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 2e6g_1_L DATA FIRST_RESID 1 DATA SEQUENCE MRILVTNDDG IYSPGLWALA EAASQFGEVF VAAPDTXXXX XXXXXTIAHP DATA SEQUENCE VRAYPHPSPL HAPHFPAYRV RGTPADCVAL GLHLFGPVDL VLSGVNLGSN DATA SEQUENCE LGHEIWHSGT VAAAKQGYLF GLSAAAFSVP LNGEVPDFAG LRPWLLRTLE DATA SEQUENCE TLLRLERPFL VNVNLPLRPK GFLWTRQSVR AYEGVVIPGE DPMGRPFYWF DATA SEQUENCE APRPLKEAEE GTDRWAVAQG FVSATPLRLD LTDETRLQ 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 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.370 55.300 0.116 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 R N 1.711 122.310 120.500 0.166 0.000 2.460 2 R HA 0.876 5.216 4.340 0.001 0.000 0.303 2 R C -1.272 175.157 176.300 0.214 0.000 0.968 2 R CA -0.570 55.684 56.100 0.256 0.000 0.889 2 R CB 1.938 32.429 30.300 0.317 0.000 1.123 2 R HN 0.669 nan 8.270 nan 0.000 0.455 3 I N 3.390 124.091 120.570 0.218 0.000 2.466 3 I HA 0.243 4.413 4.170 0.001 0.000 0.289 3 I C -1.074 175.133 176.117 0.150 0.000 1.026 3 I CA -1.074 60.309 61.300 0.138 0.000 1.078 3 I CB 1.966 40.002 38.000 0.059 0.000 1.249 3 I HN 0.294 nan 8.210 nan 0.000 0.429 4 L N 8.227 129.535 121.223 0.141 0.000 2.275 4 L HA 0.587 4.928 4.340 0.001 0.000 0.288 4 L C -0.740 176.146 176.870 0.026 0.000 1.046 4 L CA -0.156 54.767 54.840 0.137 0.000 0.805 4 L CB 1.395 43.565 42.059 0.185 0.000 1.193 4 L HN 0.343 nan 8.230 nan 0.000 0.426 5 V N 4.940 124.821 119.914 -0.055 0.000 2.448 5 V HA 0.725 4.845 4.120 0.001 0.000 0.295 5 V C 0.125 176.120 176.094 -0.165 0.000 1.025 5 V CA -0.293 61.909 62.300 -0.163 0.000 0.859 5 V CB 1.453 33.082 31.823 -0.324 0.000 0.988 5 V HN 0.931 nan 8.190 nan 0.000 0.431 6 T N 3.523 117.992 114.554 -0.141 0.000 2.681 6 T HA 0.689 5.039 4.350 0.001 0.000 0.296 6 T C -1.335 173.284 174.700 -0.135 0.000 1.157 6 T CA -0.408 61.615 62.100 -0.128 0.000 1.025 6 T CB 1.975 70.822 68.868 -0.035 0.000 1.441 6 T HN 0.956 nan 8.240 nan 0.000 0.504 7 N N 0.039 118.675 118.700 -0.107 0.000 3.449 7 N HA 0.320 5.060 4.740 0.001 0.000 0.312 7 N C -1.155 174.333 175.510 -0.038 0.000 1.557 7 N CA -0.182 52.822 53.050 -0.077 0.000 0.864 7 N CB 0.309 38.721 38.487 -0.125 0.000 1.799 7 N HN 0.615 nan 8.380 nan 0.000 0.554 8 D N -2.371 118.019 120.400 -0.017 0.000 2.520 8 D HA 0.184 4.825 4.640 0.001 0.000 0.223 8 D C -0.495 175.812 176.300 0.012 0.000 1.186 8 D CA 0.063 54.066 54.000 0.004 0.000 0.821 8 D CB -0.027 40.785 40.800 0.020 0.000 1.072 8 D HN 0.407 nan 8.370 nan 0.000 0.518 9 D N 0.816 121.217 120.400 0.002 0.000 2.271 9 D HA 0.280 4.920 4.640 0.001 0.000 0.206 9 D C 1.251 177.569 176.300 0.030 0.000 0.967 9 D CA 1.477 55.492 54.000 0.025 0.000 0.867 9 D CB 1.007 41.825 40.800 0.030 0.000 0.960 9 D HN 0.459 nan 8.370 nan 0.000 0.509 10 G N 0.626 109.420 108.800 -0.011 0.000 2.357 10 G HA2 -0.159 3.801 3.960 0.001 0.000 0.643 10 G HA3 -0.159 3.801 3.960 0.001 0.000 0.643 10 G C 0.039 174.880 174.900 -0.097 0.000 1.358 10 G CA -0.459 44.633 45.100 -0.014 0.000 0.986 10 G HN 0.049 nan 8.290 nan 0.000 0.620 11 I N -0.197 120.255 120.570 -0.198 0.000 2.916 11 I HA 0.137 4.308 4.170 0.001 0.000 0.267 11 I C 1.622 177.587 176.117 -0.253 0.000 1.263 11 I CA 1.265 62.349 61.300 -0.360 0.000 1.471 11 I CB -0.257 37.371 38.000 -0.620 0.000 1.089 11 I HN 0.507 nan 8.210 nan 0.000 0.468 12 Y N -0.933 119.464 120.300 0.162 0.000 2.458 12 Y HA 0.332 4.883 4.550 0.000 0.000 0.254 12 Y C 1.640 177.667 175.900 0.212 0.000 1.120 12 Y CA -0.113 58.123 58.100 0.226 0.000 1.282 12 Y CB -0.604 37.948 38.460 0.153 0.000 1.109 12 Y HN 0.035 nan 8.280 nan 0.000 0.526 13 S N 3.824 119.661 115.700 0.228 0.000 2.525 13 S HA 0.012 4.482 4.470 0.001 0.000 0.285 13 S C -1.163 173.533 174.600 0.160 0.000 1.283 13 S CA -1.095 57.197 58.200 0.152 0.000 1.072 13 S CB 0.791 64.016 63.200 0.042 0.000 0.867 13 S HN 0.137 nan 8.310 nan 0.000 0.492 14 P HA 0.044 nan 4.420 nan 0.000 0.226 14 P C 1.459 178.624 177.300 -0.225 0.000 1.153 14 P CA 1.053 64.245 63.100 0.154 0.000 0.777 14 P CB -0.337 31.517 31.700 0.256 0.000 0.794 15 G N 0.746 109.407 108.800 -0.232 0.000 2.422 15 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 15 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 15 G C 1.467 176.075 174.900 -0.486 0.000 1.140 15 G CA 0.424 45.199 45.100 -0.541 0.000 0.775 15 G HN 0.253 nan 8.290 nan 0.000 0.545 16 L N -0.520 120.460 121.223 -0.406 0.000 2.017 16 L HA 0.092 4.432 4.340 0.001 0.000 0.208 16 L C 2.411 178.834 176.870 -0.746 0.000 1.073 16 L CA 1.539 56.020 54.840 -0.597 0.000 0.745 16 L CB -0.666 40.935 42.059 -0.764 0.000 0.894 16 L HN 0.387 nan 8.230 nan 0.000 0.432 17 W N -0.651 120.477 121.300 -0.287 0.000 2.611 17 W HA 0.084 4.744 4.660 0.000 0.000 0.251 17 W C 2.340 178.676 176.519 -0.306 0.000 1.265 17 W CA 0.677 57.854 57.345 -0.280 0.000 1.295 17 W CB -0.452 28.916 29.460 -0.152 0.000 1.129 17 W HN 0.285 nan 8.180 nan 0.000 0.630 18 A N -0.356 122.281 122.820 -0.306 0.000 2.021 18 A HA -0.022 4.298 4.320 0.001 0.000 0.216 18 A C 1.826 179.242 177.584 -0.282 0.000 1.163 18 A CA 0.824 52.671 52.037 -0.317 0.000 0.676 18 A CB -0.530 18.034 19.000 -0.727 0.000 0.818 18 A HN 0.238 nan 8.150 nan 0.000 0.453 19 L N -0.357 120.635 121.223 -0.385 0.000 2.131 19 L HA 0.117 4.457 4.340 0.001 0.000 0.206 19 L C 2.604 179.249 176.870 -0.376 0.000 1.087 19 L CA 1.791 56.391 54.840 -0.400 0.000 0.767 19 L CB -0.713 41.063 42.059 -0.470 0.000 0.917 19 L HN 0.315 nan 8.230 nan 0.000 0.441 20 A N -0.699 121.839 122.820 -0.471 0.000 1.851 20 A HA -0.245 4.075 4.320 0.001 0.000 0.216 20 A C 2.300 179.615 177.584 -0.448 0.000 1.195 20 A CA 1.851 53.491 52.037 -0.662 0.000 0.622 20 A CB -0.842 17.517 19.000 -1.068 0.000 0.831 20 A HN 0.500 nan 8.150 nan 0.000 0.444 21 E N 0.123 120.203 120.200 -0.200 0.000 2.049 21 E HA -0.210 4.140 4.350 0.001 0.000 0.198 21 E C 2.267 178.935 176.600 0.115 0.000 1.007 21 E CA 1.585 58.079 56.400 0.156 0.000 0.809 21 E CB -0.428 29.372 29.700 0.166 0.000 0.749 21 E HN 0.474 nan 8.360 nan 0.000 0.450 22 A N 0.864 123.701 122.820 0.028 0.000 1.972 22 A HA -0.040 4.281 4.320 0.001 0.000 0.219 22 A C 2.370 180.045 177.584 0.152 0.000 1.169 22 A CA 1.973 54.061 52.037 0.085 0.000 0.635 22 A CB -0.509 18.504 19.000 0.022 0.000 0.810 22 A HN 0.343 nan 8.150 nan 0.000 0.446 23 A N 0.413 123.245 122.820 0.020 0.000 1.930 23 A HA -0.051 4.269 4.320 0.001 0.000 0.217 23 A C 2.364 180.073 177.584 0.208 0.000 1.175 23 A CA 1.932 54.001 52.037 0.054 0.000 0.627 23 A CB -0.998 17.939 19.000 -0.105 0.000 0.815 23 A HN 1.085 nan 8.150 nan 0.000 0.443 24 S N -0.730 115.076 115.700 0.176 0.000 2.571 24 S HA -0.137 4.333 4.470 0.001 0.000 0.245 24 S C 1.265 175.945 174.600 0.133 0.000 0.976 24 S CA 1.208 59.531 58.200 0.206 0.000 0.954 24 S CB -0.292 63.126 63.200 0.364 0.000 0.756 24 S HN 0.529 nan 8.310 nan 0.000 0.535 25 Q N -0.486 119.416 119.800 0.170 0.000 2.360 25 Q HA 0.310 4.650 4.340 0.001 0.000 0.202 25 Q C -0.043 175.706 176.000 -0.418 0.000 0.915 25 Q CA 0.353 56.090 55.803 -0.111 0.000 0.943 25 Q CB -0.080 28.543 28.738 -0.192 0.000 1.064 25 Q HN 0.777 nan 8.270 nan 0.000 0.511 26 F N -1.450 118.514 119.950 0.023 0.000 2.871 26 F HA 0.467 4.995 4.527 0.001 0.000 0.344 26 F C 1.020 176.841 175.800 0.034 0.000 1.078 26 F CA -0.001 58.019 58.000 0.032 0.000 1.149 26 F CB 1.263 40.291 39.000 0.047 0.000 1.087 26 F HN -0.060 nan 8.300 nan 0.000 0.557 27 G N -0.198 108.707 108.800 0.175 0.000 2.342 27 G HA2 0.247 4.207 3.960 0.001 0.000 0.297 27 G HA3 0.247 4.207 3.960 0.001 0.000 0.297 27 G C -1.593 173.332 174.900 0.043 0.000 1.313 27 G CA -0.968 44.198 45.100 0.109 0.000 0.830 27 G HN -0.113 nan 8.290 nan 0.000 0.506 28 E N -0.605 119.604 120.200 0.015 0.000 2.344 28 E HA 0.414 4.765 4.350 0.001 0.000 0.270 28 E C -0.465 175.924 176.600 -0.352 0.000 1.021 28 E CA -0.098 56.206 56.400 -0.160 0.000 0.887 28 E CB 1.769 31.433 29.700 -0.060 0.000 0.997 28 E HN 0.225 nan 8.360 nan 0.000 0.429 29 V N 5.087 124.701 119.914 -0.500 0.000 2.513 29 V HA 0.404 4.524 4.120 0.001 0.000 0.299 29 V C -0.810 174.776 176.094 -0.847 0.000 1.035 29 V CA -0.486 61.549 62.300 -0.440 0.000 0.889 29 V CB 0.760 32.510 31.823 -0.122 0.000 0.988 29 V HN 0.473 nan 8.190 nan 0.000 0.440 30 F N 3.205 123.028 119.950 -0.211 0.000 2.551 30 F HA 0.727 5.254 4.527 0.000 0.000 0.316 30 F C -0.162 175.448 175.800 -0.317 0.000 1.089 30 F CA -0.967 56.733 58.000 -0.501 0.000 0.915 30 F CB 2.078 40.371 39.000 -1.178 0.000 1.186 30 F HN 0.127 nan 8.300 nan 0.000 0.456 31 V N 2.066 121.944 119.914 -0.060 0.000 2.540 31 V HA 0.862 4.983 4.120 0.001 0.000 0.302 31 V C -0.687 175.549 176.094 0.237 0.000 1.035 31 V CA -0.851 61.442 62.300 -0.011 0.000 0.873 31 V CB 1.581 33.276 31.823 -0.213 0.000 0.992 31 V HN 0.911 nan 8.190 nan 0.000 0.428 32 A N 3.795 126.715 122.820 0.167 0.000 2.499 32 A HA 0.933 5.254 4.320 0.001 0.000 0.280 32 A C -0.407 177.198 177.584 0.035 0.000 1.135 32 A CA 0.005 52.159 52.037 0.195 0.000 0.744 32 A CB 1.232 20.376 19.000 0.239 0.000 1.213 32 A HN 1.411 nan 8.150 nan 0.000 0.434 33 A N 3.524 126.334 122.820 -0.017 0.000 2.469 33 A HA 0.989 5.309 4.320 0.001 0.000 0.299 33 A C -3.175 174.387 177.584 -0.036 0.000 1.098 33 A CA -1.907 50.085 52.037 -0.076 0.000 0.737 33 A CB 1.244 20.123 19.000 -0.201 0.000 1.312 33 A HN 0.463 nan 8.150 nan 0.000 0.414 34 P HA 0.110 nan 4.420 nan 0.000 0.271 34 P C -0.243 177.057 177.300 0.000 0.000 1.233 34 P CA 0.021 63.129 63.100 0.013 0.000 0.789 34 P CB 0.536 32.250 31.700 0.023 0.000 0.951 35 D N -1.398 119.032 120.400 0.049 0.000 2.349 35 D HA 0.001 4.641 4.640 0.001 0.000 0.224 35 D C -0.038 176.325 176.300 0.105 0.000 1.029 35 D CA 0.605 54.644 54.000 0.064 0.000 0.879 35 D CB -0.305 40.577 40.800 0.137 0.000 0.906 35 D HN 0.304 nan 8.370 nan 0.000 0.528 47 I N -0.300 120.306 120.570 0.060 0.000 2.924 47 I HA 0.874 5.044 4.170 0.001 0.000 0.316 47 I C 0.716 176.937 176.117 0.173 0.000 1.014 47 I CA -1.753 59.598 61.300 0.085 0.000 1.106 47 I CB 1.032 39.062 38.000 0.050 0.000 1.311 47 I HN 0.966 nan 8.210 nan 0.000 0.502 48 A N 3.286 126.172 122.820 0.110 0.000 2.573 48 A HA 0.149 4.469 4.320 0.001 0.000 0.250 48 A C -0.060 177.602 177.584 0.130 0.000 1.049 48 A CA 0.443 52.527 52.037 0.077 0.000 0.767 48 A CB -0.918 18.085 19.000 0.006 0.000 0.965 48 A HN 0.920 nan 8.150 nan 0.000 0.514 49 H N 2.161 121.220 119.070 -0.019 0.000 2.768 49 H HA 0.726 5.282 4.556 0.001 0.000 0.371 49 H C -2.912 172.399 175.328 -0.028 0.000 1.151 49 H CA -2.347 53.691 56.048 -0.016 0.000 1.165 49 H CB 0.626 30.384 29.762 -0.007 0.000 1.722 49 H HN 0.520 nan 8.280 nan 0.000 0.543 50 P HA 0.321 nan 4.420 nan 0.000 0.278 50 P C -0.735 176.536 177.300 -0.048 0.000 1.238 50 P CA -0.553 62.511 63.100 -0.060 0.000 0.794 50 P CB 1.600 33.293 31.700 -0.011 0.000 0.955 51 V N 3.498 123.351 119.914 -0.102 0.000 2.668 51 V HA 0.358 4.478 4.120 0.001 0.000 0.304 51 V C 0.024 176.047 176.094 -0.118 0.000 1.071 51 V CA -0.873 61.379 62.300 -0.080 0.000 0.894 51 V CB 2.073 33.827 31.823 -0.116 0.000 1.008 51 V HN 0.614 nan 8.190 nan 0.000 0.425 52 R N 3.194 123.626 120.500 -0.114 0.000 2.540 52 R HA 0.935 5.275 4.340 0.001 0.000 0.287 52 R C -0.498 175.574 176.300 -0.380 0.000 0.980 52 R CA -0.672 55.274 56.100 -0.257 0.000 0.966 52 R CB 1.861 32.029 30.300 -0.221 0.000 1.106 52 R HN 0.790 nan 8.270 nan 0.000 0.480 53 A N 2.313 124.804 122.820 -0.548 0.000 2.422 53 A HA 0.698 5.019 4.320 0.001 0.000 0.302 53 A C -1.710 175.625 177.584 -0.416 0.000 1.041 53 A CA -0.788 51.032 52.037 -0.363 0.000 0.708 53 A CB 1.274 20.151 19.000 -0.205 0.000 1.257 53 A HN 0.646 nan 8.150 nan 0.000 0.414 54 Y N 1.024 121.501 120.300 0.295 0.000 2.425 54 Y HA 0.531 5.081 4.550 0.000 0.000 0.344 54 Y C -2.487 173.560 175.900 0.245 0.000 0.969 54 Y CA -2.568 55.688 58.100 0.260 0.000 1.052 54 Y CB 1.640 40.199 38.460 0.165 0.000 1.215 54 Y HN 0.454 nan 8.280 nan 0.000 0.451 55 P HA 0.007 nan 4.420 nan 0.000 0.267 55 P C -0.727 176.627 177.300 0.090 0.000 1.200 55 P CA 0.554 63.574 63.100 -0.134 0.000 0.772 55 P CB 0.455 32.076 31.700 -0.132 0.000 0.855 56 H N 2.601 121.656 119.070 -0.025 0.000 2.806 56 H HA 0.377 4.933 4.556 0.000 0.000 0.367 56 H C -2.748 172.603 175.328 0.039 0.000 1.136 56 H CA -2.168 53.910 56.048 0.051 0.000 1.178 56 H CB 2.331 32.156 29.762 0.105 0.000 1.718 56 H HN 0.257 nan 8.280 nan 0.000 0.540 57 P HA 0.117 nan 4.420 nan 0.000 0.290 57 P C -0.381 176.928 177.300 0.014 0.000 1.276 57 P CA -0.485 62.614 63.100 -0.001 0.000 0.808 57 P CB 1.388 33.029 31.700 -0.099 0.000 0.966 58 S N 3.875 119.533 115.700 -0.071 0.000 2.593 58 S HA 0.295 4.765 4.470 0.001 0.000 0.269 58 S C -1.986 172.373 174.600 -0.402 0.000 1.334 58 S CA -1.169 56.812 58.200 -0.365 0.000 1.015 58 S CB -0.860 62.273 63.200 -0.112 0.000 0.912 58 S HN 0.410 nan 8.310 nan 0.000 0.541 59 P HA 0.058 nan 4.420 nan 0.000 0.262 59 P C 0.967 178.112 177.300 -0.257 0.000 1.199 59 P CA -0.114 62.735 63.100 -0.420 0.000 0.763 59 P CB 0.331 31.747 31.700 -0.473 0.000 0.790 60 L N 3.167 124.221 121.223 -0.282 0.000 1.976 60 L HA -0.225 4.116 4.340 0.001 0.000 0.223 60 L C 1.665 178.413 176.870 -0.204 0.000 1.081 60 L CA 1.648 56.317 54.840 -0.285 0.000 0.784 60 L CB -1.216 40.581 42.059 -0.435 0.000 0.896 60 L HN 0.527 nan 8.230 nan 0.000 0.438 61 H N 0.224 119.275 119.070 -0.032 0.000 3.663 61 H HA 0.499 5.056 4.556 0.000 0.000 0.250 61 H C 0.235 175.559 175.328 -0.007 0.000 1.363 61 H CA 0.546 56.584 56.048 -0.016 0.000 1.259 61 H CB -0.776 28.982 29.762 -0.008 0.000 1.435 61 H HN 0.366 nan 8.280 nan 0.000 0.692 62 A N 0.635 123.483 122.820 0.047 0.000 2.534 62 A HA 0.633 4.953 4.320 0.001 0.000 0.300 62 A C -2.470 175.104 177.584 -0.016 0.000 1.223 62 A CA -1.384 50.679 52.037 0.043 0.000 0.666 62 A CB 0.510 19.552 19.000 0.070 0.000 1.316 62 A HN 0.126 nan 8.150 nan 0.000 0.468 63 P HA 0.451 nan 4.420 nan 0.000 0.275 63 P C -1.018 176.069 177.300 -0.355 0.000 1.266 63 P CA 0.040 63.002 63.100 -0.229 0.000 0.793 63 P CB 0.219 31.706 31.700 -0.354 0.000 1.074 64 H N -0.374 118.403 119.070 -0.487 0.000 2.489 64 H HA 0.529 5.085 4.556 0.001 0.000 0.322 64 H C -1.327 173.642 175.328 -0.599 0.000 1.091 64 H CA -0.258 55.555 56.048 -0.391 0.000 1.291 64 H CB -0.036 29.596 29.762 -0.216 0.000 1.436 64 H HN 0.134 nan 8.280 nan 0.000 0.480 65 F N 5.621 125.099 119.950 -0.787 0.000 2.518 65 F HA 0.352 4.880 4.527 0.001 0.000 0.323 65 F C -2.183 173.311 175.800 -0.510 0.000 1.129 65 F CA -2.472 55.235 58.000 -0.489 0.000 0.920 65 F CB 1.876 40.812 39.000 -0.106 0.000 1.160 65 F HN 0.538 nan 8.300 nan 0.000 0.440 66 P HA 0.288 nan 4.420 nan 0.000 0.267 66 P C -1.063 176.327 177.300 0.150 0.000 1.209 66 P CA 0.104 63.271 63.100 0.112 0.000 0.763 66 P CB 0.806 32.666 31.700 0.267 0.000 0.816 67 A N 3.467 126.391 122.820 0.174 0.000 2.515 67 A HA 0.744 5.064 4.320 0.001 0.000 0.298 67 A C -1.837 175.837 177.584 0.150 0.000 1.059 67 A CA -0.440 51.756 52.037 0.264 0.000 0.698 67 A CB 1.161 20.389 19.000 0.381 0.000 1.289 67 A HN 0.397 nan 8.150 nan 0.000 0.404 68 Y N 0.695 121.191 120.300 0.326 0.000 2.442 68 Y HA 0.578 5.128 4.550 0.000 0.000 0.344 68 Y C 0.552 176.546 175.900 0.156 0.000 0.976 68 Y CA -0.559 57.690 58.100 0.249 0.000 1.040 68 Y CB 2.058 40.628 38.460 0.185 0.000 1.228 68 Y HN 0.811 nan 8.280 nan 0.000 0.451 69 R N 1.819 122.511 120.500 0.319 0.000 2.346 69 R HA 0.803 5.143 4.340 0.001 0.000 0.311 69 R C -1.871 174.551 176.300 0.202 0.000 0.983 69 R CA -0.723 55.488 56.100 0.185 0.000 0.880 69 R CB 1.192 31.604 30.300 0.187 0.000 1.100 69 R HN 0.398 nan 8.270 nan 0.000 0.453 70 V N 4.092 124.078 119.914 0.120 0.000 2.417 70 V HA 0.347 4.467 4.120 0.001 0.000 0.291 70 V C 0.561 176.708 176.094 0.089 0.000 1.024 70 V CA -0.957 61.390 62.300 0.079 0.000 0.861 70 V CB 1.517 33.365 31.823 0.042 0.000 0.985 70 V HN 0.776 nan 8.190 nan 0.000 0.436 71 R N 3.630 124.186 120.500 0.092 0.000 4.164 71 R HA 0.501 4.841 4.340 0.001 0.000 0.195 71 R C 0.543 176.891 176.300 0.080 0.000 1.712 71 R CA 0.098 56.266 56.100 0.113 0.000 1.457 71 R CB 0.221 30.616 30.300 0.158 0.000 1.387 71 R HN 0.934 nan 8.270 nan 0.000 0.785 72 G N -0.369 108.475 108.800 0.073 0.000 2.570 72 G HA2 0.127 4.087 3.960 0.001 0.000 0.310 72 G HA3 0.127 4.087 3.960 0.001 0.000 0.310 72 G C -0.475 174.465 174.900 0.066 0.000 1.266 72 G CA -0.541 44.606 45.100 0.078 0.000 0.825 72 G HN 0.187 nan 8.290 nan 0.000 0.483 73 T N -1.448 113.149 114.554 0.071 0.000 2.788 73 T HA 0.526 4.876 4.350 0.001 0.000 0.280 73 T C -1.691 173.040 174.700 0.051 0.000 0.984 73 T CA -0.932 61.200 62.100 0.054 0.000 0.972 73 T CB 1.924 70.820 68.868 0.048 0.000 1.039 73 T HN 0.106 nan 8.240 nan 0.000 0.530 74 P HA 0.094 nan 4.420 nan 0.000 0.217 74 P C 1.649 178.977 177.300 0.047 0.000 1.151 74 P CA 1.235 64.355 63.100 0.034 0.000 0.828 74 P CB -0.320 31.394 31.700 0.023 0.000 0.788 75 A N 0.192 123.041 122.820 0.049 0.000 1.908 75 A HA -0.236 4.085 4.320 0.001 0.000 0.218 75 A C 1.966 179.614 177.584 0.106 0.000 1.181 75 A CA 2.102 54.175 52.037 0.059 0.000 0.627 75 A CB -1.469 17.558 19.000 0.045 0.000 0.818 75 A HN 0.095 nan 8.150 nan 0.000 0.445 76 D N -0.426 120.040 120.400 0.110 0.000 2.144 76 D HA -0.130 4.510 4.640 0.001 0.000 0.199 76 D C 2.013 178.348 176.300 0.058 0.000 0.984 76 D CA 1.372 55.434 54.000 0.102 0.000 0.834 76 D CB -0.683 40.184 40.800 0.111 0.000 0.955 76 D HN 0.454 nan 8.370 nan 0.000 0.465 77 C N 0.294 119.628 119.300 0.057 0.000 2.413 77 C HA -0.083 4.377 4.460 0.001 0.000 0.276 77 C C 2.944 177.976 174.990 0.069 0.000 1.248 77 C CA 0.240 59.286 59.018 0.047 0.000 1.742 77 C CB -0.786 26.980 27.740 0.044 0.000 2.017 77 C HN 0.178 nan 8.230 nan 0.000 0.481 78 V N 1.169 121.144 119.914 0.101 0.000 2.427 78 V HA -0.169 3.952 4.120 0.001 0.000 0.248 78 V C 2.659 178.859 176.094 0.178 0.000 1.051 78 V CA 2.100 64.489 62.300 0.149 0.000 1.048 78 V CB -1.212 30.711 31.823 0.166 0.000 0.666 78 V HN 0.597 nan 8.190 nan 0.000 0.456 79 A N 0.015 122.947 122.820 0.186 0.000 1.858 79 A HA -0.148 4.173 4.320 0.001 0.000 0.216 79 A C 2.048 179.606 177.584 -0.044 0.000 1.190 79 A CA 1.743 53.833 52.037 0.088 0.000 0.617 79 A CB -0.594 18.458 19.000 0.087 0.000 0.827 79 A HN 0.422 nan 8.150 nan 0.000 0.443 80 L N 0.066 121.251 121.223 -0.062 0.000 2.201 80 L HA -0.027 4.314 4.340 0.001 0.000 0.212 80 L C 2.622 179.372 176.870 -0.199 0.000 1.105 80 L CA 1.557 56.311 54.840 -0.144 0.000 0.775 80 L CB -1.023 40.929 42.059 -0.177 0.000 0.913 80 L HN 0.422 nan 8.230 nan 0.000 0.440 81 G N -0.807 107.945 108.800 -0.080 0.000 2.394 81 G HA2 -0.149 3.811 3.960 0.001 0.000 0.214 81 G HA3 -0.149 3.811 3.960 0.001 0.000 0.214 81 G C 1.573 176.451 174.900 -0.038 0.000 1.176 81 G CA 0.370 45.466 45.100 -0.008 0.000 0.786 81 G HN 0.320 nan 8.290 nan 0.000 0.533 82 L N -0.186 121.027 121.223 -0.017 0.000 2.191 82 L HA -0.068 4.272 4.340 0.001 0.000 0.212 82 L C 2.576 179.375 176.870 -0.118 0.000 1.103 82 L CA 1.111 55.920 54.840 -0.051 0.000 0.769 82 L CB -0.538 41.470 42.059 -0.086 0.000 0.908 82 L HN 0.368 nan 8.230 nan 0.000 0.438 83 H N 0.539 119.460 119.070 -0.248 0.000 2.403 83 H HA -0.021 4.535 4.556 0.001 0.000 0.298 83 H C 2.203 177.325 175.328 -0.342 0.000 1.059 83 H CA 1.053 56.937 56.048 -0.273 0.000 1.363 83 H CB 0.441 30.039 29.762 -0.273 0.000 1.410 83 H HN 0.299 nan 8.280 nan 0.000 0.528 84 L N -0.432 120.429 121.223 -0.604 0.000 2.209 84 L HA -0.013 4.328 4.340 0.001 0.000 0.207 84 L C 1.037 177.450 176.870 -0.761 0.000 1.094 84 L CA 0.686 55.007 54.840 -0.865 0.000 0.790 84 L CB 0.001 41.286 42.059 -1.290 0.000 0.932 84 L HN 0.178 nan 8.230 nan 0.000 0.447 85 F N -0.728 119.051 119.950 -0.285 0.000 2.724 85 F HA 0.336 4.863 4.527 0.000 0.000 0.310 85 F C 1.413 176.988 175.800 -0.375 0.000 1.107 85 F CA -0.754 56.971 58.000 -0.459 0.000 1.218 85 F CB -0.028 38.553 39.000 -0.697 0.000 1.042 85 F HN -0.121 nan 8.300 nan 0.000 0.540 86 G N 2.566 111.286 108.800 -0.134 0.000 2.554 86 G HA2 0.329 4.289 3.960 0.001 0.000 0.238 86 G HA3 0.329 4.289 3.960 0.001 0.000 0.238 86 G C -2.132 172.712 174.900 -0.093 0.000 1.259 86 G CA -0.705 44.337 45.100 -0.097 0.000 0.843 86 G HN -0.047 nan 8.290 nan 0.000 0.582 87 P HA 0.401 nan 4.420 nan 0.000 0.278 87 P C -0.833 176.471 177.300 0.006 0.000 1.238 87 P CA -0.382 62.701 63.100 -0.028 0.000 0.794 87 P CB 1.796 33.486 31.700 -0.017 0.000 0.955 88 V N 2.315 122.243 119.914 0.023 0.000 2.680 88 V HA 0.198 4.318 4.120 0.001 0.000 0.309 88 V C 0.657 176.779 176.094 0.047 0.000 1.052 88 V CA -0.282 62.058 62.300 0.067 0.000 0.908 88 V CB 1.945 33.823 31.823 0.091 0.000 1.001 88 V HN 0.564 nan 8.190 nan 0.000 0.431 89 D N 2.096 122.531 120.400 0.059 0.000 2.379 89 D HA 0.188 4.828 4.640 0.001 0.000 0.218 89 D C 0.032 176.328 176.300 -0.007 0.000 1.006 89 D CA 0.529 54.544 54.000 0.025 0.000 0.893 89 D CB 1.308 42.135 40.800 0.046 0.000 1.019 89 D HN 0.278 nan 8.370 nan 0.000 0.503 90 L N 0.865 122.105 121.223 0.027 0.000 2.422 90 L HA 0.434 4.774 4.340 0.001 0.000 0.264 90 L C -1.562 175.336 176.870 0.047 0.000 0.984 90 L CA -0.814 54.030 54.840 0.007 0.000 0.819 90 L CB 2.606 44.691 42.059 0.044 0.000 1.330 90 L HN -0.339 nan 8.230 nan 0.000 0.410 91 V N 5.739 125.677 119.914 0.039 0.000 2.448 91 V HA 0.555 4.676 4.120 0.001 0.000 0.295 91 V C -0.485 175.669 176.094 0.100 0.000 1.025 91 V CA -0.442 61.900 62.300 0.070 0.000 0.859 91 V CB 1.621 33.486 31.823 0.070 0.000 0.988 91 V HN 0.612 nan 8.190 nan 0.000 0.431 92 L N 3.762 125.031 121.223 0.076 0.000 2.376 92 L HA 0.590 4.930 4.340 0.001 0.000 0.275 92 L C -0.166 176.732 176.870 0.048 0.000 0.987 92 L CA -0.246 54.660 54.840 0.111 0.000 0.828 92 L CB 2.064 44.114 42.059 -0.016 0.000 1.249 92 L HN 0.589 nan 8.230 nan 0.000 0.409 93 S N 1.663 117.443 115.700 0.134 0.000 2.449 93 S HA 0.928 5.398 4.470 0.001 0.000 0.310 93 S C 0.034 174.700 174.600 0.111 0.000 1.096 93 S CA 0.341 58.584 58.200 0.073 0.000 1.095 93 S CB 1.304 64.549 63.200 0.075 0.000 1.007 93 S HN 0.994 nan 8.310 nan 0.000 0.474 94 G N 2.245 111.044 108.800 -0.002 0.000 2.293 94 G HA2 -0.001 3.959 3.960 0.001 0.000 0.282 94 G HA3 -0.001 3.959 3.960 0.001 0.000 0.282 94 G C -1.330 173.486 174.900 -0.141 0.000 1.299 94 G CA -0.444 44.660 45.100 0.006 0.000 1.018 94 G HN 0.923 nan 8.290 nan 0.000 0.478 95 V N 1.567 121.396 119.914 -0.142 0.000 2.439 95 V HA 0.325 4.445 4.120 0.001 0.000 0.271 95 V C 0.942 177.083 176.094 0.080 0.000 1.040 95 V CA -0.017 62.307 62.300 0.041 0.000 1.002 95 V CB 0.741 32.639 31.823 0.125 0.000 1.000 95 V HN 0.795 nan 8.190 nan 0.000 0.477 96 N N 4.980 123.743 118.700 0.104 0.000 2.454 96 N HA 0.053 4.794 4.740 0.001 0.000 0.254 96 N C -0.414 175.168 175.510 0.120 0.000 1.228 96 N CA -0.152 52.951 53.050 0.088 0.000 0.900 96 N CB 0.465 38.996 38.487 0.074 0.000 1.089 96 N HN 0.580 nan 8.380 nan 0.000 0.449 97 L N 3.538 124.826 121.223 0.109 0.000 2.334 97 L HA 0.437 4.777 4.340 0.001 0.000 0.286 97 L C 0.855 177.770 176.870 0.074 0.000 1.108 97 L CA -0.006 54.902 54.840 0.113 0.000 0.875 97 L CB -0.971 41.156 42.059 0.113 0.000 1.246 97 L HN 0.886 nan 8.230 nan 0.000 0.439 98 G N 1.826 110.664 108.800 0.062 0.000 2.375 98 G HA2 -0.038 3.922 3.960 0.001 0.000 0.663 98 G HA3 -0.038 3.922 3.960 0.001 0.000 0.663 98 G C -0.530 174.391 174.900 0.034 0.000 1.391 98 G CA -0.341 44.783 45.100 0.040 0.000 0.949 98 G HN 0.599 nan 8.290 nan 0.000 0.646 99 S N 0.061 115.771 115.700 0.017 0.000 2.669 99 S HA 0.768 5.239 4.470 0.001 0.000 0.270 99 S C 0.068 174.666 174.600 -0.004 0.000 1.225 99 S CA -0.628 57.575 58.200 0.005 0.000 0.991 99 S CB 1.797 64.992 63.200 -0.008 0.000 0.987 99 S HN 0.778 nan 8.310 nan 0.000 0.552 100 N N 0.916 119.605 118.700 -0.018 0.000 2.716 100 N HA 0.361 5.101 4.740 0.001 0.000 0.245 100 N C -1.690 173.790 175.510 -0.049 0.000 1.495 100 N CA -0.100 52.930 53.050 -0.033 0.000 0.759 100 N CB 0.750 39.226 38.487 -0.019 0.000 1.261 100 N HN 0.535 nan 8.380 nan 0.000 0.515 101 L N -0.471 120.717 121.223 -0.059 0.000 2.333 101 L HA 0.689 5.029 4.340 0.001 0.000 0.269 101 L C 1.490 178.332 176.870 -0.048 0.000 1.010 101 L CA -0.387 54.429 54.840 -0.040 0.000 0.818 101 L CB 1.620 43.671 42.059 -0.014 0.000 1.306 101 L HN 0.435 nan 8.230 nan 0.000 0.430 102 G N 0.948 109.758 108.800 0.017 0.000 2.672 102 G HA2 -0.404 3.556 3.960 0.001 0.000 0.324 102 G HA3 -0.404 3.556 3.960 0.001 0.000 0.324 102 G C 1.036 175.992 174.900 0.095 0.000 1.286 102 G CA 0.839 45.993 45.100 0.090 0.000 1.004 102 G HN 1.029 nan 8.290 nan 0.000 0.548 103 H N 1.288 120.466 119.070 0.181 0.000 2.426 103 H HA -0.034 4.523 4.556 0.000 0.000 0.298 103 H C 2.203 177.658 175.328 0.212 0.000 1.107 103 H CA 2.016 58.188 56.048 0.207 0.000 1.298 103 H CB -0.676 29.139 29.762 0.090 0.000 1.377 103 H HN 0.780 nan 8.280 nan 0.000 0.519 104 E N 0.832 120.637 120.200 -0.658 0.000 2.219 104 E HA -0.120 4.230 4.350 0.001 0.000 0.198 104 E C 2.403 178.977 176.600 -0.044 0.000 0.998 104 E CA 1.077 57.282 56.400 -0.325 0.000 0.818 104 E CB -0.099 29.421 29.700 -0.300 0.000 0.741 104 E HN 0.561 nan 8.360 nan 0.000 0.477 105 I N -0.269 120.294 120.570 -0.013 0.000 2.264 105 I HA -0.256 3.914 4.170 0.001 0.000 0.248 105 I C 1.784 177.883 176.117 -0.031 0.000 1.111 105 I CA 1.114 62.396 61.300 -0.030 0.000 1.382 105 I CB -0.341 37.610 38.000 -0.081 0.000 1.060 105 I HN 0.247 nan 8.210 nan 0.000 0.418 106 W N 0.416 121.588 121.300 -0.214 0.000 2.359 106 W HA -0.199 4.462 4.660 0.001 0.000 0.275 106 W C 1.474 177.648 176.519 -0.576 0.000 1.217 106 W CA 1.257 58.357 57.345 -0.409 0.000 1.196 106 W CB -0.421 28.694 29.460 -0.576 0.000 1.129 106 W HN 0.294 nan 8.180 nan 0.000 0.566 107 H N -2.833 116.359 119.070 0.204 0.000 2.665 107 H HA 0.222 4.779 4.556 0.001 0.000 0.248 107 H C 0.025 175.392 175.328 0.064 0.000 1.175 107 H CA -0.312 55.809 56.048 0.122 0.000 0.952 107 H CB 0.408 30.235 29.762 0.108 0.000 1.883 107 H HN -0.261 nan 8.280 nan 0.000 0.623 108 S N 0.245 116.006 115.700 0.102 0.000 2.489 108 S HA 0.241 4.712 4.470 0.001 0.000 0.277 108 S C 1.639 176.269 174.600 0.051 0.000 1.230 108 S CA -0.145 58.093 58.200 0.063 0.000 1.053 108 S CB 0.930 64.144 63.200 0.023 0.000 0.955 108 S HN 0.585 nan 8.310 nan 0.000 0.488 109 G N 3.446 112.277 108.800 0.052 0.000 2.448 109 G HA2 -0.104 3.857 3.960 0.001 0.000 0.218 109 G HA3 -0.104 3.857 3.960 0.001 0.000 0.218 109 G C 1.223 176.140 174.900 0.029 0.000 1.135 109 G CA 1.062 46.186 45.100 0.041 0.000 0.784 109 G HN 0.721 nan 8.290 nan 0.000 0.543 110 T N 1.009 115.581 114.554 0.030 0.000 2.701 110 T HA -0.110 4.241 4.350 0.001 0.000 0.263 110 T C 2.521 177.236 174.700 0.026 0.000 1.040 110 T CA 1.241 63.360 62.100 0.032 0.000 1.147 110 T CB -0.324 68.570 68.868 0.042 0.000 0.865 110 T HN 0.046 nan 8.240 nan 0.000 0.426 111 V N 1.736 121.656 119.914 0.010 0.000 2.490 111 V HA -0.136 3.984 4.120 0.001 0.000 0.250 111 V C 2.858 178.939 176.094 -0.021 0.000 1.061 111 V CA 1.513 63.804 62.300 -0.015 0.000 1.064 111 V CB -1.176 30.620 31.823 -0.045 0.000 0.670 111 V HN 0.535 nan 8.190 nan 0.000 0.461 112 A N 0.012 122.826 122.820 -0.011 0.000 1.930 112 A HA -0.069 4.252 4.320 0.001 0.000 0.217 112 A C 2.419 179.993 177.584 -0.018 0.000 1.175 112 A CA 1.888 53.915 52.037 -0.017 0.000 0.627 112 A CB -0.644 18.358 19.000 0.003 0.000 0.815 112 A HN 0.552 nan 8.150 nan 0.000 0.443 113 A N -0.200 122.621 122.820 0.002 0.000 1.930 113 A HA 0.215 4.535 4.320 0.001 0.000 0.217 113 A C 2.464 180.054 177.584 0.011 0.000 1.175 113 A CA 1.889 53.931 52.037 0.008 0.000 0.627 113 A CB -0.873 18.139 19.000 0.022 0.000 0.815 113 A HN 0.975 nan 8.150 nan 0.000 0.443 114 A N -0.114 122.719 122.820 0.023 0.000 1.898 114 A HA -0.129 4.191 4.320 0.001 0.000 0.216 114 A C 2.110 179.709 177.584 0.026 0.000 1.181 114 A CA 1.896 53.959 52.037 0.043 0.000 0.620 114 A CB -0.443 18.593 19.000 0.062 0.000 0.819 114 A HN 0.540 nan 8.150 nan 0.000 0.442 115 K N -0.778 119.614 120.400 -0.013 0.000 2.103 115 K HA -0.262 4.059 4.320 0.001 0.000 0.207 115 K C 2.238 178.800 176.600 -0.063 0.000 1.048 115 K CA 1.807 58.073 56.287 -0.035 0.000 0.930 115 K CB -0.128 32.325 32.500 -0.080 0.000 0.716 115 K HN 0.408 nan 8.250 nan 0.000 0.444 116 Q N 0.172 119.904 119.800 -0.113 0.000 2.084 116 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 116 Q C 1.840 177.638 176.000 -0.336 0.000 0.978 116 Q CA 2.149 57.786 55.803 -0.278 0.000 0.844 116 Q CB -0.744 27.874 28.738 -0.200 0.000 0.898 116 Q HN 0.437 nan 8.270 nan 0.000 0.426 117 G N -0.778 107.970 108.800 -0.086 0.000 2.459 117 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 117 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 117 G C 1.325 176.220 174.900 -0.007 0.000 1.183 117 G CA 0.928 46.037 45.100 0.015 0.000 0.776 117 G HN 0.501 nan 8.290 nan 0.000 0.552 118 Y N 1.113 121.355 120.300 -0.097 0.000 2.165 118 Y HA -0.084 4.466 4.550 0.001 0.000 0.286 118 Y C 2.594 178.442 175.900 -0.086 0.000 1.155 118 Y CA 1.475 59.523 58.100 -0.088 0.000 1.164 118 Y CB -0.159 38.249 38.460 -0.085 0.000 0.978 118 Y HN 0.102 nan 8.280 nan 0.000 0.513 119 L N -1.106 120.114 121.223 -0.004 0.000 2.456 119 L HA -0.172 4.168 4.340 0.001 0.000 0.224 119 L C 1.314 178.147 176.870 -0.063 0.000 1.148 119 L CA 0.828 55.623 54.840 -0.074 0.000 0.825 119 L CB -0.477 41.473 42.059 -0.183 0.000 0.937 119 L HN 0.245 nan 8.230 nan 0.000 0.450 120 F N -0.581 119.340 119.950 -0.048 0.000 2.660 120 F HA 0.242 4.769 4.527 0.001 0.000 0.302 120 F C 1.594 177.330 175.800 -0.106 0.000 1.103 120 F CA 0.038 58.002 58.000 -0.059 0.000 1.340 120 F CB 0.559 39.536 39.000 -0.039 0.000 1.048 120 F HN 0.191 nan 8.300 nan 0.000 0.551 121 G N 1.360 110.143 108.800 -0.029 0.000 2.132 121 G HA2 -0.259 3.701 3.960 0.001 0.000 0.234 121 G HA3 -0.259 3.701 3.960 0.001 0.000 0.234 121 G C -0.101 174.678 174.900 -0.201 0.000 0.989 121 G CA -0.114 44.894 45.100 -0.155 0.000 0.676 121 G HN 0.264 nan 8.290 nan 0.000 0.522 122 L N -0.348 120.754 121.223 -0.202 0.000 2.298 122 L HA 0.768 5.109 4.340 0.001 0.000 0.268 122 L C 0.685 177.377 176.870 -0.296 0.000 1.010 122 L CA -1.080 53.649 54.840 -0.186 0.000 0.812 122 L CB 1.595 43.615 42.059 -0.065 0.000 1.331 122 L HN 0.066 nan 8.230 nan 0.000 0.450 123 S N 0.045 115.546 115.700 -0.332 0.000 2.562 123 S HA 0.713 5.183 4.470 0.001 0.000 0.275 123 S C -0.269 174.087 174.600 -0.408 0.000 1.281 123 S CA -0.487 57.336 58.200 -0.627 0.000 1.045 123 S CB 1.385 63.918 63.200 -1.112 0.000 0.962 123 S HN 0.656 nan 8.310 nan 0.000 0.503 124 A N 1.694 124.348 122.820 -0.278 0.000 2.539 124 A HA 0.914 5.235 4.320 0.001 0.000 0.296 124 A C -1.125 176.597 177.584 0.229 0.000 1.073 124 A CA -0.657 51.399 52.037 0.032 0.000 0.700 124 A CB 1.556 20.609 19.000 0.089 0.000 1.296 124 A HN 1.104 nan 8.150 nan 0.000 0.405 125 A N 0.105 123.089 122.820 0.273 0.000 2.520 125 A HA 0.875 5.196 4.320 0.001 0.000 0.298 125 A C -0.369 177.332 177.584 0.195 0.000 1.051 125 A CA 0.123 52.297 52.037 0.228 0.000 0.690 125 A CB 1.237 20.410 19.000 0.288 0.000 1.281 125 A HN 2.464 nan 8.150 nan 0.000 0.402 126 A N 1.067 123.878 122.820 -0.013 0.000 2.324 126 A HA 0.891 5.211 4.320 0.001 0.000 0.330 126 A C -1.256 176.276 177.584 -0.087 0.000 1.165 126 A CA -0.312 51.769 52.037 0.074 0.000 0.813 126 A CB 0.342 19.351 19.000 0.015 0.000 1.197 126 A HN 0.838 nan 8.150 nan 0.000 0.484 127 F N 0.826 120.783 119.950 0.012 0.000 2.529 127 F HA 0.637 5.165 4.527 0.000 0.000 0.320 127 F C 0.418 176.232 175.800 0.023 0.000 1.118 127 F CA -0.210 57.801 58.000 0.018 0.000 0.915 127 F CB 2.567 41.581 39.000 0.022 0.000 1.161 127 F HN 0.494 nan 8.300 nan 0.000 0.445 128 S N 1.338 117.139 115.700 0.168 0.000 2.618 128 S HA 0.808 5.278 4.470 0.001 0.000 0.277 128 S C -1.519 173.143 174.600 0.103 0.000 1.138 128 S CA -0.896 57.377 58.200 0.121 0.000 0.844 128 S CB 2.519 65.754 63.200 0.058 0.000 1.127 128 S HN 0.530 nan 8.310 nan 0.000 0.474 129 V N 2.583 122.552 119.914 0.092 0.000 2.808 129 V HA 0.639 4.759 4.120 0.001 0.000 0.308 129 V C -2.707 173.401 176.094 0.023 0.000 1.099 129 V CA -2.470 59.861 62.300 0.051 0.000 0.920 129 V CB 2.347 34.206 31.823 0.059 0.000 1.014 129 V HN 0.743 nan 8.190 nan 0.000 0.425 130 P HA 0.147 nan 4.420 nan 0.000 0.264 130 P C -0.601 176.692 177.300 -0.012 0.000 1.193 130 P CA 0.326 63.419 63.100 -0.013 0.000 0.763 130 P CB 1.719 33.399 31.700 -0.032 0.000 0.810 131 L N 3.880 125.103 121.223 -0.000 0.000 2.801 131 L HA 0.429 4.769 4.340 0.001 0.000 0.221 131 L C 0.704 177.574 176.870 0.001 0.000 1.895 131 L CA -0.368 54.473 54.840 0.002 0.000 2.760 131 L CB -0.602 41.470 42.059 0.021 0.000 2.629 131 L HN 0.424 nan 8.230 nan 0.000 0.670 132 N N -0.923 117.782 118.700 0.009 0.000 2.708 132 N HA -0.222 4.518 4.740 0.001 0.000 0.251 132 N C 0.222 175.733 175.510 0.001 0.000 1.017 132 N CA 0.474 53.530 53.050 0.009 0.000 0.742 132 N CB -0.761 37.733 38.487 0.011 0.000 0.943 132 N HN 0.832 nan 8.380 nan 0.000 0.539 133 G N -0.392 108.407 108.800 -0.002 0.000 4.339 133 G HA2 -0.004 3.957 3.960 0.001 0.000 0.163 133 G HA3 -0.004 3.957 3.960 0.001 0.000 0.163 133 G C -0.546 174.347 174.900 -0.010 0.000 1.118 133 G CA 0.252 45.347 45.100 -0.008 0.000 1.022 133 G HN 0.470 nan 8.290 nan 0.000 0.337 134 E N 0.157 120.347 120.200 -0.018 0.000 2.359 134 E HA 0.650 5.000 4.350 0.001 0.000 0.266 134 E C -0.486 176.096 176.600 -0.030 0.000 0.920 134 E CA -0.909 55.478 56.400 -0.023 0.000 0.788 134 E CB 2.625 32.307 29.700 -0.031 0.000 1.279 134 E HN 0.704 nan 8.360 nan 0.000 0.438 135 V N -1.211 118.682 119.914 -0.035 0.000 2.617 135 V HA 0.600 4.720 4.120 0.001 0.000 0.298 135 V C -2.154 173.869 176.094 -0.118 0.000 1.048 135 V CA -1.881 60.388 62.300 -0.053 0.000 0.964 135 V CB 0.669 32.478 31.823 -0.023 0.000 1.004 135 V HN 0.733 nan 8.190 nan 0.000 0.466 136 P HA 0.280 nan 4.420 nan 0.000 0.275 136 P C -1.244 175.766 177.300 -0.484 0.000 1.228 136 P CA 0.116 62.972 63.100 -0.406 0.000 0.786 136 P CB 1.119 32.436 31.700 -0.638 0.000 0.927 137 D N 1.541 121.714 120.400 -0.378 0.000 2.477 137 D HA 0.179 4.819 4.640 0.001 0.000 0.239 137 D C 0.480 176.671 176.300 -0.182 0.000 1.102 137 D CA -0.656 53.218 54.000 -0.210 0.000 0.901 137 D CB -0.218 40.533 40.800 -0.081 0.000 1.026 137 D HN 0.011 nan 8.370 nan 0.000 0.515 138 F N 2.475 122.464 119.950 0.065 0.000 2.134 138 F HA -0.054 4.473 4.527 0.000 0.000 0.299 138 F C 2.559 178.402 175.800 0.072 0.000 1.097 138 F CA 1.183 59.226 58.000 0.070 0.000 1.264 138 F CB -0.711 38.332 39.000 0.071 0.000 1.001 138 F HN 0.521 nan 8.300 nan 0.000 0.479 139 A N 0.019 122.973 122.820 0.223 0.000 2.019 139 A HA -0.029 4.291 4.320 0.001 0.000 0.219 139 A C 2.512 180.165 177.584 0.115 0.000 1.164 139 A CA 1.660 53.787 52.037 0.151 0.000 0.644 139 A CB -1.462 17.606 19.000 0.114 0.000 0.805 139 A HN 0.408 nan 8.150 nan 0.000 0.449 140 G N -1.046 107.812 108.800 0.097 0.000 2.551 140 G HA2 0.124 4.084 3.960 0.001 0.000 0.216 140 G HA3 0.124 4.084 3.960 0.001 0.000 0.216 140 G C 1.364 176.338 174.900 0.124 0.000 1.137 140 G CA 0.581 45.731 45.100 0.084 0.000 0.798 140 G HN 0.425 nan 8.290 nan 0.000 0.536 141 L N -0.562 120.751 121.223 0.150 0.000 2.416 141 L HA 0.247 4.587 4.340 0.001 0.000 0.216 141 L C 2.669 179.682 176.870 0.239 0.000 1.098 141 L CA -0.029 54.940 54.840 0.214 0.000 0.840 141 L CB -0.124 42.061 42.059 0.209 0.000 0.981 141 L HN 0.130 nan 8.230 nan 0.000 0.462 142 R N 0.899 121.519 120.500 0.199 0.000 2.140 142 R HA -0.227 4.113 4.340 0.001 0.000 0.250 142 R C -0.569 175.803 176.300 0.121 0.000 1.150 142 R CA 2.133 58.328 56.100 0.159 0.000 0.966 142 R CB -1.050 29.327 30.300 0.129 0.000 0.869 142 R HN 0.211 nan 8.270 nan 0.000 0.445 143 P HA -0.146 nan 4.420 nan 0.000 0.215 143 P C 0.386 177.642 177.300 -0.075 0.000 1.157 143 P CA 1.418 64.483 63.100 -0.059 0.000 0.863 143 P CB -0.203 31.400 31.700 -0.162 0.000 0.787 144 W N -1.093 120.269 121.300 0.103 0.000 2.436 144 W HA 0.004 4.664 4.660 0.001 0.000 0.284 144 W C 2.230 178.833 176.519 0.141 0.000 1.225 144 W CA 0.211 57.627 57.345 0.119 0.000 1.271 144 W CB -0.629 28.902 29.460 0.119 0.000 1.114 144 W HN -0.122 nan 8.180 nan 0.000 0.559 145 L N -0.197 121.234 121.223 0.347 0.000 1.994 145 L HA -0.268 4.073 4.340 0.001 0.000 0.208 145 L C 2.306 179.300 176.870 0.206 0.000 1.071 145 L CA 1.392 56.395 54.840 0.272 0.000 0.745 145 L CB -0.855 41.314 42.059 0.185 0.000 0.892 145 L HN 0.025 nan 8.230 nan 0.000 0.431 146 L N -0.642 120.688 121.223 0.178 0.000 2.043 146 L HA -0.294 4.047 4.340 0.001 0.000 0.212 146 L C 2.753 179.738 176.870 0.191 0.000 1.075 146 L CA 1.506 56.478 54.840 0.221 0.000 0.752 146 L CB -0.520 41.665 42.059 0.210 0.000 0.891 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 R N -0.480 120.089 120.500 0.115 0.000 2.092 147 R HA -0.129 4.211 4.340 0.001 0.000 0.231 147 R C 2.194 178.530 176.300 0.061 0.000 1.119 147 R CA 1.795 57.927 56.100 0.052 0.000 0.970 147 R CB -0.200 30.051 30.300 -0.081 0.000 0.864 147 R HN 0.226 nan 8.270 nan 0.000 0.440 148 T N 1.051 115.721 114.554 0.192 0.000 2.777 148 T HA -0.073 4.277 4.350 0.001 0.000 0.266 148 T C 1.684 176.422 174.700 0.062 0.000 1.040 148 T CA 1.260 63.474 62.100 0.190 0.000 1.141 148 T CB -0.106 69.000 68.868 0.396 0.000 0.868 148 T HN 0.165 nan 8.240 nan 0.000 0.444 149 L N 0.704 121.934 121.223 0.010 0.000 2.131 149 L HA -0.097 4.243 4.340 0.001 0.000 0.210 149 L C 2.676 179.327 176.870 -0.364 0.000 1.092 149 L CA 1.300 55.994 54.840 -0.243 0.000 0.759 149 L CB -0.516 41.165 42.059 -0.629 0.000 0.903 149 L HN 0.379 nan 8.230 nan 0.000 0.435 150 E N -0.625 119.475 120.200 -0.167 0.000 2.072 150 E HA -0.154 4.196 4.350 0.001 0.000 0.190 150 E C 2.076 178.663 176.600 -0.022 0.000 0.982 150 E CA 1.682 58.105 56.400 0.039 0.000 0.803 150 E CB -0.136 29.668 29.700 0.174 0.000 0.755 150 E HN 0.450 nan 8.360 nan 0.000 0.453 151 T N 1.936 116.425 114.554 -0.108 0.000 2.746 151 T HA -0.111 4.239 4.350 0.001 0.000 0.267 151 T C 2.026 176.704 174.700 -0.036 0.000 1.039 151 T CA 0.849 62.867 62.100 -0.137 0.000 1.142 151 T CB -0.189 68.399 68.868 -0.466 0.000 0.866 151 T HN 0.069 nan 8.240 nan 0.000 0.444 152 L N 0.418 121.594 121.223 -0.078 0.000 2.093 152 L HA 0.055 4.395 4.340 0.001 0.000 0.208 152 L C 2.249 179.029 176.870 -0.150 0.000 1.085 152 L CA 0.975 55.699 54.840 -0.193 0.000 0.755 152 L CB -0.615 41.340 42.059 -0.174 0.000 0.904 152 L HN 0.227 nan 8.230 nan 0.000 0.435 153 L N -0.335 120.886 121.223 -0.003 0.000 2.622 153 L HA -0.081 4.259 4.340 0.001 0.000 0.233 153 L C 1.891 178.828 176.870 0.111 0.000 1.156 153 L CA 0.574 55.482 54.840 0.113 0.000 0.866 153 L CB -0.341 41.782 42.059 0.107 0.000 0.980 153 L HN 0.218 nan 8.230 nan 0.000 0.448 154 R N -0.520 120.017 120.500 0.061 0.000 2.427 154 R HA 0.289 4.630 4.340 0.001 0.000 0.262 154 R C 0.024 176.355 176.300 0.051 0.000 0.943 154 R CA -0.191 55.948 56.100 0.065 0.000 1.081 154 R CB 0.421 30.753 30.300 0.054 0.000 1.166 154 R HN 0.242 nan 8.270 nan 0.000 0.534 155 L N 1.035 122.281 121.223 0.038 0.000 2.399 155 L HA 0.200 4.541 4.340 0.001 0.000 0.265 155 L C 0.701 177.646 176.870 0.125 0.000 1.089 155 L CA -0.518 54.332 54.840 0.018 0.000 0.802 155 L CB 1.142 43.114 42.059 -0.144 0.000 1.180 155 L HN 0.102 nan 8.230 nan 0.000 0.454 156 E N 3.226 123.483 120.200 0.095 0.000 2.328 156 E HA 0.068 4.418 4.350 0.001 0.000 0.265 156 E C -0.623 176.100 176.600 0.205 0.000 1.057 156 E CA -0.354 56.114 56.400 0.112 0.000 0.916 156 E CB 0.565 30.301 29.700 0.059 0.000 0.993 156 E HN 0.408 nan 8.360 nan 0.000 0.446 157 R N 4.456 125.074 120.500 0.196 0.000 2.531 157 R HA 0.334 4.674 4.340 0.001 0.000 0.273 157 R C -1.716 174.633 176.300 0.083 0.000 1.070 157 R CA -1.367 54.839 56.100 0.177 0.000 1.112 157 R CB 0.344 30.705 30.300 0.102 0.000 1.049 157 R HN 0.566 nan 8.270 nan 0.000 0.508 158 P HA 0.298 nan 4.420 nan 0.000 0.280 158 P C -1.214 176.195 177.300 0.181 0.000 1.272 158 P CA -0.342 62.722 63.100 -0.058 0.000 0.819 158 P CB 0.699 32.243 31.700 -0.261 0.000 1.122 159 F N -1.144 118.950 119.950 0.240 0.000 2.643 159 F HA 0.693 5.220 4.527 0.000 0.000 0.314 159 F C -1.935 174.060 175.800 0.324 0.000 1.096 159 F CA -1.660 56.504 58.000 0.274 0.000 0.953 159 F CB 1.001 40.091 39.000 0.149 0.000 1.345 159 F HN 0.140 nan 8.300 nan 0.000 0.468 160 L N 3.007 124.490 121.223 0.433 0.000 2.457 160 L HA 0.810 5.150 4.340 0.001 0.000 0.266 160 L C -1.794 175.183 176.870 0.179 0.000 0.979 160 L CA -0.607 54.345 54.840 0.185 0.000 0.857 160 L CB 1.469 43.337 42.059 -0.318 0.000 1.213 160 L HN 0.644 nan 8.230 nan 0.000 0.418 161 V N 3.934 123.991 119.914 0.237 0.000 2.735 161 V HA 0.559 4.679 4.120 0.001 0.000 0.310 161 V C -0.665 175.405 176.094 -0.039 0.000 1.061 161 V CA -0.759 61.605 62.300 0.106 0.000 0.913 161 V CB 2.226 34.128 31.823 0.130 0.000 1.005 161 V HN 0.760 nan 8.190 nan 0.000 0.428 162 N N 2.583 121.234 118.700 -0.083 0.000 2.476 162 N HA 0.557 5.297 4.740 0.001 0.000 0.257 162 N C -1.163 174.218 175.510 -0.215 0.000 0.970 162 N CA -0.175 52.788 53.050 -0.146 0.000 0.938 162 N CB 1.568 39.994 38.487 -0.101 0.000 1.144 162 N HN 0.425 nan 8.380 nan 0.000 0.500 163 V N 3.431 123.137 119.914 -0.346 0.000 2.435 163 V HA 0.475 4.595 4.120 0.001 0.000 0.290 163 V C -0.321 175.653 176.094 -0.201 0.000 1.030 163 V CA -0.833 61.247 62.300 -0.367 0.000 0.881 163 V CB 1.382 32.801 31.823 -0.673 0.000 0.983 163 V HN 0.669 nan 8.190 nan 0.000 0.445 164 N N 3.563 122.169 118.700 -0.157 0.000 2.354 164 N HA 0.714 5.455 4.740 0.001 0.000 0.287 164 N C -1.405 174.056 175.510 -0.082 0.000 1.016 164 N CA -0.463 52.537 53.050 -0.083 0.000 0.871 164 N CB 1.878 40.316 38.487 -0.082 0.000 1.299 164 N HN 0.523 nan 8.380 nan 0.000 0.482 165 L N 3.790 125.004 121.223 -0.016 0.000 2.313 165 L HA 0.614 4.954 4.340 0.001 0.000 0.283 165 L C -2.029 174.811 176.870 -0.050 0.000 1.013 165 L CA -1.670 53.158 54.840 -0.020 0.000 0.816 165 L CB 1.446 43.556 42.059 0.084 0.000 1.236 165 L HN 0.387 nan 8.230 nan 0.000 0.419 166 P HA 0.152 nan 4.420 nan 0.000 0.274 166 P C 0.823 178.074 177.300 -0.082 0.000 1.256 166 P CA -0.483 62.549 63.100 -0.113 0.000 0.795 166 P CB 1.239 32.834 31.700 -0.176 0.000 1.038 167 L N -0.023 121.150 121.223 -0.083 0.000 2.079 167 L HA -0.106 4.234 4.340 0.001 0.000 0.210 167 L C 1.509 178.350 176.870 -0.049 0.000 1.081 167 L CA 1.709 56.504 54.840 -0.074 0.000 0.752 167 L CB -0.329 41.681 42.059 -0.081 0.000 0.896 167 L HN 0.359 nan 8.230 nan 0.000 0.433 168 R N -0.377 120.090 120.500 -0.054 0.000 2.494 168 R HA 0.280 4.620 4.340 0.001 0.000 0.284 168 R C -2.408 173.867 176.300 -0.041 0.000 1.525 168 R CA -1.705 54.387 56.100 -0.014 0.000 1.460 168 R CB 1.014 31.303 30.300 -0.018 0.000 1.134 168 R HN -0.043 nan 8.270 nan 0.000 0.592 169 P HA 0.024 nan 4.420 nan 0.000 0.272 169 P C -0.214 177.003 177.300 -0.138 0.000 1.223 169 P CA -0.163 62.776 63.100 -0.268 0.000 0.784 169 P CB 0.724 32.088 31.700 -0.559 0.000 0.923 170 K N 0.360 120.649 120.400 -0.185 0.000 2.562 170 K HA 0.553 4.873 4.320 0.001 0.000 0.201 170 K C 0.267 176.977 176.600 0.182 0.000 1.131 170 K CA -0.565 55.814 56.287 0.153 0.000 1.059 170 K CB 0.441 33.016 32.500 0.125 0.000 0.913 170 K HN 0.544 nan 8.250 nan 0.000 0.563 171 G N 0.710 109.287 108.800 -0.372 0.000 2.342 171 G HA2 0.413 4.373 3.960 0.001 0.000 0.297 171 G HA3 0.413 4.373 3.960 0.001 0.000 0.297 171 G C -2.380 172.073 174.900 -0.746 0.000 1.313 171 G CA -0.905 43.929 45.100 -0.443 0.000 0.830 171 G HN 0.102 nan 8.290 nan 0.000 0.506 172 F N -0.171 119.435 119.950 -0.572 0.000 2.569 172 F HA 0.823 5.351 4.527 0.001 0.000 0.312 172 F C -1.766 173.817 175.800 -0.362 0.000 1.109 172 F CA -0.930 56.821 58.000 -0.415 0.000 0.919 172 F CB 1.913 40.790 39.000 -0.204 0.000 1.211 172 F HN 0.450 nan 8.300 nan 0.000 0.446 173 L N 5.133 125.859 121.223 -0.827 0.000 2.445 173 L HA 0.399 4.739 4.340 0.001 0.000 0.262 173 L C -1.521 174.977 176.870 -0.621 0.000 0.974 173 L CA -0.923 53.646 54.840 -0.453 0.000 0.822 173 L CB 1.850 43.792 42.059 -0.194 0.000 1.339 173 L HN 0.664 nan 8.230 nan 0.000 0.409 174 W N 1.811 123.038 121.300 -0.120 0.000 2.315 174 W HA 0.589 5.250 4.660 0.000 0.000 0.316 174 W C 0.470 176.937 176.519 -0.088 0.000 1.211 174 W CA 0.050 57.344 57.345 -0.085 0.000 1.201 174 W CB 1.672 31.147 29.460 0.025 0.000 1.184 174 W HN 0.588 nan 8.180 nan 0.000 0.544 175 T N 0.323 114.957 114.554 0.133 0.000 2.865 175 T HA 0.734 5.084 4.350 0.001 0.000 0.294 175 T C -0.572 174.170 174.700 0.070 0.000 1.119 175 T CA -1.391 60.753 62.100 0.073 0.000 1.007 175 T CB 1.911 70.791 68.868 0.020 0.000 1.225 175 T HN 0.560 nan 8.240 nan 0.000 0.515 176 R N 0.452 120.977 120.500 0.042 0.000 2.787 176 R HA 0.569 4.909 4.340 0.001 0.000 0.271 176 R C -0.258 176.056 176.300 0.024 0.000 0.993 176 R CA -1.033 55.082 56.100 0.025 0.000 0.993 176 R CB 1.200 31.507 30.300 0.011 0.000 1.155 176 R HN 0.794 nan 8.270 nan 0.000 0.486 177 Q N 1.533 121.344 119.800 0.018 0.000 2.311 177 Q HA 0.029 4.369 4.340 0.001 0.000 0.272 177 Q C -0.618 175.416 176.000 0.056 0.000 1.012 177 Q CA -0.018 55.804 55.803 0.031 0.000 0.891 177 Q CB 0.976 29.729 28.738 0.025 0.000 1.201 177 Q HN 0.656 nan 8.270 nan 0.000 0.391 178 S N 3.392 119.137 115.700 0.076 0.000 2.481 178 S HA 0.258 4.729 4.470 0.001 0.000 0.276 178 S C -0.666 174.010 174.600 0.126 0.000 1.247 178 S CA -0.672 57.584 58.200 0.093 0.000 1.053 178 S CB 0.421 63.686 63.200 0.108 0.000 0.925 178 S HN 0.466 nan 8.310 nan 0.000 0.491 179 V N 7.621 127.599 119.914 0.106 0.000 2.305 179 V HA 0.457 4.577 4.120 0.001 0.000 0.275 179 V C 0.204 176.358 176.094 0.099 0.000 1.020 179 V CA -0.632 61.746 62.300 0.129 0.000 0.811 179 V CB 0.584 32.473 31.823 0.111 0.000 1.031 179 V HN 0.846 nan 8.190 nan 0.000 0.439 180 R N 2.400 122.972 120.500 0.119 0.000 2.787 180 R HA 0.857 5.197 4.340 0.001 0.000 0.271 180 R C -0.059 176.257 176.300 0.027 0.000 0.993 180 R CA -0.606 55.507 56.100 0.022 0.000 0.993 180 R CB 2.117 32.365 30.300 -0.085 0.000 1.155 180 R HN 0.685 nan 8.270 nan 0.000 0.486 181 A N 1.680 124.471 122.820 -0.048 0.000 2.316 181 A HA 0.455 4.776 4.320 0.001 0.000 0.284 181 A C -1.175 176.330 177.584 -0.131 0.000 1.115 181 A CA -0.117 51.918 52.037 -0.004 0.000 0.812 181 A CB 0.305 19.299 19.000 -0.010 0.000 1.064 181 A HN 0.589 nan 8.150 nan 0.000 0.489 182 Y N -0.344 119.952 120.300 -0.007 0.000 2.567 182 Y HA 0.497 5.047 4.550 0.000 0.000 0.333 182 Y C 0.449 176.359 175.900 0.016 0.000 1.106 182 Y CA -0.511 57.588 58.100 -0.003 0.000 1.157 182 Y CB 1.702 40.155 38.460 -0.012 0.000 1.277 182 Y HN 0.726 nan 8.280 nan 0.000 0.490 183 E N 0.585 120.889 120.200 0.175 0.000 2.129 183 E HA 0.372 4.723 4.350 0.001 0.000 0.268 183 E C -0.412 176.315 176.600 0.211 0.000 0.900 183 E CA -0.647 55.833 56.400 0.133 0.000 0.755 183 E CB 0.853 30.597 29.700 0.073 0.000 1.117 183 E HN 0.913 nan 8.360 nan 0.000 0.410 184 G N 4.162 113.074 108.800 0.187 0.000 2.985 184 G HA2 0.168 4.128 3.960 0.001 0.000 0.282 184 G HA3 0.168 4.128 3.960 0.001 0.000 0.282 184 G C 0.164 175.204 174.900 0.233 0.000 0.791 184 G CA -0.388 44.862 45.100 0.250 0.000 1.934 184 G HN 0.380 nan 8.290 nan 0.000 0.563 185 V N 1.920 122.004 119.914 0.283 0.000 2.485 185 V HA 0.100 4.220 4.120 0.001 0.000 0.287 185 V C 0.251 176.531 176.094 0.310 0.000 1.022 185 V CA 0.134 62.572 62.300 0.230 0.000 1.067 185 V CB 0.986 32.913 31.823 0.173 0.000 0.967 185 V HN 0.292 nan 8.190 nan 0.000 0.479 186 V N 7.273 127.324 119.914 0.228 0.000 2.525 186 V HA 0.537 4.658 4.120 0.001 0.000 0.299 186 V C -0.313 175.927 176.094 0.243 0.000 1.034 186 V CA -0.393 62.066 62.300 0.264 0.000 0.863 186 V CB 1.902 33.819 31.823 0.156 0.000 0.999 186 V HN 0.671 nan 8.190 nan 0.000 0.423 187 I N 6.152 126.907 120.570 0.308 0.000 2.498 187 I HA 0.463 4.633 4.170 0.001 0.000 0.290 187 I C -2.623 173.601 176.117 0.179 0.000 1.032 187 I CA -2.153 59.288 61.300 0.235 0.000 1.073 187 I CB 2.861 40.992 38.000 0.219 0.000 1.251 187 I HN 0.388 nan 8.210 nan 0.000 0.426 188 P HA 0.308 nan 4.420 nan 0.000 0.272 188 P C -0.231 176.840 177.300 -0.383 0.000 1.223 188 P CA -0.114 62.811 63.100 -0.292 0.000 0.784 188 P CB 0.913 32.469 31.700 -0.240 0.000 0.923 189 G N 0.309 108.578 108.800 -0.884 0.000 2.645 189 G HA2 0.563 4.524 3.960 0.001 0.000 0.292 189 G HA3 0.563 4.524 3.960 0.001 0.000 0.292 189 G C -1.871 172.458 174.900 -0.952 0.000 1.415 189 G CA -0.593 43.903 45.100 -1.007 0.000 0.785 189 G HN 0.408 nan 8.290 nan 0.000 0.483 190 E N 0.904 120.934 120.200 -0.282 0.000 2.274 190 E HA 0.246 4.596 4.350 0.001 0.000 0.269 190 E C -1.168 175.647 176.600 0.358 0.000 0.891 190 E CA -0.792 55.652 56.400 0.074 0.000 0.784 190 E CB 2.436 32.139 29.700 0.004 0.000 1.225 190 E HN 0.704 nan 8.360 nan 0.000 0.412 191 D N 2.700 123.317 120.400 0.363 0.000 2.352 191 D HA -0.002 4.638 4.640 0.001 0.000 0.238 191 D C -1.123 175.238 176.300 0.101 0.000 1.286 191 D CA -1.174 52.917 54.000 0.152 0.000 0.923 191 D CB 0.207 40.999 40.800 -0.012 0.000 1.146 191 D HN 0.125 nan 8.370 nan 0.000 0.471 192 P HA -0.244 nan 4.420 nan 0.000 0.217 192 P C 1.211 178.532 177.300 0.035 0.000 1.151 192 P CA 1.470 64.598 63.100 0.046 0.000 0.849 192 P CB 0.081 31.797 31.700 0.027 0.000 0.787 193 M N -0.744 118.872 119.600 0.027 0.000 2.637 193 M HA 0.141 4.621 4.480 0.001 0.000 0.269 193 M C 2.007 178.322 176.300 0.025 0.000 1.154 193 M CA 2.497 57.809 55.300 0.020 0.000 1.071 193 M CB -1.416 31.191 32.600 0.012 0.000 1.132 193 M HN 0.107 nan 8.290 nan 0.000 0.512 194 G N -1.464 107.351 108.800 0.025 0.000 4.189 194 G HA2 0.176 4.136 3.960 0.001 0.000 0.220 194 G HA3 0.176 4.136 3.960 0.001 0.000 0.220 194 G C -0.240 174.671 174.900 0.019 0.000 1.071 194 G CA -0.542 44.570 45.100 0.020 0.000 0.854 194 G HN 0.189 nan 8.290 nan 0.000 0.426 195 R N 2.133 122.653 120.500 0.034 0.000 2.347 195 R HA 0.282 4.623 4.340 0.001 0.000 0.304 195 R C -2.351 173.987 176.300 0.063 0.000 1.072 195 R CA -1.191 54.931 56.100 0.036 0.000 0.980 195 R CB 0.898 31.217 30.300 0.033 0.000 0.986 195 R HN 0.174 nan 8.270 nan 0.000 0.448 196 P HA 0.111 nan 4.420 nan 0.000 0.274 196 P C -0.935 176.341 177.300 -0.040 0.000 1.231 196 P CA 0.049 63.086 63.100 -0.106 0.000 0.790 196 P CB 0.591 32.194 31.700 -0.161 0.000 0.951 197 F N -0.515 119.241 119.950 -0.324 0.000 2.773 197 F HA 0.602 5.128 4.527 -0.001 0.000 0.314 197 F C -2.102 173.415 175.800 -0.472 0.000 1.160 197 F CA -1.350 56.458 58.000 -0.320 0.000 0.920 197 F CB 0.779 39.617 39.000 -0.269 0.000 1.323 197 F HN 0.104 nan 8.300 nan 0.000 0.457 198 Y N 0.831 121.162 120.300 0.052 0.000 2.377 198 Y HA 0.442 4.992 4.550 0.001 0.000 0.339 198 Y C -1.056 174.941 175.900 0.162 0.000 1.011 198 Y CA -0.914 57.182 58.100 -0.008 0.000 1.093 198 Y CB 1.494 39.980 38.460 0.044 0.000 1.201 198 Y HN 0.653 nan 8.280 nan 0.000 0.455 199 W N 4.569 126.079 121.300 0.349 0.000 2.322 199 W HA 0.387 5.049 4.660 0.002 0.000 0.307 199 W C -0.737 175.994 176.519 0.354 0.000 1.220 199 W CA -0.573 56.991 57.345 0.365 0.000 1.210 199 W CB 0.721 30.330 29.460 0.248 0.000 1.223 199 W HN 0.433 nan 8.180 nan 0.000 0.511 200 F N 4.205 124.399 119.950 0.406 0.000 2.403 200 F HA 0.684 5.211 4.527 -0.000 0.000 0.355 200 F C -0.353 175.584 175.800 0.228 0.000 1.119 200 F CA -0.923 57.223 58.000 0.243 0.000 1.007 200 F CB 0.703 39.789 39.000 0.142 0.000 1.194 200 F HN 0.328 nan 8.300 nan 0.000 0.443 201 A N 8.409 131.274 122.820 0.075 0.000 2.586 201 A HA 0.477 4.797 4.320 0.001 0.000 0.320 201 A C -2.831 174.676 177.584 -0.128 0.000 1.281 201 A CA -1.681 50.258 52.037 -0.163 0.000 0.775 201 A CB 0.030 19.028 19.000 -0.004 0.000 1.122 201 A HN 0.505 nan 8.150 nan 0.000 0.470 202 P HA 0.100 nan 4.420 nan 0.000 0.265 202 P C -0.526 176.882 177.300 0.181 0.000 1.193 202 P CA 0.173 63.287 63.100 0.023 0.000 0.765 202 P CB 0.781 32.357 31.700 -0.206 0.000 0.823 203 R N 4.510 125.195 120.500 0.309 0.000 2.561 203 R HA 0.472 4.812 4.340 0.001 0.000 0.297 203 R C -2.591 173.658 176.300 -0.084 0.000 0.969 203 R CA -2.449 53.742 56.100 0.152 0.000 0.879 203 R CB 2.208 32.544 30.300 0.060 0.000 1.178 203 R HN 0.312 nan 8.270 nan 0.000 0.445 204 P HA 0.096 nan 4.420 nan 0.000 0.279 204 P C 0.482 177.578 177.300 -0.339 0.000 1.239 204 P CA -0.228 62.411 63.100 -0.769 0.000 0.789 204 P CB 1.094 32.458 31.700 -0.560 0.000 0.933 205 L N 1.399 122.443 121.223 -0.300 0.000 2.217 205 L HA -0.055 4.285 4.340 0.001 0.000 0.211 205 L C 1.129 177.935 176.870 -0.106 0.000 1.107 205 L CA 1.522 56.273 54.840 -0.148 0.000 0.783 205 L CB -0.679 41.315 42.059 -0.109 0.000 0.919 205 L HN 0.529 nan 8.230 nan 0.000 0.442 206 K N -1.390 118.940 120.400 -0.116 0.000 2.522 206 K HA 0.488 4.808 4.320 0.001 0.000 0.275 206 K C -0.978 175.592 176.600 -0.051 0.000 1.006 206 K CA -0.925 55.323 56.287 -0.066 0.000 0.890 206 K CB 1.051 33.524 32.500 -0.045 0.000 1.475 206 K HN -0.223 nan 8.250 nan 0.000 0.441 207 E N 0.556 120.749 120.200 -0.013 0.000 2.408 207 E HA 0.309 4.659 4.350 0.001 0.000 0.259 207 E C -0.218 176.409 176.600 0.044 0.000 1.110 207 E CA -0.410 56.003 56.400 0.022 0.000 0.929 207 E CB 0.596 30.325 29.700 0.049 0.000 0.971 207 E HN 0.608 nan 8.360 nan 0.000 0.438 208 A N 2.367 125.239 122.820 0.086 0.000 2.520 208 A HA -0.019 4.301 4.320 0.001 0.000 0.235 208 A C -0.031 177.626 177.584 0.122 0.000 1.065 208 A CA 0.058 52.165 52.037 0.116 0.000 0.764 208 A CB 0.096 19.200 19.000 0.173 0.000 1.002 208 A HN 0.571 nan 8.150 nan 0.000 0.502 209 E N 1.249 121.468 120.200 0.032 0.000 2.319 209 E HA 0.231 4.581 4.350 0.001 0.000 0.268 209 E C -0.532 175.886 176.600 -0.303 0.000 1.050 209 E CA -0.475 55.865 56.400 -0.100 0.000 0.878 209 E CB 0.780 30.423 29.700 -0.095 0.000 1.066 209 E HN 0.716 nan 8.360 nan 0.000 0.406 210 E N 0.316 120.074 120.200 -0.737 0.000 2.414 210 E HA 0.172 4.522 4.350 0.001 0.000 0.263 210 E C 0.659 176.825 176.600 -0.724 0.000 1.000 210 E CA 0.460 55.949 56.400 -1.517 0.000 0.914 210 E CB 0.432 29.189 29.700 -1.571 0.000 0.948 210 E HN 0.851 nan 8.360 nan 0.000 0.444 211 G N 2.552 111.033 108.800 -0.531 0.000 2.176 211 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 211 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 211 G C 0.382 175.271 174.900 -0.017 0.000 0.986 211 G CA 0.215 45.215 45.100 -0.168 0.000 0.643 211 G HN 0.689 nan 8.290 nan 0.000 0.522 212 T N -1.101 113.477 114.554 0.040 0.000 2.929 212 T HA 0.531 4.881 4.350 0.001 0.000 0.284 212 T C 1.395 176.184 174.700 0.148 0.000 1.014 212 T CA 0.537 62.689 62.100 0.087 0.000 1.051 212 T CB 1.796 70.716 68.868 0.086 0.000 1.028 212 T HN 0.216 nan 8.240 nan 0.000 0.485 213 D N 1.630 122.078 120.400 0.081 0.000 2.133 213 D HA -0.240 4.400 4.640 0.001 0.000 0.195 213 D C 1.835 178.173 176.300 0.062 0.000 0.997 213 D CA 1.205 55.231 54.000 0.043 0.000 0.840 213 D CB -0.318 40.481 40.800 -0.002 0.000 0.947 213 D HN 0.663 nan 8.370 nan 0.000 0.452 214 R N -0.935 119.620 120.500 0.092 0.000 2.075 214 R HA -0.093 4.247 4.340 0.001 0.000 0.232 214 R C 2.251 178.615 176.300 0.106 0.000 1.126 214 R CA 1.318 57.467 56.100 0.082 0.000 0.963 214 R CB -0.532 29.826 30.300 0.097 0.000 0.858 214 R HN 0.370 nan 8.270 nan 0.000 0.435 215 W N 0.786 122.072 121.300 -0.024 0.000 2.388 215 W HA -0.114 4.546 4.660 0.000 0.000 0.294 215 W C 1.940 178.435 176.519 -0.040 0.000 1.212 215 W CA 1.726 59.054 57.345 -0.028 0.000 1.271 215 W CB -0.233 29.222 29.460 -0.009 0.000 1.126 215 W HN 0.165 nan 8.180 nan 0.000 0.535 216 A N 0.483 123.434 122.820 0.219 0.000 1.851 216 A HA -0.254 4.066 4.320 0.001 0.000 0.216 216 A C 2.126 179.582 177.584 -0.212 0.000 1.195 216 A CA 3.191 55.257 52.037 0.048 0.000 0.622 216 A CB -1.692 17.389 19.000 0.135 0.000 0.831 216 A HN 0.621 nan 8.150 nan 0.000 0.444 217 V N -2.239 117.576 119.914 -0.165 0.000 2.490 217 V HA -0.075 4.045 4.120 0.001 0.000 0.250 217 V C 2.509 178.427 176.094 -0.294 0.000 1.061 217 V CA 1.945 64.117 62.300 -0.213 0.000 1.064 217 V CB -1.564 30.175 31.823 -0.139 0.000 0.670 217 V HN 0.583 nan 8.190 nan 0.000 0.461 218 A N -0.136 122.500 122.820 -0.306 0.000 1.978 218 A HA -0.189 4.132 4.320 0.001 0.000 0.220 218 A C 2.138 179.429 177.584 -0.489 0.000 1.170 218 A CA 1.900 53.732 52.037 -0.341 0.000 0.636 218 A CB -0.538 18.272 19.000 -0.316 0.000 0.810 218 A HN 0.616 nan 8.150 nan 0.000 0.448 219 Q N -1.592 117.772 119.800 -0.726 0.000 2.444 219 Q HA 0.188 4.528 4.340 0.001 0.000 0.206 219 Q C 1.227 176.616 176.000 -1.019 0.000 0.948 219 Q CA 0.810 56.052 55.803 -0.934 0.000 0.946 219 Q CB -0.004 27.956 28.738 -1.296 0.000 1.027 219 Q HN 1.048 nan 8.270 nan 0.000 0.513 220 G N 0.279 108.632 108.800 -0.745 0.000 2.141 220 G HA2 -0.224 3.736 3.960 0.001 0.000 0.231 220 G HA3 -0.224 3.736 3.960 0.001 0.000 0.231 220 G C -0.304 174.251 174.900 -0.576 0.000 0.984 220 G CA -0.278 44.463 45.100 -0.598 0.000 0.660 220 G HN 0.187 nan 8.290 nan 0.000 0.525 221 F N 0.055 119.809 119.950 -0.327 0.000 2.432 221 F HA 0.681 5.208 4.527 0.001 0.000 0.329 221 F C 0.874 176.427 175.800 -0.412 0.000 1.076 221 F CA -1.787 55.979 58.000 -0.390 0.000 1.018 221 F CB 1.464 40.272 39.000 -0.320 0.000 1.201 221 F HN -0.056 nan 8.300 nan 0.000 0.489 222 V N 1.811 121.538 119.914 -0.311 0.000 2.555 222 V HA 0.241 4.361 4.120 0.001 0.000 0.286 222 V C 0.174 175.962 176.094 -0.510 0.000 1.044 222 V CA -0.182 61.899 62.300 -0.364 0.000 1.026 222 V CB 1.121 32.749 31.823 -0.325 0.000 0.981 222 V HN 0.785 nan 8.190 nan 0.000 0.480 223 S N 4.529 119.989 115.700 -0.401 0.000 2.475 223 S HA 0.806 5.276 4.470 0.001 0.000 0.298 223 S C -0.358 173.960 174.600 -0.470 0.000 1.119 223 S CA -0.136 57.816 58.200 -0.413 0.000 1.085 223 S CB 1.352 64.432 63.200 -0.200 0.000 1.028 223 S HN 1.144 nan 8.310 nan 0.000 0.489 224 A N 4.037 126.531 122.820 -0.544 0.000 2.375 224 A HA 0.644 4.965 4.320 0.001 0.000 0.291 224 A C -0.364 177.187 177.584 -0.055 0.000 1.160 224 A CA -0.653 51.140 52.037 -0.407 0.000 0.747 224 A CB 1.080 19.620 19.000 -0.766 0.000 1.170 224 A HN 0.718 nan 8.150 nan 0.000 0.458 225 T N 5.482 120.032 114.554 -0.007 0.000 2.779 225 T HA 0.595 4.945 4.350 0.001 0.000 0.280 225 T C -2.819 171.929 174.700 0.080 0.000 0.987 225 T CA -1.214 60.925 62.100 0.066 0.000 0.966 225 T CB 1.508 70.373 68.868 -0.004 0.000 0.933 225 T HN 0.509 nan 8.240 nan 0.000 0.442 226 P HA 0.334 nan 4.420 nan 0.000 0.282 226 P C -0.889 176.390 177.300 -0.035 0.000 1.262 226 P CA -0.429 62.697 63.100 0.043 0.000 0.773 226 P CB 0.743 32.438 31.700 -0.008 0.000 0.879 227 L N 4.300 125.475 121.223 -0.079 0.000 2.322 227 L HA 0.548 4.888 4.340 0.001 0.000 0.279 227 L C 1.302 178.047 176.870 -0.209 0.000 1.036 227 L CA -1.038 53.713 54.840 -0.148 0.000 0.807 227 L CB 1.302 43.257 42.059 -0.173 0.000 1.226 227 L HN 0.381 nan 8.230 nan 0.000 0.433 228 R N 2.186 122.567 120.500 -0.199 0.000 2.553 228 R HA 0.534 4.874 4.340 0.001 0.000 0.263 228 R C 0.008 176.163 176.300 -0.242 0.000 1.066 228 R CA -0.771 55.208 56.100 -0.202 0.000 1.135 228 R CB 1.016 31.230 30.300 -0.142 0.000 1.148 228 R HN 0.599 nan 8.270 nan 0.000 0.558 229 L N -0.649 120.446 121.223 -0.213 0.000 2.731 229 L HA 0.216 4.556 4.340 0.001 0.000 0.240 229 L C -0.142 176.643 176.870 -0.141 0.000 1.120 229 L CA 0.008 54.732 54.840 -0.194 0.000 0.913 229 L CB 0.448 42.410 42.059 -0.162 0.000 1.213 229 L HN 0.748 nan 8.230 nan 0.000 0.515 230 D N 0.721 121.051 120.400 -0.117 0.000 2.412 230 D HA 0.182 4.822 4.640 0.001 0.000 0.224 230 D C 0.824 177.075 176.300 -0.083 0.000 1.093 230 D CA -0.183 53.770 54.000 -0.078 0.000 0.850 230 D CB 1.181 41.951 40.800 -0.049 0.000 1.046 230 D HN 0.037 nan 8.370 nan 0.000 0.507 231 L N 2.465 123.644 121.223 -0.073 0.000 2.599 231 L HA 0.082 4.422 4.340 0.001 0.000 0.230 231 L C 0.830 177.713 176.870 0.022 0.000 1.141 231 L CA 0.161 54.976 54.840 -0.042 0.000 0.877 231 L CB -0.609 41.441 42.059 -0.016 0.000 1.009 231 L HN 0.271 nan 8.230 nan 0.000 0.447 232 T N 0.443 115.002 114.554 0.008 0.000 2.946 232 T HA -0.057 4.294 4.350 0.001 0.000 0.311 232 T C 0.299 175.012 174.700 0.021 0.000 1.063 232 T CA 0.135 62.247 62.100 0.019 0.000 1.139 232 T CB 0.913 69.786 68.868 0.008 0.000 0.994 232 T HN 0.037 nan 8.240 nan 0.000 0.547 233 D N 2.100 122.518 120.400 0.029 0.000 2.499 233 D HA 0.145 4.786 4.640 0.001 0.000 0.225 233 D C 1.037 177.348 176.300 0.017 0.000 1.124 233 D CA -0.398 53.618 54.000 0.027 0.000 0.938 233 D CB 0.350 41.171 40.800 0.036 0.000 1.014 233 D HN 0.540 nan 8.370 nan 0.000 0.517 234 E N 0.430 120.636 120.200 0.010 0.000 2.160 234 E HA -0.177 4.174 4.350 0.001 0.000 0.195 234 E C 1.673 178.277 176.600 0.007 0.000 0.991 234 E CA 1.432 57.836 56.400 0.007 0.000 0.810 234 E CB 0.140 29.841 29.700 0.002 0.000 0.742 234 E HN 0.568 nan 8.360 nan 0.000 0.466 235 T N -1.393 113.165 114.554 0.007 0.000 3.139 235 T HA -0.066 4.284 4.350 0.001 0.000 0.267 235 T C 1.503 176.207 174.700 0.008 0.000 1.164 235 T CA 0.625 62.728 62.100 0.006 0.000 1.075 235 T CB -0.007 68.865 68.868 0.007 0.000 0.904 235 T HN 0.082 nan 8.240 nan 0.000 0.540 236 R N -1.009 119.497 120.500 0.010 0.000 2.521 236 R HA 0.362 4.703 4.340 0.001 0.000 0.289 236 R C 1.550 177.856 176.300 0.010 0.000 0.936 236 R CA -0.502 55.604 56.100 0.010 0.000 1.089 236 R CB 0.021 30.328 30.300 0.013 0.000 1.348 236 R HN 0.195 nan 8.270 nan 0.000 0.536 237 L N 2.170 123.399 121.223 0.010 0.000 1.948 237 L HA -0.099 4.241 4.340 0.001 0.000 0.212 237 L C 0.735 177.609 176.870 0.007 0.000 1.074 237 L CA 1.884 56.730 54.840 0.009 0.000 0.753 237 L CB -1.002 41.062 42.059 0.008 0.000 0.888 237 L HN 0.238 nan 8.230 nan 0.000 0.432 238 Q N 0.000 119.803 119.800 0.006 0.000 2.315 238 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 238 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 238 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481