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 1sda_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEXSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 T N -2.161 112.406 114.554 0.021 0.000 3.010 2 T HA 0.444 4.793 4.350 -0.002 0.000 0.257 2 T C 0.318 175.051 174.700 0.055 0.000 1.020 2 T CA 0.513 62.633 62.100 0.034 0.000 0.938 2 T CB -0.124 68.763 68.868 0.031 0.000 1.049 2 T HN 0.582 nan 8.240 nan 0.000 0.522 3 K N 0.388 120.823 120.400 0.059 0.000 2.498 3 K HA 0.779 5.098 4.320 -0.002 0.000 0.254 3 K C -1.522 175.134 176.600 0.093 0.000 0.933 3 K CA -0.747 55.597 56.287 0.095 0.000 0.806 3 K CB 2.635 35.189 32.500 0.089 0.000 1.301 3 K HN 0.244 nan 8.250 nan 0.000 0.432 4 A N 1.274 124.190 122.820 0.160 0.000 2.564 4 A HA 0.873 5.192 4.320 -0.002 0.000 0.288 4 A C -1.696 176.052 177.584 0.274 0.000 1.164 4 A CA -0.693 51.429 52.037 0.141 0.000 0.712 4 A CB 2.006 21.008 19.000 0.002 0.000 1.303 4 A HN 0.402 nan 8.150 nan 0.000 0.418 5 V N -1.206 118.833 119.914 0.208 0.000 3.178 5 V HA 0.688 4.808 4.120 -0.002 0.000 0.302 5 V C -1.656 174.518 176.094 0.134 0.000 1.262 5 V CA -0.232 62.151 62.300 0.138 0.000 1.030 5 V CB 1.833 33.661 31.823 0.008 0.000 1.074 5 V HN 1.807 nan 8.190 nan 0.000 0.438 6 C N 5.194 124.533 119.300 0.065 0.000 2.599 6 C HA 0.705 5.164 4.460 -0.002 0.000 0.354 6 C C -0.857 174.130 174.990 -0.006 0.000 1.092 6 C CA -0.365 58.704 59.018 0.086 0.000 1.280 6 C CB 0.521 28.417 27.740 0.261 0.000 1.829 6 C HN 0.836 nan 8.230 nan 0.000 0.454 7 V N 7.803 127.713 119.914 -0.008 0.000 2.368 7 V HA 0.286 4.405 4.120 -0.002 0.000 0.266 7 V C 0.288 176.379 176.094 -0.004 0.000 1.045 7 V CA -0.094 62.196 62.300 -0.017 0.000 0.899 7 V CB 0.979 32.793 31.823 -0.015 0.000 1.006 7 V HN 0.731 nan 8.190 nan 0.000 0.470 8 L N 5.624 126.847 121.223 0.000 0.000 2.315 8 L HA 0.466 4.805 4.340 -0.002 0.000 0.283 8 L C 0.123 176.987 176.870 -0.010 0.000 1.089 8 L CA 0.083 54.923 54.840 0.001 0.000 0.833 8 L CB 0.563 42.634 42.059 0.020 0.000 1.170 8 L HN 0.566 nan 8.230 nan 0.000 0.442 9 K N 1.526 121.916 120.400 -0.017 0.000 2.443 9 K HA 0.851 5.170 4.320 -0.002 0.000 0.251 9 K C -0.349 176.236 176.600 -0.025 0.000 0.972 9 K CA -0.423 55.853 56.287 -0.018 0.000 0.833 9 K CB 2.481 34.972 32.500 -0.015 0.000 1.317 9 K HN 0.589 nan 8.250 nan 0.000 0.441 10 G N 0.229 109.014 108.800 -0.024 0.000 2.731 10 G HA2 0.225 4.184 3.960 -0.002 0.000 0.309 10 G HA3 0.225 4.184 3.960 -0.002 0.000 0.309 10 G C -1.637 173.253 174.900 -0.018 0.000 1.273 10 G CA -0.812 44.273 45.100 -0.025 0.000 0.798 10 G HN 0.664 nan 8.290 nan 0.000 0.509 11 D N -0.341 120.050 120.400 -0.015 0.000 2.522 11 D HA 0.554 5.193 4.640 -0.002 0.000 0.218 11 D C 0.491 176.786 176.300 -0.009 0.000 1.149 11 D CA 0.006 54.000 54.000 -0.010 0.000 0.981 11 D CB 0.942 41.738 40.800 -0.007 0.000 1.041 11 D HN 0.782 nan 8.370 nan 0.000 0.518 12 G N 1.493 110.287 108.800 -0.011 0.000 2.489 12 G HA2 0.378 4.337 3.960 -0.002 0.000 0.305 12 G HA3 0.378 4.337 3.960 -0.002 0.000 0.305 12 G C -2.029 172.864 174.900 -0.011 0.000 1.311 12 G CA -0.949 44.145 45.100 -0.010 0.000 0.813 12 G HN 0.122 nan 8.290 nan 0.000 0.480 13 P HA 0.118 nan 4.420 nan 0.000 0.222 13 P C 0.681 177.969 177.300 -0.020 0.000 1.153 13 P CA 0.396 63.488 63.100 -0.013 0.000 0.798 13 P CB 0.087 31.781 31.700 -0.010 0.000 0.796 14 V N 2.240 122.136 119.914 -0.029 0.000 2.585 14 V HA 0.166 4.285 4.120 -0.002 0.000 0.296 14 V C 0.398 176.473 176.094 -0.032 0.000 1.035 14 V CA 0.280 62.555 62.300 -0.042 0.000 1.084 14 V CB -0.220 31.565 31.823 -0.063 0.000 0.953 14 V HN 0.404 nan 8.190 nan 0.000 0.483 15 Q N 3.495 123.277 119.800 -0.029 0.000 2.578 15 Q HA 0.813 5.152 4.340 -0.002 0.000 0.284 15 Q C -0.736 175.255 176.000 -0.016 0.000 0.960 15 Q CA -0.478 55.313 55.803 -0.019 0.000 0.809 15 Q CB 2.159 30.889 28.738 -0.014 0.000 1.462 15 Q HN 0.996 nan 8.270 nan 0.000 0.392 16 G N 0.039 108.834 108.800 -0.008 0.000 2.489 16 G HA2 0.577 4.536 3.960 -0.002 0.000 0.291 16 G HA3 0.577 4.536 3.960 -0.002 0.000 0.291 16 G C -1.583 173.311 174.900 -0.010 0.000 1.487 16 G CA -0.503 44.594 45.100 -0.005 0.000 0.795 16 G HN 0.572 nan 8.290 nan 0.000 0.513 17 T N 1.409 115.950 114.554 -0.022 0.000 2.881 17 T HA 0.558 4.907 4.350 -0.002 0.000 0.291 17 T C -0.423 174.165 174.700 -0.186 0.000 0.990 17 T CA -0.413 61.628 62.100 -0.098 0.000 0.976 17 T CB 1.057 69.877 68.868 -0.080 0.000 0.970 17 T HN 0.427 nan 8.240 nan 0.000 0.438 18 I N 3.484 123.895 120.570 -0.264 0.000 2.404 18 I HA 0.419 4.588 4.170 -0.002 0.000 0.293 18 I C -0.257 175.520 176.117 -0.567 0.000 0.992 18 I CA -0.788 60.327 61.300 -0.308 0.000 1.149 18 I CB 1.381 39.273 38.000 -0.181 0.000 1.315 18 I HN 0.689 nan 8.210 nan 0.000 0.446 19 H N 5.659 124.509 119.070 -0.366 0.000 2.489 19 H HA 0.622 5.177 4.556 -0.001 0.000 0.343 19 H C -1.112 173.992 175.328 -0.373 0.000 1.086 19 H CA -0.254 55.661 56.048 -0.221 0.000 1.198 19 H CB 1.514 31.219 29.762 -0.094 0.000 1.490 19 H HN 0.274 nan 8.280 nan 0.000 0.504 20 F N 0.694 120.719 119.950 0.126 0.000 2.532 20 F HA 0.435 4.961 4.527 -0.002 0.000 0.321 20 F C 0.123 175.968 175.800 0.076 0.000 1.089 20 F CA -0.789 57.264 58.000 0.087 0.000 0.926 20 F CB 2.053 41.083 39.000 0.050 0.000 1.168 20 F HN 0.473 nan 8.300 nan 0.000 0.459 21 E N 1.240 121.581 120.200 0.235 0.000 2.308 21 E HA 0.700 5.049 4.350 -0.002 0.000 0.275 21 E C -1.461 175.210 176.600 0.119 0.000 0.890 21 E CA -0.993 55.496 56.400 0.147 0.000 0.754 21 E CB 1.897 31.657 29.700 0.100 0.000 1.207 21 E HN 0.785 nan 8.360 nan 0.000 0.426 22 A N 4.282 127.155 122.820 0.089 0.000 2.454 22 A HA 0.334 4.653 4.320 -0.002 0.000 0.260 22 A C -0.460 177.157 177.584 0.054 0.000 1.106 22 A CA -0.012 52.065 52.037 0.066 0.000 0.780 22 A CB 0.324 19.353 19.000 0.048 0.000 1.044 22 A HN 0.344 nan 8.150 nan 0.000 0.498 23 K N 2.523 122.953 120.400 0.051 0.000 2.626 23 K HA 0.470 4.789 4.320 -0.002 0.000 0.223 23 K C 0.738 177.359 176.600 0.034 0.000 0.992 23 K CA 0.567 56.878 56.287 0.040 0.000 1.024 23 K CB 0.808 33.331 32.500 0.040 0.000 1.225 23 K HN 1.530 nan 8.250 nan 0.000 0.498 24 G N 3.043 111.860 108.800 0.028 0.000 2.566 24 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.280 24 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.280 24 G C 0.052 174.968 174.900 0.027 0.000 1.225 24 G CA 0.138 45.252 45.100 0.024 0.000 0.966 24 G HN 0.522 nan 8.290 nan 0.000 0.560 25 D N 1.827 122.241 120.400 0.025 0.000 2.504 25 D HA 0.421 5.060 4.640 -0.002 0.000 0.243 25 D C 1.113 177.433 176.300 0.032 0.000 1.203 25 D CA 1.256 55.271 54.000 0.026 0.000 0.847 25 D CB -0.180 40.632 40.800 0.021 0.000 0.973 25 D HN 0.791 nan 8.370 nan 0.000 0.490 26 T N -3.870 110.707 114.554 0.039 0.000 2.896 26 T HA 0.602 4.951 4.350 -0.002 0.000 0.297 26 T C -0.595 174.143 174.700 0.065 0.000 1.108 26 T CA -0.861 61.269 62.100 0.050 0.000 1.004 26 T CB 1.834 70.730 68.868 0.046 0.000 1.159 26 T HN -0.251 nan 8.240 nan 0.000 0.499 27 V N 2.125 122.091 119.914 0.086 0.000 2.398 27 V HA 0.544 4.663 4.120 -0.002 0.000 0.286 27 V C -0.020 176.150 176.094 0.127 0.000 1.026 27 V CA -0.801 61.572 62.300 0.122 0.000 0.868 27 V CB 1.451 33.372 31.823 0.163 0.000 0.982 27 V HN 0.888 nan 8.190 nan 0.000 0.443 28 V N 5.586 125.569 119.914 0.115 0.000 2.439 28 V HA 0.471 4.590 4.120 -0.002 0.000 0.282 28 V C -0.086 176.066 176.094 0.097 0.000 1.039 28 V CA -0.434 61.919 62.300 0.089 0.000 0.913 28 V CB 1.724 33.581 31.823 0.057 0.000 0.983 28 V HN 0.623 nan 8.190 nan 0.000 0.460 29 V N 4.101 124.051 119.914 0.060 0.000 2.444 29 V HA 0.624 4.743 4.120 -0.002 0.000 0.294 29 V C -0.009 176.048 176.094 -0.062 0.000 1.022 29 V CA -0.169 62.108 62.300 -0.038 0.000 0.850 29 V CB 1.858 33.714 31.823 0.055 0.000 0.992 29 V HN 0.988 nan 8.190 nan 0.000 0.426 30 T N 2.694 117.190 114.554 -0.097 0.000 2.896 30 T HA 0.937 5.286 4.350 -0.002 0.000 0.297 30 T C 0.083 174.784 174.700 0.001 0.000 1.108 30 T CA 0.056 62.127 62.100 -0.049 0.000 1.004 30 T CB 2.134 70.978 68.868 -0.040 0.000 1.159 30 T HN 1.281 nan 8.240 nan 0.000 0.499 31 G N 1.016 109.816 108.800 0.000 0.000 2.345 31 G HA2 0.487 4.446 3.960 -0.002 0.000 0.285 31 G HA3 0.487 4.446 3.960 -0.002 0.000 0.285 31 G C -1.437 173.452 174.900 -0.019 0.000 1.297 31 G CA -0.118 45.023 45.100 0.069 0.000 0.875 31 G HN 1.277 nan 8.290 nan 0.000 0.506 32 S N -1.293 114.400 115.700 -0.011 0.000 2.579 32 S HA 0.850 5.319 4.470 -0.002 0.000 0.272 32 S C -0.926 173.646 174.600 -0.046 0.000 1.141 32 S CA -0.851 57.321 58.200 -0.047 0.000 0.843 32 S CB 2.046 65.229 63.200 -0.029 0.000 1.122 32 S HN 0.976 nan 8.310 nan 0.000 0.468 33 I N 1.432 121.962 120.570 -0.067 0.000 2.785 33 I HA 0.703 4.872 4.170 -0.002 0.000 0.302 33 I C -0.368 175.717 176.117 -0.052 0.000 1.069 33 I CA -0.708 60.557 61.300 -0.058 0.000 1.045 33 I CB 2.699 40.647 38.000 -0.086 0.000 1.236 33 I HN 1.011 nan 8.210 nan 0.000 0.429 34 T N -0.944 113.583 114.554 -0.045 0.000 2.864 34 T HA 0.683 5.032 4.350 -0.002 0.000 0.299 34 T C 0.335 175.010 174.700 -0.042 0.000 1.166 34 T CA -0.043 62.035 62.100 -0.037 0.000 1.007 34 T CB 1.927 70.781 68.868 -0.023 0.000 1.219 34 T HN 1.150 nan 8.240 nan 0.000 0.506 35 G N 0.289 109.069 108.800 -0.033 0.000 2.194 35 G HA2 -0.168 3.792 3.960 -0.002 0.000 0.236 35 G HA3 -0.168 3.792 3.960 -0.002 0.000 0.236 35 G C -0.089 174.788 174.900 -0.037 0.000 0.987 35 G CA -0.053 45.029 45.100 -0.030 0.000 0.635 35 G HN 0.902 nan 8.290 nan 0.000 0.520 36 L N 1.978 123.166 121.223 -0.059 0.000 2.453 36 L HA 0.553 4.892 4.340 -0.002 0.000 0.261 36 L C 1.640 178.545 176.870 0.059 0.000 1.179 36 L CA -0.037 54.757 54.840 -0.078 0.000 0.813 36 L CB 0.762 42.698 42.059 -0.206 0.000 1.110 36 L HN 0.376 nan 8.230 nan 0.000 0.466 37 T N -1.709 112.950 114.554 0.175 0.000 2.828 37 T HA 0.260 4.609 4.350 -0.002 0.000 0.290 37 T C -0.094 174.734 174.700 0.215 0.000 1.019 37 T CA -0.975 61.228 62.100 0.173 0.000 1.031 37 T CB 0.744 69.700 68.868 0.146 0.000 1.001 37 T HN 0.654 nan 8.240 nan 0.000 0.531 38 E N 0.392 120.650 120.200 0.097 0.000 2.371 38 E HA 0.530 4.879 4.350 -0.002 0.000 0.257 38 E C 0.880 177.488 176.600 0.012 0.000 1.134 38 E CA -0.798 55.639 56.400 0.062 0.000 0.919 38 E CB -0.099 29.619 29.700 0.030 0.000 1.025 38 E HN 1.200 nan 8.360 nan 0.000 0.438 39 G N 1.159 109.961 108.800 0.004 0.000 2.593 39 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.237 39 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.237 39 G C -1.085 173.771 174.900 -0.072 0.000 1.312 39 G CA -0.059 45.018 45.100 -0.039 0.000 0.896 39 G HN 0.670 nan 8.290 nan 0.000 0.574 40 D N 0.991 121.310 120.400 -0.135 0.000 2.210 40 D HA 0.676 5.315 4.640 -0.002 0.000 0.249 40 D C 0.195 176.351 176.300 -0.241 0.000 1.062 40 D CA 0.178 54.120 54.000 -0.098 0.000 0.891 40 D CB 0.619 41.395 40.800 -0.041 0.000 1.186 40 D HN 0.445 nan 8.370 nan 0.000 0.432 41 H N -0.027 119.068 119.070 0.042 0.000 2.771 41 H HA 0.412 4.968 4.556 -0.001 0.000 0.361 41 H C 0.282 175.666 175.328 0.093 0.000 1.108 41 H CA -0.822 55.269 56.048 0.072 0.000 1.201 41 H CB 1.869 31.671 29.762 0.067 0.000 1.681 41 H HN 0.444 nan 8.280 nan 0.000 0.534 42 G N 1.184 110.118 108.800 0.223 0.000 2.491 42 G HA2 0.230 4.189 3.960 -0.002 0.000 0.242 42 G HA3 0.230 4.189 3.960 -0.002 0.000 0.242 42 G C -1.000 173.947 174.900 0.078 0.000 1.266 42 G CA 0.055 45.192 45.100 0.061 0.000 0.844 42 G HN 0.389 nan 8.290 nan 0.000 0.571 43 F N 2.389 122.152 119.950 -0.311 0.000 2.949 43 F HA 0.404 4.930 4.527 -0.001 0.000 0.376 43 F C -0.360 175.423 175.800 -0.027 0.000 1.205 43 F CA -0.934 57.001 58.000 -0.109 0.000 1.155 43 F CB 0.672 39.672 39.000 -0.000 0.000 1.495 43 F HN 0.606 nan 8.300 nan 0.000 0.551 44 H N 2.467 121.529 119.070 -0.014 0.000 2.679 44 H HA 0.703 5.258 4.556 -0.002 0.000 0.367 44 H C -0.961 174.331 175.328 -0.061 0.000 1.162 44 H CA -1.614 54.392 56.048 -0.070 0.000 1.181 44 H CB 2.187 31.856 29.762 -0.155 0.000 1.693 44 H HN 0.136 nan 8.280 nan 0.000 0.538 45 V N 2.805 122.751 119.914 0.054 0.000 2.385 45 V HA 0.103 4.222 4.120 -0.002 0.000 0.269 45 V C 0.241 176.385 176.094 0.085 0.000 1.043 45 V CA -0.404 61.926 62.300 0.051 0.000 0.906 45 V CB 0.028 31.856 31.823 0.008 0.000 0.995 45 V HN 0.732 nan 8.190 nan 0.000 0.467 46 H N 2.793 121.883 119.070 0.032 0.000 2.525 46 H HA 0.248 4.803 4.556 -0.002 0.000 0.340 46 H C 0.621 175.915 175.328 -0.056 0.000 1.168 46 H CA -0.451 55.638 56.048 0.067 0.000 1.247 46 H CB 2.455 32.276 29.762 0.098 0.000 1.568 46 H HN 0.666 nan 8.280 nan 0.000 0.536 47 Q N 1.550 121.307 119.800 -0.071 0.000 2.119 47 Q HA -0.046 4.293 4.340 -0.002 0.000 0.201 47 Q C -0.523 175.179 176.000 -0.496 0.000 0.972 47 Q CA 1.269 56.853 55.803 -0.364 0.000 0.847 47 Q CB 0.348 28.679 28.738 -0.679 0.000 0.903 47 Q HN 0.292 nan 8.270 nan 0.000 0.433 48 F N -0.820 119.156 119.950 0.042 0.000 2.458 48 F HA 0.410 4.936 4.527 -0.001 0.000 0.336 48 F C 0.838 176.630 175.800 -0.012 0.000 1.114 48 F CA -1.181 56.822 58.000 0.005 0.000 0.987 48 F CB 1.667 40.679 39.000 0.020 0.000 1.130 48 F HN -0.083 nan 8.300 nan 0.000 0.458 49 G N 1.483 110.377 108.800 0.157 0.000 3.452 49 G HA2 0.000 3.959 3.960 -0.002 0.000 0.258 49 G HA3 0.000 3.959 3.960 -0.002 0.000 0.258 49 G C -0.429 174.510 174.900 0.066 0.000 1.305 49 G CA -0.105 45.034 45.100 0.064 0.000 1.514 49 G HN 0.480 nan 8.290 nan 0.000 0.593 50 D N 0.133 120.593 120.400 0.100 0.000 2.412 50 D HA 0.123 4.762 4.640 -0.002 0.000 0.224 50 D C 0.442 176.761 176.300 0.031 0.000 1.093 50 D CA -0.569 53.460 54.000 0.048 0.000 0.850 50 D CB 0.718 41.537 40.800 0.031 0.000 1.046 50 D HN 0.112 nan 8.370 nan 0.000 0.507 51 N N 1.483 120.189 118.700 0.010 0.000 2.235 51 N HA -0.036 4.703 4.740 -0.002 0.000 0.209 51 N C 1.524 177.031 175.510 -0.005 0.000 1.122 51 N CA 0.320 53.371 53.050 0.002 0.000 0.845 51 N CB 0.464 38.949 38.487 -0.003 0.000 1.004 51 N HN 0.392 nan 8.380 nan 0.000 0.499 52 T N -2.071 112.478 114.554 -0.007 0.000 2.788 52 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 52 T C 1.009 175.703 174.700 -0.010 0.000 1.044 52 T CA 1.113 63.205 62.100 -0.012 0.000 1.139 52 T CB -0.085 68.771 68.868 -0.020 0.000 0.867 52 T HN 0.212 nan 8.240 nan 0.000 0.454 53 Q N 1.449 121.245 119.800 -0.006 0.000 2.302 53 Q HA 0.483 4.822 4.340 -0.002 0.000 0.332 53 Q C 1.138 177.135 176.000 -0.004 0.000 0.913 53 Q CA -0.219 55.582 55.803 -0.004 0.000 1.098 53 Q CB 0.648 29.386 28.738 -0.001 0.000 1.236 53 Q HN 0.662 nan 8.270 nan 0.000 0.436 54 G N 0.671 109.466 108.800 -0.007 0.000 2.574 54 G HA2 -0.383 3.577 3.960 -0.002 0.000 0.286 54 G HA3 -0.383 3.577 3.960 -0.002 0.000 0.286 54 G C 0.832 175.722 174.900 -0.017 0.000 1.212 54 G CA 0.110 45.202 45.100 -0.013 0.000 0.979 54 G HN 0.484 nan 8.290 nan 0.000 0.557 55 c N 0.520 119.101 118.600 -0.032 0.000 2.448 55 c HA 0.155 4.724 4.570 -0.002 0.000 0.280 55 c C 3.147 177.214 174.090 -0.038 0.000 1.398 55 c CA 1.776 58.071 56.329 -0.058 0.000 1.774 55 c CB -1.540 40.912 42.510 -0.098 0.000 1.888 55 c HN 0.826 nan 8.230 nan 0.000 0.519 56 T N 1.749 116.297 114.554 -0.010 0.000 2.720 56 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 56 T C 1.802 176.529 174.700 0.045 0.000 1.037 56 T CA 2.061 64.171 62.100 0.016 0.000 1.144 56 T CB -0.343 68.535 68.868 0.017 0.000 0.864 56 T HN 0.727 nan 8.240 nan 0.000 0.444 57 S N 1.451 117.175 115.700 0.040 0.000 2.607 57 S HA 0.310 4.779 4.470 -0.002 0.000 0.224 57 S C 2.189 176.869 174.600 0.134 0.000 0.969 57 S CA 0.374 58.610 58.200 0.061 0.000 0.927 57 S CB -0.319 62.895 63.200 0.022 0.000 0.772 57 S HN 0.523 nan 8.310 nan 0.000 0.533 58 A N 1.660 124.557 122.820 0.129 0.000 2.015 58 A HA 0.467 4.786 4.320 -0.002 0.000 0.219 58 A C 1.610 179.382 177.584 0.314 0.000 1.163 58 A CA 0.909 53.060 52.037 0.191 0.000 0.646 58 A CB -1.094 17.951 19.000 0.074 0.000 0.806 58 A HN 1.245 nan 8.150 nan 0.000 0.448 59 G N -1.469 107.510 108.800 0.298 0.000 2.568 59 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.222 59 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.222 59 G C -2.835 172.246 174.900 0.301 0.000 1.321 59 G CA -0.285 45.004 45.100 0.314 0.000 0.893 59 G HN 0.491 nan 8.290 nan 0.000 0.569 60 P HA 0.365 nan 4.420 nan 0.000 0.302 60 P C -0.013 177.138 177.300 -0.249 0.000 1.307 60 P CA -0.490 62.569 63.100 -0.068 0.000 0.754 60 P CB 0.175 31.787 31.700 -0.147 0.000 1.298 61 H N -1.546 117.194 119.070 -0.548 0.000 2.790 61 H HA 0.071 4.626 4.556 -0.002 0.000 0.358 61 H C -0.102 175.012 175.328 -0.356 0.000 1.103 61 H CA -0.645 55.048 56.048 -0.592 0.000 1.426 61 H CB 0.015 29.448 29.762 -0.549 0.000 1.424 61 H HN 0.271 nan 8.280 nan 0.000 0.599 62 F N 3.354 123.172 119.950 -0.220 0.000 2.533 62 F HA 0.001 4.527 4.527 -0.001 0.000 0.378 62 F C 0.222 175.935 175.800 -0.146 0.000 1.070 62 F CA -0.425 57.458 58.000 -0.196 0.000 1.172 62 F CB -0.122 38.789 39.000 -0.148 0.000 1.085 62 F HN 0.497 nan 8.300 nan 0.000 0.552 63 N N 7.801 126.168 118.700 -0.556 0.000 2.639 63 N HA 0.247 4.986 4.740 -0.002 0.000 0.265 63 N C -2.249 173.034 175.510 -0.379 0.000 1.689 63 N CA -1.206 51.595 53.050 -0.415 0.000 0.813 63 N CB 0.396 38.690 38.487 -0.323 0.000 1.353 63 N HN 0.267 nan 8.380 nan 0.000 0.510 64 P HA 0.006 nan 4.420 nan 0.000 0.226 64 P C 0.633 177.828 177.300 -0.176 0.000 1.153 64 P CA 0.663 63.575 63.100 -0.313 0.000 0.777 64 P CB 0.524 32.021 31.700 -0.339 0.000 0.794 65 L N -0.983 120.137 121.223 -0.173 0.000 2.769 65 L HA 0.211 4.550 4.340 -0.002 0.000 0.240 65 L C 0.335 177.168 176.870 -0.062 0.000 1.163 65 L CA -0.190 54.592 54.840 -0.097 0.000 0.962 65 L CB -0.458 41.546 42.059 -0.091 0.000 1.258 65 L HN -0.218 nan 8.230 nan 0.000 0.513 66 S N 0.767 116.431 115.700 -0.060 0.000 3.550 66 S HA -0.137 4.332 4.470 -0.002 0.000 0.372 66 S C 0.262 174.867 174.600 0.008 0.000 0.966 66 S CA 0.829 59.015 58.200 -0.023 0.000 1.229 66 S CB -1.224 61.962 63.200 -0.023 0.000 0.917 66 S HN 0.329 nan 8.310 nan 0.000 0.496 67 K N 1.145 121.569 120.400 0.040 0.000 2.123 67 K HA 0.474 4.793 4.320 -0.002 0.000 0.248 67 K C 0.474 177.116 176.600 0.070 0.000 0.969 67 K CA -0.988 55.314 56.287 0.025 0.000 0.882 67 K CB 0.945 33.431 32.500 -0.023 0.000 1.080 67 K HN 0.439 nan 8.250 nan 0.000 0.441 68 K N -0.388 120.003 120.400 -0.016 0.000 2.138 68 K HA 0.133 4.453 4.320 -0.002 0.000 0.251 68 K C -0.014 176.396 176.600 -0.317 0.000 1.015 68 K CA -0.165 56.103 56.287 -0.032 0.000 0.917 68 K CB 0.188 32.678 32.500 -0.017 0.000 1.021 68 K HN 0.484 nan 8.250 nan 0.000 0.485 69 H N -1.068 117.711 119.070 -0.485 0.000 2.790 69 H HA 0.419 4.974 4.556 -0.002 0.000 0.358 69 H C 0.142 175.260 175.328 -0.349 0.000 1.103 69 H CA 1.401 57.008 56.048 -0.735 0.000 1.426 69 H CB 0.615 30.235 29.762 -0.237 0.000 1.424 69 H HN 0.829 nan 8.280 nan 0.000 0.599 70 G N 1.501 109.845 108.800 -0.760 0.000 2.749 70 G HA2 0.490 4.449 3.960 -0.002 0.000 0.300 70 G HA3 0.490 4.449 3.960 -0.002 0.000 0.300 70 G C -0.547 174.062 174.900 -0.484 0.000 1.352 70 G CA -0.522 44.309 45.100 -0.450 0.000 0.789 70 G HN 0.887 nan 8.290 nan 0.000 0.509 71 G N -0.850 107.817 108.800 -0.222 0.000 2.477 71 G HA2 0.577 4.536 3.960 -0.002 0.000 0.304 71 G HA3 0.577 4.536 3.960 -0.002 0.000 0.304 71 G C -1.046 173.797 174.900 -0.095 0.000 1.175 71 G CA -1.042 43.983 45.100 -0.124 0.000 0.907 71 G HN 0.362 nan 8.290 nan 0.000 0.509 72 P HA -0.030 nan 4.420 nan 0.000 0.231 72 P C 0.911 178.200 177.300 -0.017 0.000 1.158 72 P CA 0.983 64.073 63.100 -0.015 0.000 0.763 72 P CB 0.360 32.080 31.700 0.033 0.000 0.805 73 K N -0.931 119.456 120.400 -0.022 0.000 2.356 73 K HA 0.068 4.387 4.320 -0.002 0.000 0.195 73 K C 0.421 177.003 176.600 -0.030 0.000 1.037 73 K CA -0.038 56.238 56.287 -0.018 0.000 1.014 73 K CB 0.067 32.561 32.500 -0.010 0.000 0.815 73 K HN 0.148 nan 8.250 nan 0.000 0.507 74 D N 1.623 121.993 120.400 -0.051 0.000 2.362 74 D HA -0.050 4.589 4.640 -0.002 0.000 0.242 74 D C 1.082 177.349 176.300 -0.054 0.000 1.132 74 D CA 0.137 54.103 54.000 -0.057 0.000 0.907 74 D CB 1.181 41.932 40.800 -0.082 0.000 1.195 74 D HN 0.191 nan 8.370 nan 0.000 0.429 75 E N 0.683 120.855 120.200 -0.045 0.000 2.097 75 E HA -0.255 4.094 4.350 -0.002 0.000 0.196 75 E C 0.192 176.757 176.600 -0.058 0.000 1.000 75 E CA 1.240 57.614 56.400 -0.043 0.000 0.804 75 E CB 0.028 29.707 29.700 -0.034 0.000 0.740 75 E HN 0.271 nan 8.360 nan 0.000 0.454 76 E N 0.825 120.981 120.200 -0.074 0.000 2.121 76 E HA 0.250 4.599 4.350 -0.002 0.000 0.255 76 E C -0.893 175.614 176.600 -0.155 0.000 0.906 76 E CA -0.525 55.818 56.400 -0.094 0.000 0.745 76 E CB 0.603 30.256 29.700 -0.079 0.000 1.155 76 E HN 0.343 nan 8.360 nan 0.000 0.424 77 R N 1.255 121.650 120.500 -0.174 0.000 2.795 77 R HA 0.527 4.866 4.340 -0.002 0.000 0.268 77 R C -0.734 175.432 176.300 -0.224 0.000 1.041 77 R CA -0.978 54.950 56.100 -0.286 0.000 0.927 77 R CB 0.905 31.066 30.300 -0.231 0.000 1.235 77 R HN 0.290 nan 8.270 nan 0.000 0.463 78 H N -0.728 118.277 119.070 -0.108 0.000 2.547 78 H HA 0.148 4.704 4.556 -0.001 0.000 0.362 78 H C 0.978 176.230 175.328 -0.128 0.000 1.181 78 H CA -0.817 55.165 56.048 -0.109 0.000 1.376 78 H CB 1.502 31.242 29.762 -0.036 0.000 1.488 78 H HN 0.235 nan 8.280 nan 0.000 0.583 79 V N 1.709 121.595 119.914 -0.046 0.000 2.594 79 V HA -0.173 3.946 4.120 -0.002 0.000 0.253 79 V C 2.231 178.368 176.094 0.071 0.000 1.069 79 V CA 2.223 64.501 62.300 -0.037 0.000 1.082 79 V CB -0.716 31.010 31.823 -0.161 0.000 0.680 79 V HN 1.065 nan 8.190 nan 0.000 0.469 80 G N -0.570 108.277 108.800 0.079 0.000 2.848 80 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.208 80 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.208 80 G C 0.194 175.073 174.900 -0.035 0.000 1.152 80 G CA -0.071 45.060 45.100 0.051 0.000 0.789 80 G HN 0.474 nan 8.290 nan 0.000 0.531 81 D N 0.977 121.358 120.400 -0.032 0.000 2.435 81 D HA 0.212 4.851 4.640 -0.002 0.000 0.230 81 D C 1.134 177.482 176.300 0.080 0.000 1.215 81 D CA -0.043 53.935 54.000 -0.037 0.000 0.947 81 D CB 1.195 41.865 40.800 -0.216 0.000 1.048 81 D HN 0.150 nan 8.370 nan 0.000 0.512 82 L N 0.859 122.200 121.223 0.197 0.000 2.640 82 L HA 0.252 4.591 4.340 -0.002 0.000 0.230 82 L C 1.565 178.590 176.870 0.259 0.000 1.123 82 L CA -0.152 54.819 54.840 0.220 0.000 0.900 82 L CB -0.108 42.118 42.059 0.277 0.000 1.146 82 L HN 0.541 nan 8.230 nan 0.000 0.484 83 G N 0.803 109.772 108.800 0.282 0.000 2.669 83 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.250 83 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.250 83 G C -0.307 174.724 174.900 0.219 0.000 1.247 83 G CA -0.482 44.752 45.100 0.222 0.000 0.958 83 G HN 0.231 nan 8.290 nan 0.000 0.559 84 N N 0.366 119.158 118.700 0.154 0.000 2.238 84 N HA 0.610 5.349 4.740 -0.002 0.000 0.302 84 N C -0.076 175.465 175.510 0.053 0.000 1.072 84 N CA 0.298 53.419 53.050 0.119 0.000 0.792 84 N CB 2.510 41.047 38.487 0.082 0.000 1.425 84 N HN 1.192 nan 8.380 nan 0.000 0.478 85 V N -0.996 118.923 119.914 0.008 0.000 2.850 85 V HA 0.733 4.852 4.120 -0.002 0.000 0.315 85 V C 0.082 176.174 176.094 -0.003 0.000 1.064 85 V CA -0.434 61.808 62.300 -0.097 0.000 0.979 85 V CB 1.644 33.273 31.823 -0.323 0.000 1.039 85 V HN 0.551 nan 8.190 nan 0.000 0.452 86 T N 2.730 117.272 114.554 -0.019 0.000 2.786 86 T HA 0.750 5.099 4.350 -0.002 0.000 0.283 86 T C -0.007 174.706 174.700 0.022 0.000 0.992 86 T CA 0.060 62.170 62.100 0.017 0.000 0.954 86 T CB 1.278 70.144 68.868 -0.002 0.000 0.934 86 T HN 1.310 nan 8.240 nan 0.000 0.440 87 A N 3.443 126.308 122.820 0.076 0.000 2.320 87 A HA 0.570 4.889 4.320 -0.002 0.000 0.287 87 A C 0.370 177.974 177.584 0.034 0.000 1.181 87 A CA -0.900 51.172 52.037 0.058 0.000 0.831 87 A CB -0.130 18.938 19.000 0.114 0.000 1.102 87 A HN 0.935 nan 8.150 nan 0.000 0.513 88 D N 1.845 122.253 120.400 0.013 0.000 2.384 88 D HA 0.098 4.737 4.640 -0.002 0.000 0.244 88 D C 0.874 177.182 176.300 0.014 0.000 1.251 88 D CA -0.396 53.609 54.000 0.008 0.000 0.961 88 D CB 0.548 41.347 40.800 -0.001 0.000 1.116 88 D HN 0.442 nan 8.370 nan 0.000 0.484 89 K N -0.802 119.604 120.400 0.010 0.000 2.293 89 K HA -0.146 4.173 4.320 -0.002 0.000 0.204 89 K C 0.569 177.176 176.600 0.012 0.000 1.045 89 K CA 1.054 57.347 56.287 0.011 0.000 0.933 89 K CB -0.232 32.272 32.500 0.006 0.000 0.736 89 K HN 0.396 nan 8.250 nan 0.000 0.463 90 N N -0.315 118.390 118.700 0.008 0.000 2.276 90 N HA 0.022 4.761 4.740 -0.002 0.000 0.212 90 N C 0.577 176.090 175.510 0.005 0.000 1.127 90 N CA 0.781 53.834 53.050 0.005 0.000 0.834 90 N CB 1.272 39.759 38.487 0.000 0.000 1.014 90 N HN 0.299 nan 8.380 nan 0.000 0.491 91 G N 0.358 109.166 108.800 0.013 0.000 2.143 91 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.248 91 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.248 91 G C -0.180 174.717 174.900 -0.005 0.000 0.991 91 G CA 0.129 45.236 45.100 0.012 0.000 0.689 91 G HN 0.204 nan 8.290 nan 0.000 0.522 92 V N 0.149 120.059 119.914 -0.006 0.000 2.448 92 V HA 0.837 4.956 4.120 -0.002 0.000 0.295 92 V C 0.401 176.479 176.094 -0.026 0.000 1.025 92 V CA -0.329 61.959 62.300 -0.020 0.000 0.859 92 V CB 1.746 33.558 31.823 -0.018 0.000 0.988 92 V HN 1.222 nan 8.190 nan 0.000 0.431 93 A N 5.574 128.364 122.820 -0.049 0.000 2.304 93 A HA 0.850 5.169 4.320 -0.002 0.000 0.314 93 A C -0.854 176.673 177.584 -0.095 0.000 1.187 93 A CA -0.461 51.533 52.037 -0.072 0.000 0.810 93 A CB 0.553 19.493 19.000 -0.101 0.000 1.183 93 A HN 0.678 nan 8.150 nan 0.000 0.487 94 I N 2.963 123.482 120.570 -0.085 0.000 2.337 94 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 94 I C 0.176 176.217 176.117 -0.126 0.000 1.046 94 I CA 0.159 61.406 61.300 -0.087 0.000 1.324 94 I CB 1.347 39.311 38.000 -0.060 0.000 1.409 94 I HN 0.355 nan 8.210 nan 0.000 0.494 95 V N 5.636 125.456 119.914 -0.156 0.000 2.546 95 V HA 0.405 4.524 4.120 -0.002 0.000 0.284 95 V C -0.248 175.775 176.094 -0.119 0.000 1.050 95 V CA -0.181 61.992 62.300 -0.212 0.000 0.981 95 V CB 1.461 33.108 31.823 -0.293 0.000 0.990 95 V HN 0.750 nan 8.190 nan 0.000 0.474 96 D N 3.874 124.217 120.400 -0.095 0.000 2.362 96 D HA 0.388 5.027 4.640 -0.002 0.000 0.232 96 D C -1.169 175.122 176.300 -0.015 0.000 1.329 96 D CA -0.140 53.832 54.000 -0.046 0.000 0.944 96 D CB 0.416 41.191 40.800 -0.042 0.000 1.471 96 D HN 0.406 nan 8.370 nan 0.000 0.533 97 I N 2.198 122.777 120.570 0.015 0.000 2.582 97 I HA 0.497 4.666 4.170 -0.002 0.000 0.292 97 I C -0.379 175.777 176.117 0.066 0.000 1.066 97 I CA -1.410 59.923 61.300 0.055 0.000 1.053 97 I CB 2.314 40.383 38.000 0.115 0.000 1.241 97 I HN 0.185 nan 8.210 nan 0.000 0.421 98 V N 2.355 122.305 119.914 0.061 0.000 2.487 98 V HA 0.653 4.772 4.120 -0.002 0.000 0.298 98 V C -1.407 174.730 176.094 0.071 0.000 1.028 98 V CA -0.102 62.239 62.300 0.067 0.000 0.860 98 V CB 1.785 33.636 31.823 0.047 0.000 0.991 98 V HN 0.794 nan 8.190 nan 0.000 0.427 99 D N 5.456 125.907 120.400 0.085 0.000 2.481 99 D HA 0.692 5.331 4.640 -0.002 0.000 0.244 99 D C -2.010 174.328 176.300 0.064 0.000 1.057 99 D CA -1.784 52.262 54.000 0.077 0.000 0.848 99 D CB 3.252 44.113 40.800 0.101 0.000 1.388 99 D HN 0.411 nan 8.370 nan 0.000 0.475 100 P HA 0.066 nan 4.420 nan 0.000 0.239 100 P C 1.163 178.485 177.300 0.037 0.000 1.188 100 P CA 0.204 63.327 63.100 0.037 0.000 0.794 100 P CB 0.863 32.578 31.700 0.025 0.000 0.937 101 L N -0.101 121.147 121.223 0.041 0.000 2.200 101 L HA 0.169 4.508 4.340 -0.002 0.000 0.200 101 L C 1.545 178.451 176.870 0.060 0.000 1.072 101 L CA 0.231 55.093 54.840 0.036 0.000 0.787 101 L CB -0.199 41.872 42.059 0.021 0.000 0.957 101 L HN -0.168 nan 8.230 nan 0.000 0.459 102 I N -1.261 119.357 120.570 0.080 0.000 2.779 102 I HA 0.229 4.398 4.170 -0.002 0.000 0.285 102 I C -0.062 176.097 176.117 0.070 0.000 1.134 102 I CA -0.239 61.120 61.300 0.098 0.000 1.398 102 I CB 0.838 38.897 38.000 0.098 0.000 1.404 102 I HN 0.042 nan 8.210 nan 0.000 0.587 103 S N 4.704 120.434 115.700 0.050 0.000 2.569 103 S HA 0.532 5.002 4.470 -0.002 0.000 0.280 103 S C 0.093 174.675 174.600 -0.031 0.000 1.111 103 S CA -1.002 57.211 58.200 0.022 0.000 0.887 103 S CB 1.821 65.040 63.200 0.032 0.000 1.095 103 S HN 0.708 nan 8.310 nan 0.000 0.476 104 L N 1.316 122.523 121.223 -0.027 0.000 2.591 104 L HA 0.259 4.598 4.340 -0.002 0.000 0.228 104 L C 0.665 177.511 176.870 -0.040 0.000 1.133 104 L CA 0.117 54.923 54.840 -0.055 0.000 0.880 104 L CB -0.813 41.232 42.059 -0.023 0.000 1.033 104 L HN 0.910 nan 8.230 nan 0.000 0.450 105 S N -2.113 113.575 115.700 -0.020 0.000 2.636 105 S HA 0.767 5.236 4.470 -0.002 0.000 0.268 105 S C -0.079 174.522 174.600 0.003 0.000 1.159 105 S CA -0.268 57.924 58.200 -0.013 0.000 0.815 105 S CB 1.883 65.079 63.200 -0.006 0.000 1.130 105 S HN 0.299 nan 8.310 nan 0.000 0.471 106 G N 0.916 109.719 108.800 0.005 0.000 2.593 106 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.237 106 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.237 106 G C -0.286 174.632 174.900 0.029 0.000 1.312 106 G CA 0.334 45.444 45.100 0.016 0.000 0.896 106 G HN 1.096 nan 8.290 nan 0.000 0.574 110 I N 1.834 122.238 120.570 -0.276 0.000 3.928 110 I HA 0.499 4.668 4.170 -0.002 0.000 0.335 110 I C -0.054 175.838 176.117 -0.375 0.000 1.325 110 I CA -0.445 60.611 61.300 -0.406 0.000 1.107 110 I CB 0.081 37.860 38.000 -0.369 0.000 1.014 110 I HN 0.398 nan 8.210 nan 0.000 0.400 111 I N 3.624 124.023 120.570 -0.285 0.000 2.683 111 I HA 0.126 4.295 4.170 -0.002 0.000 0.286 111 I C 1.566 177.568 176.117 -0.192 0.000 1.175 111 I CA 1.272 62.442 61.300 -0.217 0.000 1.429 111 I CB -0.263 37.651 38.000 -0.144 0.000 1.371 111 I HN 0.618 nan 8.210 nan 0.000 0.569 112 G N 6.263 114.971 108.800 -0.154 0.000 2.199 112 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.254 112 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.254 112 G C 0.693 175.527 174.900 -0.110 0.000 0.982 112 G CA -0.099 44.936 45.100 -0.108 0.000 0.632 112 G HN 0.583 nan 8.290 nan 0.000 0.529 113 R N -0.282 120.110 120.500 -0.180 0.000 2.603 113 R HA 0.677 5.016 4.340 -0.002 0.000 0.231 113 R C -0.416 175.820 176.300 -0.106 0.000 1.263 113 R CA -0.082 55.917 56.100 -0.167 0.000 1.102 113 R CB 0.321 30.433 30.300 -0.313 0.000 1.527 113 R HN 0.133 nan 8.270 nan 0.000 0.554 114 T N 1.268 115.788 114.554 -0.058 0.000 2.807 114 T HA 0.323 4.672 4.350 -0.002 0.000 0.279 114 T C -0.703 173.987 174.700 -0.017 0.000 0.993 114 T CA -0.576 61.511 62.100 -0.021 0.000 0.970 114 T CB 1.339 70.215 68.868 0.014 0.000 0.950 114 T HN 0.224 nan 8.240 nan 0.000 0.441 115 M N 4.386 123.963 119.600 -0.038 0.000 2.144 115 M HA 0.537 5.016 4.480 -0.002 0.000 0.356 115 M C -1.306 174.917 176.300 -0.129 0.000 1.217 115 M CA -0.394 54.855 55.300 -0.086 0.000 1.087 115 M CB 0.531 33.118 32.600 -0.022 0.000 1.609 115 M HN 0.353 nan 8.290 nan 0.000 0.467 116 V N 5.441 125.243 119.914 -0.186 0.000 2.540 116 V HA 0.615 4.734 4.120 -0.002 0.000 0.302 116 V C -1.166 174.786 176.094 -0.237 0.000 1.035 116 V CA -0.929 61.217 62.300 -0.257 0.000 0.873 116 V CB 1.964 33.507 31.823 -0.466 0.000 0.992 116 V HN 0.628 nan 8.190 nan 0.000 0.428 117 V N 5.179 125.008 119.914 -0.142 0.000 2.384 117 V HA 0.568 4.687 4.120 -0.002 0.000 0.287 117 V C -0.234 175.810 176.094 -0.084 0.000 1.020 117 V CA -0.168 62.144 62.300 0.021 0.000 0.850 117 V CB 1.124 33.021 31.823 0.122 0.000 0.987 117 V HN 0.912 nan 8.190 nan 0.000 0.436 118 H N 3.723 122.840 119.070 0.080 0.000 2.530 118 H HA 0.323 4.878 4.556 -0.001 0.000 0.342 118 H C 0.655 176.108 175.328 0.207 0.000 1.312 118 H CA 0.168 56.285 56.048 0.115 0.000 1.376 118 H CB 1.753 31.598 29.762 0.138 0.000 1.692 118 H HN 0.821 nan 8.280 nan 0.000 0.622 119 E N 0.612 121.026 120.200 0.357 0.000 2.230 119 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 119 E C -0.377 176.410 176.600 0.313 0.000 0.987 119 E CA 0.754 57.342 56.400 0.314 0.000 0.841 119 E CB 0.474 30.287 29.700 0.187 0.000 0.783 119 E HN 0.367 nan 8.360 nan 0.000 0.481 120 K N 0.229 120.752 120.400 0.206 0.000 2.378 120 K HA 0.444 4.763 4.320 -0.002 0.000 0.244 120 K C -2.775 173.835 176.600 0.018 0.000 1.039 120 K CA -2.441 53.866 56.287 0.034 0.000 0.863 120 K CB 1.923 34.446 32.500 0.039 0.000 1.326 120 K HN -0.165 nan 8.250 nan 0.000 0.460 121 P HA 0.018 nan 4.420 nan 0.000 0.275 121 P C -1.123 176.220 177.300 0.071 0.000 1.227 121 P CA -0.228 62.879 63.100 0.011 0.000 0.781 121 P CB 0.466 32.157 31.700 -0.015 0.000 0.906 122 D N 1.956 122.434 120.400 0.131 0.000 2.488 122 D HA -0.063 4.576 4.640 -0.002 0.000 0.238 122 D C 0.411 176.804 176.300 0.154 0.000 1.138 122 D CA 0.345 54.475 54.000 0.217 0.000 0.873 122 D CB 0.476 41.495 40.800 0.365 0.000 1.183 122 D HN 0.368 nan 8.370 nan 0.000 0.458 123 D N 2.899 123.385 120.400 0.143 0.000 2.325 123 D HA 0.017 4.657 4.640 -0.002 0.000 0.225 123 D C 1.161 177.528 176.300 0.112 0.000 1.096 123 D CA -0.194 53.866 54.000 0.100 0.000 0.844 123 D CB -0.535 40.303 40.800 0.064 0.000 0.925 123 D HN 0.518 nan 8.370 nan 0.000 0.513 124 L N -1.217 120.106 121.223 0.167 0.000 4.429 124 L HA -0.240 4.099 4.340 -0.002 0.000 0.422 124 L C 1.316 178.224 176.870 0.064 0.000 1.149 124 L CA 0.321 55.209 54.840 0.080 0.000 0.972 124 L CB -2.194 39.885 42.059 0.033 0.000 2.059 124 L HN 0.457 nan 8.230 nan 0.000 0.870 125 G N -0.140 108.759 108.800 0.165 0.000 2.132 125 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.234 125 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.234 125 G C 0.504 175.435 174.900 0.051 0.000 0.989 125 G CA 0.379 45.549 45.100 0.116 0.000 0.676 125 G HN 0.527 nan 8.290 nan 0.000 0.522 126 R N 0.120 120.648 120.500 0.047 0.000 2.652 126 R HA 0.397 4.736 4.340 -0.002 0.000 0.372 126 R C 1.436 177.750 176.300 0.023 0.000 1.104 126 R CA 0.155 56.271 56.100 0.026 0.000 1.072 126 R CB 0.745 31.057 30.300 0.020 0.000 1.367 126 R HN 0.348 nan 8.270 nan 0.000 0.577 127 G N -0.804 108.011 108.800 0.026 0.000 2.535 127 G HA2 0.321 4.280 3.960 -0.002 0.000 0.282 127 G HA3 0.321 4.280 3.960 -0.002 0.000 0.282 127 G C 0.432 175.339 174.900 0.011 0.000 1.350 127 G CA -0.321 44.790 45.100 0.017 0.000 1.039 127 G HN 0.208 nan 8.290 nan 0.000 0.509 128 G N -0.516 108.288 108.800 0.007 0.000 3.899 128 G HA2 0.395 4.355 3.960 -0.002 0.000 0.293 128 G HA3 0.395 4.355 3.960 -0.002 0.000 0.293 128 G C 0.013 174.915 174.900 0.002 0.000 1.054 128 G CA -0.206 44.896 45.100 0.004 0.000 0.846 128 G HN 0.782 nan 8.290 nan 0.000 0.525 129 N N -1.923 116.778 118.700 0.001 0.000 2.774 129 N HA 0.273 5.012 4.740 -0.002 0.000 0.264 129 N C 0.530 176.037 175.510 -0.005 0.000 1.415 129 N CA -0.984 52.065 53.050 -0.002 0.000 0.815 129 N CB 0.908 39.393 38.487 -0.003 0.000 1.514 129 N HN -0.252 nan 8.380 nan 0.000 0.523 130 E N -0.016 120.180 120.200 -0.007 0.000 2.130 130 E HA -0.214 4.136 4.350 -0.002 0.000 0.196 130 E C 0.803 177.390 176.600 -0.022 0.000 0.998 130 E CA 1.377 57.770 56.400 -0.011 0.000 0.806 130 E CB -0.061 29.632 29.700 -0.011 0.000 0.738 130 E HN 0.718 nan 8.360 nan 0.000 0.459 131 E N 0.489 120.673 120.200 -0.027 0.000 2.204 131 E HA -0.084 4.265 4.350 -0.002 0.000 0.195 131 E C 2.040 178.601 176.600 -0.066 0.000 0.990 131 E CA 0.662 57.032 56.400 -0.049 0.000 0.821 131 E CB -0.235 29.443 29.700 -0.037 0.000 0.750 131 E HN 0.012 nan 8.360 nan 0.000 0.477 132 S N -0.945 114.736 115.700 -0.031 0.000 2.356 132 S HA -0.138 4.331 4.470 -0.002 0.000 0.223 132 S C 1.830 176.432 174.600 0.003 0.000 1.032 132 S CA 1.849 60.044 58.200 -0.009 0.000 1.005 132 S CB -0.482 62.727 63.200 0.016 0.000 0.867 132 S HN 0.607 nan 8.310 nan 0.000 0.449 133 T N -1.822 112.736 114.554 0.005 0.000 3.160 133 T HA 0.215 4.564 4.350 -0.002 0.000 0.257 133 T C 1.222 175.950 174.700 0.045 0.000 1.147 133 T CA 0.766 62.885 62.100 0.032 0.000 1.064 133 T CB 0.099 68.977 68.868 0.017 0.000 0.949 133 T HN 0.219 nan 8.240 nan 0.000 0.526 134 K N -0.415 119.961 120.400 -0.041 0.000 2.504 134 K HA 0.341 4.660 4.320 -0.002 0.000 0.203 134 K C 1.866 178.275 176.600 -0.319 0.000 1.350 134 K CA 0.435 56.690 56.287 -0.054 0.000 0.953 134 K CB 0.438 32.890 32.500 -0.081 0.000 1.243 134 K HN 0.151 nan 8.250 nan 0.000 0.534 135 T N -2.021 112.221 114.554 -0.519 0.000 3.048 135 T HA 0.228 4.577 4.350 -0.002 0.000 0.254 135 T C 0.637 174.924 174.700 -0.688 0.000 0.942 135 T CA 0.443 62.182 62.100 -0.600 0.000 0.931 135 T CB 0.751 69.449 68.868 -0.283 0.000 1.220 135 T HN 0.296 nan 8.240 nan 0.000 0.503 136 G N 2.385 110.874 108.800 -0.519 0.000 2.159 136 G HA2 -0.290 3.670 3.960 -0.002 0.000 0.256 136 G HA3 -0.290 3.670 3.960 -0.002 0.000 0.256 136 G C 0.272 175.157 174.900 -0.026 0.000 0.977 136 G CA 0.399 45.434 45.100 -0.109 0.000 0.652 136 G HN 0.539 nan 8.290 nan 0.000 0.531 137 N N -1.792 116.863 118.700 -0.075 0.000 2.727 137 N HA -0.186 4.554 4.740 -0.002 0.000 0.249 137 N C 1.477 176.980 175.510 -0.012 0.000 1.048 137 N CA 1.592 54.622 53.050 -0.034 0.000 0.714 137 N CB -1.069 37.413 38.487 -0.008 0.000 0.959 137 N HN 1.457 nan 8.380 nan 0.000 0.544 138 A N -0.303 122.488 122.820 -0.048 0.000 2.067 138 A HA 0.469 4.788 4.320 -0.002 0.000 0.217 138 A C 1.625 179.227 177.584 0.029 0.000 1.156 138 A CA 1.527 53.537 52.037 -0.045 0.000 0.683 138 A CB -0.225 18.627 19.000 -0.246 0.000 0.808 138 A HN 1.208 nan 8.150 nan 0.000 0.455 139 G N -0.993 107.831 108.800 0.041 0.000 2.627 139 G HA2 0.026 3.985 3.960 -0.002 0.000 0.214 139 G HA3 0.026 3.985 3.960 -0.002 0.000 0.214 139 G C 0.090 175.123 174.900 0.222 0.000 1.331 139 G CA -0.207 44.964 45.100 0.117 0.000 0.891 139 G HN 1.449 nan 8.290 nan 0.000 0.539 140 S N -0.622 115.184 115.700 0.177 0.000 2.584 140 S HA 0.525 4.994 4.470 -0.002 0.000 0.270 140 S C 0.434 175.141 174.600 0.178 0.000 1.346 140 S CA 0.097 58.393 58.200 0.159 0.000 1.018 140 S CB 1.128 64.382 63.200 0.090 0.000 0.899 140 S HN 0.781 nan 8.310 nan 0.000 0.542 141 R N 1.288 121.827 120.500 0.065 0.000 2.248 141 R HA 0.325 4.664 4.340 -0.002 0.000 0.337 141 R C 0.701 176.954 176.300 -0.077 0.000 1.106 141 R CA -0.112 55.921 56.100 -0.111 0.000 0.959 141 R CB -0.102 30.083 30.300 -0.191 0.000 1.075 141 R HN 0.640 nan 8.270 nan 0.000 0.480 142 L N 1.123 122.306 121.223 -0.066 0.000 2.044 142 L HA 0.123 4.462 4.340 -0.002 0.000 0.205 142 L C 0.823 177.657 176.870 -0.060 0.000 1.075 142 L CA 0.846 55.660 54.840 -0.043 0.000 0.747 142 L CB -0.037 41.997 42.059 -0.043 0.000 0.903 142 L HN 0.553 nan 8.230 nan 0.000 0.435 143 A N -1.219 121.552 122.820 -0.083 0.000 2.549 143 A HA 0.616 4.935 4.320 -0.002 0.000 0.297 143 A C -1.012 176.519 177.584 -0.088 0.000 1.061 143 A CA -0.650 51.347 52.037 -0.067 0.000 0.690 143 A CB 1.341 20.314 19.000 -0.045 0.000 1.287 143 A HN 0.304 nan 8.150 nan 0.000 0.402 144 c N -0.559 117.997 118.600 -0.073 0.000 3.318 144 c HA 1.070 5.639 4.570 -0.002 0.000 0.322 144 c C 0.165 174.230 174.090 -0.042 0.000 1.398 144 c CA -0.086 56.194 56.329 -0.080 0.000 1.339 144 c CB 1.244 43.685 42.510 -0.115 0.000 1.668 144 c HN 2.228 nan 8.230 nan 0.000 0.462 145 G N -0.220 108.561 108.800 -0.031 0.000 2.646 145 G HA2 0.631 4.590 3.960 -0.002 0.000 0.291 145 G HA3 0.631 4.590 3.960 -0.002 0.000 0.291 145 G C -1.735 173.158 174.900 -0.012 0.000 1.445 145 G CA -0.518 44.573 45.100 -0.014 0.000 0.814 145 G HN 1.194 nan 8.290 nan 0.000 0.495 146 V N 1.004 120.911 119.914 -0.012 0.000 2.509 146 V HA 0.363 4.482 4.120 -0.002 0.000 0.284 146 V C 0.402 176.480 176.094 -0.027 0.000 1.047 146 V CA -0.457 61.829 62.300 -0.023 0.000 0.952 146 V CB 1.429 33.240 31.823 -0.020 0.000 0.988 146 V HN 0.543 nan 8.190 nan 0.000 0.469 147 I N 4.288 124.816 120.570 -0.069 0.000 2.322 147 I HA 0.434 4.603 4.170 -0.002 0.000 0.292 147 I C 0.937 177.000 176.117 -0.090 0.000 1.060 147 I CA 0.399 61.639 61.300 -0.100 0.000 1.309 147 I CB 0.705 38.533 38.000 -0.287 0.000 1.415 147 I HN 0.753 nan 8.210 nan 0.000 0.492 148 G N 6.517 115.296 108.800 -0.036 0.000 2.489 148 G HA2 0.662 4.621 3.960 -0.002 0.000 0.327 148 G HA3 0.662 4.621 3.960 -0.002 0.000 0.327 148 G C -0.405 174.488 174.900 -0.012 0.000 1.189 148 G CA -0.807 44.277 45.100 -0.027 0.000 0.962 148 G HN 0.463 nan 8.290 nan 0.000 0.486 149 I N 1.082 121.645 120.570 -0.012 0.000 2.618 149 I HA 0.329 4.498 4.170 -0.002 0.000 0.284 149 I C 0.805 176.935 176.117 0.022 0.000 1.146 149 I CA 0.176 61.477 61.300 0.002 0.000 1.425 149 I CB 1.111 39.108 38.000 -0.005 0.000 1.383 149 I HN 0.463 nan 8.210 nan 0.000 0.562 150 A N 7.266 130.111 122.820 0.041 0.000 2.350 150 A HA 0.466 4.786 4.320 -0.002 0.000 0.324 150 A C -0.118 177.495 177.584 0.049 0.000 1.118 150 A CA -0.784 51.286 52.037 0.055 0.000 0.783 150 A CB 1.202 20.255 19.000 0.089 0.000 1.236 150 A HN 0.750 nan 8.150 nan 0.000 0.457 151 K N 0.000 120.426 120.400 0.043 0.000 2.780 151 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 151 K CA 0.000 56.309 56.287 0.036 0.000 0.838 151 K CB 0.000 32.518 32.500 0.030 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543