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 1ozt_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEXXXXXXXA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.067 52.037 0.051 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.662 116.251 114.554 0.058 0.000 2.899 2 T HA 0.501 4.851 4.350 0.000 0.000 0.295 2 T C 0.150 174.902 174.700 0.087 0.000 1.033 2 T CA 0.125 62.259 62.100 0.057 0.000 1.084 2 T CB 0.860 69.751 68.868 0.038 0.000 0.979 2 T HN 0.578 nan 8.240 nan 0.000 0.532 3 K N 0.189 120.639 120.400 0.083 0.000 2.482 3 K HA 0.802 5.122 4.320 0.000 0.000 0.257 3 K C -1.051 175.597 176.600 0.081 0.000 0.969 3 K CA -1.038 55.320 56.287 0.118 0.000 0.842 3 K CB 2.550 35.126 32.500 0.127 0.000 1.359 3 K HN 0.690 nan 8.250 nan 0.000 0.441 4 A N 0.625 123.513 122.820 0.112 0.000 2.609 4 A HA 0.793 5.113 4.320 0.000 0.000 0.291 4 A C -1.805 175.878 177.584 0.165 0.000 1.096 4 A CA -0.692 51.383 52.037 0.063 0.000 0.684 4 A CB 1.952 20.895 19.000 -0.094 0.000 1.282 4 A HN 0.402 nan 8.150 nan 0.000 0.412 5 V N -0.788 119.195 119.914 0.116 0.000 3.188 5 V HA 0.782 4.902 4.120 0.000 0.000 0.305 5 V C -1.456 174.708 176.094 0.116 0.000 1.232 5 V CA -0.138 62.231 62.300 0.114 0.000 1.043 5 V CB 1.938 33.769 31.823 0.013 0.000 1.068 5 V HN 1.976 nan 8.190 nan 0.000 0.439 6 C N 3.994 123.356 119.300 0.102 0.000 2.701 6 C HA 0.769 5.229 4.460 0.000 0.000 0.336 6 C C -1.132 173.877 174.990 0.032 0.000 1.123 6 C CA -0.297 58.771 59.018 0.084 0.000 1.326 6 C CB 0.798 28.642 27.740 0.174 0.000 1.833 6 C HN 0.860 nan 8.230 nan 0.000 0.473 7 V N 7.115 127.038 119.914 0.014 0.000 2.370 7 V HA 0.443 4.564 4.120 0.000 0.000 0.283 7 V C -0.329 175.767 176.094 0.003 0.000 1.023 7 V CA -0.506 61.794 62.300 0.001 0.000 0.857 7 V CB 1.309 33.129 31.823 -0.005 0.000 0.985 7 V HN 0.681 nan 8.190 nan 0.000 0.443 8 L N 5.772 126.997 121.223 0.004 0.000 2.292 8 L HA 0.627 4.967 4.340 0.000 0.000 0.284 8 L C 0.083 176.945 176.870 -0.013 0.000 1.065 8 L CA 0.102 54.942 54.840 0.001 0.000 0.806 8 L CB 0.967 43.036 42.059 0.017 0.000 1.175 8 L HN 0.669 nan 8.230 nan 0.000 0.431 9 K N 1.159 121.546 120.400 -0.021 0.000 2.536 9 K HA 0.805 5.125 4.320 0.000 0.000 0.269 9 K C -0.447 176.133 176.600 -0.034 0.000 0.965 9 K CA -0.782 55.490 56.287 -0.025 0.000 0.860 9 K CB 2.985 35.473 32.500 -0.021 0.000 1.423 9 K HN 0.770 nan 8.250 nan 0.000 0.438 10 G N -0.186 108.594 108.800 -0.034 0.000 2.749 10 G HA2 0.165 4.125 3.960 0.000 0.000 0.300 10 G HA3 0.165 4.125 3.960 0.000 0.000 0.300 10 G C -0.658 174.225 174.900 -0.029 0.000 1.352 10 G CA -0.474 44.604 45.100 -0.038 0.000 0.789 10 G HN 0.510 nan 8.290 nan 0.000 0.509 11 D N -0.276 120.108 120.400 -0.027 0.000 2.277 11 D HA 0.087 4.727 4.640 0.000 0.000 0.208 11 D C 1.609 177.898 176.300 -0.018 0.000 0.962 11 D CA 1.139 55.127 54.000 -0.020 0.000 0.865 11 D CB 0.323 41.113 40.800 -0.017 0.000 0.939 11 D HN 0.421 nan 8.370 nan 0.000 0.510 12 G N 1.128 109.915 108.800 -0.022 0.000 2.695 12 G HA2 0.261 4.221 3.960 0.000 0.000 0.213 12 G HA3 0.261 4.221 3.960 0.000 0.000 0.213 12 G C -1.591 173.295 174.900 -0.023 0.000 1.406 12 G CA -0.454 44.633 45.100 -0.021 0.000 1.049 12 G HN -0.058 nan 8.290 nan 0.000 0.573 13 P HA 0.149 nan 4.420 nan 0.000 0.255 13 P C 0.123 177.403 177.300 -0.033 0.000 1.248 13 P CA -0.048 63.038 63.100 -0.024 0.000 0.807 13 P CB 0.348 32.036 31.700 -0.020 0.000 1.150 14 V N 2.841 122.729 119.914 -0.044 0.000 2.521 14 V HA 0.117 4.237 4.120 0.000 0.000 0.286 14 V C 0.489 176.557 176.094 -0.044 0.000 1.034 14 V CA 0.496 62.762 62.300 -0.057 0.000 1.045 14 V CB -0.041 31.733 31.823 -0.081 0.000 0.974 14 V HN 0.339 nan 8.190 nan 0.000 0.480 15 Q N 3.836 123.612 119.800 -0.039 0.000 2.527 15 Q HA 0.798 5.138 4.340 0.000 0.000 0.280 15 Q C -0.608 175.376 176.000 -0.026 0.000 0.977 15 Q CA -0.784 55.002 55.803 -0.028 0.000 0.837 15 Q CB 2.424 31.148 28.738 -0.023 0.000 1.454 15 Q HN 0.828 nan 8.270 nan 0.000 0.387 16 G N 0.683 109.471 108.800 -0.019 0.000 2.430 16 G HA2 0.583 4.543 3.960 0.000 0.000 0.300 16 G HA3 0.583 4.543 3.960 0.000 0.000 0.300 16 G C -1.823 173.063 174.900 -0.023 0.000 1.330 16 G CA -0.818 44.268 45.100 -0.023 0.000 0.813 16 G HN 0.563 nan 8.290 nan 0.000 0.487 17 I N 0.728 121.273 120.570 -0.042 0.000 2.499 17 I HA 0.444 4.614 4.170 0.000 0.000 0.288 17 I C -0.940 175.101 176.117 -0.126 0.000 1.048 17 I CA -0.822 60.440 61.300 -0.064 0.000 1.062 17 I CB 2.032 39.992 38.000 -0.066 0.000 1.238 17 I HN 0.174 nan 8.210 nan 0.000 0.426 18 I N 5.311 125.791 120.570 -0.149 0.000 2.569 18 I HA 0.450 4.620 4.170 0.000 0.000 0.296 18 I C -0.459 175.377 176.117 -0.468 0.000 1.028 18 I CA -0.679 60.434 61.300 -0.311 0.000 1.082 18 I CB 1.949 39.831 38.000 -0.197 0.000 1.264 18 I HN 0.544 nan 8.210 nan 0.000 0.429 19 N N 4.570 122.737 118.700 -0.889 0.000 2.335 19 N HA 0.641 5.381 4.740 0.000 0.000 0.304 19 N C -1.428 173.484 175.510 -0.996 0.000 1.135 19 N CA -0.331 52.143 53.050 -0.961 0.000 0.817 19 N CB 2.626 40.096 38.487 -1.696 0.000 1.294 19 N HN 0.224 nan 8.380 nan 0.000 0.497 20 F N 0.131 119.878 119.950 -0.338 0.000 2.565 20 F HA 0.411 4.938 4.527 0.000 0.000 0.313 20 F C 0.290 176.151 175.800 0.102 0.000 1.091 20 F CA -0.734 57.234 58.000 -0.054 0.000 0.915 20 F CB 2.181 41.170 39.000 -0.017 0.000 1.208 20 F HN 0.324 nan 8.300 nan 0.000 0.453 21 E N 2.072 122.532 120.200 0.433 0.000 2.304 21 E HA 0.290 4.640 4.350 0.000 0.000 0.277 21 E C -1.828 174.924 176.600 0.254 0.000 0.898 21 E CA -0.650 55.961 56.400 0.352 0.000 0.764 21 E CB 2.013 31.983 29.700 0.449 0.000 1.216 21 E HN 0.745 nan 8.360 nan 0.000 0.419 22 Q N 4.908 124.814 119.800 0.178 0.000 2.533 22 Q HA 0.261 4.601 4.340 0.000 0.000 0.251 22 Q C -0.252 175.806 176.000 0.096 0.000 0.966 22 Q CA -0.352 55.530 55.803 0.132 0.000 0.714 22 Q CB 0.938 29.746 28.738 0.117 0.000 1.284 22 Q HN 0.542 nan 8.270 nan 0.000 0.478 23 K N 1.512 121.963 120.400 0.084 0.000 2.362 23 K HA -0.024 4.296 4.320 0.000 0.000 0.200 23 K C -0.307 176.322 176.600 0.048 0.000 1.046 23 K CA 0.954 57.278 56.287 0.061 0.000 0.952 23 K CB 0.347 32.876 32.500 0.048 0.000 0.753 23 K HN 0.537 nan 8.250 nan 0.000 0.466 24 E N -0.508 119.721 120.200 0.048 0.000 2.292 24 E HA 0.068 4.418 4.350 0.000 0.000 0.272 24 E C -0.112 176.510 176.600 0.037 0.000 0.881 24 E CA -0.275 56.147 56.400 0.037 0.000 0.754 24 E CB 1.986 31.705 29.700 0.031 0.000 1.201 24 E HN -0.147 nan 8.360 nan 0.000 0.425 25 S N 2.712 118.429 115.700 0.028 0.000 2.393 25 S HA -0.233 4.237 4.470 0.000 0.000 0.234 25 S C 1.195 175.809 174.600 0.022 0.000 1.064 25 S CA 2.522 60.735 58.200 0.023 0.000 1.088 25 S CB -0.172 63.037 63.200 0.014 0.000 0.939 25 S HN 0.684 nan 8.310 nan 0.000 0.448 26 N N 0.545 119.256 118.700 0.019 0.000 2.238 26 N HA 0.260 5.000 4.740 0.000 0.000 0.222 26 N C 0.380 175.908 175.510 0.028 0.000 1.133 26 N CA 0.332 53.391 53.050 0.016 0.000 0.854 26 N CB -0.267 38.224 38.487 0.005 0.000 1.041 26 N HN 0.386 nan 8.380 nan 0.000 0.510 27 G N 0.693 109.517 108.800 0.039 0.000 2.537 27 G HA2 0.556 4.516 3.960 0.000 0.000 0.297 27 G HA3 0.556 4.516 3.960 0.000 0.000 0.297 27 G C -2.797 172.142 174.900 0.066 0.000 1.310 27 G CA -1.256 43.873 45.100 0.048 0.000 1.027 27 G HN 0.084 nan 8.290 nan 0.000 0.505 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.723 176.647 177.300 0.117 0.000 1.252 28 P CA -0.499 62.656 63.100 0.092 0.000 0.802 28 P CB 1.332 33.081 31.700 0.080 0.000 1.035 29 V N 1.988 121.992 119.914 0.150 0.000 2.417 29 V HA 0.290 4.410 4.120 0.000 0.000 0.291 29 V C 0.254 176.482 176.094 0.223 0.000 1.024 29 V CA -0.584 61.837 62.300 0.201 0.000 0.861 29 V CB 1.223 33.190 31.823 0.239 0.000 0.985 29 V HN 0.404 nan 8.190 nan 0.000 0.436 30 K N 3.211 123.765 120.400 0.256 0.000 2.201 30 K HA 0.647 4.967 4.320 0.000 0.000 0.278 30 K C -0.753 176.066 176.600 0.365 0.000 1.027 30 K CA -0.421 56.035 56.287 0.282 0.000 0.909 30 K CB 2.053 34.707 32.500 0.256 0.000 1.062 30 K HN 0.545 nan 8.250 nan 0.000 0.465 31 V N 3.940 124.010 119.914 0.260 0.000 2.483 31 V HA 0.754 4.874 4.120 0.000 0.000 0.297 31 V C -1.822 174.352 176.094 0.134 0.000 1.027 31 V CA -0.417 61.874 62.300 -0.014 0.000 0.855 31 V CB 0.476 32.161 31.823 -0.231 0.000 0.995 31 V HN 0.929 nan 8.190 nan 0.000 0.424 32 W N 4.629 125.825 121.300 -0.173 0.000 3.075 32 W HA 1.015 5.675 4.660 0.000 0.000 0.334 32 W C -0.318 176.136 176.519 -0.109 0.000 1.243 32 W CA -0.270 57.009 57.345 -0.110 0.000 1.170 32 W CB 0.941 30.361 29.460 -0.066 0.000 1.452 32 W HN 1.345 nan 8.180 nan 0.000 0.572 33 G N 0.717 109.484 108.800 -0.055 0.000 2.356 33 G HA2 0.526 4.487 3.960 0.000 0.000 0.266 33 G HA3 0.526 4.487 3.960 0.000 0.000 0.266 33 G C -1.079 173.797 174.900 -0.041 0.000 1.312 33 G CA -0.171 44.855 45.100 -0.123 0.000 0.922 33 G HN 1.783 nan 8.290 nan 0.000 0.480 34 S N -1.336 114.329 115.700 -0.057 0.000 2.579 34 S HA 0.831 5.302 4.470 0.000 0.000 0.272 34 S C -1.176 173.390 174.600 -0.056 0.000 1.141 34 S CA -0.766 57.404 58.200 -0.050 0.000 0.843 34 S CB 1.931 65.120 63.200 -0.019 0.000 1.122 34 S HN 1.106 nan 8.310 nan 0.000 0.468 35 I N 1.660 122.193 120.570 -0.063 0.000 2.582 35 I HA 0.536 4.706 4.170 0.000 0.000 0.292 35 I C -0.383 175.702 176.117 -0.052 0.000 1.066 35 I CA -0.773 60.493 61.300 -0.057 0.000 1.053 35 I CB 2.405 40.360 38.000 -0.074 0.000 1.241 35 I HN 0.917 nan 8.210 nan 0.000 0.421 36 K N 2.682 123.056 120.400 -0.045 0.000 2.346 36 K HA 0.833 5.153 4.320 0.000 0.000 0.238 36 K C 0.529 177.101 176.600 -0.047 0.000 1.039 36 K CA -0.421 55.843 56.287 -0.039 0.000 0.861 36 K CB 1.906 34.391 32.500 -0.025 0.000 1.278 36 K HN 0.743 nan 8.250 nan 0.000 0.460 37 G N -0.222 108.555 108.800 -0.038 0.000 2.143 37 G HA2 -0.184 3.776 3.960 0.000 0.000 0.249 37 G HA3 -0.184 3.776 3.960 0.000 0.000 0.249 37 G C -0.548 174.319 174.900 -0.056 0.000 0.981 37 G CA 0.076 45.153 45.100 -0.039 0.000 0.665 37 G HN 0.269 nan 8.290 nan 0.000 0.528 38 L N 1.770 122.950 121.223 -0.071 0.000 2.379 38 L HA 0.662 5.002 4.340 0.000 0.000 0.269 38 L C 1.530 178.410 176.870 0.017 0.000 1.084 38 L CA -0.043 54.728 54.840 -0.114 0.000 0.802 38 L CB 1.080 43.027 42.059 -0.187 0.000 1.175 38 L HN 0.427 nan 8.230 nan 0.000 0.448 39 T N -0.547 114.075 114.554 0.112 0.000 2.913 39 T HA 0.217 4.568 4.350 0.000 0.000 0.297 39 T C 0.206 175.034 174.700 0.213 0.000 1.029 39 T CA -0.772 61.421 62.100 0.154 0.000 1.104 39 T CB 0.482 69.448 68.868 0.163 0.000 0.964 39 T HN 0.601 nan 8.240 nan 0.000 0.532 40 E N 0.938 121.199 120.200 0.102 0.000 2.452 40 E HA 0.403 4.753 4.350 0.000 0.000 0.261 40 E C 0.697 177.317 176.600 0.034 0.000 0.987 40 E CA 0.648 57.088 56.400 0.068 0.000 0.926 40 E CB -0.524 29.194 29.700 0.030 0.000 0.934 40 E HN 1.162 nan 8.360 nan 0.000 0.452 41 G N 2.156 110.961 108.800 0.009 0.000 2.331 41 G HA2 -0.079 3.881 3.960 0.000 0.000 0.479 41 G HA3 -0.079 3.881 3.960 0.000 0.000 0.479 41 G C -1.552 173.255 174.900 -0.154 0.000 1.262 41 G CA -0.649 44.400 45.100 -0.085 0.000 1.029 41 G HN 0.482 nan 8.290 nan 0.000 0.487 42 L N 1.822 122.909 121.223 -0.227 0.000 2.349 42 L HA 0.605 4.945 4.340 0.000 0.000 0.275 42 L C 0.217 176.845 176.870 -0.402 0.000 1.115 42 L CA -0.219 54.502 54.840 -0.199 0.000 0.820 42 L CB 0.757 42.746 42.059 -0.115 0.000 1.135 42 L HN 0.603 nan 8.230 nan 0.000 0.445 43 H N 2.034 121.121 119.070 0.028 0.000 2.782 43 H HA 0.343 4.900 4.556 0.000 0.000 0.347 43 H C 0.104 175.507 175.328 0.125 0.000 1.038 43 H CA -0.740 55.351 56.048 0.072 0.000 1.255 43 H CB 1.780 31.581 29.762 0.065 0.000 1.623 43 H HN 0.722 nan 8.280 nan 0.000 0.525 44 G N 1.799 110.759 108.800 0.266 0.000 2.414 44 G HA2 0.138 4.098 3.960 0.000 0.000 0.236 44 G HA3 0.138 4.098 3.960 0.000 0.000 0.236 44 G C -0.878 174.306 174.900 0.472 0.000 1.293 44 G CA 0.133 45.385 45.100 0.252 0.000 0.869 44 G HN 0.374 nan 8.290 nan 0.000 0.556 45 F N 3.177 123.247 119.950 0.201 0.000 2.577 45 F HA 0.583 5.110 4.527 0.000 0.000 0.344 45 F C 0.194 176.118 175.800 0.206 0.000 1.145 45 F CA -1.161 56.961 58.000 0.204 0.000 0.996 45 F CB 1.085 40.161 39.000 0.127 0.000 1.248 45 F HN 0.475 nan 8.300 nan 0.000 0.447 46 R N 3.507 124.072 120.500 0.108 0.000 2.836 46 R HA 0.733 5.073 4.340 0.000 0.000 0.269 46 R C -1.725 174.611 176.300 0.060 0.000 1.010 46 R CA -1.368 54.766 56.100 0.057 0.000 0.930 46 R CB 2.452 32.827 30.300 0.125 0.000 1.218 46 R HN 0.256 nan 8.270 nan 0.000 0.473 47 V N 2.562 122.489 119.914 0.022 0.000 2.370 47 V HA 0.262 4.382 4.120 0.000 0.000 0.279 47 V C 0.066 176.186 176.094 0.043 0.000 1.029 47 V CA -0.450 61.876 62.300 0.043 0.000 0.870 47 V CB 0.937 32.762 31.823 0.004 0.000 0.984 47 V HN 0.586 nan 8.190 nan 0.000 0.451 48 H N 2.621 121.691 119.070 0.000 0.000 2.496 48 H HA 0.247 4.803 4.556 0.000 0.000 0.342 48 H C 0.842 176.086 175.328 -0.141 0.000 1.170 48 H CA -0.442 55.608 56.048 0.003 0.000 1.274 48 H CB 2.212 31.990 29.762 0.027 0.000 1.538 48 H HN 0.739 nan 8.280 nan 0.000 0.542 49 E N 1.524 121.619 120.200 -0.175 0.000 2.097 49 E HA -0.137 4.213 4.350 0.000 0.000 0.196 49 E C -0.478 175.720 176.600 -0.670 0.000 1.000 49 E CA 1.230 57.312 56.400 -0.529 0.000 0.804 49 E CB 0.233 29.387 29.700 -0.910 0.000 0.740 49 E HN 0.238 nan 8.360 nan 0.000 0.454 50 F N -0.991 118.977 119.950 0.030 0.000 2.480 50 F HA 0.439 4.966 4.527 0.000 0.000 0.329 50 F C 0.923 176.707 175.800 -0.027 0.000 1.091 50 F CA -0.903 57.091 58.000 -0.009 0.000 0.972 50 F CB 1.787 40.791 39.000 0.008 0.000 1.150 50 F HN -0.166 nan 8.300 nan 0.000 0.467 51 G N 1.097 109.984 108.800 0.145 0.000 3.741 51 G HA2 0.109 4.069 3.960 0.000 0.000 0.263 51 G HA3 0.109 4.069 3.960 0.000 0.000 0.263 51 G C -0.817 174.119 174.900 0.059 0.000 1.175 51 G CA -0.139 44.990 45.100 0.050 0.000 1.642 51 G HN 0.495 nan 8.290 nan 0.000 0.644 52 D N 0.245 120.702 120.400 0.096 0.000 2.381 52 D HA 0.129 4.769 4.640 0.000 0.000 0.235 52 D C -0.003 176.316 176.300 0.032 0.000 1.068 52 D CA -0.534 53.497 54.000 0.051 0.000 0.832 52 D CB 0.801 41.628 40.800 0.045 0.000 1.101 52 D HN 0.229 nan 8.370 nan 0.000 0.515 53 N N 2.579 121.284 118.700 0.007 0.000 2.282 53 N HA -0.047 4.693 4.740 0.000 0.000 0.240 53 N C 1.031 176.536 175.510 -0.008 0.000 1.182 53 N CA 0.022 53.069 53.050 -0.004 0.000 0.874 53 N CB 0.544 39.025 38.487 -0.010 0.000 1.126 53 N HN 0.412 nan 8.380 nan 0.000 0.516 54 T N -2.496 112.053 114.554 -0.009 0.000 2.881 54 T HA -0.007 4.343 4.350 0.000 0.000 0.270 54 T C 1.052 175.745 174.700 -0.012 0.000 1.068 54 T CA 0.892 62.984 62.100 -0.014 0.000 1.131 54 T CB -0.010 68.846 68.868 -0.020 0.000 0.871 54 T HN 0.170 nan 8.240 nan 0.000 0.479 55 A N 0.595 123.410 122.820 -0.009 0.000 3.214 55 A HA 0.740 5.060 4.320 0.000 0.000 0.304 55 A C 1.050 178.629 177.584 -0.009 0.000 0.969 55 A CA -0.116 51.917 52.037 -0.007 0.000 0.986 55 A CB -0.604 18.394 19.000 -0.003 0.000 1.073 55 A HN 1.188 nan 8.150 nan 0.000 0.487 56 G N -0.646 108.146 108.800 -0.015 0.000 2.641 56 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 56 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 56 G C 0.949 175.830 174.900 -0.032 0.000 1.315 56 G CA -0.080 45.006 45.100 -0.023 0.000 0.907 56 G HN 0.967 nan 8.290 nan 0.000 0.572 57 c N 0.257 118.825 118.600 -0.053 0.000 2.472 57 c HA 0.125 4.695 4.570 0.000 0.000 0.278 57 c C 3.049 177.094 174.090 -0.075 0.000 1.447 57 c CA 1.577 57.853 56.329 -0.087 0.000 1.773 57 c CB -1.691 40.735 42.510 -0.140 0.000 1.793 57 c HN 0.834 nan 8.230 nan 0.000 0.544 58 T N 1.498 116.032 114.554 -0.033 0.000 2.788 58 T HA -0.133 4.218 4.350 0.000 0.000 0.268 58 T C 1.864 176.587 174.700 0.038 0.000 1.044 58 T CA 1.968 64.069 62.100 0.002 0.000 1.139 58 T CB -0.279 68.596 68.868 0.013 0.000 0.867 58 T HN 0.696 nan 8.240 nan 0.000 0.454 59 S N 1.775 117.496 115.700 0.035 0.000 2.547 59 S HA 0.133 4.603 4.470 0.000 0.000 0.235 59 S C 2.326 177.017 174.600 0.151 0.000 0.980 59 S CA 0.519 58.761 58.200 0.070 0.000 0.941 59 S CB -0.386 62.833 63.200 0.032 0.000 0.763 59 S HN 0.565 nan 8.310 nan 0.000 0.532 60 A N 1.499 124.386 122.820 0.110 0.000 2.121 60 A HA 0.430 4.750 4.320 0.000 0.000 0.218 60 A C 1.600 179.347 177.584 0.272 0.000 1.154 60 A CA 0.883 53.014 52.037 0.155 0.000 0.679 60 A CB -1.169 17.829 19.000 -0.003 0.000 0.795 60 A HN 1.000 nan 8.150 nan 0.000 0.458 61 G N -1.328 107.643 108.800 0.284 0.000 2.593 61 G HA2 -0.157 3.803 3.960 0.000 0.000 0.237 61 G HA3 -0.157 3.803 3.960 0.000 0.000 0.237 61 G C -2.597 172.498 174.900 0.324 0.000 1.312 61 G CA -0.266 45.030 45.100 0.326 0.000 0.896 61 G HN 0.423 nan 8.290 nan 0.000 0.574 62 P HA 0.260 nan 4.420 nan 0.000 0.275 62 P C -0.044 177.329 177.300 0.121 0.000 1.270 62 P CA 0.057 63.298 63.100 0.236 0.000 0.791 62 P CB 0.116 31.872 31.700 0.092 0.000 1.089 63 H N -0.710 118.251 119.070 -0.182 0.000 2.615 63 H HA 0.208 4.764 4.556 0.000 0.000 0.363 63 H C -0.399 174.857 175.328 -0.121 0.000 1.148 63 H CA -0.908 54.918 56.048 -0.371 0.000 1.401 63 H CB -0.454 29.132 29.762 -0.294 0.000 1.461 63 H HN 0.210 nan 8.280 nan 0.000 0.588 64 F N 2.371 122.150 119.950 -0.285 0.000 2.541 64 F HA 0.157 4.684 4.527 0.000 0.000 0.378 64 F C -0.267 175.345 175.800 -0.312 0.000 1.068 64 F CA -0.248 57.578 58.000 -0.290 0.000 1.199 64 F CB -0.180 38.694 39.000 -0.211 0.000 1.091 64 F HN 0.713 nan 8.300 nan 0.000 0.555 65 N N 6.642 124.938 118.700 -0.673 0.000 2.827 65 N HA 0.363 5.103 4.740 0.000 0.000 0.240 65 N C -2.762 172.396 175.510 -0.586 0.000 1.352 65 N CA -1.019 51.595 53.050 -0.727 0.000 0.760 65 N CB 0.800 38.889 38.487 -0.664 0.000 1.426 65 N HN 0.243 nan 8.380 nan 0.000 0.561 66 P HA 0.329 nan 4.420 nan 0.000 0.333 66 P C 0.206 177.374 177.300 -0.219 0.000 1.343 66 P CA -0.615 62.278 63.100 -0.344 0.000 0.761 66 P CB 0.305 31.824 31.700 -0.302 0.000 1.701 80 H N 0.724 119.771 119.070 -0.038 0.000 2.580 80 H HA 0.170 4.726 4.556 0.000 0.000 0.322 80 H C 1.106 176.351 175.328 -0.138 0.000 1.082 80 H CA -0.744 55.256 56.048 -0.081 0.000 1.383 80 H CB 2.059 31.859 29.762 0.063 0.000 1.450 80 H HN 0.331 nan 8.280 nan 0.000 0.505 81 V N 3.375 123.164 119.914 -0.209 0.000 2.277 81 V HA -0.312 3.808 4.120 0.000 0.000 0.253 81 V C 2.388 178.439 176.094 -0.071 0.000 1.067 81 V CA 2.401 64.518 62.300 -0.305 0.000 1.047 81 V CB -0.764 30.585 31.823 -0.790 0.000 0.649 81 V HN 1.081 nan 8.190 nan 0.000 0.447 82 G N -0.577 108.220 108.800 -0.004 0.000 2.679 82 G HA2 -0.097 3.864 3.960 0.000 0.000 0.212 82 G HA3 -0.097 3.864 3.960 0.000 0.000 0.212 82 G C 0.291 175.230 174.900 0.064 0.000 1.137 82 G CA 0.084 45.252 45.100 0.113 0.000 0.787 82 G HN 0.499 nan 8.290 nan 0.000 0.534 83 D N 0.602 121.037 120.400 0.059 0.000 2.344 83 D HA 0.174 4.814 4.640 0.000 0.000 0.253 83 D C 1.035 177.371 176.300 0.061 0.000 1.255 83 D CA 0.045 54.063 54.000 0.030 0.000 0.894 83 D CB 1.499 42.288 40.800 -0.018 0.000 1.067 83 D HN 0.094 nan 8.370 nan 0.000 0.492 84 L N 1.666 122.945 121.223 0.094 0.000 2.667 84 L HA 0.227 4.567 4.340 0.000 0.000 0.232 84 L C 1.511 178.508 176.870 0.211 0.000 1.138 84 L CA -0.106 54.834 54.840 0.167 0.000 0.921 84 L CB -0.126 42.058 42.059 0.208 0.000 1.180 84 L HN 0.620 nan 8.230 nan 0.000 0.487 85 G N 0.679 109.568 108.800 0.149 0.000 2.545 85 G HA2 -0.222 3.738 3.960 0.000 0.000 0.240 85 G HA3 -0.222 3.738 3.960 0.000 0.000 0.240 85 G C -0.448 174.549 174.900 0.162 0.000 1.172 85 G CA -0.482 44.691 45.100 0.122 0.000 0.949 85 G HN 0.228 nan 8.290 nan 0.000 0.574 86 N N -0.406 118.370 118.700 0.127 0.000 2.405 86 N HA 0.666 5.406 4.740 0.000 0.000 0.285 86 N C -0.462 175.061 175.510 0.022 0.000 1.262 86 N CA 0.246 53.359 53.050 0.106 0.000 0.773 86 N CB 2.485 40.999 38.487 0.045 0.000 1.490 86 N HN 1.348 nan 8.380 nan 0.000 0.486 87 V N -1.925 117.972 119.914 -0.027 0.000 2.769 87 V HA 0.736 4.856 4.120 0.000 0.000 0.312 87 V C -0.172 175.908 176.094 -0.022 0.000 1.061 87 V CA -0.519 61.693 62.300 -0.147 0.000 0.931 87 V CB 1.597 33.198 31.823 -0.369 0.000 1.010 87 V HN 0.585 nan 8.190 nan 0.000 0.433 88 T N 3.089 117.624 114.554 -0.031 0.000 2.779 88 T HA 0.774 5.124 4.350 0.000 0.000 0.280 88 T C 0.033 174.747 174.700 0.023 0.000 0.987 88 T CA 0.035 62.138 62.100 0.006 0.000 0.966 88 T CB 1.355 70.215 68.868 -0.013 0.000 0.933 88 T HN 1.335 nan 8.240 nan 0.000 0.442 89 A N 3.424 126.290 122.820 0.077 0.000 2.290 89 A HA 0.622 4.942 4.320 0.000 0.000 0.310 89 A C 0.349 177.956 177.584 0.038 0.000 1.202 89 A CA -0.925 51.151 52.037 0.066 0.000 0.837 89 A CB 0.191 19.267 19.000 0.127 0.000 1.139 89 A HN 0.892 nan 8.150 nan 0.000 0.509 90 D N 1.652 122.063 120.400 0.018 0.000 2.356 90 D HA 0.057 4.697 4.640 0.000 0.000 0.258 90 D C 1.177 177.486 176.300 0.015 0.000 1.279 90 D CA 0.047 54.054 54.000 0.011 0.000 1.016 90 D CB 0.368 41.170 40.800 0.004 0.000 1.107 90 D HN 0.543 nan 8.370 nan 0.000 0.544 91 K N -1.179 119.227 120.400 0.010 0.000 2.280 91 K HA -0.142 4.178 4.320 0.000 0.000 0.202 91 K C 0.270 176.876 176.600 0.011 0.000 1.047 91 K CA 1.228 57.522 56.287 0.010 0.000 0.942 91 K CB -0.205 32.298 32.500 0.006 0.000 0.739 91 K HN 0.243 nan 8.250 nan 0.000 0.457 92 D N 0.505 120.910 120.400 0.008 0.000 2.340 92 D HA 0.059 4.699 4.640 0.000 0.000 0.220 92 D C 0.835 177.138 176.300 0.006 0.000 1.039 92 D CA 0.873 54.876 54.000 0.006 0.000 0.866 92 D CB 0.697 41.498 40.800 0.002 0.000 0.913 92 D HN 0.546 nan 8.370 nan 0.000 0.523 93 G N 0.568 109.375 108.800 0.012 0.000 2.143 93 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 93 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 93 G C 0.279 175.177 174.900 -0.003 0.000 0.981 93 G CA 0.177 45.283 45.100 0.011 0.000 0.665 93 G HN 0.282 nan 8.290 nan 0.000 0.528 94 V N 0.482 120.394 119.914 -0.002 0.000 2.435 94 V HA 0.814 4.934 4.120 0.000 0.000 0.290 94 V C 0.506 176.592 176.094 -0.013 0.000 1.030 94 V CA -0.176 62.117 62.300 -0.012 0.000 0.881 94 V CB 1.753 33.571 31.823 -0.010 0.000 0.983 94 V HN 1.180 nan 8.190 nan 0.000 0.445 95 A N 3.174 125.975 122.820 -0.031 0.000 2.304 95 A HA 0.664 4.984 4.320 0.000 0.000 0.314 95 A C -0.748 176.802 177.584 -0.058 0.000 1.187 95 A CA -0.510 51.500 52.037 -0.044 0.000 0.810 95 A CB 0.672 19.631 19.000 -0.068 0.000 1.183 95 A HN 0.810 nan 8.150 nan 0.000 0.487 96 D N 1.506 121.880 120.400 -0.043 0.000 2.280 96 D HA 0.478 5.118 4.640 0.000 0.000 0.243 96 D C -0.506 175.764 176.300 -0.049 0.000 1.129 96 D CA 0.399 54.382 54.000 -0.029 0.000 0.848 96 D CB 1.397 42.193 40.800 -0.007 0.000 1.107 96 D HN 0.223 nan 8.370 nan 0.000 0.471 97 V N 2.369 122.252 119.914 -0.052 0.000 2.435 97 V HA 0.646 4.766 4.120 0.000 0.000 0.290 97 V C -0.154 175.961 176.094 0.036 0.000 1.030 97 V CA -0.527 61.727 62.300 -0.078 0.000 0.881 97 V CB 1.672 33.373 31.823 -0.203 0.000 0.983 97 V HN 0.532 nan 8.190 nan 0.000 0.445 98 S N 5.345 121.067 115.700 0.037 0.000 2.653 98 S HA 0.728 5.198 4.470 0.000 0.000 0.268 98 S C -1.199 173.446 174.600 0.074 0.000 1.153 98 S CA -0.341 57.917 58.200 0.097 0.000 1.036 98 S CB 0.365 63.602 63.200 0.062 0.000 1.103 98 S HN 0.563 nan 8.310 nan 0.000 0.466 99 I N 2.667 123.304 120.570 0.111 0.000 3.074 99 I HA 0.563 4.733 4.170 0.000 0.000 0.310 99 I C -0.691 175.502 176.117 0.127 0.000 1.153 99 I CA -0.755 60.611 61.300 0.109 0.000 0.993 99 I CB 2.523 40.608 38.000 0.142 0.000 1.237 99 I HN 0.573 nan 8.210 nan 0.000 0.443 100 E N 3.008 123.276 120.200 0.113 0.000 2.260 100 E HA 0.280 4.630 4.350 0.000 0.000 0.266 100 E C -1.977 174.692 176.600 0.115 0.000 0.887 100 E CA -0.516 55.953 56.400 0.114 0.000 0.777 100 E CB 1.729 31.478 29.700 0.081 0.000 1.205 100 E HN 0.522 nan 8.360 nan 0.000 0.414 101 D N 2.377 122.858 120.400 0.136 0.000 2.780 101 D HA 0.187 4.827 4.640 0.000 0.000 0.242 101 D C -0.352 176.024 176.300 0.126 0.000 1.135 101 D CA -0.461 53.617 54.000 0.130 0.000 0.859 101 D CB 1.908 42.800 40.800 0.152 0.000 1.530 101 D HN 0.427 nan 8.370 nan 0.000 0.493 102 S N 1.340 117.105 115.700 0.108 0.000 2.602 102 S HA 0.153 4.623 4.470 0.000 0.000 0.240 102 S C 1.191 175.865 174.600 0.123 0.000 0.992 102 S CA -0.312 57.951 58.200 0.105 0.000 0.971 102 S CB 0.593 63.841 63.200 0.080 0.000 0.855 102 S HN 0.277 nan 8.310 nan 0.000 0.481 103 V N 2.042 122.038 119.914 0.137 0.000 2.581 103 V HA 0.270 4.390 4.120 0.000 0.000 0.240 103 V C 1.232 177.470 176.094 0.240 0.000 1.054 103 V CA 0.388 62.792 62.300 0.174 0.000 1.076 103 V CB -0.304 31.573 31.823 0.090 0.000 0.748 103 V HN 0.693 nan 8.190 nan 0.000 0.474 104 I N -0.996 119.677 120.570 0.173 0.000 2.938 104 I HA 0.480 4.650 4.170 0.000 0.000 0.285 104 I C 0.132 176.371 176.117 0.203 0.000 1.182 104 I CA 0.549 61.966 61.300 0.195 0.000 1.388 104 I CB 0.779 38.881 38.000 0.170 0.000 1.390 104 I HN 0.131 nan 8.210 nan 0.000 0.600 105 S N 2.653 118.465 115.700 0.187 0.000 2.607 105 S HA 0.545 5.016 4.470 0.000 0.000 0.273 105 S C -0.053 174.577 174.600 0.049 0.000 1.148 105 S CA -0.882 57.394 58.200 0.127 0.000 0.833 105 S CB 1.657 64.936 63.200 0.131 0.000 1.130 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.385 123.625 121.223 0.028 0.000 2.653 106 L HA 0.352 4.693 4.340 0.000 0.000 0.231 106 L C 0.301 177.164 176.870 -0.012 0.000 1.153 106 L CA -0.010 54.816 54.840 -0.023 0.000 0.933 106 L CB -0.119 41.937 42.059 -0.006 0.000 1.175 106 L HN 0.695 nan 8.230 nan 0.000 0.473 107 S N -2.025 113.683 115.700 0.013 0.000 2.611 107 S HA 0.786 5.257 4.470 0.000 0.000 0.268 107 S C -0.106 174.510 174.600 0.027 0.000 1.156 107 S CA -0.197 58.011 58.200 0.012 0.000 0.817 107 S CB 1.937 65.143 63.200 0.010 0.000 1.122 107 S HN 0.312 nan 8.310 nan 0.000 0.466 108 G N 1.305 110.116 108.800 0.019 0.000 2.642 108 G HA2 -0.167 3.793 3.960 0.000 0.000 0.231 108 G HA3 -0.167 3.793 3.960 0.000 0.000 0.231 108 G C -0.054 174.875 174.900 0.049 0.000 1.338 108 G CA 0.431 45.540 45.100 0.015 0.000 0.883 108 G HN 0.834 nan 8.290 nan 0.000 0.570 109 D N -0.264 120.151 120.400 0.025 0.000 2.221 109 D HA -0.055 4.585 4.640 0.000 0.000 0.204 109 D C 1.621 178.108 176.300 0.313 0.000 0.982 109 D CA 1.686 55.745 54.000 0.098 0.000 0.857 109 D CB -0.185 40.623 40.800 0.013 0.000 0.934 109 D HN 0.671 nan 8.370 nan 0.000 0.475 110 H N -0.953 118.193 119.070 0.126 0.000 2.520 110 H HA 0.183 4.739 4.556 0.000 0.000 0.284 110 H C 0.393 175.878 175.328 0.261 0.000 1.037 110 H CA -0.831 55.359 56.048 0.237 0.000 1.168 110 H CB 0.394 30.232 29.762 0.127 0.000 1.497 110 H HN 0.013 nan 8.280 nan 0.000 0.547 111 C N 2.668 122.106 119.300 0.230 0.000 2.592 111 C HA -0.017 4.443 4.460 0.000 0.000 0.408 111 C C 1.965 176.862 174.990 -0.156 0.000 1.436 111 C CA -0.097 58.942 59.018 0.036 0.000 1.595 111 C CB -1.535 26.204 27.740 -0.001 0.000 2.487 111 C HN 0.671 nan 8.230 nan 0.000 0.610 112 I N 4.508 124.938 120.570 -0.234 0.000 3.928 112 I HA 0.382 4.552 4.170 0.000 0.000 0.335 112 I C 0.383 176.263 176.117 -0.394 0.000 1.325 112 I CA -0.163 60.869 61.300 -0.446 0.000 1.107 112 I CB -0.383 37.392 38.000 -0.375 0.000 1.014 112 I HN 0.461 nan 8.210 nan 0.000 0.400 113 I N 3.104 123.501 120.570 -0.289 0.000 2.496 113 I HA 0.302 4.472 4.170 0.000 0.000 0.285 113 I C 1.417 177.418 176.117 -0.193 0.000 1.080 113 I CA 0.979 62.137 61.300 -0.236 0.000 1.404 113 I CB 1.005 38.906 38.000 -0.165 0.000 1.403 113 I HN 0.518 nan 8.210 nan 0.000 0.539 114 G N 5.036 113.738 108.800 -0.163 0.000 2.175 114 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 114 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 114 G C 0.385 175.211 174.900 -0.124 0.000 0.982 114 G CA -0.372 44.659 45.100 -0.115 0.000 0.641 114 G HN 0.574 nan 8.290 nan 0.000 0.527 115 R N -0.352 120.029 120.500 -0.198 0.000 2.810 115 R HA 0.707 5.047 4.340 0.000 0.000 0.245 115 R C -0.459 175.759 176.300 -0.137 0.000 1.168 115 R CA -0.315 55.662 56.100 -0.204 0.000 1.096 115 R CB 0.769 30.831 30.300 -0.397 0.000 1.259 115 R HN 0.113 nan 8.270 nan 0.000 0.518 116 T N 1.472 115.975 114.554 -0.084 0.000 2.824 116 T HA 0.343 4.693 4.350 0.000 0.000 0.280 116 T C -0.989 173.705 174.700 -0.009 0.000 0.995 116 T CA -0.589 61.489 62.100 -0.036 0.000 1.009 116 T CB 1.178 70.040 68.868 -0.009 0.000 0.955 116 T HN 0.148 nan 8.240 nan 0.000 0.452 117 L N 4.705 125.917 121.223 -0.019 0.000 2.309 117 L HA 0.764 5.104 4.340 0.000 0.000 0.282 117 L C -1.086 175.765 176.870 -0.032 0.000 1.036 117 L CA -0.284 54.542 54.840 -0.024 0.000 0.806 117 L CB 1.072 43.135 42.059 0.007 0.000 1.220 117 L HN 0.435 nan 8.230 nan 0.000 0.429 118 V N 5.141 125.042 119.914 -0.022 0.000 2.789 118 V HA 0.533 4.653 4.120 0.000 0.000 0.311 118 V C -0.799 175.297 176.094 0.003 0.000 1.073 118 V CA -0.838 61.401 62.300 -0.101 0.000 0.921 118 V CB 1.980 33.582 31.823 -0.368 0.000 1.009 118 V HN 0.569 nan 8.190 nan 0.000 0.426 119 V N 4.312 124.217 119.914 -0.016 0.000 2.417 119 V HA 0.559 4.679 4.120 0.000 0.000 0.291 119 V C -0.345 175.734 176.094 -0.025 0.000 1.024 119 V CA -0.189 62.202 62.300 0.152 0.000 0.861 119 V CB 1.172 33.084 31.823 0.149 0.000 0.985 119 V HN 0.924 nan 8.190 nan 0.000 0.436 120 H N 3.925 123.091 119.070 0.159 0.000 2.488 120 H HA 0.254 4.810 4.556 0.000 0.000 0.347 120 H C 0.723 176.167 175.328 0.192 0.000 1.174 120 H CA 0.236 56.365 56.048 0.135 0.000 1.307 120 H CB 1.985 31.829 29.762 0.137 0.000 1.517 120 H HN 0.858 nan 8.280 nan 0.000 0.554 121 E N 1.973 122.335 120.200 0.271 0.000 2.058 121 E HA -0.121 4.229 4.350 0.000 0.000 0.194 121 E C -0.307 176.489 176.600 0.326 0.000 0.997 121 E CA 1.180 57.735 56.400 0.258 0.000 0.801 121 E CB 0.317 30.107 29.700 0.150 0.000 0.746 121 E HN 0.438 nan 8.360 nan 0.000 0.450 122 K N -0.039 120.487 120.400 0.210 0.000 2.166 122 K HA 0.514 4.835 4.320 0.000 0.000 0.245 122 K C -0.586 176.041 176.600 0.044 0.000 0.967 122 K CA -0.484 55.851 56.287 0.081 0.000 0.863 122 K CB 1.730 34.254 32.500 0.040 0.000 1.107 122 K HN 0.119 nan 8.250 nan 0.000 0.436 123 A N 1.140 123.932 122.820 -0.046 0.000 2.406 123 A HA 0.015 4.335 4.320 0.000 0.000 0.243 123 A C -0.259 177.306 177.584 -0.031 0.000 1.082 123 A CA 0.022 52.032 52.037 -0.045 0.000 0.786 123 A CB 0.170 19.124 19.000 -0.078 0.000 1.029 123 A HN 0.729 nan 8.150 nan 0.000 0.495 124 D N 0.143 120.528 120.400 -0.025 0.000 2.198 124 D HA 0.148 4.788 4.640 0.000 0.000 0.245 124 D C 0.722 176.991 176.300 -0.051 0.000 1.079 124 D CA -0.262 53.706 54.000 -0.053 0.000 0.854 124 D CB 1.424 42.198 40.800 -0.043 0.000 1.148 124 D HN 0.578 nan 8.370 nan 0.000 0.456 125 D N 3.134 123.493 120.400 -0.067 0.000 2.116 125 D HA -0.199 4.442 4.640 0.000 0.000 0.193 125 D C 1.401 177.671 176.300 -0.051 0.000 0.998 125 D CA 1.679 55.644 54.000 -0.059 0.000 0.836 125 D CB 0.025 40.782 40.800 -0.071 0.000 0.951 125 D HN 0.549 nan 8.370 nan 0.000 0.449 126 L N -2.926 118.261 121.223 -0.060 0.000 4.937 126 L HA -0.261 4.079 4.340 0.000 0.000 0.422 126 L C 1.171 178.013 176.870 -0.047 0.000 1.059 126 L CA 0.110 54.922 54.840 -0.047 0.000 1.111 126 L CB -1.575 40.468 42.059 -0.026 0.000 2.033 126 L HN 0.411 nan 8.230 nan 0.000 0.708 127 G N -0.212 108.554 108.800 -0.056 0.000 2.153 127 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 127 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 127 G C 0.478 175.359 174.900 -0.031 0.000 0.994 127 G CA 0.755 45.827 45.100 -0.046 0.000 0.698 127 G HN 0.425 nan 8.290 nan 0.000 0.521 128 K N -0.069 120.314 120.400 -0.029 0.000 2.934 128 K HA 0.350 4.671 4.320 0.000 0.000 0.210 128 K C 1.703 178.290 176.600 -0.022 0.000 1.122 128 K CA 0.178 56.453 56.287 -0.021 0.000 1.033 128 K CB 0.930 33.419 32.500 -0.017 0.000 0.779 128 K HN 0.263 nan 8.250 nan 0.000 0.459 129 G N 0.416 109.200 108.800 -0.026 0.000 2.650 129 G HA2 0.040 4.000 3.960 0.000 0.000 0.214 129 G HA3 0.040 4.000 3.960 0.000 0.000 0.214 129 G C 1.057 175.945 174.900 -0.020 0.000 1.136 129 G CA 0.769 45.854 45.100 -0.025 0.000 0.789 129 G HN 0.477 nan 8.290 nan 0.000 0.536 130 G N -0.531 108.259 108.800 -0.017 0.000 2.254 130 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 130 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 130 G C 0.164 175.057 174.900 -0.012 0.000 1.003 130 G CA 0.241 45.333 45.100 -0.013 0.000 0.622 130 G HN 0.716 nan 8.290 nan 0.000 0.507 131 N N 1.541 120.232 118.700 -0.014 0.000 2.400 131 N HA 0.527 5.267 4.740 0.000 0.000 0.288 131 N C 0.627 176.130 175.510 -0.012 0.000 1.024 131 N CA 0.104 53.146 53.050 -0.012 0.000 0.894 131 N CB 1.024 39.503 38.487 -0.012 0.000 1.173 131 N HN 0.588 nan 8.380 nan 0.000 0.487 141 G N -1.719 107.114 108.800 0.056 0.000 2.619 141 G HA2 0.527 4.487 3.960 0.000 0.000 0.686 141 G HA3 0.527 4.487 3.960 0.000 0.000 0.686 141 G C -0.150 174.823 174.900 0.121 0.000 1.256 141 G CA 0.404 45.557 45.100 0.088 0.000 0.826 141 G HN 2.440 nan 8.290 nan 0.000 0.619 142 S N -0.440 115.332 115.700 0.120 0.000 2.664 142 S HA 0.822 5.293 4.470 0.000 0.000 0.304 142 S C 0.130 174.774 174.600 0.074 0.000 1.099 142 S CA -0.796 57.459 58.200 0.092 0.000 1.003 142 S CB 1.865 65.094 63.200 0.048 0.000 1.092 142 S HN 0.855 nan 8.310 nan 0.000 0.525 143 R N 1.455 121.942 120.500 -0.021 0.000 2.210 143 R HA 0.322 4.662 4.340 0.000 0.000 0.338 143 R C 0.609 176.836 176.300 -0.122 0.000 1.062 143 R CA -0.276 55.716 56.100 -0.180 0.000 0.902 143 R CB 0.218 30.378 30.300 -0.234 0.000 1.050 143 R HN 0.627 nan 8.270 nan 0.000 0.461 144 L N 1.522 122.676 121.223 -0.115 0.000 2.095 144 L HA 0.098 4.438 4.340 0.000 0.000 0.204 144 L C 0.911 177.731 176.870 -0.084 0.000 1.080 144 L CA 0.825 55.617 54.840 -0.080 0.000 0.759 144 L CB -0.097 41.911 42.059 -0.085 0.000 0.914 144 L HN 0.641 nan 8.230 nan 0.000 0.439 145 A N -1.359 121.401 122.820 -0.100 0.000 2.608 145 A HA 0.602 4.922 4.320 0.000 0.000 0.292 145 A C -1.171 176.362 177.584 -0.084 0.000 1.066 145 A CA -0.437 51.554 52.037 -0.076 0.000 0.676 145 A CB 1.203 20.172 19.000 -0.051 0.000 1.277 145 A HN 0.265 nan 8.150 nan 0.000 0.413 146 c N -1.225 117.336 118.600 -0.064 0.000 3.295 146 c HA 1.056 5.626 4.570 0.000 0.000 0.341 146 c C 0.066 174.136 174.090 -0.033 0.000 1.418 146 c CA -0.108 56.185 56.329 -0.061 0.000 1.240 146 c CB 1.175 43.621 42.510 -0.106 0.000 1.562 146 c HN 2.577 nan 8.230 nan 0.000 0.457 147 G N -0.271 108.515 108.800 -0.023 0.000 2.632 147 G HA2 0.613 4.573 3.960 0.000 0.000 0.292 147 G HA3 0.613 4.573 3.960 0.000 0.000 0.292 147 G C -1.668 173.222 174.900 -0.017 0.000 1.465 147 G CA -0.437 44.654 45.100 -0.014 0.000 0.824 147 G HN 1.271 nan 8.290 nan 0.000 0.509 148 V N 1.188 121.090 119.914 -0.021 0.000 2.649 148 V HA 0.317 4.437 4.120 0.000 0.000 0.292 148 V C 0.531 176.599 176.094 -0.043 0.000 1.055 148 V CA -0.332 61.947 62.300 -0.035 0.000 1.023 148 V CB 1.414 33.218 31.823 -0.031 0.000 0.992 148 V HN 0.544 nan 8.190 nan 0.000 0.480 149 I N 4.191 124.708 120.570 -0.088 0.000 2.322 149 I HA 0.406 4.576 4.170 0.000 0.000 0.292 149 I C 0.938 176.981 176.117 -0.125 0.000 1.060 149 I CA 0.449 61.671 61.300 -0.130 0.000 1.309 149 I CB 0.615 38.440 38.000 -0.291 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.492 150 G N 6.564 115.321 108.800 -0.073 0.000 2.441 150 G HA2 0.651 4.611 3.960 0.000 0.000 0.334 150 G HA3 0.651 4.611 3.960 0.000 0.000 0.334 150 G C -0.321 174.549 174.900 -0.049 0.000 1.161 150 G CA -0.829 44.236 45.100 -0.058 0.000 0.935 150 G HN 0.474 nan 8.290 nan 0.000 0.488 151 I N 1.274 121.820 120.570 -0.040 0.000 2.598 151 I HA 0.282 4.452 4.170 0.000 0.000 0.284 151 I C 0.963 177.079 176.117 -0.002 0.000 1.140 151 I CA 0.116 61.403 61.300 -0.023 0.000 1.420 151 I CB 0.843 38.832 38.000 -0.019 0.000 1.387 151 I HN 0.479 nan 8.210 nan 0.000 0.553 152 A N 6.479 129.308 122.820 0.015 0.000 2.299 152 A HA 0.482 4.803 4.320 0.000 0.000 0.332 152 A C -0.278 177.327 177.584 0.035 0.000 1.131 152 A CA -0.554 51.499 52.037 0.027 0.000 0.844 152 A CB 1.304 20.328 19.000 0.039 0.000 1.251 152 A HN 0.732 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.039 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481