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 2d59_1_A DATA FIRST_RESID 4 DATA SEQUENCE TRPIDGLTDE DIREILTRYK KIALVGASPK PERDANIVMK YLLEHGYDVY DATA SEQUENCE PVNPKYEEVL GRKCYPSVLD IPDKIEVVDL FVKPKLTMEY VEQAIKKGAK DATA SEQUENCE VVWFQYNTYN REASKKADEA GLIIVANRCM MREHERLLGE K 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.723 174.700 0.038 0.000 1.109 4 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 4 T CB 0.000 68.663 68.868 -0.342 0.000 0.612 5 R N 1.771 122.281 120.500 0.016 0.000 2.390 5 R HA 0.536 4.877 4.340 0.000 0.000 0.291 5 R C -2.644 173.657 176.300 0.003 0.000 1.070 5 R CA -1.761 54.344 56.100 0.008 0.000 1.014 5 R CB 0.167 30.454 30.300 -0.022 0.000 1.007 5 R HN 0.276 nan 8.270 nan 0.000 0.466 6 P HA -0.013 nan 4.420 nan 0.000 0.266 6 P C 0.153 177.374 177.300 -0.132 0.000 1.195 6 P CA 0.316 63.372 63.100 -0.072 0.000 0.768 6 P CB 0.570 32.221 31.700 -0.080 0.000 0.838 7 I N 0.847 121.287 120.570 -0.217 0.000 2.867 7 I HA -0.043 4.128 4.170 0.000 0.000 0.265 7 I C 0.863 176.814 176.117 -0.278 0.000 1.162 7 I CA 0.479 61.586 61.300 -0.322 0.000 1.471 7 I CB -0.253 37.373 38.000 -0.624 0.000 1.123 7 I HN 0.462 nan 8.210 nan 0.000 0.440 8 D N 0.018 120.278 120.400 -0.234 0.000 2.377 8 D HA 0.180 4.820 4.640 0.000 0.000 0.245 8 D C 1.030 177.256 176.300 -0.123 0.000 1.196 8 D CA -0.313 53.587 54.000 -0.166 0.000 0.962 8 D CB 0.720 41.422 40.800 -0.163 0.000 1.127 8 D HN 0.064 nan 8.370 nan 0.000 0.471 9 G N -0.308 108.439 108.800 -0.088 0.000 3.393 9 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 9 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 9 G C 0.344 175.211 174.900 -0.054 0.000 1.097 9 G CA -0.451 44.609 45.100 -0.066 0.000 0.780 9 G HN 0.358 nan 8.290 nan 0.000 0.540 10 L N 1.607 122.791 121.223 -0.066 0.000 2.473 10 L HA 0.322 4.662 4.340 0.000 0.000 0.268 10 L C 1.347 178.191 176.870 -0.043 0.000 1.215 10 L CA -0.387 54.422 54.840 -0.051 0.000 0.823 10 L CB 0.619 42.638 42.059 -0.066 0.000 1.099 10 L HN 0.162 nan 8.230 nan 0.000 0.483 11 T N -3.413 111.126 114.554 -0.024 0.000 2.881 11 T HA 0.156 4.506 4.350 0.000 0.000 0.278 11 T C 0.612 175.307 174.700 -0.008 0.000 0.982 11 T CA -0.793 61.298 62.100 -0.015 0.000 0.989 11 T CB 1.247 70.111 68.868 -0.007 0.000 1.058 11 T HN 0.489 nan 8.240 nan 0.000 0.529 12 D N -0.053 120.346 120.400 -0.001 0.000 2.178 12 D HA -0.054 4.586 4.640 0.000 0.000 0.201 12 D C 1.875 178.185 176.300 0.017 0.000 0.980 12 D CA 1.079 55.084 54.000 0.010 0.000 0.842 12 D CB -0.171 40.636 40.800 0.011 0.000 0.948 12 D HN 0.752 nan 8.370 nan 0.000 0.472 13 E N 0.561 120.769 120.200 0.012 0.000 2.072 13 E HA -0.125 4.225 4.350 0.000 0.000 0.191 13 E C 1.442 178.057 176.600 0.024 0.000 0.985 13 E CA 1.013 57.423 56.400 0.016 0.000 0.801 13 E CB 0.046 29.752 29.700 0.010 0.000 0.750 13 E HN 0.177 nan 8.360 nan 0.000 0.452 14 D N -0.260 120.153 120.400 0.021 0.000 2.097 14 D HA -0.152 4.489 4.640 0.000 0.000 0.195 14 D C 1.871 178.204 176.300 0.056 0.000 0.989 14 D CA 0.925 54.944 54.000 0.031 0.000 0.827 14 D CB -0.152 40.657 40.800 0.015 0.000 0.966 14 D HN 0.205 nan 8.370 nan 0.000 0.456 15 I N 0.939 121.537 120.570 0.047 0.000 2.226 15 I HA -0.178 3.992 4.170 0.000 0.000 0.245 15 I C 2.479 178.684 176.117 0.146 0.000 1.100 15 I CA 0.850 62.206 61.300 0.093 0.000 1.374 15 I CB -0.522 37.517 38.000 0.064 0.000 1.057 15 I HN -0.083 nan 8.210 nan 0.000 0.413 16 R N 0.443 120.999 120.500 0.093 0.000 2.105 16 R HA -0.250 4.090 4.340 0.000 0.000 0.239 16 R C 2.261 178.609 176.300 0.081 0.000 1.135 16 R CA 1.715 57.862 56.100 0.078 0.000 0.967 16 R CB -0.114 30.208 30.300 0.037 0.000 0.861 16 R HN 0.329 nan 8.270 nan 0.000 0.442 17 E N 0.600 120.840 120.200 0.066 0.000 2.072 17 E HA -0.145 4.205 4.350 0.000 0.000 0.191 17 E C 1.783 178.417 176.600 0.056 0.000 0.985 17 E CA 1.277 57.700 56.400 0.038 0.000 0.801 17 E CB -0.127 29.587 29.700 0.024 0.000 0.750 17 E HN 0.272 nan 8.360 nan 0.000 0.452 18 I N 0.700 121.362 120.570 0.152 0.000 2.226 18 I HA -0.236 3.934 4.170 0.000 0.000 0.245 18 I C 2.291 178.608 176.117 0.333 0.000 1.100 18 I CA 1.180 62.659 61.300 0.297 0.000 1.374 18 I CB -0.970 37.261 38.000 0.386 0.000 1.057 18 I HN 0.258 nan 8.210 nan 0.000 0.413 19 L N -0.241 121.170 121.223 0.313 0.000 2.291 19 L HA -0.142 4.198 4.340 0.000 0.000 0.214 19 L C 2.297 179.356 176.870 0.315 0.000 1.120 19 L CA 0.954 56.020 54.840 0.376 0.000 0.799 19 L CB -0.641 41.629 42.059 0.353 0.000 0.925 19 L HN 0.229 nan 8.230 nan 0.000 0.446 20 T N -1.565 113.079 114.554 0.150 0.000 2.983 20 T HA 0.019 4.369 4.350 0.000 0.000 0.250 20 T C 1.994 176.677 174.700 -0.029 0.000 1.037 20 T CA 0.427 62.558 62.100 0.052 0.000 1.142 20 T CB 0.120 68.997 68.868 0.015 0.000 0.876 20 T HN 0.125 nan 8.240 nan 0.000 0.455 21 R N 0.374 120.799 120.500 -0.126 0.000 2.127 21 R HA 0.125 4.465 4.340 0.000 0.000 0.217 21 R C -0.208 175.903 176.300 -0.315 0.000 1.074 21 R CA 0.567 56.482 56.100 -0.308 0.000 0.991 21 R CB -0.336 29.633 30.300 -0.552 0.000 0.895 21 R HN 0.411 nan 8.270 nan 0.000 0.450 22 Y N 0.889 121.265 120.300 0.127 0.000 2.369 22 Y HA 0.282 4.833 4.550 0.001 0.000 0.337 22 Y C 1.076 177.095 175.900 0.200 0.000 0.961 22 Y CA -0.798 57.388 58.100 0.144 0.000 1.186 22 Y CB 1.259 39.812 38.460 0.155 0.000 1.139 22 Y HN -0.340 nan 8.280 nan 0.000 0.494 23 K N 1.216 121.781 120.400 0.276 0.000 2.355 23 K HA 0.153 4.473 4.320 0.000 0.000 0.198 23 K C -0.181 176.587 176.600 0.280 0.000 1.039 23 K CA 0.077 56.491 56.287 0.211 0.000 1.075 23 K CB 0.565 33.055 32.500 -0.016 0.000 0.870 23 K HN 0.374 nan 8.250 nan 0.000 0.540 24 K N 1.756 122.319 120.400 0.273 0.000 2.250 24 K HA 0.284 4.604 4.320 0.000 0.000 0.280 24 K C -0.193 176.556 176.600 0.247 0.000 1.098 24 K CA -0.388 56.067 56.287 0.281 0.000 0.916 24 K CB 0.251 32.885 32.500 0.222 0.000 1.209 24 K HN -0.073 nan 8.250 nan 0.000 0.461 25 I N 1.496 122.213 120.570 0.245 0.000 2.404 25 I HA 0.302 4.473 4.170 0.000 0.000 0.293 25 I C 0.154 176.376 176.117 0.176 0.000 0.992 25 I CA -0.750 60.638 61.300 0.146 0.000 1.149 25 I CB 1.923 39.948 38.000 0.042 0.000 1.315 25 I HN 0.422 nan 8.210 nan 0.000 0.446 26 A N 6.976 129.863 122.820 0.111 0.000 2.253 26 A HA 0.674 4.994 4.320 0.000 0.000 0.316 26 A C -0.666 176.946 177.584 0.046 0.000 1.327 26 A CA -0.439 51.661 52.037 0.105 0.000 0.917 26 A CB 0.333 19.361 19.000 0.048 0.000 1.162 26 A HN 0.776 nan 8.150 nan 0.000 0.535 27 L N 4.810 126.069 121.223 0.059 0.000 2.272 27 L HA 0.428 4.769 4.340 0.000 0.000 0.284 27 L C -0.761 176.132 176.870 0.038 0.000 1.045 27 L CA -0.464 54.412 54.840 0.059 0.000 0.842 27 L CB 0.949 43.034 42.059 0.044 0.000 1.224 27 L HN 0.450 nan 8.230 nan 0.000 0.430 28 V N 4.796 124.701 119.914 -0.014 0.000 2.530 28 V HA 0.467 4.587 4.120 0.000 0.000 0.282 28 V C 1.139 177.205 176.094 -0.047 0.000 1.048 28 V CA 0.595 62.789 62.300 -0.176 0.000 0.997 28 V CB 0.817 32.332 31.823 -0.512 0.000 0.987 28 V HN 1.002 nan 8.190 nan 0.000 0.477 29 G N 3.580 112.342 108.800 -0.063 0.000 2.131 29 G HA2 -0.042 3.918 3.960 0.000 0.000 0.223 29 G HA3 -0.042 3.918 3.960 0.000 0.000 0.223 29 G C 0.380 175.286 174.900 0.011 0.000 0.990 29 G CA 0.007 45.128 45.100 0.035 0.000 0.671 29 G HN 1.499 nan 8.290 nan 0.000 0.521 30 A N -0.316 122.498 122.820 -0.010 0.000 2.561 30 A HA 0.626 4.947 4.320 0.000 0.000 0.234 30 A C 0.824 178.365 177.584 -0.072 0.000 1.055 30 A CA 1.523 53.510 52.037 -0.083 0.000 0.756 30 A CB 0.585 19.564 19.000 -0.035 0.000 0.986 30 A HN 1.897 nan 8.150 nan 0.000 0.505 31 S N 1.953 117.513 115.700 -0.233 0.000 2.536 31 S HA 0.687 5.158 4.470 0.000 0.000 0.271 31 S C -2.312 172.028 174.600 -0.434 0.000 1.134 31 S CA -0.865 57.100 58.200 -0.391 0.000 0.897 31 S CB 1.955 65.037 63.200 -0.196 0.000 1.094 31 S HN 0.502 nan 8.310 nan 0.000 0.473 32 P HA 0.100 nan 4.420 nan 0.000 0.245 32 P C -0.502 176.659 177.300 -0.232 0.000 1.206 32 P CA 0.151 63.028 63.100 -0.372 0.000 0.781 32 P CB -0.032 31.422 31.700 -0.409 0.000 0.994 33 K N 1.403 121.675 120.400 -0.213 0.000 2.338 33 K HA 0.137 4.457 4.320 0.000 0.000 0.290 33 K C -1.795 174.741 176.600 -0.108 0.000 1.069 33 K CA -1.570 54.645 56.287 -0.122 0.000 0.941 33 K CB 0.418 32.870 32.500 -0.081 0.000 1.023 33 K HN -0.043 nan 8.250 nan 0.000 0.477 34 P HA -0.251 nan 4.420 nan 0.000 0.217 34 P C 0.938 178.205 177.300 -0.055 0.000 1.148 34 P CA 1.179 64.237 63.100 -0.069 0.000 0.828 34 P CB 0.234 31.904 31.700 -0.050 0.000 0.783 35 E N -0.736 119.438 120.200 -0.044 0.000 2.481 35 E HA -0.048 4.302 4.350 0.000 0.000 0.195 35 E C 0.441 177.024 176.600 -0.029 0.000 1.047 35 E CA 0.565 56.949 56.400 -0.028 0.000 0.867 35 E CB -0.313 29.378 29.700 -0.015 0.000 0.858 35 E HN 0.164 nan 8.360 nan 0.000 0.513 36 R N 1.731 122.199 120.500 -0.053 0.000 2.441 36 R HA 0.106 4.446 4.340 0.000 0.000 0.284 36 R C 0.493 176.737 176.300 -0.094 0.000 1.070 36 R CA -0.272 55.793 56.100 -0.058 0.000 1.047 36 R CB 0.611 30.864 30.300 -0.079 0.000 1.016 36 R HN 0.046 nan 8.270 nan 0.000 0.477 37 D N 2.320 122.691 120.400 -0.048 0.000 2.133 37 D HA -0.180 4.460 4.640 0.000 0.000 0.195 37 D C 1.641 177.730 176.300 -0.350 0.000 0.997 37 D CA 1.864 55.842 54.000 -0.037 0.000 0.840 37 D CB 0.019 40.935 40.800 0.193 0.000 0.947 37 D HN 0.639 nan 8.370 nan 0.000 0.452 38 A N 1.145 123.543 122.820 -0.704 0.000 1.940 38 A HA -0.239 4.082 4.320 0.000 0.000 0.219 38 A C 2.044 179.226 177.584 -0.671 0.000 1.176 38 A CA 1.663 52.897 52.037 -1.339 0.000 0.631 38 A CB -0.581 17.861 19.000 -0.930 0.000 0.814 38 A HN 0.217 nan 8.150 nan 0.000 0.446 39 N N 0.065 118.537 118.700 -0.380 0.000 2.173 39 N HA -0.071 4.669 4.740 0.000 0.000 0.184 39 N C 1.791 177.197 175.510 -0.174 0.000 1.025 39 N CA 1.436 54.339 53.050 -0.244 0.000 0.852 39 N CB -0.196 38.180 38.487 -0.186 0.000 0.998 39 N HN 0.512 nan 8.380 nan 0.000 0.427 40 I N 0.919 121.404 120.570 -0.142 0.000 2.151 40 I HA -0.272 3.898 4.170 0.000 0.000 0.243 40 I C 2.321 178.412 176.117 -0.045 0.000 1.080 40 I CA 1.013 62.273 61.300 -0.066 0.000 1.339 40 I CB -0.305 37.671 38.000 -0.040 0.000 1.039 40 I HN -0.040 nan 8.210 nan 0.000 0.409 41 V N 0.279 120.138 119.914 -0.092 0.000 2.358 41 V HA -0.315 3.805 4.120 0.000 0.000 0.246 41 V C 2.392 178.459 176.094 -0.046 0.000 1.047 41 V CA 2.020 64.291 62.300 -0.048 0.000 1.035 41 V CB -0.492 31.365 31.823 0.056 0.000 0.658 41 V HN 0.461 nan 8.190 nan 0.000 0.452 42 M N -0.030 119.494 119.600 -0.127 0.000 2.117 42 M HA -0.238 4.242 4.480 0.000 0.000 0.262 42 M C 2.324 178.592 176.300 -0.052 0.000 1.065 42 M CA 2.093 57.330 55.300 -0.105 0.000 1.114 42 M CB -0.263 32.247 32.600 -0.150 0.000 1.361 42 M HN 0.236 nan 8.290 nan 0.000 0.408 43 K N -0.805 119.571 120.400 -0.040 0.000 2.063 43 K HA -0.262 4.058 4.320 0.000 0.000 0.208 43 K C 1.968 178.592 176.600 0.039 0.000 1.048 43 K CA 1.991 58.270 56.287 -0.013 0.000 0.928 43 K CB -0.496 31.997 32.500 -0.012 0.000 0.713 43 K HN 0.479 nan 8.250 nan 0.000 0.442 44 Y N 1.412 121.688 120.300 -0.040 0.000 2.181 44 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 44 Y C 1.755 177.676 175.900 0.035 0.000 1.146 44 Y CA 1.591 59.698 58.100 0.012 0.000 1.164 44 Y CB -0.141 38.280 38.460 -0.065 0.000 0.982 44 Y HN 0.014 nan 8.280 nan 0.000 0.515 45 L N -0.550 120.725 121.223 0.088 0.000 2.046 45 L HA -0.254 4.086 4.340 0.000 0.000 0.208 45 L C 2.448 179.361 176.870 0.072 0.000 1.077 45 L CA 1.260 56.088 54.840 -0.019 0.000 0.747 45 L CB -0.685 41.267 42.059 -0.178 0.000 0.896 45 L HN 0.296 nan 8.230 nan 0.000 0.432 46 L N -0.425 120.801 121.223 0.004 0.000 2.046 46 L HA -0.209 4.132 4.340 0.000 0.000 0.208 46 L C 2.366 179.203 176.870 -0.055 0.000 1.077 46 L CA 1.312 56.140 54.840 -0.020 0.000 0.747 46 L CB -0.452 41.577 42.059 -0.051 0.000 0.896 46 L HN 0.292 nan 8.230 nan 0.000 0.432 47 E N -1.085 119.057 120.200 -0.096 0.000 2.409 47 E HA -0.157 4.193 4.350 0.000 0.000 0.198 47 E C 0.585 176.942 176.600 -0.406 0.000 1.024 47 E CA 0.590 56.859 56.400 -0.219 0.000 0.861 47 E CB 0.066 29.626 29.700 -0.232 0.000 0.788 47 E HN 0.565 nan 8.360 nan 0.000 0.521 48 H N -1.254 117.684 119.070 -0.220 0.000 2.472 48 H HA 0.258 4.814 4.556 0.000 0.000 0.287 48 H C 0.822 176.101 175.328 -0.082 0.000 1.112 48 H CA 0.344 56.283 56.048 -0.181 0.000 1.021 48 H CB 0.893 30.429 29.762 -0.376 0.000 1.635 48 H HN 0.219 nan 8.280 nan 0.000 0.559 49 G N -0.298 108.475 108.800 -0.045 0.000 2.184 49 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 49 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 49 G C -0.177 174.638 174.900 -0.142 0.000 0.975 49 G CA -0.129 44.907 45.100 -0.107 0.000 0.642 49 G HN 0.361 nan 8.290 nan 0.000 0.536 50 Y N 1.055 121.329 120.300 -0.043 0.000 2.336 50 Y HA 0.445 4.996 4.550 0.001 0.000 0.331 50 Y C 0.580 176.434 175.900 -0.077 0.000 1.211 50 Y CA -0.355 57.724 58.100 -0.034 0.000 1.346 50 Y CB 0.692 39.131 38.460 -0.035 0.000 1.271 50 Y HN 0.001 nan 8.280 nan 0.000 0.538 51 D N 2.168 122.613 120.400 0.075 0.000 2.411 51 D HA 0.270 4.910 4.640 0.000 0.000 0.225 51 D C -1.027 175.133 176.300 -0.234 0.000 1.156 51 D CA 0.030 53.970 54.000 -0.100 0.000 0.874 51 D CB 0.818 41.645 40.800 0.044 0.000 1.034 51 D HN 0.125 nan 8.370 nan 0.000 0.502 52 V N 3.748 123.443 119.914 -0.366 0.000 2.370 52 V HA 0.260 4.381 4.120 0.000 0.000 0.283 52 V C -0.640 175.165 176.094 -0.483 0.000 1.023 52 V CA -0.797 61.327 62.300 -0.293 0.000 0.857 52 V CB 0.665 32.410 31.823 -0.130 0.000 0.985 52 V HN 0.309 nan 8.190 nan 0.000 0.443 53 Y N 6.633 126.968 120.300 0.058 0.000 2.587 53 Y HA 0.409 4.959 4.550 0.000 0.000 0.328 53 Y C -2.071 173.891 175.900 0.103 0.000 0.980 53 Y CA -3.048 55.111 58.100 0.098 0.000 1.272 53 Y CB 1.224 39.708 38.460 0.041 0.000 1.094 53 Y HN 0.458 nan 8.280 nan 0.000 0.503 54 P HA 0.104 nan 4.420 nan 0.000 0.271 54 P C -0.616 176.809 177.300 0.207 0.000 1.218 54 P CA 0.040 63.221 63.100 0.134 0.000 0.780 54 P CB 2.085 33.821 31.700 0.060 0.000 0.901 55 V N 4.038 124.032 119.914 0.134 0.000 2.483 55 V HA 0.522 4.642 4.120 0.000 0.000 0.297 55 V C -0.111 176.043 176.094 0.100 0.000 1.027 55 V CA -0.311 62.075 62.300 0.144 0.000 0.855 55 V CB 1.273 33.148 31.823 0.087 0.000 0.995 55 V HN 0.711 nan 8.190 nan 0.000 0.424 56 N N 5.554 124.343 118.700 0.149 0.000 3.392 56 N HA 0.230 4.971 4.740 0.000 0.000 0.223 56 N C -2.654 172.911 175.510 0.093 0.000 1.137 56 N CA -0.748 52.386 53.050 0.140 0.000 0.991 56 N CB 3.080 41.705 38.487 0.229 0.000 1.602 56 N HN 0.127 nan 8.380 nan 0.000 0.702 57 P HA -0.052 nan 4.420 nan 0.000 0.223 57 P C 0.585 177.833 177.300 -0.087 0.000 1.144 57 P CA 1.236 64.348 63.100 0.020 0.000 0.783 57 P CB 0.387 32.110 31.700 0.038 0.000 0.771 58 K N -2.533 117.732 120.400 -0.225 0.000 2.418 58 K HA 0.029 4.349 4.320 0.000 0.000 0.195 58 K C 0.047 176.214 176.600 -0.722 0.000 1.035 58 K CA 0.504 56.480 56.287 -0.517 0.000 1.003 58 K CB 0.063 32.108 32.500 -0.759 0.000 0.793 58 K HN 0.286 nan 8.250 nan 0.000 0.494 59 Y N -0.604 119.698 120.300 0.003 0.000 2.545 59 Y HA 0.183 4.733 4.550 0.001 0.000 0.348 59 Y C 0.903 176.786 175.900 -0.028 0.000 1.002 59 Y CA -0.949 57.143 58.100 -0.014 0.000 1.039 59 Y CB 1.894 40.343 38.460 -0.019 0.000 1.271 59 Y HN -0.170 nan 8.280 nan 0.000 0.467 60 E N 0.802 121.075 120.200 0.122 0.000 2.447 60 E HA 0.088 4.438 4.350 0.000 0.000 0.204 60 E C -0.469 176.123 176.600 -0.013 0.000 0.977 60 E CA 0.262 56.671 56.400 0.015 0.000 0.950 60 E CB 0.772 30.469 29.700 -0.004 0.000 0.975 60 E HN 0.693 nan 8.360 nan 0.000 0.496 61 E N -0.036 120.179 120.200 0.025 0.000 2.321 61 E HA 0.326 4.676 4.350 0.000 0.000 0.281 61 E C -1.915 174.663 176.600 -0.037 0.000 0.910 61 E CA -0.616 55.774 56.400 -0.016 0.000 0.770 61 E CB 2.177 31.862 29.700 -0.026 0.000 1.225 61 E HN -0.086 nan 8.360 nan 0.000 0.417 62 V N 5.704 125.584 119.914 -0.057 0.000 2.623 62 V HA 0.305 4.426 4.120 0.000 0.000 0.304 62 V C 0.411 176.450 176.094 -0.091 0.000 1.054 62 V CA -0.740 61.495 62.300 -0.109 0.000 0.882 62 V CB 1.562 33.306 31.823 -0.131 0.000 1.002 62 V HN 0.952 nan 8.190 nan 0.000 0.424 63 L N 4.727 125.891 121.223 -0.099 0.000 3.742 63 L HA -0.264 4.076 4.340 0.000 0.000 0.431 63 L C 1.422 178.254 176.870 -0.064 0.000 1.220 63 L CA 0.850 55.641 54.840 -0.082 0.000 0.863 63 L CB -1.385 40.621 42.059 -0.088 0.000 1.751 63 L HN 1.276 nan 8.230 nan 0.000 0.922 64 G N -1.226 107.541 108.800 -0.055 0.000 2.168 64 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 64 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 64 G C 0.312 175.190 174.900 -0.037 0.000 0.977 64 G CA 0.470 45.544 45.100 -0.043 0.000 0.659 64 G HN 0.343 nan 8.290 nan 0.000 0.533 65 R N 0.110 120.587 120.500 -0.038 0.000 2.514 65 R HA 0.445 4.786 4.340 0.000 0.000 0.301 65 R C 0.296 176.591 176.300 -0.009 0.000 0.962 65 R CA -0.972 55.116 56.100 -0.020 0.000 0.882 65 R CB 1.358 31.637 30.300 -0.034 0.000 1.143 65 R HN 0.350 nan 8.270 nan 0.000 0.452 66 K N 1.522 121.925 120.400 0.005 0.000 2.447 66 K HA 0.019 4.339 4.320 0.000 0.000 0.281 66 K C -0.595 175.932 176.600 -0.121 0.000 1.031 66 K CA 0.029 56.257 56.287 -0.097 0.000 1.019 66 K CB 0.473 32.877 32.500 -0.159 0.000 0.918 66 K HN 0.524 nan 8.250 nan 0.000 0.476 67 C N 6.462 125.667 119.300 -0.158 0.000 2.295 67 C HA 0.458 4.918 4.460 0.000 0.000 0.331 67 C C -0.984 173.913 174.990 -0.156 0.000 1.280 67 C CA -0.694 58.301 59.018 -0.038 0.000 1.746 67 C CB -0.767 27.006 27.740 0.055 0.000 2.328 67 C HN 0.758 nan 8.230 nan 0.000 0.521 68 Y N 6.345 126.698 120.300 0.088 0.000 2.352 68 Y HA 0.365 4.916 4.550 0.000 0.000 0.326 68 Y C -1.143 174.807 175.900 0.084 0.000 1.166 68 Y CA -2.250 55.897 58.100 0.078 0.000 1.182 68 Y CB 0.685 39.189 38.460 0.073 0.000 1.216 68 Y HN 0.536 nan 8.280 nan 0.000 0.474 69 P HA -0.032 nan 4.420 nan 0.000 0.231 69 P C 0.062 177.484 177.300 0.203 0.000 1.168 69 P CA 0.828 64.025 63.100 0.161 0.000 0.779 69 P CB 0.865 32.626 31.700 0.101 0.000 0.844 70 S N -1.748 114.082 115.700 0.216 0.000 2.556 70 S HA 0.327 4.797 4.470 0.000 0.000 0.271 70 S C 0.816 175.508 174.600 0.153 0.000 1.135 70 S CA -0.693 57.627 58.200 0.199 0.000 0.858 70 S CB 1.369 64.634 63.200 0.108 0.000 1.114 70 S HN -0.255 nan 8.310 nan 0.000 0.468 71 V N 3.839 123.842 119.914 0.149 0.000 2.407 71 V HA -0.109 4.012 4.120 0.000 0.000 0.248 71 V C 2.201 178.274 176.094 -0.035 0.000 1.055 71 V CA 1.920 64.252 62.300 0.054 0.000 1.049 71 V CB -0.753 31.117 31.823 0.079 0.000 0.662 71 V HN 0.799 nan 8.190 nan 0.000 0.455 72 L N -0.259 120.958 121.223 -0.010 0.000 2.275 72 L HA -0.123 4.217 4.340 0.000 0.000 0.215 72 L C 2.052 178.883 176.870 -0.065 0.000 1.119 72 L CA 1.024 55.839 54.840 -0.041 0.000 0.790 72 L CB -0.580 41.468 42.059 -0.018 0.000 0.919 72 L HN 0.373 nan 8.230 nan 0.000 0.443 73 D N 0.364 120.738 120.400 -0.044 0.000 2.317 73 D HA 0.045 4.686 4.640 0.000 0.000 0.211 73 D C 0.972 177.118 176.300 -0.256 0.000 0.966 73 D CA 0.548 54.536 54.000 -0.020 0.000 0.876 73 D CB 0.190 41.093 40.800 0.172 0.000 0.927 73 D HN 0.283 nan 8.370 nan 0.000 0.519 74 I N 2.243 122.498 120.570 -0.526 0.000 2.587 74 I HA -0.038 4.133 4.170 0.000 0.000 0.284 74 I C -1.232 174.592 176.117 -0.488 0.000 1.134 74 I CA -1.217 59.549 61.300 -0.891 0.000 1.410 74 I CB 0.931 38.498 38.000 -0.722 0.000 1.392 74 I HN -0.228 nan 8.210 nan 0.000 0.545 75 P HA -0.077 nan 4.420 nan 0.000 0.215 75 P C -0.131 177.029 177.300 -0.232 0.000 1.157 75 P CA 1.109 64.086 63.100 -0.205 0.000 0.863 75 P CB 0.127 31.773 31.700 -0.089 0.000 0.787 76 D N 0.427 120.613 120.400 -0.358 0.000 2.360 76 D HA 0.044 4.685 4.640 0.000 0.000 0.242 76 D C 0.570 176.678 176.300 -0.319 0.000 1.184 76 D CA -0.140 53.657 54.000 -0.338 0.000 0.930 76 D CB 0.271 40.791 40.800 -0.467 0.000 1.161 76 D HN 0.056 nan 8.370 nan 0.000 0.447 77 K N 0.931 121.222 120.400 -0.181 0.000 2.382 77 K HA 0.153 4.473 4.320 0.000 0.000 0.275 77 K C -0.622 175.910 176.600 -0.113 0.000 1.009 77 K CA -0.107 56.110 56.287 -0.117 0.000 0.970 77 K CB 0.730 33.205 32.500 -0.042 0.000 0.934 77 K HN 0.247 nan 8.250 nan 0.000 0.479 78 I N 2.970 123.487 120.570 -0.088 0.000 2.433 78 I HA 0.174 4.344 4.170 0.000 0.000 0.292 78 I C 0.957 177.057 176.117 -0.029 0.000 1.001 78 I CA -0.490 60.785 61.300 -0.043 0.000 1.119 78 I CB 1.643 39.604 38.000 -0.064 0.000 1.289 78 I HN 0.768 nan 8.210 nan 0.000 0.438 79 E N 3.473 123.670 120.200 -0.006 0.000 2.256 79 E HA 0.166 4.517 4.350 0.000 0.000 0.198 79 E C -0.329 176.153 176.600 -0.196 0.000 0.908 79 E CA 0.480 56.809 56.400 -0.119 0.000 0.915 79 E CB 0.849 30.537 29.700 -0.021 0.000 0.890 79 E HN 0.336 nan 8.360 nan 0.000 0.484 80 V N 2.180 122.059 119.914 -0.058 0.000 2.487 80 V HA 0.249 4.369 4.120 0.000 0.000 0.298 80 V C -0.478 175.608 176.094 -0.013 0.000 1.028 80 V CA -0.814 61.468 62.300 -0.030 0.000 0.860 80 V CB 2.059 33.914 31.823 0.053 0.000 0.991 80 V HN -0.093 nan 8.190 nan 0.000 0.427 81 V N 3.416 123.312 119.914 -0.030 0.000 2.294 81 V HA 0.309 4.429 4.120 0.000 0.000 0.272 81 V C -0.296 175.752 176.094 -0.077 0.000 1.027 81 V CA -0.378 61.891 62.300 -0.051 0.000 0.823 81 V CB 1.364 33.147 31.823 -0.067 0.000 1.030 81 V HN 0.906 nan 8.190 nan 0.000 0.457 82 D N 5.176 125.523 120.400 -0.088 0.000 2.380 82 D HA 0.366 5.007 4.640 0.000 0.000 0.230 82 D C -0.290 175.897 176.300 -0.187 0.000 1.154 82 D CA -0.059 53.842 54.000 -0.165 0.000 0.859 82 D CB 0.740 41.420 40.800 -0.200 0.000 1.045 82 D HN 0.400 nan 8.370 nan 0.000 0.495 83 L N 4.151 125.202 121.223 -0.286 0.000 2.276 83 L HA 0.322 4.663 4.340 0.000 0.000 0.286 83 L C 0.366 177.019 176.870 -0.362 0.000 1.061 83 L CA -0.537 54.143 54.840 -0.266 0.000 0.807 83 L CB 0.819 42.706 42.059 -0.287 0.000 1.177 83 L HN 0.448 nan 8.230 nan 0.000 0.429 84 F N 1.719 121.632 119.950 -0.061 0.000 2.688 84 F HA 0.147 4.674 4.527 0.000 0.000 0.310 84 F C 0.639 176.453 175.800 0.024 0.000 1.098 84 F CA -0.521 57.476 58.000 -0.005 0.000 1.228 84 F CB 0.703 39.687 39.000 -0.027 0.000 1.042 84 F HN 0.266 nan 8.300 nan 0.000 0.557 85 V N -1.882 118.113 119.914 0.134 0.000 2.997 85 V HA 0.463 4.583 4.120 0.000 0.000 0.311 85 V C 0.352 176.537 176.094 0.152 0.000 1.066 85 V CA -1.429 60.955 62.300 0.140 0.000 1.039 85 V CB 0.704 32.608 31.823 0.134 0.000 1.081 85 V HN -0.144 nan 8.190 nan 0.000 0.467 86 K N 2.231 122.718 120.400 0.145 0.000 2.469 86 K HA 0.184 4.505 4.320 0.000 0.000 0.274 86 K C -1.802 174.880 176.600 0.137 0.000 0.983 86 K CA -1.827 54.538 56.287 0.131 0.000 0.974 86 K CB 0.074 32.639 32.500 0.107 0.000 0.913 86 K HN 0.451 nan 8.250 nan 0.000 0.493 87 P HA -0.227 nan 4.420 nan 0.000 0.216 87 P C 1.091 178.442 177.300 0.085 0.000 1.157 87 P CA 1.611 64.773 63.100 0.104 0.000 0.880 87 P CB 0.227 31.965 31.700 0.065 0.000 0.791 88 K N -0.556 119.886 120.400 0.071 0.000 2.360 88 K HA -0.053 4.267 4.320 0.000 0.000 0.201 88 K C 1.557 178.196 176.600 0.065 0.000 1.046 88 K CA 1.113 57.432 56.287 0.053 0.000 0.945 88 K CB -0.798 31.728 32.500 0.044 0.000 0.750 88 K HN 0.139 nan 8.250 nan 0.000 0.464 89 L N -0.385 120.901 121.223 0.106 0.000 2.616 89 L HA 0.084 4.424 4.340 0.000 0.000 0.229 89 L C 1.764 178.756 176.870 0.203 0.000 1.110 89 L CA 0.655 55.575 54.840 0.135 0.000 0.884 89 L CB -0.220 41.954 42.059 0.191 0.000 1.115 89 L HN 0.217 nan 8.230 nan 0.000 0.481 90 T N -2.623 112.052 114.554 0.202 0.000 2.915 90 T HA -0.210 4.141 4.350 0.000 0.000 0.269 90 T C 1.782 176.578 174.700 0.159 0.000 1.071 90 T CA 0.840 63.080 62.100 0.234 0.000 1.132 90 T CB -0.128 68.917 68.868 0.295 0.000 0.878 90 T HN 0.118 nan 8.240 nan 0.000 0.479 91 M N 3.082 122.736 119.600 0.090 0.000 2.080 91 M HA -0.136 4.344 4.480 0.000 0.000 0.260 91 M C 2.292 178.586 176.300 -0.010 0.000 1.068 91 M CA 2.187 57.509 55.300 0.038 0.000 1.109 91 M CB -0.749 31.856 32.600 0.009 0.000 1.342 91 M HN 0.601 nan 8.290 nan 0.000 0.405 92 E N -1.536 118.616 120.200 -0.080 0.000 2.085 92 E HA -0.273 4.077 4.350 0.000 0.000 0.194 92 E C 1.945 178.402 176.600 -0.237 0.000 0.994 92 E CA 2.006 58.281 56.400 -0.207 0.000 0.801 92 E CB -1.183 28.301 29.700 -0.359 0.000 0.743 92 E HN 0.698 nan 8.360 nan 0.000 0.453 93 Y N 0.841 121.138 120.300 -0.004 0.000 2.373 93 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 93 Y C 2.453 178.330 175.900 -0.039 0.000 1.129 93 Y CA 0.610 58.698 58.100 -0.019 0.000 1.226 93 Y CB 0.204 38.650 38.460 -0.024 0.000 1.000 93 Y HN -0.062 nan 8.280 nan 0.000 0.549 94 V N 0.101 120.066 119.914 0.086 0.000 2.358 94 V HA -0.249 3.872 4.120 0.000 0.000 0.246 94 V C 1.876 177.981 176.094 0.018 0.000 1.047 94 V CA 1.889 64.210 62.300 0.035 0.000 1.035 94 V CB -0.425 31.428 31.823 0.050 0.000 0.658 94 V HN 0.410 nan 8.190 nan 0.000 0.452 95 E N -0.291 119.911 120.200 0.003 0.000 2.110 95 E HA -0.280 4.070 4.350 0.000 0.000 0.193 95 E C 2.314 178.907 176.600 -0.010 0.000 0.988 95 E CA 1.361 57.755 56.400 -0.011 0.000 0.804 95 E CB -0.139 29.544 29.700 -0.029 0.000 0.745 95 E HN 0.662 nan 8.360 nan 0.000 0.458 96 Q N 0.165 119.963 119.800 -0.005 0.000 2.046 96 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 96 Q C 2.300 178.306 176.000 0.011 0.000 0.975 96 Q CA 1.237 57.044 55.803 0.008 0.000 0.836 96 Q CB -0.160 28.604 28.738 0.044 0.000 0.896 96 Q HN 0.246 nan 8.270 nan 0.000 0.428 97 A N 1.051 123.883 122.820 0.020 0.000 1.940 97 A HA -0.197 4.124 4.320 0.000 0.000 0.219 97 A C 1.971 179.546 177.584 -0.014 0.000 1.176 97 A CA 1.199 53.234 52.037 -0.003 0.000 0.631 97 A CB -0.542 18.451 19.000 -0.013 0.000 0.814 97 A HN 0.261 nan 8.150 nan 0.000 0.446 98 I N -0.183 120.382 120.570 -0.008 0.000 2.179 98 I HA -0.183 3.988 4.170 0.000 0.000 0.242 98 I C 2.197 178.306 176.117 -0.014 0.000 1.088 98 I CA 1.429 62.723 61.300 -0.010 0.000 1.357 98 I CB -1.157 36.840 38.000 -0.005 0.000 1.051 98 I HN 0.224 nan 8.210 nan 0.000 0.409 99 K N 0.956 121.348 120.400 -0.014 0.000 2.097 99 K HA -0.185 4.135 4.320 0.000 0.000 0.206 99 K C 1.985 178.571 176.600 -0.023 0.000 1.049 99 K CA 0.988 57.265 56.287 -0.017 0.000 0.933 99 K CB -0.366 32.124 32.500 -0.017 0.000 0.717 99 K HN 0.125 nan 8.250 nan 0.000 0.442 100 K N 0.150 120.534 120.400 -0.027 0.000 2.365 100 K HA -0.060 4.260 4.320 0.000 0.000 0.199 100 K C 0.641 177.217 176.600 -0.039 0.000 1.045 100 K CA 1.111 57.374 56.287 -0.039 0.000 0.962 100 K CB -0.193 32.280 32.500 -0.045 0.000 0.759 100 K HN 0.310 nan 8.250 nan 0.000 0.469 101 G N -0.769 108.012 108.800 -0.031 0.000 2.149 101 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 101 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 101 G C 0.203 175.078 174.900 -0.041 0.000 1.018 101 G CA 0.174 45.257 45.100 -0.029 0.000 0.728 101 G HN 0.607 nan 8.290 nan 0.000 0.508 102 A N -0.655 122.135 122.820 -0.051 0.000 2.429 102 A HA 0.623 4.943 4.320 0.000 0.000 0.242 102 A C 1.439 178.960 177.584 -0.105 0.000 1.088 102 A CA 1.028 53.017 52.037 -0.080 0.000 0.784 102 A CB 0.388 19.345 19.000 -0.071 0.000 1.038 102 A HN 0.234 nan 8.150 nan 0.000 0.501 103 K N -0.522 119.758 120.400 -0.200 0.000 2.335 103 K HA 0.273 4.593 4.320 0.000 0.000 0.195 103 K C -0.390 176.078 176.600 -0.219 0.000 1.058 103 K CA 0.652 56.791 56.287 -0.247 0.000 0.988 103 K CB 0.532 32.727 32.500 -0.510 0.000 0.880 103 K HN 0.441 nan 8.250 nan 0.000 0.513 104 V N 1.448 121.233 119.914 -0.215 0.000 2.841 104 V HA 0.330 4.450 4.120 0.000 0.000 0.310 104 V C -0.784 175.289 176.094 -0.036 0.000 1.090 104 V CA -1.022 61.224 62.300 -0.090 0.000 0.930 104 V CB 2.670 34.465 31.823 -0.047 0.000 1.014 104 V HN -0.270 nan 8.190 nan 0.000 0.425 105 V N 3.347 123.255 119.914 -0.010 0.000 2.384 105 V HA 0.446 4.567 4.120 0.000 0.000 0.287 105 V C -0.963 175.115 176.094 -0.025 0.000 1.020 105 V CA -0.481 61.773 62.300 -0.077 0.000 0.850 105 V CB 1.899 33.650 31.823 -0.120 0.000 0.987 105 V HN 0.889 nan 8.190 nan 0.000 0.436 106 W N 6.744 127.886 121.300 -0.264 0.000 2.296 106 W HA 0.546 5.206 4.660 0.000 0.000 0.316 106 W C -1.514 174.822 176.519 -0.305 0.000 1.022 106 W CA -1.708 55.523 57.345 -0.191 0.000 1.324 106 W CB 1.422 30.784 29.460 -0.163 0.000 1.227 106 W HN 0.446 nan 8.180 nan 0.000 0.409 107 F N 5.512 125.511 119.950 0.080 0.000 2.413 107 F HA 0.157 4.684 4.527 0.000 0.000 0.359 107 F C 1.311 177.130 175.800 0.031 0.000 1.122 107 F CA 0.050 58.091 58.000 0.069 0.000 1.160 107 F CB 0.666 39.761 39.000 0.157 0.000 1.146 107 F HN 0.100 nan 8.300 nan 0.000 0.514 108 Q N 1.866 121.695 119.800 0.049 0.000 2.500 108 Q HA 0.085 4.426 4.340 0.000 0.000 0.215 108 Q C -0.506 175.472 176.000 -0.035 0.000 1.062 108 Q CA -0.427 55.278 55.803 -0.163 0.000 0.996 108 Q CB 0.457 28.824 28.738 -0.619 0.000 1.239 108 Q HN 0.422 nan 8.270 nan 0.000 0.578 109 Y N 1.019 121.361 120.300 0.071 0.000 2.811 109 Y HA -0.158 4.392 4.550 0.000 0.000 0.334 109 Y C 0.747 176.701 175.900 0.090 0.000 1.247 109 Y CA 0.634 58.781 58.100 0.078 0.000 1.526 109 Y CB -0.337 38.165 38.460 0.071 0.000 1.284 109 Y HN 0.648 nan 8.280 nan 0.000 0.586 110 N N -0.999 117.860 118.700 0.265 0.000 2.735 110 N HA -0.208 4.532 4.740 0.000 0.000 0.248 110 N C 0.320 175.937 175.510 0.180 0.000 1.083 110 N CA 1.378 54.539 53.050 0.185 0.000 0.703 110 N CB -1.393 37.187 38.487 0.155 0.000 1.005 110 N HN 0.819 nan 8.380 nan 0.000 0.550 111 T N -6.607 108.076 114.554 0.216 0.000 3.016 111 T HA 0.090 4.440 4.350 0.000 0.000 0.271 111 T C 0.228 175.104 174.700 0.292 0.000 0.968 111 T CA -0.437 61.809 62.100 0.243 0.000 0.891 111 T CB -0.006 69.009 68.868 0.245 0.000 1.149 111 T HN 0.292 nan 8.240 nan 0.000 0.524 112 Y N 2.999 123.327 120.300 0.048 0.000 2.620 112 Y HA 0.446 4.996 4.550 0.001 0.000 0.330 112 Y C 0.146 175.910 175.900 -0.226 0.000 1.186 112 Y CA -0.055 57.869 58.100 -0.292 0.000 1.467 112 Y CB 0.400 38.649 38.460 -0.351 0.000 1.262 112 Y HN 0.347 nan 8.280 nan 0.000 0.550 113 N N 3.976 122.141 118.700 -0.891 0.000 2.410 113 N HA 0.225 4.966 4.740 0.000 0.000 0.287 113 N C 0.354 175.397 175.510 -0.778 0.000 1.044 113 N CA -0.850 51.903 53.050 -0.495 0.000 0.881 113 N CB 0.943 39.311 38.487 -0.198 0.000 1.405 113 N HN 0.672 nan 8.380 nan 0.000 0.490 114 R N 2.396 122.651 120.500 -0.408 0.000 2.120 114 R HA -0.014 4.326 4.340 0.000 0.000 0.234 114 R C 0.507 176.695 176.300 -0.188 0.000 1.123 114 R CA 1.001 56.947 56.100 -0.256 0.000 0.975 114 R CB -0.170 30.123 30.300 -0.011 0.000 0.866 114 R HN 0.512 nan 8.270 nan 0.000 0.446 115 E N 1.402 121.520 120.200 -0.137 0.000 2.047 115 E HA -0.119 4.232 4.350 0.000 0.000 0.191 115 E C 2.192 178.753 176.600 -0.066 0.000 0.987 115 E CA 1.496 57.851 56.400 -0.075 0.000 0.799 115 E CB -0.268 29.403 29.700 -0.048 0.000 0.752 115 E HN 0.520 nan 8.360 nan 0.000 0.449 116 A N 1.049 123.822 122.820 -0.079 0.000 1.898 116 A HA -0.160 4.160 4.320 0.000 0.000 0.216 116 A C 2.406 180.017 177.584 0.046 0.000 1.181 116 A CA 1.919 53.962 52.037 0.011 0.000 0.620 116 A CB -0.572 18.484 19.000 0.093 0.000 0.819 116 A HN 0.249 nan 8.150 nan 0.000 0.442 117 S N -0.532 115.107 115.700 -0.101 0.000 2.368 117 S HA -0.192 4.278 4.470 0.000 0.000 0.224 117 S C 2.113 176.724 174.600 0.018 0.000 1.029 117 S CA 1.863 60.038 58.200 -0.041 0.000 0.988 117 S CB -0.317 62.655 63.200 -0.380 0.000 0.838 117 S HN 0.612 nan 8.310 nan 0.000 0.462 118 K N 0.900 121.286 120.400 -0.022 0.000 2.026 118 K HA -0.142 4.178 4.320 0.000 0.000 0.208 118 K C 2.325 178.934 176.600 0.015 0.000 1.048 118 K CA 1.573 57.863 56.287 0.004 0.000 0.929 118 K CB -0.282 32.213 32.500 -0.009 0.000 0.713 118 K HN 0.342 nan 8.250 nan 0.000 0.439 119 K N 0.056 120.464 120.400 0.013 0.000 2.057 119 K HA -0.138 4.182 4.320 0.000 0.000 0.207 119 K C 1.970 178.586 176.600 0.026 0.000 1.049 119 K CA 1.284 57.581 56.287 0.016 0.000 0.931 119 K CB -0.202 32.306 32.500 0.012 0.000 0.714 119 K HN 0.242 nan 8.250 nan 0.000 0.440 120 A N 1.255 124.102 122.820 0.046 0.000 1.902 120 A HA -0.231 4.090 4.320 0.000 0.000 0.217 120 A C 1.864 179.474 177.584 0.045 0.000 1.181 120 A CA 2.180 54.248 52.037 0.052 0.000 0.623 120 A CB -0.824 18.231 19.000 0.091 0.000 0.818 120 A HN 0.592 nan 8.150 nan 0.000 0.443 121 D N -0.381 120.049 120.400 0.051 0.000 2.117 121 D HA -0.150 4.490 4.640 0.000 0.000 0.197 121 D C 1.824 178.140 176.300 0.027 0.000 0.987 121 D CA 1.601 55.626 54.000 0.042 0.000 0.829 121 D CB -0.256 40.570 40.800 0.044 0.000 0.961 121 D HN 0.609 nan 8.370 nan 0.000 0.460 122 E N -0.449 119.764 120.200 0.022 0.000 2.333 122 E HA -0.066 4.285 4.350 0.000 0.000 0.198 122 E C 1.583 178.191 176.600 0.013 0.000 1.007 122 E CA 0.748 57.157 56.400 0.015 0.000 0.845 122 E CB -0.046 29.660 29.700 0.011 0.000 0.766 122 E HN 0.360 nan 8.360 nan 0.000 0.507 123 A N 0.137 122.965 122.820 0.014 0.000 2.275 123 A HA 0.321 4.641 4.320 0.000 0.000 0.212 123 A C 1.648 179.238 177.584 0.010 0.000 1.201 123 A CA 0.664 52.707 52.037 0.010 0.000 0.843 123 A CB -0.015 18.990 19.000 0.008 0.000 0.873 123 A HN 0.299 nan 8.150 nan 0.000 0.492 124 G N -1.326 107.483 108.800 0.015 0.000 2.157 124 G HA2 -0.162 3.798 3.960 0.000 0.000 0.239 124 G HA3 -0.162 3.798 3.960 0.000 0.000 0.239 124 G C -0.031 174.879 174.900 0.016 0.000 0.982 124 G CA 0.074 45.184 45.100 0.016 0.000 0.650 124 G HN 0.281 nan 8.290 nan 0.000 0.527 125 L N 1.140 122.372 121.223 0.015 0.000 2.380 125 L HA 0.446 4.786 4.340 0.000 0.000 0.273 125 L C 1.365 178.249 176.870 0.024 0.000 1.138 125 L CA -0.251 54.594 54.840 0.009 0.000 0.832 125 L CB 0.783 42.848 42.059 0.009 0.000 1.124 125 L HN 0.127 nan 8.230 nan 0.000 0.454 126 I N 4.148 124.728 120.570 0.017 0.000 2.575 126 I HA 0.161 4.332 4.170 0.000 0.000 0.285 126 I C 0.245 176.384 176.117 0.037 0.000 1.085 126 I CA 0.038 61.357 61.300 0.031 0.000 1.403 126 I CB 0.772 38.798 38.000 0.044 0.000 1.409 126 I HN 0.377 nan 8.210 nan 0.000 0.557 127 I N 6.450 127.045 120.570 0.042 0.000 2.362 127 I HA 0.344 4.515 4.170 0.000 0.000 0.289 127 I C -0.613 175.489 176.117 -0.025 0.000 0.994 127 I CA -0.686 60.660 61.300 0.077 0.000 1.158 127 I CB 1.734 39.825 38.000 0.152 0.000 1.315 127 I HN 0.178 nan 8.210 nan 0.000 0.451 128 V N 5.482 125.327 119.914 -0.114 0.000 2.459 128 V HA 0.827 4.947 4.120 0.000 0.000 0.295 128 V C -0.015 175.886 176.094 -0.321 0.000 1.029 128 V CA -0.412 61.622 62.300 -0.443 0.000 0.874 128 V CB 1.581 32.764 31.823 -1.066 0.000 0.985 128 V HN 0.846 nan 8.190 nan 0.000 0.438 129 A N 3.597 126.238 122.820 -0.299 0.000 2.455 129 A HA 0.746 5.066 4.320 0.000 0.000 0.300 129 A C 0.107 177.561 177.584 -0.217 0.000 1.040 129 A CA -0.599 51.353 52.037 -0.142 0.000 0.697 129 A CB 0.997 19.884 19.000 -0.189 0.000 1.265 129 A HN 1.090 nan 8.150 nan 0.000 0.407 130 N N -0.070 118.565 118.700 -0.108 0.000 2.756 130 N HA -0.150 4.590 4.740 0.000 0.000 0.248 130 N C -0.396 175.027 175.510 -0.144 0.000 1.062 130 N CA 1.609 54.630 53.050 -0.048 0.000 0.696 130 N CB -0.985 37.501 38.487 -0.001 0.000 0.946 130 N HN 0.811 nan 8.380 nan 0.000 0.548 131 R N -0.674 119.603 120.500 -0.372 0.000 2.799 131 R HA 0.684 5.024 4.340 0.000 0.000 0.270 131 R C -1.100 175.039 176.300 -0.268 0.000 1.010 131 R CA -0.690 55.218 56.100 -0.319 0.000 0.916 131 R CB 1.568 31.770 30.300 -0.162 0.000 1.228 131 R HN 0.231 nan 8.270 nan 0.000 0.469 132 C N 2.350 121.567 119.300 -0.139 0.000 2.379 132 C HA 0.379 4.839 4.460 0.000 0.000 0.323 132 C C 1.762 176.755 174.990 0.005 0.000 1.262 132 C CA -0.581 58.385 59.018 -0.085 0.000 1.581 132 C CB 0.467 28.170 27.740 -0.061 0.000 2.221 132 C HN 0.954 nan 8.230 nan 0.000 0.497 133 M N 4.062 123.404 119.600 -0.431 0.000 2.149 133 M HA -0.179 4.302 4.480 0.000 0.000 0.261 133 M C 2.100 178.200 176.300 -0.333 0.000 1.064 133 M CA 2.069 56.938 55.300 -0.718 0.000 1.102 133 M CB -0.304 31.667 32.600 -1.048 0.000 1.369 133 M HN 0.911 nan 8.290 nan 0.000 0.408 134 M N -0.281 119.124 119.600 -0.325 0.000 2.123 134 M HA -0.212 4.268 4.480 0.000 0.000 0.263 134 M C 2.193 178.255 176.300 -0.397 0.000 1.069 134 M CA 1.739 56.709 55.300 -0.550 0.000 1.133 134 M CB -0.153 32.077 32.600 -0.617 0.000 1.356 134 M HN 0.029 nan 8.290 nan 0.000 0.415 135 R N 0.393 120.790 120.500 -0.171 0.000 2.083 135 R HA -0.158 4.182 4.340 0.000 0.000 0.237 135 R C 2.015 178.324 176.300 0.015 0.000 1.137 135 R CA 2.026 58.098 56.100 -0.046 0.000 0.951 135 R CB -0.226 30.123 30.300 0.081 0.000 0.851 135 R HN 0.414 nan 8.270 nan 0.000 0.434 136 E N -0.488 119.759 120.200 0.079 0.000 2.077 136 E HA -0.227 4.123 4.350 0.000 0.000 0.193 136 E C 1.895 178.563 176.600 0.114 0.000 0.989 136 E CA 1.132 57.616 56.400 0.140 0.000 0.800 136 E CB -0.550 29.332 29.700 0.303 0.000 0.746 136 E HN 0.522 nan 8.360 nan 0.000 0.452 137 H N 1.311 120.384 119.070 0.005 0.000 2.321 137 H HA -0.067 4.489 4.556 0.000 0.000 0.300 137 H C 1.779 177.136 175.328 0.048 0.000 1.087 137 H CA 1.679 57.757 56.048 0.050 0.000 1.319 137 H CB 0.348 30.160 29.762 0.083 0.000 1.379 137 H HN 0.226 nan 8.280 nan 0.000 0.501 138 E N 0.112 120.393 120.200 0.134 0.000 2.058 138 E HA -0.212 4.139 4.350 0.000 0.000 0.194 138 E C 2.556 179.188 176.600 0.055 0.000 0.997 138 E CA 1.592 58.058 56.400 0.110 0.000 0.801 138 E CB -0.071 29.633 29.700 0.007 0.000 0.746 138 E HN 0.590 nan 8.360 nan 0.000 0.450 139 R N 0.534 121.054 120.500 0.033 0.000 2.153 139 R HA -0.023 4.317 4.340 0.000 0.000 0.218 139 R C 1.960 178.269 176.300 0.015 0.000 1.072 139 R CA 0.884 57.001 56.100 0.028 0.000 0.990 139 R CB -0.146 30.174 30.300 0.034 0.000 0.889 139 R HN 0.161 nan 8.270 nan 0.000 0.452 140 L N 0.075 121.298 121.223 0.001 0.000 2.408 140 L HA 0.199 4.539 4.340 0.000 0.000 0.215 140 L C 1.742 178.579 176.870 -0.055 0.000 1.081 140 L CA 0.374 55.206 54.840 -0.013 0.000 0.840 140 L CB 0.208 42.272 42.059 0.009 0.000 1.002 140 L HN 0.134 nan 8.230 nan 0.000 0.468 141 L N -1.364 119.778 121.223 -0.134 0.000 2.878 141 L HA 0.335 4.676 4.340 0.000 0.000 0.253 141 L C 1.256 178.072 176.870 -0.090 0.000 1.135 141 L CA -0.292 54.440 54.840 -0.178 0.000 0.943 141 L CB 0.362 42.169 42.059 -0.421 0.000 1.307 141 L HN 0.101 nan 8.230 nan 0.000 0.545 142 G N 0.083 108.870 108.800 -0.023 0.000 2.563 142 G HA2 0.323 4.284 3.960 0.000 0.000 0.283 142 G HA3 0.323 4.284 3.960 0.000 0.000 0.283 142 G C -0.284 174.655 174.900 0.065 0.000 1.309 142 G CA -0.338 44.811 45.100 0.082 0.000 1.022 142 G HN 0.077 nan 8.290 nan 0.000 0.501 143 E N -0.134 120.117 120.200 0.084 0.000 2.330 143 E HA 0.231 4.581 4.350 0.000 0.000 0.256 143 E C 0.187 176.819 176.600 0.053 0.000 1.146 143 E CA -0.843 55.594 56.400 0.062 0.000 0.945 143 E CB 0.602 30.341 29.700 0.065 0.000 1.182 143 E HN 0.161 nan 8.360 nan 0.000 0.480 144 K N 0.000 120.425 120.400 0.041 0.000 2.780 144 K HA 0.000 4.320 4.320 0.000 0.000 0.191 144 K CA 0.000 56.308 56.287 0.034 0.000 0.838 144 K CB 0.000 32.518 32.500 0.031 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543