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 2ntd_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLCLPV 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 0.000 175.826 175.800 0.044 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.296 122.002 118.700 0.009 0.000 2.411 2 N HA 0.460 5.200 4.740 -0.000 0.000 0.259 2 N C -0.628 174.810 175.510 -0.119 0.000 1.103 2 N CA 0.231 53.265 53.050 -0.027 0.000 0.954 2 N CB 1.412 39.912 38.487 0.022 0.000 1.085 2 N HN 0.304 nan 8.380 nan 0.000 0.485 3 L N 3.575 124.696 121.223 -0.170 0.000 2.342 3 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 3 L C -1.977 174.842 176.870 -0.085 0.000 1.008 3 L CA -1.892 52.837 54.840 -0.185 0.000 0.818 3 L CB 1.933 43.810 42.059 -0.304 0.000 1.296 3 L HN 0.251 nan 8.230 nan 0.000 0.427 4 P HA 0.290 nan 4.420 nan 0.000 0.281 4 P C -2.602 174.657 177.300 -0.068 0.000 1.249 4 P CA -1.286 61.791 63.100 -0.040 0.000 0.810 4 P CB 0.050 31.737 31.700 -0.021 0.000 1.008 5 P HA 0.052 nan 4.420 nan 0.000 0.271 5 P C 0.460 177.668 177.300 -0.153 0.000 1.233 5 P CA 0.118 63.171 63.100 -0.078 0.000 0.789 5 P CB 0.076 31.743 31.700 -0.055 0.000 0.951 6 G N 1.161 109.869 108.800 -0.152 0.000 2.265 6 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.240 6 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.240 6 G C 0.380 175.094 174.900 -0.309 0.000 1.270 6 G CA 0.042 44.983 45.100 -0.264 0.000 0.901 6 G HN 0.624 nan 8.290 nan 0.000 0.507 7 N N 0.904 119.265 118.700 -0.565 0.000 2.453 7 N HA 0.094 4.834 4.740 -0.000 0.000 0.267 7 N C -0.156 175.205 175.510 -0.248 0.000 1.482 7 N CA -0.449 52.409 53.050 -0.320 0.000 0.841 7 N CB 0.335 38.692 38.487 -0.218 0.000 1.408 7 N HN 0.488 nan 8.380 nan 0.000 0.490 8 Y N -0.164 120.160 120.300 0.040 0.000 2.457 8 Y HA 0.343 4.892 4.550 -0.001 0.000 0.263 8 Y C 1.889 177.806 175.900 0.028 0.000 1.164 8 Y CA -0.250 57.873 58.100 0.040 0.000 1.274 8 Y CB 0.376 38.864 38.460 0.047 0.000 1.097 8 Y HN -0.113 nan 8.280 nan 0.000 0.523 9 K N 1.821 122.294 120.400 0.122 0.000 1.991 9 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 9 K C 0.664 177.301 176.600 0.062 0.000 1.049 9 K CA 1.356 57.691 56.287 0.080 0.000 0.932 9 K CB -0.377 32.148 32.500 0.040 0.000 0.717 9 K HN 0.440 nan 8.250 nan 0.000 0.441 10 K N 1.391 121.818 120.400 0.045 0.000 2.185 10 K HA 0.381 4.701 4.320 -0.000 0.000 0.240 10 K C -2.637 173.984 176.600 0.035 0.000 0.983 10 K CA -2.093 54.212 56.287 0.030 0.000 0.873 10 K CB 1.048 33.555 32.500 0.012 0.000 1.118 10 K HN -0.171 nan 8.250 nan 0.000 0.441 11 P HA 0.040 nan 4.420 nan 0.000 0.269 11 P C -1.029 176.279 177.300 0.013 0.000 1.209 11 P CA -0.057 63.050 63.100 0.011 0.000 0.776 11 P CB 0.680 32.372 31.700 -0.013 0.000 0.876 12 K N 1.589 122.000 120.400 0.019 0.000 2.409 12 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 12 K C -0.422 176.197 176.600 0.031 0.000 1.036 12 K CA -1.003 55.304 56.287 0.033 0.000 0.871 12 K CB 1.509 34.046 32.500 0.062 0.000 1.374 12 K HN 0.428 nan 8.250 nan 0.000 0.459 13 L N 1.854 123.123 121.223 0.077 0.000 2.356 13 L HA 0.365 4.704 4.340 -0.000 0.000 0.277 13 L C -0.609 176.413 176.870 0.254 0.000 0.996 13 L CA -1.036 53.884 54.840 0.134 0.000 0.822 13 L CB 1.376 43.502 42.059 0.111 0.000 1.256 13 L HN 0.195 nan 8.230 nan 0.000 0.413 14 L N 4.001 125.366 121.223 0.237 0.000 2.295 14 L HA 0.230 4.570 4.340 -0.000 0.000 0.288 14 L C -0.577 176.606 176.870 0.521 0.000 1.079 14 L CA -0.000 54.999 54.840 0.267 0.000 0.830 14 L CB 0.371 42.385 42.059 -0.076 0.000 1.200 14 L HN 0.493 nan 8.230 nan 0.000 0.438 15 Y N 3.995 124.538 120.300 0.406 0.000 2.326 15 Y HA 0.234 4.784 4.550 -0.000 0.000 0.337 15 Y C 0.011 175.959 175.900 0.080 0.000 1.023 15 Y CA -0.432 57.783 58.100 0.192 0.000 1.143 15 Y CB 1.396 39.910 38.460 0.090 0.000 1.183 15 Y HN 0.611 nan 8.280 nan 0.000 0.485 16 C N 6.713 125.544 119.300 -0.781 0.000 2.285 16 C HA 0.319 4.779 4.460 -0.000 0.000 0.335 16 C C 1.487 175.763 174.990 -1.190 0.000 1.267 16 C CA 0.270 58.607 59.018 -1.135 0.000 1.762 16 C CB -0.944 26.201 27.740 -0.992 0.000 2.365 16 C HN 1.070 nan 8.230 nan 0.000 0.527 17 S N 4.565 119.758 115.700 -0.844 0.000 2.402 17 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 17 S C 1.716 176.082 174.600 -0.390 0.000 1.021 17 S CA 1.524 59.425 58.200 -0.499 0.000 0.974 17 S CB -0.536 62.524 63.200 -0.233 0.000 0.800 17 S HN 0.891 nan 8.310 nan 0.000 0.484 18 N N 3.003 121.444 118.700 -0.431 0.000 2.023 18 N HA -0.117 4.623 4.740 -0.000 0.000 0.200 18 N C 1.467 176.862 175.510 -0.193 0.000 1.048 18 N CA 2.320 55.194 53.050 -0.293 0.000 0.872 18 N CB -1.066 37.231 38.487 -0.316 0.000 1.070 18 N HN 0.537 nan 8.380 nan 0.000 0.441 19 G N -3.031 105.673 108.800 -0.160 0.000 3.377 19 G HA2 0.380 4.340 3.960 -0.000 0.000 0.257 19 G HA3 0.380 4.340 3.960 -0.000 0.000 0.257 19 G C 0.539 175.367 174.900 -0.120 0.000 1.038 19 G CA 0.272 45.369 45.100 -0.005 0.000 0.809 19 G HN 0.720 nan 8.290 nan 0.000 0.526 20 G N 0.310 108.919 108.800 -0.319 0.000 2.246 20 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 20 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 20 G C -0.013 174.574 174.900 -0.523 0.000 1.055 20 G CA 0.352 45.203 45.100 -0.416 0.000 0.851 20 G HN 0.705 nan 8.290 nan 0.000 0.500 21 H N -1.524 117.246 119.070 -0.499 0.000 2.544 21 H HA 0.728 5.284 4.556 -0.000 0.000 0.342 21 H C -0.175 174.927 175.328 -0.376 0.000 1.185 21 H CA -0.688 55.163 56.048 -0.328 0.000 1.264 21 H CB 0.814 30.488 29.762 -0.148 0.000 1.607 21 H HN 0.114 nan 8.280 nan 0.000 0.550 22 F N 0.986 121.065 119.950 0.215 0.000 2.436 22 F HA 0.205 4.732 4.527 -0.000 0.000 0.340 22 F C -0.151 175.744 175.800 0.159 0.000 1.113 22 F CA -0.938 57.182 58.000 0.200 0.000 1.022 22 F CB 0.858 39.956 39.000 0.165 0.000 1.128 22 F HN 0.252 nan 8.300 nan 0.000 0.466 23 L N 4.915 126.325 121.223 0.311 0.000 2.462 23 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 23 L C 0.032 176.970 176.870 0.114 0.000 1.166 23 L CA 0.412 55.340 54.840 0.146 0.000 0.880 23 L CB 0.010 42.055 42.059 -0.023 0.000 1.142 23 L HN 0.692 nan 8.230 nan 0.000 0.473 24 R N 5.386 125.939 120.500 0.088 0.000 2.670 24 R HA 0.628 4.968 4.340 -0.000 0.000 0.289 24 R C -1.380 174.939 176.300 0.031 0.000 0.965 24 R CA -0.688 55.461 56.100 0.080 0.000 0.899 24 R CB 1.109 31.477 30.300 0.113 0.000 1.173 24 R HN 0.730 nan 8.270 nan 0.000 0.456 25 I N 6.478 127.066 120.570 0.029 0.000 2.428 25 I HA 0.212 4.382 4.170 -0.000 0.000 0.279 25 I C -0.062 176.023 176.117 -0.054 0.000 1.040 25 I CA -0.620 60.676 61.300 -0.007 0.000 1.171 25 I CB 1.257 39.249 38.000 -0.013 0.000 1.312 25 I HN 0.465 nan 8.210 nan 0.000 0.470 26 L N 6.950 128.103 121.223 -0.117 0.000 2.482 26 L HA 0.097 4.437 4.340 -0.000 0.000 0.273 26 L C -1.149 175.574 176.870 -0.246 0.000 1.228 26 L CA -1.146 53.519 54.840 -0.291 0.000 0.827 26 L CB 0.094 42.045 42.059 -0.181 0.000 1.099 26 L HN 0.286 nan 8.230 nan 0.000 0.494 27 P HA -0.189 nan 4.420 nan 0.000 0.216 27 P C 0.597 177.863 177.300 -0.056 0.000 1.150 27 P CA 1.271 64.290 63.100 -0.136 0.000 0.843 27 P CB -0.025 31.609 31.700 -0.110 0.000 0.787 28 D N -2.053 118.312 120.400 -0.058 0.000 2.363 28 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 28 D C 1.384 177.690 176.300 0.011 0.000 1.020 28 D CA 0.732 54.722 54.000 -0.017 0.000 0.892 28 D CB -1.025 39.764 40.800 -0.018 0.000 0.900 28 D HN 0.252 nan 8.370 nan 0.000 0.531 29 G N -1.012 107.796 108.800 0.014 0.000 2.176 29 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 29 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 29 G C 0.393 175.336 174.900 0.071 0.000 0.986 29 G CA 0.187 45.327 45.100 0.067 0.000 0.643 29 G HN 0.455 nan 8.290 nan 0.000 0.522 30 T N 0.928 115.496 114.554 0.024 0.000 2.884 30 T HA 0.505 4.855 4.350 -0.000 0.000 0.298 30 T C 0.312 175.019 174.700 0.012 0.000 0.998 30 T CA 0.201 62.314 62.100 0.022 0.000 1.124 30 T CB 2.118 70.985 68.868 -0.003 0.000 0.931 30 T HN 0.510 nan 8.240 nan 0.000 0.531 31 V N 4.848 124.777 119.914 0.024 0.000 2.555 31 V HA 0.659 4.778 4.120 -0.000 0.000 0.302 31 V C -0.365 175.731 176.094 0.004 0.000 1.038 31 V CA -0.757 61.549 62.300 0.009 0.000 0.887 31 V CB 1.863 33.690 31.823 0.008 0.000 0.991 31 V HN 1.100 nan 8.190 nan 0.000 0.434 32 D N 2.732 123.135 120.400 0.005 0.000 2.970 32 D HA 0.508 5.148 4.640 -0.000 0.000 0.344 32 D C -0.270 176.042 176.300 0.020 0.000 1.365 32 D CA -0.161 53.838 54.000 -0.003 0.000 0.910 32 D CB 1.412 42.208 40.800 -0.006 0.000 1.445 32 D HN 0.724 nan 8.370 nan 0.000 0.532 33 G N -1.789 107.009 108.800 -0.004 0.000 2.473 33 G HA2 0.591 4.551 3.960 -0.000 0.000 0.321 33 G HA3 0.591 4.551 3.960 -0.000 0.000 0.321 33 G C -1.195 173.833 174.900 0.213 0.000 1.200 33 G CA -0.483 44.656 45.100 0.066 0.000 0.963 33 G HN 0.607 nan 8.290 nan 0.000 0.483 34 T N -0.871 113.891 114.554 0.347 0.000 3.012 34 T HA 0.351 4.701 4.350 -0.000 0.000 0.330 34 T C 0.483 175.359 174.700 0.294 0.000 1.321 34 T CA -0.663 61.627 62.100 0.316 0.000 1.067 34 T CB 1.342 70.349 68.868 0.232 0.000 1.235 34 T HN 0.441 nan 8.240 nan 0.000 0.479 35 R N 1.551 122.136 120.500 0.140 0.000 2.300 35 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 35 R C -0.123 176.360 176.300 0.305 0.000 0.920 35 R CA -0.139 56.020 56.100 0.098 0.000 1.046 35 R CB 0.087 30.326 30.300 -0.102 0.000 0.984 35 R HN 0.514 nan 8.270 nan 0.000 0.493 36 D N 1.738 122.288 120.400 0.250 0.000 2.416 36 D HA -0.012 4.628 4.640 -0.000 0.000 0.240 36 D C 0.956 177.324 176.300 0.114 0.000 1.250 36 D CA -0.010 54.089 54.000 0.165 0.000 0.967 36 D CB 0.470 41.330 40.800 0.100 0.000 1.059 36 D HN -0.072 nan 8.370 nan 0.000 0.512 37 R N 1.929 122.468 120.500 0.064 0.000 2.341 37 R HA -0.107 4.233 4.340 -0.000 0.000 0.213 37 R C 1.309 177.463 176.300 -0.244 0.000 1.082 37 R CA 1.212 57.108 56.100 -0.339 0.000 1.017 37 R CB 0.094 30.239 30.300 -0.257 0.000 0.860 37 R HN 0.421 nan 8.270 nan 0.000 0.473 38 S N -0.929 114.710 115.700 -0.103 0.000 2.575 38 S HA -0.012 4.458 4.470 -0.000 0.000 0.215 38 S C 0.345 174.902 174.600 -0.073 0.000 0.966 38 S CA -0.475 57.675 58.200 -0.084 0.000 0.911 38 S CB 0.136 63.311 63.200 -0.042 0.000 0.780 38 S HN 0.185 nan 8.310 nan 0.000 0.514 39 D N 2.776 123.141 120.400 -0.060 0.000 2.458 39 D HA -0.030 4.609 4.640 -0.000 0.000 0.243 39 D C 1.223 177.478 176.300 -0.075 0.000 1.146 39 D CA 0.122 54.109 54.000 -0.021 0.000 0.877 39 D CB 1.050 41.876 40.800 0.044 0.000 1.176 39 D HN 0.653 nan 8.370 nan 0.000 0.461 40 Q N 2.513 122.242 119.800 -0.118 0.000 2.515 40 Q HA -0.107 4.232 4.340 -0.000 0.000 0.212 40 Q C 0.311 176.068 176.000 -0.404 0.000 0.970 40 Q CA 1.200 56.845 55.803 -0.263 0.000 0.941 40 Q CB -0.096 28.444 28.738 -0.330 0.000 0.998 40 Q HN 0.569 nan 8.270 nan 0.000 0.518 41 H N 0.108 119.162 119.070 -0.027 0.000 2.594 41 H HA 0.234 4.790 4.556 -0.000 0.000 0.279 41 H C 1.383 176.699 175.328 -0.020 0.000 1.042 41 H CA 0.061 56.096 56.048 -0.021 0.000 1.177 41 H CB 0.539 30.297 29.762 -0.007 0.000 1.524 41 H HN 0.463 nan 8.280 nan 0.000 0.537 42 I N -2.145 118.447 120.570 0.037 0.000 3.603 42 I HA 0.073 4.243 4.170 -0.000 0.000 0.297 42 I C 0.798 176.902 176.117 -0.021 0.000 1.269 42 I CA 0.068 61.387 61.300 0.031 0.000 1.361 42 I CB 0.158 38.169 38.000 0.018 0.000 1.063 42 I HN -0.011 nan 8.210 nan 0.000 0.448 43 Q N 3.148 122.912 119.800 -0.060 0.000 2.286 43 Q HA 0.372 4.712 4.340 -0.000 0.000 0.265 43 Q C -1.021 174.949 176.000 -0.051 0.000 1.080 43 Q CA 0.025 55.788 55.803 -0.067 0.000 0.906 43 Q CB 0.604 29.290 28.738 -0.086 0.000 1.227 43 Q HN 0.535 nan 8.270 nan 0.000 0.409 44 L N 2.710 123.908 121.223 -0.043 0.000 2.303 44 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 44 L C -0.665 176.181 176.870 -0.041 0.000 1.011 44 L CA -1.122 53.684 54.840 -0.057 0.000 0.818 44 L CB 1.847 43.859 42.059 -0.078 0.000 1.326 44 L HN 0.513 nan 8.230 nan 0.000 0.435 45 Q N 1.671 121.440 119.800 -0.052 0.000 2.303 45 Q HA 0.518 4.858 4.340 -0.000 0.000 0.267 45 Q C -1.717 174.283 176.000 0.000 0.000 1.011 45 Q CA -0.375 55.418 55.803 -0.016 0.000 0.740 45 Q CB 1.569 30.288 28.738 -0.033 0.000 1.250 45 Q HN 0.400 nan 8.270 nan 0.000 0.458 46 L N 2.236 123.507 121.223 0.080 0.000 2.399 46 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 46 L C -0.126 176.742 176.870 -0.004 0.000 1.114 46 L CA 0.242 55.141 54.840 0.098 0.000 0.804 46 L CB 1.616 43.845 42.059 0.284 0.000 1.146 46 L HN 0.836 nan 8.230 nan 0.000 0.451 47 S N 0.623 116.241 115.700 -0.138 0.000 2.548 47 S HA 0.872 5.342 4.470 -0.000 0.000 0.276 47 S C -0.739 173.605 174.600 -0.426 0.000 1.129 47 S CA -0.831 57.225 58.200 -0.239 0.000 0.931 47 S CB 1.650 64.864 63.200 0.024 0.000 1.068 47 S HN 0.777 nan 8.310 nan 0.000 0.480 48 A N 1.524 124.005 122.820 -0.565 0.000 2.309 48 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 48 A C 0.825 178.293 177.584 -0.195 0.000 1.206 48 A CA -0.377 51.409 52.037 -0.418 0.000 0.850 48 A CB 0.516 19.325 19.000 -0.318 0.000 1.118 48 A HN 0.975 nan 8.150 nan 0.000 0.523 49 E N 1.994 122.071 120.200 -0.206 0.000 2.057 49 E HA 0.134 4.483 4.350 -0.000 0.000 0.191 49 E C 0.280 176.828 176.600 -0.086 0.000 0.959 49 E CA 1.386 57.687 56.400 -0.166 0.000 0.828 49 E CB 0.288 29.802 29.700 -0.309 0.000 0.800 49 E HN 0.571 nan 8.360 nan 0.000 0.460 50 S N -0.352 115.305 115.700 -0.072 0.000 2.600 50 S HA 0.464 4.934 4.470 -0.000 0.000 0.300 50 S C -0.957 173.668 174.600 0.042 0.000 1.087 50 S CA -0.834 57.362 58.200 -0.007 0.000 0.965 50 S CB 2.054 65.251 63.200 -0.006 0.000 1.089 50 S HN 0.097 nan 8.310 nan 0.000 0.496 51 V N 2.422 122.398 119.914 0.103 0.000 2.506 51 V HA 0.288 4.408 4.120 -0.000 0.000 0.296 51 V C 1.532 177.746 176.094 0.201 0.000 1.004 51 V CA 1.613 64.017 62.300 0.173 0.000 1.150 51 V CB -0.711 31.271 31.823 0.265 0.000 0.911 51 V HN 1.359 nan 8.190 nan 0.000 0.476 52 G N 3.801 112.650 108.800 0.082 0.000 2.217 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 52 G C 0.025 174.949 174.900 0.040 0.000 0.990 52 G CA 0.150 45.248 45.100 -0.004 0.000 0.627 52 G HN 0.665 nan 8.290 nan 0.000 0.522 53 E N 0.256 120.475 120.200 0.031 0.000 2.216 53 E HA 0.574 4.924 4.350 -0.000 0.000 0.279 53 E C 0.235 176.796 176.600 -0.066 0.000 0.997 53 E CA -0.209 56.180 56.400 -0.018 0.000 0.817 53 E CB 2.480 32.133 29.700 -0.078 0.000 1.096 53 E HN 0.833 nan 8.360 nan 0.000 0.393 54 V N 0.145 120.052 119.914 -0.012 0.000 3.160 54 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 54 V C -1.519 174.598 176.094 0.037 0.000 1.181 54 V CA -0.887 61.394 62.300 -0.031 0.000 1.047 54 V CB 1.468 33.379 31.823 0.148 0.000 1.068 54 V HN 0.502 nan 8.190 nan 0.000 0.441 55 Y N 1.247 121.596 120.300 0.081 0.000 2.393 55 Y HA 0.796 5.346 4.550 -0.000 0.000 0.341 55 Y C -0.377 175.546 175.900 0.038 0.000 0.988 55 Y CA -1.606 56.579 58.100 0.142 0.000 1.078 55 Y CB 2.019 40.576 38.460 0.160 0.000 1.203 55 Y HN 0.595 nan 8.280 nan 0.000 0.453 56 I N 4.021 124.711 120.570 0.200 0.000 2.359 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 56 I C -0.287 175.754 176.117 -0.126 0.000 1.018 56 I CA -0.532 60.743 61.300 -0.043 0.000 1.173 56 I CB 0.989 38.858 38.000 -0.218 0.000 1.326 56 I HN 0.339 nan 8.210 nan 0.000 0.462 57 K N 3.315 123.595 120.400 -0.200 0.000 2.203 57 K HA 0.570 4.890 4.320 -0.000 0.000 0.251 57 K C -0.293 176.186 176.600 -0.200 0.000 0.944 57 K CA -0.616 55.472 56.287 -0.331 0.000 0.829 57 K CB 1.679 33.867 32.500 -0.519 0.000 1.125 57 K HN 0.468 nan 8.250 nan 0.000 0.430 58 S N 1.437 117.032 115.700 -0.175 0.000 2.439 58 S HA 0.028 4.498 4.470 -0.000 0.000 0.282 58 S C 1.179 175.726 174.600 -0.088 0.000 1.170 58 S CA -0.369 57.778 58.200 -0.089 0.000 1.054 58 S CB 0.608 63.789 63.200 -0.031 0.000 0.956 58 S HN 0.725 nan 8.310 nan 0.000 0.490 59 T N 2.233 116.742 114.554 -0.075 0.000 2.915 59 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 59 T C 1.446 176.110 174.700 -0.060 0.000 1.071 59 T CA 1.196 63.253 62.100 -0.070 0.000 1.132 59 T CB -0.303 68.527 68.868 -0.064 0.000 0.878 59 T HN 0.619 nan 8.240 nan 0.000 0.479 60 E N 2.002 122.167 120.200 -0.059 0.000 2.051 60 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 60 E C 2.351 178.953 176.600 0.003 0.000 0.979 60 E CA 1.952 58.314 56.400 -0.064 0.000 0.803 60 E CB -0.534 29.059 29.700 -0.178 0.000 0.761 60 E HN 0.726 nan 8.360 nan 0.000 0.451 61 T N -4.245 110.339 114.554 0.050 0.000 3.014 61 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 61 T C 1.527 176.234 174.700 0.011 0.000 1.060 61 T CA 0.638 62.773 62.100 0.057 0.000 1.040 61 T CB 0.316 69.238 68.868 0.090 0.000 0.971 61 T HN 0.348 nan 8.240 nan 0.000 0.497 62 G N 1.387 110.169 108.800 -0.031 0.000 2.159 62 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.256 62 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.256 62 G C -0.115 174.727 174.900 -0.097 0.000 0.977 62 G CA 0.189 45.244 45.100 -0.075 0.000 0.652 62 G HN 0.708 nan 8.290 nan 0.000 0.531 63 Q N -0.847 118.919 119.800 -0.057 0.000 2.354 63 Q HA 0.530 4.870 4.340 -0.000 0.000 0.244 63 Q C -0.575 175.363 176.000 -0.104 0.000 0.969 63 Q CA -0.248 55.552 55.803 -0.005 0.000 0.885 63 Q CB 0.733 29.486 28.738 0.024 0.000 1.241 63 Q HN 0.376 nan 8.270 nan 0.000 0.461 64 Y N 0.783 121.026 120.300 -0.095 0.000 2.330 64 Y HA 0.225 4.775 4.550 -0.000 0.000 0.336 64 Y C -0.028 175.799 175.900 -0.121 0.000 1.036 64 Y CA -0.851 57.180 58.100 -0.116 0.000 1.125 64 Y CB 0.792 39.151 38.460 -0.167 0.000 1.194 64 Y HN 0.495 nan 8.280 nan 0.000 0.469 65 L N 3.540 124.783 121.223 0.033 0.000 2.453 65 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 65 L C -0.224 176.706 176.870 0.100 0.000 1.182 65 L CA 0.316 55.136 54.840 -0.033 0.000 0.858 65 L CB -0.152 41.814 42.059 -0.155 0.000 1.120 65 L HN 0.730 nan 8.230 nan 0.000 0.474 66 A N 6.276 129.037 122.820 -0.097 0.000 2.594 66 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 66 A C -1.208 176.397 177.584 0.036 0.000 1.071 66 A CA -0.663 51.316 52.037 -0.097 0.000 0.685 66 A CB 1.348 19.955 19.000 -0.656 0.000 1.285 66 A HN 0.773 nan 8.150 nan 0.000 0.405 67 M N 2.475 122.252 119.600 0.296 0.000 2.253 67 M HA 0.434 4.914 4.480 -0.000 0.000 0.314 67 M C -0.977 175.610 176.300 0.478 0.000 1.019 67 M CA -0.594 54.953 55.300 0.413 0.000 0.932 67 M CB 1.219 34.094 32.600 0.459 0.000 1.606 67 M HN 0.958 nan 8.290 nan 0.000 0.430 68 D N 2.374 123.066 120.400 0.485 0.000 2.433 68 D HA 0.156 4.796 4.640 -0.000 0.000 0.255 68 D C 1.037 177.540 176.300 0.339 0.000 1.226 68 D CA 0.025 54.243 54.000 0.363 0.000 1.015 68 D CB 0.339 41.226 40.800 0.144 0.000 1.091 68 D HN 0.716 nan 8.370 nan 0.000 0.527 69 T N -3.494 111.232 114.554 0.286 0.000 2.929 69 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 69 T C 0.832 175.674 174.700 0.238 0.000 1.085 69 T CA 0.988 63.264 62.100 0.293 0.000 1.125 69 T CB -0.291 68.713 68.868 0.227 0.000 0.874 69 T HN 0.357 nan 8.240 nan 0.000 0.494 70 D N 1.166 121.643 120.400 0.130 0.000 2.340 70 D HA 0.232 4.872 4.640 -0.000 0.000 0.220 70 D C 1.620 177.824 176.300 -0.161 0.000 1.039 70 D CA 0.775 54.792 54.000 0.029 0.000 0.866 70 D CB 0.027 40.829 40.800 0.003 0.000 0.913 70 D HN 0.646 nan 8.370 nan 0.000 0.523 71 G N 0.831 109.530 108.800 -0.168 0.000 2.141 71 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 71 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 71 G C 0.193 175.000 174.900 -0.154 0.000 0.982 71 G CA -0.301 44.526 45.100 -0.454 0.000 0.662 71 G HN 0.291 nan 8.290 nan 0.000 0.527 72 L N 0.830 122.055 121.223 0.003 0.000 2.289 72 L HA 0.534 4.874 4.340 -0.000 0.000 0.285 72 L C 1.080 178.076 176.870 0.210 0.000 1.049 72 L CA -0.803 54.076 54.840 0.065 0.000 0.804 72 L CB 1.260 43.346 42.059 0.045 0.000 1.195 72 L HN 0.026 nan 8.230 nan 0.000 0.428 73 L N 3.956 125.280 121.223 0.168 0.000 2.395 73 L HA 0.354 4.694 4.340 -0.000 0.000 0.269 73 L C -0.511 176.520 176.870 0.268 0.000 1.133 73 L CA -0.241 54.713 54.840 0.190 0.000 0.812 73 L CB 0.769 42.873 42.059 0.075 0.000 1.125 73 L HN 0.531 nan 8.230 nan 0.000 0.452 74 Y N -0.002 120.343 120.300 0.075 0.000 2.725 74 Y HA 0.694 5.244 4.550 -0.000 0.000 0.333 74 Y C -0.436 175.505 175.900 0.067 0.000 1.242 74 Y CA -1.504 56.629 58.100 0.055 0.000 1.059 74 Y CB 1.153 39.645 38.460 0.053 0.000 1.306 74 Y HN 0.443 nan 8.280 nan 0.000 0.454 75 G N 1.020 109.887 108.800 0.111 0.000 2.347 75 G HA2 0.463 4.423 3.960 -0.000 0.000 0.314 75 G HA3 0.463 4.423 3.960 -0.000 0.000 0.314 75 G C -1.189 173.780 174.900 0.115 0.000 1.126 75 G CA -0.529 44.582 45.100 0.018 0.000 0.929 75 G HN 0.711 nan 8.290 nan 0.000 0.441 76 S N 1.345 117.053 115.700 0.013 0.000 2.541 76 S HA 0.248 4.718 4.470 -0.000 0.000 0.283 76 S C 1.024 175.710 174.600 0.144 0.000 1.196 76 S CA -0.616 57.667 58.200 0.138 0.000 1.062 76 S CB 1.607 64.834 63.200 0.045 0.000 1.009 76 S HN 0.526 nan 8.310 nan 0.000 0.502 77 Q N 1.569 121.443 119.800 0.123 0.000 2.245 77 Q HA 0.072 4.411 4.340 -0.000 0.000 0.201 77 Q C 0.506 176.552 176.000 0.077 0.000 0.955 77 Q CA 0.853 56.717 55.803 0.103 0.000 0.870 77 Q CB 0.084 28.864 28.738 0.070 0.000 0.945 77 Q HN 0.889 nan 8.270 nan 0.000 0.461 78 T N -0.898 113.646 114.554 -0.017 0.000 2.893 78 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 78 T C -2.795 171.634 174.700 -0.452 0.000 1.028 78 T CA -2.093 59.901 62.100 -0.177 0.000 0.995 78 T CB 2.519 71.324 68.868 -0.104 0.000 1.051 78 T HN -0.133 nan 8.240 nan 0.000 0.470 79 P HA 0.285 nan 4.420 nan 0.000 0.276 79 P C -1.147 175.932 177.300 -0.369 0.000 1.235 79 P CA -0.247 62.247 63.100 -1.009 0.000 0.772 79 P CB 0.595 31.517 31.700 -1.298 0.000 0.871 80 N N 0.712 119.296 118.700 -0.193 0.000 3.102 80 N HA 0.143 4.883 4.740 -0.000 0.000 0.299 80 N C 0.678 176.184 175.510 -0.007 0.000 1.482 80 N CA -0.935 52.077 53.050 -0.062 0.000 0.785 80 N CB 0.250 38.724 38.487 -0.020 0.000 1.680 80 N HN 0.364 nan 8.380 nan 0.000 0.594 81 E N -1.108 119.083 120.200 -0.015 0.000 2.515 81 E HA -0.117 4.232 4.350 -0.000 0.000 0.201 81 E C 0.052 176.610 176.600 -0.070 0.000 1.071 81 E CA 0.990 57.365 56.400 -0.042 0.000 0.880 81 E CB -0.316 29.345 29.700 -0.066 0.000 0.828 81 E HN 0.676 nan 8.360 nan 0.000 0.540 82 E N -0.375 119.814 120.200 -0.020 0.000 2.472 82 E HA 0.056 4.405 4.350 -0.000 0.000 0.196 82 E C 1.011 177.569 176.600 -0.070 0.000 1.033 82 E CA 0.069 56.459 56.400 -0.017 0.000 0.886 82 E CB 0.372 30.158 29.700 0.144 0.000 0.944 82 E HN 0.362 nan 8.360 nan 0.000 0.492 83 C N 0.685 119.990 119.300 0.009 0.000 2.673 83 C HA 0.225 4.685 4.460 -0.000 0.000 0.264 83 C C 1.040 176.188 174.990 0.263 0.000 1.304 83 C CA -0.457 58.680 59.018 0.199 0.000 1.727 83 C CB -0.591 27.279 27.740 0.217 0.000 1.932 83 C HN 0.247 nan 8.230 nan 0.000 0.563 84 L N 1.209 122.403 121.223 -0.048 0.000 2.331 84 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 84 L C -0.685 175.925 176.870 -0.434 0.000 1.106 84 L CA 0.342 55.084 54.840 -0.164 0.000 0.824 84 L CB 0.394 42.330 42.059 -0.206 0.000 1.142 84 L HN 0.141 nan 8.230 nan 0.000 0.443 85 F N 3.004 122.981 119.950 0.045 0.000 2.551 85 F HA 0.447 4.974 4.527 -0.000 0.000 0.316 85 F C -0.236 175.604 175.800 0.066 0.000 1.089 85 F CA -0.645 57.412 58.000 0.096 0.000 0.915 85 F CB 1.683 40.812 39.000 0.215 0.000 1.186 85 F HN 0.148 nan 8.300 nan 0.000 0.456 86 L N 2.747 124.075 121.223 0.175 0.000 2.295 86 L HA 0.287 4.626 4.340 -0.000 0.000 0.288 86 L C 0.160 177.047 176.870 0.028 0.000 1.079 86 L CA -0.211 54.675 54.840 0.077 0.000 0.830 86 L CB 0.718 42.796 42.059 0.032 0.000 1.200 86 L HN 0.631 nan 8.230 nan 0.000 0.438 87 E N 5.286 125.466 120.200 -0.033 0.000 2.105 87 E HA 0.234 4.583 4.350 -0.000 0.000 0.285 87 E C -0.728 175.745 176.600 -0.211 0.000 1.055 87 E CA -0.633 55.583 56.400 -0.306 0.000 0.843 87 E CB 0.554 30.180 29.700 -0.124 0.000 1.067 87 E HN 0.416 nan 8.360 nan 0.000 0.398 88 R N 3.339 123.717 120.500 -0.204 0.000 2.807 88 R HA 0.396 4.736 4.340 -0.000 0.000 0.276 88 R C -0.837 175.458 176.300 -0.009 0.000 0.979 88 R CA -1.203 54.857 56.100 -0.067 0.000 0.928 88 R CB 1.151 31.485 30.300 0.055 0.000 1.191 88 R HN 0.500 nan 8.270 nan 0.000 0.471 89 L N 1.672 122.910 121.223 0.024 0.000 2.349 89 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 89 L C -0.184 176.769 176.870 0.138 0.000 1.115 89 L CA 0.205 55.090 54.840 0.075 0.000 0.820 89 L CB 0.718 42.805 42.059 0.047 0.000 1.135 89 L HN 0.564 nan 8.230 nan 0.000 0.445 90 E N 2.993 123.306 120.200 0.189 0.000 2.272 90 E HA 0.354 4.703 4.350 -0.000 0.000 0.269 90 E C -0.459 176.269 176.600 0.214 0.000 0.877 90 E CA -0.261 56.265 56.400 0.211 0.000 0.755 90 E CB 1.054 30.900 29.700 0.243 0.000 1.192 90 E HN 0.576 nan 8.360 nan 0.000 0.422 91 E N 2.891 123.179 120.200 0.147 0.000 2.791 91 E HA -0.375 3.975 4.350 -0.000 0.000 0.271 91 E C -0.159 176.458 176.600 0.029 0.000 1.044 91 E CA 0.825 57.291 56.400 0.111 0.000 0.814 91 E CB -1.392 28.437 29.700 0.215 0.000 1.400 91 E HN 0.854 nan 8.360 nan 0.000 0.423 92 N N -2.660 116.052 118.700 0.020 0.000 2.885 92 N HA -0.274 4.466 4.740 -0.000 0.000 0.215 92 N C 0.600 176.122 175.510 0.022 0.000 0.893 92 N CA 2.202 55.220 53.050 -0.053 0.000 1.147 92 N CB -0.949 37.410 38.487 -0.213 0.000 0.967 92 N HN 0.588 nan 8.380 nan 0.000 0.601 93 H N -2.611 116.416 119.070 -0.072 0.000 3.058 93 H HA 0.267 4.822 4.556 -0.000 0.000 0.266 93 H C -0.379 174.829 175.328 -0.200 0.000 1.135 93 H CA -0.301 55.649 56.048 -0.163 0.000 1.174 93 H CB 0.634 30.245 29.762 -0.251 0.000 1.581 93 H HN 0.154 nan 8.280 nan 0.000 0.553 94 Y N 0.714 121.114 120.300 0.167 0.000 2.458 94 Y HA 0.212 4.762 4.550 -0.000 0.000 0.322 94 Y C 0.177 176.155 175.900 0.131 0.000 1.259 94 Y CA -1.115 57.069 58.100 0.139 0.000 1.302 94 Y CB 0.985 39.512 38.460 0.111 0.000 1.314 94 Y HN 0.036 nan 8.280 nan 0.000 0.509 95 N N -0.087 118.849 118.700 0.394 0.000 2.361 95 N HA 0.463 5.203 4.740 -0.000 0.000 0.302 95 N C -1.231 174.430 175.510 0.251 0.000 1.074 95 N CA -0.639 52.553 53.050 0.237 0.000 0.850 95 N CB 1.816 40.477 38.487 0.291 0.000 1.228 95 N HN 0.581 nan 8.380 nan 0.000 0.491 96 T N -1.643 112.929 114.554 0.030 0.000 2.900 96 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 96 T C -1.311 173.261 174.700 -0.215 0.000 1.044 96 T CA -0.613 61.587 62.100 0.167 0.000 0.995 96 T CB 0.873 69.936 68.868 0.325 0.000 1.072 96 T HN 0.278 nan 8.240 nan 0.000 0.473 97 Y N 0.999 121.465 120.300 0.276 0.000 2.332 97 Y HA 0.588 5.137 4.550 -0.000 0.000 0.326 97 Y C -0.142 175.912 175.900 0.256 0.000 0.978 97 Y CA -1.136 57.075 58.100 0.184 0.000 1.205 97 Y CB 1.278 39.695 38.460 -0.071 0.000 1.131 97 Y HN 0.588 nan 8.280 nan 0.000 0.462 98 I N 2.219 122.931 120.570 0.236 0.000 2.392 98 I HA 0.265 4.435 4.170 -0.000 0.000 0.295 98 I C 0.331 176.563 176.117 0.191 0.000 0.985 98 I CA -0.883 60.421 61.300 0.006 0.000 1.221 98 I CB 1.732 39.548 38.000 -0.306 0.000 1.366 98 I HN 0.523 nan 8.210 nan 0.000 0.467 99 S N 5.657 121.453 115.700 0.159 0.000 2.515 99 S HA 0.008 4.477 4.470 -0.000 0.000 0.285 99 S C 1.110 175.605 174.600 -0.175 0.000 1.265 99 S CA -0.131 58.012 58.200 -0.094 0.000 1.079 99 S CB 0.515 63.829 63.200 0.190 0.000 0.877 99 S HN 0.791 nan 8.310 nan 0.000 0.493 100 K N 4.381 124.600 120.400 -0.301 0.000 2.025 100 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 100 K C 2.124 178.580 176.600 -0.240 0.000 1.049 100 K CA 1.373 57.532 56.287 -0.212 0.000 0.933 100 K CB -0.276 32.103 32.500 -0.202 0.000 0.714 100 K HN 0.757 nan 8.250 nan 0.000 0.438 101 K N -0.230 119.982 120.400 -0.315 0.000 2.113 101 K HA -0.171 4.148 4.320 -0.000 0.000 0.208 101 K C 0.711 176.942 176.600 -0.615 0.000 1.047 101 K CA 1.463 57.480 56.287 -0.449 0.000 0.928 101 K CB -0.005 32.171 32.500 -0.540 0.000 0.716 101 K HN 0.380 nan 8.250 nan 0.000 0.446 102 H N -1.099 117.817 119.070 -0.256 0.000 2.469 102 H HA 0.240 4.796 4.556 -0.000 0.000 0.286 102 H C 1.108 176.215 175.328 -0.369 0.000 1.106 102 H CA 0.373 56.152 56.048 -0.447 0.000 1.055 102 H CB 0.765 30.067 29.762 -0.766 0.000 1.618 102 H HN 0.259 nan 8.280 nan 0.000 0.559 103 A N 1.045 123.755 122.820 -0.184 0.000 1.948 103 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 103 A C 2.266 179.776 177.584 -0.123 0.000 1.177 103 A CA 1.887 53.837 52.037 -0.145 0.000 0.636 103 A CB -0.232 18.701 19.000 -0.111 0.000 0.815 103 A HN 0.459 nan 8.150 nan 0.000 0.449 104 E N -0.202 119.920 120.200 -0.131 0.000 2.150 104 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 104 E C 1.543 178.095 176.600 -0.079 0.000 0.985 104 E CA 1.077 57.427 56.400 -0.084 0.000 0.814 104 E CB -0.045 29.603 29.700 -0.087 0.000 0.752 104 E HN 0.626 nan 8.360 nan 0.000 0.466 105 K N 0.262 120.548 120.400 -0.190 0.000 2.487 105 K HA 0.025 4.345 4.320 -0.000 0.000 0.192 105 K C -0.085 176.547 176.600 0.053 0.000 1.027 105 K CA 0.240 56.424 56.287 -0.172 0.000 1.054 105 K CB 0.133 32.270 32.500 -0.605 0.000 0.824 105 K HN 0.048 nan 8.250 nan 0.000 0.510 106 N N 0.444 119.152 118.700 0.013 0.000 2.708 106 N HA -0.145 4.594 4.740 -0.000 0.000 0.255 106 N C -1.687 173.985 175.510 0.270 0.000 1.046 106 N CA 0.697 53.777 53.050 0.050 0.000 0.715 106 N CB -1.283 37.357 38.487 0.255 0.000 0.895 106 N HN 0.229 nan 8.380 nan 0.000 0.545 107 W N 0.962 122.186 121.300 -0.127 0.000 2.316 107 W HA 0.520 5.179 4.660 -0.000 0.000 0.308 107 W C 0.415 176.887 176.519 -0.079 0.000 1.106 107 W CA -0.526 56.825 57.345 0.012 0.000 1.262 107 W CB -0.151 29.336 29.460 0.044 0.000 1.233 107 W HN 0.021 nan 8.180 nan 0.000 0.447 108 F N 1.092 121.177 119.950 0.226 0.000 2.572 108 F HA 0.563 5.090 4.527 -0.000 0.000 0.342 108 F C 0.253 176.161 175.800 0.178 0.000 1.064 108 F CA -1.546 56.566 58.000 0.186 0.000 1.008 108 F CB 0.366 39.411 39.000 0.075 0.000 1.303 108 F HN -0.295 nan 8.300 nan 0.000 0.492 109 V N 1.048 121.203 119.914 0.401 0.000 2.432 109 V HA 0.706 4.825 4.120 -0.000 0.000 0.275 109 V C 0.223 176.516 176.094 0.332 0.000 1.043 109 V CA -0.226 62.188 62.300 0.189 0.000 0.925 109 V CB 0.606 32.360 31.823 -0.115 0.000 0.985 109 V HN 0.860 nan 8.190 nan 0.000 0.466 110 G N 4.564 113.507 108.800 0.239 0.000 2.706 110 G HA2 0.688 4.647 3.960 -0.000 0.000 0.297 110 G HA3 0.688 4.647 3.960 -0.000 0.000 0.297 110 G C -1.663 173.300 174.900 0.105 0.000 1.403 110 G CA -0.665 44.560 45.100 0.209 0.000 0.954 110 G HN 0.561 nan 8.290 nan 0.000 0.500 111 L N 1.279 122.507 121.223 0.008 0.000 2.341 111 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 111 L C 0.236 176.996 176.870 -0.184 0.000 1.005 111 L CA -0.934 53.853 54.840 -0.088 0.000 0.818 111 L CB 2.296 44.300 42.059 -0.091 0.000 1.259 111 L HN 0.426 nan 8.230 nan 0.000 0.418 112 K N 1.714 122.002 120.400 -0.186 0.000 2.107 112 K HA 0.240 4.559 4.320 -0.000 0.000 0.251 112 K C 0.649 177.128 176.600 -0.200 0.000 1.012 112 K CA -0.612 55.571 56.287 -0.174 0.000 0.920 112 K CB 1.048 33.466 32.500 -0.138 0.000 1.033 112 K HN 0.396 nan 8.250 nan 0.000 0.478 113 K N 0.955 121.279 120.400 -0.126 0.000 2.281 113 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 113 K C 1.037 177.640 176.600 0.005 0.000 1.046 113 K CA 1.653 57.912 56.287 -0.048 0.000 0.938 113 K CB -0.244 32.236 32.500 -0.035 0.000 0.737 113 K HN 0.516 nan 8.250 nan 0.000 0.458 114 N N -0.389 118.252 118.700 -0.099 0.000 2.322 114 N HA 0.035 4.775 4.740 -0.000 0.000 0.194 114 N C 0.832 176.183 175.510 -0.265 0.000 1.126 114 N CA 0.654 53.660 53.050 -0.074 0.000 0.845 114 N CB 0.539 38.993 38.487 -0.056 0.000 0.976 114 N HN 0.179 nan 8.380 nan 0.000 0.475 115 G N -0.442 107.891 108.800 -0.779 0.000 2.162 115 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 115 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 115 G C 0.028 174.686 174.900 -0.404 0.000 0.976 115 G CA 0.532 44.963 45.100 -1.116 0.000 0.655 115 G HN 0.894 nan 8.290 nan 0.000 0.533 116 S N -0.560 114.986 115.700 -0.258 0.000 2.554 116 S HA 0.712 5.182 4.470 -0.000 0.000 0.278 116 S C 0.417 174.945 174.600 -0.119 0.000 1.242 116 S CA -0.306 57.810 58.200 -0.140 0.000 1.051 116 S CB 2.434 65.575 63.200 -0.098 0.000 0.986 116 S HN 1.006 nan 8.310 nan 0.000 0.502 117 V N 3.286 123.156 119.914 -0.073 0.000 2.655 117 V HA 0.191 4.310 4.120 -0.000 0.000 0.300 117 V C 0.781 176.842 176.094 -0.055 0.000 1.044 117 V CA -0.054 62.218 62.300 -0.047 0.000 1.095 117 V CB 0.427 32.238 31.823 -0.020 0.000 0.952 117 V HN 0.894 nan 8.190 nan 0.000 0.485 118 K N 3.361 123.731 120.400 -0.050 0.000 2.118 118 K HA 0.409 4.729 4.320 -0.000 0.000 0.267 118 K C 0.094 176.645 176.600 -0.081 0.000 0.991 118 K CA -0.710 55.535 56.287 -0.070 0.000 0.916 118 K CB 0.886 33.341 32.500 -0.076 0.000 1.041 118 K HN 0.585 nan 8.250 nan 0.000 0.455 119 R N 1.542 121.967 120.500 -0.125 0.000 2.390 119 R HA 0.072 4.411 4.340 -0.000 0.000 0.291 119 R C 1.230 177.328 176.300 -0.337 0.000 1.070 119 R CA 0.353 56.328 56.100 -0.207 0.000 1.014 119 R CB 0.782 30.955 30.300 -0.211 0.000 1.007 119 R HN 0.938 nan 8.270 nan 0.000 0.466 120 G N 5.226 113.711 108.800 -0.526 0.000 2.732 120 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 120 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 120 G C -1.029 173.245 174.900 -1.044 0.000 1.203 120 G CA 0.750 45.318 45.100 -0.887 0.000 0.780 120 G HN 0.599 nan 8.290 nan 0.000 0.621 121 P HA -0.051 nan 4.420 nan 0.000 0.223 121 P C 1.664 178.899 177.300 -0.109 0.000 1.144 121 P CA 0.863 63.730 63.100 -0.388 0.000 0.783 121 P CB 0.093 31.649 31.700 -0.240 0.000 0.771 122 R N -0.977 119.425 120.500 -0.162 0.000 2.317 122 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 122 R C 0.954 177.227 176.300 -0.045 0.000 0.914 122 R CA 0.549 56.615 56.100 -0.057 0.000 1.060 122 R CB -0.783 29.462 30.300 -0.091 0.000 1.015 122 R HN 0.305 nan 8.270 nan 0.000 0.498 123 T N -0.541 113.996 114.554 -0.028 0.000 2.952 123 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 123 T C -0.336 174.424 174.700 0.100 0.000 1.024 123 T CA -0.654 61.411 62.100 -0.058 0.000 1.029 123 T CB 1.743 70.657 68.868 0.075 0.000 1.094 123 T HN 0.485 nan 8.240 nan 0.000 0.515 124 H N -2.295 116.751 119.070 -0.039 0.000 2.951 124 H HA 0.395 4.950 4.556 -0.000 0.000 0.292 124 H C -1.934 173.239 175.328 -0.257 0.000 1.412 124 H CA -1.235 54.817 56.048 0.006 0.000 1.206 124 H CB -0.507 29.318 29.762 0.105 0.000 1.862 124 H HN 0.564 nan 8.280 nan 0.000 0.502 125 Y N 0.913 121.283 120.300 0.115 0.000 2.702 125 Y HA 0.292 4.841 4.550 -0.000 0.000 0.336 125 Y C 1.976 177.927 175.900 0.085 0.000 1.235 125 Y CA 2.488 60.579 58.100 -0.014 0.000 1.492 125 Y CB 0.446 38.987 38.460 0.135 0.000 1.308 125 Y HN 1.200 nan 8.280 nan 0.000 0.589 126 G N 1.459 110.353 108.800 0.157 0.000 2.194 126 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.236 126 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.236 126 G C 0.078 174.971 174.900 -0.011 0.000 0.987 126 G CA -0.173 44.987 45.100 0.100 0.000 0.635 126 G HN 0.552 nan 8.290 nan 0.000 0.520 127 Q N -0.244 119.459 119.800 -0.162 0.000 2.256 127 Q HA 0.580 4.920 4.340 -0.000 0.000 0.232 127 Q C 0.838 176.694 176.000 -0.239 0.000 0.965 127 Q CA -0.398 55.258 55.803 -0.246 0.000 0.908 127 Q CB 0.914 29.399 28.738 -0.422 0.000 1.209 127 Q HN 0.258 nan 8.270 nan 0.000 0.489 128 K N 0.149 120.408 120.400 -0.234 0.000 2.367 128 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 128 K C 1.345 177.736 176.600 -0.348 0.000 1.027 128 K CA 0.441 56.561 56.287 -0.279 0.000 1.075 128 K CB 0.407 32.772 32.500 -0.224 0.000 0.845 128 K HN 0.585 nan 8.250 nan 0.000 0.529 129 A N 1.782 124.415 122.820 -0.311 0.000 2.067 129 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 129 A C 1.970 179.371 177.584 -0.305 0.000 1.156 129 A CA 0.636 52.486 52.037 -0.312 0.000 0.683 129 A CB -0.514 18.350 19.000 -0.227 0.000 0.808 129 A HN 0.419 nan 8.150 nan 0.000 0.455 130 I N -3.016 117.391 120.570 -0.271 0.000 3.793 130 I HA 0.297 4.467 4.170 -0.000 0.000 0.315 130 I C -0.403 175.682 176.117 -0.053 0.000 1.275 130 I CA -0.056 61.180 61.300 -0.107 0.000 1.214 130 I CB -0.081 37.692 38.000 -0.379 0.000 1.018 130 I HN -0.021 nan 8.210 nan 0.000 0.439 131 L N 2.067 123.086 121.223 -0.339 0.000 2.255 131 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 131 L C -0.844 175.726 176.870 -0.501 0.000 1.046 131 L CA -0.234 54.373 54.840 -0.388 0.000 0.816 131 L CB 0.458 42.047 42.059 -0.784 0.000 1.197 131 L HN 0.029 nan 8.230 nan 0.000 0.427 132 F N 3.419 123.396 119.950 0.046 0.000 2.575 132 F HA 0.671 5.197 4.527 -0.000 0.000 0.330 132 F C -0.300 175.696 175.800 0.327 0.000 1.056 132 F CA -0.853 57.241 58.000 0.156 0.000 0.964 132 F CB 1.878 41.007 39.000 0.215 0.000 1.258 132 F HN 0.141 nan 8.300 nan 0.000 0.484 133 L N 1.543 123.093 121.223 0.544 0.000 2.476 133 L HA 0.445 4.785 4.340 -0.000 0.000 0.269 133 L C -1.345 175.745 176.870 0.368 0.000 0.965 133 L CA -0.471 54.633 54.840 0.440 0.000 0.845 133 L CB 1.412 43.742 42.059 0.451 0.000 1.259 133 L HN 0.630 nan 8.230 nan 0.000 0.403 134 C N 5.668 125.130 119.300 0.269 0.000 2.520 134 C HA 0.434 4.894 4.460 -0.000 0.000 0.369 134 C C 0.499 175.577 174.990 0.146 0.000 1.244 134 C CA -0.705 58.433 59.018 0.200 0.000 1.677 134 C CB -1.523 26.307 27.740 0.149 0.000 2.324 134 C HN 0.531 nan 8.230 nan 0.000 0.557 135 L N 5.487 126.808 121.223 0.164 0.000 2.352 135 L HA 0.475 4.815 4.340 -0.000 0.000 0.269 135 L C -2.200 174.707 176.870 0.062 0.000 1.034 135 L CA -1.851 53.054 54.840 0.108 0.000 0.806 135 L CB 0.857 43.004 42.059 0.147 0.000 1.244 135 L HN 0.244 nan 8.230 nan 0.000 0.447 136 P HA 0.125 nan 4.420 nan 0.000 0.275 136 P C -0.395 176.893 177.300 -0.020 0.000 1.228 136 P CA -0.308 62.793 63.100 0.001 0.000 0.786 136 P CB 0.888 32.582 31.700 -0.009 0.000 0.927 137 V N 0.000 119.895 119.914 -0.032 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.059 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556