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 2dd9_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE TCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.576 174.700 -0.206 0.000 1.109 2 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 2 T CB 0.000 68.794 68.868 -0.124 0.000 0.612 3 T N 3.228 117.614 114.554 -0.280 0.000 2.904 3 T HA 0.752 5.103 4.350 0.000 0.000 0.290 3 T C -0.600 173.823 174.700 -0.462 0.000 1.018 3 T CA -0.000 61.971 62.100 -0.214 0.000 1.075 3 T CB 0.265 69.046 68.868 -0.145 0.000 0.986 3 T HN 0.379 nan 8.240 nan 0.000 0.523 4 F N 0.515 120.486 119.950 0.035 0.000 2.608 4 F HA 0.404 4.931 4.527 0.000 0.000 0.309 4 F C 0.308 176.078 175.800 -0.050 0.000 1.103 4 F CA -1.286 56.737 58.000 0.039 0.000 0.954 4 F CB 1.887 41.019 39.000 0.220 0.000 1.267 4 F HN 0.231 nan 8.300 nan 0.000 0.444 5 K N 2.864 123.350 120.400 0.143 0.000 2.154 5 K HA 0.665 4.985 4.320 0.000 0.000 0.264 5 K C -0.944 175.648 176.600 -0.014 0.000 1.008 5 K CA -0.364 55.935 56.287 0.020 0.000 0.937 5 K CB 1.291 33.804 32.500 0.022 0.000 1.002 5 K HN 0.470 nan 8.250 nan 0.000 0.469 6 I N 1.733 122.229 120.570 -0.124 0.000 2.545 6 I HA 0.256 4.427 4.170 0.000 0.000 0.292 6 I C -0.450 175.597 176.117 -0.117 0.000 1.040 6 I CA -0.582 60.575 61.300 -0.239 0.000 1.068 6 I CB 2.039 39.717 38.000 -0.537 0.000 1.251 6 I HN 0.504 nan 8.210 nan 0.000 0.424 7 E N 3.638 123.824 120.200 -0.024 0.000 2.293 7 E HA 0.635 4.986 4.350 0.000 0.000 0.270 7 E C -1.409 175.300 176.600 0.182 0.000 0.879 7 E CA -0.642 55.793 56.400 0.058 0.000 0.756 7 E CB 2.841 32.571 29.700 0.051 0.000 1.208 7 E HN 0.479 nan 8.360 nan 0.000 0.428 8 S N 1.845 117.650 115.700 0.175 0.000 2.550 8 S HA 0.559 5.029 4.470 0.000 0.000 0.270 8 S C -1.683 172.992 174.600 0.125 0.000 1.145 8 S CA -0.783 57.549 58.200 0.220 0.000 0.852 8 S CB 1.570 64.996 63.200 0.378 0.000 1.119 8 S HN 0.525 nan 8.310 nan 0.000 0.465 9 R N 3.433 123.988 120.500 0.092 0.000 2.538 9 R HA 0.663 5.003 4.340 0.000 0.000 0.292 9 R C -1.721 174.620 176.300 0.069 0.000 1.008 9 R CA -0.548 55.600 56.100 0.081 0.000 0.896 9 R CB 0.883 31.227 30.300 0.073 0.000 1.187 9 R HN 0.675 nan 8.270 nan 0.000 0.440 10 I N 4.675 125.285 120.570 0.068 0.000 2.378 10 I HA 0.377 4.547 4.170 0.000 0.000 0.291 10 I C -0.731 175.394 176.117 0.012 0.000 0.992 10 I CA -0.874 60.424 61.300 -0.004 0.000 1.154 10 I CB 1.635 39.681 38.000 0.077 0.000 1.315 10 I HN 0.799 nan 8.210 nan 0.000 0.448 11 H N 3.474 122.443 119.070 -0.168 0.000 2.961 11 H HA 0.947 5.503 4.556 0.000 0.000 0.371 11 H C -0.397 174.655 175.328 -0.460 0.000 1.190 11 H CA -0.663 55.198 56.048 -0.313 0.000 1.138 11 H CB 1.974 31.611 29.762 -0.209 0.000 1.816 11 H HN 0.773 nan 8.280 nan 0.000 0.551 12 G N 1.200 109.614 108.800 -0.643 0.000 2.441 12 G HA2 0.292 4.252 3.960 0.000 0.000 0.222 12 G HA3 0.292 4.252 3.960 0.000 0.000 0.222 12 G C -1.796 172.687 174.900 -0.696 0.000 1.254 12 G CA -0.536 44.229 45.100 -0.558 0.000 0.959 12 G HN 1.219 nan 8.290 nan 0.000 0.474 13 N N -1.665 116.854 118.700 -0.301 0.000 2.710 13 N HA 0.654 5.394 4.740 0.000 0.000 0.257 13 N C -1.661 174.069 175.510 0.367 0.000 1.327 13 N CA -0.795 52.315 53.050 0.100 0.000 0.861 13 N CB 2.114 40.645 38.487 0.073 0.000 1.532 13 N HN 0.955 nan 8.380 nan 0.000 0.499 14 L N 1.387 122.855 121.223 0.410 0.000 2.349 14 L HA 0.574 4.914 4.340 0.000 0.000 0.278 14 L C -0.606 176.384 176.870 0.200 0.000 0.996 14 L CA -0.288 54.650 54.840 0.163 0.000 0.825 14 L CB 0.902 42.766 42.059 -0.325 0.000 1.243 14 L HN 0.777 nan 8.230 nan 0.000 0.412 15 N N 4.008 122.847 118.700 0.231 0.000 2.721 15 N HA -0.212 4.528 4.740 0.000 0.000 0.249 15 N C 0.813 176.423 175.510 0.168 0.000 1.072 15 N CA 1.471 54.659 53.050 0.230 0.000 0.710 15 N CB -1.138 37.505 38.487 0.260 0.000 0.993 15 N HN 1.151 nan 8.380 nan 0.000 0.547 16 G N -1.001 107.893 108.800 0.156 0.000 2.217 16 G HA2 -0.346 3.614 3.960 0.000 0.000 0.246 16 G HA3 -0.346 3.614 3.960 0.000 0.000 0.246 16 G C -0.167 174.804 174.900 0.118 0.000 0.990 16 G CA 0.457 45.625 45.100 0.113 0.000 0.627 16 G HN 0.685 nan 8.290 nan 0.000 0.522 17 E N 1.322 121.624 120.200 0.171 0.000 2.146 17 E HA 0.533 4.883 4.350 0.000 0.000 0.282 17 E C 0.478 177.231 176.600 0.256 0.000 0.989 17 E CA -0.769 55.743 56.400 0.187 0.000 0.799 17 E CB 0.403 30.224 29.700 0.202 0.000 1.088 17 E HN 0.338 nan 8.360 nan 0.000 0.397 18 K N 3.754 124.247 120.400 0.157 0.000 2.355 18 K HA 0.234 4.554 4.320 0.000 0.000 0.270 18 K C -0.422 176.297 176.600 0.200 0.000 1.003 18 K CA 0.083 56.423 56.287 0.088 0.000 0.957 18 K CB 0.361 32.868 32.500 0.011 0.000 0.939 18 K HN 0.397 nan 8.250 nan 0.000 0.482 19 F N -1.297 118.707 119.950 0.090 0.000 2.662 19 F HA 0.563 5.090 4.527 0.000 0.000 0.312 19 F C -1.090 174.748 175.800 0.064 0.000 1.113 19 F CA -1.121 56.921 58.000 0.070 0.000 0.951 19 F CB 1.749 40.809 39.000 0.099 0.000 1.344 19 F HN 0.509 nan 8.300 nan 0.000 0.462 20 E N 1.876 122.193 120.200 0.195 0.000 2.335 20 E HA 0.643 4.993 4.350 0.000 0.000 0.280 20 E C -2.434 174.251 176.600 0.142 0.000 0.918 20 E CA -0.717 55.748 56.400 0.108 0.000 0.765 20 E CB 2.428 32.147 29.700 0.033 0.000 1.218 20 E HN 0.760 nan 8.360 nan 0.000 0.425 21 L N 3.115 124.418 121.223 0.133 0.000 2.388 21 L HA 0.691 5.031 4.340 0.000 0.000 0.264 21 L C -0.824 176.088 176.870 0.070 0.000 0.998 21 L CA -0.925 53.969 54.840 0.091 0.000 0.817 21 L CB 2.021 44.135 42.059 0.092 0.000 1.338 21 L HN 0.463 nan 8.230 nan 0.000 0.414 22 V N -1.371 118.572 119.914 0.049 0.000 3.007 22 V HA 1.125 5.245 4.120 0.000 0.000 0.311 22 V C -0.255 175.864 176.094 0.041 0.000 1.120 22 V CA 0.128 62.455 62.300 0.046 0.000 0.980 22 V CB 1.357 33.199 31.823 0.031 0.000 1.033 22 V HN 1.026 nan 8.190 nan 0.000 0.429 23 G N 0.549 109.377 108.800 0.048 0.000 2.360 23 G HA2 0.843 4.803 3.960 0.000 0.000 0.276 23 G HA3 0.843 4.803 3.960 0.000 0.000 0.276 23 G C -0.271 174.654 174.900 0.042 0.000 1.256 23 G CA 0.199 45.322 45.100 0.038 0.000 0.890 23 G HN 2.292 nan 8.290 nan 0.000 0.486 24 G N -2.657 106.157 108.800 0.024 0.000 2.325 24 G HA2 0.838 4.798 3.960 0.000 0.000 0.295 24 G HA3 0.838 4.798 3.960 0.000 0.000 0.295 24 G C -0.006 174.868 174.900 -0.044 0.000 1.274 24 G CA 1.279 46.376 45.100 -0.005 0.000 0.857 24 G HN 2.449 nan 8.290 nan 0.000 0.499 25 G N -2.152 106.592 108.800 -0.092 0.000 2.512 25 G HA2 0.709 4.669 3.960 0.000 0.000 0.181 25 G HA3 0.709 4.669 3.960 0.000 0.000 0.181 25 G C -1.065 173.737 174.900 -0.164 0.000 1.173 25 G CA 1.010 46.042 45.100 -0.114 0.000 0.988 25 G HN 2.244 nan 8.290 nan 0.000 0.485 26 V N -2.264 117.519 119.914 -0.218 0.000 2.971 26 V HA 0.996 5.116 4.120 0.000 0.000 0.309 26 V C -0.021 175.807 176.094 -0.445 0.000 1.130 26 V CA 0.164 62.309 62.300 -0.258 0.000 0.964 26 V CB 1.434 33.164 31.823 -0.155 0.000 1.029 26 V HN 2.148 nan 8.190 nan 0.000 0.427 27 G N 2.435 110.855 108.800 -0.633 0.000 2.563 27 G HA2 0.833 4.793 3.960 0.000 0.000 0.302 27 G HA3 0.833 4.793 3.960 0.000 0.000 0.302 27 G C -1.136 173.577 174.900 -0.311 0.000 1.301 27 G CA -0.297 44.153 45.100 -1.084 0.000 0.965 27 G HN 1.230 nan 8.290 nan 0.000 0.480 28 E N -0.802 119.402 120.200 0.006 0.000 2.446 28 E HA 0.383 4.733 4.350 0.000 0.000 0.269 28 E C -0.797 176.057 176.600 0.422 0.000 0.977 28 E CA -0.945 55.619 56.400 0.272 0.000 0.854 28 E CB 1.502 31.263 29.700 0.102 0.000 1.545 28 E HN 0.454 nan 8.360 nan 0.000 0.448 29 E N 0.054 120.452 120.200 0.330 0.000 2.383 29 E HA 0.187 4.537 4.350 0.000 0.000 0.257 29 E C 0.468 177.234 176.600 0.277 0.000 1.079 29 E CA 1.030 57.621 56.400 0.319 0.000 0.934 29 E CB -0.553 29.293 29.700 0.242 0.000 0.978 29 E HN 0.822 nan 8.360 nan 0.000 0.462 30 G N 4.310 113.298 108.800 0.313 0.000 2.176 30 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 30 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 30 G C 0.188 175.232 174.900 0.239 0.000 0.979 30 G CA 0.312 45.575 45.100 0.272 0.000 0.641 30 G HN 0.655 nan 8.290 nan 0.000 0.530 31 R N -0.577 120.019 120.500 0.160 0.000 2.604 31 R HA 0.599 4.939 4.340 0.000 0.000 0.261 31 R C -1.557 174.656 176.300 -0.146 0.000 1.080 31 R CA -0.594 55.466 56.100 -0.066 0.000 0.917 31 R CB 1.113 31.349 30.300 -0.105 0.000 1.252 31 R HN 0.868 nan 8.270 nan 0.000 0.456 32 L N 0.012 121.090 121.223 -0.242 0.000 2.424 32 L HA 0.713 5.053 4.340 0.000 0.000 0.258 32 L C -1.378 175.348 176.870 -0.241 0.000 0.995 32 L CA -0.554 54.092 54.840 -0.323 0.000 0.821 32 L CB 2.147 43.986 42.059 -0.366 0.000 1.383 32 L HN 0.716 nan 8.230 nan 0.000 0.410 33 E N 2.258 122.324 120.200 -0.224 0.000 2.272 33 E HA 0.792 5.142 4.350 0.000 0.000 0.269 33 E C -1.407 175.127 176.600 -0.111 0.000 0.877 33 E CA -0.839 55.480 56.400 -0.135 0.000 0.755 33 E CB 3.020 32.652 29.700 -0.114 0.000 1.192 33 E HN 0.827 nan 8.360 nan 0.000 0.422 34 I N 0.913 121.459 120.570 -0.040 0.000 2.827 34 I HA 0.374 4.545 4.170 0.000 0.000 0.298 34 I C -1.714 174.419 176.117 0.028 0.000 1.235 34 I CA -0.554 60.739 61.300 -0.011 0.000 1.021 34 I CB 2.244 40.264 38.000 0.034 0.000 1.259 34 I HN 0.686 nan 8.210 nan 0.000 0.427 35 E N 7.468 127.682 120.200 0.022 0.000 2.256 35 E HA 0.599 4.949 4.350 0.000 0.000 0.268 35 E C -1.477 175.140 176.600 0.028 0.000 0.877 35 E CA -0.791 55.626 56.400 0.028 0.000 0.757 35 E CB 2.789 32.497 29.700 0.013 0.000 1.183 35 E HN 0.493 nan 8.360 nan 0.000 0.418 36 M N 2.196 121.809 119.600 0.023 0.000 2.550 36 M HA 0.407 4.887 4.480 0.000 0.000 0.292 36 M C -1.110 175.185 176.300 -0.008 0.000 1.221 36 M CA -0.878 54.432 55.300 0.017 0.000 0.873 36 M CB 2.860 35.480 32.600 0.033 0.000 1.727 36 M HN 0.353 nan 8.290 nan 0.000 0.459 37 K N -0.100 120.298 120.400 -0.004 0.000 2.375 37 K HA 0.725 5.045 4.320 0.000 0.000 0.249 37 K C -0.688 175.906 176.600 -0.010 0.000 0.942 37 K CA -0.793 55.483 56.287 -0.018 0.000 0.806 37 K CB 1.844 34.337 32.500 -0.012 0.000 1.227 37 K HN 0.692 nan 8.250 nan 0.000 0.430 38 T N -0.244 114.295 114.554 -0.025 0.000 2.868 38 T HA 0.239 4.589 4.350 0.000 0.000 0.292 38 T C -0.216 174.487 174.700 0.005 0.000 1.028 38 T CA -0.667 61.430 62.100 -0.005 0.000 1.059 38 T CB 0.616 69.463 68.868 -0.035 0.000 0.991 38 T HN 0.552 nan 8.240 nan 0.000 0.531 39 K N 1.595 122.008 120.400 0.022 0.000 2.138 39 K HA 0.306 4.626 4.320 0.000 0.000 0.263 39 K C 0.040 176.648 176.600 0.013 0.000 0.965 39 K CA -0.764 55.531 56.287 0.014 0.000 0.868 39 K CB 1.194 33.703 32.500 0.015 0.000 1.083 39 K HN 0.776 nan 8.250 nan 0.000 0.443 40 D N 0.264 120.667 120.400 0.004 0.000 3.737 40 D HA -0.238 4.402 4.640 0.000 0.000 0.202 40 D C -0.089 176.212 176.300 0.000 0.000 1.425 40 D CA 1.997 55.999 54.000 0.003 0.000 2.310 40 D CB -0.447 40.358 40.800 0.009 0.000 1.268 40 D HN 0.750 nan 8.370 nan 0.000 0.410 41 K N 0.459 120.860 120.400 0.002 0.000 2.512 41 K HA 0.645 4.965 4.320 0.000 0.000 0.263 41 K C -3.179 173.403 176.600 -0.031 0.000 0.966 41 K CA -1.564 54.718 56.287 -0.010 0.000 0.851 41 K CB 3.169 35.670 32.500 0.002 0.000 1.395 41 K HN -0.123 nan 8.250 nan 0.000 0.440 42 P HA 0.103 nan 4.420 nan 0.000 0.274 42 P C -0.201 177.009 177.300 -0.150 0.000 1.231 42 P CA -0.445 62.596 63.100 -0.098 0.000 0.790 42 P CB 0.642 32.290 31.700 -0.087 0.000 0.951 43 L N 1.258 122.317 121.223 -0.273 0.000 2.506 43 L HA 0.067 4.407 4.340 0.000 0.000 0.281 43 L C 1.654 178.287 176.870 -0.394 0.000 1.228 43 L CA -0.103 54.437 54.840 -0.500 0.000 0.850 43 L CB -0.013 41.504 42.059 -0.903 0.000 1.110 43 L HN 0.454 nan 8.230 nan 0.000 0.496 44 A N 3.362 125.981 122.820 -0.334 0.000 2.379 44 A HA 0.334 4.654 4.320 0.000 0.000 0.236 44 A C -0.054 177.602 177.584 0.119 0.000 1.272 44 A CA -0.064 51.951 52.037 -0.036 0.000 0.886 44 A CB -0.450 18.626 19.000 0.127 0.000 0.962 44 A HN 0.609 nan 8.150 nan 0.000 0.504 45 F N -4.134 115.775 119.950 -0.069 0.000 2.745 45 F HA 0.663 5.190 4.527 0.000 0.000 0.316 45 F C -0.053 175.604 175.800 -0.238 0.000 1.155 45 F CA -1.310 56.585 58.000 -0.175 0.000 0.937 45 F CB 0.581 39.347 39.000 -0.389 0.000 1.361 45 F HN -0.240 nan 8.300 nan 0.000 0.472 46 S N 3.070 118.753 115.700 -0.029 0.000 2.596 46 S HA 0.151 4.622 4.470 0.000 0.000 0.298 46 S C -1.175 173.378 174.600 -0.079 0.000 1.255 46 S CA -0.753 57.420 58.200 -0.044 0.000 1.083 46 S CB 0.332 63.500 63.200 -0.053 0.000 0.837 46 S HN 0.568 nan 8.310 nan 0.000 0.499 47 P HA -0.108 nan 4.420 nan 0.000 0.220 47 P C 1.041 178.180 177.300 -0.268 0.000 1.148 47 P CA 1.208 64.088 63.100 -0.367 0.000 0.803 47 P CB -0.100 31.308 31.700 -0.486 0.000 0.782 48 F N -0.276 119.670 119.950 -0.008 0.000 2.250 48 F HA -0.116 4.412 4.527 0.000 0.000 0.301 48 F C 2.286 178.152 175.800 0.109 0.000 1.077 48 F CA 0.666 58.738 58.000 0.120 0.000 1.348 48 F CB -1.227 37.758 39.000 -0.026 0.000 1.040 48 F HN -0.130 nan 8.300 nan 0.000 0.509 49 L N -0.217 121.068 121.223 0.102 0.000 2.362 49 L HA -0.081 4.259 4.340 0.000 0.000 0.219 49 L C 1.477 178.483 176.870 0.226 0.000 1.134 49 L CA 1.626 56.550 54.840 0.140 0.000 0.807 49 L CB -0.447 41.527 42.059 -0.141 0.000 0.927 49 L HN 0.156 nan 8.230 nan 0.000 0.447 50 L N -2.135 119.181 121.223 0.155 0.000 2.640 50 L HA 0.123 4.463 4.340 0.000 0.000 0.230 50 L C 2.101 179.072 176.870 0.169 0.000 1.123 50 L CA -0.001 54.916 54.840 0.127 0.000 0.900 50 L CB -0.220 41.847 42.059 0.014 0.000 1.146 50 L HN 0.056 nan 8.230 nan 0.000 0.484 51 S N 0.341 116.195 115.700 0.257 0.000 2.374 51 S HA -0.202 4.268 4.470 0.000 0.000 0.227 51 S C 2.105 176.884 174.600 0.298 0.000 1.037 51 S CA 2.262 60.652 58.200 0.317 0.000 1.024 51 S CB -0.306 63.166 63.200 0.452 0.000 0.861 51 S HN 0.644 nan 8.310 nan 0.000 0.456 52 T N -1.494 113.251 114.554 0.318 0.000 3.085 52 T HA 0.020 4.371 4.350 0.000 0.000 0.263 52 T C 1.726 176.646 174.700 0.367 0.000 1.127 52 T CA 0.811 63.099 62.100 0.313 0.000 1.103 52 T CB -0.755 68.300 68.868 0.312 0.000 0.921 52 T HN 0.403 nan 8.240 nan 0.000 0.510 53 C N 0.807 120.299 119.300 0.321 0.000 2.495 53 C HA 0.440 4.900 4.460 0.000 0.000 0.275 53 C C 1.611 176.778 174.990 0.294 0.000 1.392 53 C CA -0.551 58.645 59.018 0.296 0.000 1.766 53 C CB -1.024 26.794 27.740 0.131 0.000 1.933 53 C HN 0.571 nan 8.230 nan 0.000 0.519 59 Y N -0.630 119.510 120.300 -0.265 0.000 2.403 59 Y HA -0.241 4.309 4.550 0.000 0.000 0.291 59 Y C 1.923 177.502 175.900 -0.534 0.000 1.143 59 Y CA 0.977 58.689 58.100 -0.647 0.000 1.257 59 Y CB -0.164 37.378 38.460 -1.529 0.000 0.984 59 Y HN 0.634 nan 8.280 nan 0.000 0.550 60 H N -1.197 117.730 119.070 -0.239 0.000 2.460 60 H HA -0.176 4.380 4.556 0.000 0.000 0.297 60 H C 0.716 175.839 175.328 -0.342 0.000 1.103 60 H CA 1.287 57.152 56.048 -0.305 0.000 1.292 60 H CB -0.810 28.534 29.762 -0.697 0.000 1.376 60 H HN 0.289 nan 8.280 nan 0.000 0.531 61 F N 0.693 120.844 119.950 0.335 0.000 2.873 61 F HA 0.448 4.975 4.527 0.000 0.000 0.289 61 F C 0.858 176.806 175.800 0.247 0.000 1.206 61 F CA -0.414 57.748 58.000 0.270 0.000 1.401 61 F CB -0.019 39.103 39.000 0.203 0.000 0.996 61 F HN 0.119 nan 8.300 nan 0.000 0.511 62 A N 0.224 123.271 122.820 0.379 0.000 2.306 62 A HA 0.666 4.986 4.320 0.000 0.000 0.330 62 A C 0.172 177.982 177.584 0.376 0.000 1.146 62 A CA -0.609 51.608 52.037 0.301 0.000 0.827 62 A CB 0.599 19.696 19.000 0.162 0.000 1.178 62 A HN 0.253 nan 8.150 nan 0.000 0.490 63 S N 0.568 116.425 115.700 0.263 0.000 2.562 63 S HA 0.751 5.221 4.470 0.000 0.000 0.275 63 S C -0.716 174.020 174.600 0.227 0.000 1.281 63 S CA -0.244 58.129 58.200 0.288 0.000 1.045 63 S CB 0.347 63.669 63.200 0.203 0.000 0.962 63 S HN 0.378 nan 8.310 nan 0.000 0.503 64 F N 2.172 122.199 119.950 0.129 0.000 2.507 64 F HA 0.590 5.117 4.527 0.000 0.000 0.327 64 F C -1.849 174.007 175.800 0.094 0.000 1.068 64 F CA -2.089 55.981 58.000 0.116 0.000 0.965 64 F CB 1.284 40.336 39.000 0.087 0.000 1.192 64 F HN 0.465 nan 8.300 nan 0.000 0.476 65 P HA 0.007 nan 4.420 nan 0.000 0.272 65 P C -0.690 176.695 177.300 0.143 0.000 1.223 65 P CA -0.501 62.691 63.100 0.153 0.000 0.784 65 P CB 0.792 32.564 31.700 0.119 0.000 0.923 66 K N 1.349 121.807 120.400 0.097 0.000 2.484 66 K HA 0.092 4.412 4.320 0.000 0.000 0.280 66 K C 1.134 177.768 176.600 0.057 0.000 1.013 66 K CA 1.297 57.626 56.287 0.070 0.000 1.029 66 K CB -0.630 31.901 32.500 0.050 0.000 0.902 66 K HN 0.858 nan 8.250 nan 0.000 0.481 67 G N 2.815 111.641 108.800 0.043 0.000 2.176 67 G HA2 -0.194 3.766 3.960 0.000 0.000 0.232 67 G HA3 -0.194 3.766 3.960 0.000 0.000 0.232 67 G C -0.158 174.761 174.900 0.031 0.000 0.986 67 G CA 0.311 45.428 45.100 0.029 0.000 0.643 67 G HN 0.642 nan 8.290 nan 0.000 0.522 68 T N 0.793 115.381 114.554 0.057 0.000 2.881 68 T HA 0.527 4.877 4.350 0.000 0.000 0.291 68 T C -0.151 174.535 174.700 -0.024 0.000 0.990 68 T CA -0.496 61.649 62.100 0.076 0.000 0.976 68 T CB 2.282 71.276 68.868 0.210 0.000 0.970 68 T HN 0.467 nan 8.240 nan 0.000 0.438 69 K N 2.628 122.879 120.400 -0.249 0.000 2.202 69 K HA 0.183 4.503 4.320 0.000 0.000 0.264 69 K C 0.465 176.578 176.600 -0.811 0.000 1.010 69 K CA -0.630 55.356 56.287 -0.502 0.000 0.940 69 K CB 0.480 32.453 32.500 -0.879 0.000 0.983 69 K HN 0.494 nan 8.250 nan 0.000 0.475 70 N N 4.769 122.900 118.700 -0.947 0.000 2.406 70 N HA -0.046 4.694 4.740 0.000 0.000 0.274 70 N C 1.122 176.101 175.510 -0.886 0.000 1.249 70 N CA 0.063 52.207 53.050 -1.510 0.000 0.951 70 N CB 0.144 38.243 38.487 -0.646 0.000 1.241 70 N HN 0.649 nan 8.380 nan 0.000 0.485 71 I N 1.581 121.554 120.570 -0.996 0.000 2.454 71 I HA -0.221 3.949 4.170 0.000 0.000 0.254 71 I C 0.733 176.599 176.117 -0.419 0.000 1.156 71 I CA 0.993 61.888 61.300 -0.675 0.000 1.433 71 I CB -0.415 37.009 38.000 -0.960 0.000 1.082 71 I HN 0.311 nan 8.210 nan 0.000 0.432 72 Y N 1.365 121.560 120.300 -0.175 0.000 2.243 72 Y HA 0.044 4.594 4.550 0.000 0.000 0.293 72 Y C 2.530 178.429 175.900 -0.003 0.000 1.124 72 Y CA 0.879 58.885 58.100 -0.155 0.000 1.159 72 Y CB -0.439 37.803 38.460 -0.364 0.000 1.008 72 Y HN 0.043 nan 8.280 nan 0.000 0.527 73 L N -0.623 120.644 121.223 0.074 0.000 2.093 73 L HA -0.237 4.103 4.340 0.000 0.000 0.208 73 L C 2.604 179.449 176.870 -0.042 0.000 1.085 73 L CA 1.419 56.256 54.840 -0.005 0.000 0.755 73 L CB -0.647 41.389 42.059 -0.039 0.000 0.904 73 L HN 0.460 nan 8.230 nan 0.000 0.435 74 H N 0.473 119.471 119.070 -0.120 0.000 2.357 74 H HA -0.141 4.415 4.556 0.000 0.000 0.301 74 H C 2.102 177.414 175.328 -0.028 0.000 1.082 74 H CA 1.554 57.548 56.048 -0.090 0.000 1.342 74 H CB 0.385 30.073 29.762 -0.122 0.000 1.389 74 H HN 0.313 nan 8.280 nan 0.000 0.511 75 A N 1.168 124.016 122.820 0.047 0.000 1.972 75 A HA -0.046 4.275 4.320 0.000 0.000 0.219 75 A C 2.674 180.234 177.584 -0.040 0.000 1.169 75 A CA 1.432 53.539 52.037 0.116 0.000 0.635 75 A CB -0.911 18.381 19.000 0.485 0.000 0.810 75 A HN 0.581 nan 8.150 nan 0.000 0.446 76 A N -0.888 121.830 122.820 -0.170 0.000 1.978 76 A HA -0.092 4.229 4.320 0.000 0.000 0.220 76 A C 2.146 179.404 177.584 -0.543 0.000 1.170 76 A CA 2.181 53.803 52.037 -0.691 0.000 0.636 76 A CB -0.958 17.460 19.000 -0.970 0.000 0.810 76 A HN 0.427 nan 8.150 nan 0.000 0.448 77 T N 0.090 114.440 114.554 -0.339 0.000 3.081 77 T HA 0.055 4.405 4.350 0.000 0.000 0.255 77 T C 0.347 174.928 174.700 -0.199 0.000 1.113 77 T CA 0.490 62.444 62.100 -0.243 0.000 1.082 77 T CB -0.094 68.647 68.868 -0.213 0.000 0.939 77 T HN 0.448 nan 8.240 nan 0.000 0.506 78 N N 0.749 119.324 118.700 -0.208 0.000 2.765 78 N HA 0.375 5.115 4.740 0.000 0.000 0.277 78 N C 0.876 176.374 175.510 -0.021 0.000 1.750 78 N CA 0.296 53.272 53.050 -0.124 0.000 0.827 78 N CB 1.222 39.593 38.487 -0.193 0.000 1.200 78 N HN 0.364 nan 8.380 nan 0.000 0.494 79 G N 0.020 108.824 108.800 0.007 0.000 2.284 79 G HA2 -0.179 3.781 3.960 0.000 0.000 0.230 79 G HA3 -0.179 3.781 3.960 0.000 0.000 0.230 79 G C 0.543 175.505 174.900 0.104 0.000 1.021 79 G CA 0.260 45.397 45.100 0.062 0.000 0.619 79 G HN 1.071 nan 8.290 nan 0.000 0.510 80 G N -1.031 107.840 108.800 0.120 0.000 2.681 80 G HA2 0.442 4.402 3.960 0.000 0.000 0.220 80 G HA3 0.442 4.402 3.960 0.000 0.000 0.220 80 G C -0.254 174.774 174.900 0.214 0.000 1.353 80 G CA 0.591 45.803 45.100 0.187 0.000 0.872 80 G HN 2.374 nan 8.290 nan 0.000 0.557 81 Y N -2.579 117.734 120.300 0.020 0.000 2.656 81 Y HA 0.810 5.361 4.550 0.000 0.000 0.334 81 Y C 0.008 175.880 175.900 -0.046 0.000 1.179 81 Y CA -0.324 57.655 58.100 -0.202 0.000 1.050 81 Y CB 1.033 38.996 38.460 -0.828 0.000 1.308 81 Y HN 1.591 nan 8.280 nan 0.000 0.456 82 T N -0.164 114.396 114.554 0.011 0.000 2.924 82 T HA 0.517 4.867 4.350 0.000 0.000 0.291 82 T C -1.445 173.346 174.700 0.152 0.000 1.045 82 T CA -0.872 61.239 62.100 0.018 0.000 1.015 82 T CB 2.056 70.931 68.868 0.013 0.000 1.103 82 T HN 0.948 nan 8.240 nan 0.000 0.496 83 N N 0.249 119.042 118.700 0.155 0.000 2.295 83 N HA 0.425 5.165 4.740 0.000 0.000 0.293 83 N C -1.525 174.118 175.510 0.221 0.000 1.040 83 N CA -0.547 52.606 53.050 0.171 0.000 0.840 83 N CB 1.965 40.460 38.487 0.014 0.000 1.468 83 N HN 0.686 nan 8.380 nan 0.000 0.478 84 T N 2.720 117.379 114.554 0.175 0.000 2.809 84 T HA 0.353 4.703 4.350 0.000 0.000 0.284 84 T C -0.447 174.348 174.700 0.157 0.000 0.992 84 T CA -0.511 61.679 62.100 0.149 0.000 0.957 84 T CB 1.311 70.232 68.868 0.088 0.000 0.942 84 T HN 0.487 nan 8.240 nan 0.000 0.439 85 R N 2.239 122.846 120.500 0.180 0.000 2.740 85 R HA 0.662 5.003 4.340 0.000 0.000 0.282 85 R C -1.209 175.148 176.300 0.094 0.000 0.969 85 R CA -0.885 55.309 56.100 0.157 0.000 0.918 85 R CB 1.291 31.749 30.300 0.264 0.000 1.175 85 R HN 0.490 nan 8.270 nan 0.000 0.464 86 K N 2.675 123.101 120.400 0.043 0.000 2.541 86 K HA 0.236 4.556 4.320 0.000 0.000 0.250 86 K C -1.445 175.132 176.600 -0.040 0.000 0.950 86 K CA -0.467 55.830 56.287 0.016 0.000 0.805 86 K CB 1.653 34.156 32.500 0.004 0.000 1.166 86 K HN 0.604 nan 8.250 nan 0.000 0.430 87 E N 4.892 125.080 120.200 -0.020 0.000 2.158 87 E HA 0.329 4.679 4.350 0.000 0.000 0.271 87 E C -0.631 175.881 176.600 -0.147 0.000 0.911 87 E CA -0.679 55.650 56.400 -0.117 0.000 0.767 87 E CB 1.953 31.640 29.700 -0.020 0.000 1.120 87 E HN 0.457 nan 8.360 nan 0.000 0.405 88 I N 3.893 124.303 120.570 -0.267 0.000 2.390 88 I HA 0.222 4.392 4.170 0.000 0.000 0.283 88 I C -0.704 175.218 176.117 -0.326 0.000 1.016 88 I CA -0.724 60.447 61.300 -0.215 0.000 1.151 88 I CB 0.372 38.281 38.000 -0.152 0.000 1.293 88 I HN 0.431 nan 8.210 nan 0.000 0.458 89 Y N 4.065 124.257 120.300 -0.181 0.000 2.326 89 Y HA -0.004 4.546 4.550 0.000 0.000 0.333 89 Y C 1.782 177.625 175.900 -0.095 0.000 1.240 89 Y CA -0.279 57.717 58.100 -0.174 0.000 1.365 89 Y CB 0.739 39.108 38.460 -0.152 0.000 1.289 89 Y HN 0.597 nan 8.280 nan 0.000 0.548 90 E N -0.193 120.048 120.200 0.069 0.000 2.333 90 E HA -0.215 4.135 4.350 0.000 0.000 0.198 90 E C 0.237 176.935 176.600 0.164 0.000 1.007 90 E CA 1.508 57.969 56.400 0.102 0.000 0.845 90 E CB -0.199 29.579 29.700 0.130 0.000 0.766 90 E HN 0.743 nan 8.360 nan 0.000 0.507 91 D N -0.540 120.020 120.400 0.268 0.000 2.388 91 D HA 0.136 4.776 4.640 0.000 0.000 0.221 91 D C 1.251 177.604 176.300 0.088 0.000 1.133 91 D CA 0.281 54.402 54.000 0.202 0.000 0.831 91 D CB 0.498 41.460 40.800 0.270 0.000 0.962 91 D HN 0.324 nan 8.370 nan 0.000 0.502 92 G N -0.488 108.325 108.800 0.022 0.000 2.234 92 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 92 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 92 G C 0.752 175.498 174.900 -0.257 0.000 0.997 92 G CA -0.090 44.968 45.100 -0.070 0.000 0.623 92 G HN 0.790 nan 8.290 nan 0.000 0.514 93 G N 0.187 108.705 108.800 -0.470 0.000 2.353 93 G HA2 0.455 4.415 3.960 0.000 0.000 0.239 93 G HA3 0.455 4.415 3.960 0.000 0.000 0.239 93 G C -0.082 174.247 174.900 -0.951 0.000 1.295 93 G CA 0.251 44.462 45.100 -1.482 0.000 0.884 93 G HN 0.794 nan 8.290 nan 0.000 0.537 94 I N 1.748 121.767 120.570 -0.919 0.000 2.466 94 I HA 0.260 4.430 4.170 0.000 0.000 0.289 94 I C -0.882 175.121 176.117 -0.190 0.000 1.026 94 I CA -0.801 60.228 61.300 -0.451 0.000 1.078 94 I CB 2.117 39.778 38.000 -0.565 0.000 1.249 94 I HN 0.225 nan 8.210 nan 0.000 0.429 95 L N 6.748 128.027 121.223 0.093 0.000 2.325 95 L HA 0.460 4.800 4.340 0.000 0.000 0.281 95 L C -0.647 176.292 176.870 0.116 0.000 1.004 95 L CA -0.006 54.950 54.840 0.193 0.000 0.823 95 L CB 1.364 43.628 42.059 0.342 0.000 1.236 95 L HN 0.500 nan 8.230 nan 0.000 0.415 96 E N 3.991 124.253 120.200 0.103 0.000 2.165 96 E HA 0.618 4.968 4.350 0.000 0.000 0.266 96 E C -1.362 175.252 176.600 0.024 0.000 0.889 96 E CA -0.603 55.843 56.400 0.076 0.000 0.756 96 E CB 2.234 31.992 29.700 0.098 0.000 1.131 96 E HN 0.326 nan 8.360 nan 0.000 0.411 97 V N 2.855 122.770 119.914 0.002 0.000 2.656 97 V HA 0.411 4.531 4.120 0.000 0.000 0.307 97 V C -0.652 175.346 176.094 -0.159 0.000 1.051 97 V CA -1.041 61.174 62.300 -0.142 0.000 0.893 97 V CB 2.041 33.759 31.823 -0.174 0.000 0.999 97 V HN 0.577 nan 8.190 nan 0.000 0.426 98 N N 2.239 120.745 118.700 -0.325 0.000 2.399 98 N HA 0.648 5.389 4.740 0.000 0.000 0.280 98 N C -1.611 173.646 175.510 -0.422 0.000 1.008 98 N CA -0.351 52.569 53.050 -0.217 0.000 0.894 98 N CB 1.114 39.512 38.487 -0.148 0.000 1.273 98 N HN 0.448 nan 8.380 nan 0.000 0.486 99 F N 2.116 121.923 119.950 -0.239 0.000 2.427 99 F HA 0.546 5.073 4.527 0.000 0.000 0.346 99 F C 0.645 176.117 175.800 -0.546 0.000 1.120 99 F CA -0.629 57.105 58.000 -0.443 0.000 1.033 99 F CB 1.420 40.157 39.000 -0.439 0.000 1.126 99 F HN 0.161 nan 8.300 nan 0.000 0.462 100 R N 2.642 122.815 120.500 -0.544 0.000 2.686 100 R HA 0.614 4.954 4.340 0.000 0.000 0.286 100 R C -1.699 174.147 176.300 -0.757 0.000 0.969 100 R CA -1.012 54.802 56.100 -0.477 0.000 0.898 100 R CB 2.121 32.272 30.300 -0.248 0.000 1.183 100 R HN 0.555 nan 8.270 nan 0.000 0.456 101 Y N -0.259 119.897 120.300 -0.241 0.000 2.536 101 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 101 Y C 0.262 175.923 175.900 -0.398 0.000 1.000 101 Y CA -0.807 57.084 58.100 -0.349 0.000 1.051 101 Y CB 2.586 40.749 38.460 -0.494 0.000 1.259 101 Y HN 0.534 nan 8.280 nan 0.000 0.468 102 T N -1.562 112.795 114.554 -0.328 0.000 2.893 102 T HA 0.676 5.026 4.350 0.000 0.000 0.293 102 T C -1.488 172.942 174.700 -0.450 0.000 1.027 102 T CA -0.961 60.982 62.100 -0.262 0.000 0.988 102 T CB 0.960 69.772 68.868 -0.093 0.000 1.043 102 T HN 0.400 nan 8.240 nan 0.000 0.461 103 Y N 0.382 120.713 120.300 0.052 0.000 2.409 103 Y HA 0.708 5.258 4.550 0.000 0.000 0.339 103 Y C 0.731 176.667 175.900 0.060 0.000 1.033 103 Y CA -0.939 57.181 58.100 0.034 0.000 1.094 103 Y CB 1.862 40.323 38.460 0.003 0.000 1.210 103 Y HN 0.735 nan 8.280 nan 0.000 0.456 104 E N 0.777 121.105 120.200 0.213 0.000 2.431 104 E HA 0.303 4.653 4.350 0.000 0.000 0.268 104 E C -1.675 175.079 176.600 0.257 0.000 0.953 104 E CA -1.317 55.206 56.400 0.204 0.000 0.810 104 E CB 2.011 31.802 29.700 0.152 0.000 1.369 104 E HN 0.437 nan 8.360 nan 0.000 0.440 105 F N 2.770 122.790 119.950 0.117 0.000 2.571 105 F HA 0.011 4.538 4.527 0.001 0.000 0.384 105 F C 1.245 177.140 175.800 0.158 0.000 1.058 105 F CA 0.743 58.819 58.000 0.126 0.000 1.200 105 F CB -0.343 38.709 39.000 0.087 0.000 1.077 105 F HN 0.605 nan 8.300 nan 0.000 0.558 106 N N 3.263 121.784 118.700 -0.297 0.000 2.713 106 N HA -0.301 4.439 4.740 0.000 0.000 0.251 106 N C -0.658 174.959 175.510 0.178 0.000 1.117 106 N CA 1.025 54.016 53.050 -0.098 0.000 0.770 106 N CB -0.584 37.685 38.487 -0.363 0.000 1.137 106 N HN 0.716 nan 8.380 nan 0.000 0.566 107 K N 0.777 121.282 120.400 0.176 0.000 2.501 107 K HA 0.535 4.855 4.320 0.000 0.000 0.252 107 K C -1.134 175.517 176.600 0.084 0.000 0.934 107 K CA -0.677 55.691 56.287 0.135 0.000 0.797 107 K CB 1.384 33.942 32.500 0.097 0.000 1.270 107 K HN 0.116 nan 8.250 nan 0.000 0.431 108 I N 5.680 126.266 120.570 0.027 0.000 2.378 108 I HA 0.384 4.554 4.170 0.000 0.000 0.291 108 I C -0.449 175.701 176.117 0.055 0.000 0.992 108 I CA -0.928 60.343 61.300 -0.048 0.000 1.154 108 I CB 1.526 39.452 38.000 -0.123 0.000 1.315 108 I HN 0.491 nan 8.210 nan 0.000 0.448 109 I N 5.310 125.900 120.570 0.034 0.000 2.355 109 I HA 0.410 4.581 4.170 0.000 0.000 0.288 109 I C 0.575 176.779 176.117 0.144 0.000 0.999 109 I CA -0.396 60.966 61.300 0.104 0.000 1.163 109 I CB 1.750 39.762 38.000 0.020 0.000 1.316 109 I HN 0.609 nan 8.210 nan 0.000 0.454 110 G N 3.418 112.382 108.800 0.273 0.000 2.367 110 G HA2 0.395 4.355 3.960 0.000 0.000 0.314 110 G HA3 0.395 4.355 3.960 0.000 0.000 0.314 110 G C -1.256 173.584 174.900 -0.101 0.000 1.130 110 G CA -0.152 44.939 45.100 -0.015 0.000 0.864 110 G HN 0.569 nan 8.290 nan 0.000 0.486 111 D N 1.234 121.475 120.400 -0.264 0.000 2.462 111 D HA 0.397 5.037 4.640 0.000 0.000 0.245 111 D C -0.695 175.431 176.300 -0.290 0.000 1.122 111 D CA -0.340 53.560 54.000 -0.166 0.000 0.864 111 D CB 1.587 42.310 40.800 -0.128 0.000 1.098 111 D HN 0.121 nan 8.370 nan 0.000 0.541 112 V N 4.065 123.799 119.914 -0.300 0.000 2.378 112 V HA 0.368 4.488 4.120 0.000 0.000 0.288 112 V C 0.106 175.783 176.094 -0.694 0.000 1.016 112 V CA -0.928 61.051 62.300 -0.535 0.000 0.840 112 V CB 1.485 33.001 31.823 -0.513 0.000 0.994 112 V HN 0.526 nan 8.190 nan 0.000 0.431 113 E N 3.815 123.605 120.200 -0.684 0.000 2.109 113 E HA 0.452 4.802 4.350 0.000 0.000 0.278 113 E C -1.136 175.194 176.600 -0.449 0.000 0.954 113 E CA -0.404 55.569 56.400 -0.712 0.000 0.779 113 E CB 1.332 30.781 29.700 -0.418 0.000 1.093 113 E HN 0.794 nan 8.360 nan 0.000 0.401 114 C N 7.623 126.705 119.300 -0.363 0.000 2.322 114 C HA 0.580 5.040 4.460 0.000 0.000 0.324 114 C C -1.107 173.867 174.990 -0.028 0.000 1.249 114 C CA -0.688 58.248 59.018 -0.136 0.000 1.453 114 C CB -0.301 27.449 27.740 0.017 0.000 2.145 114 C HN 0.647 nan 8.230 nan 0.000 0.466 115 I N 6.218 126.807 120.570 0.033 0.000 2.410 115 I HA 0.478 4.648 4.170 0.000 0.000 0.286 115 I C 0.703 176.935 176.117 0.192 0.000 1.009 115 I CA -0.016 61.348 61.300 0.108 0.000 1.111 115 I CB 0.872 38.931 38.000 0.098 0.000 1.262 115 I HN 0.899 nan 8.210 nan 0.000 0.443 116 G N 5.492 114.422 108.800 0.216 0.000 2.416 116 G HA2 0.722 4.683 3.960 0.000 0.000 0.329 116 G HA3 0.722 4.683 3.960 0.000 0.000 0.329 116 G C -1.061 174.031 174.900 0.319 0.000 1.173 116 G CA -0.233 45.015 45.100 0.246 0.000 0.929 116 G HN 0.815 nan 8.290 nan 0.000 0.475 117 H N -1.823 117.410 119.070 0.272 0.000 3.042 117 H HA 0.592 5.148 4.556 0.000 0.000 0.346 117 H C 0.583 175.959 175.328 0.080 0.000 1.294 117 H CA -0.451 55.710 56.048 0.188 0.000 1.141 117 H CB 1.347 31.170 29.762 0.100 0.000 1.872 117 H HN 1.558 nan 8.280 nan 0.000 0.541 118 G N -0.242 108.677 108.800 0.198 0.000 2.159 118 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 118 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 118 G C -0.361 174.525 174.900 -0.024 0.000 0.977 118 G CA 0.131 45.266 45.100 0.058 0.000 0.652 118 G HN 0.520 nan 8.290 nan 0.000 0.531 119 F N 3.231 123.234 119.950 0.089 0.000 2.471 119 F HA 0.375 4.902 4.527 0.000 0.000 0.365 119 F C -0.651 175.285 175.800 0.226 0.000 1.095 119 F CA -1.625 56.440 58.000 0.108 0.000 1.174 119 F CB 0.799 39.802 39.000 0.005 0.000 1.105 119 F HN -0.047 nan 8.300 nan 0.000 0.535 120 P HA 0.002 nan 4.420 nan 0.000 0.272 120 P C 0.453 177.938 177.300 0.308 0.000 1.230 120 P CA -0.077 63.160 63.100 0.228 0.000 0.788 120 P CB 1.074 32.861 31.700 0.145 0.000 0.949 121 S N 0.940 116.733 115.700 0.156 0.000 2.442 121 S HA -0.172 4.298 4.470 0.000 0.000 0.236 121 S C 1.273 175.965 174.600 0.153 0.000 1.007 121 S CA 0.900 59.137 58.200 0.061 0.000 0.965 121 S CB -0.675 62.497 63.200 -0.047 0.000 0.773 121 S HN 0.419 nan 8.310 nan 0.000 0.504 122 Q N 1.404 121.288 119.800 0.141 0.000 2.246 122 Q HA 0.370 4.710 4.340 0.000 0.000 0.202 122 Q C 0.381 176.434 176.000 0.089 0.000 0.883 122 Q CA -0.036 55.827 55.803 0.101 0.000 0.952 122 Q CB 0.038 28.807 28.738 0.052 0.000 1.078 122 Q HN 0.554 nan 8.270 nan 0.000 0.493 123 S N 1.910 117.708 115.700 0.164 0.000 2.560 123 S HA 0.053 4.523 4.470 0.000 0.000 0.284 123 S C -1.482 173.009 174.600 -0.181 0.000 1.327 123 S CA -1.073 57.118 58.200 -0.015 0.000 1.055 123 S CB 0.795 64.030 63.200 0.058 0.000 0.868 123 S HN -0.018 nan 8.310 nan 0.000 0.506 124 P HA -0.143 nan 4.420 nan 0.000 0.217 124 P C 1.268 178.356 177.300 -0.354 0.000 1.148 124 P CA 1.213 64.063 63.100 -0.417 0.000 0.828 124 P CB -0.229 31.069 31.700 -0.671 0.000 0.783 125 I N -5.917 114.366 120.570 -0.479 0.000 2.756 125 I HA -0.109 4.061 4.170 0.000 0.000 0.262 125 I C 1.171 176.989 176.117 -0.498 0.000 1.225 125 I CA 1.581 62.552 61.300 -0.548 0.000 1.472 125 I CB -0.828 36.660 38.000 -0.853 0.000 1.094 125 I HN -0.154 nan 8.210 nan 0.000 0.454 126 F N 1.095 120.992 119.950 -0.088 0.000 2.678 126 F HA 0.329 4.857 4.527 0.000 0.000 0.305 126 F C 1.698 177.468 175.800 -0.051 0.000 1.090 126 F CA -0.248 57.725 58.000 -0.045 0.000 1.272 126 F CB 0.303 39.287 39.000 -0.027 0.000 1.060 126 F HN -0.121 nan 8.300 nan 0.000 0.576 127 K N -0.135 120.292 120.400 0.045 0.000 2.413 127 K HA 0.062 4.382 4.320 0.000 0.000 0.204 127 K C -0.464 176.126 176.600 -0.016 0.000 1.041 127 K CA 0.084 56.380 56.287 0.016 0.000 1.082 127 K CB 0.384 32.879 32.500 -0.010 0.000 0.871 127 K HN -0.024 nan 8.250 nan 0.000 0.535 128 D N 1.429 121.814 120.400 -0.025 0.000 2.811 128 D HA -0.133 4.507 4.640 0.000 0.000 0.231 128 D C 0.713 176.986 176.300 -0.045 0.000 1.157 128 D CA 1.710 55.698 54.000 -0.019 0.000 0.716 128 D CB -1.293 39.509 40.800 0.004 0.000 1.077 128 D HN 0.465 nan 8.370 nan 0.000 0.428 129 T N -3.029 111.474 114.554 -0.085 0.000 3.060 129 T HA 0.273 4.623 4.350 0.000 0.000 0.249 129 T C 1.151 175.765 174.700 -0.143 0.000 1.079 129 T CA -0.295 61.746 62.100 -0.098 0.000 1.013 129 T CB 0.574 69.385 68.868 -0.095 0.000 0.975 129 T HN 0.245 nan 8.240 nan 0.000 0.518 130 I N 3.098 123.548 120.570 -0.200 0.000 2.416 130 I HA 0.171 4.341 4.170 0.000 0.000 0.288 130 I C 1.382 177.166 176.117 -0.555 0.000 1.051 130 I CA -0.534 60.565 61.300 -0.334 0.000 1.375 130 I CB 1.726 39.455 38.000 -0.451 0.000 1.407 130 I HN 0.064 nan 8.210 nan 0.000 0.516 131 V N 2.910 122.523 119.914 -0.502 0.000 3.621 131 V HA 0.297 4.418 4.120 0.000 0.000 0.263 131 V C 0.307 176.022 176.094 -0.632 0.000 1.272 131 V CA 0.396 62.394 62.300 -0.504 0.000 1.080 131 V CB -0.577 31.132 31.823 -0.190 0.000 0.816 131 V HN 0.882 nan 8.190 nan 0.000 0.451 132 K N -0.790 119.294 120.400 -0.526 0.000 2.685 132 K HA 0.452 4.772 4.320 0.000 0.000 0.290 132 K C -1.445 175.272 176.600 0.194 0.000 1.018 132 K CA -0.373 55.843 56.287 -0.118 0.000 0.860 132 K CB 1.283 33.813 32.500 0.049 0.000 1.498 132 K HN -0.027 nan 8.250 nan 0.000 0.390 133 S N 0.832 116.746 115.700 0.358 0.000 2.508 133 S HA 0.426 4.896 4.470 0.000 0.000 0.284 133 S C -0.241 174.458 174.600 0.165 0.000 1.192 133 S CA -0.689 57.697 58.200 0.311 0.000 1.070 133 S CB 0.660 64.043 63.200 0.305 0.000 1.004 133 S HN 0.546 nan 8.310 nan 0.000 0.493 134 C N 3.753 123.108 119.300 0.092 0.000 2.382 134 C HA 0.535 4.995 4.460 0.000 0.000 0.363 134 C C -1.896 173.093 174.990 -0.002 0.000 1.213 134 C CA -1.353 57.709 59.018 0.072 0.000 2.363 134 C CB -0.009 27.779 27.740 0.079 0.000 2.397 134 C HN 0.620 nan 8.230 nan 0.000 0.573 135 P HA 0.317 nan 4.420 nan 0.000 0.272 135 P C -0.432 176.762 177.300 -0.176 0.000 1.230 135 P CA 0.209 63.237 63.100 -0.120 0.000 0.788 135 P CB 0.438 32.080 31.700 -0.096 0.000 0.949 136 T N -2.392 111.985 114.554 -0.296 0.000 2.906 136 T HA 0.645 4.995 4.350 0.000 0.000 0.295 136 T C -0.977 173.531 174.700 -0.321 0.000 1.075 136 T CA -0.765 61.166 62.100 -0.282 0.000 1.005 136 T CB 1.037 69.663 68.868 -0.403 0.000 1.136 136 T HN 0.041 nan 8.240 nan 0.000 0.498 137 V N 2.023 121.828 119.914 -0.180 0.000 2.409 137 V HA 0.445 4.565 4.120 0.000 0.000 0.290 137 V C -0.795 175.275 176.094 -0.040 0.000 1.017 137 V CA -0.714 61.558 62.300 -0.048 0.000 0.841 137 V CB 1.300 33.173 31.823 0.084 0.000 1.003 137 V HN 1.092 nan 8.190 nan 0.000 0.426 138 D N 3.912 124.244 120.400 -0.113 0.000 2.256 138 D HA 0.399 5.040 4.640 0.000 0.000 0.250 138 D C -0.572 175.806 176.300 0.130 0.000 1.093 138 D CA -0.271 53.718 54.000 -0.019 0.000 0.882 138 D CB 1.762 42.421 40.800 -0.235 0.000 1.185 138 D HN 0.403 nan 8.370 nan 0.000 0.437 139 L N 4.298 125.617 121.223 0.160 0.000 2.264 139 L HA 0.458 4.798 4.340 0.000 0.000 0.289 139 L C -0.979 175.842 176.870 -0.083 0.000 1.044 139 L CA -0.145 54.683 54.840 -0.020 0.000 0.807 139 L CB 0.690 42.789 42.059 0.067 0.000 1.192 139 L HN 0.466 nan 8.230 nan 0.000 0.425 140 M N 6.737 126.212 119.600 -0.209 0.000 2.227 140 M HA 0.455 4.935 4.480 0.000 0.000 0.335 140 M C -1.193 175.056 176.300 -0.085 0.000 1.053 140 M CA -0.340 54.916 55.300 -0.073 0.000 0.973 140 M CB 1.625 34.236 32.600 0.017 0.000 1.623 140 M HN 0.465 nan 8.290 nan 0.000 0.434 141 L N 5.786 127.002 121.223 -0.012 0.000 2.343 141 L HA 0.506 4.846 4.340 0.000 0.000 0.278 141 L C -2.170 174.727 176.870 0.045 0.000 0.996 141 L CA -1.906 52.925 54.840 -0.015 0.000 0.831 141 L CB 1.841 43.885 42.059 -0.026 0.000 1.232 141 L HN 0.373 nan 8.230 nan 0.000 0.413 142 P HA 0.096 nan 4.420 nan 0.000 0.275 142 P C 0.021 177.340 177.300 0.031 0.000 1.276 142 P CA -0.343 62.802 63.100 0.075 0.000 0.782 142 P CB 1.270 33.032 31.700 0.102 0.000 0.851 143 M N 1.964 121.586 119.600 0.037 0.000 2.121 143 M HA 0.009 4.489 4.480 0.000 0.000 0.250 143 M C 1.544 177.856 176.300 0.019 0.000 1.120 143 M CA 1.433 56.749 55.300 0.027 0.000 1.141 143 M CB -1.592 31.032 32.600 0.039 0.000 1.254 143 M HN 0.369 nan 8.290 nan 0.000 0.433 144 S N -0.868 114.848 115.700 0.027 0.000 2.623 144 S HA 0.551 5.021 4.470 0.000 0.000 0.287 144 S C 1.256 175.858 174.600 0.003 0.000 1.123 144 S CA -0.199 58.011 58.200 0.017 0.000 1.016 144 S CB 0.253 63.470 63.200 0.027 0.000 1.233 144 S HN 0.414 nan 8.310 nan 0.000 0.512 145 G N 0.353 109.150 108.800 -0.004 0.000 2.534 145 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 145 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 145 G C 0.824 175.696 174.900 -0.047 0.000 1.128 145 G CA 0.616 45.698 45.100 -0.031 0.000 0.784 145 G HN 0.946 nan 8.290 nan 0.000 0.542 146 N N -1.629 117.080 118.700 0.013 0.000 2.160 146 N HA 0.246 4.986 4.740 0.000 0.000 0.226 146 N C -0.367 175.272 175.510 0.215 0.000 1.256 146 N CA -0.466 52.635 53.050 0.085 0.000 0.890 146 N CB 0.613 39.183 38.487 0.138 0.000 1.116 146 N HN -0.031 nan 8.380 nan 0.000 0.517 147 I N 1.851 122.503 120.570 0.137 0.000 2.465 147 I HA 0.447 4.617 4.170 0.000 0.000 0.291 147 I C -0.578 175.626 176.117 0.145 0.000 1.014 147 I CA -0.854 60.554 61.300 0.180 0.000 1.093 147 I CB 1.952 40.023 38.000 0.119 0.000 1.267 147 I HN 0.119 nan 8.210 nan 0.000 0.431 148 I N 4.554 125.246 120.570 0.203 0.000 2.436 148 I HA 0.511 4.681 4.170 0.000 0.000 0.289 148 I C 0.035 176.234 176.117 0.137 0.000 1.010 148 I CA -0.684 60.709 61.300 0.155 0.000 1.098 148 I CB 2.210 40.316 38.000 0.177 0.000 1.266 148 I HN 0.623 nan 8.210 nan 0.000 0.434 149 A N 4.902 127.778 122.820 0.094 0.000 2.271 149 A HA 0.683 5.003 4.320 0.000 0.000 0.317 149 A C -0.139 177.486 177.584 0.068 0.000 1.245 149 A CA -0.390 51.692 52.037 0.076 0.000 0.857 149 A CB 0.974 20.003 19.000 0.048 0.000 1.175 149 A HN 0.697 nan 8.150 nan 0.000 0.512 150 S N 1.884 117.635 115.700 0.085 0.000 2.568 150 S HA 0.862 5.332 4.470 0.000 0.000 0.302 150 S C -0.389 174.254 174.600 0.071 0.000 1.082 150 S CA -0.078 58.181 58.200 0.098 0.000 1.009 150 S CB 1.746 65.035 63.200 0.149 0.000 1.069 150 S HN 1.687 nan 8.310 nan 0.000 0.500 151 S N 1.476 117.239 115.700 0.104 0.000 2.535 151 S HA 0.763 5.233 4.470 0.000 0.000 0.272 151 S C -1.875 172.790 174.600 0.109 0.000 1.149 151 S CA -0.670 57.519 58.200 -0.018 0.000 0.888 151 S CB 0.831 64.016 63.200 -0.025 0.000 1.110 151 S HN 1.604 nan 8.310 nan 0.000 0.463 152 Y N 0.004 120.289 120.300 -0.025 0.000 2.732 152 Y HA 0.757 5.307 4.550 0.000 0.000 0.342 152 Y C -0.874 174.981 175.900 -0.074 0.000 1.203 152 Y CA -0.984 57.094 58.100 -0.036 0.000 1.092 152 Y CB 0.376 38.818 38.460 -0.030 0.000 1.345 152 Y HN 0.819 nan 8.280 nan 0.000 0.458 153 A N 2.210 125.081 122.820 0.085 0.000 2.303 153 A HA 0.909 5.230 4.320 0.000 0.000 0.317 153 A C -0.468 177.152 177.584 0.060 0.000 1.149 153 A CA -0.788 51.232 52.037 -0.029 0.000 0.822 153 A CB 0.852 19.821 19.000 -0.053 0.000 1.131 153 A HN 0.953 nan 8.150 nan 0.000 0.493 154 R N 0.547 121.011 120.500 -0.060 0.000 2.795 154 R HA 0.839 5.179 4.340 0.000 0.000 0.275 154 R C -0.949 175.238 176.300 -0.189 0.000 0.981 154 R CA -0.434 55.618 56.100 -0.080 0.000 0.917 154 R CB 1.981 32.240 30.300 -0.068 0.000 1.202 154 R HN 1.011 nan 8.270 nan 0.000 0.469 155 A N 2.762 125.473 122.820 -0.183 0.000 2.449 155 A HA 0.700 5.020 4.320 0.000 0.000 0.302 155 A C -1.546 176.007 177.584 -0.052 0.000 1.048 155 A CA -0.793 51.191 52.037 -0.089 0.000 0.708 155 A CB 1.179 20.160 19.000 -0.033 0.000 1.274 155 A HN 0.608 nan 8.150 nan 0.000 0.410 156 F N 0.819 120.923 119.950 0.257 0.000 2.450 156 F HA 0.497 5.024 4.527 0.000 0.000 0.332 156 F C 0.739 176.695 175.800 0.260 0.000 1.093 156 F CA -0.225 57.915 58.000 0.234 0.000 1.003 156 F CB 1.907 41.060 39.000 0.256 0.000 1.151 156 F HN 0.681 nan 8.300 nan 0.000 0.474 157 Q N 3.937 123.935 119.800 0.329 0.000 2.241 157 Q HA 0.541 4.881 4.340 0.000 0.000 0.254 157 Q C -1.269 174.706 176.000 -0.041 0.000 0.917 157 Q CA -0.585 55.259 55.803 0.069 0.000 0.919 157 Q CB 1.271 30.015 28.738 0.010 0.000 1.237 157 Q HN 0.672 nan 8.270 nan 0.000 0.434 158 L N 2.907 124.053 121.223 -0.128 0.000 2.400 158 L HA 0.333 4.673 4.340 0.000 0.000 0.264 158 L C 1.263 178.050 176.870 -0.137 0.000 1.061 158 L CA -0.726 54.045 54.840 -0.116 0.000 0.799 158 L CB 0.682 42.691 42.059 -0.083 0.000 1.240 158 L HN 0.746 nan 8.230 nan 0.000 0.461 159 K N 0.522 120.855 120.400 -0.110 0.000 2.228 159 K HA -0.197 4.124 4.320 0.000 0.000 0.205 159 K C 0.823 177.372 176.600 -0.084 0.000 1.045 159 K CA 1.829 58.063 56.287 -0.088 0.000 0.931 159 K CB -0.120 32.340 32.500 -0.067 0.000 0.727 159 K HN 0.674 nan 8.250 nan 0.000 0.458 160 D N -1.469 118.875 120.400 -0.093 0.000 2.342 160 D HA 0.067 4.707 4.640 0.000 0.000 0.221 160 D C 0.998 177.226 176.300 -0.121 0.000 1.101 160 D CA 0.581 54.530 54.000 -0.085 0.000 0.837 160 D CB 0.338 41.099 40.800 -0.065 0.000 0.938 160 D HN 0.242 nan 8.370 nan 0.000 0.508 161 G N 0.297 108.989 108.800 -0.179 0.000 2.199 161 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 161 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 161 G C 0.542 175.138 174.900 -0.505 0.000 0.982 161 G CA 0.527 45.465 45.100 -0.270 0.000 0.632 161 G HN 0.820 nan 8.290 nan 0.000 0.529 162 S N -0.335 115.137 115.700 -0.380 0.000 2.634 162 S HA 0.779 5.249 4.470 0.000 0.000 0.261 162 S C -0.079 174.177 174.600 -0.572 0.000 1.271 162 S CA -0.388 57.582 58.200 -0.384 0.000 0.985 162 S CB 1.118 64.256 63.200 -0.103 0.000 0.968 162 S HN 0.541 nan 8.310 nan 0.000 0.568 163 F N -0.101 119.914 119.950 0.108 0.000 2.522 163 F HA 0.520 5.047 4.527 0.000 0.000 0.324 163 F C -0.560 175.392 175.800 0.254 0.000 1.077 163 F CA -1.002 57.093 58.000 0.157 0.000 0.944 163 F CB 1.422 40.487 39.000 0.109 0.000 1.175 163 F HN 0.666 nan 8.300 nan 0.000 0.468 164 Y N 2.402 122.916 120.300 0.358 0.000 2.338 164 Y HA 0.519 5.070 4.550 0.000 0.000 0.328 164 Y C -0.293 175.841 175.900 0.389 0.000 0.965 164 Y CA -1.336 56.965 58.100 0.335 0.000 1.208 164 Y CB 0.877 39.530 38.460 0.321 0.000 1.132 164 Y HN 0.703 nan 8.280 nan 0.000 0.469 165 T N 2.379 116.976 114.554 0.072 0.000 2.950 165 T HA 0.990 5.340 4.350 0.000 0.000 0.288 165 T C -0.621 173.892 174.700 -0.311 0.000 1.035 165 T CA -0.470 61.571 62.100 -0.099 0.000 1.028 165 T CB 1.855 70.702 68.868 -0.035 0.000 1.109 165 T HN 0.998 nan 8.240 nan 0.000 0.514 166 A N 0.856 123.417 122.820 -0.432 0.000 2.587 166 A HA 0.731 5.052 4.320 0.000 0.000 0.293 166 A C -1.120 176.219 177.584 -0.408 0.000 1.087 166 A CA -0.885 50.759 52.037 -0.654 0.000 0.692 166 A CB 1.586 19.753 19.000 -1.389 0.000 1.291 166 A HN 0.736 nan 8.150 nan 0.000 0.407 167 E N 0.700 120.682 120.200 -0.363 0.000 2.151 167 E HA 0.540 4.890 4.350 0.000 0.000 0.275 167 E C -1.129 175.271 176.600 -0.332 0.000 0.936 167 E CA -0.360 55.874 56.400 -0.277 0.000 0.777 167 E CB 1.909 31.495 29.700 -0.191 0.000 1.108 167 E HN 0.383 nan 8.360 nan 0.000 0.401 168 V N 3.177 122.834 119.914 -0.428 0.000 2.628 168 V HA 0.468 4.588 4.120 0.000 0.000 0.306 168 V C -0.072 175.744 176.094 -0.464 0.000 1.045 168 V CA -0.827 61.169 62.300 -0.507 0.000 0.905 168 V CB 2.059 33.398 31.823 -0.805 0.000 0.997 168 V HN 0.457 nan 8.190 nan 0.000 0.436 169 K N 3.154 123.396 120.400 -0.263 0.000 2.422 169 K HA 0.570 4.890 4.320 0.000 0.000 0.251 169 K C -1.281 175.292 176.600 -0.046 0.000 0.933 169 K CA -0.842 55.358 56.287 -0.144 0.000 0.798 169 K CB 2.273 34.724 32.500 -0.081 0.000 1.238 169 K HN 0.634 nan 8.250 nan 0.000 0.428 170 N N 1.893 120.608 118.700 0.024 0.000 2.238 170 N HA 0.231 4.971 4.740 0.000 0.000 0.302 170 N C -1.484 174.095 175.510 0.115 0.000 1.072 170 N CA -0.644 52.474 53.050 0.114 0.000 0.792 170 N CB 1.991 40.606 38.487 0.213 0.000 1.425 170 N HN 0.514 nan 8.380 nan 0.000 0.478 171 N N 2.698 121.474 118.700 0.125 0.000 2.524 171 N HA 0.338 5.078 4.740 0.000 0.000 0.261 171 N C -1.178 174.419 175.510 0.144 0.000 0.998 171 N CA -0.304 52.817 53.050 0.119 0.000 0.915 171 N CB 1.040 39.581 38.487 0.090 0.000 1.187 171 N HN 0.493 nan 8.380 nan 0.000 0.507 172 I N 1.893 122.566 120.570 0.171 0.000 2.297 172 I HA 0.174 4.344 4.170 0.000 0.000 0.291 172 I C 0.025 176.230 176.117 0.145 0.000 1.033 172 I CA -0.599 60.793 61.300 0.154 0.000 1.253 172 I CB 0.989 39.112 38.000 0.206 0.000 1.396 172 I HN 0.239 nan 8.210 nan 0.000 0.476 173 D N 7.402 127.850 120.400 0.079 0.000 2.329 173 D HA 0.321 4.961 4.640 0.000 0.000 0.232 173 D C -0.953 175.388 176.300 0.068 0.000 1.088 173 D CA -0.335 53.742 54.000 0.128 0.000 0.835 173 D CB 0.875 41.739 40.800 0.106 0.000 1.078 173 D HN 0.097 nan 8.370 nan 0.000 0.495 174 F N 2.548 122.576 119.950 0.131 0.000 2.404 174 F HA 0.282 4.809 4.527 0.000 0.000 0.339 174 F C 1.926 177.788 175.800 0.103 0.000 1.105 174 F CA -0.718 57.366 58.000 0.141 0.000 1.087 174 F CB 1.538 40.576 39.000 0.064 0.000 1.143 174 F HN 0.253 nan 8.300 nan 0.000 0.491 175 K N 1.128 121.681 120.400 0.254 0.000 2.057 175 K HA -0.072 4.248 4.320 0.000 0.000 0.207 175 K C 0.085 176.773 176.600 0.147 0.000 1.049 175 K CA 1.127 57.511 56.287 0.162 0.000 0.931 175 K CB 0.112 32.685 32.500 0.123 0.000 0.714 175 K HN 0.574 nan 8.250 nan 0.000 0.440 176 N N 0.129 118.931 118.700 0.171 0.000 2.453 176 N HA 0.313 5.053 4.740 0.000 0.000 0.290 176 N C -2.759 172.812 175.510 0.100 0.000 1.250 176 N CA -1.757 51.361 53.050 0.113 0.000 0.815 176 N CB 1.243 39.781 38.487 0.085 0.000 1.381 176 N HN -0.170 nan 8.380 nan 0.000 0.510 177 P HA 0.064 nan 4.420 nan 0.000 0.264 177 P C -0.093 177.139 177.300 -0.114 0.000 1.179 177 P CA 0.333 63.411 63.100 -0.036 0.000 0.763 177 P CB 0.448 32.124 31.700 -0.040 0.000 0.806 178 I N 2.724 123.124 120.570 -0.284 0.000 2.648 178 I HA -0.030 4.140 4.170 0.000 0.000 0.284 178 I C 1.564 177.511 176.117 -0.282 0.000 1.153 178 I CA -0.052 60.946 61.300 -0.502 0.000 1.426 178 I CB 0.008 37.585 38.000 -0.706 0.000 1.381 178 I HN 0.460 nan 8.210 nan 0.000 0.571 179 H N 6.062 124.898 119.070 -0.389 0.000 3.115 179 H HA -0.094 4.462 4.556 0.000 0.000 0.324 179 H C 0.804 175.991 175.328 -0.235 0.000 1.007 179 H CA 0.233 56.029 56.048 -0.422 0.000 1.385 179 H CB 0.894 30.269 29.762 -0.645 0.000 1.351 179 H HN 0.673 nan 8.280 nan 0.000 0.592 180 E N 2.001 121.942 120.200 -0.431 0.000 2.265 180 E HA -0.189 4.161 4.350 0.000 0.000 0.196 180 E C 1.972 178.576 176.600 0.007 0.000 0.996 180 E CA 1.156 57.447 56.400 -0.182 0.000 0.832 180 E CB -0.231 29.330 29.700 -0.232 0.000 0.756 180 E HN 0.580 nan 8.360 nan 0.000 0.491 181 S N 0.219 116.065 115.700 0.244 0.000 2.419 181 S HA -0.179 4.292 4.470 0.000 0.000 0.235 181 S C 0.663 175.341 174.600 0.129 0.000 1.019 181 S CA 0.211 58.527 58.200 0.193 0.000 0.982 181 S CB -0.658 62.647 63.200 0.176 0.000 0.789 181 S HN 0.303 nan 8.310 nan 0.000 0.490 182 F N 4.921 124.858 119.950 -0.021 0.000 2.541 182 F HA 0.388 4.915 4.527 0.000 0.000 0.347 182 F C 0.919 176.671 175.800 -0.079 0.000 1.242 182 F CA -0.825 57.136 58.000 -0.066 0.000 1.123 182 F CB -0.340 38.581 39.000 -0.132 0.000 1.354 182 F HN 0.310 nan 8.300 nan 0.000 0.621 183 S N 4.788 120.337 115.700 -0.251 0.000 2.536 183 S HA -0.082 4.388 4.470 0.000 0.000 0.290 183 S C 0.753 175.227 174.600 -0.211 0.000 1.302 183 S CA -0.107 57.966 58.200 -0.212 0.000 1.037 183 S CB 0.638 63.699 63.200 -0.233 0.000 0.804 183 S HN 0.655 nan 8.310 nan 0.000 0.506 184 K N 1.434 121.761 120.400 -0.121 0.000 2.447 184 K HA 0.153 4.473 4.320 0.000 0.000 0.205 184 K C 1.317 177.865 176.600 -0.087 0.000 1.059 184 K CA 0.605 56.841 56.287 -0.085 0.000 1.065 184 K CB 0.330 32.804 32.500 -0.045 0.000 0.885 184 K HN 0.778 nan 8.250 nan 0.000 0.545 185 S N -0.508 115.130 115.700 -0.103 0.000 2.605 185 S HA 0.327 4.797 4.470 0.000 0.000 0.217 185 S C 0.768 175.309 174.600 -0.098 0.000 0.958 185 S CA 0.104 58.253 58.200 -0.084 0.000 0.919 185 S CB 0.414 63.571 63.200 -0.072 0.000 0.780 185 S HN 0.223 nan 8.310 nan 0.000 0.507 186 G N 1.326 110.043 108.800 -0.138 0.000 2.356 186 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 186 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 186 G C -3.512 171.245 174.900 -0.238 0.000 1.423 186 G CA -0.913 44.093 45.100 -0.156 0.000 0.806 186 G HN 0.107 nan 8.290 nan 0.000 0.527 187 P HA 0.523 nan 4.420 nan 0.000 0.276 187 P C -0.617 176.335 177.300 -0.581 0.000 1.261 187 P CA -0.287 62.560 63.100 -0.421 0.000 0.800 187 P CB 1.237 32.642 31.700 -0.492 0.000 1.066 188 M N 0.065 119.273 119.600 -0.654 0.000 2.690 188 M HA 0.474 4.955 4.480 0.000 0.000 0.302 188 M C -0.646 175.144 176.300 -0.849 0.000 1.234 188 M CA -0.470 54.453 55.300 -0.627 0.000 0.853 188 M CB 1.793 34.130 32.600 -0.439 0.000 1.748 188 M HN 0.256 nan 8.290 nan 0.000 0.469 189 F N -0.494 119.121 119.950 -0.557 0.000 2.561 189 F HA 0.561 5.088 4.527 0.000 0.000 0.321 189 F C 0.113 175.526 175.800 -0.645 0.000 1.065 189 F CA -0.576 57.006 58.000 -0.697 0.000 0.934 189 F CB 2.226 40.518 39.000 -1.180 0.000 1.215 189 F HN 0.324 nan 8.300 nan 0.000 0.471 190 T N 1.036 115.491 114.554 -0.165 0.000 2.847 190 T HA 0.158 4.508 4.350 0.000 0.000 0.291 190 T C -1.147 173.589 174.700 0.059 0.000 0.998 190 T CA -0.513 61.539 62.100 -0.080 0.000 0.967 190 T CB 0.500 69.256 68.868 -0.187 0.000 0.954 190 T HN 0.505 nan 8.240 nan 0.000 0.441 191 H N 4.237 123.425 119.070 0.198 0.000 2.562 191 H HA 0.476 5.032 4.556 0.000 0.000 0.314 191 H C -0.444 174.919 175.328 0.057 0.000 1.079 191 H CA -0.361 55.786 56.048 0.165 0.000 1.349 191 H CB 0.672 30.566 29.762 0.220 0.000 1.432 191 H HN 0.539 nan 8.280 nan 0.000 0.479 192 R N 4.072 124.318 120.500 -0.424 0.000 2.686 192 R HA 0.456 4.797 4.340 0.000 0.000 0.283 192 R C -0.599 175.552 176.300 -0.249 0.000 0.978 192 R CA -1.010 54.972 56.100 -0.197 0.000 0.897 192 R CB 2.677 32.886 30.300 -0.152 0.000 1.192 192 R HN 0.757 nan 8.270 nan 0.000 0.457 193 R N -0.238 120.276 120.500 0.024 0.000 2.643 193 R HA 0.620 4.960 4.340 0.000 0.000 0.269 193 R C -1.252 175.172 176.300 0.206 0.000 1.037 193 R CA -0.887 55.269 56.100 0.094 0.000 0.894 193 R CB 1.678 32.072 30.300 0.157 0.000 1.238 193 R HN 0.411 nan 8.270 nan 0.000 0.459 194 V N -1.692 118.332 119.914 0.182 0.000 3.001 194 V HA 0.667 4.788 4.120 0.000 0.000 0.314 194 V C -0.845 175.362 176.094 0.187 0.000 1.099 194 V CA -0.937 61.477 62.300 0.190 0.000 0.989 194 V CB 2.162 34.090 31.823 0.175 0.000 1.040 194 V HN 0.945 nan 8.190 nan 0.000 0.434 195 E N 1.296 121.591 120.200 0.158 0.000 2.220 195 E HA 0.510 4.860 4.350 0.000 0.000 0.256 195 E C -1.285 175.344 176.600 0.049 0.000 0.881 195 E CA -0.385 56.090 56.400 0.126 0.000 0.766 195 E CB 2.045 31.835 29.700 0.150 0.000 1.187 195 E HN 0.846 nan 8.360 nan 0.000 0.419 196 E N 1.382 121.587 120.200 0.008 0.000 2.191 196 E HA 0.441 4.792 4.350 0.000 0.000 0.274 196 E C -0.829 175.608 176.600 -0.271 0.000 0.948 196 E CA -0.714 55.540 56.400 -0.245 0.000 0.802 196 E CB 1.992 31.465 29.700 -0.378 0.000 1.137 196 E HN 0.124 nan 8.360 nan 0.000 0.397 197 T N 2.701 117.019 114.554 -0.394 0.000 3.077 197 T HA 0.273 4.623 4.350 0.000 0.000 0.359 197 T C -1.104 173.507 174.700 -0.148 0.000 1.108 197 T CA -0.823 61.168 62.100 -0.182 0.000 1.170 197 T CB -0.036 68.800 68.868 -0.054 0.000 1.045 197 T HN 0.333 nan 8.240 nan 0.000 0.505 198 H N 1.424 120.377 119.070 -0.194 0.000 2.670 198 H HA 0.831 5.387 4.556 0.000 0.000 0.361 198 H C 0.465 175.680 175.328 -0.189 0.000 1.169 198 H CA -0.723 55.160 56.048 -0.274 0.000 1.198 198 H CB 1.998 31.413 29.762 -0.578 0.000 1.700 198 H HN 0.629 nan 8.280 nan 0.000 0.542 199 T N -2.528 112.005 114.554 -0.035 0.000 2.838 199 T HA 0.347 4.697 4.350 0.000 0.000 0.292 199 T C 0.583 175.208 174.700 -0.126 0.000 1.113 199 T CA -1.069 60.997 62.100 -0.057 0.000 1.008 199 T CB 1.834 70.678 68.868 -0.039 0.000 1.259 199 T HN 0.419 nan 8.240 nan 0.000 0.520 200 K N 0.061 120.386 120.400 -0.125 0.000 2.525 200 K HA 0.113 4.433 4.320 0.000 0.000 0.192 200 K C 1.076 177.573 176.600 -0.172 0.000 1.029 200 K CA 0.657 56.833 56.287 -0.186 0.000 1.029 200 K CB 0.146 32.548 32.500 -0.164 0.000 0.814 200 K HN 0.616 nan 8.250 nan 0.000 0.503 201 E N -0.328 119.798 120.200 -0.123 0.000 2.441 201 E HA 0.096 4.447 4.350 0.000 0.000 0.212 201 E C -0.172 176.379 176.600 -0.082 0.000 0.840 201 E CA 0.038 56.381 56.400 -0.095 0.000 1.143 201 E CB 0.722 30.384 29.700 -0.063 0.000 1.153 201 E HN 0.127 nan 8.360 nan 0.000 0.539 202 N N 1.313 119.966 118.700 -0.078 0.000 2.461 202 N HA 0.306 5.047 4.740 0.000 0.000 0.284 202 N C -1.387 174.092 175.510 -0.052 0.000 1.049 202 N CA -0.326 52.692 53.050 -0.053 0.000 0.889 202 N CB 2.244 40.717 38.487 -0.024 0.000 1.365 202 N HN -0.099 nan 8.380 nan 0.000 0.499 203 L N 1.682 122.863 121.223 -0.071 0.000 2.307 203 L HA 0.776 5.116 4.340 0.000 0.000 0.284 203 L C 0.185 177.121 176.870 0.110 0.000 1.023 203 L CA -0.594 54.214 54.840 -0.054 0.000 0.810 203 L CB 1.569 43.397 42.059 -0.386 0.000 1.231 203 L HN 0.577 nan 8.230 nan 0.000 0.423 204 A N 4.761 127.745 122.820 0.273 0.000 2.449 204 A HA 0.959 5.279 4.320 0.000 0.000 0.302 204 A C -0.944 176.709 177.584 0.116 0.000 1.048 204 A CA -0.496 51.619 52.037 0.130 0.000 0.708 204 A CB 1.867 20.900 19.000 0.055 0.000 1.274 204 A HN 0.735 nan 8.150 nan 0.000 0.410 205 M N 2.371 122.022 119.600 0.085 0.000 2.471 205 M HA 0.583 5.063 4.480 0.000 0.000 0.284 205 M C -2.259 174.052 176.300 0.018 0.000 1.203 205 M CA -0.471 54.866 55.300 0.062 0.000 0.915 205 M CB 2.039 34.733 32.600 0.157 0.000 1.734 205 M HN 0.464 nan 8.290 nan 0.000 0.485 206 V N 2.689 122.601 119.914 -0.004 0.000 2.540 206 V HA 0.585 4.705 4.120 0.000 0.000 0.302 206 V C -0.874 175.154 176.094 -0.110 0.000 1.035 206 V CA -0.489 61.753 62.300 -0.098 0.000 0.873 206 V CB 1.827 33.590 31.823 -0.099 0.000 0.992 206 V HN 0.855 nan 8.190 nan 0.000 0.428 207 E N 3.344 123.418 120.200 -0.209 0.000 2.248 207 E HA 0.568 4.918 4.350 0.000 0.000 0.267 207 E C -2.068 174.386 176.600 -0.243 0.000 0.877 207 E CA -0.630 55.712 56.400 -0.096 0.000 0.759 207 E CB 2.024 31.761 29.700 0.062 0.000 1.182 207 E HN 0.621 nan 8.360 nan 0.000 0.418 208 Y N 1.928 122.298 120.300 0.116 0.000 2.328 208 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 208 Y C -0.205 175.780 175.900 0.141 0.000 0.960 208 Y CA -0.715 57.463 58.100 0.129 0.000 1.134 208 Y CB 1.968 40.501 38.460 0.121 0.000 1.166 208 Y HN 0.349 nan 8.280 nan 0.000 0.464 209 Q N 3.086 123.052 119.800 0.276 0.000 2.340 209 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 209 Q C -1.265 174.852 176.000 0.195 0.000 1.031 209 Q CA -0.990 54.933 55.803 0.201 0.000 0.804 209 Q CB 2.971 31.798 28.738 0.149 0.000 1.286 209 Q HN 0.612 nan 8.270 nan 0.000 0.448 210 Q N 1.682 121.595 119.800 0.187 0.000 2.275 210 Q HA 0.398 4.738 4.340 0.000 0.000 0.266 210 Q C -1.336 174.767 176.000 0.172 0.000 1.002 210 Q CA -0.463 55.441 55.803 0.168 0.000 0.761 210 Q CB 2.528 31.374 28.738 0.181 0.000 1.255 210 Q HN 0.420 nan 8.270 nan 0.000 0.446 211 V N 4.873 124.760 119.914 -0.045 0.000 2.546 211 V HA 0.568 4.688 4.120 0.000 0.000 0.284 211 V C -0.377 175.766 176.094 0.081 0.000 1.050 211 V CA -0.108 62.089 62.300 -0.172 0.000 0.981 211 V CB 0.265 31.648 31.823 -0.733 0.000 0.990 211 V HN 0.644 nan 8.190 nan 0.000 0.474 212 F N 2.081 122.012 119.950 -0.031 0.000 2.686 212 F HA 0.689 5.217 4.527 0.000 0.000 0.311 212 F C -0.384 175.464 175.800 0.079 0.000 1.128 212 F CA -1.249 56.761 58.000 0.017 0.000 0.946 212 F CB 1.857 40.870 39.000 0.023 0.000 1.336 212 F HN 0.392 nan 8.300 nan 0.000 0.457 213 N N -0.243 118.575 118.700 0.196 0.000 2.466 213 N HA 0.410 5.150 4.740 0.000 0.000 0.272 213 N C -1.559 174.066 175.510 0.192 0.000 1.455 213 N CA 0.024 53.136 53.050 0.103 0.000 0.875 213 N CB 0.738 39.197 38.487 -0.047 0.000 1.372 213 N HN 0.895 nan 8.380 nan 0.000 0.492 214 S N -1.833 114.064 115.700 0.328 0.000 2.565 214 S HA 0.766 5.236 4.470 0.000 0.000 0.274 214 S C -0.650 174.068 174.600 0.197 0.000 1.144 214 S CA -0.907 57.417 58.200 0.207 0.000 0.849 214 S CB 0.805 64.072 63.200 0.112 0.000 1.103 214 S HN 0.436 nan 8.310 nan 0.000 0.455 215 A N 2.434 125.307 122.820 0.087 0.000 2.520 215 A HA 0.521 4.841 4.320 0.000 0.000 0.235 215 A C -0.281 177.270 177.584 -0.055 0.000 1.065 215 A CA -0.614 51.426 52.037 0.006 0.000 0.764 215 A CB -0.693 18.299 19.000 -0.013 0.000 1.002 215 A HN 0.810 nan 8.150 nan 0.000 0.502 216 P HA -0.126 nan 4.420 nan 0.000 0.215 216 P C 0.440 177.673 177.300 -0.111 0.000 1.153 216 P CA 1.216 64.209 63.100 -0.179 0.000 0.853 216 P CB 0.205 31.766 31.700 -0.231 0.000 0.788 217 R N 0.000 120.450 120.500 -0.083 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 217 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535