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 3fbf_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0.000 174.928 174.900 0.047 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1 L N 0.808 122.059 121.223 0.046 0.000 2.573 1 L HA 0.216 4.556 4.340 0.000 0.000 0.290 1 L C 0.620 177.530 176.870 0.067 0.000 1.247 1 L CA 0.725 55.603 54.840 0.063 0.000 0.876 1 L CB 0.207 42.296 42.059 0.051 0.000 1.123 1 L HN 0.482 nan 8.230 nan 0.000 0.505 2 Q N 3.029 122.882 119.800 0.090 0.000 2.456 2 Q HA 0.538 4.878 4.340 0.000 0.000 0.284 2 Q C -1.335 174.713 176.000 0.081 0.000 1.061 2 Q CA -1.093 54.755 55.803 0.075 0.000 0.799 2 Q CB 2.915 31.695 28.738 0.070 0.000 1.445 2 Q HN 0.498 nan 8.270 nan 0.000 0.411 3 R N 0.636 121.170 120.500 0.058 0.000 2.637 3 R HA 0.662 5.002 4.340 0.000 0.000 0.291 3 R C -0.622 175.705 176.300 0.045 0.000 0.963 3 R CA -0.622 55.509 56.100 0.052 0.000 0.901 3 R CB 2.193 32.511 30.300 0.031 0.000 1.160 3 R HN 0.583 nan 8.270 nan 0.000 0.457 4 T N 1.103 115.684 114.554 0.045 0.000 2.887 4 T HA 0.532 4.882 4.350 0.000 0.000 0.292 4 T C -1.518 173.228 174.700 0.078 0.000 1.087 4 T CA -0.697 61.432 62.100 0.048 0.000 1.009 4 T CB 1.612 70.479 68.868 -0.002 0.000 1.203 4 T HN 0.402 nan 8.240 nan 0.000 0.518 5 L N 3.324 124.618 121.223 0.118 0.000 2.305 5 L HA 0.808 5.148 4.340 0.000 0.000 0.284 5 L C -1.205 175.763 176.870 0.163 0.000 1.013 5 L CA -0.399 54.538 54.840 0.162 0.000 0.819 5 L CB 1.286 43.509 42.059 0.273 0.000 1.227 5 L HN 0.445 nan 8.230 nan 0.000 0.417 6 V N 6.223 126.206 119.914 0.115 0.000 2.513 6 V HA 0.482 4.602 4.120 0.000 0.000 0.299 6 V C -0.170 175.930 176.094 0.011 0.000 1.035 6 V CA -0.570 61.800 62.300 0.116 0.000 0.889 6 V CB 1.806 33.761 31.823 0.219 0.000 0.988 6 V HN 0.594 nan 8.190 nan 0.000 0.440 7 L N 5.227 126.453 121.223 0.005 0.000 2.322 7 L HA 0.575 4.915 4.340 0.000 0.000 0.281 7 L C -0.830 176.024 176.870 -0.027 0.000 1.014 7 L CA -0.732 54.012 54.840 -0.160 0.000 0.815 7 L CB 1.877 43.719 42.059 -0.362 0.000 1.247 7 L HN 0.379 nan 8.230 nan 0.000 0.421 8 I N 3.316 123.884 120.570 -0.004 0.000 2.301 8 I HA 0.264 4.434 4.170 0.000 0.000 0.292 8 I C 0.462 176.635 176.117 0.095 0.000 1.046 8 I CA -0.441 60.889 61.300 0.051 0.000 1.282 8 I CB 0.757 38.786 38.000 0.050 0.000 1.409 8 I HN 0.584 nan 8.210 nan 0.000 0.484 9 K N 7.463 127.906 120.400 0.072 0.000 2.138 9 K HA 0.240 4.560 4.320 0.000 0.000 0.251 9 K C -1.514 175.155 176.600 0.115 0.000 1.015 9 K CA -1.287 55.018 56.287 0.030 0.000 0.917 9 K CB 0.359 32.917 32.500 0.097 0.000 1.021 9 K HN 0.199 nan 8.250 nan 0.000 0.485 10 P HA -0.172 nan 4.420 nan 0.000 0.222 10 P C 0.338 177.775 177.300 0.228 0.000 1.147 10 P CA 1.153 64.290 63.100 0.062 0.000 0.790 10 P CB 0.076 31.631 31.700 -0.241 0.000 0.780 11 D N -0.010 120.567 120.400 0.294 0.000 2.144 11 D HA -0.135 4.505 4.640 0.000 0.000 0.200 11 D C 1.801 178.200 176.300 0.164 0.000 0.978 11 D CA 1.384 55.555 54.000 0.284 0.000 0.833 11 D CB -1.184 39.801 40.800 0.308 0.000 0.961 11 D HN 0.097 nan 8.370 nan 0.000 0.470 12 A N 0.099 122.983 122.820 0.107 0.000 1.940 12 A HA -0.098 4.222 4.320 0.000 0.000 0.219 12 A C 2.060 179.571 177.584 -0.123 0.000 1.176 12 A CA 1.067 53.073 52.037 -0.053 0.000 0.631 12 A CB -1.072 17.824 19.000 -0.173 0.000 0.814 12 A HN 0.232 nan 8.150 nan 0.000 0.446 13 F N -0.509 119.480 119.950 0.066 0.000 2.234 13 F HA -0.042 4.485 4.527 0.000 0.000 0.296 13 F C 2.487 178.325 175.800 0.063 0.000 1.089 13 F CA 1.311 59.353 58.000 0.071 0.000 1.343 13 F CB -0.112 38.937 39.000 0.082 0.000 1.040 13 F HN 0.182 nan 8.300 nan 0.000 0.498 14 E N 0.911 121.253 120.200 0.238 0.000 2.077 14 E HA -0.166 4.184 4.350 0.000 0.000 0.193 14 E C 1.848 178.510 176.600 0.104 0.000 0.989 14 E CA 1.211 57.705 56.400 0.156 0.000 0.800 14 E CB -0.052 29.736 29.700 0.147 0.000 0.746 14 E HN 0.381 nan 8.360 nan 0.000 0.452 15 R N -0.487 120.061 120.500 0.081 0.000 2.334 15 R HA 0.154 4.494 4.340 0.000 0.000 0.216 15 R C 0.415 176.727 176.300 0.021 0.000 0.905 15 R CA 0.348 56.475 56.100 0.045 0.000 1.064 15 R CB 0.381 30.703 30.300 0.036 0.000 1.046 15 R HN -0.094 nan 8.270 nan 0.000 0.508 16 S N 0.619 116.329 115.700 0.016 0.000 3.749 16 S HA -0.116 4.354 4.470 0.000 0.000 0.348 16 S C 0.318 174.893 174.600 -0.043 0.000 1.045 16 S CA 0.418 58.613 58.200 -0.009 0.000 1.051 16 S CB -1.222 61.985 63.200 0.012 0.000 0.898 16 S HN 0.388 nan 8.310 nan 0.000 0.472 17 L N -0.360 120.817 121.223 -0.077 0.000 2.910 17 L HA 0.194 4.534 4.340 0.000 0.000 0.252 17 L C 1.760 178.557 176.870 -0.120 0.000 1.195 17 L CA -0.133 54.663 54.840 -0.074 0.000 1.003 17 L CB 0.292 42.324 42.059 -0.045 0.000 1.328 17 L HN 0.284 nan 8.230 nan 0.000 0.540 18 V N 0.606 120.397 119.914 -0.204 0.000 2.261 18 V HA -0.308 3.813 4.120 0.000 0.000 0.246 18 V C 2.715 178.738 176.094 -0.118 0.000 1.047 18 V CA 2.246 64.388 62.300 -0.262 0.000 1.015 18 V CB -0.649 30.918 31.823 -0.427 0.000 0.642 18 V HN 0.574 nan 8.190 nan 0.000 0.446 19 A N -0.067 122.706 122.820 -0.079 0.000 1.969 19 A HA -0.231 4.089 4.320 0.000 0.000 0.218 19 A C 2.197 179.768 177.584 -0.022 0.000 1.169 19 A CA 1.879 53.897 52.037 -0.033 0.000 0.635 19 A CB -0.478 18.508 19.000 -0.023 0.000 0.810 19 A HN 0.626 nan 8.150 nan 0.000 0.445 20 E N 0.307 120.489 120.200 -0.031 0.000 2.106 20 E HA -0.132 4.218 4.350 0.000 0.000 0.192 20 E C 1.659 178.248 176.600 -0.019 0.000 0.984 20 E CA 1.439 57.826 56.400 -0.022 0.000 0.806 20 E CB -0.331 29.355 29.700 -0.023 0.000 0.750 20 E HN 0.650 nan 8.360 nan 0.000 0.458 21 I N -0.154 120.401 120.570 -0.026 0.000 2.286 21 I HA -0.214 3.956 4.170 0.000 0.000 0.245 21 I C 2.439 178.557 176.117 0.002 0.000 1.104 21 I CA 1.018 62.309 61.300 -0.016 0.000 1.397 21 I CB -0.214 37.773 38.000 -0.022 0.000 1.072 21 I HN 0.209 nan 8.210 nan 0.000 0.417 22 M N 0.330 119.942 119.600 0.020 0.000 2.229 22 M HA -0.081 4.399 4.480 0.000 0.000 0.264 22 M C 2.345 178.667 176.300 0.037 0.000 1.063 22 M CA 1.752 57.092 55.300 0.067 0.000 1.114 22 M CB -0.697 31.960 32.600 0.095 0.000 1.387 22 M HN 0.349 nan 8.290 nan 0.000 0.420 23 G N 0.307 109.117 108.800 0.017 0.000 2.440 23 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 23 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 23 G C 1.629 176.528 174.900 -0.002 0.000 1.154 23 G CA 0.838 45.943 45.100 0.009 0.000 0.767 23 G HN 0.372 nan 8.290 nan 0.000 0.552 24 R N -0.290 120.204 120.500 -0.011 0.000 2.115 24 R HA 0.117 4.457 4.340 0.000 0.000 0.230 24 R C 2.562 178.847 176.300 -0.025 0.000 1.111 24 R CA 0.915 57.005 56.100 -0.016 0.000 0.976 24 R CB -0.241 30.048 30.300 -0.018 0.000 0.870 24 R HN 0.422 nan 8.270 nan 0.000 0.445 25 I N -0.074 120.456 120.570 -0.066 0.000 2.406 25 I HA -0.175 3.995 4.170 0.000 0.000 0.249 25 I C 2.416 178.495 176.117 -0.062 0.000 1.122 25 I CA 0.989 62.202 61.300 -0.146 0.000 1.431 25 I CB -0.283 37.440 38.000 -0.463 0.000 1.087 25 I HN 0.243 nan 8.210 nan 0.000 0.424 26 E N 1.627 121.811 120.200 -0.026 0.000 2.077 26 E HA -0.219 4.131 4.350 0.000 0.000 0.193 26 E C 2.066 178.669 176.600 0.004 0.000 0.989 26 E CA 1.059 57.472 56.400 0.023 0.000 0.800 26 E CB 0.204 29.933 29.700 0.049 0.000 0.746 26 E HN 0.254 nan 8.360 nan 0.000 0.452 27 K N 0.580 120.978 120.400 -0.003 0.000 2.211 27 K HA -0.143 4.177 4.320 0.000 0.000 0.203 27 K C 1.937 178.519 176.600 -0.030 0.000 1.050 27 K CA 0.823 57.101 56.287 -0.014 0.000 0.945 27 K CB -0.104 32.390 32.500 -0.010 0.000 0.732 27 K HN 0.044 nan 8.250 nan 0.000 0.451 28 K N 0.869 121.260 120.400 -0.014 0.000 2.487 28 K HA -0.039 4.281 4.320 0.000 0.000 0.192 28 K C 0.256 176.716 176.600 -0.232 0.000 1.027 28 K CA 0.308 56.565 56.287 -0.049 0.000 1.054 28 K CB -0.052 32.502 32.500 0.089 0.000 0.824 28 K HN 0.182 nan 8.250 nan 0.000 0.510 29 N N -1.281 117.313 118.700 -0.177 0.000 3.003 29 N HA -0.164 4.576 4.740 0.000 0.000 0.237 29 N C -1.071 174.265 175.510 -0.291 0.000 0.969 29 N CA -0.123 52.788 53.050 -0.231 0.000 0.941 29 N CB -1.005 37.323 38.487 -0.265 0.000 1.098 29 N HN 0.017 nan 8.380 nan 0.000 0.563 30 F N 1.499 121.409 119.950 -0.067 0.000 2.399 30 F HA 0.388 4.915 4.527 0.000 0.000 0.342 30 F C 0.925 176.762 175.800 0.062 0.000 1.106 30 F CA -0.053 57.921 58.000 -0.043 0.000 1.196 30 F CB 0.889 39.784 39.000 -0.174 0.000 1.163 30 F HN -0.182 nan 8.300 nan 0.000 0.547 31 K N 2.765 123.365 120.400 0.333 0.000 2.159 31 K HA 0.476 4.796 4.320 0.000 0.000 0.266 31 K C -0.637 176.150 176.600 0.311 0.000 0.975 31 K CA -0.359 56.083 56.287 0.258 0.000 0.865 31 K CB 1.045 33.628 32.500 0.138 0.000 1.087 31 K HN 0.444 nan 8.250 nan 0.000 0.446 32 I N 3.685 124.375 120.570 0.200 0.000 2.517 32 I HA -0.045 4.125 4.170 0.000 0.000 0.285 32 I C 0.867 176.960 176.117 -0.040 0.000 1.106 32 I CA -0.041 61.255 61.300 -0.008 0.000 1.402 32 I CB 0.754 38.734 38.000 -0.032 0.000 1.399 32 I HN 0.393 nan 8.210 nan 0.000 0.535 33 V N 4.569 124.416 119.914 -0.112 0.000 2.922 33 V HA 0.050 4.170 4.120 0.000 0.000 0.242 33 V C 0.609 176.602 176.094 -0.168 0.000 1.094 33 V CA 0.968 63.204 62.300 -0.107 0.000 1.106 33 V CB 0.435 32.200 31.823 -0.097 0.000 0.799 33 V HN 0.908 nan 8.190 nan 0.000 0.474 34 S N -0.785 114.748 115.700 -0.277 0.000 2.588 34 S HA 0.751 5.221 4.470 0.000 0.000 0.269 34 S C -1.018 173.447 174.600 -0.225 0.000 1.157 34 S CA -0.648 57.386 58.200 -0.276 0.000 0.824 34 S CB 2.567 65.501 63.200 -0.443 0.000 1.126 34 S HN 0.170 nan 8.310 nan 0.000 0.464 35 M N 0.996 120.637 119.600 0.068 0.000 2.426 35 M HA 0.538 5.018 4.480 0.000 0.000 0.289 35 M C -2.541 173.924 176.300 0.275 0.000 1.168 35 M CA -0.257 55.168 55.300 0.208 0.000 0.933 35 M CB 1.914 34.545 32.600 0.052 0.000 1.750 35 M HN 0.875 nan 8.290 nan 0.000 0.494 36 K N 3.177 123.733 120.400 0.259 0.000 2.468 36 K HA 0.488 4.808 4.320 0.000 0.000 0.252 36 K C -1.947 174.637 176.600 -0.027 0.000 0.932 36 K CA -0.594 55.688 56.287 -0.009 0.000 0.794 36 K CB 2.888 35.217 32.500 -0.285 0.000 1.241 36 K HN 0.597 nan 8.250 nan 0.000 0.428 37 F N 2.564 122.362 119.950 -0.254 0.000 2.415 37 F HA 0.451 4.978 4.527 0.000 0.000 0.348 37 F C -1.394 174.216 175.800 -0.317 0.000 1.119 37 F CA -0.559 57.354 58.000 -0.145 0.000 1.069 37 F CB 0.656 39.618 39.000 -0.063 0.000 1.124 37 F HN 0.447 nan 8.300 nan 0.000 0.472 38 W N 5.498 126.320 121.300 -0.797 0.000 2.296 38 W HA 0.341 5.001 4.660 0.000 0.000 0.316 38 W C 1.058 176.964 176.519 -1.022 0.000 1.022 38 W CA -0.745 56.196 57.345 -0.673 0.000 1.324 38 W CB 1.251 30.512 29.460 -0.332 0.000 1.227 38 W HN 0.639 nan 8.180 nan 0.000 0.409 39 S N 1.142 116.428 115.700 -0.690 0.000 2.419 39 S HA -0.155 4.315 4.470 0.000 0.000 0.235 39 S C 0.584 175.019 174.600 -0.276 0.000 1.019 39 S CA 0.896 58.816 58.200 -0.467 0.000 0.982 39 S CB 0.088 63.230 63.200 -0.097 0.000 0.789 39 S HN 0.494 nan 8.310 nan 0.000 0.490 40 K N 0.253 120.559 120.400 -0.157 0.000 2.587 40 K HA 0.552 4.872 4.320 0.000 0.000 0.256 40 K C -1.434 175.148 176.600 -0.029 0.000 0.974 40 K CA -0.356 55.865 56.287 -0.109 0.000 0.855 40 K CB 1.528 33.982 32.500 -0.077 0.000 1.292 40 K HN 0.168 nan 8.250 nan 0.000 0.444 41 A N 4.796 127.558 122.820 -0.096 0.000 2.401 41 A HA 0.471 4.791 4.320 0.000 0.000 0.259 41 A C -2.345 175.140 177.584 -0.165 0.000 1.103 41 A CA -1.251 50.681 52.037 -0.173 0.000 0.789 41 A CB -0.188 18.619 19.000 -0.320 0.000 1.035 41 A HN 0.496 nan 8.150 nan 0.000 0.491 42 P HA 0.064 nan 4.420 nan 0.000 0.264 42 P C 0.803 177.994 177.300 -0.182 0.000 1.183 42 P CA -0.002 63.011 63.100 -0.145 0.000 0.763 42 P CB 0.479 32.089 31.700 -0.150 0.000 0.807 43 R N 4.451 124.879 120.500 -0.120 0.000 2.127 43 R HA -0.196 4.144 4.340 0.000 0.000 0.238 43 R C 1.863 178.096 176.300 -0.112 0.000 1.134 43 R CA 2.008 58.045 56.100 -0.105 0.000 0.975 43 R CB -0.446 29.814 30.300 -0.065 0.000 0.865 43 R HN 0.593 nan 8.270 nan 0.000 0.447 44 N N -0.015 118.611 118.700 -0.123 0.000 2.270 44 N HA -0.172 4.568 4.740 0.000 0.000 0.181 44 N C 1.554 176.949 175.510 -0.192 0.000 1.016 44 N CA 0.932 53.913 53.050 -0.115 0.000 0.870 44 N CB -0.150 38.278 38.487 -0.098 0.000 0.979 44 N HN 0.158 nan 8.380 nan 0.000 0.431 45 L N 1.648 122.674 121.223 -0.329 0.000 2.012 45 L HA -0.075 4.265 4.340 0.000 0.000 0.210 45 L C 2.527 179.116 176.870 -0.468 0.000 1.073 45 L CA 1.027 55.518 54.840 -0.582 0.000 0.748 45 L CB -0.831 40.642 42.059 -0.977 0.000 0.891 45 L HN 0.178 nan 8.230 nan 0.000 0.431 46 I N -0.304 120.095 120.570 -0.284 0.000 2.118 46 I HA -0.308 3.862 4.170 0.000 0.000 0.241 46 I C 2.470 178.612 176.117 0.043 0.000 1.070 46 I CA 1.437 62.691 61.300 -0.077 0.000 1.327 46 I CB -1.153 36.816 38.000 -0.052 0.000 1.034 46 I HN 0.421 nan 8.210 nan 0.000 0.405 47 E N 0.220 120.441 120.200 0.035 0.000 2.085 47 E HA -0.253 4.097 4.350 0.000 0.000 0.194 47 E C 2.192 178.894 176.600 0.170 0.000 0.994 47 E CA 1.090 57.610 56.400 0.199 0.000 0.801 47 E CB -0.175 29.634 29.700 0.181 0.000 0.743 47 E HN 0.580 nan 8.360 nan 0.000 0.453 48 Q N -0.273 119.534 119.800 0.012 0.000 2.061 48 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 48 Q C 2.140 178.135 176.000 -0.009 0.000 0.984 48 Q CA 1.712 57.498 55.803 -0.029 0.000 0.846 48 Q CB -0.249 28.407 28.738 -0.136 0.000 0.902 48 Q HN 0.404 nan 8.270 nan 0.000 0.421 49 H N -0.589 118.391 119.070 -0.150 0.000 2.290 49 H HA -0.162 4.394 4.556 0.000 0.000 0.298 49 H C 0.514 175.737 175.328 -0.175 0.000 1.087 49 H CA 1.703 57.632 56.048 -0.199 0.000 1.291 49 H CB -0.003 29.614 29.762 -0.242 0.000 1.369 49 H HN 0.254 nan 8.280 nan 0.000 0.492 50 Y N 1.239 121.684 120.300 0.242 0.000 2.596 50 Y HA 0.061 4.611 4.550 0.000 0.000 0.316 50 Y C 1.786 177.968 175.900 0.469 0.000 1.156 50 Y CA -0.295 58.005 58.100 0.333 0.000 1.300 50 Y CB 0.092 38.694 38.460 0.235 0.000 1.130 50 Y HN 0.366 nan 8.280 nan 0.000 0.518 51 K N -0.020 120.584 120.400 0.341 0.000 2.074 51 K HA -0.263 4.057 4.320 0.000 0.000 0.209 51 K C 1.050 177.726 176.600 0.126 0.000 1.048 51 K CA 2.192 58.592 56.287 0.189 0.000 0.926 51 K CB -0.286 32.255 32.500 0.068 0.000 0.713 51 K HN 0.372 nan 8.250 nan 0.000 0.444 52 E N 0.207 120.501 120.200 0.157 0.000 2.409 52 E HA -0.109 4.241 4.350 0.000 0.000 0.198 52 E C 1.278 177.814 176.600 -0.107 0.000 1.024 52 E CA 0.749 57.139 56.400 -0.018 0.000 0.861 52 E CB -0.020 29.623 29.700 -0.096 0.000 0.788 52 E HN 0.561 nan 8.360 nan 0.000 0.521 53 H N -1.048 118.084 119.070 0.104 0.000 2.586 53 H HA 0.116 4.673 4.556 0.000 0.000 0.273 53 H C 1.954 177.131 175.328 -0.251 0.000 0.997 53 H CA 0.660 56.746 56.048 0.064 0.000 1.177 53 H CB 0.538 30.500 29.762 0.332 0.000 1.471 53 H HN 0.140 nan 8.280 nan 0.000 0.538 54 S N 0.855 116.288 115.700 -0.444 0.000 2.465 54 S HA -0.144 4.326 4.470 0.000 0.000 0.241 54 S C 1.360 175.540 174.600 -0.699 0.000 1.000 54 S CA 1.022 58.495 58.200 -1.212 0.000 0.964 54 S CB -0.135 62.557 63.200 -0.847 0.000 0.763 54 S HN 0.454 nan 8.310 nan 0.000 0.512 55 E N 0.403 120.381 120.200 -0.370 0.000 2.476 55 E HA 0.162 4.512 4.350 0.000 0.000 0.196 55 E C -0.096 176.383 176.600 -0.202 0.000 1.029 55 E CA -0.216 56.041 56.400 -0.238 0.000 0.896 55 E CB 0.263 29.866 29.700 -0.162 0.000 1.012 55 E HN 0.505 nan 8.360 nan 0.000 0.475 56 Q N 0.135 119.772 119.800 -0.271 0.000 2.260 56 Q HA 0.100 4.440 4.340 0.000 0.000 0.242 56 Q C 1.240 177.073 176.000 -0.279 0.000 0.932 56 Q CA -0.011 55.579 55.803 -0.355 0.000 0.891 56 Q CB 1.600 29.837 28.738 -0.835 0.000 1.222 56 Q HN 0.127 nan 8.270 nan 0.000 0.453 57 S N 0.603 116.194 115.700 -0.181 0.000 2.423 57 S HA -0.177 4.293 4.470 0.000 0.000 0.231 57 S C 1.489 176.098 174.600 0.014 0.000 1.014 57 S CA 1.372 59.547 58.200 -0.041 0.000 0.965 57 S CB -0.469 62.746 63.200 0.025 0.000 0.785 57 S HN 0.687 nan 8.310 nan 0.000 0.495 58 Y N -0.694 119.658 120.300 0.087 0.000 2.511 58 Y HA 0.420 4.970 4.550 0.000 0.000 0.279 58 Y C 1.671 177.606 175.900 0.059 0.000 1.157 58 Y CA -1.148 56.980 58.100 0.048 0.000 1.300 58 Y CB -0.888 37.579 38.460 0.012 0.000 1.052 58 Y HN 0.210 nan 8.280 nan 0.000 0.529 59 F N 2.144 121.985 119.950 -0.182 0.000 2.102 59 F HA -0.207 4.320 4.527 0.000 0.000 0.298 59 F C 1.878 177.679 175.800 0.000 0.000 1.105 59 F CA 1.945 59.886 58.000 -0.098 0.000 1.239 59 F CB -0.245 38.667 39.000 -0.147 0.000 0.991 59 F HN 0.041 nan 8.300 nan 0.000 0.474 60 N N 0.534 119.273 118.700 0.064 0.000 2.188 60 N HA -0.173 4.567 4.740 0.000 0.000 0.184 60 N C 1.421 176.891 175.510 -0.066 0.000 1.018 60 N CA 1.610 54.648 53.050 -0.020 0.000 0.858 60 N CB -0.581 37.950 38.487 0.072 0.000 0.989 60 N HN 0.434 nan 8.380 nan 0.000 0.426 61 D N 0.689 121.082 120.400 -0.011 0.000 2.183 61 D HA -0.087 4.553 4.640 0.000 0.000 0.203 61 D C 2.052 178.358 176.300 0.011 0.000 0.969 61 D CA 0.198 54.203 54.000 0.007 0.000 0.842 61 D CB -0.012 40.801 40.800 0.022 0.000 0.957 61 D HN 0.111 nan 8.370 nan 0.000 0.484 62 L N 1.210 122.411 121.223 -0.037 0.000 2.012 62 L HA -0.179 4.161 4.340 0.000 0.000 0.210 62 L C 2.270 179.089 176.870 -0.084 0.000 1.073 62 L CA 1.717 56.517 54.840 -0.067 0.000 0.748 62 L CB -0.874 41.059 42.059 -0.211 0.000 0.891 62 L HN 0.031 nan 8.230 nan 0.000 0.431 63 C N -0.196 118.955 119.300 -0.248 0.000 2.453 63 C HA -0.113 4.347 4.460 0.000 0.000 0.277 63 C C 2.383 177.315 174.990 -0.098 0.000 1.262 63 C CA 0.666 59.554 59.018 -0.217 0.000 1.718 63 C CB -1.122 26.414 27.740 -0.340 0.000 2.031 63 C HN 0.588 nan 8.230 nan 0.000 0.480 64 D N 0.113 120.482 120.400 -0.052 0.000 2.123 64 D HA -0.152 4.488 4.640 0.000 0.000 0.196 64 D C 1.738 178.060 176.300 0.037 0.000 0.992 64 D CA 1.223 55.219 54.000 -0.006 0.000 0.833 64 D CB -0.537 40.273 40.800 0.016 0.000 0.954 64 D HN 0.603 nan 8.370 nan 0.000 0.455 65 F N 0.821 120.730 119.950 -0.069 0.000 2.102 65 F HA -0.191 4.336 4.527 0.000 0.000 0.298 65 F C 2.157 177.932 175.800 -0.042 0.000 1.105 65 F CA 1.022 58.992 58.000 -0.049 0.000 1.239 65 F CB -0.038 38.929 39.000 -0.055 0.000 0.991 65 F HN -0.206 nan 8.300 nan 0.000 0.474 66 M N -0.040 119.342 119.600 -0.364 0.000 2.446 66 M HA -0.098 4.382 4.480 0.000 0.000 0.263 66 M C 1.717 177.828 176.300 -0.315 0.000 1.066 66 M CA 0.758 55.795 55.300 -0.439 0.000 1.087 66 M CB -0.913 31.589 32.600 -0.162 0.000 1.406 66 M HN 0.199 nan 8.290 nan 0.000 0.459 67 V N -0.455 119.326 119.914 -0.221 0.000 3.605 67 V HA 0.007 4.127 4.120 0.000 0.000 0.284 67 V C 1.887 177.898 176.094 -0.138 0.000 1.386 67 V CA 0.957 63.160 62.300 -0.162 0.000 1.053 67 V CB 0.187 31.942 31.823 -0.114 0.000 0.857 67 V HN 0.520 nan 8.190 nan 0.000 0.436 68 S N -0.383 115.233 115.700 -0.140 0.000 2.607 68 S HA 0.346 4.816 4.470 0.000 0.000 0.224 68 S C 0.781 175.333 174.600 -0.079 0.000 0.969 68 S CA 0.554 58.712 58.200 -0.071 0.000 0.927 68 S CB 0.230 63.435 63.200 0.008 0.000 0.772 68 S HN 0.624 nan 8.310 nan 0.000 0.533 69 G N 0.337 109.049 108.800 -0.146 0.000 2.606 69 G HA2 0.573 4.533 3.960 0.000 0.000 0.300 69 G HA3 0.573 4.533 3.960 0.000 0.000 0.300 69 G C -3.581 171.160 174.900 -0.266 0.000 1.360 69 G CA -1.315 43.696 45.100 -0.148 0.000 0.783 69 G HN 0.069 nan 8.290 nan 0.000 0.484 70 P HA 0.483 nan 4.420 nan 0.000 0.272 70 P C -0.237 176.742 177.300 -0.535 0.000 1.240 70 P CA -0.265 62.397 63.100 -0.730 0.000 0.791 70 P CB 0.887 31.773 31.700 -1.356 0.000 0.978 71 I N -2.326 118.009 120.570 -0.391 0.000 2.994 71 I HA 0.606 4.776 4.170 0.000 0.000 0.306 71 I C -1.496 174.675 176.117 0.090 0.000 1.195 71 I CA -1.388 59.886 61.300 -0.044 0.000 1.001 71 I CB 2.229 40.108 38.000 -0.201 0.000 1.244 71 I HN 0.091 nan 8.210 nan 0.000 0.437 72 I N 3.392 124.108 120.570 0.243 0.000 2.433 72 I HA 0.356 4.526 4.170 0.000 0.000 0.292 72 I C -0.097 176.042 176.117 0.036 0.000 1.001 72 I CA -0.458 60.991 61.300 0.247 0.000 1.119 72 I CB 2.254 40.458 38.000 0.340 0.000 1.289 72 I HN 0.736 nan 8.210 nan 0.000 0.438 73 S N 7.169 122.900 115.700 0.053 0.000 2.462 73 S HA 0.796 5.266 4.470 0.000 0.000 0.294 73 S C -0.654 174.053 174.600 0.179 0.000 1.144 73 S CA -0.647 57.494 58.200 -0.099 0.000 1.088 73 S CB 1.160 64.152 63.200 -0.346 0.000 1.009 73 S HN 0.445 nan 8.310 nan 0.000 0.484 74 I N 2.205 122.808 120.570 0.055 0.000 2.582 74 I HA 0.396 4.566 4.170 0.000 0.000 0.292 74 I C -1.075 174.916 176.117 -0.210 0.000 1.066 74 I CA -1.259 59.965 61.300 -0.127 0.000 1.053 74 I CB 2.380 40.133 38.000 -0.412 0.000 1.241 74 I HN 0.380 nan 8.210 nan 0.000 0.421 75 V N 6.036 125.731 119.914 -0.365 0.000 2.350 75 V HA 0.338 4.458 4.120 0.000 0.000 0.276 75 V C -0.722 175.186 176.094 -0.310 0.000 1.028 75 V CA -0.439 61.681 62.300 -0.299 0.000 0.860 75 V CB 0.728 32.316 31.823 -0.392 0.000 0.990 75 V HN 0.442 nan 8.190 nan 0.000 0.453 76 Y N 2.880 123.153 120.300 -0.046 0.000 2.387 76 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 76 Y C 0.437 176.345 175.900 0.014 0.000 1.133 76 Y CA -0.413 57.678 58.100 -0.016 0.000 1.152 76 Y CB 1.726 40.147 38.460 -0.064 0.000 1.215 76 Y HN 0.614 nan 8.280 nan 0.000 0.466 77 E N 1.428 121.795 120.200 0.280 0.000 2.222 77 E HA 0.716 5.066 4.350 0.000 0.000 0.267 77 E C -0.800 176.006 176.600 0.342 0.000 0.884 77 E CA -0.636 55.897 56.400 0.222 0.000 0.764 77 E CB 1.731 31.506 29.700 0.125 0.000 1.169 77 E HN 0.852 nan 8.360 nan 0.000 0.413 78 G N 1.418 110.421 108.800 0.339 0.000 2.356 78 G HA2 0.153 4.113 3.960 0.000 0.000 0.294 78 G HA3 0.153 4.113 3.960 0.000 0.000 0.294 78 G C -1.033 174.016 174.900 0.249 0.000 1.423 78 G CA -0.800 44.481 45.100 0.302 0.000 0.806 78 G HN 0.390 nan 8.290 nan 0.000 0.527 79 T N 1.113 115.733 114.554 0.111 0.000 2.831 79 T HA 0.325 4.676 4.350 0.000 0.000 0.291 79 T C 0.589 175.405 174.700 0.192 0.000 0.981 79 T CA 1.852 64.010 62.100 0.097 0.000 1.174 79 T CB 0.485 69.362 68.868 0.016 0.000 0.929 79 T HN 1.026 nan 8.240 nan 0.000 0.532 80 D N 1.511 122.002 120.400 0.151 0.000 2.800 80 D HA -0.226 4.414 4.640 0.000 0.000 0.232 80 D C 1.106 177.506 176.300 0.167 0.000 1.137 80 D CA 0.803 54.885 54.000 0.136 0.000 0.718 80 D CB -1.057 39.810 40.800 0.112 0.000 1.084 80 D HN 0.675 nan 8.370 nan 0.000 0.432 81 A N -0.307 122.613 122.820 0.166 0.000 1.898 81 A HA -0.090 4.230 4.320 0.000 0.000 0.216 81 A C 2.417 179.909 177.584 -0.153 0.000 1.181 81 A CA 1.427 53.442 52.037 -0.038 0.000 0.620 81 A CB -0.389 18.604 19.000 -0.011 0.000 0.819 81 A HN 0.517 nan 8.150 nan 0.000 0.442 82 I N -0.811 119.730 120.570 -0.047 0.000 2.091 82 I HA -0.273 3.897 4.170 0.000 0.000 0.239 82 I C 2.882 178.964 176.117 -0.059 0.000 1.061 82 I CA 1.773 63.045 61.300 -0.048 0.000 1.317 82 I CB -0.427 37.571 38.000 -0.004 0.000 1.031 82 I HN 0.403 nan 8.210 nan 0.000 0.401 83 S N 0.482 116.169 115.700 -0.022 0.000 2.348 83 S HA -0.180 4.290 4.470 0.000 0.000 0.221 83 S C 2.153 176.738 174.600 -0.024 0.000 1.033 83 S CA 1.315 59.508 58.200 -0.012 0.000 1.010 83 S CB -0.103 63.106 63.200 0.015 0.000 0.891 83 S HN 0.212 nan 8.310 nan 0.000 0.442 84 K N 0.931 121.330 120.400 -0.002 0.000 2.063 84 K HA -0.012 4.308 4.320 0.000 0.000 0.208 84 K C 2.050 178.602 176.600 -0.081 0.000 1.048 84 K CA 1.353 57.659 56.287 0.032 0.000 0.928 84 K CB -0.713 31.941 32.500 0.258 0.000 0.713 84 K HN 0.498 nan 8.250 nan 0.000 0.442 85 I N 0.577 120.990 120.570 -0.262 0.000 2.676 85 I HA -0.161 4.009 4.170 0.000 0.000 0.259 85 I C 2.588 178.605 176.117 -0.166 0.000 1.194 85 I CA 0.424 61.539 61.300 -0.309 0.000 1.473 85 I CB -0.072 37.633 38.000 -0.492 0.000 1.096 85 I HN 0.103 nan 8.210 nan 0.000 0.443 86 R N 1.089 121.515 120.500 -0.124 0.000 2.073 86 R HA -0.112 4.228 4.340 0.000 0.000 0.234 86 R C 2.329 178.598 176.300 -0.053 0.000 1.134 86 R CA 1.442 57.493 56.100 -0.082 0.000 0.952 86 R CB -0.321 29.944 30.300 -0.058 0.000 0.850 86 R HN 0.344 nan 8.270 nan 0.000 0.433 87 R N 0.085 120.562 120.500 -0.038 0.000 2.096 87 R HA -0.114 4.226 4.340 0.000 0.000 0.235 87 R C 2.214 178.501 176.300 -0.020 0.000 1.127 87 R CA 0.841 56.930 56.100 -0.018 0.000 0.968 87 R CB -0.305 29.994 30.300 -0.002 0.000 0.861 87 R HN 0.052 nan 8.270 nan 0.000 0.440 88 L N 1.381 122.584 121.223 -0.034 0.000 2.056 88 L HA -0.194 4.146 4.340 0.000 0.000 0.207 88 L C 2.496 179.344 176.870 -0.036 0.000 1.078 88 L CA 1.748 56.568 54.840 -0.033 0.000 0.749 88 L CB -0.811 41.215 42.059 -0.055 0.000 0.901 88 L HN 0.215 nan 8.230 nan 0.000 0.433 89 Q N -0.577 119.194 119.800 -0.048 0.000 2.061 89 Q HA -0.048 4.292 4.340 0.000 0.000 0.204 89 Q C 1.304 177.293 176.000 -0.018 0.000 0.984 89 Q CA 1.269 57.052 55.803 -0.034 0.000 0.846 89 Q CB -0.215 28.495 28.738 -0.046 0.000 0.902 89 Q HN 0.553 nan 8.270 nan 0.000 0.421 90 G N 1.149 109.938 108.800 -0.018 0.000 2.578 90 G HA2 -0.385 3.575 3.960 0.000 0.000 0.275 90 G HA3 -0.385 3.575 3.960 0.000 0.000 0.275 90 G C -0.344 174.554 174.900 -0.004 0.000 1.271 90 G CA 0.271 45.366 45.100 -0.009 0.000 0.941 90 G HN 0.829 nan 8.290 nan 0.000 0.564 91 N N -1.637 117.062 118.700 -0.003 0.000 2.697 91 N HA 0.591 5.331 4.740 0.000 0.000 0.272 91 N C 1.117 176.624 175.510 -0.006 0.000 1.381 91 N CA -0.351 52.697 53.050 -0.003 0.000 0.797 91 N CB 0.744 39.230 38.487 -0.002 0.000 1.523 91 N HN 1.282 nan 8.380 nan 0.000 0.518 92 I N -2.445 118.119 120.570 -0.010 0.000 3.176 92 I HA 0.102 4.272 4.170 0.000 0.000 0.275 92 I C 0.552 176.663 176.117 -0.011 0.000 1.298 92 I CA 0.722 62.014 61.300 -0.013 0.000 1.445 92 I CB -0.341 37.647 38.000 -0.020 0.000 1.075 92 I HN 0.374 nan 8.210 nan 0.000 0.482 93 L N 0.884 122.102 121.223 -0.009 0.000 2.354 93 L HA 0.111 4.451 4.340 0.000 0.000 0.212 93 L C 1.211 178.078 176.870 -0.005 0.000 1.091 93 L CA 0.685 55.520 54.840 -0.007 0.000 0.828 93 L CB -0.036 42.020 42.059 -0.006 0.000 0.973 93 L HN 0.416 nan 8.230 nan 0.000 0.461 94 T N -1.470 113.082 114.554 -0.005 0.000 2.853 94 T HA 0.444 4.794 4.350 0.000 0.000 0.317 94 T C -2.586 172.112 174.700 -0.004 0.000 1.059 94 T CA -2.205 59.893 62.100 -0.003 0.000 0.954 94 T CB 1.131 69.998 68.868 -0.002 0.000 0.994 94 T HN -0.235 nan 8.240 nan 0.000 0.479 95 P HA 0.376 nan 4.420 nan 0.000 0.268 95 P C 1.251 178.549 177.300 -0.004 0.000 1.208 95 P CA 0.937 64.035 63.100 -0.004 0.000 0.777 95 P CB 0.364 32.062 31.700 -0.004 0.000 0.875 96 G N 0.093 108.890 108.800 -0.004 0.000 2.254 96 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 96 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 96 G C 0.375 175.273 174.900 -0.004 0.000 1.003 96 G CA 0.339 45.437 45.100 -0.004 0.000 0.622 96 G HN 0.855 nan 8.290 nan 0.000 0.507 97 T N -1.146 113.405 114.554 -0.005 0.000 2.912 97 T HA 0.741 5.091 4.350 0.000 0.000 0.280 97 T C 1.731 176.426 174.700 -0.008 0.000 0.989 97 T CA -0.165 61.931 62.100 -0.007 0.000 0.995 97 T CB 1.601 70.465 68.868 -0.007 0.000 1.077 97 T HN 0.213 nan 8.240 nan 0.000 0.531 98 I N 0.265 120.828 120.570 -0.011 0.000 2.127 98 I HA -0.158 4.012 4.170 0.000 0.000 0.241 98 I C 3.138 179.252 176.117 -0.004 0.000 1.075 98 I CA 1.391 62.685 61.300 -0.009 0.000 1.334 98 I CB -0.350 37.643 38.000 -0.012 0.000 1.040 98 I HN 0.657 nan 8.210 nan 0.000 0.405 99 R N 0.532 121.031 120.500 -0.003 0.000 2.090 99 R HA -0.063 4.277 4.340 0.000 0.000 0.228 99 R C 2.443 178.740 176.300 -0.004 0.000 1.110 99 R CA 1.251 57.351 56.100 -0.000 0.000 0.973 99 R CB -0.621 29.680 30.300 0.002 0.000 0.869 99 R HN 0.452 nan 8.270 nan 0.000 0.440 100 G N 0.961 109.758 108.800 -0.005 0.000 2.442 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 100 G C 0.843 175.739 174.900 -0.006 0.000 1.141 100 G CA 1.070 46.166 45.100 -0.006 0.000 0.763 100 G HN 0.234 nan 8.290 nan 0.000 0.554 101 D N -0.314 120.083 120.400 -0.006 0.000 2.277 101 D HA 0.111 4.751 4.640 0.000 0.000 0.209 101 D C 2.350 178.646 176.300 -0.005 0.000 0.970 101 D CA 0.421 54.417 54.000 -0.006 0.000 0.874 101 D CB 0.270 41.066 40.800 -0.006 0.000 0.982 101 D HN 0.350 nan 8.370 nan 0.000 0.504 102 L N -0.622 120.598 121.223 -0.005 0.000 2.781 102 L HA 0.430 4.770 4.340 0.000 0.000 0.245 102 L C 0.534 177.403 176.870 -0.002 0.000 1.118 102 L CA -0.175 54.663 54.840 -0.003 0.000 0.918 102 L CB 0.731 42.788 42.059 -0.003 0.000 1.246 102 L HN -0.174 nan 8.230 nan 0.000 0.526 103 A N 0.316 123.133 122.820 -0.004 0.000 2.386 103 A HA 0.672 4.992 4.320 0.000 0.000 0.311 103 A C -0.618 176.956 177.584 -0.016 0.000 1.068 103 A CA -0.281 51.752 52.037 -0.007 0.000 0.743 103 A CB 1.203 20.202 19.000 -0.002 0.000 1.258 103 A HN 0.078 nan 8.150 nan 0.000 0.429 104 N N 0.749 119.434 118.700 -0.025 0.000 2.628 104 N HA 0.280 5.020 4.740 0.000 0.000 0.299 104 N C -1.672 173.810 175.510 -0.047 0.000 1.834 104 N CA -0.059 52.973 53.050 -0.031 0.000 0.871 104 N CB 0.530 39.002 38.487 -0.024 0.000 1.377 104 N HN 0.683 nan 8.380 nan 0.000 0.493 105 D N -0.700 119.662 120.400 -0.063 0.000 2.661 105 D HA 0.261 4.901 4.640 0.000 0.000 0.228 105 D C 0.262 176.499 176.300 -0.106 0.000 1.210 105 D CA -0.598 53.346 54.000 -0.093 0.000 0.826 105 D CB 1.466 42.187 40.800 -0.131 0.000 1.542 105 D HN -0.012 nan 8.370 nan 0.000 0.447 106 I N 1.873 122.371 120.570 -0.121 0.000 3.111 106 I HA 0.199 4.369 4.170 0.000 0.000 0.272 106 I C 1.649 177.651 176.117 -0.191 0.000 1.268 106 I CA 1.078 62.296 61.300 -0.137 0.000 1.467 106 I CB -0.104 37.820 38.000 -0.127 0.000 1.087 106 I HN 0.424 nan 8.210 nan 0.000 0.467 107 R N 0.102 120.466 120.500 -0.228 0.000 2.197 107 R HA 0.213 4.553 4.340 0.000 0.000 0.188 107 R C 0.245 176.309 176.300 -0.394 0.000 1.015 107 R CA -0.023 55.891 56.100 -0.310 0.000 1.132 107 R CB 0.218 30.294 30.300 -0.373 0.000 1.134 107 R HN 0.246 nan 8.270 nan 0.000 0.560 108 E N 2.707 122.627 120.200 -0.467 0.000 1.852 108 E HA 0.022 4.372 4.350 0.000 0.000 0.276 108 E C -0.764 175.781 176.600 -0.091 0.000 1.163 108 E CA -0.113 56.034 56.400 -0.421 0.000 1.117 108 E CB 0.308 29.755 29.700 -0.422 0.000 1.124 108 E HN 0.377 nan 8.360 nan 0.000 0.458 109 N N 2.964 121.672 118.700 0.014 0.000 2.282 109 N HA 0.109 4.849 4.740 0.000 0.000 0.240 109 N C 0.727 176.288 175.510 0.086 0.000 1.182 109 N CA -0.376 52.696 53.050 0.036 0.000 0.874 109 N CB 0.193 38.689 38.487 0.015 0.000 1.126 109 N HN 0.418 nan 8.380 nan 0.000 0.516 110 L N -1.882 119.424 121.223 0.140 0.000 3.271 110 L HA -0.264 4.076 4.340 0.000 0.000 0.385 110 L C 0.020 176.951 176.870 0.103 0.000 0.696 110 L CA 1.595 56.502 54.840 0.112 0.000 3.118 110 L CB -0.999 41.093 42.059 0.054 0.000 0.639 110 L HN 0.451 nan 8.230 nan 0.000 0.752 111 I N -1.470 119.166 120.570 0.110 0.000 2.827 111 I HA 0.475 4.645 4.170 0.000 0.000 0.298 111 I C -0.956 175.257 176.117 0.160 0.000 1.235 111 I CA -0.659 60.702 61.300 0.102 0.000 1.021 111 I CB 2.205 40.237 38.000 0.054 0.000 1.259 111 I HN 0.184 nan 8.210 nan 0.000 0.427 112 H N 5.810 124.921 119.070 0.068 0.000 2.572 112 H HA 0.877 5.433 4.556 0.000 0.000 0.359 112 H C -1.541 173.837 175.328 0.083 0.000 1.134 112 H CA -0.248 55.866 56.048 0.110 0.000 1.187 112 H CB 1.994 31.854 29.762 0.162 0.000 1.597 112 H HN 0.753 nan 8.280 nan 0.000 0.524 113 A N 3.092 125.465 122.820 -0.744 0.000 2.449 113 A HA 0.504 4.824 4.320 0.000 0.000 0.302 113 A C -0.629 176.581 177.584 -0.623 0.000 1.048 113 A CA -0.781 50.957 52.037 -0.498 0.000 0.708 113 A CB 1.330 20.200 19.000 -0.216 0.000 1.274 113 A HN 0.761 nan 8.150 nan 0.000 0.410 114 S N 1.030 116.606 115.700 -0.206 0.000 2.558 114 S HA 0.166 4.636 4.470 0.000 0.000 0.288 114 S C 0.508 175.081 174.600 -0.045 0.000 1.318 114 S CA 0.761 58.954 58.200 -0.012 0.000 1.056 114 S CB 0.437 63.686 63.200 0.082 0.000 0.853 114 S HN 0.796 nan 8.310 nan 0.000 0.505 115 D N -0.674 119.733 120.400 0.011 0.000 2.395 115 D HA 0.157 4.797 4.640 0.000 0.000 0.213 115 D C 0.191 176.504 176.300 0.022 0.000 1.110 115 D CA -0.220 53.786 54.000 0.010 0.000 0.835 115 D CB 0.008 40.830 40.800 0.037 0.000 0.965 115 D HN 0.402 nan 8.370 nan 0.000 0.505 116 S N -1.578 114.140 115.700 0.029 0.000 2.578 116 S HA 0.199 4.669 4.470 0.000 0.000 0.272 116 S C 0.580 175.200 174.600 0.032 0.000 1.145 116 S CA -0.826 57.391 58.200 0.028 0.000 0.835 116 S CB 1.439 64.657 63.200 0.030 0.000 1.104 116 S HN -0.138 nan 8.310 nan 0.000 0.458 117 E N 1.055 121.273 120.200 0.029 0.000 2.086 117 E HA -0.250 4.100 4.350 0.000 0.000 0.205 117 E C 0.781 177.403 176.600 0.036 0.000 1.027 117 E CA 2.173 58.592 56.400 0.032 0.000 0.830 117 E CB -0.334 29.382 29.700 0.027 0.000 0.751 117 E HN 0.686 nan 8.360 nan 0.000 0.456 118 D N 0.121 120.540 120.400 0.032 0.000 2.117 118 D HA -0.088 4.552 4.640 0.000 0.000 0.198 118 D C 2.234 178.557 176.300 0.038 0.000 0.982 118 D CA 1.594 55.613 54.000 0.031 0.000 0.828 118 D CB -0.224 40.590 40.800 0.024 0.000 0.967 118 D HN 0.163 nan 8.370 nan 0.000 0.464 119 S N 0.444 116.170 115.700 0.043 0.000 2.461 119 S HA 0.081 4.551 4.470 0.000 0.000 0.228 119 S C 2.095 176.742 174.600 0.078 0.000 1.005 119 S CA 0.746 58.977 58.200 0.052 0.000 0.942 119 S CB -0.008 63.229 63.200 0.060 0.000 0.776 119 S HN 0.230 nan 8.310 nan 0.000 0.514 120 A N 2.059 124.925 122.820 0.077 0.000 1.845 120 A HA 0.044 4.364 4.320 0.000 0.000 0.215 120 A C 2.401 180.046 177.584 0.102 0.000 1.195 120 A CA 1.710 53.803 52.037 0.094 0.000 0.616 120 A CB -1.278 17.762 19.000 0.067 0.000 0.832 120 A HN 0.395 nan 8.150 nan 0.000 0.443 121 V N 0.619 120.579 119.914 0.076 0.000 2.287 121 V HA -0.272 3.848 4.120 0.000 0.000 0.248 121 V C 2.417 178.561 176.094 0.083 0.000 1.053 121 V CA 2.608 64.953 62.300 0.074 0.000 1.027 121 V CB -0.817 31.038 31.823 0.053 0.000 0.646 121 V HN 0.693 nan 8.190 nan 0.000 0.447 122 D N -0.036 120.404 120.400 0.067 0.000 2.084 122 D HA -0.182 4.458 4.640 0.000 0.000 0.194 122 D C 2.207 178.556 176.300 0.082 0.000 0.990 122 D CA 1.628 55.660 54.000 0.053 0.000 0.826 122 D CB -0.119 40.696 40.800 0.025 0.000 0.971 122 D HN 0.547 nan 8.370 nan 0.000 0.453 123 E N -0.463 119.809 120.200 0.118 0.000 2.153 123 E HA -0.106 4.244 4.350 0.000 0.000 0.194 123 E C 2.330 179.159 176.600 0.381 0.000 0.988 123 E CA 0.437 56.974 56.400 0.228 0.000 0.811 123 E CB 0.038 29.888 29.700 0.249 0.000 0.746 123 E HN 0.424 nan 8.360 nan 0.000 0.466 124 I N 1.083 121.833 120.570 0.300 0.000 2.252 124 I HA -0.261 3.909 4.170 0.000 0.000 0.245 124 I C 2.636 178.961 176.117 0.346 0.000 1.102 124 I CA 1.225 62.743 61.300 0.363 0.000 1.385 124 I CB -0.326 37.807 38.000 0.222 0.000 1.064 124 I HN 0.127 nan 8.210 nan 0.000 0.414 125 S N 1.214 117.034 115.700 0.200 0.000 2.382 125 S HA -0.140 4.330 4.470 0.000 0.000 0.228 125 S C 2.001 176.645 174.600 0.073 0.000 1.027 125 S CA 0.930 59.211 58.200 0.136 0.000 0.991 125 S CB -0.847 62.399 63.200 0.076 0.000 0.823 125 S HN 0.406 nan 8.310 nan 0.000 0.469 126 I N -0.574 120.005 120.570 0.015 0.000 2.226 126 I HA -0.139 4.031 4.170 0.000 0.000 0.245 126 I C 2.215 178.118 176.117 -0.356 0.000 1.100 126 I CA 1.556 62.727 61.300 -0.213 0.000 1.374 126 I CB -0.333 37.469 38.000 -0.329 0.000 1.057 126 I HN 0.376 nan 8.210 nan 0.000 0.413 127 W N -0.723 120.581 121.300 0.008 0.000 2.812 127 W HA 0.122 4.782 4.660 0.000 0.000 0.263 127 W C 0.374 176.637 176.519 -0.426 0.000 1.284 127 W CA -0.156 57.084 57.345 -0.175 0.000 1.430 127 W CB 0.259 29.643 29.460 -0.128 0.000 1.088 127 W HN -0.140 nan 8.180 nan 0.000 0.623 128 F N 0.742 120.859 119.950 0.278 0.000 2.646 128 F HA 0.281 4.808 4.527 0.000 0.000 0.336 128 F C -1.698 174.171 175.800 0.116 0.000 1.437 128 F CA -2.015 56.102 58.000 0.195 0.000 1.142 128 F CB 0.651 39.754 39.000 0.172 0.000 1.530 128 F HN -0.284 nan 8.300 nan 0.000 0.591 129 P HA -0.195 nan 4.420 nan 0.000 0.219 129 P C 1.022 178.388 177.300 0.111 0.000 1.150 129 P CA 1.268 64.433 63.100 0.108 0.000 0.814 129 P CB 0.153 31.882 31.700 0.048 0.000 0.787 130 E N 1.036 121.313 120.200 0.128 0.000 2.385 130 E HA -0.020 4.330 4.350 0.000 0.000 0.201 130 E C -0.225 176.444 176.600 0.115 0.000 1.250 130 E CA 0.308 56.772 56.400 0.107 0.000 1.104 130 E CB -1.672 28.090 29.700 0.103 0.000 1.174 130 E HN 0.057 nan 8.360 nan 0.000 0.461 131 T N 0.000 114.626 114.554 0.120 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.159 62.100 0.098 0.000 1.349 131 T CB 0.000 68.906 68.868 0.064 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658