 nan 8.250 nan 0.000 0.443 25 Q N 1.398 120.856 119.800 -0.570 0.000 2.340 25 Q HA 0.304 4.904 4.340 0.434 0.000 0.268 25 Q C -1.244 174.763 176.000 0.012 0.000 1.031 25 Q CA -0.751 54.830 55.803 -0.370 0.000 0.804 25 Q CB 2.128 30.387 28.738 -0.797 0.000 1.286 25 Q HN 0.506 nan 8.270 nan 0.000 0.448 26 H N 1.628 120.830 119.070 0.219 0.000 2.851 26 H HA 0.661 5.477 4.556 0.433 0.000 0.372 26 H C -1.939 173.592 175.328 0.338 0.000 1.158 26 H CA -0.668 55.562 56.048 0.303 0.000 1.159 26 H CB 1.313 31.312 29.762 0.395 0.000 1.757 26 H HN 0.655 nan 8.280 nan 0.000 0.546 27 I N 2.925 123.315 120.570 -0.300 0.000 2.545 27 I HA 0.509 4.939 4.170 0.434 0.000 0.292 27 I C -1.213 174.631 176.117 -0.454 0.000 1.040 27 I CA -0.249 60.908 61.300 -0.239 0.000 1.068 27 I CB 1.504 39.476 38.000 -0.046 0.000 1.251 27 I HN 0.549 nan 8.210 nan 0.000 0.424 28 S N 8.157 123.728 115.700 -0.214 0.000 2.575 28 S HA 0.626 5.356 4.470 0.434 0.000 0.278 28 S C -2.862 171.800 174.600 0.104 0.000 1.139 28 S CA -1.278 56.895 58.200 -0.045 0.000 0.954 28 S CB 1.856 65.068 63.200 0.020 0.000 1.054 28 S HN 0.424 nan 8.310 nan 0.000 0.483 29 P HA 0.218 nan 4.420 nan 0.000 0.274 29 P C -0.981 176.448 177.300 0.215 0.000 1.237 29 P CA -0.534 62.651 63.100 0.141 0.000 0.793 29 P CB 0.336 32.106 31.700 0.117 0.000 0.977 30 N N 1.211 119.977 118.700 0.110 0.000 2.602 30 N HA 0.172 5.172 4.740 0.434 0.000 0.238 30 N C -1.072 174.462 175.510 0.040 0.000 1.084 30 N CA -0.235 52.944 53.050 0.214 0.000 0.952 30 N CB -0.756 37.646 38.487 -0.142 0.000 1.244 30 N HN 0.289 nan 8.380 nan 0.000 0.512 31 S N 2.216 117.799 115.700 -0.195 0.000 2.423 31 S HA 0.490 5.220 4.470 0.434 0.000 0.213 31 S C -1.039 172.952 174.600 -1.014 0.000 1.131 31 S CA -0.838 57.081 58.200 -0.467 0.000 1.155 31 S CB -0.755 62.158 63.200 -0.479 0.000 1.202 31 S HN 0.174 nan 8.310 nan 0.000 0.441 32 F N 1.615 121.512 119.950 -0.089 0.000 2.593 32 F HA 0.754 5.543 4.527 0.437 0.000 0.320 32 F C 0.073 175.911 175.800 0.062 0.000 1.060 32 F CA -0.878 57.120 58.000 -0.004 0.000 0.940 32 F CB 2.063 41.132 39.000 0.115 0.000 1.268 32 F HN 0.577 nan 8.300 nan 0.000 0.475 33 K N -0.032 120.529 120.400 0.268 0.000 2.340 33 K HA 0.650 5.231 4.320 0.434 0.000 0.244 33 K C -0.666 176.093 176.600 0.265 0.000 0.973 33 K CA -1.042 55.366 56.287 0.201 0.000 0.828 33 K CB 2.019 34.574 32.500 0.092 0.000 1.226 33 K HN 0.599 nan 8.250 nan 0.000 0.437 34 R N 1.550 122.138 120.500 0.146 0.000 3.907 34 R HA 0.049 4.649 4.340 0.434 0.000 0.241 34 R C -0.694 175.529 176.300 -0.129 0.000 1.784 34 R CA 0.009 56.089 56.100 -0.034 0.000 1.509 34 R CB -0.490 29.765 30.300 -0.075 0.000 1.275 34 R HN 0.767 nan 8.270 nan 0.000 0.642 35 E N -1.280 118.914 120.200 -0.010 0.000 2.401 35 E HA 0.175 4.785 4.350 0.434 0.000 0.280 35 E C -1.133 175.566 176.600 0.164 0.000 1.039 35 E CA -1.057 55.316 56.400 -0.045 0.000 0.814 35 E CB 0.423 30.097 29.700 -0.043 0.000 1.275 35 E HN -0.108 nan 8.360 nan 0.000 0.448 36 W N 1.006 122.322 121.300 0.027 0.000 2.137 36 W HA 0.495 5.415 4.660 0.433 0.000 0.344 36 W C 0.435 176.967 176.519 0.022 0.000 1.286 36 W CA -0.552 56.818 57.345 0.040 0.000 1.240 36 W CB 0.732 30.200 29.460 0.012 0.000 1.141 36 W HN 0.637 nan 8.180 nan 0.000 0.579 37 A N 2.059 125.030 122.820 0.250 0.000 2.310 37 A HA 0.617 5.197 4.320 0.434 0.000 0.299 37 A C -0.831 176.764 177.584 0.019 0.000 1.147 37 A CA -0.592 51.513 52.037 0.113 0.000 0.818 37 A CB 0.699 19.762 19.000 0.105 0.000 1.096 37 A HN 0.350 nan 8.150 nan 0.000 0.495 38 V N 1.869 121.747 119.914 -0.060 0.000 2.394 38 V HA 0.559 4.939 4.120 0.434 0.000 0.282 38 V C 0.376 176.265 176.094 -0.341 0.000 1.031 38 V CA -0.184 61.978 62.300 -0.230 0.000 0.881 38 V CB 1.488 33.130 31.823 -0.302 0.000 0.982 38 V HN 0.896 nan 8.190 nan 0.000 0.451 39 S N 3.937 119.405 115.700 -0.385 0.000 2.659 39 S HA 0.559 5.289 4.470 0.434 0.000 0.312 39 S C 0.083 174.475 174.600 -0.348 0.000 1.114 39 S CA -0.511 57.511 58.200 -0.296 0.000 1.063 39 S CB 0.599 63.711 63.200 -0.147 0.000 0.996 39 S HN 0.503 nan 8.310 nan 0.000 0.478 40 F N 2.955 122.910 119.950 0.009 0.000 2.776 40 F HA 0.326 5.113 4.527 0.433 0.000 0.300 40 F C 1.703 177.503 175.800 0.000 0.000 1.116 40 F CA 0.084 58.087 58.000 0.005 0.000 1.375 40 F CB 0.491 39.498 39.000 0.011 0.000 1.109 40 F HN 0.679 nan 8.300 nan 0.000 0.585 41 G N -0.713 108.161 108.800 0.123 0.000 3.122 41 G HA2 0.148 4.368 3.960 0.434 0.000 0.180 41 G HA3 0.148 4.368 3.960 0.434 0.000 0.180 41 G C -0.231 174.685 174.900 0.026 0.000 1.279 41 G CA -0.336 44.811 45.100 0.078 0.000 0.987 41 G HN -0.027 nan 8.290 nan 0.000 0.589 42 D N -0.061 120.349 120.400 0.018 0.000 2.358 42 D HA 0.098 4.998 4.640 0.434 0.000 0.224 42 D C 0.350 176.645 176.300 -0.010 0.000 1.123 42 D CA -0.040 53.958 54.000 -0.004 0.000 0.833 42 D CB 0.839 41.638 40.800 -0.000 0.000 0.946 42 D HN 0.088 nan 8.370 nan 0.000 0.505 43 K N 2.285 122.684 120.400 -0.001 0.000 2.379 43 K HA 0.034 4.615 4.320 0.434 0.000 0.284 43 K C -0.032 176.554 176.600 -0.023 0.000 1.044 43 K CA -0.390 55.902 56.287 0.008 0.000 0.974 43 K CB 0.657 33.174 32.500 0.029 0.000 0.962 43 K HN -0.205 nan 8.250 nan 0.000 0.474 44 K N 3.537 123.921 120.400 -0.028 0.000 2.350 44 K HA 0.233 4.813 4.320 0.434 0.000 0.279 44 K C -0.655 175.896 176.600 -0.081 0.000 1.027 44 K CA -0.516 55.700 56.287 -0.117 0.000 0.969 44 K CB 0.431 32.845 32.500 -0.143 0.000 0.954 44 K HN 0.481 nan 8.250 nan 0.000 0.474 45 V N 0.893 120.688 119.914 -0.199 0.000 2.962 45 V HA 0.622 5.002 4.120 0.434 0.000 0.313 45 V C -1.257 174.678 176.094 -0.265 0.000 1.099 45 V CA -1.095 61.183 62.300 -0.036 0.000 0.971 45 V CB 1.405 33.223 31.823 -0.008 0.000 1.028 45 V HN 0.603 nan 8.190 nan 0.000 0.430 46 F N 2.328 122.313 119.950 0.058 0.000 2.382 46 F HA 0.609 5.396 4.527 0.434 0.000 0.361 46 F C 0.227 175.901 175.800 -0.210 0.000 1.109 46 F CA -0.596 57.352 58.000 -0.086 0.000 1.031 46 F CB 1.417 40.557 39.000 0.234 0.000 1.234 46 F HN 0.487 nan 8.300 nan 0.000 0.445 47 N N 3.848 122.335 118.700 -0.354 0.000 2.446 47 N HA 0.325 5.325 4.740 0.434 0.000 0.265 47 N C -1.171 174.123 175.510 -0.360 0.000 0.975 47 N CA -0.532 52.306 53.050 -0.353 0.000 0.928 47 N CB 1.318 39.242 38.487 -0.938 0.000 1.160 47 N HN 0.411 nan 8.380 nan 0.000 0.495 48 Y N -0.115 120.433 120.300 0.413 0.000 2.567 48 Y HA 0.555 5.364 4.550 0.432 0.000 0.333 48 Y C 0.675 176.941 175.900 0.609 0.000 1.106 48 Y CA -0.652 57.701 58.100 0.422 0.000 1.157 48 Y CB 1.812 40.483 38.460 0.353 0.000 1.277 48 Y HN 0.174 nan 8.280 nan 0.000 0.490 49 T N 2.898 117.806 114.554 0.590 0.000 2.886 49 T HA 0.664 5.274 4.350 0.434 0.000 0.292 49 T C -1.699 173.189 174.700 0.312 0.000 1.012 49 T CA -0.626 61.733 62.100 0.431 0.000 0.982 49 T CB 1.362 70.450 68.868 0.367 0.000 1.018 49 T HN 0.551 nan 8.240 nan 0.000 0.451 50 L N 3.035 124.426 121.223 0.280 0.000 2.565 50 L HA 0.506 5.106 4.340 0.434 0.000 0.261 50 L C 0.231 177.196 176.870 0.159 0.000 0.932 50 L CA -0.331 54.618 54.840 0.181 0.000 0.878 50 L CB 1.588 43.720 42.059 0.122 0.000 1.333 50 L HN 0.904 nan 8.230 nan 0.000 0.409 51 N N 3.458 122.210 118.700 0.085 0.000 2.693 51 N HA -0.209 4.791 4.740 0.434 0.000 0.249 51 N C 0.757 176.299 175.510 0.055 0.000 1.119 51 N CA 0.983 54.068 53.050 0.059 0.000 0.717 51 N CB -0.409 38.110 38.487 0.053 0.000 1.071 51 N HN 1.333 nan 8.380 nan 0.000 0.555 52 G N -0.950 107.882 108.800 0.054 0.000 2.149 52 G HA2 -0.248 3.972 3.960 0.434 0.000 0.235 52 G HA3 -0.248 3.972 3.960 0.434 0.000 0.235 52 G C -0.544 174.338 174.900 -0.029 0.000 1.018 52 G CA 0.635 45.743 45.100 0.014 0.000 0.728 52 G HN 0.500 nan 8.290 nan 0.000 0.508 53 E N -0.486 119.704 120.200 -0.017 0.000 2.367 53 E HA 0.416 5.027 4.350 0.434 0.000 0.273 53 E C -0.154 176.294 176.600 -0.255 0.000 0.903 53 E CA -0.676 55.608 56.400 -0.192 0.000 0.764 53 E CB 1.301 30.842 29.700 -0.265 0.000 1.252 53 E HN 0.485 nan 8.360 nan 0.000 0.446 54 Q N 1.037 120.551 119.800 -0.477 0.000 2.230 54 Q HA 0.531 5.131 4.340 0.434 0.000 0.253 54 Q C -1.016 174.747 176.000 -0.394 0.000 0.919 54 Q CA -0.411 55.140 55.803 -0.420 0.000 0.908 54 Q CB 1.251 29.401 28.738 -0.980 0.000 1.245 54 Q HN 0.395 nan 8.270 nan 0.000 0.437 55 Y N -0.404 120.088 120.300 0.320 0.000 2.588 55 Y HA 0.481 5.291 4.550 0.433 0.000 0.343 55 Y C -0.336 175.915 175.900 0.585 0.000 1.065 55 Y CA -0.748 57.572 58.100 0.368 0.000 1.038 55 Y CB 2.498 41.135 38.460 0.295 0.000 1.297 55 Y HN 0.704 nan 8.280 nan 0.000 0.467 56 S N 0.953 117.080 115.700 0.712 0.000 2.550 56 S HA 0.573 5.303 4.470 0.434 0.000 0.270 56 S C -1.412 173.534 174.600 0.577 0.000 1.145 56 S CA -0.887 57.711 58.200 0.663 0.000 0.852 56 S CB 1.260 64.728 63.200 0.447 0.000 1.119 56 S HN 0.579 nan 8.310 nan 0.000 0.465 57 F N 2.536 122.717 119.950 0.386 0.000 2.538 57 F HA 0.459 5.243 4.527 0.428 0.000 0.371 57 F C 0.046 175.781 175.800 -0.108 0.000 1.087 57 F CA 0.498 58.377 58.000 -0.202 0.000 1.250 57 F CB 0.522 39.306 39.000 -0.360 0.000 1.110 57 F HN 0.773 nan 8.300 nan 0.000 0.570 58 D N 8.689 128.434 120.400 -1.091 0.000 2.469 58 D HA 0.303 5.203 4.640 0.434 0.000 0.251 58 D C -2.016 173.813 176.300 -0.784 0.000 1.173 58 D CA -2.493 51.135 54.000 -0.620 0.000 0.882 58 D CB 1.671 42.286 40.800 -0.309 0.000 1.129 58 D HN 0.233 nan 8.370 nan 0.000 0.549 59 P HA -0.017 nan 4.420 nan 0.000 0.231 59 P C 0.930 178.176 177.300 -0.090 0.000 1.158 59 P CA 0.657 63.659 63.100 -0.164 0.000 0.763 59 P CB -0.078 31.712 31.700 0.149 0.000 0.805 60 I N -3.941 116.556 120.570 -0.122 0.000 3.241 60 I HA 0.300 4.730 4.170 0.434 0.000 0.333 60 I C 0.003 176.060 176.117 -0.099 0.000 1.534 60 I CA -0.936 60.320 61.300 -0.074 0.000 0.979 60 I CB 0.152 38.139 38.000 -0.023 0.000 1.497 60 I HN -0.270 nan 8.210 nan 0.000 0.530 61 S N 1.191 116.795 115.700 -0.161 0.000 2.558 61 S HA 0.290 5.021 4.470 0.434 0.000 0.291 61 S C -2.370 172.174 174.600 -0.093 0.000 1.306 61 S CA -0.653 57.466 58.200 -0.134 0.000 1.056 61 S CB -0.377 62.715 63.200 -0.180 0.000 0.836 61 S HN 0.211 nan 8.310 nan 0.000 0.504 62 P HA 0.177 nan 4.420 nan 0.000 0.268 62 P C 0.003 177.269 177.300 -0.056 0.000 1.204 62 P CA -0.192 62.879 63.100 -0.047 0.000 0.768 62 P CB 0.373 32.056 31.700 -0.028 0.000 0.842 63 D N 1.500 121.864 120.400 -0.059 0.000 2.378 63 D HA -0.043 4.858 4.640 0.434 0.000 0.222 63 D C 1.047 177.317 176.300 -0.051 0.000 0.980 63 D CA 0.590 54.551 54.000 -0.066 0.000 0.907 63 D CB -0.364 40.398 40.800 -0.064 0.000 0.899 63 D HN 0.369 nan 8.370 nan 0.000 0.527 64 A N 0.083 122.881 122.820 -0.036 0.000 2.521 64 A HA 0.206 4.786 4.320 0.434 0.000 0.237 64 A C 0.925 178.496 177.584 -0.021 0.000 1.087 64 A CA 0.077 52.099 52.037 -0.024 0.000 0.777 64 A CB 0.421 19.412 19.000 -0.014 0.000 1.035 64 A HN 0.339 nan 8.150 nan 0.000 0.510 65 V N -0.819 119.088 119.914 -0.012 0.000 6.629 65 V HA -0.185 4.195 4.120 0.434 0.000 0.347 65 V C 0.334 176.420 176.094 -0.014 0.000 0.444 65 V CA 0.727 63.025 62.300 -0.004 0.000 0.717 65 V CB -2.770 29.058 31.823 0.009 0.000 0.354 65 V HN 1.832 nan 8.190 nan 0.000 0.961 66 V N -1.481 118.423 119.914 -0.017 0.000 2.443 66 V HA 0.475 4.855 4.120 0.434 0.000 0.326 66 V C 0.947 177.036 176.094 -0.008 0.000 1.580 66 V CA 0.949 63.235 62.300 -0.022 0.000 1.629 66 V CB 0.053 31.861 31.823 -0.026 0.000 1.471 66 V HN 0.587 nan 8.190 nan 0.000 0.532 67 T N 0.504 115.059 114.554 0.001 0.000 2.818 67 T HA 0.180 4.790 4.350 0.434 0.000 0.177 67 T C 0.730 175.443 174.700 0.021 0.000 0.760 67 T CA 0.709 62.817 62.100 0.013 0.000 1.490 67 T CB 0.283 69.163 68.868 0.019 0.000 2.555 67 T HN 0.526 nan 8.240 nan 0.000 0.410 68 T N 1.954 116.530 114.554 0.036 0.000 2.832 68 T HA 0.351 4.961 4.350 0.434 0.000 0.313 68 T C 0.162 174.906 174.700 0.073 0.000 1.035 68 T CA -0.346 61.785 62.100 0.053 0.000 0.950 68 T CB -0.530 68.375 68.868 0.063 0.000 0.984 68 T HN 0.294 nan 8.240 nan 0.000 0.486 69 N N 3.789 122.525 118.700 0.061 0.000 2.280 69 N HA 0.282 5.282 4.740 0.434 0.000 0.192 69 N C 1.571 177.169 175.510 0.146 0.000 1.109 69 N CA -0.046 53.051 53.050 0.080 0.000 0.855 69 N CB 0.340 38.809 38.487 -0.031 0.000 0.974 69 N HN 0.584 nan 8.380 nan 0.000 0.482 70 I N 0.817 121.458 120.570 0.118 0.000 2.286 70 I HA -0.165 4.265 4.170 0.434 0.000 0.245 70 I C 2.368 178.568 176.117 0.139 0.000 1.104 70 I CA 0.656 62.027 61.300 0.119 0.000 1.397 70 I CB -0.101 37.970 38.000 0.118 0.000 1.072 70 I HN 0.152 nan 8.210 nan 0.000 0.417 71 A N -0.130 122.792 122.820 0.170 0.000 2.019 71 A HA -0.279 4.301 4.320 0.434 0.000 0.219 71 A C 2.048 179.712 177.584 0.134 0.000 1.164 71 A CA 1.215 53.369 52.037 0.195 0.000 0.644 71 A CB -1.194 17.893 19.000 0.145 0.000 0.805 71 A HN 0.691 nan 8.150 nan 0.000 0.449 72 W N 0.832 122.111 121.300 -0.035 0.000 2.331 72 W HA -0.227 4.696 4.660 0.437 0.000 0.291 72 W C 1.999 178.416 176.519 -0.170 0.000 1.214 72 W CA 1.942 59.241 57.345 -0.077 0.000 1.228 72 W CB 0.005 29.427 29.460 -0.062 0.000 1.135 72 W HN 0.344 nan 8.180 nan 0.000 0.537 73 Q N -0.881 118.786 119.800 -0.223 0.000 2.226 73 Q HA -0.191 4.409 4.340 0.434 0.000 0.204 73 Q C 0.898 176.390 176.000 -0.847 0.000 0.975 73 Q CA 1.494 56.934 55.803 -0.604 0.000 0.866 73 Q CB -0.740 27.560 28.738 -0.730 0.000 0.915 73 Q HN 0.565 nan 8.270 nan 0.000 0.440 74 Y N -0.392 119.742 120.300 -0.276 0.000 2.636 74 Y HA 0.207 5.018 4.550 0.435 0.000 0.260 74 Y C 0.891 176.593 175.900 -0.329 0.000 1.177 74 Y CA -0.594 57.330 58.100 -0.293 0.000 1.209 74 Y CB 0.132 38.488 38.460 -0.174 0.000 1.166 74 Y HN -0.090 nan 8.280 nan 0.000 0.531 75 S N -1.296 114.187 115.700 -0.362 0.000 2.693 75 S HA 0.175 4.905 4.470 0.434 0.000 0.276 75 S C 0.669 175.017 174.600 -0.421 0.000 1.192 75 S CA -0.597 57.403 58.200 -0.333 0.000 0.994 75 S CB 1.344 64.344 63.200 -0.334 0.000 1.012 75 S HN 0.129 nan 8.310 nan 0.000 0.550 76 D N 0.759 120.977 120.400 -0.304 0.000 2.117 76 D HA -0.069 4.831 4.640 0.434 0.000 0.198 76 D C 2.040 178.001 176.300 -0.565 0.000 0.982 76 D CA 0.972 54.766 54.000 -0.344 0.000 0.828 76 D CB -0.680 40.012 40.800 -0.179 0.000 0.967 76 D HN 0.363 nan 8.370 nan 0.000 0.464 77 V N 1.974 121.543 119.914 -0.575 0.000 2.392 77 V HA -0.236 4.144 4.120 0.434 0.000 0.249 77 V C 2.253 178.002 176.094 -0.574 0.000 1.059 77 V CA 1.626 63.578 62.300 -0.580 0.000 1.051 77 V CB -0.679 31.062 31.823 -0.137 0.000 0.658 77 V HN 0.322 nan 8.190 nan 0.000 0.455 78 N N 0.845 119.008 118.700 -0.895 0.000 2.120 78 N HA -0.157 4.843 4.740 0.434 0.000 0.188 78 N C 1.781 176.946 175.510 -0.576 0.000 1.024 78 N CA 1.895 54.265 53.050 -1.134 0.000 0.852 78 N CB -0.049 37.462 38.487 -1.627 0.000 1.003 78 N HN 0.374 nan 8.380 nan 0.000 0.424 79 V N 1.131 120.727 119.914 -0.529 0.000 2.343 79 V HA -0.175 4.205 4.120 0.434 0.000 0.247 79 V C 2.677 178.677 176.094 -0.157 0.000 1.051 79 V CA 1.243 63.392 62.300 -0.252 0.000 1.036 79 V CB -0.499 31.187 31.823 -0.228 0.000 0.654 79 V HN 0.133 nan 8.190 nan 0.000 0.451 80 V N 0.398 120.056 119.914 -0.427 0.000 2.295 80 V HA -0.248 4.132 4.120 0.434 0.000 0.246 80 V C 2.749 178.444 176.094 -0.665 0.000 1.049 80 V CA 2.012 63.930 62.300 -0.636 0.000 1.024 80 V CB -1.179 30.090 31.823 -0.922 0.000 0.648 80 V HN 0.556 nan 8.190 nan 0.000 0.447 81 A N -0.375 122.046 122.820 -0.664 0.000 1.940 81 A HA -0.168 4.413 4.320 0.434 0.000 0.219 81 A C 2.391 180.005 177.584 0.050 0.000 1.176 81 A CA 2.165 54.061 52.037 -0.235 0.000 0.631 81 A CB -0.627 18.495 19.000 0.203 0.000 0.814 81 A HN 0.347 nan 8.150 nan 0.000 0.446 82 V N -0.923 118.983 119.914 -0.014 0.000 2.323 82 V HA -0.234 4.146 4.120 0.434 0.000 0.244 82 V C 2.312 178.328 176.094 -0.131 0.000 1.041 82 V CA 2.311 64.592 62.300 -0.032 0.000 1.025 82 V CB -1.006 30.822 31.823 0.009 0.000 0.656 82 V HN 0.727 nan 8.190 nan 0.000 0.451 83 H N -1.142 117.865 119.070 -0.105 0.000 2.387 83 H HA -0.208 4.607 4.556 0.433 0.000 0.299 83 H C 2.327 177.625 175.328 -0.049 0.000 1.099 83 H CA 2.122 58.113 56.048 -0.096 0.000 1.315 83 H CB -0.109 29.604 29.762 -0.081 0.000 1.380 83 H HN 0.565 nan 8.280 nan 0.000 0.513 84 H N -0.096 118.964 119.070 -0.016 0.000 2.357 84 H HA -0.033 4.781 4.556 0.431 0.000 0.301 84 H C 2.219 177.569 175.328 0.036 0.000 1.082 84 H CA 1.330 57.431 56.048 0.089 0.000 1.342 84 H CB -0.175 29.747 29.762 0.268 0.000 1.389 84 H HN 0.364 nan 8.280 nan 0.000 0.511 85 A N 0.561 123.423 122.820 0.071 0.000 1.883 85 A HA -0.138 4.442 4.320 0.434 0.000 0.217 85 A C 2.507 180.032 177.584 -0.098 0.000 1.186 85 A CA 1.643 53.704 52.037 0.040 0.000 0.624 85 A CB -0.946 18.088 19.000 0.056 0.000 0.822 85 A HN 0.471 nan 8.150 nan 0.000 0.444 86 L N -0.825 120.220 121.223 -0.296 0.000 2.017 86 L HA -0.185 4.415 4.340 0.434 0.000 0.208 86 L C 2.562 179.127 176.870 -0.508 0.000 1.073 86 L CA 1.204 55.629 54.840 -0.693 0.000 0.745 86 L CB -0.537 40.822 42.059 -1.167 0.000 0.894 86 L HN 0.365 nan 8.230 nan 0.000 0.432 87 L N -0.471 120.656 121.223 -0.160 0.000 2.187 87 L HA -0.189 4.412 4.340 0.434 0.000 0.213 87 L C 2.320 179.170 176.870 -0.034 0.000 1.100 87 L CA 1.757 56.673 54.840 0.126 0.000 0.765 87 L CB -0.669 41.529 42.059 0.231 0.000 0.904 87 L HN 0.471 nan 8.230 nan 0.000 0.437 88 T N -5.303 109.117 114.554 -0.223 0.000 3.069 88 T HA 0.044 4.655 4.350 0.434 0.000 0.252 88 T C 1.735 176.232 174.700 -0.338 0.000 1.053 88 T CA 0.381 62.354 62.100 -0.212 0.000 0.964 88 T CB 0.105 68.818 68.868 -0.258 0.000 1.005 88 T HN 0.333 nan 8.240 nan 0.000 0.532 89 S N 0.993 116.425 115.700 -0.446 0.000 2.414 89 S HA 0.368 5.098 4.470 0.434 0.000 0.227 89 S C 2.104 176.517 174.600 -0.311 0.000 1.022 89 S CA 0.795 58.556 58.200 -0.731 0.000 0.958 89 S CB -0.653 62.172 63.200 -0.626 0.000 0.797 89 S HN 1.146 nan 8.310 nan 0.000 0.493 90 G N 0.499 109.207 108.800 -0.152 0.000 2.253 90 G HA2 -0.156 4.064 3.960 0.434 0.000 0.209 90 G HA3 -0.156 4.064 3.960 0.434 0.000 0.209 90 G C -0.037 174.884 174.900 0.035 0.000 0.997 90 G CA -0.103 44.993 45.100 -0.007 0.000 0.640 90 G HN 0.477 nan 8.290 nan 0.000 0.496 91 L N 3.127 124.319 121.223 -0.052 0.000 2.467 91 L HA 0.400 5.000 4.340 0.434 0.000 0.270 91 L C -1.077 175.871 176.870 0.131 0.000 1.205 91 L CA -1.454 53.381 54.840 -0.008 0.000 0.828 91 L CB 0.374 42.306 42.059 -0.213 0.000 1.101 91 L HN 0.087 nan 8.230 nan 0.000 0.479 92 P HA 0.120 nan 4.420 nan 0.000 0.281 92 P C -0.796 176.271 177.300 -0.388 0.000 1.249 92 P CA -0.442 62.604 63.100 -0.089 0.000 0.810 92 P CB 1.168 32.827 31.700 -0.069 0.000 1.008 93 V N 2.527 122.088 119.914 -0.588 0.000 2.540 93 V HA 0.241 4.621 4.120 0.434 0.000 0.297 93 V C 1.088 176.759 176.094 -0.706 0.000 1.024 93 V CA 1.101 62.730 62.300 -1.118 0.000 1.105 93 V CB -0.394 31.061 31.823 -0.612 0.000 0.938 93 V HN 0.977 nan 8.190 nan 0.000 0.482 94 S N 3.157 118.405 115.700 -0.753 0.000 2.683 94 S HA 0.487 5.218 4.470 0.434 0.000 0.269 94 S C -1.016 173.534 174.600 -0.083 0.000 1.165 94 S CA -1.169 56.874 58.200 -0.263 0.000 0.840 94 S CB 1.399 64.514 63.200 -0.142 0.000 1.169 94 S HN 0.581 nan 8.310 nan 0.000 0.490 95 E N 0.244 120.431 120.200 -0.022 0.000 2.343 95 E HA 0.563 5.173 4.350 0.434 0.000 0.269 95 E C -0.541 176.085 176.600 0.043 0.000 1.047 95 E CA -0.713 55.701 56.400 0.023 0.000 0.874 95 E CB 1.495 31.197 29.700 0.003 0.000 1.033 95 E HN 0.683 nan 8.360 nan 0.000 0.409 96 V N -0.842 119.092 119.914 0.034 0.000 2.971 96 V HA 0.459 4.840 4.120 0.434 0.000 0.309 96 V C -0.947 175.095 176.094 -0.086 0.000 1.130 96 V CA -1.194 61.093 62.300 -0.022 0.000 0.964 96 V CB 2.240 34.035 31.823 -0.047 0.000 1.029 96 V HN 0.437 nan 8.190 nan 0.000 0.427 97 D N 2.673 123.003 120.400 -0.116 0.000 2.181 97 D HA 0.783 5.684 4.640 0.434 0.000 0.248 97 D C -0.211 175.946 176.300 -0.239 0.000 1.020 97 D CA 0.066 53.976 54.000 -0.149 0.000 0.891 97 D CB 2.203 42.929 40.800 -0.123 0.000 1.187 97 D HN 0.967 nan 8.370 nan 0.000 0.443 98 I N -2.431 117.972 120.570 -0.278 0.000 3.074 98 I HA 0.674 5.104 4.170 0.434 0.000 0.310 98 I C -1.374 174.555 176.117 -0.313 0.000 1.153 98 I CA -1.018 60.067 61.300 -0.360 0.000 0.993 98 I CB 2.268 40.006 38.000 -0.437 0.000 1.237 98 I HN -0.021 nan 8.210 nan 0.000 0.443 99 V N 3.092 122.822 119.914 -0.308 0.000 2.483 99 V HA 0.472 4.852 4.120 0.434 0.000 0.297 99 V C 0.214 176.264 176.094 -0.073 0.000 1.027 99 V CA -0.424 61.792 62.300 -0.140 0.000 0.855 99 V CB 1.217 33.019 31.823 -0.035 0.000 0.995 99 V HN 1.126 nan 8.190 nan 0.000 0.424 100 C N 2.430 121.711 119.300 -0.032 0.000 2.656 100 C HA 1.028 5.748 4.460 0.434 0.000 0.404 100 C C 0.544 175.584 174.990 0.082 0.000 1.423 100 C CA -0.259 58.773 59.018 0.024 0.000 1.784 100 C CB 1.497 29.275 27.740 0.063 0.000 2.093 100 C HN 0.924 nan 8.230 nan 0.000 0.492 101 T N -0.787 113.826 114.554 0.097 0.000 2.924 101 T HA 0.743 5.353 4.350 0.434 0.000 0.291 101 T C -1.018 173.736 174.700 0.091 0.000 1.045 101 T CA -0.633 61.517 62.100 0.084 0.000 1.015 101 T CB 1.199 70.108 68.868 0.068 0.000 1.103 101 T HN 0.801 nan 8.240 nan 0.000 0.496 102 L N 1.655 122.941 121.223 0.105 0.000 2.386 102 L HA 0.516 5.116 4.340 0.434 0.000 0.271 102 L C -2.599 174.336 176.870 0.110 0.000 0.993 102 L CA -2.766 52.141 54.840 0.112 0.000 0.819 102 L CB 2.865 45.044 42.059 0.200 0.000 1.294 102 L HN 0.467 nan 8.230 nan 0.000 0.414 103 P HA 0.049 nan 4.420 nan 0.000 0.267 103 P C 0.909 178.300 177.300 0.153 0.000 1.200 103 P CA -0.050 63.111 63.100 0.102 0.000 0.772 103 P CB 0.686 32.440 31.700 0.090 0.000 0.855 104 L N 1.520 122.843 121.223 0.167 0.000 2.021 104 L HA -0.261 4.339 4.340 0.434 0.000 0.215 104 L C 2.165 179.219 176.870 0.306 0.000 1.074 104 L CA 2.641 57.644 54.840 0.272 0.000 0.760 104 L CB -1.303 40.892 42.059 0.227 0.000 0.889 104 L HN 0.518 nan 8.230 nan 0.000 0.433 105 T N -4.680 109.995 114.554 0.202 0.000 3.148 105 T HA -0.008 4.602 4.350 0.434 0.000 0.253 105 T C 1.487 176.278 174.700 0.153 0.000 1.134 105 T CA 0.374 62.576 62.100 0.170 0.000 1.051 105 T CB 0.090 69.021 68.868 0.106 0.000 0.959 105 T HN 0.229 nan 8.240 nan 0.000 0.525 106 E N 0.057 120.355 120.200 0.163 0.000 2.206 106 E HA 0.141 4.751 4.350 0.434 0.000 0.195 106 E C 1.474 178.143 176.600 0.115 0.000 0.935 106 E CA 0.351 56.843 56.400 0.153 0.000 0.875 106 E CB -0.381 29.425 29.700 0.176 0.000 0.841 106 E HN 0.624 nan 8.360 nan 0.000 0.477 107 Y N 0.105 120.393 120.300 -0.021 0.000 2.242 107 Y HA -0.143 4.667 4.550 0.434 0.000 0.291 107 Y C 0.202 175.900 175.900 -0.337 0.000 1.137 107 Y CA 1.192 59.166 58.100 -0.210 0.000 1.181 107 Y CB 0.257 38.499 38.460 -0.364 0.000 0.989 107 Y HN -0.102 nan 8.280 nan 0.000 0.527 108 Y N 0.837 121.272 120.300 0.225 0.000 2.409 108 Y HA 0.272 5.082 4.550 0.433 0.000 0.339 108 Y C 0.132 176.074 175.900 0.070 0.000 1.033 108 Y CA -1.533 56.652 58.100 0.142 0.000 1.094 108 Y CB 0.787 39.355 38.460 0.180 0.000 1.210 108 Y HN 0.072 nan 8.280 nan 0.000 0.456 109 D N 0.550 121.074 120.400 0.207 0.000 2.478 109 D HA 0.114 5.014 4.640 0.434 0.000 0.269 109 D C 0.931 177.294 176.300 0.105 0.000 1.232 109 D CA -0.794 53.273 54.000 0.111 0.000 1.059 109 D CB 0.452 41.288 40.800 0.061 0.000 1.104 109 D HN 0.651 nan 8.370 nan 0.000 0.566 110 R N -0.698 119.835 120.500 0.054 0.000 2.328 110 R HA -0.012 4.588 4.340 0.434 0.000 0.207 110 R C 0.144 176.459 176.300 0.024 0.000 1.056 110 R CA 0.956 57.073 56.100 0.029 0.000 1.016 110 R CB -0.868 29.435 30.300 0.005 0.000 0.872 110 R HN 0.386 nan 8.270 nan 0.000 0.471 111 N N 0.649 119.373 118.700 0.040 0.000 2.230 111 N HA 0.066 5.066 4.740 0.434 0.000 0.202 111 N C -0.634 174.898 175.510 0.036 0.000 1.119 111 N CA -0.262 52.806 53.050 0.030 0.000 0.851 111 N CB 0.466 38.971 38.487 0.031 0.000 0.990 111 N HN 0.165 nan 8.380 nan 0.000 0.497 112 N N 1.339 120.073 118.700 0.056 0.000 2.754 112 N HA -0.179 4.821 4.740 0.434 0.000 0.248 112 N C -1.049 174.539 175.510 0.130 0.000 1.093 112 N CA 1.011 54.066 53.050 0.008 0.000 0.699 112 N CB -1.248 37.166 38.487 -0.121 0.000 1.016 112 N HN 0.543 nan 8.380 nan 0.000 0.552 113 Q N -0.447 119.504 119.800 0.252 0.000 2.345 113 Q HA 0.486 5.086 4.340 0.434 0.000 0.268 113 Q C -2.538 173.637 176.000 0.292 0.000 1.054 113 Q CA -1.924 54.042 55.803 0.271 0.000 0.835 113 Q CB 1.790 30.604 28.738 0.127 0.000 1.339 113 Q HN -0.060 nan 8.270 nan 0.000 0.447 114 P HA -0.153 nan 4.420 nan 0.000 0.261 114 P C -0.721 176.468 177.300 -0.185 0.000 1.173 114 P CA 0.371 63.373 63.100 -0.162 0.000 0.760 114 P CB 0.344 31.952 31.700 -0.153 0.000 0.783 115 N N 2.824 121.344 118.700 -0.301 0.000 2.767 115 N HA 0.010 5.010 4.740 0.434 0.000 0.238 115 N C 1.098 176.474 175.510 -0.224 0.000 1.083 115 N CA 0.061 53.002 53.050 -0.181 0.000 0.964 115 N CB 0.115 38.529 38.487 -0.123 0.000 1.252 115 N HN 0.318 nan 8.380 nan 0.000 0.512 116 T N -0.065 114.385 114.554 -0.172 0.000 2.737 116 T HA -0.227 4.383 4.350 0.434 0.000 0.269 116 T C 1.360 175.987 174.700 -0.121 0.000 1.040 116 T CA 1.404 63.415 62.100 -0.149 0.000 1.142 116 T CB -0.149 68.662 68.868 -0.096 0.000 0.861 116 T HN 0.582 nan 8.240 nan 0.000 0.456 117 E N 1.138 121.273 120.200 -0.108 0.000 2.077 117 E HA -0.195 4.415 4.350 0.434 0.000 0.193 117 E C 2.123 178.647 176.600 -0.127 0.000 0.989 117 E CA 1.283 57.618 56.400 -0.107 0.000 0.800 117 E CB -0.119 29.519 29.700 -0.103 0.000 0.746 117 E HN 0.472 nan 8.360 nan 0.000 0.452 118 N N 0.435 119.061 118.700 -0.124 0.000 2.188 118 N HA -0.101 4.899 4.740 0.434 0.000 0.184 118 N C 1.906 177.416 175.510 -0.000 0.000 1.018 118 N CA 0.890 53.892 53.050 -0.081 0.000 0.858 118 N CB -0.168 38.325 38.487 0.011 0.000 0.989 118 N HN 0.264 nan 8.380 nan 0.000 0.426 119 I N 1.194 121.708 120.570 -0.093 0.000 2.226 119 I HA -0.200 4.230 4.170 0.434 0.000 0.245 119 I C 2.032 178.140 176.117 -0.014 0.000 1.100 119 I CA 1.049 62.301 61.300 -0.079 0.000 1.374 119 I CB -0.059 37.811 38.000 -0.216 0.000 1.057 119 I HN 0.024 nan 8.210 nan 0.000 0.413 120 E N 0.495 120.670 120.200 -0.041 0.000 2.106 120 E HA -0.201 4.409 4.350 0.434 0.000 0.192 120 E C 2.167 178.760 176.600 -0.012 0.000 0.984 120 E CA 0.840 57.226 56.400 -0.024 0.000 0.806 120 E CB -0.326 29.348 29.700 -0.043 0.000 0.750 120 E HN 0.386 nan 8.360 nan 0.000 0.458 121 R N 0.982 121.459 120.500 -0.038 0.000 2.091 121 R HA -0.193 4.407 4.340 0.434 0.000 0.238 121 R C 2.193 178.533 176.300 0.066 0.000 1.136 121 R CA 1.854 57.920 56.100 -0.057 0.000 0.959 121 R CB 0.014 30.162 30.300 -0.253 0.000 0.856 121 R HN -0.115 nan 8.270 nan 0.000 0.437 122 K N 0.893 121.395 120.400 0.169 0.000 2.026 122 K HA -0.121 4.459 4.320 0.434 0.000 0.208 122 K C 1.760 178.415 176.600 0.092 0.000 1.048 122 K CA 1.796 58.170 56.287 0.145 0.000 0.929 122 K CB 0.017 32.615 32.500 0.162 0.000 0.713 122 K HN 0.102 nan 8.250 nan 0.000 0.439 123 K N -0.339 120.133 120.400 0.120 0.000 2.057 123 K HA -0.081 4.499 4.320 0.434 0.000 0.207 123 K C 2.097 178.771 176.600 0.123 0.000 1.049 123 K CA 1.362 57.742 56.287 0.155 0.000 0.931 123 K CB -0.245 32.306 32.500 0.085 0.000 0.714 123 K HN 0.247 nan 8.250 nan 0.000 0.440 124 A N 1.562 124.408 122.820 0.043 0.000 1.969 124 A HA -0.197 4.383 4.320 0.434 0.000 0.218 124 A C 1.898 179.462 177.584 -0.033 0.000 1.169 124 A CA 1.630 53.673 52.037 0.010 0.000 0.635 124 A CB -0.603 18.387 19.000 -0.016 0.000 0.810 124 A HN 0.271 nan 8.150 nan 0.000 0.445 125 N N -0.300 118.329 118.700 -0.118 0.000 2.094 125 N HA -0.171 4.829 4.740 0.434 0.000 0.191 125 N C 1.041 176.370 175.510 -0.302 0.000 1.023 125 N CA 1.726 54.610 53.050 -0.276 0.000 0.857 125 N CB -0.583 37.617 38.487 -0.478 0.000 1.013 125 N HN 0.497 nan 8.380 nan 0.000 0.426 126 F N -0.159 119.763 119.950 -0.047 0.000 2.771 126 F HA 0.138 4.924 4.527 0.432 0.000 0.299 126 F C 1.948 177.749 175.800 0.002 0.000 1.177 126 F CA 0.154 58.132 58.000 -0.037 0.000 1.450 126 F CB 0.144 39.105 39.000 -0.065 0.000 1.114 126 F HN -0.027 nan 8.300 nan 0.000 0.587 127 R N 0.188 120.763 120.500 0.125 0.000 2.280 127 R HA 0.047 4.647 4.340 0.434 0.000 0.195 127 R C 0.445 176.783 176.300 0.064 0.000 0.935 127 R CA 0.018 56.173 56.100 0.091 0.000 1.033 127 R CB 0.046 30.379 30.300 0.054 0.000 0.964 127 R HN 0.112 nan 8.270 nan 0.000 0.489 128 K N 1.798 122.221 120.400 0.038 0.000 2.472 128 K HA -0.030 4.550 4.320 0.434 0.000 0.280 128 K C -0.233 176.393 176.600 0.044 0.000 1.028 128 K CA 0.480 56.777 56.287 0.016 0.000 1.045 128 K CB 0.451 32.933 32.500 -0.030 0.000 0.902 128 K HN -0.276 nan 8.250 nan 0.000 0.478 129 K N 2.622 123.043 120.400 0.035 0.000 2.298 129 K HA 0.291 4.871 4.320 0.434 0.000 0.280 129 K C -0.139 176.470 176.600 0.015 0.000 1.032 129 K CA -0.030 56.276 56.287 0.032 0.000 0.958 129 K CB 0.563 33.084 32.500 0.035 0.000 0.978 129 K HN 0.468 nan 8.250 nan 0.000 0.472 130 I N 1.145 121.697 120.570 -0.030 0.000 2.785 130 I HA 0.505 4.935 4.170 0.434 0.000 0.302 130 I C -0.967 175.161 176.117 0.018 0.000 1.069 130 I CA -0.421 60.854 61.300 -0.042 0.000 1.045 130 I CB 2.119 39.951 38.000 -0.280 0.000 1.236 130 I HN 0.793 nan 8.210 nan 0.000 0.429 131 T N 4.145 118.774 114.554 0.125 0.000 2.909 131 T HA 0.600 5.210 4.350 0.434 0.000 0.299 131 T C -1.273 173.544 174.700 0.195 0.000 1.073 131 T CA -0.700 61.479 62.100 0.132 0.000 0.999 131 T CB 1.852 70.792 68.868 0.121 0.000 1.098 131 T HN 0.429 nan 8.240 nan 0.000 0.477 132 L N 2.031 123.315 121.223 0.101 0.000 2.346 132 L HA 0.682 5.282 4.340 0.434 0.000 0.276 132 L C -0.954 175.842 176.870 -0.124 0.000 1.006 132 L CA -0.664 54.162 54.840 -0.022 0.000 0.817 132 L CB 1.649 43.721 42.059 0.022 0.000 1.272 132 L HN 0.717 nan 8.230 nan 0.000 0.421 133 N N 3.250 121.780 118.700 -0.283 0.000 2.430 133 N HA 0.496 5.496 4.740 0.434 0.000 0.265 133 N C 0.854 176.197 175.510 -0.279 0.000 1.100 133 N CA 0.834 53.683 53.050 -0.335 0.000 0.961 133 N CB 1.187 39.308 38.487 -0.609 0.000 1.075 133 N HN 0.909 nan 8.380 nan 0.000 0.478 134 G N 0.403 109.085 108.800 -0.196 0.000 2.143 134 G HA2 -0.097 4.123 3.960 0.434 0.000 0.249 134 G HA3 -0.097 4.123 3.960 0.434 0.000 0.249 134 G C 0.325 175.143 174.900 -0.136 0.000 0.981 134 G CA 0.080 45.079 45.100 -0.168 0.000 0.665 134 G HN 0.991 nan 8.290 nan 0.000 0.528 135 G N -1.318 107.417 108.800 -0.108 0.000 2.559 135 G HA2 0.551 4.771 3.960 0.434 0.000 0.291 135 G HA3 0.551 4.771 3.960 0.434 0.000 0.291 135 G C -1.778 173.103 174.900 -0.031 0.000 1.424 135 G CA -0.150 44.908 45.100 -0.069 0.000 0.786 135 G HN 0.162 nan 8.290 nan 0.000 0.485 136 D N 0.594 120.982 120.400 -0.021 0.000 2.229 136 D HA 0.569 5.469 4.640 0.434 0.000 0.249 136 D C 0.449 176.773 176.300 0.039 0.000 1.027 136 D CA 0.062 54.056 54.000 -0.009 0.000 0.923 136 D CB 1.840 42.610 40.800 -0.050 0.000 1.174 136 D HN 0.556 nan 8.370 nan 0.000 0.443 137 T N -1.708 112.892 114.554 0.077 0.000 2.925 137 T HA 0.542 5.152 4.350 0.434 0.000 0.285 137 T C 0.258 175.069 174.700 0.186 0.000 1.021 137 T CA -0.769 61.452 62.100 0.201 0.000 1.042 137 T CB 0.593 69.563 68.868 0.169 0.000 1.037 137 T HN 0.039 nan 8.240 nan 0.000 0.481 138 F N 1.193 121.241 119.950 0.164 0.000 2.535 138 F HA 0.363 5.151 4.527 0.434 0.000 0.332 138 F C 1.488 177.378 175.800 0.150 0.000 1.208 138 F CA 0.059 58.122 58.000 0.104 0.000 1.330 138 F CB 0.395 39.418 39.000 0.037 0.000 1.167 138 F HN 0.554 nan 8.300 nan 0.000 0.597 139 T N 3.604 118.306 114.554 0.245 0.000 2.786 139 T HA 0.501 5.111 4.350 0.434 0.000 0.283 139 T C -0.144 174.632 174.700 0.127 0.000 0.992 139 T CA -0.492 61.715 62.100 0.179 0.000 0.954 139 T CB 0.510 69.429 68.868 0.085 0.000 0.934 139 T HN 0.243 nan 8.240 nan 0.000 0.440 140 I N 4.420 125.058 120.570 0.113 0.000 2.337 140 I HA 0.251 4.681 4.170 0.434 0.000 0.291 140 I C 0.968 177.087 176.117 0.002 0.000 1.046 140 I CA -0.547 60.747 61.300 -0.009 0.000 1.324 140 I CB 0.807 38.755 38.000 -0.086 0.000 1.409 140 I HN 0.443 nan 8.210 nan 0.000 0.494 141 K N 3.667 124.050 120.400 -0.029 0.000 2.878 141 K HA 0.169 4.749 4.320 0.434 0.000 0.204 141 K C -0.105 176.475 176.600 -0.034 0.000 1.093 141 K CA 0.029 56.305 56.287 -0.018 0.000 1.250 141 K CB -0.330 32.160 32.500 -0.017 0.000 1.692 141 K HN 0.467 nan 8.250 nan 0.000 0.470 142 D N 1.138 121.508 120.400 -0.050 0.000 2.390 142 D HA 0.158 5.058 4.640 0.434 0.000 0.249 142 D C -1.160 175.086 176.300 -0.089 0.000 1.144 142 D CA 0.011 53.979 54.000 -0.053 0.000 0.880 142 D CB 0.733 41.503 40.800 -0.049 0.000 1.182 142 D HN -0.151 nan 8.370 nan 0.000 0.451 143 V N 4.966 124.843 119.914 -0.062 0.000 2.407 143 V HA 0.328 4.708 4.120 0.434 0.000 0.291 143 V C 0.119 176.195 176.094 -0.030 0.000 1.018 143 V CA -0.790 61.464 62.300 -0.076 0.000 0.842 143 V CB 1.371 33.190 31.823 -0.006 0.000 0.996 143 V HN 0.469 nan 8.190 nan 0.000 0.426 144 K N 3.242 123.615 120.400 -0.045 0.000 2.156 144 K HA 0.815 5.395 4.320 0.434 0.000 0.254 144 K C -1.217 175.404 176.600 0.035 0.000 0.950 144 K CA -0.784 55.504 56.287 0.002 0.000 0.849 144 K CB 2.663 35.161 32.500 -0.004 0.000 1.100 144 K HN 0.415 nan 8.250 nan 0.000 0.434 145 V N 3.644 123.611 119.914 0.088 0.000 2.495 145 V HA 0.438 4.818 4.120 0.434 0.000 0.298 145 V C -0.358 175.839 176.094 0.171 0.000 1.031 145 V CA -0.759 61.626 62.300 0.143 0.000 0.871 145 V CB 1.568 33.505 31.823 0.191 0.000 0.988 145 V HN 0.738 nan 8.190 nan 0.000 0.432 146 M N 6.556 126.203 119.600 0.079 0.000 2.598 146 M HA 0.561 5.301 4.480 0.434 0.000 0.317 146 M C -2.685 173.446 176.300 -0.281 0.000 1.179 146 M CA -1.869 53.376 55.300 -0.091 0.000 0.936 146 M CB 3.090 35.657 32.600 -0.054 0.000 1.713 146 M HN 0.377 nan 8.290 nan 0.000 0.460 147 P HA 0.205 nan 4.420 nan 0.000 0.279 147 P C -1.167 176.015 177.300 -0.197 0.000 1.252 147 P CA -0.280 62.436 63.100 -0.640 0.000 0.811 147 P CB 0.707 31.840 31.700 -0.946 0.000 1.035 148 E N 0.040 120.207 120.200 -0.055 0.000 2.397 148 E HA 0.103 4.713 4.350 0.434 0.000 0.254 148 E C 0.908 177.513 176.600 0.007 0.000 1.231 148 E CA -0.096 56.303 56.400 -0.003 0.000 0.954 148 E CB 0.039 29.759 29.700 0.032 0.000 1.024 148 E HN 0.602 nan 8.360 nan 0.000 0.481 149 S N -0.460 115.245 115.700 0.009 0.000 1.694 149 S HA -0.316 4.414 4.470 0.434 0.000 0.236 149 S C 1.397 175.997 174.600 0.000 0.000 0.821 149 S CA 1.728 59.931 58.200 0.006 0.000 1.530 149 S CB -1.658 61.557 63.200 0.025 0.000 1.703 149 S HN 0.586 nan 8.310 nan 0.000 0.517 150 I N 3.128 123.705 120.570 0.011 0.000 2.151 150 I HA -0.135 4.295 4.170 0.434 0.000 0.243 150 I C -0.616 175.519 176.117 0.030 0.000 1.080 150 I CA 2.027 63.340 61.300 0.021 0.000 1.339 150 I CB -1.438 36.584 38.000 0.038 0.000 1.039 150 I HN 0.394 nan 8.210 nan 0.000 0.409 151 P HA -0.157 nan 4.420 nan 0.000 0.218 151 P C 1.506 178.821 177.300 0.025 0.000 1.148 151 P CA 1.724 64.821 63.100 -0.004 0.000 0.822 151 P CB -0.013 31.666 31.700 -0.036 0.000 0.784 152 A N -0.260 122.563 122.820 0.005 0.000 1.933 152 A HA -0.035 4.545 4.320 0.434 0.000 0.218 152 A C 2.292 179.855 177.584 -0.034 0.000 1.175 152 A CA 1.918 53.950 52.037 -0.008 0.000 0.628 152 A CB -1.653 17.337 19.000 -0.017 0.000 0.814 152 A HN 0.309 nan 8.150 nan 0.000 0.444 153 G N -2.997 105.780 108.800 -0.038 0.000 3.042 153 G HA2 0.074 4.294 3.960 0.434 0.000 0.212 153 G HA3 0.074 4.294 3.960 0.434 0.000 0.212 153 G C 1.141 175.981 174.900 -0.100 0.000 1.166 153 G CA 0.573 45.609 45.100 -0.107 0.000 0.767 153 G HN 0.492 nan 8.290 nan 0.000 0.546 154 Y N 1.455 121.680 120.300 -0.125 0.000 2.165 154 Y HA -0.144 4.666 4.550 0.433 0.000 0.286 154 Y C 2.623 178.445 175.900 -0.131 0.000 1.155 154 Y CA 1.882 59.914 58.100 -0.113 0.000 1.164 154 Y CB 0.208 38.617 38.460 -0.086 0.000 0.978 154 Y HN 0.233 nan 8.280 nan 0.000 0.513 155 E N -0.624 119.479 120.200 -0.162 0.000 2.058 155 E HA -0.198 4.413 4.350 0.434 0.000 0.194 155 E C 2.353 178.757 176.600 -0.327 0.000 0.997 155 E CA 1.726 57.992 56.400 -0.224 0.000 0.801 155 E CB -0.477 29.149 29.700 -0.123 0.000 0.746 155 E HN 0.387 nan 8.360 nan 0.000 0.450 156 V N 1.577 121.264 119.914 -0.379 0.000 2.358 156 V HA -0.224 4.156 4.120 0.434 0.000 0.246 156 V C 2.529 178.372 176.094 -0.418 0.000 1.047 156 V CA 1.192 63.201 62.300 -0.485 0.000 1.035 156 V CB -0.445 30.895 31.823 -0.805 0.000 0.658 156 V HN 0.209 nan 8.190 nan 0.000 0.452 157 L N -0.485 120.503 121.223 -0.391 0.000 2.079 157 L HA -0.283 4.317 4.340 0.434 0.000 0.210 157 L C 2.671 179.329 176.870 -0.353 0.000 1.081 157 L CA 1.675 56.313 54.840 -0.336 0.000 0.752 157 L CB -0.580 41.323 42.059 -0.261 0.000 0.896 157 L HN 0.396 nan 8.230 nan 0.000 0.433 158 Q N -0.502 119.009 119.800 -0.482 0.000 2.181 158 Q HA -0.201 4.399 4.340 0.434 0.000 0.205 158 Q C 1.897 177.754 176.000 -0.238 0.000 0.980 158 Q CA 1.151 56.715 55.803 -0.397 0.000 0.862 158 Q CB 0.031 28.505 28.738 -0.441 0.000 0.905 158 Q HN 0.473 nan 8.270 nan 0.000 0.429 159 E N -0.116 119.945 120.200 -0.231 0.000 2.371 159 E HA -0.016 4.594 4.350 0.434 0.000 0.194 159 E C -0.026 176.494 176.600 -0.134 0.000 1.012 159 E CA 0.210 56.519 56.400 -0.152 0.000 0.860 159 E CB 0.200 29.823 29.700 -0.129 0.000 0.811 159 E HN 0.159 nan 8.360 nan 0.000 0.502 160 L N 1.858 122.968 121.223 -0.187 0.000 2.371 160 L HA 0.118 4.718 4.340 0.434 0.000 0.272 160 L C 0.375 177.196 176.870 -0.082 0.000 1.124 160 L CA -0.220 54.522 54.840 -0.164 0.000 0.816 160 L CB 0.599 42.502 42.059 -0.260 0.000 1.129 160 L HN -0.145 nan 8.230 nan 0.000 0.448 161 D N 0.472 120.855 120.400 -0.028 0.000 2.362 161 D HA 0.025 4.925 4.640 0.434 0.000 0.242 161 D C 0.808 177.102 176.300 -0.009 0.000 1.132 161 D CA 0.015 54.010 54.000 -0.009 0.000 0.907 161 D CB 0.979 41.789 40.800 0.017 0.000 1.195 161 D HN 0.570 nan 8.370 nan 0.000 0.429 162 E N 0.938 121.135 120.200 -0.005 0.000 2.209 162 E HA -0.119 4.491 4.350 0.434 0.000 0.196 162 E C 1.483 178.091 176.600 0.014 0.000 0.993 162 E CA 0.916 57.316 56.400 -0.000 0.000 0.819 162 E CB -0.088 29.614 29.700 0.003 0.000 0.745 162 E HN 0.509 nan 8.360 nan 0.000 0.477 163 L N 0.481 121.717 121.223 0.022 0.000 2.418 163 L HA 0.032 4.632 4.340 0.434 0.000 0.218 163 L C 0.339 177.238 176.870 0.049 0.000 1.125 163 L CA -0.033 54.826 54.840 0.031 0.000 0.835 163 L CB 0.004 42.080 42.059 0.028 0.000 0.953 163 L HN 0.044 nan 8.230 nan 0.000 0.454 164 D N 0.064 120.498 120.400 0.057 0.000 2.411 164 D HA 0.382 5.282 4.640 0.434 0.000 0.251 164 D C 0.090 176.442 176.300 0.087 0.000 1.201 164 D CA 0.184 54.244 54.000 0.101 0.000 0.996 164 D CB 1.387 42.273 40.800 0.142 0.000 1.101 164 D HN 0.018 nan 8.370 nan 0.000 0.504 165 S N -0.326 115.462 115.700 0.146 0.000 2.535 165 S HA 0.506 5.236 4.470 0.434 0.000 0.272 165 S C -1.404 173.299 174.600 0.172 0.000 1.149 165 S CA -1.017 57.257 58.200 0.122 0.000 0.888 165 S CB 1.175 64.460 63.200 0.142 0.000 1.110 165 S HN 0.291 nan 8.310 nan 0.000 0.463 166 L N 2.345 123.614 121.223 0.077 0.000 2.295 166 L HA 0.766 5.366 4.340 0.434 0.000 0.285 166 L C -1.097 175.782 176.870 0.016 0.000 1.035 166 L CA -0.838 54.038 54.840 0.061 0.000 0.806 166 L CB 1.369 43.392 42.059 -0.060 0.000 1.214 166 L HN 0.843 nan 8.230 nan 0.000 0.426 167 L N 6.501 127.695 121.223 -0.047 0.000 2.257 167 L HA 0.553 5.153 4.340 0.434 0.000 0.290 167 L C -0.855 175.879 176.870 -0.227 0.000 1.044 167 L CA 0.187 54.880 54.840 -0.245 0.000 0.810 167 L CB 0.647 42.345 42.059 -0.603 0.000 1.193 167 L HN 0.542 nan 8.230 nan 0.000 0.425 168 I N 6.750 127.200 120.570 -0.200 0.000 2.330 168 I HA 0.357 4.787 4.170 0.434 0.000 0.289 168 I C -0.537 175.474 176.117 -0.177 0.000 1.001 168 I CA -0.321 60.885 61.300 -0.156 0.000 1.193 168 I CB 1.205 39.149 38.000 -0.093 0.000 1.345 168 I HN 0.486 nan 8.210 nan 0.000 0.461 169 I N 5.446 125.912 120.570 -0.174 0.000 2.355 169 I HA 0.232 4.662 4.170 0.434 0.000 0.288 169 I C -0.641 175.422 176.117 -0.090 0.000 0.999 169 I CA -0.290 60.918 61.300 -0.153 0.000 1.163 169 I CB 1.449 39.350 38.000 -0.166 0.000 1.316 169 I HN 0.501 nan 8.210 nan 0.000 0.454 170 D N 7.189 127.553 120.400 -0.060 0.000 2.440 170 D HA 0.343 5.243 4.640 0.434 0.000 0.239 170 D C -1.258 175.025 176.300 -0.027 0.000 1.084 170 D CA -0.465 53.513 54.000 -0.037 0.000 0.843 170 D CB 1.357 42.145 40.800 -0.020 0.000 1.097 170 D HN 0.215 nan 8.370 nan 0.000 0.531 171 L N 4.661 125.866 121.223 -0.031 0.000 2.264 171 L HA 0.757 5.357 4.340 0.434 0.000 0.287 171 L C 0.302 177.152 176.870 -0.033 0.000 1.039 171 L CA -0.097 54.727 54.840 -0.027 0.000 0.829 171 L CB 0.867 42.909 42.059 -0.027 0.000 1.211 171 L HN 0.451 nan 8.230 nan 0.000 0.427 172 G N 2.547 111.328 108.800 -0.031 0.000 2.671 172 G HA2 0.437 4.657 3.960 0.434 0.000 0.275 172 G HA3 0.437 4.657 3.960 0.434 0.000 0.275 172 G C 0.697 175.565 174.900 -0.054 0.000 1.368 172 G CA -0.210 44.864 45.100 -0.045 0.000 1.044 172 G HN 0.752 nan 8.290 nan 0.000 0.543 173 G N -1.280 107.477 108.800 -0.072 0.000 2.422 173 G HA2 0.005 4.225 3.960 0.434 0.000 0.218 173 G HA3 0.005 4.225 3.960 0.434 0.000 0.218 173 G C 1.352 176.210 174.900 -0.071 0.000 1.146 173 G CA 2.265 47.316 45.100 -0.082 0.000 0.769 173 G HN 1.176 nan 8.290 nan 0.000 0.547 174 T N -3.052 111.464 114.554 -0.063 0.000 3.087 174 T HA 0.356 4.966 4.350 0.434 0.000 0.283 174 T C 0.499 175.186 174.700 -0.021 0.000 0.956 174 T CA 0.689 62.760 62.100 -0.048 0.000 0.894 174 T CB 0.562 69.393 68.868 -0.061 0.000 1.160 174 T HN 0.510 nan 8.240 nan 0.000 0.532 175 T N 0.189 114.734 114.554 -0.014 0.000 2.864 175 T HA 0.750 5.360 4.350 0.434 0.000 0.299 175 T C -1.780 172.928 174.700 0.013 0.000 1.166 175 T CA -0.953 61.154 62.100 0.011 0.000 1.007 175 T CB 2.136 71.018 68.868 0.024 0.000 1.219 175 T HN 0.235 nan 8.240 nan 0.000 0.506 176 L N 1.368 122.611 121.223 0.034 0.000 2.406 176 L HA 0.732 5.332 4.340 0.434 0.000 0.270 176 L C -1.939 174.972 176.870 0.067 0.000 0.982 176 L CA -0.258 54.600 54.840 0.030 0.000 0.843 176 L CB 1.477 43.547 42.059 0.020 0.000 1.225 176 L HN 0.716 nan 8.230 nan 0.000 0.412 177 D N 5.819 126.252 120.400 0.055 0.000 2.498 177 D HA 0.616 5.516 4.640 0.434 0.000 0.247 177 D C -0.610 175.723 176.300 0.055 0.000 1.070 177 D CA 0.195 54.251 54.000 0.093 0.000 0.842 177 D CB 2.459 43.310 40.800 0.084 0.000 1.361 177 D HN 0.456 nan 8.370 nan 0.000 0.484 178 I N 1.029 121.662 120.570 0.105 0.000 2.545 178 I HA 0.430 4.860 4.170 0.434 0.000 0.292 178 I C -0.076 176.105 176.117 0.106 0.000 1.040 178 I CA -0.710 60.575 61.300 -0.025 0.000 1.068 178 I CB 1.995 39.848 38.000 -0.245 0.000 1.251 178 I HN 0.310 nan 8.210 nan 0.000 0.424 179 S N 4.612 120.312 115.700 -0.001 0.000 2.595 179 S HA 0.591 5.321 4.470 0.434 0.000 0.281 179 S C -1.135 173.503 174.600 0.064 0.000 1.117 179 S CA -0.767 57.509 58.200 0.128 0.000 0.873 179 S CB 2.431 65.674 63.200 0.072 0.000 1.108 179 S HN 0.684 nan 8.310 nan 0.000 0.477 180 Q N 1.609 121.523 119.800 0.190 0.000 2.309 180 Q HA 0.652 5.252 4.340 0.434 0.000 0.270 180 Q C -1.977 174.083 176.000 0.100 0.000 1.023 180 Q CA -0.684 55.212 55.803 0.156 0.000 0.758 180 Q CB 1.765 30.710 28.738 0.345 0.000 1.247 180 Q HN 0.709 nan 8.270 nan 0.000 0.455 181 V N 4.384 124.330 119.914 0.053 0.000 2.604 181 V HA 0.451 4.831 4.120 0.434 0.000 0.305 181 V C -0.076 176.032 176.094 0.025 0.000 1.043 181 V CA -0.993 61.322 62.300 0.026 0.000 0.888 181 V CB 1.827 33.652 31.823 0.003 0.000 0.995 181 V HN 0.872 nan 8.190 nan 0.000 0.429 182 M N 2.598 122.212 119.600 0.023 0.000 2.243 182 M HA 0.298 5.038 4.480 0.434 0.000 0.341 182 M C 1.028 177.321 176.300 -0.013 0.000 1.130 182 M CA 0.038 55.349 55.300 0.018 0.000 1.162 182 M CB 0.229 32.842 32.600 0.021 0.000 1.497 182 M HN 0.835 nan 8.290 nan 0.000 0.456 183 G N 1.730 110.514 108.800 -0.027 0.000 2.464 183 G HA2 0.012 4.233 3.960 0.434 0.000 0.231 183 G HA3 0.012 4.233 3.960 0.434 0.000 0.231 183 G C 0.346 175.209 174.900 -0.061 0.000 1.267 183 G CA -0.317 44.741 45.100 -0.069 0.000 0.863 183 G HN 0.869 nan 8.290 nan 0.000 0.559 184 K N -0.737 119.602 120.400 -0.102 0.000 3.088 184 K HA -0.197 4.383 4.320 0.434 0.000 0.273 184 K C 0.617 177.205 176.600 -0.021 0.000 1.111 184 K CA 0.503 56.739 56.287 -0.085 0.000 0.803 184 K CB -1.065 31.404 32.500 -0.052 0.000 1.226 184 K HN 0.645 nan 8.250 nan 0.000 0.485 185 L N -0.630 120.586 121.223 -0.012 0.000 3.660 185 L HA -0.243 4.357 4.340 0.434 0.000 0.440 185 L C 0.374 177.269 176.870 0.042 0.000 1.262 185 L CA 1.495 56.364 54.840 0.049 0.000 0.837 185 L CB -1.739 40.409 42.059 0.148 0.000 1.689 185 L HN 0.322 nan 8.230 nan 0.000 0.890 186 S N -0.262 115.450 115.700 0.020 0.000 2.743 186 S HA 0.610 5.340 4.470 0.434 0.000 0.230 186 S C 0.914 175.528 174.600 0.022 0.000 0.950 186 S CA 0.353 58.566 58.200 0.022 0.000 0.976 186 S CB 0.210 63.418 63.200 0.013 0.000 0.779 186 S HN 1.124 nan 8.310 nan 0.000 0.487 187 G N 0.953 109.766 108.800 0.021 0.000 2.316 187 G HA2 0.129 4.350 3.960 0.434 0.000 0.468 187 G HA3 0.129 4.350 3.960 0.434 0.000 0.468 187 G C -1.294 173.604 174.900 -0.004 0.000 1.523 187 G CA -1.201 43.906 45.100 0.012 0.000 0.972 187 G HN 0.218 nan 8.290 nan 0.000 0.667 188 I N 1.894 122.443 120.570 -0.034 0.000 2.312 188 I HA 0.335 4.765 4.170 0.434 0.000 0.290 188 I C 1.469 177.570 176.117 -0.027 0.000 1.008 188 I CA -0.208 61.054 61.300 -0.063 0.000 1.226 188 I CB 1.772 39.657 38.000 -0.193 0.000 1.371 188 I HN 0.604 nan 8.210 nan 0.000 0.468 189 S N 5.907 121.617 115.700 0.018 0.000 2.406 189 S HA 0.103 4.833 4.470 0.434 0.000 0.224 189 S C 0.543 175.157 174.600 0.024 0.000 1.030 189 S CA 0.797 59.018 58.200 0.036 0.000 0.958 189 S CB 0.238 63.486 63.200 0.080 0.000 0.811 189 S HN 0.689 nan 8.310 nan 0.000 0.489 190 K N -0.338 120.097 120.400 0.059 0.000 2.598 190 K HA 0.492 5.072 4.320 0.434 0.000 0.271 190 K C -2.210 174.478 176.600 0.147 0.000 0.947 190 K CA -0.589 55.711 56.287 0.022 0.000 0.854 190 K CB 1.235 33.641 32.500 -0.155 0.000 1.401 190 K HN 0.239 nan 8.250 nan 0.000 0.415 191 I N 3.268 123.897 120.570 0.099 0.000 2.533 191 I HA 0.333 4.763 4.170 0.434 0.000 0.290 191 I C -1.542 174.702 176.117 0.212 0.000 1.056 191 I CA -0.828 60.582 61.300 0.184 0.000 1.057 191 I CB 2.004 40.057 38.000 0.089 0.000 1.240 191 I HN 0.614 nan 8.210 nan 0.000 0.423 192 Y N 5.116 125.562 120.300 0.244 0.000 2.402 192 Y HA 0.614 5.424 4.550 0.433 0.000 0.325 192 Y C 0.162 176.155 175.900 0.155 0.000 1.009 192 Y CA -0.656 57.560 58.100 0.193 0.000 1.278 192 Y CB 1.584 40.232 38.460 0.314 0.000 1.105 192 Y HN 0.586 nan 8.280 nan 0.000 0.476 193 G N 3.303 112.197 108.800 0.157 0.000 2.367 193 G HA2 0.368 4.588 3.960 0.434 0.000 0.314 193 G HA3 0.368 4.588 3.960 0.434 0.000 0.314 193 G C -1.573 173.434 174.900 0.178 0.000 1.130 193 G CA -0.330 44.868 45.100 0.164 0.000 0.864 193 G HN 0.537 nan 8.290 nan 0.000 0.486 194 D N 0.371 120.884 120.400 0.188 0.000 2.476 194 D HA 0.223 5.123 4.640 0.434 0.000 0.251 194 D C 0.964 177.323 176.300 0.098 0.000 1.291 194 D CA -0.560 53.546 54.000 0.175 0.000 0.939 194 D CB 1.514 42.451 40.800 0.229 0.000 1.221 194 D HN 0.258 nan 8.370 nan 0.000 0.567 195 S N 1.214 116.957 115.700 0.072 0.000 2.605 195 S HA -0.020 4.710 4.470 0.434 0.000 0.217 195 S C 1.417 176.038 174.600 0.036 0.000 0.958 195 S CA 0.355 58.583 58.200 0.047 0.000 0.919 195 S CB -0.137 63.088 63.200 0.041 0.000 0.780 195 S HN 0.288 nan 8.310 nan 0.000 0.507 196 S N 0.843 116.570 115.700 0.044 0.000 2.528 196 S HA 0.402 5.132 4.470 0.434 0.000 0.219 196 S C 0.318 174.930 174.600 0.019 0.000 0.985 196 S CA -0.381 57.838 58.200 0.032 0.000 0.914 196 S CB -0.414 62.810 63.200 0.039 0.000 0.776 196 S HN 0.529 nan 8.310 nan 0.000 0.526 197 L N -0.289 120.944 121.223 0.018 0.000 2.506 197 L HA 0.747 5.347 4.340 0.434 0.000 0.257 197 L C -0.001 176.867 176.870 -0.003 0.000 0.964 197 L CA -0.516 54.326 54.840 0.004 0.000 0.836 197 L CB 2.212 44.273 42.059 0.004 0.000 1.384 197 L HN 0.286 nan 8.230 nan 0.000 0.410 198 G N 0.088 108.878 108.800 -0.016 0.000 2.749 198 G HA2 0.454 4.674 3.960 0.434 0.000 0.300 198 G HA3 0.454 4.674 3.960 0.434 0.000 0.300 198 G C 0.208 175.089 174.900 -0.032 0.000 1.352 198 G CA -0.389 44.696 45.100 -0.026 0.000 0.789 198 G HN 0.230 nan 8.290 nan 0.000 0.509 199 V N 1.166 121.056 119.914 -0.041 0.000 2.594 199 V HA -0.164 4.216 4.120 0.434 0.000 0.253 199 V C 3.150 179.216 176.094 -0.046 0.000 1.069 199 V CA 2.748 65.022 62.300 -0.044 0.000 1.082 199 V CB -0.397 31.395 31.823 -0.053 0.000 0.680 199 V HN 0.901 nan 8.190 nan 0.000 0.469 200 S N 0.236 115.905 115.700 -0.053 0.000 2.465 200 S HA -0.204 4.526 4.470 0.434 0.000 0.241 200 S C 1.861 176.436 174.600 -0.041 0.000 1.000 200 S CA 1.623 59.790 58.200 -0.055 0.000 0.964 200 S CB -0.571 62.591 63.200 -0.063 0.000 0.763 200 S HN 0.483 nan 8.310 nan 0.000 0.512 201 L N 1.523 122.726 121.223 -0.033 0.000 2.056 201 L HA 0.057 4.657 4.340 0.434 0.000 0.207 201 L C 2.407 179.263 176.870 -0.023 0.000 1.078 201 L CA 1.411 56.237 54.840 -0.025 0.000 0.749 201 L CB -0.479 41.569 42.059 -0.019 0.000 0.901 201 L HN 0.235 nan 8.230 nan 0.000 0.433 202 V N -1.214 118.685 119.914 -0.025 0.000 2.379 202 V HA -0.208 4.172 4.120 0.434 0.000 0.245 202 V C 2.426 178.506 176.094 -0.023 0.000 1.044 202 V CA 1.975 64.262 62.300 -0.022 0.000 1.036 202 V CB -1.004 30.806 31.823 -0.022 0.000 0.664 202 V HN 0.487 nan 8.190 nan 0.000 0.453 203 T N -0.414 114.121 114.554 -0.033 0.000 2.684 203 T HA -0.227 4.383 4.350 0.434 0.000 0.267 203 T C 2.165 176.845 174.700 -0.033 0.000 1.036 203 T CA 2.044 64.121 62.100 -0.038 0.000 1.148 203 T CB -0.324 68.510 68.868 -0.057 0.000 0.863 203 T HN 0.484 nan 8.240 nan 0.000 0.436 204 S N 0.732 116.412 115.700 -0.033 0.000 2.368 204 S HA -0.068 4.662 4.470 0.434 0.000 0.225 204 S C 2.390 176.979 174.600 -0.018 0.000 1.030 204 S CA 1.295 59.479 58.200 -0.028 0.000 0.999 204 S CB -0.526 62.657 63.200 -0.027 0.000 0.844 204 S HN 0.520 nan 8.310 nan 0.000 0.459 205 A N 0.712 123.523 122.820 -0.015 0.000 1.902 205 A HA -0.026 4.554 4.320 0.434 0.000 0.217 205 A C 2.320 179.901 177.584 -0.005 0.000 1.181 205 A CA 1.838 53.870 52.037 -0.009 0.000 0.623 205 A CB -0.994 18.001 19.000 -0.008 0.000 0.818 205 A HN 0.456 nan 8.150 nan 0.000 0.443 206 V N 0.133 120.043 119.914 -0.005 0.000 2.358 206 V HA -0.253 4.127 4.120 0.434 0.000 0.246 206 V C 2.415 178.510 176.094 0.002 0.000 1.047 206 V CA 2.292 64.594 62.300 0.002 0.000 1.035 206 V CB -0.646 31.180 31.823 0.005 0.000 0.658 206 V HN 0.542 nan 8.190 nan 0.000 0.452 207 K N -0.092 120.304 120.400 -0.007 0.000 2.148 207 K HA -0.219 4.361 4.320 0.434 0.000 0.204 207 K C 1.907 178.504 176.600 -0.004 0.000 1.050 207 K CA 1.796 58.079 56.287 -0.007 0.000 0.942 207 K CB -0.244 32.245 32.500 -0.018 0.000 0.724 207 K HN 0.518 nan 8.250 nan 0.000 0.446 208 D N 0.593 120.990 120.400 -0.005 0.000 2.149 208 D HA -0.074 4.826 4.640 0.434 0.000 0.201 208 D C 1.766 178.066 176.300 0.001 0.000 0.972 208 D CA 1.014 55.012 54.000 -0.003 0.000 0.835 208 D CB 0.117 40.915 40.800 -0.005 0.000 0.966 208 D HN 0.164 nan 8.370 nan 0.000 0.476 209 A N -0.168 122.654 122.820 0.003 0.000 1.969 209 A HA 0.001 4.581 4.320 0.434 0.000 0.218 209 A C 1.986 179.575 177.584 0.009 0.000 1.169 209 A CA 0.865 52.906 52.037 0.006 0.000 0.635 209 A CB -0.424 18.581 19.000 0.008 0.000 0.810 209 A HN 0.382 nan 8.150 nan 0.000 0.445 210 L N -0.406 120.822 121.223 0.010 0.000 2.728 210 L HA 0.124 4.724 4.340 0.434 0.000 0.238 210 L C 0.173 177.048 176.870 0.009 0.000 1.143 210 L CA 0.092 54.939 54.840 0.012 0.000 0.937 210 L CB 0.066 42.135 42.059 0.017 0.000 1.225 210 L HN 0.249 nan 8.230 nan 0.000 0.507 211 S N 1.217 116.921 115.700 0.006 0.000 3.524 211 S HA -0.164 4.566 4.470 0.434 0.000 0.377 211 S C 0.089 174.692 174.600 0.005 0.000 0.949 211 S CA 0.442 58.644 58.200 0.004 0.000 1.264 211 S CB -1.923 61.280 63.200 0.005 0.000 0.918 211 S HN 0.289 nan 8.310 nan 0.000 0.517 212 L N 0.421 121.646 121.223 0.003 0.000 2.375 212 L HA 0.749 5.349 4.340 0.434 0.000 0.268 212 L C 0.942 177.811 176.870 -0.002 0.000 1.058 212 L CA -0.815 54.028 54.840 0.004 0.000 0.803 212 L CB 0.811 42.872 42.059 0.005 0.000 1.212 212 L HN 0.469 nan 8.230 nan 0.000 0.451 213 A N 1.538 124.358 122.820 -0.000 0.000 2.520 213 A HA 0.180 4.761 4.320 0.434 0.000 0.235 213 A C 0.261 177.836 177.584 -0.016 0.000 1.065 213 A CA -0.207 51.827 52.037 -0.005 0.000 0.764 213 A CB 0.053 19.052 19.000 -0.002 0.000 1.002 213 A HN 0.630 nan 8.150 nan 0.000 0.502 214 R N 1.754 122.242 120.500 -0.020 0.000 4.496 214 R HA 0.198 4.798 4.340 0.434 0.000 0.211 214 R C 0.153 176.429 176.300 -0.040 0.000 1.738 214 R CA 0.578 56.660 56.100 -0.030 0.000 1.528 214 R CB -1.235 29.050 30.300 -0.025 0.000 1.414 214 R HN 0.925 nan 8.270 nan 0.000 0.812 215 T N -4.162 110.363 114.554 -0.048 0.000 2.812 215 T HA 0.275 4.885 4.350 0.434 0.000 0.294 215 T C 0.942 175.589 174.700 -0.089 0.000 1.159 215 T CA -0.914 61.149 62.100 -0.062 0.000 1.008 215 T CB 1.989 70.831 68.868 -0.045 0.000 1.289 215 T HN -0.045 nan 8.240 nan 0.000 0.514 216 K N 0.693 121.026 120.400 -0.113 0.000 2.211 216 K HA 0.103 4.683 4.320 0.434 0.000 0.204 216 K C 2.191 178.706 176.600 -0.143 0.000 1.047 216 K CA 2.069 58.259 56.287 -0.162 0.000 0.935 216 K CB -1.151 31.250 32.500 -0.166 0.000 0.728 216 K HN 0.764 nan 8.250 nan 0.000 0.452 217 G N -0.389 108.386 108.800 -0.041 0.000 2.469 217 G HA2 -0.296 3.924 3.960 0.434 0.000 0.219 217 G HA3 -0.296 3.924 3.960 0.434 0.000 0.219 217 G C 1.364 176.293 174.900 0.048 0.000 1.150 217 G CA 1.360 46.490 45.100 0.050 0.000 0.763 217 G HN 0.499 nan 8.290 nan 0.000 0.561 218 S N 0.607 116.295 115.700 -0.020 0.000 2.605 218 S HA 0.108 4.838 4.470 0.434 0.000 0.217 218 S C 2.186 176.735 174.600 -0.084 0.000 0.958 218 S CA 0.923 59.115 58.200 -0.013 0.000 0.919 218 S CB 0.110 63.304 63.200 -0.010 0.000 0.780 218 S HN 0.528 nan 8.310 nan 0.000 0.507 219 S N 1.046 116.603 115.700 -0.239 0.000 2.383 219 S HA -0.128 4.602 4.470 0.434 0.000 0.227 219 S C 1.527 175.936 174.600 -0.318 0.000 1.026 219 S CA 0.628 58.627 58.200 -0.335 0.000 0.981 219 S CB -0.979 61.921 63.200 -0.499 0.000 0.818 219 S HN 0.561 nan 8.310 nan 0.000 0.472 220 Y N 1.636 121.953 120.300 0.028 0.000 2.200 220 Y HA 0.131 4.924 4.550 0.404 0.000 0.290 220 Y C 2.470 178.407 175.900 0.062 0.000 1.137 220 Y CA 0.491 58.618 58.100 0.045 0.000 1.163 220 Y CB -0.776 37.716 38.460 0.054 0.000 0.988 220 Y HN 0.231 nan 8.280 nan 0.000 0.518 221 L N -0.483 120.848 121.223 0.179 0.000 2.046 221 L HA -0.206 4.394 4.340 0.434 0.000 0.208 221 L C 2.438 179.370 176.870 0.103 0.000 1.077 221 L CA 1.565 56.490 54.840 0.142 0.000 0.747 221 L CB -0.556 41.566 42.059 0.104 0.000 0.896 221 L HN 0.293 nan 8.230 nan 0.000 0.432 222 A N -0.358 122.490 122.820 0.046 0.000 1.902 222 A HA -0.236 4.344 4.320 0.434 0.000 0.217 222 A C 1.869 179.469 177.584 0.027 0.000 1.181 222 A CA 1.876 53.926 52.037 0.023 0.000 0.623 222 A CB -0.582 18.406 19.000 -0.020 0.000 0.818 222 A HN 0.490 nan 8.150 nan 0.000 0.443 223 D N 0.101 120.512 120.400 0.019 0.000 2.144 223 D HA -0.117 4.783 4.640 0.434 0.000 0.200 223 D C 1.281 177.607 176.300 0.043 0.000 0.978 223 D CA 1.281 55.289 54.000 0.014 0.000 0.833 223 D CB -0.388 40.417 40.800 0.009 0.000 0.961 223 D HN 0.344 nan 8.370 nan 0.000 0.470 224 D N 0.648 121.119 120.400 0.118 0.000 2.104 224 D HA -0.097 4.803 4.640 0.434 0.000 0.194 224 D C 2.318 178.732 176.300 0.190 0.000 0.994 224 D CA 0.389 54.507 54.000 0.196 0.000 0.830 224 D CB -0.272 40.724 40.800 0.327 0.000 0.959 224 D HN 0.263 nan 8.370 nan 0.000 0.452 225 I N 0.640 121.312 120.570 0.171 0.000 2.208 225 I HA -0.260 4.170 4.170 0.434 0.000 0.245 225 I C 2.398 178.557 176.117 0.070 0.000 1.097 225 I CA 0.810 62.198 61.300 0.147 0.000 1.363 225 I CB -0.150 37.916 38.000 0.110 0.000 1.051 225 I HN -0.006 nan 8.210 nan 0.000 0.413 226 I N 0.511 121.097 120.570 0.026 0.000 2.163 226 I HA -0.299 4.131 4.170 0.434 0.000 0.240 226 I C 2.489 178.568 176.117 -0.064 0.000 1.081 226 I CA 1.640 62.931 61.300 -0.014 0.000 1.353 226 I CB -0.274 37.712 38.000 -0.023 0.000 1.054 226 I HN 0.130 nan 8.210 nan 0.000 0.407 227 I N 0.126 120.622 120.570 -0.123 0.000 2.208 227 I HA -0.317 4.113 4.170 0.434 0.000 0.245 227 I C 1.610 177.496 176.117 -0.385 0.000 1.097 227 I CA 1.714 62.852 61.300 -0.270 0.000 1.363 227 I CB -0.431 37.340 38.000 -0.381 0.000 1.051 227 I HN 0.304 nan 8.210 nan 0.000 0.413 228 H N -0.120 118.815 119.070 -0.225 0.000 2.519 228 H HA 0.102 4.871 4.556 0.355 0.000 0.289 228 H C 1.701 176.969 175.328 -0.100 0.000 1.040 228 H CA -0.223 55.661 56.048 -0.274 0.000 1.165 228 H CB 0.008 29.341 29.762 -0.716 0.000 1.462 228 H HN 0.261 nan 8.280 nan 0.000 0.555 229 R N 1.070 121.582 120.500 0.019 0.000 2.211 229 R HA -0.148 4.452 4.340 0.434 0.000 0.240 229 R C 0.759 177.082 176.300 0.039 0.000 1.144 229 R CA 1.443 57.565 56.100 0.037 0.000 0.992 229 R CB -0.263 30.044 30.300 0.011 0.000 0.869 229 R HN 0.210 nan 8.270 nan 0.000 0.462 230 K N 0.514 120.929 120.400 0.026 0.000 2.387 230 K HA 0.056 4.636 4.320 0.434 0.000 0.198 230 K C -0.222 176.408 176.600 0.050 0.000 1.022 230 K CA 0.039 56.343 56.287 0.028 0.000 1.128 230 K CB 0.443 32.948 32.500 0.009 0.000 0.853 230 K HN 0.117 nan 8.250 nan 0.000 0.523 231 D N 1.003 121.453 120.400 0.083 0.000 2.462 231 D HA 0.104 5.004 4.640 0.434 0.000 0.249 231 D C 0.195 176.572 176.300 0.128 0.000 1.117 231 D CA -0.166 53.899 54.000 0.109 0.000 0.900 231 D CB 0.403 41.294 40.800 0.151 0.000 1.039 231 D HN -0.013 nan 8.370 nan 0.000 0.516 232 N N 2.746 121.497 118.700 0.086 0.000 2.137 232 N HA -0.182 4.818 4.740 0.434 0.000 0.190 232 N C 1.117 176.669 175.510 0.070 0.000 1.017 232 N CA 0.999 54.092 53.050 0.072 0.000 0.859 232 N CB -0.035 38.479 38.487 0.046 0.000 1.002 232 N HN 0.570 nan 8.380 nan 0.000 0.428 233 N N 0.216 118.959 118.700 0.071 0.000 2.043 233 N HA -0.200 4.800 4.740 0.434 0.000 0.193 233 N C 1.830 177.366 175.510 0.043 0.000 1.037 233 N CA 1.030 54.109 53.050 0.049 0.000 0.851 233 N CB -0.283 38.235 38.487 0.051 0.000 1.027 233 N HN 0.294 nan 8.380 nan 0.000 0.422 234 Y N 1.626 121.903 120.300 -0.038 0.000 2.200 234 Y HA -0.079 4.543 4.550 0.121 0.000 0.290 234 Y C 1.956 177.814 175.900 -0.071 0.000 1.137 234 Y CA 1.135 59.175 58.100 -0.100 0.000 1.163 234 Y CB -0.109 38.231 38.460 -0.201 0.000 0.988 234 Y HN 0.006 nan 8.280 nan 0.000 0.518 235 L N 0.121 121.475 121.223 0.219 0.000 2.083 235 L HA -0.206 4.394 4.340 0.434 0.000 0.209 235 L C 2.450 179.333 176.870 0.021 0.000 1.083 235 L CA 1.454 56.384 54.840 0.150 0.000 0.752 235 L CB -0.548 41.595 42.059 0.140 0.000 0.899 235 L HN 0.095 nan 8.230 nan 0.000 0.433 236 K N 0.063 120.464 120.400 0.001 0.000 2.032 236 K HA -0.200 4.380 4.320 0.434 0.000 0.209 236 K C 2.202 178.763 176.600 -0.065 0.000 1.048 236 K CA 1.532 57.805 56.287 -0.023 0.000 0.927 236 K CB -0.082 32.408 32.500 -0.017 0.000 0.712 236 K HN 0.205 nan 8.250 nan 0.000 0.441 237 Q N -0.542 119.181 119.800 -0.129 0.000 2.245 237 Q HA -0.055 4.545 4.340 0.434 0.000 0.201 237 Q C 2.134 178.015 176.000 -0.199 0.000 0.955 237 Q CA 1.083 56.783 55.803 -0.171 0.000 0.870 237 Q CB -0.093 28.506 28.738 -0.231 0.000 0.945 237 Q HN 0.182 nan 8.270 nan 0.000 0.461 238 R N 0.261 120.613 120.500 -0.248 0.000 2.090 238 R HA 0.075 4.675 4.340 0.434 0.000 0.219 238 R C 0.636 176.906 176.300 -0.050 0.000 1.100 238 R CA 0.226 56.216 56.100 -0.183 0.000 0.991 238 R CB 0.084 30.267 30.300 -0.195 0.000 0.893 238 R HN 0.025 nan 8.270 nan 0.000 0.443 239 I N 4.096 124.657 120.570 -0.016 0.000 2.742 239 I HA -0.123 4.307 4.170 0.434 0.000 0.287 239 I C -0.237 175.880 176.117 -0.001 0.000 1.186 239 I CA 0.277 61.584 61.300 0.011 0.000 1.417 239 I CB -0.408 37.604 38.000 0.021 0.000 1.377 239 I HN 0.441 nan 8.210 nan 0.000 0.556 240 N N 4.641 123.346 118.700 0.008 0.000 2.458 240 N HA -0.250 4.750 4.740 0.434 0.000 0.284 240 N C 0.652 176.162 175.510 -0.001 0.000 1.174 240 N CA 1.010 54.063 53.050 0.005 0.000 1.141 240 N CB -0.831 37.663 38.487 0.011 0.000 1.358 240 N HN 0.685 nan 8.380 nan 0.000 0.523 241 D N -2.103 118.292 120.400 -0.009 0.000 2.778 241 D HA -0.369 4.532 4.640 0.434 0.000 0.192 241 D C 0.398 176.694 176.300 -0.007 0.000 1.100 241 D CA 2.303 56.296 54.000 -0.012 0.000 1.025 241 D CB -0.733 40.062 40.800 -0.009 0.000 1.093 241 D HN 0.831 nan 8.370 nan 0.000 0.400 242 E N -0.811 119.388 120.200 -0.001 0.000 4.452 242 E HA 0.278 4.888 4.350 0.434 0.000 0.538 242 E C -0.249 176.353 176.600 0.002 0.000 0.919 242 E CA 0.007 56.408 56.400 0.001 0.000 3.456 242 E CB 0.211 29.913 29.700 0.004 0.000 2.092 242 E HN 0.175 nan 8.360 nan 0.000 0.530 243 N N -0.830 117.873 118.700 0.005 0.000 2.620 243 N HA 0.137 5.137 4.740 0.434 0.000 0.277 243 N C -1.275 174.241 175.510 0.010 0.000 1.726 243 N CA -0.017 53.038 53.050 0.007 0.000 0.840 243 N CB 0.545 39.036 38.487 0.006 0.000 1.379 243 N HN 0.143 nan 8.380 nan 0.000 0.506 244 K N 0.300 120.708 120.400 0.012 0.000 2.437 244 K HA 0.273 4.853 4.320 0.434 0.000 0.198 244 K C 1.136 177.747 176.600 0.018 0.000 1.024 244 K CA 0.063 56.358 56.287 0.014 0.000 1.148 244 K CB 0.365 32.873 32.500 0.014 0.000 0.860 244 K HN 0.412 nan 8.250 nan 0.000 0.515 245 I N 0.591 121.174 120.570 0.020 0.000 2.315 245 I HA -0.348 4.082 4.170 0.434 0.000 0.251 245 I C 1.888 178.019 176.117 0.023 0.000 1.125 245 I CA 1.219 62.535 61.300 0.027 0.000 1.392 245 I CB -0.236 37.780 38.000 0.027 0.000 1.065 245 I HN 0.127 nan 8.210 nan 0.000 0.424 246 S N 0.740 116.450 115.700 0.017 0.000 2.345 246 S HA -0.096 4.634 4.470 0.434 0.000 0.219 246 S C 2.063 176.671 174.600 0.014 0.000 1.031 246 S CA 1.213 59.422 58.200 0.015 0.000 0.984 246 S CB -0.243 62.964 63.200 0.011 0.000 0.874 246 S HN 0.517 nan 8.310 nan 0.000 0.451 247 I N 1.065 121.642 120.570 0.013 0.000 2.394 247 I HA -0.063 4.367 4.170 0.434 0.000 0.251 247 I C 2.118 178.242 176.117 0.013 0.000 1.136 247 I CA 1.023 62.330 61.300 0.011 0.000 1.425 247 I CB -0.088 37.918 38.000 0.010 0.000 1.079 247 I HN 0.195 nan 8.210 nan 0.000 0.425 248 V N 0.554 120.478 119.914 0.017 0.000 2.407 248 V HA -0.193 4.187 4.120 0.434 0.000 0.245 248 V C 2.364 178.469 176.094 0.019 0.000 1.041 248 V CA 2.515 64.826 62.300 0.019 0.000 1.040 248 V CB -0.348 31.492 31.823 0.027 0.000 0.671 248 V HN 0.523 nan 8.190 nan 0.000 0.455 249 T N -0.030 114.537 114.554 0.021 0.000 2.803 249 T HA -0.213 4.397 4.350 0.434 0.000 0.269 249 T C 1.707 176.415 174.700 0.013 0.000 1.052 249 T CA 2.049 64.161 62.100 0.020 0.000 1.136 249 T CB -0.174 68.708 68.868 0.022 0.000 0.864 249 T HN 0.708 nan 8.240 nan 0.000 0.467 250 E N 0.606 120.813 120.200 0.011 0.000 2.028 250 E HA -0.084 4.526 4.350 0.434 0.000 0.191 250 E C 2.412 179.015 176.600 0.006 0.000 0.988 250 E CA 1.002 57.407 56.400 0.008 0.000 0.799 250 E CB -0.211 29.493 29.700 0.007 0.000 0.755 250 E HN 0.454 nan 8.360 nan 0.000 0.447 251 A N 0.792 123.616 122.820 0.006 0.000 1.902 251 A HA -0.202 4.378 4.320 0.434 0.000 0.217 251 A C 2.222 179.807 177.584 0.002 0.000 1.181 251 A CA 1.689 53.728 52.037 0.003 0.000 0.623 251 A CB -0.524 18.478 19.000 0.003 0.000 0.818 251 A HN 0.299 nan 8.150 nan 0.000 0.443 252 M N -0.514 119.089 119.600 0.004 0.000 2.065 252 M HA -0.216 4.524 4.480 0.434 0.000 0.259 252 M C 1.982 178.281 176.300 -0.001 0.000 1.069 252 M CA 2.027 57.328 55.300 0.001 0.000 1.110 252 M CB -0.814 31.789 32.600 0.005 0.000 1.328 252 M HN 0.555 nan 8.290 nan 0.000 0.405 253 N N -0.347 118.354 118.700 0.002 0.000 2.137 253 N HA -0.217 4.783 4.740 0.434 0.000 0.190 253 N C 1.661 177.169 175.510 -0.002 0.000 1.017 253 N CA 1.072 54.123 53.050 0.000 0.000 0.859 253 N CB -0.083 38.405 38.487 0.003 0.000 1.002 253 N HN 0.229 nan 8.380 nan 0.000 0.428 254 E N 0.944 121.143 120.200 -0.002 0.000 2.072 254 E HA 0.019 4.629 4.350 0.434 0.000 0.190 254 E C 1.866 178.462 176.600 -0.006 0.000 0.982 254 E CA 0.921 57.319 56.400 -0.004 0.000 0.803 254 E CB -0.231 29.468 29.700 -0.002 0.000 0.755 254 E HN 0.339 nan 8.360 nan 0.000 0.453 255 A N 0.335 123.151 122.820 -0.007 0.000 1.933 255 A HA -0.129 4.451 4.320 0.434 0.000 0.218 255 A C 2.240 179.817 177.584 -0.012 0.000 1.175 255 A CA 1.242 53.273 52.037 -0.010 0.000 0.628 255 A CB -0.674 18.320 19.000 -0.011 0.000 0.814 255 A HN 0.298 nan 8.150 nan 0.000 0.444 256 L N -1.443 119.773 121.223 -0.011 0.000 2.093 256 L HA -0.129 4.471 4.340 0.434 0.000 0.208 256 L C 2.767 179.629 176.870 -0.013 0.000 1.085 256 L CA 1.506 56.339 54.840 -0.012 0.000 0.755 256 L CB -0.431 41.622 42.059 -0.009 0.000 0.904 256 L HN 0.383 nan 8.230 nan 0.000 0.435 257 R N 0.561 121.054 120.500 -0.011 0.000 2.115 257 R HA -0.202 4.398 4.340 0.434 0.000 0.230 257 R C 2.345 178.634 176.300 -0.020 0.000 1.111 257 R CA 1.452 57.544 56.100 -0.014 0.000 0.976 257 R CB 0.005 30.299 30.300 -0.011 0.000 0.870 257 R HN 0.196 nan 8.270 nan 0.000 0.445 258 K N 0.374 120.764 120.400 -0.016 0.000 2.057 258 K HA -0.094 4.486 4.320 0.434 0.000 0.206 258 K C 1.929 178.517 176.600 -0.020 0.000 1.050 258 K CA 1.140 57.417 56.287 -0.017 0.000 0.935 258 K CB -0.049 32.444 32.500 -0.012 0.000 0.715 258 K HN 0.134 nan 8.250 nan 0.000 0.439 259 L N 0.872 122.084 121.223 -0.019 0.000 2.046 259 L HA -0.186 4.414 4.340 0.434 0.000 0.208 259 L C 2.325 179.177 176.870 -0.029 0.000 1.077 259 L CA 1.587 56.414 54.840 -0.022 0.000 0.747 259 L CB -0.440 41.608 42.059 -0.019 0.000 0.896 259 L HN 0.301 nan 8.230 nan 0.000 0.432 260 E N -0.515 119.666 120.200 -0.030 0.000 2.077 260 E HA -0.223 4.388 4.350 0.434 0.000 0.193 260 E C 2.295 178.855 176.600 -0.067 0.000 0.989 260 E CA 0.817 57.191 56.400 -0.042 0.000 0.800 260 E CB -0.029 29.651 29.700 -0.034 0.000 0.746 260 E HN 0.433 nan 8.360 nan 0.000 0.452 261 Q N 0.427 120.191 119.800 -0.059 0.000 2.167 261 Q HA -0.134 4.466 4.340 0.434 0.000 0.202 261 Q C 2.135 178.097 176.000 -0.062 0.000 0.970 261 Q CA 1.032 56.794 55.803 -0.069 0.000 0.855 261 Q CB -0.215 28.493 28.738 -0.049 0.000 0.911 261 Q HN 0.041 nan 8.270 nan 0.000 0.438 262 R N 0.637 121.109 120.500 -0.048 0.000 2.066 262 R HA -0.059 4.541 4.340 0.434 0.000 0.232 262 R C 2.141 178.401 176.300 -0.067 0.000 1.131 262 R CA 1.261 57.334 56.100 -0.045 0.000 0.955 262 R CB -0.826 29.458 30.300 -0.026 0.000 0.851 262 R HN 0.080 nan 8.270 nan 0.000 0.432 263 V N 1.142 121.016 119.914 -0.066 0.000 2.287 263 V HA -0.243 4.137 4.120 0.434 0.000 0.248 263 V C 2.404 178.444 176.094 -0.091 0.000 1.053 263 V CA 1.984 64.235 62.300 -0.081 0.000 1.027 263 V CB -0.530 31.254 31.823 -0.065 0.000 0.646 263 V HN 0.286 nan 8.190 nan 0.000 0.447 264 L N 0.163 121.331 121.223 -0.093 0.000 2.046 264 L HA -0.195 4.405 4.340 0.434 0.000 0.208 264 L C 2.526 179.351 176.870 -0.075 0.000 1.077 264 L CA 1.934 56.712 54.840 -0.102 0.000 0.747 264 L CB -0.822 41.118 42.059 -0.199 0.000 0.896 264 L HN 0.480 nan 8.230 nan 0.000 0.432 265 N N -0.304 118.350 118.700 -0.077 0.000 2.120 265 N HA -0.167 4.833 4.740 0.434 0.000 0.188 265 N C 1.616 177.081 175.510 -0.076 0.000 1.024 265 N CA 1.935 54.949 53.050 -0.059 0.000 0.852 265 N CB 0.156 38.612 38.487 -0.052 0.000 1.003 265 N HN 0.263 nan 8.380 nan 0.000 0.424 266 T N 1.726 116.200 114.554 -0.133 0.000 2.904 266 T HA 0.030 4.640 4.350 0.434 0.000 0.267 266 T C 1.991 176.662 174.700 -0.048 0.000 1.059 266 T CA 0.314 62.270 62.100 -0.239 0.000 1.137 266 T CB -0.006 68.645 68.868 -0.362 0.000 0.879 266 T HN 0.195 nan 8.240 nan 0.000 0.467 267 L N 1.401 122.604 121.223 -0.034 0.000 2.131 267 L HA -0.102 4.498 4.340 0.434 0.000 0.210 267 L C 2.194 179.176 176.870 0.186 0.000 1.092 267 L CA 0.888 55.748 54.840 0.034 0.000 0.759 267 L CB -0.571 41.478 42.059 -0.016 0.000 0.903 267 L HN 0.254 nan 8.230 nan 0.000 0.435 268 N N -0.087 118.681 118.700 0.113 0.000 2.573 268 N HA -0.138 4.862 4.740 0.434 0.000 0.187 268 N C 1.404 176.993 175.510 0.132 0.000 1.107 268 N CA 0.731 53.853 53.050 0.120 0.000 0.918 268 N CB -0.032 38.491 38.487 0.061 0.000 0.966 268 N HN 0.383 nan 8.380 nan 0.000 0.448 269 E N -0.293 119.999 120.200 0.153 0.000 2.435 269 E HA 0.071 4.681 4.350 0.434 0.000 0.195 269 E C -0.153 176.460 176.600 0.021 0.000 1.029 269 E CA 0.218 56.653 56.400 0.059 0.000 0.865 269 E CB 0.099 29.779 29.700 -0.032 0.000 0.833 269 E HN 0.222 nan 8.360 nan 0.000 0.510 270 F N 0.486 120.495 119.950 0.098 0.000 2.470 270 F HA 0.358 5.146 4.527 0.435 0.000 0.329 270 F C 0.670 176.636 175.800 0.277 0.000 1.072 270 F CA -0.864 57.242 58.000 0.177 0.000 0.989 270 F CB 1.644 40.735 39.000 0.151 0.000 1.193 270 F HN -0.304 nan 8.300 nan 0.000 0.481 271 S N -0.731 115.224 115.700 0.425 0.000 2.596 271 S HA 0.648 5.378 4.470 0.434 0.000 0.270 271 S C 0.035 174.699 174.600 0.106 0.000 1.155 271 S CA -0.421 57.893 58.200 0.191 0.000 0.827 271 S CB 1.433 64.685 63.200 0.088 0.000 1.130 271 S HN 1.661 nan 8.310 nan 0.000 0.467 272 G N 0.219 108.949 108.800 -0.117 0.000 2.179 272 G HA2 -0.244 3.976 3.960 0.434 0.000 0.260 272 G HA3 -0.244 3.976 3.960 0.434 0.000 0.260 272 G C -0.070 174.806 174.900 -0.040 0.000 0.977 272 G CA 0.561 45.618 45.100 -0.072 0.000 0.641 272 G HN 1.745 nan 8.290 nan 0.000 0.533 273 Y N 0.254 120.616 120.300 0.103 0.000 2.397 273 Y HA 0.537 5.347 4.550 0.434 0.000 0.335 273 Y C 1.468 177.427 175.900 0.099 0.000 1.213 273 Y CA 0.030 58.195 58.100 0.109 0.000 1.391 273 Y CB 0.582 39.103 38.460 0.102 0.000 1.293 273 Y HN 0.228 nan 8.280 nan 0.000 0.557 274 T N -2.402 112.316 114.554 0.275 0.000 2.971 274 T HA 0.276 4.886 4.350 0.434 0.000 0.252 274 T C -0.331 174.404 174.700 0.059 0.000 1.022 274 T CA 0.219 62.409 62.100 0.149 0.000 0.980 274 T CB -0.341 68.640 68.868 0.188 0.000 1.044 274 T HN 0.741 nan 8.240 nan 0.000 0.501 275 H N -0.367 118.842 119.070 0.232 0.000 2.895 275 H HA 0.788 5.604 4.556 0.433 0.000 0.373 275 H C -1.323 174.117 175.328 0.187 0.000 1.174 275 H CA -0.796 55.395 56.048 0.238 0.000 1.144 275 H CB 2.182 32.116 29.762 0.286 0.000 1.793 275 H HN 0.030 nan 8.280 nan 0.000 0.551 276 V N 2.595 122.647 119.914 0.230 0.000 2.709 276 V HA 0.435 4.815 4.120 0.434 0.000 0.308 276 V C -0.585 175.394 176.094 -0.192 0.000 1.062 276 V CA -0.711 61.562 62.300 -0.045 0.000 0.901 276 V CB 2.054 33.835 31.823 -0.071 0.000 1.003 276 V HN 0.750 nan 8.190 nan 0.000 0.425 277 M N 4.576 124.047 119.600 -0.215 0.000 2.393 277 M HA 0.759 5.499 4.480 0.434 0.000 0.299 277 M C -2.136 174.022 176.300 -0.238 0.000 1.103 277 M CA -0.501 54.676 55.300 -0.206 0.000 0.910 277 M CB 2.136 34.680 32.600 -0.093 0.000 1.659 277 M HN 0.439 nan 8.290 nan 0.000 0.445 278 V N 6.312 126.091 119.914 -0.225 0.000 2.448 278 V HA 0.619 4.999 4.120 0.434 0.000 0.295 278 V C -0.159 175.896 176.094 -0.064 0.000 1.025 278 V CA -0.524 61.701 62.300 -0.125 0.000 0.859 278 V CB 1.388 33.175 31.823 -0.059 0.000 0.988 278 V HN 0.887 nan 8.190 nan 0.000 0.431 279 I N 1.408 121.946 120.570 -0.053 0.000 3.457 279 I HA 1.089 5.519 4.170 0.434 0.000 0.307 279 I C 0.254 176.352 176.117 -0.033 0.000 1.138 279 I CA -0.712 60.567 61.300 -0.034 0.000 0.974 279 I CB 2.194 40.174 38.000 -0.033 0.000 1.324 279 I HN 0.987 nan 8.210 nan 0.000 0.485 280 G N 0.066 108.846 108.800 -0.034 0.000 2.746 280 G HA2 -0.014 4.206 3.960 0.434 0.000 0.685 280 G HA3 -0.014 4.206 3.960 0.434 0.000 0.685 280 G C 0.432 175.299 174.900 -0.054 0.000 1.350 280 G CA -0.231 44.842 45.100 -0.046 0.000 0.837 280 G HN 1.504 nan 8.290 nan 0.000 0.564 281 G N -0.347 108.409 108.800 -0.073 0.000 2.450 281 G HA2 0.242 4.462 3.960 0.434 0.000 0.220 281 G HA3 0.242 4.462 3.960 0.434 0.000 0.220 281 G C 1.679 176.546 174.900 -0.055 0.000 1.130 281 G CA 1.683 46.737 45.100 -0.076 0.000 0.760 281 G HN 1.939 nan 8.290 nan 0.000 0.557 282 G N 0.147 108.919 108.800 -0.046 0.000 3.181 282 G HA2 0.352 4.572 3.960 0.434 0.000 0.219 282 G HA3 0.352 4.572 3.960 0.434 0.000 0.219 282 G C 1.630 176.516 174.900 -0.024 0.000 1.182 282 G CA 1.039 46.117 45.100 -0.036 0.000 0.791 282 G HN 0.530 nan 8.290 nan 0.000 0.537 283 A N 2.078 124.886 122.820 -0.020 0.000 1.892 283 A HA -0.164 4.416 4.320 0.434 0.000 0.218 283 A C 2.166 179.758 177.584 0.014 0.000 1.188 283 A CA 1.981 54.016 52.037 -0.002 0.000 0.631 283 A CB -0.412 18.588 19.000 0.001 0.000 0.822 283 A HN 0.595 nan 8.150 nan 0.000 0.447 284 E N 0.128 120.329 120.200 0.002 0.000 2.333 284 E HA -0.108 4.502 4.350 0.434 0.000 0.198 284 E C 1.587 178.185 176.600 -0.003 0.000 1.007 284 E CA 1.156 57.557 56.400 0.002 0.000 0.845 284 E CB -0.452 29.237 29.700 -0.020 0.000 0.766 284 E HN 0.637 nan 8.360 nan 0.000 0.507 285 L N 0.768 121.986 121.223 -0.008 0.000 2.341 285 L HA 0.106 4.706 4.340 0.434 0.000 0.214 285 L C 2.293 179.163 176.870 -0.001 0.000 1.115 285 L CA 0.700 55.534 54.840 -0.010 0.000 0.820 285 L CB -0.329 41.719 42.059 -0.018 0.000 0.944 285 L HN 0.362 nan 8.230 nan 0.000 0.452 286 I N -5.415 115.162 120.570 0.011 0.000 4.439 286 I HA 0.035 4.465 4.170 0.434 0.000 0.331 286 I C 2.436 178.586 176.117 0.054 0.000 1.345 286 I CA -0.217 61.095 61.300 0.020 0.000 1.193 286 I CB -0.342 37.662 38.000 0.007 0.000 1.221 286 I HN 0.117 nan 8.210 nan 0.000 0.429 287 C N 0.558 119.904 119.300 0.078 0.000 2.413 287 C HA -0.130 4.590 4.460 0.434 0.000 0.276 287 C C 2.244 177.275 174.990 0.070 0.000 1.248 287 C CA 1.348 60.460 59.018 0.157 0.000 1.742 287 C CB -1.137 26.717 27.740 0.189 0.000 2.017 287 C HN 0.510 nan 8.230 nan 0.000 0.481 288 D N 1.916 122.322 120.400 0.010 0.000 2.084 288 D HA -0.058 4.842 4.640 0.434 0.000 0.194 288 D C 2.583 178.876 176.300 -0.012 0.000 0.990 288 D CA 2.216 56.191 54.000 -0.041 0.000 0.826 288 D CB -0.667 40.117 40.800 -0.027 0.000 0.971 288 D HN 0.650 nan 8.370 nan 0.000 0.453 289 A N 0.768 123.614 122.820 0.043 0.000 1.908 289 A HA -0.148 4.432 4.320 0.434 0.000 0.218 289 A C 2.581 180.264 177.584 0.166 0.000 1.181 289 A CA 1.379 53.490 52.037 0.123 0.000 0.627 289 A CB -0.787 18.253 19.000 0.066 0.000 0.818 289 A HN 0.153 nan 8.150 nan 0.000 0.445 290 V N 0.058 120.036 119.914 0.107 0.000 2.343 290 V HA -0.265 4.115 4.120 0.434 0.000 0.247 290 V C 2.530 178.690 176.094 0.111 0.000 1.051 290 V CA 2.404 64.792 62.300 0.146 0.000 1.036 290 V CB -0.637 31.307 31.823 0.201 0.000 0.654 290 V HN 0.670 nan 8.190 nan 0.000 0.451 291 K N 0.327 120.660 120.400 -0.112 0.000 2.026 291 K HA -0.234 4.346 4.320 0.434 0.000 0.208 291 K C 2.318 178.782 176.600 -0.228 0.000 1.048 291 K CA 1.793 57.802 56.287 -0.464 0.000 0.929 291 K CB -0.176 31.785 32.500 -0.898 0.000 0.713 291 K HN 0.353 nan 8.250 nan 0.000 0.439 292 K N -0.186 120.116 120.400 -0.164 0.000 2.063 292 K HA -0.189 4.391 4.320 0.434 0.000 0.208 292 K C 1.001 177.420 176.600 -0.303 0.000 1.048 292 K CA 1.872 58.027 56.287 -0.219 0.000 0.928 292 K CB -0.069 32.313 32.500 -0.195 0.000 0.713 292 K HN 0.324 nan 8.250 nan 0.000 0.442 293 H N -0.296 118.759 119.070 -0.025 0.000 2.538 293 H HA 0.105 4.921 4.556 0.433 0.000 0.286 293 H C -0.482 174.876 175.328 0.049 0.000 1.035 293 H CA 0.398 56.452 56.048 0.009 0.000 1.169 293 H CB 0.405 30.175 29.762 0.014 0.000 1.417 293 H HN 0.186 nan 8.280 nan 0.000 0.567 294 T N -1.787 112.833 114.554 0.110 0.000 2.912 294 T HA 0.359 4.969 4.350 0.434 0.000 0.288 294 T C 0.098 174.843 174.700 0.075 0.000 1.030 294 T CA -1.256 60.942 62.100 0.164 0.000 1.020 294 T CB 1.983 71.013 68.868 0.270 0.000 1.056 294 T HN 0.184 nan 8.240 nan 0.000 0.480 295 Q N 1.710 121.549 119.800 0.066 0.000 3.035 295 Q HA 0.469 5.069 4.340 0.434 0.000 0.354 295 Q C -0.652 175.354 176.000 0.011 0.000 1.247 295 Q CA -0.462 55.345 55.803 0.007 0.000 1.068 295 Q CB -0.072 28.654 28.738 -0.019 0.000 1.424 295 Q HN 0.475 nan 8.270 nan 0.000 0.486 296 I N 2.032 122.625 120.570 0.039 0.000 2.466 296 I HA 0.318 4.748 4.170 0.434 0.000 0.289 296 I C 0.399 176.517 176.117 0.001 0.000 1.026 296 I CA -1.030 60.295 61.300 0.042 0.000 1.078 296 I CB 1.502 39.597 38.000 0.158 0.000 1.249 296 I HN 0.542 nan 8.210 nan 0.000 0.429 297 R N 3.871 124.347 120.500 -0.040 0.000 2.756 297 R HA 0.102 4.702 4.340 0.434 0.000 0.264 297 R C 0.204 176.471 176.300 -0.055 0.000 1.026 297 R CA -0.348 55.719 56.100 -0.056 0.000 1.121 297 R CB 0.772 31.033 30.300 -0.064 0.000 0.999 297 R HN 0.453 nan 8.270 nan 0.000 0.449 298 D N 1.941 122.299 120.400 -0.070 0.000 2.149 298 D HA -0.192 4.708 4.640 0.434 0.000 0.194 298 D C 1.317 177.555 176.300 -0.103 0.000 1.001 298 D CA 1.830 55.785 54.000 -0.075 0.000 0.849 298 D CB -0.109 40.645 40.800 -0.077 0.000 0.939 298 D HN 0.636 nan 8.370 nan 0.000 0.449 299 E N 0.108 120.245 120.200 -0.106 0.000 2.333 299 E HA -0.083 4.527 4.350 0.434 0.000 0.198 299 E C 1.417 177.876 176.600 -0.235 0.000 1.007 299 E CA 0.610 56.930 56.400 -0.132 0.000 0.845 299 E CB -0.055 29.612 29.700 -0.055 0.000 0.766 299 E HN 0.280 nan 8.360 nan 0.000 0.507 300 R N -0.727 119.642 120.500 -0.220 0.000 2.509 300 R HA 0.205 4.805 4.340 0.434 0.000 0.300 300 R C -0.474 175.662 176.300 -0.273 0.000 0.985 300 R CA -0.282 55.687 56.100 -0.218 0.000 1.092 300 R CB 0.330 30.453 30.300 -0.295 0.000 1.237 300 R HN 0.033 nan 8.270 nan 0.000 0.546 301 F N 1.081 120.707 119.950 -0.539 0.000 2.388 301 F HA 0.403 5.189 4.527 0.431 0.000 0.358 301 F C -0.918 174.558 175.800 -0.541 0.000 1.122 301 F CA -1.130 56.666 58.000 -0.340 0.000 1.056 301 F CB 0.622 39.511 39.000 -0.184 0.000 1.155 301 F HN -0.208 nan 8.300 nan 0.000 0.461 302 F N 5.865 125.561 119.950 -0.425 0.000 2.444 302 F HA 0.535 5.321 4.527 0.432 0.000 0.342 302 F C -0.203 175.436 175.800 -0.268 0.000 1.121 302 F CA -0.815 57.052 58.000 -0.222 0.000 0.997 302 F CB 1.657 40.568 39.000 -0.148 0.000 1.130 302 F HN 0.279 nan 8.300 nan 0.000 0.454 303 K N 2.195 122.644 120.400 0.082 0.000 2.550 303 K HA 0.377 4.957 4.320 0.434 0.000 0.252 303 K C -0.794 175.860 176.600 0.091 0.000 0.943 303 K CA -0.393 55.937 56.287 0.073 0.000 0.806 303 K CB 2.036 34.621 32.500 0.142 0.000 1.289 303 K HN 0.813 nan 8.250 nan 0.000 0.435 304 T N 0.097 114.691 114.554 0.068 0.000 2.880 304 T HA 0.357 4.967 4.350 0.434 0.000 0.279 304 T C 0.405 175.135 174.700 0.050 0.000 0.990 304 T CA -0.509 61.628 62.100 0.062 0.000 0.938 304 T CB 0.755 69.655 68.868 0.053 0.000 1.206 304 T HN 0.603 nan 8.240 nan 0.000 0.573 305 N N 0.194 118.920 118.700 0.042 0.000 2.389 305 N HA 0.289 5.289 4.740 0.434 0.000 0.260 305 N C -0.062 175.471 175.510 0.039 0.000 1.191 305 N CA -0.257 52.812 53.050 0.032 0.000 0.885 305 N CB 0.108 38.608 38.487 0.023 0.000 1.162 305 N HN 0.684 nan 8.380 nan 0.000 0.512 306 N N -0.348 118.386 118.700 0.058 0.000 2.545 306 N HA 0.090 5.091 4.740 0.434 0.000 0.283 306 N C 0.042 175.620 175.510 0.115 0.000 1.596 306 N CA 0.051 53.165 53.050 0.106 0.000 0.862 306 N CB 0.331 38.880 38.487 0.103 0.000 1.422 306 N HN -0.060 nan 8.380 nan 0.000 0.489 307 S N 0.723 116.455 115.700 0.053 0.000 2.392 307 S HA -0.276 4.454 4.470 0.434 0.000 0.232 307 S C 1.915 176.506 174.600 -0.016 0.000 1.041 307 S CA 1.566 59.779 58.200 0.021 0.000 1.026 307 S CB -0.158 63.044 63.200 0.002 0.000 0.845 307 S HN 0.679 nan 8.310 nan 0.000 0.465 308 Q N -0.422 119.335 119.800 -0.072 0.000 2.364 308 Q HA -0.089 4.511 4.340 0.434 0.000 0.207 308 Q C 0.936 176.764 176.000 -0.286 0.000 0.970 308 Q CA 1.346 57.024 55.803 -0.209 0.000 0.888 308 Q CB -0.420 28.120 28.738 -0.330 0.000 0.951 308 Q HN 0.683 nan 8.270 nan 0.000 0.469 309 Y N 0.693 120.987 120.300 -0.010 0.000 2.458 309 Y HA 0.109 4.916 4.550 0.428 0.000 0.256 309 Y C 1.071 176.963 175.900 -0.013 0.000 1.159 309 Y CA -0.318 57.776 58.100 -0.011 0.000 1.261 309 Y CB 0.625 39.071 38.460 -0.024 0.000 1.119 309 Y HN 0.101 nan 8.280 nan 0.000 0.524 310 D N 0.491 120.955 120.400 0.106 0.000 2.123 310 D HA -0.194 4.706 4.640 0.434 0.000 0.196 310 D C 2.098 178.425 176.300 0.045 0.000 0.992 310 D CA 1.200 55.236 54.000 0.059 0.000 0.833 310 D CB -0.259 40.555 40.800 0.024 0.000 0.954 310 D HN 0.272 nan 8.370 nan 0.000 0.455 311 L N 0.329 121.575 121.223 0.039 0.000 2.005 311 L HA -0.071 4.530 4.340 0.434 0.000 0.207 311 L C 2.235 179.140 176.870 0.058 0.000 1.072 311 L CA 1.370 56.230 54.840 0.034 0.000 0.744 311 L CB -0.777 41.297 42.059 0.024 0.000 0.895 311 L HN -0.039 nan 8.230 nan 0.000 0.433 312 V N 0.514 120.487 119.914 0.098 0.000 2.594 312 V HA -0.275 4.105 4.120 0.434 0.000 0.253 312 V C 2.402 178.550 176.094 0.090 0.000 1.069 312 V CA 2.129 64.511 62.300 0.138 0.000 1.082 312 V CB -0.792 31.157 31.823 0.210 0.000 0.680 312 V HN 0.774 nan 8.190 nan 0.000 0.469 313 N N -0.150 118.591 118.700 0.069 0.000 2.171 313 N HA -0.101 4.899 4.740 0.434 0.000 0.184 313 N C 1.881 177.407 175.510 0.026 0.000 1.021 313 N CA 1.377 54.442 53.050 0.025 0.000 0.854 313 N CB -0.245 38.253 38.487 0.017 0.000 0.994 313 N HN 0.528 nan 8.380 nan 0.000 0.426 314 G N 1.216 110.023 108.800 0.012 0.000 2.422 314 G HA2 -0.195 4.025 3.960 0.434 0.000 0.218 314 G HA3 -0.195 4.025 3.960 0.434 0.000 0.218 314 G C 1.609 176.466 174.900 -0.071 0.000 1.146 314 G CA 0.479 45.574 45.100 -0.008 0.000 0.769 314 G HN 0.267 nan 8.290 nan 0.000 0.547 315 M N -0.828 118.729 119.600 -0.071 0.000 2.117 315 M HA -0.008 4.732 4.480 0.434 0.000 0.262 315 M C 2.363 178.364 176.300 -0.498 0.000 1.065 315 M CA 1.398 56.631 55.300 -0.111 0.000 1.114 315 M CB -0.404 32.249 32.600 0.089 0.000 1.361 315 M HN 0.363 nan 8.290 nan 0.000 0.408 316 Y N 1.138 120.900 120.300 -0.897 0.000 2.181 316 Y HA -0.157 4.655 4.550 0.436 0.000 0.288 316 Y C 1.819 177.266 175.900 -0.756 0.000 1.146 316 Y CA 1.517 58.682 58.100 -1.558 0.000 1.164 316 Y CB -0.252 37.717 38.460 -0.817 0.000 0.982 316 Y HN 0.072 nan 8.280 nan 0.000 0.515 317 L N -0.269 120.714 121.223 -0.400 0.000 2.201 317 L HA -0.188 4.412 4.340 0.434 0.000 0.212 317 L C 2.262 178.957 176.870 -0.292 0.000 1.105 317 L CA 1.057 55.704 54.840 -0.321 0.000 0.775 317 L CB -0.378 41.629 42.059 -0.087 0.000 0.913 317 L HN 0.340 nan 8.230 nan 0.000 0.440 318 I N -0.711 119.685 120.570 -0.291 0.000 2.339 318 I HA -0.087 4.343 4.170 0.434 0.000 0.245 318 I C 2.165 178.167 176.117 -0.192 0.000 1.096 318 I CA 1.415 62.568 61.300 -0.245 0.000 1.408 318 I CB -0.353 37.474 38.000 -0.288 0.000 1.092 318 I HN 0.215 nan 8.210 nan 0.000 0.423 319 G N -0.342 108.359 108.800 -0.164 0.000 3.159 319 G HA2 0.008 4.229 3.960 0.434 0.000 0.232 319 G HA3 0.008 4.229 3.960 0.434 0.000 0.232 319 G C 0.362 175.386 174.900 0.206 0.000 1.116 319 G CA -0.205 44.944 45.100 0.081 0.000 0.767 319 G HN 0.170 nan 8.290 nan 0.000 0.547 320 N N 0.000 118.658 118.700 -0.070 0.000 1.763 320 N HA 0.000 5.000 4.740 0.434 0.000 0.220 320 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 320 N CB 0.000 38.113 38.487 -0.624 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667