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 3fbc_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN 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 -0.004 0.000 0.244 0 G C 0.000 174.925 174.900 0.042 0.000 0.946 0 G CA 0.000 45.117 45.100 0.029 0.000 0.502 1 L N 1.035 122.283 121.223 0.042 0.000 2.453 1 L HA 0.304 4.642 4.340 -0.004 0.000 0.272 1 L C 0.631 177.541 176.870 0.066 0.000 1.182 1 L CA 0.103 54.979 54.840 0.060 0.000 0.858 1 L CB 0.468 42.557 42.059 0.050 0.000 1.120 1 L HN 0.482 nan 8.230 nan 0.000 0.474 2 Q N 3.757 123.611 119.800 0.090 0.000 2.416 2 Q HA 0.640 4.978 4.340 -0.004 0.000 0.279 2 Q C -1.049 175.006 176.000 0.091 0.000 1.101 2 Q CA -1.138 54.713 55.803 0.079 0.000 0.830 2 Q CB 2.569 31.351 28.738 0.074 0.000 1.402 2 Q HN 0.502 nan 8.270 nan 0.000 0.445 3 R N 0.243 120.785 120.500 0.070 0.000 2.711 3 R HA 0.687 5.025 4.340 -0.004 0.000 0.284 3 R C -0.670 175.668 176.300 0.063 0.000 0.968 3 R CA -0.608 55.533 56.100 0.069 0.000 0.924 3 R CB 2.168 32.494 30.300 0.043 0.000 1.162 3 R HN 0.596 nan 8.270 nan 0.000 0.465 4 T N 0.923 115.518 114.554 0.069 0.000 2.864 4 T HA 0.488 4.836 4.350 -0.004 0.000 0.299 4 T C -1.632 173.130 174.700 0.105 0.000 1.166 4 T CA -0.673 61.471 62.100 0.072 0.000 1.007 4 T CB 1.631 70.513 68.868 0.025 0.000 1.219 4 T HN 0.390 nan 8.240 nan 0.000 0.506 5 L N 3.567 124.879 121.223 0.147 0.000 2.307 5 L HA 0.860 5.197 4.340 -0.004 0.000 0.284 5 L C -1.156 175.836 176.870 0.204 0.000 1.023 5 L CA -0.330 54.627 54.840 0.196 0.000 0.810 5 L CB 1.362 43.603 42.059 0.304 0.000 1.231 5 L HN 0.459 nan 8.230 nan 0.000 0.423 6 V N 5.971 125.975 119.914 0.150 0.000 2.680 6 V HA 0.511 4.628 4.120 -0.004 0.000 0.309 6 V C -0.391 175.728 176.094 0.043 0.000 1.052 6 V CA -0.614 61.776 62.300 0.150 0.000 0.908 6 V CB 2.052 34.001 31.823 0.210 0.000 1.001 6 V HN 0.605 nan 8.190 nan 0.000 0.431 7 L N 5.122 126.375 121.223 0.049 0.000 2.333 7 L HA 0.560 4.897 4.340 -0.004 0.000 0.280 7 L C -0.841 176.039 176.870 0.015 0.000 1.004 7 L CA -0.716 54.061 54.840 -0.105 0.000 0.820 7 L CB 1.885 43.766 42.059 -0.295 0.000 1.247 7 L HN 0.382 nan 8.230 nan 0.000 0.416 8 I N 3.733 124.322 120.570 0.032 0.000 2.337 8 I HA 0.220 4.387 4.170 -0.004 0.000 0.291 8 I C 0.591 176.789 176.117 0.134 0.000 1.046 8 I CA -0.277 61.069 61.300 0.078 0.000 1.324 8 I CB 0.665 38.700 38.000 0.058 0.000 1.409 8 I HN 0.585 nan 8.210 nan 0.000 0.494 9 K N 7.640 128.115 120.400 0.125 0.000 2.118 9 K HA 0.260 4.577 4.320 -0.004 0.000 0.240 9 K C -1.560 175.150 176.600 0.183 0.000 1.035 9 K CA -1.342 55.011 56.287 0.111 0.000 0.899 9 K CB 0.278 32.896 32.500 0.198 0.000 1.085 9 K HN 0.178 nan 8.250 nan 0.000 0.498 10 P HA -0.170 nan 4.420 nan 0.000 0.219 10 P C 0.583 178.006 177.300 0.205 0.000 1.150 10 P CA 1.243 64.370 63.100 0.044 0.000 0.814 10 P CB 0.052 31.558 31.700 -0.324 0.000 0.787 11 D N 0.236 120.803 120.400 0.278 0.000 2.149 11 D HA -0.170 4.467 4.640 -0.004 0.000 0.198 11 D C 1.770 178.179 176.300 0.182 0.000 0.990 11 D CA 1.596 55.764 54.000 0.280 0.000 0.839 11 D CB -1.093 39.901 40.800 0.323 0.000 0.948 11 D HN 0.104 nan 8.370 nan 0.000 0.460 12 A N 0.222 123.134 122.820 0.153 0.000 1.940 12 A HA -0.093 4.224 4.320 -0.004 0.000 0.219 12 A C 2.111 179.675 177.584 -0.034 0.000 1.176 12 A CA 1.109 53.157 52.037 0.019 0.000 0.631 12 A CB -1.087 17.871 19.000 -0.070 0.000 0.814 12 A HN 0.218 nan 8.150 nan 0.000 0.446 13 F N -0.291 119.695 119.950 0.060 0.000 2.206 13 F HA -0.066 4.463 4.527 0.004 0.000 0.298 13 F C 2.492 178.324 175.800 0.053 0.000 1.090 13 F CA 1.443 59.481 58.000 0.063 0.000 1.323 13 F CB -0.138 38.908 39.000 0.077 0.000 1.028 13 F HN 0.230 nan 8.300 nan 0.000 0.492 14 E N 0.775 121.119 120.200 0.240 0.000 2.051 14 E HA -0.170 4.177 4.350 -0.004 0.000 0.192 14 E C 1.979 178.641 176.600 0.103 0.000 0.991 14 E CA 1.119 57.610 56.400 0.152 0.000 0.799 14 E CB -0.074 29.708 29.700 0.136 0.000 0.748 14 E HN 0.368 nan 8.360 nan 0.000 0.449 15 R N -0.175 120.376 120.500 0.086 0.000 2.313 15 R HA 0.102 4.439 4.340 -0.004 0.000 0.199 15 R C 0.481 176.798 176.300 0.028 0.000 0.958 15 R CA 0.326 56.456 56.100 0.051 0.000 1.047 15 R CB 0.212 30.538 30.300 0.044 0.000 0.955 15 R HN -0.062 nan 8.270 nan 0.000 0.481 16 S N 0.413 116.128 115.700 0.025 0.000 3.749 16 S HA -0.118 4.349 4.470 -0.004 0.000 0.348 16 S C 0.280 174.856 174.600 -0.040 0.000 1.045 16 S CA 0.388 58.584 58.200 -0.006 0.000 1.051 16 S CB -1.136 62.071 63.200 0.012 0.000 0.898 16 S HN 0.382 nan 8.310 nan 0.000 0.472 17 L N -0.359 120.823 121.223 -0.069 0.000 3.014 17 L HA 0.206 4.543 4.340 -0.004 0.000 0.263 17 L C 1.711 178.512 176.870 -0.116 0.000 1.207 17 L CA -0.127 54.673 54.840 -0.067 0.000 1.017 17 L CB 0.383 42.419 42.059 -0.037 0.000 1.360 17 L HN 0.284 nan 8.230 nan 0.000 0.560 18 V N 0.541 120.332 119.914 -0.205 0.000 2.261 18 V HA -0.302 3.815 4.120 -0.004 0.000 0.246 18 V C 2.702 178.719 176.094 -0.128 0.000 1.047 18 V CA 2.233 64.373 62.300 -0.266 0.000 1.015 18 V CB -0.597 30.939 31.823 -0.477 0.000 0.642 18 V HN 0.578 nan 8.190 nan 0.000 0.446 19 A N -0.088 122.678 122.820 -0.089 0.000 1.930 19 A HA -0.233 4.084 4.320 -0.004 0.000 0.217 19 A C 2.182 179.750 177.584 -0.027 0.000 1.175 19 A CA 1.918 53.929 52.037 -0.042 0.000 0.627 19 A CB -0.502 18.480 19.000 -0.031 0.000 0.815 19 A HN 0.581 nan 8.150 nan 0.000 0.443 20 E N 0.449 120.628 120.200 -0.034 0.000 2.058 20 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 20 E C 1.656 178.245 176.600 -0.018 0.000 0.997 20 E CA 1.761 58.148 56.400 -0.023 0.000 0.801 20 E CB -0.392 29.294 29.700 -0.023 0.000 0.746 20 E HN 0.639 nan 8.360 nan 0.000 0.450 21 I N -0.191 120.364 120.570 -0.025 0.000 2.133 21 I HA -0.262 3.906 4.170 -0.004 0.000 0.238 21 I C 2.546 178.666 176.117 0.004 0.000 1.074 21 I CA 1.330 62.622 61.300 -0.013 0.000 1.342 21 I CB -0.284 37.706 38.000 -0.016 0.000 1.053 21 I HN 0.180 nan 8.210 nan 0.000 0.404 22 M N 0.367 119.982 119.600 0.024 0.000 2.267 22 M HA -0.159 4.319 4.480 -0.004 0.000 0.263 22 M C 2.249 178.574 176.300 0.043 0.000 1.063 22 M CA 1.834 57.181 55.300 0.077 0.000 1.090 22 M CB -0.829 31.831 32.600 0.100 0.000 1.392 22 M HN 0.423 nan 8.290 nan 0.000 0.422 23 G N 0.211 109.021 108.800 0.016 0.000 2.402 23 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.216 23 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.216 23 G C 1.617 176.516 174.900 -0.001 0.000 1.162 23 G CA 0.468 45.573 45.100 0.009 0.000 0.777 23 G HN 0.371 nan 8.290 nan 0.000 0.539 24 R N -0.181 120.313 120.500 -0.009 0.000 2.096 24 R HA 0.051 4.389 4.340 -0.004 0.000 0.235 24 R C 2.502 178.791 176.300 -0.019 0.000 1.127 24 R CA 1.050 57.142 56.100 -0.013 0.000 0.968 24 R CB -0.313 29.977 30.300 -0.016 0.000 0.861 24 R HN 0.410 nan 8.270 nan 0.000 0.440 25 I N 0.084 120.617 120.570 -0.063 0.000 2.353 25 I HA -0.191 3.977 4.170 -0.004 0.000 0.248 25 I C 2.469 178.556 176.117 -0.050 0.000 1.119 25 I CA 1.060 62.280 61.300 -0.134 0.000 1.417 25 I CB -0.218 37.502 38.000 -0.468 0.000 1.078 25 I HN 0.207 nan 8.210 nan 0.000 0.421 26 E N 1.687 121.871 120.200 -0.027 0.000 2.051 26 E HA -0.238 4.109 4.350 -0.004 0.000 0.192 26 E C 2.045 178.649 176.600 0.006 0.000 0.991 26 E CA 1.272 57.685 56.400 0.021 0.000 0.799 26 E CB 0.115 29.842 29.700 0.045 0.000 0.748 26 E HN 0.357 nan 8.360 nan 0.000 0.449 27 K N 0.237 120.638 120.400 0.001 0.000 2.283 27 K HA -0.123 4.194 4.320 -0.004 0.000 0.202 27 K C 1.842 178.429 176.600 -0.021 0.000 1.048 27 K CA 0.767 57.048 56.287 -0.010 0.000 0.948 27 K CB -0.004 32.492 32.500 -0.006 0.000 0.742 27 K HN -0.037 nan 8.250 nan 0.000 0.458 28 K N 1.217 121.618 120.400 0.002 0.000 2.505 28 K HA -0.022 4.295 4.320 -0.004 0.000 0.192 28 K C -0.033 176.441 176.600 -0.210 0.000 1.025 28 K CA 0.180 56.455 56.287 -0.019 0.000 1.086 28 K CB -0.173 32.409 32.500 0.136 0.000 0.840 28 K HN 0.139 nan 8.250 nan 0.000 0.514 29 N N -0.541 118.057 118.700 -0.171 0.000 2.869 29 N HA -0.178 4.560 4.740 -0.004 0.000 0.249 29 N C -1.243 174.047 175.510 -0.367 0.000 1.104 29 N CA -0.098 52.804 53.050 -0.247 0.000 0.760 29 N CB -0.953 37.369 38.487 -0.276 0.000 1.108 29 N HN 0.056 nan 8.380 nan 0.000 0.555 30 F N 1.256 121.159 119.950 -0.078 0.000 2.399 30 F HA 0.436 4.957 4.527 -0.010 0.000 0.334 30 F C 0.876 176.701 175.800 0.041 0.000 1.097 30 F CA -0.238 57.722 58.000 -0.067 0.000 1.076 30 F CB 0.970 39.833 39.000 -0.228 0.000 1.162 30 F HN -0.241 nan 8.300 nan 0.000 0.495 31 K N 3.708 124.300 120.400 0.319 0.000 2.123 31 K HA 0.493 4.811 4.320 -0.004 0.000 0.259 31 K C -0.594 176.219 176.600 0.356 0.000 0.960 31 K CA -0.619 55.829 56.287 0.268 0.000 0.872 31 K CB 2.171 34.754 32.500 0.137 0.000 1.079 31 K HN 0.545 nan 8.250 nan 0.000 0.440 32 I N 2.107 122.811 120.570 0.223 0.000 2.416 32 I HA -0.031 4.136 4.170 -0.004 0.000 0.288 32 I C 1.332 177.434 176.117 -0.026 0.000 1.051 32 I CA -0.155 61.151 61.300 0.010 0.000 1.375 32 I CB 0.797 38.777 38.000 -0.033 0.000 1.407 32 I HN 0.277 nan 8.210 nan 0.000 0.516 33 V N 3.910 123.765 119.914 -0.098 0.000 2.690 33 V HA 0.099 4.216 4.120 -0.004 0.000 0.240 33 V C 0.751 176.741 176.094 -0.173 0.000 1.078 33 V CA 0.939 63.177 62.300 -0.103 0.000 1.102 33 V CB 0.622 32.387 31.823 -0.098 0.000 0.800 33 V HN 0.705 nan 8.190 nan 0.000 0.479 34 S N -0.095 115.421 115.700 -0.307 0.000 2.570 34 S HA 0.810 5.278 4.470 -0.004 0.000 0.286 34 S C -0.827 173.636 174.600 -0.227 0.000 1.099 34 S CA -0.364 57.604 58.200 -0.387 0.000 0.913 34 S CB 2.081 64.663 63.200 -1.029 0.000 1.085 34 S HN 0.329 nan 8.310 nan 0.000 0.480 35 M N 2.674 122.315 119.600 0.069 0.000 2.325 35 M HA 0.477 4.955 4.480 -0.004 0.000 0.285 35 M C -2.352 174.111 176.300 0.271 0.000 1.119 35 M CA -0.334 55.084 55.300 0.198 0.000 0.959 35 M CB 1.475 34.106 32.600 0.051 0.000 1.737 35 M HN 0.511 nan 8.290 nan 0.000 0.486 36 K N 3.515 124.067 120.400 0.253 0.000 2.427 36 K HA 0.490 4.807 4.320 -0.004 0.000 0.252 36 K C -1.846 174.739 176.600 -0.024 0.000 0.931 36 K CA -0.602 55.676 56.287 -0.015 0.000 0.793 36 K CB 2.779 35.120 32.500 -0.266 0.000 1.211 36 K HN 0.600 nan 8.250 nan 0.000 0.426 37 F N 2.731 122.532 119.950 -0.249 0.000 2.410 37 F HA 0.428 4.952 4.527 -0.004 0.000 0.349 37 F C -1.378 174.224 175.800 -0.330 0.000 1.117 37 F CA -0.636 57.275 58.000 -0.150 0.000 1.104 37 F CB 0.617 39.581 39.000 -0.060 0.000 1.122 37 F HN 0.443 nan 8.300 nan 0.000 0.483 38 W N 5.506 126.318 121.300 -0.813 0.000 2.411 38 W HA 0.360 5.016 4.660 -0.006 0.000 0.317 38 W C 1.034 176.868 176.519 -1.142 0.000 1.030 38 W CA -0.656 56.245 57.345 -0.739 0.000 1.239 38 W CB 1.429 30.670 29.460 -0.364 0.000 1.304 38 W HN 0.625 nan 8.180 nan 0.000 0.437 39 S N 1.226 116.461 115.700 -0.775 0.000 2.382 39 S HA -0.123 4.344 4.470 -0.004 0.000 0.228 39 S C 0.574 174.995 174.600 -0.298 0.000 1.027 39 S CA 0.868 58.760 58.200 -0.513 0.000 0.991 39 S CB 0.103 63.217 63.200 -0.143 0.000 0.823 39 S HN 0.487 nan 8.310 nan 0.000 0.469 40 K N 0.774 121.075 120.400 -0.165 0.000 2.615 40 K HA 0.577 4.895 4.320 -0.004 0.000 0.249 40 K C -1.366 175.207 176.600 -0.045 0.000 0.977 40 K CA -0.460 55.757 56.287 -0.118 0.000 0.833 40 K CB 1.757 34.206 32.500 -0.085 0.000 1.208 40 K HN 0.236 nan 8.250 nan 0.000 0.443 41 A N 5.039 127.785 122.820 -0.123 0.000 2.450 41 A HA 0.363 4.680 4.320 -0.004 0.000 0.255 41 A C -2.308 175.160 177.584 -0.193 0.000 1.096 41 A CA -1.031 50.864 52.037 -0.237 0.000 0.778 41 A CB -0.298 18.491 19.000 -0.351 0.000 1.031 41 A HN 0.450 nan 8.150 nan 0.000 0.494 42 P HA 0.060 nan 4.420 nan 0.000 0.266 42 P C 0.769 177.961 177.300 -0.180 0.000 1.195 42 P CA -0.138 62.868 63.100 -0.156 0.000 0.768 42 P CB 0.459 32.063 31.700 -0.160 0.000 0.838 43 R N 3.210 123.637 120.500 -0.122 0.000 2.148 43 R HA -0.129 4.208 4.340 -0.004 0.000 0.227 43 R C 1.753 177.991 176.300 -0.103 0.000 1.103 43 R CA 1.313 57.350 56.100 -0.105 0.000 0.983 43 R CB -0.249 30.005 30.300 -0.076 0.000 0.874 43 R HN 0.602 nan 8.270 nan 0.000 0.451 44 N N 0.315 118.944 118.700 -0.119 0.000 2.300 44 N HA -0.151 4.587 4.740 -0.004 0.000 0.179 44 N C 1.657 177.054 175.510 -0.188 0.000 1.016 44 N CA 0.711 53.695 53.050 -0.110 0.000 0.876 44 N CB -0.172 38.258 38.487 -0.095 0.000 0.979 44 N HN 0.078 nan 8.380 nan 0.000 0.432 45 L N 1.555 122.584 121.223 -0.323 0.000 2.017 45 L HA -0.033 4.304 4.340 -0.004 0.000 0.208 45 L C 2.511 179.102 176.870 -0.464 0.000 1.073 45 L CA 1.008 55.489 54.840 -0.599 0.000 0.745 45 L CB -0.804 40.678 42.059 -0.962 0.000 0.894 45 L HN 0.130 nan 8.230 nan 0.000 0.432 46 I N -0.487 119.949 120.570 -0.223 0.000 2.163 46 I HA -0.283 3.884 4.170 -0.004 0.000 0.243 46 I C 2.439 178.649 176.117 0.155 0.000 1.085 46 I CA 1.367 62.684 61.300 0.029 0.000 1.347 46 I CB -1.004 37.010 38.000 0.024 0.000 1.044 46 I HN 0.420 nan 8.210 nan 0.000 0.408 47 E N 0.108 120.361 120.200 0.089 0.000 2.106 47 E HA -0.213 4.134 4.350 -0.004 0.000 0.192 47 E C 2.212 178.941 176.600 0.215 0.000 0.984 47 E CA 0.780 57.323 56.400 0.239 0.000 0.806 47 E CB -0.025 29.788 29.700 0.188 0.000 0.750 47 E HN 0.545 nan 8.360 nan 0.000 0.458 48 Q N -0.322 119.501 119.800 0.039 0.000 2.050 48 Q HA -0.225 4.113 4.340 -0.004 0.000 0.202 48 Q C 2.106 178.103 176.000 -0.003 0.000 0.980 48 Q CA 1.648 57.436 55.803 -0.025 0.000 0.840 48 Q CB -0.245 28.401 28.738 -0.153 0.000 0.898 48 Q HN 0.419 nan 8.270 nan 0.000 0.424 49 H N -0.927 118.064 119.070 -0.131 0.000 2.422 49 H HA -0.157 4.396 4.556 -0.004 0.000 0.298 49 H C 0.527 175.763 175.328 -0.153 0.000 1.098 49 H CA 1.510 57.461 56.048 -0.162 0.000 1.315 49 H CB 0.117 29.802 29.762 -0.129 0.000 1.382 49 H HN 0.252 nan 8.280 nan 0.000 0.523 50 Y N 0.707 121.177 120.300 0.283 0.000 2.607 50 Y HA 0.096 4.643 4.550 -0.005 0.000 0.266 50 Y C 1.833 177.944 175.900 0.350 0.000 1.178 50 Y CA -0.377 57.955 58.100 0.386 0.000 1.226 50 Y CB 0.360 39.094 38.460 0.456 0.000 1.144 50 Y HN 0.285 nan 8.280 nan 0.000 0.528 51 K N 0.411 120.962 120.400 0.251 0.000 2.160 51 K HA -0.254 4.063 4.320 -0.004 0.000 0.206 51 K C 0.746 177.332 176.600 -0.024 0.000 1.047 51 K CA 2.175 58.502 56.287 0.067 0.000 0.930 51 K CB -0.286 32.219 32.500 0.009 0.000 0.720 51 K HN 0.448 nan 8.250 nan 0.000 0.450 52 E N 0.251 120.461 120.200 0.017 0.000 2.401 52 E HA -0.135 4.213 4.350 -0.004 0.000 0.199 52 E C 1.365 177.857 176.600 -0.179 0.000 1.023 52 E CA 0.704 57.047 56.400 -0.095 0.000 0.859 52 E CB -0.106 29.521 29.700 -0.122 0.000 0.780 52 E HN 0.547 nan 8.360 nan 0.000 0.523 53 H N -0.468 118.613 119.070 0.018 0.000 2.586 53 H HA 0.114 4.668 4.556 -0.004 0.000 0.273 53 H C 2.077 177.176 175.328 -0.381 0.000 0.997 53 H CA 0.775 56.833 56.048 0.016 0.000 1.177 53 H CB 0.567 30.550 29.762 0.368 0.000 1.471 53 H HN 0.167 nan 8.280 nan 0.000 0.538 54 S N 0.778 116.096 115.700 -0.637 0.000 2.440 54 S HA -0.136 4.332 4.470 -0.004 0.000 0.240 54 S C 1.441 175.645 174.600 -0.660 0.000 1.014 54 S CA 1.083 58.521 58.200 -1.270 0.000 0.980 54 S CB 0.072 62.777 63.200 -0.824 0.000 0.775 54 S HN 0.280 nan 8.310 nan 0.000 0.499 55 E N 0.721 120.703 120.200 -0.362 0.000 2.452 55 E HA 0.187 4.535 4.350 -0.004 0.000 0.197 55 E C 0.296 176.782 176.600 -0.189 0.000 1.022 55 E CA 0.170 56.440 56.400 -0.217 0.000 0.890 55 E CB -0.112 29.495 29.700 -0.154 0.000 0.918 55 E HN 0.628 nan 8.360 nan 0.000 0.496 56 Q N 0.645 120.281 119.800 -0.273 0.000 2.354 56 Q HA 0.107 4.445 4.340 -0.004 0.000 0.244 56 Q C 1.509 177.325 176.000 -0.306 0.000 0.969 56 Q CA 0.094 55.664 55.803 -0.388 0.000 0.885 56 Q CB 0.977 29.160 28.738 -0.924 0.000 1.241 56 Q HN 0.082 nan 8.270 nan 0.000 0.461 57 S N 1.222 116.800 115.700 -0.204 0.000 2.365 57 S HA -0.263 4.204 4.470 -0.004 0.000 0.225 57 S C 1.738 176.323 174.600 -0.024 0.000 1.039 57 S CA 2.036 60.199 58.200 -0.060 0.000 1.033 57 S CB -0.876 62.336 63.200 0.019 0.000 0.887 57 S HN 0.716 nan 8.310 nan 0.000 0.447 58 Y N 0.289 120.637 120.300 0.081 0.000 2.639 58 Y HA 0.253 4.802 4.550 -0.003 0.000 0.297 58 Y C 1.846 177.779 175.900 0.056 0.000 1.151 58 Y CA -0.556 57.570 58.100 0.043 0.000 1.335 58 Y CB -1.147 37.321 38.460 0.013 0.000 0.994 58 Y HN 0.252 nan 8.280 nan 0.000 0.548 59 F N 2.228 122.065 119.950 -0.189 0.000 2.087 59 F HA -0.324 4.200 4.527 -0.004 0.000 0.299 59 F C 1.912 177.718 175.800 0.011 0.000 1.100 59 F CA 2.167 60.123 58.000 -0.074 0.000 1.226 59 F CB -0.254 38.676 39.000 -0.118 0.000 0.983 59 F HN 0.087 nan 8.300 nan 0.000 0.479 60 N N 0.454 119.057 118.700 -0.161 0.000 2.216 60 N HA -0.155 4.583 4.740 -0.004 0.000 0.183 60 N C 1.354 176.767 175.510 -0.161 0.000 1.017 60 N CA 1.500 54.410 53.050 -0.234 0.000 0.861 60 N CB -0.571 37.876 38.487 -0.067 0.000 0.986 60 N HN 0.388 nan 8.380 nan 0.000 0.428 61 D N 1.007 121.371 120.400 -0.060 0.000 2.144 61 D HA -0.094 4.544 4.640 -0.004 0.000 0.200 61 D C 2.084 178.375 176.300 -0.015 0.000 0.978 61 D CA 0.262 54.250 54.000 -0.019 0.000 0.833 61 D CB -0.291 40.517 40.800 0.013 0.000 0.961 61 D HN 0.126 nan 8.370 nan 0.000 0.470 62 L N 0.853 122.048 121.223 -0.047 0.000 2.012 62 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 62 L C 2.134 178.950 176.870 -0.091 0.000 1.073 62 L CA 1.750 56.542 54.840 -0.080 0.000 0.748 62 L CB -0.800 41.155 42.059 -0.173 0.000 0.891 62 L HN 0.040 nan 8.230 nan 0.000 0.431 63 C N -0.026 119.131 119.300 -0.238 0.000 2.440 63 C HA -0.096 4.361 4.460 -0.004 0.000 0.278 63 C C 2.334 177.254 174.990 -0.116 0.000 1.295 63 C CA 0.608 59.500 59.018 -0.209 0.000 1.738 63 C CB -1.196 26.320 27.740 -0.374 0.000 1.987 63 C HN 0.594 nan 8.230 nan 0.000 0.492 64 D N 0.229 120.577 120.400 -0.087 0.000 2.117 64 D HA -0.125 4.512 4.640 -0.004 0.000 0.197 64 D C 1.738 178.040 176.300 0.003 0.000 0.987 64 D CA 1.052 55.027 54.000 -0.043 0.000 0.829 64 D CB -0.548 40.239 40.800 -0.022 0.000 0.961 64 D HN 0.574 nan 8.370 nan 0.000 0.460 65 F N 1.011 120.910 119.950 -0.086 0.000 2.102 65 F HA -0.186 4.337 4.527 -0.006 0.000 0.298 65 F C 2.097 177.865 175.800 -0.053 0.000 1.105 65 F CA 1.137 59.099 58.000 -0.064 0.000 1.239 65 F CB -0.048 38.910 39.000 -0.070 0.000 0.991 65 F HN -0.200 nan 8.300 nan 0.000 0.474 66 M N -0.236 119.170 119.600 -0.324 0.000 2.632 66 M HA -0.055 4.422 4.480 -0.004 0.000 0.256 66 M C 1.608 177.717 176.300 -0.317 0.000 1.080 66 M CA 0.625 55.692 55.300 -0.388 0.000 1.084 66 M CB -0.733 31.823 32.600 -0.073 0.000 1.439 66 M HN 0.208 nan 8.290 nan 0.000 0.509 67 V N -0.204 119.557 119.914 -0.254 0.000 3.528 67 V HA 0.022 4.139 4.120 -0.004 0.000 0.294 67 V C 1.833 177.817 176.094 -0.182 0.000 1.404 67 V CA 0.865 63.051 62.300 -0.190 0.000 1.065 67 V CB 0.177 31.922 31.823 -0.130 0.000 0.904 67 V HN 0.518 nan 8.190 nan 0.000 0.435 68 S N -0.487 115.078 115.700 -0.225 0.000 2.607 68 S HA 0.391 4.859 4.470 -0.004 0.000 0.224 68 S C 0.791 175.303 174.600 -0.147 0.000 0.969 68 S CA 0.560 58.670 58.200 -0.149 0.000 0.927 68 S CB 0.227 63.370 63.200 -0.095 0.000 0.772 68 S HN 0.742 nan 8.310 nan 0.000 0.533 69 G N 0.358 109.033 108.800 -0.207 0.000 2.488 69 G HA2 0.533 4.490 3.960 -0.004 0.000 0.301 69 G HA3 0.533 4.490 3.960 -0.004 0.000 0.301 69 G C -3.596 171.126 174.900 -0.297 0.000 1.339 69 G CA -1.137 43.845 45.100 -0.197 0.000 0.803 69 G HN 0.089 nan 8.290 nan 0.000 0.482 70 P HA 0.529 nan 4.420 nan 0.000 0.272 70 P C -0.501 176.454 177.300 -0.575 0.000 1.240 70 P CA -0.154 62.531 63.100 -0.691 0.000 0.791 70 P CB 0.843 31.881 31.700 -1.102 0.000 0.978 71 I N -2.112 118.226 120.570 -0.387 0.000 2.894 71 I HA 0.603 4.771 4.170 -0.004 0.000 0.302 71 I C -1.409 174.787 176.117 0.132 0.000 1.188 71 I CA -0.893 60.383 61.300 -0.040 0.000 1.014 71 I CB 1.904 39.800 38.000 -0.173 0.000 1.242 71 I HN 0.100 nan 8.210 nan 0.000 0.430 72 I N 3.637 124.379 120.570 0.287 0.000 2.433 72 I HA 0.536 4.704 4.170 -0.004 0.000 0.292 72 I C -0.327 175.825 176.117 0.058 0.000 1.001 72 I CA -0.511 60.952 61.300 0.271 0.000 1.119 72 I CB 2.147 40.357 38.000 0.350 0.000 1.289 72 I HN 0.827 nan 8.210 nan 0.000 0.438 73 S N 7.097 122.835 115.700 0.064 0.000 2.475 73 S HA 0.818 5.285 4.470 -0.004 0.000 0.298 73 S C -0.698 174.026 174.600 0.206 0.000 1.119 73 S CA -0.682 57.480 58.200 -0.063 0.000 1.085 73 S CB 1.578 64.567 63.200 -0.353 0.000 1.028 73 S HN 0.461 nan 8.310 nan 0.000 0.489 74 I N 2.058 122.690 120.570 0.104 0.000 2.569 74 I HA 0.356 4.523 4.170 -0.004 0.000 0.290 74 I C -1.132 174.880 176.117 -0.176 0.000 1.088 74 I CA -1.180 60.063 61.300 -0.094 0.000 1.047 74 I CB 2.393 40.154 38.000 -0.399 0.000 1.237 74 I HN 0.394 nan 8.210 nan 0.000 0.421 75 V N 6.212 125.922 119.914 -0.340 0.000 2.364 75 V HA 0.325 4.442 4.120 -0.004 0.000 0.272 75 V C -0.682 175.246 176.094 -0.278 0.000 1.036 75 V CA -0.366 61.766 62.300 -0.279 0.000 0.880 75 V CB 0.789 32.382 31.823 -0.384 0.000 0.991 75 V HN 0.443 nan 8.190 nan 0.000 0.460 76 Y N 2.858 123.142 120.300 -0.026 0.000 2.361 76 Y HA 0.513 5.061 4.550 -0.003 0.000 0.332 76 Y C 0.451 176.375 175.900 0.039 0.000 1.101 76 Y CA -0.434 57.669 58.100 0.004 0.000 1.137 76 Y CB 1.731 40.167 38.460 -0.040 0.000 1.207 76 Y HN 0.580 nan 8.280 nan 0.000 0.463 77 E N 1.599 121.983 120.200 0.307 0.000 2.199 77 E HA 0.674 5.021 4.350 -0.004 0.000 0.265 77 E C -0.822 175.987 176.600 0.349 0.000 0.882 77 E CA -0.562 55.981 56.400 0.238 0.000 0.759 77 E CB 1.496 31.276 29.700 0.135 0.000 1.148 77 E HN 0.865 nan 8.360 nan 0.000 0.412 78 G N 1.647 110.668 108.800 0.369 0.000 2.466 78 G HA2 0.148 4.105 3.960 -0.004 0.000 0.291 78 G HA3 0.148 4.105 3.960 -0.004 0.000 0.291 78 G C -0.987 174.077 174.900 0.274 0.000 1.460 78 G CA -0.807 44.479 45.100 0.310 0.000 0.791 78 G HN 0.352 nan 8.290 nan 0.000 0.505 79 T N 1.117 115.723 114.554 0.086 0.000 2.829 79 T HA 0.320 4.667 4.350 -0.004 0.000 0.293 79 T C 0.645 175.451 174.700 0.177 0.000 0.970 79 T CA 1.769 63.919 62.100 0.083 0.000 1.168 79 T CB 0.526 69.392 68.868 -0.003 0.000 0.911 79 T HN 1.003 nan 8.240 nan 0.000 0.535 80 D N 1.632 122.121 120.400 0.149 0.000 2.870 80 D HA -0.239 4.398 4.640 -0.004 0.000 0.228 80 D C 1.217 177.624 176.300 0.179 0.000 1.147 80 D CA 0.850 54.932 54.000 0.137 0.000 0.757 80 D CB -1.087 39.779 40.800 0.109 0.000 1.091 80 D HN 0.676 nan 8.370 nan 0.000 0.429 81 A N -0.139 122.812 122.820 0.218 0.000 1.917 81 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 81 A C 2.428 179.926 177.584 -0.142 0.000 1.182 81 A CA 1.685 53.749 52.037 0.047 0.000 0.633 81 A CB -0.502 18.541 19.000 0.072 0.000 0.819 81 A HN 0.567 nan 8.150 nan 0.000 0.448 82 I N -0.762 119.787 120.570 -0.035 0.000 2.127 82 I HA -0.236 3.932 4.170 -0.004 0.000 0.241 82 I C 2.874 178.959 176.117 -0.053 0.000 1.075 82 I CA 1.808 63.083 61.300 -0.043 0.000 1.334 82 I CB -0.503 37.497 38.000 0.001 0.000 1.040 82 I HN 0.471 nan 8.210 nan 0.000 0.405 83 S N 0.615 116.306 115.700 -0.016 0.000 2.371 83 S HA -0.120 4.347 4.470 -0.004 0.000 0.224 83 S C 2.113 176.703 174.600 -0.017 0.000 1.029 83 S CA 0.956 59.151 58.200 -0.009 0.000 0.978 83 S CB -0.035 63.174 63.200 0.016 0.000 0.833 83 S HN 0.215 nan 8.310 nan 0.000 0.466 84 K N 1.210 121.612 120.400 0.004 0.000 2.026 84 K HA 0.040 4.358 4.320 -0.004 0.000 0.208 84 K C 2.059 178.609 176.600 -0.084 0.000 1.048 84 K CA 1.395 57.704 56.287 0.037 0.000 0.929 84 K CB -0.712 31.948 32.500 0.267 0.000 0.713 84 K HN 0.508 nan 8.250 nan 0.000 0.439 85 I N 0.646 121.056 120.570 -0.267 0.000 2.439 85 I HA -0.183 3.984 4.170 -0.004 0.000 0.251 85 I C 2.566 178.588 176.117 -0.158 0.000 1.139 85 I CA 0.585 61.704 61.300 -0.303 0.000 1.438 85 I CB -0.185 37.536 38.000 -0.465 0.000 1.085 85 I HN 0.105 nan 8.210 nan 0.000 0.427 86 R N 0.979 121.408 120.500 -0.117 0.000 2.091 86 R HA -0.125 4.213 4.340 -0.004 0.000 0.238 86 R C 2.315 178.583 176.300 -0.054 0.000 1.136 86 R CA 1.371 57.423 56.100 -0.080 0.000 0.959 86 R CB -0.328 29.939 30.300 -0.055 0.000 0.856 86 R HN 0.370 nan 8.270 nan 0.000 0.437 87 R N -0.069 120.406 120.500 -0.043 0.000 2.148 87 R HA -0.061 4.277 4.340 -0.004 0.000 0.223 87 R C 2.135 178.422 176.300 -0.022 0.000 1.088 87 R CA 0.522 56.609 56.100 -0.021 0.000 0.985 87 R CB -0.130 30.167 30.300 -0.005 0.000 0.880 87 R HN 0.051 nan 8.270 nan 0.000 0.451 88 L N 1.277 122.477 121.223 -0.037 0.000 2.027 88 L HA -0.172 4.165 4.340 -0.004 0.000 0.206 88 L C 2.523 179.373 176.870 -0.034 0.000 1.074 88 L CA 1.710 56.530 54.840 -0.034 0.000 0.745 88 L CB -0.764 41.259 42.059 -0.060 0.000 0.898 88 L HN 0.163 nan 8.230 nan 0.000 0.433 89 Q N -0.557 119.216 119.800 -0.045 0.000 2.112 89 Q HA -0.117 4.221 4.340 -0.004 0.000 0.206 89 Q C 1.356 177.344 176.000 -0.019 0.000 0.987 89 Q CA 1.324 57.108 55.803 -0.032 0.000 0.858 89 Q CB -0.277 28.435 28.738 -0.044 0.000 0.905 89 Q HN 0.582 nan 8.270 nan 0.000 0.420 90 G N 1.053 109.842 108.800 -0.019 0.000 2.602 90 G HA2 -0.406 3.551 3.960 -0.004 0.000 0.306 90 G HA3 -0.406 3.551 3.960 -0.004 0.000 0.306 90 G C -0.202 174.694 174.900 -0.006 0.000 1.301 90 G CA 0.486 45.580 45.100 -0.010 0.000 0.974 90 G HN 0.807 nan 8.290 nan 0.000 0.547 91 N N -1.881 116.816 118.700 -0.004 0.000 2.853 91 N HA 0.532 5.269 4.740 -0.004 0.000 0.258 91 N C 0.834 176.340 175.510 -0.007 0.000 1.444 91 N CA -0.286 52.761 53.050 -0.004 0.000 0.837 91 N CB 0.522 39.007 38.487 -0.003 0.000 1.489 91 N HN 1.319 nan 8.380 nan 0.000 0.529 92 I N -2.256 118.308 120.570 -0.010 0.000 3.456 92 I HA 0.194 4.362 4.170 -0.004 0.000 0.291 92 I C -0.017 176.094 176.117 -0.010 0.000 1.307 92 I CA 0.578 61.871 61.300 -0.012 0.000 1.333 92 I CB -0.438 37.551 38.000 -0.018 0.000 1.032 92 I HN 0.379 nan 8.210 nan 0.000 0.506 93 L N 0.360 121.579 121.223 -0.008 0.000 2.693 93 L HA 0.273 4.610 4.340 -0.004 0.000 0.235 93 L C 0.116 176.984 176.870 -0.004 0.000 1.127 93 L CA 0.142 54.978 54.840 -0.006 0.000 0.914 93 L CB 0.254 42.310 42.059 -0.005 0.000 1.193 93 L HN 0.139 nan 8.230 nan 0.000 0.502 94 T N 1.318 115.869 114.554 -0.004 0.000 3.053 94 T HA 0.330 4.678 4.350 -0.004 0.000 0.363 94 T C -2.483 172.215 174.700 -0.003 0.000 1.239 94 T CA -1.356 60.742 62.100 -0.003 0.000 1.071 94 T CB 1.126 69.993 68.868 -0.003 0.000 1.089 94 T HN -0.209 nan 8.240 nan 0.000 0.527 95 P HA 0.286 nan 4.420 nan 0.000 0.266 95 P C 1.172 178.470 177.300 -0.003 0.000 1.195 95 P CA 0.957 64.055 63.100 -0.003 0.000 0.768 95 P CB 0.474 32.173 31.700 -0.003 0.000 0.838 96 G N 0.854 109.652 108.800 -0.003 0.000 2.238 96 G HA2 -0.180 3.778 3.960 -0.004 0.000 0.217 96 G HA3 -0.180 3.778 3.960 -0.004 0.000 0.217 96 G C 0.325 175.223 174.900 -0.003 0.000 0.996 96 G CA 0.258 45.357 45.100 -0.003 0.000 0.632 96 G HN 0.841 nan 8.290 nan 0.000 0.503 97 T N -1.237 113.314 114.554 -0.005 0.000 2.948 97 T HA 0.743 5.090 4.350 -0.004 0.000 0.285 97 T C 1.682 176.377 174.700 -0.007 0.000 1.019 97 T CA -0.146 61.950 62.100 -0.007 0.000 1.013 97 T CB 1.731 70.594 68.868 -0.008 0.000 1.117 97 T HN 0.214 nan 8.240 nan 0.000 0.533 98 I N 0.347 120.911 120.570 -0.010 0.000 2.127 98 I HA -0.154 4.013 4.170 -0.004 0.000 0.241 98 I C 3.038 179.153 176.117 -0.003 0.000 1.075 98 I CA 1.402 62.698 61.300 -0.007 0.000 1.334 98 I CB -0.339 37.656 38.000 -0.008 0.000 1.040 98 I HN 0.637 nan 8.210 nan 0.000 0.405 99 R N 0.503 121.001 120.500 -0.003 0.000 2.148 99 R HA -0.024 4.313 4.340 -0.004 0.000 0.223 99 R C 2.386 178.684 176.300 -0.005 0.000 1.088 99 R CA 1.057 57.156 56.100 -0.002 0.000 0.985 99 R CB -0.483 29.816 30.300 -0.001 0.000 0.880 99 R HN 0.459 nan 8.270 nan 0.000 0.451 100 G N 1.014 109.811 108.800 -0.005 0.000 2.408 100 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.217 100 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.217 100 G C 0.815 175.712 174.900 -0.005 0.000 1.150 100 G CA 0.744 45.841 45.100 -0.005 0.000 0.776 100 G HN 0.202 nan 8.290 nan 0.000 0.542 101 D N 0.010 120.408 120.400 -0.004 0.000 2.277 101 D HA 0.081 4.719 4.640 -0.004 0.000 0.209 101 D C 2.362 178.660 176.300 -0.003 0.000 0.970 101 D CA 0.454 54.451 54.000 -0.004 0.000 0.874 101 D CB 0.184 40.982 40.800 -0.004 0.000 0.982 101 D HN 0.355 nan 8.370 nan 0.000 0.504 102 L N -0.532 120.690 121.223 -0.003 0.000 2.701 102 L HA 0.436 4.774 4.340 -0.004 0.000 0.238 102 L C 0.685 177.556 176.870 0.000 0.000 1.106 102 L CA -0.178 54.661 54.840 -0.001 0.000 0.898 102 L CB 0.515 42.574 42.059 -0.000 0.000 1.188 102 L HN -0.166 nan 8.230 nan 0.000 0.508 103 A N 0.203 123.021 122.820 -0.003 0.000 2.374 103 A HA 0.650 4.967 4.320 -0.004 0.000 0.317 103 A C -0.313 177.262 177.584 -0.014 0.000 1.094 103 A CA -0.275 51.758 52.037 -0.006 0.000 0.765 103 A CB 1.276 20.274 19.000 -0.005 0.000 1.268 103 A HN 0.064 nan 8.150 nan 0.000 0.438 104 N N 0.380 119.067 118.700 -0.022 0.000 2.390 104 N HA 0.138 4.876 4.740 -0.004 0.000 0.259 104 N C -1.526 173.959 175.510 -0.041 0.000 1.395 104 N CA -0.061 52.973 53.050 -0.027 0.000 0.852 104 N CB 0.679 39.154 38.487 -0.020 0.000 1.371 104 N HN 0.732 nan 8.380 nan 0.000 0.491 105 D N -0.115 120.250 120.400 -0.057 0.000 2.756 105 D HA 0.165 4.803 4.640 -0.004 0.000 0.226 105 D C 0.621 176.861 176.300 -0.101 0.000 1.186 105 D CA -0.489 53.460 54.000 -0.085 0.000 0.845 105 D CB 1.701 42.432 40.800 -0.114 0.000 1.610 105 D HN -0.126 nan 8.370 nan 0.000 0.465 106 I N 2.514 123.016 120.570 -0.114 0.000 2.353 106 I HA 0.065 4.233 4.170 -0.004 0.000 0.248 106 I C 2.039 178.051 176.117 -0.176 0.000 1.119 106 I CA 1.649 62.874 61.300 -0.125 0.000 1.417 106 I CB -0.212 37.715 38.000 -0.121 0.000 1.078 106 I HN 0.623 nan 8.210 nan 0.000 0.421 107 G N -0.944 107.715 108.800 -0.235 0.000 2.486 107 G HA2 -0.038 3.919 3.960 -0.004 0.000 0.210 107 G HA3 -0.038 3.919 3.960 -0.004 0.000 0.210 107 G C 0.670 175.311 174.900 -0.432 0.000 1.168 107 G CA -0.243 44.657 45.100 -0.334 0.000 0.820 107 G HN 0.397 nan 8.290 nan 0.000 0.544 108 E N 1.905 121.832 120.200 -0.456 0.000 1.802 108 E HA 0.113 4.460 4.350 -0.004 0.000 0.265 108 E C -0.267 176.269 176.600 -0.106 0.000 1.168 108 E CA -0.277 55.893 56.400 -0.383 0.000 1.033 108 E CB 0.108 29.619 29.700 -0.316 0.000 1.095 108 E HN 0.525 nan 8.360 nan 0.000 0.436 109 N N 3.298 121.984 118.700 -0.023 0.000 2.433 109 N HA 0.111 4.848 4.740 -0.004 0.000 0.270 109 N C 0.577 176.132 175.510 0.075 0.000 1.354 109 N CA -0.352 52.709 53.050 0.018 0.000 0.889 109 N CB 0.053 38.538 38.487 -0.003 0.000 1.285 109 N HN 0.414 nan 8.380 nan 0.000 0.503 110 L N -1.738 119.560 121.223 0.126 0.000 4.081 110 L HA -0.276 4.062 4.340 -0.004 0.000 0.374 110 L C 0.082 177.020 176.870 0.114 0.000 0.713 110 L CA 1.800 56.709 54.840 0.115 0.000 2.809 110 L CB -1.017 41.077 42.059 0.059 0.000 0.820 110 L HN 0.495 nan 8.230 nan 0.000 0.697 111 I N -1.371 119.268 120.570 0.115 0.000 2.752 111 I HA 0.448 4.615 4.170 -0.004 0.000 0.295 111 I C -0.777 175.436 176.117 0.161 0.000 1.219 111 I CA -0.669 60.698 61.300 0.113 0.000 1.030 111 I CB 2.045 40.083 38.000 0.063 0.000 1.259 111 I HN 0.166 nan 8.210 nan 0.000 0.423 112 H N 6.274 125.394 119.070 0.084 0.000 2.492 112 H HA 0.870 5.423 4.556 -0.004 0.000 0.345 112 H C -1.332 174.051 175.328 0.092 0.000 1.136 112 H CA -0.219 55.900 56.048 0.118 0.000 1.202 112 H CB 1.873 31.736 29.762 0.168 0.000 1.524 112 H HN 0.760 nan 8.280 nan 0.000 0.506 113 A N 3.141 125.589 122.820 -0.620 0.000 2.435 113 A HA 0.489 4.806 4.320 -0.004 0.000 0.304 113 A C -0.620 176.621 177.584 -0.572 0.000 1.064 113 A CA -0.829 50.970 52.037 -0.397 0.000 0.727 113 A CB 1.333 20.227 19.000 -0.175 0.000 1.284 113 A HN 0.761 nan 8.150 nan 0.000 0.415 114 S N 1.164 116.791 115.700 -0.122 0.000 2.552 114 S HA 0.161 4.629 4.470 -0.004 0.000 0.289 114 S C 0.494 175.077 174.600 -0.029 0.000 1.304 114 S CA 0.664 58.886 58.200 0.036 0.000 1.063 114 S CB 0.459 63.725 63.200 0.110 0.000 0.848 114 S HN 0.784 nan 8.310 nan 0.000 0.499 115 D N -0.166 120.241 120.400 0.012 0.000 2.363 115 D HA 0.139 4.777 4.640 -0.004 0.000 0.214 115 D C 0.271 176.583 176.300 0.020 0.000 1.093 115 D CA -0.244 53.761 54.000 0.008 0.000 0.837 115 D CB -0.037 40.781 40.800 0.030 0.000 0.948 115 D HN 0.401 nan 8.370 nan 0.000 0.507 116 S N -2.167 113.550 115.700 0.028 0.000 2.595 116 S HA 0.268 4.735 4.470 -0.004 0.000 0.270 116 S C 0.437 175.056 174.600 0.031 0.000 1.145 116 S CA -0.823 57.393 58.200 0.026 0.000 0.825 116 S CB 1.338 64.553 63.200 0.026 0.000 1.107 116 S HN -0.147 nan 8.310 nan 0.000 0.461 117 E N 0.529 120.746 120.200 0.028 0.000 2.038 117 E HA -0.192 4.155 4.350 -0.004 0.000 0.195 117 E C 0.828 177.448 176.600 0.035 0.000 1.000 117 E CA 2.108 58.527 56.400 0.031 0.000 0.803 117 E CB -0.104 29.612 29.700 0.027 0.000 0.750 117 E HN 0.641 nan 8.360 nan 0.000 0.448 118 D N -0.410 120.007 120.400 0.029 0.000 2.084 118 D HA -0.127 4.510 4.640 -0.004 0.000 0.196 118 D C 2.221 178.541 176.300 0.033 0.000 0.985 118 D CA 1.577 55.593 54.000 0.027 0.000 0.826 118 D CB -0.521 40.290 40.800 0.018 0.000 0.978 118 D HN 0.148 nan 8.370 nan 0.000 0.456 119 S N 1.130 116.850 115.700 0.034 0.000 2.387 119 S HA -0.180 4.288 4.470 -0.004 0.000 0.230 119 S C 2.185 176.824 174.600 0.066 0.000 1.035 119 S CA 1.529 59.753 58.200 0.040 0.000 1.014 119 S CB -0.421 62.807 63.200 0.048 0.000 0.836 119 S HN 0.254 nan 8.310 nan 0.000 0.466 120 A N 1.637 124.500 122.820 0.072 0.000 1.858 120 A HA 0.039 4.356 4.320 -0.004 0.000 0.216 120 A C 2.482 180.125 177.584 0.098 0.000 1.190 120 A CA 1.825 53.918 52.037 0.093 0.000 0.617 120 A CB -1.220 17.823 19.000 0.072 0.000 0.827 120 A HN 0.500 nan 8.150 nan 0.000 0.443 121 V N 0.620 120.578 119.914 0.073 0.000 2.343 121 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 121 V C 2.392 178.532 176.094 0.077 0.000 1.051 121 V CA 2.335 64.677 62.300 0.072 0.000 1.036 121 V CB -0.852 31.002 31.823 0.051 0.000 0.654 121 V HN 0.662 nan 8.190 nan 0.000 0.451 122 D N 0.522 120.957 120.400 0.058 0.000 2.088 122 D HA -0.210 4.427 4.640 -0.004 0.000 0.191 122 D C 2.162 178.501 176.300 0.066 0.000 0.992 122 D CA 1.929 55.954 54.000 0.041 0.000 0.831 122 D CB -0.204 40.603 40.800 0.012 0.000 0.973 122 D HN 0.534 nan 8.370 nan 0.000 0.447 123 E N -0.203 120.052 120.200 0.090 0.000 2.147 123 E HA -0.189 4.158 4.350 -0.004 0.000 0.199 123 E C 2.396 179.205 176.600 0.349 0.000 1.005 123 E CA 0.849 57.363 56.400 0.190 0.000 0.810 123 E CB -0.159 29.671 29.700 0.217 0.000 0.736 123 E HN 0.447 nan 8.360 nan 0.000 0.460 124 I N 0.985 121.734 120.570 0.298 0.000 2.361 124 I HA -0.259 3.908 4.170 -0.004 0.000 0.251 124 I C 2.520 178.844 176.117 0.346 0.000 1.133 124 I CA 1.293 62.816 61.300 0.371 0.000 1.413 124 I CB -0.385 37.754 38.000 0.231 0.000 1.073 124 I HN 0.170 nan 8.210 nan 0.000 0.424 125 S N 0.830 116.645 115.700 0.190 0.000 2.414 125 S HA -0.027 4.441 4.470 -0.004 0.000 0.227 125 S C 1.941 176.572 174.600 0.051 0.000 1.022 125 S CA 0.387 58.663 58.200 0.127 0.000 0.958 125 S CB -0.614 62.627 63.200 0.069 0.000 0.797 125 S HN 0.369 nan 8.310 nan 0.000 0.493 126 I N 0.034 120.584 120.570 -0.034 0.000 2.127 126 I HA -0.181 3.987 4.170 -0.004 0.000 0.241 126 I C 2.270 178.150 176.117 -0.395 0.000 1.075 126 I CA 1.754 62.881 61.300 -0.289 0.000 1.334 126 I CB -0.411 37.298 38.000 -0.485 0.000 1.040 126 I HN 0.372 nan 8.210 nan 0.000 0.405 127 W N -0.559 120.725 121.300 -0.026 0.000 2.737 127 W HA 0.100 4.761 4.660 0.001 0.000 0.262 127 W C 0.508 176.694 176.519 -0.555 0.000 1.282 127 W CA -0.159 57.034 57.345 -0.254 0.000 1.386 127 W CB 0.037 29.325 29.460 -0.287 0.000 1.099 127 W HN -0.104 nan 8.180 nan 0.000 0.621 128 F N 0.762 120.882 119.950 0.283 0.000 2.564 128 F HA 0.296 4.820 4.527 -0.005 0.000 0.329 128 F C -1.658 174.210 175.800 0.114 0.000 1.458 128 F CA -2.104 56.012 58.000 0.192 0.000 1.117 128 F CB 0.496 39.598 39.000 0.169 0.000 1.383 128 F HN -0.279 nan 8.300 nan 0.000 0.571 129 P HA -0.151 nan 4.420 nan 0.000 0.219 129 P C 0.219 177.582 177.300 0.104 0.000 1.150 129 P CA 1.134 64.294 63.100 0.101 0.000 0.814 129 P CB 0.078 31.801 31.700 0.039 0.000 0.787 130 E N 0.677 120.950 120.200 0.121 0.000 3.400 130 E HA 0.198 4.545 4.350 -0.004 0.000 0.290 130 E C 0.492 177.158 176.600 0.109 0.000 1.464 130 E CA 0.180 56.641 56.400 0.102 0.000 1.555 130 E CB -1.337 28.425 29.700 0.104 0.000 1.262 130 E HN 0.132 nan 8.360 nan 0.000 0.452 131 T N 0.000 114.615 114.554 0.102 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.151 62.100 0.085 0.000 1.349 131 T CB 0.000 68.921 68.868 0.088 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658