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 3cxh_1_G DATA FIRST_RESID 3 DATA SEQUENCE QSFTSIARIG DYILKSPVLS KLCVPVANQF INLAGYKKLG LKFDDLIAEE DATA SEQUENCE NPIMQTALRR LPEDESYARA YRIIRAHQTE LTHHLLPRNE WIKAQEDVPY DATA SEQUENCE LLPYILEAEA AAKEKDELDN IEVSK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.903 176.000 -0.162 0.000 1.003 3 Q CA 0.000 55.737 55.803 -0.111 0.000 1.022 3 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 4 S N 1.947 117.585 115.700 -0.102 0.000 2.617 4 S HA 0.381 4.851 4.470 0.000 0.000 0.269 4 S C 0.466 174.996 174.600 -0.116 0.000 1.292 4 S CA -0.379 57.790 58.200 -0.052 0.000 1.010 4 S CB 0.347 63.564 63.200 0.029 0.000 0.944 4 S HN 0.556 nan 8.310 nan 0.000 0.536 5 F N 0.894 120.854 119.950 0.016 0.000 2.407 5 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 5 F C 2.754 178.561 175.800 0.012 0.000 1.097 5 F CA 1.033 59.045 58.000 0.020 0.000 1.422 5 F CB -0.863 38.151 39.000 0.023 0.000 1.067 5 F HN 0.605 nan 8.300 nan 0.000 0.539 6 T N -1.319 113.332 114.554 0.163 0.000 2.708 6 T HA -0.216 4.134 4.350 0.000 0.000 0.266 6 T C 2.324 177.053 174.700 0.048 0.000 1.037 6 T CA 1.698 63.853 62.100 0.091 0.000 1.146 6 T CB -0.480 68.426 68.868 0.065 0.000 0.865 6 T HN 0.270 nan 8.240 nan 0.000 0.435 7 S N 0.664 116.375 115.700 0.018 0.000 2.368 7 S HA -0.046 4.424 4.470 0.000 0.000 0.225 7 S C 2.083 176.670 174.600 -0.021 0.000 1.030 7 S CA 0.904 59.096 58.200 -0.014 0.000 0.999 7 S CB -0.530 62.648 63.200 -0.037 0.000 0.844 7 S HN 0.471 nan 8.310 nan 0.000 0.459 8 I N 1.745 122.292 120.570 -0.038 0.000 2.226 8 I HA -0.163 4.007 4.170 0.000 0.000 0.245 8 I C 2.857 178.983 176.117 0.014 0.000 1.100 8 I CA 1.237 62.512 61.300 -0.042 0.000 1.374 8 I CB -0.563 37.379 38.000 -0.098 0.000 1.057 8 I HN 0.401 nan 8.210 nan 0.000 0.413 9 A N 0.595 123.448 122.820 0.056 0.000 1.969 9 A HA -0.217 4.103 4.320 0.000 0.000 0.218 9 A C 2.425 180.039 177.584 0.049 0.000 1.169 9 A CA 1.558 53.634 52.037 0.064 0.000 0.635 9 A CB -0.590 18.459 19.000 0.082 0.000 0.810 9 A HN 0.346 nan 8.150 nan 0.000 0.445 10 R N -0.108 120.414 120.500 0.038 0.000 2.070 10 R HA -0.088 4.252 4.340 0.000 0.000 0.233 10 R C 1.950 178.281 176.300 0.052 0.000 1.137 10 R CA 1.917 58.040 56.100 0.037 0.000 0.945 10 R CB -0.422 29.885 30.300 0.012 0.000 0.845 10 R HN 0.536 nan 8.270 nan 0.000 0.430 11 I N -0.023 120.562 120.570 0.024 0.000 2.179 11 I HA -0.188 3.982 4.170 0.000 0.000 0.242 11 I C 2.475 178.638 176.117 0.077 0.000 1.088 11 I CA 1.554 62.872 61.300 0.031 0.000 1.357 11 I CB -0.693 37.300 38.000 -0.013 0.000 1.051 11 I HN 0.444 nan 8.210 nan 0.000 0.409 12 G N 0.263 109.090 108.800 0.046 0.000 2.422 12 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 12 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 12 G C 1.213 176.145 174.900 0.054 0.000 1.140 12 G CA 0.799 45.923 45.100 0.040 0.000 0.775 12 G HN 0.287 nan 8.290 nan 0.000 0.545 13 D N -0.787 119.654 120.400 0.068 0.000 2.149 13 D HA -0.073 4.567 4.640 0.000 0.000 0.201 13 D C 1.863 178.206 176.300 0.072 0.000 0.972 13 D CA 0.442 54.477 54.000 0.059 0.000 0.835 13 D CB -0.309 40.526 40.800 0.057 0.000 0.966 13 D HN 0.357 nan 8.370 nan 0.000 0.476 14 Y N 1.389 121.684 120.300 -0.008 0.000 2.128 14 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 14 Y C 2.152 178.045 175.900 -0.011 0.000 1.154 14 Y CA 1.406 59.500 58.100 -0.009 0.000 1.149 14 Y CB -0.360 38.093 38.460 -0.012 0.000 0.976 14 Y HN -0.096 nan 8.280 nan 0.000 0.505 15 I N -0.888 119.731 120.570 0.082 0.000 2.226 15 I HA -0.301 3.869 4.170 0.000 0.000 0.245 15 I C 2.050 178.130 176.117 -0.061 0.000 1.100 15 I CA 0.873 62.171 61.300 -0.002 0.000 1.374 15 I CB -0.390 37.641 38.000 0.051 0.000 1.057 15 I HN 0.241 nan 8.210 nan 0.000 0.413 16 L N 0.651 121.855 121.223 -0.032 0.000 2.141 16 L HA -0.167 4.173 4.340 0.000 0.000 0.209 16 L C 2.229 179.062 176.870 -0.061 0.000 1.094 16 L CA 1.808 56.628 54.840 -0.034 0.000 0.763 16 L CB -0.709 41.345 42.059 -0.009 0.000 0.908 16 L HN 0.143 nan 8.230 nan 0.000 0.437 17 K N -1.736 118.607 120.400 -0.096 0.000 2.365 17 K HA 0.054 4.374 4.320 0.000 0.000 0.197 17 K C 0.833 177.336 176.600 -0.161 0.000 1.042 17 K CA 0.182 56.401 56.287 -0.113 0.000 0.987 17 K CB 0.127 32.561 32.500 -0.111 0.000 0.779 17 K HN 0.116 nan 8.250 nan 0.000 0.484 18 S N 1.538 117.104 115.700 -0.224 0.000 2.411 18 S HA 0.193 4.663 4.470 0.000 0.000 0.294 18 S C -2.110 172.416 174.600 -0.124 0.000 1.115 18 S CA -1.930 56.136 58.200 -0.222 0.000 1.071 18 S CB 0.943 63.938 63.200 -0.343 0.000 0.967 18 S HN -0.120 nan 8.310 nan 0.000 0.488 19 P HA -0.115 nan 4.420 nan 0.000 0.218 19 P C 1.368 178.640 177.300 -0.047 0.000 1.148 19 P CA 0.680 63.746 63.100 -0.057 0.000 0.822 19 P CB 0.120 31.792 31.700 -0.046 0.000 0.784 20 V N -0.465 119.417 119.914 -0.053 0.000 2.244 20 V HA -0.186 3.934 4.120 0.000 0.000 0.244 20 V C 2.362 178.437 176.094 -0.031 0.000 1.042 20 V CA 1.577 63.855 62.300 -0.036 0.000 1.006 20 V CB -1.224 30.579 31.823 -0.032 0.000 0.641 20 V HN 0.033 nan 8.190 nan 0.000 0.446 21 L N 0.037 121.235 121.223 -0.041 0.000 2.093 21 L HA -0.099 4.241 4.340 0.000 0.000 0.208 21 L C 2.698 179.552 176.870 -0.025 0.000 1.085 21 L CA 2.091 56.917 54.840 -0.024 0.000 0.755 21 L CB -1.777 40.273 42.059 -0.015 0.000 0.904 21 L HN 0.447 nan 8.230 nan 0.000 0.435 22 S N 0.197 115.874 115.700 -0.039 0.000 2.359 22 S HA -0.233 4.237 4.470 0.000 0.000 0.223 22 S C 1.908 176.497 174.600 -0.019 0.000 1.039 22 S CA 1.599 59.781 58.200 -0.030 0.000 1.042 22 S CB 0.017 63.194 63.200 -0.037 0.000 0.915 22 S HN 0.435 nan 8.310 nan 0.000 0.439 23 K N 0.051 120.440 120.400 -0.019 0.000 2.365 23 K HA 0.047 4.367 4.320 0.000 0.000 0.199 23 K C 1.857 178.452 176.600 -0.009 0.000 1.045 23 K CA 0.702 56.983 56.287 -0.012 0.000 0.962 23 K CB -0.131 32.362 32.500 -0.012 0.000 0.759 23 K HN 0.332 nan 8.250 nan 0.000 0.469 24 L N -0.226 120.991 121.223 -0.010 0.000 2.253 24 L HA 0.034 4.374 4.340 0.000 0.000 0.205 24 L C 1.796 178.660 176.870 -0.009 0.000 1.078 24 L CA 1.340 56.175 54.840 -0.008 0.000 0.805 24 L CB 0.019 42.073 42.059 -0.008 0.000 0.963 24 L HN 0.051 nan 8.230 nan 0.000 0.459 25 C N -2.080 117.213 119.300 -0.011 0.000 2.541 25 C HA 0.097 4.558 4.460 0.000 0.000 0.284 25 C C 2.612 177.595 174.990 -0.012 0.000 1.341 25 C CA 0.414 59.422 59.018 -0.016 0.000 1.732 25 C CB -0.189 27.541 27.740 -0.017 0.000 2.126 25 C HN 0.378 nan 8.230 nan 0.000 0.505 26 V N 2.355 122.265 119.914 -0.007 0.000 2.282 26 V HA -0.178 3.942 4.120 0.000 0.000 0.249 26 V C -0.311 175.790 176.094 0.011 0.000 1.057 26 V CA 2.407 64.708 62.300 0.002 0.000 1.032 26 V CB -1.834 29.991 31.823 0.002 0.000 0.645 26 V HN 0.393 nan 8.190 nan 0.000 0.447 27 P HA -0.099 nan 4.420 nan 0.000 0.218 27 P C 1.861 179.175 177.300 0.024 0.000 1.148 27 P CA 1.161 64.270 63.100 0.015 0.000 0.822 27 P CB -0.051 31.655 31.700 0.010 0.000 0.784 28 V N 0.172 120.096 119.914 0.016 0.000 2.307 28 V HA -0.228 3.892 4.120 0.000 0.000 0.245 28 V C 2.447 178.572 176.094 0.052 0.000 1.045 28 V CA 2.258 64.570 62.300 0.020 0.000 1.024 28 V CB -1.734 30.081 31.823 -0.014 0.000 0.651 28 V HN 0.099 nan 8.190 nan 0.000 0.449 29 A N 0.278 123.120 122.820 0.036 0.000 1.969 29 A HA -0.193 4.127 4.320 0.000 0.000 0.218 29 A C 2.067 179.726 177.584 0.124 0.000 1.169 29 A CA 1.757 53.841 52.037 0.079 0.000 0.635 29 A CB -0.587 18.429 19.000 0.026 0.000 0.810 29 A HN 0.610 nan 8.150 nan 0.000 0.445 30 N N -0.544 118.200 118.700 0.073 0.000 2.142 30 N HA -0.160 4.580 4.740 0.000 0.000 0.186 30 N C 1.899 177.441 175.510 0.053 0.000 1.023 30 N CA 1.605 54.688 53.050 0.054 0.000 0.852 30 N CB -0.297 38.211 38.487 0.034 0.000 0.998 30 N HN 0.547 nan 8.380 nan 0.000 0.424 31 Q N 0.559 120.400 119.800 0.070 0.000 2.119 31 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 31 Q C 1.802 177.859 176.000 0.095 0.000 0.972 31 Q CA 1.009 56.850 55.803 0.063 0.000 0.847 31 Q CB -0.528 28.249 28.738 0.065 0.000 0.903 31 Q HN 0.398 nan 8.270 nan 0.000 0.433 32 F N -0.265 119.674 119.950 -0.019 0.000 2.102 32 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 32 F C 1.724 177.516 175.800 -0.013 0.000 1.105 32 F CA 1.349 59.341 58.000 -0.013 0.000 1.239 32 F CB -0.037 38.957 39.000 -0.011 0.000 0.991 32 F HN 0.071 nan 8.300 nan 0.000 0.474 33 I N 0.482 121.048 120.570 -0.008 0.000 2.286 33 I HA -0.326 3.844 4.170 0.000 0.000 0.248 33 I C 1.839 177.791 176.117 -0.276 0.000 1.115 33 I CA 1.105 62.323 61.300 -0.136 0.000 1.392 33 I CB -0.628 37.369 38.000 -0.005 0.000 1.065 33 I HN 0.237 nan 8.210 nan 0.000 0.418 34 N N 0.910 119.503 118.700 -0.178 0.000 2.188 34 N HA -0.081 4.659 4.740 0.000 0.000 0.184 34 N C 1.948 177.330 175.510 -0.213 0.000 1.018 34 N CA 1.170 54.103 53.050 -0.196 0.000 0.858 34 N CB -0.289 38.142 38.487 -0.094 0.000 0.989 34 N HN 0.331 nan 8.380 nan 0.000 0.426 35 L N 0.671 121.791 121.223 -0.172 0.000 2.156 35 L HA -0.009 4.331 4.340 0.000 0.000 0.208 35 L C 2.340 179.078 176.870 -0.220 0.000 1.095 35 L CA 0.591 55.337 54.840 -0.156 0.000 0.770 35 L CB -0.429 41.575 42.059 -0.091 0.000 0.914 35 L HN 0.089 nan 8.230 nan 0.000 0.439 36 A N 0.031 122.657 122.820 -0.322 0.000 1.940 36 A HA -0.127 4.193 4.320 0.000 0.000 0.219 36 A C 2.031 179.494 177.584 -0.202 0.000 1.176 36 A CA 1.636 53.499 52.037 -0.290 0.000 0.631 36 A CB -0.903 17.933 19.000 -0.274 0.000 0.814 36 A HN 0.560 nan 8.150 nan 0.000 0.446 37 G N -2.027 106.583 108.800 -0.317 0.000 2.189 37 G HA2 -0.432 3.528 3.960 0.000 0.000 0.267 37 G HA3 -0.432 3.528 3.960 0.000 0.000 0.267 37 G C 0.739 175.459 174.900 -0.300 0.000 0.975 37 G CA 1.187 46.084 45.100 -0.338 0.000 0.644 37 G HN 1.382 nan 8.290 nan 0.000 0.537 38 Y N -0.056 120.137 120.300 -0.178 0.000 2.333 38 Y HA 0.186 4.736 4.550 0.000 0.000 0.290 38 Y C 2.373 178.176 175.900 -0.161 0.000 1.144 38 Y CA 1.508 59.525 58.100 -0.139 0.000 1.228 38 Y CB -0.477 37.945 38.460 -0.063 0.000 0.985 38 Y HN 0.259 nan 8.280 nan 0.000 0.542 39 K N 0.826 120.969 120.400 -0.430 0.000 2.211 39 K HA -0.080 4.240 4.320 0.000 0.000 0.203 39 K C 1.738 178.076 176.600 -0.436 0.000 1.050 39 K CA 1.315 57.420 56.287 -0.304 0.000 0.945 39 K CB -0.104 32.173 32.500 -0.371 0.000 0.732 39 K HN 0.392 nan 8.250 nan 0.000 0.451 40 K N 0.457 120.407 120.400 -0.751 0.000 2.439 40 K HA -0.016 4.304 4.320 0.000 0.000 0.197 40 K C 1.400 177.738 176.600 -0.437 0.000 1.041 40 K CA 0.617 56.181 56.287 -1.205 0.000 0.970 40 K CB 0.184 31.970 32.500 -1.190 0.000 0.773 40 K HN 0.118 nan 8.250 nan 0.000 0.479 41 L N -0.636 120.455 121.223 -0.221 0.000 2.640 41 L HA 0.174 4.514 4.340 0.000 0.000 0.230 41 L C 0.876 177.729 176.870 -0.029 0.000 1.123 41 L CA 0.064 54.858 54.840 -0.078 0.000 0.900 41 L CB 0.512 42.528 42.059 -0.073 0.000 1.146 41 L HN 0.359 nan 8.230 nan 0.000 0.484 42 G N 0.240 109.036 108.800 -0.006 0.000 2.132 42 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 42 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 42 G C -0.030 174.900 174.900 0.051 0.000 0.989 42 G CA -0.364 44.765 45.100 0.048 0.000 0.676 42 G HN 0.061 nan 8.290 nan 0.000 0.522 43 L N -0.052 121.219 121.223 0.079 0.000 2.344 43 L HA 0.595 4.935 4.340 0.000 0.000 0.272 43 L C 0.751 177.768 176.870 0.245 0.000 1.035 43 L CA -0.392 54.514 54.840 0.109 0.000 0.807 43 L CB 1.306 43.403 42.059 0.063 0.000 1.237 43 L HN 0.116 nan 8.230 nan 0.000 0.442 44 K N 0.831 121.341 120.400 0.183 0.000 2.118 44 K HA 0.193 4.513 4.320 0.000 0.000 0.254 44 K C 0.701 177.333 176.600 0.052 0.000 0.961 44 K CA -0.587 55.856 56.287 0.262 0.000 0.876 44 K CB 1.511 34.184 32.500 0.288 0.000 1.077 44 K HN 0.322 nan 8.250 nan 0.000 0.440 45 F N 2.275 122.159 119.950 -0.111 0.000 2.120 45 F HA -0.254 4.273 4.527 0.000 0.000 0.300 45 F C 1.248 176.911 175.800 -0.229 0.000 1.095 45 F CA 1.959 59.673 58.000 -0.476 0.000 1.249 45 F CB 0.027 38.871 39.000 -0.259 0.000 0.995 45 F HN 0.629 nan 8.300 nan 0.000 0.480 46 D N 0.332 120.574 120.400 -0.263 0.000 2.311 46 D HA -0.154 4.486 4.640 0.000 0.000 0.212 46 D C 1.684 177.784 176.300 -0.334 0.000 0.972 46 D CA 1.255 55.003 54.000 -0.420 0.000 0.887 46 D CB -0.444 39.988 40.800 -0.613 0.000 0.915 46 D HN 0.405 nan 8.370 nan 0.000 0.497 47 D N -0.507 119.792 120.400 -0.170 0.000 2.269 47 D HA -0.059 4.581 4.640 0.000 0.000 0.208 47 D C 1.760 177.928 176.300 -0.219 0.000 0.963 47 D CA 0.197 54.144 54.000 -0.088 0.000 0.864 47 D CB 0.090 40.876 40.800 -0.024 0.000 0.936 47 D HN 0.176 nan 8.370 nan 0.000 0.505 48 L N 0.713 121.685 121.223 -0.419 0.000 2.395 48 L HA 0.094 4.434 4.340 0.000 0.000 0.218 48 L C 0.782 177.445 176.870 -0.344 0.000 1.130 48 L CA 0.244 54.834 54.840 -0.418 0.000 0.826 48 L CB -0.438 41.257 42.059 -0.607 0.000 0.941 48 L HN -0.026 nan 8.230 nan 0.000 0.451 49 I N 0.897 121.243 120.570 -0.374 0.000 2.662 49 I HA -0.014 4.156 4.170 0.000 0.000 0.285 49 I C 0.987 177.056 176.117 -0.081 0.000 1.161 49 I CA -0.245 60.949 61.300 -0.177 0.000 1.415 49 I CB 0.094 38.015 38.000 -0.131 0.000 1.385 49 I HN 0.074 nan 8.210 nan 0.000 0.552 50 A N 6.402 129.207 122.820 -0.026 0.000 2.548 50 A HA 0.027 4.347 4.320 0.000 0.000 0.247 50 A C 1.191 178.778 177.584 0.005 0.000 1.067 50 A CA -0.112 51.921 52.037 -0.007 0.000 0.757 50 A CB -0.092 18.915 19.000 0.011 0.000 0.996 50 A HN 0.918 nan 8.150 nan 0.000 0.504 51 E N 1.587 121.783 120.200 -0.006 0.000 2.481 51 E HA 0.056 4.406 4.350 0.000 0.000 0.198 51 E C -0.429 176.172 176.600 0.002 0.000 1.027 51 E CA 0.088 56.485 56.400 -0.006 0.000 0.900 51 E CB 0.050 29.739 29.700 -0.017 0.000 0.993 51 E HN 0.654 nan 8.360 nan 0.000 0.482 52 E N 3.089 123.293 120.200 0.007 0.000 2.676 52 E HA 0.107 4.457 4.350 0.000 0.000 0.318 52 E C -0.649 175.957 176.600 0.011 0.000 1.514 52 E CA -0.090 56.315 56.400 0.007 0.000 1.667 52 E CB -0.497 29.207 29.700 0.007 0.000 1.336 52 E HN 0.372 nan 8.360 nan 0.000 0.492 53 N N -1.679 117.029 118.700 0.013 0.000 2.591 53 N HA 0.214 4.954 4.740 0.000 0.000 0.263 53 N C -2.542 172.977 175.510 0.015 0.000 1.308 53 N CA -1.706 51.355 53.050 0.018 0.000 0.837 53 N CB 1.773 40.279 38.487 0.031 0.000 1.548 53 N HN -0.293 nan 8.380 nan 0.000 0.493 54 P HA -0.114 nan 4.420 nan 0.000 0.215 54 P C 1.680 178.988 177.300 0.012 0.000 1.163 54 P CA 0.995 64.102 63.100 0.012 0.000 0.894 54 P CB 0.213 31.921 31.700 0.014 0.000 0.791 55 I N -1.596 118.986 120.570 0.021 0.000 2.091 55 I HA -0.248 3.922 4.170 0.000 0.000 0.239 55 I C 2.261 178.378 176.117 -0.000 0.000 1.061 55 I CA 1.876 63.189 61.300 0.020 0.000 1.317 55 I CB -1.502 36.525 38.000 0.046 0.000 1.031 55 I HN 0.025 nan 8.210 nan 0.000 0.401 56 M N -0.022 119.577 119.600 -0.002 0.000 2.149 56 M HA -0.200 4.280 4.480 0.000 0.000 0.261 56 M C 2.202 178.483 176.300 -0.032 0.000 1.064 56 M CA 1.565 56.848 55.300 -0.029 0.000 1.102 56 M CB -1.010 31.579 32.600 -0.018 0.000 1.369 56 M HN 0.326 nan 8.290 nan 0.000 0.408 57 Q N -1.078 118.711 119.800 -0.018 0.000 2.079 57 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 57 Q C 2.159 178.142 176.000 -0.028 0.000 0.974 57 Q CA 2.144 57.934 55.803 -0.022 0.000 0.840 57 Q CB -0.990 27.740 28.738 -0.013 0.000 0.898 57 Q HN 0.641 nan 8.270 nan 0.000 0.430 58 T N -0.299 114.244 114.554 -0.017 0.000 2.821 58 T HA -0.007 4.343 4.350 0.000 0.000 0.267 58 T C 1.895 176.579 174.700 -0.026 0.000 1.046 58 T CA 1.381 63.472 62.100 -0.015 0.000 1.139 58 T CB -0.061 68.808 68.868 0.002 0.000 0.871 58 T HN 0.230 nan 8.240 nan 0.000 0.454 59 A N 1.416 124.220 122.820 -0.026 0.000 1.877 59 A HA 0.177 4.497 4.320 0.000 0.000 0.216 59 A C 2.451 179.957 177.584 -0.129 0.000 1.186 59 A CA 1.447 53.463 52.037 -0.035 0.000 0.620 59 A CB -0.930 18.052 19.000 -0.030 0.000 0.822 59 A HN 0.572 nan 8.150 nan 0.000 0.443 60 L N -1.084 120.078 121.223 -0.102 0.000 2.201 60 L HA -0.138 4.202 4.340 0.000 0.000 0.212 60 L C 2.759 179.550 176.870 -0.132 0.000 1.105 60 L CA 1.508 56.281 54.840 -0.111 0.000 0.775 60 L CB -0.373 41.645 42.059 -0.067 0.000 0.913 60 L HN 0.484 nan 8.230 nan 0.000 0.440 61 R N 0.315 120.750 120.500 -0.108 0.000 2.090 61 R HA -0.116 4.224 4.340 0.000 0.000 0.228 61 R C 2.264 178.485 176.300 -0.133 0.000 1.110 61 R CA 1.048 57.089 56.100 -0.098 0.000 0.973 61 R CB 0.064 30.328 30.300 -0.060 0.000 0.869 61 R HN 0.134 nan 8.270 nan 0.000 0.440 62 R N 0.071 120.472 120.500 -0.166 0.000 2.236 62 R HA 0.055 4.395 4.340 0.000 0.000 0.208 62 R C 0.117 176.157 176.300 -0.434 0.000 1.036 62 R CA 0.003 55.982 56.100 -0.201 0.000 1.001 62 R CB -0.092 30.161 30.300 -0.078 0.000 0.896 62 R HN 0.062 nan 8.270 nan 0.000 0.464 63 L N 2.832 123.736 121.223 -0.532 0.000 2.513 63 L HA 0.123 4.463 4.340 0.000 0.000 0.272 63 L C -2.097 174.580 176.870 -0.322 0.000 1.187 63 L CA -1.762 52.726 54.840 -0.586 0.000 0.895 63 L CB 0.216 42.061 42.059 -0.358 0.000 1.147 63 L HN -0.035 nan 8.230 nan 0.000 0.483 64 P HA -0.025 nan 4.420 nan 0.000 0.265 64 P C 0.294 177.474 177.300 -0.200 0.000 1.187 64 P CA 0.062 63.076 63.100 -0.143 0.000 0.766 64 P CB 0.531 32.201 31.700 -0.050 0.000 0.820 65 E N 1.423 121.487 120.200 -0.228 0.000 2.108 65 E HA -0.262 4.088 4.350 0.000 0.000 0.203 65 E C 1.231 177.534 176.600 -0.494 0.000 1.022 65 E CA 1.763 57.906 56.400 -0.430 0.000 0.823 65 E CB -0.174 29.353 29.700 -0.287 0.000 0.744 65 E HN 0.538 nan 8.360 nan 0.000 0.456 66 D N 0.407 120.709 120.400 -0.163 0.000 2.123 66 D HA -0.156 4.484 4.640 0.000 0.000 0.196 66 D C 1.762 178.028 176.300 -0.056 0.000 0.992 66 D CA 1.109 55.103 54.000 -0.010 0.000 0.833 66 D CB -0.207 40.610 40.800 0.030 0.000 0.954 66 D HN 0.333 nan 8.370 nan 0.000 0.455 67 E N 0.295 120.422 120.200 -0.120 0.000 2.152 67 E HA -0.073 4.277 4.350 0.000 0.000 0.192 67 E C 1.994 178.477 176.600 -0.195 0.000 0.983 67 E CA 0.512 56.814 56.400 -0.163 0.000 0.818 67 E CB 0.032 29.637 29.700 -0.158 0.000 0.758 67 E HN 0.035 nan 8.360 nan 0.000 0.467 68 S N -0.083 115.478 115.700 -0.231 0.000 2.383 68 S HA -0.139 4.331 4.470 0.000 0.000 0.227 68 S C 1.813 176.331 174.600 -0.137 0.000 1.026 68 S CA 0.904 58.970 58.200 -0.224 0.000 0.981 68 S CB -0.220 62.787 63.200 -0.322 0.000 0.818 68 S HN 0.357 nan 8.310 nan 0.000 0.472 69 Y N 1.221 121.501 120.300 -0.033 0.000 2.242 69 Y HA -0.022 4.528 4.550 -0.000 0.000 0.291 69 Y C 2.817 178.725 175.900 0.013 0.000 1.137 69 Y CA 0.571 58.665 58.100 -0.010 0.000 1.181 69 Y CB -0.381 38.068 38.460 -0.019 0.000 0.989 69 Y HN 0.405 nan 8.280 nan 0.000 0.527 70 A N 0.394 123.290 122.820 0.125 0.000 1.898 70 A HA -0.190 4.130 4.320 0.000 0.000 0.216 70 A C 2.196 179.818 177.584 0.065 0.000 1.181 70 A CA 1.499 53.590 52.037 0.090 0.000 0.620 70 A CB -0.640 18.363 19.000 0.003 0.000 0.819 70 A HN 0.393 nan 8.150 nan 0.000 0.442 71 R N -0.315 120.164 120.500 -0.036 0.000 2.073 71 R HA -0.118 4.222 4.340 0.000 0.000 0.234 71 R C 2.335 178.655 176.300 0.033 0.000 1.134 71 R CA 1.437 57.512 56.100 -0.042 0.000 0.952 71 R CB -0.434 29.832 30.300 -0.057 0.000 0.850 71 R HN 0.435 nan 8.270 nan 0.000 0.433 72 A N 0.274 123.136 122.820 0.070 0.000 1.892 72 A HA -0.259 4.061 4.320 0.000 0.000 0.218 72 A C 2.045 179.701 177.584 0.121 0.000 1.188 72 A CA 1.627 53.723 52.037 0.099 0.000 0.631 72 A CB -1.006 18.077 19.000 0.139 0.000 0.822 72 A HN 0.634 nan 8.150 nan 0.000 0.447 73 Y N 0.593 120.918 120.300 0.041 0.000 2.181 73 Y HA -0.174 4.376 4.550 0.000 0.000 0.288 73 Y C 2.494 178.413 175.900 0.031 0.000 1.146 73 Y CA 1.925 60.046 58.100 0.035 0.000 1.164 73 Y CB -0.334 38.143 38.460 0.028 0.000 0.982 73 Y HN 0.263 nan 8.280 nan 0.000 0.515 74 R N -0.039 120.405 120.500 -0.093 0.000 2.105 74 R HA -0.162 4.178 4.340 0.000 0.000 0.239 74 R C 2.268 178.464 176.300 -0.173 0.000 1.135 74 R CA 1.970 57.968 56.100 -0.170 0.000 0.967 74 R CB -0.541 29.742 30.300 -0.028 0.000 0.861 74 R HN 0.418 nan 8.270 nan 0.000 0.442 75 I N 0.592 121.108 120.570 -0.090 0.000 2.202 75 I HA -0.270 3.900 4.170 0.000 0.000 0.242 75 I C 2.338 178.448 176.117 -0.012 0.000 1.091 75 I CA 1.354 62.619 61.300 -0.058 0.000 1.368 75 I CB -0.265 37.751 38.000 0.027 0.000 1.058 75 I HN 0.098 nan 8.210 nan 0.000 0.410 76 I N 0.282 120.847 120.570 -0.009 0.000 2.226 76 I HA -0.298 3.872 4.170 0.000 0.000 0.245 76 I C 2.826 178.899 176.117 -0.074 0.000 1.100 76 I CA 1.191 62.501 61.300 0.018 0.000 1.374 76 I CB -0.454 37.554 38.000 0.015 0.000 1.057 76 I HN 0.221 nan 8.210 nan 0.000 0.413 77 R N 1.318 121.651 120.500 -0.278 0.000 2.081 77 R HA -0.193 4.147 4.340 0.000 0.000 0.235 77 R C 2.315 178.522 176.300 -0.154 0.000 1.131 77 R CA 1.772 57.690 56.100 -0.304 0.000 0.960 77 R CB -0.270 29.659 30.300 -0.619 0.000 0.856 77 R HN 0.368 nan 8.270 nan 0.000 0.436 78 A N 0.104 122.827 122.820 -0.163 0.000 1.877 78 A HA -0.191 4.129 4.320 0.000 0.000 0.216 78 A C 1.883 179.387 177.584 -0.134 0.000 1.186 78 A CA 1.698 53.643 52.037 -0.152 0.000 0.620 78 A CB -0.846 18.028 19.000 -0.211 0.000 0.822 78 A HN 0.551 nan 8.150 nan 0.000 0.443 79 H N -1.517 117.513 119.070 -0.066 0.000 2.352 79 H HA -0.150 4.406 4.556 0.000 0.000 0.299 79 H C 2.333 177.627 175.328 -0.057 0.000 1.097 79 H CA 1.851 57.866 56.048 -0.055 0.000 1.311 79 H CB 0.066 29.800 29.762 -0.048 0.000 1.377 79 H HN 0.582 nan 8.280 nan 0.000 0.504 80 Q N 0.227 120.066 119.800 0.065 0.000 2.046 80 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 80 Q C 2.127 178.128 176.000 0.002 0.000 0.975 80 Q CA 2.222 58.038 55.803 0.022 0.000 0.836 80 Q CB -0.330 28.416 28.738 0.012 0.000 0.896 80 Q HN 0.364 nan 8.270 nan 0.000 0.428 81 T N 0.508 115.061 114.554 -0.002 0.000 2.708 81 T HA -0.168 4.182 4.350 0.000 0.000 0.266 81 T C 1.518 176.211 174.700 -0.012 0.000 1.037 81 T CA 1.457 63.566 62.100 0.016 0.000 1.146 81 T CB -0.396 68.485 68.868 0.022 0.000 0.865 81 T HN 0.393 nan 8.240 nan 0.000 0.435 82 E N 1.777 121.951 120.200 -0.042 0.000 2.085 82 E HA -0.140 4.210 4.350 0.000 0.000 0.194 82 E C 2.020 178.502 176.600 -0.197 0.000 0.994 82 E CA 1.046 57.401 56.400 -0.075 0.000 0.801 82 E CB -0.558 29.110 29.700 -0.054 0.000 0.743 82 E HN 0.588 nan 8.360 nan 0.000 0.453 83 L N -0.511 120.611 121.223 -0.169 0.000 2.275 83 L HA 0.062 4.402 4.340 0.000 0.000 0.215 83 L C 2.089 178.700 176.870 -0.431 0.000 1.119 83 L CA 2.038 56.711 54.840 -0.278 0.000 0.790 83 L CB -1.494 40.499 42.059 -0.109 0.000 0.919 83 L HN 0.157 nan 8.230 nan 0.000 0.443 84 T N -4.785 109.628 114.554 -0.235 0.000 3.129 84 T HA 0.014 4.364 4.350 0.000 0.000 0.251 84 T C 0.493 175.103 174.700 -0.149 0.000 1.117 84 T CA 0.327 62.372 62.100 -0.092 0.000 1.034 84 T CB -0.778 68.170 68.868 0.133 0.000 0.968 84 T HN 0.581 nan 8.240 nan 0.000 0.526 85 H N 0.404 119.434 119.070 -0.067 0.000 2.839 85 H HA -0.125 4.431 4.556 0.000 0.000 0.298 85 H C -0.248 174.877 175.328 -0.338 0.000 1.224 85 H CA 1.139 57.081 56.048 -0.176 0.000 1.144 85 H CB -2.323 27.321 29.762 -0.197 0.000 1.372 85 H HN 0.710 nan 8.280 nan 0.000 0.408 86 H N -1.515 117.600 119.070 0.076 0.000 2.869 86 H HA 0.746 5.302 4.556 0.000 0.000 0.342 86 H C 0.522 175.889 175.328 0.066 0.000 1.250 86 H CA -0.765 55.328 56.048 0.076 0.000 1.217 86 H CB 1.634 31.436 29.762 0.066 0.000 1.917 86 H HN -0.012 nan 8.280 nan 0.000 0.586 87 L N 0.733 122.114 121.223 0.263 0.000 2.271 87 L HA 0.421 4.761 4.340 0.000 0.000 0.265 87 L C -0.477 176.545 176.870 0.254 0.000 1.013 87 L CA -0.990 53.975 54.840 0.208 0.000 0.820 87 L CB 1.439 43.641 42.059 0.240 0.000 1.352 87 L HN 0.217 nan 8.230 nan 0.000 0.443 88 L N 0.955 122.362 121.223 0.307 0.000 2.453 88 L HA 0.293 4.633 4.340 0.000 0.000 0.261 88 L C -2.106 174.944 176.870 0.301 0.000 1.179 88 L CA -1.615 53.397 54.840 0.287 0.000 0.813 88 L CB 0.577 42.819 42.059 0.305 0.000 1.110 88 L HN 0.230 nan 8.230 nan 0.000 0.466 89 P HA 0.039 nan 4.420 nan 0.000 0.266 89 P C 0.085 177.215 177.300 -0.285 0.000 1.195 89 P CA -0.269 62.797 63.100 -0.056 0.000 0.768 89 P CB 0.462 32.134 31.700 -0.047 0.000 0.838 90 R N 3.246 123.400 120.500 -0.576 0.000 2.159 90 R HA -0.251 4.089 4.340 0.000 0.000 0.249 90 R C 1.435 177.320 176.300 -0.691 0.000 1.136 90 R CA 2.566 57.998 56.100 -1.113 0.000 0.951 90 R CB -1.888 27.961 30.300 -0.753 0.000 0.876 90 R HN 0.707 nan 8.270 nan 0.000 0.440 91 N N 0.449 118.954 118.700 -0.324 0.000 2.573 91 N HA -0.115 4.625 4.740 0.000 0.000 0.187 91 N C 0.989 176.475 175.510 -0.039 0.000 1.107 91 N CA 0.839 53.801 53.050 -0.147 0.000 0.918 91 N CB -0.025 38.405 38.487 -0.096 0.000 0.966 91 N HN 0.417 nan 8.380 nan 0.000 0.448 92 E N -1.091 119.106 120.200 -0.005 0.000 2.481 92 E HA 0.036 4.386 4.350 0.000 0.000 0.198 92 E C -0.444 176.320 176.600 0.273 0.000 1.027 92 E CA -0.456 56.019 56.400 0.126 0.000 0.900 92 E CB 0.195 29.972 29.700 0.128 0.000 0.993 92 E HN 0.336 nan 8.360 nan 0.000 0.482 93 W N 1.453 122.764 121.300 0.018 0.000 2.158 93 W HA 0.077 4.737 4.660 0.000 0.000 0.339 93 W C 0.736 177.269 176.519 0.023 0.000 1.294 93 W CA -1.004 56.349 57.345 0.013 0.000 1.231 93 W CB 0.057 29.515 29.460 -0.003 0.000 1.143 93 W HN -0.079 nan 8.180 nan 0.000 0.571 94 I N 3.320 124.023 120.570 0.222 0.000 2.648 94 I HA -0.035 4.135 4.170 0.000 0.000 0.284 94 I C 0.698 176.905 176.117 0.150 0.000 1.153 94 I CA -0.268 61.126 61.300 0.158 0.000 1.426 94 I CB -0.095 37.987 38.000 0.137 0.000 1.381 94 I HN 0.225 nan 8.210 nan 0.000 0.571 95 K N 4.203 124.682 120.400 0.132 0.000 2.098 95 K HA 0.453 4.773 4.320 0.000 0.000 0.258 95 K C 0.969 177.626 176.600 0.094 0.000 0.973 95 K CA -0.508 55.846 56.287 0.112 0.000 0.898 95 K CB 1.401 33.959 32.500 0.096 0.000 1.057 95 K HN 0.635 nan 8.250 nan 0.000 0.447 96 A N 2.013 124.879 122.820 0.076 0.000 1.958 96 A HA -0.269 4.051 4.320 0.000 0.000 0.221 96 A C 1.763 179.396 177.584 0.081 0.000 1.178 96 A CA 1.776 53.855 52.037 0.070 0.000 0.642 96 A CB -0.455 18.577 19.000 0.054 0.000 0.816 96 A HN 0.771 nan 8.150 nan 0.000 0.453 97 Q N -0.287 119.558 119.800 0.075 0.000 2.311 97 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 97 Q C 1.580 177.632 176.000 0.087 0.000 0.954 97 Q CA 1.408 57.255 55.803 0.073 0.000 0.885 97 Q CB -0.147 28.627 28.738 0.059 0.000 0.963 97 Q HN 0.819 nan 8.270 nan 0.000 0.471 98 E N 0.506 120.764 120.200 0.097 0.000 2.318 98 E HA -0.065 4.285 4.350 0.000 0.000 0.193 98 E C 0.144 176.831 176.600 0.145 0.000 0.998 98 E CA 0.324 56.789 56.400 0.109 0.000 0.859 98 E CB 0.159 29.921 29.700 0.104 0.000 0.812 98 E HN 0.197 nan 8.360 nan 0.000 0.492 99 D N 1.640 122.136 120.400 0.159 0.000 2.767 99 D HA 0.024 4.664 4.640 0.000 0.000 0.231 99 D C -0.859 175.567 176.300 0.209 0.000 1.105 99 D CA 0.028 54.158 54.000 0.216 0.000 1.024 99 D CB -0.198 40.739 40.800 0.228 0.000 1.123 99 D HN -0.209 nan 8.370 nan 0.000 0.470 100 V N 3.030 123.068 119.914 0.208 0.000 2.607 100 V HA 0.272 4.392 4.120 0.000 0.000 0.289 100 V C -1.640 174.587 176.094 0.221 0.000 1.053 100 V CA -1.358 61.056 62.300 0.191 0.000 0.996 100 V CB 1.757 33.683 31.823 0.171 0.000 0.995 100 V HN 0.333 nan 8.190 nan 0.000 0.476 101 P HA 0.071 nan 4.420 nan 0.000 0.237 101 P C 0.211 177.515 177.300 0.005 0.000 1.788 101 P CA -0.147 62.986 63.100 0.055 0.000 1.061 101 P CB -0.376 31.358 31.700 0.058 0.000 1.967 102 Y N 0.511 120.858 120.300 0.078 0.000 2.352 102 Y HA -0.057 4.493 4.550 -0.000 0.000 0.292 102 Y C 1.563 177.550 175.900 0.144 0.000 1.136 102 Y CA 0.706 58.862 58.100 0.093 0.000 1.227 102 Y CB -0.852 37.657 38.460 0.082 0.000 0.991 102 Y HN 0.071 nan 8.280 nan 0.000 0.545 103 L N -0.357 120.480 121.223 -0.643 0.000 2.463 103 L HA 0.157 4.497 4.340 0.000 0.000 0.219 103 L C 1.961 178.730 176.870 -0.169 0.000 1.088 103 L CA 0.552 55.212 54.840 -0.300 0.000 0.849 103 L CB -0.729 40.975 42.059 -0.591 0.000 1.012 103 L HN 0.370 nan 8.230 nan 0.000 0.468 104 L N 1.474 122.555 121.223 -0.237 0.000 1.997 104 L HA -0.137 4.203 4.340 0.000 0.000 0.216 104 L C -0.555 176.217 176.870 -0.165 0.000 1.074 104 L CA 2.422 57.133 54.840 -0.215 0.000 0.763 104 L CB -1.634 40.359 42.059 -0.110 0.000 0.890 104 L HN 0.221 nan 8.230 nan 0.000 0.434 105 P HA -0.233 nan 4.420 nan 0.000 0.216 105 P C 1.313 178.432 177.300 -0.302 0.000 1.150 105 P CA 1.833 64.778 63.100 -0.258 0.000 0.837 105 P CB -0.252 31.233 31.700 -0.359 0.000 0.786 106 Y N -0.250 119.996 120.300 -0.090 0.000 2.263 106 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 106 Y C 2.736 178.574 175.900 -0.103 0.000 1.130 106 Y CA 0.681 58.733 58.100 -0.081 0.000 1.179 106 Y CB -1.028 37.386 38.460 -0.075 0.000 0.998 106 Y HN -0.182 nan 8.280 nan 0.000 0.532 107 I N -0.383 120.169 120.570 -0.030 0.000 2.252 107 I HA -0.293 3.877 4.170 0.000 0.000 0.245 107 I C 2.013 178.093 176.117 -0.061 0.000 1.102 107 I CA 1.294 62.522 61.300 -0.121 0.000 1.385 107 I CB -0.427 37.333 38.000 -0.400 0.000 1.064 107 I HN 0.222 nan 8.210 nan 0.000 0.414 108 L N 0.297 121.481 121.223 -0.065 0.000 2.141 108 L HA -0.196 4.144 4.340 0.000 0.000 0.209 108 L C 2.575 179.438 176.870 -0.011 0.000 1.094 108 L CA 1.272 56.103 54.840 -0.015 0.000 0.763 108 L CB -0.506 41.540 42.059 -0.022 0.000 0.908 108 L HN 0.330 nan 8.230 nan 0.000 0.437 109 E N 0.444 120.627 120.200 -0.028 0.000 2.072 109 E HA -0.205 4.145 4.350 0.000 0.000 0.190 109 E C 2.253 178.859 176.600 0.010 0.000 0.982 109 E CA 1.065 57.456 56.400 -0.015 0.000 0.803 109 E CB 0.051 29.736 29.700 -0.025 0.000 0.755 109 E HN 0.428 nan 8.360 nan 0.000 0.453 110 A N 1.191 124.023 122.820 0.021 0.000 1.902 110 A HA -0.217 4.103 4.320 0.000 0.000 0.217 110 A C 1.945 179.544 177.584 0.025 0.000 1.181 110 A CA 1.621 53.673 52.037 0.025 0.000 0.623 110 A CB -0.501 18.514 19.000 0.026 0.000 0.818 110 A HN 0.313 nan 8.150 nan 0.000 0.443 111 E N -0.345 119.873 120.200 0.030 0.000 2.077 111 E HA -0.118 4.232 4.350 0.000 0.000 0.193 111 E C 2.341 178.959 176.600 0.031 0.000 0.989 111 E CA 0.921 57.346 56.400 0.042 0.000 0.800 111 E CB -0.281 29.459 29.700 0.067 0.000 0.746 111 E HN 0.614 nan 8.360 nan 0.000 0.452 112 A N 1.460 124.294 122.820 0.024 0.000 1.933 112 A HA -0.121 4.199 4.320 0.000 0.000 0.218 112 A C 2.367 179.959 177.584 0.015 0.000 1.175 112 A CA 1.701 53.748 52.037 0.017 0.000 0.628 112 A CB -0.541 18.466 19.000 0.011 0.000 0.814 112 A HN 0.295 nan 8.150 nan 0.000 0.444 113 A N -0.228 122.600 122.820 0.015 0.000 1.898 113 A HA 0.215 4.535 4.320 0.000 0.000 0.216 113 A C 2.492 180.085 177.584 0.014 0.000 1.181 113 A CA 1.936 53.981 52.037 0.013 0.000 0.620 113 A CB -0.951 18.058 19.000 0.014 0.000 0.819 113 A HN 1.012 nan 8.150 nan 0.000 0.442 114 A N -0.266 122.565 122.820 0.017 0.000 1.930 114 A HA -0.134 4.186 4.320 0.000 0.000 0.217 114 A C 2.134 179.727 177.584 0.016 0.000 1.175 114 A CA 1.904 53.952 52.037 0.017 0.000 0.627 114 A CB -0.416 18.597 19.000 0.022 0.000 0.815 114 A HN 0.540 nan 8.150 nan 0.000 0.443 115 K N -0.216 120.194 120.400 0.017 0.000 2.057 115 K HA -0.182 4.138 4.320 0.000 0.000 0.206 115 K C 2.060 178.667 176.600 0.011 0.000 1.050 115 K CA 1.551 57.846 56.287 0.014 0.000 0.935 115 K CB -0.163 32.347 32.500 0.016 0.000 0.715 115 K HN 0.622 nan 8.250 nan 0.000 0.439 116 E N 0.902 121.108 120.200 0.010 0.000 2.077 116 E HA -0.244 4.106 4.350 0.000 0.000 0.193 116 E C 1.982 178.587 176.600 0.007 0.000 0.989 116 E CA 1.279 57.684 56.400 0.008 0.000 0.800 116 E CB 0.055 29.759 29.700 0.008 0.000 0.746 116 E HN 0.204 nan 8.360 nan 0.000 0.452 117 K N 0.448 120.853 120.400 0.008 0.000 2.097 117 K HA -0.219 4.102 4.320 0.000 0.000 0.206 117 K C 1.809 178.413 176.600 0.007 0.000 1.049 117 K CA 1.858 58.149 56.287 0.007 0.000 0.933 117 K CB -0.131 32.374 32.500 0.008 0.000 0.717 117 K HN 0.083 nan 8.250 nan 0.000 0.442 118 D N 0.283 120.687 120.400 0.007 0.000 2.117 118 D HA -0.142 4.498 4.640 0.000 0.000 0.198 118 D C 1.474 177.777 176.300 0.005 0.000 0.982 118 D CA 1.332 55.336 54.000 0.006 0.000 0.828 118 D CB 0.226 41.030 40.800 0.008 0.000 0.967 118 D HN 0.307 nan 8.370 nan 0.000 0.464 119 E N -0.368 119.835 120.200 0.005 0.000 2.072 119 E HA -0.088 4.262 4.350 0.000 0.000 0.191 119 E C 2.211 178.813 176.600 0.003 0.000 0.985 119 E CA 0.621 57.023 56.400 0.004 0.000 0.801 119 E CB -0.009 29.693 29.700 0.004 0.000 0.750 119 E HN 0.375 nan 8.360 nan 0.000 0.452 120 L N 0.963 122.188 121.223 0.004 0.000 2.217 120 L HA -0.119 4.221 4.340 0.000 0.000 0.211 120 L C 1.452 178.324 176.870 0.003 0.000 1.107 120 L CA 0.536 55.378 54.840 0.003 0.000 0.783 120 L CB -0.103 41.959 42.059 0.004 0.000 0.919 120 L HN 0.039 nan 8.230 nan 0.000 0.442 121 D N -0.044 120.358 120.400 0.004 0.000 2.347 121 D HA -0.054 4.586 4.640 0.000 0.000 0.215 121 D C 0.974 177.276 176.300 0.003 0.000 0.976 121 D CA 0.776 54.777 54.000 0.003 0.000 0.884 121 D CB 0.089 40.891 40.800 0.004 0.000 0.915 121 D HN 0.334 nan 8.370 nan 0.000 0.526 122 N N 0.542 119.244 118.700 0.002 0.000 2.299 122 N HA 0.113 4.853 4.740 0.000 0.000 0.246 122 N C 0.148 175.659 175.510 0.001 0.000 1.254 122 N CA -0.103 52.948 53.050 0.002 0.000 0.879 122 N CB 1.419 39.907 38.487 0.002 0.000 1.214 122 N HN 0.227 nan 8.380 nan 0.000 0.510 123 I N 0.124 120.695 120.570 0.002 0.000 2.683 123 I HA 0.082 4.252 4.170 0.000 0.000 0.286 123 I C 0.314 176.432 176.117 0.001 0.000 1.175 123 I CA 0.286 61.587 61.300 0.001 0.000 1.429 123 I CB 0.363 38.364 38.000 0.002 0.000 1.371 123 I HN -0.185 nan 8.210 nan 0.000 0.569 124 E N 4.402 124.602 120.200 0.001 0.000 2.242 124 E HA 0.510 4.860 4.350 0.000 0.000 0.275 124 E C -1.004 175.596 176.600 0.000 0.000 1.002 124 E CA -0.869 55.531 56.400 0.000 0.000 0.841 124 E CB 2.888 32.588 29.700 -0.000 0.000 1.109 124 E HN 0.511 nan 8.360 nan 0.000 0.394 125 V N 2.101 122.015 119.914 0.000 0.000 2.417 125 V HA 0.312 4.432 4.120 0.000 0.000 0.291 125 V C -0.788 175.306 176.094 0.000 0.000 1.024 125 V CA -0.276 62.024 62.300 0.000 0.000 0.861 125 V CB 1.684 33.507 31.823 0.000 0.000 0.985 125 V HN 0.608 nan 8.190 nan 0.000 0.436 126 S N 6.113 121.813 115.700 0.000 0.000 2.422 126 S HA 0.579 5.049 4.470 0.000 0.000 0.298 126 S C -0.072 174.528 174.600 0.000 0.000 1.118 126 S CA -0.634 57.566 58.200 -0.000 0.000 1.083 126 S CB 0.460 63.660 63.200 -0.000 0.000 0.971 126 S HN 0.815 nan 8.310 nan 0.000 0.478 127 K N 0.000 120.400 120.400 0.000 0.000 2.780 127 K HA 0.000 4.320 4.320 0.000 0.000 0.191 127 K CA 0.000 56.287 56.287 0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543