REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fbf_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 1 L N 1.657 122.906 121.223 0.044 0.000 2.615 1 L HA 0.176 4.515 4.340 -0.002 0.000 0.284 1 L C 0.334 177.245 176.870 0.067 0.000 1.237 1 L CA 0.912 55.788 54.840 0.060 0.000 0.905 1 L CB 0.038 42.126 42.059 0.048 0.000 1.149 1 L HN 0.517 nan 8.230 nan 0.000 0.499 2 Q N 3.432 123.287 119.800 0.092 0.000 2.495 2 Q HA 0.575 4.913 4.340 -0.002 0.000 0.287 2 Q C -1.127 174.929 176.000 0.093 0.000 1.078 2 Q CA -1.059 54.793 55.803 0.081 0.000 0.793 2 Q CB 3.019 31.803 28.738 0.076 0.000 1.459 2 Q HN 0.515 nan 8.270 nan 0.000 0.422 3 R N 0.400 120.944 120.500 0.072 0.000 2.637 3 R HA 0.668 5.006 4.340 -0.002 0.000 0.291 3 R C -0.751 175.587 176.300 0.064 0.000 0.963 3 R CA -0.633 55.509 56.100 0.071 0.000 0.901 3 R CB 2.209 32.535 30.300 0.045 0.000 1.160 3 R HN 0.557 nan 8.270 nan 0.000 0.457 4 T N 1.194 115.790 114.554 0.070 0.000 2.883 4 T HA 0.486 4.834 4.350 -0.002 0.000 0.296 4 T C -1.519 173.243 174.700 0.103 0.000 1.117 4 T CA -0.692 61.450 62.100 0.070 0.000 1.006 4 T CB 1.604 70.483 68.868 0.018 0.000 1.191 4 T HN 0.397 nan 8.240 nan 0.000 0.508 5 L N 3.873 125.181 121.223 0.141 0.000 2.282 5 L HA 0.813 5.152 4.340 -0.002 0.000 0.288 5 L C -1.083 175.902 176.870 0.192 0.000 1.033 5 L CA -0.327 54.623 54.840 0.184 0.000 0.807 5 L CB 1.198 43.427 42.059 0.284 0.000 1.209 5 L HN 0.448 nan 8.230 nan 0.000 0.423 6 V N 6.245 126.244 119.914 0.142 0.000 2.513 6 V HA 0.487 4.606 4.120 -0.002 0.000 0.299 6 V C -0.247 175.865 176.094 0.029 0.000 1.035 6 V CA -0.588 61.797 62.300 0.143 0.000 0.889 6 V CB 1.917 33.883 31.823 0.238 0.000 0.988 6 V HN 0.596 nan 8.190 nan 0.000 0.440 7 L N 5.271 126.515 121.223 0.036 0.000 2.333 7 L HA 0.560 4.899 4.340 -0.002 0.000 0.280 7 L C -0.783 176.085 176.870 -0.004 0.000 1.004 7 L CA -0.707 54.058 54.840 -0.125 0.000 0.820 7 L CB 1.882 43.748 42.059 -0.322 0.000 1.247 7 L HN 0.389 nan 8.230 nan 0.000 0.416 8 I N 3.477 124.051 120.570 0.006 0.000 2.337 8 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 8 I C 0.477 176.651 176.117 0.094 0.000 1.046 8 I CA -0.315 61.010 61.300 0.041 0.000 1.324 8 I CB 0.657 38.660 38.000 0.005 0.000 1.409 8 I HN 0.584 nan 8.210 nan 0.000 0.494 9 K N 7.549 128.004 120.400 0.092 0.000 2.107 9 K HA 0.273 4.592 4.320 -0.002 0.000 0.251 9 K C -1.539 175.156 176.600 0.158 0.000 1.012 9 K CA -1.361 54.975 56.287 0.082 0.000 0.920 9 K CB 0.358 32.958 32.500 0.168 0.000 1.033 9 K HN 0.179 nan 8.250 nan 0.000 0.478 10 P HA -0.215 nan 4.420 nan 0.000 0.219 10 P C 0.531 177.964 177.300 0.221 0.000 1.146 10 P CA 1.358 64.490 63.100 0.053 0.000 0.808 10 P CB 0.051 31.560 31.700 -0.318 0.000 0.779 11 D N -0.261 120.315 120.400 0.293 0.000 2.178 11 D HA -0.127 4.512 4.640 -0.002 0.000 0.202 11 D C 1.745 178.148 176.300 0.172 0.000 0.974 11 D CA 1.381 55.554 54.000 0.288 0.000 0.841 11 D CB -1.033 39.964 40.800 0.328 0.000 0.953 11 D HN 0.110 nan 8.370 nan 0.000 0.478 12 A N 0.056 122.951 122.820 0.124 0.000 1.933 12 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 12 A C 2.045 179.579 177.584 -0.083 0.000 1.175 12 A CA 0.842 52.864 52.037 -0.025 0.000 0.628 12 A CB -0.985 17.935 19.000 -0.133 0.000 0.814 12 A HN 0.206 nan 8.150 nan 0.000 0.444 13 F N -0.332 119.656 119.950 0.063 0.000 2.128 13 F HA -0.065 4.465 4.527 0.005 0.000 0.295 13 F C 2.469 178.305 175.800 0.060 0.000 1.100 13 F CA 1.463 59.504 58.000 0.069 0.000 1.260 13 F CB -0.213 38.834 39.000 0.078 0.000 1.009 13 F HN 0.211 nan 8.300 nan 0.000 0.476 14 E N 0.646 120.995 120.200 0.247 0.000 2.118 14 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 14 E C 1.807 178.471 176.600 0.106 0.000 0.992 14 E CA 1.191 57.685 56.400 0.156 0.000 0.804 14 E CB -0.047 29.739 29.700 0.144 0.000 0.741 14 E HN 0.390 nan 8.360 nan 0.000 0.458 15 R N -0.601 119.952 120.500 0.087 0.000 2.334 15 R HA 0.136 4.475 4.340 -0.002 0.000 0.216 15 R C 0.359 176.676 176.300 0.028 0.000 0.905 15 R CA 0.275 56.405 56.100 0.051 0.000 1.064 15 R CB 0.490 30.815 30.300 0.043 0.000 1.046 15 R HN -0.084 nan 8.270 nan 0.000 0.508 16 S N 0.574 116.290 115.700 0.026 0.000 3.641 16 S HA -0.127 4.341 4.470 -0.002 0.000 0.346 16 S C 0.378 174.958 174.600 -0.035 0.000 1.074 16 S CA 0.452 58.652 58.200 -0.001 0.000 1.026 16 S CB -1.220 61.990 63.200 0.017 0.000 0.908 16 S HN 0.385 nan 8.310 nan 0.000 0.479 17 L N -0.413 120.772 121.223 -0.063 0.000 2.857 17 L HA 0.183 4.521 4.340 -0.002 0.000 0.249 17 L C 1.841 178.646 176.870 -0.108 0.000 1.172 17 L CA -0.101 54.701 54.840 -0.063 0.000 0.980 17 L CB 0.236 42.272 42.059 -0.037 0.000 1.299 17 L HN 0.285 nan 8.230 nan 0.000 0.535 18 V N 0.714 120.513 119.914 -0.192 0.000 2.255 18 V HA -0.354 3.765 4.120 -0.002 0.000 0.247 18 V C 2.737 178.762 176.094 -0.114 0.000 1.051 18 V CA 2.325 64.474 62.300 -0.251 0.000 1.018 18 V CB -0.739 30.831 31.823 -0.422 0.000 0.641 18 V HN 0.578 nan 8.190 nan 0.000 0.445 19 A N -0.277 122.498 122.820 -0.075 0.000 1.930 19 A HA -0.234 4.084 4.320 -0.002 0.000 0.217 19 A C 2.187 179.758 177.584 -0.020 0.000 1.175 19 A CA 1.929 53.948 52.037 -0.031 0.000 0.627 19 A CB -0.495 18.493 19.000 -0.020 0.000 0.815 19 A HN 0.614 nan 8.150 nan 0.000 0.443 20 E N 0.449 120.632 120.200 -0.028 0.000 2.031 20 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 20 E C 1.687 178.277 176.600 -0.017 0.000 0.994 20 E CA 1.698 58.087 56.400 -0.019 0.000 0.800 20 E CB -0.401 29.287 29.700 -0.021 0.000 0.752 20 E HN 0.625 nan 8.360 nan 0.000 0.447 21 I N -0.012 120.543 120.570 -0.025 0.000 2.099 21 I HA -0.320 3.848 4.170 -0.002 0.000 0.239 21 I C 2.632 178.749 176.117 -0.000 0.000 1.066 21 I CA 1.569 62.859 61.300 -0.016 0.000 1.324 21 I CB -0.325 37.662 38.000 -0.021 0.000 1.037 21 I HN 0.225 nan 8.210 nan 0.000 0.401 22 M N 0.294 119.907 119.600 0.021 0.000 2.202 22 M HA -0.154 4.324 4.480 -0.002 0.000 0.262 22 M C 2.293 178.619 176.300 0.044 0.000 1.063 22 M CA 1.925 57.269 55.300 0.073 0.000 1.097 22 M CB -0.789 31.870 32.600 0.099 0.000 1.382 22 M HN 0.427 nan 8.290 nan 0.000 0.413 23 G N 0.102 108.914 108.800 0.020 0.000 2.408 23 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.217 23 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.217 23 G C 1.645 176.547 174.900 0.002 0.000 1.150 23 G CA 0.466 45.574 45.100 0.014 0.000 0.776 23 G HN 0.393 nan 8.290 nan 0.000 0.542 24 R N -0.180 120.315 120.500 -0.008 0.000 2.092 24 R HA 0.081 4.419 4.340 -0.002 0.000 0.231 24 R C 2.517 178.804 176.300 -0.021 0.000 1.119 24 R CA 0.975 57.067 56.100 -0.013 0.000 0.970 24 R CB -0.333 29.956 30.300 -0.018 0.000 0.864 24 R HN 0.398 nan 8.270 nan 0.000 0.440 25 I N 0.364 120.895 120.570 -0.065 0.000 2.439 25 I HA -0.191 3.978 4.170 -0.002 0.000 0.251 25 I C 2.481 178.569 176.117 -0.049 0.000 1.139 25 I CA 1.051 62.264 61.300 -0.144 0.000 1.438 25 I CB -0.224 37.490 38.000 -0.476 0.000 1.085 25 I HN 0.234 nan 8.210 nan 0.000 0.427 26 E N 1.585 121.775 120.200 -0.016 0.000 2.106 26 E HA -0.196 4.152 4.350 -0.002 0.000 0.192 26 E C 1.999 178.606 176.600 0.012 0.000 0.984 26 E CA 0.979 57.397 56.400 0.029 0.000 0.806 26 E CB 0.182 29.914 29.700 0.054 0.000 0.750 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 K N 0.262 120.665 120.400 0.005 0.000 2.365 27 K HA -0.077 4.241 4.320 -0.002 0.000 0.199 27 K C 1.747 178.335 176.600 -0.020 0.000 1.045 27 K CA 0.542 56.825 56.287 -0.007 0.000 0.962 27 K CB 0.082 32.579 32.500 -0.005 0.000 0.759 27 K HN -0.049 nan 8.250 nan 0.000 0.469 28 K N 0.930 121.329 120.400 -0.002 0.000 2.417 28 K HA 0.001 4.319 4.320 -0.002 0.000 0.196 28 K C -0.086 176.377 176.600 -0.229 0.000 1.023 28 K CA 0.116 56.383 56.287 -0.034 0.000 1.122 28 K CB -0.023 32.545 32.500 0.113 0.000 0.850 28 K HN 0.136 nan 8.250 nan 0.000 0.521 29 N N -0.401 118.193 118.700 -0.178 0.000 2.869 29 N HA -0.165 4.574 4.740 -0.002 0.000 0.249 29 N C -1.185 174.104 175.510 -0.368 0.000 1.104 29 N CA -0.106 52.796 53.050 -0.246 0.000 0.760 29 N CB -0.942 37.384 38.487 -0.268 0.000 1.108 29 N HN 0.019 nan 8.380 nan 0.000 0.555 30 F N 1.239 121.151 119.950 -0.063 0.000 2.379 30 F HA 0.463 4.985 4.527 -0.008 0.000 0.332 30 F C 0.901 176.742 175.800 0.068 0.000 1.096 30 F CA -0.137 57.840 58.000 -0.040 0.000 1.105 30 F CB 0.929 39.821 39.000 -0.181 0.000 1.189 30 F HN -0.242 nan 8.300 nan 0.000 0.515 31 K N 3.273 123.876 120.400 0.338 0.000 2.207 31 K HA 0.492 4.811 4.320 -0.002 0.000 0.255 31 K C -0.692 176.100 176.600 0.319 0.000 0.941 31 K CA -0.617 55.831 56.287 0.268 0.000 0.825 31 K CB 2.373 34.955 32.500 0.136 0.000 1.119 31 K HN 0.546 nan 8.250 nan 0.000 0.430 32 I N 2.386 123.069 120.570 0.189 0.000 2.452 32 I HA -0.044 4.125 4.170 -0.002 0.000 0.287 32 I C 1.360 177.451 176.117 -0.043 0.000 1.079 32 I CA -0.159 61.126 61.300 -0.024 0.000 1.387 32 I CB 0.682 38.653 38.000 -0.049 0.000 1.404 32 I HN 0.290 nan 8.210 nan 0.000 0.522 33 V N 4.152 124.000 119.914 -0.109 0.000 2.672 33 V HA 0.075 4.194 4.120 -0.002 0.000 0.242 33 V C 0.774 176.762 176.094 -0.178 0.000 1.059 33 V CA 1.008 63.242 62.300 -0.110 0.000 1.081 33 V CB 0.386 32.146 31.823 -0.106 0.000 0.752 33 V HN 0.736 nan 8.190 nan 0.000 0.472 34 S N -0.337 115.178 115.700 -0.309 0.000 2.627 34 S HA 0.821 5.289 4.470 -0.002 0.000 0.283 34 S C -0.811 173.654 174.600 -0.226 0.000 1.127 34 S CA -0.387 57.587 58.200 -0.378 0.000 0.863 34 S CB 2.584 65.201 63.200 -0.971 0.000 1.121 34 S HN 0.298 nan 8.310 nan 0.000 0.479 35 M N 1.895 121.551 119.600 0.092 0.000 2.389 35 M HA 0.423 4.902 4.480 -0.002 0.000 0.291 35 M C -2.519 173.956 176.300 0.292 0.000 1.128 35 M CA -0.293 55.151 55.300 0.240 0.000 0.942 35 M CB 1.545 34.183 32.600 0.064 0.000 1.783 35 M HN 0.612 nan 8.290 nan 0.000 0.501 36 K N 3.360 123.914 120.400 0.257 0.000 2.468 36 K HA 0.495 4.814 4.320 -0.002 0.000 0.252 36 K C -1.869 174.707 176.600 -0.041 0.000 0.932 36 K CA -0.566 55.705 56.287 -0.026 0.000 0.794 36 K CB 2.876 35.202 32.500 -0.290 0.000 1.241 36 K HN 0.569 nan 8.250 nan 0.000 0.428 37 F N 2.672 122.467 119.950 -0.259 0.000 2.410 37 F HA 0.447 4.972 4.527 -0.003 0.000 0.349 37 F C -1.354 174.242 175.800 -0.339 0.000 1.117 37 F CA -0.515 57.395 58.000 -0.151 0.000 1.104 37 F CB 0.638 39.600 39.000 -0.062 0.000 1.122 37 F HN 0.453 nan 8.300 nan 0.000 0.483 38 W N 5.577 126.384 121.300 -0.822 0.000 2.362 38 W HA 0.340 4.997 4.660 -0.004 0.000 0.316 38 W C 1.049 176.943 176.519 -1.043 0.000 1.024 38 W CA -0.657 56.284 57.345 -0.673 0.000 1.270 38 W CB 1.388 30.643 29.460 -0.341 0.000 1.273 38 W HN 0.635 nan 8.180 nan 0.000 0.424 39 S N 1.205 116.526 115.700 -0.632 0.000 2.399 39 S HA -0.118 4.350 4.470 -0.002 0.000 0.231 39 S C 0.583 175.025 174.600 -0.263 0.000 1.022 39 S CA 0.888 58.835 58.200 -0.421 0.000 0.983 39 S CB 0.126 63.294 63.200 -0.054 0.000 0.803 39 S HN 0.483 nan 8.310 nan 0.000 0.480 40 K N 0.544 120.862 120.400 -0.136 0.000 2.581 40 K HA 0.591 4.910 4.320 -0.002 0.000 0.249 40 K C -1.433 175.155 176.600 -0.020 0.000 0.966 40 K CA -0.459 55.768 56.287 -0.099 0.000 0.811 40 K CB 1.874 34.334 32.500 -0.068 0.000 1.223 40 K HN 0.225 nan 8.250 nan 0.000 0.438 41 A N 4.908 127.671 122.820 -0.095 0.000 2.401 41 A HA 0.409 4.728 4.320 -0.002 0.000 0.259 41 A C -2.336 175.153 177.584 -0.158 0.000 1.103 41 A CA -1.153 50.776 52.037 -0.180 0.000 0.789 41 A CB -0.219 18.604 19.000 -0.295 0.000 1.035 41 A HN 0.457 nan 8.150 nan 0.000 0.491 42 P HA 0.047 nan 4.420 nan 0.000 0.265 42 P C 0.842 178.036 177.300 -0.177 0.000 1.187 42 P CA -0.052 62.965 63.100 -0.139 0.000 0.766 42 P CB 0.466 32.083 31.700 -0.139 0.000 0.820 43 R N 3.671 124.100 120.500 -0.119 0.000 2.092 43 R HA -0.160 4.179 4.340 -0.002 0.000 0.231 43 R C 1.809 178.044 176.300 -0.108 0.000 1.119 43 R CA 1.612 57.649 56.100 -0.105 0.000 0.970 43 R CB -0.307 29.950 30.300 -0.071 0.000 0.864 43 R HN 0.586 nan 8.270 nan 0.000 0.440 44 N N 0.471 119.102 118.700 -0.115 0.000 2.309 44 N HA -0.173 4.566 4.740 -0.002 0.000 0.182 44 N C 1.680 177.079 175.510 -0.184 0.000 1.018 44 N CA 0.852 53.840 53.050 -0.105 0.000 0.876 44 N CB -0.234 38.199 38.487 -0.091 0.000 0.972 44 N HN 0.134 nan 8.380 nan 0.000 0.434 45 L N 1.432 122.459 121.223 -0.326 0.000 2.017 45 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 45 L C 2.501 179.071 176.870 -0.500 0.000 1.073 45 L CA 1.033 55.510 54.840 -0.605 0.000 0.745 45 L CB -0.690 40.780 42.059 -0.981 0.000 0.894 45 L HN 0.109 nan 8.230 nan 0.000 0.432 46 I N -0.592 119.812 120.570 -0.276 0.000 2.163 46 I HA -0.295 3.873 4.170 -0.002 0.000 0.243 46 I C 2.457 178.647 176.117 0.122 0.000 1.085 46 I CA 1.394 62.685 61.300 -0.016 0.000 1.347 46 I CB -1.055 36.946 38.000 0.002 0.000 1.044 46 I HN 0.417 nan 8.210 nan 0.000 0.408 47 E N 0.232 120.476 120.200 0.074 0.000 2.072 47 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 47 E C 2.248 178.984 176.600 0.228 0.000 0.985 47 E CA 0.932 57.477 56.400 0.241 0.000 0.801 47 E CB -0.023 29.800 29.700 0.205 0.000 0.750 47 E HN 0.510 nan 8.360 nan 0.000 0.452 48 Q N -0.420 119.409 119.800 0.049 0.000 2.030 48 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 48 Q C 2.127 178.136 176.000 0.014 0.000 0.986 48 Q CA 1.824 57.623 55.803 -0.007 0.000 0.843 48 Q CB -0.266 28.395 28.738 -0.128 0.000 0.904 48 Q HN 0.402 nan 8.270 nan 0.000 0.420 49 H N -1.003 117.988 119.070 -0.131 0.000 2.422 49 H HA -0.164 4.391 4.556 -0.003 0.000 0.298 49 H C 0.489 175.720 175.328 -0.161 0.000 1.098 49 H CA 1.568 57.513 56.048 -0.172 0.000 1.315 49 H CB 0.086 29.743 29.762 -0.174 0.000 1.382 49 H HN 0.281 nan 8.280 nan 0.000 0.523 50 Y N 0.636 121.082 120.300 0.243 0.000 2.658 50 Y HA 0.092 4.640 4.550 -0.003 0.000 0.276 50 Y C 1.825 177.948 175.900 0.371 0.000 1.167 50 Y CA -0.432 57.873 58.100 0.341 0.000 1.230 50 Y CB 0.365 39.059 38.460 0.390 0.000 1.144 50 Y HN 0.287 nan 8.280 nan 0.000 0.529 51 K N 0.344 120.917 120.400 0.288 0.000 2.103 51 K HA -0.245 4.073 4.320 -0.002 0.000 0.207 51 K C 0.733 177.353 176.600 0.033 0.000 1.048 51 K CA 2.132 58.490 56.287 0.117 0.000 0.930 51 K CB -0.377 32.146 32.500 0.037 0.000 0.716 51 K HN 0.438 nan 8.250 nan 0.000 0.444 52 E N 0.252 120.491 120.200 0.064 0.000 2.455 52 E HA -0.142 4.206 4.350 -0.002 0.000 0.202 52 E C 1.148 177.662 176.600 -0.143 0.000 1.045 52 E CA 0.639 57.007 56.400 -0.052 0.000 0.872 52 E CB -0.136 29.520 29.700 -0.074 0.000 0.792 52 E HN 0.521 nan 8.360 nan 0.000 0.542 53 H N -0.842 118.257 119.070 0.049 0.000 2.755 53 H HA 0.135 4.690 4.556 -0.002 0.000 0.273 53 H C 1.877 177.027 175.328 -0.296 0.000 1.055 53 H CA 0.667 56.750 56.048 0.059 0.000 1.191 53 H CB 0.747 30.742 29.762 0.389 0.000 1.536 53 H HN 0.169 nan 8.280 nan 0.000 0.529 54 S N 0.667 116.021 115.700 -0.576 0.000 2.442 54 S HA -0.115 4.353 4.470 -0.002 0.000 0.236 54 S C 1.435 175.609 174.600 -0.710 0.000 1.007 54 S CA 0.991 58.388 58.200 -1.339 0.000 0.965 54 S CB 0.106 62.761 63.200 -0.908 0.000 0.773 54 S HN 0.253 nan 8.310 nan 0.000 0.504 55 E N 0.845 120.819 120.200 -0.375 0.000 2.447 55 E HA 0.191 4.539 4.350 -0.002 0.000 0.195 55 E C 0.388 176.868 176.600 -0.200 0.000 1.028 55 E CA 0.181 56.443 56.400 -0.231 0.000 0.876 55 E CB -0.188 29.412 29.700 -0.167 0.000 0.885 55 E HN 0.578 nan 8.360 nan 0.000 0.500 56 Q N 0.593 120.231 119.800 -0.271 0.000 2.454 56 Q HA 0.078 4.417 4.340 -0.002 0.000 0.247 56 Q C 1.509 177.334 176.000 -0.292 0.000 1.028 56 Q CA 0.195 55.762 55.803 -0.394 0.000 0.910 56 Q CB 0.737 28.908 28.738 -0.945 0.000 1.276 56 Q HN 0.124 nan 8.270 nan 0.000 0.489 57 S N 0.503 116.063 115.700 -0.233 0.000 2.383 57 S HA -0.201 4.268 4.470 -0.002 0.000 0.227 57 S C 1.662 176.253 174.600 -0.017 0.000 1.026 57 S CA 1.583 59.739 58.200 -0.073 0.000 0.981 57 S CB -0.644 62.554 63.200 -0.003 0.000 0.818 57 S HN 0.686 nan 8.310 nan 0.000 0.472 58 Y N 0.106 120.455 120.300 0.081 0.000 2.616 58 Y HA 0.319 4.869 4.550 -0.001 0.000 0.296 58 Y C 1.747 177.680 175.900 0.055 0.000 1.154 58 Y CA -0.855 57.271 58.100 0.045 0.000 1.325 58 Y CB -1.102 37.364 38.460 0.010 0.000 1.007 58 Y HN 0.242 nan 8.280 nan 0.000 0.542 59 F N 2.040 121.928 119.950 -0.104 0.000 2.091 59 F HA -0.278 4.247 4.527 -0.002 0.000 0.299 59 F C 1.931 177.749 175.800 0.030 0.000 1.103 59 F CA 2.053 60.039 58.000 -0.023 0.000 1.228 59 F CB -0.222 38.732 39.000 -0.076 0.000 0.984 59 F HN 0.073 nan 8.300 nan 0.000 0.477 60 N N 0.548 119.202 118.700 -0.077 0.000 2.135 60 N HA -0.160 4.578 4.740 -0.002 0.000 0.186 60 N C 1.408 176.842 175.510 -0.128 0.000 1.027 60 N CA 1.581 54.535 53.050 -0.161 0.000 0.849 60 N CB -0.636 37.844 38.487 -0.011 0.000 1.002 60 N HN 0.349 nan 8.380 nan 0.000 0.425 61 D N 1.083 121.461 120.400 -0.037 0.000 2.144 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 61 D C 2.078 178.375 176.300 -0.004 0.000 0.984 61 D CA 0.348 54.344 54.000 -0.007 0.000 0.834 61 D CB -0.328 40.483 40.800 0.018 0.000 0.955 61 D HN 0.140 nan 8.370 nan 0.000 0.465 62 L N 0.717 121.915 121.223 -0.041 0.000 2.012 62 L HA -0.165 4.173 4.340 -0.002 0.000 0.210 62 L C 2.159 178.986 176.870 -0.072 0.000 1.073 62 L CA 1.696 56.497 54.840 -0.065 0.000 0.748 62 L CB -0.751 41.200 42.059 -0.179 0.000 0.891 62 L HN 0.033 nan 8.230 nan 0.000 0.431 63 C N 0.011 119.175 119.300 -0.226 0.000 2.440 63 C HA -0.107 4.351 4.460 -0.002 0.000 0.278 63 C C 2.348 177.273 174.990 -0.109 0.000 1.295 63 C CA 0.705 59.600 59.018 -0.205 0.000 1.738 63 C CB -1.155 26.353 27.740 -0.388 0.000 1.987 63 C HN 0.606 nan 8.230 nan 0.000 0.492 64 D N 0.086 120.443 120.400 -0.073 0.000 2.117 64 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 64 D C 1.754 178.063 176.300 0.015 0.000 0.982 64 D CA 1.022 55.005 54.000 -0.030 0.000 0.828 64 D CB -0.571 40.223 40.800 -0.010 0.000 0.967 64 D HN 0.568 nan 8.370 nan 0.000 0.464 65 F N 1.062 120.969 119.950 -0.071 0.000 2.095 65 F HA -0.203 4.321 4.527 -0.004 0.000 0.298 65 F C 2.100 177.877 175.800 -0.039 0.000 1.104 65 F CA 1.176 59.147 58.000 -0.050 0.000 1.232 65 F CB -0.050 38.917 39.000 -0.054 0.000 0.987 65 F HN -0.196 nan 8.300 nan 0.000 0.475 66 M N -0.200 119.201 119.600 -0.333 0.000 2.549 66 M HA -0.062 4.417 4.480 -0.002 0.000 0.260 66 M C 1.632 177.738 176.300 -0.323 0.000 1.076 66 M CA 0.679 55.728 55.300 -0.417 0.000 1.090 66 M CB -0.721 31.822 32.600 -0.095 0.000 1.418 66 M HN 0.164 nan 8.290 nan 0.000 0.486 67 V N -0.095 119.676 119.914 -0.238 0.000 3.578 67 V HA 0.009 4.128 4.120 -0.002 0.000 0.290 67 V C 1.871 177.867 176.094 -0.163 0.000 1.376 67 V CA 0.866 63.061 62.300 -0.175 0.000 1.083 67 V CB 0.059 31.811 31.823 -0.119 0.000 0.911 67 V HN 0.514 nan 8.190 nan 0.000 0.433 68 S N -0.596 114.984 115.700 -0.200 0.000 2.603 68 S HA 0.380 4.848 4.470 -0.002 0.000 0.220 68 S C 0.794 175.321 174.600 -0.122 0.000 0.967 68 S CA 0.528 58.656 58.200 -0.120 0.000 0.920 68 S CB 0.404 63.574 63.200 -0.050 0.000 0.773 68 S HN 0.625 nan 8.310 nan 0.000 0.529 69 G N 0.428 109.115 108.800 -0.188 0.000 2.554 69 G HA2 0.552 4.510 3.960 -0.002 0.000 0.306 69 G HA3 0.552 4.510 3.960 -0.002 0.000 0.306 69 G C -3.567 171.158 174.900 -0.292 0.000 1.320 69 G CA -1.228 43.764 45.100 -0.180 0.000 0.800 69 G HN 0.068 nan 8.290 nan 0.000 0.481 70 P HA 0.437 nan 4.420 nan 0.000 0.269 70 P C -0.286 176.635 177.300 -0.631 0.000 1.215 70 P CA -0.020 62.597 63.100 -0.805 0.000 0.780 70 P CB 0.778 31.623 31.700 -1.425 0.000 0.898 71 I N -1.389 118.918 120.570 -0.439 0.000 2.969 71 I HA 0.630 4.799 4.170 -0.002 0.000 0.307 71 I C -1.316 174.853 176.117 0.086 0.000 1.149 71 I CA -1.228 60.043 61.300 -0.049 0.000 1.008 71 I CB 2.225 40.109 38.000 -0.192 0.000 1.232 71 I HN 0.085 nan 8.210 nan 0.000 0.435 72 I N 3.374 124.092 120.570 0.246 0.000 2.465 72 I HA 0.402 4.571 4.170 -0.002 0.000 0.291 72 I C -0.303 175.831 176.117 0.028 0.000 1.014 72 I CA -0.565 60.878 61.300 0.238 0.000 1.093 72 I CB 2.253 40.450 38.000 0.328 0.000 1.267 72 I HN 0.784 nan 8.210 nan 0.000 0.431 73 S N 7.059 122.788 115.700 0.049 0.000 2.462 73 S HA 0.807 5.275 4.470 -0.002 0.000 0.294 73 S C -0.695 174.019 174.600 0.190 0.000 1.144 73 S CA -0.637 57.502 58.200 -0.103 0.000 1.088 73 S CB 1.394 64.380 63.200 -0.356 0.000 1.009 73 S HN 0.466 nan 8.310 nan 0.000 0.484 74 I N 2.219 122.839 120.570 0.082 0.000 2.619 74 I HA 0.374 4.543 4.170 -0.002 0.000 0.292 74 I C -1.102 174.917 176.117 -0.163 0.000 1.100 74 I CA -1.174 60.075 61.300 -0.086 0.000 1.043 74 I CB 2.466 40.233 38.000 -0.388 0.000 1.239 74 I HN 0.406 nan 8.210 nan 0.000 0.420 75 V N 6.188 125.914 119.914 -0.313 0.000 2.333 75 V HA 0.327 4.445 4.120 -0.002 0.000 0.274 75 V C -0.699 175.234 176.094 -0.268 0.000 1.028 75 V CA -0.447 61.699 62.300 -0.256 0.000 0.851 75 V CB 0.618 32.233 31.823 -0.346 0.000 1.000 75 V HN 0.436 nan 8.190 nan 0.000 0.456 76 Y N 3.006 123.294 120.300 -0.021 0.000 2.334 76 Y HA 0.517 5.066 4.550 -0.001 0.000 0.328 76 Y C 0.501 176.425 175.900 0.040 0.000 1.130 76 Y CA -0.325 57.781 58.100 0.009 0.000 1.163 76 Y CB 1.568 40.008 38.460 -0.033 0.000 1.207 76 Y HN 0.615 nan 8.280 nan 0.000 0.471 77 E N 1.719 122.101 120.200 0.303 0.000 2.248 77 E HA 0.711 5.059 4.350 -0.002 0.000 0.267 77 E C -0.845 175.958 176.600 0.338 0.000 0.877 77 E CA -0.656 55.884 56.400 0.234 0.000 0.759 77 E CB 1.731 31.509 29.700 0.131 0.000 1.182 77 E HN 0.852 nan 8.360 nan 0.000 0.418 78 G N 1.503 110.506 108.800 0.339 0.000 2.356 78 G HA2 0.174 4.132 3.960 -0.002 0.000 0.294 78 G HA3 0.174 4.132 3.960 -0.002 0.000 0.294 78 G C -1.048 173.998 174.900 0.242 0.000 1.423 78 G CA -0.788 44.482 45.100 0.283 0.000 0.806 78 G HN 0.390 nan 8.290 nan 0.000 0.527 79 T N 0.986 115.596 114.554 0.094 0.000 2.829 79 T HA 0.335 4.684 4.350 -0.002 0.000 0.293 79 T C 0.627 175.438 174.700 0.185 0.000 0.970 79 T CA 1.624 63.778 62.100 0.091 0.000 1.168 79 T CB 0.686 69.559 68.868 0.009 0.000 0.911 79 T HN 1.028 nan 8.240 nan 0.000 0.535 80 D N 1.424 121.911 120.400 0.146 0.000 2.870 80 D HA -0.243 4.395 4.640 -0.002 0.000 0.228 80 D C 1.210 177.611 176.300 0.167 0.000 1.147 80 D CA 0.850 54.929 54.000 0.131 0.000 0.757 80 D CB -1.082 39.783 40.800 0.108 0.000 1.091 80 D HN 0.694 nan 8.370 nan 0.000 0.429 81 A N -0.234 122.706 122.820 0.201 0.000 1.908 81 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 81 A C 2.446 179.942 177.584 -0.146 0.000 1.181 81 A CA 1.590 53.649 52.037 0.038 0.000 0.627 81 A CB -0.464 18.585 19.000 0.081 0.000 0.818 81 A HN 0.540 nan 8.150 nan 0.000 0.445 82 I N -0.897 119.650 120.570 -0.039 0.000 2.127 82 I HA -0.245 3.924 4.170 -0.002 0.000 0.241 82 I C 2.888 178.970 176.117 -0.058 0.000 1.075 82 I CA 1.740 63.012 61.300 -0.045 0.000 1.334 82 I CB -0.332 37.668 38.000 -0.000 0.000 1.040 82 I HN 0.430 nan 8.210 nan 0.000 0.405 83 S N 0.423 116.110 115.700 -0.022 0.000 2.355 83 S HA -0.140 4.328 4.470 -0.002 0.000 0.222 83 S C 2.130 176.714 174.600 -0.027 0.000 1.031 83 S CA 1.110 59.302 58.200 -0.014 0.000 0.993 83 S CB -0.045 63.163 63.200 0.013 0.000 0.859 83 S HN 0.209 nan 8.310 nan 0.000 0.453 84 K N 1.099 121.493 120.400 -0.011 0.000 2.057 84 K HA 0.035 4.354 4.320 -0.002 0.000 0.207 84 K C 2.052 178.583 176.600 -0.114 0.000 1.049 84 K CA 1.272 57.567 56.287 0.014 0.000 0.931 84 K CB -0.693 31.949 32.500 0.236 0.000 0.714 84 K HN 0.494 nan 8.250 nan 0.000 0.440 85 I N 0.708 121.093 120.570 -0.309 0.000 2.394 85 I HA -0.202 3.966 4.170 -0.002 0.000 0.251 85 I C 2.595 178.607 176.117 -0.176 0.000 1.136 85 I CA 0.639 61.736 61.300 -0.338 0.000 1.425 85 I CB -0.160 37.551 38.000 -0.483 0.000 1.079 85 I HN 0.109 nan 8.210 nan 0.000 0.425 86 R N 1.176 121.598 120.500 -0.130 0.000 2.091 86 R HA -0.124 4.214 4.340 -0.002 0.000 0.238 86 R C 2.347 178.611 176.300 -0.059 0.000 1.136 86 R CA 1.468 57.515 56.100 -0.087 0.000 0.959 86 R CB -0.336 29.927 30.300 -0.061 0.000 0.856 86 R HN 0.406 nan 8.270 nan 0.000 0.437 87 R N -0.010 120.462 120.500 -0.046 0.000 2.115 87 R HA -0.088 4.251 4.340 -0.002 0.000 0.230 87 R C 2.235 178.518 176.300 -0.028 0.000 1.111 87 R CA 0.678 56.763 56.100 -0.025 0.000 0.976 87 R CB -0.328 29.967 30.300 -0.008 0.000 0.870 87 R HN 0.056 nan 8.270 nan 0.000 0.445 88 L N 1.588 122.785 121.223 -0.043 0.000 2.017 88 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 88 L C 2.626 179.470 176.870 -0.042 0.000 1.073 88 L CA 1.754 56.568 54.840 -0.042 0.000 0.745 88 L CB -0.815 41.202 42.059 -0.070 0.000 0.894 88 L HN 0.201 nan 8.230 nan 0.000 0.432 89 Q N -0.663 119.104 119.800 -0.055 0.000 2.061 89 Q HA -0.082 4.256 4.340 -0.002 0.000 0.204 89 Q C 1.373 177.357 176.000 -0.026 0.000 0.984 89 Q CA 1.342 57.120 55.803 -0.041 0.000 0.846 89 Q CB -0.223 28.483 28.738 -0.053 0.000 0.902 89 Q HN 0.567 nan 8.270 nan 0.000 0.421 90 G N 1.239 110.023 108.800 -0.026 0.000 2.582 90 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.288 90 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.288 90 G C -0.260 174.633 174.900 -0.012 0.000 1.247 90 G CA 0.431 45.521 45.100 -0.016 0.000 0.972 90 G HN 0.836 nan 8.290 nan 0.000 0.557 91 N N -1.724 116.970 118.700 -0.010 0.000 2.825 91 N HA 0.518 5.257 4.740 -0.002 0.000 0.253 91 N C 0.851 176.354 175.510 -0.011 0.000 1.426 91 N CA -0.256 52.788 53.050 -0.010 0.000 0.851 91 N CB 0.475 38.957 38.487 -0.007 0.000 1.470 91 N HN 1.351 nan 8.380 nan 0.000 0.517 92 I N -2.257 118.305 120.570 -0.015 0.000 3.241 92 I HA 0.085 4.253 4.170 -0.002 0.000 0.280 92 I C 0.379 176.488 176.117 -0.013 0.000 1.320 92 I CA 0.835 62.125 61.300 -0.016 0.000 1.413 92 I CB -0.395 37.591 38.000 -0.023 0.000 1.060 92 I HN 0.402 nan 8.210 nan 0.000 0.500 93 L N 0.420 121.636 121.223 -0.011 0.000 2.554 93 L HA 0.207 4.546 4.340 -0.002 0.000 0.225 93 L C 0.247 177.113 176.870 -0.007 0.000 1.104 93 L CA 0.255 55.090 54.840 -0.009 0.000 0.866 93 L CB 0.097 42.152 42.059 -0.007 0.000 1.047 93 L HN 0.174 nan 8.230 nan 0.000 0.468 94 T N 1.378 115.928 114.554 -0.007 0.000 2.947 94 T HA 0.319 4.667 4.350 -0.002 0.000 0.337 94 T C -2.457 172.240 174.700 -0.006 0.000 1.139 94 T CA -1.360 60.737 62.100 -0.005 0.000 0.992 94 T CB 1.135 70.000 68.868 -0.005 0.000 1.043 94 T HN -0.196 nan 8.240 nan 0.000 0.498 95 P HA 0.287 nan 4.420 nan 0.000 0.266 95 P C 1.170 178.467 177.300 -0.005 0.000 1.195 95 P CA 0.922 64.019 63.100 -0.005 0.000 0.768 95 P CB 0.499 32.197 31.700 -0.004 0.000 0.838 96 G N 1.009 109.806 108.800 -0.005 0.000 2.259 96 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.217 96 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.217 96 G C 0.385 175.281 174.900 -0.006 0.000 1.001 96 G CA 0.260 45.358 45.100 -0.004 0.000 0.627 96 G HN 0.835 nan 8.290 nan 0.000 0.501 97 T N -1.030 113.519 114.554 -0.007 0.000 2.897 97 T HA 0.741 5.090 4.350 -0.002 0.000 0.278 97 T C 1.756 176.449 174.700 -0.011 0.000 0.981 97 T CA -0.140 61.954 62.100 -0.011 0.000 0.973 97 T CB 1.502 70.363 68.868 -0.012 0.000 1.092 97 T HN 0.221 nan 8.240 nan 0.000 0.543 98 I N 0.365 120.926 120.570 -0.015 0.000 2.142 98 I HA -0.150 4.018 4.170 -0.002 0.000 0.240 98 I C 3.107 179.219 176.117 -0.009 0.000 1.078 98 I CA 1.398 62.690 61.300 -0.013 0.000 1.343 98 I CB -0.370 37.620 38.000 -0.016 0.000 1.046 98 I HN 0.661 nan 8.210 nan 0.000 0.405 99 R N 0.589 121.084 120.500 -0.008 0.000 2.115 99 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 99 R C 2.390 178.684 176.300 -0.009 0.000 1.111 99 R CA 1.199 57.294 56.100 -0.007 0.000 0.976 99 R CB -0.556 29.740 30.300 -0.007 0.000 0.870 99 R HN 0.452 nan 8.270 nan 0.000 0.445 100 G N 0.879 109.673 108.800 -0.009 0.000 2.422 100 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.218 100 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.218 100 G C 0.745 175.640 174.900 -0.008 0.000 1.140 100 G CA 0.853 45.948 45.100 -0.009 0.000 0.775 100 G HN 0.227 nan 8.290 nan 0.000 0.545 101 D N -0.279 120.116 120.400 -0.008 0.000 2.338 101 D HA 0.119 4.758 4.640 -0.002 0.000 0.208 101 D C 2.227 178.523 176.300 -0.006 0.000 0.997 101 D CA 0.361 54.357 54.000 -0.007 0.000 0.880 101 D CB 0.314 41.110 40.800 -0.006 0.000 0.980 101 D HN 0.366 nan 8.370 nan 0.000 0.509 102 L N -0.668 120.551 121.223 -0.006 0.000 2.878 102 L HA 0.470 4.809 4.340 -0.002 0.000 0.253 102 L C 0.567 177.435 176.870 -0.004 0.000 1.135 102 L CA -0.194 54.644 54.840 -0.004 0.000 0.943 102 L CB 0.698 42.754 42.059 -0.004 0.000 1.307 102 L HN -0.169 nan 8.230 nan 0.000 0.545 103 A N 0.299 123.114 122.820 -0.007 0.000 2.380 103 A HA 0.690 5.009 4.320 -0.002 0.000 0.315 103 A C -0.474 177.098 177.584 -0.020 0.000 1.101 103 A CA -0.267 51.762 52.037 -0.012 0.000 0.771 103 A CB 1.316 20.310 19.000 -0.011 0.000 1.287 103 A HN 0.069 nan 8.150 nan 0.000 0.436 104 N N 0.560 119.243 118.700 -0.029 0.000 2.545 104 N HA 0.154 4.893 4.740 -0.002 0.000 0.283 104 N C -1.639 173.842 175.510 -0.048 0.000 1.596 104 N CA -0.093 52.938 53.050 -0.032 0.000 0.862 104 N CB 0.626 39.098 38.487 -0.025 0.000 1.422 104 N HN 0.729 nan 8.380 nan 0.000 0.489 105 D N -0.048 120.314 120.400 -0.064 0.000 2.753 105 D HA 0.134 4.773 4.640 -0.002 0.000 0.224 105 D C 0.549 176.783 176.300 -0.110 0.000 1.213 105 D CA -0.484 53.460 54.000 -0.093 0.000 0.833 105 D CB 1.889 42.614 40.800 -0.124 0.000 1.607 105 D HN -0.034 nan 8.370 nan 0.000 0.463 106 I N 2.909 123.405 120.570 -0.123 0.000 2.394 106 I HA -0.050 4.118 4.170 -0.002 0.000 0.251 106 I C 2.107 178.107 176.117 -0.194 0.000 1.136 106 I CA 1.476 62.692 61.300 -0.139 0.000 1.425 106 I CB -0.126 37.797 38.000 -0.128 0.000 1.079 106 I HN 0.466 nan 8.210 nan 0.000 0.425 107 R N 0.091 120.444 120.500 -0.244 0.000 2.225 107 R HA 0.173 4.512 4.340 -0.002 0.000 0.194 107 R C 0.287 176.328 176.300 -0.431 0.000 0.949 107 R CA 0.052 55.953 56.100 -0.332 0.000 1.088 107 R CB 0.144 30.215 30.300 -0.383 0.000 1.106 107 R HN 0.274 nan 8.270 nan 0.000 0.566 108 E N 2.594 122.513 120.200 -0.469 0.000 1.932 108 E HA 0.036 4.384 4.350 -0.002 0.000 0.259 108 E C -0.819 175.706 176.600 -0.124 0.000 1.099 108 E CA -0.202 55.937 56.400 -0.436 0.000 0.970 108 E CB 0.487 29.939 29.700 -0.414 0.000 1.143 108 E HN 0.380 nan 8.360 nan 0.000 0.441 109 N N 3.276 121.961 118.700 -0.026 0.000 2.365 109 N HA 0.119 4.858 4.740 -0.002 0.000 0.257 109 N C 0.650 176.200 175.510 0.068 0.000 1.287 109 N CA -0.373 52.685 53.050 0.012 0.000 0.882 109 N CB 0.114 38.597 38.487 -0.007 0.000 1.250 109 N HN 0.418 nan 8.380 nan 0.000 0.507 110 L N -1.753 119.540 121.223 0.117 0.000 3.737 110 L HA -0.284 4.055 4.340 -0.002 0.000 0.370 110 L C 0.059 176.988 176.870 0.099 0.000 0.709 110 L CA 1.817 56.718 54.840 0.102 0.000 2.983 110 L CB -0.972 41.116 42.059 0.047 0.000 0.704 110 L HN 0.489 nan 8.230 nan 0.000 0.728 111 I N -1.301 119.329 120.570 0.100 0.000 2.752 111 I HA 0.444 4.613 4.170 -0.002 0.000 0.295 111 I C -0.732 175.470 176.117 0.141 0.000 1.219 111 I CA -0.677 60.679 61.300 0.094 0.000 1.030 111 I CB 2.048 40.075 38.000 0.045 0.000 1.259 111 I HN 0.184 nan 8.210 nan 0.000 0.423 112 H N 6.350 125.458 119.070 0.065 0.000 2.469 112 H HA 0.861 5.416 4.556 -0.002 0.000 0.342 112 H C -1.389 173.985 175.328 0.076 0.000 1.115 112 H CA -0.260 55.848 56.048 0.101 0.000 1.204 112 H CB 1.858 31.707 29.762 0.145 0.000 1.492 112 H HN 0.739 nan 8.280 nan 0.000 0.499 113 A N 3.486 125.896 122.820 -0.683 0.000 2.393 113 A HA 0.483 4.802 4.320 -0.002 0.000 0.306 113 A C -0.566 176.677 177.584 -0.568 0.000 1.050 113 A CA -0.811 50.961 52.037 -0.442 0.000 0.724 113 A CB 1.332 20.212 19.000 -0.201 0.000 1.248 113 A HN 0.753 nan 8.150 nan 0.000 0.424 114 S N 1.066 116.661 115.700 -0.175 0.000 2.558 114 S HA 0.160 4.628 4.470 -0.002 0.000 0.288 114 S C 0.648 175.223 174.600 -0.041 0.000 1.318 114 S CA 0.661 58.861 58.200 -0.001 0.000 1.056 114 S CB 0.472 63.731 63.200 0.100 0.000 0.853 114 S HN 0.805 nan 8.310 nan 0.000 0.505 115 D N -0.263 120.140 120.400 0.005 0.000 2.398 115 D HA 0.122 4.761 4.640 -0.002 0.000 0.210 115 D C 0.351 176.662 176.300 0.018 0.000 1.094 115 D CA -0.127 53.875 54.000 0.004 0.000 0.839 115 D CB 0.038 40.852 40.800 0.024 0.000 0.963 115 D HN 0.402 nan 8.370 nan 0.000 0.506 116 S N -1.763 113.953 115.700 0.027 0.000 2.636 116 S HA 0.294 4.762 4.470 -0.002 0.000 0.268 116 S C 0.425 175.045 174.600 0.033 0.000 1.159 116 S CA -0.778 57.438 58.200 0.027 0.000 0.815 116 S CB 1.345 64.562 63.200 0.028 0.000 1.130 116 S HN -0.151 nan 8.310 nan 0.000 0.471 117 E N 0.418 120.636 120.200 0.031 0.000 2.077 117 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 117 E C 0.788 177.411 176.600 0.038 0.000 0.989 117 E CA 1.649 58.069 56.400 0.034 0.000 0.800 117 E CB -0.109 29.609 29.700 0.030 0.000 0.746 117 E HN 0.584 nan 8.360 nan 0.000 0.452 118 D N -0.040 120.380 120.400 0.033 0.000 2.103 118 D HA -0.107 4.531 4.640 -0.002 0.000 0.199 118 D C 2.241 178.564 176.300 0.039 0.000 0.978 118 D CA 1.526 55.545 54.000 0.032 0.000 0.829 118 D CB -0.276 40.538 40.800 0.023 0.000 0.981 118 D HN 0.122 nan 8.370 nan 0.000 0.464 119 S N 1.138 116.863 115.700 0.042 0.000 2.399 119 S HA -0.083 4.386 4.470 -0.002 0.000 0.231 119 S C 2.191 176.838 174.600 0.078 0.000 1.022 119 S CA 1.134 59.364 58.200 0.051 0.000 0.983 119 S CB -0.293 62.942 63.200 0.059 0.000 0.803 119 S HN 0.254 nan 8.310 nan 0.000 0.480 120 A N 1.786 124.654 122.820 0.079 0.000 1.858 120 A HA 0.039 4.358 4.320 -0.002 0.000 0.216 120 A C 2.444 180.091 177.584 0.104 0.000 1.190 120 A CA 1.743 53.839 52.037 0.099 0.000 0.617 120 A CB -1.201 17.844 19.000 0.074 0.000 0.827 120 A HN 0.431 nan 8.150 nan 0.000 0.443 121 V N 0.565 120.526 119.914 0.078 0.000 2.343 121 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 121 V C 2.415 178.559 176.094 0.082 0.000 1.051 121 V CA 2.419 64.764 62.300 0.075 0.000 1.036 121 V CB -0.777 31.078 31.823 0.054 0.000 0.654 121 V HN 0.657 nan 8.190 nan 0.000 0.451 122 D N 0.230 120.670 120.400 0.067 0.000 2.084 122 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 122 D C 2.199 178.549 176.300 0.084 0.000 0.990 122 D CA 1.690 55.722 54.000 0.054 0.000 0.826 122 D CB -0.101 40.715 40.800 0.025 0.000 0.971 122 D HN 0.547 nan 8.370 nan 0.000 0.453 123 E N -0.268 120.005 120.200 0.122 0.000 2.110 123 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 123 E C 2.415 179.245 176.600 0.383 0.000 0.988 123 E CA 0.564 57.108 56.400 0.239 0.000 0.804 123 E CB -0.026 29.837 29.700 0.270 0.000 0.745 123 E HN 0.413 nan 8.360 nan 0.000 0.458 124 I N 1.213 121.968 120.570 0.308 0.000 2.226 124 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 124 I C 2.618 178.943 176.117 0.346 0.000 1.100 124 I CA 1.363 62.882 61.300 0.365 0.000 1.374 124 I CB -0.410 37.724 38.000 0.223 0.000 1.057 124 I HN 0.148 nan 8.210 nan 0.000 0.413 125 S N 0.862 116.683 115.700 0.202 0.000 2.423 125 S HA -0.076 4.392 4.470 -0.002 0.000 0.231 125 S C 1.915 176.561 174.600 0.076 0.000 1.014 125 S CA 0.668 58.951 58.200 0.139 0.000 0.965 125 S CB -0.670 62.577 63.200 0.080 0.000 0.785 125 S HN 0.399 nan 8.310 nan 0.000 0.495 126 I N -0.268 120.313 120.570 0.019 0.000 2.163 126 I HA -0.082 4.086 4.170 -0.002 0.000 0.240 126 I C 2.199 178.115 176.117 -0.335 0.000 1.081 126 I CA 1.409 62.577 61.300 -0.221 0.000 1.353 126 I CB -0.333 37.438 38.000 -0.383 0.000 1.054 126 I HN 0.348 nan 8.210 nan 0.000 0.407 127 W N -0.437 120.850 121.300 -0.022 0.000 2.770 127 W HA 0.068 4.730 4.660 0.002 0.000 0.256 127 W C 0.438 176.673 176.519 -0.473 0.000 1.291 127 W CA -0.010 57.198 57.345 -0.227 0.000 1.396 127 W CB 0.033 29.343 29.460 -0.250 0.000 1.114 127 W HN -0.093 nan 8.180 nan 0.000 0.637 128 F N 0.599 120.718 119.950 0.283 0.000 2.593 128 F HA 0.283 4.808 4.527 -0.003 0.000 0.336 128 F C -1.650 174.220 175.800 0.118 0.000 1.491 128 F CA -2.144 55.974 58.000 0.197 0.000 1.114 128 F CB 0.550 39.655 39.000 0.175 0.000 1.468 128 F HN -0.279 nan 8.300 nan 0.000 0.579 129 P HA -0.158 nan 4.420 nan 0.000 0.220 129 P C 0.139 177.504 177.300 0.110 0.000 1.148 129 P CA 1.136 64.299 63.100 0.105 0.000 0.803 129 P CB 0.076 31.802 31.700 0.043 0.000 0.782 130 E N 0.588 120.866 120.200 0.131 0.000 3.057 130 E HA 0.256 4.604 4.350 -0.002 0.000 0.314 130 E C 0.376 177.043 176.600 0.113 0.000 1.433 130 E CA 0.110 56.575 56.400 0.109 0.000 1.546 130 E CB -1.196 28.569 29.700 0.109 0.000 1.224 130 E HN 0.071 nan 8.360 nan 0.000 0.483 131 T N 0.000 114.614 114.554 0.101 0.000 3.816 131 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 131 T CA 0.000 62.150 62.100 0.083 0.000 1.349 131 T CB 0.000 68.918 68.868 0.083 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658