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 2oif_1_G DATA FIRST_RESID 8 DATA SEQUENCE VVFSEEKEAL VLKSWAIMKK DSANLGLRFF LKIFEIAPSA RQMFPFLRDS DATA SEQUENCE DVPLETNPKL KTHAVSVFVM TCEAAAQLRK AGKITVRETT LKRLGGTHLK DATA SEQUENCE YGVADGHFEV TRFALLETIK EALPADMWGP EMRNAWGEAY DQLVAAIKQE DATA SEQUENCE MKPA 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.109 176.094 0.025 0.000 1.182 8 V CA 0.000 62.305 62.300 0.008 0.000 1.235 8 V CB 0.000 31.824 31.823 0.001 0.000 1.184 9 V N 2.324 122.254 119.914 0.026 0.000 2.572 9 V HA 0.245 4.365 4.120 0.000 0.000 0.291 9 V C 0.194 176.346 176.094 0.096 0.000 1.039 9 V CA 0.221 62.553 62.300 0.054 0.000 1.055 9 V CB 0.128 31.970 31.823 0.033 0.000 0.969 9 V HN 0.497 nan 8.190 nan 0.000 0.482 10 F N 5.057 124.970 119.950 -0.062 0.000 2.537 10 F HA -0.018 4.509 4.527 0.000 0.000 0.402 10 F C 1.286 177.043 175.800 -0.071 0.000 1.005 10 F CA 0.588 58.542 58.000 -0.076 0.000 1.203 10 F CB 0.219 39.161 39.000 -0.097 0.000 0.955 10 F HN 0.762 nan 8.300 nan 0.000 0.547 11 S N 4.067 119.558 115.700 -0.347 0.000 2.573 11 S HA -0.008 4.462 4.470 0.000 0.000 0.277 11 S C 1.302 175.735 174.600 -0.280 0.000 1.346 11 S CA 0.033 58.066 58.200 -0.277 0.000 1.034 11 S CB 0.849 63.886 63.200 -0.271 0.000 0.879 11 S HN 0.869 nan 8.310 nan 0.000 0.528 12 E N 1.277 121.381 120.200 -0.160 0.000 2.118 12 E HA -0.209 4.141 4.350 0.000 0.000 0.195 12 E C 1.766 178.275 176.600 -0.152 0.000 0.992 12 E CA 1.651 57.978 56.400 -0.121 0.000 0.804 12 E CB -0.118 29.536 29.700 -0.076 0.000 0.741 12 E HN 0.880 nan 8.360 nan 0.000 0.458 13 E N 0.032 120.124 120.200 -0.180 0.000 2.107 13 E HA -0.156 4.194 4.350 0.000 0.000 0.191 13 E C 2.056 178.515 176.600 -0.236 0.000 0.982 13 E CA 0.830 57.128 56.400 -0.170 0.000 0.809 13 E CB 0.089 29.701 29.700 -0.147 0.000 0.756 13 E HN 0.143 nan 8.360 nan 0.000 0.459 14 K N 0.933 121.090 120.400 -0.405 0.000 2.057 14 K HA -0.150 4.170 4.320 0.000 0.000 0.206 14 K C 2.174 178.519 176.600 -0.426 0.000 1.050 14 K CA 1.025 56.959 56.287 -0.588 0.000 0.935 14 K CB 0.008 31.793 32.500 -1.192 0.000 0.715 14 K HN 0.061 nan 8.250 nan 0.000 0.439 15 E N 0.738 120.738 120.200 -0.334 0.000 2.097 15 E HA -0.255 4.095 4.350 0.000 0.000 0.196 15 E C 1.903 178.480 176.600 -0.038 0.000 1.000 15 E CA 1.288 57.673 56.400 -0.024 0.000 0.804 15 E CB -0.072 29.643 29.700 0.024 0.000 0.740 15 E HN 0.328 nan 8.360 nan 0.000 0.454 16 A N 1.060 123.839 122.820 -0.069 0.000 1.908 16 A HA -0.177 4.143 4.320 0.000 0.000 0.218 16 A C 2.243 179.821 177.584 -0.010 0.000 1.181 16 A CA 1.350 53.369 52.037 -0.030 0.000 0.627 16 A CB -0.698 18.277 19.000 -0.041 0.000 0.818 16 A HN 0.316 nan 8.150 nan 0.000 0.445 17 L N -0.695 120.498 121.223 -0.049 0.000 2.017 17 L HA -0.171 4.169 4.340 0.000 0.000 0.208 17 L C 2.569 179.463 176.870 0.040 0.000 1.073 17 L CA 1.219 56.054 54.840 -0.008 0.000 0.745 17 L CB -0.593 41.425 42.059 -0.069 0.000 0.894 17 L HN 0.255 nan 8.230 nan 0.000 0.432 18 V N 0.073 119.921 119.914 -0.110 0.000 2.295 18 V HA -0.297 3.823 4.120 0.000 0.000 0.246 18 V C 2.395 178.552 176.094 0.105 0.000 1.049 18 V CA 1.718 63.876 62.300 -0.236 0.000 1.024 18 V CB -0.404 31.128 31.823 -0.485 0.000 0.648 18 V HN 0.335 nan 8.190 nan 0.000 0.447 19 L N 0.395 121.677 121.223 0.098 0.000 2.046 19 L HA -0.220 4.120 4.340 0.000 0.000 0.208 19 L C 2.654 179.650 176.870 0.210 0.000 1.077 19 L CA 2.307 57.254 54.840 0.177 0.000 0.747 19 L CB -0.712 41.412 42.059 0.109 0.000 0.896 19 L HN 0.484 nan 8.230 nan 0.000 0.432 20 K N -0.107 120.393 120.400 0.166 0.000 2.217 20 K HA -0.071 4.249 4.320 0.000 0.000 0.202 20 K C 2.124 178.847 176.600 0.205 0.000 1.051 20 K CA 1.363 57.739 56.287 0.149 0.000 0.952 20 K CB -0.265 32.299 32.500 0.106 0.000 0.736 20 K HN 0.270 nan 8.250 nan 0.000 0.453 21 S N 0.806 116.697 115.700 0.319 0.000 2.371 21 S HA -0.158 4.312 4.470 0.000 0.000 0.224 21 S C 1.865 176.734 174.600 0.449 0.000 1.029 21 S CA 0.363 58.804 58.200 0.401 0.000 0.978 21 S CB -1.184 62.371 63.200 0.592 0.000 0.833 21 S HN 0.626 nan 8.310 nan 0.000 0.466 22 W N 2.627 124.128 121.300 0.335 0.000 2.402 22 W HA -0.049 4.611 4.660 0.000 0.000 0.286 22 W C 2.349 178.959 176.519 0.152 0.000 1.221 22 W CA 0.828 58.331 57.345 0.263 0.000 1.257 22 W CB -0.286 29.344 29.460 0.284 0.000 1.120 22 W HN 0.462 nan 8.180 nan 0.000 0.551 23 A N 1.208 124.050 122.820 0.036 0.000 1.917 23 A HA -0.245 4.075 4.320 0.000 0.000 0.219 23 A C 1.915 179.425 177.584 -0.123 0.000 1.182 23 A CA 2.170 54.142 52.037 -0.108 0.000 0.633 23 A CB -0.986 18.014 19.000 -0.000 0.000 0.819 23 A HN 0.395 nan 8.150 nan 0.000 0.448 24 I N -1.099 119.460 120.570 -0.017 0.000 2.235 24 I HA -0.226 3.944 4.170 0.000 0.000 0.241 24 I C 2.713 178.806 176.117 -0.041 0.000 1.085 24 I CA 1.333 62.624 61.300 -0.014 0.000 1.378 24 I CB -0.276 37.750 38.000 0.044 0.000 1.076 24 I HN 0.300 nan 8.210 nan 0.000 0.415 25 M N 0.209 119.824 119.600 0.026 0.000 2.229 25 M HA -0.207 4.273 4.480 0.000 0.000 0.264 25 M C 2.313 178.573 176.300 -0.067 0.000 1.063 25 M CA 1.482 56.844 55.300 0.103 0.000 1.114 25 M CB -0.464 32.366 32.600 0.383 0.000 1.387 25 M HN 0.101 nan 8.290 nan 0.000 0.420 26 K N 1.235 121.278 120.400 -0.595 0.000 2.152 26 K HA -0.166 4.154 4.320 0.000 0.000 0.206 26 K C 1.552 177.959 176.600 -0.321 0.000 1.048 26 K CA 1.385 57.121 56.287 -0.918 0.000 0.933 26 K CB 0.080 31.773 32.500 -1.344 0.000 0.721 26 K HN 0.249 nan 8.250 nan 0.000 0.447 27 K N -0.332 119.942 120.400 -0.211 0.000 2.504 27 K HA -0.093 4.227 4.320 0.000 0.000 0.195 27 K C 0.435 177.005 176.600 -0.050 0.000 1.036 27 K CA 0.969 57.192 56.287 -0.107 0.000 0.984 27 K CB 0.208 32.656 32.500 -0.088 0.000 0.788 27 K HN 0.116 nan 8.250 nan 0.000 0.488 28 D N -0.802 119.585 120.400 -0.022 0.000 2.636 28 D HA 0.013 4.653 4.640 0.000 0.000 0.270 28 D C 1.124 177.445 176.300 0.035 0.000 1.430 28 D CA 0.022 54.021 54.000 -0.001 0.000 0.796 28 D CB 0.317 41.107 40.800 -0.017 0.000 1.117 28 D HN -0.017 nan 8.370 nan 0.000 0.480 29 S N -0.644 115.123 115.700 0.113 0.000 2.400 29 S HA -0.205 4.265 4.470 0.000 0.000 0.232 29 S C 2.156 176.835 174.600 0.132 0.000 1.025 29 S CA 1.188 59.545 58.200 0.262 0.000 0.993 29 S CB -0.216 63.240 63.200 0.426 0.000 0.808 29 S HN 0.212 nan 8.310 nan 0.000 0.478 30 A N 2.770 125.633 122.820 0.072 0.000 1.858 30 A HA -0.158 4.162 4.320 0.000 0.000 0.216 30 A C 2.169 179.742 177.584 -0.017 0.000 1.190 30 A CA 2.017 54.074 52.037 0.033 0.000 0.617 30 A CB -1.502 17.509 19.000 0.019 0.000 0.827 30 A HN 0.673 nan 8.150 nan 0.000 0.443 31 N N -0.025 118.653 118.700 -0.036 0.000 2.084 31 N HA -0.110 4.630 4.740 0.000 0.000 0.190 31 N C 1.577 177.013 175.510 -0.123 0.000 1.030 31 N CA 1.904 54.918 53.050 -0.061 0.000 0.849 31 N CB -0.405 38.051 38.487 -0.053 0.000 1.012 31 N HN 0.473 nan 8.380 nan 0.000 0.423 32 L N -0.579 120.516 121.223 -0.215 0.000 2.027 32 L HA -0.009 4.331 4.340 0.000 0.000 0.206 32 L C 2.513 179.020 176.870 -0.606 0.000 1.074 32 L CA 1.321 55.882 54.840 -0.465 0.000 0.745 32 L CB -1.144 40.510 42.059 -0.675 0.000 0.898 32 L HN 0.338 nan 8.230 nan 0.000 0.433 33 G N 0.382 108.866 108.800 -0.528 0.000 2.476 33 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 33 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 33 G C 1.570 176.542 174.900 0.120 0.000 1.164 33 G CA 1.011 46.060 45.100 -0.084 0.000 0.768 33 G HN 0.203 nan 8.290 nan 0.000 0.560 34 L N 0.587 121.821 121.223 0.019 0.000 2.017 34 L HA 0.067 4.407 4.340 0.000 0.000 0.208 34 L C 2.944 179.848 176.870 0.057 0.000 1.073 34 L CA 1.692 56.562 54.840 0.049 0.000 0.745 34 L CB -0.626 41.438 42.059 0.009 0.000 0.894 34 L HN 0.162 nan 8.230 nan 0.000 0.432 35 R N -1.538 118.956 120.500 -0.010 0.000 2.103 35 R HA -0.238 4.102 4.340 0.000 0.000 0.242 35 R C 2.228 178.545 176.300 0.027 0.000 1.142 35 R CA 1.826 57.916 56.100 -0.018 0.000 0.960 35 R CB -0.795 29.459 30.300 -0.077 0.000 0.858 35 R HN 0.390 nan 8.270 nan 0.000 0.439 36 F N 0.952 120.810 119.950 -0.152 0.000 2.069 36 F HA -0.197 4.331 4.527 0.000 0.000 0.298 36 F C 1.737 177.399 175.800 -0.230 0.000 1.113 36 F CA 1.304 59.200 58.000 -0.174 0.000 1.214 36 F CB -0.722 38.202 39.000 -0.126 0.000 0.978 36 F HN -0.144 nan 8.300 nan 0.000 0.474 37 F N 0.474 120.178 119.950 -0.410 0.000 2.186 37 F HA -0.147 4.380 4.527 0.000 0.000 0.299 37 F C 2.373 177.831 175.800 -0.571 0.000 1.090 37 F CA 1.284 58.876 58.000 -0.679 0.000 1.307 37 F CB -0.871 37.842 39.000 -0.477 0.000 1.019 37 F HN -0.031 nan 8.300 nan 0.000 0.489 38 L N -0.394 120.802 121.223 -0.045 0.000 2.083 38 L HA -0.228 4.112 4.340 0.000 0.000 0.209 38 L C 2.460 179.310 176.870 -0.033 0.000 1.083 38 L CA 1.296 56.162 54.840 0.043 0.000 0.752 38 L CB -0.590 41.508 42.059 0.065 0.000 0.899 38 L HN 0.045 nan 8.230 nan 0.000 0.433 39 K N 1.101 121.450 120.400 -0.086 0.000 2.057 39 K HA -0.118 4.202 4.320 0.000 0.000 0.206 39 K C 1.853 178.387 176.600 -0.110 0.000 1.050 39 K CA 1.376 57.632 56.287 -0.052 0.000 0.935 39 K CB -0.308 32.184 32.500 -0.013 0.000 0.715 39 K HN 0.159 nan 8.250 nan 0.000 0.439 40 I N 0.021 120.387 120.570 -0.339 0.000 2.151 40 I HA -0.283 3.887 4.170 0.000 0.000 0.243 40 I C 1.599 177.576 176.117 -0.233 0.000 1.080 40 I CA 1.318 62.364 61.300 -0.423 0.000 1.339 40 I CB -0.333 37.132 38.000 -0.892 0.000 1.039 40 I HN 0.066 nan 8.210 nan 0.000 0.409 41 F N 0.589 120.519 119.950 -0.033 0.000 2.456 41 F HA -0.077 4.450 4.527 0.000 0.000 0.298 41 F C 2.473 178.278 175.800 0.009 0.000 1.104 41 F CA 0.745 58.745 58.000 0.000 0.000 1.435 41 F CB -0.907 38.092 39.000 -0.002 0.000 1.078 41 F HN 0.162 nan 8.300 nan 0.000 0.546 42 E N 0.835 121.120 120.200 0.141 0.000 2.072 42 E HA -0.182 4.168 4.350 0.000 0.000 0.191 42 E C 2.219 178.863 176.600 0.073 0.000 0.985 42 E CA 1.370 57.825 56.400 0.092 0.000 0.801 42 E CB -0.167 29.571 29.700 0.063 0.000 0.750 42 E HN 0.383 nan 8.360 nan 0.000 0.452 43 I N 0.473 121.081 120.570 0.062 0.000 2.286 43 I HA -0.107 4.063 4.170 0.000 0.000 0.245 43 I C 1.024 177.170 176.117 0.048 0.000 1.104 43 I CA 0.838 62.163 61.300 0.040 0.000 1.397 43 I CB 0.167 38.188 38.000 0.035 0.000 1.072 43 I HN 0.039 nan 8.210 nan 0.000 0.417 44 A N 0.256 123.131 122.820 0.091 0.000 3.030 44 A HA 0.465 4.785 4.320 0.000 0.000 0.335 44 A C -1.924 175.769 177.584 0.183 0.000 1.089 44 A CA -1.089 51.018 52.037 0.116 0.000 0.807 44 A CB -0.068 19.005 19.000 0.121 0.000 1.099 44 A HN -0.032 nan 8.150 nan 0.000 0.474 45 P HA -0.240 nan 4.420 nan 0.000 0.217 45 P C 1.913 179.263 177.300 0.084 0.000 1.151 45 P CA 2.214 65.382 63.100 0.114 0.000 0.849 45 P CB 0.219 31.955 31.700 0.060 0.000 0.787 46 S N -0.689 115.064 115.700 0.088 0.000 2.419 46 S HA -0.131 4.339 4.470 0.000 0.000 0.233 46 S C 2.048 176.716 174.600 0.114 0.000 1.016 46 S CA 1.076 59.321 58.200 0.074 0.000 0.974 46 S CB -1.345 61.899 63.200 0.074 0.000 0.786 46 S HN 0.133 nan 8.310 nan 0.000 0.492 47 A N 2.313 125.264 122.820 0.219 0.000 2.024 47 A HA -0.075 4.245 4.320 0.000 0.000 0.220 47 A C 2.272 180.034 177.584 0.297 0.000 1.164 47 A CA 1.422 53.648 52.037 0.316 0.000 0.643 47 A CB -0.839 18.448 19.000 0.477 0.000 0.806 47 A HN 0.604 nan 8.150 nan 0.000 0.451 48 R N -0.691 119.811 120.500 0.002 0.000 2.117 48 R HA -0.192 4.149 4.340 0.000 0.000 0.243 48 R C 1.748 177.960 176.300 -0.147 0.000 1.143 48 R CA 1.682 57.515 56.100 -0.445 0.000 0.968 48 R CB -0.191 29.753 30.300 -0.593 0.000 0.863 48 R HN 0.469 nan 8.270 nan 0.000 0.444 49 Q N -0.119 119.631 119.800 -0.083 0.000 2.437 49 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 49 Q C 1.816 177.756 176.000 -0.101 0.000 0.972 49 Q CA 1.097 56.850 55.803 -0.083 0.000 0.903 49 Q CB -0.072 28.635 28.738 -0.051 0.000 0.967 49 Q HN 0.501 nan 8.270 nan 0.000 0.486 50 M N -0.968 118.553 119.600 -0.131 0.000 2.492 50 M HA 0.006 4.486 4.480 0.000 0.000 0.262 50 M C -0.240 175.751 176.300 -0.516 0.000 1.090 50 M CA 0.528 55.644 55.300 -0.308 0.000 1.110 50 M CB 0.124 32.446 32.600 -0.463 0.000 1.407 50 M HN -0.075 nan 8.290 nan 0.000 0.470 51 F N 0.371 120.109 119.950 -0.353 0.000 2.350 51 F HA 0.278 4.805 4.527 0.000 0.000 0.365 51 F C -1.668 173.784 175.800 -0.581 0.000 1.122 51 F CA -2.455 55.154 58.000 -0.653 0.000 1.139 51 F CB 0.182 38.522 39.000 -1.100 0.000 1.220 51 F HN -0.186 nan 8.300 nan 0.000 0.499 52 P HA -0.288 nan 4.420 nan 0.000 0.217 52 P C 1.605 178.873 177.300 -0.054 0.000 1.158 52 P CA 1.807 64.871 63.100 -0.059 0.000 0.887 52 P CB -0.188 31.561 31.700 0.081 0.000 0.792 53 F N -2.444 117.513 119.950 0.011 0.000 2.583 53 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 53 F C 1.448 177.224 175.800 -0.041 0.000 1.131 53 F CA 0.820 58.809 58.000 -0.019 0.000 1.467 53 F CB -1.352 37.624 39.000 -0.039 0.000 1.097 53 F HN -0.119 nan 8.300 nan 0.000 0.586 54 L N -0.235 120.835 121.223 -0.254 0.000 2.749 54 L HA 0.250 4.590 4.340 0.000 0.000 0.242 54 L C 2.080 178.856 176.870 -0.158 0.000 1.103 54 L CA -0.088 54.622 54.840 -0.216 0.000 0.906 54 L CB -0.244 41.566 42.059 -0.416 0.000 1.228 54 L HN -0.065 nan 8.230 nan 0.000 0.517 55 R N 0.404 120.824 120.500 -0.133 0.000 2.341 55 R HA -0.047 4.293 4.340 0.000 0.000 0.213 55 R C -0.182 176.083 176.300 -0.058 0.000 1.082 55 R CA 0.393 56.438 56.100 -0.091 0.000 1.017 55 R CB -0.504 29.755 30.300 -0.069 0.000 0.860 55 R HN 0.279 nan 8.270 nan 0.000 0.473 56 D N 1.033 121.407 120.400 -0.044 0.000 2.357 56 D HA -0.011 4.629 4.640 0.000 0.000 0.242 56 D C -0.171 176.118 176.300 -0.020 0.000 1.153 56 D CA 0.133 54.123 54.000 -0.016 0.000 0.918 56 D CB 0.739 41.547 40.800 0.013 0.000 1.181 56 D HN 0.015 nan 8.370 nan 0.000 0.435 57 S N 1.961 117.654 115.700 -0.010 0.000 2.780 57 S HA -0.027 4.443 4.470 0.000 0.000 0.339 57 S C 0.054 174.647 174.600 -0.012 0.000 1.183 57 S CA -0.203 57.990 58.200 -0.011 0.000 1.358 57 S CB -0.435 62.761 63.200 -0.006 0.000 1.167 57 S HN 0.613 nan 8.310 nan 0.000 0.556 58 D N -0.392 119.997 120.400 -0.018 0.000 2.745 58 D HA -0.204 4.436 4.640 0.000 0.000 0.225 58 D C -0.734 175.559 176.300 -0.012 0.000 1.212 58 D CA 0.263 54.252 54.000 -0.017 0.000 0.632 58 D CB -1.848 38.944 40.800 -0.014 0.000 0.994 58 D HN 0.398 nan 8.370 nan 0.000 0.407 59 V N 1.511 121.418 119.914 -0.012 0.000 2.407 59 V HA 0.303 4.423 4.120 0.000 0.000 0.278 59 V C -1.254 174.834 176.094 -0.011 0.000 1.037 59 V CA -1.277 61.020 62.300 -0.006 0.000 0.900 59 V CB 1.367 33.191 31.823 0.003 0.000 0.983 59 V HN 0.234 nan 8.190 nan 0.000 0.459 60 P HA 0.185 nan 4.420 nan 0.000 0.271 60 P C 1.029 178.330 177.300 0.002 0.000 1.216 60 P CA -0.206 62.891 63.100 -0.005 0.000 0.771 60 P CB 1.024 32.725 31.700 0.001 0.000 0.864 61 L N 1.742 122.966 121.223 0.002 0.000 2.051 61 L HA -0.261 4.080 4.340 0.000 0.000 0.214 61 L C 2.088 178.986 176.870 0.047 0.000 1.076 61 L CA 1.818 56.675 54.840 0.027 0.000 0.758 61 L CB -0.964 41.130 42.059 0.059 0.000 0.890 61 L HN 0.349 nan 8.230 nan 0.000 0.433 62 E N -0.787 119.436 120.200 0.038 0.000 2.331 62 E HA -0.153 4.197 4.350 0.000 0.000 0.199 62 E C 1.903 178.514 176.600 0.019 0.000 1.008 62 E CA 1.467 57.886 56.400 0.031 0.000 0.843 62 E CB -0.109 29.604 29.700 0.022 0.000 0.761 62 E HN 0.380 nan 8.360 nan 0.000 0.507 63 T N -0.622 113.941 114.554 0.015 0.000 2.964 63 T HA 0.032 4.382 4.350 0.000 0.000 0.249 63 T C 0.444 175.148 174.700 0.006 0.000 1.000 63 T CA -0.426 61.678 62.100 0.007 0.000 0.992 63 T CB 0.066 68.936 68.868 0.004 0.000 1.087 63 T HN 0.066 nan 8.240 nan 0.000 0.489 64 N N 3.733 122.442 118.700 0.015 0.000 2.347 64 N HA -0.038 4.702 4.740 0.000 0.000 0.278 64 N C -1.598 173.910 175.510 -0.004 0.000 1.367 64 N CA -0.842 52.219 53.050 0.019 0.000 0.898 64 N CB 1.301 39.819 38.487 0.051 0.000 1.203 64 N HN 0.173 nan 8.380 nan 0.000 0.491 65 P HA -0.135 nan 4.420 nan 0.000 0.218 65 P C 0.604 177.842 177.300 -0.103 0.000 1.149 65 P CA 1.370 64.441 63.100 -0.049 0.000 0.817 65 P CB 0.356 32.032 31.700 -0.040 0.000 0.785 66 K N -0.617 119.696 120.400 -0.146 0.000 2.148 66 K HA -0.082 4.238 4.320 0.000 0.000 0.204 66 K C 2.182 178.486 176.600 -0.494 0.000 1.050 66 K CA 0.676 56.750 56.287 -0.356 0.000 0.942 66 K CB -0.683 31.541 32.500 -0.460 0.000 0.724 66 K HN 0.058 nan 8.250 nan 0.000 0.446 67 L N 2.141 123.244 121.223 -0.200 0.000 2.046 67 L HA -0.160 4.180 4.340 0.000 0.000 0.208 67 L C 1.743 178.536 176.870 -0.128 0.000 1.077 67 L CA 1.802 56.613 54.840 -0.049 0.000 0.747 67 L CB -0.228 41.906 42.059 0.125 0.000 0.896 67 L HN -0.017 nan 8.230 nan 0.000 0.432 68 K N -1.190 119.152 120.400 -0.096 0.000 2.032 68 K HA -0.152 4.169 4.320 0.000 0.000 0.209 68 K C 1.896 178.437 176.600 -0.099 0.000 1.048 68 K CA 2.110 58.349 56.287 -0.079 0.000 0.927 68 K CB -0.597 31.873 32.500 -0.049 0.000 0.712 68 K HN 0.363 nan 8.250 nan 0.000 0.441 69 T N -0.097 114.384 114.554 -0.122 0.000 2.746 69 T HA -0.181 4.169 4.350 0.000 0.000 0.267 69 T C 1.740 176.365 174.700 -0.127 0.000 1.039 69 T CA 1.732 63.767 62.100 -0.110 0.000 1.142 69 T CB -0.371 68.422 68.868 -0.124 0.000 0.866 69 T HN 0.396 nan 8.240 nan 0.000 0.444 70 H N 1.465 120.350 119.070 -0.309 0.000 2.293 70 H HA 0.110 4.666 4.556 0.000 0.000 0.300 70 H C 2.279 177.413 175.328 -0.322 0.000 1.082 70 H CA 1.676 57.540 56.048 -0.308 0.000 1.308 70 H CB -0.537 28.978 29.762 -0.412 0.000 1.375 70 H HN 0.274 nan 8.280 nan 0.000 0.495 71 A N 0.175 122.701 122.820 -0.491 0.000 1.908 71 A HA -0.167 4.153 4.320 0.000 0.000 0.218 71 A C 2.642 180.195 177.584 -0.052 0.000 1.181 71 A CA 2.086 53.767 52.037 -0.593 0.000 0.627 71 A CB -1.013 17.758 19.000 -0.381 0.000 0.818 71 A HN 0.354 nan 8.150 nan 0.000 0.445 72 V N -0.534 119.374 119.914 -0.010 0.000 2.358 72 V HA -0.193 3.927 4.120 0.000 0.000 0.246 72 V C 2.722 178.906 176.094 0.150 0.000 1.047 72 V CA 2.147 64.529 62.300 0.135 0.000 1.035 72 V CB -1.025 30.851 31.823 0.089 0.000 0.658 72 V HN 0.656 nan 8.190 nan 0.000 0.452 73 S N 0.053 115.765 115.700 0.021 0.000 2.359 73 S HA -0.190 4.280 4.470 0.000 0.000 0.224 73 S C 1.971 176.601 174.600 0.051 0.000 1.035 73 S CA 2.140 60.347 58.200 0.011 0.000 1.018 73 S CB -0.240 62.919 63.200 -0.067 0.000 0.876 73 S HN 0.342 nan 8.310 nan 0.000 0.448 74 V N 1.091 121.023 119.914 0.030 0.000 2.323 74 V HA -0.036 4.084 4.120 0.000 0.000 0.244 74 V C 2.015 178.318 176.094 0.347 0.000 1.041 74 V CA 1.938 64.356 62.300 0.197 0.000 1.025 74 V CB -0.926 31.073 31.823 0.292 0.000 0.656 74 V HN 0.624 nan 8.190 nan 0.000 0.451 75 F N 0.859 121.000 119.950 0.318 0.000 2.095 75 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 75 F C 2.238 178.081 175.800 0.071 0.000 1.104 75 F CA 1.925 60.070 58.000 0.242 0.000 1.232 75 F CB -0.399 38.780 39.000 0.299 0.000 0.987 75 F HN -0.051 nan 8.300 nan 0.000 0.475 76 V N 0.938 120.894 119.914 0.070 0.000 2.295 76 V HA -0.376 3.744 4.120 0.000 0.000 0.246 76 V C 2.545 178.539 176.094 -0.168 0.000 1.049 76 V CA 2.226 64.501 62.300 -0.042 0.000 1.024 76 V CB -0.692 31.250 31.823 0.198 0.000 0.648 76 V HN 0.560 nan 8.190 nan 0.000 0.447 77 M N -0.212 119.356 119.600 -0.054 0.000 2.082 77 M HA -0.242 4.238 4.480 0.000 0.000 0.258 77 M C 2.159 178.380 176.300 -0.131 0.000 1.069 77 M CA 2.585 57.851 55.300 -0.056 0.000 1.102 77 M CB -0.390 32.222 32.600 0.020 0.000 1.336 77 M HN 0.417 nan 8.290 nan 0.000 0.404 78 T N -0.011 114.461 114.554 -0.136 0.000 2.737 78 T HA -0.148 4.202 4.350 0.000 0.000 0.265 78 T C 1.755 176.283 174.700 -0.287 0.000 1.038 78 T CA 1.653 63.666 62.100 -0.146 0.000 1.144 78 T CB -0.630 68.205 68.868 -0.056 0.000 0.866 78 T HN 0.560 nan 8.240 nan 0.000 0.434 79 C N 1.408 120.356 119.300 -0.587 0.000 2.440 79 C HA 0.009 4.469 4.460 0.000 0.000 0.278 79 C C 2.759 177.222 174.990 -0.879 0.000 1.295 79 C CA 0.263 58.785 59.018 -0.827 0.000 1.738 79 C CB -0.950 25.769 27.740 -1.702 0.000 1.987 79 C HN 0.617 nan 8.230 nan 0.000 0.492 80 E N 1.068 120.852 120.200 -0.693 0.000 2.072 80 E HA -0.128 4.222 4.350 0.000 0.000 0.191 80 E C 2.403 178.840 176.600 -0.272 0.000 0.985 80 E CA 1.194 57.362 56.400 -0.386 0.000 0.801 80 E CB -0.243 29.361 29.700 -0.161 0.000 0.750 80 E HN 0.651 nan 8.360 nan 0.000 0.452 81 A N 1.652 124.324 122.820 -0.246 0.000 1.883 81 A HA -0.211 4.109 4.320 0.000 0.000 0.217 81 A C 2.407 179.816 177.584 -0.293 0.000 1.186 81 A CA 1.953 53.859 52.037 -0.219 0.000 0.624 81 A CB -0.735 18.157 19.000 -0.181 0.000 0.822 81 A HN 0.310 nan 8.150 nan 0.000 0.444 82 A N -0.352 122.259 122.820 -0.349 0.000 1.902 82 A HA 0.177 4.497 4.320 0.000 0.000 0.217 82 A C 2.462 179.782 177.584 -0.440 0.000 1.181 82 A CA 2.053 53.797 52.037 -0.488 0.000 0.623 82 A CB -0.962 17.686 19.000 -0.587 0.000 0.818 82 A HN 1.145 nan 8.150 nan 0.000 0.443 83 A N -1.555 121.050 122.820 -0.357 0.000 2.067 83 A HA -0.066 4.254 4.320 0.000 0.000 0.219 83 A C 1.875 179.397 177.584 -0.103 0.000 1.158 83 A CA 1.362 53.285 52.037 -0.189 0.000 0.661 83 A CB -0.174 18.758 19.000 -0.115 0.000 0.801 83 A HN 0.474 nan 8.150 nan 0.000 0.452 84 Q N -1.246 118.470 119.800 -0.141 0.000 2.282 84 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 84 Q C 1.510 177.440 176.000 -0.117 0.000 0.878 84 Q CA -0.080 55.668 55.803 -0.092 0.000 0.944 84 Q CB 0.169 28.859 28.738 -0.079 0.000 1.100 84 Q HN 0.539 nan 8.270 nan 0.000 0.509 85 L N 1.393 122.492 121.223 -0.207 0.000 1.994 85 L HA -0.123 4.217 4.340 0.000 0.000 0.208 85 L C 2.487 179.297 176.870 -0.100 0.000 1.071 85 L CA 1.986 56.667 54.840 -0.266 0.000 0.745 85 L CB -0.402 41.269 42.059 -0.648 0.000 0.892 85 L HN 0.084 nan 8.230 nan 0.000 0.431 86 R N -0.458 120.068 120.500 0.044 0.000 2.073 86 R HA -0.201 4.139 4.340 0.000 0.000 0.234 86 R C 2.489 178.809 176.300 0.033 0.000 1.134 86 R CA 1.822 57.987 56.100 0.108 0.000 0.952 86 R CB -0.320 30.079 30.300 0.166 0.000 0.850 86 R HN 0.372 nan 8.270 nan 0.000 0.433 87 K N -0.242 120.166 120.400 0.014 0.000 2.026 87 K HA -0.111 4.209 4.320 0.000 0.000 0.208 87 K C 1.706 178.302 176.600 -0.007 0.000 1.048 87 K CA 1.605 57.895 56.287 0.004 0.000 0.929 87 K CB -0.135 32.368 32.500 0.005 0.000 0.713 87 K HN 0.298 nan 8.250 nan 0.000 0.439 88 A N -0.171 122.636 122.820 -0.022 0.000 2.169 88 A HA 0.175 4.495 4.320 0.000 0.000 0.212 88 A C 1.445 179.013 177.584 -0.027 0.000 1.153 88 A CA 1.023 53.043 52.037 -0.027 0.000 0.756 88 A CB -0.277 18.699 19.000 -0.040 0.000 0.813 88 A HN 0.590 nan 8.150 nan 0.000 0.471 89 G N -0.406 108.380 108.800 -0.024 0.000 2.168 89 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 89 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 89 G C 0.153 175.032 174.900 -0.035 0.000 0.977 89 G CA 1.151 46.241 45.100 -0.017 0.000 0.659 89 G HN 1.256 nan 8.290 nan 0.000 0.533 90 K N -1.584 118.780 120.400 -0.060 0.000 2.672 90 K HA 0.655 4.975 4.320 0.000 0.000 0.295 90 K C -0.740 175.793 176.600 -0.112 0.000 1.042 90 K CA -1.374 54.866 56.287 -0.078 0.000 0.869 90 K CB 0.648 33.114 32.500 -0.057 0.000 1.541 90 K HN 0.007 nan 8.250 nan 0.000 0.396 91 I N 2.677 123.174 120.570 -0.122 0.000 2.556 91 I HA 0.106 4.276 4.170 0.000 0.000 0.284 91 I C 0.267 176.325 176.117 -0.099 0.000 1.114 91 I CA 0.538 61.756 61.300 -0.137 0.000 1.418 91 I CB 0.711 38.626 38.000 -0.141 0.000 1.394 91 I HN 0.809 nan 8.210 nan 0.000 0.552 92 T N 4.030 118.525 114.554 -0.098 0.000 2.876 92 T HA 0.749 5.099 4.350 0.000 0.000 0.289 92 T C -0.498 174.164 174.700 -0.064 0.000 1.014 92 T CA -0.768 61.291 62.100 -0.068 0.000 0.986 92 T CB 1.994 70.828 68.868 -0.057 0.000 1.021 92 T HN 0.399 nan 8.240 nan 0.000 0.458 93 V N 0.145 120.036 119.914 -0.039 0.000 2.656 93 V HA 0.751 4.871 4.120 0.000 0.000 0.307 93 V C -0.291 175.798 176.094 -0.008 0.000 1.051 93 V CA -1.291 60.994 62.300 -0.025 0.000 0.893 93 V CB 1.688 33.505 31.823 -0.009 0.000 0.999 93 V HN 1.085 nan 8.190 nan 0.000 0.426 94 R N 1.758 122.257 120.500 -0.002 0.000 2.368 94 R HA 0.544 4.884 4.340 0.000 0.000 0.302 94 R C 0.449 176.761 176.300 0.020 0.000 1.002 94 R CA 0.260 56.366 56.100 0.010 0.000 0.929 94 R CB 0.886 31.194 30.300 0.014 0.000 1.073 94 R HN 1.071 nan 8.270 nan 0.000 0.464 95 E N -0.723 119.491 120.200 0.023 0.000 4.086 95 E HA -0.260 4.090 4.350 0.000 0.000 0.363 95 E C -0.381 176.239 176.600 0.033 0.000 0.616 95 E CA 1.778 58.195 56.400 0.028 0.000 1.293 95 E CB -0.703 29.015 29.700 0.031 0.000 1.747 95 E HN 0.872 nan 8.360 nan 0.000 0.405 96 T N -4.829 109.746 114.554 0.035 0.000 2.550 96 T HA 0.703 5.053 4.350 0.000 0.000 0.256 96 T C -0.136 174.584 174.700 0.034 0.000 0.866 96 T CA -0.140 61.985 62.100 0.042 0.000 1.163 96 T CB 2.480 71.385 68.868 0.061 0.000 1.460 96 T HN -0.082 nan 8.240 nan 0.000 0.498 97 T N 0.232 114.811 114.554 0.041 0.000 2.923 97 T HA 0.497 4.847 4.350 0.000 0.000 0.311 97 T C 0.922 175.647 174.700 0.041 0.000 1.183 97 T CA -0.701 61.418 62.100 0.033 0.000 1.020 97 T CB 1.610 70.498 68.868 0.033 0.000 1.165 97 T HN 0.564 nan 8.240 nan 0.000 0.482 98 L N 1.960 123.197 121.223 0.025 0.000 2.131 98 L HA -0.009 4.331 4.340 0.000 0.000 0.210 98 L C 2.640 179.536 176.870 0.043 0.000 1.092 98 L CA 1.323 56.178 54.840 0.025 0.000 0.759 98 L CB -0.188 41.869 42.059 -0.004 0.000 0.903 98 L HN 0.619 nan 8.230 nan 0.000 0.435 99 K N 0.313 120.735 120.400 0.038 0.000 2.097 99 K HA -0.166 4.154 4.320 0.000 0.000 0.205 99 K C 2.277 178.916 176.600 0.065 0.000 1.050 99 K CA 1.071 57.385 56.287 0.045 0.000 0.938 99 K CB 0.099 32.619 32.500 0.032 0.000 0.718 99 K HN 0.175 nan 8.250 nan 0.000 0.442 100 R N 0.433 120.974 120.500 0.068 0.000 2.066 100 R HA -0.029 4.311 4.340 0.000 0.000 0.232 100 R C 2.417 178.789 176.300 0.120 0.000 1.131 100 R CA 1.344 57.492 56.100 0.080 0.000 0.955 100 R CB -0.268 30.074 30.300 0.070 0.000 0.851 100 R HN 0.178 nan 8.270 nan 0.000 0.432 101 L N -0.695 120.617 121.223 0.150 0.000 2.012 101 L HA -0.154 4.187 4.340 0.000 0.000 0.210 101 L C 2.561 179.639 176.870 0.347 0.000 1.073 101 L CA 1.602 56.605 54.840 0.271 0.000 0.748 101 L CB -0.924 41.273 42.059 0.230 0.000 0.891 101 L HN 0.400 nan 8.230 nan 0.000 0.431 102 G N -0.295 108.629 108.800 0.207 0.000 2.459 102 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 102 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 102 G C 1.589 176.597 174.900 0.180 0.000 1.183 102 G CA 0.833 46.046 45.100 0.188 0.000 0.776 102 G HN 0.495 nan 8.290 nan 0.000 0.552 103 G N 0.131 109.008 108.800 0.129 0.000 2.476 103 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 103 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 103 G C 1.865 176.827 174.900 0.104 0.000 1.164 103 G CA 1.867 47.025 45.100 0.097 0.000 0.768 103 G HN 0.398 nan 8.290 nan 0.000 0.560 104 T N 0.176 114.796 114.554 0.111 0.000 2.708 104 T HA -0.082 4.268 4.350 0.000 0.000 0.266 104 T C 2.108 176.841 174.700 0.056 0.000 1.037 104 T CA 1.683 63.832 62.100 0.081 0.000 1.146 104 T CB -0.330 68.528 68.868 -0.016 0.000 0.865 104 T HN 0.503 nan 8.240 nan 0.000 0.435 105 H N 0.085 119.259 119.070 0.175 0.000 2.389 105 H HA 0.113 4.669 4.556 0.000 0.000 0.299 105 H C 2.007 177.415 175.328 0.133 0.000 1.081 105 H CA 0.725 56.865 56.048 0.153 0.000 1.345 105 H CB -0.244 29.635 29.762 0.195 0.000 1.393 105 H HN 0.073 nan 8.280 nan 0.000 0.520 106 L N 1.084 122.435 121.223 0.213 0.000 2.046 106 L HA -0.151 4.189 4.340 0.000 0.000 0.208 106 L C 1.928 178.835 176.870 0.062 0.000 1.077 106 L CA 1.780 56.698 54.840 0.130 0.000 0.747 106 L CB -0.312 41.811 42.059 0.106 0.000 0.896 106 L HN 0.041 nan 8.230 nan 0.000 0.432 107 K N -1.853 118.566 120.400 0.031 0.000 2.057 107 K HA -0.176 4.144 4.320 0.000 0.000 0.207 107 K C 1.623 178.105 176.600 -0.196 0.000 1.049 107 K CA 1.699 57.927 56.287 -0.098 0.000 0.931 107 K CB -0.216 32.190 32.500 -0.157 0.000 0.714 107 K HN 0.296 nan 8.250 nan 0.000 0.440 108 Y N -0.156 120.087 120.300 -0.094 0.000 2.471 108 Y HA 0.133 4.683 4.550 0.000 0.000 0.286 108 Y C 1.059 176.875 175.900 -0.140 0.000 1.188 108 Y CA 0.427 58.437 58.100 -0.151 0.000 1.286 108 Y CB 0.692 39.005 38.460 -0.245 0.000 1.072 108 Y HN 0.226 nan 8.280 nan 0.000 0.517 109 G N 0.496 109.317 108.800 0.035 0.000 2.198 109 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 109 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 109 G C -0.154 174.773 174.900 0.045 0.000 1.042 109 G CA 0.180 45.301 45.100 0.034 0.000 0.791 109 G HN 0.115 nan 8.290 nan 0.000 0.502 110 V N 0.388 120.325 119.914 0.038 0.000 2.521 110 V HA 0.541 4.661 4.120 0.000 0.000 0.286 110 V C 0.994 177.187 176.094 0.165 0.000 1.034 110 V CA 0.533 62.817 62.300 -0.027 0.000 1.045 110 V CB 0.846 32.598 31.823 -0.118 0.000 0.974 110 V HN 1.080 nan 8.190 nan 0.000 0.480 111 A N 3.622 126.682 122.820 0.399 0.000 2.309 111 A HA 0.553 4.873 4.320 0.000 0.000 0.317 111 A C 0.923 178.665 177.584 0.262 0.000 1.134 111 A CA -0.546 51.651 52.037 0.267 0.000 0.866 111 A CB 0.575 19.666 19.000 0.150 0.000 1.329 111 A HN 0.716 nan 8.150 nan 0.000 0.477 112 D N 0.580 121.126 120.400 0.243 0.000 2.123 112 D HA -0.123 4.517 4.640 0.000 0.000 0.196 112 D C 1.946 178.365 176.300 0.198 0.000 0.992 112 D CA 2.079 56.248 54.000 0.282 0.000 0.833 112 D CB -0.509 40.391 40.800 0.167 0.000 0.954 112 D HN 0.666 nan 8.370 nan 0.000 0.455 113 G N -0.326 108.491 108.800 0.030 0.000 2.432 113 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 113 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 113 G C 1.287 176.151 174.900 -0.059 0.000 1.135 113 G CA 0.859 45.929 45.100 -0.051 0.000 0.767 113 G HN 0.397 nan 8.290 nan 0.000 0.550 114 H N -0.695 118.396 119.070 0.035 0.000 2.321 114 H HA 0.025 4.581 4.556 0.000 0.000 0.300 114 H C 2.224 177.566 175.328 0.022 0.000 1.087 114 H CA 1.478 57.503 56.048 -0.038 0.000 1.319 114 H CB -0.187 29.465 29.762 -0.183 0.000 1.379 114 H HN 0.370 nan 8.280 nan 0.000 0.501 115 F N 1.095 121.193 119.950 0.247 0.000 2.234 115 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 115 F C 2.199 178.165 175.800 0.277 0.000 1.087 115 F CA 1.072 59.232 58.000 0.267 0.000 1.340 115 F CB -0.174 38.942 39.000 0.194 0.000 1.031 115 F HN 0.223 nan 8.300 nan 0.000 0.500 116 E N -0.170 120.241 120.200 0.352 0.000 2.047 116 E HA -0.149 4.201 4.350 0.000 0.000 0.191 116 E C 2.404 179.117 176.600 0.188 0.000 0.987 116 E CA 1.379 57.923 56.400 0.240 0.000 0.799 116 E CB -0.418 29.371 29.700 0.148 0.000 0.752 116 E HN 0.136 nan 8.360 nan 0.000 0.449 117 V N 1.242 121.242 119.914 0.143 0.000 2.332 117 V HA -0.267 3.853 4.120 0.000 0.000 0.248 117 V C 2.284 178.468 176.094 0.149 0.000 1.055 117 V CA 2.169 64.538 62.300 0.116 0.000 1.038 117 V CB -0.638 31.227 31.823 0.068 0.000 0.651 117 V HN 0.352 nan 8.190 nan 0.000 0.450 118 T N -0.749 113.897 114.554 0.153 0.000 2.821 118 T HA -0.183 4.167 4.350 0.000 0.000 0.267 118 T C 2.027 176.775 174.700 0.080 0.000 1.046 118 T CA 1.495 63.684 62.100 0.148 0.000 1.139 118 T CB -0.232 68.766 68.868 0.218 0.000 0.871 118 T HN 0.398 nan 8.240 nan 0.000 0.454 119 R N 0.004 120.450 120.500 -0.091 0.000 2.094 119 R HA -0.130 4.210 4.340 0.000 0.000 0.239 119 R C 2.213 178.398 176.300 -0.190 0.000 1.137 119 R CA 1.686 57.445 56.100 -0.569 0.000 0.943 119 R CB -0.553 29.574 30.300 -0.288 0.000 0.850 119 R HN 0.409 nan 8.270 nan 0.000 0.433 120 F N 0.924 120.814 119.950 -0.100 0.000 2.095 120 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 120 F C 2.180 177.957 175.800 -0.038 0.000 1.104 120 F CA 1.732 59.706 58.000 -0.043 0.000 1.232 120 F CB -0.421 38.575 39.000 -0.007 0.000 0.987 120 F HN 0.158 nan 8.300 nan 0.000 0.475 121 A N 0.160 123.073 122.820 0.156 0.000 1.933 121 A HA -0.173 4.147 4.320 0.000 0.000 0.218 121 A C 2.091 179.697 177.584 0.036 0.000 1.175 121 A CA 1.705 53.806 52.037 0.107 0.000 0.628 121 A CB -1.226 17.851 19.000 0.129 0.000 0.814 121 A HN 0.507 nan 8.150 nan 0.000 0.444 122 L N -0.191 121.011 121.223 -0.035 0.000 2.017 122 L HA -0.120 4.220 4.340 0.000 0.000 0.208 122 L C 2.315 178.967 176.870 -0.365 0.000 1.073 122 L CA 1.759 56.332 54.840 -0.446 0.000 0.745 122 L CB -0.420 41.271 42.059 -0.614 0.000 0.894 122 L HN 0.412 nan 8.230 nan 0.000 0.432 123 L N -0.796 120.244 121.223 -0.306 0.000 2.093 123 L HA -0.154 4.186 4.340 0.000 0.000 0.208 123 L C 2.620 179.285 176.870 -0.341 0.000 1.085 123 L CA 0.992 55.694 54.840 -0.230 0.000 0.755 123 L CB -0.823 41.171 42.059 -0.109 0.000 0.904 123 L HN 0.308 nan 8.230 nan 0.000 0.435 124 E N -0.137 119.784 120.200 -0.465 0.000 2.077 124 E HA -0.175 4.175 4.350 0.000 0.000 0.193 124 E C 2.173 178.552 176.600 -0.368 0.000 0.989 124 E CA 1.841 57.969 56.400 -0.454 0.000 0.800 124 E CB -0.442 29.006 29.700 -0.419 0.000 0.746 124 E HN 0.478 nan 8.360 nan 0.000 0.452 125 T N 1.941 116.322 114.554 -0.288 0.000 2.708 125 T HA -0.081 4.269 4.350 0.000 0.000 0.266 125 T C 2.172 176.695 174.700 -0.295 0.000 1.037 125 T CA 0.866 62.818 62.100 -0.246 0.000 1.146 125 T CB -0.226 68.531 68.868 -0.186 0.000 0.865 125 T HN 0.098 nan 8.240 nan 0.000 0.435 126 I N 1.016 121.382 120.570 -0.340 0.000 2.127 126 I HA -0.232 3.938 4.170 0.000 0.000 0.241 126 I C 2.639 178.492 176.117 -0.440 0.000 1.075 126 I CA 1.455 62.541 61.300 -0.356 0.000 1.334 126 I CB -0.379 37.325 38.000 -0.494 0.000 1.040 126 I HN 0.212 nan 8.210 nan 0.000 0.405 127 K N 1.278 121.200 120.400 -0.797 0.000 2.074 127 K HA -0.250 4.070 4.320 0.000 0.000 0.209 127 K C 1.858 178.060 176.600 -0.664 0.000 1.048 127 K CA 1.925 57.425 56.287 -1.313 0.000 0.926 127 K CB -0.080 31.500 32.500 -1.533 0.000 0.713 127 K HN 0.357 nan 8.250 nan 0.000 0.444 128 E N -0.891 119.034 120.200 -0.458 0.000 2.427 128 E HA -0.073 4.277 4.350 0.000 0.000 0.196 128 E C 1.321 177.801 176.600 -0.200 0.000 1.028 128 E CA 0.538 56.767 56.400 -0.286 0.000 0.864 128 E CB 0.206 29.769 29.700 -0.228 0.000 0.813 128 E HN 0.428 nan 8.360 nan 0.000 0.514 129 A N 0.440 123.143 122.820 -0.195 0.000 2.275 129 A HA 0.185 4.505 4.320 0.000 0.000 0.212 129 A C 0.681 178.229 177.584 -0.060 0.000 1.201 129 A CA 0.050 52.021 52.037 -0.111 0.000 0.843 129 A CB 0.249 19.197 19.000 -0.087 0.000 0.873 129 A HN 0.032 nan 8.150 nan 0.000 0.492 130 L N 0.263 121.443 121.223 -0.072 0.000 2.342 130 L HA 0.424 4.764 4.340 0.000 0.000 0.271 130 L C -2.521 174.356 176.870 0.011 0.000 1.008 130 L CA -2.496 52.352 54.840 0.014 0.000 0.818 130 L CB 1.561 43.685 42.059 0.110 0.000 1.296 130 L HN -0.081 nan 8.230 nan 0.000 0.427 131 P HA -0.027 nan 4.420 nan 0.000 0.264 131 P C 0.269 177.616 177.300 0.078 0.000 1.183 131 P CA 0.055 63.182 63.100 0.045 0.000 0.763 131 P CB 0.787 32.521 31.700 0.056 0.000 0.807 132 A N 3.824 126.679 122.820 0.058 0.000 2.024 132 A HA -0.214 4.106 4.320 0.000 0.000 0.220 132 A C 1.546 179.213 177.584 0.138 0.000 1.164 132 A CA 1.786 53.882 52.037 0.098 0.000 0.643 132 A CB -0.903 18.131 19.000 0.057 0.000 0.806 132 A HN 0.611 nan 8.150 nan 0.000 0.451 133 D N -0.296 120.163 120.400 0.099 0.000 2.263 133 D HA -0.151 4.489 4.640 0.000 0.000 0.208 133 D C 1.622 177.986 176.300 0.106 0.000 0.971 133 D CA 0.974 55.026 54.000 0.087 0.000 0.867 133 D CB -0.445 40.390 40.800 0.059 0.000 0.929 133 D HN 0.500 nan 8.370 nan 0.000 0.492 134 M N -1.127 118.562 119.600 0.148 0.000 2.509 134 M HA 0.077 4.557 4.480 0.000 0.000 0.250 134 M C 0.625 177.064 176.300 0.233 0.000 1.132 134 M CA 0.017 55.418 55.300 0.169 0.000 1.080 134 M CB 0.715 33.427 32.600 0.187 0.000 1.408 134 M HN 0.117 nan 8.290 nan 0.000 0.484 135 W N 0.997 122.317 121.300 0.035 0.000 2.436 135 W HA 0.473 5.133 4.660 -0.000 0.000 0.347 135 W C -0.192 176.344 176.519 0.029 0.000 1.136 135 W CA 0.261 57.626 57.345 0.033 0.000 1.286 135 W CB 1.547 31.015 29.460 0.013 0.000 1.253 135 W HN 0.158 nan 8.180 nan 0.000 0.617 136 G N 2.751 111.089 108.800 -0.769 0.000 2.336 136 G HA2 -0.005 3.955 3.960 0.000 0.000 0.300 136 G HA3 -0.005 3.955 3.960 0.000 0.000 0.300 136 G C -2.525 171.998 174.900 -0.628 0.000 1.375 136 G CA -0.631 44.185 45.100 -0.473 0.000 0.885 136 G HN 0.171 nan 8.290 nan 0.000 0.599 137 P HA -0.034 nan 4.420 nan 0.000 0.218 137 P C 1.261 178.414 177.300 -0.246 0.000 1.149 137 P CA 1.434 64.382 63.100 -0.254 0.000 0.817 137 P CB 0.192 31.815 31.700 -0.127 0.000 0.785 138 E N 0.050 120.115 120.200 -0.225 0.000 2.031 138 E HA -0.180 4.170 4.350 0.000 0.000 0.193 138 E C 2.109 178.586 176.600 -0.204 0.000 0.994 138 E CA 1.074 57.365 56.400 -0.181 0.000 0.800 138 E CB -1.105 28.509 29.700 -0.144 0.000 0.752 138 E HN 0.207 nan 8.360 nan 0.000 0.447 139 M N 1.508 120.939 119.600 -0.281 0.000 2.080 139 M HA -0.163 4.317 4.480 0.000 0.000 0.260 139 M C 2.387 178.546 176.300 -0.234 0.000 1.068 139 M CA 1.768 56.932 55.300 -0.226 0.000 1.109 139 M CB -0.260 32.177 32.600 -0.272 0.000 1.342 139 M HN -0.005 nan 8.290 nan 0.000 0.405 140 R N -0.409 119.724 120.500 -0.611 0.000 2.091 140 R HA -0.189 4.151 4.340 0.000 0.000 0.238 140 R C 1.746 178.045 176.300 -0.002 0.000 1.136 140 R CA 2.091 58.021 56.100 -0.283 0.000 0.959 140 R CB -0.374 29.774 30.300 -0.254 0.000 0.856 140 R HN 0.453 nan 8.270 nan 0.000 0.437 141 N N 0.544 119.207 118.700 -0.061 0.000 2.142 141 N HA -0.108 4.633 4.740 0.000 0.000 0.186 141 N C 1.585 177.119 175.510 0.040 0.000 1.023 141 N CA 1.484 54.533 53.050 -0.001 0.000 0.852 141 N CB -0.459 38.000 38.487 -0.046 0.000 0.998 141 N HN 0.341 nan 8.380 nan 0.000 0.424 142 A N 0.051 122.866 122.820 -0.009 0.000 1.883 142 A HA -0.140 4.180 4.320 0.000 0.000 0.217 142 A C 2.120 179.755 177.584 0.085 0.000 1.186 142 A CA 1.257 53.283 52.037 -0.017 0.000 0.624 142 A CB -1.107 17.800 19.000 -0.155 0.000 0.822 142 A HN 0.417 nan 8.150 nan 0.000 0.444 143 W N -0.483 120.878 121.300 0.102 0.000 2.409 143 W HA 0.084 4.744 4.660 -0.000 0.000 0.299 143 W C 2.578 179.155 176.519 0.096 0.000 1.203 143 W CA 1.030 58.432 57.345 0.096 0.000 1.298 143 W CB -0.494 29.016 29.460 0.083 0.000 1.127 143 W HN 0.381 nan 8.180 nan 0.000 0.528 144 G N 0.045 109.028 108.800 0.305 0.000 2.422 144 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 144 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 144 G C 1.246 176.281 174.900 0.225 0.000 1.146 144 G CA 1.071 46.310 45.100 0.232 0.000 0.769 144 G HN 0.288 nan 8.290 nan 0.000 0.547 145 E N 0.371 120.686 120.200 0.191 0.000 2.072 145 E HA 0.009 4.359 4.350 0.000 0.000 0.191 145 E C 2.941 179.597 176.600 0.094 0.000 0.985 145 E CA 0.668 57.171 56.400 0.170 0.000 0.801 145 E CB -0.128 29.713 29.700 0.235 0.000 0.750 145 E HN 0.409 nan 8.360 nan 0.000 0.452 146 A N 0.830 123.666 122.820 0.026 0.000 1.873 146 A HA -0.212 4.108 4.320 0.000 0.000 0.215 146 A C 2.031 179.562 177.584 -0.088 0.000 1.186 146 A CA 1.316 53.196 52.037 -0.262 0.000 0.616 146 A CB -0.824 17.886 19.000 -0.482 0.000 0.823 146 A HN 0.403 nan 8.150 nan 0.000 0.442 147 Y N 1.325 121.608 120.300 -0.028 0.000 2.128 147 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 147 Y C 1.884 177.767 175.900 -0.028 0.000 1.154 147 Y CA 2.219 60.322 58.100 0.005 0.000 1.149 147 Y CB -0.204 38.303 38.460 0.079 0.000 0.976 147 Y HN 0.360 nan 8.280 nan 0.000 0.505 148 D N -0.060 120.402 120.400 0.105 0.000 2.123 148 D HA -0.206 4.434 4.640 0.000 0.000 0.196 148 D C 2.082 178.293 176.300 -0.148 0.000 0.992 148 D CA 1.662 55.648 54.000 -0.023 0.000 0.833 148 D CB -0.399 40.439 40.800 0.064 0.000 0.954 148 D HN 0.577 nan 8.370 nan 0.000 0.455 149 Q N -0.299 119.421 119.800 -0.134 0.000 2.124 149 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 149 Q C 2.205 178.075 176.000 -0.216 0.000 0.977 149 Q CA 0.516 56.222 55.803 -0.163 0.000 0.850 149 Q CB -0.097 28.538 28.738 -0.171 0.000 0.901 149 Q HN 0.206 nan 8.270 nan 0.000 0.429 150 L N 0.100 121.164 121.223 -0.265 0.000 2.027 150 L HA -0.129 4.211 4.340 0.000 0.000 0.206 150 L C 2.093 178.753 176.870 -0.350 0.000 1.074 150 L CA 1.492 56.163 54.840 -0.281 0.000 0.745 150 L CB -0.536 41.353 42.059 -0.282 0.000 0.898 150 L HN -0.047 nan 8.230 nan 0.000 0.433 151 V N 0.176 119.782 119.914 -0.514 0.000 2.427 151 V HA -0.234 3.886 4.120 0.000 0.000 0.248 151 V C 2.805 178.608 176.094 -0.485 0.000 1.051 151 V CA 1.450 63.361 62.300 -0.649 0.000 1.048 151 V CB -1.230 30.083 31.823 -0.849 0.000 0.666 151 V HN 0.613 nan 8.190 nan 0.000 0.456 152 A N -0.006 122.619 122.820 -0.324 0.000 1.933 152 A HA -0.097 4.223 4.320 0.000 0.000 0.218 152 A C 2.411 179.888 177.584 -0.179 0.000 1.175 152 A CA 1.975 53.881 52.037 -0.219 0.000 0.628 152 A CB -0.653 18.258 19.000 -0.148 0.000 0.814 152 A HN 0.556 nan 8.150 nan 0.000 0.444 153 A N -0.026 122.689 122.820 -0.176 0.000 1.898 153 A HA -0.034 4.286 4.320 0.000 0.000 0.216 153 A C 2.100 179.617 177.584 -0.113 0.000 1.181 153 A CA 1.437 53.398 52.037 -0.126 0.000 0.620 153 A CB -0.556 18.372 19.000 -0.119 0.000 0.819 153 A HN 0.499 nan 8.150 nan 0.000 0.442 154 I N -0.499 119.977 120.570 -0.156 0.000 2.252 154 I HA -0.256 3.914 4.170 0.000 0.000 0.245 154 I C 2.364 178.434 176.117 -0.080 0.000 1.102 154 I CA 1.512 62.748 61.300 -0.106 0.000 1.385 154 I CB -0.333 37.580 38.000 -0.145 0.000 1.064 154 I HN 0.269 nan 8.210 nan 0.000 0.414 155 K N 0.472 120.771 120.400 -0.167 0.000 2.152 155 K HA -0.203 4.117 4.320 0.000 0.000 0.206 155 K C 2.137 178.714 176.600 -0.038 0.000 1.048 155 K CA 1.072 57.301 56.287 -0.097 0.000 0.933 155 K CB -0.181 32.223 32.500 -0.160 0.000 0.721 155 K HN 0.363 nan 8.250 nan 0.000 0.447 156 Q N 0.595 120.364 119.800 -0.052 0.000 2.234 156 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 156 Q C 1.052 177.050 176.000 -0.004 0.000 0.980 156 Q CA 1.102 56.888 55.803 -0.028 0.000 0.869 156 Q CB 0.155 28.871 28.738 -0.036 0.000 0.912 156 Q HN 0.318 nan 8.270 nan 0.000 0.436 157 E N -0.790 119.414 120.200 0.007 0.000 2.444 157 E HA 0.093 4.443 4.350 0.000 0.000 0.191 157 E C 0.942 177.574 176.600 0.054 0.000 1.041 157 E CA 0.079 56.496 56.400 0.029 0.000 0.883 157 E CB 0.303 30.024 29.700 0.035 0.000 1.024 157 E HN 0.401 nan 8.360 nan 0.000 0.470 158 M N -0.038 119.596 119.600 0.056 0.000 2.313 158 M HA 0.121 4.601 4.480 0.000 0.000 0.273 158 M C 0.261 176.596 176.300 0.060 0.000 1.049 158 M CA 0.301 55.650 55.300 0.081 0.000 1.004 158 M CB 0.680 33.354 32.600 0.123 0.000 1.461 158 M HN -0.242 nan 8.290 nan 0.000 0.514 159 K N 0.667 121.091 120.400 0.039 0.000 2.352 159 K HA 0.667 4.987 4.320 0.000 0.000 0.240 159 K C -2.741 173.873 176.600 0.023 0.000 1.017 159 K CA -1.698 54.607 56.287 0.030 0.000 0.851 159 K CB 0.236 32.749 32.500 0.022 0.000 1.261 159 K HN -0.213 nan 8.250 nan 0.000 0.451 160 P HA 0.162 nan 4.420 nan 0.000 0.272 160 P C -0.443 176.863 177.300 0.010 0.000 1.223 160 P CA 0.147 63.255 63.100 0.014 0.000 0.784 160 P CB 0.314 32.022 31.700 0.012 0.000 0.923 161 A N 0.000 122.825 122.820 0.008 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.040 52.037 0.005 0.000 0.836 161 A CB 0.000 19.003 19.000 0.004 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486