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 3isr_1_B DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAXKF KIHSDITYQV XSPTTFIFNV HALRTESQHI LDESLIVTPP DATA SEQUENCE IEIEEFSYNS GTSRFVRLKA TENTTFSXSY TATVDTQYKV IDQRQELETV DATA SEQUENCE PVVDLDGDII PFLFPSRYCQ SDKLQKLAYK EFGKIENVYS KVLAITDWIY DATA SEQUENCE NNVEYISGST NSQTSAFDTI TERAGVCRDF AHLGIALCRA LSIPARYFTG DATA SEQUENCE YAFKLNPPDF HACFEAYIGG NWIIFDATRL VPLNGLVKIA TGRDAADAAV DATA SEQUENCE ASIFGNASST NXHVECASLD TDFTPFWYDK NSLKGLSFQ 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.915 176.870 0.075 0.000 1.165 -6 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 -6 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 -5 Y N -0.450 119.856 120.300 0.009 0.000 2.571 -5 Y HA 0.740 5.287 4.550 -0.005 0.000 0.341 -5 Y C -1.256 174.679 175.900 0.059 0.000 1.076 -5 Y CA -1.259 56.856 58.100 0.025 0.000 1.029 -5 Y CB 1.396 39.847 38.460 -0.015 0.000 1.308 -5 Y HN 0.413 nan 8.280 nan 0.000 0.461 -4 F N 3.293 123.342 119.950 0.165 0.000 2.396 -4 F HA 0.528 5.052 4.527 -0.005 0.000 0.343 -4 F C -0.363 175.537 175.800 0.167 0.000 1.104 -4 F CA -0.376 57.674 58.000 0.083 0.000 1.161 -4 F CB 1.505 40.529 39.000 0.039 0.000 1.146 -4 F HN 0.768 nan 8.300 nan 0.000 0.522 -3 Q N 4.622 123.946 119.800 -0.793 0.000 2.307 -3 Q HA 0.389 4.726 4.340 -0.005 0.000 0.262 -3 Q C -0.504 174.649 176.000 -1.412 0.000 0.961 -3 Q CA -0.861 54.464 55.803 -0.796 0.000 0.882 -3 Q CB 1.462 30.056 28.738 -0.240 0.000 1.264 -3 Q HN 0.903 nan 8.270 nan 0.000 0.446 -2 S N 3.789 118.698 115.700 -1.319 0.000 2.589 -2 S HA 0.227 4.695 4.470 -0.005 0.000 0.265 -2 S C 0.191 174.502 174.600 -0.481 0.000 1.342 -2 S CA -0.607 57.008 58.200 -0.975 0.000 1.005 -2 S CB 0.487 62.891 63.200 -1.327 0.000 0.909 -2 S HN 0.754 nan 8.310 nan 0.000 0.555 -1 N N 0.919 119.467 118.700 -0.253 0.000 2.381 -1 N HA 0.403 5.140 4.740 -0.005 0.000 0.254 -1 N C 0.607 176.064 175.510 -0.088 0.000 1.264 -1 N CA 0.186 53.157 53.050 -0.132 0.000 0.942 -1 N CB 0.319 38.768 38.487 -0.062 0.000 1.190 -1 N HN 0.937 nan 8.380 nan 0.000 0.495 3 F N 0.576 120.468 119.950 -0.097 0.000 2.588 3 F HA 0.828 5.352 4.527 -0.005 0.000 0.314 3 F C 0.684 176.396 175.800 -0.146 0.000 1.069 3 F CA -0.742 57.164 58.000 -0.157 0.000 0.931 3 F CB 2.623 41.538 39.000 -0.141 0.000 1.260 3 F HN 0.760 nan 8.300 nan 0.000 0.465 4 K N 2.758 123.175 120.400 0.027 0.000 2.235 4 K HA 0.862 5.179 4.320 -0.005 0.000 0.266 4 K C -1.000 175.557 176.600 -0.071 0.000 0.980 4 K CA -0.600 55.658 56.287 -0.047 0.000 0.849 4 K CB 0.941 33.398 32.500 -0.073 0.000 1.098 4 K HN 0.759 nan 8.250 nan 0.000 0.445 5 I N -1.226 119.237 120.570 -0.179 0.000 2.646 5 I HA 0.696 4.863 4.170 -0.005 0.000 0.299 5 I C -0.372 175.584 176.117 -0.268 0.000 1.036 5 I CA -0.914 60.181 61.300 -0.341 0.000 1.074 5 I CB 2.388 39.918 38.000 -0.783 0.000 1.258 5 I HN 0.800 nan 8.210 nan 0.000 0.430 6 H N 3.584 122.491 119.070 -0.271 0.000 3.029 6 H HA 0.559 5.112 4.556 -0.005 0.000 0.358 6 H C -1.922 173.464 175.328 0.096 0.000 1.129 6 H CA -0.379 55.601 56.048 -0.113 0.000 1.230 6 H CB 2.336 32.040 29.762 -0.097 0.000 1.827 6 H HN 0.936 nan 8.280 nan 0.000 0.530 7 S N 3.082 118.499 115.700 -0.471 0.000 2.549 7 S HA 0.546 5.013 4.470 -0.005 0.000 0.280 7 S C -1.281 172.997 174.600 -0.536 0.000 1.109 7 S CA -0.925 57.069 58.200 -0.343 0.000 0.905 7 S CB 2.593 65.852 63.200 0.097 0.000 1.081 7 S HN 0.713 nan 8.310 nan 0.000 0.477 8 D N -0.093 120.178 120.400 -0.214 0.000 2.732 8 D HA 0.739 5.376 4.640 -0.005 0.000 0.229 8 D C -0.871 175.412 176.300 -0.028 0.000 1.152 8 D CA -0.768 53.199 54.000 -0.055 0.000 0.854 8 D CB 1.133 42.000 40.800 0.111 0.000 1.590 8 D HN 0.651 nan 8.370 nan 0.000 0.468 9 I N 0.123 120.643 120.570 -0.085 0.000 2.722 9 I HA 0.482 4.649 4.170 -0.005 0.000 0.295 9 I C -0.876 175.071 176.117 -0.285 0.000 1.161 9 I CA -0.821 60.363 61.300 -0.193 0.000 1.032 9 I CB 2.683 40.584 38.000 -0.164 0.000 1.244 9 I HN 0.354 nan 8.210 nan 0.000 0.421 10 T N 3.435 117.741 114.554 -0.414 0.000 2.841 10 T HA 0.617 4.964 4.350 -0.005 0.000 0.283 10 T C -1.228 173.087 174.700 -0.641 0.000 1.000 10 T CA -0.562 61.283 62.100 -0.426 0.000 0.977 10 T CB 1.069 69.802 68.868 -0.227 0.000 0.979 10 T HN 0.242 nan 8.240 nan 0.000 0.446 11 Y N 0.788 120.766 120.300 -0.536 0.000 2.446 11 Y HA 0.581 5.128 4.550 -0.005 0.000 0.345 11 Y C 0.574 176.387 175.900 -0.144 0.000 0.984 11 Y CA -0.964 56.942 58.100 -0.323 0.000 1.058 11 Y CB 1.414 39.628 38.460 -0.409 0.000 1.220 11 Y HN 0.679 nan 8.280 nan 0.000 0.455 12 Q N 2.011 121.908 119.800 0.160 0.000 2.278 12 Q HA 0.718 5.055 4.340 -0.005 0.000 0.257 12 Q C -0.974 175.187 176.000 0.267 0.000 0.928 12 Q CA -0.630 55.276 55.803 0.171 0.000 0.932 12 Q CB 1.141 29.945 28.738 0.110 0.000 1.221 12 Q HN 0.618 nan 8.270 nan 0.000 0.434 16 P HA 0.370 nan 4.420 nan 0.000 0.266 16 P C -0.778 176.535 177.300 0.021 0.000 1.215 16 P CA 0.398 63.523 63.100 0.042 0.000 0.763 16 P CB 0.279 31.994 31.700 0.024 0.000 0.806 17 T N 2.382 116.955 114.554 0.032 0.000 2.916 17 T HA 0.421 4.768 4.350 -0.005 0.000 0.298 17 T C -0.400 174.260 174.700 -0.066 0.000 1.031 17 T CA -0.457 61.603 62.100 -0.067 0.000 0.993 17 T CB 1.241 70.023 68.868 -0.144 0.000 1.045 17 T HN 0.083 nan 8.240 nan 0.000 0.454 18 T N 3.083 117.559 114.554 -0.130 0.000 2.824 18 T HA 0.648 4.995 4.350 -0.005 0.000 0.280 18 T C -0.814 173.759 174.700 -0.211 0.000 0.995 18 T CA -0.339 61.721 62.100 -0.067 0.000 1.009 18 T CB 0.250 69.073 68.868 -0.074 0.000 0.955 18 T HN 0.340 nan 8.240 nan 0.000 0.452 19 F N 2.231 122.108 119.950 -0.123 0.000 2.469 19 F HA 0.621 5.146 4.527 -0.005 0.000 0.332 19 F C 0.196 175.805 175.800 -0.319 0.000 1.103 19 F CA -1.102 56.677 58.000 -0.368 0.000 0.979 19 F CB 1.337 39.884 39.000 -0.754 0.000 1.137 19 F HN 0.290 nan 8.300 nan 0.000 0.463 20 I N 3.764 124.250 120.570 -0.140 0.000 2.410 20 I HA 0.329 4.496 4.170 -0.005 0.000 0.286 20 I C -1.100 174.968 176.117 -0.082 0.000 1.009 20 I CA -0.479 60.818 61.300 -0.005 0.000 1.111 20 I CB 1.111 39.184 38.000 0.121 0.000 1.262 20 I HN 0.360 nan 8.210 nan 0.000 0.443 21 F N 3.937 124.036 119.950 0.248 0.000 2.432 21 F HA 0.428 4.953 4.527 -0.004 0.000 0.329 21 F C 0.496 176.390 175.800 0.156 0.000 1.076 21 F CA -0.828 57.286 58.000 0.190 0.000 1.018 21 F CB 1.169 40.273 39.000 0.172 0.000 1.201 21 F HN 0.356 nan 8.300 nan 0.000 0.489 22 N N 0.887 119.737 118.700 0.251 0.000 2.716 22 N HA 0.347 5.084 4.740 -0.005 0.000 0.253 22 N C -0.236 175.165 175.510 -0.181 0.000 1.170 22 N CA -0.233 52.806 53.050 -0.018 0.000 0.807 22 N CB 0.961 39.400 38.487 -0.080 0.000 1.183 22 N HN 0.432 nan 8.380 nan 0.000 0.524 23 V N -0.844 118.984 119.914 -0.143 0.000 3.539 23 V HA 0.470 4.587 4.120 -0.005 0.000 0.262 23 V C 0.328 176.179 176.094 -0.405 0.000 1.381 23 V CA 0.269 62.437 62.300 -0.220 0.000 1.060 23 V CB -0.807 30.945 31.823 -0.119 0.000 0.842 23 V HN 0.328 nan 8.190 nan 0.000 0.445 24 H N 2.361 121.069 119.070 -0.603 0.000 2.897 24 H HA 0.663 5.216 4.556 -0.005 0.000 0.347 24 H C 0.889 176.080 175.328 -0.227 0.000 1.068 24 H CA 0.934 56.571 56.048 -0.686 0.000 1.426 24 H CB 0.918 30.439 29.762 -0.402 0.000 1.410 24 H HN 0.667 nan 8.280 nan 0.000 0.597 25 A N 3.187 126.068 122.820 0.102 0.000 2.445 25 A HA 0.240 4.557 4.320 -0.005 0.000 0.242 25 A C -0.111 177.480 177.584 0.012 0.000 1.075 25 A CA -0.473 51.625 52.037 0.103 0.000 0.777 25 A CB 0.090 19.169 19.000 0.131 0.000 1.013 25 A HN 0.566 nan 8.150 nan 0.000 0.493 26 L N 1.621 122.799 121.223 -0.075 0.000 2.417 26 L HA 0.333 4.670 4.340 -0.005 0.000 0.268 26 L C 0.645 177.468 176.870 -0.078 0.000 1.158 26 L CA 0.387 55.158 54.840 -0.114 0.000 0.819 26 L CB 0.606 42.559 42.059 -0.177 0.000 1.112 26 L HN 0.711 nan 8.230 nan 0.000 0.458 27 R N 2.406 122.863 120.500 -0.073 0.000 2.229 27 R HA 0.492 4.829 4.340 -0.005 0.000 0.332 27 R C -0.505 175.740 176.300 -0.090 0.000 0.989 27 R CA -0.263 55.795 56.100 -0.069 0.000 0.842 27 R CB 0.962 31.246 30.300 -0.027 0.000 1.119 27 R HN 0.847 nan 8.270 nan 0.000 0.456 28 T N -1.970 112.500 114.554 -0.141 0.000 2.831 28 T HA 0.314 4.661 4.350 -0.005 0.000 0.287 28 T C 1.226 175.826 174.700 -0.166 0.000 1.070 28 T CA -0.267 61.765 62.100 -0.113 0.000 1.010 28 T CB 1.410 70.229 68.868 -0.082 0.000 1.264 28 T HN 0.452 nan 8.240 nan 0.000 0.532 29 E N 0.159 120.318 120.200 -0.068 0.000 2.265 29 E HA -0.051 4.296 4.350 -0.005 0.000 0.196 29 E C 1.998 178.561 176.600 -0.061 0.000 0.996 29 E CA 1.903 58.292 56.400 -0.019 0.000 0.832 29 E CB -0.892 28.833 29.700 0.042 0.000 0.756 29 E HN 0.886 nan 8.360 nan 0.000 0.491 30 S N -2.051 113.581 115.700 -0.114 0.000 2.526 30 S HA 0.212 4.680 4.470 -0.005 0.000 0.220 30 S C 0.837 175.361 174.600 -0.126 0.000 1.017 30 S CA 0.207 58.386 58.200 -0.036 0.000 0.930 30 S CB 0.322 63.563 63.200 0.069 0.000 0.856 30 S HN 0.451 nan 8.310 nan 0.000 0.497 31 Q N 1.250 120.853 119.800 -0.329 0.000 2.325 31 Q HA 0.354 4.692 4.340 -0.005 0.000 0.270 31 Q C -1.577 174.172 176.000 -0.419 0.000 1.020 31 Q CA -0.631 55.033 55.803 -0.232 0.000 0.785 31 Q CB 0.877 29.551 28.738 -0.107 0.000 1.259 31 Q HN 0.504 nan 8.270 nan 0.000 0.452 32 H N 4.457 123.556 119.070 0.049 0.000 2.538 32 H HA 0.399 4.952 4.556 -0.005 0.000 0.353 32 H C -0.568 174.783 175.328 0.038 0.000 1.109 32 H CA -0.729 55.342 56.048 0.038 0.000 1.192 32 H CB 1.509 31.290 29.762 0.031 0.000 1.555 32 H HN 0.597 nan 8.280 nan 0.000 0.518 33 I N 3.993 124.643 120.570 0.134 0.000 2.301 33 I HA -0.004 4.163 4.170 -0.005 0.000 0.292 33 I C 1.346 177.513 176.117 0.082 0.000 1.046 33 I CA -0.148 61.209 61.300 0.094 0.000 1.282 33 I CB 0.985 39.039 38.000 0.090 0.000 1.409 33 I HN 0.436 nan 8.210 nan 0.000 0.484 34 L N 4.061 125.317 121.223 0.056 0.000 2.131 34 L HA 0.138 4.475 4.340 -0.005 0.000 0.206 34 L C 0.295 177.172 176.870 0.012 0.000 1.087 34 L CA 0.916 55.773 54.840 0.029 0.000 0.767 34 L CB -0.175 41.891 42.059 0.012 0.000 0.917 34 L HN 0.618 nan 8.230 nan 0.000 0.441 35 D N -0.634 119.766 120.400 -0.001 0.000 2.803 35 D HA 0.295 4.932 4.640 -0.005 0.000 0.218 35 D C -1.393 174.878 176.300 -0.047 0.000 1.245 35 D CA -0.535 53.454 54.000 -0.018 0.000 0.821 35 D CB 1.572 42.350 40.800 -0.035 0.000 1.626 35 D HN 0.230 nan 8.370 nan 0.000 0.487 36 E N 0.596 120.773 120.200 -0.039 0.000 2.390 36 E HA 0.679 5.027 4.350 -0.005 0.000 0.277 36 E C -1.613 174.943 176.600 -0.073 0.000 0.939 36 E CA -1.022 55.315 56.400 -0.106 0.000 0.769 36 E CB 1.948 31.656 29.700 0.013 0.000 1.251 36 E HN 0.171 nan 8.360 nan 0.000 0.450 37 S N 2.064 117.666 115.700 -0.164 0.000 2.575 37 S HA 0.543 5.010 4.470 -0.005 0.000 0.278 37 S C -1.890 172.695 174.600 -0.024 0.000 1.139 37 S CA -0.813 57.352 58.200 -0.058 0.000 0.954 37 S CB 1.250 64.414 63.200 -0.060 0.000 1.054 37 S HN 0.542 nan 8.310 nan 0.000 0.483 38 L N 5.994 127.274 121.223 0.096 0.000 2.343 38 L HA 0.713 5.050 4.340 -0.005 0.000 0.278 38 L C -1.670 175.266 176.870 0.111 0.000 0.996 38 L CA -0.454 54.476 54.840 0.151 0.000 0.831 38 L CB 1.282 43.492 42.059 0.251 0.000 1.232 38 L HN 0.625 nan 8.230 nan 0.000 0.413 39 I N 6.373 126.999 120.570 0.093 0.000 2.418 39 I HA 0.416 4.583 4.170 -0.005 0.000 0.287 39 I C -0.411 175.762 176.117 0.093 0.000 1.008 39 I CA -0.683 60.666 61.300 0.082 0.000 1.104 39 I CB 1.805 39.844 38.000 0.066 0.000 1.264 39 I HN 0.208 nan 8.210 nan 0.000 0.438 40 V N 5.632 125.604 119.914 0.097 0.000 2.394 40 V HA 0.470 4.588 4.120 -0.005 0.000 0.282 40 V C 0.272 176.436 176.094 0.117 0.000 1.031 40 V CA -0.334 62.040 62.300 0.123 0.000 0.881 40 V CB 1.774 33.659 31.823 0.102 0.000 0.982 40 V HN 0.784 nan 8.190 nan 0.000 0.451 41 T N 7.640 122.283 114.554 0.148 0.000 2.791 41 T HA 0.426 4.774 4.350 -0.005 0.000 0.288 41 T C -2.472 172.329 174.700 0.169 0.000 0.999 41 T CA -0.999 61.176 62.100 0.125 0.000 0.952 41 T CB 1.798 70.723 68.868 0.095 0.000 0.938 41 T HN 0.510 nan 8.240 nan 0.000 0.444 42 P HA 0.320 nan 4.420 nan 0.000 0.275 42 P C -2.901 174.444 177.300 0.075 0.000 1.266 42 P CA -1.970 61.183 63.100 0.089 0.000 0.793 42 P CB -0.499 31.247 31.700 0.077 0.000 1.074 43 P HA 0.226 nan 4.420 nan 0.000 0.265 43 P C -0.400 176.915 177.300 0.025 0.000 1.222 43 P CA 0.801 63.927 63.100 0.044 0.000 0.767 43 P CB -0.099 31.625 31.700 0.039 0.000 0.801 44 I N 1.726 122.300 120.570 0.007 0.000 2.474 44 I HA 0.234 4.402 4.170 -0.005 0.000 0.294 44 I C 0.895 177.009 176.117 -0.005 0.000 1.005 44 I CA -1.116 60.167 61.300 -0.028 0.000 1.113 44 I CB 1.663 39.589 38.000 -0.125 0.000 1.289 44 I HN 0.296 nan 8.210 nan 0.000 0.436 45 E N 6.265 126.466 120.200 0.001 0.000 2.529 45 E HA 0.119 4.466 4.350 -0.005 0.000 0.259 45 E C -1.197 175.421 176.600 0.030 0.000 0.966 45 E CA 0.378 56.788 56.400 0.018 0.000 0.937 45 E CB 0.788 30.495 29.700 0.013 0.000 0.923 45 E HN 0.476 nan 8.360 nan 0.000 0.468 46 I N 3.391 123.995 120.570 0.056 0.000 2.686 46 I HA 0.313 4.480 4.170 -0.005 0.000 0.295 46 I C -1.349 174.827 176.117 0.099 0.000 1.114 46 I CA -0.558 60.796 61.300 0.091 0.000 1.038 46 I CB 1.737 39.807 38.000 0.117 0.000 1.238 46 I HN 0.617 nan 8.210 nan 0.000 0.420 47 E N 6.651 126.927 120.200 0.128 0.000 2.234 47 E HA 0.279 4.626 4.350 -0.005 0.000 0.266 47 E C -1.490 175.225 176.600 0.191 0.000 0.877 47 E CA -0.634 55.847 56.400 0.136 0.000 0.758 47 E CB 1.814 31.585 29.700 0.118 0.000 1.170 47 E HN 0.658 nan 8.360 nan 0.000 0.415 48 E N 4.440 124.718 120.200 0.130 0.000 2.249 48 E HA 0.377 4.724 4.350 -0.005 0.000 0.280 48 E C -1.217 175.501 176.600 0.197 0.000 1.016 48 E CA -0.488 55.954 56.400 0.070 0.000 0.830 48 E CB 0.607 30.253 29.700 -0.091 0.000 1.081 48 E HN 0.376 nan 8.360 nan 0.000 0.395 49 F N 0.446 120.424 119.950 0.046 0.000 2.685 49 F HA 0.716 5.240 4.527 -0.005 0.000 0.315 49 F C -1.212 174.662 175.800 0.122 0.000 1.126 49 F CA -0.896 57.150 58.000 0.078 0.000 0.950 49 F CB 1.434 40.491 39.000 0.095 0.000 1.360 49 F HN 0.199 nan 8.300 nan 0.000 0.469 50 S N 0.037 115.872 115.700 0.224 0.000 2.595 50 S HA 0.578 5.045 4.470 -0.005 0.000 0.281 50 S C -1.483 173.381 174.600 0.440 0.000 1.117 50 S CA -0.586 57.689 58.200 0.125 0.000 0.873 50 S CB 1.199 64.402 63.200 0.004 0.000 1.108 50 S HN 0.505 nan 8.310 nan 0.000 0.477 51 Y N 2.033 122.529 120.300 0.326 0.000 2.335 51 Y HA 0.166 4.713 4.550 -0.004 0.000 0.348 51 Y C 1.975 177.970 175.900 0.157 0.000 1.280 51 Y CA -1.035 57.216 58.100 0.253 0.000 1.504 51 Y CB -0.006 38.598 38.460 0.240 0.000 1.366 51 Y HN 0.595 nan 8.280 nan 0.000 0.621 52 N N 0.137 119.010 118.700 0.289 0.000 2.137 52 N HA -0.199 4.538 4.740 -0.005 0.000 0.190 52 N C 1.856 177.463 175.510 0.162 0.000 1.017 52 N CA 1.667 54.821 53.050 0.172 0.000 0.859 52 N CB -0.644 37.909 38.487 0.110 0.000 1.002 52 N HN 0.631 nan 8.380 nan 0.000 0.428 53 S N -0.618 115.205 115.700 0.205 0.000 2.399 53 S HA -0.004 4.463 4.470 -0.005 0.000 0.231 53 S C 1.659 176.336 174.600 0.129 0.000 1.022 53 S CA 1.133 59.438 58.200 0.176 0.000 0.983 53 S CB -0.707 62.628 63.200 0.225 0.000 0.803 53 S HN 0.510 nan 8.310 nan 0.000 0.480 54 G N 1.107 109.977 108.800 0.117 0.000 2.160 54 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.251 54 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.251 54 G C 0.506 175.382 174.900 -0.039 0.000 1.008 54 G CA 0.791 45.910 45.100 0.032 0.000 0.724 54 G HN 1.333 nan 8.290 nan 0.000 0.514 55 T N -2.265 112.260 114.554 -0.049 0.000 3.223 55 T HA 0.617 4.965 4.350 -0.005 0.000 0.259 55 T C 0.491 175.043 174.700 -0.247 0.000 1.015 55 T CA 0.794 62.826 62.100 -0.113 0.000 0.908 55 T CB 0.205 69.039 68.868 -0.058 0.000 1.054 55 T HN 1.702 nan 8.240 nan 0.000 0.567 56 S N 0.138 115.610 115.700 -0.379 0.000 2.552 56 S HA 0.605 5.072 4.470 -0.005 0.000 0.272 56 S C -1.336 172.799 174.600 -0.774 0.000 1.150 56 S CA -1.382 56.418 58.200 -0.667 0.000 0.849 56 S CB 1.433 64.003 63.200 -1.050 0.000 1.113 56 S HN 0.356 nan 8.310 nan 0.000 0.458 57 R N 0.908 120.959 120.500 -0.749 0.000 2.275 57 R HA 0.542 4.879 4.340 -0.005 0.000 0.326 57 R C -1.468 174.393 176.300 -0.731 0.000 0.973 57 R CA -0.333 55.396 56.100 -0.618 0.000 0.854 57 R CB 0.672 30.726 30.300 -0.411 0.000 1.156 57 R HN 0.521 nan 8.270 nan 0.000 0.487 58 F N 2.065 121.655 119.950 -0.599 0.000 2.397 58 F HA 0.435 4.959 4.527 -0.005 0.000 0.331 58 F C 0.617 176.155 175.800 -0.437 0.000 1.090 58 F CA -0.902 56.714 58.000 -0.640 0.000 1.065 58 F CB 1.598 39.838 39.000 -1.266 0.000 1.184 58 F HN 0.117 nan 8.300 nan 0.000 0.499 59 V N 0.770 120.745 119.914 0.101 0.000 2.709 59 V HA 0.852 4.969 4.120 -0.005 0.000 0.308 59 V C -0.937 175.356 176.094 0.331 0.000 1.062 59 V CA -1.079 61.346 62.300 0.207 0.000 0.901 59 V CB 1.868 33.831 31.823 0.232 0.000 1.003 59 V HN 0.883 nan 8.190 nan 0.000 0.425 60 R N 4.104 124.799 120.500 0.325 0.000 2.744 60 R HA 0.972 5.310 4.340 -0.005 0.000 0.279 60 R C -1.518 174.888 176.300 0.178 0.000 0.977 60 R CA -0.894 55.361 56.100 0.259 0.000 0.906 60 R CB 2.155 32.611 30.300 0.259 0.000 1.197 60 R HN 0.958 nan 8.270 nan 0.000 0.463 61 L N -1.860 119.447 121.223 0.141 0.000 2.568 61 L HA 0.644 4.981 4.340 -0.005 0.000 0.257 61 L C -1.322 175.593 176.870 0.074 0.000 1.024 61 L CA -1.073 53.809 54.840 0.071 0.000 0.854 61 L CB 1.934 44.002 42.059 0.014 0.000 1.460 61 L HN 0.841 nan 8.230 nan 0.000 0.409 62 K N 0.966 121.379 120.400 0.022 0.000 2.259 62 K HA 1.001 5.318 4.320 -0.005 0.000 0.249 62 K C -1.170 175.436 176.600 0.009 0.000 0.942 62 K CA -0.640 55.674 56.287 0.046 0.000 0.816 62 K CB 2.373 34.880 32.500 0.012 0.000 1.155 62 K HN 0.998 nan 8.250 nan 0.000 0.428 63 A N 1.268 124.140 122.820 0.088 0.000 2.386 63 A HA 0.456 4.773 4.320 -0.005 0.000 0.311 63 A C -0.475 177.179 177.584 0.116 0.000 1.068 63 A CA -0.741 51.341 52.037 0.075 0.000 0.743 63 A CB 1.720 20.814 19.000 0.156 0.000 1.258 63 A HN 0.810 nan 8.150 nan 0.000 0.429 64 T N 0.944 115.554 114.554 0.093 0.000 2.882 64 T HA 0.389 4.736 4.350 -0.005 0.000 0.287 64 T C 0.388 175.155 174.700 0.111 0.000 1.014 64 T CA -0.311 61.840 62.100 0.085 0.000 1.049 64 T CB 0.310 69.214 68.868 0.060 0.000 1.001 64 T HN 0.801 nan 8.240 nan 0.000 0.525 65 E N 3.071 123.324 120.200 0.089 0.000 2.415 65 E HA -0.053 4.294 4.350 -0.005 0.000 0.262 65 E C -0.271 176.386 176.600 0.094 0.000 1.038 65 E CA -0.274 56.181 56.400 0.091 0.000 0.921 65 E CB 0.027 29.766 29.700 0.065 0.000 0.950 65 E HN 0.798 nan 8.360 nan 0.000 0.438 66 N N 0.470 119.231 118.700 0.101 0.000 2.725 66 N HA -0.158 4.579 4.740 -0.005 0.000 0.251 66 N C -0.604 174.968 175.510 0.104 0.000 1.031 66 N CA 1.522 54.628 53.050 0.093 0.000 0.720 66 N CB -1.887 36.642 38.487 0.069 0.000 0.930 66 N HN 0.826 nan 8.380 nan 0.000 0.543 67 T N -3.859 110.778 114.554 0.139 0.000 2.865 67 T HA 0.783 5.130 4.350 -0.005 0.000 0.294 67 T C 0.230 175.048 174.700 0.195 0.000 1.119 67 T CA -0.386 61.806 62.100 0.154 0.000 1.007 67 T CB 2.800 71.765 68.868 0.162 0.000 1.225 67 T HN 0.207 nan 8.240 nan 0.000 0.515 68 T N -0.527 114.141 114.554 0.190 0.000 2.907 68 T HA 0.824 5.172 4.350 -0.005 0.000 0.292 68 T C -0.910 173.955 174.700 0.274 0.000 1.043 68 T CA -0.951 61.261 62.100 0.187 0.000 1.003 68 T CB 1.453 70.375 68.868 0.091 0.000 1.084 68 T HN 1.138 nan 8.240 nan 0.000 0.483 69 F N -0.975 119.031 119.950 0.093 0.000 2.645 69 F HA 0.873 5.397 4.527 -0.005 0.000 0.310 69 F C -0.830 175.007 175.800 0.063 0.000 1.102 69 F CA -0.967 57.071 58.000 0.063 0.000 0.952 69 F CB 1.315 40.339 39.000 0.040 0.000 1.326 69 F HN 0.690 nan 8.300 nan 0.000 0.456 73 Y N 3.302 123.492 120.300 -0.184 0.000 2.376 73 Y HA 0.733 5.280 4.550 -0.005 0.000 0.340 73 Y C -0.613 175.209 175.900 -0.130 0.000 0.965 73 Y CA -0.099 57.900 58.100 -0.169 0.000 1.078 73 Y CB 2.178 40.512 38.460 -0.210 0.000 1.193 73 Y HN 0.654 nan 8.280 nan 0.000 0.452 74 T N 4.891 119.025 114.554 -0.699 0.000 2.916 74 T HA 0.905 5.252 4.350 -0.005 0.000 0.298 74 T C -1.310 172.949 174.700 -0.736 0.000 1.031 74 T CA -0.539 61.261 62.100 -0.500 0.000 0.993 74 T CB 1.415 70.208 68.868 -0.126 0.000 1.045 74 T HN 0.848 nan 8.240 nan 0.000 0.454 75 A N 1.765 124.262 122.820 -0.538 0.000 2.606 75 A HA 0.833 5.150 4.320 -0.005 0.000 0.293 75 A C -0.761 176.705 177.584 -0.197 0.000 1.082 75 A CA -0.874 50.942 52.037 -0.369 0.000 0.685 75 A CB 1.578 20.365 19.000 -0.355 0.000 1.284 75 A HN 0.642 nan 8.150 nan 0.000 0.408 76 T N 0.949 115.435 114.554 -0.113 0.000 2.792 76 T HA 0.643 4.990 4.350 -0.005 0.000 0.280 76 T C -0.832 173.863 174.700 -0.008 0.000 0.990 76 T CA -0.374 61.691 62.100 -0.058 0.000 0.960 76 T CB 1.197 70.032 68.868 -0.054 0.000 0.939 76 T HN 0.797 nan 8.240 nan 0.000 0.439 77 V N 3.696 123.633 119.914 0.039 0.000 2.888 77 V HA 0.498 4.615 4.120 -0.005 0.000 0.309 77 V C -0.959 175.226 176.094 0.151 0.000 1.114 77 V CA -1.086 61.269 62.300 0.091 0.000 0.940 77 V CB 2.324 34.196 31.823 0.082 0.000 1.021 77 V HN 1.020 nan 8.190 nan 0.000 0.426 78 D N 2.099 122.595 120.400 0.160 0.000 2.248 78 D HA 0.613 5.250 4.640 -0.005 0.000 0.246 78 D C -0.536 175.904 176.300 0.232 0.000 1.027 78 D CA -0.190 53.922 54.000 0.188 0.000 0.853 78 D CB 2.656 43.540 40.800 0.141 0.000 1.243 78 D HN 0.637 nan 8.370 nan 0.000 0.462 79 T N -1.017 113.710 114.554 0.288 0.000 2.930 79 T HA 0.563 4.910 4.350 -0.005 0.000 0.290 79 T C -0.465 174.410 174.700 0.292 0.000 1.052 79 T CA -0.867 61.405 62.100 0.287 0.000 1.017 79 T CB 2.167 71.242 68.868 0.345 0.000 1.137 79 T HN 0.682 nan 8.240 nan 0.000 0.511 80 Q N 0.595 120.565 119.800 0.284 0.000 2.421 80 Q HA 0.666 5.003 4.340 -0.005 0.000 0.280 80 Q C -1.865 174.285 176.000 0.250 0.000 1.085 80 Q CA -1.203 54.705 55.803 0.175 0.000 0.807 80 Q CB 2.169 30.935 28.738 0.047 0.000 1.405 80 Q HN 0.933 nan 8.270 nan 0.000 0.419 81 Y N -1.379 118.908 120.300 -0.021 0.000 2.588 81 Y HA 0.701 5.248 4.550 -0.005 0.000 0.343 81 Y C -1.543 174.192 175.900 -0.275 0.000 1.065 81 Y CA -1.215 56.761 58.100 -0.207 0.000 1.038 81 Y CB 1.789 39.971 38.460 -0.464 0.000 1.297 81 Y HN 0.586 nan 8.280 nan 0.000 0.467 82 K N 1.535 121.844 120.400 -0.153 0.000 2.203 82 K HA 0.724 5.041 4.320 -0.005 0.000 0.251 82 K C -1.568 175.030 176.600 -0.003 0.000 0.944 82 K CA -1.218 54.957 56.287 -0.188 0.000 0.829 82 K CB 2.700 34.916 32.500 -0.472 0.000 1.125 82 K HN 0.535 nan 8.250 nan 0.000 0.430 83 V N 4.097 124.119 119.914 0.180 0.000 2.357 83 V HA 0.378 4.496 4.120 -0.005 0.000 0.284 83 V C -0.432 175.761 176.094 0.166 0.000 1.018 83 V CA -0.701 61.697 62.300 0.163 0.000 0.841 83 V CB 0.852 32.860 31.823 0.308 0.000 0.991 83 V HN 0.602 nan 8.190 nan 0.000 0.437 84 I N 3.466 124.066 120.570 0.051 0.000 2.362 84 I HA 0.344 4.511 4.170 -0.005 0.000 0.289 84 I C 0.033 176.137 176.117 -0.022 0.000 0.994 84 I CA -0.480 60.847 61.300 0.046 0.000 1.158 84 I CB 1.750 39.737 38.000 -0.023 0.000 1.315 84 I HN 0.548 nan 8.210 nan 0.000 0.451 85 D N 4.513 124.915 120.400 0.002 0.000 2.455 85 D HA 0.040 4.677 4.640 -0.005 0.000 0.241 85 D C 0.471 176.707 176.300 -0.107 0.000 1.138 85 D CA 0.364 54.332 54.000 -0.054 0.000 0.877 85 D CB 0.908 41.697 40.800 -0.018 0.000 1.187 85 D HN 0.401 nan 8.370 nan 0.000 0.451 86 Q N 2.312 121.999 119.800 -0.187 0.000 2.189 86 Q HA 0.078 4.415 4.340 -0.005 0.000 0.223 86 Q C 1.997 177.938 176.000 -0.098 0.000 0.828 86 Q CA 0.099 55.782 55.803 -0.201 0.000 0.967 86 Q CB 0.508 28.951 28.738 -0.491 0.000 1.139 86 Q HN 0.539 nan 8.270 nan 0.000 0.497 87 R N 1.430 121.888 120.500 -0.071 0.000 2.117 87 R HA -0.123 4.214 4.340 -0.005 0.000 0.243 87 R C 1.436 177.733 176.300 -0.005 0.000 1.143 87 R CA 1.557 57.642 56.100 -0.026 0.000 0.968 87 R CB -1.166 29.123 30.300 -0.018 0.000 0.863 87 R HN 0.392 nan 8.270 nan 0.000 0.444 88 Q N 0.977 120.771 119.800 -0.010 0.000 2.412 88 Q HA 0.265 4.602 4.340 -0.005 0.000 0.298 88 Q C 0.016 176.019 176.000 0.006 0.000 0.938 88 Q CA 0.230 56.034 55.803 0.001 0.000 0.968 88 Q CB 0.145 28.883 28.738 -0.001 0.000 1.187 88 Q HN 0.805 nan 8.270 nan 0.000 0.421 89 E N 0.385 120.596 120.200 0.017 0.000 2.360 89 E HA 0.443 4.791 4.350 -0.005 0.000 0.269 89 E C 0.137 176.757 176.600 0.034 0.000 1.022 89 E CA 0.135 56.554 56.400 0.033 0.000 0.887 89 E CB 0.130 29.875 29.700 0.075 0.000 0.990 89 E HN 0.452 nan 8.360 nan 0.000 0.426 90 L N 1.045 122.285 121.223 0.028 0.000 2.473 90 L HA 0.628 4.965 4.340 -0.005 0.000 0.268 90 L C 1.917 178.808 176.870 0.035 0.000 1.215 90 L CA 0.699 55.555 54.840 0.027 0.000 0.823 90 L CB -0.958 41.114 42.059 0.022 0.000 1.099 90 L HN 1.139 nan 8.230 nan 0.000 0.483 91 E N 0.173 120.393 120.200 0.033 0.000 2.152 91 E HA 0.234 4.581 4.350 -0.005 0.000 0.192 91 E C 1.080 177.703 176.600 0.040 0.000 0.983 91 E CA 1.562 57.985 56.400 0.037 0.000 0.818 91 E CB -0.540 29.181 29.700 0.036 0.000 0.758 91 E HN 1.666 nan 8.360 nan 0.000 0.467 92 T N -4.657 109.919 114.554 0.036 0.000 2.841 92 T HA 0.562 4.909 4.350 -0.005 0.000 0.296 92 T C -0.470 174.250 174.700 0.034 0.000 1.166 92 T CA -0.316 61.806 62.100 0.036 0.000 1.007 92 T CB 1.474 70.364 68.868 0.036 0.000 1.253 92 T HN 0.176 nan 8.240 nan 0.000 0.511 93 V N 3.400 123.336 119.914 0.036 0.000 2.488 93 V HA 0.375 4.492 4.120 -0.005 0.000 0.277 93 V C -1.717 174.402 176.094 0.042 0.000 1.046 93 V CA -1.418 60.909 62.300 0.044 0.000 0.986 93 V CB 0.804 32.662 31.823 0.058 0.000 0.989 93 V HN 0.816 nan 8.190 nan 0.000 0.475 94 P HA 0.146 nan 4.420 nan 0.000 0.252 94 P C 0.944 178.270 177.300 0.044 0.000 1.727 94 P CA -0.014 63.111 63.100 0.042 0.000 1.134 94 P CB 0.893 32.619 31.700 0.043 0.000 1.876 95 V N 3.248 123.183 119.914 0.034 0.000 2.324 95 V HA -0.227 3.890 4.120 -0.005 0.000 0.250 95 V C 2.487 178.602 176.094 0.036 0.000 1.060 95 V CA 1.848 64.165 62.300 0.029 0.000 1.042 95 V CB -0.773 31.057 31.823 0.012 0.000 0.650 95 V HN 0.259 nan 8.190 nan 0.000 0.450 96 V N 0.057 119.992 119.914 0.035 0.000 2.688 96 V HA -0.223 3.894 4.120 -0.005 0.000 0.256 96 V C 1.721 177.839 176.094 0.040 0.000 1.084 96 V CA 2.330 64.651 62.300 0.036 0.000 1.103 96 V CB -0.396 31.446 31.823 0.031 0.000 0.688 96 V HN 0.633 nan 8.190 nan 0.000 0.480 97 D N -0.916 119.511 120.400 0.044 0.000 2.407 97 D HA 0.222 4.859 4.640 -0.005 0.000 0.208 97 D C 0.688 177.024 176.300 0.058 0.000 1.083 97 D CA -0.074 53.956 54.000 0.049 0.000 0.844 97 D CB 0.218 41.048 40.800 0.050 0.000 0.967 97 D HN 0.359 nan 8.370 nan 0.000 0.506 98 L N 1.785 123.040 121.223 0.054 0.000 2.485 98 L HA 0.022 4.360 4.340 -0.005 0.000 0.275 98 L C 0.498 177.388 176.870 0.032 0.000 1.207 98 L CA -0.152 54.712 54.840 0.039 0.000 0.855 98 L CB 0.366 42.426 42.059 0.003 0.000 1.114 98 L HN -0.238 nan 8.230 nan 0.000 0.485 99 D N 2.192 122.606 120.400 0.023 0.000 2.506 99 D HA -0.016 4.621 4.640 -0.005 0.000 0.234 99 D C 1.129 177.457 176.300 0.046 0.000 1.143 99 D CA 0.652 54.676 54.000 0.041 0.000 0.871 99 D CB 1.237 42.069 40.800 0.053 0.000 1.190 99 D HN 0.706 nan 8.370 nan 0.000 0.459 100 G N 2.089 110.926 108.800 0.062 0.000 2.475 100 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.220 100 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.220 100 G C 1.063 176.019 174.900 0.094 0.000 1.125 100 G CA 0.977 46.119 45.100 0.071 0.000 0.755 100 G HN 0.624 nan 8.290 nan 0.000 0.565 101 D N 0.522 120.991 120.400 0.116 0.000 2.371 101 D HA -0.065 4.572 4.640 -0.005 0.000 0.221 101 D C 2.009 178.487 176.300 0.297 0.000 0.986 101 D CA 0.222 54.330 54.000 0.180 0.000 0.899 101 D CB -0.167 40.748 40.800 0.191 0.000 0.902 101 D HN 0.319 nan 8.370 nan 0.000 0.530 102 I N 0.565 121.257 120.570 0.203 0.000 2.703 102 I HA -0.066 4.102 4.170 -0.005 0.000 0.259 102 I C 2.329 178.619 176.117 0.289 0.000 1.151 102 I CA 0.019 61.466 61.300 0.246 0.000 1.470 102 I CB -0.555 37.286 38.000 -0.265 0.000 1.112 102 I HN -0.009 nan 8.210 nan 0.000 0.437 103 I N 2.099 122.768 120.570 0.166 0.000 2.194 103 I HA -0.206 3.961 4.170 -0.005 0.000 0.246 103 I C -0.128 176.136 176.117 0.244 0.000 1.093 103 I CA 1.932 63.338 61.300 0.177 0.000 1.355 103 I CB -2.660 35.449 38.000 0.182 0.000 1.046 103 I HN 0.131 nan 8.210 nan 0.000 0.413 104 P HA -0.162 nan 4.420 nan 0.000 0.219 104 P C 1.485 178.752 177.300 -0.054 0.000 1.146 104 P CA 1.345 64.449 63.100 0.007 0.000 0.808 104 P CB -0.215 31.260 31.700 -0.376 0.000 0.779 105 F N -1.924 118.184 119.950 0.263 0.000 2.804 105 F HA 0.115 4.639 4.527 -0.004 0.000 0.303 105 F C 1.770 177.660 175.800 0.151 0.000 1.154 105 F CA 0.473 58.627 58.000 0.256 0.000 1.401 105 F CB -0.853 38.390 39.000 0.405 0.000 1.106 105 F HN -0.140 nan 8.300 nan 0.000 0.568 106 L N -1.472 119.803 121.223 0.088 0.000 2.509 106 L HA 0.094 4.431 4.340 -0.005 0.000 0.222 106 L C 0.004 176.646 176.870 -0.380 0.000 1.123 106 L CA 0.119 54.835 54.840 -0.208 0.000 0.856 106 L CB -0.124 41.652 42.059 -0.472 0.000 0.985 106 L HN -0.094 nan 8.230 nan 0.000 0.456 107 F N 0.004 119.985 119.950 0.053 0.000 2.399 107 F HA 0.413 4.938 4.527 -0.005 0.000 0.328 107 F C -1.876 173.933 175.800 0.016 0.000 1.084 107 F CA -3.017 54.991 58.000 0.013 0.000 1.053 107 F CB 0.035 39.019 39.000 -0.027 0.000 1.209 107 F HN -0.300 nan 8.300 nan 0.000 0.502 108 P HA 0.173 nan 4.420 nan 0.000 0.269 108 P C -0.844 176.494 177.300 0.062 0.000 1.215 108 P CA -0.217 62.937 63.100 0.090 0.000 0.780 108 P CB 0.820 32.550 31.700 0.049 0.000 0.898 109 S N 0.583 116.293 115.700 0.016 0.000 2.740 109 S HA 0.519 4.986 4.470 -0.005 0.000 0.300 109 S C 1.051 175.569 174.600 -0.137 0.000 1.147 109 S CA -0.686 57.494 58.200 -0.034 0.000 0.871 109 S CB 1.572 64.782 63.200 0.018 0.000 1.173 109 S HN 0.230 nan 8.310 nan 0.000 0.510 110 R N 0.341 120.693 120.500 -0.247 0.000 2.112 110 R HA -0.128 4.209 4.340 -0.005 0.000 0.242 110 R C 0.967 176.910 176.300 -0.595 0.000 1.137 110 R CA 2.248 58.051 56.100 -0.494 0.000 0.944 110 R CB -1.357 28.484 30.300 -0.765 0.000 0.857 110 R HN 0.809 nan 8.270 nan 0.000 0.435 111 Y N -1.908 118.242 120.300 -0.250 0.000 2.468 111 Y HA 0.278 4.826 4.550 -0.004 0.000 0.268 111 Y C 0.029 175.764 175.900 -0.275 0.000 1.177 111 Y CA -0.558 57.315 58.100 -0.379 0.000 1.265 111 Y CB 0.400 38.289 38.460 -0.951 0.000 1.103 111 Y HN -0.011 nan 8.280 nan 0.000 0.522 112 C N 1.137 120.403 119.300 -0.056 0.000 3.002 112 C HA 0.309 4.766 4.460 -0.005 0.000 0.248 112 C C -0.037 174.969 174.990 0.026 0.000 1.153 112 C CA -1.144 57.892 59.018 0.030 0.000 1.502 112 C CB -0.739 27.046 27.740 0.076 0.000 1.805 112 C HN 0.256 nan 8.230 nan 0.000 0.450 113 Q N 0.870 120.689 119.800 0.033 0.000 3.184 113 Q HA 0.101 4.438 4.340 -0.005 0.000 0.288 113 Q C 1.475 177.495 176.000 0.033 0.000 1.412 113 Q CA -0.111 55.690 55.803 -0.004 0.000 0.991 113 Q CB 0.164 28.856 28.738 -0.077 0.000 1.688 113 Q HN 0.846 nan 8.270 nan 0.000 0.554 114 S N 0.063 115.785 115.700 0.037 0.000 2.423 114 S HA -0.203 4.264 4.470 -0.005 0.000 0.231 114 S C 1.412 176.031 174.600 0.031 0.000 1.014 114 S CA 1.186 59.411 58.200 0.042 0.000 0.965 114 S CB -0.096 63.125 63.200 0.034 0.000 0.785 114 S HN 0.687 nan 8.310 nan 0.000 0.495 115 D N 1.847 122.256 120.400 0.015 0.000 2.264 115 D HA -0.123 4.515 4.640 -0.005 0.000 0.208 115 D C 1.353 177.650 176.300 -0.005 0.000 0.966 115 D CA 0.794 54.797 54.000 0.004 0.000 0.864 115 D CB -0.315 40.485 40.800 -0.000 0.000 0.933 115 D HN 0.444 nan 8.370 nan 0.000 0.499 116 K N -0.247 120.146 120.400 -0.013 0.000 2.404 116 K HA 0.242 4.559 4.320 -0.005 0.000 0.194 116 K C 1.253 177.931 176.600 0.130 0.000 1.023 116 K CA -0.008 56.279 56.287 0.001 0.000 1.094 116 K CB 0.655 33.038 32.500 -0.195 0.000 0.841 116 K HN 0.173 nan 8.250 nan 0.000 0.523 117 L N 0.308 121.597 121.223 0.110 0.000 3.069 117 L HA 0.134 4.471 4.340 -0.005 0.000 0.271 117 L C 1.415 178.330 176.870 0.074 0.000 1.201 117 L CA -0.042 54.867 54.840 0.115 0.000 1.015 117 L CB 0.337 42.469 42.059 0.121 0.000 1.371 117 L HN 0.071 nan 8.230 nan 0.000 0.574 118 Q N 0.530 120.365 119.800 0.059 0.000 2.050 118 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 118 Q C 1.829 177.873 176.000 0.074 0.000 0.980 118 Q CA 1.498 57.333 55.803 0.053 0.000 0.840 118 Q CB 0.045 28.796 28.738 0.022 0.000 0.898 118 Q HN 0.383 nan 8.270 nan 0.000 0.424 119 K N 0.680 121.115 120.400 0.057 0.000 2.026 119 K HA -0.127 4.190 4.320 -0.005 0.000 0.208 119 K C 2.178 178.820 176.600 0.070 0.000 1.048 119 K CA 0.903 57.231 56.287 0.068 0.000 0.929 119 K CB -0.237 32.288 32.500 0.042 0.000 0.713 119 K HN 0.166 nan 8.250 nan 0.000 0.439 120 L N 0.637 121.879 121.223 0.032 0.000 2.012 120 L HA -0.221 4.116 4.340 -0.005 0.000 0.210 120 L C 2.311 179.146 176.870 -0.058 0.000 1.073 120 L CA 1.744 56.565 54.840 -0.031 0.000 0.748 120 L CB -0.344 41.692 42.059 -0.038 0.000 0.891 120 L HN 0.136 nan 8.230 nan 0.000 0.431 121 A N -1.195 121.647 122.820 0.035 0.000 1.902 121 A HA -0.289 4.028 4.320 -0.005 0.000 0.217 121 A C 2.160 179.825 177.584 0.135 0.000 1.181 121 A CA 1.718 53.835 52.037 0.132 0.000 0.623 121 A CB -1.111 17.983 19.000 0.157 0.000 0.818 121 A HN 0.665 nan 8.150 nan 0.000 0.443 122 Y N 0.396 120.700 120.300 0.007 0.000 2.181 122 Y HA -0.172 4.376 4.550 -0.004 0.000 0.288 122 Y C 2.314 178.179 175.900 -0.057 0.000 1.146 122 Y CA 2.261 60.359 58.100 -0.004 0.000 1.164 122 Y CB -0.251 38.205 38.460 -0.007 0.000 0.982 122 Y HN 0.251 nan 8.280 nan 0.000 0.515 123 K N 0.044 120.410 120.400 -0.055 0.000 2.032 123 K HA -0.216 4.101 4.320 -0.005 0.000 0.209 123 K C 2.111 178.516 176.600 -0.325 0.000 1.048 123 K CA 1.848 58.037 56.287 -0.163 0.000 0.927 123 K CB -0.192 32.246 32.500 -0.103 0.000 0.712 123 K HN 0.207 nan 8.250 nan 0.000 0.441 124 E N -1.150 118.766 120.200 -0.475 0.000 2.112 124 E HA -0.028 4.319 4.350 -0.005 0.000 0.190 124 E C 0.717 176.738 176.600 -0.964 0.000 0.979 124 E CA 1.229 57.104 56.400 -0.875 0.000 0.814 124 E CB 0.191 29.039 29.700 -1.421 0.000 0.762 124 E HN 0.300 nan 8.360 nan 0.000 0.460 125 F N -2.259 117.551 119.950 -0.233 0.000 2.817 125 F HA 0.398 4.922 4.527 -0.005 0.000 0.333 125 F C 1.833 177.502 175.800 -0.220 0.000 1.085 125 F CA 0.145 58.031 58.000 -0.190 0.000 1.170 125 F CB 0.089 38.996 39.000 -0.154 0.000 1.066 125 F HN 0.051 nan 8.300 nan 0.000 0.564 126 G N 0.914 109.553 108.800 -0.268 0.000 2.462 126 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.220 126 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.220 126 G C 1.784 176.499 174.900 -0.308 0.000 1.121 126 G CA 1.473 46.273 45.100 -0.500 0.000 0.758 126 G HN 0.393 nan 8.290 nan 0.000 0.559 127 K N 0.265 120.525 120.400 -0.234 0.000 2.305 127 K HA 0.391 4.709 4.320 -0.005 0.000 0.199 127 K C 1.049 177.626 176.600 -0.038 0.000 1.047 127 K CA 0.361 56.576 56.287 -0.120 0.000 0.976 127 K CB -0.370 32.064 32.500 -0.109 0.000 0.765 127 K HN 0.429 nan 8.250 nan 0.000 0.474 128 I N 1.658 122.221 120.570 -0.012 0.000 2.618 128 I HA 0.175 4.342 4.170 -0.005 0.000 0.284 128 I C 1.863 177.995 176.117 0.026 0.000 1.146 128 I CA 0.323 61.637 61.300 0.022 0.000 1.425 128 I CB 1.435 39.464 38.000 0.047 0.000 1.383 128 I HN 0.513 nan 8.210 nan 0.000 0.562 129 E N 6.325 126.544 120.200 0.032 0.000 2.400 129 E HA -0.016 4.332 4.350 -0.005 0.000 0.195 129 E C 0.476 177.102 176.600 0.042 0.000 1.012 129 E CA 0.335 56.756 56.400 0.035 0.000 0.875 129 E CB -0.108 29.611 29.700 0.033 0.000 0.859 129 E HN 0.817 nan 8.360 nan 0.000 0.498 130 N N -0.589 118.141 118.700 0.050 0.000 2.238 130 N HA 0.236 4.973 4.740 -0.005 0.000 0.302 130 N C 0.744 176.292 175.510 0.063 0.000 1.072 130 N CA -0.005 53.082 53.050 0.061 0.000 0.792 130 N CB 2.460 40.992 38.487 0.076 0.000 1.425 130 N HN -0.119 nan 8.380 nan 0.000 0.478 131 V N 1.759 121.711 119.914 0.063 0.000 2.282 131 V HA -0.299 3.818 4.120 -0.005 0.000 0.249 131 V C 2.027 178.153 176.094 0.052 0.000 1.057 131 V CA 1.914 64.243 62.300 0.047 0.000 1.032 131 V CB -1.227 30.626 31.823 0.050 0.000 0.645 131 V HN 0.774 nan 8.190 nan 0.000 0.447 132 Y N 1.361 121.669 120.300 0.013 0.000 2.128 132 Y HA -0.260 4.287 4.550 -0.005 0.000 0.284 132 Y C 2.772 178.688 175.900 0.026 0.000 1.154 132 Y CA 2.012 60.139 58.100 0.044 0.000 1.149 132 Y CB -0.417 38.066 38.460 0.039 0.000 0.976 132 Y HN 0.199 nan 8.280 nan 0.000 0.505 133 S N -0.020 115.707 115.700 0.044 0.000 2.382 133 S HA -0.217 4.250 4.470 -0.005 0.000 0.228 133 S C 1.926 176.463 174.600 -0.105 0.000 1.027 133 S CA 1.542 59.722 58.200 -0.033 0.000 0.991 133 S CB -0.331 62.915 63.200 0.077 0.000 0.823 133 S HN 0.390 nan 8.310 nan 0.000 0.469 134 K N 1.056 121.402 120.400 -0.089 0.000 2.026 134 K HA -0.055 4.263 4.320 -0.005 0.000 0.208 134 K C 1.824 178.265 176.600 -0.266 0.000 1.048 134 K CA 1.225 57.441 56.287 -0.117 0.000 0.929 134 K CB -0.265 32.190 32.500 -0.074 0.000 0.713 134 K HN 0.153 nan 8.250 nan 0.000 0.439 135 V N 1.033 120.736 119.914 -0.352 0.000 2.427 135 V HA -0.197 3.920 4.120 -0.005 0.000 0.248 135 V C 2.144 177.888 176.094 -0.583 0.000 1.051 135 V CA 1.365 63.333 62.300 -0.553 0.000 1.048 135 V CB -0.428 30.910 31.823 -0.808 0.000 0.666 135 V HN 0.314 nan 8.190 nan 0.000 0.456 136 L N 0.965 121.891 121.223 -0.496 0.000 2.093 136 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 136 L C 2.453 179.288 176.870 -0.059 0.000 1.085 136 L CA 2.205 56.908 54.840 -0.229 0.000 0.755 136 L CB -0.847 41.025 42.059 -0.312 0.000 0.904 136 L HN 0.220 nan 8.230 nan 0.000 0.435 137 A N -0.459 122.320 122.820 -0.069 0.000 1.933 137 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 137 A C 2.268 179.902 177.584 0.082 0.000 1.175 137 A CA 1.920 54.006 52.037 0.083 0.000 0.628 137 A CB -0.807 18.284 19.000 0.153 0.000 0.814 137 A HN 0.494 nan 8.150 nan 0.000 0.444 138 I N -0.506 119.884 120.570 -0.298 0.000 2.179 138 I HA -0.237 3.931 4.170 -0.005 0.000 0.242 138 I C 2.596 178.754 176.117 0.069 0.000 1.088 138 I CA 1.828 62.842 61.300 -0.476 0.000 1.357 138 I CB -0.530 37.078 38.000 -0.653 0.000 1.051 138 I HN 0.258 nan 8.210 nan 0.000 0.409 139 T N -0.072 114.556 114.554 0.125 0.000 2.746 139 T HA -0.163 4.184 4.350 -0.005 0.000 0.267 139 T C 1.488 176.406 174.700 0.363 0.000 1.039 139 T CA 1.488 63.782 62.100 0.324 0.000 1.142 139 T CB -0.262 68.821 68.868 0.359 0.000 0.866 139 T HN 0.293 nan 8.240 nan 0.000 0.444 140 D N -0.200 120.385 120.400 0.308 0.000 2.117 140 D HA -0.048 4.589 4.640 -0.005 0.000 0.198 140 D C 1.588 178.104 176.300 0.359 0.000 0.982 140 D CA 0.570 54.764 54.000 0.323 0.000 0.828 140 D CB -0.394 40.555 40.800 0.249 0.000 0.967 140 D HN 0.490 nan 8.370 nan 0.000 0.464 141 W N 1.628 123.071 121.300 0.238 0.000 2.335 141 W HA -0.161 4.496 4.660 -0.004 0.000 0.311 141 W C 2.072 178.701 176.519 0.182 0.000 1.213 141 W CA 1.355 58.843 57.345 0.239 0.000 1.274 141 W CB -0.326 29.376 29.460 0.404 0.000 1.148 141 W HN -0.123 nan 8.180 nan 0.000 0.498 142 I N -0.758 120.077 120.570 0.441 0.000 2.179 142 I HA -0.351 3.816 4.170 -0.005 0.000 0.242 142 I C 2.329 178.473 176.117 0.045 0.000 1.088 142 I CA 1.730 63.142 61.300 0.186 0.000 1.357 142 I CB -1.008 37.151 38.000 0.265 0.000 1.051 142 I HN 0.043 nan 8.210 nan 0.000 0.409 143 Y N 2.043 122.446 120.300 0.172 0.000 2.165 143 Y HA -0.284 4.264 4.550 -0.005 0.000 0.286 143 Y C 2.052 177.991 175.900 0.066 0.000 1.155 143 Y CA 2.054 60.292 58.100 0.231 0.000 1.164 143 Y CB -0.570 38.028 38.460 0.230 0.000 0.978 143 Y HN 0.211 nan 8.280 nan 0.000 0.513 144 N N -0.668 117.960 118.700 -0.120 0.000 2.446 144 N HA -0.045 4.692 4.740 -0.005 0.000 0.179 144 N C 0.404 175.665 175.510 -0.415 0.000 1.054 144 N CA 0.927 53.823 53.050 -0.256 0.000 0.905 144 N CB 0.002 38.428 38.487 -0.103 0.000 0.973 144 N HN 0.427 nan 8.380 nan 0.000 0.448 145 N N -0.973 117.368 118.700 -0.599 0.000 2.143 145 N HA 0.160 4.898 4.740 -0.005 0.000 0.222 145 N C -1.404 173.792 175.510 -0.523 0.000 1.264 145 N CA -0.026 52.589 53.050 -0.724 0.000 0.897 145 N CB 1.692 39.286 38.487 -1.487 0.000 1.092 145 N HN -0.149 nan 8.380 nan 0.000 0.516 146 V N 1.373 121.038 119.914 -0.414 0.000 2.531 146 V HA 0.271 4.388 4.120 -0.005 0.000 0.301 146 V C -0.429 175.593 176.094 -0.121 0.000 1.034 146 V CA -0.966 61.139 62.300 -0.325 0.000 0.865 146 V CB 2.078 33.550 31.823 -0.585 0.000 0.995 146 V HN 0.091 nan 8.190 nan 0.000 0.424 147 E N 2.820 123.005 120.200 -0.025 0.000 2.313 147 E HA 0.216 4.564 4.350 -0.005 0.000 0.276 147 E C -1.203 175.577 176.600 0.300 0.000 1.031 147 E CA -0.455 56.004 56.400 0.099 0.000 0.857 147 E CB 1.552 31.274 29.700 0.035 0.000 1.040 147 E HN 0.671 nan 8.360 nan 0.000 0.408 148 Y N 4.031 124.475 120.300 0.241 0.000 2.452 148 Y HA 0.262 4.809 4.550 -0.005 0.000 0.348 148 Y C -0.568 175.395 175.900 0.106 0.000 0.985 148 Y CA -0.140 58.080 58.100 0.200 0.000 1.214 148 Y CB 0.159 38.626 38.460 0.011 0.000 1.136 148 Y HN 0.350 nan 8.280 nan 0.000 0.523 149 I N 5.581 126.062 120.570 -0.149 0.000 2.497 149 I HA 0.171 4.338 4.170 -0.005 0.000 0.284 149 I C -0.280 175.747 176.117 -0.151 0.000 1.060 149 I CA -0.740 60.529 61.300 -0.053 0.000 1.071 149 I CB 1.672 39.671 38.000 -0.001 0.000 1.216 149 I HN 0.465 nan 8.210 nan 0.000 0.442 150 S N 3.868 119.534 115.700 -0.057 0.000 2.558 150 S HA 0.215 4.682 4.470 -0.005 0.000 0.293 150 S C 1.246 175.835 174.600 -0.019 0.000 1.292 150 S CA 0.936 59.119 58.200 -0.028 0.000 1.063 150 S CB 0.698 63.935 63.200 0.062 0.000 0.831 150 S HN 1.148 nan 8.310 nan 0.000 0.499 151 G N 2.023 110.810 108.800 -0.021 0.000 2.162 151 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.260 151 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.260 151 G C 0.883 175.779 174.900 -0.006 0.000 0.976 151 G CA 0.632 45.730 45.100 -0.005 0.000 0.655 151 G HN 1.046 nan 8.290 nan 0.000 0.533 152 S N -0.910 114.779 115.700 -0.020 0.000 2.527 152 S HA 0.370 4.837 4.470 -0.005 0.000 0.222 152 S C 1.111 175.711 174.600 -0.000 0.000 0.985 152 S CA 1.443 59.637 58.200 -0.010 0.000 0.921 152 S CB 0.108 63.297 63.200 -0.017 0.000 0.772 152 S HN 1.725 nan 8.310 nan 0.000 0.529 153 T N 0.045 114.599 114.554 0.000 0.000 2.831 153 T HA 0.734 5.081 4.350 -0.005 0.000 0.287 153 T C -0.898 173.813 174.700 0.018 0.000 1.070 153 T CA -0.780 61.330 62.100 0.016 0.000 1.010 153 T CB 1.628 70.510 68.868 0.024 0.000 1.264 153 T HN 0.438 nan 8.240 nan 0.000 0.532 154 N N -1.422 117.294 118.700 0.026 0.000 3.278 154 N HA 0.369 5.106 4.740 -0.005 0.000 0.307 154 N C 0.921 176.441 175.510 0.017 0.000 1.551 154 N CA -0.279 52.785 53.050 0.023 0.000 0.794 154 N CB 0.553 39.057 38.487 0.028 0.000 1.770 154 N HN 0.647 nan 8.380 nan 0.000 0.612 155 S N -1.540 114.168 115.700 0.013 0.000 2.474 155 S HA -0.133 4.334 4.470 -0.005 0.000 0.235 155 S C 1.043 175.667 174.600 0.040 0.000 0.997 155 S CA 0.770 58.960 58.200 -0.017 0.000 0.949 155 S CB -0.570 62.629 63.200 -0.002 0.000 0.766 155 S HN 0.594 nan 8.310 nan 0.000 0.517 156 Q N 1.010 120.872 119.800 0.102 0.000 2.389 156 Q HA 0.086 4.423 4.340 -0.005 0.000 0.204 156 Q C 0.065 176.201 176.000 0.228 0.000 0.944 156 Q CA 0.541 56.460 55.803 0.193 0.000 0.908 156 Q CB -0.171 28.635 28.738 0.112 0.000 1.002 156 Q HN 0.493 nan 8.270 nan 0.000 0.493 157 T N 1.690 116.330 114.554 0.143 0.000 2.928 157 T HA 0.146 4.493 4.350 -0.005 0.000 0.305 157 T C 0.278 175.113 174.700 0.226 0.000 1.035 157 T CA -0.089 62.100 62.100 0.148 0.000 1.145 157 T CB 0.828 69.754 68.868 0.096 0.000 0.963 157 T HN 0.234 nan 8.240 nan 0.000 0.545 158 S N 1.166 117.007 115.700 0.235 0.000 2.709 158 S HA 0.738 5.205 4.470 -0.005 0.000 0.302 158 S C 1.503 176.228 174.600 0.209 0.000 1.127 158 S CA -0.510 57.844 58.200 0.258 0.000 0.905 158 S CB 1.361 64.695 63.200 0.223 0.000 1.151 158 S HN 0.661 nan 8.310 nan 0.000 0.510 159 A N 0.569 123.509 122.820 0.199 0.000 1.917 159 A HA -0.024 4.293 4.320 -0.005 0.000 0.219 159 A C 1.787 179.474 177.584 0.171 0.000 1.182 159 A CA 1.842 53.986 52.037 0.178 0.000 0.633 159 A CB -1.254 17.842 19.000 0.160 0.000 0.819 159 A HN 0.926 nan 8.150 nan 0.000 0.448 160 F N 1.153 121.133 119.950 0.049 0.000 2.216 160 F HA -0.159 4.365 4.527 -0.004 0.000 0.300 160 F C 1.748 177.573 175.800 0.041 0.000 1.085 160 F CA 1.861 59.882 58.000 0.035 0.000 1.326 160 F CB -0.050 38.961 39.000 0.018 0.000 1.027 160 F HN 0.283 nan 8.300 nan 0.000 0.497 161 D N -0.938 119.521 120.400 0.098 0.000 2.103 161 D HA -0.117 4.520 4.640 -0.005 0.000 0.199 161 D C 2.234 178.518 176.300 -0.026 0.000 0.978 161 D CA 1.888 55.898 54.000 0.017 0.000 0.829 161 D CB -0.770 40.081 40.800 0.085 0.000 0.981 161 D HN 0.224 nan 8.370 nan 0.000 0.464 162 T N 1.443 116.009 114.554 0.020 0.000 2.833 162 T HA -0.117 4.231 4.350 -0.005 0.000 0.269 162 T C 1.939 176.633 174.700 -0.011 0.000 1.054 162 T CA 0.223 62.326 62.100 0.005 0.000 1.135 162 T CB -0.147 68.736 68.868 0.026 0.000 0.869 162 T HN 0.017 nan 8.240 nan 0.000 0.466 163 I N 2.136 122.693 120.570 -0.022 0.000 2.454 163 I HA -0.139 4.028 4.170 -0.005 0.000 0.254 163 I C 2.374 178.478 176.117 -0.021 0.000 1.156 163 I CA 1.393 62.695 61.300 0.004 0.000 1.433 163 I CB -0.379 37.592 38.000 -0.048 0.000 1.082 163 I HN 0.377 nan 8.210 nan 0.000 0.432 164 T N -4.525 109.971 114.554 -0.097 0.000 3.034 164 T HA 0.121 4.468 4.350 -0.005 0.000 0.248 164 T C 1.726 176.397 174.700 -0.049 0.000 1.040 164 T CA 0.231 62.282 62.100 -0.081 0.000 1.107 164 T CB -0.296 68.490 68.868 -0.136 0.000 0.932 164 T HN 0.297 nan 8.240 nan 0.000 0.474 165 E N 1.018 121.190 120.200 -0.046 0.000 2.107 165 E HA 0.023 4.370 4.350 -0.005 0.000 0.191 165 E C 0.373 176.952 176.600 -0.034 0.000 0.982 165 E CA 0.170 56.552 56.400 -0.030 0.000 0.809 165 E CB 0.069 29.759 29.700 -0.017 0.000 0.756 165 E HN 0.096 nan 8.360 nan 0.000 0.459 166 R N -1.405 119.068 120.500 -0.045 0.000 3.770 166 R HA -0.175 4.162 4.340 -0.005 0.000 0.305 166 R C -0.935 175.319 176.300 -0.077 0.000 1.184 166 R CA 0.959 57.012 56.100 -0.078 0.000 0.823 166 R CB -2.694 27.560 30.300 -0.077 0.000 1.285 166 R HN 0.216 nan 8.270 nan 0.000 0.499 167 A N -1.162 121.628 122.820 -0.050 0.000 2.520 167 A HA 0.876 5.193 4.320 -0.005 0.000 0.298 167 A C 0.239 177.831 177.584 0.012 0.000 1.051 167 A CA 0.175 52.206 52.037 -0.011 0.000 0.690 167 A CB 2.358 21.355 19.000 -0.005 0.000 1.281 167 A HN 0.662 nan 8.150 nan 0.000 0.402 168 G N -0.785 108.060 108.800 0.075 0.000 2.341 168 G HA2 0.704 4.661 3.960 -0.005 0.000 0.299 168 G HA3 0.704 4.661 3.960 -0.005 0.000 0.299 168 G C -0.732 174.142 174.900 -0.044 0.000 1.274 168 G CA 0.456 45.601 45.100 0.075 0.000 0.853 168 G HN 2.058 nan 8.290 nan 0.000 0.493 169 V N -2.909 116.955 119.914 -0.084 0.000 3.184 169 V HA 0.546 4.663 4.120 -0.005 0.000 0.308 169 V C 2.150 178.258 176.094 0.023 0.000 1.243 169 V CA 0.249 62.312 62.300 -0.395 0.000 1.058 169 V CB 0.634 32.288 31.823 -0.281 0.000 1.183 169 V HN 1.865 nan 8.190 nan 0.000 0.471 170 C N -0.800 118.554 119.300 0.090 0.000 2.413 170 C HA -0.092 4.365 4.460 -0.005 0.000 0.276 170 C C 2.695 177.737 174.990 0.086 0.000 1.248 170 C CA 1.655 60.709 59.018 0.060 0.000 1.742 170 C CB -1.617 26.072 27.740 -0.085 0.000 2.017 170 C HN 1.067 nan 8.230 nan 0.000 0.481 171 R N 1.488 122.019 120.500 0.052 0.000 2.103 171 R HA -0.170 4.168 4.340 -0.005 0.000 0.242 171 R C 1.829 178.109 176.300 -0.034 0.000 1.142 171 R CA 2.417 58.518 56.100 0.002 0.000 0.960 171 R CB -0.525 29.767 30.300 -0.013 0.000 0.858 171 R HN 0.627 nan 8.270 nan 0.000 0.439 172 D N -0.440 120.044 120.400 0.139 0.000 2.123 172 D HA -0.138 4.499 4.640 -0.005 0.000 0.200 172 D C 1.795 178.264 176.300 0.281 0.000 0.976 172 D CA 1.048 55.176 54.000 0.215 0.000 0.831 172 D CB -0.273 40.643 40.800 0.194 0.000 0.974 172 D HN 0.211 nan 8.370 nan 0.000 0.469 173 F N 1.916 121.936 119.950 0.117 0.000 2.171 173 F HA -0.079 4.445 4.527 -0.005 0.000 0.300 173 F C 2.573 178.485 175.800 0.188 0.000 1.090 173 F CA 0.730 58.837 58.000 0.178 0.000 1.293 173 F CB -0.733 38.407 39.000 0.233 0.000 1.013 173 F HN -0.089 nan 8.300 nan 0.000 0.486 174 A N -0.708 122.330 122.820 0.365 0.000 1.873 174 A HA -0.195 4.122 4.320 -0.005 0.000 0.215 174 A C 2.071 179.806 177.584 0.251 0.000 1.186 174 A CA 1.697 53.933 52.037 0.332 0.000 0.616 174 A CB -0.986 18.154 19.000 0.234 0.000 0.823 174 A HN 0.366 nan 8.150 nan 0.000 0.442 175 H N -1.010 118.222 119.070 0.271 0.000 2.387 175 H HA -0.092 4.461 4.556 -0.004 0.000 0.299 175 H C 2.007 177.378 175.328 0.072 0.000 1.090 175 H CA 1.707 57.863 56.048 0.180 0.000 1.332 175 H CB -0.495 29.364 29.762 0.163 0.000 1.386 175 H HN 0.404 nan 8.280 nan 0.000 0.516 176 L N 0.467 121.797 121.223 0.180 0.000 2.056 176 L HA 0.025 4.362 4.340 -0.005 0.000 0.207 176 L C 2.490 179.312 176.870 -0.080 0.000 1.078 176 L CA 1.793 56.675 54.840 0.071 0.000 0.749 176 L CB -0.970 41.132 42.059 0.072 0.000 0.901 176 L HN 0.257 nan 8.230 nan 0.000 0.433 177 G N -0.168 108.484 108.800 -0.246 0.000 2.440 177 G HA2 -0.269 3.689 3.960 -0.005 0.000 0.218 177 G HA3 -0.269 3.689 3.960 -0.005 0.000 0.218 177 G C 1.643 176.041 174.900 -0.836 0.000 1.154 177 G CA 1.257 45.906 45.100 -0.752 0.000 0.767 177 G HN 0.466 nan 8.290 nan 0.000 0.552 178 I N 1.381 121.587 120.570 -0.607 0.000 2.179 178 I HA -0.177 3.990 4.170 -0.005 0.000 0.242 178 I C 3.305 179.384 176.117 -0.063 0.000 1.088 178 I CA 1.063 62.244 61.300 -0.198 0.000 1.357 178 I CB -0.227 37.837 38.000 0.106 0.000 1.051 178 I HN 0.243 nan 8.210 nan 0.000 0.409 179 A N 0.819 123.626 122.820 -0.022 0.000 1.902 179 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 179 A C 2.291 179.867 177.584 -0.015 0.000 1.181 179 A CA 1.502 53.550 52.037 0.020 0.000 0.623 179 A CB -0.898 18.139 19.000 0.061 0.000 0.818 179 A HN 0.389 nan 8.150 nan 0.000 0.443 180 L N -0.982 120.198 121.223 -0.072 0.000 2.093 180 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 180 L C 2.731 179.531 176.870 -0.117 0.000 1.085 180 L CA 1.061 55.846 54.840 -0.091 0.000 0.755 180 L CB -0.692 41.272 42.059 -0.160 0.000 0.904 180 L HN 0.490 nan 8.230 nan 0.000 0.435 181 C N -0.093 119.120 119.300 -0.145 0.000 2.436 181 C HA -0.150 4.307 4.460 -0.005 0.000 0.277 181 C C 2.936 177.918 174.990 -0.014 0.000 1.241 181 C CA 0.736 59.705 59.018 -0.081 0.000 1.721 181 C CB -0.918 26.808 27.740 -0.023 0.000 2.043 181 C HN 0.439 nan 8.230 nan 0.000 0.472 182 R N 0.971 121.479 120.500 0.013 0.000 2.120 182 R HA -0.107 4.231 4.340 -0.005 0.000 0.234 182 R C 2.294 178.590 176.300 -0.005 0.000 1.123 182 R CA 1.474 57.585 56.100 0.018 0.000 0.975 182 R CB -0.488 29.836 30.300 0.040 0.000 0.866 182 R HN 0.568 nan 8.270 nan 0.000 0.446 183 A N 0.950 123.773 122.820 0.005 0.000 2.019 183 A HA -0.086 4.231 4.320 -0.005 0.000 0.219 183 A C 1.786 179.387 177.584 0.029 0.000 1.164 183 A CA 1.069 53.117 52.037 0.019 0.000 0.644 183 A CB -0.207 18.815 19.000 0.038 0.000 0.805 183 A HN 0.202 nan 8.150 nan 0.000 0.449 184 L N -0.504 120.733 121.223 0.024 0.000 2.685 184 L HA 0.135 4.473 4.340 -0.005 0.000 0.233 184 L C 0.377 177.260 176.870 0.022 0.000 1.173 184 L CA 0.154 55.020 54.840 0.044 0.000 0.961 184 L CB -0.053 42.030 42.059 0.039 0.000 1.217 184 L HN 0.267 nan 8.230 nan 0.000 0.478 185 S N 0.472 116.170 115.700 -0.004 0.000 3.698 185 S HA -0.158 4.309 4.470 -0.005 0.000 0.338 185 S C 0.088 174.689 174.600 0.002 0.000 1.089 185 S CA 0.516 58.703 58.200 -0.022 0.000 0.991 185 S CB -1.787 61.402 63.200 -0.019 0.000 0.909 185 S HN 0.365 nan 8.310 nan 0.000 0.485 186 I N 1.523 122.105 120.570 0.019 0.000 2.389 186 I HA 0.370 4.537 4.170 -0.005 0.000 0.288 186 I C -2.408 173.771 176.117 0.104 0.000 0.999 186 I CA -2.561 58.771 61.300 0.052 0.000 1.129 186 I CB 1.795 39.818 38.000 0.037 0.000 1.288 186 I HN -0.139 nan 8.210 nan 0.000 0.444 187 P HA 0.244 nan 4.420 nan 0.000 0.268 187 P C -0.954 176.589 177.300 0.405 0.000 1.204 187 P CA -0.111 63.138 63.100 0.249 0.000 0.768 187 P CB 0.905 32.715 31.700 0.183 0.000 0.842 188 A N 3.154 126.293 122.820 0.531 0.000 2.549 188 A HA 0.807 5.124 4.320 -0.005 0.000 0.297 188 A C -0.760 177.140 177.584 0.526 0.000 1.061 188 A CA -0.703 51.691 52.037 0.596 0.000 0.690 188 A CB 1.702 20.946 19.000 0.407 0.000 1.287 188 A HN 0.652 nan 8.150 nan 0.000 0.402 189 R N 0.216 120.942 120.500 0.376 0.000 2.799 189 R HA 0.645 4.982 4.340 -0.005 0.000 0.270 189 R C -1.657 174.839 176.300 0.327 0.000 1.010 189 R CA -0.715 55.486 56.100 0.168 0.000 0.916 189 R CB 1.076 30.999 30.300 -0.627 0.000 1.228 189 R HN 0.667 nan 8.270 nan 0.000 0.469 190 Y N 1.400 121.822 120.300 0.204 0.000 2.304 190 Y HA 0.434 4.982 4.550 -0.005 0.000 0.328 190 Y C -1.215 174.792 175.900 0.179 0.000 1.123 190 Y CA -0.614 57.628 58.100 0.236 0.000 1.218 190 Y CB 0.958 39.562 38.460 0.240 0.000 1.207 190 Y HN 0.577 nan 8.280 nan 0.000 0.495 191 F N 5.921 125.669 119.950 -0.336 0.000 2.518 191 F HA 0.524 5.049 4.527 -0.005 0.000 0.323 191 F C -0.801 174.716 175.800 -0.472 0.000 1.129 191 F CA -0.452 57.371 58.000 -0.294 0.000 0.920 191 F CB 1.278 40.186 39.000 -0.154 0.000 1.160 191 F HN 0.569 nan 8.300 nan 0.000 0.440 192 T N 2.137 116.331 114.554 -0.600 0.000 2.885 192 T HA 0.957 5.304 4.350 -0.005 0.000 0.285 192 T C -0.325 174.073 174.700 -0.504 0.000 1.019 192 T CA -0.586 61.266 62.100 -0.414 0.000 1.010 192 T CB 1.730 70.410 68.868 -0.312 0.000 1.022 192 T HN 1.040 nan 8.240 nan 0.000 0.466 193 G N 0.338 109.042 108.800 -0.159 0.000 2.559 193 G HA2 0.522 4.479 3.960 -0.005 0.000 0.291 193 G HA3 0.522 4.479 3.960 -0.005 0.000 0.291 193 G C -1.943 172.943 174.900 -0.022 0.000 1.424 193 G CA -1.027 44.019 45.100 -0.091 0.000 0.786 193 G HN 0.676 nan 8.290 nan 0.000 0.485 194 Y N 0.061 120.391 120.300 0.050 0.000 2.336 194 Y HA 0.506 5.053 4.550 -0.005 0.000 0.331 194 Y C 0.841 176.708 175.900 -0.055 0.000 1.211 194 Y CA 0.572 58.678 58.100 0.010 0.000 1.346 194 Y CB 1.786 40.225 38.460 -0.034 0.000 1.271 194 Y HN 0.690 nan 8.280 nan 0.000 0.538 195 A N 4.018 126.880 122.820 0.070 0.000 2.375 195 A HA 0.426 4.743 4.320 -0.005 0.000 0.291 195 A C -1.314 176.258 177.584 -0.020 0.000 1.160 195 A CA -0.641 51.371 52.037 -0.042 0.000 0.747 195 A CB 0.059 18.961 19.000 -0.163 0.000 1.170 195 A HN 0.587 nan 8.150 nan 0.000 0.458 196 F N 3.403 123.232 119.950 -0.201 0.000 2.578 196 F HA 0.384 4.908 4.527 -0.005 0.000 0.376 196 F C 1.318 177.025 175.800 -0.156 0.000 1.085 196 F CA 1.454 59.353 58.000 -0.168 0.000 1.260 196 F CB 0.286 39.172 39.000 -0.191 0.000 1.095 196 F HN 1.424 nan 8.300 nan 0.000 0.573 197 K N 3.192 123.191 120.400 -0.668 0.000 3.500 197 K HA -0.258 4.059 4.320 -0.005 0.000 0.313 197 K C -0.027 176.392 176.600 -0.301 0.000 1.338 197 K CA 1.135 57.039 56.287 -0.638 0.000 0.963 197 K CB -2.899 29.111 32.500 -0.816 0.000 1.267 197 K HN 0.883 nan 8.250 nan 0.000 0.448 198 L N 1.875 122.958 121.223 -0.233 0.000 2.477 198 L HA 0.448 4.785 4.340 -0.005 0.000 0.272 198 L C 0.225 177.014 176.870 -0.134 0.000 1.157 198 L CA 0.351 55.075 54.840 -0.193 0.000 0.889 198 L CB 0.235 42.169 42.059 -0.207 0.000 1.158 198 L HN 0.480 nan 8.230 nan 0.000 0.473 199 N N 5.695 124.323 118.700 -0.121 0.000 2.346 199 N HA 0.519 5.256 4.740 -0.005 0.000 0.289 199 N C -2.513 172.949 175.510 -0.079 0.000 1.027 199 N CA -1.425 51.574 53.050 -0.086 0.000 0.864 199 N CB 1.502 39.940 38.487 -0.081 0.000 1.370 199 N HN 0.533 nan 8.380 nan 0.000 0.481 200 P HA 0.248 nan 4.420 nan 0.000 0.271 200 P C -2.822 174.461 177.300 -0.028 0.000 1.218 200 P CA -0.942 62.143 63.100 -0.025 0.000 0.780 200 P CB 0.230 31.930 31.700 0.000 0.000 0.901 201 P HA 0.174 nan 4.420 nan 0.000 0.268 201 P C -0.427 176.844 177.300 -0.048 0.000 1.204 201 P CA 0.611 63.691 63.100 -0.035 0.000 0.768 201 P CB 0.653 32.345 31.700 -0.013 0.000 0.842 202 D N 1.015 121.369 120.400 -0.077 0.000 2.764 202 D HA 0.307 4.944 4.640 -0.005 0.000 0.293 202 D C -1.040 175.170 176.300 -0.151 0.000 1.287 202 D CA -0.519 53.417 54.000 -0.106 0.000 0.768 202 D CB 0.535 41.349 40.800 0.023 0.000 1.288 202 D HN -0.024 nan 8.370 nan 0.000 0.426 203 F N 1.078 121.005 119.950 -0.038 0.000 2.496 203 F HA 0.342 4.866 4.527 -0.004 0.000 0.344 203 F C 0.858 176.674 175.800 0.026 0.000 1.155 203 F CA 0.412 58.346 58.000 -0.110 0.000 1.302 203 F CB 0.476 39.385 39.000 -0.153 0.000 1.159 203 F HN 0.230 nan 8.300 nan 0.000 0.595 204 H N 0.450 119.576 119.070 0.095 0.000 2.747 204 H HA 0.767 5.320 4.556 -0.005 0.000 0.371 204 H C -1.423 173.923 175.328 0.030 0.000 1.161 204 H CA -0.904 55.179 56.048 0.057 0.000 1.167 204 H CB 1.655 31.439 29.762 0.037 0.000 1.732 204 H HN 0.686 nan 8.280 nan 0.000 0.544 205 A N 2.419 124.939 122.820 -0.499 0.000 2.393 205 A HA 0.678 4.995 4.320 -0.005 0.000 0.306 205 A C -0.531 176.806 177.584 -0.412 0.000 1.050 205 A CA 0.047 51.836 52.037 -0.413 0.000 0.724 205 A CB 0.058 18.852 19.000 -0.343 0.000 1.248 205 A HN 1.021 nan 8.150 nan 0.000 0.424 206 C N -0.298 118.895 119.300 -0.178 0.000 3.221 206 C HA 0.998 5.455 4.460 -0.005 0.000 0.371 206 C C -0.788 174.322 174.990 0.200 0.000 2.951 206 C CA -0.609 58.428 59.018 0.033 0.000 1.273 206 C CB 0.381 28.119 27.740 -0.002 0.000 3.371 206 C HN 1.589 nan 8.230 nan 0.000 0.457 207 F N -0.432 119.584 119.950 0.110 0.000 2.643 207 F HA 0.885 5.409 4.527 -0.005 0.000 0.314 207 F C -1.046 174.912 175.800 0.263 0.000 1.096 207 F CA -0.756 57.362 58.000 0.196 0.000 0.953 207 F CB 1.213 40.360 39.000 0.246 0.000 1.345 207 F HN 0.710 nan 8.300 nan 0.000 0.468 208 E N 1.154 121.597 120.200 0.405 0.000 2.293 208 E HA 0.700 5.047 4.350 -0.005 0.000 0.270 208 E C -1.369 175.677 176.600 0.743 0.000 0.879 208 E CA -1.423 55.240 56.400 0.439 0.000 0.756 208 E CB 2.362 32.292 29.700 0.382 0.000 1.208 208 E HN 0.915 nan 8.360 nan 0.000 0.428 209 A N 2.197 125.442 122.820 0.707 0.000 2.340 209 A HA 0.435 4.752 4.320 -0.005 0.000 0.331 209 A C -1.654 176.146 177.584 0.361 0.000 1.140 209 A CA -0.513 51.866 52.037 0.570 0.000 0.801 209 A CB 0.607 19.819 19.000 0.354 0.000 1.234 209 A HN 0.688 nan 8.150 nan 0.000 0.469 210 Y N 2.432 122.633 120.300 -0.165 0.000 2.477 210 Y HA 0.600 5.147 4.550 -0.004 0.000 0.349 210 Y C -0.673 175.086 175.900 -0.235 0.000 0.977 210 Y CA -0.320 57.417 58.100 -0.606 0.000 1.214 210 Y CB 0.309 38.073 38.460 -1.160 0.000 1.124 210 Y HN 0.462 nan 8.280 nan 0.000 0.521 211 I N 5.073 125.407 120.570 -0.394 0.000 2.478 211 I HA 0.344 4.512 4.170 -0.005 0.000 0.287 211 I C 0.670 176.603 176.117 -0.308 0.000 1.042 211 I CA -0.873 60.311 61.300 -0.195 0.000 1.067 211 I CB 1.909 39.932 38.000 0.040 0.000 1.233 211 I HN 0.811 nan 8.210 nan 0.000 0.431 212 G N 4.162 112.816 108.800 -0.243 0.000 2.305 212 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.287 212 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.287 212 G C 0.962 175.674 174.900 -0.312 0.000 1.036 212 G CA 0.651 45.633 45.100 -0.198 0.000 0.887 212 G HN 1.624 nan 8.290 nan 0.000 0.505 213 G N -1.971 106.459 108.800 -0.617 0.000 2.176 213 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.253 213 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.253 213 G C -0.037 174.416 174.900 -0.744 0.000 0.979 213 G CA 0.587 45.318 45.100 -0.615 0.000 0.641 213 G HN 1.350 nan 8.290 nan 0.000 0.530 214 N N -1.136 117.039 118.700 -0.874 0.000 2.225 214 N HA 0.560 5.297 4.740 -0.005 0.000 0.298 214 N C -0.860 174.379 175.510 -0.450 0.000 1.076 214 N CA -0.787 51.984 53.050 -0.464 0.000 0.792 214 N CB 1.025 39.378 38.487 -0.224 0.000 1.498 214 N HN 0.259 nan 8.380 nan 0.000 0.474 215 W N 2.473 123.784 121.300 0.018 0.000 2.419 215 W HA 0.327 4.984 4.660 -0.005 0.000 0.312 215 W C -0.353 176.195 176.519 0.048 0.000 1.323 215 W CA -0.440 56.982 57.345 0.128 0.000 1.293 215 W CB 0.378 29.948 29.460 0.182 0.000 1.324 215 W HN 0.133 nan 8.180 nan 0.000 0.512 216 I N 5.648 126.394 120.570 0.293 0.000 2.354 216 I HA 0.299 4.466 4.170 -0.005 0.000 0.292 216 I C 0.095 176.258 176.117 0.078 0.000 0.989 216 I CA -1.503 59.871 61.300 0.124 0.000 1.188 216 I CB 1.062 39.165 38.000 0.171 0.000 1.342 216 I HN 0.334 nan 8.210 nan 0.000 0.457 217 I N 6.277 126.742 120.570 -0.174 0.000 2.519 217 I HA 0.345 4.512 4.170 -0.005 0.000 0.287 217 I C -1.137 174.671 176.117 -0.515 0.000 1.047 217 I CA 0.195 61.338 61.300 -0.262 0.000 1.381 217 I CB 0.614 38.424 38.000 -0.315 0.000 1.417 217 I HN 0.314 nan 8.210 nan 0.000 0.540 218 F N 4.831 124.556 119.950 -0.375 0.000 2.601 218 F HA 0.393 4.918 4.527 -0.005 0.000 0.309 218 F C -0.788 174.804 175.800 -0.348 0.000 1.089 218 F CA -0.780 57.004 58.000 -0.359 0.000 0.940 218 F CB 1.761 40.298 39.000 -0.771 0.000 1.273 218 F HN 0.276 nan 8.300 nan 0.000 0.450 219 D N 1.262 121.754 120.400 0.153 0.000 2.375 219 D HA 0.422 5.059 4.640 -0.005 0.000 0.241 219 D C 0.070 176.588 176.300 0.363 0.000 1.361 219 D CA -0.268 53.870 54.000 0.230 0.000 0.995 219 D CB 1.649 42.549 40.800 0.166 0.000 1.312 219 D HN 0.583 nan 8.370 nan 0.000 0.576 220 A N 2.401 125.535 122.820 0.525 0.000 2.172 220 A HA -0.050 4.267 4.320 -0.005 0.000 0.216 220 A C 1.896 179.883 177.584 0.671 0.000 1.154 220 A CA 1.696 54.105 52.037 0.619 0.000 0.701 220 A CB -0.560 18.865 19.000 0.708 0.000 0.789 220 A HN 0.610 nan 8.150 nan 0.000 0.465 221 T N -3.521 111.274 114.554 0.402 0.000 2.995 221 T HA -0.065 4.282 4.350 -0.005 0.000 0.269 221 T C 1.053 175.885 174.700 0.219 0.000 1.091 221 T CA 0.714 62.888 62.100 0.124 0.000 1.128 221 T CB -0.412 68.385 68.868 -0.120 0.000 0.891 221 T HN 0.573 nan 8.240 nan 0.000 0.492 222 R N -0.130 120.483 120.500 0.189 0.000 3.758 222 R HA -0.146 4.191 4.340 -0.005 0.000 0.299 222 R C 0.876 177.283 176.300 0.178 0.000 1.182 222 R CA 0.737 56.912 56.100 0.125 0.000 0.809 222 R CB -2.349 27.789 30.300 -0.270 0.000 1.249 222 R HN 0.453 nan 8.270 nan 0.000 0.497 223 L N -0.043 121.252 121.223 0.118 0.000 2.270 223 L HA 0.039 4.377 4.340 -0.005 0.000 0.210 223 L C 1.103 178.013 176.870 0.067 0.000 1.104 223 L CA 0.811 55.661 54.840 0.016 0.000 0.804 223 L CB 0.337 42.312 42.059 -0.139 0.000 0.937 223 L HN 0.181 nan 8.230 nan 0.000 0.450 224 V N -4.225 115.703 119.914 0.024 0.000 2.876 224 V HA 0.579 4.696 4.120 -0.005 0.000 0.312 224 V C -2.743 172.990 176.094 -0.601 0.000 1.085 224 V CA -2.338 59.844 62.300 -0.197 0.000 0.945 224 V CB 1.686 33.292 31.823 -0.360 0.000 1.017 224 V HN -0.165 nan 8.190 nan 0.000 0.428 225 P HA 0.247 nan 4.420 nan 0.000 0.271 225 P C 0.946 177.926 177.300 -0.534 0.000 1.220 225 P CA -0.042 62.402 63.100 -1.092 0.000 0.768 225 P CB 1.204 32.631 31.700 -0.454 0.000 0.848 226 L N 2.378 123.266 121.223 -0.557 0.000 2.191 226 L HA -0.171 4.166 4.340 -0.005 0.000 0.212 226 L C 1.998 178.733 176.870 -0.226 0.000 1.103 226 L CA 1.406 56.025 54.840 -0.368 0.000 0.769 226 L CB -0.916 40.853 42.059 -0.482 0.000 0.908 226 L HN 0.442 nan 8.230 nan 0.000 0.438 227 N N 0.248 118.794 118.700 -0.257 0.000 2.461 227 N HA -0.054 4.683 4.740 -0.005 0.000 0.188 227 N C 1.377 177.115 175.510 0.381 0.000 1.134 227 N CA 0.934 53.883 53.050 -0.169 0.000 0.878 227 N CB -0.352 37.847 38.487 -0.480 0.000 0.972 227 N HN 0.173 nan 8.380 nan 0.000 0.456 228 G N 0.041 109.047 108.800 0.343 0.000 3.141 228 G HA2 0.246 4.203 3.960 -0.005 0.000 0.218 228 G HA3 0.246 4.203 3.960 -0.005 0.000 0.218 228 G C 0.104 174.915 174.900 -0.148 0.000 1.170 228 G CA -0.381 44.898 45.100 0.298 0.000 0.769 228 G HN 0.213 nan 8.290 nan 0.000 0.546 229 L N 1.137 122.294 121.223 -0.110 0.000 2.326 229 L HA 0.437 4.774 4.340 -0.005 0.000 0.278 229 L C -0.452 176.201 176.870 -0.361 0.000 1.092 229 L CA -0.706 54.022 54.840 -0.188 0.000 0.810 229 L CB 2.108 44.109 42.059 -0.096 0.000 1.153 229 L HN -0.217 nan 8.230 nan 0.000 0.439 230 V N 3.570 123.329 119.914 -0.258 0.000 2.384 230 V HA 0.240 4.357 4.120 -0.005 0.000 0.287 230 V C 0.170 176.206 176.094 -0.097 0.000 1.020 230 V CA -0.865 61.307 62.300 -0.212 0.000 0.850 230 V CB 1.541 33.252 31.823 -0.185 0.000 0.987 230 V HN 0.626 nan 8.190 nan 0.000 0.436 231 K N 3.867 124.139 120.400 -0.212 0.000 2.368 231 K HA 0.385 4.702 4.320 -0.005 0.000 0.282 231 K C 0.217 176.630 176.600 -0.312 0.000 1.035 231 K CA -0.133 55.897 56.287 -0.429 0.000 0.973 231 K CB 0.838 33.067 32.500 -0.452 0.000 0.957 231 K HN 0.616 nan 8.250 nan 0.000 0.474 232 I N 2.422 122.745 120.570 -0.413 0.000 2.900 232 I HA 0.140 4.307 4.170 -0.005 0.000 0.251 232 I C 0.481 176.363 176.117 -0.392 0.000 1.102 232 I CA 0.183 61.300 61.300 -0.304 0.000 1.457 232 I CB 0.486 38.314 38.000 -0.286 0.000 1.285 232 I HN 0.656 nan 8.210 nan 0.000 0.459 233 A N -0.067 122.465 122.820 -0.481 0.000 2.594 233 A HA 0.710 5.027 4.320 -0.005 0.000 0.291 233 A C -0.613 176.729 177.584 -0.402 0.000 1.105 233 A CA -0.298 51.499 52.037 -0.400 0.000 0.694 233 A CB 1.206 20.012 19.000 -0.323 0.000 1.291 233 A HN 0.188 nan 8.150 nan 0.000 0.410 234 T N -1.714 112.692 114.554 -0.246 0.000 2.916 234 T HA 0.924 5.272 4.350 -0.005 0.000 0.292 234 T C 0.055 174.779 174.700 0.041 0.000 1.055 234 T CA -0.095 61.928 62.100 -0.128 0.000 1.009 234 T CB 1.810 70.539 68.868 -0.231 0.000 1.118 234 T HN 2.310 nan 8.240 nan 0.000 0.497 235 G N 0.384 109.299 108.800 0.193 0.000 2.490 235 G HA2 0.370 4.328 3.960 -0.005 0.000 0.308 235 G HA3 0.370 4.328 3.960 -0.005 0.000 0.308 235 G C 0.016 175.222 174.900 0.509 0.000 1.286 235 G CA -0.880 44.435 45.100 0.359 0.000 0.825 235 G HN 0.645 nan 8.290 nan 0.000 0.479 236 R N -0.143 120.656 120.500 0.499 0.000 2.092 236 R HA 0.150 4.487 4.340 -0.005 0.000 0.231 236 R C 0.483 176.989 176.300 0.344 0.000 1.119 236 R CA 2.113 58.482 56.100 0.449 0.000 0.970 236 R CB -0.157 30.273 30.300 0.217 0.000 0.864 236 R HN 0.737 nan 8.270 nan 0.000 0.440 237 D N -3.814 116.717 120.400 0.220 0.000 2.992 237 D HA 0.115 4.752 4.640 -0.005 0.000 0.349 237 D C -0.125 176.008 176.300 -0.278 0.000 1.393 237 D CA -0.126 53.881 54.000 0.012 0.000 0.887 237 D CB -0.080 40.765 40.800 0.076 0.000 1.447 237 D HN -0.145 nan 8.370 nan 0.000 0.524 238 A N -0.242 122.297 122.820 -0.469 0.000 2.125 238 A HA 0.254 4.571 4.320 -0.005 0.000 0.219 238 A C 2.058 179.658 177.584 0.026 0.000 1.156 238 A CA 2.290 54.080 52.037 -0.411 0.000 0.671 238 A CB -1.247 17.543 19.000 -0.351 0.000 0.794 238 A HN 0.832 nan 8.150 nan 0.000 0.459 239 A N -0.195 122.755 122.820 0.217 0.000 2.019 239 A HA -0.142 4.175 4.320 -0.005 0.000 0.219 239 A C 1.427 179.134 177.584 0.206 0.000 1.164 239 A CA 1.696 53.876 52.037 0.237 0.000 0.644 239 A CB -0.272 18.835 19.000 0.179 0.000 0.805 239 A HN 0.426 nan 8.150 nan 0.000 0.449 240 D N -1.283 119.252 120.400 0.225 0.000 2.349 240 D HA 0.384 5.021 4.640 -0.005 0.000 0.214 240 D C 0.573 177.080 176.300 0.345 0.000 1.063 240 D CA 0.953 55.157 54.000 0.341 0.000 0.847 240 D CB 0.562 41.571 40.800 0.348 0.000 0.933 240 D HN 0.378 nan 8.370 nan 0.000 0.513 241 A N 0.249 123.226 122.820 0.261 0.000 2.958 241 A HA 0.575 4.892 4.320 -0.005 0.000 0.214 241 A C 0.299 177.990 177.584 0.178 0.000 0.902 241 A CA -0.387 51.789 52.037 0.231 0.000 1.136 241 A CB -0.022 19.136 19.000 0.263 0.000 1.250 241 A HN 0.054 nan 8.150 nan 0.000 0.497 242 A N -0.272 122.649 122.820 0.167 0.000 2.407 242 A HA 0.509 4.826 4.320 -0.005 0.000 0.248 242 A C 1.430 179.051 177.584 0.062 0.000 1.082 242 A CA 0.275 52.369 52.037 0.095 0.000 0.785 242 A CB 0.258 19.304 19.000 0.077 0.000 1.020 242 A HN 0.862 nan 8.150 nan 0.000 0.489 243 V N 1.376 121.283 119.914 -0.011 0.000 2.295 243 V HA 0.019 4.136 4.120 -0.005 0.000 0.246 243 V C 1.334 177.528 176.094 0.166 0.000 1.049 243 V CA 2.321 64.568 62.300 -0.089 0.000 1.024 243 V CB -0.911 30.805 31.823 -0.178 0.000 0.648 243 V HN 1.137 nan 8.190 nan 0.000 0.447 244 A N -0.886 122.051 122.820 0.195 0.000 2.402 244 A HA 0.663 4.980 4.320 -0.005 0.000 0.291 244 A C -0.440 177.166 177.584 0.036 0.000 1.051 244 A CA -0.275 51.890 52.037 0.214 0.000 0.716 244 A CB 1.544 20.832 19.000 0.480 0.000 1.223 244 A HN 0.136 nan 8.150 nan 0.000 0.425 245 S N 1.994 117.657 115.700 -0.061 0.000 2.429 245 S HA 0.584 5.051 4.470 -0.005 0.000 0.302 245 S C -0.296 174.117 174.600 -0.313 0.000 1.115 245 S CA -0.196 57.904 58.200 -0.167 0.000 1.095 245 S CB 0.348 63.508 63.200 -0.066 0.000 0.987 245 S HN 0.536 nan 8.310 nan 0.000 0.474 246 I N 3.721 124.005 120.570 -0.477 0.000 2.354 246 I HA 0.328 4.495 4.170 -0.005 0.000 0.286 246 I C -1.179 174.559 176.117 -0.631 0.000 1.007 246 I CA -0.421 60.534 61.300 -0.574 0.000 1.167 246 I CB 0.788 38.524 38.000 -0.440 0.000 1.320 246 I HN 0.520 nan 8.210 nan 0.000 0.458 247 F N 5.710 125.434 119.950 -0.377 0.000 2.329 247 F HA 0.655 5.179 4.527 -0.005 0.000 0.362 247 F C 0.959 176.613 175.800 -0.243 0.000 1.113 247 F CA -0.142 57.710 58.000 -0.247 0.000 1.212 247 F CB 0.840 39.720 39.000 -0.199 0.000 1.509 247 F HN 0.658 nan 8.300 nan 0.000 0.546 248 G N 2.127 110.864 108.800 -0.104 0.000 2.295 248 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.155 248 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.155 248 G C -1.553 173.291 174.900 -0.092 0.000 1.307 248 G CA -1.006 44.044 45.100 -0.082 0.000 1.140 248 G HN 0.237 nan 8.290 nan 0.000 0.470 249 N N 1.251 119.916 118.700 -0.057 0.000 2.549 249 N HA 0.663 5.401 4.740 -0.005 0.000 0.281 249 N C -0.630 174.909 175.510 0.048 0.000 1.084 249 N CA 0.471 53.515 53.050 -0.010 0.000 0.862 249 N CB 1.623 40.120 38.487 0.016 0.000 1.333 249 N HN 1.297 nan 8.380 nan 0.000 0.523 250 A N 1.026 123.890 122.820 0.073 0.000 2.604 250 A HA 0.774 5.091 4.320 -0.005 0.000 0.295 250 A C -0.948 176.805 177.584 0.281 0.000 1.067 250 A CA -0.623 51.550 52.037 0.227 0.000 0.683 250 A CB 1.279 20.509 19.000 0.383 0.000 1.281 250 A HN 0.465 nan 8.150 nan 0.000 0.407 251 S N 0.131 116.037 115.700 0.343 0.000 2.569 251 S HA 0.800 5.268 4.470 -0.005 0.000 0.280 251 S C -0.170 174.569 174.600 0.232 0.000 1.111 251 S CA 0.050 58.426 58.200 0.293 0.000 0.887 251 S CB 1.420 64.705 63.200 0.142 0.000 1.095 251 S HN 2.033 nan 8.310 nan 0.000 0.476 252 S N 0.649 116.357 115.700 0.013 0.000 2.565 252 S HA 0.500 4.967 4.470 -0.005 0.000 0.274 252 S C 0.871 175.335 174.600 -0.227 0.000 1.309 252 S CA 0.114 58.054 58.200 -0.434 0.000 1.043 252 S CB 0.721 63.607 63.200 -0.523 0.000 0.939 252 S HN 1.202 nan 8.310 nan 0.000 0.504 253 T N -1.227 113.168 114.554 -0.265 0.000 2.958 253 T HA 0.346 4.694 4.350 -0.005 0.000 0.256 253 T C 0.410 175.015 174.700 -0.157 0.000 0.983 253 T CA -0.336 61.674 62.100 -0.149 0.000 0.924 253 T CB -0.332 68.479 68.868 -0.096 0.000 1.136 253 T HN 0.623 nan 8.240 nan 0.000 0.506 257 V N 1.084 120.977 119.914 -0.035 0.000 2.709 257 V HA 0.724 4.841 4.120 -0.005 0.000 0.308 257 V C -0.032 176.064 176.094 0.003 0.000 1.062 257 V CA -0.576 61.628 62.300 -0.160 0.000 0.901 257 V CB 1.612 33.079 31.823 -0.593 0.000 1.003 257 V HN 0.962 nan 8.190 nan 0.000 0.425 258 E N 0.853 121.113 120.200 0.099 0.000 2.331 258 E HA 0.716 5.063 4.350 -0.005 0.000 0.275 258 E C -1.249 175.417 176.600 0.111 0.000 0.895 258 E CA -0.461 55.999 56.400 0.100 0.000 0.753 258 E CB 1.966 31.719 29.700 0.089 0.000 1.216 258 E HN 1.065 nan 8.360 nan 0.000 0.434 259 C N 1.643 121.011 119.300 0.114 0.000 2.551 259 C HA 0.960 5.417 4.460 -0.005 0.000 0.332 259 C C -0.743 174.371 174.990 0.207 0.000 1.139 259 C CA 0.418 59.505 59.018 0.116 0.000 1.328 259 C CB -0.294 27.517 27.740 0.117 0.000 1.903 259 C HN 1.441 nan 8.230 nan 0.000 0.459 260 A N 4.070 126.959 122.820 0.116 0.000 2.393 260 A HA 0.764 5.081 4.320 -0.005 0.000 0.306 260 A C -0.289 177.143 177.584 -0.253 0.000 1.050 260 A CA -0.209 51.828 52.037 -0.001 0.000 0.724 260 A CB 1.551 20.553 19.000 0.004 0.000 1.248 260 A HN 1.249 nan 8.150 nan 0.000 0.424 261 S N 1.362 116.525 115.700 -0.894 0.000 2.549 261 S HA 0.340 4.807 4.470 -0.005 0.000 0.279 261 S C 0.628 174.899 174.600 -0.549 0.000 1.321 261 S CA -0.402 57.195 58.200 -1.005 0.000 1.054 261 S CB -0.094 62.239 63.200 -1.444 0.000 0.899 261 S HN 0.572 nan 8.310 nan 0.000 0.497 262 L N 3.051 123.990 121.223 -0.473 0.000 2.607 262 L HA 0.272 4.609 4.340 -0.005 0.000 0.228 262 L C 0.118 176.858 176.870 -0.216 0.000 1.123 262 L CA -0.157 54.520 54.840 -0.272 0.000 0.890 262 L CB -0.094 41.838 42.059 -0.211 0.000 1.103 262 L HN 0.527 nan 8.230 nan 0.000 0.468 263 D N -0.180 120.070 120.400 -0.249 0.000 2.329 263 D HA 0.089 4.726 4.640 -0.005 0.000 0.246 263 D C 1.452 177.718 176.300 -0.056 0.000 1.111 263 D CA 0.173 54.096 54.000 -0.129 0.000 0.941 263 D CB 1.521 42.269 40.800 -0.087 0.000 1.169 263 D HN 0.018 nan 8.370 nan 0.000 0.441 264 T N -2.557 111.984 114.554 -0.023 0.000 2.668 264 T HA -0.067 4.280 4.350 -0.005 0.000 0.262 264 T C 0.929 175.655 174.700 0.044 0.000 1.045 264 T CA 1.301 63.403 62.100 0.004 0.000 1.152 264 T CB -0.599 68.269 68.868 -0.000 0.000 0.864 264 T HN 0.503 nan 8.240 nan 0.000 0.419 265 D N 0.706 121.140 120.400 0.057 0.000 2.517 265 D HA 0.521 5.159 4.640 -0.005 0.000 0.301 265 D C -0.706 175.666 176.300 0.120 0.000 1.202 265 D CA -0.892 53.159 54.000 0.084 0.000 0.910 265 D CB -0.824 40.005 40.800 0.048 0.000 1.021 265 D HN 0.468 nan 8.370 nan 0.000 0.499 266 F N 2.708 122.687 119.950 0.048 0.000 2.502 266 F HA 0.372 4.896 4.527 -0.005 0.000 0.371 266 F C 0.976 176.863 175.800 0.146 0.000 1.083 266 F CA 0.077 58.136 58.000 0.099 0.000 1.174 266 F CB 1.222 40.298 39.000 0.126 0.000 1.096 266 F HN 0.197 nan 8.300 nan 0.000 0.545 267 T N 7.287 121.597 114.554 -0.406 0.000 2.772 267 T HA 0.508 4.855 4.350 -0.005 0.000 0.288 267 T C -2.774 171.664 174.700 -0.437 0.000 0.994 267 T CA -2.382 59.575 62.100 -0.238 0.000 0.951 267 T CB 1.189 70.005 68.868 -0.086 0.000 0.933 267 T HN 0.403 nan 8.240 nan 0.000 0.447 268 P HA 0.219 nan 4.420 nan 0.000 0.268 268 P C -1.022 176.172 177.300 -0.177 0.000 1.204 268 P CA -0.383 62.643 63.100 -0.124 0.000 0.768 268 P CB 0.298 32.096 31.700 0.163 0.000 0.842 269 F N 3.795 123.462 119.950 -0.472 0.000 2.415 269 F HA 0.515 5.039 4.527 -0.005 0.000 0.348 269 F C -1.016 174.407 175.800 -0.628 0.000 1.119 269 F CA -0.178 57.576 58.000 -0.410 0.000 1.069 269 F CB 0.788 39.543 39.000 -0.408 0.000 1.124 269 F HN 0.294 nan 8.300 nan 0.000 0.472 270 W N 5.036 125.944 121.300 -0.653 0.000 2.936 270 W HA 0.458 5.115 4.660 -0.005 0.000 0.338 270 W C -1.406 174.749 176.519 -0.606 0.000 1.121 270 W CA -0.774 56.287 57.345 -0.473 0.000 1.209 270 W CB 0.902 30.199 29.460 -0.271 0.000 1.420 270 W HN 0.269 nan 8.180 nan 0.000 0.516 271 Y N 1.574 121.894 120.300 0.034 0.000 2.326 271 Y HA 0.429 4.976 4.550 -0.005 0.000 0.333 271 Y C 0.732 176.644 175.900 0.019 0.000 1.240 271 Y CA -0.600 57.512 58.100 0.019 0.000 1.365 271 Y CB -0.005 38.548 38.460 0.156 0.000 1.289 271 Y HN 0.486 nan 8.280 nan 0.000 0.548 272 D N -0.218 120.302 120.400 0.200 0.000 2.649 272 D HA 0.504 5.141 4.640 -0.005 0.000 0.249 272 D C 0.897 177.278 176.300 0.134 0.000 1.112 272 D CA -0.141 53.927 54.000 0.113 0.000 0.850 272 D CB 1.176 42.000 40.800 0.039 0.000 1.399 272 D HN 0.632 nan 8.370 nan 0.000 0.503 273 K N 0.334 120.803 120.400 0.116 0.000 2.293 273 K HA -0.159 4.158 4.320 -0.005 0.000 0.204 273 K C 1.169 177.835 176.600 0.110 0.000 1.045 273 K CA 1.938 58.295 56.287 0.116 0.000 0.933 273 K CB -0.662 31.895 32.500 0.095 0.000 0.736 273 K HN 0.588 nan 8.250 nan 0.000 0.463 274 N N 0.060 118.811 118.700 0.084 0.000 2.235 274 N HA 0.075 4.812 4.740 -0.005 0.000 0.209 274 N C -0.761 174.783 175.510 0.057 0.000 1.122 274 N CA 0.095 53.183 53.050 0.064 0.000 0.845 274 N CB 0.949 39.460 38.487 0.041 0.000 1.004 274 N HN 0.232 nan 8.380 nan 0.000 0.499 275 S N 1.009 116.754 115.700 0.076 0.000 2.552 275 S HA 0.383 4.850 4.470 -0.005 0.000 0.314 275 S C 0.105 174.729 174.600 0.041 0.000 1.099 275 S CA -0.549 57.682 58.200 0.052 0.000 1.070 275 S CB 1.439 64.670 63.200 0.052 0.000 0.998 275 S HN 0.093 nan 8.310 nan 0.000 0.474 276 L N 3.875 125.081 121.223 -0.027 0.000 2.480 276 L HA 0.337 4.674 4.340 -0.005 0.000 0.243 276 L C 0.504 177.176 176.870 -0.331 0.000 1.315 276 L CA -0.067 54.669 54.840 -0.174 0.000 1.231 276 L CB -1.057 40.949 42.059 -0.087 0.000 1.444 276 L HN 0.694 nan 8.230 nan 0.000 0.409 277 K N 0.379 120.562 120.400 -0.361 0.000 2.427 277 K HA 0.797 5.114 4.320 -0.005 0.000 0.252 277 K C -0.082 176.357 176.600 -0.269 0.000 0.931 277 K CA -0.242 55.925 56.287 -0.200 0.000 0.793 277 K CB 2.101 34.662 32.500 0.102 0.000 1.211 277 K HN 0.404 nan 8.250 nan 0.000 0.426 278 G N 1.102 109.778 108.800 -0.207 0.000 2.470 278 G HA2 0.567 4.524 3.960 -0.005 0.000 0.320 278 G HA3 0.567 4.524 3.960 -0.005 0.000 0.320 278 G C -0.888 173.986 174.900 -0.043 0.000 1.245 278 G CA -0.523 44.525 45.100 -0.087 0.000 0.935 278 G HN 0.752 nan 8.290 nan 0.000 0.476 279 L N 2.164 123.345 121.223 -0.069 0.000 2.305 279 L HA 0.704 5.042 4.340 -0.005 0.000 0.281 279 L C 0.205 176.830 176.870 -0.409 0.000 1.085 279 L CA -0.312 54.264 54.840 -0.440 0.000 0.813 279 L CB 1.616 43.132 42.059 -0.904 0.000 1.157 279 L HN 0.483 nan 8.230 nan 0.000 0.436 280 S N 3.858 119.311 115.700 -0.411 0.000 2.571 280 S HA 0.513 4.980 4.470 -0.005 0.000 0.284 280 S C -0.911 173.493 174.600 -0.327 0.000 1.128 280 S CA -0.606 57.423 58.200 -0.285 0.000 0.970 280 S CB 0.669 63.787 63.200 -0.136 0.000 1.039 280 S HN 0.392 nan 8.310 nan 0.000 0.485 281 F N 5.177 125.139 119.950 0.019 0.000 2.464 281 F HA 0.429 4.953 4.527 -0.005 0.000 0.353 281 F C 0.953 176.783 175.800 0.050 0.000 1.191 281 F CA 0.119 58.154 58.000 0.058 0.000 1.147 281 F CB 0.170 39.223 39.000 0.088 0.000 1.294 281 F HN 0.657 nan 8.300 nan 0.000 0.583 282 Q N 0.000 119.886 119.800 0.143 0.000 2.315 282 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 282 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 282 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 282 Q HN 0.000 nan 8.270 nan 0.000 0.481