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 2gyc_1_K DATA FIRST_RESID 3 DATA SEQUENCE QPKRTKFRKM HKGRNRGLAQ GTDVSFGSFG LKAVGRGRLT ARQIEAARRA DATA SEQUENCE MTRAVKRQGK IWIRVFPDKP ITEKPLAVRM GKGKGNVEYW VALIQPGKVL DATA SEQUENCE YEMDGVPEEL AREAFKLAAA KLPIKTTFVT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 3 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 3 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 4 P HA -0.041 nan 4.420 nan 0.000 0.258 4 P C -0.781 176.503 177.300 -0.027 0.000 1.187 4 P CA 0.040 63.129 63.100 -0.018 0.000 0.767 4 P CB 0.408 32.097 31.700 -0.018 0.000 0.770 5 K N 3.272 123.654 120.400 -0.030 0.000 2.600 5 K HA -0.013 4.307 4.320 0.000 0.000 0.280 5 K C 0.695 177.258 176.600 -0.061 0.000 0.971 5 K CA 1.009 57.270 56.287 -0.044 0.000 1.053 5 K CB 0.158 32.635 32.500 -0.040 0.000 0.856 5 K HN 0.407 nan 8.250 nan 0.000 0.495 6 R N 0.407 120.851 120.500 -0.094 0.000 2.905 6 R HA 0.572 4.913 4.340 0.000 0.000 0.260 6 R C 0.122 176.294 176.300 -0.212 0.000 1.086 6 R CA -0.808 55.215 56.100 -0.128 0.000 0.978 6 R CB 2.112 32.340 30.300 -0.121 0.000 1.215 6 R HN 0.768 nan 8.270 nan 0.000 0.480 7 T N -0.988 113.418 114.554 -0.246 0.000 2.544 7 T HA 0.319 4.669 4.350 0.000 0.000 0.192 7 T C -0.862 173.609 174.700 -0.383 0.000 0.796 7 T CA -0.002 61.882 62.100 -0.359 0.000 1.371 7 T CB 0.395 69.134 68.868 -0.215 0.000 2.042 7 T HN 0.532 nan 8.240 nan 0.000 0.424 8 K N -0.049 120.218 120.400 -0.222 0.000 3.791 8 K HA 0.622 4.942 4.320 0.000 0.000 0.307 8 K C 0.142 176.788 176.600 0.077 0.000 1.022 8 K CA -0.152 56.050 56.287 -0.142 0.000 1.527 8 K CB -0.633 31.781 32.500 -0.143 0.000 3.340 8 K HN 0.543 nan 8.250 nan 0.000 1.013 9 F N 1.786 121.683 119.950 -0.089 0.000 3.018 9 F HA -0.348 4.180 4.527 0.001 0.000 0.287 9 F C -0.135 175.644 175.800 -0.034 0.000 0.813 9 F CA 0.304 58.274 58.000 -0.051 0.000 1.209 9 F CB -0.382 38.586 39.000 -0.053 0.000 1.321 9 F HN 0.350 nan 8.300 nan 0.000 0.477 10 R N 0.341 120.909 120.500 0.113 0.000 2.588 10 R HA 0.403 4.743 4.340 0.000 0.000 0.115 10 R C -0.308 176.040 176.300 0.080 0.000 1.578 10 R CA -0.230 55.888 56.100 0.029 0.000 1.329 10 R CB 0.278 30.578 30.300 0.001 0.000 1.152 10 R HN 0.164 nan 8.270 nan 0.000 0.437 11 K N 1.758 122.219 120.400 0.102 0.000 2.385 11 K HA 0.412 4.732 4.320 0.000 0.000 0.248 11 K C -0.987 175.722 176.600 0.182 0.000 0.955 11 K CA -0.698 55.688 56.287 0.165 0.000 0.816 11 K CB 1.853 34.490 32.500 0.229 0.000 1.250 11 K HN 0.284 nan 8.250 nan 0.000 0.434 12 M N 2.259 121.989 119.600 0.216 0.000 2.185 12 M HA 0.270 4.751 4.480 0.000 0.000 0.357 12 M C -0.648 175.904 176.300 0.422 0.000 1.260 12 M CA 0.124 55.567 55.300 0.239 0.000 1.124 12 M CB 0.728 33.431 32.600 0.171 0.000 1.600 12 M HN 0.602 nan 8.290 nan 0.000 0.467 13 H N 0.488 119.723 119.070 0.274 0.000 3.547 13 H HA 0.468 5.024 4.556 0.001 0.000 0.202 13 H C -0.347 175.033 175.328 0.087 0.000 1.614 13 H CA -1.186 54.994 56.048 0.220 0.000 1.663 13 H CB 0.675 30.654 29.762 0.362 0.000 1.038 13 H HN 0.581 nan 8.280 nan 0.000 0.903 14 K N 0.208 120.706 120.400 0.164 0.000 2.332 14 K HA 0.194 4.514 4.320 0.000 0.000 0.246 14 K C 0.199 176.557 176.600 -0.403 0.000 1.066 14 K CA 0.316 56.474 56.287 -0.216 0.000 0.898 14 K CB -0.059 32.158 32.500 -0.472 0.000 1.192 14 K HN 0.653 nan 8.250 nan 0.000 0.509 15 G N -0.407 108.056 108.800 -0.562 0.000 2.705 15 G HA2 0.422 4.382 3.960 0.000 0.000 0.299 15 G HA3 0.422 4.382 3.960 0.000 0.000 0.299 15 G C -1.042 173.475 174.900 -0.638 0.000 1.315 15 G CA -0.757 44.093 45.100 -0.416 0.000 1.045 15 G HN 0.476 nan 8.290 nan 0.000 0.517 16 R N 0.598 120.955 120.500 -0.238 0.000 2.267 16 R HA 0.139 4.479 4.340 0.000 0.000 0.319 16 R C 0.452 176.690 176.300 -0.104 0.000 1.067 16 R CA -0.448 55.595 56.100 -0.096 0.000 0.936 16 R CB 0.689 31.035 30.300 0.077 0.000 1.006 16 R HN 0.458 nan 8.270 nan 0.000 0.452 17 N N 1.838 120.478 118.700 -0.100 0.000 2.515 17 N HA -0.048 4.692 4.740 0.000 0.000 0.185 17 N C 0.506 176.023 175.510 0.011 0.000 1.109 17 N CA 0.715 53.728 53.050 -0.062 0.000 0.903 17 N CB 0.322 38.776 38.487 -0.057 0.000 0.969 17 N HN 0.329 nan 8.380 nan 0.000 0.450 18 R N -0.559 119.980 120.500 0.066 0.000 2.893 18 R HA 0.565 4.905 4.340 0.000 0.000 0.223 18 R C 0.934 177.305 176.300 0.119 0.000 1.433 18 R CA 0.138 56.304 56.100 0.110 0.000 1.063 18 R CB 0.911 31.320 30.300 0.181 0.000 1.758 18 R HN 0.207 nan 8.270 nan 0.000 0.524 19 G N -0.364 108.536 108.800 0.166 0.000 3.714 19 G HA2 -0.150 3.810 3.960 0.000 0.000 0.146 19 G HA3 -0.150 3.810 3.960 0.000 0.000 0.146 19 G C -1.047 173.935 174.900 0.136 0.000 2.286 19 G CA -0.585 44.605 45.100 0.149 0.000 1.218 19 G HN 0.309 nan 8.290 nan 0.000 0.362 20 L N 3.068 124.333 121.223 0.070 0.000 2.865 20 L HA 0.408 4.749 4.340 0.000 0.000 0.283 20 L C 2.083 178.958 176.870 0.008 0.000 1.101 20 L CA 0.995 55.848 54.840 0.021 0.000 1.061 20 L CB 0.165 42.214 42.059 -0.017 0.000 1.437 20 L HN 0.603 nan 8.230 nan 0.000 0.460 21 A N 2.381 125.202 122.820 0.002 0.000 2.015 21 A HA -0.049 4.271 4.320 0.000 0.000 0.219 21 A C 0.940 178.246 177.584 -0.463 0.000 1.163 21 A CA 0.332 52.329 52.037 -0.068 0.000 0.646 21 A CB -0.121 18.920 19.000 0.068 0.000 0.806 21 A HN 0.759 nan 8.150 nan 0.000 0.448 22 Q N -3.307 116.231 119.800 -0.436 0.000 2.873 22 Q HA -0.057 4.283 4.340 0.000 0.000 0.029 22 Q C 0.368 175.845 176.000 -0.873 0.000 1.603 22 Q CA 1.665 57.183 55.803 -0.476 0.000 0.223 22 Q CB -1.615 26.926 28.738 -0.329 0.000 2.716 22 Q HN 2.197 nan 8.270 nan 0.000 0.315 23 G N -0.323 108.205 108.800 -0.453 0.000 2.819 23 G HA2 -0.043 3.917 3.960 0.000 0.000 0.682 23 G HA3 -0.043 3.917 3.960 0.000 0.000 0.682 23 G C -0.186 174.805 174.900 0.151 0.000 1.481 23 G CA 0.340 45.300 45.100 -0.233 0.000 0.904 23 G HN 1.645 nan 8.290 nan 0.000 0.563 24 T N -2.116 112.705 114.554 0.445 0.000 2.837 24 T HA 0.586 4.936 4.350 0.000 0.000 0.285 24 T C -0.068 175.004 174.700 0.621 0.000 0.984 24 T CA 0.135 62.527 62.100 0.486 0.000 1.049 24 T CB 2.208 71.231 68.868 0.260 0.000 0.947 24 T HN 0.700 nan 8.240 nan 0.000 0.472 25 D N 2.303 122.959 120.400 0.426 0.000 3.018 25 D HA 0.355 4.995 4.640 0.000 0.000 0.331 25 D C 0.719 177.034 176.300 0.025 0.000 1.334 25 D CA -0.388 53.616 54.000 0.007 0.000 0.900 25 D CB -0.048 40.524 40.800 -0.379 0.000 1.059 25 D HN 0.377 nan 8.370 nan 0.000 0.498 26 V N -0.395 119.566 119.914 0.079 0.000 3.471 26 V HA 0.228 4.348 4.120 0.000 0.000 0.258 26 V C 0.449 176.573 176.094 0.050 0.000 1.192 26 V CA 0.444 62.779 62.300 0.059 0.000 1.116 26 V CB 0.391 32.258 31.823 0.074 0.000 0.792 26 V HN 0.232 nan 8.190 nan 0.000 0.459 27 S N 0.089 115.826 115.700 0.061 0.000 2.614 27 S HA 0.583 5.054 4.470 0.000 0.000 0.288 27 S C -1.160 173.490 174.600 0.085 0.000 1.137 27 S CA -0.317 57.925 58.200 0.070 0.000 0.992 27 S CB 1.980 65.222 63.200 0.070 0.000 1.026 27 S HN 0.199 nan 8.310 nan 0.000 0.486 28 F N 3.033 122.929 119.950 -0.091 0.000 2.411 28 F HA 0.681 5.209 4.527 0.000 0.000 0.350 28 F C 0.707 176.442 175.800 -0.109 0.000 1.114 28 F CA -0.297 57.626 58.000 -0.129 0.000 1.135 28 F CB 0.486 39.406 39.000 -0.133 0.000 1.120 28 F HN 0.653 nan 8.300 nan 0.000 0.495 29 G N 1.836 110.247 108.800 -0.649 0.000 2.795 29 G HA2 0.473 4.434 3.960 0.000 0.000 0.267 29 G HA3 0.473 4.434 3.960 0.000 0.000 0.267 29 G C -1.050 173.324 174.900 -0.877 0.000 1.362 29 G CA -0.777 43.955 45.100 -0.614 0.000 1.048 29 G HN 0.539 nan 8.290 nan 0.000 0.547 30 S N -0.236 114.941 115.700 -0.872 0.000 2.701 30 S HA 0.384 4.854 4.470 0.000 0.000 0.228 30 S C -0.904 173.347 174.600 -0.583 0.000 0.948 30 S CA -0.499 57.317 58.200 -0.639 0.000 1.129 30 S CB -0.191 62.736 63.200 -0.454 0.000 1.352 30 S HN 0.328 nan 8.310 nan 0.000 0.446 31 F N 1.504 121.368 119.950 -0.145 0.000 2.561 31 F HA 0.926 5.454 4.527 0.000 0.000 0.312 31 F C 1.357 177.090 175.800 -0.111 0.000 1.105 31 F CA -0.098 57.837 58.000 -0.107 0.000 1.092 31 F CB -0.154 38.818 39.000 -0.047 0.000 1.893 31 F HN 0.361 nan 8.300 nan 0.000 0.555 32 G N -0.619 108.254 108.800 0.122 0.000 2.369 32 G HA2 0.296 4.256 3.960 0.000 0.000 0.307 32 G HA3 0.296 4.256 3.960 0.000 0.000 0.307 32 G C -2.410 172.394 174.900 -0.160 0.000 1.327 32 G CA -0.949 44.141 45.100 -0.017 0.000 0.963 32 G HN 0.753 nan 8.290 nan 0.000 0.590 33 L N 0.726 121.862 121.223 -0.146 0.000 2.492 33 L HA 0.584 4.924 4.340 0.000 0.000 0.258 33 L C 0.306 177.132 176.870 -0.074 0.000 1.028 33 L CA -0.760 53.987 54.840 -0.155 0.000 0.900 33 L CB 0.923 42.854 42.059 -0.213 0.000 1.191 33 L HN 0.711 nan 8.230 nan 0.000 0.459 34 K N 3.076 123.432 120.400 -0.074 0.000 2.258 34 K HA 0.652 4.972 4.320 0.000 0.000 0.264 34 K C -0.564 176.024 176.600 -0.020 0.000 1.007 34 K CA -0.020 56.238 56.287 -0.048 0.000 0.941 34 K CB 1.208 33.677 32.500 -0.052 0.000 0.966 34 K HN 0.608 nan 8.250 nan 0.000 0.480 35 A N 3.240 126.051 122.820 -0.015 0.000 2.332 35 A HA 0.326 4.647 4.320 0.000 0.000 0.300 35 A C -1.033 176.550 177.584 -0.001 0.000 1.153 35 A CA -0.795 51.243 52.037 0.001 0.000 0.764 35 A CB 1.233 20.236 19.000 0.005 0.000 1.174 35 A HN 0.457 nan 8.150 nan 0.000 0.467 36 V N 2.509 122.426 119.914 0.005 0.000 2.390 36 V HA 0.542 4.662 4.120 0.000 0.000 0.260 36 V C 0.919 177.016 176.094 0.006 0.000 1.043 36 V CA 1.299 63.601 62.300 0.003 0.000 1.047 36 V CB -0.368 31.459 31.823 0.005 0.000 1.066 36 V HN 1.778 nan 8.190 nan 0.000 0.481 37 G N 4.423 113.225 108.800 0.003 0.000 2.653 37 G HA2 0.009 3.969 3.960 0.000 0.000 0.656 37 G HA3 0.009 3.969 3.960 0.000 0.000 0.656 37 G C -0.819 174.084 174.900 0.004 0.000 1.419 37 G CA -0.977 44.126 45.100 0.005 0.000 0.862 37 G HN 0.791 nan 8.290 nan 0.000 0.639 38 R N 0.664 121.167 120.500 0.004 0.000 2.390 38 R HA 0.699 5.040 4.340 0.000 0.000 0.291 38 R C 0.534 176.838 176.300 0.008 0.000 1.070 38 R CA 0.454 56.556 56.100 0.004 0.000 1.014 38 R CB 1.052 31.354 30.300 0.003 0.000 1.007 38 R HN 1.625 nan 8.270 nan 0.000 0.466 39 G N 2.551 111.357 108.800 0.009 0.000 2.667 39 G HA2 0.342 4.303 3.960 0.000 0.000 0.294 39 G HA3 0.342 4.303 3.960 0.000 0.000 0.294 39 G C -1.757 173.154 174.900 0.018 0.000 1.467 39 G CA -0.920 44.189 45.100 0.015 0.000 0.852 39 G HN 0.433 nan 8.290 nan 0.000 0.521 40 R N -0.146 120.369 120.500 0.025 0.000 2.229 40 R HA 0.638 4.978 4.340 0.000 0.000 0.328 40 R C -0.616 175.711 176.300 0.044 0.000 1.009 40 R CA -0.662 55.457 56.100 0.032 0.000 0.864 40 R CB 1.369 31.689 30.300 0.033 0.000 1.085 40 R HN 0.387 nan 8.270 nan 0.000 0.453 41 L N 1.653 122.906 121.223 0.050 0.000 2.313 41 L HA 0.464 4.804 4.340 0.000 0.000 0.283 41 L C -0.002 176.923 176.870 0.091 0.000 1.013 41 L CA -0.052 54.825 54.840 0.063 0.000 0.816 41 L CB 2.000 44.090 42.059 0.052 0.000 1.236 41 L HN 0.620 nan 8.230 nan 0.000 0.419 42 T N 3.055 117.672 114.554 0.105 0.000 2.860 42 T HA 0.401 4.751 4.350 0.000 0.000 0.299 42 T C 1.461 176.255 174.700 0.157 0.000 1.045 42 T CA 0.269 62.456 62.100 0.145 0.000 1.071 42 T CB 1.138 70.090 68.868 0.140 0.000 0.985 42 T HN 0.844 nan 8.240 nan 0.000 0.537 43 A N 4.257 127.209 122.820 0.219 0.000 1.917 43 A HA -0.124 4.196 4.320 0.000 0.000 0.219 43 A C 2.431 180.097 177.584 0.137 0.000 1.182 43 A CA 1.845 54.010 52.037 0.214 0.000 0.633 43 A CB -0.583 18.611 19.000 0.322 0.000 0.819 43 A HN 0.962 nan 8.150 nan 0.000 0.448 44 R N -0.695 119.872 120.500 0.112 0.000 2.082 44 R HA -0.193 4.147 4.340 0.000 0.000 0.234 44 R C 2.489 178.826 176.300 0.063 0.000 1.136 44 R CA 1.911 58.049 56.100 0.063 0.000 0.935 44 R CB -0.478 29.851 30.300 0.048 0.000 0.842 44 R HN 0.702 nan 8.270 nan 0.000 0.430 45 Q N 0.222 120.066 119.800 0.073 0.000 2.234 45 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 45 Q C 2.116 178.167 176.000 0.085 0.000 0.980 45 Q CA 1.126 56.970 55.803 0.069 0.000 0.869 45 Q CB -0.098 28.683 28.738 0.071 0.000 0.912 45 Q HN 0.458 nan 8.270 nan 0.000 0.436 46 I N 0.290 120.922 120.570 0.102 0.000 2.353 46 I HA -0.217 3.953 4.170 0.000 0.000 0.248 46 I C 2.338 178.525 176.117 0.116 0.000 1.119 46 I CA 0.909 62.289 61.300 0.134 0.000 1.417 46 I CB -0.101 37.966 38.000 0.112 0.000 1.078 46 I HN 0.165 nan 8.210 nan 0.000 0.421 47 E N 1.702 121.948 120.200 0.076 0.000 2.072 47 E HA -0.155 4.195 4.350 0.000 0.000 0.190 47 E C 2.139 178.746 176.600 0.012 0.000 0.982 47 E CA 1.589 58.014 56.400 0.043 0.000 0.803 47 E CB -0.133 29.586 29.700 0.031 0.000 0.755 47 E HN 0.372 nan 8.360 nan 0.000 0.453 48 A N 0.793 123.623 122.820 0.017 0.000 1.902 48 A HA -0.043 4.277 4.320 0.000 0.000 0.217 48 A C 2.429 180.001 177.584 -0.020 0.000 1.181 48 A CA 2.139 54.175 52.037 -0.002 0.000 0.623 48 A CB -0.987 18.019 19.000 0.010 0.000 0.818 48 A HN 0.390 nan 8.150 nan 0.000 0.443 49 A N -0.796 122.024 122.820 -0.000 0.000 1.897 49 A HA -0.088 4.232 4.320 0.000 0.000 0.215 49 A C 2.286 179.759 177.584 -0.185 0.000 1.181 49 A CA 1.516 53.530 52.037 -0.038 0.000 0.620 49 A CB -0.458 18.585 19.000 0.073 0.000 0.821 49 A HN 0.380 nan 8.150 nan 0.000 0.443 50 R N 0.232 120.626 120.500 -0.177 0.000 2.066 50 R HA -0.069 4.271 4.340 0.000 0.000 0.232 50 R C 2.233 178.418 176.300 -0.192 0.000 1.131 50 R CA 1.812 57.743 56.100 -0.281 0.000 0.955 50 R CB -0.578 29.673 30.300 -0.082 0.000 0.851 50 R HN 0.564 nan 8.270 nan 0.000 0.432 51 R N 0.036 120.470 120.500 -0.111 0.000 2.237 51 R HA -0.020 4.321 4.340 0.000 0.000 0.219 51 R C 1.890 178.125 176.300 -0.109 0.000 1.080 51 R CA 1.083 57.127 56.100 -0.095 0.000 0.995 51 R CB -0.081 30.184 30.300 -0.059 0.000 0.875 51 R HN 0.260 nan 8.270 nan 0.000 0.462 52 A N 1.462 124.209 122.820 -0.121 0.000 1.872 52 A HA -0.153 4.167 4.320 0.000 0.000 0.214 52 A C 2.202 179.690 177.584 -0.160 0.000 1.187 52 A CA 1.360 53.326 52.037 -0.118 0.000 0.614 52 A CB -0.405 18.536 19.000 -0.097 0.000 0.826 52 A HN 0.523 nan 8.150 nan 0.000 0.442 53 M N -1.925 117.542 119.600 -0.220 0.000 2.156 53 M HA -0.025 4.455 4.480 0.000 0.000 0.264 53 M C 1.820 177.966 176.300 -0.258 0.000 1.067 53 M CA 2.140 57.264 55.300 -0.294 0.000 1.131 53 M CB -1.347 31.008 32.600 -0.407 0.000 1.368 53 M HN 0.104 nan 8.290 nan 0.000 0.416 54 T N 0.873 115.297 114.554 -0.217 0.000 2.833 54 T HA -0.112 4.238 4.350 0.000 0.000 0.269 54 T C 1.894 176.510 174.700 -0.141 0.000 1.054 54 T CA 1.689 63.685 62.100 -0.174 0.000 1.135 54 T CB -0.399 68.380 68.868 -0.149 0.000 0.869 54 T HN 0.472 nan 8.240 nan 0.000 0.466 55 R N 0.338 120.760 120.500 -0.131 0.000 2.313 55 R HA 0.265 4.606 4.340 0.000 0.000 0.199 55 R C 1.790 178.024 176.300 -0.109 0.000 0.958 55 R CA 0.540 56.578 56.100 -0.104 0.000 1.047 55 R CB -0.006 30.241 30.300 -0.088 0.000 0.955 55 R HN 0.360 nan 8.270 nan 0.000 0.481 56 A N -0.074 122.662 122.820 -0.140 0.000 2.074 56 A HA 0.086 4.406 4.320 0.000 0.000 0.200 56 A C 1.171 178.664 177.584 -0.152 0.000 1.335 56 A CA 0.180 52.131 52.037 -0.143 0.000 0.922 56 A CB 0.468 19.366 19.000 -0.170 0.000 0.972 56 A HN 0.176 nan 8.150 nan 0.000 0.475 57 V N -1.602 118.206 119.914 -0.177 0.000 3.226 57 V HA 0.196 4.317 4.120 0.000 0.000 0.385 57 V C 0.753 176.779 176.094 -0.113 0.000 1.268 57 V CA -0.029 62.172 62.300 -0.163 0.000 1.443 57 V CB -0.943 30.760 31.823 -0.199 0.000 1.290 57 V HN 0.219 nan 8.190 nan 0.000 0.490 58 K N 0.970 121.313 120.400 -0.095 0.000 2.442 58 K HA 0.023 4.344 4.320 0.000 0.000 0.198 58 K C 2.007 178.573 176.600 -0.057 0.000 1.042 58 K CA 0.570 56.815 56.287 -0.071 0.000 0.958 58 K CB -0.191 32.271 32.500 -0.063 0.000 0.766 58 K HN 0.521 nan 8.250 nan 0.000 0.474 59 R N 1.135 121.598 120.500 -0.061 0.000 2.081 59 R HA -0.128 4.212 4.340 0.000 0.000 0.235 59 R C 1.632 177.912 176.300 -0.034 0.000 1.131 59 R CA 1.367 57.439 56.100 -0.046 0.000 0.960 59 R CB -0.018 30.251 30.300 -0.052 0.000 0.856 59 R HN 0.600 nan 8.270 nan 0.000 0.436 60 Q N -2.842 116.936 119.800 -0.037 0.000 2.707 60 Q HA 0.522 4.863 4.340 0.000 0.000 0.408 60 Q C 0.119 176.106 176.000 -0.022 0.000 0.609 60 Q CA -0.466 55.327 55.803 -0.017 0.000 0.944 60 Q CB 0.795 29.532 28.738 -0.002 0.000 1.086 60 Q HN 0.018 nan 8.270 nan 0.000 0.409 61 G N -0.526 108.277 108.800 0.006 0.000 3.255 61 G HA2 0.369 4.329 3.960 0.000 0.000 0.161 61 G HA3 0.369 4.329 3.960 0.000 0.000 0.161 61 G C -1.058 173.882 174.900 0.066 0.000 1.173 61 G CA -0.084 45.017 45.100 0.003 0.000 1.106 61 G HN 0.426 nan 8.290 nan 0.000 0.650 62 K N -0.979 119.508 120.400 0.145 0.000 3.274 62 K HA -0.148 4.172 4.320 0.000 0.000 0.300 62 K C 0.188 177.017 176.600 0.381 0.000 1.230 62 K CA 0.653 57.150 56.287 0.349 0.000 0.884 62 K CB -1.445 31.228 32.500 0.289 0.000 1.242 62 K HN 0.420 nan 8.250 nan 0.000 0.467 63 I N 0.666 121.283 120.570 0.077 0.000 2.371 63 I HA 0.350 4.520 4.170 0.000 0.000 0.290 63 I C -0.484 175.557 176.117 -0.127 0.000 1.028 63 I CA -0.303 61.051 61.300 0.090 0.000 1.345 63 I CB 0.305 38.291 38.000 -0.024 0.000 1.407 63 I HN 0.235 nan 8.210 nan 0.000 0.501 64 W N 7.004 128.448 121.300 0.240 0.000 3.062 64 W HA 0.531 5.191 4.660 0.000 0.000 0.336 64 W C -0.975 175.723 176.519 0.297 0.000 1.224 64 W CA -0.603 56.894 57.345 0.254 0.000 1.159 64 W CB 1.091 30.691 29.460 0.234 0.000 1.454 64 W HN 0.287 nan 8.180 nan 0.000 0.569 65 I N 1.345 122.224 120.570 0.516 0.000 2.545 65 I HA 0.454 4.624 4.170 0.000 0.000 0.292 65 I C 0.373 176.638 176.117 0.246 0.000 1.040 65 I CA -0.932 60.497 61.300 0.214 0.000 1.068 65 I CB 1.766 39.746 38.000 -0.034 0.000 1.251 65 I HN 0.591 nan 8.210 nan 0.000 0.424 66 R N 3.761 124.331 120.500 0.117 0.000 2.123 66 R HA 0.296 4.636 4.340 0.000 0.000 0.209 66 R C 0.063 176.528 176.300 0.274 0.000 1.078 66 R CA 0.281 56.540 56.100 0.265 0.000 1.028 66 R CB 0.270 30.670 30.300 0.166 0.000 0.939 66 R HN 0.442 nan 8.270 nan 0.000 0.463 67 V N 2.111 122.014 119.914 -0.018 0.000 2.498 67 V HA 0.311 4.431 4.120 0.000 0.000 0.279 67 V C -1.183 174.812 176.094 -0.166 0.000 1.048 67 V CA -0.064 62.240 62.300 0.008 0.000 0.967 67 V CB 0.578 32.355 31.823 -0.077 0.000 0.988 67 V HN -0.050 nan 8.190 nan 0.000 0.473 68 F N 6.328 126.308 119.950 0.051 0.000 2.603 68 F HA 0.621 5.148 4.527 0.000 0.000 0.317 68 F C -2.204 173.654 175.800 0.097 0.000 1.066 68 F CA -2.364 55.691 58.000 0.090 0.000 0.941 68 F CB 2.214 41.283 39.000 0.115 0.000 1.291 68 F HN 0.357 nan 8.300 nan 0.000 0.472 69 P HA 0.212 nan 4.420 nan 0.000 0.276 69 P C -1.005 176.449 177.300 0.256 0.000 1.253 69 P CA 0.045 63.305 63.100 0.268 0.000 0.766 69 P CB 1.153 33.051 31.700 0.330 0.000 0.845 70 D N 1.157 121.590 120.400 0.054 0.000 2.562 70 D HA 0.088 4.728 4.640 0.000 0.000 0.246 70 D C 0.194 176.289 176.300 -0.343 0.000 1.347 70 D CA 0.041 53.947 54.000 -0.157 0.000 0.800 70 D CB 0.487 41.249 40.800 -0.063 0.000 1.111 70 D HN 0.276 nan 8.370 nan 0.000 0.508 71 K N 1.911 122.158 120.400 -0.255 0.000 2.527 71 K HA 0.377 4.698 4.320 0.000 0.000 0.240 71 K C -2.939 173.510 176.600 -0.252 0.000 0.989 71 K CA -2.027 54.109 56.287 -0.251 0.000 0.985 71 K CB 1.429 33.866 32.500 -0.106 0.000 1.221 71 K HN -0.210 nan 8.250 nan 0.000 0.458 72 P HA 0.089 nan 4.420 nan 0.000 0.271 72 P C -0.812 176.483 177.300 -0.009 0.000 1.233 72 P CA -0.161 62.783 63.100 -0.259 0.000 0.789 72 P CB 0.449 31.792 31.700 -0.596 0.000 0.951 73 I N -2.677 117.980 120.570 0.145 0.000 2.599 73 I HA 0.410 4.580 4.170 0.000 0.000 0.285 73 I C -0.399 175.804 176.117 0.144 0.000 1.168 73 I CA -0.819 60.549 61.300 0.115 0.000 1.060 73 I CB 1.827 39.885 38.000 0.096 0.000 1.249 73 I HN 0.198 nan 8.210 nan 0.000 0.442 74 T N 0.845 115.465 114.554 0.110 0.000 2.918 74 T HA 0.696 5.047 4.350 0.000 0.000 0.283 74 T C -0.282 174.448 174.700 0.051 0.000 1.001 74 T CA -0.272 61.875 62.100 0.079 0.000 1.041 74 T CB 2.529 71.438 68.868 0.067 0.000 1.028 74 T HN 0.764 nan 8.240 nan 0.000 0.511 75 E N 0.015 120.235 120.200 0.033 0.000 2.393 75 E HA 0.645 4.995 4.350 0.000 0.000 0.265 75 E C -1.770 174.839 176.600 0.015 0.000 0.941 75 E CA -0.973 55.443 56.400 0.026 0.000 0.801 75 E CB 1.543 31.261 29.700 0.028 0.000 1.313 75 E HN 0.633 nan 8.360 nan 0.000 0.435 76 K N 1.824 122.232 120.400 0.013 0.000 2.687 76 K HA 0.413 4.733 4.320 0.000 0.000 0.249 76 K C -2.487 174.118 176.600 0.008 0.000 0.994 76 K CA -1.224 55.068 56.287 0.009 0.000 0.913 76 K CB 1.634 34.140 32.500 0.009 0.000 1.202 76 K HN 0.339 nan 8.250 nan 0.000 0.460 77 P HA 0.643 nan 4.420 nan 0.000 0.301 77 P C -0.605 176.698 177.300 0.004 0.000 1.338 77 P CA -0.636 62.468 63.100 0.006 0.000 0.834 77 P CB 1.401 33.104 31.700 0.005 0.000 0.967 78 L N 1.742 122.968 121.223 0.005 0.000 8.810 78 L HA 0.027 4.367 4.340 0.000 0.000 0.076 78 L C 0.732 177.604 176.870 0.004 0.000 1.043 78 L CA 0.837 55.680 54.840 0.004 0.000 0.950 78 L CB -1.422 40.639 42.059 0.003 0.000 3.188 78 L HN 0.495 nan 8.230 nan 0.000 1.339 79 A N -0.116 122.707 122.820 0.004 0.000 3.154 79 A HA 0.560 4.881 4.320 0.000 0.000 0.157 79 A C 0.516 178.102 177.584 0.004 0.000 0.966 79 A CA 1.727 53.766 52.037 0.003 0.000 1.076 79 A CB -0.432 18.570 19.000 0.003 0.000 0.868 79 A HN 1.988 nan 8.150 nan 0.000 0.549 80 V N -1.356 118.560 119.914 0.003 0.000 2.715 80 V HA 0.471 4.591 4.120 0.000 0.000 0.243 80 V C -0.271 175.825 176.094 0.003 0.000 1.832 80 V CA 0.262 62.564 62.300 0.003 0.000 0.819 80 V CB 1.107 32.932 31.823 0.004 0.000 1.319 80 V HN 0.973 nan 8.190 nan 0.000 0.495 81 R N 4.896 125.398 120.500 0.003 0.000 2.578 81 R HA 0.111 4.451 4.340 0.000 0.000 0.032 81 R C -0.674 175.627 176.300 0.002 0.000 0.499 81 R CA 0.703 56.804 56.100 0.002 0.000 0.761 81 R CB -0.407 29.894 30.300 0.002 0.000 0.813 81 R HN 0.731 nan 8.270 nan 0.000 0.593 82 M N -0.090 119.511 119.600 0.003 0.000 2.616 82 M HA 0.275 4.756 4.480 0.000 0.000 0.146 82 M C -1.630 174.673 176.300 0.004 0.000 0.928 82 M CA 0.317 55.618 55.300 0.003 0.000 0.771 82 M CB 1.624 34.225 32.600 0.003 0.000 3.026 82 M HN 0.223 nan 8.290 nan 0.000 0.354 83 G N 3.703 112.505 108.800 0.004 0.000 2.344 83 G HA2 -0.088 3.872 3.960 0.000 0.000 0.252 83 G HA3 -0.088 3.872 3.960 0.000 0.000 0.252 83 G C -0.041 174.863 174.900 0.007 0.000 1.415 83 G CA -0.125 44.979 45.100 0.006 0.000 1.224 83 G HN 0.668 nan 8.290 nan 0.000 0.616 84 K N 0.577 120.982 120.400 0.007 0.000 1.988 84 K HA -0.057 4.264 4.320 0.000 0.000 0.231 84 K C 1.150 177.757 176.600 0.012 0.000 1.044 84 K CA 2.564 58.856 56.287 0.008 0.000 1.013 84 K CB -0.475 32.029 32.500 0.007 0.000 0.736 84 K HN 1.758 nan 8.250 nan 0.000 0.446 85 G N 0.531 109.342 108.800 0.018 0.000 2.752 85 G HA2 0.387 4.347 3.960 0.000 0.000 0.298 85 G HA3 0.387 4.347 3.960 0.000 0.000 0.298 85 G C -1.465 173.445 174.900 0.017 0.000 1.434 85 G CA -0.715 44.396 45.100 0.019 0.000 1.004 85 G HN 0.054 nan 8.290 nan 0.000 0.560 86 K N 0.374 120.769 120.400 -0.007 0.000 2.123 86 K HA 0.654 4.974 4.320 0.000 0.000 0.248 86 K C 0.473 177.000 176.600 -0.122 0.000 0.969 86 K CA -0.697 55.558 56.287 -0.054 0.000 0.882 86 K CB 2.158 34.633 32.500 -0.042 0.000 1.080 86 K HN 0.628 nan 8.250 nan 0.000 0.441 87 G N 2.110 110.704 108.800 -0.343 0.000 2.457 87 G HA2 0.206 4.166 3.960 0.000 0.000 0.316 87 G HA3 0.206 4.166 3.960 0.000 0.000 0.316 87 G C -0.137 174.673 174.900 -0.150 0.000 1.030 87 G CA -0.265 44.580 45.100 -0.424 0.000 1.073 87 G HN 0.437 nan 8.290 nan 0.000 0.430 88 N N 0.523 119.207 118.700 -0.027 0.000 2.868 88 N HA 0.245 4.986 4.740 0.000 0.000 0.301 88 N C 2.299 177.837 175.510 0.047 0.000 1.364 88 N CA 0.218 53.270 53.050 0.003 0.000 0.767 88 N CB -0.151 38.340 38.487 0.005 0.000 1.120 88 N HN 0.254 nan 8.380 nan 0.000 0.470 89 V N -1.411 118.527 119.914 0.040 0.000 2.453 89 V HA -0.133 3.987 4.120 0.000 0.000 0.252 89 V C 0.160 176.319 176.094 0.109 0.000 1.068 89 V CA 1.565 63.895 62.300 0.051 0.000 1.070 89 V CB -0.942 30.903 31.823 0.036 0.000 0.664 89 V HN 0.385 nan 8.190 nan 0.000 0.461 90 E N 0.596 120.872 120.200 0.126 0.000 1.795 90 E HA 0.180 4.530 4.350 0.000 0.000 0.261 90 E C -0.301 176.475 176.600 0.294 0.000 1.238 90 E CA -0.221 56.283 56.400 0.174 0.000 1.001 90 E CB 0.031 29.810 29.700 0.133 0.000 1.065 90 E HN 0.715 nan 8.360 nan 0.000 0.418 91 Y N 2.117 122.517 120.300 0.167 0.000 2.576 91 Y HA 0.160 4.710 4.550 0.000 0.000 0.406 91 Y C 0.254 176.481 175.900 0.544 0.000 1.381 91 Y CA -1.253 56.996 58.100 0.249 0.000 1.763 91 Y CB 0.328 38.779 38.460 -0.016 0.000 1.736 91 Y HN 0.389 nan 8.280 nan 0.000 0.634 92 W N 1.272 122.250 121.300 -0.538 0.000 2.209 92 W HA 0.371 5.031 4.660 0.000 0.000 0.344 92 W C -0.656 175.839 176.519 -0.039 0.000 1.285 92 W CA -0.499 56.647 57.345 -0.331 0.000 1.267 92 W CB 0.379 29.597 29.460 -0.403 0.000 1.167 92 W HN 0.149 nan 8.180 nan 0.000 0.574 93 V N 2.442 122.473 119.914 0.195 0.000 2.709 93 V HA 0.720 4.840 4.120 0.000 0.000 0.308 93 V C -0.494 175.655 176.094 0.091 0.000 1.062 93 V CA -0.779 61.603 62.300 0.138 0.000 0.901 93 V CB 1.476 33.357 31.823 0.097 0.000 1.003 93 V HN 0.577 nan 8.190 nan 0.000 0.425 94 A N 6.211 129.085 122.820 0.089 0.000 2.304 94 A HA 0.829 5.149 4.320 0.000 0.000 0.301 94 A C -1.077 176.527 177.584 0.032 0.000 1.132 94 A CA -0.474 51.600 52.037 0.061 0.000 0.819 94 A CB 0.786 19.816 19.000 0.051 0.000 1.094 94 A HN 0.788 nan 8.150 nan 0.000 0.492 95 L N 2.918 124.153 121.223 0.021 0.000 2.262 95 L HA 0.424 4.764 4.340 0.000 0.000 0.288 95 L C -0.222 176.650 176.870 0.003 0.000 1.035 95 L CA 0.455 55.301 54.840 0.010 0.000 0.820 95 L CB 0.703 42.765 42.059 0.004 0.000 1.204 95 L HN 0.518 nan 8.230 nan 0.000 0.424 96 I N 2.887 123.456 120.570 -0.002 0.000 2.359 96 I HA 0.325 4.496 4.170 0.000 0.000 0.294 96 I C 0.204 176.317 176.117 -0.007 0.000 0.987 96 I CA -0.635 60.658 61.300 -0.011 0.000 1.225 96 I CB 1.267 39.256 38.000 -0.017 0.000 1.366 96 I HN 0.594 nan 8.210 nan 0.000 0.466 97 Q N 6.486 126.280 119.800 -0.009 0.000 2.260 97 Q HA 0.238 4.578 4.340 0.000 0.000 0.238 97 Q C -1.699 174.296 176.000 -0.008 0.000 0.948 97 Q CA -1.624 54.174 55.803 -0.007 0.000 0.895 97 Q CB 0.914 29.648 28.738 -0.007 0.000 1.218 97 Q HN 0.343 nan 8.270 nan 0.000 0.470 98 P HA -0.160 nan 4.420 nan 0.000 0.218 98 P C 0.228 177.523 177.300 -0.009 0.000 1.146 98 P CA 1.293 64.390 63.100 -0.005 0.000 0.820 98 P CB 0.203 31.901 31.700 -0.004 0.000 0.778 99 G N -1.380 107.413 108.800 -0.012 0.000 4.956 99 G HA2 0.316 4.276 3.960 0.000 0.000 0.290 99 G HA3 0.316 4.276 3.960 0.000 0.000 0.290 99 G C -0.715 174.173 174.900 -0.020 0.000 1.352 99 G CA -0.109 44.981 45.100 -0.016 0.000 0.983 99 G HN -0.048 nan 8.290 nan 0.000 0.581 100 K N 0.627 121.013 120.400 -0.022 0.000 2.221 100 K HA 0.608 4.928 4.320 0.000 0.000 0.258 100 K C -0.594 175.982 176.600 -0.040 0.000 0.944 100 K CA -0.778 55.493 56.287 -0.026 0.000 0.823 100 K CB 2.039 34.525 32.500 -0.023 0.000 1.113 100 K HN 0.055 nan 8.250 nan 0.000 0.431 101 V N 6.849 126.739 119.914 -0.039 0.000 2.432 101 V HA 0.228 4.349 4.120 0.000 0.000 0.271 101 V C 0.015 176.063 176.094 -0.077 0.000 1.046 101 V CA -0.175 62.094 62.300 -0.051 0.000 0.945 101 V CB 0.530 32.331 31.823 -0.037 0.000 0.992 101 V HN 0.840 nan 8.190 nan 0.000 0.471 102 L N 6.921 128.062 121.223 -0.137 0.000 2.228 102 L HA 0.353 4.693 4.340 0.000 0.000 0.196 102 L C -0.098 176.582 176.870 -0.317 0.000 1.162 102 L CA 0.977 55.627 54.840 -0.318 0.000 0.801 102 L CB -0.591 41.169 42.059 -0.497 0.000 0.983 102 L HN 0.600 nan 8.230 nan 0.000 0.471 103 Y N 0.681 121.001 120.300 0.033 0.000 2.341 103 Y HA 0.469 5.019 4.550 0.000 0.000 0.340 103 Y C -0.151 175.791 175.900 0.070 0.000 0.997 103 Y CA -1.362 56.800 58.100 0.103 0.000 1.149 103 Y CB 0.371 38.947 38.460 0.193 0.000 1.171 103 Y HN 0.198 nan 8.280 nan 0.000 0.494 104 E N 2.737 123.129 120.200 0.320 0.000 2.224 104 E HA 0.517 4.867 4.350 0.000 0.000 0.265 104 E C -1.251 175.594 176.600 0.408 0.000 0.878 104 E CA -0.948 55.614 56.400 0.271 0.000 0.759 104 E CB 1.910 31.717 29.700 0.178 0.000 1.164 104 E HN 0.404 nan 8.360 nan 0.000 0.414 105 M N 3.408 123.260 119.600 0.419 0.000 2.181 105 M HA 0.295 4.776 4.480 0.000 0.000 0.323 105 M C -1.289 175.209 176.300 0.330 0.000 1.004 105 M CA -0.608 54.936 55.300 0.406 0.000 0.941 105 M CB 1.444 34.291 32.600 0.413 0.000 1.579 105 M HN 0.660 nan 8.290 nan 0.000 0.427 106 D N 4.489 125.131 120.400 0.403 0.000 2.380 106 D HA 0.335 4.976 4.640 0.000 0.000 0.270 106 D C 0.248 176.651 176.300 0.171 0.000 1.363 106 D CA 0.558 54.834 54.000 0.459 0.000 1.057 106 D CB 0.072 41.079 40.800 0.344 0.000 1.096 106 D HN 0.787 nan 8.370 nan 0.000 0.524 107 G N 0.524 109.161 108.800 -0.272 0.000 2.753 107 G HA2 0.358 4.318 3.960 0.000 0.000 0.295 107 G HA3 0.358 4.318 3.960 0.000 0.000 0.295 107 G C -0.851 173.795 174.900 -0.423 0.000 1.437 107 G CA -0.532 44.413 45.100 -0.259 0.000 1.094 107 G HN 0.307 nan 8.290 nan 0.000 0.540 108 V N 2.884 122.732 119.914 -0.109 0.000 2.732 108 V HA 0.458 4.578 4.120 0.000 0.000 0.297 108 V C -1.741 174.324 176.094 -0.048 0.000 1.060 108 V CA -1.846 60.436 62.300 -0.030 0.000 1.038 108 V CB 1.543 33.396 31.823 0.050 0.000 1.003 108 V HN 0.603 nan 8.190 nan 0.000 0.481 109 P HA -0.078 nan 4.420 nan 0.000 0.148 109 P C -0.332 176.971 177.300 0.006 0.000 0.756 109 P CA 1.096 64.200 63.100 0.008 0.000 1.236 109 P CB -0.319 31.399 31.700 0.030 0.000 1.438 110 E N -0.055 120.142 120.200 -0.005 0.000 2.722 110 E HA 0.012 4.363 4.350 0.000 0.000 0.179 110 E C -0.336 176.256 176.600 -0.014 0.000 0.918 110 E CA -0.343 56.052 56.400 -0.008 0.000 1.334 110 E CB 0.127 29.821 29.700 -0.011 0.000 1.064 110 E HN 0.218 nan 8.360 nan 0.000 0.513 111 E N 2.131 122.332 120.200 0.001 0.000 3.471 111 E HA -0.152 4.199 4.350 0.000 0.000 0.240 111 E C 0.682 177.251 176.600 -0.052 0.000 0.916 111 E CA 0.461 56.860 56.400 -0.003 0.000 0.943 111 E CB 0.201 29.915 29.700 0.023 0.000 0.889 111 E HN 0.271 nan 8.360 nan 0.000 0.575 112 L N 0.173 121.354 121.223 -0.071 0.000 3.086 112 L HA 0.492 4.832 4.340 0.000 0.000 0.274 112 L C 1.127 177.901 176.870 -0.159 0.000 1.184 112 L CA 0.784 55.565 54.840 -0.099 0.000 1.002 112 L CB -0.686 41.326 42.059 -0.079 0.000 1.383 112 L HN 0.362 nan 8.230 nan 0.000 0.582 113 A N 0.406 123.110 122.820 -0.193 0.000 2.303 113 A HA 0.138 4.458 4.320 0.000 0.000 0.217 113 A C 2.281 179.602 177.584 -0.439 0.000 1.205 113 A CA 0.188 51.974 52.037 -0.417 0.000 0.875 113 A CB -0.237 18.421 19.000 -0.570 0.000 0.910 113 A HN 0.329 nan 8.150 nan 0.000 0.501 114 R N 0.303 120.678 120.500 -0.208 0.000 2.159 114 R HA -0.133 4.208 4.340 0.000 0.000 0.237 114 R C 1.208 177.403 176.300 -0.175 0.000 1.131 114 R CA 1.545 57.502 56.100 -0.238 0.000 0.982 114 R CB -0.004 29.998 30.300 -0.497 0.000 0.868 114 R HN 0.409 nan 8.270 nan 0.000 0.453 115 E N -0.187 119.900 120.200 -0.187 0.000 2.216 115 E HA -0.078 4.273 4.350 0.000 0.000 0.192 115 E C 1.697 178.199 176.600 -0.163 0.000 0.988 115 E CA 0.993 57.306 56.400 -0.145 0.000 0.834 115 E CB 0.052 29.674 29.700 -0.129 0.000 0.772 115 E HN 0.437 nan 8.360 nan 0.000 0.479 116 A N 0.580 123.236 122.820 -0.274 0.000 1.874 116 A HA -0.066 4.254 4.320 0.000 0.000 0.214 116 A C 1.862 179.286 177.584 -0.267 0.000 1.189 116 A CA 0.649 52.488 52.037 -0.331 0.000 0.615 116 A CB -0.660 18.034 19.000 -0.509 0.000 0.830 116 A HN 0.107 nan 8.150 nan 0.000 0.443 117 F N 0.550 120.441 119.950 -0.098 0.000 2.269 117 F HA -0.075 4.452 4.527 0.000 0.000 0.301 117 F C 2.169 177.945 175.800 -0.040 0.000 1.082 117 F CA 1.464 59.433 58.000 -0.053 0.000 1.360 117 F CB -0.297 38.702 39.000 -0.001 0.000 1.041 117 F HN 0.232 nan 8.300 nan 0.000 0.512 118 K N 0.764 121.217 120.400 0.088 0.000 2.057 118 K HA -0.115 4.205 4.320 0.000 0.000 0.206 118 K C 1.999 178.610 176.600 0.019 0.000 1.050 118 K CA 1.059 57.371 56.287 0.041 0.000 0.935 118 K CB -0.233 32.261 32.500 -0.010 0.000 0.715 118 K HN 0.265 nan 8.250 nan 0.000 0.439 119 L N 0.380 121.591 121.223 -0.019 0.000 2.083 119 L HA -0.122 4.218 4.340 0.000 0.000 0.209 119 L C 2.585 179.448 176.870 -0.013 0.000 1.083 119 L CA 1.213 56.035 54.840 -0.030 0.000 0.752 119 L CB -0.468 41.552 42.059 -0.065 0.000 0.899 119 L HN 0.266 nan 8.230 nan 0.000 0.433 120 A N -0.091 122.726 122.820 -0.005 0.000 1.970 120 A HA 0.050 4.371 4.320 0.000 0.000 0.216 120 A C 2.449 180.075 177.584 0.069 0.000 1.170 120 A CA 1.093 53.138 52.037 0.013 0.000 0.645 120 A CB -0.481 18.505 19.000 -0.023 0.000 0.816 120 A HN 0.342 nan 8.150 nan 0.000 0.447 121 A N -0.515 122.361 122.820 0.092 0.000 2.178 121 A HA 0.293 4.614 4.320 0.000 0.000 0.218 121 A C 1.886 179.509 177.584 0.065 0.000 1.157 121 A CA 1.477 53.573 52.037 0.098 0.000 0.689 121 A CB -0.507 18.555 19.000 0.104 0.000 0.787 121 A HN 1.016 nan 8.150 nan 0.000 0.465 122 A N -1.308 121.540 122.820 0.046 0.000 2.423 122 A HA 0.341 4.661 4.320 0.000 0.000 0.246 122 A C 1.547 179.149 177.584 0.030 0.000 1.278 122 A CA 0.314 52.370 52.037 0.032 0.000 0.903 122 A CB 0.050 19.061 19.000 0.019 0.000 0.997 122 A HN 0.436 nan 8.150 nan 0.000 0.510 123 K N -0.422 120.002 120.400 0.039 0.000 2.387 123 K HA 0.258 4.578 4.320 0.000 0.000 0.197 123 K C 0.365 176.995 176.600 0.051 0.000 1.127 123 K CA 0.039 56.348 56.287 0.038 0.000 0.950 123 K CB 0.220 32.738 32.500 0.031 0.000 1.017 123 K HN 0.601 nan 8.250 nan 0.000 0.519 124 L N 1.467 122.730 121.223 0.068 0.000 2.292 124 L HA 0.475 4.815 4.340 0.000 0.000 0.284 124 L C -2.423 174.480 176.870 0.056 0.000 1.065 124 L CA -2.033 52.850 54.840 0.072 0.000 0.806 124 L CB 0.523 42.640 42.059 0.097 0.000 1.175 124 L HN -0.183 nan 8.230 nan 0.000 0.431 125 P HA 0.218 nan 4.420 nan 0.000 0.249 125 P C -0.752 176.570 177.300 0.037 0.000 1.737 125 P CA 0.282 63.405 63.100 0.039 0.000 1.128 125 P CB 0.194 31.916 31.700 0.036 0.000 1.942 126 I N 1.200 121.793 120.570 0.038 0.000 2.688 126 I HA 0.079 4.249 4.170 0.000 0.000 0.287 126 I C -1.110 175.030 176.117 0.038 0.000 1.707 126 I CA -0.605 60.715 61.300 0.034 0.000 1.043 126 I CB 2.249 40.268 38.000 0.032 0.000 1.540 126 I HN 0.042 nan 8.210 nan 0.000 0.463 127 K N 5.582 126.002 120.400 0.033 0.000 2.294 127 K HA 0.260 4.580 4.320 0.000 0.000 0.288 127 K C 0.382 177.005 176.600 0.038 0.000 1.072 127 K CA -0.009 56.299 56.287 0.035 0.000 0.960 127 K CB 0.225 32.742 32.500 0.029 0.000 1.043 127 K HN 0.672 nan 8.250 nan 0.000 0.455 128 T N -0.663 113.922 114.554 0.051 0.000 2.934 128 T HA 0.311 4.661 4.350 0.000 0.000 0.283 128 T C 0.198 174.936 174.700 0.063 0.000 1.005 128 T CA -0.750 61.383 62.100 0.055 0.000 1.041 128 T CB 1.898 70.811 68.868 0.075 0.000 1.042 128 T HN 0.339 nan 8.240 nan 0.000 0.505 129 T N 0.777 115.366 114.554 0.059 0.000 2.900 129 T HA 0.537 4.887 4.350 0.000 0.000 0.295 129 T C -1.473 173.289 174.700 0.103 0.000 1.044 129 T CA -0.828 61.319 62.100 0.078 0.000 0.995 129 T CB 0.912 69.806 68.868 0.043 0.000 1.072 129 T HN 0.557 nan 8.240 nan 0.000 0.473 130 F N 5.126 125.062 119.950 -0.023 0.000 2.427 130 F HA 0.640 5.167 4.527 0.000 0.000 0.352 130 F C -0.731 175.045 175.800 -0.041 0.000 1.100 130 F CA -0.473 57.497 58.000 -0.051 0.000 1.191 130 F CB 0.587 39.578 39.000 -0.014 0.000 1.128 130 F HN 0.305 nan 8.300 nan 0.000 0.533 131 V N 6.193 125.636 119.914 -0.785 0.000 2.604 131 V HA 0.233 4.353 4.120 0.000 0.000 0.305 131 V C 0.487 176.073 176.094 -0.847 0.000 1.043 131 V CA -0.334 61.592 62.300 -0.624 0.000 0.888 131 V CB 1.512 33.156 31.823 -0.298 0.000 0.995 131 V HN 0.906 nan 8.190 nan 0.000 0.429 132 T N 2.676 116.916 114.554 -0.523 0.000 3.031 132 T HA 0.085 4.435 4.350 0.000 0.000 0.254 132 T C 0.899 175.573 174.700 -0.043 0.000 1.060 132 T CA 0.709 62.629 62.100 -0.300 0.000 1.135 132 T CB -0.032 68.752 68.868 -0.140 0.000 0.896 132 T HN 0.744 nan 8.240 nan 0.000 0.472 133 K N 0.000 120.361 120.400 -0.066 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 133 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543