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 1jt3_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.279 121.987 118.700 0.014 0.000 2.420 2 N HA 0.390 5.130 4.740 0.000 0.000 0.262 2 N C -0.463 174.969 175.510 -0.129 0.000 1.144 2 N CA 0.237 53.269 53.050 -0.030 0.000 0.952 2 N CB 1.272 39.771 38.487 0.020 0.000 1.081 2 N HN 0.311 nan 8.380 nan 0.000 0.480 3 L N 3.751 124.865 121.223 -0.181 0.000 2.334 3 L HA 0.529 4.869 4.340 0.000 0.000 0.275 3 L C -1.912 174.896 176.870 -0.104 0.000 1.036 3 L CA -1.895 52.825 54.840 -0.200 0.000 0.807 3 L CB 1.168 43.059 42.059 -0.280 0.000 1.231 3 L HN 0.235 nan 8.230 nan 0.000 0.438 4 P HA 0.313 nan 4.420 nan 0.000 0.276 4 P C -2.596 174.664 177.300 -0.066 0.000 1.244 4 P CA -1.388 61.676 63.100 -0.060 0.000 0.801 4 P CB -0.245 31.428 31.700 -0.046 0.000 1.006 5 P HA 0.505 nan 4.420 nan 0.000 0.276 5 P C 0.063 177.312 177.300 -0.084 0.000 1.244 5 P CA 0.260 63.322 63.100 -0.062 0.000 0.801 5 P CB 0.519 32.193 31.700 -0.043 0.000 1.006 6 G N 0.822 109.557 108.800 -0.109 0.000 2.354 6 G HA2 0.271 4.231 3.960 0.000 0.000 0.582 6 G HA3 0.271 4.231 3.960 0.000 0.000 0.582 6 G C -1.590 173.148 174.900 -0.270 0.000 1.316 6 G CA -0.466 44.545 45.100 -0.148 0.000 0.995 6 G HN 0.978 nan 8.290 nan 0.000 0.573 7 N N -2.699 115.808 118.700 -0.323 0.000 2.853 7 N HA 0.670 5.410 4.740 0.000 0.000 0.258 7 N C -0.450 174.771 175.510 -0.482 0.000 1.444 7 N CA -1.002 51.763 53.050 -0.476 0.000 0.837 7 N CB 0.837 39.201 38.487 -0.204 0.000 1.489 7 N HN 0.513 nan 8.380 nan 0.000 0.529 8 Y N -1.933 118.395 120.300 0.046 0.000 2.555 8 Y HA 0.394 4.944 4.550 0.000 0.000 0.259 8 Y C 2.173 178.098 175.900 0.040 0.000 1.179 8 Y CA -0.074 58.057 58.100 0.051 0.000 1.230 8 Y CB -0.752 37.748 38.460 0.067 0.000 1.146 8 Y HN 0.773 nan 8.280 nan 0.000 0.526 9 K N 1.633 122.093 120.400 0.101 0.000 2.044 9 K HA -0.122 4.198 4.320 0.000 0.000 0.210 9 K C 0.837 177.478 176.600 0.069 0.000 1.049 9 K CA 1.582 57.914 56.287 0.075 0.000 0.927 9 K CB -0.405 32.116 32.500 0.036 0.000 0.713 9 K HN 0.369 nan 8.250 nan 0.000 0.443 10 K N -0.057 120.379 120.400 0.061 0.000 2.295 10 K HA 0.395 4.715 4.320 0.000 0.000 0.239 10 K C -2.709 173.929 176.600 0.063 0.000 0.991 10 K CA -2.375 53.941 56.287 0.049 0.000 0.845 10 K CB 2.007 34.524 32.500 0.028 0.000 1.197 10 K HN 0.031 nan 8.250 nan 0.000 0.441 11 P HA 0.112 nan 4.420 nan 0.000 0.274 11 P C -1.052 176.272 177.300 0.041 0.000 1.256 11 P CA -0.225 62.898 63.100 0.039 0.000 0.795 11 P CB 0.597 32.303 31.700 0.010 0.000 1.038 12 K N -0.145 120.281 120.400 0.045 0.000 2.571 12 K HA 0.492 4.812 4.320 0.000 0.000 0.289 12 K C -1.436 175.202 176.600 0.064 0.000 1.028 12 K CA -0.835 55.486 56.287 0.058 0.000 0.895 12 K CB 0.709 33.261 32.500 0.086 0.000 1.534 12 K HN 0.273 nan 8.250 nan 0.000 0.421 13 L N 1.319 122.609 121.223 0.112 0.000 2.317 13 L HA 0.497 4.838 4.340 0.000 0.000 0.281 13 L C -0.220 176.820 176.870 0.283 0.000 1.024 13 L CA -1.139 53.815 54.840 0.190 0.000 0.810 13 L CB 1.206 43.403 42.059 0.229 0.000 1.240 13 L HN 0.365 nan 8.230 nan 0.000 0.427 14 L N 3.620 125.013 121.223 0.284 0.000 2.272 14 L HA 0.307 4.647 4.340 0.000 0.000 0.284 14 L C -0.809 176.354 176.870 0.489 0.000 1.045 14 L CA -0.450 54.569 54.840 0.299 0.000 0.842 14 L CB 0.530 42.577 42.059 -0.019 0.000 1.224 14 L HN 0.470 nan 8.230 nan 0.000 0.430 15 Y N 3.817 124.313 120.300 0.326 0.000 2.404 15 Y HA 0.209 4.759 4.550 0.000 0.000 0.344 15 Y C 0.090 176.001 175.900 0.018 0.000 0.995 15 Y CA -0.405 57.732 58.100 0.061 0.000 1.201 15 Y CB 1.029 39.461 38.460 -0.047 0.000 1.151 15 Y HN 0.578 nan 8.280 nan 0.000 0.517 16 C N 7.065 125.942 119.300 -0.705 0.000 2.394 16 C HA 0.231 4.691 4.460 0.000 0.000 0.362 16 C C 1.755 176.176 174.990 -0.948 0.000 1.268 16 C CA 0.354 58.826 59.018 -0.910 0.000 1.828 16 C CB -1.180 26.059 27.740 -0.835 0.000 2.442 16 C HN 1.106 nan 8.230 nan 0.000 0.549 17 S N 5.123 120.436 115.700 -0.644 0.000 2.374 17 S HA -0.216 4.254 4.470 0.000 0.000 0.227 17 S C 1.778 176.175 174.600 -0.338 0.000 1.037 17 S CA 2.042 60.019 58.200 -0.373 0.000 1.024 17 S CB -0.572 62.464 63.200 -0.274 0.000 0.861 17 S HN 0.894 nan 8.310 nan 0.000 0.456 18 N N 2.632 121.108 118.700 -0.372 0.000 2.020 18 N HA -0.101 4.639 4.740 0.000 0.000 0.200 18 N C 1.579 176.990 175.510 -0.166 0.000 1.054 18 N CA 2.361 55.261 53.050 -0.251 0.000 0.874 18 N CB -1.204 37.129 38.487 -0.258 0.000 1.075 18 N HN 0.585 nan 8.380 nan 0.000 0.446 19 G N -2.934 105.797 108.800 -0.115 0.000 3.192 19 G HA2 0.365 4.325 3.960 0.000 0.000 0.239 19 G HA3 0.365 4.325 3.960 0.000 0.000 0.239 19 G C 0.551 175.239 174.900 -0.352 0.000 1.084 19 G CA 0.388 45.460 45.100 -0.047 0.000 0.784 19 G HN 0.725 nan 8.290 nan 0.000 0.540 20 G N 0.297 108.817 108.800 -0.466 0.000 2.225 20 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 20 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 20 G C -0.089 174.349 174.900 -0.770 0.000 1.060 20 G CA 0.230 44.910 45.100 -0.699 0.000 0.833 20 G HN 0.721 nan 8.290 nan 0.000 0.498 21 H N -1.354 117.353 119.070 -0.605 0.000 2.525 21 H HA 0.691 5.247 4.556 0.000 0.000 0.340 21 H C -0.043 175.023 175.328 -0.438 0.000 1.168 21 H CA -0.709 55.117 56.048 -0.370 0.000 1.247 21 H CB 0.797 30.470 29.762 -0.149 0.000 1.568 21 H HN 0.147 nan 8.280 nan 0.000 0.536 22 F N 1.278 121.347 119.950 0.199 0.000 2.410 22 F HA 0.169 4.697 4.527 0.000 0.000 0.349 22 F C 0.093 175.989 175.800 0.159 0.000 1.117 22 F CA -0.980 57.136 58.000 0.194 0.000 1.104 22 F CB 0.688 39.794 39.000 0.177 0.000 1.122 22 F HN 0.282 nan 8.300 nan 0.000 0.483 23 L N 4.862 126.270 121.223 0.309 0.000 2.601 23 L HA 0.094 4.434 4.340 0.000 0.000 0.277 23 L C 0.071 177.018 176.870 0.128 0.000 1.219 23 L CA 0.652 55.591 54.840 0.165 0.000 0.915 23 L CB 0.005 42.071 42.059 0.013 0.000 1.160 23 L HN 0.706 nan 8.230 nan 0.000 0.494 24 R N 5.580 126.135 120.500 0.092 0.000 2.561 24 R HA 0.580 4.920 4.340 0.000 0.000 0.297 24 R C -1.348 174.975 176.300 0.039 0.000 0.969 24 R CA -0.671 55.481 56.100 0.088 0.000 0.879 24 R CB 0.995 31.367 30.300 0.120 0.000 1.178 24 R HN 0.744 nan 8.270 nan 0.000 0.445 25 I N 6.652 127.244 120.570 0.037 0.000 2.371 25 I HA 0.221 4.391 4.170 0.000 0.000 0.282 25 I C -0.122 175.967 176.117 -0.046 0.000 1.031 25 I CA -0.603 60.694 61.300 -0.004 0.000 1.180 25 I CB 1.209 39.197 38.000 -0.021 0.000 1.336 25 I HN 0.446 nan 8.210 nan 0.000 0.467 26 L N 7.819 128.983 121.223 -0.100 0.000 2.453 26 L HA 0.245 4.585 4.340 0.000 0.000 0.261 26 L C -1.130 175.609 176.870 -0.219 0.000 1.179 26 L CA -1.384 53.304 54.840 -0.252 0.000 0.813 26 L CB 0.320 42.273 42.059 -0.176 0.000 1.110 26 L HN 0.323 nan 8.230 nan 0.000 0.466 27 P HA -0.176 nan 4.420 nan 0.000 0.218 27 P C 0.572 177.828 177.300 -0.074 0.000 1.148 27 P CA 1.138 64.141 63.100 -0.163 0.000 0.822 27 P CB -0.091 31.517 31.700 -0.153 0.000 0.784 28 D N -1.526 118.832 120.400 -0.071 0.000 2.352 28 D HA 0.063 4.704 4.640 0.000 0.000 0.232 28 D C 1.414 177.716 176.300 0.003 0.000 1.055 28 D CA 0.606 54.589 54.000 -0.027 0.000 0.891 28 D CB -0.991 39.794 40.800 -0.026 0.000 0.897 28 D HN 0.263 nan 8.370 nan 0.000 0.529 29 G N -0.758 108.047 108.800 0.008 0.000 2.176 29 G HA2 -0.265 3.695 3.960 0.000 0.000 0.253 29 G HA3 -0.265 3.695 3.960 0.000 0.000 0.253 29 G C 0.412 175.359 174.900 0.078 0.000 0.979 29 G CA 0.375 45.516 45.100 0.068 0.000 0.641 29 G HN 0.675 nan 8.290 nan 0.000 0.530 30 T N 0.365 114.936 114.554 0.029 0.000 2.897 30 T HA 0.546 4.896 4.350 0.000 0.000 0.294 30 T C 0.286 174.997 174.700 0.018 0.000 1.004 30 T CA 0.179 62.298 62.100 0.030 0.000 1.106 30 T CB 1.221 70.092 68.868 0.006 0.000 0.949 30 T HN 0.643 nan 8.240 nan 0.000 0.520 31 V N 6.068 125.999 119.914 0.029 0.000 2.555 31 V HA 0.651 4.771 4.120 0.000 0.000 0.302 31 V C -0.387 175.709 176.094 0.004 0.000 1.038 31 V CA -0.600 61.707 62.300 0.011 0.000 0.887 31 V CB 1.861 33.689 31.823 0.008 0.000 0.991 31 V HN 1.117 nan 8.190 nan 0.000 0.434 32 D N 2.491 122.893 120.400 0.003 0.000 2.992 32 D HA 0.504 5.144 4.640 0.000 0.000 0.349 32 D C -0.351 175.955 176.300 0.011 0.000 1.393 32 D CA -0.193 53.801 54.000 -0.011 0.000 0.887 32 D CB 1.379 42.168 40.800 -0.018 0.000 1.447 32 D HN 0.748 nan 8.370 nan 0.000 0.524 33 G N -1.630 107.152 108.800 -0.031 0.000 2.453 33 G HA2 0.566 4.526 3.960 0.000 0.000 0.323 33 G HA3 0.566 4.526 3.960 0.000 0.000 0.323 33 G C -1.251 173.741 174.900 0.154 0.000 1.198 33 G CA -0.539 44.582 45.100 0.036 0.000 0.959 33 G HN 0.527 nan 8.290 nan 0.000 0.482 34 T N -0.222 114.523 114.554 0.318 0.000 2.952 34 T HA 0.372 4.722 4.350 0.000 0.000 0.305 34 T C 0.880 175.828 174.700 0.413 0.000 1.064 34 T CA -0.666 61.638 62.100 0.340 0.000 1.008 34 T CB 1.433 70.443 68.868 0.236 0.000 1.078 34 T HN 0.436 nan 8.240 nan 0.000 0.459 35 R N 1.536 122.206 120.500 0.283 0.000 2.240 35 R HA 0.069 4.409 4.340 0.000 0.000 0.203 35 R C 0.049 176.546 176.300 0.328 0.000 1.011 35 R CA 0.052 56.297 56.100 0.243 0.000 1.007 35 R CB 0.025 30.343 30.300 0.031 0.000 0.911 35 R HN 0.552 nan 8.270 nan 0.000 0.468 36 D N 1.321 121.853 120.400 0.220 0.000 2.356 36 D HA -0.019 4.622 4.640 0.000 0.000 0.272 36 D C 1.302 177.624 176.300 0.037 0.000 1.337 36 D CA 0.206 54.278 54.000 0.121 0.000 0.970 36 D CB 0.776 41.624 40.800 0.080 0.000 1.092 36 D HN 0.121 nan 8.370 nan 0.000 0.516 37 R N 2.497 122.987 120.500 -0.015 0.000 2.193 37 R HA -0.125 4.215 4.340 0.000 0.000 0.229 37 R C 2.120 178.310 176.300 -0.182 0.000 1.110 37 R CA 1.787 57.758 56.100 -0.214 0.000 0.988 37 R CB -1.267 28.953 30.300 -0.134 0.000 0.871 37 R HN 0.604 nan 8.270 nan 0.000 0.458 38 S N -0.229 115.416 115.700 -0.091 0.000 2.528 38 S HA -0.028 4.442 4.470 0.000 0.000 0.219 38 S C 0.607 175.154 174.600 -0.087 0.000 0.985 38 S CA 0.041 58.191 58.200 -0.082 0.000 0.914 38 S CB -0.206 62.966 63.200 -0.047 0.000 0.776 38 S HN 0.606 nan 8.310 nan 0.000 0.526 39 D N 1.878 122.234 120.400 -0.073 0.000 2.586 39 D HA -0.056 4.584 4.640 0.000 0.000 0.234 39 D C 0.387 176.609 176.300 -0.129 0.000 1.132 39 D CA 0.404 54.371 54.000 -0.054 0.000 0.860 39 D CB 0.650 41.460 40.800 0.017 0.000 1.159 39 D HN 0.270 nan 8.370 nan 0.000 0.490 40 Q N 2.431 122.097 119.800 -0.223 0.000 2.403 40 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 40 Q C 0.272 175.924 176.000 -0.579 0.000 0.932 40 Q CA 0.528 56.099 55.803 -0.386 0.000 0.945 40 Q CB 0.055 28.540 28.738 -0.422 0.000 1.045 40 Q HN 0.591 nan 8.270 nan 0.000 0.511 41 H N -0.758 118.299 119.070 -0.022 0.000 2.581 41 H HA 0.198 4.754 4.556 0.000 0.000 0.275 41 H C 1.478 176.796 175.328 -0.015 0.000 1.126 41 H CA -0.065 55.971 56.048 -0.019 0.000 1.097 41 H CB 0.390 30.148 29.762 -0.007 0.000 1.626 41 H HN 0.181 nan 8.280 nan 0.000 0.565 42 I N -2.053 118.529 120.570 0.021 0.000 3.968 42 I HA 0.192 4.362 4.170 0.000 0.000 0.328 42 I C -0.404 175.710 176.117 -0.005 0.000 1.290 42 I CA -0.299 61.020 61.300 0.031 0.000 1.163 42 I CB 0.296 38.312 38.000 0.027 0.000 1.024 42 I HN -0.104 nan 8.210 nan 0.000 0.413 43 Q N 3.180 122.956 119.800 -0.039 0.000 2.307 43 Q HA 0.563 4.903 4.340 0.000 0.000 0.261 43 Q C -0.970 175.010 176.000 -0.034 0.000 1.051 43 Q CA 0.551 56.329 55.803 -0.041 0.000 0.911 43 Q CB 1.211 29.913 28.738 -0.060 0.000 1.227 43 Q HN 0.454 nan 8.270 nan 0.000 0.418 44 L N 2.138 123.347 121.223 -0.024 0.000 2.341 44 L HA 0.478 4.818 4.340 0.000 0.000 0.278 44 L C -0.271 176.587 176.870 -0.021 0.000 1.005 44 L CA -1.191 53.625 54.840 -0.041 0.000 0.818 44 L CB 1.732 43.753 42.059 -0.064 0.000 1.259 44 L HN 0.441 nan 8.230 nan 0.000 0.418 45 Q N 2.978 122.756 119.800 -0.036 0.000 2.368 45 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 45 Q C -1.359 174.648 176.000 0.013 0.000 0.980 45 Q CA -0.282 55.521 55.803 -0.001 0.000 0.887 45 Q CB 1.298 30.027 28.738 -0.016 0.000 1.221 45 Q HN 0.451 nan 8.270 nan 0.000 0.458 46 L N 2.437 123.696 121.223 0.061 0.000 2.379 46 L HA 0.726 5.067 4.340 0.000 0.000 0.269 46 L C -0.237 176.586 176.870 -0.079 0.000 1.084 46 L CA 0.088 54.935 54.840 0.012 0.000 0.802 46 L CB 1.802 43.915 42.059 0.089 0.000 1.175 46 L HN 0.861 nan 8.230 nan 0.000 0.448 47 S N 0.538 116.099 115.700 -0.231 0.000 2.537 47 S HA 0.891 5.361 4.470 0.000 0.000 0.270 47 S C -1.059 173.347 174.600 -0.325 0.000 1.142 47 S CA -0.755 57.306 58.200 -0.232 0.000 0.870 47 S CB 1.621 64.843 63.200 0.037 0.000 1.112 47 S HN 0.782 nan 8.310 nan 0.000 0.466 48 A N 1.336 123.986 122.820 -0.284 0.000 2.260 48 A HA 0.704 5.024 4.320 0.000 0.000 0.314 48 A C 0.780 178.384 177.584 0.034 0.000 1.257 48 A CA -0.499 51.452 52.037 -0.144 0.000 0.871 48 A CB 0.904 19.895 19.000 -0.016 0.000 1.166 48 A HN 0.970 nan 8.150 nan 0.000 0.522 49 E N 2.249 122.463 120.200 0.024 0.000 1.998 49 E HA 0.007 4.357 4.350 0.000 0.000 0.195 49 E C 0.560 177.193 176.600 0.055 0.000 0.994 49 E CA 1.867 58.307 56.400 0.067 0.000 0.835 49 E CB 0.010 29.694 29.700 -0.027 0.000 0.786 49 E HN 0.602 nan 8.360 nan 0.000 0.467 50 S N -0.751 114.971 115.700 0.038 0.000 2.704 50 S HA 0.468 4.938 4.470 0.000 0.000 0.305 50 S C -0.832 173.833 174.600 0.108 0.000 1.107 50 S CA -0.837 57.404 58.200 0.068 0.000 0.993 50 S CB 1.901 65.133 63.200 0.053 0.000 1.110 50 S HN 0.144 nan 8.310 nan 0.000 0.534 51 V N 1.974 121.982 119.914 0.157 0.000 2.557 51 V HA 0.358 4.478 4.120 0.000 0.000 0.301 51 V C 1.479 177.716 176.094 0.238 0.000 1.026 51 V CA 1.498 63.924 62.300 0.211 0.000 1.137 51 V CB -0.301 31.688 31.823 0.277 0.000 0.917 51 V HN 1.307 nan 8.190 nan 0.000 0.484 52 G N 3.886 112.759 108.800 0.121 0.000 2.199 52 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 52 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 52 G C 0.013 174.955 174.900 0.069 0.000 0.982 52 G CA 0.172 45.289 45.100 0.029 0.000 0.632 52 G HN 0.696 nan 8.290 nan 0.000 0.529 53 E N 0.263 120.500 120.200 0.062 0.000 2.133 53 E HA 0.558 4.908 4.350 0.000 0.000 0.274 53 E C 0.118 176.672 176.600 -0.077 0.000 0.930 53 E CA -0.363 56.030 56.400 -0.013 0.000 0.770 53 E CB 2.533 32.199 29.700 -0.057 0.000 1.104 53 E HN 0.796 nan 8.360 nan 0.000 0.403 54 V N 0.306 120.175 119.914 -0.076 0.000 3.102 54 V HA 0.570 4.690 4.120 0.000 0.000 0.312 54 V C -1.316 174.694 176.094 -0.139 0.000 1.135 54 V CA -0.895 61.330 62.300 -0.126 0.000 1.022 54 V CB 1.188 32.976 31.823 -0.059 0.000 1.056 54 V HN 0.511 nan 8.190 nan 0.000 0.436 55 Y N 1.502 121.820 120.300 0.030 0.000 2.420 55 Y HA 0.751 5.301 4.550 0.000 0.000 0.334 55 Y C 0.195 176.144 175.900 0.082 0.000 1.094 55 Y CA -0.956 57.223 58.100 0.131 0.000 1.126 55 Y CB 2.025 40.589 38.460 0.174 0.000 1.217 55 Y HN 0.559 nan 8.280 nan 0.000 0.462 56 I N 3.492 124.226 120.570 0.273 0.000 2.537 56 I HA 0.259 4.429 4.170 0.000 0.000 0.276 56 I C -0.656 175.456 176.117 -0.010 0.000 1.063 56 I CA -0.594 60.723 61.300 0.028 0.000 1.144 56 I CB 0.987 38.882 38.000 -0.174 0.000 1.252 56 I HN 0.429 nan 8.210 nan 0.000 0.480 57 K N 3.681 124.022 120.400 -0.099 0.000 2.130 57 K HA 0.394 4.714 4.320 0.000 0.000 0.268 57 K C 0.094 176.554 176.600 -0.234 0.000 0.983 57 K CA -0.360 55.719 56.287 -0.346 0.000 0.893 57 K CB 1.573 33.723 32.500 -0.584 0.000 1.066 57 K HN 0.442 nan 8.250 nan 0.000 0.450 58 S N 2.262 117.816 115.700 -0.245 0.000 2.455 58 S HA 0.002 4.472 4.470 0.000 0.000 0.278 58 S C 1.228 175.753 174.600 -0.124 0.000 1.216 58 S CA -0.140 57.981 58.200 -0.132 0.000 1.055 58 S CB 0.625 63.778 63.200 -0.078 0.000 0.939 58 S HN 0.772 nan 8.310 nan 0.000 0.494 59 T N 2.279 116.783 114.554 -0.083 0.000 2.867 59 T HA -0.086 4.264 4.350 0.000 0.000 0.268 59 T C 1.448 176.117 174.700 -0.052 0.000 1.057 59 T CA 1.275 63.333 62.100 -0.070 0.000 1.136 59 T CB -0.396 68.440 68.868 -0.054 0.000 0.874 59 T HN 0.652 nan 8.240 nan 0.000 0.466 60 E N 1.789 121.968 120.200 -0.034 0.000 2.047 60 E HA -0.087 4.263 4.350 0.000 0.000 0.191 60 E C 2.302 178.916 176.600 0.024 0.000 0.987 60 E CA 1.982 58.376 56.400 -0.009 0.000 0.799 60 E CB -0.405 29.289 29.700 -0.010 0.000 0.752 60 E HN 0.764 nan 8.360 nan 0.000 0.449 61 T N -4.695 109.875 114.554 0.027 0.000 2.971 61 T HA 0.335 4.685 4.350 0.000 0.000 0.252 61 T C 1.507 176.185 174.700 -0.035 0.000 1.022 61 T CA 0.603 62.711 62.100 0.012 0.000 0.980 61 T CB 0.564 69.446 68.868 0.024 0.000 1.044 61 T HN 0.334 nan 8.240 nan 0.000 0.501 62 G N 1.229 109.971 108.800 -0.095 0.000 2.179 62 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 62 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 62 G C -0.086 174.677 174.900 -0.228 0.000 0.977 62 G CA 0.181 45.187 45.100 -0.157 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.574 119.133 119.800 -0.155 0.000 2.340 63 Q HA 0.541 4.881 4.340 0.000 0.000 0.249 63 Q C -0.533 175.332 176.000 -0.226 0.000 0.957 63 Q CA -0.179 55.573 55.803 -0.085 0.000 0.882 63 Q CB 0.589 29.317 28.738 -0.016 0.000 1.235 63 Q HN 0.425 nan 8.270 nan 0.000 0.439 64 Y N 0.811 121.103 120.300 -0.013 0.000 2.361 64 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 64 Y C -0.080 175.798 175.900 -0.038 0.000 1.101 64 Y CA -0.924 57.176 58.100 -0.000 0.000 1.137 64 Y CB 0.841 39.326 38.460 0.042 0.000 1.207 64 Y HN 0.503 nan 8.280 nan 0.000 0.463 65 L N 3.100 124.390 121.223 0.112 0.000 2.490 65 L HA 0.488 4.829 4.340 0.000 0.000 0.274 65 L C -0.140 176.808 176.870 0.129 0.000 1.201 65 L CA 0.492 55.342 54.840 0.017 0.000 0.869 65 L CB -0.187 41.798 42.059 -0.123 0.000 1.123 65 L HN 0.771 nan 8.230 nan 0.000 0.484 66 A N 6.115 128.884 122.820 -0.084 0.000 2.594 66 A HA 0.742 5.062 4.320 0.000 0.000 0.291 66 A C -1.236 176.338 177.584 -0.017 0.000 1.105 66 A CA -0.676 51.273 52.037 -0.145 0.000 0.694 66 A CB 1.437 20.031 19.000 -0.677 0.000 1.291 66 A HN 0.719 nan 8.150 nan 0.000 0.410 67 M N 2.404 122.114 119.600 0.183 0.000 2.204 67 M HA 0.390 4.870 4.480 0.000 0.000 0.293 67 M C -1.293 175.260 176.300 0.421 0.000 0.994 67 M CA -0.585 54.922 55.300 0.344 0.000 0.925 67 M CB 1.314 34.159 32.600 0.408 0.000 1.577 67 M HN 0.969 nan 8.290 nan 0.000 0.439 68 D N 2.365 123.037 120.400 0.454 0.000 2.398 68 D HA 0.141 4.781 4.640 0.000 0.000 0.247 68 D C 1.117 177.587 176.300 0.282 0.000 1.227 68 D CA 0.082 54.292 54.000 0.349 0.000 0.980 68 D CB 0.486 41.386 40.800 0.167 0.000 1.106 68 D HN 0.706 nan 8.370 nan 0.000 0.493 69 T N -3.403 111.302 114.554 0.253 0.000 2.946 69 T HA -0.174 4.176 4.350 0.000 0.000 0.271 69 T C 0.820 175.611 174.700 0.152 0.000 1.104 69 T CA 1.083 63.312 62.100 0.214 0.000 1.114 69 T CB -0.292 68.704 68.868 0.214 0.000 0.867 69 T HN 0.412 nan 8.240 nan 0.000 0.513 70 D N 1.004 121.433 120.400 0.049 0.000 2.339 70 D HA 0.233 4.873 4.640 0.000 0.000 0.217 70 D C 1.555 177.613 176.300 -0.403 0.000 1.050 70 D CA 0.709 54.665 54.000 -0.072 0.000 0.856 70 D CB 0.178 40.942 40.800 -0.061 0.000 0.922 70 D HN 0.640 nan 8.370 nan 0.000 0.518 71 G N 1.046 109.589 108.800 -0.428 0.000 2.136 71 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 71 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 71 G C 0.126 174.852 174.900 -0.291 0.000 0.989 71 G CA -0.311 44.344 45.100 -0.741 0.000 0.682 71 G HN 0.192 nan 8.290 nan 0.000 0.522 72 L N 0.824 121.993 121.223 -0.091 0.000 2.312 72 L HA 0.579 4.919 4.340 0.000 0.000 0.281 72 L C 0.966 177.938 176.870 0.170 0.000 1.070 72 L CA -0.678 54.166 54.840 0.006 0.000 0.805 72 L CB 1.461 43.519 42.059 -0.002 0.000 1.174 72 L HN -0.046 nan 8.230 nan 0.000 0.434 73 V N 4.754 124.757 119.914 0.148 0.000 2.607 73 V HA 0.386 4.506 4.120 0.000 0.000 0.289 73 V C -0.324 175.923 176.094 0.255 0.000 1.053 73 V CA -0.295 62.115 62.300 0.183 0.000 0.996 73 V CB 1.059 32.931 31.823 0.082 0.000 0.995 73 V HN 0.781 nan 8.190 nan 0.000 0.476 74 Y N 1.373 121.718 120.300 0.075 0.000 2.689 74 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 74 Y C -0.053 175.891 175.900 0.072 0.000 1.208 74 Y CA -1.370 56.763 58.100 0.055 0.000 1.055 74 Y CB 1.359 39.848 38.460 0.049 0.000 1.304 74 Y HN 0.666 nan 8.280 nan 0.000 0.455 75 G N 1.215 110.088 108.800 0.122 0.000 2.329 75 G HA2 0.437 4.397 3.960 0.000 0.000 0.309 75 G HA3 0.437 4.397 3.960 0.000 0.000 0.309 75 G C -0.956 174.026 174.900 0.138 0.000 1.110 75 G CA -0.400 44.721 45.100 0.036 0.000 0.923 75 G HN 0.725 nan 8.290 nan 0.000 0.430 76 S N 1.607 117.325 115.700 0.030 0.000 2.554 76 S HA 0.209 4.679 4.470 0.000 0.000 0.278 76 S C 1.227 175.943 174.600 0.193 0.000 1.242 76 S CA -0.651 57.653 58.200 0.172 0.000 1.051 76 S CB 1.330 64.587 63.200 0.094 0.000 0.986 76 S HN 0.534 nan 8.310 nan 0.000 0.502 77 Q N 1.735 121.643 119.800 0.180 0.000 2.297 77 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 77 Q C 0.957 177.059 176.000 0.170 0.000 0.962 77 Q CA 0.914 56.805 55.803 0.147 0.000 0.879 77 Q CB -0.309 28.491 28.738 0.104 0.000 0.947 77 Q HN 0.887 nan 8.270 nan 0.000 0.462 78 T N -1.751 112.888 114.554 0.143 0.000 2.906 78 T HA 0.573 4.923 4.350 0.000 0.000 0.295 78 T C -2.928 171.697 174.700 -0.124 0.000 1.075 78 T CA -2.312 59.809 62.100 0.035 0.000 1.005 78 T CB 2.827 71.695 68.868 -0.000 0.000 1.136 78 T HN -0.227 nan 8.240 nan 0.000 0.498 79 P HA 0.421 nan 4.420 nan 0.000 0.293 79 P C -1.225 175.930 177.300 -0.242 0.000 1.313 79 P CA -0.298 62.376 63.100 -0.710 0.000 0.787 79 P CB 0.543 31.428 31.700 -1.357 0.000 0.910 80 N N 0.640 119.310 118.700 -0.049 0.000 3.316 80 N HA 0.116 4.857 4.740 0.000 0.000 0.300 80 N C 0.864 176.380 175.510 0.011 0.000 1.567 80 N CA -0.919 52.131 53.050 -0.001 0.000 0.821 80 N CB 0.210 38.694 38.487 -0.004 0.000 1.748 80 N HN 0.242 nan 8.380 nan 0.000 0.603 81 E N -0.725 119.458 120.200 -0.028 0.000 2.219 81 E HA -0.238 4.112 4.350 0.000 0.000 0.198 81 E C 0.441 176.959 176.600 -0.138 0.000 0.998 81 E CA 1.431 57.778 56.400 -0.089 0.000 0.818 81 E CB -0.339 29.308 29.700 -0.088 0.000 0.741 81 E HN 0.659 nan 8.360 nan 0.000 0.477 82 E N -0.139 120.018 120.200 -0.071 0.000 2.427 82 E HA -0.043 4.307 4.350 0.000 0.000 0.196 82 E C 1.411 177.908 176.600 -0.172 0.000 1.028 82 E CA 0.660 57.020 56.400 -0.065 0.000 0.864 82 E CB 0.096 29.855 29.700 0.099 0.000 0.813 82 E HN 0.418 nan 8.360 nan 0.000 0.514 83 C N 0.594 119.814 119.300 -0.133 0.000 2.673 83 C HA 0.209 4.670 4.460 0.000 0.000 0.264 83 C C 1.123 175.957 174.990 -0.259 0.000 1.304 83 C CA -0.469 58.523 59.018 -0.043 0.000 1.727 83 C CB -0.660 27.191 27.740 0.184 0.000 1.932 83 C HN 0.205 nan 8.230 nan 0.000 0.563 84 L N 1.041 121.951 121.223 -0.521 0.000 2.326 84 L HA 0.437 4.777 4.340 0.000 0.000 0.278 84 L C -0.677 175.738 176.870 -0.758 0.000 1.092 84 L CA 0.247 54.737 54.840 -0.584 0.000 0.810 84 L CB 0.480 42.251 42.059 -0.481 0.000 1.153 84 L HN 0.130 nan 8.230 nan 0.000 0.439 85 F N 2.595 122.478 119.950 -0.112 0.000 2.565 85 F HA 0.450 4.977 4.527 0.000 0.000 0.313 85 F C -0.217 175.595 175.800 0.020 0.000 1.091 85 F CA -0.705 57.300 58.000 0.009 0.000 0.915 85 F CB 1.657 40.735 39.000 0.129 0.000 1.208 85 F HN 0.146 nan 8.300 nan 0.000 0.453 86 L N 2.502 123.841 121.223 0.194 0.000 2.282 86 L HA 0.279 4.620 4.340 0.000 0.000 0.287 86 L C 0.172 177.077 176.870 0.059 0.000 1.075 86 L CA -0.193 54.706 54.840 0.098 0.000 0.839 86 L CB 0.547 42.639 42.059 0.056 0.000 1.219 86 L HN 0.650 nan 8.230 nan 0.000 0.434 87 E N 5.220 125.428 120.200 0.012 0.000 2.180 87 E HA 0.218 4.568 4.350 0.000 0.000 0.283 87 E C -0.677 175.814 176.600 -0.181 0.000 1.061 87 E CA -0.507 55.764 56.400 -0.215 0.000 0.861 87 E CB 0.541 30.225 29.700 -0.026 0.000 1.056 87 E HN 0.427 nan 8.360 nan 0.000 0.407 88 R N 3.227 123.604 120.500 -0.205 0.000 2.837 88 R HA 0.378 4.718 4.340 0.000 0.000 0.271 88 R C -0.754 175.514 176.300 -0.054 0.000 0.993 88 R CA -1.148 54.896 56.100 -0.093 0.000 0.931 88 R CB 1.029 31.342 30.300 0.021 0.000 1.206 88 R HN 0.518 nan 8.270 nan 0.000 0.474 89 L N 1.221 122.433 121.223 -0.018 0.000 2.417 89 L HA 0.306 4.646 4.340 0.000 0.000 0.268 89 L C -0.275 176.652 176.870 0.095 0.000 1.158 89 L CA 0.311 55.165 54.840 0.024 0.000 0.819 89 L CB 0.631 42.694 42.059 0.008 0.000 1.112 89 L HN 0.593 nan 8.230 nan 0.000 0.458 90 E N 2.567 122.854 120.200 0.145 0.000 2.292 90 E HA 0.322 4.672 4.350 0.000 0.000 0.272 90 E C -0.763 175.977 176.600 0.234 0.000 0.881 90 E CA -0.267 56.249 56.400 0.193 0.000 0.754 90 E CB 1.107 30.930 29.700 0.205 0.000 1.201 90 E HN 0.605 nan 8.360 nan 0.000 0.425 91 E N 2.917 123.225 120.200 0.180 0.000 2.586 91 E HA -0.328 4.022 4.350 0.000 0.000 0.259 91 E C -0.635 176.057 176.600 0.153 0.000 1.107 91 E CA 0.771 57.277 56.400 0.177 0.000 0.754 91 E CB -1.658 28.197 29.700 0.259 0.000 1.335 91 E HN 0.837 nan 8.360 nan 0.000 0.411 92 N N -2.002 116.767 118.700 0.114 0.000 2.714 92 N HA -0.285 4.455 4.740 0.000 0.000 0.250 92 N C 0.339 175.916 175.510 0.112 0.000 1.117 92 N CA 1.594 54.693 53.050 0.082 0.000 0.719 92 N CB -0.769 37.750 38.487 0.053 0.000 1.081 92 N HN 0.653 nan 8.380 nan 0.000 0.557 93 H N -2.664 116.381 119.070 -0.041 0.000 2.129 93 H HA 0.240 4.796 4.556 0.000 0.000 0.165 93 H C -0.352 174.841 175.328 -0.226 0.000 0.928 93 H CA 0.223 56.154 56.048 -0.195 0.000 0.904 93 H CB 0.274 29.813 29.762 -0.372 0.000 0.940 93 H HN 0.157 nan 8.280 nan 0.000 0.394 94 Y N 0.970 121.219 120.300 -0.085 0.000 2.408 94 Y HA 0.396 4.946 4.550 0.000 0.000 0.324 94 Y C 0.158 176.036 175.900 -0.037 0.000 1.302 94 Y CA -0.664 57.368 58.100 -0.113 0.000 1.384 94 Y CB 0.492 38.944 38.460 -0.014 0.000 1.367 94 Y HN 0.175 nan 8.280 nan 0.000 0.525 95 N N -0.134 118.703 118.700 0.228 0.000 2.399 95 N HA 0.446 5.186 4.740 0.000 0.000 0.295 95 N C -0.981 174.587 175.510 0.097 0.000 1.048 95 N CA -0.627 52.476 53.050 0.088 0.000 0.886 95 N CB 1.492 40.057 38.487 0.131 0.000 1.185 95 N HN 0.627 nan 8.380 nan 0.000 0.487 96 T N -1.503 112.978 114.554 -0.122 0.000 2.907 96 T HA 0.595 4.945 4.350 0.000 0.000 0.292 96 T C -1.198 173.315 174.700 -0.312 0.000 1.043 96 T CA -0.634 61.485 62.100 0.031 0.000 1.003 96 T CB 0.879 69.868 68.868 0.202 0.000 1.084 96 T HN 0.276 nan 8.240 nan 0.000 0.483 97 Y N 0.833 121.285 120.300 0.254 0.000 2.363 97 Y HA 0.561 5.112 4.550 0.000 0.000 0.325 97 Y C -0.156 175.892 175.900 0.247 0.000 0.984 97 Y CA -1.100 57.089 58.100 0.149 0.000 1.248 97 Y CB 1.135 39.499 38.460 -0.160 0.000 1.116 97 Y HN 0.576 nan 8.280 nan 0.000 0.470 98 I N 2.169 122.893 120.570 0.256 0.000 2.359 98 I HA 0.209 4.379 4.170 0.000 0.000 0.294 98 I C 0.429 176.675 176.117 0.216 0.000 0.987 98 I CA -0.754 60.577 61.300 0.051 0.000 1.225 98 I CB 1.599 39.455 38.000 -0.239 0.000 1.366 98 I HN 0.508 nan 8.210 nan 0.000 0.466 99 S N 5.923 121.748 115.700 0.209 0.000 2.546 99 S HA -0.043 4.427 4.470 0.000 0.000 0.290 99 S C 1.240 175.756 174.600 -0.139 0.000 1.262 99 S CA 0.008 58.209 58.200 0.002 0.000 1.083 99 S CB 0.349 63.672 63.200 0.205 0.000 0.859 99 S HN 0.762 nan 8.310 nan 0.000 0.495 100 K N 4.595 124.825 120.400 -0.283 0.000 2.026 100 K HA -0.138 4.182 4.320 0.000 0.000 0.208 100 K C 2.105 178.556 176.600 -0.249 0.000 1.048 100 K CA 1.546 57.699 56.287 -0.223 0.000 0.929 100 K CB -0.262 32.093 32.500 -0.242 0.000 0.713 100 K HN 0.729 nan 8.250 nan 0.000 0.439 101 K N -0.201 119.996 120.400 -0.338 0.000 2.044 101 K HA -0.165 4.155 4.320 0.000 0.000 0.210 101 K C 0.909 177.137 176.600 -0.619 0.000 1.049 101 K CA 1.550 57.544 56.287 -0.489 0.000 0.927 101 K CB -0.021 32.111 32.500 -0.614 0.000 0.713 101 K HN 0.377 nan 8.250 nan 0.000 0.443 102 H N -0.930 118.016 119.070 -0.206 0.000 2.503 102 H HA 0.240 4.796 4.556 0.000 0.000 0.296 102 H C 1.105 176.222 175.328 -0.351 0.000 1.097 102 H CA 0.368 56.197 56.048 -0.365 0.000 1.055 102 H CB 0.635 30.066 29.762 -0.552 0.000 1.580 102 H HN 0.273 nan 8.280 nan 0.000 0.546 103 A N 1.710 124.419 122.820 -0.185 0.000 1.948 103 A HA -0.231 4.089 4.320 0.000 0.000 0.220 103 A C 2.364 179.855 177.584 -0.155 0.000 1.177 103 A CA 1.827 53.771 52.037 -0.155 0.000 0.636 103 A CB -0.099 18.832 19.000 -0.116 0.000 0.815 103 A HN 0.488 nan 8.150 nan 0.000 0.449 104 E N 0.823 120.926 120.200 -0.162 0.000 2.268 104 E HA -0.201 4.149 4.350 0.000 0.000 0.195 104 E C 1.265 177.769 176.600 -0.159 0.000 0.995 104 E CA 1.540 57.862 56.400 -0.130 0.000 0.836 104 E CB -0.392 29.237 29.700 -0.118 0.000 0.763 104 E HN 0.714 nan 8.360 nan 0.000 0.491 105 K N 0.257 120.476 120.400 -0.301 0.000 2.393 105 K HA 0.075 4.395 4.320 0.000 0.000 0.193 105 K C -0.092 176.384 176.600 -0.206 0.000 1.026 105 K CA 0.185 56.241 56.287 -0.384 0.000 1.064 105 K CB 0.040 31.933 32.500 -1.013 0.000 0.833 105 K HN -0.065 nan 8.250 nan 0.000 0.521 106 N N 0.414 119.003 118.700 -0.184 0.000 2.738 106 N HA -0.143 4.597 4.740 0.000 0.000 0.249 106 N C -1.660 173.796 175.510 -0.090 0.000 1.047 106 N CA 0.718 53.652 53.050 -0.194 0.000 0.707 106 N CB -1.216 37.293 38.487 0.037 0.000 0.937 106 N HN 0.262 nan 8.380 nan 0.000 0.545 107 W N 0.680 121.843 121.300 -0.229 0.000 2.332 107 W HA 0.475 5.135 4.660 0.000 0.000 0.306 107 W C 0.496 176.930 176.519 -0.142 0.000 1.149 107 W CA -0.554 56.743 57.345 -0.080 0.000 1.271 107 W CB -0.370 29.098 29.460 0.014 0.000 1.243 107 W HN -0.021 nan 8.180 nan 0.000 0.459 108 F N 1.212 121.316 119.950 0.257 0.000 2.497 108 F HA 0.496 5.023 4.527 0.000 0.000 0.331 108 F C 0.407 176.313 175.800 0.178 0.000 1.060 108 F CA -1.355 56.760 58.000 0.192 0.000 0.989 108 F CB 0.516 39.566 39.000 0.084 0.000 1.245 108 F HN -0.276 nan 8.300 nan 0.000 0.486 109 V N 1.341 121.486 119.914 0.384 0.000 2.530 109 V HA 0.665 4.785 4.120 0.000 0.000 0.282 109 V C 0.342 176.640 176.094 0.340 0.000 1.048 109 V CA -0.051 62.365 62.300 0.194 0.000 0.997 109 V CB 0.612 32.358 31.823 -0.129 0.000 0.987 109 V HN 0.892 nan 8.190 nan 0.000 0.477 110 G N 4.263 113.216 108.800 0.256 0.000 2.704 110 G HA2 0.694 4.654 3.960 0.000 0.000 0.293 110 G HA3 0.694 4.654 3.960 0.000 0.000 0.293 110 G C -1.806 173.157 174.900 0.105 0.000 1.421 110 G CA -0.703 44.526 45.100 0.215 0.000 0.870 110 G HN 0.571 nan 8.290 nan 0.000 0.492 111 L N 0.921 122.126 121.223 -0.030 0.000 2.385 111 L HA 0.483 4.823 4.340 0.000 0.000 0.273 111 L C 0.205 176.973 176.870 -0.170 0.000 0.990 111 L CA -0.897 53.881 54.840 -0.104 0.000 0.821 111 L CB 2.409 44.398 42.059 -0.116 0.000 1.279 111 L HN 0.409 nan 8.230 nan 0.000 0.412 112 K N 1.659 121.961 120.400 -0.164 0.000 2.138 112 K HA 0.218 4.538 4.320 0.000 0.000 0.251 112 K C 0.602 177.114 176.600 -0.147 0.000 1.015 112 K CA -0.521 55.682 56.287 -0.139 0.000 0.917 112 K CB 1.075 33.511 32.500 -0.106 0.000 1.021 112 K HN 0.381 nan 8.250 nan 0.000 0.485 113 K N 1.089 121.445 120.400 -0.072 0.000 2.218 113 K HA -0.183 4.137 4.320 0.000 0.000 0.205 113 K C 1.260 177.901 176.600 0.069 0.000 1.046 113 K CA 1.632 57.926 56.287 0.012 0.000 0.933 113 K CB -0.136 32.361 32.500 -0.006 0.000 0.728 113 K HN 0.518 nan 8.250 nan 0.000 0.454 114 N N -0.478 118.195 118.700 -0.046 0.000 2.398 114 N HA 0.004 4.744 4.740 0.000 0.000 0.188 114 N C 0.897 176.292 175.510 -0.191 0.000 1.122 114 N CA 0.902 53.925 53.050 -0.044 0.000 0.866 114 N CB 0.499 38.964 38.487 -0.037 0.000 0.970 114 N HN 0.194 nan 8.380 nan 0.000 0.462 115 G N -0.393 108.058 108.800 -0.582 0.000 2.179 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 115 G C -0.017 174.666 174.900 -0.361 0.000 0.977 115 G CA 0.544 45.107 45.100 -0.895 0.000 0.641 115 G HN 0.911 nan 8.290 nan 0.000 0.533 116 S N -0.884 114.683 115.700 -0.222 0.000 2.578 116 S HA 0.647 5.117 4.470 0.000 0.000 0.283 116 S C 0.638 175.177 174.600 -0.102 0.000 1.195 116 S CA -0.253 57.873 58.200 -0.123 0.000 1.050 116 S CB 1.982 65.135 63.200 -0.080 0.000 1.012 116 S HN 0.791 nan 8.310 nan 0.000 0.511 117 C N 3.172 122.436 119.300 -0.060 0.000 2.679 117 C HA 0.276 4.736 4.460 0.000 0.000 0.417 117 C C 1.119 176.089 174.990 -0.034 0.000 1.302 117 C CA -0.200 58.800 59.018 -0.031 0.000 1.973 117 C CB -0.494 27.242 27.740 -0.006 0.000 2.715 117 C HN 0.836 nan 8.230 nan 0.000 0.628 118 K N 2.035 122.423 120.400 -0.020 0.000 2.098 118 K HA 0.388 4.708 4.320 0.000 0.000 0.257 118 K C -0.073 176.500 176.600 -0.044 0.000 0.999 118 K CA -0.346 55.923 56.287 -0.030 0.000 0.924 118 K CB 0.751 33.242 32.500 -0.015 0.000 1.028 118 K HN 0.616 nan 8.250 nan 0.000 0.466 119 R N 0.136 120.584 120.500 -0.087 0.000 2.349 119 R HA 0.098 4.439 4.340 0.000 0.000 0.299 119 R C 1.435 177.582 176.300 -0.255 0.000 1.027 119 R CA -0.226 55.770 56.100 -0.173 0.000 0.958 119 R CB 0.895 31.077 30.300 -0.198 0.000 1.047 119 R HN 0.907 nan 8.270 nan 0.000 0.468 120 G N 3.789 112.326 108.800 -0.438 0.000 2.574 120 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 120 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 120 G C -0.953 173.506 174.900 -0.734 0.000 1.173 120 G CA 0.680 45.409 45.100 -0.619 0.000 0.772 120 G HN 0.493 nan 8.290 nan 0.000 0.585 121 P HA -0.026 nan 4.420 nan 0.000 0.222 121 P C 1.549 178.819 177.300 -0.049 0.000 1.147 121 P CA 0.743 63.661 63.100 -0.304 0.000 0.790 121 P CB 0.126 31.693 31.700 -0.221 0.000 0.780 122 R N -0.539 119.912 120.500 -0.081 0.000 2.317 122 R HA 0.141 4.481 4.340 0.000 0.000 0.208 122 R C 0.890 177.255 176.300 0.109 0.000 0.914 122 R CA 0.433 56.539 56.100 0.010 0.000 1.060 122 R CB -0.906 29.379 30.300 -0.026 0.000 1.015 122 R HN 0.298 nan 8.270 nan 0.000 0.498 123 T N -0.708 113.937 114.554 0.151 0.000 2.928 123 T HA 0.545 4.895 4.350 0.000 0.000 0.284 123 T C -0.244 174.690 174.700 0.389 0.000 1.008 123 T CA -0.660 61.578 62.100 0.230 0.000 1.057 123 T CB 1.551 70.585 68.868 0.277 0.000 1.018 123 T HN 0.525 nan 8.240 nan 0.000 0.493 124 H N -1.413 117.692 119.070 0.059 0.000 3.060 124 H HA 0.441 4.997 4.556 0.000 0.000 0.330 124 H C -1.763 173.488 175.328 -0.129 0.000 1.305 124 H CA -1.285 54.818 56.048 0.092 0.000 1.209 124 H CB -0.038 29.808 29.762 0.139 0.000 1.913 124 H HN 0.538 nan 8.280 nan 0.000 0.534 125 Y N 1.345 121.622 120.300 -0.039 0.000 2.805 125 Y HA 0.251 4.801 4.550 0.000 0.000 0.337 125 Y C 1.903 177.651 175.900 -0.254 0.000 1.252 125 Y CA 2.466 60.459 58.100 -0.179 0.000 1.515 125 Y CB 0.561 39.064 38.460 0.071 0.000 1.305 125 Y HN 1.170 nan 8.280 nan 0.000 0.600 126 G N 1.554 110.301 108.800 -0.088 0.000 2.194 126 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 126 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 126 G C 0.038 174.783 174.900 -0.260 0.000 0.987 126 G CA -0.236 44.787 45.100 -0.128 0.000 0.635 126 G HN 0.552 nan 8.290 nan 0.000 0.520 127 Q N -0.010 119.537 119.800 -0.422 0.000 2.259 127 Q HA 0.503 4.843 4.340 0.000 0.000 0.246 127 Q C 0.926 176.727 176.000 -0.332 0.000 0.920 127 Q CA -0.740 54.828 55.803 -0.390 0.000 0.895 127 Q CB 0.942 29.405 28.738 -0.459 0.000 1.220 127 Q HN 0.025 nan 8.270 nan 0.000 0.439 128 K N 0.965 121.197 120.400 -0.280 0.000 2.228 128 K HA -0.010 4.310 4.320 0.000 0.000 0.202 128 K C 1.609 177.984 176.600 -0.375 0.000 1.051 128 K CA 0.833 56.930 56.287 -0.316 0.000 0.960 128 K CB -0.277 32.078 32.500 -0.243 0.000 0.743 128 K HN 0.651 nan 8.250 nan 0.000 0.458 129 A N 1.873 124.504 122.820 -0.317 0.000 2.019 129 A HA -0.103 4.217 4.320 0.000 0.000 0.219 129 A C 2.021 179.386 177.584 -0.365 0.000 1.164 129 A CA 1.250 53.097 52.037 -0.316 0.000 0.644 129 A CB -0.713 18.166 19.000 -0.201 0.000 0.805 129 A HN 0.448 nan 8.150 nan 0.000 0.449 130 I N -3.113 117.249 120.570 -0.346 0.000 3.793 130 I HA 0.275 4.445 4.170 0.000 0.000 0.315 130 I C -0.201 175.797 176.117 -0.199 0.000 1.275 130 I CA -0.152 61.016 61.300 -0.221 0.000 1.214 130 I CB -0.104 37.616 38.000 -0.467 0.000 1.018 130 I HN -0.007 nan 8.210 nan 0.000 0.439 131 L N 2.135 123.079 121.223 -0.465 0.000 2.281 131 L HA 0.429 4.769 4.340 0.000 0.000 0.285 131 L C -0.908 175.651 176.870 -0.519 0.000 1.074 131 L CA -0.092 54.460 54.840 -0.480 0.000 0.817 131 L CB 0.364 41.869 42.059 -0.923 0.000 1.168 131 L HN 0.026 nan 8.230 nan 0.000 0.434 132 F N 3.566 123.546 119.950 0.049 0.000 2.561 132 F HA 0.587 5.114 4.527 0.000 0.000 0.321 132 F C -0.361 175.605 175.800 0.278 0.000 1.065 132 F CA -0.828 57.267 58.000 0.158 0.000 0.934 132 F CB 1.921 41.054 39.000 0.222 0.000 1.215 132 F HN 0.140 nan 8.300 nan 0.000 0.471 133 L N 4.445 125.947 121.223 0.465 0.000 2.372 133 L HA 0.527 4.867 4.340 0.000 0.000 0.273 133 L C -2.563 174.497 176.870 0.317 0.000 0.989 133 L CA -2.630 52.408 54.840 0.331 0.000 0.841 133 L CB 1.696 43.961 42.059 0.343 0.000 1.225 133 L HN 0.196 nan 8.230 nan 0.000 0.414 134 P HA 0.305 nan 4.420 nan 0.000 0.281 134 P C -0.972 176.422 177.300 0.156 0.000 1.286 134 P CA -0.074 63.150 63.100 0.206 0.000 0.772 134 P CB 0.541 32.343 31.700 0.170 0.000 0.862 135 L N 5.789 127.121 121.223 0.181 0.000 2.334 135 L HA 0.582 4.922 4.340 0.000 0.000 0.272 135 L C -2.231 174.693 176.870 0.090 0.000 1.020 135 L CA -2.906 52.011 54.840 0.130 0.000 0.812 135 L CB 1.672 43.831 42.059 0.167 0.000 1.264 135 L HN 0.094 nan 8.230 nan 0.000 0.439 136 P HA 0.101 nan 4.420 nan 0.000 0.275 136 P C -0.337 176.969 177.300 0.010 0.000 1.228 136 P CA -0.340 62.777 63.100 0.028 0.000 0.786 136 P CB 0.967 32.675 31.700 0.014 0.000 0.927 137 V N 0.000 119.911 119.914 -0.005 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556