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 3ee3_1_D DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG 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 45.120 45.100 0.033 0.000 0.502 1 L N 1.876 123.125 121.223 0.045 0.000 2.525 1 L HA 0.340 4.680 4.340 0.000 0.000 0.278 1 L C -0.087 176.822 176.870 0.066 0.000 1.218 1 L CA 0.956 55.831 54.840 0.059 0.000 0.878 1 L CB 0.658 42.744 42.059 0.045 0.000 1.127 1 L HN 0.597 nan 8.230 nan 0.000 0.492 2 Q N 4.068 123.921 119.800 0.089 0.000 2.511 2 Q HA 0.529 4.869 4.340 0.000 0.000 0.289 2 Q C -1.381 174.672 176.000 0.088 0.000 1.021 2 Q CA -0.990 54.860 55.803 0.079 0.000 0.785 2 Q CB 2.924 31.707 28.738 0.076 0.000 1.472 2 Q HN 0.564 nan 8.270 nan 0.000 0.411 3 R N 0.414 120.953 120.500 0.064 0.000 2.686 3 R HA 0.704 5.044 4.340 0.000 0.000 0.286 3 R C -0.795 175.536 176.300 0.051 0.000 0.969 3 R CA -0.682 55.454 56.100 0.060 0.000 0.898 3 R CB 2.281 32.604 30.300 0.038 0.000 1.183 3 R HN 0.619 nan 8.270 nan 0.000 0.456 4 T N 0.931 115.517 114.554 0.054 0.000 2.841 4 T HA 0.525 4.875 4.350 0.000 0.000 0.296 4 T C -1.687 173.067 174.700 0.090 0.000 1.166 4 T CA -0.667 61.465 62.100 0.054 0.000 1.007 4 T CB 1.673 70.540 68.868 -0.002 0.000 1.253 4 T HN 0.385 nan 8.240 nan 0.000 0.511 5 L N 3.352 124.649 121.223 0.124 0.000 2.305 5 L HA 0.806 5.146 4.340 0.000 0.000 0.284 5 L C -1.182 175.794 176.870 0.177 0.000 1.013 5 L CA -0.408 54.534 54.840 0.170 0.000 0.819 5 L CB 1.355 43.569 42.059 0.258 0.000 1.227 5 L HN 0.459 nan 8.230 nan 0.000 0.417 6 V N 6.193 126.195 119.914 0.148 0.000 2.435 6 V HA 0.455 4.575 4.120 0.000 0.000 0.290 6 V C -0.056 176.052 176.094 0.024 0.000 1.030 6 V CA -0.594 61.790 62.300 0.140 0.000 0.881 6 V CB 1.717 33.682 31.823 0.236 0.000 0.983 6 V HN 0.590 nan 8.190 nan 0.000 0.445 7 L N 5.300 126.523 121.223 0.000 0.000 2.295 7 L HA 0.562 4.903 4.340 0.000 0.000 0.285 7 L C -0.704 176.149 176.870 -0.028 0.000 1.035 7 L CA -0.677 54.058 54.840 -0.174 0.000 0.806 7 L CB 1.630 43.447 42.059 -0.403 0.000 1.214 7 L HN 0.375 nan 8.230 nan 0.000 0.426 8 I N 3.309 123.877 120.570 -0.004 0.000 2.304 8 I HA 0.295 4.465 4.170 0.000 0.000 0.291 8 I C 0.353 176.540 176.117 0.116 0.000 1.018 8 I CA -0.430 60.912 61.300 0.069 0.000 1.260 8 I CB 1.025 39.077 38.000 0.087 0.000 1.390 8 I HN 0.589 nan 8.210 nan 0.000 0.475 9 K N 7.320 127.776 120.400 0.093 0.000 2.107 9 K HA 0.295 4.615 4.320 0.000 0.000 0.251 9 K C -1.521 175.164 176.600 0.142 0.000 1.012 9 K CA -1.356 54.960 56.287 0.050 0.000 0.920 9 K CB 0.643 33.208 32.500 0.109 0.000 1.033 9 K HN 0.183 nan 8.250 nan 0.000 0.478 10 P HA -0.205 nan 4.420 nan 0.000 0.219 10 P C 0.441 177.883 177.300 0.236 0.000 1.146 10 P CA 1.282 64.411 63.100 0.048 0.000 0.808 10 P CB 0.072 31.605 31.700 -0.279 0.000 0.779 11 D N -0.269 120.323 120.400 0.321 0.000 2.263 11 D HA -0.122 4.518 4.640 0.000 0.000 0.208 11 D C 1.697 178.104 176.300 0.178 0.000 0.971 11 D CA 1.305 55.489 54.000 0.306 0.000 0.867 11 D CB -0.973 40.020 40.800 0.321 0.000 0.929 11 D HN 0.130 nan 8.370 nan 0.000 0.492 12 A N 0.052 122.954 122.820 0.136 0.000 1.929 12 A HA 0.004 4.324 4.320 0.000 0.000 0.216 12 A C 1.968 179.487 177.584 -0.109 0.000 1.176 12 A CA 0.689 52.711 52.037 -0.026 0.000 0.628 12 A CB -0.913 18.006 19.000 -0.135 0.000 0.816 12 A HN 0.185 nan 8.150 nan 0.000 0.444 13 F N -0.053 119.934 119.950 0.063 0.000 2.163 13 F HA -0.069 4.458 4.527 0.000 0.000 0.297 13 F C 2.471 178.307 175.800 0.060 0.000 1.094 13 F CA 1.377 59.418 58.000 0.068 0.000 1.290 13 F CB -0.245 38.802 39.000 0.079 0.000 1.017 13 F HN 0.181 nan 8.300 nan 0.000 0.483 14 E N 0.750 121.095 120.200 0.241 0.000 2.085 14 E HA -0.175 4.175 4.350 0.000 0.000 0.194 14 E C 1.928 178.588 176.600 0.100 0.000 0.994 14 E CA 1.195 57.688 56.400 0.155 0.000 0.801 14 E CB -0.103 29.686 29.700 0.148 0.000 0.743 14 E HN 0.387 nan 8.360 nan 0.000 0.453 15 R N -0.360 120.186 120.500 0.077 0.000 2.317 15 R HA 0.128 4.468 4.340 0.000 0.000 0.208 15 R C 0.345 176.656 176.300 0.018 0.000 0.914 15 R CA 0.287 56.413 56.100 0.042 0.000 1.060 15 R CB 0.353 30.673 30.300 0.034 0.000 1.015 15 R HN -0.086 nan 8.270 nan 0.000 0.498 16 S N 0.618 116.326 115.700 0.013 0.000 3.706 16 S HA -0.123 4.347 4.470 0.000 0.000 0.363 16 S C 0.358 174.930 174.600 -0.048 0.000 0.999 16 S CA 0.403 58.594 58.200 -0.014 0.000 1.143 16 S CB -1.245 61.959 63.200 0.007 0.000 0.902 16 S HN 0.402 nan 8.310 nan 0.000 0.476 17 L N -0.497 120.675 121.223 -0.084 0.000 2.857 17 L HA 0.175 4.515 4.340 0.000 0.000 0.249 17 L C 1.803 178.598 176.870 -0.124 0.000 1.172 17 L CA -0.071 54.721 54.840 -0.080 0.000 0.980 17 L CB 0.285 42.315 42.059 -0.048 0.000 1.299 17 L HN 0.320 nan 8.230 nan 0.000 0.535 18 V N 0.604 120.392 119.914 -0.211 0.000 2.261 18 V HA -0.304 3.816 4.120 0.000 0.000 0.246 18 V C 2.730 178.754 176.094 -0.115 0.000 1.047 18 V CA 2.225 64.368 62.300 -0.260 0.000 1.015 18 V CB -0.676 30.881 31.823 -0.443 0.000 0.642 18 V HN 0.551 nan 8.190 nan 0.000 0.446 19 A N -0.042 122.731 122.820 -0.078 0.000 1.930 19 A HA -0.241 4.079 4.320 0.000 0.000 0.217 19 A C 2.188 179.761 177.584 -0.019 0.000 1.175 19 A CA 1.944 53.963 52.037 -0.030 0.000 0.627 19 A CB -0.522 18.465 19.000 -0.021 0.000 0.815 19 A HN 0.601 nan 8.150 nan 0.000 0.443 20 E N 0.481 120.663 120.200 -0.030 0.000 2.058 20 E HA -0.188 4.162 4.350 0.000 0.000 0.194 20 E C 1.660 178.249 176.600 -0.017 0.000 0.997 20 E CA 1.862 58.249 56.400 -0.021 0.000 0.801 20 E CB -0.404 29.282 29.700 -0.025 0.000 0.746 20 E HN 0.647 nan 8.360 nan 0.000 0.450 21 I N -0.214 120.341 120.570 -0.025 0.000 2.202 21 I HA -0.249 3.921 4.170 0.000 0.000 0.242 21 I C 2.585 178.705 176.117 0.004 0.000 1.091 21 I CA 1.206 62.496 61.300 -0.016 0.000 1.368 21 I CB -0.293 37.694 38.000 -0.022 0.000 1.058 21 I HN 0.194 nan 8.210 nan 0.000 0.410 22 M N 0.424 120.039 119.600 0.026 0.000 2.149 22 M HA -0.154 4.326 4.480 0.000 0.000 0.261 22 M C 2.334 178.667 176.300 0.055 0.000 1.064 22 M CA 1.996 57.344 55.300 0.079 0.000 1.102 22 M CB -0.824 31.834 32.600 0.096 0.000 1.369 22 M HN 0.405 nan 8.290 nan 0.000 0.408 23 G N 0.022 108.837 108.800 0.026 0.000 2.422 23 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 23 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 23 G C 1.627 176.532 174.900 0.009 0.000 1.146 23 G CA 0.587 45.699 45.100 0.019 0.000 0.769 23 G HN 0.385 nan 8.290 nan 0.000 0.547 24 R N -0.211 120.287 120.500 -0.004 0.000 2.092 24 R HA 0.099 4.439 4.340 0.000 0.000 0.231 24 R C 2.546 178.834 176.300 -0.019 0.000 1.119 24 R CA 0.967 57.060 56.100 -0.011 0.000 0.970 24 R CB -0.290 29.999 30.300 -0.018 0.000 0.864 24 R HN 0.404 nan 8.270 nan 0.000 0.440 25 I N 0.228 120.759 120.570 -0.064 0.000 2.353 25 I HA -0.211 3.959 4.170 0.000 0.000 0.248 25 I C 2.440 178.545 176.117 -0.020 0.000 1.119 25 I CA 1.151 62.365 61.300 -0.142 0.000 1.417 25 I CB -0.307 37.394 38.000 -0.499 0.000 1.078 25 I HN 0.244 nan 8.210 nan 0.000 0.421 26 E N 1.357 121.566 120.200 0.015 0.000 2.110 26 E HA -0.218 4.132 4.350 0.000 0.000 0.193 26 E C 1.982 178.601 176.600 0.032 0.000 0.988 26 E CA 1.009 57.445 56.400 0.060 0.000 0.804 26 E CB 0.240 29.983 29.700 0.072 0.000 0.745 26 E HN 0.220 nan 8.360 nan 0.000 0.458 27 K N 0.560 120.971 120.400 0.018 0.000 2.217 27 K HA -0.078 4.242 4.320 0.000 0.000 0.202 27 K C 1.708 178.299 176.600 -0.014 0.000 1.051 27 K CA 0.681 56.969 56.287 0.001 0.000 0.952 27 K CB -0.038 32.463 32.500 0.001 0.000 0.736 27 K HN 0.023 nan 8.250 nan 0.000 0.453 28 K N 1.022 121.427 120.400 0.008 0.000 2.505 28 K HA 0.016 4.337 4.320 0.000 0.000 0.192 28 K C -0.036 176.430 176.600 -0.223 0.000 1.025 28 K CA 0.147 56.415 56.287 -0.032 0.000 1.086 28 K CB -0.144 32.424 32.500 0.114 0.000 0.840 28 K HN 0.185 nan 8.250 nan 0.000 0.514 29 N N -0.887 117.717 118.700 -0.160 0.000 2.901 29 N HA -0.174 4.566 4.740 0.000 0.000 0.248 29 N C -1.044 174.289 175.510 -0.295 0.000 1.044 29 N CA -0.100 52.819 53.050 -0.219 0.000 0.847 29 N CB -0.901 37.436 38.487 -0.250 0.000 1.127 29 N HN 0.030 nan 8.380 nan 0.000 0.562 30 F N 1.182 121.109 119.950 -0.037 0.000 2.389 30 F HA 0.413 4.940 4.527 0.000 0.000 0.337 30 F C 0.883 176.748 175.800 0.108 0.000 1.112 30 F CA -0.049 57.948 58.000 -0.005 0.000 1.192 30 F CB 0.903 39.826 39.000 -0.129 0.000 1.185 30 F HN -0.194 nan 8.300 nan 0.000 0.552 31 K N 2.419 123.051 120.400 0.386 0.000 2.221 31 K HA 0.506 4.826 4.320 0.000 0.000 0.258 31 K C -0.777 175.991 176.600 0.280 0.000 0.944 31 K CA -0.404 56.045 56.287 0.270 0.000 0.823 31 K CB 1.269 33.857 32.500 0.146 0.000 1.113 31 K HN 0.433 nan 8.250 nan 0.000 0.431 32 I N 3.633 124.287 120.570 0.140 0.000 2.452 32 I HA -0.011 4.159 4.170 0.000 0.000 0.287 32 I C 0.932 177.010 176.117 -0.066 0.000 1.079 32 I CA -0.138 61.120 61.300 -0.070 0.000 1.387 32 I CB 0.870 38.816 38.000 -0.089 0.000 1.404 32 I HN 0.387 nan 8.210 nan 0.000 0.522 33 V N 4.485 124.323 119.914 -0.127 0.000 2.492 33 V HA 0.023 4.143 4.120 0.000 0.000 0.241 33 V C 0.711 176.703 176.094 -0.171 0.000 1.041 33 V CA 1.085 63.315 62.300 -0.118 0.000 1.057 33 V CB 0.264 32.015 31.823 -0.120 0.000 0.711 33 V HN 0.889 nan 8.190 nan 0.000 0.468 34 S N -0.711 114.814 115.700 -0.292 0.000 2.570 34 S HA 0.773 5.243 4.470 0.000 0.000 0.270 34 S C -0.962 173.496 174.600 -0.236 0.000 1.149 34 S CA -0.632 57.391 58.200 -0.295 0.000 0.837 34 S CB 2.632 65.527 63.200 -0.509 0.000 1.124 34 S HN 0.227 nan 8.310 nan 0.000 0.465 35 M N 1.162 120.819 119.600 0.095 0.000 2.414 35 M HA 0.550 5.030 4.480 0.000 0.000 0.287 35 M C -2.519 173.974 176.300 0.322 0.000 1.181 35 M CA -0.264 55.188 55.300 0.253 0.000 0.933 35 M CB 1.917 34.559 32.600 0.071 0.000 1.732 35 M HN 0.875 nan 8.290 nan 0.000 0.486 36 K N 3.142 123.726 120.400 0.307 0.000 2.464 36 K HA 0.517 4.837 4.320 0.000 0.000 0.253 36 K C -1.945 174.663 176.600 0.013 0.000 0.933 36 K CA -0.592 55.715 56.287 0.033 0.000 0.801 36 K CB 2.923 35.286 32.500 -0.228 0.000 1.271 36 K HN 0.597 nan 8.250 nan 0.000 0.430 37 F N 2.364 122.159 119.950 -0.257 0.000 2.415 37 F HA 0.475 5.002 4.527 0.000 0.000 0.348 37 F C -1.449 174.139 175.800 -0.353 0.000 1.119 37 F CA -0.531 57.376 58.000 -0.156 0.000 1.069 37 F CB 0.711 39.672 39.000 -0.065 0.000 1.124 37 F HN 0.457 nan 8.300 nan 0.000 0.472 38 W N 5.521 126.330 121.300 -0.819 0.000 2.336 38 W HA 0.337 4.997 4.660 0.000 0.000 0.315 38 W C 1.027 176.934 176.519 -1.021 0.000 1.016 38 W CA -0.710 56.228 57.345 -0.677 0.000 1.318 38 W CB 1.265 30.523 29.460 -0.337 0.000 1.247 38 W HN 0.637 nan 8.180 nan 0.000 0.414 39 S N 1.106 116.390 115.700 -0.694 0.000 2.400 39 S HA -0.145 4.325 4.470 0.000 0.000 0.232 39 S C 0.609 175.055 174.600 -0.257 0.000 1.025 39 S CA 0.941 58.880 58.200 -0.435 0.000 0.993 39 S CB 0.124 63.279 63.200 -0.076 0.000 0.808 39 S HN 0.478 nan 8.310 nan 0.000 0.478 40 K N 0.523 120.841 120.400 -0.137 0.000 2.581 40 K HA 0.596 4.916 4.320 0.000 0.000 0.249 40 K C -1.246 175.348 176.600 -0.010 0.000 0.966 40 K CA -0.427 55.802 56.287 -0.096 0.000 0.811 40 K CB 1.825 34.287 32.500 -0.064 0.000 1.223 40 K HN 0.232 nan 8.250 nan 0.000 0.438 41 A N 4.678 127.451 122.820 -0.078 0.000 2.425 41 A HA 0.404 4.724 4.320 0.000 0.000 0.249 41 A C -2.331 175.175 177.584 -0.130 0.000 1.084 41 A CA -1.103 50.848 52.037 -0.143 0.000 0.781 41 A CB -0.259 18.565 19.000 -0.293 0.000 1.019 41 A HN 0.469 nan 8.150 nan 0.000 0.490 42 P HA 0.082 nan 4.420 nan 0.000 0.264 42 P C 0.816 178.015 177.300 -0.168 0.000 1.193 42 P CA -0.019 63.005 63.100 -0.127 0.000 0.763 42 P CB 0.499 32.121 31.700 -0.129 0.000 0.810 43 R N 4.779 125.212 120.500 -0.112 0.000 2.105 43 R HA -0.208 4.132 4.340 0.000 0.000 0.239 43 R C 1.865 178.103 176.300 -0.103 0.000 1.135 43 R CA 2.046 58.087 56.100 -0.098 0.000 0.967 43 R CB -0.456 29.805 30.300 -0.065 0.000 0.861 43 R HN 0.582 nan 8.270 nan 0.000 0.442 44 N N 0.142 118.775 118.700 -0.112 0.000 2.188 44 N HA -0.190 4.550 4.740 0.000 0.000 0.184 44 N C 1.586 176.990 175.510 -0.177 0.000 1.018 44 N CA 1.085 54.071 53.050 -0.107 0.000 0.858 44 N CB -0.201 38.229 38.487 -0.094 0.000 0.989 44 N HN 0.179 nan 8.380 nan 0.000 0.426 45 L N 1.391 122.427 121.223 -0.312 0.000 2.046 45 L HA -0.053 4.287 4.340 0.000 0.000 0.208 45 L C 2.483 179.100 176.870 -0.422 0.000 1.077 45 L CA 0.969 55.467 54.840 -0.569 0.000 0.747 45 L CB -0.681 40.800 42.059 -0.963 0.000 0.896 45 L HN 0.182 nan 8.230 nan 0.000 0.432 46 I N -0.385 120.061 120.570 -0.207 0.000 2.142 46 I HA -0.270 3.900 4.170 0.000 0.000 0.240 46 I C 2.431 178.614 176.117 0.110 0.000 1.078 46 I CA 1.333 62.637 61.300 0.008 0.000 1.343 46 I CB -1.250 36.747 38.000 -0.005 0.000 1.046 46 I HN 0.395 nan 8.210 nan 0.000 0.405 47 E N 0.364 120.608 120.200 0.074 0.000 2.085 47 E HA -0.257 4.093 4.350 0.000 0.000 0.194 47 E C 2.175 178.898 176.600 0.205 0.000 0.994 47 E CA 1.070 57.609 56.400 0.233 0.000 0.801 47 E CB -0.216 29.609 29.700 0.208 0.000 0.743 47 E HN 0.569 nan 8.360 nan 0.000 0.453 48 Q N -0.066 119.758 119.800 0.040 0.000 2.030 48 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 48 Q C 2.198 178.203 176.000 0.007 0.000 0.986 48 Q CA 1.900 57.693 55.803 -0.017 0.000 0.843 48 Q CB -0.284 28.372 28.738 -0.138 0.000 0.904 48 Q HN 0.402 nan 8.270 nan 0.000 0.420 49 H N -0.714 118.289 119.070 -0.112 0.000 2.319 49 H HA -0.180 4.376 4.556 0.000 0.000 0.297 49 H C 0.533 175.763 175.328 -0.164 0.000 1.097 49 H CA 1.815 57.774 56.048 -0.148 0.000 1.285 49 H CB -0.047 29.641 29.762 -0.124 0.000 1.368 49 H HN 0.269 nan 8.280 nan 0.000 0.495 50 Y N 1.157 121.619 120.300 0.270 0.000 2.676 50 Y HA 0.060 4.610 4.550 0.000 0.000 0.331 50 Y C 1.749 177.926 175.900 0.462 0.000 1.128 50 Y CA -0.224 58.100 58.100 0.372 0.000 1.360 50 Y CB 0.045 38.710 38.460 0.341 0.000 1.176 50 Y HN 0.378 nan 8.280 nan 0.000 0.518 51 K N -0.159 120.435 120.400 0.323 0.000 2.103 51 K HA -0.237 4.083 4.320 0.000 0.000 0.207 51 K C 1.032 177.671 176.600 0.066 0.000 1.048 51 K CA 2.061 58.440 56.287 0.153 0.000 0.930 51 K CB -0.235 32.296 32.500 0.052 0.000 0.716 51 K HN 0.370 nan 8.250 nan 0.000 0.444 52 E N 0.224 120.483 120.200 0.099 0.000 2.409 52 E HA -0.095 4.255 4.350 0.000 0.000 0.198 52 E C 1.050 177.539 176.600 -0.184 0.000 1.024 52 E CA 0.614 56.971 56.400 -0.073 0.000 0.861 52 E CB 0.012 29.630 29.700 -0.136 0.000 0.788 52 E HN 0.544 nan 8.360 nan 0.000 0.521 53 H N -1.173 117.933 119.070 0.060 0.000 2.652 53 H HA 0.123 4.679 4.556 0.000 0.000 0.274 53 H C 1.851 177.001 175.328 -0.295 0.000 1.021 53 H CA 0.600 56.665 56.048 0.029 0.000 1.187 53 H CB 0.653 30.614 29.762 0.331 0.000 1.505 53 H HN 0.128 nan 8.280 nan 0.000 0.530 54 S N 0.599 116.000 115.700 -0.498 0.000 2.500 54 S HA -0.098 4.372 4.470 0.000 0.000 0.239 54 S C 1.291 175.491 174.600 -0.667 0.000 0.989 54 S CA 0.810 58.286 58.200 -1.207 0.000 0.951 54 S CB -0.076 62.562 63.200 -0.937 0.000 0.759 54 S HN 0.435 nan 8.310 nan 0.000 0.523 55 E N 0.373 120.353 120.200 -0.368 0.000 2.476 55 E HA 0.157 4.507 4.350 0.000 0.000 0.196 55 E C -0.141 176.337 176.600 -0.203 0.000 1.029 55 E CA -0.229 56.031 56.400 -0.233 0.000 0.896 55 E CB 0.249 29.851 29.700 -0.162 0.000 1.012 55 E HN 0.484 nan 8.360 nan 0.000 0.475 56 Q N 0.376 120.011 119.800 -0.276 0.000 2.306 56 Q HA 0.082 4.422 4.340 0.000 0.000 0.241 56 Q C 1.236 177.059 176.000 -0.295 0.000 0.948 56 Q CA 0.025 55.597 55.803 -0.384 0.000 0.886 56 Q CB 1.419 29.605 28.738 -0.920 0.000 1.227 56 Q HN 0.123 nan 8.270 nan 0.000 0.457 57 S N 0.530 116.110 115.700 -0.200 0.000 2.447 57 S HA -0.165 4.305 4.470 0.000 0.000 0.233 57 S C 1.397 176.007 174.600 0.016 0.000 1.006 57 S CA 1.239 59.410 58.200 -0.049 0.000 0.957 57 S CB -0.440 62.771 63.200 0.018 0.000 0.773 57 S HN 0.688 nan 8.310 nan 0.000 0.507 58 Y N -0.733 119.620 120.300 0.088 0.000 2.482 58 Y HA 0.448 4.998 4.550 0.000 0.000 0.270 58 Y C 1.617 177.555 175.900 0.064 0.000 1.152 58 Y CA -1.322 56.809 58.100 0.052 0.000 1.292 58 Y CB -0.855 37.615 38.460 0.017 0.000 1.070 58 Y HN 0.206 nan 8.280 nan 0.000 0.528 59 F N 2.040 121.907 119.950 -0.137 0.000 2.171 59 F HA -0.156 4.371 4.527 0.000 0.000 0.300 59 F C 1.785 177.594 175.800 0.014 0.000 1.090 59 F CA 1.834 59.799 58.000 -0.058 0.000 1.293 59 F CB -0.206 38.722 39.000 -0.120 0.000 1.013 59 F HN 0.031 nan 8.300 nan 0.000 0.486 60 N N 0.534 119.235 118.700 0.002 0.000 2.250 60 N HA -0.141 4.599 4.740 0.000 0.000 0.181 60 N C 1.385 176.836 175.510 -0.098 0.000 1.017 60 N CA 1.414 54.408 53.050 -0.093 0.000 0.866 60 N CB -0.488 38.031 38.487 0.053 0.000 0.985 60 N HN 0.371 nan 8.380 nan 0.000 0.429 61 D N 0.508 120.895 120.400 -0.022 0.000 2.144 61 D HA -0.113 4.527 4.640 0.000 0.000 0.200 61 D C 1.550 177.853 176.300 0.006 0.000 0.978 61 D CA 0.564 54.565 54.000 0.001 0.000 0.833 61 D CB -0.338 40.476 40.800 0.024 0.000 0.961 61 D HN 0.365 nan 8.370 nan 0.000 0.470 62 N N 0.386 119.069 118.700 -0.028 0.000 2.120 62 N HA -0.132 4.608 4.740 0.000 0.000 0.188 62 N C 1.823 177.298 175.510 -0.059 0.000 1.024 62 N CA 0.900 53.937 53.050 -0.021 0.000 0.852 62 N CB 0.037 38.438 38.487 -0.143 0.000 1.003 62 N HN 0.099 nan 8.380 nan 0.000 0.424 63 C N 1.100 120.257 119.300 -0.238 0.000 2.398 63 C HA -0.116 4.344 4.460 0.000 0.000 0.276 63 C C 2.262 177.184 174.990 -0.113 0.000 1.222 63 C CA 0.529 59.410 59.018 -0.228 0.000 1.746 63 C CB -1.096 26.410 27.740 -0.391 0.000 2.039 63 C HN 0.521 nan 8.230 nan 0.000 0.470 64 D N -0.202 120.157 120.400 -0.068 0.000 2.104 64 D HA -0.156 4.484 4.640 0.000 0.000 0.194 64 D C 1.761 178.079 176.300 0.029 0.000 0.994 64 D CA 1.326 55.317 54.000 -0.016 0.000 0.830 64 D CB -0.626 40.178 40.800 0.007 0.000 0.959 64 D HN 0.613 nan 8.370 nan 0.000 0.452 65 F N 0.880 120.786 119.950 -0.074 0.000 2.134 65 F HA -0.193 4.334 4.527 0.000 0.000 0.299 65 F C 2.110 177.881 175.800 -0.049 0.000 1.097 65 F CA 1.091 59.058 58.000 -0.055 0.000 1.264 65 F CB -0.056 38.909 39.000 -0.059 0.000 1.001 65 F HN -0.191 nan 8.300 nan 0.000 0.479 66 M N -0.169 119.207 119.600 -0.374 0.000 2.549 66 M HA -0.068 4.412 4.480 0.000 0.000 0.260 66 M C 1.655 177.760 176.300 -0.325 0.000 1.076 66 M CA 0.689 55.714 55.300 -0.459 0.000 1.090 66 M CB -0.762 31.720 32.600 -0.196 0.000 1.418 66 M HN 0.213 nan 8.290 nan 0.000 0.486 67 V N -0.417 119.359 119.914 -0.230 0.000 3.556 67 V HA 0.006 4.126 4.120 0.000 0.000 0.287 67 V C 1.895 177.906 176.094 -0.137 0.000 1.422 67 V CA 0.906 63.108 62.300 -0.164 0.000 1.038 67 V CB 0.251 32.004 31.823 -0.115 0.000 0.850 67 V HN 0.506 nan 8.190 nan 0.000 0.437 68 S N -0.344 115.274 115.700 -0.138 0.000 2.555 68 S HA 0.298 4.768 4.470 0.000 0.000 0.230 68 S C 0.857 175.409 174.600 -0.081 0.000 0.978 68 S CA 0.685 58.841 58.200 -0.073 0.000 0.934 68 S CB 0.230 63.428 63.200 -0.003 0.000 0.766 68 S HN 0.671 nan 8.310 nan 0.000 0.533 69 G N 0.380 109.092 108.800 -0.148 0.000 2.554 69 G HA2 0.576 4.536 3.960 0.000 0.000 0.306 69 G HA3 0.576 4.536 3.960 0.000 0.000 0.306 69 G C -3.545 171.184 174.900 -0.285 0.000 1.320 69 G CA -1.246 43.760 45.100 -0.158 0.000 0.800 69 G HN 0.101 nan 8.290 nan 0.000 0.481 70 P HA 0.605 nan 4.420 nan 0.000 0.275 70 P C -0.545 176.358 177.300 -0.662 0.000 1.266 70 P CA -0.336 62.306 63.100 -0.763 0.000 0.793 70 P CB 0.973 31.923 31.700 -1.250 0.000 1.074 71 I N -0.248 120.000 120.570 -0.537 0.000 2.827 71 I HA 0.364 4.534 4.170 0.000 0.000 0.298 71 I C -0.748 175.381 176.117 0.019 0.000 1.235 71 I CA -0.726 60.480 61.300 -0.157 0.000 1.021 71 I CB 2.106 39.944 38.000 -0.270 0.000 1.259 71 I HN 0.120 nan 8.210 nan 0.000 0.427 72 I N 3.910 124.610 120.570 0.216 0.000 2.433 72 I HA 0.318 4.488 4.170 0.000 0.000 0.292 72 I C -0.144 176.009 176.117 0.059 0.000 1.001 72 I CA -0.431 61.018 61.300 0.247 0.000 1.119 72 I CB 2.094 40.307 38.000 0.354 0.000 1.289 72 I HN 0.516 nan 8.210 nan 0.000 0.438 73 S N 7.261 123.022 115.700 0.103 0.000 2.451 73 S HA 0.797 5.267 4.470 0.000 0.000 0.301 73 S C -0.702 174.051 174.600 0.256 0.000 1.116 73 S CA -0.641 57.555 58.200 -0.007 0.000 1.093 73 S CB 1.192 64.278 63.200 -0.190 0.000 1.017 73 S HN 0.469 nan 8.310 nan 0.000 0.482 74 I N 2.225 122.870 120.570 0.124 0.000 2.647 74 I HA 0.442 4.612 4.170 0.000 0.000 0.295 74 I C -1.078 174.950 176.117 -0.149 0.000 1.078 74 I CA -1.316 59.944 61.300 -0.066 0.000 1.048 74 I CB 2.409 40.194 38.000 -0.359 0.000 1.239 74 I HN 0.384 nan 8.210 nan 0.000 0.421 75 V N 5.537 125.244 119.914 -0.346 0.000 2.347 75 V HA 0.363 4.483 4.120 0.000 0.000 0.280 75 V C -0.886 175.040 176.094 -0.280 0.000 1.021 75 V CA -0.504 61.630 62.300 -0.276 0.000 0.847 75 V CB 1.013 32.609 31.823 -0.377 0.000 0.990 75 V HN 0.446 nan 8.190 nan 0.000 0.444 76 Y N 2.702 122.975 120.300 -0.045 0.000 2.387 76 Y HA 0.536 5.086 4.550 0.000 0.000 0.336 76 Y C 0.398 176.310 175.900 0.021 0.000 1.067 76 Y CA -0.405 57.686 58.100 -0.015 0.000 1.114 76 Y CB 1.833 40.250 38.460 -0.072 0.000 1.208 76 Y HN 0.600 nan 8.280 nan 0.000 0.458 77 E N 1.791 122.163 120.200 0.286 0.000 2.187 77 E HA 0.709 5.059 4.350 0.000 0.000 0.268 77 E C -0.704 176.117 176.600 0.369 0.000 0.896 77 E CA -0.587 55.956 56.400 0.238 0.000 0.766 77 E CB 1.635 31.415 29.700 0.132 0.000 1.142 77 E HN 0.883 nan 8.360 nan 0.000 0.408 78 G N 1.456 110.474 108.800 0.363 0.000 2.349 78 G HA2 0.112 4.072 3.960 0.000 0.000 0.294 78 G HA3 0.112 4.072 3.960 0.000 0.000 0.294 78 G C -1.032 174.019 174.900 0.251 0.000 1.380 78 G CA -0.813 44.462 45.100 0.292 0.000 0.811 78 G HN 0.375 nan 8.290 nan 0.000 0.519 79 T N 1.171 115.789 114.554 0.107 0.000 2.831 79 T HA 0.316 4.666 4.350 0.000 0.000 0.291 79 T C 0.696 175.504 174.700 0.181 0.000 0.981 79 T CA 1.894 64.049 62.100 0.091 0.000 1.174 79 T CB 0.469 69.343 68.868 0.010 0.000 0.929 79 T HN 1.105 nan 8.240 nan 0.000 0.532 80 D N 1.765 122.252 120.400 0.146 0.000 2.870 80 D HA -0.257 4.383 4.640 0.000 0.000 0.228 80 D C 1.229 177.626 176.300 0.161 0.000 1.147 80 D CA 0.887 54.965 54.000 0.129 0.000 0.757 80 D CB -1.097 39.763 40.800 0.099 0.000 1.091 80 D HN 0.685 nan 8.370 nan 0.000 0.429 81 A N -0.201 122.736 122.820 0.194 0.000 1.917 81 A HA -0.186 4.134 4.320 0.000 0.000 0.219 81 A C 2.440 179.937 177.584 -0.145 0.000 1.182 81 A CA 1.705 53.739 52.037 -0.004 0.000 0.633 81 A CB -0.505 18.508 19.000 0.022 0.000 0.819 81 A HN 0.561 nan 8.150 nan 0.000 0.448 82 I N -0.619 119.926 120.570 -0.041 0.000 2.113 82 I HA -0.243 3.927 4.170 0.000 0.000 0.238 82 I C 2.944 179.024 176.117 -0.061 0.000 1.070 82 I CA 1.784 63.055 61.300 -0.048 0.000 1.332 82 I CB -0.316 37.681 38.000 -0.004 0.000 1.044 82 I HN 0.489 nan 8.210 nan 0.000 0.402 83 S N 0.646 116.331 115.700 -0.025 0.000 2.371 83 S HA -0.138 4.332 4.470 0.000 0.000 0.224 83 S C 2.134 176.718 174.600 -0.025 0.000 1.029 83 S CA 0.921 59.112 58.200 -0.016 0.000 0.978 83 S CB -0.089 63.116 63.200 0.009 0.000 0.833 83 S HN 0.204 nan 8.310 nan 0.000 0.466 84 K N 1.044 121.441 120.400 -0.007 0.000 2.057 84 K HA 0.041 4.361 4.320 0.000 0.000 0.207 84 K C 2.076 178.622 176.600 -0.090 0.000 1.049 84 K CA 1.381 57.680 56.287 0.021 0.000 0.931 84 K CB -0.663 31.967 32.500 0.216 0.000 0.714 84 K HN 0.514 nan 8.250 nan 0.000 0.440 85 I N 0.580 120.993 120.570 -0.263 0.000 2.439 85 I HA -0.168 4.002 4.170 0.000 0.000 0.251 85 I C 2.623 178.634 176.117 -0.176 0.000 1.139 85 I CA 0.507 61.617 61.300 -0.317 0.000 1.438 85 I CB -0.108 37.592 38.000 -0.500 0.000 1.085 85 I HN 0.079 nan 8.210 nan 0.000 0.427 86 R N 1.199 121.621 120.500 -0.130 0.000 2.081 86 R HA -0.118 4.222 4.340 0.000 0.000 0.235 86 R C 2.327 178.591 176.300 -0.061 0.000 1.131 86 R CA 1.479 57.525 56.100 -0.090 0.000 0.960 86 R CB -0.317 29.944 30.300 -0.064 0.000 0.856 86 R HN 0.343 nan 8.270 nan 0.000 0.436 87 R N -0.079 120.393 120.500 -0.047 0.000 2.096 87 R HA -0.102 4.238 4.340 0.000 0.000 0.235 87 R C 2.214 178.496 176.300 -0.029 0.000 1.127 87 R CA 0.894 56.978 56.100 -0.026 0.000 0.968 87 R CB -0.288 30.007 30.300 -0.008 0.000 0.861 87 R HN 0.048 nan 8.270 nan 0.000 0.440 88 L N 1.379 122.574 121.223 -0.045 0.000 2.017 88 L HA -0.226 4.114 4.340 0.000 0.000 0.208 88 L C 2.543 179.385 176.870 -0.047 0.000 1.073 88 L CA 1.739 56.552 54.840 -0.046 0.000 0.745 88 L CB -1.096 40.918 42.059 -0.074 0.000 0.894 88 L HN 0.267 nan 8.230 nan 0.000 0.432 89 Q N -0.557 119.207 119.800 -0.060 0.000 2.045 89 Q HA -0.107 4.233 4.340 0.000 0.000 0.206 89 Q C 1.248 177.232 176.000 -0.027 0.000 0.991 89 Q CA 1.467 57.242 55.803 -0.045 0.000 0.851 89 Q CB -0.211 28.492 28.738 -0.059 0.000 0.911 89 Q HN 0.542 nan 8.270 nan 0.000 0.418 90 G N 1.022 109.806 108.800 -0.026 0.000 2.601 90 G HA2 -0.366 3.594 3.960 0.000 0.000 0.261 90 G HA3 -0.366 3.594 3.960 0.000 0.000 0.261 90 G C -0.470 174.424 174.900 -0.010 0.000 1.289 90 G CA 0.169 45.260 45.100 -0.015 0.000 0.920 90 G HN 0.859 nan 8.290 nan 0.000 0.571 91 N N -1.495 117.200 118.700 -0.008 0.000 2.405 91 N HA 0.582 5.322 4.740 0.000 0.000 0.285 91 N C 1.215 176.719 175.510 -0.010 0.000 1.262 91 N CA -0.392 52.654 53.050 -0.008 0.000 0.773 91 N CB 0.949 39.432 38.487 -0.006 0.000 1.490 91 N HN 1.386 nan 8.380 nan 0.000 0.486 92 I N -2.217 118.344 120.570 -0.014 0.000 3.010 92 I HA -0.025 4.145 4.170 0.000 0.000 0.271 92 I C 0.518 176.627 176.117 -0.014 0.000 1.293 92 I CA 0.942 62.232 61.300 -0.016 0.000 1.452 92 I CB -0.333 37.653 38.000 -0.024 0.000 1.082 92 I HN 0.407 nan 8.210 nan 0.000 0.484 93 L N 0.915 122.131 121.223 -0.011 0.000 2.202 93 L HA 0.071 4.411 4.340 0.000 0.000 0.205 93 L C 1.460 178.325 176.870 -0.007 0.000 1.083 93 L CA 0.889 55.724 54.840 -0.009 0.000 0.790 93 L CB -0.268 41.787 42.059 -0.007 0.000 0.942 93 L HN 0.399 nan 8.230 nan 0.000 0.452 94 T N -0.821 113.729 114.554 -0.007 0.000 2.794 94 T HA 0.362 4.712 4.350 0.000 0.000 0.304 94 T C -2.459 172.238 174.700 -0.006 0.000 0.973 94 T CA -1.986 60.111 62.100 -0.006 0.000 0.972 94 T CB 0.619 69.485 68.868 -0.004 0.000 0.952 94 T HN -0.194 nan 8.240 nan 0.000 0.509 95 P HA 0.276 nan 4.420 nan 0.000 0.266 95 P C 1.232 178.529 177.300 -0.005 0.000 1.193 95 P CA 1.107 64.204 63.100 -0.006 0.000 0.770 95 P CB 0.224 31.921 31.700 -0.005 0.000 0.836 96 G N 0.561 109.357 108.800 -0.006 0.000 2.213 96 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 96 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 96 G C 0.317 175.213 174.900 -0.006 0.000 0.992 96 G CA 0.251 45.348 45.100 -0.005 0.000 0.632 96 G HN 0.842 nan 8.290 nan 0.000 0.511 97 T N -1.234 113.315 114.554 -0.008 0.000 2.936 97 T HA 0.740 5.090 4.350 0.000 0.000 0.282 97 T C 1.720 176.413 174.700 -0.012 0.000 1.003 97 T CA -0.172 61.921 62.100 -0.011 0.000 1.005 97 T CB 1.710 70.571 68.868 -0.012 0.000 1.097 97 T HN 0.178 nan 8.240 nan 0.000 0.532 98 I N 0.399 120.960 120.570 -0.015 0.000 2.091 98 I HA -0.221 3.949 4.170 0.000 0.000 0.239 98 I C 3.122 179.233 176.117 -0.009 0.000 1.061 98 I CA 1.583 62.874 61.300 -0.014 0.000 1.317 98 I CB -0.351 37.638 38.000 -0.018 0.000 1.031 98 I HN 0.663 nan 8.210 nan 0.000 0.401 99 R N 0.418 120.913 120.500 -0.008 0.000 2.092 99 R HA -0.075 4.265 4.340 0.000 0.000 0.231 99 R C 2.408 178.703 176.300 -0.009 0.000 1.119 99 R CA 1.246 57.342 56.100 -0.006 0.000 0.970 99 R CB -0.593 29.704 30.300 -0.005 0.000 0.864 99 R HN 0.492 nan 8.270 nan 0.000 0.440 100 G N 1.010 109.805 108.800 -0.009 0.000 2.418 100 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 100 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 100 G C 0.818 175.713 174.900 -0.009 0.000 1.158 100 G CA 0.886 45.981 45.100 -0.009 0.000 0.771 100 G HN 0.213 nan 8.290 nan 0.000 0.545 101 D N -0.003 120.392 120.400 -0.008 0.000 2.183 101 D HA 0.060 4.700 4.640 0.000 0.000 0.205 101 D C 2.419 178.715 176.300 -0.008 0.000 0.962 101 D CA 0.568 54.563 54.000 -0.008 0.000 0.849 101 D CB 0.112 40.907 40.800 -0.008 0.000 0.978 101 D HN 0.362 nan 8.370 nan 0.000 0.488 102 L N -0.794 120.425 121.223 -0.008 0.000 2.749 102 L HA 0.427 4.767 4.340 0.000 0.000 0.242 102 L C 0.721 177.588 176.870 -0.006 0.000 1.103 102 L CA -0.184 54.652 54.840 -0.006 0.000 0.906 102 L CB 0.483 42.538 42.059 -0.006 0.000 1.228 102 L HN -0.163 nan 8.230 nan 0.000 0.517 103 A N 0.348 123.163 122.820 -0.008 0.000 2.356 103 A HA 0.669 4.989 4.320 0.000 0.000 0.323 103 A C -0.505 177.067 177.584 -0.021 0.000 1.119 103 A CA -0.267 51.762 52.037 -0.013 0.000 0.790 103 A CB 1.214 20.208 19.000 -0.010 0.000 1.273 103 A HN 0.110 nan 8.150 nan 0.000 0.452 104 N N 0.229 118.911 118.700 -0.030 0.000 2.604 104 N HA 0.261 5.001 4.740 0.000 0.000 0.284 104 N C -1.712 173.767 175.510 -0.051 0.000 1.716 104 N CA -0.044 52.986 53.050 -0.035 0.000 0.859 104 N CB 0.510 38.981 38.487 -0.027 0.000 1.403 104 N HN 0.717 nan 8.380 nan 0.000 0.501 105 D N -0.741 119.619 120.400 -0.067 0.000 2.661 105 D HA 0.276 4.916 4.640 0.000 0.000 0.228 105 D C 0.255 176.489 176.300 -0.109 0.000 1.210 105 D CA -0.617 53.326 54.000 -0.096 0.000 0.826 105 D CB 1.516 42.237 40.800 -0.132 0.000 1.542 105 D HN 0.056 nan 8.370 nan 0.000 0.447 106 I N 1.885 122.380 120.570 -0.124 0.000 2.761 106 I HA 0.104 4.274 4.170 0.000 0.000 0.261 106 I C 1.754 177.754 176.117 -0.196 0.000 1.198 106 I CA 0.734 61.949 61.300 -0.142 0.000 1.482 106 I CB 0.114 38.035 38.000 -0.132 0.000 1.100 106 I HN 0.367 nan 8.210 nan 0.000 0.445 107 R N 0.737 121.098 120.500 -0.232 0.000 2.098 107 R HA 0.131 4.471 4.340 0.000 0.000 0.203 107 R C 0.386 176.452 176.300 -0.389 0.000 1.166 107 R CA 0.074 55.987 56.100 -0.313 0.000 1.090 107 R CB 0.083 30.163 30.300 -0.365 0.000 0.992 107 R HN 0.202 nan 8.270 nan 0.000 0.477 108 E N 2.340 122.259 120.200 -0.468 0.000 1.802 108 E HA 0.019 4.369 4.350 0.000 0.000 0.265 108 E C -0.841 175.688 176.600 -0.119 0.000 1.168 108 E CA -0.164 55.966 56.400 -0.450 0.000 1.033 108 E CB 0.366 29.784 29.700 -0.470 0.000 1.095 108 E HN 0.426 nan 8.360 nan 0.000 0.436 109 N N 3.470 122.166 118.700 -0.008 0.000 2.291 109 N HA 0.115 4.855 4.740 0.000 0.000 0.244 109 N C 0.623 176.179 175.510 0.077 0.000 1.216 109 N CA -0.339 52.726 53.050 0.024 0.000 0.879 109 N CB 0.161 38.648 38.487 0.001 0.000 1.167 109 N HN 0.439 nan 8.380 nan 0.000 0.515 110 L N -1.841 119.460 121.223 0.131 0.000 3.271 110 L HA -0.271 4.069 4.340 0.000 0.000 0.385 110 L C -0.002 176.927 176.870 0.099 0.000 0.696 110 L CA 1.696 56.601 54.840 0.108 0.000 3.118 110 L CB -0.987 41.102 42.059 0.051 0.000 0.639 110 L HN 0.452 nan 8.230 nan 0.000 0.752 111 I N -1.208 119.421 120.570 0.099 0.000 2.752 111 I HA 0.447 4.617 4.170 0.000 0.000 0.295 111 I C -0.704 175.496 176.117 0.138 0.000 1.219 111 I CA -0.654 60.700 61.300 0.090 0.000 1.030 111 I CB 2.010 40.035 38.000 0.042 0.000 1.259 111 I HN 0.184 nan 8.210 nan 0.000 0.423 112 H N 6.400 125.502 119.070 0.054 0.000 2.469 112 H HA 0.864 5.420 4.556 0.000 0.000 0.342 112 H C -1.425 173.938 175.328 0.059 0.000 1.115 112 H CA -0.306 55.793 56.048 0.086 0.000 1.204 112 H CB 1.847 31.683 29.762 0.123 0.000 1.492 112 H HN 0.727 nan 8.280 nan 0.000 0.499 113 A N 3.459 125.880 122.820 -0.666 0.000 2.422 113 A HA 0.461 4.781 4.320 0.000 0.000 0.302 113 A C -0.548 176.690 177.584 -0.577 0.000 1.041 113 A CA -0.804 50.957 52.037 -0.460 0.000 0.708 113 A CB 1.236 20.113 19.000 -0.206 0.000 1.257 113 A HN 0.786 nan 8.150 nan 0.000 0.414 114 S N 1.246 116.823 115.700 -0.205 0.000 2.573 114 S HA 0.083 4.553 4.470 0.000 0.000 0.297 114 S C 0.719 175.293 174.600 -0.043 0.000 1.280 114 S CA 0.887 59.079 58.200 -0.014 0.000 1.061 114 S CB 0.414 63.664 63.200 0.082 0.000 0.812 114 S HN 0.826 nan 8.310 nan 0.000 0.500 115 D N -0.277 120.127 120.400 0.007 0.000 2.379 115 D HA 0.096 4.736 4.640 0.000 0.000 0.208 115 D C 0.462 176.774 176.300 0.020 0.000 1.065 115 D CA -0.004 54.001 54.000 0.009 0.000 0.848 115 D CB 0.060 40.877 40.800 0.029 0.000 0.949 115 D HN 0.428 nan 8.370 nan 0.000 0.509 116 S N -1.449 114.268 115.700 0.029 0.000 2.625 116 S HA 0.300 4.770 4.470 0.000 0.000 0.271 116 S C 0.641 175.260 174.600 0.032 0.000 1.161 116 S CA -0.847 57.370 58.200 0.027 0.000 0.820 116 S CB 1.773 64.990 63.200 0.028 0.000 1.137 116 S HN -0.110 nan 8.310 nan 0.000 0.470 117 E N 0.773 120.990 120.200 0.029 0.000 2.070 117 E HA -0.217 4.133 4.350 0.000 0.000 0.197 117 E C 0.748 177.369 176.600 0.035 0.000 1.004 117 E CA 1.827 58.246 56.400 0.032 0.000 0.805 117 E CB -0.283 29.434 29.700 0.028 0.000 0.744 117 E HN 0.625 nan 8.360 nan 0.000 0.451 118 D N 0.281 120.700 120.400 0.031 0.000 2.144 118 D HA -0.101 4.539 4.640 0.000 0.000 0.200 118 D C 2.261 178.583 176.300 0.036 0.000 0.978 118 D CA 1.557 55.575 54.000 0.030 0.000 0.833 118 D CB -0.176 40.637 40.800 0.022 0.000 0.961 118 D HN 0.160 nan 8.370 nan 0.000 0.470 119 S N 0.475 116.200 115.700 0.042 0.000 2.436 119 S HA 0.062 4.532 4.470 0.000 0.000 0.228 119 S C 2.156 176.802 174.600 0.076 0.000 1.014 119 S CA 0.840 59.071 58.200 0.051 0.000 0.950 119 S CB -0.013 63.222 63.200 0.058 0.000 0.784 119 S HN 0.194 nan 8.310 nan 0.000 0.504 120 A N 1.726 124.592 122.820 0.077 0.000 1.877 120 A HA 0.057 4.377 4.320 0.000 0.000 0.216 120 A C 2.402 180.045 177.584 0.099 0.000 1.186 120 A CA 1.719 53.812 52.037 0.094 0.000 0.620 120 A CB -1.174 17.867 19.000 0.069 0.000 0.822 120 A HN 0.438 nan 8.150 nan 0.000 0.443 121 V N 0.414 120.372 119.914 0.074 0.000 2.307 121 V HA -0.229 3.891 4.120 0.000 0.000 0.245 121 V C 2.405 178.546 176.094 0.078 0.000 1.045 121 V CA 2.463 64.805 62.300 0.071 0.000 1.024 121 V CB -0.720 31.133 31.823 0.050 0.000 0.651 121 V HN 0.665 nan 8.190 nan 0.000 0.449 122 D N 0.017 120.455 120.400 0.064 0.000 2.097 122 D HA -0.175 4.465 4.640 0.000 0.000 0.195 122 D C 2.193 178.540 176.300 0.079 0.000 0.989 122 D CA 1.578 55.608 54.000 0.050 0.000 0.827 122 D CB -0.064 40.749 40.800 0.022 0.000 0.966 122 D HN 0.540 nan 8.370 nan 0.000 0.456 123 E N -0.333 119.940 120.200 0.121 0.000 2.077 123 E HA -0.120 4.230 4.350 0.000 0.000 0.193 123 E C 2.394 179.220 176.600 0.377 0.000 0.989 123 E CA 0.608 57.155 56.400 0.245 0.000 0.800 123 E CB -0.029 29.833 29.700 0.270 0.000 0.746 123 E HN 0.396 nan 8.360 nan 0.000 0.452 124 I N 1.225 121.971 120.570 0.294 0.000 2.208 124 I HA -0.297 3.873 4.170 0.000 0.000 0.245 124 I C 2.664 178.976 176.117 0.326 0.000 1.097 124 I CA 1.381 62.885 61.300 0.340 0.000 1.363 124 I CB -0.381 37.742 38.000 0.205 0.000 1.051 124 I HN 0.149 nan 8.210 nan 0.000 0.413 125 S N 1.091 116.906 115.700 0.192 0.000 2.383 125 S HA -0.113 4.357 4.470 0.000 0.000 0.227 125 S C 2.000 176.638 174.600 0.064 0.000 1.026 125 S CA 0.797 59.074 58.200 0.128 0.000 0.981 125 S CB -0.770 62.473 63.200 0.072 0.000 0.818 125 S HN 0.412 nan 8.310 nan 0.000 0.472 126 I N -0.408 120.165 120.570 0.005 0.000 2.163 126 I HA -0.156 4.014 4.170 0.000 0.000 0.243 126 I C 2.318 178.203 176.117 -0.387 0.000 1.085 126 I CA 1.676 62.834 61.300 -0.236 0.000 1.347 126 I CB -0.402 37.388 38.000 -0.351 0.000 1.044 126 I HN 0.376 nan 8.210 nan 0.000 0.408 127 W N -0.553 120.753 121.300 0.010 0.000 2.640 127 W HA 0.081 4.741 4.660 0.000 0.000 0.268 127 W C 0.625 176.935 176.519 -0.348 0.000 1.263 127 W CA -0.066 57.191 57.345 -0.147 0.000 1.344 127 W CB 0.083 29.482 29.460 -0.101 0.000 1.093 127 W HN -0.129 nan 8.180 nan 0.000 0.603 128 F N 1.011 121.125 119.950 0.273 0.000 2.584 128 F HA 0.294 4.821 4.527 0.000 0.000 0.328 128 F C -1.607 174.262 175.800 0.114 0.000 1.407 128 F CA -2.130 55.986 58.000 0.195 0.000 1.145 128 F CB 0.591 39.695 39.000 0.174 0.000 1.440 128 F HN -0.272 nan 8.300 nan 0.000 0.580 129 P HA -0.197 nan 4.420 nan 0.000 0.221 129 P C 1.020 178.383 177.300 0.105 0.000 1.150 129 P CA 1.198 64.359 63.100 0.101 0.000 0.800 129 P CB 0.149 31.873 31.700 0.040 0.000 0.787 130 E N 0.765 121.040 120.200 0.126 0.000 2.453 130 E HA -0.043 4.307 4.350 0.000 0.000 0.207 130 E C -0.217 176.449 176.600 0.111 0.000 1.212 130 E CA 0.488 56.952 56.400 0.107 0.000 0.959 130 E CB -1.544 28.222 29.700 0.110 0.000 0.957 130 E HN 0.088 nan 8.360 nan 0.000 0.540 131 T N 0.000 114.625 114.554 0.118 0.000 3.816 131 T HA 0.000 4.350 4.350 0.000 0.000 0.228 131 T CA 0.000 62.161 62.100 0.102 0.000 1.349 131 T CB 0.000 68.907 68.868 0.065 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658