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 3gpa_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.930 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 1.838 123.089 121.223 0.046 0.000 2.462 1 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 1 L C 0.329 177.240 176.870 0.067 0.000 1.166 1 L CA 0.760 55.636 54.840 0.061 0.000 0.880 1 L CB 0.659 42.747 42.059 0.048 0.000 1.142 1 L HN 0.344 nan 8.230 nan 0.000 0.473 2 Q N 4.350 124.205 119.800 0.090 0.000 2.496 2 Q HA 0.643 4.983 4.340 -0.000 0.000 0.286 2 Q C -0.991 175.059 176.000 0.085 0.000 1.103 2 Q CA -1.058 54.790 55.803 0.076 0.000 0.813 2 Q CB 2.356 31.134 28.738 0.066 0.000 1.444 2 Q HN 0.493 nan 8.270 nan 0.000 0.443 3 R N -0.014 120.524 120.500 0.063 0.000 2.637 3 R HA 0.675 5.015 4.340 -0.000 0.000 0.291 3 R C -0.910 175.421 176.300 0.050 0.000 0.963 3 R CA -0.451 55.685 56.100 0.059 0.000 0.901 3 R CB 2.290 32.613 30.300 0.038 0.000 1.160 3 R HN 0.486 nan 8.270 nan 0.000 0.457 4 T N 1.544 116.130 114.554 0.053 0.000 2.896 4 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 4 T C -1.633 173.121 174.700 0.090 0.000 1.108 4 T CA -0.693 61.438 62.100 0.053 0.000 1.004 4 T CB 1.354 70.220 68.868 -0.005 0.000 1.159 4 T HN 0.379 nan 8.240 nan 0.000 0.499 5 L N 3.973 125.272 121.223 0.128 0.000 2.296 5 L HA 0.831 5.171 4.340 -0.000 0.000 0.286 5 L C -1.218 175.769 176.870 0.196 0.000 1.023 5 L CA -0.429 54.522 54.840 0.184 0.000 0.812 5 L CB 1.195 43.427 42.059 0.289 0.000 1.223 5 L HN 0.441 nan 8.230 nan 0.000 0.421 6 V N 6.313 126.328 119.914 0.168 0.000 2.495 6 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 6 V C -0.172 175.970 176.094 0.079 0.000 1.031 6 V CA -0.549 61.849 62.300 0.164 0.000 0.871 6 V CB 1.826 33.797 31.823 0.247 0.000 0.988 6 V HN 0.596 nan 8.190 nan 0.000 0.432 7 L N 5.499 126.767 121.223 0.075 0.000 2.296 7 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 7 L C -0.806 176.075 176.870 0.019 0.000 1.023 7 L CA -0.668 54.112 54.840 -0.100 0.000 0.812 7 L CB 1.835 43.698 42.059 -0.327 0.000 1.223 7 L HN 0.459 nan 8.230 nan 0.000 0.421 8 I N 3.857 124.451 120.570 0.039 0.000 2.312 8 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 8 I C 0.439 176.633 176.117 0.129 0.000 1.031 8 I CA 0.075 61.434 61.300 0.099 0.000 1.293 8 I CB 0.619 38.686 38.000 0.110 0.000 1.403 8 I HN 0.459 nan 8.210 nan 0.000 0.484 9 K N 7.428 127.895 120.400 0.113 0.000 2.102 9 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 9 K C -1.623 175.052 176.600 0.124 0.000 1.021 9 K CA -1.342 54.977 56.287 0.053 0.000 0.913 9 K CB 0.206 32.779 32.500 0.122 0.000 1.062 9 K HN 0.198 nan 8.250 nan 0.000 0.485 10 P HA -0.176 nan 4.420 nan 0.000 0.220 10 P C 0.409 177.846 177.300 0.229 0.000 1.148 10 P CA 1.192 64.307 63.100 0.024 0.000 0.803 10 P CB 0.061 31.605 31.700 -0.260 0.000 0.782 11 D N -0.089 120.501 120.400 0.317 0.000 2.219 11 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 11 D C 1.711 178.131 176.300 0.200 0.000 0.970 11 D CA 1.284 55.466 54.000 0.304 0.000 0.851 11 D CB -0.992 40.004 40.800 0.326 0.000 0.943 11 D HN 0.109 nan 8.370 nan 0.000 0.488 12 A N 0.057 122.987 122.820 0.183 0.000 1.930 12 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 12 A C 2.006 179.586 177.584 -0.008 0.000 1.175 12 A CA 0.776 52.844 52.037 0.052 0.000 0.627 12 A CB -0.970 18.017 19.000 -0.022 0.000 0.815 12 A HN 0.188 nan 8.150 nan 0.000 0.443 13 F N -0.136 119.855 119.950 0.068 0.000 2.163 13 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 13 F C 2.457 178.294 175.800 0.063 0.000 1.094 13 F CA 1.497 59.540 58.000 0.072 0.000 1.290 13 F CB -0.165 38.885 39.000 0.083 0.000 1.017 13 F HN 0.237 nan 8.300 nan 0.000 0.483 14 E N 0.763 121.113 120.200 0.251 0.000 2.077 14 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 14 E C 1.717 178.381 176.600 0.107 0.000 0.989 14 E CA 1.117 57.614 56.400 0.162 0.000 0.800 14 E CB -0.029 29.761 29.700 0.151 0.000 0.746 14 E HN 0.385 nan 8.360 nan 0.000 0.452 15 R N -0.301 120.251 120.500 0.088 0.000 2.359 15 R HA 0.144 4.484 4.340 -0.000 0.000 0.231 15 R C 0.294 176.608 176.300 0.024 0.000 0.913 15 R CA 0.284 56.414 56.100 0.050 0.000 1.075 15 R CB 0.393 30.720 30.300 0.044 0.000 1.087 15 R HN -0.082 nan 8.270 nan 0.000 0.515 16 S N 0.718 116.429 115.700 0.018 0.000 3.631 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.366 16 S C 0.379 174.952 174.600 -0.045 0.000 0.993 16 S CA 0.478 58.667 58.200 -0.017 0.000 1.167 16 S CB -1.225 61.977 63.200 0.003 0.000 0.909 16 S HN 0.410 nan 8.310 nan 0.000 0.478 17 L N -0.674 120.508 121.223 -0.070 0.000 2.959 17 L HA 0.194 4.534 4.340 -0.000 0.000 0.259 17 L C 1.804 178.609 176.870 -0.107 0.000 1.185 17 L CA -0.094 54.707 54.840 -0.064 0.000 0.998 17 L CB 0.316 42.357 42.059 -0.031 0.000 1.337 17 L HN 0.309 nan 8.230 nan 0.000 0.555 18 V N 0.674 120.467 119.914 -0.201 0.000 2.255 18 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 18 V C 2.709 178.726 176.094 -0.129 0.000 1.051 18 V CA 2.296 64.437 62.300 -0.266 0.000 1.018 18 V CB -0.612 30.904 31.823 -0.511 0.000 0.641 18 V HN 0.564 nan 8.190 nan 0.000 0.445 19 A N -0.155 122.607 122.820 -0.097 0.000 1.930 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 19 A C 2.176 179.744 177.584 -0.027 0.000 1.175 19 A CA 1.827 53.836 52.037 -0.046 0.000 0.627 19 A CB -0.485 18.492 19.000 -0.038 0.000 0.815 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 E N 0.521 120.700 120.200 -0.034 0.000 2.058 20 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 20 E C 1.642 178.233 176.600 -0.015 0.000 0.997 20 E CA 1.779 58.166 56.400 -0.021 0.000 0.801 20 E CB -0.403 29.283 29.700 -0.022 0.000 0.746 20 E HN 0.641 nan 8.360 nan 0.000 0.450 21 I N -0.235 120.323 120.570 -0.020 0.000 2.202 21 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 21 I C 2.525 178.646 176.117 0.007 0.000 1.091 21 I CA 1.188 62.483 61.300 -0.009 0.000 1.368 21 I CB -0.246 37.750 38.000 -0.007 0.000 1.058 21 I HN 0.197 nan 8.210 nan 0.000 0.410 22 M N 0.220 119.837 119.600 0.028 0.000 2.213 22 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 22 M C 2.321 178.652 176.300 0.052 0.000 1.062 22 M CA 1.835 57.185 55.300 0.082 0.000 1.105 22 M CB -0.749 31.914 32.600 0.105 0.000 1.385 22 M HN 0.368 nan 8.290 nan 0.000 0.417 23 G N 0.142 108.957 108.800 0.024 0.000 2.422 23 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 23 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 23 G C 1.644 176.546 174.900 0.005 0.000 1.146 23 G CA 0.540 45.650 45.100 0.016 0.000 0.769 23 G HN 0.376 nan 8.290 nan 0.000 0.547 24 R N -0.277 120.220 120.500 -0.006 0.000 2.092 24 R HA 0.100 4.440 4.340 -0.000 0.000 0.231 24 R C 2.523 178.812 176.300 -0.019 0.000 1.119 24 R CA 0.953 57.046 56.100 -0.012 0.000 0.970 24 R CB -0.281 30.009 30.300 -0.017 0.000 0.864 24 R HN 0.391 nan 8.270 nan 0.000 0.440 25 I N 0.234 120.766 120.570 -0.064 0.000 2.233 25 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 25 I C 2.493 178.596 176.117 -0.024 0.000 1.093 25 I CA 1.182 62.401 61.300 -0.135 0.000 1.380 25 I CB -0.298 37.410 38.000 -0.487 0.000 1.067 25 I HN 0.240 nan 8.210 nan 0.000 0.413 26 E N 1.585 121.784 120.200 -0.000 0.000 2.118 26 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 26 E C 2.014 178.628 176.600 0.023 0.000 0.992 26 E CA 1.362 57.794 56.400 0.053 0.000 0.804 26 E CB 0.107 29.849 29.700 0.070 0.000 0.741 26 E HN 0.376 nan 8.360 nan 0.000 0.458 27 K N 0.097 120.503 120.400 0.011 0.000 2.365 27 K HA -0.068 4.252 4.320 -0.000 0.000 0.199 27 K C 1.761 178.349 176.600 -0.020 0.000 1.045 27 K CA 0.567 56.851 56.287 -0.005 0.000 0.962 27 K CB 0.091 32.589 32.500 -0.003 0.000 0.759 27 K HN -0.066 nan 8.250 nan 0.000 0.469 28 K N 0.853 121.252 120.400 -0.002 0.000 2.437 28 K HA 0.012 4.331 4.320 -0.000 0.000 0.198 28 K C -0.147 176.308 176.600 -0.242 0.000 1.024 28 K CA 0.123 56.384 56.287 -0.042 0.000 1.148 28 K CB -0.036 32.524 32.500 0.100 0.000 0.860 28 K HN 0.149 nan 8.250 nan 0.000 0.515 29 N N -0.427 118.169 118.700 -0.174 0.000 2.882 29 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 29 N C -1.136 174.184 175.510 -0.316 0.000 1.079 29 N CA -0.090 52.825 53.050 -0.225 0.000 0.800 29 N CB -0.947 37.384 38.487 -0.261 0.000 1.124 29 N HN 0.027 nan 8.380 nan 0.000 0.557 30 F N 1.430 121.357 119.950 -0.039 0.000 2.384 30 F HA 0.403 4.930 4.527 -0.000 0.000 0.338 30 F C 0.966 176.828 175.800 0.103 0.000 1.103 30 F CA -0.066 57.930 58.000 -0.008 0.000 1.157 30 F CB 0.856 39.775 39.000 -0.134 0.000 1.167 30 F HN -0.243 nan 8.300 nan 0.000 0.529 31 K N 3.688 124.294 120.400 0.344 0.000 2.156 31 K HA 0.478 4.797 4.320 -0.000 0.000 0.254 31 K C -0.526 176.247 176.600 0.287 0.000 0.950 31 K CA -0.616 55.825 56.287 0.257 0.000 0.849 31 K CB 2.203 34.780 32.500 0.128 0.000 1.100 31 K HN 0.562 nan 8.250 nan 0.000 0.434 32 I N 2.317 122.975 120.570 0.147 0.000 2.452 32 I HA -0.058 4.112 4.170 -0.000 0.000 0.287 32 I C 1.370 177.442 176.117 -0.074 0.000 1.079 32 I CA -0.087 61.164 61.300 -0.081 0.000 1.387 32 I CB 0.738 38.671 38.000 -0.112 0.000 1.404 32 I HN 0.276 nan 8.210 nan 0.000 0.522 33 V N 4.609 124.443 119.914 -0.133 0.000 2.795 33 V HA 0.082 4.201 4.120 -0.000 0.000 0.243 33 V C 0.610 176.591 176.094 -0.189 0.000 1.069 33 V CA 1.063 63.292 62.300 -0.118 0.000 1.089 33 V CB 0.582 32.348 31.823 -0.094 0.000 0.756 33 V HN 0.772 nan 8.190 nan 0.000 0.471 34 S N -0.109 115.400 115.700 -0.319 0.000 2.556 34 S HA 0.772 5.241 4.470 -0.000 0.000 0.271 34 S C -0.828 173.582 174.600 -0.317 0.000 1.135 34 S CA -0.405 57.550 58.200 -0.408 0.000 0.858 34 S CB 2.613 65.260 63.200 -0.921 0.000 1.114 34 S HN 0.278 nan 8.310 nan 0.000 0.468 35 M N 2.217 121.818 119.600 0.001 0.000 2.325 35 M HA 0.489 4.968 4.480 -0.000 0.000 0.285 35 M C -2.525 173.943 176.300 0.279 0.000 1.119 35 M CA -0.285 55.119 55.300 0.173 0.000 0.959 35 M CB 1.500 34.113 32.600 0.021 0.000 1.737 35 M HN 0.610 nan 8.290 nan 0.000 0.486 36 K N 3.511 124.078 120.400 0.278 0.000 2.427 36 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 36 K C -1.810 174.740 176.600 -0.084 0.000 0.931 36 K CA -0.588 55.682 56.287 -0.028 0.000 0.793 36 K CB 2.806 35.135 32.500 -0.285 0.000 1.211 36 K HN 0.577 nan 8.250 nan 0.000 0.426 37 F N 2.408 122.175 119.950 -0.306 0.000 2.415 37 F HA 0.458 4.984 4.527 -0.000 0.000 0.348 37 F C -1.383 174.189 175.800 -0.381 0.000 1.119 37 F CA -0.571 57.312 58.000 -0.194 0.000 1.069 37 F CB 0.655 39.607 39.000 -0.079 0.000 1.124 37 F HN 0.462 nan 8.300 nan 0.000 0.472 38 W N 5.629 126.405 121.300 -0.874 0.000 2.411 38 W HA 0.335 4.994 4.660 -0.000 0.000 0.317 38 W C 1.086 176.961 176.519 -1.074 0.000 1.030 38 W CA -0.530 56.386 57.345 -0.715 0.000 1.239 38 W CB 1.633 30.869 29.460 -0.374 0.000 1.304 38 W HN 0.654 nan 8.180 nan 0.000 0.437 39 S N 1.499 116.825 115.700 -0.622 0.000 2.368 39 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 39 S C 0.615 175.056 174.600 -0.266 0.000 1.030 39 S CA 0.969 58.924 58.200 -0.410 0.000 0.999 39 S CB 0.069 63.223 63.200 -0.077 0.000 0.844 39 S HN 0.475 nan 8.310 nan 0.000 0.459 40 K N 0.670 120.986 120.400 -0.140 0.000 2.656 40 K HA 0.570 4.890 4.320 -0.000 0.000 0.253 40 K C -1.155 175.417 176.600 -0.048 0.000 1.002 40 K CA -0.417 55.803 56.287 -0.113 0.000 0.880 40 K CB 1.567 34.018 32.500 -0.081 0.000 1.232 40 K HN 0.280 nan 8.250 nan 0.000 0.456 41 A N 4.809 127.559 122.820 -0.118 0.000 2.477 41 A HA 0.324 4.644 4.320 -0.000 0.000 0.246 41 A C -2.263 175.198 177.584 -0.206 0.000 1.078 41 A CA -0.903 50.998 52.037 -0.227 0.000 0.770 41 A CB -0.376 18.406 19.000 -0.364 0.000 1.011 41 A HN 0.494 nan 8.150 nan 0.000 0.494 42 P HA 0.043 nan 4.420 nan 0.000 0.262 42 P C 0.820 177.989 177.300 -0.219 0.000 1.182 42 P CA 0.063 63.048 63.100 -0.191 0.000 0.761 42 P CB 0.421 31.992 31.700 -0.215 0.000 0.795 43 R N 4.476 124.888 120.500 -0.147 0.000 2.127 43 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 43 R C 1.923 178.141 176.300 -0.137 0.000 1.134 43 R CA 1.580 57.602 56.100 -0.130 0.000 0.975 43 R CB -0.360 29.887 30.300 -0.089 0.000 0.865 43 R HN 0.536 nan 8.270 nan 0.000 0.447 44 N N 0.237 118.848 118.700 -0.148 0.000 2.069 44 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 44 N C 1.503 176.875 175.510 -0.230 0.000 1.031 44 N CA 1.183 54.145 53.050 -0.147 0.000 0.852 44 N CB 0.035 38.440 38.487 -0.137 0.000 1.018 44 N HN 0.138 nan 8.380 nan 0.000 0.423 45 L N 1.692 122.683 121.223 -0.387 0.000 2.046 45 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 45 L C 2.371 178.930 176.870 -0.519 0.000 1.077 45 L CA 0.953 55.386 54.840 -0.678 0.000 0.747 45 L CB -0.971 40.398 42.059 -1.150 0.000 0.896 45 L HN 0.284 nan 8.230 nan 0.000 0.432 46 I N -0.524 119.873 120.570 -0.288 0.000 2.286 46 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 46 I C 2.395 178.538 176.117 0.043 0.000 1.115 46 I CA 1.157 62.413 61.300 -0.074 0.000 1.392 46 I CB -0.989 36.973 38.000 -0.064 0.000 1.065 46 I HN 0.416 nan 8.210 nan 0.000 0.418 47 E N 0.264 120.477 120.200 0.022 0.000 2.072 47 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 47 E C 2.186 178.894 176.600 0.181 0.000 0.982 47 E CA 0.752 57.272 56.400 0.199 0.000 0.803 47 E CB -0.067 29.738 29.700 0.176 0.000 0.755 47 E HN 0.546 nan 8.360 nan 0.000 0.453 48 Q N -0.071 119.732 119.800 0.006 0.000 2.030 48 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 48 Q C 2.157 178.150 176.000 -0.011 0.000 0.986 48 Q CA 1.787 57.564 55.803 -0.043 0.000 0.843 48 Q CB -0.302 28.334 28.738 -0.171 0.000 0.904 48 Q HN 0.402 nan 8.270 nan 0.000 0.420 49 H N -0.689 118.288 119.070 -0.156 0.000 2.319 49 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 49 H C 0.601 175.857 175.328 -0.120 0.000 1.097 49 H CA 1.818 57.768 56.048 -0.163 0.000 1.285 49 H CB -0.018 29.636 29.762 -0.180 0.000 1.368 49 H HN 0.275 nan 8.280 nan 0.000 0.495 50 Y N 0.884 121.371 120.300 0.312 0.000 2.645 50 Y HA 0.065 4.615 4.550 -0.000 0.000 0.307 50 Y C 1.783 177.938 175.900 0.425 0.000 1.151 50 Y CA -0.335 58.000 58.100 0.393 0.000 1.291 50 Y CB 0.236 38.918 38.460 0.371 0.000 1.135 50 Y HN 0.351 nan 8.280 nan 0.000 0.523 51 K N -0.156 120.439 120.400 0.325 0.000 2.160 51 K HA -0.269 4.050 4.320 -0.000 0.000 0.206 51 K C 1.094 177.730 176.600 0.061 0.000 1.047 51 K CA 2.167 58.542 56.287 0.146 0.000 0.930 51 K CB -0.167 32.362 32.500 0.049 0.000 0.720 51 K HN 0.293 nan 8.250 nan 0.000 0.450 52 E N 0.252 120.529 120.200 0.127 0.000 2.268 52 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 52 E C 1.399 177.930 176.600 -0.115 0.000 0.995 52 E CA 0.913 57.302 56.400 -0.018 0.000 0.836 52 E CB 0.049 29.717 29.700 -0.054 0.000 0.763 52 E HN 0.501 nan 8.360 nan 0.000 0.491 53 H N -1.206 117.904 119.070 0.067 0.000 2.551 53 H HA 0.120 4.676 4.556 -0.000 0.000 0.271 53 H C 1.817 176.960 175.328 -0.308 0.000 0.984 53 H CA 0.765 56.830 56.048 0.028 0.000 1.164 53 H CB 0.490 30.440 29.762 0.314 0.000 1.437 53 H HN 0.171 nan 8.280 nan 0.000 0.550 54 S N 0.774 116.118 115.700 -0.594 0.000 2.440 54 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 54 S C 1.590 175.761 174.600 -0.715 0.000 1.010 54 S CA 1.137 58.478 58.200 -1.430 0.000 0.972 54 S CB 0.065 62.658 63.200 -1.012 0.000 0.774 54 S HN 0.181 nan 8.310 nan 0.000 0.501 55 E N 0.785 120.752 120.200 -0.388 0.000 2.472 55 E HA 0.226 4.576 4.350 -0.000 0.000 0.196 55 E C 0.308 176.786 176.600 -0.204 0.000 1.033 55 E CA 0.085 56.342 56.400 -0.239 0.000 0.886 55 E CB 0.017 29.613 29.700 -0.172 0.000 0.944 55 E HN 0.563 nan 8.360 nan 0.000 0.492 56 Q N -0.262 119.371 119.800 -0.279 0.000 2.354 56 Q HA 0.109 4.449 4.340 -0.000 0.000 0.244 56 Q C 1.334 177.146 176.000 -0.313 0.000 0.969 56 Q CA 0.239 55.813 55.803 -0.382 0.000 0.885 56 Q CB 1.141 29.350 28.738 -0.882 0.000 1.241 56 Q HN 0.141 nan 8.270 nan 0.000 0.461 57 S N 0.532 116.105 115.700 -0.211 0.000 2.423 57 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 57 S C 1.514 176.114 174.600 -0.001 0.000 1.014 57 S CA 1.280 59.447 58.200 -0.056 0.000 0.965 57 S CB -0.481 62.731 63.200 0.019 0.000 0.785 57 S HN 0.677 nan 8.310 nan 0.000 0.495 58 Y N -0.743 119.611 120.300 0.090 0.000 2.529 58 Y HA 0.399 4.949 4.550 -0.000 0.000 0.290 58 Y C 1.680 177.623 175.900 0.072 0.000 1.177 58 Y CA -1.093 57.040 58.100 0.055 0.000 1.305 58 Y CB -0.959 37.512 38.460 0.018 0.000 1.047 58 Y HN 0.217 nan 8.280 nan 0.000 0.522 59 F N 2.314 122.163 119.950 -0.168 0.000 2.091 59 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 59 F C 1.814 177.627 175.800 0.022 0.000 1.103 59 F CA 2.100 60.059 58.000 -0.069 0.000 1.228 59 F CB -0.192 38.743 39.000 -0.109 0.000 0.984 59 F HN 0.066 nan 8.300 nan 0.000 0.477 60 N N 0.565 119.260 118.700 -0.008 0.000 2.106 60 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 60 N C 1.420 176.883 175.510 -0.078 0.000 1.029 60 N CA 1.621 54.620 53.050 -0.085 0.000 0.848 60 N CB -0.790 37.713 38.487 0.026 0.000 1.007 60 N HN 0.349 nan 8.380 nan 0.000 0.423 61 D N 0.901 121.300 120.400 -0.002 0.000 2.117 61 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 61 D C 2.083 178.403 176.300 0.033 0.000 0.987 61 D CA 0.358 54.371 54.000 0.022 0.000 0.829 61 D CB -0.321 40.504 40.800 0.043 0.000 0.961 61 D HN 0.141 nan 8.370 nan 0.000 0.460 62 L N 0.480 121.712 121.223 0.015 0.000 2.046 62 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 62 L C 2.148 178.999 176.870 -0.031 0.000 1.077 62 L CA 1.639 56.487 54.840 0.014 0.000 0.747 62 L CB -0.631 41.385 42.059 -0.072 0.000 0.896 62 L HN 0.025 nan 8.230 nan 0.000 0.432 63 C N 0.017 119.196 119.300 -0.203 0.000 2.446 63 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 63 C C 2.365 177.287 174.990 -0.113 0.000 1.275 63 C CA 0.706 59.595 59.018 -0.214 0.000 1.727 63 C CB -1.114 26.388 27.740 -0.397 0.000 2.010 63 C HN 0.604 nan 8.230 nan 0.000 0.486 64 D N 0.225 120.585 120.400 -0.067 0.000 2.104 64 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 64 D C 1.747 178.058 176.300 0.019 0.000 0.994 64 D CA 1.290 55.277 54.000 -0.021 0.000 0.830 64 D CB -0.638 40.166 40.800 0.008 0.000 0.959 64 D HN 0.591 nan 8.370 nan 0.000 0.452 65 F N 0.800 120.712 119.950 -0.065 0.000 2.134 65 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 65 F C 2.098 177.873 175.800 -0.043 0.000 1.097 65 F CA 1.109 59.081 58.000 -0.047 0.000 1.264 65 F CB -0.031 38.942 39.000 -0.046 0.000 1.001 65 F HN -0.182 nan 8.300 nan 0.000 0.479 66 M N -0.222 119.142 119.600 -0.393 0.000 2.460 66 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 66 M C 1.820 177.918 176.300 -0.335 0.000 1.071 66 M CA 0.664 55.684 55.300 -0.466 0.000 1.096 66 M CB -0.733 31.754 32.600 -0.188 0.000 1.408 66 M HN 0.240 nan 8.290 nan 0.000 0.463 67 V N 0.172 119.943 119.914 -0.237 0.000 3.483 67 V HA 0.037 4.157 4.120 -0.000 0.000 0.301 67 V C 1.762 177.764 176.094 -0.154 0.000 1.389 67 V CA 0.862 63.052 62.300 -0.182 0.000 1.101 67 V CB -0.154 31.590 31.823 -0.131 0.000 0.971 67 V HN 0.518 nan 8.190 nan 0.000 0.434 68 S N -0.624 114.977 115.700 -0.164 0.000 2.561 68 S HA 0.396 4.865 4.470 -0.000 0.000 0.225 68 S C 0.878 175.423 174.600 -0.091 0.000 0.977 68 S CA 0.542 58.692 58.200 -0.083 0.000 0.926 68 S CB 0.234 63.436 63.200 0.004 0.000 0.769 68 S HN 0.832 nan 8.310 nan 0.000 0.533 69 G N 0.421 109.122 108.800 -0.164 0.000 2.554 69 G HA2 0.575 4.535 3.960 -0.000 0.000 0.306 69 G HA3 0.575 4.535 3.960 -0.000 0.000 0.306 69 G C -3.574 171.142 174.900 -0.308 0.000 1.320 69 G CA -1.236 43.761 45.100 -0.172 0.000 0.800 69 G HN 0.088 nan 8.290 nan 0.000 0.481 70 P HA 0.611 nan 4.420 nan 0.000 0.274 70 P C -0.611 176.236 177.300 -0.754 0.000 1.246 70 P CA -0.282 62.334 63.100 -0.806 0.000 0.795 70 P CB 1.116 32.058 31.700 -1.263 0.000 1.006 71 I N 0.265 120.488 120.570 -0.578 0.000 2.894 71 I HA 0.408 4.578 4.170 -0.000 0.000 0.302 71 I C -0.790 175.337 176.117 0.017 0.000 1.188 71 I CA -0.784 60.401 61.300 -0.192 0.000 1.014 71 I CB 2.110 39.957 38.000 -0.254 0.000 1.242 71 I HN 0.112 nan 8.210 nan 0.000 0.430 72 I N 3.468 124.152 120.570 0.191 0.000 2.436 72 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 72 I C -0.426 175.714 176.117 0.039 0.000 1.010 72 I CA -0.427 61.005 61.300 0.219 0.000 1.098 72 I CB 2.095 40.289 38.000 0.323 0.000 1.266 72 I HN 0.493 nan 8.210 nan 0.000 0.434 73 S N 7.250 122.977 115.700 0.045 0.000 2.462 73 S HA 0.803 5.273 4.470 -0.000 0.000 0.294 73 S C -0.658 174.071 174.600 0.216 0.000 1.144 73 S CA -0.621 57.529 58.200 -0.084 0.000 1.088 73 S CB 1.258 64.246 63.200 -0.352 0.000 1.009 73 S HN 0.465 nan 8.310 nan 0.000 0.484 74 I N 2.226 122.856 120.570 0.100 0.000 2.582 74 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 74 I C -1.076 174.938 176.117 -0.171 0.000 1.066 74 I CA -1.264 59.983 61.300 -0.089 0.000 1.053 74 I CB 2.408 40.187 38.000 -0.368 0.000 1.241 74 I HN 0.384 nan 8.210 nan 0.000 0.421 75 V N 5.916 125.610 119.914 -0.366 0.000 2.350 75 V HA 0.339 4.459 4.120 -0.000 0.000 0.276 75 V C -0.783 175.143 176.094 -0.279 0.000 1.028 75 V CA -0.443 61.686 62.300 -0.285 0.000 0.860 75 V CB 0.789 32.384 31.823 -0.381 0.000 0.990 75 V HN 0.441 nan 8.190 nan 0.000 0.453 76 Y N 2.961 123.234 120.300 -0.045 0.000 2.361 76 Y HA 0.551 5.101 4.550 -0.000 0.000 0.332 76 Y C 0.412 176.325 175.900 0.022 0.000 1.101 76 Y CA -0.391 57.703 58.100 -0.010 0.000 1.137 76 Y CB 1.786 40.212 38.460 -0.055 0.000 1.207 76 Y HN 0.636 nan 8.280 nan 0.000 0.463 77 E N 1.674 122.042 120.200 0.279 0.000 2.238 77 E HA 0.743 5.093 4.350 -0.000 0.000 0.267 77 E C -0.739 176.069 176.600 0.345 0.000 0.887 77 E CA -0.688 55.846 56.400 0.224 0.000 0.769 77 E CB 1.952 31.724 29.700 0.121 0.000 1.187 77 E HN 0.856 nan 8.360 nan 0.000 0.416 78 G N 1.260 110.255 108.800 0.325 0.000 2.320 78 G HA2 0.102 4.062 3.960 -0.000 0.000 0.297 78 G HA3 0.102 4.062 3.960 -0.000 0.000 0.297 78 G C -1.057 173.998 174.900 0.258 0.000 1.344 78 G CA -0.754 44.508 45.100 0.270 0.000 0.851 78 G HN 0.424 nan 8.290 nan 0.000 0.567 79 T N 0.825 115.442 114.554 0.106 0.000 2.867 79 T HA 0.353 4.703 4.350 -0.000 0.000 0.297 79 T C 0.726 175.548 174.700 0.203 0.000 0.989 79 T CA 1.723 63.884 62.100 0.102 0.000 1.159 79 T CB 0.746 69.621 68.868 0.013 0.000 0.928 79 T HN 1.167 nan 8.240 nan 0.000 0.538 80 D N 1.474 121.963 120.400 0.148 0.000 2.811 80 D HA -0.263 4.377 4.640 -0.000 0.000 0.231 80 D C 1.235 177.631 176.300 0.161 0.000 1.157 80 D CA 0.837 54.915 54.000 0.131 0.000 0.716 80 D CB -0.991 39.873 40.800 0.107 0.000 1.077 80 D HN 0.693 nan 8.370 nan 0.000 0.428 81 A N -0.305 122.629 122.820 0.190 0.000 1.917 81 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 81 A C 2.409 179.893 177.584 -0.168 0.000 1.182 81 A CA 1.628 53.663 52.037 -0.003 0.000 0.633 81 A CB -0.454 18.562 19.000 0.026 0.000 0.819 81 A HN 0.567 nan 8.150 nan 0.000 0.448 82 I N -1.060 119.478 120.570 -0.054 0.000 2.142 82 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 82 I C 2.867 178.944 176.117 -0.066 0.000 1.078 82 I CA 1.630 62.894 61.300 -0.060 0.000 1.343 82 I CB -0.420 37.573 38.000 -0.011 0.000 1.046 82 I HN 0.427 nan 8.210 nan 0.000 0.405 83 S N 0.643 116.328 115.700 -0.026 0.000 2.368 83 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 83 S C 2.105 176.689 174.600 -0.026 0.000 1.030 83 S CA 1.288 59.480 58.200 -0.014 0.000 0.999 83 S CB -0.063 63.145 63.200 0.013 0.000 0.844 83 S HN 0.236 nan 8.310 nan 0.000 0.459 84 K N 0.786 121.176 120.400 -0.015 0.000 2.097 84 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 84 K C 2.054 178.593 176.600 -0.101 0.000 1.050 84 K CA 0.990 57.288 56.287 0.018 0.000 0.938 84 K CB -0.455 32.182 32.500 0.228 0.000 0.718 84 K HN 0.488 nan 8.250 nan 0.000 0.442 85 I N 0.566 120.965 120.570 -0.284 0.000 2.500 85 I HA -0.165 4.004 4.170 -0.000 0.000 0.252 85 I C 2.539 178.549 176.117 -0.177 0.000 1.142 85 I CA 0.546 61.644 61.300 -0.336 0.000 1.451 85 I CB -0.137 37.564 38.000 -0.499 0.000 1.093 85 I HN 0.103 nan 8.210 nan 0.000 0.430 86 R N 0.956 121.377 120.500 -0.132 0.000 2.105 86 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 86 R C 2.344 178.611 176.300 -0.055 0.000 1.135 86 R CA 1.391 57.441 56.100 -0.084 0.000 0.967 86 R CB -0.278 29.987 30.300 -0.059 0.000 0.861 86 R HN 0.393 nan 8.270 nan 0.000 0.442 87 R N -0.081 120.393 120.500 -0.044 0.000 2.090 87 R HA -0.074 4.266 4.340 -0.000 0.000 0.228 87 R C 2.228 178.514 176.300 -0.023 0.000 1.110 87 R CA 0.677 56.764 56.100 -0.022 0.000 0.973 87 R CB -0.254 30.044 30.300 -0.004 0.000 0.869 87 R HN 0.042 nan 8.270 nan 0.000 0.440 88 L N 1.554 122.754 121.223 -0.039 0.000 2.012 88 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 88 L C 2.632 179.479 176.870 -0.038 0.000 1.073 88 L CA 1.779 56.596 54.840 -0.039 0.000 0.748 88 L CB -1.001 41.018 42.059 -0.066 0.000 0.891 88 L HN 0.242 nan 8.230 nan 0.000 0.431 89 Q N -0.637 119.132 119.800 -0.051 0.000 2.077 89 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 89 Q C 1.365 177.355 176.000 -0.017 0.000 0.989 89 Q CA 1.501 57.284 55.803 -0.033 0.000 0.853 89 Q CB -0.243 28.470 28.738 -0.041 0.000 0.907 89 Q HN 0.550 nan 8.270 nan 0.000 0.418 90 G N 1.180 109.970 108.800 -0.017 0.000 2.582 90 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.288 90 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.288 90 G C -0.260 174.638 174.900 -0.002 0.000 1.247 90 G CA 0.415 45.510 45.100 -0.008 0.000 0.972 90 G HN 0.894 nan 8.290 nan 0.000 0.557 91 N N -2.676 116.023 118.700 -0.002 0.000 2.934 91 N HA 0.573 5.313 4.740 -0.000 0.000 0.253 91 N C 0.375 175.882 175.510 -0.004 0.000 1.466 91 N CA -0.298 52.751 53.050 -0.001 0.000 0.858 91 N CB 0.548 39.035 38.487 0.000 0.000 1.459 91 N HN 0.574 nan 8.380 nan 0.000 0.532 92 I N -0.154 120.411 120.570 -0.008 0.000 3.001 92 I HA 0.131 4.301 4.170 -0.000 0.000 0.268 92 I C 1.111 177.223 176.117 -0.009 0.000 1.267 92 I CA 0.760 62.054 61.300 -0.011 0.000 1.472 92 I CB -0.395 37.594 38.000 -0.019 0.000 1.089 92 I HN 0.575 nan 8.210 nan 0.000 0.468 93 L N -1.000 120.219 121.223 -0.007 0.000 2.585 93 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 93 L C 0.195 177.062 176.870 -0.004 0.000 1.113 93 L CA 0.255 55.092 54.840 -0.006 0.000 0.876 93 L CB -0.226 41.831 42.059 -0.004 0.000 1.072 93 L HN -0.007 nan 8.230 nan 0.000 0.468 94 T N 1.072 115.624 114.554 -0.003 0.000 2.963 94 T HA 0.334 4.684 4.350 -0.000 0.000 0.343 94 T C -2.450 172.248 174.700 -0.003 0.000 1.146 94 T CA -1.382 60.717 62.100 -0.002 0.000 1.016 94 T CB 1.211 70.078 68.868 -0.002 0.000 1.046 94 T HN -0.210 nan 8.240 nan 0.000 0.496 95 P HA 0.253 nan 4.420 nan 0.000 0.268 95 P C 1.224 178.523 177.300 -0.002 0.000 1.208 95 P CA 0.968 64.067 63.100 -0.003 0.000 0.777 95 P CB 0.396 32.094 31.700 -0.002 0.000 0.875 96 G N 0.508 109.306 108.800 -0.003 0.000 2.258 96 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 96 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 96 G C 0.404 175.302 174.900 -0.003 0.000 1.006 96 G CA 0.403 45.502 45.100 -0.002 0.000 0.620 96 G HN 0.850 nan 8.290 nan 0.000 0.511 97 T N -1.129 113.422 114.554 -0.004 0.000 2.912 97 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 97 T C 1.726 176.423 174.700 -0.006 0.000 0.989 97 T CA -0.156 61.941 62.100 -0.006 0.000 0.995 97 T CB 1.595 70.459 68.868 -0.007 0.000 1.077 97 T HN 0.209 nan 8.240 nan 0.000 0.531 98 I N 0.376 120.941 120.570 -0.009 0.000 2.127 98 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 98 I C 3.109 179.225 176.117 -0.001 0.000 1.075 98 I CA 1.415 62.711 61.300 -0.006 0.000 1.334 98 I CB -0.339 37.655 38.000 -0.009 0.000 1.040 98 I HN 0.654 nan 8.210 nan 0.000 0.405 99 R N 0.531 121.032 120.500 0.000 0.000 2.115 99 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 99 R C 2.398 178.697 176.300 -0.002 0.000 1.111 99 R CA 1.193 57.295 56.100 0.002 0.000 0.976 99 R CB -0.567 29.735 30.300 0.004 0.000 0.870 99 R HN 0.468 nan 8.270 nan 0.000 0.445 100 G N 1.110 109.908 108.800 -0.003 0.000 2.402 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 100 G C 0.849 175.746 174.900 -0.004 0.000 1.162 100 G CA 0.853 45.950 45.100 -0.004 0.000 0.777 100 G HN 0.207 nan 8.290 nan 0.000 0.539 101 D N -0.151 120.247 120.400 -0.003 0.000 2.249 101 D HA 0.087 4.726 4.640 -0.000 0.000 0.205 101 D C 2.299 178.597 176.300 -0.002 0.000 0.962 101 D CA 0.479 54.477 54.000 -0.003 0.000 0.860 101 D CB 0.301 41.099 40.800 -0.003 0.000 0.955 101 D HN 0.341 nan 8.370 nan 0.000 0.505 102 L N -0.802 120.420 121.223 -0.001 0.000 2.840 102 L HA 0.417 4.756 4.340 -0.000 0.000 0.249 102 L C 0.622 177.493 176.870 0.002 0.000 1.119 102 L CA -0.138 54.702 54.840 0.001 0.000 0.930 102 L CB 0.701 42.761 42.059 0.002 0.000 1.295 102 L HN -0.159 nan 8.230 nan 0.000 0.534 103 A N 0.032 122.852 122.820 -0.000 0.000 2.430 103 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 103 A C -0.641 176.935 177.584 -0.013 0.000 1.124 103 A CA -0.279 51.756 52.037 -0.004 0.000 0.766 103 A CB 1.450 20.451 19.000 0.002 0.000 1.328 103 A HN 0.063 nan 8.150 nan 0.000 0.424 104 N N 0.060 118.746 118.700 -0.024 0.000 2.581 104 N HA 0.245 4.984 4.740 -0.000 0.000 0.274 104 N C -1.793 173.690 175.510 -0.045 0.000 1.629 104 N CA 0.014 53.047 53.050 -0.029 0.000 0.884 104 N CB 0.488 38.962 38.487 -0.022 0.000 1.423 104 N HN 0.732 nan 8.380 nan 0.000 0.507 105 D N -0.631 119.733 120.400 -0.061 0.000 2.736 105 D HA 0.259 4.899 4.640 -0.000 0.000 0.223 105 D C 1.483 177.720 176.300 -0.106 0.000 1.231 105 D CA -0.629 53.317 54.000 -0.090 0.000 0.818 105 D CB 1.192 41.918 40.800 -0.123 0.000 1.587 105 D HN -0.029 nan 8.370 nan 0.000 0.463 106 I N 0.798 121.296 120.570 -0.120 0.000 2.394 106 I HA 0.020 4.190 4.170 -0.000 0.000 0.251 106 I C 1.866 177.869 176.117 -0.192 0.000 1.136 106 I CA 1.078 62.295 61.300 -0.138 0.000 1.425 106 I CB -0.872 37.045 38.000 -0.139 0.000 1.079 106 I HN 0.416 nan 8.210 nan 0.000 0.425 107 R N 1.577 121.933 120.500 -0.241 0.000 2.056 107 R HA 0.123 4.463 4.340 -0.000 0.000 0.215 107 R C 0.680 176.720 176.300 -0.433 0.000 1.205 107 R CA 0.242 56.138 56.100 -0.340 0.000 1.020 107 R CB 0.172 30.226 30.300 -0.410 0.000 0.911 107 R HN 0.308 nan 8.270 nan 0.000 0.451 108 E N 2.193 122.077 120.200 -0.525 0.000 1.814 108 E HA 0.018 4.368 4.350 -0.000 0.000 0.264 108 E C -0.801 175.732 176.600 -0.113 0.000 1.179 108 E CA -0.106 56.017 56.400 -0.462 0.000 0.972 108 E CB 0.436 29.866 29.700 -0.450 0.000 1.077 108 E HN 0.430 nan 8.360 nan 0.000 0.417 109 N N 3.833 122.538 118.700 0.008 0.000 2.299 109 N HA 0.098 4.838 4.740 -0.000 0.000 0.246 109 N C 0.628 176.193 175.510 0.092 0.000 1.254 109 N CA -0.341 52.730 53.050 0.036 0.000 0.879 109 N CB 0.144 38.636 38.487 0.009 0.000 1.214 109 N HN 0.482 nan 8.380 nan 0.000 0.510 110 L N -1.761 119.555 121.223 0.154 0.000 3.570 110 L HA -0.251 4.089 4.340 -0.000 0.000 0.382 110 L C -0.047 176.898 176.870 0.126 0.000 0.698 110 L CA 1.587 56.508 54.840 0.135 0.000 2.990 110 L CB -1.044 41.060 42.059 0.075 0.000 0.731 110 L HN 0.438 nan 8.230 nan 0.000 0.725 111 I N -1.207 119.437 120.570 0.124 0.000 2.752 111 I HA 0.480 4.650 4.170 -0.000 0.000 0.295 111 I C -0.813 175.404 176.117 0.166 0.000 1.219 111 I CA -0.647 60.722 61.300 0.116 0.000 1.030 111 I CB 2.105 40.144 38.000 0.065 0.000 1.259 111 I HN 0.174 nan 8.210 nan 0.000 0.423 112 H N 6.131 125.246 119.070 0.075 0.000 2.524 112 H HA 0.871 5.427 4.556 -0.000 0.000 0.353 112 H C -1.460 173.923 175.328 0.092 0.000 1.136 112 H CA -0.246 55.870 56.048 0.112 0.000 1.193 112 H CB 1.903 31.746 29.762 0.134 0.000 1.558 112 H HN 0.741 nan 8.280 nan 0.000 0.515 113 A N 3.239 125.690 122.820 -0.615 0.000 2.414 113 A HA 0.521 4.841 4.320 -0.000 0.000 0.306 113 A C -0.591 176.648 177.584 -0.574 0.000 1.054 113 A CA -0.785 50.987 52.037 -0.441 0.000 0.724 113 A CB 1.288 20.170 19.000 -0.197 0.000 1.267 113 A HN 0.776 nan 8.150 nan 0.000 0.418 114 S N 1.022 116.591 115.700 -0.219 0.000 2.563 114 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 114 S C 0.486 175.057 174.600 -0.049 0.000 1.331 114 S CA 0.568 58.743 58.200 -0.040 0.000 1.047 114 S CB 0.503 63.741 63.200 0.063 0.000 0.859 114 S HN 0.802 nan 8.310 nan 0.000 0.514 115 D N -0.837 119.569 120.400 0.010 0.000 2.433 115 D HA 0.135 4.775 4.640 -0.000 0.000 0.211 115 D C 0.261 176.575 176.300 0.024 0.000 1.114 115 D CA -0.149 53.859 54.000 0.013 0.000 0.837 115 D CB 0.002 40.827 40.800 0.042 0.000 0.984 115 D HN 0.425 nan 8.370 nan 0.000 0.505 116 S N -1.463 114.255 115.700 0.030 0.000 2.587 116 S HA 0.250 4.720 4.470 -0.000 0.000 0.269 116 S C 0.406 175.026 174.600 0.033 0.000 1.154 116 S CA -0.778 57.440 58.200 0.030 0.000 0.824 116 S CB 1.336 64.556 63.200 0.033 0.000 1.118 116 S HN -0.123 nan 8.310 nan 0.000 0.462 117 E N 0.618 120.836 120.200 0.030 0.000 2.110 117 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 117 E C 0.678 177.300 176.600 0.036 0.000 0.988 117 E CA 1.564 57.983 56.400 0.033 0.000 0.804 117 E CB -0.220 29.497 29.700 0.029 0.000 0.745 117 E HN 0.619 nan 8.360 nan 0.000 0.458 118 D N 0.520 120.939 120.400 0.032 0.000 2.092 118 D HA -0.111 4.528 4.640 -0.000 0.000 0.193 118 D C 2.155 178.479 176.300 0.039 0.000 0.994 118 D CA 1.139 55.158 54.000 0.031 0.000 0.828 118 D CB -0.368 40.447 40.800 0.025 0.000 0.963 118 D HN -0.046 nan 8.370 nan 0.000 0.450 119 S N 0.576 116.302 115.700 0.045 0.000 2.359 119 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 119 S C 2.110 176.754 174.600 0.073 0.000 1.039 119 S CA 1.514 59.748 58.200 0.057 0.000 1.042 119 S CB -0.454 62.790 63.200 0.073 0.000 0.915 119 S HN 0.403 nan 8.310 nan 0.000 0.439 120 A N 1.071 123.935 122.820 0.073 0.000 1.902 120 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 120 A C 2.381 180.023 177.584 0.096 0.000 1.181 120 A CA 1.662 53.753 52.037 0.090 0.000 0.623 120 A CB -0.950 18.090 19.000 0.066 0.000 0.818 120 A HN 0.348 nan 8.150 nan 0.000 0.443 121 V N 0.496 120.453 119.914 0.072 0.000 2.295 121 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 121 V C 2.428 178.569 176.094 0.077 0.000 1.049 121 V CA 2.445 64.787 62.300 0.069 0.000 1.024 121 V CB -0.807 31.046 31.823 0.049 0.000 0.648 121 V HN 0.649 nan 8.190 nan 0.000 0.447 122 D N 0.159 120.595 120.400 0.061 0.000 2.078 122 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 122 D C 2.207 178.548 176.300 0.069 0.000 0.990 122 D CA 1.783 55.810 54.000 0.044 0.000 0.827 122 D CB -0.164 40.646 40.800 0.018 0.000 0.975 122 D HN 0.560 nan 8.370 nan 0.000 0.451 123 E N -0.194 120.065 120.200 0.097 0.000 2.097 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 123 E C 2.461 179.279 176.600 0.365 0.000 1.000 123 E CA 0.722 57.244 56.400 0.203 0.000 0.804 123 E CB -0.132 29.699 29.700 0.218 0.000 0.740 123 E HN 0.410 nan 8.360 nan 0.000 0.454 124 I N 1.308 122.057 120.570 0.297 0.000 2.286 124 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 124 I C 2.637 178.965 176.117 0.351 0.000 1.115 124 I CA 1.368 62.886 61.300 0.363 0.000 1.392 124 I CB -0.267 37.864 38.000 0.218 0.000 1.065 124 I HN 0.143 nan 8.210 nan 0.000 0.418 125 S N 0.734 116.554 115.700 0.199 0.000 2.406 125 S HA -0.055 4.415 4.470 -0.000 0.000 0.228 125 S C 1.970 176.606 174.600 0.060 0.000 1.020 125 S CA 0.567 58.846 58.200 0.130 0.000 0.965 125 S CB -0.672 62.570 63.200 0.071 0.000 0.798 125 S HN 0.398 nan 8.310 nan 0.000 0.488 126 I N -0.297 120.267 120.570 -0.009 0.000 2.179 126 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 126 I C 2.222 178.117 176.117 -0.371 0.000 1.088 126 I CA 1.607 62.753 61.300 -0.257 0.000 1.357 126 I CB -0.348 37.397 38.000 -0.426 0.000 1.051 126 I HN 0.370 nan 8.210 nan 0.000 0.409 127 W N -0.593 120.702 121.300 -0.009 0.000 2.812 127 W HA 0.120 4.780 4.660 0.000 0.000 0.263 127 W C 0.306 176.517 176.519 -0.513 0.000 1.284 127 W CA -0.156 57.057 57.345 -0.220 0.000 1.430 127 W CB 0.203 29.553 29.460 -0.182 0.000 1.088 127 W HN -0.130 nan 8.180 nan 0.000 0.623 128 F N 1.293 121.410 119.950 0.280 0.000 2.794 128 F HA 0.321 4.848 4.527 -0.000 0.000 0.353 128 F C -2.111 173.758 175.800 0.115 0.000 1.371 128 F CA -2.010 56.106 58.000 0.193 0.000 1.173 128 F CB -0.034 39.069 39.000 0.171 0.000 1.693 128 F HN -0.359 nan 8.300 nan 0.000 0.606 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.169 63.100 0.114 0.000 0.800 129 P CB 0.000 31.730 31.700 0.050 0.000 0.726