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 3evw_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG 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 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 1 L N 0.728 121.979 121.223 0.045 0.000 2.272 1 L HA 0.678 5.015 4.340 -0.005 0.000 0.289 1 L C 0.223 177.129 176.870 0.060 0.000 1.032 1 L CA -0.571 54.305 54.840 0.060 0.000 0.810 1 L CB 0.997 43.087 42.059 0.052 0.000 1.205 1 L HN 0.689 nan 8.230 nan 0.000 0.422 2 Q N 5.092 124.936 119.800 0.074 0.000 2.418 2 Q HA 0.673 5.010 4.340 -0.005 0.000 0.276 2 Q C -1.214 174.822 176.000 0.061 0.000 1.081 2 Q CA -1.159 54.678 55.803 0.057 0.000 0.864 2 Q CB 1.967 30.731 28.738 0.045 0.000 1.384 2 Q HN 0.554 nan 8.270 nan 0.000 0.467 3 R N 0.056 120.582 120.500 0.043 0.000 2.740 3 R HA 0.700 5.037 4.340 -0.005 0.000 0.282 3 R C -0.830 175.488 176.300 0.031 0.000 0.969 3 R CA -0.679 55.444 56.100 0.038 0.000 0.918 3 R CB 2.206 32.519 30.300 0.022 0.000 1.175 3 R HN 0.639 nan 8.270 nan 0.000 0.464 4 T N 1.091 115.666 114.554 0.034 0.000 2.883 4 T HA 0.460 4.808 4.350 -0.005 0.000 0.301 4 T C -1.651 173.096 174.700 0.079 0.000 1.158 4 T CA -0.678 61.446 62.100 0.040 0.000 1.007 4 T CB 1.630 70.487 68.868 -0.018 0.000 1.186 4 T HN 0.405 nan 8.240 nan 0.000 0.499 5 L N 4.304 125.599 121.223 0.119 0.000 2.287 5 L HA 0.818 5.155 4.340 -0.005 0.000 0.287 5 L C -1.080 175.899 176.870 0.182 0.000 1.022 5 L CA -0.355 54.585 54.840 0.166 0.000 0.814 5 L CB 1.174 43.394 42.059 0.267 0.000 1.217 5 L HN 0.455 nan 8.230 nan 0.000 0.420 6 V N 6.295 126.300 119.914 0.153 0.000 2.513 6 V HA 0.458 4.576 4.120 -0.005 0.000 0.299 6 V C -0.170 175.958 176.094 0.055 0.000 1.035 6 V CA -0.578 61.814 62.300 0.153 0.000 0.889 6 V CB 1.847 33.829 31.823 0.266 0.000 0.988 6 V HN 0.588 nan 8.190 nan 0.000 0.440 7 L N 5.375 126.631 121.223 0.055 0.000 2.325 7 L HA 0.549 4.887 4.340 -0.005 0.000 0.281 7 L C -0.712 176.171 176.870 0.020 0.000 1.004 7 L CA -0.585 54.193 54.840 -0.104 0.000 0.823 7 L CB 1.879 43.767 42.059 -0.285 0.000 1.236 7 L HN 0.493 nan 8.230 nan 0.000 0.415 8 I N 4.521 125.121 120.570 0.051 0.000 2.308 8 I HA 0.090 4.257 4.170 -0.005 0.000 0.293 8 I C 0.490 176.722 176.117 0.191 0.000 1.078 8 I CA 0.167 61.534 61.300 0.112 0.000 1.292 8 I CB 0.310 38.362 38.000 0.085 0.000 1.423 8 I HN 0.454 nan 8.210 nan 0.000 0.493 9 K N 7.665 128.160 120.400 0.159 0.000 2.180 9 K HA 0.193 4.510 4.320 -0.005 0.000 0.251 9 K C -1.612 175.121 176.600 0.222 0.000 1.014 9 K CA -1.278 55.096 56.287 0.146 0.000 0.913 9 K CB 0.115 32.759 32.500 0.241 0.000 1.008 9 K HN 0.206 nan 8.250 nan 0.000 0.490 10 P HA -0.165 nan 4.420 nan 0.000 0.225 10 P C 0.366 177.796 177.300 0.216 0.000 1.148 10 P CA 1.123 64.257 63.100 0.055 0.000 0.779 10 P CB 0.081 31.581 31.700 -0.334 0.000 0.780 11 D N -0.210 120.364 120.400 0.289 0.000 2.224 11 D HA -0.093 4.544 4.640 -0.005 0.000 0.205 11 D C 1.747 178.165 176.300 0.198 0.000 0.965 11 D CA 1.102 55.284 54.000 0.304 0.000 0.852 11 D CB -1.021 39.998 40.800 0.364 0.000 0.947 11 D HN 0.080 nan 8.370 nan 0.000 0.494 12 A N 0.159 123.081 122.820 0.170 0.000 1.940 12 A HA -0.098 4.220 4.320 -0.005 0.000 0.219 12 A C 2.007 179.554 177.584 -0.061 0.000 1.176 12 A CA 1.061 53.101 52.037 0.005 0.000 0.631 12 A CB -0.994 17.946 19.000 -0.100 0.000 0.814 12 A HN 0.219 nan 8.150 nan 0.000 0.446 13 F N -0.557 119.431 119.950 0.063 0.000 2.149 13 F HA -0.009 4.518 4.527 -0.000 0.000 0.294 13 F C 2.305 178.136 175.800 0.052 0.000 1.095 13 F CA 1.375 59.412 58.000 0.061 0.000 1.276 13 F CB -0.596 38.451 39.000 0.079 0.000 1.023 13 F HN 0.300 nan 8.300 nan 0.000 0.480 14 E N 1.083 121.435 120.200 0.253 0.000 2.086 14 E HA -0.260 4.088 4.350 -0.005 0.000 0.205 14 E C 1.734 178.397 176.600 0.104 0.000 1.027 14 E CA 1.886 58.379 56.400 0.155 0.000 0.830 14 E CB -0.176 29.612 29.700 0.148 0.000 0.751 14 E HN 0.288 nan 8.360 nan 0.000 0.456 15 R N -0.564 119.987 120.500 0.085 0.000 2.359 15 R HA 0.255 4.593 4.340 -0.005 0.000 0.231 15 R C -0.066 176.246 176.300 0.019 0.000 0.913 15 R CA 0.627 56.756 56.100 0.048 0.000 1.075 15 R CB 0.307 30.633 30.300 0.043 0.000 1.087 15 R HN 0.003 nan 8.270 nan 0.000 0.515 16 S N 0.593 116.300 115.700 0.012 0.000 3.682 16 S HA -0.130 4.338 4.470 -0.005 0.000 0.354 16 S C 0.463 175.028 174.600 -0.058 0.000 1.034 16 S CA 0.437 58.623 58.200 -0.024 0.000 1.084 16 S CB -1.321 61.876 63.200 -0.004 0.000 0.903 16 S HN 0.421 nan 8.310 nan 0.000 0.470 17 L N -0.504 120.666 121.223 -0.088 0.000 2.693 17 L HA 0.139 4.476 4.340 -0.005 0.000 0.235 17 L C 1.947 178.736 176.870 -0.134 0.000 1.127 17 L CA -0.030 54.761 54.840 -0.083 0.000 0.914 17 L CB 0.115 42.146 42.059 -0.047 0.000 1.193 17 L HN 0.329 nan 8.230 nan 0.000 0.502 18 V N 0.826 120.595 119.914 -0.242 0.000 2.219 18 V HA -0.366 3.751 4.120 -0.005 0.000 0.248 18 V C 2.783 178.791 176.094 -0.143 0.000 1.053 18 V CA 2.308 64.427 62.300 -0.302 0.000 1.009 18 V CB -0.891 30.626 31.823 -0.510 0.000 0.636 18 V HN 0.550 nan 8.190 nan 0.000 0.445 19 A N -0.100 122.655 122.820 -0.109 0.000 1.940 19 A HA -0.284 4.033 4.320 -0.005 0.000 0.219 19 A C 2.193 179.756 177.584 -0.036 0.000 1.176 19 A CA 2.180 54.185 52.037 -0.054 0.000 0.631 19 A CB -0.584 18.390 19.000 -0.044 0.000 0.814 19 A HN 0.657 nan 8.150 nan 0.000 0.446 20 E N 0.354 120.527 120.200 -0.044 0.000 2.077 20 E HA -0.163 4.184 4.350 -0.005 0.000 0.193 20 E C 1.657 178.243 176.600 -0.023 0.000 0.989 20 E CA 1.695 58.078 56.400 -0.029 0.000 0.800 20 E CB -0.388 29.294 29.700 -0.031 0.000 0.746 20 E HN 0.653 nan 8.360 nan 0.000 0.452 21 I N -0.178 120.374 120.570 -0.030 0.000 2.133 21 I HA -0.254 3.913 4.170 -0.005 0.000 0.238 21 I C 2.590 178.708 176.117 0.001 0.000 1.074 21 I CA 1.308 62.598 61.300 -0.017 0.000 1.342 21 I CB -0.299 37.690 38.000 -0.019 0.000 1.053 21 I HN 0.184 nan 8.210 nan 0.000 0.404 22 M N 0.436 120.049 119.600 0.021 0.000 2.149 22 M HA -0.154 4.323 4.480 -0.005 0.000 0.261 22 M C 2.373 178.702 176.300 0.048 0.000 1.064 22 M CA 2.055 57.402 55.300 0.079 0.000 1.102 22 M CB -0.919 31.742 32.600 0.102 0.000 1.369 22 M HN 0.413 nan 8.290 nan 0.000 0.408 23 G N 0.252 109.065 108.800 0.021 0.000 2.440 23 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.218 23 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.218 23 G C 1.592 176.492 174.900 0.002 0.000 1.154 23 G CA 0.902 46.009 45.100 0.012 0.000 0.767 23 G HN 0.376 nan 8.290 nan 0.000 0.552 24 R N -0.070 120.425 120.500 -0.008 0.000 2.073 24 R HA 0.035 4.372 4.340 -0.005 0.000 0.234 24 R C 2.610 178.901 176.300 -0.015 0.000 1.134 24 R CA 1.322 57.414 56.100 -0.012 0.000 0.952 24 R CB -0.413 29.878 30.300 -0.016 0.000 0.850 24 R HN 0.405 nan 8.270 nan 0.000 0.433 25 I N 0.411 120.949 120.570 -0.054 0.000 2.226 25 I HA -0.266 3.902 4.170 -0.005 0.000 0.245 25 I C 2.551 178.655 176.117 -0.021 0.000 1.100 25 I CA 1.312 62.543 61.300 -0.114 0.000 1.374 25 I CB -0.347 37.370 38.000 -0.470 0.000 1.057 25 I HN 0.301 nan 8.210 nan 0.000 0.413 26 E N 1.647 121.848 120.200 0.002 0.000 2.058 26 E HA -0.271 4.076 4.350 -0.005 0.000 0.194 26 E C 2.088 178.692 176.600 0.006 0.000 0.997 26 E CA 1.474 57.901 56.400 0.045 0.000 0.801 26 E CB 0.052 29.787 29.700 0.060 0.000 0.746 26 E HN 0.355 nan 8.360 nan 0.000 0.450 27 K N 0.036 120.433 120.400 -0.005 0.000 2.362 27 K HA -0.129 4.188 4.320 -0.005 0.000 0.200 27 K C 1.824 178.393 176.600 -0.052 0.000 1.046 27 K CA 0.835 57.108 56.287 -0.024 0.000 0.952 27 K CB 0.070 32.560 32.500 -0.016 0.000 0.753 27 K HN -0.111 nan 8.250 nan 0.000 0.466 28 K N 0.960 121.331 120.400 -0.049 0.000 2.444 28 K HA -0.012 4.305 4.320 -0.005 0.000 0.193 28 K C -0.023 176.364 176.600 -0.356 0.000 1.024 28 K CA 0.462 56.680 56.287 -0.115 0.000 1.077 28 K CB -0.200 32.330 32.500 0.050 0.000 0.833 28 K HN 0.172 nan 8.250 nan 0.000 0.517 29 N N -0.994 117.555 118.700 -0.252 0.000 2.926 29 N HA -0.175 4.562 4.740 -0.005 0.000 0.249 29 N C -1.267 174.032 175.510 -0.353 0.000 1.100 29 N CA -0.103 52.781 53.050 -0.275 0.000 0.777 29 N CB -1.222 37.095 38.487 -0.284 0.000 1.112 29 N HN 0.077 nan 8.380 nan 0.000 0.552 30 F N 1.626 121.550 119.950 -0.043 0.000 2.410 30 F HA 0.374 4.897 4.527 -0.006 0.000 0.348 30 F C 1.023 176.883 175.800 0.100 0.000 1.106 30 F CA -0.281 57.711 58.000 -0.013 0.000 1.163 30 F CB 0.821 39.733 39.000 -0.145 0.000 1.129 30 F HN -0.240 nan 8.300 nan 0.000 0.516 31 K N 3.902 124.500 120.400 0.330 0.000 2.144 31 K HA 0.419 4.736 4.320 -0.005 0.000 0.270 31 K C -0.382 176.401 176.600 0.306 0.000 1.005 31 K CA -0.445 55.991 56.287 0.249 0.000 0.932 31 K CB 1.664 34.245 32.500 0.135 0.000 1.021 31 K HN 0.583 nan 8.250 nan 0.000 0.462 32 I N 2.285 122.953 120.570 0.164 0.000 2.396 32 I HA -0.041 4.126 4.170 -0.005 0.000 0.289 32 I C 1.367 177.443 176.117 -0.069 0.000 1.056 32 I CA -0.110 61.160 61.300 -0.051 0.000 1.365 32 I CB 1.003 38.964 38.000 -0.065 0.000 1.407 32 I HN 0.275 nan 8.210 nan 0.000 0.509 33 V N 4.809 124.637 119.914 -0.144 0.000 2.949 33 V HA 0.077 4.194 4.120 -0.005 0.000 0.245 33 V C 0.543 176.526 176.094 -0.186 0.000 1.086 33 V CA 1.065 63.290 62.300 -0.125 0.000 1.097 33 V CB 0.407 32.164 31.823 -0.109 0.000 0.762 33 V HN 0.920 nan 8.190 nan 0.000 0.470 34 S N -1.351 114.170 115.700 -0.297 0.000 2.615 34 S HA 0.679 5.146 4.470 -0.005 0.000 0.268 34 S C -1.051 173.415 174.600 -0.223 0.000 1.146 34 S CA -0.675 57.356 58.200 -0.281 0.000 0.818 34 S CB 2.401 65.342 63.200 -0.432 0.000 1.111 34 S HN 0.083 nan 8.310 nan 0.000 0.465 35 M N 0.501 120.209 119.600 0.179 0.000 2.523 35 M HA 0.504 4.981 4.480 -0.005 0.000 0.287 35 M C -2.515 174.016 176.300 0.384 0.000 1.160 35 M CA -0.280 55.220 55.300 0.334 0.000 0.902 35 M CB 2.126 34.786 32.600 0.100 0.000 1.752 35 M HN 0.891 nan 8.290 nan 0.000 0.504 36 K N 2.661 123.235 120.400 0.290 0.000 2.553 36 K HA 0.404 4.721 4.320 -0.005 0.000 0.250 36 K C -1.846 174.737 176.600 -0.029 0.000 0.953 36 K CA -0.553 55.728 56.287 -0.011 0.000 0.800 36 K CB 2.489 34.846 32.500 -0.239 0.000 1.243 36 K HN 0.523 nan 8.250 nan 0.000 0.435 37 F N 2.839 122.635 119.950 -0.258 0.000 2.410 37 F HA 0.407 4.931 4.527 -0.004 0.000 0.348 37 F C -1.217 174.341 175.800 -0.403 0.000 1.106 37 F CA -0.546 57.352 58.000 -0.170 0.000 1.163 37 F CB 0.510 39.460 39.000 -0.083 0.000 1.129 37 F HN 0.427 nan 8.300 nan 0.000 0.516 38 W N 5.507 126.247 121.300 -0.932 0.000 2.499 38 W HA 0.338 4.994 4.660 -0.006 0.000 0.320 38 W C 0.899 176.721 176.519 -1.161 0.000 1.010 38 W CA -0.559 56.300 57.345 -0.809 0.000 1.267 38 W CB 1.508 30.732 29.460 -0.394 0.000 1.316 38 W HN 0.597 nan 8.180 nan 0.000 0.431 39 S N 1.060 116.247 115.700 -0.855 0.000 2.402 39 S HA -0.054 4.413 4.470 -0.005 0.000 0.229 39 S C 0.540 174.962 174.600 -0.297 0.000 1.021 39 S CA 0.758 58.622 58.200 -0.561 0.000 0.974 39 S CB 0.229 63.285 63.200 -0.240 0.000 0.800 39 S HN 0.463 nan 8.310 nan 0.000 0.484 40 K N 0.527 120.817 120.400 -0.183 0.000 2.553 40 K HA 0.591 4.908 4.320 -0.005 0.000 0.250 40 K C -1.516 175.062 176.600 -0.037 0.000 0.953 40 K CA -0.494 55.720 56.287 -0.122 0.000 0.800 40 K CB 1.935 34.381 32.500 -0.089 0.000 1.243 40 K HN 0.204 nan 8.250 nan 0.000 0.435 41 A N 4.689 127.458 122.820 -0.085 0.000 2.401 41 A HA 0.411 4.729 4.320 -0.005 0.000 0.259 41 A C -2.338 175.179 177.584 -0.111 0.000 1.103 41 A CA -1.224 50.740 52.037 -0.123 0.000 0.789 41 A CB -0.185 18.671 19.000 -0.239 0.000 1.035 41 A HN 0.447 nan 8.150 nan 0.000 0.491 42 P HA -0.003 nan 4.420 nan 0.000 0.260 42 P C 0.831 178.045 177.300 -0.144 0.000 1.172 42 P CA 0.220 63.258 63.100 -0.103 0.000 0.760 42 P CB 0.364 32.000 31.700 -0.108 0.000 0.773 43 R N 4.726 125.168 120.500 -0.096 0.000 2.152 43 R HA -0.211 4.126 4.340 -0.005 0.000 0.232 43 R C 1.873 178.121 176.300 -0.086 0.000 1.117 43 R CA 1.493 57.541 56.100 -0.085 0.000 0.981 43 R CB -0.326 29.941 30.300 -0.055 0.000 0.870 43 R HN 0.532 nan 8.270 nan 0.000 0.451 44 N N 0.267 118.910 118.700 -0.096 0.000 2.043 44 N HA -0.210 4.527 4.740 -0.005 0.000 0.193 44 N C 1.615 177.026 175.510 -0.165 0.000 1.037 44 N CA 1.339 54.330 53.050 -0.098 0.000 0.851 44 N CB -0.002 38.426 38.487 -0.098 0.000 1.027 44 N HN 0.112 nan 8.380 nan 0.000 0.422 45 L N 1.505 122.552 121.223 -0.292 0.000 2.013 45 L HA -0.177 4.160 4.340 -0.005 0.000 0.212 45 L C 2.354 178.973 176.870 -0.418 0.000 1.073 45 L CA 1.152 55.670 54.840 -0.536 0.000 0.753 45 L CB -0.842 40.676 42.059 -0.902 0.000 0.890 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 I N -0.536 119.899 120.570 -0.225 0.000 2.142 46 I HA -0.268 3.899 4.170 -0.005 0.000 0.240 46 I C 2.510 178.678 176.117 0.086 0.000 1.078 46 I CA 1.197 62.479 61.300 -0.030 0.000 1.343 46 I CB -1.256 36.741 38.000 -0.006 0.000 1.046 46 I HN 0.379 nan 8.210 nan 0.000 0.405 47 E N 0.220 120.459 120.200 0.065 0.000 2.070 47 E HA -0.278 4.069 4.350 -0.005 0.000 0.197 47 E C 2.222 178.946 176.600 0.207 0.000 1.004 47 E CA 1.533 58.067 56.400 0.224 0.000 0.805 47 E CB -0.103 29.712 29.700 0.192 0.000 0.744 47 E HN 0.557 nan 8.360 nan 0.000 0.451 48 Q N -0.536 119.285 119.800 0.036 0.000 1.975 48 Q HA -0.250 4.087 4.340 -0.005 0.000 0.205 48 Q C 2.214 178.218 176.000 0.007 0.000 0.990 48 Q CA 1.876 57.667 55.803 -0.019 0.000 0.845 48 Q CB -0.361 28.290 28.738 -0.144 0.000 0.913 48 Q HN 0.436 nan 8.270 nan 0.000 0.420 49 H N -0.694 118.279 119.070 -0.163 0.000 2.357 49 H HA -0.194 4.359 4.556 -0.005 0.000 0.296 49 H C 0.429 175.656 175.328 -0.168 0.000 1.108 49 H CA 1.730 57.657 56.048 -0.202 0.000 1.273 49 H CB -0.038 29.587 29.762 -0.228 0.000 1.367 49 H HN 0.282 nan 8.280 nan 0.000 0.498 50 Y N 0.902 121.349 120.300 0.244 0.000 2.746 50 Y HA 0.092 4.639 4.550 -0.005 0.000 0.312 50 Y C 1.645 177.809 175.900 0.441 0.000 1.117 50 Y CA -0.460 57.848 58.100 0.346 0.000 1.324 50 Y CB 0.247 38.901 38.460 0.323 0.000 1.173 50 Y HN 0.350 nan 8.280 nan 0.000 0.529 51 K N -0.465 120.130 120.400 0.325 0.000 2.032 51 K HA -0.262 4.056 4.320 -0.005 0.000 0.209 51 K C 1.312 177.967 176.600 0.092 0.000 1.048 51 K CA 2.082 58.469 56.287 0.166 0.000 0.927 51 K CB -0.252 32.280 32.500 0.053 0.000 0.712 51 K HN 0.223 nan 8.250 nan 0.000 0.441 52 E N 0.452 120.704 120.200 0.087 0.000 2.208 52 E HA -0.189 4.158 4.350 -0.005 0.000 0.202 52 E C 1.637 178.135 176.600 -0.169 0.000 1.014 52 E CA 1.536 57.883 56.400 -0.089 0.000 0.819 52 E CB -0.086 29.493 29.700 -0.202 0.000 0.735 52 E HN 0.505 nan 8.360 nan 0.000 0.469 53 H N -1.313 117.826 119.070 0.115 0.000 2.539 53 H HA 0.140 4.693 4.556 -0.004 0.000 0.269 53 H C 1.868 177.069 175.328 -0.212 0.000 0.980 53 H CA 0.772 56.876 56.048 0.092 0.000 1.152 53 H CB 0.374 30.348 29.762 0.354 0.000 1.407 53 H HN 0.173 nan 8.280 nan 0.000 0.564 54 S N 1.063 116.482 115.700 -0.467 0.000 2.420 54 S HA -0.192 4.275 4.470 -0.005 0.000 0.237 54 S C 1.677 175.875 174.600 -0.669 0.000 1.023 54 S CA 1.348 58.850 58.200 -1.163 0.000 0.991 54 S CB -0.053 62.708 63.200 -0.732 0.000 0.792 54 S HN 0.294 nan 8.310 nan 0.000 0.488 55 E N 0.522 120.511 120.200 -0.351 0.000 2.474 55 E HA 0.207 4.554 4.350 -0.005 0.000 0.194 55 E C 0.440 176.926 176.600 -0.191 0.000 1.041 55 E CA 0.116 56.380 56.400 -0.226 0.000 0.874 55 E CB 0.085 29.689 29.700 -0.159 0.000 0.914 55 E HN 0.438 nan 8.360 nan 0.000 0.498 56 Q N -0.170 119.485 119.800 -0.242 0.000 2.354 56 Q HA 0.096 4.434 4.340 -0.005 0.000 0.244 56 Q C 1.344 177.160 176.000 -0.307 0.000 0.969 56 Q CA 0.204 55.800 55.803 -0.345 0.000 0.885 56 Q CB 1.501 29.813 28.738 -0.710 0.000 1.241 56 Q HN 0.210 nan 8.270 nan 0.000 0.461 57 S N 1.520 117.086 115.700 -0.225 0.000 2.374 57 S HA -0.244 4.223 4.470 -0.005 0.000 0.227 57 S C 1.566 176.144 174.600 -0.038 0.000 1.037 57 S CA 1.997 60.152 58.200 -0.076 0.000 1.024 57 S CB -0.715 62.491 63.200 0.010 0.000 0.861 57 S HN 0.716 nan 8.310 nan 0.000 0.456 58 Y N -0.153 120.193 120.300 0.076 0.000 2.578 58 Y HA 0.414 4.962 4.550 -0.003 0.000 0.297 58 Y C 1.668 177.595 175.900 0.045 0.000 1.176 58 Y CA -1.097 57.024 58.100 0.035 0.000 1.315 58 Y CB -1.029 37.425 38.460 -0.010 0.000 1.031 58 Y HN 0.230 nan 8.280 nan 0.000 0.524 59 F N 1.960 121.798 119.950 -0.186 0.000 2.102 59 F HA -0.199 4.325 4.527 -0.004 0.000 0.298 59 F C 1.750 177.560 175.800 0.018 0.000 1.105 59 F CA 1.903 59.858 58.000 -0.076 0.000 1.239 59 F CB -0.202 38.733 39.000 -0.109 0.000 0.991 59 F HN 0.052 nan 8.300 nan 0.000 0.474 60 N N 0.726 119.437 118.700 0.017 0.000 2.109 60 N HA -0.168 4.569 4.740 -0.005 0.000 0.188 60 N C 1.492 176.957 175.510 -0.075 0.000 1.034 60 N CA 1.579 54.594 53.050 -0.057 0.000 0.846 60 N CB -0.867 37.655 38.487 0.058 0.000 1.010 60 N HN 0.288 nan 8.380 nan 0.000 0.425 61 D N 0.785 121.184 120.400 -0.003 0.000 2.133 61 D HA -0.185 4.452 4.640 -0.005 0.000 0.192 61 D C 1.572 177.880 176.300 0.013 0.000 1.001 61 D CA 0.819 54.829 54.000 0.016 0.000 0.844 61 D CB -0.537 40.286 40.800 0.039 0.000 0.944 61 D HN 0.379 nan 8.370 nan 0.000 0.447 62 N N 0.144 118.833 118.700 -0.020 0.000 2.120 62 N HA -0.129 4.609 4.740 -0.005 0.000 0.188 62 N C 1.829 177.322 175.510 -0.029 0.000 1.024 62 N CA 0.953 53.987 53.050 -0.026 0.000 0.852 62 N CB -0.057 38.354 38.487 -0.125 0.000 1.003 62 N HN 0.163 nan 8.380 nan 0.000 0.424 63 C N 1.021 120.201 119.300 -0.201 0.000 2.429 63 C HA -0.060 4.398 4.460 -0.005 0.000 0.277 63 C C 2.252 177.194 174.990 -0.080 0.000 1.262 63 C CA 0.331 59.235 59.018 -0.190 0.000 1.733 63 C CB -0.994 26.536 27.740 -0.351 0.000 2.010 63 C HN 0.505 nan 8.230 nan 0.000 0.483 64 D N 0.124 120.496 120.400 -0.047 0.000 2.104 64 D HA -0.169 4.468 4.640 -0.005 0.000 0.194 64 D C 1.751 178.069 176.300 0.029 0.000 0.994 64 D CA 1.427 55.424 54.000 -0.006 0.000 0.830 64 D CB -0.591 40.220 40.800 0.017 0.000 0.959 64 D HN 0.582 nan 8.370 nan 0.000 0.452 65 F N 0.979 120.895 119.950 -0.056 0.000 2.146 65 F HA -0.144 4.379 4.527 -0.006 0.000 0.298 65 F C 2.091 177.873 175.800 -0.030 0.000 1.096 65 F CA 1.000 58.978 58.000 -0.037 0.000 1.275 65 F CB -0.108 38.870 39.000 -0.036 0.000 1.008 65 F HN -0.214 nan 8.300 nan 0.000 0.480 66 M N -0.104 119.368 119.600 -0.213 0.000 2.629 66 M HA -0.051 4.426 4.480 -0.005 0.000 0.257 66 M C 1.581 177.713 176.300 -0.280 0.000 1.071 66 M CA 0.628 55.751 55.300 -0.295 0.000 1.077 66 M CB -0.849 31.746 32.600 -0.009 0.000 1.423 66 M HN 0.236 nan 8.290 nan 0.000 0.508 67 V N -0.682 119.092 119.914 -0.233 0.000 3.432 67 V HA 0.045 4.162 4.120 -0.005 0.000 0.298 67 V C 1.754 177.746 176.094 -0.171 0.000 1.464 67 V CA 0.875 63.069 62.300 -0.177 0.000 1.046 67 V CB 0.290 32.044 31.823 -0.114 0.000 0.887 67 V HN 0.513 nan 8.190 nan 0.000 0.441 68 S N -0.397 115.177 115.700 -0.211 0.000 2.607 68 S HA 0.390 4.857 4.470 -0.005 0.000 0.224 68 S C 0.796 175.312 174.600 -0.140 0.000 0.969 68 S CA 0.640 58.759 58.200 -0.136 0.000 0.927 68 S CB 0.173 63.327 63.200 -0.076 0.000 0.772 68 S HN 0.794 nan 8.310 nan 0.000 0.533 69 G N 0.359 109.034 108.800 -0.207 0.000 2.548 69 G HA2 0.553 4.510 3.960 -0.005 0.000 0.301 69 G HA3 0.553 4.510 3.960 -0.005 0.000 0.301 69 G C -3.588 171.137 174.900 -0.291 0.000 1.349 69 G CA -1.230 43.756 45.100 -0.190 0.000 0.792 69 G HN 0.084 nan 8.290 nan 0.000 0.481 70 P HA 0.438 nan 4.420 nan 0.000 0.270 70 P C -0.172 176.727 177.300 -0.669 0.000 1.223 70 P CA -0.131 62.566 63.100 -0.671 0.000 0.785 70 P CB 0.778 31.908 31.700 -0.950 0.000 0.923 71 I N -1.921 118.395 120.570 -0.423 0.000 3.074 71 I HA 0.620 4.787 4.170 -0.005 0.000 0.310 71 I C -1.156 175.062 176.117 0.167 0.000 1.153 71 I CA -1.472 59.780 61.300 -0.080 0.000 0.993 71 I CB 2.309 40.212 38.000 -0.161 0.000 1.237 71 I HN 0.104 nan 8.210 nan 0.000 0.443 72 I N 2.770 123.546 120.570 0.343 0.000 2.474 72 I HA 0.369 4.537 4.170 -0.005 0.000 0.294 72 I C -0.221 175.956 176.117 0.100 0.000 1.005 72 I CA -0.441 61.073 61.300 0.357 0.000 1.113 72 I CB 2.321 40.576 38.000 0.426 0.000 1.289 72 I HN 0.781 nan 8.210 nan 0.000 0.436 73 S N 7.052 122.820 115.700 0.112 0.000 2.449 73 S HA 0.784 5.252 4.470 -0.005 0.000 0.310 73 S C -0.789 173.941 174.600 0.217 0.000 1.096 73 S CA -0.652 57.505 58.200 -0.072 0.000 1.095 73 S CB 1.275 64.251 63.200 -0.374 0.000 1.007 73 S HN 0.440 nan 8.310 nan 0.000 0.474 74 I N 2.421 123.041 120.570 0.083 0.000 2.608 74 I HA 0.453 4.620 4.170 -0.005 0.000 0.295 74 I C -0.967 175.033 176.117 -0.195 0.000 1.049 74 I CA -1.235 60.008 61.300 -0.095 0.000 1.063 74 I CB 2.405 40.194 38.000 -0.352 0.000 1.248 74 I HN 0.412 nan 8.210 nan 0.000 0.424 75 V N 5.960 125.636 119.914 -0.397 0.000 2.370 75 V HA 0.353 4.470 4.120 -0.005 0.000 0.283 75 V C -0.842 175.042 176.094 -0.350 0.000 1.023 75 V CA -0.484 61.616 62.300 -0.333 0.000 0.857 75 V CB 0.938 32.488 31.823 -0.455 0.000 0.985 75 V HN 0.437 nan 8.190 nan 0.000 0.443 76 Y N 2.973 123.234 120.300 -0.065 0.000 2.387 76 Y HA 0.573 5.120 4.550 -0.004 0.000 0.336 76 Y C 0.372 176.261 175.900 -0.018 0.000 1.067 76 Y CA -0.417 57.660 58.100 -0.038 0.000 1.114 76 Y CB 1.859 40.266 38.460 -0.089 0.000 1.208 76 Y HN 0.640 nan 8.280 nan 0.000 0.458 77 E N 1.425 121.767 120.200 0.238 0.000 2.288 77 E HA 0.764 5.111 4.350 -0.005 0.000 0.268 77 E C -0.860 175.926 176.600 0.310 0.000 0.885 77 E CA -0.787 55.724 56.400 0.185 0.000 0.767 77 E CB 2.152 31.917 29.700 0.109 0.000 1.220 77 E HN 0.852 nan 8.360 nan 0.000 0.427 78 G N 1.109 110.082 108.800 0.288 0.000 2.339 78 G HA2 0.090 4.048 3.960 -0.005 0.000 0.302 78 G HA3 0.090 4.048 3.960 -0.005 0.000 0.302 78 G C -1.017 174.060 174.900 0.294 0.000 1.425 78 G CA -0.751 44.555 45.100 0.344 0.000 0.899 78 G HN 0.431 nan 8.290 nan 0.000 0.619 79 T N 1.040 115.702 114.554 0.180 0.000 2.902 79 T HA 0.345 4.693 4.350 -0.005 0.000 0.301 79 T C 0.775 175.610 174.700 0.224 0.000 1.012 79 T CA 1.803 63.986 62.100 0.138 0.000 1.151 79 T CB 0.657 69.556 68.868 0.052 0.000 0.946 79 T HN 1.150 nan 8.240 nan 0.000 0.542 80 D N 1.259 121.748 120.400 0.148 0.000 2.811 80 D HA -0.248 4.389 4.640 -0.005 0.000 0.231 80 D C 1.183 177.561 176.300 0.130 0.000 1.157 80 D CA 0.807 54.881 54.000 0.123 0.000 0.716 80 D CB -1.013 39.851 40.800 0.108 0.000 1.077 80 D HN 0.682 nan 8.370 nan 0.000 0.428 81 A N -0.307 122.581 122.820 0.113 0.000 1.908 81 A HA -0.141 4.176 4.320 -0.005 0.000 0.218 81 A C 2.442 179.890 177.584 -0.227 0.000 1.181 81 A CA 1.563 53.521 52.037 -0.132 0.000 0.627 81 A CB -0.446 18.498 19.000 -0.093 0.000 0.818 81 A HN 0.505 nan 8.150 nan 0.000 0.445 82 I N 0.202 120.719 120.570 -0.089 0.000 2.099 82 I HA -0.284 3.883 4.170 -0.005 0.000 0.239 82 I C 2.969 179.037 176.117 -0.083 0.000 1.066 82 I CA 1.951 63.205 61.300 -0.077 0.000 1.324 82 I CB -0.254 37.733 38.000 -0.022 0.000 1.037 82 I HN 0.506 nan 8.210 nan 0.000 0.401 83 S N 0.335 116.010 115.700 -0.041 0.000 2.406 83 S HA -0.088 4.379 4.470 -0.005 0.000 0.228 83 S C 2.044 176.627 174.600 -0.027 0.000 1.020 83 S CA 0.565 58.750 58.200 -0.025 0.000 0.965 83 S CB -0.110 63.092 63.200 0.002 0.000 0.798 83 S HN 0.225 nan 8.310 nan 0.000 0.488 84 K N 1.359 121.747 120.400 -0.020 0.000 2.057 84 K HA 0.183 4.501 4.320 -0.005 0.000 0.206 84 K C 2.070 178.625 176.600 -0.075 0.000 1.050 84 K CA 1.169 57.472 56.287 0.026 0.000 0.935 84 K CB -0.623 32.017 32.500 0.234 0.000 0.715 84 K HN 0.492 nan 8.250 nan 0.000 0.439 85 I N 0.728 121.142 120.570 -0.260 0.000 2.546 85 I HA -0.179 3.989 4.170 -0.005 0.000 0.255 85 I C 2.564 178.584 176.117 -0.163 0.000 1.163 85 I CA 0.563 61.681 61.300 -0.303 0.000 1.457 85 I CB -0.109 37.606 38.000 -0.475 0.000 1.092 85 I HN 0.096 nan 8.210 nan 0.000 0.434 86 R N 0.962 121.388 120.500 -0.124 0.000 2.073 86 R HA -0.119 4.218 4.340 -0.005 0.000 0.234 86 R C 2.341 178.609 176.300 -0.054 0.000 1.134 86 R CA 1.409 57.459 56.100 -0.083 0.000 0.952 86 R CB -0.442 29.822 30.300 -0.060 0.000 0.850 86 R HN 0.326 nan 8.270 nan 0.000 0.433 87 R N 0.109 120.586 120.500 -0.039 0.000 2.096 87 R HA -0.121 4.216 4.340 -0.005 0.000 0.235 87 R C 2.194 178.483 176.300 -0.019 0.000 1.127 87 R CA 0.935 57.025 56.100 -0.018 0.000 0.968 87 R CB -0.233 30.067 30.300 -0.000 0.000 0.861 87 R HN 0.039 nan 8.270 nan 0.000 0.440 88 L N 1.135 122.340 121.223 -0.030 0.000 2.093 88 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 88 L C 2.451 179.301 176.870 -0.035 0.000 1.085 88 L CA 1.683 56.507 54.840 -0.027 0.000 0.755 88 L CB -0.769 41.266 42.059 -0.041 0.000 0.904 88 L HN 0.222 nan 8.230 nan 0.000 0.435 89 Q N -0.568 119.203 119.800 -0.048 0.000 2.030 89 Q HA -0.040 4.297 4.340 -0.005 0.000 0.204 89 Q C 1.279 177.266 176.000 -0.022 0.000 0.986 89 Q CA 1.318 57.099 55.803 -0.037 0.000 0.843 89 Q CB -0.163 28.545 28.738 -0.050 0.000 0.904 89 Q HN 0.532 nan 8.270 nan 0.000 0.420 90 G N 1.015 109.802 108.800 -0.021 0.000 2.575 90 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.267 90 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.267 90 G C -0.430 174.465 174.900 -0.009 0.000 1.264 90 G CA 0.193 45.285 45.100 -0.013 0.000 0.935 90 G HN 0.850 nan 8.290 nan 0.000 0.568 91 N N -1.768 116.927 118.700 -0.008 0.000 2.525 91 N HA 0.573 5.310 4.740 -0.005 0.000 0.270 91 N C 1.071 176.574 175.510 -0.012 0.000 1.321 91 N CA -0.334 52.710 53.050 -0.010 0.000 0.797 91 N CB 1.009 39.492 38.487 -0.008 0.000 1.529 91 N HN 1.344 nan 8.380 nan 0.000 0.491 92 I N -2.063 118.497 120.570 -0.017 0.000 3.241 92 I HA 0.046 4.213 4.170 -0.005 0.000 0.280 92 I C 0.321 176.429 176.117 -0.015 0.000 1.320 92 I CA 0.721 62.010 61.300 -0.018 0.000 1.413 92 I CB -0.344 37.640 38.000 -0.027 0.000 1.060 92 I HN 0.435 nan 8.210 nan 0.000 0.500 93 L N 0.538 121.754 121.223 -0.012 0.000 2.221 93 L HA 0.148 4.485 4.340 -0.005 0.000 0.202 93 L C 0.705 177.570 176.870 -0.007 0.000 1.074 93 L CA 0.782 55.616 54.840 -0.010 0.000 0.795 93 L CB -0.003 42.051 42.059 -0.008 0.000 0.960 93 L HN 0.165 nan 8.230 nan 0.000 0.458 94 T N 1.548 116.098 114.554 -0.007 0.000 2.770 94 T HA 0.348 4.695 4.350 -0.005 0.000 0.297 94 T C -2.387 172.309 174.700 -0.005 0.000 0.997 94 T CA -1.253 60.843 62.100 -0.005 0.000 0.949 94 T CB 1.478 70.344 68.868 -0.004 0.000 0.941 94 T HN -0.167 nan 8.240 nan 0.000 0.457 95 P HA 0.369 nan 4.420 nan 0.000 0.271 95 P C 1.151 178.448 177.300 -0.005 0.000 1.233 95 P CA 0.482 63.579 63.100 -0.005 0.000 0.789 95 P CB 0.419 32.116 31.700 -0.005 0.000 0.951 96 G N -1.011 107.786 108.800 -0.005 0.000 2.254 96 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.225 96 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.225 96 G C 0.360 175.257 174.900 -0.005 0.000 1.003 96 G CA 0.343 45.441 45.100 -0.004 0.000 0.622 96 G HN 0.876 nan 8.290 nan 0.000 0.507 97 T N -1.119 113.431 114.554 -0.006 0.000 2.923 97 T HA 0.754 5.101 4.350 -0.005 0.000 0.281 97 T C 1.685 176.379 174.700 -0.009 0.000 0.995 97 T CA -0.139 61.956 62.100 -0.008 0.000 0.985 97 T CB 1.717 70.580 68.868 -0.009 0.000 1.114 97 T HN 0.181 nan 8.240 nan 0.000 0.548 98 I N 0.433 120.996 120.570 -0.011 0.000 2.099 98 I HA -0.164 4.003 4.170 -0.005 0.000 0.239 98 I C 3.164 179.278 176.117 -0.006 0.000 1.066 98 I CA 1.425 62.719 61.300 -0.010 0.000 1.324 98 I CB -0.332 37.661 38.000 -0.011 0.000 1.037 98 I HN 0.659 nan 8.210 nan 0.000 0.401 99 R N 0.524 121.021 120.500 -0.005 0.000 2.081 99 R HA -0.115 4.222 4.340 -0.005 0.000 0.235 99 R C 2.415 178.710 176.300 -0.008 0.000 1.131 99 R CA 1.413 57.510 56.100 -0.005 0.000 0.960 99 R CB -0.802 29.494 30.300 -0.006 0.000 0.856 99 R HN 0.497 nan 8.270 nan 0.000 0.436 100 G N 1.064 109.859 108.800 -0.008 0.000 2.469 100 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.220 100 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.220 100 G C 0.772 175.667 174.900 -0.008 0.000 1.136 100 G CA 1.263 46.358 45.100 -0.008 0.000 0.759 100 G HN 0.255 nan 8.290 nan 0.000 0.562 101 D N -0.515 119.881 120.400 -0.007 0.000 2.301 101 D HA 0.138 4.775 4.640 -0.005 0.000 0.206 101 D C 2.206 178.502 176.300 -0.006 0.000 0.979 101 D CA 0.361 54.357 54.000 -0.006 0.000 0.874 101 D CB 0.325 41.121 40.800 -0.006 0.000 0.968 101 D HN 0.370 nan 8.370 nan 0.000 0.510 102 L N -0.826 120.394 121.223 -0.005 0.000 3.039 102 L HA 0.480 4.817 4.340 -0.005 0.000 0.269 102 L C 0.488 177.357 176.870 -0.001 0.000 1.169 102 L CA -0.217 54.622 54.840 -0.003 0.000 0.986 102 L CB 0.780 42.837 42.059 -0.002 0.000 1.377 102 L HN -0.166 nan 8.230 nan 0.000 0.575 103 A N 0.109 122.926 122.820 -0.005 0.000 2.423 103 A HA 0.711 5.028 4.320 -0.005 0.000 0.304 103 A C -0.284 177.289 177.584 -0.019 0.000 1.104 103 A CA -0.239 51.792 52.037 -0.010 0.000 0.757 103 A CB 1.479 20.473 19.000 -0.009 0.000 1.313 103 A HN 0.056 nan 8.150 nan 0.000 0.423 104 N N -0.284 118.398 118.700 -0.029 0.000 2.228 104 N HA 0.148 4.886 4.740 -0.005 0.000 0.237 104 N C -1.581 173.899 175.510 -0.049 0.000 1.382 104 N CA -0.006 53.024 53.050 -0.033 0.000 0.787 104 N CB 0.526 38.998 38.487 -0.024 0.000 1.320 104 N HN 0.695 nan 8.380 nan 0.000 0.507 105 D N -0.631 119.726 120.400 -0.070 0.000 2.527 105 D HA 0.309 4.946 4.640 -0.005 0.000 0.233 105 D C 0.717 176.946 176.300 -0.119 0.000 1.063 105 D CA -0.612 53.327 54.000 -0.101 0.000 0.880 105 D CB 1.731 42.447 40.800 -0.140 0.000 1.457 105 D HN 0.013 nan 8.370 nan 0.000 0.475 106 I N 1.374 121.866 120.570 -0.130 0.000 2.761 106 I HA 0.194 4.361 4.170 -0.005 0.000 0.261 106 I C 1.432 177.415 176.117 -0.222 0.000 1.198 106 I CA 1.212 62.421 61.300 -0.151 0.000 1.482 106 I CB 0.232 38.152 38.000 -0.133 0.000 1.100 106 I HN 0.512 nan 8.210 nan 0.000 0.445 107 G N -0.714 107.930 108.800 -0.260 0.000 2.768 107 G HA2 0.087 4.044 3.960 -0.005 0.000 0.201 107 G HA3 0.087 4.044 3.960 -0.005 0.000 0.201 107 G C 0.391 174.983 174.900 -0.513 0.000 1.089 107 G CA -0.259 44.621 45.100 -0.366 0.000 0.787 107 G HN 0.346 nan 8.290 nan 0.000 0.547 108 E N 2.009 121.908 120.200 -0.501 0.000 1.924 108 E HA 0.146 4.494 4.350 -0.005 0.000 0.261 108 E C -0.359 176.146 176.600 -0.159 0.000 1.088 108 E CA -0.277 55.819 56.400 -0.507 0.000 0.909 108 E CB 0.351 29.803 29.700 -0.412 0.000 1.112 108 E HN 0.509 nan 8.360 nan 0.000 0.425 109 N N 3.601 122.266 118.700 -0.058 0.000 2.299 109 N HA 0.110 4.847 4.740 -0.005 0.000 0.246 109 N C 0.706 176.257 175.510 0.070 0.000 1.254 109 N CA -0.353 52.697 53.050 0.001 0.000 0.879 109 N CB 0.147 38.620 38.487 -0.024 0.000 1.214 109 N HN 0.445 nan 8.380 nan 0.000 0.510 110 L N -1.676 119.627 121.223 0.134 0.000 3.271 110 L HA -0.262 4.075 4.340 -0.005 0.000 0.385 110 L C -0.053 176.892 176.870 0.126 0.000 0.696 110 L CA 1.673 56.589 54.840 0.126 0.000 3.118 110 L CB -1.019 41.078 42.059 0.062 0.000 0.639 110 L HN 0.445 nan 8.230 nan 0.000 0.752 111 I N -1.003 119.639 120.570 0.120 0.000 2.692 111 I HA 0.427 4.594 4.170 -0.005 0.000 0.293 111 I C -0.703 175.508 176.117 0.158 0.000 1.200 111 I CA -0.633 60.735 61.300 0.114 0.000 1.036 111 I CB 1.993 40.028 38.000 0.059 0.000 1.258 111 I HN 0.184 nan 8.210 nan 0.000 0.421 112 H N 6.505 125.628 119.070 0.088 0.000 2.457 112 H HA 0.852 5.405 4.556 -0.004 0.000 0.335 112 H C -1.241 174.143 175.328 0.094 0.000 1.115 112 H CA -0.211 55.912 56.048 0.126 0.000 1.219 112 H CB 1.782 31.648 29.762 0.172 0.000 1.471 112 H HN 0.714 nan 8.280 nan 0.000 0.491 113 A N 3.541 125.987 122.820 -0.623 0.000 2.393 113 A HA 0.479 4.796 4.320 -0.005 0.000 0.306 113 A C -0.503 176.731 177.584 -0.583 0.000 1.050 113 A CA -0.806 50.982 52.037 -0.415 0.000 0.724 113 A CB 1.156 20.040 19.000 -0.193 0.000 1.248 113 A HN 0.793 nan 8.150 nan 0.000 0.424 114 S N 1.194 116.784 115.700 -0.185 0.000 2.558 114 S HA 0.140 4.607 4.470 -0.005 0.000 0.287 114 S C 0.597 175.171 174.600 -0.043 0.000 1.321 114 S CA 0.663 58.865 58.200 0.004 0.000 1.048 114 S CB 0.486 63.745 63.200 0.099 0.000 0.844 114 S HN 0.819 nan 8.310 nan 0.000 0.512 115 D N -0.685 119.724 120.400 0.014 0.000 2.398 115 D HA 0.126 4.763 4.640 -0.005 0.000 0.210 115 D C 0.249 176.563 176.300 0.023 0.000 1.094 115 D CA -0.126 53.881 54.000 0.011 0.000 0.839 115 D CB 0.006 40.828 40.800 0.037 0.000 0.963 115 D HN 0.429 nan 8.370 nan 0.000 0.506 116 S N -1.522 114.196 115.700 0.031 0.000 2.578 116 S HA 0.207 4.674 4.470 -0.005 0.000 0.272 116 S C 0.549 175.169 174.600 0.032 0.000 1.145 116 S CA -0.779 57.438 58.200 0.029 0.000 0.835 116 S CB 1.427 64.646 63.200 0.033 0.000 1.104 116 S HN -0.133 nan 8.310 nan 0.000 0.458 117 E N 0.989 121.206 120.200 0.028 0.000 2.070 117 E HA -0.211 4.136 4.350 -0.005 0.000 0.197 117 E C 0.738 177.359 176.600 0.034 0.000 1.004 117 E CA 2.009 58.426 56.400 0.029 0.000 0.805 117 E CB -0.272 29.443 29.700 0.025 0.000 0.744 117 E HN 0.666 nan 8.360 nan 0.000 0.451 118 D N 0.479 120.898 120.400 0.031 0.000 2.077 118 D HA -0.113 4.524 4.640 -0.005 0.000 0.196 118 D C 2.271 178.594 176.300 0.039 0.000 0.986 118 D CA 1.762 55.780 54.000 0.031 0.000 0.829 118 D CB -0.475 40.340 40.800 0.024 0.000 0.983 118 D HN 0.144 nan 8.370 nan 0.000 0.453 119 S N 1.015 116.741 115.700 0.045 0.000 2.400 119 S HA -0.131 4.336 4.470 -0.005 0.000 0.232 119 S C 2.159 176.807 174.600 0.080 0.000 1.025 119 S CA 1.330 59.564 58.200 0.056 0.000 0.993 119 S CB -0.394 62.849 63.200 0.072 0.000 0.808 119 S HN 0.270 nan 8.310 nan 0.000 0.478 120 A N 1.732 124.598 122.820 0.078 0.000 1.877 120 A HA 0.052 4.369 4.320 -0.005 0.000 0.216 120 A C 2.449 180.091 177.584 0.096 0.000 1.186 120 A CA 1.686 53.778 52.037 0.093 0.000 0.620 120 A CB -1.208 17.831 19.000 0.065 0.000 0.822 120 A HN 0.443 nan 8.150 nan 0.000 0.443 121 V N 0.591 120.548 119.914 0.071 0.000 2.255 121 V HA -0.275 3.842 4.120 -0.005 0.000 0.247 121 V C 2.443 178.583 176.094 0.076 0.000 1.051 121 V CA 2.472 64.813 62.300 0.068 0.000 1.018 121 V CB -0.849 31.002 31.823 0.048 0.000 0.641 121 V HN 0.628 nan 8.190 nan 0.000 0.445 122 D N 0.081 120.516 120.400 0.060 0.000 2.103 122 D HA -0.217 4.420 4.640 -0.005 0.000 0.190 122 D C 2.223 178.566 176.300 0.070 0.000 0.997 122 D CA 2.005 56.032 54.000 0.044 0.000 0.833 122 D CB -0.150 40.661 40.800 0.019 0.000 0.961 122 D HN 0.567 nan 8.370 nan 0.000 0.447 123 E N -0.352 119.915 120.200 0.112 0.000 2.110 123 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 123 E C 2.406 179.228 176.600 0.370 0.000 0.988 123 E CA 0.570 57.108 56.400 0.231 0.000 0.804 123 E CB -0.034 29.834 29.700 0.280 0.000 0.745 123 E HN 0.420 nan 8.360 nan 0.000 0.458 124 I N 1.073 121.816 120.570 0.289 0.000 2.226 124 I HA -0.288 3.879 4.170 -0.005 0.000 0.245 124 I C 2.658 178.965 176.117 0.317 0.000 1.100 124 I CA 1.317 62.815 61.300 0.329 0.000 1.374 124 I CB -0.595 37.518 38.000 0.189 0.000 1.057 124 I HN 0.174 nan 8.210 nan 0.000 0.413 125 S N 1.488 117.298 115.700 0.184 0.000 2.368 125 S HA -0.147 4.320 4.470 -0.005 0.000 0.225 125 S C 2.011 176.652 174.600 0.067 0.000 1.030 125 S CA 0.914 59.186 58.200 0.121 0.000 0.999 125 S CB -0.801 62.437 63.200 0.063 0.000 0.844 125 S HN 0.406 nan 8.310 nan 0.000 0.459 126 I N -0.324 120.242 120.570 -0.007 0.000 2.163 126 I HA -0.158 4.009 4.170 -0.005 0.000 0.243 126 I C 2.401 178.329 176.117 -0.315 0.000 1.085 126 I CA 1.769 62.923 61.300 -0.243 0.000 1.347 126 I CB -0.402 37.324 38.000 -0.458 0.000 1.044 126 I HN 0.367 nan 8.210 nan 0.000 0.408 127 W N -0.608 120.714 121.300 0.037 0.000 2.576 127 W HA 0.090 4.749 4.660 -0.002 0.000 0.275 127 W C 0.607 176.975 176.519 -0.250 0.000 1.241 127 W CA -0.065 57.227 57.345 -0.088 0.000 1.328 127 W CB 0.100 29.547 29.460 -0.022 0.000 1.092 127 W HN -0.133 nan 8.180 nan 0.000 0.586 128 F N 0.140 120.269 119.950 0.298 0.000 2.584 128 F HA 0.309 4.833 4.527 -0.005 0.000 0.328 128 F C -1.965 173.909 175.800 0.122 0.000 1.407 128 F CA -2.026 56.096 58.000 0.204 0.000 1.145 128 F CB 0.738 39.844 39.000 0.176 0.000 1.440 128 F HN -0.280 nan 8.300 nan 0.000 0.580 129 P HA -0.140 nan 4.420 nan 0.000 0.231 129 P C 1.335 178.703 177.300 0.113 0.000 1.158 129 P CA 0.858 64.026 63.100 0.114 0.000 0.763 129 P CB 0.308 32.038 31.700 0.051 0.000 0.805 130 E N -0.618 119.670 120.200 0.147 0.000 2.516 130 E HA 0.007 4.354 4.350 -0.005 0.000 0.199 130 E C 0.159 176.821 176.600 0.103 0.000 1.069 130 E CA 0.610 57.079 56.400 0.115 0.000 0.876 130 E CB -0.432 29.343 29.700 0.124 0.000 0.843 130 E HN 0.131 nan 8.360 nan 0.000 0.530 131 T N 0.000 114.624 114.554 0.117 0.000 3.816 131 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 131 T CA 0.000 62.150 62.100 0.083 0.000 1.349 131 T CB 0.000 68.909 68.868 0.069 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658