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 3fbe_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN 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 0.000 174.925 174.900 0.041 0.000 0.946 0 G CA 0.000 45.117 45.100 0.029 0.000 0.502 1 L N 0.891 122.137 121.223 0.039 0.000 2.514 1 L HA 0.454 4.793 4.340 -0.000 0.000 0.280 1 L C 0.377 177.284 176.870 0.062 0.000 1.223 1 L CA 1.102 55.974 54.840 0.053 0.000 0.864 1 L CB 0.740 42.823 42.059 0.041 0.000 1.118 1 L HN 0.422 nan 8.230 nan 0.000 0.494 2 Q N 2.929 122.781 119.800 0.086 0.000 2.565 2 Q HA 0.595 4.935 4.340 -0.000 0.000 0.294 2 Q C -1.248 174.803 176.000 0.085 0.000 1.005 2 Q CA -1.062 54.788 55.803 0.077 0.000 0.771 2 Q CB 2.392 31.176 28.738 0.076 0.000 1.486 2 Q HN 0.548 nan 8.270 nan 0.000 0.422 3 R N -0.186 120.351 120.500 0.062 0.000 2.744 3 R HA 0.706 5.046 4.340 -0.000 0.000 0.279 3 R C -1.238 175.091 176.300 0.048 0.000 0.977 3 R CA -0.431 55.703 56.100 0.057 0.000 0.906 3 R CB 2.494 32.815 30.300 0.035 0.000 1.197 3 R HN 0.511 nan 8.270 nan 0.000 0.463 4 T N 1.412 115.996 114.554 0.050 0.000 2.883 4 T HA 0.475 4.825 4.350 -0.000 0.000 0.301 4 T C -1.804 172.940 174.700 0.073 0.000 1.158 4 T CA -0.634 61.495 62.100 0.049 0.000 1.007 4 T CB 1.391 70.262 68.868 0.004 0.000 1.186 4 T HN 0.359 nan 8.240 nan 0.000 0.499 5 L N 3.832 125.119 121.223 0.106 0.000 2.296 5 L HA 0.838 5.178 4.340 -0.000 0.000 0.286 5 L C -1.133 175.831 176.870 0.156 0.000 1.023 5 L CA -0.369 54.562 54.840 0.152 0.000 0.812 5 L CB 1.210 43.426 42.059 0.262 0.000 1.223 5 L HN 0.443 nan 8.230 nan 0.000 0.421 6 V N 6.263 126.248 119.914 0.118 0.000 2.555 6 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 6 V C -0.229 175.887 176.094 0.037 0.000 1.038 6 V CA -0.581 61.791 62.300 0.121 0.000 0.887 6 V CB 1.922 33.876 31.823 0.218 0.000 0.991 6 V HN 0.585 nan 8.190 nan 0.000 0.434 7 L N 5.456 126.706 121.223 0.045 0.000 2.305 7 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 7 L C -0.723 176.152 176.870 0.008 0.000 1.013 7 L CA -0.690 54.089 54.840 -0.101 0.000 0.819 7 L CB 1.754 43.657 42.059 -0.260 0.000 1.227 7 L HN 0.404 nan 8.230 nan 0.000 0.417 8 I N 3.808 124.391 120.570 0.022 0.000 2.337 8 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 8 I C 0.490 176.676 176.117 0.116 0.000 1.046 8 I CA -0.279 61.068 61.300 0.078 0.000 1.324 8 I CB 0.813 38.859 38.000 0.077 0.000 1.409 8 I HN 0.554 nan 8.210 nan 0.000 0.494 9 K N 7.648 128.110 120.400 0.103 0.000 2.107 9 K HA 0.276 4.596 4.320 -0.000 0.000 0.251 9 K C -1.500 175.163 176.600 0.105 0.000 1.012 9 K CA -1.332 54.985 56.287 0.049 0.000 0.920 9 K CB 0.458 33.022 32.500 0.108 0.000 1.033 9 K HN 0.194 nan 8.250 nan 0.000 0.478 10 P HA -0.218 nan 4.420 nan 0.000 0.218 10 P C 0.470 177.862 177.300 0.153 0.000 1.148 10 P CA 1.340 64.407 63.100 -0.054 0.000 0.822 10 P CB 0.060 31.531 31.700 -0.382 0.000 0.784 11 D N -0.298 120.244 120.400 0.236 0.000 2.219 11 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 11 D C 1.726 178.139 176.300 0.189 0.000 0.970 11 D CA 1.321 55.490 54.000 0.282 0.000 0.851 11 D CB -0.969 40.043 40.800 0.354 0.000 0.943 11 D HN 0.124 nan 8.370 nan 0.000 0.488 12 A N 0.207 123.127 122.820 0.166 0.000 1.898 12 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 12 A C 2.047 179.639 177.584 0.013 0.000 1.181 12 A CA 0.756 52.824 52.037 0.052 0.000 0.620 12 A CB -1.036 17.948 19.000 -0.025 0.000 0.819 12 A HN 0.175 nan 8.150 nan 0.000 0.442 13 F N 0.045 120.028 119.950 0.056 0.000 2.134 13 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 13 F C 2.507 178.341 175.800 0.056 0.000 1.097 13 F CA 1.643 59.681 58.000 0.063 0.000 1.264 13 F CB -0.124 38.919 39.000 0.071 0.000 1.001 13 F HN 0.232 nan 8.300 nan 0.000 0.479 14 E N 0.669 121.017 120.200 0.247 0.000 2.077 14 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 14 E C 1.782 178.446 176.600 0.106 0.000 0.989 14 E CA 1.109 57.603 56.400 0.157 0.000 0.800 14 E CB -0.055 29.732 29.700 0.145 0.000 0.746 14 E HN 0.376 nan 8.360 nan 0.000 0.452 15 R N -0.314 120.239 120.500 0.089 0.000 2.388 15 R HA 0.140 4.480 4.340 -0.000 0.000 0.247 15 R C 0.324 176.643 176.300 0.031 0.000 0.931 15 R CA 0.284 56.416 56.100 0.054 0.000 1.082 15 R CB 0.362 30.690 30.300 0.047 0.000 1.135 15 R HN -0.076 nan 8.270 nan 0.000 0.525 16 S N 0.610 116.328 115.700 0.029 0.000 3.614 16 S HA -0.139 4.331 4.470 -0.000 0.000 0.360 16 S C 0.444 175.024 174.600 -0.034 0.000 1.023 16 S CA 0.462 58.660 58.200 -0.003 0.000 1.114 16 S CB -1.204 62.003 63.200 0.012 0.000 0.907 16 S HN 0.424 nan 8.310 nan 0.000 0.470 17 L N -0.403 120.787 121.223 -0.054 0.000 2.769 17 L HA 0.169 4.508 4.340 -0.000 0.000 0.240 17 L C 1.815 178.626 176.870 -0.098 0.000 1.163 17 L CA -0.050 54.758 54.840 -0.054 0.000 0.962 17 L CB 0.215 42.260 42.059 -0.025 0.000 1.258 17 L HN 0.310 nan 8.230 nan 0.000 0.513 18 V N 0.483 120.289 119.914 -0.180 0.000 2.270 18 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 18 V C 2.696 178.715 176.094 -0.125 0.000 1.043 18 V CA 2.145 64.296 62.300 -0.249 0.000 1.014 18 V CB -0.537 30.998 31.823 -0.481 0.000 0.645 18 V HN 0.554 nan 8.190 nan 0.000 0.447 19 A N 0.022 122.788 122.820 -0.090 0.000 1.930 19 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 19 A C 2.175 179.744 177.584 -0.026 0.000 1.175 19 A CA 1.981 53.992 52.037 -0.043 0.000 0.627 19 A CB -0.524 18.457 19.000 -0.033 0.000 0.815 19 A HN 0.616 nan 8.150 nan 0.000 0.443 20 E N 0.336 120.517 120.200 -0.031 0.000 2.058 20 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 20 E C 1.617 178.208 176.600 -0.015 0.000 0.997 20 E CA 1.832 58.220 56.400 -0.020 0.000 0.801 20 E CB -0.404 29.284 29.700 -0.020 0.000 0.746 20 E HN 0.627 nan 8.360 nan 0.000 0.450 21 I N -0.245 120.313 120.570 -0.020 0.000 2.286 21 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 21 I C 2.486 178.606 176.117 0.006 0.000 1.104 21 I CA 1.056 62.350 61.300 -0.009 0.000 1.397 21 I CB -0.177 37.818 38.000 -0.008 0.000 1.072 21 I HN 0.205 nan 8.210 nan 0.000 0.417 22 M N 0.011 119.625 119.600 0.023 0.000 2.175 22 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 22 M C 2.347 178.672 176.300 0.041 0.000 1.063 22 M CA 1.798 57.142 55.300 0.074 0.000 1.119 22 M CB -0.775 31.882 32.600 0.095 0.000 1.377 22 M HN 0.374 nan 8.290 nan 0.000 0.415 23 G N 0.315 109.126 108.800 0.018 0.000 2.418 23 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 23 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 23 G C 1.625 176.525 174.900 -0.000 0.000 1.158 23 G CA 0.641 45.748 45.100 0.011 0.000 0.771 23 G HN 0.390 nan 8.290 nan 0.000 0.545 24 R N -0.414 120.080 120.500 -0.010 0.000 2.148 24 R HA 0.125 4.465 4.340 -0.000 0.000 0.227 24 R C 2.403 178.686 176.300 -0.027 0.000 1.103 24 R CA 0.673 56.764 56.100 -0.015 0.000 0.983 24 R CB -0.203 30.086 30.300 -0.018 0.000 0.874 24 R HN 0.414 nan 8.270 nan 0.000 0.451 25 I N -0.153 120.375 120.570 -0.070 0.000 2.400 25 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 25 I C 2.410 178.495 176.117 -0.053 0.000 1.109 25 I CA 0.845 62.052 61.300 -0.155 0.000 1.425 25 I CB -0.114 37.590 38.000 -0.494 0.000 1.094 25 I HN 0.166 nan 8.210 nan 0.000 0.425 26 E N 1.589 121.776 120.200 -0.022 0.000 2.077 26 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 26 E C 2.060 178.668 176.600 0.012 0.000 0.989 26 E CA 1.277 57.693 56.400 0.027 0.000 0.800 26 E CB 0.142 29.870 29.700 0.046 0.000 0.746 26 E HN 0.322 nan 8.360 nan 0.000 0.452 27 K N 0.261 120.665 120.400 0.005 0.000 2.211 27 K HA -0.128 4.191 4.320 -0.000 0.000 0.203 27 K C 1.883 178.474 176.600 -0.015 0.000 1.050 27 K CA 0.808 57.092 56.287 -0.005 0.000 0.945 27 K CB -0.013 32.485 32.500 -0.004 0.000 0.732 27 K HN -0.039 nan 8.250 nan 0.000 0.451 28 K N 1.073 121.480 120.400 0.012 0.000 2.522 28 K HA -0.027 4.293 4.320 -0.000 0.000 0.194 28 K C -0.128 176.365 176.600 -0.179 0.000 1.026 28 K CA 0.160 56.443 56.287 -0.006 0.000 1.119 28 K CB -0.143 32.445 32.500 0.145 0.000 0.856 28 K HN 0.144 nan 8.250 nan 0.000 0.513 29 N N -0.292 118.325 118.700 -0.138 0.000 2.815 29 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 29 N C -1.264 174.042 175.510 -0.341 0.000 1.114 29 N CA -0.060 52.862 53.050 -0.213 0.000 0.717 29 N CB -0.925 37.415 38.487 -0.245 0.000 1.074 29 N HN 0.051 nan 8.380 nan 0.000 0.555 30 F N 0.960 120.868 119.950 -0.071 0.000 2.397 30 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 30 F C 0.836 176.663 175.800 0.045 0.000 1.090 30 F CA -0.254 57.714 58.000 -0.053 0.000 1.065 30 F CB 1.038 39.925 39.000 -0.188 0.000 1.184 30 F HN -0.241 nan 8.300 nan 0.000 0.499 31 K N 3.073 123.666 120.400 0.322 0.000 2.203 31 K HA 0.482 4.802 4.320 -0.000 0.000 0.251 31 K C -0.657 176.136 176.600 0.321 0.000 0.944 31 K CA -0.599 55.843 56.287 0.258 0.000 0.829 31 K CB 2.332 34.910 32.500 0.131 0.000 1.125 31 K HN 0.568 nan 8.250 nan 0.000 0.430 32 I N 2.865 123.554 120.570 0.199 0.000 2.421 32 I HA -0.062 4.108 4.170 -0.000 0.000 0.291 32 I C 1.535 177.631 176.117 -0.035 0.000 1.089 32 I CA -0.150 61.151 61.300 0.002 0.000 1.354 32 I CB 0.609 38.589 38.000 -0.034 0.000 1.413 32 I HN 0.289 nan 8.210 nan 0.000 0.513 33 V N 4.815 124.676 119.914 -0.090 0.000 2.346 33 V HA -0.068 4.052 4.120 -0.000 0.000 0.244 33 V C 0.842 176.843 176.094 -0.154 0.000 1.037 33 V CA 1.325 63.566 62.300 -0.099 0.000 1.029 33 V CB -0.169 31.588 31.823 -0.108 0.000 0.663 33 V HN 0.901 nan 8.190 nan 0.000 0.454 34 S N -0.975 114.566 115.700 -0.266 0.000 2.588 34 S HA 0.752 5.222 4.470 -0.000 0.000 0.269 34 S C -0.912 173.558 174.600 -0.217 0.000 1.157 34 S CA -0.678 57.362 58.200 -0.267 0.000 0.824 34 S CB 2.573 65.500 63.200 -0.456 0.000 1.126 34 S HN 0.261 nan 8.310 nan 0.000 0.464 35 M N 1.115 120.767 119.600 0.088 0.000 2.333 35 M HA 0.509 4.989 4.480 -0.000 0.000 0.286 35 M C -2.628 173.826 176.300 0.258 0.000 1.113 35 M CA -0.271 55.156 55.300 0.211 0.000 0.959 35 M CB 1.714 34.342 32.600 0.045 0.000 1.776 35 M HN 0.818 nan 8.290 nan 0.000 0.492 36 K N 3.500 124.037 120.400 0.228 0.000 2.371 36 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 36 K C -1.833 174.690 176.600 -0.129 0.000 0.934 36 K CA -0.579 55.654 56.287 -0.091 0.000 0.798 36 K CB 2.790 35.051 32.500 -0.397 0.000 1.204 36 K HN 0.593 nan 8.250 nan 0.000 0.427 37 F N 2.834 122.579 119.950 -0.342 0.000 2.411 37 F HA 0.431 4.958 4.527 -0.000 0.000 0.352 37 F C -1.441 174.131 175.800 -0.380 0.000 1.123 37 F CA -0.656 57.217 58.000 -0.212 0.000 1.044 37 F CB 0.645 39.602 39.000 -0.071 0.000 1.135 37 F HN 0.460 nan 8.300 nan 0.000 0.461 38 W N 5.488 126.323 121.300 -0.776 0.000 2.329 38 W HA 0.352 5.012 4.660 -0.000 0.000 0.312 38 W C 1.153 177.035 176.519 -1.062 0.000 1.054 38 W CA -0.627 56.320 57.345 -0.663 0.000 1.245 38 W CB 1.442 30.697 29.460 -0.341 0.000 1.255 38 W HN 0.644 nan 8.180 nan 0.000 0.436 39 S N 1.444 116.801 115.700 -0.570 0.000 2.382 39 S HA -0.133 4.336 4.470 -0.000 0.000 0.228 39 S C 0.605 175.056 174.600 -0.248 0.000 1.027 39 S CA 0.887 58.866 58.200 -0.369 0.000 0.991 39 S CB 0.050 63.236 63.200 -0.023 0.000 0.823 39 S HN 0.492 nan 8.310 nan 0.000 0.469 40 K N 0.787 121.114 120.400 -0.122 0.000 2.652 40 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 40 K C -1.210 175.361 176.600 -0.049 0.000 0.986 40 K CA -0.468 55.756 56.287 -0.105 0.000 0.867 40 K CB 1.604 34.059 32.500 -0.076 0.000 1.201 40 K HN 0.250 nan 8.250 nan 0.000 0.450 41 A N 5.080 127.820 122.820 -0.134 0.000 2.488 41 A HA 0.297 4.617 4.320 -0.000 0.000 0.249 41 A C -2.236 175.203 177.584 -0.241 0.000 1.083 41 A CA -0.927 50.941 52.037 -0.282 0.000 0.768 41 A CB -0.407 18.363 19.000 -0.383 0.000 1.017 41 A HN 0.495 nan 8.150 nan 0.000 0.496 42 P HA 0.003 nan 4.420 nan 0.000 0.260 42 P C 0.869 178.030 177.300 -0.231 0.000 1.172 42 P CA 0.178 63.153 63.100 -0.209 0.000 0.760 42 P CB 0.394 31.956 31.700 -0.230 0.000 0.773 43 R N 4.406 124.815 120.500 -0.151 0.000 2.105 43 R HA -0.221 4.118 4.340 -0.000 0.000 0.239 43 R C 2.002 178.225 176.300 -0.129 0.000 1.135 43 R CA 1.649 57.673 56.100 -0.126 0.000 0.967 43 R CB -0.381 29.869 30.300 -0.083 0.000 0.861 43 R HN 0.543 nan 8.270 nan 0.000 0.442 44 N N 0.164 118.780 118.700 -0.141 0.000 2.036 44 N HA -0.223 4.517 4.740 -0.000 0.000 0.195 44 N C 1.566 176.943 175.510 -0.222 0.000 1.037 44 N CA 1.547 54.513 53.050 -0.141 0.000 0.855 44 N CB -0.019 38.384 38.487 -0.141 0.000 1.033 44 N HN 0.097 nan 8.380 nan 0.000 0.423 45 L N 1.666 122.654 121.223 -0.392 0.000 2.013 45 L HA -0.180 4.159 4.340 -0.000 0.000 0.212 45 L C 2.364 178.933 176.870 -0.500 0.000 1.073 45 L CA 1.205 55.627 54.840 -0.697 0.000 0.753 45 L CB -0.927 40.406 42.059 -1.210 0.000 0.890 45 L HN 0.345 nan 8.230 nan 0.000 0.432 46 I N -0.739 119.677 120.570 -0.257 0.000 2.226 46 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 46 I C 2.458 178.653 176.117 0.129 0.000 1.100 46 I CA 1.193 62.502 61.300 0.016 0.000 1.374 46 I CB -1.014 36.989 38.000 0.005 0.000 1.057 46 I HN 0.416 nan 8.210 nan 0.000 0.413 47 E N 0.317 120.558 120.200 0.068 0.000 2.072 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 47 E C 2.223 178.937 176.600 0.190 0.000 0.985 47 E CA 0.945 57.483 56.400 0.229 0.000 0.801 47 E CB -0.027 29.795 29.700 0.202 0.000 0.750 47 E HN 0.530 nan 8.360 nan 0.000 0.452 48 Q N -0.319 119.493 119.800 0.020 0.000 2.030 48 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 48 Q C 2.146 178.143 176.000 -0.005 0.000 0.986 48 Q CA 1.805 57.587 55.803 -0.035 0.000 0.843 48 Q CB -0.324 28.320 28.738 -0.157 0.000 0.904 48 Q HN 0.415 nan 8.270 nan 0.000 0.420 49 H N -0.872 118.121 119.070 -0.127 0.000 2.390 49 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 49 H C 0.421 175.627 175.328 -0.204 0.000 1.106 49 H CA 1.580 57.535 56.048 -0.154 0.000 1.297 49 H CB 0.121 29.828 29.762 -0.091 0.000 1.375 49 H HN 0.252 nan 8.280 nan 0.000 0.509 50 Y N 0.638 121.104 120.300 0.277 0.000 2.708 50 Y HA 0.097 4.647 4.550 -0.000 0.000 0.287 50 Y C 1.664 177.809 175.900 0.409 0.000 1.145 50 Y CA -0.431 57.882 58.100 0.355 0.000 1.249 50 Y CB 0.298 38.945 38.460 0.313 0.000 1.152 50 Y HN 0.282 nan 8.280 nan 0.000 0.532 51 K N -0.222 120.359 120.400 0.302 0.000 2.089 51 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 51 K C 1.110 177.756 176.600 0.076 0.000 1.048 51 K CA 2.323 58.697 56.287 0.144 0.000 0.926 51 K CB -0.268 32.255 32.500 0.038 0.000 0.714 51 K HN 0.261 nan 8.250 nan 0.000 0.448 52 E N 0.340 120.603 120.200 0.106 0.000 2.267 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 52 E C 1.489 178.013 176.600 -0.126 0.000 0.998 52 E CA 1.161 57.538 56.400 -0.039 0.000 0.830 52 E CB -0.062 29.582 29.700 -0.094 0.000 0.751 52 E HN 0.515 nan 8.360 nan 0.000 0.491 53 H N -1.151 117.983 119.070 0.107 0.000 2.551 53 H HA 0.140 4.696 4.556 -0.000 0.000 0.271 53 H C 1.841 177.034 175.328 -0.224 0.000 0.984 53 H CA 0.749 56.843 56.048 0.077 0.000 1.164 53 H CB 0.423 30.386 29.762 0.334 0.000 1.437 53 H HN 0.180 nan 8.280 nan 0.000 0.550 54 S N 1.053 116.462 115.700 -0.486 0.000 2.402 54 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 54 S C 1.444 175.640 174.600 -0.674 0.000 1.030 54 S CA 1.311 58.777 58.200 -1.224 0.000 1.003 54 S CB -0.087 62.627 63.200 -0.810 0.000 0.813 54 S HN 0.259 nan 8.310 nan 0.000 0.477 55 E N 0.930 120.921 120.200 -0.349 0.000 2.423 55 E HA 0.274 4.624 4.350 -0.000 0.000 0.198 55 E C -0.207 176.288 176.600 -0.174 0.000 1.038 55 E CA -0.152 56.118 56.400 -0.217 0.000 1.011 55 E CB 0.233 29.840 29.700 -0.153 0.000 1.118 55 E HN 0.443 nan 8.360 nan 0.000 0.451 56 Q N -0.396 119.263 119.800 -0.235 0.000 2.227 56 Q HA 0.163 4.503 4.340 -0.000 0.000 0.245 56 Q C 1.261 177.098 176.000 -0.273 0.000 0.926 56 Q CA -0.003 55.605 55.803 -0.325 0.000 0.895 56 Q CB 1.671 29.934 28.738 -0.791 0.000 1.230 56 Q HN 0.238 nan 8.270 nan 0.000 0.450 57 S N 1.112 116.721 115.700 -0.151 0.000 2.368 57 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 57 S C 1.664 176.263 174.600 -0.002 0.000 1.030 57 S CA 1.821 60.005 58.200 -0.027 0.000 0.999 57 S CB -0.668 62.564 63.200 0.053 0.000 0.844 57 S HN 0.719 nan 8.310 nan 0.000 0.459 58 Y N 0.031 120.387 120.300 0.093 0.000 2.583 58 Y HA 0.337 4.887 4.550 -0.000 0.000 0.293 58 Y C 1.792 177.730 175.900 0.064 0.000 1.157 58 Y CA -0.740 57.393 58.100 0.054 0.000 1.315 58 Y CB -0.996 37.476 38.460 0.020 0.000 1.021 58 Y HN 0.223 nan 8.280 nan 0.000 0.536 59 F N 2.946 122.693 119.950 -0.338 0.000 2.115 59 F HA -0.316 4.211 4.527 -0.000 0.000 0.300 59 F C 1.810 177.591 175.800 -0.031 0.000 1.092 59 F CA 2.239 60.135 58.000 -0.174 0.000 1.245 59 F CB -0.309 38.583 39.000 -0.180 0.000 0.995 59 F HN 0.147 nan 8.300 nan 0.000 0.481 60 N N 0.265 118.944 118.700 -0.034 0.000 2.171 60 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 60 N C 1.292 176.733 175.510 -0.115 0.000 1.021 60 N CA 1.493 54.481 53.050 -0.104 0.000 0.854 60 N CB -0.741 37.764 38.487 0.029 0.000 0.994 60 N HN 0.345 nan 8.380 nan 0.000 0.426 61 D N 1.498 121.879 120.400 -0.032 0.000 2.084 61 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 61 D C 2.143 178.429 176.300 -0.023 0.000 0.990 61 D CA 0.382 54.378 54.000 -0.007 0.000 0.826 61 D CB -0.514 40.305 40.800 0.032 0.000 0.971 61 D HN 0.101 nan 8.370 nan 0.000 0.453 62 L N 0.752 121.948 121.223 -0.044 0.000 1.997 62 L HA -0.239 4.101 4.340 -0.000 0.000 0.216 62 L C 2.261 179.038 176.870 -0.154 0.000 1.074 62 L CA 1.802 56.583 54.840 -0.098 0.000 0.763 62 L CB -0.824 41.125 42.059 -0.183 0.000 0.890 62 L HN 0.085 nan 8.230 nan 0.000 0.434 63 C N -0.108 118.997 119.300 -0.325 0.000 2.413 63 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 63 C C 2.369 177.267 174.990 -0.154 0.000 1.248 63 C CA 0.868 59.709 59.018 -0.296 0.000 1.742 63 C CB -1.279 26.185 27.740 -0.460 0.000 2.017 63 C HN 0.639 nan 8.230 nan 0.000 0.481 64 D N -0.041 120.296 120.400 -0.105 0.000 2.104 64 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 64 D C 1.745 178.042 176.300 -0.005 0.000 0.994 64 D CA 1.224 55.197 54.000 -0.046 0.000 0.830 64 D CB -0.613 40.178 40.800 -0.014 0.000 0.959 64 D HN 0.588 nan 8.370 nan 0.000 0.452 65 F N 0.844 120.733 119.950 -0.102 0.000 2.095 65 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 65 F C 2.101 177.856 175.800 -0.075 0.000 1.104 65 F CA 1.169 59.120 58.000 -0.081 0.000 1.232 65 F CB -0.070 38.877 39.000 -0.089 0.000 0.987 65 F HN -0.179 nan 8.300 nan 0.000 0.475 66 M N -0.095 119.277 119.600 -0.379 0.000 2.539 66 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 66 M C 1.552 177.653 176.300 -0.332 0.000 1.069 66 M CA 0.724 55.763 55.300 -0.435 0.000 1.081 66 M CB -0.959 31.544 32.600 -0.162 0.000 1.412 66 M HN 0.189 nan 8.290 nan 0.000 0.482 67 V N -0.437 119.326 119.914 -0.253 0.000 3.477 67 V HA 0.029 4.149 4.120 -0.000 0.000 0.297 67 V C 1.726 177.721 176.094 -0.166 0.000 1.433 67 V CA 0.813 62.999 62.300 -0.189 0.000 1.052 67 V CB 0.221 31.963 31.823 -0.136 0.000 0.895 67 V HN 0.506 nan 8.190 nan 0.000 0.438 68 S N -0.526 115.063 115.700 -0.185 0.000 2.603 68 S HA 0.418 4.888 4.470 -0.000 0.000 0.220 68 S C 0.783 175.314 174.600 -0.116 0.000 0.967 68 S CA 0.489 58.625 58.200 -0.107 0.000 0.920 68 S CB 0.477 63.657 63.200 -0.034 0.000 0.773 68 S HN 0.646 nan 8.310 nan 0.000 0.529 69 G N 0.477 109.165 108.800 -0.187 0.000 2.489 69 G HA2 0.549 4.509 3.960 -0.000 0.000 0.305 69 G HA3 0.549 4.509 3.960 -0.000 0.000 0.305 69 G C -3.588 171.114 174.900 -0.330 0.000 1.311 69 G CA -1.175 43.806 45.100 -0.198 0.000 0.813 69 G HN 0.068 nan 8.290 nan 0.000 0.480 70 P HA 0.554 nan 4.420 nan 0.000 0.272 70 P C -0.541 176.300 177.300 -0.765 0.000 1.240 70 P CA -0.152 62.432 63.100 -0.860 0.000 0.791 70 P CB 0.940 31.799 31.700 -1.402 0.000 0.978 71 I N 0.842 121.072 120.570 -0.567 0.000 2.802 71 I HA 0.390 4.559 4.170 -0.000 0.000 0.298 71 I C -0.600 175.542 176.117 0.042 0.000 1.176 71 I CA -0.775 60.430 61.300 -0.157 0.000 1.025 71 I CB 2.065 39.935 38.000 -0.217 0.000 1.243 71 I HN 0.115 nan 8.210 nan 0.000 0.424 72 I N 3.983 124.688 120.570 0.225 0.000 2.406 72 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 72 I C -0.242 175.910 176.117 0.057 0.000 0.999 72 I CA -0.387 61.051 61.300 0.230 0.000 1.124 72 I CB 2.051 40.239 38.000 0.313 0.000 1.289 72 I HN 0.508 nan 8.210 nan 0.000 0.441 73 S N 7.220 122.968 115.700 0.079 0.000 2.462 73 S HA 0.812 5.282 4.470 -0.000 0.000 0.294 73 S C -0.657 174.074 174.600 0.218 0.000 1.144 73 S CA -0.650 57.535 58.200 -0.024 0.000 1.088 73 S CB 1.258 64.377 63.200 -0.135 0.000 1.009 73 S HN 0.459 nan 8.310 nan 0.000 0.484 74 I N 2.118 122.739 120.570 0.085 0.000 2.569 74 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 74 I C -1.067 174.918 176.117 -0.220 0.000 1.088 74 I CA -1.227 60.000 61.300 -0.122 0.000 1.047 74 I CB 2.349 40.096 38.000 -0.422 0.000 1.237 74 I HN 0.372 nan 8.210 nan 0.000 0.421 75 V N 6.043 125.722 119.914 -0.392 0.000 2.383 75 V HA 0.337 4.456 4.120 -0.000 0.000 0.275 75 V C -0.676 175.234 176.094 -0.308 0.000 1.036 75 V CA -0.384 61.725 62.300 -0.319 0.000 0.889 75 V CB 0.762 32.337 31.823 -0.414 0.000 0.985 75 V HN 0.449 nan 8.190 nan 0.000 0.459 76 Y N 2.840 123.110 120.300 -0.050 0.000 2.387 76 Y HA 0.558 5.108 4.550 -0.000 0.000 0.330 76 Y C 0.431 176.345 175.900 0.024 0.000 1.133 76 Y CA -0.415 57.678 58.100 -0.011 0.000 1.152 76 Y CB 1.777 40.207 38.460 -0.050 0.000 1.215 76 Y HN 0.586 nan 8.280 nan 0.000 0.466 77 E N 1.088 121.465 120.200 0.295 0.000 2.288 77 E HA 0.717 5.066 4.350 -0.000 0.000 0.268 77 E C -0.906 175.897 176.600 0.339 0.000 0.885 77 E CA -0.711 55.828 56.400 0.232 0.000 0.767 77 E CB 2.095 31.871 29.700 0.127 0.000 1.220 77 E HN 0.869 nan 8.360 nan 0.000 0.427 78 G N 1.119 110.104 108.800 0.309 0.000 2.328 78 G HA2 0.056 4.016 3.960 -0.000 0.000 0.299 78 G HA3 0.056 4.016 3.960 -0.000 0.000 0.299 78 G C -1.027 174.011 174.900 0.230 0.000 1.435 78 G CA -0.829 44.407 45.100 0.227 0.000 0.865 78 G HN 0.394 nan 8.290 nan 0.000 0.601 79 T N 1.060 115.654 114.554 0.065 0.000 2.822 79 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 79 T C 0.794 175.606 174.700 0.185 0.000 0.991 79 T CA 1.977 64.123 62.100 0.077 0.000 1.176 79 T CB 0.376 69.241 68.868 -0.005 0.000 0.951 79 T HN 1.187 nan 8.240 nan 0.000 0.526 80 D N 1.416 121.906 120.400 0.149 0.000 2.945 80 D HA -0.258 4.382 4.640 -0.000 0.000 0.225 80 D C 1.275 177.675 176.300 0.167 0.000 1.158 80 D CA 0.912 54.993 54.000 0.136 0.000 0.805 80 D CB -1.075 39.793 40.800 0.112 0.000 1.098 80 D HN 0.702 nan 8.370 nan 0.000 0.426 81 A N -0.173 122.776 122.820 0.215 0.000 1.915 81 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 81 A C 2.368 179.860 177.584 -0.154 0.000 1.198 81 A CA 1.924 53.972 52.037 0.019 0.000 0.647 81 A CB -0.636 18.397 19.000 0.055 0.000 0.825 81 A HN 0.549 nan 8.150 nan 0.000 0.456 82 I N -1.069 119.474 120.570 -0.046 0.000 2.099 82 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 82 I C 2.869 178.948 176.117 -0.064 0.000 1.066 82 I CA 1.817 63.085 61.300 -0.053 0.000 1.324 82 I CB -0.362 37.633 38.000 -0.008 0.000 1.037 82 I HN 0.402 nan 8.210 nan 0.000 0.401 83 S N 0.190 115.875 115.700 -0.025 0.000 2.368 83 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 83 S C 2.107 176.690 174.600 -0.029 0.000 1.029 83 S CA 1.138 59.329 58.200 -0.016 0.000 0.988 83 S CB -0.061 63.146 63.200 0.012 0.000 0.838 83 S HN 0.214 nan 8.310 nan 0.000 0.462 84 K N 1.204 121.591 120.400 -0.021 0.000 1.985 84 K HA 0.032 4.352 4.320 -0.000 0.000 0.210 84 K C 2.087 178.610 176.600 -0.129 0.000 1.047 84 K CA 1.322 57.608 56.287 -0.001 0.000 0.932 84 K CB -0.874 31.750 32.500 0.207 0.000 0.716 84 K HN 0.454 nan 8.250 nan 0.000 0.439 85 I N 1.031 121.405 120.570 -0.327 0.000 2.286 85 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 85 I C 2.669 178.676 176.117 -0.183 0.000 1.115 85 I CA 0.787 61.875 61.300 -0.353 0.000 1.392 85 I CB -0.212 37.489 38.000 -0.499 0.000 1.065 85 I HN 0.145 nan 8.210 nan 0.000 0.418 86 R N 0.880 121.296 120.500 -0.139 0.000 2.103 86 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 86 R C 2.329 178.592 176.300 -0.062 0.000 1.142 86 R CA 1.617 57.663 56.100 -0.090 0.000 0.960 86 R CB -0.467 29.795 30.300 -0.064 0.000 0.858 86 R HN 0.336 nan 8.270 nan 0.000 0.439 87 R N -0.208 120.261 120.500 -0.052 0.000 2.119 87 R HA -0.042 4.298 4.340 -0.000 0.000 0.222 87 R C 2.185 178.469 176.300 -0.027 0.000 1.088 87 R CA 0.458 56.542 56.100 -0.027 0.000 0.984 87 R CB -0.195 30.100 30.300 -0.009 0.000 0.884 87 R HN 0.027 nan 8.270 nan 0.000 0.447 88 L N 1.255 122.451 121.223 -0.045 0.000 2.046 88 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 88 L C 2.379 179.225 176.870 -0.039 0.000 1.077 88 L CA 1.777 56.593 54.840 -0.041 0.000 0.747 88 L CB -0.602 41.417 42.059 -0.067 0.000 0.896 88 L HN 0.244 nan 8.230 nan 0.000 0.432 89 Q N -0.654 119.116 119.800 -0.050 0.000 2.084 89 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 89 Q C 1.403 177.393 176.000 -0.016 0.000 0.978 89 Q CA 1.264 57.047 55.803 -0.033 0.000 0.844 89 Q CB -0.211 28.502 28.738 -0.042 0.000 0.898 89 Q HN 0.552 nan 8.270 nan 0.000 0.426 90 G N 1.252 110.042 108.800 -0.017 0.000 2.582 90 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.288 90 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.288 90 G C -0.238 174.663 174.900 0.000 0.000 1.247 90 G CA 0.411 45.507 45.100 -0.007 0.000 0.972 90 G HN 0.857 nan 8.290 nan 0.000 0.557 91 N N -2.684 116.017 118.700 0.001 0.000 3.039 91 N HA 0.571 5.311 4.740 -0.000 0.000 0.257 91 N C 0.448 175.958 175.510 -0.000 0.000 1.497 91 N CA -0.333 52.719 53.050 0.004 0.000 0.861 91 N CB 0.334 38.824 38.487 0.005 0.000 1.479 91 N HN 0.504 nan 8.380 nan 0.000 0.547 92 I N -0.236 120.332 120.570 -0.003 0.000 2.850 92 I HA 0.049 4.219 4.170 -0.000 0.000 0.266 92 I C 1.131 177.244 176.117 -0.007 0.000 1.257 92 I CA 0.923 62.218 61.300 -0.008 0.000 1.465 92 I CB -0.593 37.398 38.000 -0.016 0.000 1.091 92 I HN 0.552 nan 8.210 nan 0.000 0.467 93 L N -1.183 120.037 121.223 -0.005 0.000 2.640 93 L HA 0.159 4.498 4.340 -0.000 0.000 0.230 93 L C 0.177 177.045 176.870 -0.003 0.000 1.123 93 L CA 0.176 55.013 54.840 -0.004 0.000 0.900 93 L CB -0.224 41.833 42.059 -0.003 0.000 1.146 93 L HN -0.040 nan 8.230 nan 0.000 0.484 94 T N 1.374 115.927 114.554 -0.002 0.000 2.963 94 T HA 0.333 4.683 4.350 -0.000 0.000 0.343 94 T C -2.492 172.207 174.700 -0.002 0.000 1.146 94 T CA -1.349 60.751 62.100 -0.001 0.000 1.016 94 T CB 1.286 70.154 68.868 -0.001 0.000 1.046 94 T HN -0.209 nan 8.240 nan 0.000 0.496 95 P HA 0.315 nan 4.420 nan 0.000 0.266 95 P C 1.159 178.458 177.300 -0.002 0.000 1.195 95 P CA 0.879 63.978 63.100 -0.002 0.000 0.768 95 P CB 0.555 32.254 31.700 -0.002 0.000 0.838 96 G N 1.011 109.810 108.800 -0.002 0.000 2.307 96 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.210 96 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.210 96 G C 0.325 175.224 174.900 -0.003 0.000 1.005 96 G CA 0.253 45.352 45.100 -0.002 0.000 0.634 96 G HN 0.833 nan 8.290 nan 0.000 0.496 97 T N -0.960 113.591 114.554 -0.004 0.000 2.936 97 T HA 0.742 5.092 4.350 -0.000 0.000 0.282 97 T C 1.711 176.407 174.700 -0.006 0.000 1.003 97 T CA -0.142 61.954 62.100 -0.006 0.000 1.005 97 T CB 1.712 70.576 68.868 -0.007 0.000 1.097 97 T HN 0.236 nan 8.240 nan 0.000 0.532 98 I N 0.344 120.909 120.570 -0.008 0.000 2.127 98 I HA -0.175 3.995 4.170 -0.000 0.000 0.241 98 I C 3.078 179.195 176.117 0.001 0.000 1.075 98 I CA 1.432 62.729 61.300 -0.005 0.000 1.334 98 I CB -0.366 37.630 38.000 -0.006 0.000 1.040 98 I HN 0.652 nan 8.210 nan 0.000 0.405 99 R N 0.536 121.038 120.500 0.003 0.000 2.115 99 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 99 R C 2.395 178.696 176.300 0.001 0.000 1.100 99 R CA 1.180 57.284 56.100 0.006 0.000 0.980 99 R CB -0.498 29.807 30.300 0.009 0.000 0.875 99 R HN 0.467 nan 8.270 nan 0.000 0.445 100 G N 0.828 109.628 108.800 -0.001 0.000 2.403 100 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 100 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 100 G C 0.840 175.738 174.900 -0.002 0.000 1.154 100 G CA 0.643 45.742 45.100 -0.002 0.000 0.784 100 G HN 0.191 nan 8.290 nan 0.000 0.538 101 D N -0.096 120.303 120.400 -0.002 0.000 2.271 101 D HA 0.097 4.737 4.640 -0.000 0.000 0.206 101 D C 2.191 178.491 176.300 -0.001 0.000 0.967 101 D CA 0.495 54.494 54.000 -0.002 0.000 0.867 101 D CB 0.367 41.166 40.800 -0.002 0.000 0.960 101 D HN 0.360 nan 8.370 nan 0.000 0.509 102 L N -0.931 120.292 121.223 0.001 0.000 2.993 102 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 102 L C 0.536 177.409 176.870 0.006 0.000 1.154 102 L CA -0.191 54.651 54.840 0.004 0.000 0.972 102 L CB 0.772 42.834 42.059 0.005 0.000 1.373 102 L HN -0.185 nan 8.230 nan 0.000 0.564 103 A N 0.135 122.957 122.820 0.003 0.000 2.380 103 A HA 0.687 5.007 4.320 -0.000 0.000 0.315 103 A C -0.331 177.247 177.584 -0.010 0.000 1.101 103 A CA -0.252 51.785 52.037 0.000 0.000 0.771 103 A CB 1.392 20.396 19.000 0.006 0.000 1.287 103 A HN 0.054 nan 8.150 nan 0.000 0.436 104 N N -0.195 118.493 118.700 -0.020 0.000 2.301 104 N HA 0.174 4.914 4.740 -0.000 0.000 0.247 104 N C -1.490 173.995 175.510 -0.042 0.000 1.347 104 N CA 0.041 53.075 53.050 -0.026 0.000 0.844 104 N CB 0.559 39.034 38.487 -0.021 0.000 1.332 104 N HN 0.734 nan 8.380 nan 0.000 0.494 105 D N -0.303 120.062 120.400 -0.057 0.000 2.857 105 D HA 0.189 4.829 4.640 -0.000 0.000 0.227 105 D C 1.451 177.691 176.300 -0.099 0.000 1.192 105 D CA -0.675 53.273 54.000 -0.088 0.000 0.857 105 D CB 1.109 41.836 40.800 -0.121 0.000 1.645 105 D HN -0.035 nan 8.370 nan 0.000 0.482 106 I N 1.107 121.611 120.570 -0.110 0.000 2.830 106 I HA 0.216 4.386 4.170 -0.000 0.000 0.263 106 I C 1.169 177.186 176.117 -0.166 0.000 1.230 106 I CA 1.097 62.327 61.300 -0.117 0.000 1.480 106 I CB -1.465 36.464 38.000 -0.119 0.000 1.095 106 I HN 0.423 nan 8.210 nan 0.000 0.455 107 G N 1.149 109.813 108.800 -0.228 0.000 2.599 107 G HA2 0.013 3.973 3.960 -0.000 0.000 0.210 107 G HA3 0.013 3.973 3.960 -0.000 0.000 0.210 107 G C 0.469 175.109 174.900 -0.433 0.000 1.177 107 G CA -0.267 44.632 45.100 -0.336 0.000 0.835 107 G HN 0.491 nan 8.290 nan 0.000 0.575 108 E N 1.940 121.851 120.200 -0.483 0.000 1.814 108 E HA 0.144 4.494 4.350 -0.000 0.000 0.264 108 E C -0.380 176.167 176.600 -0.088 0.000 1.179 108 E CA -0.262 55.890 56.400 -0.413 0.000 0.972 108 E CB 0.191 29.672 29.700 -0.366 0.000 1.077 108 E HN 0.535 nan 8.360 nan 0.000 0.417 109 N N 3.801 122.515 118.700 0.023 0.000 2.433 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.270 109 N C 0.555 176.126 175.510 0.102 0.000 1.354 109 N CA -0.335 52.743 53.050 0.048 0.000 0.889 109 N CB 0.004 38.505 38.487 0.024 0.000 1.285 109 N HN 0.446 nan 8.380 nan 0.000 0.503 110 L N -1.786 119.530 121.223 0.155 0.000 3.737 110 L HA -0.281 4.058 4.340 -0.000 0.000 0.370 110 L C 0.101 177.045 176.870 0.122 0.000 0.709 110 L CA 1.763 56.682 54.840 0.131 0.000 2.983 110 L CB -1.059 41.044 42.059 0.073 0.000 0.704 110 L HN 0.475 nan 8.230 nan 0.000 0.728 111 I N -1.354 119.290 120.570 0.124 0.000 2.752 111 I HA 0.452 4.621 4.170 -0.000 0.000 0.295 111 I C -0.877 175.340 176.117 0.167 0.000 1.219 111 I CA -0.653 60.717 61.300 0.117 0.000 1.030 111 I CB 2.129 40.169 38.000 0.067 0.000 1.259 111 I HN 0.162 nan 8.210 nan 0.000 0.423 112 H N 6.096 125.213 119.070 0.078 0.000 2.469 112 H HA 0.839 5.395 4.556 -0.000 0.000 0.342 112 H C -1.307 174.073 175.328 0.086 0.000 1.115 112 H CA -0.262 55.853 56.048 0.110 0.000 1.204 112 H CB 1.836 31.687 29.762 0.148 0.000 1.492 112 H HN 0.698 nan 8.280 nan 0.000 0.499 113 A N 3.586 126.084 122.820 -0.537 0.000 2.374 113 A HA 0.478 4.798 4.320 -0.000 0.000 0.305 113 A C -0.490 176.782 177.584 -0.520 0.000 1.053 113 A CA -0.793 51.028 52.037 -0.361 0.000 0.726 113 A CB 1.044 19.937 19.000 -0.178 0.000 1.229 113 A HN 0.794 nan 8.150 nan 0.000 0.431 114 S N 1.444 117.020 115.700 -0.207 0.000 2.558 114 S HA 0.126 4.596 4.470 -0.000 0.000 0.291 114 S C 0.553 175.114 174.600 -0.066 0.000 1.306 114 S CA 0.647 58.819 58.200 -0.046 0.000 1.056 114 S CB 0.455 63.692 63.200 0.061 0.000 0.836 114 S HN 0.812 nan 8.310 nan 0.000 0.504 115 D N -0.626 119.767 120.400 -0.011 0.000 2.402 115 D HA 0.151 4.791 4.640 -0.000 0.000 0.216 115 D C 0.160 176.469 176.300 0.015 0.000 1.128 115 D CA -0.195 53.803 54.000 -0.002 0.000 0.833 115 D CB -0.133 40.684 40.800 0.027 0.000 0.971 115 D HN 0.463 nan 8.370 nan 0.000 0.503 116 S N -1.404 114.308 115.700 0.020 0.000 2.633 116 S HA 0.151 4.621 4.470 -0.000 0.000 0.271 116 S C 0.381 174.998 174.600 0.027 0.000 1.112 116 S CA -0.840 57.373 58.200 0.023 0.000 0.828 116 S CB 0.768 63.984 63.200 0.027 0.000 1.086 116 S HN -0.056 nan 8.310 nan 0.000 0.461 117 E N 0.668 120.883 120.200 0.025 0.000 2.150 117 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 117 E C 0.478 177.097 176.600 0.031 0.000 0.985 117 E CA 1.173 57.591 56.400 0.029 0.000 0.814 117 E CB -0.264 29.452 29.700 0.026 0.000 0.752 117 E HN 0.612 nan 8.360 nan 0.000 0.466 118 D N 1.121 121.538 120.400 0.027 0.000 2.084 118 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 118 D C 2.158 178.476 176.300 0.030 0.000 0.985 118 D CA 1.092 55.107 54.000 0.025 0.000 0.826 118 D CB -0.276 40.536 40.800 0.019 0.000 0.978 118 D HN -0.025 nan 8.370 nan 0.000 0.456 119 S N 0.692 116.412 115.700 0.034 0.000 2.365 119 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 119 S C 2.092 176.727 174.600 0.058 0.000 1.039 119 S CA 1.385 59.609 58.200 0.041 0.000 1.033 119 S CB -0.351 62.884 63.200 0.058 0.000 0.887 119 S HN 0.385 nan 8.310 nan 0.000 0.447 120 A N 1.290 124.148 122.820 0.063 0.000 1.858 120 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 120 A C 2.387 180.023 177.584 0.087 0.000 1.190 120 A CA 1.727 53.812 52.037 0.080 0.000 0.617 120 A CB -1.100 17.936 19.000 0.060 0.000 0.827 120 A HN 0.330 nan 8.150 nan 0.000 0.443 121 V N 0.797 120.749 119.914 0.065 0.000 2.252 121 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 121 V C 2.451 178.589 176.094 0.073 0.000 1.056 121 V CA 2.625 64.963 62.300 0.063 0.000 1.022 121 V CB -0.937 30.912 31.823 0.044 0.000 0.641 121 V HN 0.706 nan 8.190 nan 0.000 0.445 122 D N 0.077 120.510 120.400 0.054 0.000 2.087 122 D HA -0.202 4.438 4.640 -0.000 0.000 0.192 122 D C 2.186 178.523 176.300 0.063 0.000 0.993 122 D CA 1.914 55.937 54.000 0.038 0.000 0.828 122 D CB -0.209 40.596 40.800 0.009 0.000 0.968 122 D HN 0.582 nan 8.370 nan 0.000 0.448 123 E N -0.369 119.884 120.200 0.088 0.000 2.160 123 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 123 E C 2.418 179.239 176.600 0.369 0.000 0.991 123 E CA 0.599 57.117 56.400 0.197 0.000 0.810 123 E CB -0.068 29.747 29.700 0.192 0.000 0.742 123 E HN 0.441 nan 8.360 nan 0.000 0.466 124 I N 1.180 121.918 120.570 0.281 0.000 2.315 124 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 124 I C 2.640 178.960 176.117 0.339 0.000 1.117 124 I CA 1.217 62.721 61.300 0.340 0.000 1.404 124 I CB -0.291 37.828 38.000 0.198 0.000 1.071 124 I HN 0.138 nan 8.210 nan 0.000 0.419 125 S N 1.119 116.937 115.700 0.197 0.000 2.371 125 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 125 S C 2.013 176.659 174.600 0.077 0.000 1.029 125 S CA 0.697 58.978 58.200 0.135 0.000 0.978 125 S CB -0.821 62.421 63.200 0.070 0.000 0.833 125 S HN 0.365 nan 8.310 nan 0.000 0.466 126 I N 0.044 120.619 120.570 0.008 0.000 2.118 126 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 126 I C 2.371 178.291 176.117 -0.327 0.000 1.070 126 I CA 1.966 63.129 61.300 -0.228 0.000 1.327 126 I CB -0.403 37.375 38.000 -0.371 0.000 1.034 126 I HN 0.381 nan 8.210 nan 0.000 0.405 127 W N -0.758 120.569 121.300 0.045 0.000 2.737 127 W HA 0.116 4.776 4.660 0.000 0.000 0.262 127 W C 0.316 176.609 176.519 -0.375 0.000 1.282 127 W CA -0.153 57.121 57.345 -0.119 0.000 1.386 127 W CB 0.106 29.525 29.460 -0.069 0.000 1.099 127 W HN -0.135 nan 8.180 nan 0.000 0.621 128 F N 0.904 121.028 119.950 0.291 0.000 2.809 128 F HA 0.355 4.882 4.527 -0.000 0.000 0.369 128 F C -2.413 173.458 175.800 0.118 0.000 1.225 128 F CA -2.219 55.899 58.000 0.196 0.000 1.201 128 F CB 0.352 39.457 39.000 0.174 0.000 1.527 128 F HN -0.379 nan 8.300 nan 0.000 0.565 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.168 63.100 0.114 0.000 0.800 129 P CB 0.000 31.730 31.700 0.051 0.000 0.726