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 3eic_1_E 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 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.932 174.900 0.053 0.000 0.946 0 G CA 0.000 45.123 45.100 0.038 0.000 0.502 1 L N 0.971 122.225 121.223 0.050 0.000 2.410 1 L HA 0.583 4.922 4.340 -0.003 0.000 0.273 1 L C 0.093 177.003 176.870 0.066 0.000 1.144 1 L CA 0.290 55.169 54.840 0.065 0.000 0.863 1 L CB 0.690 42.780 42.059 0.051 0.000 1.140 1 L HN 0.301 nan 8.230 nan 0.000 0.463 2 Q N 4.906 124.758 119.800 0.086 0.000 2.456 2 Q HA 0.581 4.920 4.340 -0.003 0.000 0.283 2 Q C -1.314 174.733 176.000 0.078 0.000 1.084 2 Q CA -1.091 54.754 55.803 0.070 0.000 0.801 2 Q CB 2.479 31.253 28.738 0.060 0.000 1.434 2 Q HN 0.570 nan 8.270 nan 0.000 0.419 3 R N 0.378 120.913 120.500 0.059 0.000 2.664 3 R HA 0.688 5.026 4.340 -0.003 0.000 0.286 3 R C -0.635 175.696 176.300 0.052 0.000 0.967 3 R CA -0.627 55.508 56.100 0.058 0.000 0.933 3 R CB 2.124 32.447 30.300 0.038 0.000 1.146 3 R HN 0.576 nan 8.270 nan 0.000 0.468 4 T N 0.937 115.528 114.554 0.061 0.000 2.883 4 T HA 0.467 4.816 4.350 -0.003 0.000 0.301 4 T C -1.593 173.173 174.700 0.110 0.000 1.158 4 T CA -0.684 61.455 62.100 0.066 0.000 1.007 4 T CB 1.608 70.479 68.868 0.006 0.000 1.186 4 T HN 0.396 nan 8.240 nan 0.000 0.499 5 L N 3.998 125.310 121.223 0.149 0.000 2.295 5 L HA 0.844 5.183 4.340 -0.003 0.000 0.285 5 L C -1.171 175.829 176.870 0.216 0.000 1.035 5 L CA -0.341 54.618 54.840 0.198 0.000 0.806 5 L CB 1.304 43.536 42.059 0.288 0.000 1.214 5 L HN 0.462 nan 8.230 nan 0.000 0.426 6 V N 6.250 126.273 119.914 0.182 0.000 2.540 6 V HA 0.475 4.593 4.120 -0.003 0.000 0.302 6 V C -0.285 175.845 176.094 0.060 0.000 1.035 6 V CA -0.560 61.846 62.300 0.178 0.000 0.873 6 V CB 1.899 33.891 31.823 0.282 0.000 0.992 6 V HN 0.602 nan 8.190 nan 0.000 0.428 7 L N 5.587 126.838 121.223 0.045 0.000 2.322 7 L HA 0.605 4.943 4.340 -0.003 0.000 0.281 7 L C -0.560 176.315 176.870 0.008 0.000 1.014 7 L CA -0.481 54.280 54.840 -0.131 0.000 0.815 7 L CB 1.946 43.786 42.059 -0.366 0.000 1.247 7 L HN 0.457 nan 8.230 nan 0.000 0.421 8 I N 3.553 124.136 120.570 0.023 0.000 2.304 8 I HA 0.229 4.397 4.170 -0.003 0.000 0.291 8 I C 0.137 176.337 176.117 0.137 0.000 1.018 8 I CA -0.427 60.926 61.300 0.088 0.000 1.260 8 I CB 0.986 39.040 38.000 0.091 0.000 1.390 8 I HN 0.565 nan 8.210 nan 0.000 0.475 9 K N 7.249 127.728 120.400 0.131 0.000 2.090 9 K HA 0.295 4.613 4.320 -0.003 0.000 0.250 9 K C -1.732 174.981 176.600 0.189 0.000 1.004 9 K CA -1.427 54.919 56.287 0.098 0.000 0.919 9 K CB 0.560 33.170 32.500 0.183 0.000 1.045 9 K HN 0.201 nan 8.250 nan 0.000 0.471 10 P HA -0.202 nan 4.420 nan 0.000 0.219 10 P C 0.394 177.858 177.300 0.274 0.000 1.146 10 P CA 1.251 64.402 63.100 0.085 0.000 0.808 10 P CB 0.072 31.635 31.700 -0.229 0.000 0.779 11 D N -0.384 120.236 120.400 0.366 0.000 2.264 11 D HA -0.101 4.537 4.640 -0.003 0.000 0.208 11 D C 1.661 178.079 176.300 0.198 0.000 0.966 11 D CA 1.159 55.352 54.000 0.320 0.000 0.864 11 D CB -0.861 40.129 40.800 0.317 0.000 0.933 11 D HN 0.125 nan 8.370 nan 0.000 0.499 12 A N 0.023 122.946 122.820 0.171 0.000 1.929 12 A HA 0.037 4.355 4.320 -0.003 0.000 0.216 12 A C 1.955 179.496 177.584 -0.071 0.000 1.176 12 A CA 0.519 52.562 52.037 0.011 0.000 0.628 12 A CB -0.857 18.094 19.000 -0.081 0.000 0.816 12 A HN 0.164 nan 8.150 nan 0.000 0.444 13 F N -0.078 119.917 119.950 0.076 0.000 2.113 13 F HA -0.084 4.445 4.527 0.002 0.000 0.297 13 F C 2.376 178.217 175.800 0.068 0.000 1.103 13 F CA 1.561 59.608 58.000 0.078 0.000 1.248 13 F CB -0.438 38.616 39.000 0.090 0.000 0.999 13 F HN 0.234 nan 8.300 nan 0.000 0.475 14 E N 0.863 121.217 120.200 0.256 0.000 2.097 14 E HA -0.203 4.146 4.350 -0.003 0.000 0.196 14 E C 1.806 178.470 176.600 0.106 0.000 1.000 14 E CA 1.582 58.079 56.400 0.162 0.000 0.804 14 E CB -0.139 29.652 29.700 0.152 0.000 0.740 14 E HN 0.271 nan 8.360 nan 0.000 0.454 15 R N -0.795 119.756 120.500 0.085 0.000 2.334 15 R HA 0.251 4.589 4.340 -0.003 0.000 0.216 15 R C 0.036 176.349 176.300 0.023 0.000 0.905 15 R CA 0.625 56.754 56.100 0.047 0.000 1.064 15 R CB 0.353 30.676 30.300 0.040 0.000 1.046 15 R HN -0.056 nan 8.270 nan 0.000 0.508 16 S N 0.612 116.322 115.700 0.017 0.000 3.682 16 S HA -0.123 4.345 4.470 -0.003 0.000 0.354 16 S C 0.413 174.986 174.600 -0.045 0.000 1.034 16 S CA 0.410 58.602 58.200 -0.013 0.000 1.084 16 S CB -1.263 61.942 63.200 0.008 0.000 0.903 16 S HN 0.393 nan 8.310 nan 0.000 0.470 17 L N -0.380 120.800 121.223 -0.072 0.000 2.769 17 L HA 0.162 4.500 4.340 -0.003 0.000 0.240 17 L C 1.885 178.686 176.870 -0.116 0.000 1.163 17 L CA -0.074 54.724 54.840 -0.070 0.000 0.962 17 L CB 0.144 42.180 42.059 -0.039 0.000 1.258 17 L HN 0.304 nan 8.230 nan 0.000 0.513 18 V N 0.712 120.500 119.914 -0.209 0.000 2.255 18 V HA -0.336 3.782 4.120 -0.003 0.000 0.247 18 V C 2.697 178.718 176.094 -0.122 0.000 1.051 18 V CA 2.314 64.452 62.300 -0.271 0.000 1.018 18 V CB -0.655 30.873 31.823 -0.492 0.000 0.641 18 V HN 0.573 nan 8.190 nan 0.000 0.445 19 A N -0.280 122.490 122.820 -0.084 0.000 1.968 19 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 19 A C 2.164 179.736 177.584 -0.020 0.000 1.169 19 A CA 1.611 53.627 52.037 -0.035 0.000 0.638 19 A CB -0.449 18.536 19.000 -0.026 0.000 0.812 19 A HN 0.574 nan 8.150 nan 0.000 0.446 20 E N 0.698 120.880 120.200 -0.030 0.000 2.058 20 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 20 E C 1.617 178.209 176.600 -0.014 0.000 0.997 20 E CA 1.849 58.237 56.400 -0.019 0.000 0.801 20 E CB -0.436 29.251 29.700 -0.022 0.000 0.746 20 E HN 0.631 nan 8.360 nan 0.000 0.450 21 I N -0.251 120.307 120.570 -0.020 0.000 2.202 21 I HA -0.245 3.924 4.170 -0.003 0.000 0.242 21 I C 2.569 178.692 176.117 0.011 0.000 1.091 21 I CA 1.239 62.534 61.300 -0.009 0.000 1.368 21 I CB -0.249 37.743 38.000 -0.012 0.000 1.058 21 I HN 0.189 nan 8.210 nan 0.000 0.410 22 M N 0.187 119.806 119.600 0.031 0.000 2.229 22 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 22 M C 2.318 178.656 176.300 0.062 0.000 1.063 22 M CA 1.797 57.149 55.300 0.087 0.000 1.114 22 M CB -0.716 31.947 32.600 0.106 0.000 1.387 22 M HN 0.375 nan 8.290 nan 0.000 0.420 23 G N 0.245 109.064 108.800 0.031 0.000 2.422 23 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.218 23 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.218 23 G C 1.612 176.519 174.900 0.012 0.000 1.146 23 G CA 0.533 45.647 45.100 0.022 0.000 0.769 23 G HN 0.383 nan 8.290 nan 0.000 0.547 24 R N -0.256 120.245 120.500 0.001 0.000 2.120 24 R HA 0.076 4.415 4.340 -0.003 0.000 0.234 24 R C 2.466 178.761 176.300 -0.008 0.000 1.123 24 R CA 0.964 57.061 56.100 -0.005 0.000 0.975 24 R CB -0.274 30.019 30.300 -0.011 0.000 0.866 24 R HN 0.403 nan 8.270 nan 0.000 0.446 25 I N 0.075 120.621 120.570 -0.039 0.000 2.277 25 I HA -0.184 3.985 4.170 -0.003 0.000 0.243 25 I C 2.499 178.620 176.117 0.005 0.000 1.094 25 I CA 0.959 62.203 61.300 -0.094 0.000 1.393 25 I CB -0.257 37.505 38.000 -0.397 0.000 1.078 25 I HN 0.208 nan 8.210 nan 0.000 0.417 26 E N 1.740 121.953 120.200 0.023 0.000 2.070 26 E HA -0.278 4.070 4.350 -0.003 0.000 0.197 26 E C 2.029 178.641 176.600 0.020 0.000 1.004 26 E CA 1.498 57.932 56.400 0.057 0.000 0.805 26 E CB 0.075 29.816 29.700 0.069 0.000 0.744 26 E HN 0.335 nan 8.360 nan 0.000 0.451 27 K N -0.022 120.384 120.400 0.010 0.000 2.362 27 K HA -0.138 4.180 4.320 -0.003 0.000 0.200 27 K C 1.787 178.371 176.600 -0.027 0.000 1.046 27 K CA 0.872 57.154 56.287 -0.007 0.000 0.952 27 K CB 0.053 32.551 32.500 -0.003 0.000 0.753 27 K HN -0.103 nan 8.250 nan 0.000 0.466 28 K N 0.847 121.237 120.400 -0.016 0.000 2.404 28 K HA 0.034 4.352 4.320 -0.003 0.000 0.194 28 K C 0.041 176.481 176.600 -0.266 0.000 1.023 28 K CA 0.289 56.545 56.287 -0.052 0.000 1.094 28 K CB -0.132 32.433 32.500 0.108 0.000 0.841 28 K HN 0.119 nan 8.250 nan 0.000 0.523 29 N N -0.613 117.962 118.700 -0.208 0.000 2.882 29 N HA -0.177 4.562 4.740 -0.003 0.000 0.249 29 N C -1.186 174.088 175.510 -0.394 0.000 1.079 29 N CA -0.008 52.879 53.050 -0.272 0.000 0.800 29 N CB -1.040 37.277 38.487 -0.283 0.000 1.124 29 N HN 0.080 nan 8.380 nan 0.000 0.557 30 F N 1.462 121.386 119.950 -0.044 0.000 2.375 30 F HA 0.387 4.911 4.527 -0.005 0.000 0.333 30 F C 1.032 176.887 175.800 0.092 0.000 1.104 30 F CA 0.006 57.996 58.000 -0.017 0.000 1.149 30 F CB 0.740 39.655 39.000 -0.142 0.000 1.190 30 F HN -0.254 nan 8.300 nan 0.000 0.533 31 K N 3.482 124.088 120.400 0.344 0.000 2.207 31 K HA 0.478 4.796 4.320 -0.003 0.000 0.255 31 K C -0.604 176.179 176.600 0.306 0.000 0.941 31 K CA -0.603 55.841 56.287 0.261 0.000 0.825 31 K CB 2.248 34.827 32.500 0.132 0.000 1.119 31 K HN 0.541 nan 8.250 nan 0.000 0.430 32 I N 2.152 122.822 120.570 0.166 0.000 2.533 32 I HA -0.064 4.105 4.170 -0.003 0.000 0.284 32 I C 1.341 177.418 176.117 -0.066 0.000 1.109 32 I CA -0.081 61.174 61.300 -0.075 0.000 1.412 32 I CB 0.643 38.581 38.000 -0.102 0.000 1.396 32 I HN 0.295 nan 8.210 nan 0.000 0.543 33 V N 4.216 124.048 119.914 -0.136 0.000 3.048 33 V HA 0.080 4.198 4.120 -0.003 0.000 0.241 33 V C 0.563 176.546 176.094 -0.185 0.000 1.129 33 V CA 0.938 63.166 62.300 -0.120 0.000 1.128 33 V CB 0.547 32.306 31.823 -0.107 0.000 0.849 33 V HN 0.907 nan 8.190 nan 0.000 0.475 34 S N -0.814 114.700 115.700 -0.310 0.000 2.588 34 S HA 0.772 5.240 4.470 -0.003 0.000 0.269 34 S C -1.025 173.425 174.600 -0.250 0.000 1.157 34 S CA -0.628 57.384 58.200 -0.313 0.000 0.824 34 S CB 2.673 65.574 63.200 -0.498 0.000 1.126 34 S HN 0.124 nan 8.310 nan 0.000 0.464 35 M N 1.021 120.664 119.600 0.072 0.000 2.365 35 M HA 0.504 4.982 4.480 -0.003 0.000 0.288 35 M C -2.427 174.050 176.300 0.293 0.000 1.152 35 M CA -0.250 55.180 55.300 0.218 0.000 0.948 35 M CB 1.984 34.616 32.600 0.053 0.000 1.729 35 M HN 0.884 nan 8.290 nan 0.000 0.487 36 K N 3.011 123.567 120.400 0.260 0.000 2.378 36 K HA 0.533 4.851 4.320 -0.003 0.000 0.252 36 K C -1.753 174.797 176.600 -0.083 0.000 0.931 36 K CA -0.561 55.687 56.287 -0.065 0.000 0.794 36 K CB 2.737 35.005 32.500 -0.386 0.000 1.181 36 K HN 0.537 nan 8.250 nan 0.000 0.425 37 F N 2.510 122.280 119.950 -0.301 0.000 2.415 37 F HA 0.449 4.974 4.527 -0.003 0.000 0.348 37 F C -1.409 174.160 175.800 -0.385 0.000 1.119 37 F CA -0.581 57.301 58.000 -0.198 0.000 1.069 37 F CB 0.646 39.593 39.000 -0.088 0.000 1.124 37 F HN 0.465 nan 8.300 nan 0.000 0.472 38 W N 5.703 126.451 121.300 -0.919 0.000 2.336 38 W HA 0.324 4.981 4.660 -0.004 0.000 0.315 38 W C 1.125 176.996 176.519 -1.079 0.000 1.016 38 W CA -0.566 56.340 57.345 -0.731 0.000 1.318 38 W CB 1.489 30.722 29.460 -0.378 0.000 1.247 38 W HN 0.656 nan 8.180 nan 0.000 0.414 39 S N 1.371 116.671 115.700 -0.667 0.000 2.383 39 S HA -0.141 4.327 4.470 -0.003 0.000 0.229 39 S C 0.619 175.067 174.600 -0.253 0.000 1.030 39 S CA 1.026 58.985 58.200 -0.402 0.000 1.002 39 S CB 0.094 63.266 63.200 -0.047 0.000 0.829 39 S HN 0.479 nan 8.310 nan 0.000 0.467 40 K N 0.574 120.892 120.400 -0.136 0.000 2.619 40 K HA 0.564 4.883 4.320 -0.003 0.000 0.251 40 K C -1.325 175.247 176.600 -0.046 0.000 0.987 40 K CA -0.370 55.852 56.287 -0.108 0.000 0.844 40 K CB 1.793 34.247 32.500 -0.076 0.000 1.237 40 K HN 0.278 nan 8.250 nan 0.000 0.447 41 A N 4.839 127.586 122.820 -0.122 0.000 2.477 41 A HA 0.322 4.641 4.320 -0.003 0.000 0.246 41 A C -2.279 175.187 177.584 -0.197 0.000 1.078 41 A CA -0.945 50.956 52.037 -0.227 0.000 0.770 41 A CB -0.347 18.453 19.000 -0.333 0.000 1.011 41 A HN 0.434 nan 8.150 nan 0.000 0.494 42 P HA 0.004 nan 4.420 nan 0.000 0.258 42 P C 0.907 178.076 177.300 -0.219 0.000 1.172 42 P CA 0.181 63.170 63.100 -0.184 0.000 0.762 42 P CB 0.356 31.939 31.700 -0.195 0.000 0.764 43 R N 4.824 125.236 120.500 -0.147 0.000 2.154 43 R HA -0.271 4.067 4.340 -0.003 0.000 0.248 43 R C 1.923 178.144 176.300 -0.130 0.000 1.155 43 R CA 1.819 57.843 56.100 -0.127 0.000 0.979 43 R CB -0.374 29.874 30.300 -0.087 0.000 0.869 43 R HN 0.523 nan 8.270 nan 0.000 0.452 44 N N 0.060 118.675 118.700 -0.142 0.000 2.069 44 N HA -0.190 4.549 4.740 -0.003 0.000 0.191 44 N C 1.529 176.904 175.510 -0.224 0.000 1.031 44 N CA 1.246 54.211 53.050 -0.141 0.000 0.852 44 N CB 0.029 38.435 38.487 -0.133 0.000 1.018 44 N HN 0.133 nan 8.380 nan 0.000 0.423 45 L N 1.743 122.739 121.223 -0.379 0.000 2.012 45 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 45 L C 2.346 178.912 176.870 -0.506 0.000 1.073 45 L CA 1.064 55.500 54.840 -0.674 0.000 0.748 45 L CB -1.009 40.376 42.059 -1.124 0.000 0.891 45 L HN 0.281 nan 8.230 nan 0.000 0.431 46 I N -0.493 119.915 120.570 -0.269 0.000 2.226 46 I HA -0.247 3.921 4.170 -0.003 0.000 0.245 46 I C 2.438 178.600 176.117 0.074 0.000 1.100 46 I CA 1.179 62.461 61.300 -0.031 0.000 1.374 46 I CB -1.141 36.840 38.000 -0.032 0.000 1.057 46 I HN 0.413 nan 8.210 nan 0.000 0.413 47 E N 0.301 120.521 120.200 0.034 0.000 2.072 47 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 47 E C 2.194 178.907 176.600 0.189 0.000 0.985 47 E CA 0.875 57.398 56.400 0.204 0.000 0.801 47 E CB -0.126 29.682 29.700 0.181 0.000 0.750 47 E HN 0.556 nan 8.360 nan 0.000 0.452 48 Q N -0.043 119.766 119.800 0.016 0.000 2.030 48 Q HA -0.247 4.092 4.340 -0.003 0.000 0.204 48 Q C 2.198 178.184 176.000 -0.024 0.000 0.986 48 Q CA 1.802 57.581 55.803 -0.039 0.000 0.843 48 Q CB -0.323 28.319 28.738 -0.159 0.000 0.904 48 Q HN 0.387 nan 8.270 nan 0.000 0.420 49 H N -0.514 118.463 119.070 -0.155 0.000 2.289 49 H HA -0.190 4.364 4.556 -0.003 0.000 0.294 49 H C 0.563 175.785 175.328 -0.177 0.000 1.095 49 H CA 1.884 57.818 56.048 -0.190 0.000 1.256 49 H CB -0.084 29.566 29.762 -0.187 0.000 1.359 49 H HN 0.267 nan 8.280 nan 0.000 0.487 50 Y N 1.012 121.443 120.300 0.219 0.000 2.645 50 Y HA 0.075 4.622 4.550 -0.004 0.000 0.307 50 Y C 1.828 177.982 175.900 0.423 0.000 1.151 50 Y CA -0.247 58.036 58.100 0.306 0.000 1.291 50 Y CB 0.130 38.758 38.460 0.280 0.000 1.135 50 Y HN 0.353 nan 8.280 nan 0.000 0.523 51 K N 0.045 120.633 120.400 0.314 0.000 2.059 51 K HA -0.290 4.028 4.320 -0.003 0.000 0.212 51 K C 1.347 177.988 176.600 0.069 0.000 1.050 51 K CA 2.221 58.590 56.287 0.137 0.000 0.927 51 K CB -0.304 32.220 32.500 0.041 0.000 0.714 51 K HN 0.286 nan 8.250 nan 0.000 0.447 52 E N 0.102 120.375 120.200 0.121 0.000 2.273 52 E HA -0.159 4.189 4.350 -0.003 0.000 0.198 52 E C 1.253 177.780 176.600 -0.122 0.000 1.002 52 E CA 1.130 57.520 56.400 -0.016 0.000 0.828 52 E CB 0.023 29.695 29.700 -0.047 0.000 0.747 52 E HN 0.511 nan 8.360 nan 0.000 0.491 53 H N -1.739 117.374 119.070 0.072 0.000 2.549 53 H HA 0.133 4.687 4.556 -0.002 0.000 0.279 53 H C 1.793 176.962 175.328 -0.266 0.000 1.018 53 H CA 0.651 56.722 56.048 0.038 0.000 1.175 53 H CB 0.623 30.568 29.762 0.305 0.000 1.485 53 H HN 0.158 nan 8.280 nan 0.000 0.543 54 S N 0.775 116.175 115.700 -0.500 0.000 2.440 54 S HA -0.156 4.312 4.470 -0.003 0.000 0.238 54 S C 1.614 175.826 174.600 -0.646 0.000 1.010 54 S CA 1.180 58.657 58.200 -1.204 0.000 0.972 54 S CB 0.032 62.691 63.200 -0.902 0.000 0.774 54 S HN 0.243 nan 8.310 nan 0.000 0.501 55 E N 0.684 120.675 120.200 -0.348 0.000 2.447 55 E HA 0.196 4.544 4.350 -0.003 0.000 0.195 55 E C 0.450 176.940 176.600 -0.182 0.000 1.028 55 E CA 0.129 56.399 56.400 -0.217 0.000 0.876 55 E CB 0.080 29.687 29.700 -0.155 0.000 0.885 55 E HN 0.511 nan 8.360 nan 0.000 0.500 56 Q N -0.198 119.457 119.800 -0.241 0.000 2.354 56 Q HA 0.097 4.436 4.340 -0.003 0.000 0.244 56 Q C 1.279 177.105 176.000 -0.291 0.000 0.969 56 Q CA 0.283 55.892 55.803 -0.323 0.000 0.885 56 Q CB 1.299 29.646 28.738 -0.653 0.000 1.241 56 Q HN 0.179 nan 8.270 nan 0.000 0.461 57 S N 0.514 116.098 115.700 -0.193 0.000 2.447 57 S HA -0.172 4.296 4.470 -0.003 0.000 0.233 57 S C 1.436 176.040 174.600 0.006 0.000 1.006 57 S CA 1.295 59.467 58.200 -0.047 0.000 0.957 57 S CB -0.442 62.777 63.200 0.031 0.000 0.773 57 S HN 0.684 nan 8.310 nan 0.000 0.507 58 Y N -1.022 119.335 120.300 0.094 0.000 2.466 58 Y HA 0.447 4.996 4.550 -0.001 0.000 0.272 58 Y C 1.603 177.547 175.900 0.072 0.000 1.169 58 Y CA -1.349 56.785 58.100 0.057 0.000 1.285 58 Y CB -0.888 37.583 38.460 0.018 0.000 1.078 58 Y HN 0.191 nan 8.280 nan 0.000 0.523 59 F N 2.229 122.060 119.950 -0.198 0.000 2.091 59 F HA -0.269 4.256 4.527 -0.002 0.000 0.299 59 F C 1.792 177.600 175.800 0.013 0.000 1.103 59 F CA 2.121 60.069 58.000 -0.086 0.000 1.228 59 F CB -0.181 38.752 39.000 -0.113 0.000 0.984 59 F HN 0.063 nan 8.300 nan 0.000 0.477 60 N N 0.563 119.249 118.700 -0.024 0.000 2.135 60 N HA -0.157 4.582 4.740 -0.003 0.000 0.186 60 N C 1.466 176.921 175.510 -0.090 0.000 1.027 60 N CA 1.530 54.519 53.050 -0.103 0.000 0.849 60 N CB -0.758 37.750 38.487 0.035 0.000 1.002 60 N HN 0.323 nan 8.380 nan 0.000 0.425 61 D N 0.744 121.138 120.400 -0.010 0.000 2.104 61 D HA -0.148 4.490 4.640 -0.003 0.000 0.194 61 D C 1.606 177.924 176.300 0.031 0.000 0.994 61 D CA 0.690 54.701 54.000 0.019 0.000 0.830 61 D CB -0.510 40.316 40.800 0.044 0.000 0.959 61 D HN 0.359 nan 8.370 nan 0.000 0.452 62 N N 0.239 118.947 118.700 0.012 0.000 2.084 62 N HA -0.143 4.595 4.740 -0.003 0.000 0.190 62 N C 1.819 177.311 175.510 -0.030 0.000 1.030 62 N CA 1.118 54.181 53.050 0.022 0.000 0.849 62 N CB -0.082 38.371 38.487 -0.055 0.000 1.012 62 N HN 0.146 nan 8.380 nan 0.000 0.423 63 C N 1.045 120.222 119.300 -0.205 0.000 2.413 63 C HA -0.095 4.363 4.460 -0.003 0.000 0.276 63 C C 2.265 177.185 174.990 -0.117 0.000 1.248 63 C CA 0.463 59.353 59.018 -0.215 0.000 1.742 63 C CB -1.086 26.424 27.740 -0.384 0.000 2.017 63 C HN 0.521 nan 8.230 nan 0.000 0.481 64 D N 0.004 120.361 120.400 -0.072 0.000 2.092 64 D HA -0.158 4.481 4.640 -0.003 0.000 0.193 64 D C 1.760 178.070 176.300 0.016 0.000 0.994 64 D CA 1.304 55.290 54.000 -0.024 0.000 0.828 64 D CB -0.721 40.082 40.800 0.006 0.000 0.963 64 D HN 0.586 nan 8.370 nan 0.000 0.450 65 F N 1.044 120.956 119.950 -0.063 0.000 2.065 65 F HA -0.253 4.272 4.527 -0.004 0.000 0.298 65 F C 2.145 177.922 175.800 -0.038 0.000 1.112 65 F CA 1.350 59.324 58.000 -0.045 0.000 1.212 65 F CB -0.093 38.879 39.000 -0.047 0.000 0.975 65 F HN -0.176 nan 8.300 nan 0.000 0.476 66 M N -0.138 119.193 119.600 -0.447 0.000 2.539 66 M HA -0.071 4.407 4.480 -0.003 0.000 0.261 66 M C 1.711 177.801 176.300 -0.349 0.000 1.069 66 M CA 0.672 55.664 55.300 -0.513 0.000 1.081 66 M CB -0.816 31.670 32.600 -0.191 0.000 1.412 66 M HN 0.251 nan 8.290 nan 0.000 0.482 67 V N -0.232 119.532 119.914 -0.250 0.000 3.528 67 V HA 0.025 4.144 4.120 -0.003 0.000 0.294 67 V C 1.757 177.759 176.094 -0.153 0.000 1.404 67 V CA 0.843 63.034 62.300 -0.182 0.000 1.065 67 V CB 0.086 31.831 31.823 -0.130 0.000 0.904 67 V HN 0.517 nan 8.190 nan 0.000 0.435 68 S N -0.478 115.125 115.700 -0.161 0.000 2.607 68 S HA 0.396 4.864 4.470 -0.003 0.000 0.224 68 S C 0.810 175.359 174.600 -0.084 0.000 0.969 68 S CA 0.527 58.678 58.200 -0.081 0.000 0.927 68 S CB 0.215 63.416 63.200 0.002 0.000 0.772 68 S HN 0.779 nan 8.310 nan 0.000 0.533 69 G N 0.378 109.086 108.800 -0.152 0.000 2.488 69 G HA2 0.528 4.487 3.960 -0.003 0.000 0.301 69 G HA3 0.528 4.487 3.960 -0.003 0.000 0.301 69 G C -3.612 171.120 174.900 -0.280 0.000 1.339 69 G CA -1.168 43.839 45.100 -0.154 0.000 0.803 69 G HN 0.065 nan 8.290 nan 0.000 0.482 70 P HA 0.475 nan 4.420 nan 0.000 0.272 70 P C -0.232 176.661 177.300 -0.678 0.000 1.230 70 P CA -0.188 62.453 63.100 -0.765 0.000 0.788 70 P CB 0.813 31.774 31.700 -1.232 0.000 0.949 71 I N -1.849 118.426 120.570 -0.492 0.000 2.934 71 I HA 0.622 4.791 4.170 -0.003 0.000 0.306 71 I C -1.192 174.939 176.117 0.022 0.000 1.110 71 I CA -1.383 59.834 61.300 -0.137 0.000 1.019 71 I CB 2.245 40.117 38.000 -0.213 0.000 1.227 71 I HN 0.087 nan 8.210 nan 0.000 0.434 72 I N 3.348 124.053 120.570 0.226 0.000 2.404 72 I HA 0.352 4.521 4.170 -0.003 0.000 0.293 72 I C -0.114 176.026 176.117 0.039 0.000 0.992 72 I CA -0.462 60.975 61.300 0.229 0.000 1.149 72 I CB 2.225 40.425 38.000 0.333 0.000 1.315 72 I HN 0.751 nan 8.210 nan 0.000 0.446 73 S N 7.115 122.845 115.700 0.049 0.000 2.442 73 S HA 0.782 5.250 4.470 -0.003 0.000 0.297 73 S C -0.669 174.063 174.600 0.221 0.000 1.131 73 S CA -0.651 57.505 58.200 -0.074 0.000 1.092 73 S CB 1.057 64.086 63.200 -0.285 0.000 0.998 73 S HN 0.439 nan 8.310 nan 0.000 0.478 74 I N 2.455 123.087 120.570 0.102 0.000 2.545 74 I HA 0.391 4.560 4.170 -0.003 0.000 0.292 74 I C -0.938 175.078 176.117 -0.168 0.000 1.040 74 I CA -1.207 60.043 61.300 -0.084 0.000 1.068 74 I CB 2.340 40.105 38.000 -0.392 0.000 1.251 74 I HN 0.385 nan 8.210 nan 0.000 0.424 75 V N 6.316 126.011 119.914 -0.365 0.000 2.364 75 V HA 0.330 4.449 4.120 -0.003 0.000 0.272 75 V C -0.743 175.169 176.094 -0.302 0.000 1.036 75 V CA -0.393 61.724 62.300 -0.305 0.000 0.880 75 V CB 0.668 32.226 31.823 -0.442 0.000 0.991 75 V HN 0.448 nan 8.190 nan 0.000 0.460 76 Y N 3.026 123.299 120.300 -0.044 0.000 2.420 76 Y HA 0.584 5.133 4.550 -0.002 0.000 0.334 76 Y C 0.333 176.240 175.900 0.012 0.000 1.094 76 Y CA -0.518 57.575 58.100 -0.012 0.000 1.126 76 Y CB 1.986 40.416 38.460 -0.050 0.000 1.217 76 Y HN 0.636 nan 8.280 nan 0.000 0.462 77 E N 1.427 121.802 120.200 0.291 0.000 2.288 77 E HA 0.754 5.103 4.350 -0.003 0.000 0.268 77 E C -0.776 176.046 176.600 0.370 0.000 0.885 77 E CA -0.692 55.846 56.400 0.230 0.000 0.767 77 E CB 2.082 31.863 29.700 0.136 0.000 1.220 77 E HN 0.846 nan 8.360 nan 0.000 0.427 78 G N 1.075 110.083 108.800 0.346 0.000 2.320 78 G HA2 0.110 4.069 3.960 -0.003 0.000 0.297 78 G HA3 0.110 4.069 3.960 -0.003 0.000 0.297 78 G C -1.099 173.981 174.900 0.300 0.000 1.344 78 G CA -0.739 44.560 45.100 0.332 0.000 0.851 78 G HN 0.419 nan 8.290 nan 0.000 0.567 79 T N 1.006 115.660 114.554 0.166 0.000 2.829 79 T HA 0.366 4.715 4.350 -0.003 0.000 0.293 79 T C 0.676 175.510 174.700 0.224 0.000 0.970 79 T CA 1.793 63.971 62.100 0.130 0.000 1.168 79 T CB 0.683 69.572 68.868 0.036 0.000 0.911 79 T HN 1.166 nan 8.240 nan 0.000 0.535 80 D N 1.732 122.224 120.400 0.154 0.000 2.837 80 D HA -0.251 4.388 4.640 -0.003 0.000 0.230 80 D C 1.223 177.599 176.300 0.126 0.000 1.152 80 D CA 0.843 54.917 54.000 0.123 0.000 0.736 80 D CB -1.052 39.811 40.800 0.105 0.000 1.084 80 D HN 0.680 nan 8.370 nan 0.000 0.429 81 A N -0.324 122.575 122.820 0.132 0.000 1.948 81 A HA -0.162 4.157 4.320 -0.003 0.000 0.220 81 A C 2.397 179.845 177.584 -0.227 0.000 1.177 81 A CA 1.656 53.624 52.037 -0.115 0.000 0.636 81 A CB -0.438 18.534 19.000 -0.047 0.000 0.815 81 A HN 0.561 nan 8.150 nan 0.000 0.449 82 I N -1.150 119.371 120.570 -0.082 0.000 2.133 82 I HA -0.201 3.968 4.170 -0.003 0.000 0.238 82 I C 2.847 178.918 176.117 -0.076 0.000 1.074 82 I CA 1.549 62.807 61.300 -0.070 0.000 1.342 82 I CB -0.417 37.574 38.000 -0.014 0.000 1.053 82 I HN 0.406 nan 8.210 nan 0.000 0.404 83 S N 0.647 116.324 115.700 -0.038 0.000 2.368 83 S HA -0.174 4.294 4.470 -0.003 0.000 0.225 83 S C 2.144 176.719 174.600 -0.042 0.000 1.030 83 S CA 1.361 59.545 58.200 -0.026 0.000 0.999 83 S CB -0.074 63.129 63.200 0.004 0.000 0.844 83 S HN 0.206 nan 8.310 nan 0.000 0.459 84 K N 1.024 121.396 120.400 -0.047 0.000 2.057 84 K HA 0.108 4.427 4.320 -0.003 0.000 0.206 84 K C 2.051 178.566 176.600 -0.141 0.000 1.050 84 K CA 1.144 57.417 56.287 -0.024 0.000 0.935 84 K CB -0.699 31.907 32.500 0.178 0.000 0.715 84 K HN 0.499 nan 8.250 nan 0.000 0.439 85 I N 0.616 120.993 120.570 -0.323 0.000 2.439 85 I HA -0.180 3.988 4.170 -0.003 0.000 0.251 85 I C 2.573 178.582 176.117 -0.180 0.000 1.139 85 I CA 0.627 61.724 61.300 -0.337 0.000 1.438 85 I CB -0.147 37.560 38.000 -0.489 0.000 1.085 85 I HN 0.098 nan 8.210 nan 0.000 0.427 86 R N 1.084 121.502 120.500 -0.137 0.000 2.083 86 R HA -0.154 4.184 4.340 -0.003 0.000 0.237 86 R C 2.413 178.677 176.300 -0.060 0.000 1.137 86 R CA 1.583 57.629 56.100 -0.089 0.000 0.951 86 R CB -0.347 29.914 30.300 -0.065 0.000 0.851 86 R HN 0.384 nan 8.270 nan 0.000 0.434 87 R N 0.036 120.507 120.500 -0.049 0.000 2.081 87 R HA -0.115 4.224 4.340 -0.003 0.000 0.235 87 R C 2.302 178.585 176.300 -0.029 0.000 1.131 87 R CA 0.920 57.004 56.100 -0.027 0.000 0.960 87 R CB -0.388 29.906 30.300 -0.010 0.000 0.856 87 R HN 0.051 nan 8.270 nan 0.000 0.436 88 L N 1.475 122.672 121.223 -0.043 0.000 2.012 88 L HA -0.237 4.102 4.340 -0.003 0.000 0.210 88 L C 2.576 179.421 176.870 -0.042 0.000 1.073 88 L CA 1.769 56.585 54.840 -0.041 0.000 0.748 88 L CB -0.823 41.196 42.059 -0.065 0.000 0.891 88 L HN 0.248 nan 8.230 nan 0.000 0.431 89 Q N -0.705 119.062 119.800 -0.055 0.000 2.030 89 Q HA -0.092 4.247 4.340 -0.003 0.000 0.204 89 Q C 1.330 177.316 176.000 -0.024 0.000 0.986 89 Q CA 1.490 57.269 55.803 -0.040 0.000 0.843 89 Q CB -0.231 28.475 28.738 -0.054 0.000 0.904 89 Q HN 0.581 nan 8.270 nan 0.000 0.420 90 G N 1.019 109.805 108.800 -0.024 0.000 2.564 90 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.273 90 G HA3 -0.378 3.580 3.960 -0.003 0.000 0.273 90 G C -0.372 174.522 174.900 -0.010 0.000 1.242 90 G CA 0.290 45.381 45.100 -0.015 0.000 0.951 90 G HN 0.829 nan 8.290 nan 0.000 0.564 91 N N -1.609 117.086 118.700 -0.008 0.000 2.610 91 N HA 0.558 5.297 4.740 -0.003 0.000 0.264 91 N C 0.956 176.459 175.510 -0.011 0.000 1.348 91 N CA -0.294 52.751 53.050 -0.009 0.000 0.819 91 N CB 0.850 39.333 38.487 -0.007 0.000 1.521 91 N HN 1.359 nan 8.380 nan 0.000 0.497 92 I N -1.986 118.575 120.570 -0.015 0.000 3.334 92 I HA 0.054 4.223 4.170 -0.003 0.000 0.282 92 I C 0.393 176.501 176.117 -0.015 0.000 1.313 92 I CA 0.595 61.884 61.300 -0.018 0.000 1.396 92 I CB -0.361 37.623 38.000 -0.026 0.000 1.054 92 I HN 0.420 nan 8.210 nan 0.000 0.495 93 L N 0.661 121.876 121.223 -0.012 0.000 2.145 93 L HA 0.119 4.458 4.340 -0.003 0.000 0.201 93 L C 0.793 177.659 176.870 -0.008 0.000 1.075 93 L CA 0.730 55.564 54.840 -0.010 0.000 0.773 93 L CB -0.290 41.764 42.059 -0.008 0.000 0.936 93 L HN 0.169 nan 8.230 nan 0.000 0.451 94 T N 1.761 116.311 114.554 -0.007 0.000 2.738 94 T HA 0.310 4.658 4.350 -0.003 0.000 0.298 94 T C -2.346 172.350 174.700 -0.006 0.000 0.962 94 T CA -1.197 60.900 62.100 -0.006 0.000 0.972 94 T CB 1.240 70.105 68.868 -0.004 0.000 0.928 94 T HN -0.124 nan 8.240 nan 0.000 0.474 95 P HA 0.309 nan 4.420 nan 0.000 0.269 95 P C 1.152 178.449 177.300 -0.005 0.000 1.217 95 P CA 0.622 63.719 63.100 -0.005 0.000 0.783 95 P CB 0.405 32.102 31.700 -0.005 0.000 0.898 96 G N -0.165 108.632 108.800 -0.005 0.000 2.259 96 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 96 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 96 G C 0.359 175.256 174.900 -0.005 0.000 1.001 96 G CA 0.288 45.386 45.100 -0.004 0.000 0.627 96 G HN 0.861 nan 8.290 nan 0.000 0.501 97 T N -1.022 113.529 114.554 -0.006 0.000 2.912 97 T HA 0.739 5.087 4.350 -0.003 0.000 0.280 97 T C 1.725 176.419 174.700 -0.009 0.000 0.989 97 T CA -0.118 61.976 62.100 -0.009 0.000 0.995 97 T CB 1.655 70.517 68.868 -0.011 0.000 1.077 97 T HN 0.217 nan 8.240 nan 0.000 0.531 98 I N 0.444 121.007 120.570 -0.012 0.000 2.099 98 I HA -0.175 3.993 4.170 -0.003 0.000 0.239 98 I C 3.128 179.242 176.117 -0.006 0.000 1.066 98 I CA 1.486 62.780 61.300 -0.009 0.000 1.324 98 I CB -0.357 37.637 38.000 -0.011 0.000 1.037 98 I HN 0.651 nan 8.210 nan 0.000 0.401 99 R N 0.532 121.029 120.500 -0.005 0.000 2.115 99 R HA -0.075 4.264 4.340 -0.003 0.000 0.230 99 R C 2.412 178.707 176.300 -0.008 0.000 1.111 99 R CA 1.248 57.346 56.100 -0.005 0.000 0.976 99 R CB -0.658 29.639 30.300 -0.005 0.000 0.870 99 R HN 0.493 nan 8.270 nan 0.000 0.445 100 G N 0.996 109.791 108.800 -0.008 0.000 2.422 100 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.218 100 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.218 100 G C 0.829 175.724 174.900 -0.008 0.000 1.146 100 G CA 0.958 46.053 45.100 -0.008 0.000 0.769 100 G HN 0.224 nan 8.290 nan 0.000 0.547 101 D N -0.404 119.992 120.400 -0.007 0.000 2.301 101 D HA 0.131 4.769 4.640 -0.003 0.000 0.206 101 D C 2.266 178.563 176.300 -0.006 0.000 0.979 101 D CA 0.400 54.396 54.000 -0.007 0.000 0.874 101 D CB 0.354 41.151 40.800 -0.006 0.000 0.968 101 D HN 0.359 nan 8.370 nan 0.000 0.510 102 L N -0.800 120.420 121.223 -0.006 0.000 2.878 102 L HA 0.455 4.793 4.340 -0.003 0.000 0.253 102 L C 0.538 177.405 176.870 -0.005 0.000 1.135 102 L CA -0.183 54.655 54.840 -0.004 0.000 0.943 102 L CB 0.771 42.828 42.059 -0.003 0.000 1.307 102 L HN -0.175 nan 8.230 nan 0.000 0.545 103 A N 0.242 123.057 122.820 -0.008 0.000 2.380 103 A HA 0.682 5.000 4.320 -0.003 0.000 0.315 103 A C -0.416 177.154 177.584 -0.023 0.000 1.101 103 A CA -0.255 51.773 52.037 -0.014 0.000 0.771 103 A CB 1.343 20.335 19.000 -0.012 0.000 1.287 103 A HN 0.078 nan 8.150 nan 0.000 0.436 104 N N 0.028 118.708 118.700 -0.033 0.000 2.471 104 N HA 0.204 4.942 4.740 -0.003 0.000 0.270 104 N C -1.576 173.902 175.510 -0.053 0.000 1.490 104 N CA -0.020 53.008 53.050 -0.037 0.000 0.850 104 N CB 0.491 38.961 38.487 -0.029 0.000 1.411 104 N HN 0.712 nan 8.380 nan 0.000 0.488 105 D N -0.742 119.615 120.400 -0.071 0.000 2.732 105 D HA 0.307 4.945 4.640 -0.003 0.000 0.229 105 D C 0.556 176.786 176.300 -0.118 0.000 1.152 105 D CA -0.607 53.332 54.000 -0.102 0.000 0.854 105 D CB 1.664 42.381 40.800 -0.139 0.000 1.590 105 D HN 0.014 nan 8.370 nan 0.000 0.468 106 I N 2.145 122.637 120.570 -0.130 0.000 2.676 106 I HA -0.005 4.164 4.170 -0.003 0.000 0.259 106 I C 1.825 177.817 176.117 -0.208 0.000 1.194 106 I CA 0.865 62.076 61.300 -0.149 0.000 1.473 106 I CB 0.154 38.072 38.000 -0.135 0.000 1.096 106 I HN 0.378 nan 8.210 nan 0.000 0.443 107 R N 0.728 121.079 120.500 -0.248 0.000 2.102 107 R HA 0.102 4.440 4.340 -0.003 0.000 0.208 107 R C 0.349 176.378 176.300 -0.451 0.000 1.131 107 R CA 0.079 55.977 56.100 -0.336 0.000 1.054 107 R CB 0.155 30.235 30.300 -0.368 0.000 0.954 107 R HN 0.195 nan 8.270 nan 0.000 0.465 108 E N 2.269 122.150 120.200 -0.532 0.000 1.865 108 E HA 0.028 4.376 4.350 -0.003 0.000 0.269 108 E C -0.866 175.638 176.600 -0.160 0.000 1.177 108 E CA -0.159 55.925 56.400 -0.525 0.000 0.932 108 E CB 0.509 29.903 29.700 -0.510 0.000 1.066 108 E HN 0.413 nan 8.360 nan 0.000 0.405 109 N N 4.100 122.781 118.700 -0.033 0.000 2.377 109 N HA 0.109 4.847 4.740 -0.003 0.000 0.259 109 N C 0.536 176.094 175.510 0.079 0.000 1.332 109 N CA -0.336 52.723 53.050 0.014 0.000 0.877 109 N CB 0.043 38.525 38.487 -0.008 0.000 1.299 109 N HN 0.488 nan 8.380 nan 0.000 0.501 110 L N -1.703 119.603 121.223 0.138 0.000 3.737 110 L HA -0.268 4.071 4.340 -0.003 0.000 0.370 110 L C -0.004 176.938 176.870 0.120 0.000 0.709 110 L CA 1.710 56.625 54.840 0.124 0.000 2.983 110 L CB -1.001 41.095 42.059 0.061 0.000 0.704 110 L HN 0.453 nan 8.230 nan 0.000 0.728 111 I N -1.051 119.589 120.570 0.116 0.000 2.656 111 I HA 0.403 4.571 4.170 -0.003 0.000 0.292 111 I C -0.610 175.598 176.117 0.151 0.000 1.144 111 I CA -0.652 60.712 61.300 0.108 0.000 1.038 111 I CB 1.905 39.939 38.000 0.056 0.000 1.244 111 I HN 0.165 nan 8.210 nan 0.000 0.420 112 H N 6.576 125.696 119.070 0.083 0.000 2.457 112 H HA 0.839 5.393 4.556 -0.002 0.000 0.335 112 H C -1.194 174.185 175.328 0.084 0.000 1.115 112 H CA -0.220 55.899 56.048 0.118 0.000 1.219 112 H CB 1.730 31.577 29.762 0.142 0.000 1.471 112 H HN 0.684 nan 8.280 nan 0.000 0.491 113 A N 3.486 125.943 122.820 -0.605 0.000 2.393 113 A HA 0.477 4.795 4.320 -0.003 0.000 0.306 113 A C -0.551 176.707 177.584 -0.544 0.000 1.050 113 A CA -0.814 50.981 52.037 -0.403 0.000 0.724 113 A CB 1.210 20.097 19.000 -0.188 0.000 1.248 113 A HN 0.784 nan 8.150 nan 0.000 0.424 114 S N 1.211 116.818 115.700 -0.156 0.000 2.558 114 S HA 0.165 4.633 4.470 -0.003 0.000 0.288 114 S C 0.568 175.150 174.600 -0.030 0.000 1.318 114 S CA 0.578 58.789 58.200 0.018 0.000 1.056 114 S CB 0.518 63.788 63.200 0.117 0.000 0.853 114 S HN 0.808 nan 8.310 nan 0.000 0.505 115 D N -0.598 119.812 120.400 0.018 0.000 2.398 115 D HA 0.111 4.749 4.640 -0.003 0.000 0.210 115 D C 0.358 176.673 176.300 0.024 0.000 1.094 115 D CA -0.117 53.891 54.000 0.013 0.000 0.839 115 D CB 0.022 40.841 40.800 0.032 0.000 0.963 115 D HN 0.427 nan 8.370 nan 0.000 0.506 116 S N -1.658 114.063 115.700 0.035 0.000 2.615 116 S HA 0.303 4.772 4.470 -0.003 0.000 0.269 116 S C 0.471 175.093 174.600 0.037 0.000 1.161 116 S CA -0.767 57.453 58.200 0.032 0.000 0.817 116 S CB 1.652 64.873 63.200 0.035 0.000 1.131 116 S HN -0.144 nan 8.310 nan 0.000 0.467 117 E N 0.298 120.518 120.200 0.032 0.000 2.110 117 E HA -0.159 4.190 4.350 -0.003 0.000 0.193 117 E C 0.633 177.257 176.600 0.040 0.000 0.988 117 E CA 1.588 58.009 56.400 0.035 0.000 0.804 117 E CB -0.114 29.604 29.700 0.030 0.000 0.745 117 E HN 0.603 nan 8.360 nan 0.000 0.458 118 D N -0.257 120.165 120.400 0.037 0.000 2.103 118 D HA -0.113 4.525 4.640 -0.003 0.000 0.199 118 D C 2.215 178.542 176.300 0.045 0.000 0.978 118 D CA 1.549 55.570 54.000 0.036 0.000 0.829 118 D CB -0.344 40.473 40.800 0.027 0.000 0.981 118 D HN 0.106 nan 8.370 nan 0.000 0.464 119 S N 0.651 116.381 115.700 0.051 0.000 2.399 119 S HA -0.090 4.378 4.470 -0.003 0.000 0.231 119 S C 2.161 176.816 174.600 0.092 0.000 1.022 119 S CA 1.197 59.435 58.200 0.064 0.000 0.983 119 S CB -0.377 62.870 63.200 0.078 0.000 0.803 119 S HN 0.238 nan 8.310 nan 0.000 0.480 120 A N 1.875 124.750 122.820 0.092 0.000 1.877 120 A HA 0.045 4.363 4.320 -0.003 0.000 0.216 120 A C 2.443 180.094 177.584 0.110 0.000 1.186 120 A CA 1.728 53.831 52.037 0.110 0.000 0.620 120 A CB -1.245 17.803 19.000 0.081 0.000 0.822 120 A HN 0.447 nan 8.150 nan 0.000 0.443 121 V N 0.663 120.627 119.914 0.082 0.000 2.255 121 V HA -0.288 3.830 4.120 -0.003 0.000 0.247 121 V C 2.429 178.576 176.094 0.087 0.000 1.051 121 V CA 2.489 64.836 62.300 0.077 0.000 1.018 121 V CB -0.918 30.937 31.823 0.054 0.000 0.641 121 V HN 0.642 nan 8.190 nan 0.000 0.445 122 D N 0.195 120.638 120.400 0.071 0.000 2.108 122 D HA -0.213 4.425 4.640 -0.003 0.000 0.190 122 D C 2.206 178.560 176.300 0.090 0.000 0.995 122 D CA 2.053 56.087 54.000 0.057 0.000 0.834 122 D CB -0.194 40.623 40.800 0.029 0.000 0.967 122 D HN 0.586 nan 8.370 nan 0.000 0.446 123 E N -0.296 119.984 120.200 0.132 0.000 2.118 123 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 123 E C 2.430 179.271 176.600 0.402 0.000 0.992 123 E CA 0.652 57.210 56.400 0.263 0.000 0.804 123 E CB -0.090 29.796 29.700 0.310 0.000 0.741 123 E HN 0.430 nan 8.360 nan 0.000 0.458 124 I N 1.199 121.959 120.570 0.315 0.000 2.264 124 I HA -0.293 3.876 4.170 -0.003 0.000 0.248 124 I C 2.622 178.947 176.117 0.346 0.000 1.111 124 I CA 1.399 62.916 61.300 0.362 0.000 1.382 124 I CB -0.476 37.653 38.000 0.215 0.000 1.060 124 I HN 0.165 nan 8.210 nan 0.000 0.418 125 S N 0.951 116.773 115.700 0.204 0.000 2.406 125 S HA -0.061 4.407 4.470 -0.003 0.000 0.228 125 S C 1.974 176.617 174.600 0.071 0.000 1.020 125 S CA 0.549 58.831 58.200 0.135 0.000 0.965 125 S CB -0.663 62.583 63.200 0.076 0.000 0.798 125 S HN 0.379 nan 8.310 nan 0.000 0.488 126 I N -0.146 120.432 120.570 0.013 0.000 2.179 126 I HA -0.135 4.033 4.170 -0.003 0.000 0.242 126 I C 2.254 178.168 176.117 -0.339 0.000 1.088 126 I CA 1.656 62.820 61.300 -0.227 0.000 1.357 126 I CB -0.292 37.484 38.000 -0.373 0.000 1.051 126 I HN 0.361 nan 8.210 nan 0.000 0.409 127 W N -0.767 120.533 121.300 -0.001 0.000 2.704 127 W HA 0.116 4.777 4.660 0.000 0.000 0.266 127 W C 0.501 176.789 176.519 -0.385 0.000 1.266 127 W CA -0.139 57.096 57.345 -0.183 0.000 1.377 127 W CB 0.063 29.405 29.460 -0.196 0.000 1.082 127 W HN -0.149 nan 8.180 nan 0.000 0.608 128 F N 0.525 120.648 119.950 0.289 0.000 2.531 128 F HA 0.322 4.847 4.527 -0.003 0.000 0.333 128 F C -1.863 174.007 175.800 0.116 0.000 1.292 128 F CA -2.229 55.889 58.000 0.196 0.000 1.184 128 F CB 0.704 39.806 39.000 0.169 0.000 1.426 128 F HN -0.271 nan 8.300 nan 0.000 0.559 129 P HA -0.165 nan 4.420 nan 0.000 0.221 129 P C 1.136 178.501 177.300 0.109 0.000 1.150 129 P CA 0.930 64.093 63.100 0.105 0.000 0.800 129 P CB 0.277 32.005 31.700 0.048 0.000 0.787 130 E N 0.222 120.501 120.200 0.131 0.000 2.401 130 E HA -0.020 4.328 4.350 -0.003 0.000 0.203 130 E C -0.369 176.291 176.600 0.099 0.000 1.229 130 E CA 0.435 56.899 56.400 0.105 0.000 1.000 130 E CB -0.998 28.768 29.700 0.111 0.000 1.052 130 E HN 0.259 nan 8.360 nan 0.000 0.497 131 T N 0.000 114.615 114.554 0.101 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 131 T CA 0.000 62.147 62.100 0.078 0.000 1.349 131 T CB 0.000 68.913 68.868 0.075 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658