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 1ft9_1_A DATA FIRST_RESID 2 DATA SEQUENCE PPRFNIANVL LSPDGETFFR GFRSKIHAKG SLVCTGEGDE NGVFVVVDGR DATA SEQUENCE LRVYLVGEER EISLFYLTSG DMFCMHSGCL VEATERTEVR FADIRTFEQK DATA SEQUENCE LQTCPSMAWG LIAILGRALT SCMRTIEDLM FHDIKQRIAG FFIDHANTTG DATA SEQUENCE RQTXXGVIVS VDFTVEEIAN LIGSSRQTTS TALNSLIKEG YISRQGRGHY DATA SEQUENCE TIPNLVRLKA AA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.381 177.300 0.135 0.000 1.155 2 P CA 0.000 63.177 63.100 0.128 0.000 0.800 2 P CB 0.000 31.756 31.700 0.093 0.000 0.726 3 P HA 0.481 nan 4.420 nan 0.000 0.274 3 P C -0.489 176.905 177.300 0.156 0.000 1.256 3 P CA -0.677 62.502 63.100 0.130 0.000 0.795 3 P CB 0.736 32.488 31.700 0.087 0.000 1.038 4 R N -0.252 120.318 120.500 0.116 0.000 2.528 4 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 4 R C -0.679 175.753 176.300 0.219 0.000 1.056 4 R CA -0.446 55.736 56.100 0.138 0.000 1.117 4 R CB 0.408 30.755 30.300 0.078 0.000 1.085 4 R HN 0.410 nan 8.270 nan 0.000 0.530 5 F N 1.403 121.386 119.950 0.055 0.000 2.469 5 F HA 0.272 4.799 4.527 -0.000 0.000 0.332 5 F C -0.416 175.404 175.800 0.033 0.000 1.103 5 F CA -1.104 56.932 58.000 0.060 0.000 0.979 5 F CB 1.292 40.357 39.000 0.109 0.000 1.137 5 F HN 0.313 nan 8.300 nan 0.000 0.463 6 N N 6.738 125.064 118.700 -0.624 0.000 2.621 6 N HA 0.162 4.902 4.740 -0.000 0.000 0.237 6 N C 0.802 175.769 175.510 -0.905 0.000 0.997 6 N CA -0.168 52.567 53.050 -0.525 0.000 0.918 6 N CB 0.355 38.660 38.487 -0.304 0.000 1.122 6 N HN 0.901 nan 8.380 nan 0.000 0.510 7 I N 2.546 122.665 120.570 -0.752 0.000 2.423 7 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 7 I C 1.722 177.700 176.117 -0.232 0.000 1.151 7 I CA 1.079 62.082 61.300 -0.495 0.000 1.421 7 I CB 0.168 38.187 38.000 0.032 0.000 1.079 7 I HN 0.622 nan 8.210 nan 0.000 0.431 8 A N 0.701 123.411 122.820 -0.184 0.000 2.024 8 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 8 A C 1.966 179.486 177.584 -0.106 0.000 1.164 8 A CA 1.808 53.787 52.037 -0.097 0.000 0.643 8 A CB -0.725 18.228 19.000 -0.079 0.000 0.806 8 A HN 0.529 nan 8.150 nan 0.000 0.451 9 N N 0.125 118.717 118.700 -0.181 0.000 2.104 9 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 9 N C 1.679 177.144 175.510 -0.075 0.000 1.024 9 N CA 1.820 54.787 53.050 -0.139 0.000 0.853 9 N CB -0.327 38.045 38.487 -0.192 0.000 1.008 9 N HN 0.340 nan 8.380 nan 0.000 0.424 10 V N 1.470 121.346 119.914 -0.063 0.000 2.446 10 V HA -0.035 4.085 4.120 -0.000 0.000 0.244 10 V C 2.367 178.477 176.094 0.026 0.000 1.039 10 V CA 0.731 63.041 62.300 0.017 0.000 1.045 10 V CB -0.333 31.543 31.823 0.088 0.000 0.681 10 V HN 0.189 nan 8.190 nan 0.000 0.459 11 L N -0.533 120.710 121.223 0.032 0.000 2.191 11 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 11 L C 2.150 179.046 176.870 0.044 0.000 1.103 11 L CA 1.342 56.222 54.840 0.068 0.000 0.769 11 L CB -0.359 41.757 42.059 0.096 0.000 0.908 11 L HN 0.319 nan 8.230 nan 0.000 0.438 12 L N -0.842 120.390 121.223 0.016 0.000 2.529 12 L HA 0.056 4.396 4.340 -0.000 0.000 0.223 12 L C 1.376 178.252 176.870 0.009 0.000 1.113 12 L CA -0.236 54.610 54.840 0.009 0.000 0.861 12 L CB 0.017 42.071 42.059 -0.008 0.000 1.012 12 L HN 0.234 nan 8.230 nan 0.000 0.461 13 S N -0.935 114.772 115.700 0.012 0.000 2.584 13 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 13 S C -1.751 172.863 174.600 0.023 0.000 1.311 13 S CA -1.182 57.026 58.200 0.013 0.000 1.034 13 S CB 1.312 64.520 63.200 0.014 0.000 0.939 13 S HN -0.150 nan 8.310 nan 0.000 0.513 14 P HA -0.107 nan 4.420 nan 0.000 0.216 14 P C 0.734 178.050 177.300 0.028 0.000 1.150 14 P CA 1.229 64.342 63.100 0.021 0.000 0.843 14 P CB 0.047 31.756 31.700 0.015 0.000 0.787 15 D N -1.199 119.219 120.400 0.029 0.000 2.123 15 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 15 D C 2.151 178.485 176.300 0.055 0.000 0.976 15 D CA 1.649 55.671 54.000 0.037 0.000 0.831 15 D CB -0.850 39.972 40.800 0.036 0.000 0.974 15 D HN 0.204 nan 8.370 nan 0.000 0.469 16 G N 0.574 109.410 108.800 0.060 0.000 2.603 16 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.214 16 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.214 16 G C 1.310 176.267 174.900 0.095 0.000 1.140 16 G CA 0.117 45.266 45.100 0.083 0.000 0.800 16 G HN 0.236 nan 8.290 nan 0.000 0.533 17 E N 1.018 121.261 120.200 0.071 0.000 2.164 17 E HA -0.290 4.060 4.350 -0.000 0.000 0.206 17 E C 2.159 178.814 176.600 0.091 0.000 1.032 17 E CA 1.948 58.393 56.400 0.075 0.000 0.832 17 E CB -0.124 29.608 29.700 0.052 0.000 0.742 17 E HN 0.527 nan 8.360 nan 0.000 0.460 18 T N -2.562 112.036 114.554 0.074 0.000 3.069 18 T HA 0.038 4.388 4.350 -0.000 0.000 0.252 18 T C 1.300 176.011 174.700 0.019 0.000 1.053 18 T CA 0.004 62.139 62.100 0.059 0.000 0.964 18 T CB -0.340 68.547 68.868 0.031 0.000 1.005 18 T HN 0.218 nan 8.240 nan 0.000 0.532 19 F N 2.387 122.247 119.950 -0.150 0.000 2.053 19 F HA -0.237 4.290 4.527 0.000 0.000 0.295 19 F C 1.204 176.721 175.800 -0.472 0.000 1.102 19 F CA 1.801 59.584 58.000 -0.362 0.000 1.225 19 F CB -0.551 38.083 39.000 -0.609 0.000 0.961 19 F HN 0.265 nan 8.300 nan 0.000 0.495 20 F N -0.001 119.914 119.950 -0.058 0.000 2.811 20 F HA 0.122 4.649 4.527 -0.000 0.000 0.301 20 F C 1.174 176.988 175.800 0.024 0.000 1.151 20 F CA -0.065 57.709 58.000 -0.377 0.000 1.412 20 F CB -0.511 38.285 39.000 -0.339 0.000 1.113 20 F HN -0.240 nan 8.300 nan 0.000 0.579 21 R N 0.780 121.384 120.500 0.173 0.000 2.504 21 R HA 0.200 4.540 4.340 -0.000 0.000 0.291 21 R C 1.260 177.715 176.300 0.259 0.000 0.974 21 R CA 1.213 57.424 56.100 0.184 0.000 1.077 21 R CB -0.128 30.231 30.300 0.098 0.000 0.926 21 R HN 0.480 nan 8.270 nan 0.000 0.407 22 G N 3.519 112.472 108.800 0.254 0.000 2.234 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.235 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.235 22 G C -0.123 174.951 174.900 0.289 0.000 0.997 22 G CA -0.137 45.095 45.100 0.220 0.000 0.623 22 G HN 0.526 nan 8.290 nan 0.000 0.514 23 F N 3.009 123.056 119.950 0.162 0.000 2.572 23 F HA 0.468 4.995 4.527 -0.000 0.000 0.370 23 F C 1.687 177.591 175.800 0.175 0.000 1.103 23 F CA -0.129 57.995 58.000 0.208 0.000 1.286 23 F CB 0.471 39.666 39.000 0.325 0.000 1.105 23 F HN 0.100 nan 8.300 nan 0.000 0.583 24 R N 1.036 121.711 120.500 0.291 0.000 2.707 24 R HA 0.382 4.722 4.340 -0.000 0.000 0.270 24 R C -0.066 176.378 176.300 0.240 0.000 1.083 24 R CA -0.473 55.759 56.100 0.219 0.000 1.182 24 R CB 0.765 31.172 30.300 0.178 0.000 1.084 24 R HN 0.589 nan 8.270 nan 0.000 0.528 25 S N -0.216 115.574 115.700 0.150 0.000 2.568 25 S HA 0.518 4.988 4.470 -0.000 0.000 0.302 25 S C -1.156 173.477 174.600 0.055 0.000 1.082 25 S CA -0.778 57.487 58.200 0.108 0.000 1.009 25 S CB 0.911 64.155 63.200 0.074 0.000 1.069 25 S HN 0.453 nan 8.310 nan 0.000 0.500 26 K N 2.273 122.675 120.400 0.003 0.000 2.546 26 K HA 0.554 4.874 4.320 -0.000 0.000 0.264 26 K C -1.481 175.044 176.600 -0.126 0.000 0.937 26 K CA -0.572 55.681 56.287 -0.057 0.000 0.833 26 K CB 1.836 34.277 32.500 -0.099 0.000 1.378 26 K HN 0.537 nan 8.250 nan 0.000 0.432 27 I N 1.692 122.225 120.570 -0.062 0.000 2.509 27 I HA 0.340 4.510 4.170 -0.000 0.000 0.293 27 I C -0.736 175.448 176.117 0.111 0.000 1.020 27 I CA -0.765 60.507 61.300 -0.048 0.000 1.088 27 I CB 1.838 39.836 38.000 -0.004 0.000 1.267 27 I HN 0.507 nan 8.210 nan 0.000 0.430 28 H N 4.139 123.177 119.070 -0.054 0.000 2.646 28 H HA 0.550 5.105 4.556 -0.000 0.000 0.328 28 H C -0.099 175.209 175.328 -0.034 0.000 0.998 28 H CA -0.944 55.069 56.048 -0.057 0.000 1.225 28 H CB 1.869 31.584 29.762 -0.078 0.000 1.457 28 H HN 0.755 nan 8.280 nan 0.000 0.505 29 A N 3.605 126.474 122.820 0.081 0.000 2.406 29 A HA 0.062 4.382 4.320 -0.000 0.000 0.243 29 A C 0.447 178.052 177.584 0.035 0.000 1.082 29 A CA -0.325 51.735 52.037 0.039 0.000 0.786 29 A CB 0.267 19.275 19.000 0.014 0.000 1.029 29 A HN 0.794 nan 8.150 nan 0.000 0.495 30 K N 0.139 120.554 120.400 0.025 0.000 2.469 30 K HA 0.291 4.611 4.320 -0.000 0.000 0.274 30 K C 1.265 177.874 176.600 0.016 0.000 0.983 30 K CA 1.103 57.404 56.287 0.023 0.000 0.974 30 K CB -0.089 32.419 32.500 0.015 0.000 0.913 30 K HN 1.646 nan 8.250 nan 0.000 0.493 31 G N 1.770 110.582 108.800 0.020 0.000 2.189 31 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 31 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 31 G C -0.034 174.871 174.900 0.008 0.000 0.975 31 G CA 0.742 45.851 45.100 0.015 0.000 0.644 31 G HN 0.858 nan 8.290 nan 0.000 0.537 32 S N -0.029 115.669 115.700 -0.004 0.000 2.565 32 S HA 0.699 5.169 4.470 -0.000 0.000 0.274 32 S C 0.083 174.650 174.600 -0.055 0.000 1.309 32 S CA -0.837 57.338 58.200 -0.042 0.000 1.043 32 S CB 1.879 65.031 63.200 -0.080 0.000 0.939 32 S HN 0.536 nan 8.310 nan 0.000 0.504 33 L N 4.081 125.264 121.223 -0.066 0.000 2.369 33 L HA 0.198 4.538 4.340 -0.000 0.000 0.279 33 L C 1.286 178.068 176.870 -0.147 0.000 1.108 33 L CA 0.038 54.843 54.840 -0.060 0.000 0.852 33 L CB 0.651 42.688 42.059 -0.038 0.000 1.169 33 L HN 0.715 nan 8.230 nan 0.000 0.452 34 V N 1.831 121.671 119.914 -0.124 0.000 2.548 34 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 34 V C 0.667 176.707 176.094 -0.090 0.000 1.055 34 V CA 1.173 63.361 62.300 -0.186 0.000 1.065 34 V CB -0.336 31.487 31.823 0.000 0.000 0.681 34 V HN 1.023 nan 8.190 nan 0.000 0.462 35 C N -3.535 115.749 119.300 -0.027 0.000 3.275 35 C HA 0.669 5.129 4.460 -0.000 0.000 0.345 35 C C -0.560 174.420 174.990 -0.017 0.000 1.257 35 C CA -0.276 58.746 59.018 0.007 0.000 1.203 35 C CB 0.932 28.730 27.740 0.096 0.000 1.492 35 C HN 0.231 nan 8.230 nan 0.000 0.484 36 T N -0.116 114.428 114.554 -0.018 0.000 2.731 36 T HA 0.748 5.098 4.350 -0.000 0.000 0.300 36 T C 0.564 175.252 174.700 -0.019 0.000 1.283 36 T CA 0.603 62.678 62.100 -0.043 0.000 1.005 36 T CB 1.200 70.039 68.868 -0.049 0.000 1.420 36 T HN 2.335 nan 8.240 nan 0.000 0.503 37 G N 0.181 108.965 108.800 -0.027 0.000 2.744 37 G HA2 0.353 4.313 3.960 -0.000 0.000 0.257 37 G HA3 0.353 4.313 3.960 -0.000 0.000 0.257 37 G C -0.005 174.894 174.900 -0.001 0.000 1.244 37 G CA 0.505 45.599 45.100 -0.009 0.000 0.916 37 G HN 1.071 nan 8.290 nan 0.000 0.564 38 E N -2.471 117.732 120.200 0.004 0.000 3.146 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.277 38 E C 1.066 177.671 176.600 0.008 0.000 1.003 38 E CA 0.951 57.354 56.400 0.005 0.000 0.861 38 E CB -1.699 28.001 29.700 0.000 0.000 1.436 38 E HN 0.869 nan 8.360 nan 0.000 0.455 39 G N 0.910 109.719 108.800 0.015 0.000 2.299 39 G HA2 0.189 4.149 3.960 -0.000 0.000 0.256 39 G HA3 0.189 4.149 3.960 -0.000 0.000 0.256 39 G C 0.303 175.220 174.900 0.028 0.000 1.259 39 G CA 0.165 45.278 45.100 0.022 0.000 0.943 39 G HN 0.229 nan 8.290 nan 0.000 0.479 40 D N 1.212 121.625 120.400 0.021 0.000 2.339 40 D HA 0.051 4.691 4.640 -0.000 0.000 0.217 40 D C 0.791 177.113 176.300 0.035 0.000 1.050 40 D CA 0.243 54.256 54.000 0.022 0.000 0.856 40 D CB 0.501 41.308 40.800 0.010 0.000 0.922 40 D HN 0.579 nan 8.370 nan 0.000 0.518 41 E N -0.123 120.106 120.200 0.049 0.000 2.267 41 E HA 0.552 4.902 4.350 -0.000 0.000 0.258 41 E C -0.479 176.200 176.600 0.131 0.000 1.074 41 E CA -0.909 55.539 56.400 0.079 0.000 0.915 41 E CB 0.966 30.704 29.700 0.064 0.000 1.186 41 E HN -0.054 nan 8.360 nan 0.000 0.439 42 N N -1.171 117.648 118.700 0.200 0.000 3.265 42 N HA 0.479 5.219 4.740 -0.000 0.000 0.235 42 N C -1.310 174.392 175.510 0.319 0.000 1.343 42 N CA 0.404 53.598 53.050 0.241 0.000 0.904 42 N CB 1.785 40.370 38.487 0.165 0.000 1.492 42 N HN 0.676 nan 8.380 nan 0.000 0.504 43 G N -0.469 108.467 108.800 0.227 0.000 2.350 43 G HA2 0.333 4.293 3.960 -0.000 0.000 0.282 43 G HA3 0.333 4.293 3.960 -0.000 0.000 0.282 43 G C -2.106 172.643 174.900 -0.251 0.000 1.314 43 G CA -0.108 44.980 45.100 -0.019 0.000 0.915 43 G HN 0.787 nan 8.290 nan 0.000 0.499 44 V N 0.417 119.952 119.914 -0.632 0.000 2.876 44 V HA 0.906 5.026 4.120 -0.000 0.000 0.312 44 V C -0.495 175.276 176.094 -0.539 0.000 1.085 44 V CA -0.338 61.587 62.300 -0.625 0.000 0.945 44 V CB 1.467 32.777 31.823 -0.855 0.000 1.017 44 V HN 1.394 nan 8.190 nan 0.000 0.428 45 F N 2.019 121.807 119.950 -0.270 0.000 2.662 45 F HA 0.956 5.483 4.527 -0.000 0.000 0.312 45 F C -1.274 174.566 175.800 0.067 0.000 1.113 45 F CA -1.281 56.720 58.000 0.001 0.000 0.951 45 F CB 1.788 40.932 39.000 0.241 0.000 1.344 45 F HN 0.181 nan 8.300 nan 0.000 0.462 46 V N 2.114 122.235 119.914 0.346 0.000 2.577 46 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 46 V C -0.548 175.649 176.094 0.172 0.000 1.042 46 V CA -1.012 61.381 62.300 0.154 0.000 0.872 46 V CB 1.594 33.345 31.823 -0.120 0.000 0.998 46 V HN 0.823 nan 8.190 nan 0.000 0.423 47 V N 5.534 125.567 119.914 0.199 0.000 2.521 47 V HA 0.082 4.202 4.120 -0.000 0.000 0.286 47 V C 1.111 177.221 176.094 0.026 0.000 1.034 47 V CA 0.422 62.801 62.300 0.131 0.000 1.045 47 V CB 1.280 33.194 31.823 0.152 0.000 0.974 47 V HN 0.759 nan 8.190 nan 0.000 0.480 48 V N 3.740 123.650 119.914 -0.007 0.000 2.341 48 V HA 0.091 4.211 4.120 -0.000 0.000 0.240 48 V C 0.435 176.523 176.094 -0.009 0.000 1.035 48 V CA 1.519 63.800 62.300 -0.032 0.000 1.033 48 V CB -0.145 31.655 31.823 -0.039 0.000 0.678 48 V HN 1.154 nan 8.190 nan 0.000 0.464 49 D N -2.829 117.570 120.400 -0.003 0.000 2.599 49 D HA 0.573 5.213 4.640 -0.000 0.000 0.252 49 D C -0.147 176.159 176.300 0.009 0.000 1.232 49 D CA 0.185 54.188 54.000 0.005 0.000 0.819 49 D CB 1.552 42.351 40.800 -0.001 0.000 1.401 49 D HN 0.545 nan 8.370 nan 0.000 0.429 50 G N -0.523 108.286 108.800 0.015 0.000 2.384 50 G HA2 0.310 4.270 3.960 -0.000 0.000 0.204 50 G HA3 0.310 4.270 3.960 -0.000 0.000 0.204 50 G C -1.329 173.594 174.900 0.038 0.000 1.237 50 G CA -0.459 44.653 45.100 0.020 0.000 1.060 50 G HN 0.834 nan 8.290 nan 0.000 0.514 51 R N -0.902 119.631 120.500 0.055 0.000 2.563 51 R HA 0.622 4.962 4.340 -0.000 0.000 0.262 51 R C -1.642 174.730 176.300 0.121 0.000 1.128 51 R CA -0.781 55.371 56.100 0.088 0.000 0.969 51 R CB 0.882 31.213 30.300 0.052 0.000 1.251 51 R HN 0.744 nan 8.270 nan 0.000 0.442 52 L N 3.253 124.572 121.223 0.160 0.000 2.370 52 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 52 L C -0.398 176.548 176.870 0.128 0.000 1.002 52 L CA -1.094 53.828 54.840 0.136 0.000 0.818 52 L CB 2.329 44.456 42.059 0.114 0.000 1.325 52 L HN 0.556 nan 8.230 nan 0.000 0.418 53 R N 1.153 121.689 120.500 0.060 0.000 2.460 53 R HA 0.715 5.055 4.340 -0.000 0.000 0.303 53 R C -1.531 174.641 176.300 -0.213 0.000 0.968 53 R CA -0.524 55.470 56.100 -0.176 0.000 0.889 53 R CB 1.891 32.159 30.300 -0.053 0.000 1.123 53 R HN 0.432 nan 8.270 nan 0.000 0.455 54 V N 6.084 125.661 119.914 -0.563 0.000 2.417 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.291 54 V C -0.943 174.930 176.094 -0.368 0.000 1.024 54 V CA -0.419 61.500 62.300 -0.636 0.000 0.861 54 V CB 0.962 31.936 31.823 -1.416 0.000 0.985 54 V HN 0.868 nan 8.190 nan 0.000 0.436 55 Y N 3.462 123.577 120.300 -0.309 0.000 2.853 55 Y HA 0.870 5.420 4.550 -0.000 0.000 0.326 55 Y C -1.652 174.194 175.900 -0.091 0.000 1.384 55 Y CA -1.590 56.392 58.100 -0.196 0.000 1.077 55 Y CB 1.422 39.777 38.460 -0.176 0.000 1.395 55 Y HN 0.382 nan 8.280 nan 0.000 0.451 56 L N 1.181 122.470 121.223 0.110 0.000 2.359 56 L HA 0.874 5.214 4.340 -0.000 0.000 0.256 56 L C -1.276 175.707 176.870 0.188 0.000 1.026 56 L CA -1.367 53.506 54.840 0.055 0.000 0.828 56 L CB 2.509 44.589 42.059 0.036 0.000 1.406 56 L HN 0.596 nan 8.230 nan 0.000 0.413 57 V N -0.334 119.653 119.914 0.122 0.000 2.962 57 V HA 1.012 5.132 4.120 -0.000 0.000 0.313 57 V C -0.208 175.920 176.094 0.057 0.000 1.099 57 V CA -0.447 61.921 62.300 0.114 0.000 0.971 57 V CB 1.999 33.904 31.823 0.138 0.000 1.028 57 V HN 0.949 nan 8.190 nan 0.000 0.430 58 G N 0.972 109.796 108.800 0.039 0.000 2.386 58 G HA2 0.489 4.449 3.960 -0.000 0.000 0.302 58 G HA3 0.489 4.449 3.960 -0.000 0.000 0.302 58 G C -0.763 174.142 174.900 0.007 0.000 1.629 58 G CA -0.345 44.767 45.100 0.021 0.000 0.917 58 G HN 0.701 nan 8.290 nan 0.000 0.676 59 E N 0.114 120.314 120.200 0.000 0.000 2.596 59 E HA -0.223 4.127 4.350 -0.000 0.000 0.272 59 E C 0.861 177.456 176.600 -0.010 0.000 1.039 59 E CA 1.731 58.125 56.400 -0.011 0.000 0.804 59 E CB -1.148 28.536 29.700 -0.027 0.000 1.373 59 E HN 1.840 nan 8.360 nan 0.000 0.404 60 E N -0.464 119.735 120.200 -0.001 0.000 3.870 60 E HA -0.300 4.050 4.350 -0.000 0.000 0.329 60 E C 0.018 176.617 176.600 -0.002 0.000 0.702 60 E CA 2.399 58.799 56.400 -0.000 0.000 1.174 60 E CB -0.627 29.072 29.700 -0.002 0.000 1.619 60 E HN 0.619 nan 8.360 nan 0.000 0.441 61 R N 0.610 121.108 120.500 -0.003 0.000 2.740 61 R HA 0.510 4.850 4.340 -0.000 0.000 0.282 61 R C -0.950 175.352 176.300 0.003 0.000 0.969 61 R CA -0.562 55.535 56.100 -0.004 0.000 0.918 61 R CB 1.252 31.546 30.300 -0.010 0.000 1.175 61 R HN 0.152 nan 8.270 nan 0.000 0.464 62 E N 4.469 124.662 120.200 -0.011 0.000 2.156 62 E HA 0.223 4.573 4.350 -0.000 0.000 0.279 62 E C -0.192 176.404 176.600 -0.007 0.000 0.965 62 E CA -0.809 55.584 56.400 -0.011 0.000 0.789 62 E CB 1.570 31.203 29.700 -0.112 0.000 1.098 62 E HN 0.429 nan 8.360 nan 0.000 0.397 63 I N 0.429 121.027 120.570 0.046 0.000 2.291 63 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 63 I C -0.238 175.910 176.117 0.053 0.000 1.050 63 I CA -0.460 60.867 61.300 0.045 0.000 1.245 63 I CB 0.471 38.505 38.000 0.056 0.000 1.405 63 I HN 0.136 nan 8.210 nan 0.000 0.478 64 S N 6.800 122.496 115.700 -0.007 0.000 2.455 64 S HA 0.375 4.845 4.470 -0.000 0.000 0.278 64 S C 1.343 175.910 174.600 -0.055 0.000 1.216 64 S CA -0.562 57.595 58.200 -0.071 0.000 1.055 64 S CB 1.461 64.603 63.200 -0.096 0.000 0.939 64 S HN 0.589 nan 8.310 nan 0.000 0.494 65 L N 2.686 123.845 121.223 -0.106 0.000 2.062 65 L HA 0.253 4.593 4.340 -0.000 0.000 0.202 65 L C 0.326 177.249 176.870 0.088 0.000 1.079 65 L CA 0.917 55.761 54.840 0.008 0.000 0.755 65 L CB -0.097 41.975 42.059 0.021 0.000 0.913 65 L HN 0.748 nan 8.230 nan 0.000 0.445 66 F N -4.205 115.600 119.950 -0.243 0.000 3.052 66 F HA 0.546 5.073 4.527 -0.000 0.000 0.323 66 F C -1.374 174.127 175.800 -0.497 0.000 1.178 66 F CA -1.944 55.913 58.000 -0.238 0.000 0.892 66 F CB 0.735 39.682 39.000 -0.090 0.000 1.416 66 F HN -0.304 nan 8.300 nan 0.000 0.488 67 Y N 0.607 121.015 120.300 0.180 0.000 2.598 67 Y HA 0.762 5.312 4.550 -0.000 0.000 0.340 67 Y C -1.082 174.911 175.900 0.155 0.000 1.038 67 Y CA -1.240 56.893 58.100 0.055 0.000 1.100 67 Y CB 1.792 40.280 38.460 0.047 0.000 1.281 67 Y HN 0.480 nan 8.280 nan 0.000 0.488 68 L N 2.123 123.480 121.223 0.223 0.000 2.343 68 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 68 L C -0.065 176.909 176.870 0.172 0.000 0.996 68 L CA -0.497 54.455 54.840 0.187 0.000 0.831 68 L CB 1.124 43.265 42.059 0.138 0.000 1.232 68 L HN 0.862 nan 8.230 nan 0.000 0.413 69 T N -0.985 113.658 114.554 0.148 0.000 2.858 69 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 69 T C 0.170 174.923 174.700 0.089 0.000 1.052 69 T CA -0.846 61.317 62.100 0.105 0.000 1.009 69 T CB 1.296 70.212 68.868 0.079 0.000 1.241 69 T HN 0.384 nan 8.240 nan 0.000 0.542 70 S N -0.079 115.657 115.700 0.059 0.000 3.332 70 S HA 0.265 4.735 4.470 -0.000 0.000 0.395 70 S C 1.691 176.322 174.600 0.052 0.000 1.180 70 S CA 1.554 59.779 58.200 0.042 0.000 0.985 70 S CB -1.333 61.880 63.200 0.022 0.000 0.694 70 S HN 2.288 nan 8.310 nan 0.000 0.502 71 G N 4.390 113.222 108.800 0.053 0.000 2.258 71 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 71 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 71 G C -0.232 174.751 174.900 0.139 0.000 1.006 71 G CA 0.135 45.284 45.100 0.082 0.000 0.620 71 G HN 0.723 nan 8.290 nan 0.000 0.511 72 D N 1.296 121.775 120.400 0.133 0.000 2.372 72 D HA 0.589 5.229 4.640 -0.000 0.000 0.243 72 D C 0.885 177.265 176.300 0.133 0.000 1.121 72 D CA 0.507 54.596 54.000 0.149 0.000 0.898 72 D CB 0.785 41.673 40.800 0.146 0.000 1.202 72 D HN 0.398 nan 8.370 nan 0.000 0.428 73 M N 1.434 121.097 119.600 0.105 0.000 2.528 73 M HA 0.581 5.061 4.480 -0.000 0.000 0.321 73 M C -0.835 175.444 176.300 -0.035 0.000 1.153 73 M CA -0.809 54.489 55.300 -0.003 0.000 0.951 73 M CB 2.076 34.700 32.600 0.039 0.000 1.705 73 M HN 0.265 nan 8.290 nan 0.000 0.451 74 F N 0.655 120.204 119.950 -0.669 0.000 2.773 74 F HA 0.644 5.171 4.527 -0.000 0.000 0.314 74 F C -0.964 174.247 175.800 -0.983 0.000 1.160 74 F CA -1.197 56.383 58.000 -0.700 0.000 0.920 74 F CB 0.996 39.673 39.000 -0.539 0.000 1.323 74 F HN 0.889 nan 8.300 nan 0.000 0.457 75 C N 1.689 120.359 119.300 -1.049 0.000 2.564 75 C HA 0.640 5.100 4.460 -0.000 0.000 0.381 75 C C 0.494 175.268 174.990 -0.360 0.000 1.297 75 C CA -0.672 57.892 59.018 -0.757 0.000 1.846 75 C CB 1.377 28.496 27.740 -1.034 0.000 2.198 75 C HN 0.762 nan 8.230 nan 0.000 0.507 76 M N 1.913 121.436 119.600 -0.129 0.000 2.404 76 M HA 0.132 4.612 4.480 -0.000 0.000 0.271 76 M C 0.902 177.226 176.300 0.039 0.000 1.128 76 M CA 0.490 55.865 55.300 0.125 0.000 0.982 76 M CB -1.144 31.641 32.600 0.308 0.000 1.445 76 M HN 0.980 nan 8.290 nan 0.000 0.495 77 H N -2.217 116.816 119.070 -0.061 0.000 2.750 77 H HA 0.326 4.882 4.556 -0.000 0.000 0.252 77 H C 0.982 176.254 175.328 -0.095 0.000 1.176 77 H CA 0.467 56.479 56.048 -0.059 0.000 0.987 77 H CB -0.151 29.577 29.762 -0.057 0.000 1.810 77 H HN 0.194 nan 8.280 nan 0.000 0.630 78 S N 0.300 115.858 115.700 -0.238 0.000 2.555 78 S HA 0.109 4.579 4.470 -0.000 0.000 0.230 78 S C 1.897 176.500 174.600 0.004 0.000 0.978 78 S CA 0.691 58.803 58.200 -0.147 0.000 0.934 78 S CB -0.455 62.589 63.200 -0.261 0.000 0.766 78 S HN 0.749 nan 8.310 nan 0.000 0.533 79 G N -0.157 108.655 108.800 0.020 0.000 2.162 79 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 79 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 79 G C 0.182 175.086 174.900 0.008 0.000 0.976 79 G CA 0.054 45.167 45.100 0.021 0.000 0.655 79 G HN 0.667 nan 8.290 nan 0.000 0.533 80 C N 0.434 119.751 119.300 0.028 0.000 2.358 80 C HA 0.786 5.246 4.460 -0.000 0.000 0.354 80 C C 0.971 175.901 174.990 -0.101 0.000 1.183 80 C CA -0.891 58.119 59.018 -0.014 0.000 2.150 80 C CB 0.977 28.781 27.740 0.105 0.000 2.361 80 C HN 0.445 nan 8.230 nan 0.000 0.535 81 L N 1.907 122.927 121.223 -0.337 0.000 2.325 81 L HA 0.731 5.071 4.340 -0.000 0.000 0.279 81 L C -0.673 175.933 176.870 -0.440 0.000 1.054 81 L CA -0.351 54.193 54.840 -0.493 0.000 0.804 81 L CB 0.883 42.336 42.059 -1.009 0.000 1.200 81 L HN 0.325 nan 8.230 nan 0.000 0.436 82 V N 1.848 121.645 119.914 -0.195 0.000 2.569 82 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 82 V C -0.557 175.552 176.094 0.026 0.000 1.044 82 V CA -0.629 61.641 62.300 -0.051 0.000 0.874 82 V CB 1.818 33.702 31.823 0.100 0.000 1.002 82 V HN 0.909 nan 8.190 nan 0.000 0.424 83 E N 3.644 123.904 120.200 0.101 0.000 2.317 83 E HA 0.861 5.211 4.350 -0.000 0.000 0.270 83 E C -0.771 175.892 176.600 0.103 0.000 0.885 83 E CA -1.082 55.384 56.400 0.111 0.000 0.760 83 E CB 2.555 32.363 29.700 0.180 0.000 1.227 83 E HN 0.716 nan 8.360 nan 0.000 0.434 84 A N 1.463 124.334 122.820 0.085 0.000 2.309 84 A HA 0.344 4.664 4.320 -0.000 0.000 0.290 84 A C 0.699 178.327 177.584 0.073 0.000 1.206 84 A CA -0.273 51.818 52.037 0.090 0.000 0.850 84 A CB 0.256 19.316 19.000 0.099 0.000 1.118 84 A HN 0.725 nan 8.150 nan 0.000 0.523 85 T N -0.401 114.202 114.554 0.081 0.000 3.163 85 T HA 0.400 4.750 4.350 -0.000 0.000 0.252 85 T C 0.223 174.944 174.700 0.035 0.000 1.056 85 T CA 0.244 62.379 62.100 0.059 0.000 0.947 85 T CB -0.363 68.550 68.868 0.075 0.000 1.016 85 T HN 0.730 nan 8.240 nan 0.000 0.554 86 E N 0.177 120.400 120.200 0.039 0.000 2.432 86 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 86 E C -1.352 175.267 176.600 0.032 0.000 1.099 86 E CA -1.114 55.302 56.400 0.026 0.000 0.859 86 E CB 1.604 31.316 29.700 0.019 0.000 1.402 86 E HN 0.068 nan 8.360 nan 0.000 0.451 87 R N 1.651 122.164 120.500 0.022 0.000 2.242 87 R HA 0.209 4.549 4.340 -0.000 0.000 0.334 87 R C -0.883 175.425 176.300 0.014 0.000 1.071 87 R CA 0.379 56.492 56.100 0.022 0.000 0.922 87 R CB 0.127 30.435 30.300 0.013 0.000 1.023 87 R HN 0.545 nan 8.270 nan 0.000 0.458 88 T N 0.480 115.039 114.554 0.009 0.000 2.876 88 T HA 0.307 4.657 4.350 -0.000 0.000 0.289 88 T C -0.560 174.090 174.700 -0.084 0.000 1.014 88 T CA -0.915 61.173 62.100 -0.021 0.000 0.986 88 T CB 1.947 70.811 68.868 -0.005 0.000 1.021 88 T HN 0.639 nan 8.240 nan 0.000 0.458 89 E N 1.629 121.786 120.200 -0.072 0.000 2.191 89 E HA 0.598 4.948 4.350 -0.000 0.000 0.274 89 E C -0.849 175.696 176.600 -0.092 0.000 0.948 89 E CA -1.031 55.313 56.400 -0.093 0.000 0.802 89 E CB 1.716 31.390 29.700 -0.045 0.000 1.137 89 E HN 0.756 nan 8.360 nan 0.000 0.397 90 V N 1.564 121.410 119.914 -0.113 0.000 2.925 90 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 90 V C -0.903 175.237 176.094 0.076 0.000 1.104 90 V CA -1.176 61.113 62.300 -0.017 0.000 0.954 90 V CB 1.865 33.653 31.823 -0.059 0.000 1.022 90 V HN 0.571 nan 8.190 nan 0.000 0.427 91 R N 2.392 122.966 120.500 0.125 0.000 2.410 91 R HA 0.638 4.978 4.340 -0.000 0.000 0.288 91 R C -1.181 175.422 176.300 0.505 0.000 1.051 91 R CA -0.309 55.938 56.100 0.245 0.000 1.021 91 R CB 1.425 31.755 30.300 0.051 0.000 1.032 91 R HN 0.877 nan 8.270 nan 0.000 0.481 92 F N -0.017 120.162 119.950 0.382 0.000 2.603 92 F HA 0.696 5.223 4.527 -0.000 0.000 0.317 92 F C -1.050 174.838 175.800 0.147 0.000 1.066 92 F CA -0.452 57.739 58.000 0.318 0.000 0.941 92 F CB 2.070 41.173 39.000 0.171 0.000 1.291 92 F HN 0.631 nan 8.300 nan 0.000 0.472 93 A N 2.568 125.098 122.820 -0.484 0.000 2.597 93 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 93 A C -1.914 175.394 177.584 -0.460 0.000 1.057 93 A CA -0.730 51.034 52.037 -0.455 0.000 0.674 93 A CB 0.866 19.270 19.000 -0.995 0.000 1.278 93 A HN 0.801 nan 8.150 nan 0.000 0.416 94 D N 0.290 120.580 120.400 -0.184 0.000 2.344 94 D HA 0.449 5.089 4.640 -0.000 0.000 0.244 94 D C 1.157 177.420 176.300 -0.062 0.000 1.134 94 D CA -0.575 53.379 54.000 -0.077 0.000 0.930 94 D CB 0.429 41.233 40.800 0.007 0.000 1.175 94 D HN 0.403 nan 8.370 nan 0.000 0.437 95 I N -0.082 120.480 120.570 -0.013 0.000 2.113 95 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 95 I C 2.439 178.603 176.117 0.079 0.000 1.064 95 I CA 1.279 62.607 61.300 0.046 0.000 1.320 95 I CB -0.319 37.702 38.000 0.036 0.000 1.028 95 I HN 0.375 nan 8.210 nan 0.000 0.406 96 R N 0.582 121.099 120.500 0.029 0.000 2.097 96 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 96 R C 2.280 178.586 176.300 0.009 0.000 1.135 96 R CA 2.122 58.230 56.100 0.014 0.000 0.934 96 R CB -1.765 28.532 30.300 -0.006 0.000 0.846 96 R HN 0.368 nan 8.270 nan 0.000 0.431 97 T N 1.633 116.174 114.554 -0.021 0.000 2.653 97 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 97 T C 1.641 176.331 174.700 -0.016 0.000 1.035 97 T CA 1.664 63.722 62.100 -0.069 0.000 1.154 97 T CB -0.434 68.328 68.868 -0.177 0.000 0.862 97 T HN 0.156 nan 8.240 nan 0.000 0.441 98 F N 1.584 121.487 119.950 -0.078 0.000 2.102 98 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 98 F C 2.489 178.331 175.800 0.071 0.000 1.105 98 F CA 1.604 59.647 58.000 0.071 0.000 1.239 98 F CB -0.354 38.709 39.000 0.105 0.000 0.991 98 F HN 0.181 nan 8.300 nan 0.000 0.474 99 E N -0.308 119.948 120.200 0.094 0.000 2.085 99 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 99 E C 2.149 178.705 176.600 -0.072 0.000 0.994 99 E CA 1.669 58.069 56.400 -0.001 0.000 0.801 99 E CB -0.161 29.559 29.700 0.034 0.000 0.743 99 E HN 0.588 nan 8.360 nan 0.000 0.453 100 Q N 0.071 119.830 119.800 -0.068 0.000 2.030 100 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 100 Q C 2.306 178.228 176.000 -0.131 0.000 0.986 100 Q CA 1.285 57.038 55.803 -0.084 0.000 0.843 100 Q CB -0.105 28.587 28.738 -0.077 0.000 0.904 100 Q HN 0.063 nan 8.270 nan 0.000 0.420 101 K N 0.852 121.121 120.400 -0.219 0.000 2.113 101 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 101 K C 2.104 178.618 176.600 -0.142 0.000 1.047 101 K CA 1.058 57.119 56.287 -0.377 0.000 0.928 101 K CB -0.418 31.540 32.500 -0.903 0.000 0.716 101 K HN 0.266 nan 8.250 nan 0.000 0.446 102 L N 0.708 121.852 121.223 -0.132 0.000 2.046 102 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 102 L C 2.470 179.311 176.870 -0.049 0.000 1.077 102 L CA 1.297 56.093 54.840 -0.075 0.000 0.747 102 L CB -0.356 41.571 42.059 -0.220 0.000 0.896 102 L HN 0.244 nan 8.230 nan 0.000 0.432 103 Q N -0.843 118.920 119.800 -0.063 0.000 2.297 103 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 103 Q C 2.112 178.096 176.000 -0.027 0.000 0.962 103 Q CA 1.819 57.596 55.803 -0.043 0.000 0.879 103 Q CB -0.035 28.677 28.738 -0.044 0.000 0.947 103 Q HN 0.611 nan 8.270 nan 0.000 0.462 104 T N -3.526 111.008 114.554 -0.032 0.000 3.067 104 T HA 0.011 4.361 4.350 -0.000 0.000 0.257 104 T C 0.990 175.697 174.700 0.011 0.000 1.105 104 T CA 0.114 62.201 62.100 -0.022 0.000 1.104 104 T CB 0.232 69.070 68.868 -0.050 0.000 0.925 104 T HN 0.214 nan 8.240 nan 0.000 0.498 105 C N 2.468 121.795 119.300 0.044 0.000 3.517 105 C HA 0.545 5.005 4.460 -0.000 0.000 0.202 105 C C -1.979 173.041 174.990 0.050 0.000 1.370 105 C CA -1.714 57.352 59.018 0.080 0.000 1.308 105 C CB 0.174 28.026 27.740 0.187 0.000 1.840 105 C HN 0.212 nan 8.230 nan 0.000 0.525 106 P HA -0.188 nan 4.420 nan 0.000 0.218 106 P C 1.785 179.123 177.300 0.063 0.000 1.150 106 P CA 2.288 65.399 63.100 0.018 0.000 0.841 106 P CB 0.132 31.853 31.700 0.035 0.000 0.784 107 S N -1.846 113.922 115.700 0.113 0.000 2.442 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 107 S C 1.826 176.541 174.600 0.191 0.000 1.007 107 S CA 1.153 59.485 58.200 0.220 0.000 0.965 107 S CB -1.118 62.178 63.200 0.160 0.000 0.773 107 S HN 0.011 nan 8.310 nan 0.000 0.504 108 M N 2.239 121.821 119.600 -0.029 0.000 2.476 108 M HA 0.367 4.847 4.480 -0.000 0.000 0.262 108 M C 1.971 178.046 176.300 -0.375 0.000 1.079 108 M CA 0.640 55.788 55.300 -0.253 0.000 1.104 108 M CB -0.930 31.206 32.600 -0.773 0.000 1.409 108 M HN 0.399 nan 8.290 nan 0.000 0.467 109 A N -0.838 121.824 122.820 -0.264 0.000 2.024 109 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 109 A C 1.765 179.032 177.584 -0.529 0.000 1.164 109 A CA 1.553 53.378 52.037 -0.354 0.000 0.643 109 A CB -1.432 17.360 19.000 -0.346 0.000 0.806 109 A HN 0.783 nan 8.150 nan 0.000 0.451 110 W N -0.048 120.940 121.300 -0.520 0.000 2.421 110 W HA 0.053 4.713 4.660 -0.000 0.000 0.270 110 W C 2.360 178.275 176.519 -1.007 0.000 1.233 110 W CA 0.862 57.845 57.345 -0.603 0.000 1.226 110 W CB -0.466 28.793 29.460 -0.335 0.000 1.121 110 W HN 0.375 nan 8.180 nan 0.000 0.579 111 G N 0.374 108.334 108.800 -1.399 0.000 2.404 111 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 111 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 111 G C 1.421 176.150 174.900 -0.285 0.000 1.174 111 G CA 1.122 45.692 45.100 -0.882 0.000 0.780 111 G HN 0.215 nan 8.290 nan 0.000 0.537 112 L N 0.809 121.885 121.223 -0.245 0.000 2.046 112 L HA 0.098 4.438 4.340 -0.000 0.000 0.208 112 L C 2.647 179.424 176.870 -0.154 0.000 1.077 112 L CA 1.311 56.077 54.840 -0.123 0.000 0.747 112 L CB -0.512 41.507 42.059 -0.067 0.000 0.896 112 L HN 0.264 nan 8.230 nan 0.000 0.432 113 I N -0.158 120.263 120.570 -0.249 0.000 2.127 113 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 113 I C 2.620 178.681 176.117 -0.094 0.000 1.075 113 I CA 1.408 62.570 61.300 -0.229 0.000 1.334 113 I CB -0.693 37.052 38.000 -0.425 0.000 1.040 113 I HN 0.397 nan 8.210 nan 0.000 0.405 114 A N 0.419 123.218 122.820 -0.035 0.000 1.908 114 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 114 A C 2.244 179.815 177.584 -0.022 0.000 1.181 114 A CA 1.720 53.781 52.037 0.039 0.000 0.627 114 A CB -0.747 18.344 19.000 0.152 0.000 0.818 114 A HN 0.397 nan 8.150 nan 0.000 0.445 115 I N -0.572 119.977 120.570 -0.035 0.000 2.546 115 I HA -0.088 4.082 4.170 -0.000 0.000 0.255 115 I C 2.062 178.120 176.117 -0.100 0.000 1.163 115 I CA 0.776 62.034 61.300 -0.070 0.000 1.457 115 I CB -0.164 37.859 38.000 0.039 0.000 1.092 115 I HN 0.305 nan 8.210 nan 0.000 0.434 116 L N -0.440 120.746 121.223 -0.062 0.000 2.109 116 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 116 L C 2.442 179.270 176.870 -0.071 0.000 1.086 116 L CA 1.223 56.033 54.840 -0.050 0.000 0.760 116 L CB -1.071 40.954 42.059 -0.056 0.000 0.910 116 L HN 0.355 nan 8.230 nan 0.000 0.437 117 G N -0.537 108.218 108.800 -0.074 0.000 2.404 117 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 117 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 117 G C 1.712 176.546 174.900 -0.109 0.000 1.174 117 G CA 0.448 45.512 45.100 -0.061 0.000 0.780 117 G HN 0.209 nan 8.290 nan 0.000 0.537 118 R N 0.516 120.901 120.500 -0.191 0.000 2.083 118 R HA -0.036 4.304 4.340 -0.000 0.000 0.237 118 R C 2.865 178.895 176.300 -0.450 0.000 1.137 118 R CA 1.551 57.459 56.100 -0.320 0.000 0.951 118 R CB -0.399 29.623 30.300 -0.463 0.000 0.851 118 R HN 0.290 nan 8.270 nan 0.000 0.434 119 A N 1.117 123.615 122.820 -0.536 0.000 1.902 119 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 119 A C 2.031 179.610 177.584 -0.008 0.000 1.181 119 A CA 1.305 53.186 52.037 -0.261 0.000 0.623 119 A CB -0.622 18.408 19.000 0.050 0.000 0.818 119 A HN 0.390 nan 8.150 nan 0.000 0.443 120 L N 0.344 121.549 121.223 -0.030 0.000 1.976 120 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 120 L C 2.822 179.702 176.870 0.018 0.000 1.071 120 L CA 3.212 58.058 54.840 0.010 0.000 0.746 120 L CB -1.227 40.831 42.059 -0.002 0.000 0.890 120 L HN 0.559 nan 8.230 nan 0.000 0.432 121 T N -3.349 111.202 114.554 -0.005 0.000 2.759 121 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 121 T C 1.994 176.716 174.700 0.036 0.000 1.042 121 T CA 1.723 63.830 62.100 0.011 0.000 1.140 121 T CB -0.758 68.109 68.868 0.000 0.000 0.864 121 T HN 0.408 nan 8.240 nan 0.000 0.455 122 S N 0.577 116.306 115.700 0.048 0.000 2.353 122 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 122 S C 2.432 177.095 174.600 0.105 0.000 1.035 122 S CA 1.424 59.690 58.200 0.111 0.000 1.025 122 S CB -1.015 62.327 63.200 0.236 0.000 0.902 122 S HN 0.742 nan 8.310 nan 0.000 0.440 123 C N 1.694 121.057 119.300 0.105 0.000 2.425 123 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 123 C C 2.731 177.763 174.990 0.071 0.000 1.280 123 C CA 0.623 59.696 59.018 0.090 0.000 1.744 123 C CB -1.286 26.507 27.740 0.088 0.000 1.989 123 C HN 0.573 nan 8.230 nan 0.000 0.491 124 M N 0.270 119.906 119.600 0.059 0.000 2.117 124 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 124 M C 2.495 178.827 176.300 0.054 0.000 1.065 124 M CA 1.452 56.783 55.300 0.052 0.000 1.114 124 M CB -0.996 31.627 32.600 0.038 0.000 1.361 124 M HN 0.463 nan 8.290 nan 0.000 0.408 125 R N 0.286 120.817 120.500 0.052 0.000 2.073 125 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 125 R C 1.875 178.214 176.300 0.064 0.000 1.134 125 R CA 2.064 58.194 56.100 0.050 0.000 0.952 125 R CB -0.436 29.896 30.300 0.055 0.000 0.850 125 R HN 0.249 nan 8.270 nan 0.000 0.433 126 T N 1.378 115.975 114.554 0.072 0.000 2.788 126 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 126 T C 1.854 176.600 174.700 0.077 0.000 1.044 126 T CA 1.439 63.583 62.100 0.073 0.000 1.139 126 T CB -0.084 68.827 68.868 0.071 0.000 0.867 126 T HN 0.230 nan 8.240 nan 0.000 0.454 127 I N 0.706 121.323 120.570 0.079 0.000 2.315 127 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 127 I C 2.720 178.916 176.117 0.132 0.000 1.117 127 I CA 1.206 62.559 61.300 0.089 0.000 1.404 127 I CB -0.294 37.754 38.000 0.081 0.000 1.071 127 I HN 0.317 nan 8.210 nan 0.000 0.419 128 E N 1.020 121.297 120.200 0.128 0.000 2.150 128 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 128 E C 1.397 178.126 176.600 0.214 0.000 0.985 128 E CA 1.328 57.827 56.400 0.165 0.000 0.814 128 E CB 0.099 29.812 29.700 0.022 0.000 0.752 128 E HN 0.417 nan 8.360 nan 0.000 0.466 129 D N 0.084 120.571 120.400 0.144 0.000 2.264 129 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 129 D C 1.696 178.107 176.300 0.184 0.000 0.966 129 D CA 0.565 54.657 54.000 0.153 0.000 0.864 129 D CB 0.126 40.991 40.800 0.109 0.000 0.933 129 D HN 0.209 nan 8.370 nan 0.000 0.499 130 L N -0.283 121.031 121.223 0.153 0.000 2.168 130 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 130 L C 2.253 179.195 176.870 0.121 0.000 1.078 130 L CA 0.892 55.796 54.840 0.108 0.000 0.780 130 L CB -0.518 41.574 42.059 0.055 0.000 0.939 130 L HN -0.031 nan 8.230 nan 0.000 0.451 131 M N -1.761 117.929 119.600 0.150 0.000 2.632 131 M HA -0.092 4.388 4.480 -0.000 0.000 0.256 131 M C 0.293 176.443 176.300 -0.249 0.000 1.080 131 M CA 1.357 56.648 55.300 -0.015 0.000 1.084 131 M CB -0.022 32.589 32.600 0.018 0.000 1.439 131 M HN 0.095 nan 8.290 nan 0.000 0.509 132 F N -3.293 116.689 119.950 0.052 0.000 2.859 132 F HA 0.174 4.701 4.527 -0.000 0.000 0.324 132 F C 1.477 177.311 175.800 0.057 0.000 1.158 132 F CA -0.578 57.445 58.000 0.038 0.000 1.147 132 F CB -0.622 38.388 39.000 0.017 0.000 1.137 132 F HN 0.046 nan 8.300 nan 0.000 0.516 133 H N 1.247 120.387 119.070 0.116 0.000 2.292 133 H HA -0.195 4.361 4.556 0.000 0.000 0.292 133 H C 1.546 176.896 175.328 0.037 0.000 1.100 133 H CA 2.760 58.846 56.048 0.063 0.000 1.238 133 H CB 0.087 29.870 29.762 0.034 0.000 1.355 133 H HN 0.123 nan 8.280 nan 0.000 0.484 134 D N 0.227 120.579 120.400 -0.081 0.000 2.091 134 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 134 D C 2.461 178.706 176.300 -0.091 0.000 0.980 134 D CA 1.117 55.024 54.000 -0.156 0.000 0.831 134 D CB -0.225 40.535 40.800 -0.067 0.000 0.987 134 D HN 0.352 nan 8.370 nan 0.000 0.460 135 I N 1.508 122.069 120.570 -0.014 0.000 2.315 135 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 135 I C 2.089 178.204 176.117 -0.003 0.000 1.125 135 I CA 1.187 62.496 61.300 0.016 0.000 1.392 135 I CB -0.753 37.306 38.000 0.099 0.000 1.065 135 I HN 0.062 nan 8.210 nan 0.000 0.424 136 K N 0.261 120.656 120.400 -0.008 0.000 2.103 136 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 136 K C 2.052 178.579 176.600 -0.122 0.000 1.052 136 K CA 0.871 57.122 56.287 -0.060 0.000 0.945 136 K CB -0.062 32.417 32.500 -0.034 0.000 0.722 136 K HN 0.473 nan 8.250 nan 0.000 0.443 137 Q N 0.332 120.035 119.800 -0.161 0.000 2.123 137 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 137 Q C 2.175 178.122 176.000 -0.087 0.000 0.966 137 Q CA 0.979 56.683 55.803 -0.166 0.000 0.845 137 Q CB -0.073 28.525 28.738 -0.233 0.000 0.907 137 Q HN 0.093 nan 8.270 nan 0.000 0.439 138 R N 1.479 121.942 120.500 -0.063 0.000 2.080 138 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 138 R C 1.888 178.218 176.300 0.051 0.000 1.137 138 R CA 1.527 57.624 56.100 -0.005 0.000 0.943 138 R CB -0.503 29.792 30.300 -0.008 0.000 0.846 138 R HN 0.235 nan 8.270 nan 0.000 0.431 139 I N 0.245 120.824 120.570 0.015 0.000 2.614 139 I HA -0.143 4.026 4.170 -0.000 0.000 0.258 139 I C 2.109 178.289 176.117 0.106 0.000 1.189 139 I CA 1.038 62.371 61.300 0.055 0.000 1.462 139 I CB -0.343 37.611 38.000 -0.076 0.000 1.092 139 I HN 0.296 nan 8.210 nan 0.000 0.442 140 A N 0.861 123.675 122.820 -0.009 0.000 1.970 140 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 140 A C 2.412 180.044 177.584 0.080 0.000 1.170 140 A CA 1.392 53.410 52.037 -0.031 0.000 0.645 140 A CB -1.006 17.907 19.000 -0.145 0.000 0.816 140 A HN 0.419 nan 8.150 nan 0.000 0.447 141 G N -1.007 107.839 108.800 0.077 0.000 2.404 141 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 141 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 141 G C 1.456 176.432 174.900 0.127 0.000 1.174 141 G CA 1.029 46.171 45.100 0.069 0.000 0.780 141 G HN 0.476 nan 8.290 nan 0.000 0.537 142 F N 0.715 120.713 119.950 0.081 0.000 2.091 142 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 142 F C 2.234 178.135 175.800 0.169 0.000 1.103 142 F CA 1.533 59.616 58.000 0.139 0.000 1.228 142 F CB -0.184 38.882 39.000 0.109 0.000 0.984 142 F HN 0.104 nan 8.300 nan 0.000 0.477 143 F N 0.397 120.465 119.950 0.197 0.000 2.293 143 F HA -0.131 4.396 4.527 0.000 0.000 0.300 143 F C 2.144 177.944 175.800 -0.000 0.000 1.086 143 F CA 1.184 59.246 58.000 0.103 0.000 1.375 143 F CB -0.614 38.452 39.000 0.109 0.000 1.045 143 F HN 0.001 nan 8.300 nan 0.000 0.516 144 I N -0.551 120.097 120.570 0.130 0.000 2.235 144 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 144 I C 1.896 177.963 176.117 -0.083 0.000 1.085 144 I CA 1.115 62.436 61.300 0.034 0.000 1.378 144 I CB -0.404 37.610 38.000 0.023 0.000 1.076 144 I HN -0.063 nan 8.210 nan 0.000 0.415 145 D N -0.072 120.212 120.400 -0.192 0.000 2.218 145 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 145 D C 1.662 177.640 176.300 -0.536 0.000 0.976 145 D CA 1.309 55.086 54.000 -0.372 0.000 0.853 145 D CB -0.221 40.283 40.800 -0.493 0.000 0.939 145 D HN 0.443 nan 8.370 nan 0.000 0.481 146 H N -0.518 118.321 119.070 -0.385 0.000 2.520 146 H HA 0.470 5.026 4.556 -0.000 0.000 0.284 146 H C 0.317 175.534 175.328 -0.185 0.000 1.037 146 H CA -0.174 55.644 56.048 -0.384 0.000 1.168 146 H CB 0.401 29.664 29.762 -0.832 0.000 1.497 146 H HN -0.024 nan 8.280 nan 0.000 0.547 147 A N 1.998 124.790 122.820 -0.046 0.000 2.316 147 A HA 0.388 4.708 4.320 -0.000 0.000 0.284 147 A C 0.237 177.835 177.584 0.024 0.000 1.115 147 A CA -0.553 51.493 52.037 0.016 0.000 0.812 147 A CB 0.251 19.278 19.000 0.046 0.000 1.064 147 A HN 0.560 nan 8.150 nan 0.000 0.489 148 N N -0.056 118.671 118.700 0.045 0.000 2.235 148 N HA 0.609 5.349 4.740 -0.000 0.000 0.293 148 N C -0.766 174.769 175.510 0.043 0.000 1.083 148 N CA -0.506 52.566 53.050 0.037 0.000 0.801 148 N CB 1.520 40.029 38.487 0.036 0.000 1.559 148 N HN 0.331 nan 8.380 nan 0.000 0.472 149 T N 0.186 114.760 114.554 0.033 0.000 2.936 149 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 149 T C -0.167 174.549 174.700 0.026 0.000 1.003 149 T CA -0.413 61.707 62.100 0.034 0.000 1.005 149 T CB 1.206 70.092 68.868 0.030 0.000 1.097 149 T HN 0.567 nan 8.240 nan 0.000 0.532 150 T N 0.576 115.145 114.554 0.025 0.000 2.950 150 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 150 T C 0.664 175.373 174.700 0.014 0.000 1.035 150 T CA -0.667 61.444 62.100 0.017 0.000 1.028 150 T CB 1.156 70.033 68.868 0.016 0.000 1.109 150 T HN 0.815 nan 8.240 nan 0.000 0.514 151 G N 0.621 109.427 108.800 0.010 0.000 2.265 151 G HA2 0.034 3.994 3.960 -0.000 0.000 0.240 151 G HA3 0.034 3.994 3.960 -0.000 0.000 0.240 151 G C 0.844 175.749 174.900 0.009 0.000 1.270 151 G CA -0.137 44.968 45.100 0.008 0.000 0.901 151 G HN 0.759 nan 8.290 nan 0.000 0.507 152 R N 1.457 121.963 120.500 0.009 0.000 2.193 152 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 152 R C 0.947 177.252 176.300 0.007 0.000 1.110 152 R CA 0.773 56.878 56.100 0.009 0.000 0.988 152 R CB -0.021 30.285 30.300 0.009 0.000 0.871 152 R HN 0.690 nan 8.270 nan 0.000 0.458 153 Q N 2.161 121.965 119.800 0.006 0.000 2.381 153 Q HA 0.008 4.348 4.340 -0.000 0.000 0.243 153 Q C 0.193 176.195 176.000 0.003 0.000 1.154 153 Q CA 0.189 55.995 55.803 0.004 0.000 0.899 153 Q CB 0.941 29.680 28.738 0.003 0.000 1.396 153 Q HN 0.319 nan 8.270 nan 0.000 0.485 158 V N -1.591 118.333 119.914 0.016 0.000 5.580 158 V HA -0.116 4.004 4.120 -0.000 0.000 0.301 158 V C 0.078 176.189 176.094 0.029 0.000 0.703 158 V CA 1.155 63.468 62.300 0.022 0.000 1.110 158 V CB -2.052 29.784 31.823 0.020 0.000 1.297 158 V HN 1.980 nan 8.190 nan 0.000 0.440 159 I N 1.979 122.570 120.570 0.034 0.000 2.586 159 I HA 0.818 4.988 4.170 -0.000 0.000 0.288 159 I C -0.333 175.819 176.117 0.059 0.000 1.147 159 I CA -1.182 60.146 61.300 0.047 0.000 1.047 159 I CB 2.135 40.160 38.000 0.042 0.000 1.244 159 I HN 0.156 nan 8.210 nan 0.000 0.429 160 V N 5.045 125.005 119.914 0.077 0.000 2.488 160 V HA 0.416 4.536 4.120 -0.000 0.000 0.277 160 V C 0.517 176.684 176.094 0.121 0.000 1.046 160 V CA 0.237 62.592 62.300 0.092 0.000 0.986 160 V CB 1.074 32.959 31.823 0.103 0.000 0.989 160 V HN 0.888 nan 8.190 nan 0.000 0.475 161 S N 3.402 119.171 115.700 0.114 0.000 2.566 161 S HA 0.788 5.258 4.470 -0.000 0.000 0.298 161 S C -0.642 174.041 174.600 0.139 0.000 1.083 161 S CA -0.659 57.628 58.200 0.144 0.000 0.978 161 S CB 2.190 65.460 63.200 0.117 0.000 1.073 161 S HN 0.431 nan 8.310 nan 0.000 0.491 162 V N 2.481 122.501 119.914 0.175 0.000 2.595 162 V HA 0.267 4.387 4.120 -0.000 0.000 0.269 162 V C -1.429 174.820 176.094 0.258 0.000 0.982 162 V CA -0.754 61.606 62.300 0.102 0.000 0.873 162 V CB 1.468 33.093 31.823 -0.331 0.000 1.051 162 V HN 0.839 nan 8.190 nan 0.000 0.466 163 D N 5.222 125.763 120.400 0.235 0.000 2.456 163 D HA 0.562 5.202 4.640 -0.000 0.000 0.219 163 D C -0.737 175.486 176.300 -0.129 0.000 1.126 163 D CA 0.335 54.416 54.000 0.134 0.000 0.890 163 D CB 1.077 41.936 40.800 0.097 0.000 1.025 163 D HN 0.266 nan 8.370 nan 0.000 0.511 164 F N -0.074 119.911 119.950 0.059 0.000 2.654 164 F HA 0.194 4.721 4.527 0.000 0.000 0.308 164 F C 0.572 176.419 175.800 0.079 0.000 1.108 164 F CA -0.982 57.030 58.000 0.019 0.000 0.957 164 F CB 1.730 40.730 39.000 -0.000 0.000 1.309 164 F HN -0.105 nan 8.300 nan 0.000 0.446 165 T N -1.309 113.367 114.554 0.204 0.000 2.922 165 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 165 T C 0.986 175.766 174.700 0.133 0.000 1.005 165 T CA -0.721 61.474 62.100 0.158 0.000 1.061 165 T CB 1.452 70.358 68.868 0.063 0.000 1.007 165 T HN 0.357 nan 8.240 nan 0.000 0.502 166 V N 2.214 122.206 119.914 0.130 0.000 2.317 166 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 166 V C 2.938 179.032 176.094 0.001 0.000 1.065 166 V CA 2.359 64.692 62.300 0.055 0.000 1.049 166 V CB -0.955 30.911 31.823 0.070 0.000 0.651 166 V HN 0.993 nan 8.190 nan 0.000 0.450 167 E N 0.488 120.701 120.200 0.021 0.000 2.051 167 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 167 E C 1.968 178.568 176.600 -0.001 0.000 0.991 167 E CA 1.560 57.964 56.400 0.006 0.000 0.799 167 E CB -0.591 29.119 29.700 0.016 0.000 0.748 167 E HN 0.723 nan 8.360 nan 0.000 0.449 168 E N 0.860 121.082 120.200 0.037 0.000 2.085 168 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 168 E C 2.371 178.953 176.600 -0.030 0.000 0.994 168 E CA 1.215 57.663 56.400 0.081 0.000 0.801 168 E CB -0.223 29.616 29.700 0.232 0.000 0.743 168 E HN 0.303 nan 8.360 nan 0.000 0.453 169 I N 1.021 121.495 120.570 -0.160 0.000 2.142 169 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 169 I C 2.643 178.530 176.117 -0.383 0.000 1.078 169 I CA 0.969 61.944 61.300 -0.541 0.000 1.343 169 I CB -0.459 37.214 38.000 -0.545 0.000 1.046 169 I HN 0.079 nan 8.210 nan 0.000 0.405 170 A N 1.039 123.740 122.820 -0.198 0.000 1.892 170 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 170 A C 2.148 179.678 177.584 -0.090 0.000 1.188 170 A CA 2.093 54.057 52.037 -0.122 0.000 0.631 170 A CB -0.858 18.106 19.000 -0.060 0.000 0.822 170 A HN 0.456 nan 8.150 nan 0.000 0.447 171 N N -0.010 118.651 118.700 -0.065 0.000 2.025 171 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 171 N C 1.746 177.238 175.510 -0.029 0.000 1.044 171 N CA 1.541 54.574 53.050 -0.028 0.000 0.851 171 N CB -0.395 38.092 38.487 -0.001 0.000 1.036 171 N HN 0.312 nan 8.380 nan 0.000 0.422 172 L N 1.746 122.939 121.223 -0.049 0.000 1.971 172 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 172 L C 2.433 179.305 176.870 0.004 0.000 1.072 172 L CA 1.496 56.335 54.840 -0.001 0.000 0.758 172 L CB -1.343 40.736 42.059 0.033 0.000 0.889 172 L HN 0.281 nan 8.230 nan 0.000 0.433 173 I N -3.804 116.722 120.570 -0.074 0.000 3.001 173 I HA 0.134 4.304 4.170 -0.000 0.000 0.268 173 I C 1.661 177.766 176.117 -0.020 0.000 1.267 173 I CA 0.921 62.203 61.300 -0.031 0.000 1.472 173 I CB -0.238 37.712 38.000 -0.084 0.000 1.089 173 I HN 0.386 nan 8.210 nan 0.000 0.468 174 G N 0.783 109.566 108.800 -0.028 0.000 3.400 174 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.209 174 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.209 174 G C 0.485 175.374 174.900 -0.019 0.000 1.411 174 G CA 0.098 45.188 45.100 -0.015 0.000 0.917 174 G HN 0.496 nan 8.290 nan 0.000 0.570 175 S N 1.567 117.255 115.700 -0.020 0.000 2.527 175 S HA 0.355 4.825 4.470 -0.000 0.000 0.274 175 S C 1.226 175.822 174.600 -0.007 0.000 1.349 175 S CA 0.659 58.852 58.200 -0.012 0.000 1.011 175 S CB 0.542 63.739 63.200 -0.005 0.000 0.837 175 S HN 2.005 nan 8.310 nan 0.000 0.524 176 S N 1.013 116.717 115.700 0.006 0.000 2.572 176 S HA 0.091 4.561 4.470 -0.000 0.000 0.267 176 S C 1.066 175.675 174.600 0.014 0.000 1.361 176 S CA -0.358 57.850 58.200 0.013 0.000 1.009 176 S CB 0.413 63.627 63.200 0.025 0.000 0.888 176 S HN 0.768 nan 8.310 nan 0.000 0.553 177 R N 0.440 120.946 120.500 0.011 0.000 2.090 177 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 177 R C 2.446 178.758 176.300 0.020 0.000 1.110 177 R CA 1.476 57.581 56.100 0.008 0.000 0.973 177 R CB -0.366 29.939 30.300 0.008 0.000 0.869 177 R HN 0.911 nan 8.270 nan 0.000 0.440 178 Q N -0.703 119.118 119.800 0.034 0.000 2.187 178 Q HA -0.066 4.274 4.340 -0.000 0.000 0.199 178 Q C 1.400 177.443 176.000 0.072 0.000 0.957 178 Q CA 1.613 57.442 55.803 0.043 0.000 0.857 178 Q CB 0.289 29.055 28.738 0.047 0.000 0.929 178 Q HN 0.264 nan 8.270 nan 0.000 0.453 179 T N -0.031 114.591 114.554 0.113 0.000 2.777 179 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 179 T C 1.687 176.486 174.700 0.165 0.000 1.040 179 T CA 1.650 63.894 62.100 0.240 0.000 1.141 179 T CB -0.300 68.693 68.868 0.209 0.000 0.868 179 T HN 0.369 nan 8.240 nan 0.000 0.444 180 T N 1.327 115.921 114.554 0.067 0.000 2.708 180 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 180 T C 2.285 176.971 174.700 -0.023 0.000 1.037 180 T CA 1.484 63.588 62.100 0.008 0.000 1.146 180 T CB -0.556 68.290 68.868 -0.037 0.000 0.865 180 T HN 0.347 nan 8.240 nan 0.000 0.435 181 S N 0.380 116.073 115.700 -0.012 0.000 2.374 181 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 181 S C 2.158 176.719 174.600 -0.066 0.000 1.037 181 S CA 2.028 60.217 58.200 -0.018 0.000 1.024 181 S CB -0.729 62.472 63.200 0.002 0.000 0.861 181 S HN 0.583 nan 8.310 nan 0.000 0.456 182 T N 1.722 116.204 114.554 -0.120 0.000 2.770 182 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 182 T C 2.116 176.614 174.700 -0.336 0.000 1.039 182 T CA 1.164 63.096 62.100 -0.279 0.000 1.142 182 T CB -0.709 67.853 68.868 -0.510 0.000 0.868 182 T HN 0.510 nan 8.240 nan 0.000 0.435 183 A N 1.533 124.190 122.820 -0.272 0.000 1.865 183 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 183 A C 2.260 179.762 177.584 -0.135 0.000 1.191 183 A CA 1.479 53.420 52.037 -0.161 0.000 0.623 183 A CB -0.921 18.086 19.000 0.012 0.000 0.826 183 A HN 0.391 nan 8.150 nan 0.000 0.444 184 L N 0.660 121.809 121.223 -0.124 0.000 2.017 184 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 184 L C 1.894 178.712 176.870 -0.087 0.000 1.073 184 L CA 2.403 57.158 54.840 -0.142 0.000 0.745 184 L CB -0.998 40.987 42.059 -0.122 0.000 0.894 184 L HN 0.499 nan 8.230 nan 0.000 0.432 185 N N -1.331 117.333 118.700 -0.061 0.000 2.205 185 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 185 N C 1.902 177.386 175.510 -0.044 0.000 1.015 185 N CA 1.146 54.178 53.050 -0.031 0.000 0.862 185 N CB -0.117 38.346 38.487 -0.039 0.000 0.986 185 N HN 0.457 nan 8.380 nan 0.000 0.429 186 S N 1.227 116.875 115.700 -0.088 0.000 2.355 186 S HA -0.028 4.442 4.470 -0.000 0.000 0.222 186 S C 1.930 176.527 174.600 -0.005 0.000 1.031 186 S CA 0.719 58.879 58.200 -0.066 0.000 0.993 186 S CB -0.225 62.907 63.200 -0.113 0.000 0.859 186 S HN 0.214 nan 8.310 nan 0.000 0.453 187 L N 0.951 122.160 121.223 -0.024 0.000 2.131 187 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 187 L C 2.376 179.292 176.870 0.077 0.000 1.092 187 L CA 1.098 55.957 54.840 0.031 0.000 0.759 187 L CB -0.454 41.540 42.059 -0.108 0.000 0.903 187 L HN 0.391 nan 8.230 nan 0.000 0.435 188 I N -0.336 120.250 120.570 0.027 0.000 2.286 188 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 188 I C 2.431 178.576 176.117 0.046 0.000 1.115 188 I CA 1.268 62.601 61.300 0.054 0.000 1.392 188 I CB -0.253 37.791 38.000 0.073 0.000 1.065 188 I HN 0.252 nan 8.210 nan 0.000 0.418 189 K N 1.066 121.488 120.400 0.036 0.000 2.009 189 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 189 K C 1.740 178.352 176.600 0.020 0.000 1.049 189 K CA 1.569 57.872 56.287 0.027 0.000 0.929 189 K CB -0.283 32.232 32.500 0.025 0.000 0.714 189 K HN 0.323 nan 8.250 nan 0.000 0.440 190 E N -0.157 120.071 120.200 0.046 0.000 2.510 190 E HA -0.089 4.261 4.350 -0.000 0.000 0.202 190 E C 0.908 177.400 176.600 -0.179 0.000 1.072 190 E CA 0.419 56.813 56.400 -0.010 0.000 0.883 190 E CB -0.141 29.665 29.700 0.176 0.000 0.818 190 E HN 0.567 nan 8.360 nan 0.000 0.548 191 G N 0.185 108.940 108.800 -0.075 0.000 2.168 191 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 191 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 191 G C 0.558 175.402 174.900 -0.094 0.000 0.977 191 G CA 0.654 45.699 45.100 -0.093 0.000 0.659 191 G HN 0.420 nan 8.290 nan 0.000 0.533 192 Y N -0.179 120.120 120.300 -0.001 0.000 2.293 192 Y HA 0.317 4.867 4.550 -0.000 0.000 0.291 192 Y C 1.772 177.670 175.900 -0.003 0.000 1.137 192 Y CA 1.212 59.307 58.100 -0.008 0.000 1.202 192 Y CB 0.259 38.695 38.460 -0.040 0.000 0.990 192 Y HN 0.337 nan 8.280 nan 0.000 0.537 193 I N -0.608 120.046 120.570 0.141 0.000 2.533 193 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 193 I C -0.725 175.495 176.117 0.173 0.000 1.056 193 I CA -0.598 60.775 61.300 0.122 0.000 1.057 193 I CB 1.996 39.937 38.000 -0.099 0.000 1.240 193 I HN -0.274 nan 8.210 nan 0.000 0.423 194 S N 4.896 120.731 115.700 0.225 0.000 2.525 194 S HA 0.546 5.016 4.470 -0.000 0.000 0.290 194 S C -0.352 174.385 174.600 0.229 0.000 1.152 194 S CA -0.691 57.617 58.200 0.181 0.000 1.072 194 S CB 1.710 64.985 63.200 0.125 0.000 1.027 194 S HN 0.536 nan 8.310 nan 0.000 0.500 195 R N 1.833 122.398 120.500 0.107 0.000 2.265 195 R HA 0.278 4.618 4.340 -0.000 0.000 0.328 195 R C -0.738 175.503 176.300 -0.099 0.000 0.969 195 R CA -0.239 55.802 56.100 -0.099 0.000 0.832 195 R CB 0.392 30.620 30.300 -0.120 0.000 1.139 195 R HN 0.633 nan 8.270 nan 0.000 0.457 196 Q N 3.475 123.202 119.800 -0.121 0.000 2.815 196 Q HA 0.304 4.644 4.340 -0.000 0.000 0.329 196 Q C -0.517 175.455 176.000 -0.046 0.000 1.037 196 Q CA -0.167 55.605 55.803 -0.051 0.000 1.002 196 Q CB 1.758 30.492 28.738 -0.007 0.000 1.274 196 Q HN 1.023 nan 8.270 nan 0.000 0.452 197 G N 1.511 110.264 108.800 -0.079 0.000 2.690 197 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 197 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 197 G C -0.838 174.001 174.900 -0.103 0.000 1.277 197 G CA -1.019 44.060 45.100 -0.035 0.000 0.799 197 G HN 0.521 nan 8.290 nan 0.000 0.613 198 R N 0.518 120.980 120.500 -0.064 0.000 2.623 198 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 198 R C 1.596 177.792 176.300 -0.172 0.000 1.043 198 R CA 1.286 57.331 56.100 -0.090 0.000 1.083 198 R CB -0.041 30.238 30.300 -0.035 0.000 0.974 198 R HN 2.576 nan 8.270 nan 0.000 0.436 199 G N 2.911 111.634 108.800 -0.129 0.000 2.168 199 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 199 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 199 G C -0.561 174.048 174.900 -0.485 0.000 0.997 199 G CA 0.515 45.478 45.100 -0.227 0.000 0.708 199 G HN 0.764 nan 8.290 nan 0.000 0.520 200 H N -1.495 117.566 119.070 -0.015 0.000 3.181 200 H HA 0.515 5.071 4.556 -0.000 0.000 0.331 200 H C -0.852 174.395 175.328 -0.134 0.000 0.988 200 H CA -0.727 55.323 56.048 0.003 0.000 1.449 200 H CB 0.915 30.654 29.762 -0.039 0.000 1.749 200 H HN 0.240 nan 8.280 nan 0.000 0.501 201 Y N 0.665 121.114 120.300 0.249 0.000 2.662 201 Y HA 0.566 5.116 4.550 -0.000 0.000 0.335 201 Y C 0.701 176.739 175.900 0.229 0.000 1.066 201 Y CA -0.729 57.529 58.100 0.264 0.000 1.116 201 Y CB 1.999 40.713 38.460 0.424 0.000 1.308 201 Y HN 0.510 nan 8.280 nan 0.000 0.502 202 T N -1.207 113.589 114.554 0.403 0.000 2.900 202 T HA 0.690 5.040 4.350 -0.000 0.000 0.303 202 T C -1.131 173.742 174.700 0.287 0.000 1.142 202 T CA -0.705 61.560 62.100 0.275 0.000 1.007 202 T CB 1.339 70.309 68.868 0.170 0.000 1.156 202 T HN 0.459 nan 8.240 nan 0.000 0.490 203 I N 2.483 123.194 120.570 0.236 0.000 2.412 203 I HA 0.314 4.484 4.170 -0.000 0.000 0.279 203 I C -2.539 173.667 176.117 0.147 0.000 1.063 203 I CA -2.339 59.091 61.300 0.217 0.000 1.193 203 I CB 1.247 39.387 38.000 0.234 0.000 1.370 203 I HN 0.363 nan 8.210 nan 0.000 0.479 204 P HA 0.021 nan 4.420 nan 0.000 0.271 204 P C -0.003 177.344 177.300 0.079 0.000 1.220 204 P CA -0.052 63.096 63.100 0.080 0.000 0.768 204 P CB 0.368 32.100 31.700 0.054 0.000 0.848 205 N N 2.229 120.967 118.700 0.065 0.000 2.513 205 N HA -0.187 4.553 4.740 -0.000 0.000 0.300 205 N C 0.344 175.909 175.510 0.092 0.000 1.359 205 N CA 0.121 53.209 53.050 0.064 0.000 0.673 205 N CB -0.112 38.403 38.487 0.045 0.000 0.980 205 N HN 0.335 nan 8.380 nan 0.000 0.515 206 L N 4.727 126.002 121.223 0.086 0.000 2.291 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 206 L C 2.048 178.971 176.870 0.089 0.000 1.120 206 L CA 1.227 56.124 54.840 0.096 0.000 0.799 206 L CB 0.026 42.132 42.059 0.077 0.000 0.925 206 L HN 0.511 nan 8.230 nan 0.000 0.446 207 V N -0.402 119.558 119.914 0.077 0.000 2.515 207 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 207 V C 2.608 178.761 176.094 0.098 0.000 1.058 207 V CA 1.773 64.115 62.300 0.070 0.000 1.064 207 V CB -0.651 31.204 31.823 0.053 0.000 0.675 207 V HN 0.458 nan 8.190 nan 0.000 0.461 208 R N -0.534 120.049 120.500 0.138 0.000 2.073 208 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 208 R C 2.242 178.743 176.300 0.335 0.000 1.120 208 R CA 1.171 57.416 56.100 0.240 0.000 0.967 208 R CB -0.499 29.920 30.300 0.199 0.000 0.862 208 R HN 0.364 nan 8.270 nan 0.000 0.436 209 L N 2.020 123.411 121.223 0.280 0.000 2.083 209 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 209 L C 2.302 179.168 176.870 -0.007 0.000 1.083 209 L CA 1.806 56.721 54.840 0.124 0.000 0.752 209 L CB -0.365 41.779 42.059 0.142 0.000 0.899 209 L HN 0.020 nan 8.230 nan 0.000 0.433 210 K N -0.481 119.945 120.400 0.043 0.000 2.097 210 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 210 K C 1.855 178.452 176.600 -0.005 0.000 1.049 210 K CA 1.365 57.661 56.287 0.015 0.000 0.933 210 K CB -0.216 32.302 32.500 0.030 0.000 0.717 210 K HN 0.441 nan 8.250 nan 0.000 0.442 211 A N 0.643 123.477 122.820 0.023 0.000 2.066 211 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 211 A C 1.912 179.467 177.584 -0.048 0.000 1.157 211 A CA 1.244 53.295 52.037 0.024 0.000 0.670 211 A CB -0.308 18.747 19.000 0.091 0.000 0.804 211 A HN 0.419 nan 8.150 nan 0.000 0.453 212 A N -1.091 121.611 122.820 -0.195 0.000 2.359 212 A HA 0.661 4.981 4.320 -0.000 0.000 0.240 212 A C 0.849 178.278 177.584 -0.259 0.000 1.306 212 A CA 0.699 52.489 52.037 -0.413 0.000 0.898 212 A CB -0.844 17.466 19.000 -1.150 0.000 0.956 212 A HN 0.940 nan 8.150 nan 0.000 0.497 213 A N 0.000 122.735 122.820 -0.142 0.000 2.254 213 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 213 A CA 0.000 51.973 52.037 -0.107 0.000 0.836 213 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486