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 3llv_1_A DATA FIRST_RESID 6 DATA SEQUENCE RYEYIVIGSE AAGVGLVREL TAAGKKVLAV DKSKEKIELL EDEGFDAVIA DATA SEQUENCE DPTDESFYRS LDLEGVSAVL ITGSDDEFNL KILKALRSVS DVYAIVRVSS DATA SEQUENCE PKKKEEFEEA GANLVVLVAD AVKQAFXDKI KK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.123 176.300 -0.296 0.000 0.893 6 R CA 0.000 55.967 56.100 -0.221 0.000 0.921 6 R CB 0.000 30.216 30.300 -0.141 0.000 0.687 7 Y N 0.203 120.505 120.300 0.002 0.000 2.320 7 Y HA 0.422 4.967 4.550 -0.009 0.000 0.324 7 Y C 1.648 177.523 175.900 -0.042 0.000 1.190 7 Y CA -0.282 57.825 58.100 0.013 0.000 1.215 7 Y CB 2.181 40.669 38.460 0.047 0.000 1.221 7 Y HN 0.751 nan 8.280 nan 0.000 0.486 8 E N 1.086 121.342 120.200 0.092 0.000 2.216 8 E HA 0.020 4.360 4.350 -0.017 0.000 0.192 8 E C -0.960 175.372 176.600 -0.446 0.000 0.973 8 E CA 0.504 56.791 56.400 -0.189 0.000 0.851 8 E CB 0.354 29.931 29.700 -0.206 0.000 0.804 8 E HN 0.641 nan 8.360 nan 0.000 0.477 9 Y N 0.045 120.425 120.300 0.133 0.000 2.442 9 Y HA 0.386 4.931 4.550 -0.009 0.000 0.344 9 Y C -0.322 175.624 175.900 0.076 0.000 0.976 9 Y CA -1.102 57.054 58.100 0.093 0.000 1.040 9 Y CB 1.583 40.083 38.460 0.066 0.000 1.228 9 Y HN -0.102 nan 8.280 nan 0.000 0.451 10 I N 4.214 124.907 120.570 0.205 0.000 2.389 10 I HA 0.337 4.497 4.170 -0.017 0.000 0.288 10 I C -0.800 175.390 176.117 0.122 0.000 0.999 10 I CA -0.843 60.529 61.300 0.120 0.000 1.129 10 I CB 1.356 39.434 38.000 0.129 0.000 1.288 10 I HN 0.293 nan 8.210 nan 0.000 0.444 11 V N 7.640 127.596 119.914 0.070 0.000 2.328 11 V HA 0.428 4.538 4.120 -0.017 0.000 0.278 11 V C 0.295 176.414 176.094 0.041 0.000 1.021 11 V CA -0.467 61.861 62.300 0.046 0.000 0.838 11 V CB 1.716 33.537 31.823 -0.003 0.000 0.999 11 V HN 0.446 nan 8.190 nan 0.000 0.447 12 I N 4.392 124.999 120.570 0.062 0.000 2.331 12 I HA 0.718 4.878 4.170 -0.017 0.000 0.292 12 I C 0.759 176.905 176.117 0.048 0.000 0.998 12 I CA -0.046 61.292 61.300 0.064 0.000 1.267 12 I CB 1.442 39.502 38.000 0.100 0.000 1.386 12 I HN 0.839 nan 8.210 nan 0.000 0.476 13 G N 3.809 112.635 108.800 0.043 0.000 3.421 13 G HA2 -0.131 3.819 3.960 -0.017 0.000 0.686 13 G HA3 -0.131 3.819 3.960 -0.017 0.000 0.686 13 G C -0.079 174.826 174.900 0.007 0.000 1.056 13 G CA -0.234 44.893 45.100 0.044 0.000 0.891 13 G HN 0.804 nan 8.290 nan 0.000 0.514 14 S N -0.372 115.327 115.700 -0.001 0.000 2.506 14 S HA 0.688 5.147 4.470 -0.017 0.000 0.245 14 S C 0.772 175.359 174.600 -0.021 0.000 1.088 14 S CA 1.097 59.283 58.200 -0.023 0.000 1.099 14 S CB 0.603 63.788 63.200 -0.024 0.000 0.805 14 S HN 1.831 nan 8.310 nan 0.000 0.461 15 E N 1.203 121.395 120.200 -0.013 0.000 3.188 15 E HA 0.806 5.146 4.350 -0.017 0.000 0.262 15 E C 1.475 178.062 176.600 -0.022 0.000 1.341 15 E CA -0.225 56.167 56.400 -0.013 0.000 1.140 15 E CB -0.642 29.055 29.700 -0.004 0.000 1.306 15 E HN 0.583 nan 8.360 nan 0.000 0.694 16 A N -0.565 122.244 122.820 -0.019 0.000 1.902 16 A HA 0.190 4.500 4.320 -0.017 0.000 0.217 16 A C 2.613 180.177 177.584 -0.033 0.000 1.181 16 A CA 2.934 54.956 52.037 -0.025 0.000 0.623 16 A CB -1.040 17.950 19.000 -0.018 0.000 0.818 16 A HN 1.375 nan 8.150 nan 0.000 0.443 17 A N -0.499 122.304 122.820 -0.028 0.000 1.902 17 A HA 0.136 4.446 4.320 -0.017 0.000 0.217 17 A C 2.422 179.979 177.584 -0.045 0.000 1.181 17 A CA 1.952 53.969 52.037 -0.033 0.000 0.623 17 A CB -1.408 17.577 19.000 -0.025 0.000 0.818 17 A HN 0.714 nan 8.150 nan 0.000 0.443 18 G N -0.075 108.700 108.800 -0.041 0.000 2.433 18 G HA2 -0.166 3.783 3.960 -0.017 0.000 0.216 18 G HA3 -0.166 3.783 3.960 -0.017 0.000 0.216 18 G C 1.641 176.486 174.900 -0.092 0.000 1.186 18 G CA 2.134 47.203 45.100 -0.052 0.000 0.779 18 G HN 1.027 nan 8.290 nan 0.000 0.543 19 V N -0.404 119.453 119.914 -0.096 0.000 2.515 19 V HA 0.095 4.204 4.120 -0.017 0.000 0.250 19 V C 2.702 178.699 176.094 -0.161 0.000 1.058 19 V CA 1.932 64.143 62.300 -0.149 0.000 1.064 19 V CB -1.200 30.557 31.823 -0.110 0.000 0.675 19 V HN 0.295 nan 8.190 nan 0.000 0.461 20 G N 0.522 109.260 108.800 -0.103 0.000 2.418 20 G HA2 -0.172 3.778 3.960 -0.017 0.000 0.217 20 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.217 20 G C 1.577 176.416 174.900 -0.103 0.000 1.158 20 G CA 1.242 46.290 45.100 -0.086 0.000 0.771 20 G HN 0.522 nan 8.290 nan 0.000 0.545 21 L N 0.194 121.353 121.223 -0.107 0.000 2.093 21 L HA -0.068 4.262 4.340 -0.017 0.000 0.208 21 L C 3.012 179.792 176.870 -0.148 0.000 1.085 21 L CA 0.350 55.120 54.840 -0.117 0.000 0.755 21 L CB -0.360 41.639 42.059 -0.100 0.000 0.904 21 L HN 0.087 nan 8.230 nan 0.000 0.435 22 V N -0.200 119.594 119.914 -0.200 0.000 2.392 22 V HA -0.311 3.798 4.120 -0.017 0.000 0.249 22 V C 2.615 178.508 176.094 -0.336 0.000 1.059 22 V CA 1.782 63.899 62.300 -0.304 0.000 1.051 22 V CB -0.640 30.894 31.823 -0.482 0.000 0.658 22 V HN 0.419 nan 8.190 nan 0.000 0.455 23 R N -0.405 119.922 120.500 -0.288 0.000 2.062 23 R HA -0.152 4.178 4.340 -0.017 0.000 0.229 23 R C 2.434 178.739 176.300 0.008 0.000 1.128 23 R CA 1.651 57.706 56.100 -0.076 0.000 0.960 23 R CB -0.279 30.008 30.300 -0.021 0.000 0.855 23 R HN 0.593 nan 8.270 nan 0.000 0.432 24 E N 0.832 121.008 120.200 -0.040 0.000 2.106 24 E HA -0.150 4.189 4.350 -0.017 0.000 0.192 24 E C 1.998 178.579 176.600 -0.032 0.000 0.984 24 E CA 0.805 57.188 56.400 -0.029 0.000 0.806 24 E CB 0.079 29.748 29.700 -0.052 0.000 0.750 24 E HN 0.229 nan 8.360 nan 0.000 0.458 25 L N 0.190 121.373 121.223 -0.066 0.000 2.093 25 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 25 L C 2.587 179.478 176.870 0.035 0.000 1.085 25 L CA 1.369 56.166 54.840 -0.071 0.000 0.755 25 L CB -0.441 41.518 42.059 -0.167 0.000 0.904 25 L HN 0.175 nan 8.230 nan 0.000 0.435 26 T N 0.020 114.627 114.554 0.087 0.000 2.720 26 T HA -0.213 4.127 4.350 -0.017 0.000 0.268 26 T C 1.988 176.759 174.700 0.119 0.000 1.037 26 T CA 1.421 63.619 62.100 0.163 0.000 1.144 26 T CB -0.276 68.789 68.868 0.328 0.000 0.864 26 T HN 0.454 nan 8.240 nan 0.000 0.444 27 A N 1.253 124.129 122.820 0.094 0.000 1.969 27 A HA 0.263 4.573 4.320 -0.017 0.000 0.218 27 A C 2.456 180.068 177.584 0.046 0.000 1.169 27 A CA 1.489 53.566 52.037 0.066 0.000 0.635 27 A CB -0.782 18.250 19.000 0.052 0.000 0.810 27 A HN 0.507 nan 8.150 nan 0.000 0.445 28 A N -1.475 121.368 122.820 0.039 0.000 2.235 28 A HA 0.400 4.709 4.320 -0.017 0.000 0.208 28 A C 1.640 179.256 177.584 0.054 0.000 1.172 28 A CA 1.134 53.191 52.037 0.034 0.000 0.786 28 A CB -1.024 17.985 19.000 0.015 0.000 0.804 28 A HN 1.914 nan 8.150 nan 0.000 0.479 29 G N -0.353 108.488 108.800 0.068 0.000 2.204 29 G HA2 -0.186 3.764 3.960 -0.017 0.000 0.244 29 G HA3 -0.186 3.764 3.960 -0.017 0.000 0.244 29 G C -0.191 174.769 174.900 0.100 0.000 1.062 29 G CA 0.235 45.380 45.100 0.075 0.000 0.798 29 G HN 0.398 nan 8.290 nan 0.000 0.496 30 K N -0.315 120.166 120.400 0.135 0.000 2.156 30 K HA 0.787 5.096 4.320 -0.017 0.000 0.250 30 K C 0.311 177.036 176.600 0.209 0.000 0.955 30 K CA -0.142 56.263 56.287 0.198 0.000 0.855 30 K CB 1.292 33.978 32.500 0.310 0.000 1.101 30 K HN 0.598 nan 8.250 nan 0.000 0.434 31 K N 1.208 121.738 120.400 0.217 0.000 2.285 31 K HA 0.463 4.772 4.320 -0.017 0.000 0.286 31 K C -0.248 176.583 176.600 0.384 0.000 1.072 31 K CA -0.647 55.792 56.287 0.253 0.000 0.913 31 K CB 0.298 32.883 32.500 0.142 0.000 1.067 31 K HN 0.393 nan 8.250 nan 0.000 0.479 32 V N 2.422 122.565 119.914 0.381 0.000 2.604 32 V HA 0.594 4.704 4.120 -0.017 0.000 0.305 32 V C -0.789 175.372 176.094 0.112 0.000 1.043 32 V CA -1.073 61.389 62.300 0.271 0.000 0.888 32 V CB 1.539 33.462 31.823 0.166 0.000 0.995 32 V HN 0.819 nan 8.190 nan 0.000 0.429 33 L N 3.995 125.103 121.223 -0.193 0.000 2.313 33 L HA 0.911 5.240 4.340 -0.017 0.000 0.283 33 L C 0.208 176.986 176.870 -0.153 0.000 1.013 33 L CA -0.186 54.392 54.840 -0.437 0.000 0.816 33 L CB 1.296 42.743 42.059 -1.020 0.000 1.236 33 L HN 0.819 nan 8.230 nan 0.000 0.419 34 A N 4.985 127.754 122.820 -0.086 0.000 2.309 34 A HA 0.759 5.068 4.320 -0.017 0.000 0.298 34 A C -1.003 176.561 177.584 -0.033 0.000 1.165 34 A CA -0.459 51.549 52.037 -0.049 0.000 0.821 34 A CB 0.909 19.877 19.000 -0.054 0.000 1.102 34 A HN 0.570 nan 8.150 nan 0.000 0.500 35 V N 3.016 122.918 119.914 -0.021 0.000 2.588 35 V HA 0.617 4.727 4.120 -0.017 0.000 0.304 35 V C -0.611 175.447 176.094 -0.060 0.000 1.042 35 V CA -0.544 61.722 62.300 -0.057 0.000 0.877 35 V CB 1.777 33.581 31.823 -0.031 0.000 0.996 35 V HN 1.031 nan 8.190 nan 0.000 0.425 36 D N 2.698 123.044 120.400 -0.091 0.000 2.663 36 D HA 0.376 5.006 4.640 -0.017 0.000 0.233 36 D C 0.392 176.651 176.300 -0.069 0.000 1.240 36 D CA 0.073 54.046 54.000 -0.045 0.000 0.774 36 D CB 2.566 43.353 40.800 -0.020 0.000 1.443 36 D HN 0.432 nan 8.370 nan 0.000 0.441 37 K N 0.495 120.877 120.400 -0.030 0.000 2.366 37 K HA 0.030 4.340 4.320 -0.017 0.000 0.198 37 K C 1.031 177.606 176.600 -0.041 0.000 1.044 37 K CA 0.883 57.145 56.287 -0.041 0.000 0.973 37 K CB -0.128 32.364 32.500 -0.013 0.000 0.767 37 K HN 0.247 nan 8.250 nan 0.000 0.475 38 S N 0.685 116.365 115.700 -0.034 0.000 2.414 38 S HA 0.158 4.618 4.470 -0.017 0.000 0.290 38 S C 1.234 175.820 174.600 -0.023 0.000 1.160 38 S CA -0.264 57.919 58.200 -0.029 0.000 1.069 38 S CB 0.734 63.919 63.200 -0.025 0.000 1.012 38 S HN 0.503 nan 8.310 nan 0.000 0.510 39 K N 3.466 123.853 120.400 -0.021 0.000 2.059 39 K HA -0.226 4.084 4.320 -0.017 0.000 0.212 39 K C 1.846 178.443 176.600 -0.005 0.000 1.050 39 K CA 2.178 58.457 56.287 -0.013 0.000 0.927 39 K CB -0.207 32.286 32.500 -0.012 0.000 0.714 39 K HN 0.754 nan 8.250 nan 0.000 0.447 40 E N 0.696 120.893 120.200 -0.006 0.000 2.047 40 E HA -0.153 4.187 4.350 -0.017 0.000 0.191 40 E C 1.644 178.247 176.600 0.004 0.000 0.987 40 E CA 1.674 58.074 56.400 -0.001 0.000 0.799 40 E CB 0.130 29.828 29.700 -0.004 0.000 0.752 40 E HN 0.234 nan 8.360 nan 0.000 0.449 41 K N -0.098 120.302 120.400 -0.000 0.000 2.097 41 K HA -0.068 4.242 4.320 -0.017 0.000 0.205 41 K C 1.988 178.594 176.600 0.011 0.000 1.050 41 K CA 1.028 57.316 56.287 0.003 0.000 0.938 41 K CB -0.058 32.438 32.500 -0.006 0.000 0.718 41 K HN 0.193 nan 8.250 nan 0.000 0.442 42 I N 1.813 122.387 120.570 0.006 0.000 2.202 42 I HA -0.194 3.965 4.170 -0.017 0.000 0.242 42 I C 1.995 178.132 176.117 0.033 0.000 1.091 42 I CA 1.531 62.840 61.300 0.015 0.000 1.368 42 I CB -0.910 37.089 38.000 -0.001 0.000 1.058 42 I HN 0.223 nan 8.210 nan 0.000 0.410 43 E N 0.745 120.960 120.200 0.025 0.000 2.118 43 E HA -0.229 4.110 4.350 -0.017 0.000 0.195 43 E C 2.516 179.141 176.600 0.042 0.000 0.992 43 E CA 1.803 58.222 56.400 0.031 0.000 0.804 43 E CB -0.266 29.446 29.700 0.020 0.000 0.741 43 E HN 0.512 nan 8.360 nan 0.000 0.458 44 L N 0.607 121.856 121.223 0.043 0.000 2.056 44 L HA -0.074 4.256 4.340 -0.017 0.000 0.207 44 L C 2.484 179.412 176.870 0.097 0.000 1.078 44 L CA 1.588 56.462 54.840 0.057 0.000 0.749 44 L CB -1.460 40.628 42.059 0.048 0.000 0.901 44 L HN 0.112 nan 8.230 nan 0.000 0.433 45 L N -0.965 120.326 121.223 0.114 0.000 2.042 45 L HA -0.259 4.070 4.340 -0.017 0.000 0.210 45 L C 2.839 179.841 176.870 0.220 0.000 1.076 45 L CA 1.872 56.841 54.840 0.215 0.000 0.749 45 L CB -0.637 41.510 42.059 0.146 0.000 0.893 45 L HN 0.579 nan 8.230 nan 0.000 0.432 46 E N -0.058 120.219 120.200 0.129 0.000 2.077 46 E HA -0.226 4.114 4.350 -0.017 0.000 0.193 46 E C 1.728 178.360 176.600 0.053 0.000 0.989 46 E CA 1.262 57.718 56.400 0.093 0.000 0.800 46 E CB -0.119 29.622 29.700 0.068 0.000 0.746 46 E HN 0.463 nan 8.360 nan 0.000 0.452 47 D N 0.914 121.343 120.400 0.048 0.000 2.190 47 D HA -0.161 4.468 4.640 -0.017 0.000 0.200 47 D C 1.297 177.599 176.300 0.003 0.000 0.992 47 D CA 1.089 55.104 54.000 0.025 0.000 0.854 47 D CB -0.134 40.684 40.800 0.029 0.000 0.936 47 D HN 0.317 nan 8.370 nan 0.000 0.462 48 E N -0.867 119.344 120.200 0.018 0.000 2.489 48 E HA 0.224 4.564 4.350 -0.017 0.000 0.193 48 E C 1.123 177.557 176.600 -0.277 0.000 1.057 48 E CA 0.388 56.747 56.400 -0.068 0.000 0.866 48 E CB 0.501 30.237 29.700 0.060 0.000 0.916 48 E HN 0.274 nan 8.360 nan 0.000 0.500 49 G N 1.074 109.759 108.800 -0.192 0.000 2.144 49 G HA2 -0.237 3.713 3.960 -0.017 0.000 0.218 49 G HA3 -0.237 3.713 3.960 -0.017 0.000 0.218 49 G C -0.113 174.620 174.900 -0.278 0.000 0.988 49 G CA -0.449 44.513 45.100 -0.231 0.000 0.659 49 G HN 0.112 nan 8.290 nan 0.000 0.522 50 F N 1.487 121.461 119.950 0.039 0.000 2.371 50 F HA 0.472 4.987 4.527 -0.020 0.000 0.329 50 F C 0.689 176.525 175.800 0.059 0.000 1.107 50 F CA -1.067 56.962 58.000 0.049 0.000 1.137 50 F CB 0.667 39.688 39.000 0.036 0.000 1.214 50 F HN -0.077 nan 8.300 nan 0.000 0.536 51 D N 1.929 122.507 120.400 0.298 0.000 2.325 51 D HA 0.491 5.120 4.640 -0.017 0.000 0.251 51 D C -0.497 175.876 176.300 0.122 0.000 1.196 51 D CA 0.253 54.380 54.000 0.211 0.000 0.866 51 D CB 1.197 42.180 40.800 0.305 0.000 1.101 51 D HN 0.585 nan 8.370 nan 0.000 0.476 52 A N 2.027 124.904 122.820 0.094 0.000 2.520 52 A HA 0.614 4.924 4.320 -0.017 0.000 0.298 52 A C -1.314 176.293 177.584 0.040 0.000 1.051 52 A CA -0.742 51.324 52.037 0.047 0.000 0.690 52 A CB 2.144 21.182 19.000 0.063 0.000 1.281 52 A HN 0.344 nan 8.150 nan 0.000 0.402 53 V N 3.028 122.950 119.914 0.013 0.000 2.841 53 V HA 0.590 4.700 4.120 -0.017 0.000 0.310 53 V C -1.024 175.036 176.094 -0.057 0.000 1.090 53 V CA -0.740 61.568 62.300 0.013 0.000 0.930 53 V CB 1.758 33.631 31.823 0.083 0.000 1.014 53 V HN 0.785 nan 8.190 nan 0.000 0.425 54 I N 6.270 126.806 120.570 -0.056 0.000 2.379 54 I HA 0.646 4.805 4.170 -0.017 0.000 0.290 54 I C 0.421 176.431 176.117 -0.178 0.000 1.063 54 I CA 0.685 61.929 61.300 -0.094 0.000 1.351 54 I CB 0.969 38.939 38.000 -0.051 0.000 1.410 54 I HN 0.836 nan 8.210 nan 0.000 0.505 55 A N 4.969 127.612 122.820 -0.296 0.000 2.604 55 A HA 0.425 4.735 4.320 -0.017 0.000 0.295 55 A C -1.415 175.947 177.584 -0.370 0.000 1.067 55 A CA -0.712 51.038 52.037 -0.479 0.000 0.683 55 A CB 1.519 19.779 19.000 -1.233 0.000 1.281 55 A HN 0.560 nan 8.150 nan 0.000 0.407 56 D N 2.213 122.443 120.400 -0.283 0.000 2.339 56 D HA 0.360 4.990 4.640 -0.017 0.000 0.241 56 D C -1.572 174.605 176.300 -0.204 0.000 1.183 56 D CA -1.738 52.184 54.000 -0.129 0.000 0.859 56 D CB 1.246 42.025 40.800 -0.036 0.000 1.067 56 D HN 0.183 nan 8.370 nan 0.000 0.484 57 P HA -0.021 nan 4.420 nan 0.000 0.249 57 P C 0.761 178.062 177.300 0.001 0.000 1.241 57 P CA 0.483 63.512 63.100 -0.118 0.000 0.781 57 P CB -0.101 31.578 31.700 -0.035 0.000 1.088 58 T N -4.909 109.616 114.554 -0.049 0.000 3.069 58 T HA 0.067 4.406 4.350 -0.017 0.000 0.252 58 T C 0.410 175.149 174.700 0.065 0.000 1.053 58 T CA -0.236 61.867 62.100 0.005 0.000 0.964 58 T CB -0.585 68.256 68.868 -0.044 0.000 1.005 58 T HN -0.139 nan 8.240 nan 0.000 0.532 59 D N 1.768 122.180 120.400 0.020 0.000 2.365 59 D HA 0.168 4.798 4.640 -0.017 0.000 0.237 59 D C 1.009 177.350 176.300 0.068 0.000 1.190 59 D CA -0.303 53.714 54.000 0.028 0.000 0.867 59 D CB 0.981 41.775 40.800 -0.010 0.000 1.050 59 D HN 0.323 nan 8.370 nan 0.000 0.491 60 E N 1.375 121.655 120.200 0.133 0.000 2.160 60 E HA -0.153 4.187 4.350 -0.017 0.000 0.195 60 E C 1.526 178.203 176.600 0.129 0.000 0.991 60 E CA 0.946 57.465 56.400 0.198 0.000 0.810 60 E CB 0.204 29.984 29.700 0.134 0.000 0.742 60 E HN 0.418 nan 8.360 nan 0.000 0.466 61 S N 0.545 116.290 115.700 0.075 0.000 2.423 61 S HA -0.138 4.321 4.470 -0.017 0.000 0.231 61 S C 1.512 176.128 174.600 0.025 0.000 1.014 61 S CA 0.623 58.852 58.200 0.048 0.000 0.965 61 S CB -0.255 62.971 63.200 0.043 0.000 0.785 61 S HN 0.302 nan 8.310 nan 0.000 0.495 62 F N 1.873 121.733 119.950 -0.151 0.000 2.095 62 F HA -0.174 4.344 4.527 -0.014 0.000 0.298 62 F C 1.817 177.477 175.800 -0.232 0.000 1.104 62 F CA 1.302 59.153 58.000 -0.247 0.000 1.232 62 F CB -0.616 38.132 39.000 -0.419 0.000 0.987 62 F HN 0.156 nan 8.300 nan 0.000 0.475 63 Y N 0.533 120.769 120.300 -0.106 0.000 2.274 63 Y HA -0.099 4.440 4.550 -0.019 0.000 0.290 63 Y C 2.530 178.326 175.900 -0.174 0.000 1.145 63 Y CA 1.424 59.409 58.100 -0.192 0.000 1.203 63 Y CB -0.893 37.551 38.460 -0.027 0.000 0.984 63 Y HN 0.023 nan 8.280 nan 0.000 0.533 64 R N -0.274 120.237 120.500 0.019 0.000 2.189 64 R HA -0.091 4.239 4.340 -0.017 0.000 0.223 64 R C 2.230 178.496 176.300 -0.056 0.000 1.092 64 R CA 1.270 57.367 56.100 -0.004 0.000 0.989 64 R CB -0.415 29.895 30.300 0.017 0.000 0.876 64 R HN 0.397 nan 8.270 nan 0.000 0.457 65 S N 0.014 115.635 115.700 -0.131 0.000 2.527 65 S HA 0.075 4.535 4.470 -0.017 0.000 0.222 65 S C 0.903 175.414 174.600 -0.149 0.000 0.985 65 S CA 0.008 58.131 58.200 -0.129 0.000 0.921 65 S CB 0.003 63.127 63.200 -0.126 0.000 0.772 65 S HN 0.061 nan 8.310 nan 0.000 0.529 66 L N 1.869 122.970 121.223 -0.203 0.000 2.379 66 L HA 0.459 4.789 4.340 -0.017 0.000 0.269 66 L C -0.055 176.790 176.870 -0.040 0.000 1.084 66 L CA -0.740 54.023 54.840 -0.130 0.000 0.802 66 L CB 0.702 42.651 42.059 -0.183 0.000 1.175 66 L HN 0.092 nan 8.230 nan 0.000 0.448 67 D N 2.500 122.900 120.400 0.001 0.000 2.441 67 D HA 0.193 4.823 4.640 -0.017 0.000 0.221 67 D C 0.408 176.720 176.300 0.019 0.000 1.156 67 D CA 0.022 54.025 54.000 0.005 0.000 0.896 67 D CB 0.958 41.759 40.800 0.001 0.000 1.028 67 D HN 0.397 nan 8.370 nan 0.000 0.509 68 L N 2.745 123.975 121.223 0.012 0.000 2.607 68 L HA 0.120 4.450 4.340 -0.017 0.000 0.228 68 L C 2.439 179.312 176.870 0.004 0.000 1.123 68 L CA 0.316 55.166 54.840 0.017 0.000 0.890 68 L CB 0.084 42.151 42.059 0.013 0.000 1.103 68 L HN 0.398 nan 8.230 nan 0.000 0.468 69 E N 0.750 120.949 120.200 -0.002 0.000 2.208 69 E HA -0.044 4.295 4.350 -0.017 0.000 0.193 69 E C 2.098 178.689 176.600 -0.016 0.000 0.988 69 E CA 1.047 57.443 56.400 -0.008 0.000 0.828 69 E CB -0.664 29.031 29.700 -0.009 0.000 0.763 69 E HN 0.497 nan 8.360 nan 0.000 0.478 70 G N -0.114 108.674 108.800 -0.020 0.000 2.985 70 G HA2 0.296 4.246 3.960 -0.017 0.000 0.209 70 G HA3 0.296 4.246 3.960 -0.017 0.000 0.209 70 G C 0.637 175.505 174.900 -0.055 0.000 1.165 70 G CA 0.331 45.410 45.100 -0.036 0.000 0.776 70 G HN 0.356 nan 8.290 nan 0.000 0.541 71 V N 1.360 121.250 119.914 -0.040 0.000 2.655 71 V HA 0.059 4.169 4.120 -0.017 0.000 0.300 71 V C 1.425 177.446 176.094 -0.123 0.000 1.044 71 V CA 0.429 62.687 62.300 -0.070 0.000 1.095 71 V CB 1.461 33.279 31.823 -0.008 0.000 0.952 71 V HN 0.275 nan 8.190 nan 0.000 0.485 72 S N 2.641 118.177 115.700 -0.274 0.000 2.371 72 S HA 0.341 4.801 4.470 -0.017 0.000 0.221 72 S C 0.553 175.081 174.600 -0.120 0.000 1.036 72 S CA 0.810 58.837 58.200 -0.289 0.000 0.965 72 S CB 0.204 63.081 63.200 -0.537 0.000 0.845 72 S HN 1.053 nan 8.310 nan 0.000 0.475 73 A N 0.507 123.294 122.820 -0.055 0.000 2.589 73 A HA 0.645 4.955 4.320 -0.017 0.000 0.296 73 A C -1.340 176.372 177.584 0.212 0.000 1.062 73 A CA -0.548 51.619 52.037 0.216 0.000 0.686 73 A CB 1.180 20.418 19.000 0.397 0.000 1.282 73 A HN 0.042 nan 8.150 nan 0.000 0.404 74 V N 2.316 122.336 119.914 0.176 0.000 2.394 74 V HA 0.435 4.544 4.120 -0.017 0.000 0.282 74 V C -0.364 175.807 176.094 0.129 0.000 1.031 74 V CA -0.238 62.142 62.300 0.135 0.000 0.881 74 V CB 1.133 32.995 31.823 0.065 0.000 0.982 74 V HN 0.659 nan 8.190 nan 0.000 0.451 75 L N 6.442 127.739 121.223 0.124 0.000 2.280 75 L HA 0.577 4.907 4.340 -0.017 0.000 0.287 75 L C -0.502 176.403 176.870 0.058 0.000 1.023 75 L CA -0.326 54.566 54.840 0.086 0.000 0.819 75 L CB 1.414 43.517 42.059 0.073 0.000 1.212 75 L HN 0.483 nan 8.230 nan 0.000 0.420 76 I N 3.156 123.749 120.570 0.039 0.000 2.306 76 I HA 0.126 4.286 4.170 -0.017 0.000 0.288 76 I C 1.061 177.188 176.117 0.017 0.000 1.036 76 I CA 0.058 61.379 61.300 0.035 0.000 1.221 76 I CB 1.417 39.438 38.000 0.034 0.000 1.385 76 I HN 0.678 nan 8.210 nan 0.000 0.472 77 T N 0.739 115.307 114.554 0.024 0.000 3.040 77 T HA 0.212 4.551 4.350 -0.017 0.000 0.266 77 T C 0.871 175.582 174.700 0.018 0.000 1.005 77 T CA -0.252 61.852 62.100 0.008 0.000 0.906 77 T CB 0.261 69.128 68.868 -0.001 0.000 1.082 77 T HN 0.514 nan 8.240 nan 0.000 0.531 78 G N 1.335 110.166 108.800 0.051 0.000 2.636 78 G HA2 0.374 4.324 3.960 -0.017 0.000 0.246 78 G HA3 0.374 4.324 3.960 -0.017 0.000 0.246 78 G C 0.761 175.695 174.900 0.056 0.000 1.216 78 G CA 0.010 45.155 45.100 0.075 0.000 0.854 78 G HN 0.489 nan 8.290 nan 0.000 0.572 79 S N -1.143 114.588 115.700 0.052 0.000 2.572 79 S HA 0.108 4.568 4.470 -0.017 0.000 0.228 79 S C 0.187 174.816 174.600 0.048 0.000 0.963 79 S CA -0.096 58.122 58.200 0.030 0.000 0.939 79 S CB 0.354 63.563 63.200 0.015 0.000 0.804 79 S HN 0.500 nan 8.310 nan 0.000 0.480 80 D N 1.512 121.969 120.400 0.095 0.000 2.460 80 D HA 0.265 4.894 4.640 -0.017 0.000 0.232 80 D C -0.042 176.365 176.300 0.179 0.000 1.079 80 D CA -0.317 53.757 54.000 0.123 0.000 0.864 80 D CB 1.288 42.168 40.800 0.134 0.000 1.048 80 D HN -0.113 nan 8.370 nan 0.000 0.523 81 D N 2.420 122.910 120.400 0.150 0.000 2.116 81 D HA -0.179 4.451 4.640 -0.017 0.000 0.193 81 D C 1.469 177.972 176.300 0.338 0.000 0.998 81 D CA 1.109 55.254 54.000 0.241 0.000 0.836 81 D CB 0.422 41.345 40.800 0.206 0.000 0.951 81 D HN 0.518 nan 8.370 nan 0.000 0.449 82 E N -0.238 120.099 120.200 0.228 0.000 2.110 82 E HA -0.130 4.210 4.350 -0.017 0.000 0.193 82 E C 2.010 178.742 176.600 0.219 0.000 0.988 82 E CA 0.254 56.763 56.400 0.181 0.000 0.804 82 E CB -0.458 29.319 29.700 0.130 0.000 0.745 82 E HN 0.298 nan 8.360 nan 0.000 0.458 83 F N 2.450 122.449 119.950 0.081 0.000 2.146 83 F HA -0.130 4.387 4.527 -0.016 0.000 0.298 83 F C 1.794 177.655 175.800 0.101 0.000 1.096 83 F CA 1.116 59.158 58.000 0.069 0.000 1.275 83 F CB -0.252 38.778 39.000 0.050 0.000 1.008 83 F HN -0.023 nan 8.300 nan 0.000 0.480 84 N N 0.332 119.142 118.700 0.182 0.000 2.223 84 N HA -0.160 4.570 4.740 -0.017 0.000 0.185 84 N C 1.856 177.478 175.510 0.186 0.000 1.016 84 N CA 1.146 54.290 53.050 0.158 0.000 0.863 84 N CB -0.657 37.981 38.487 0.250 0.000 0.983 84 N HN 0.311 nan 8.380 nan 0.000 0.429 85 L N 1.330 122.634 121.223 0.136 0.000 2.056 85 L HA -0.035 4.294 4.340 -0.017 0.000 0.207 85 L C 1.775 178.545 176.870 -0.167 0.000 1.078 85 L CA 1.664 56.358 54.840 -0.243 0.000 0.749 85 L CB -0.292 41.460 42.059 -0.511 0.000 0.901 85 L HN -0.016 nan 8.230 nan 0.000 0.433 86 K N -0.511 119.817 120.400 -0.120 0.000 2.097 86 K HA -0.137 4.172 4.320 -0.017 0.000 0.206 86 K C 2.069 178.575 176.600 -0.156 0.000 1.049 86 K CA 1.831 58.043 56.287 -0.126 0.000 0.933 86 K CB -0.269 32.174 32.500 -0.096 0.000 0.717 86 K HN 0.350 nan 8.250 nan 0.000 0.442 87 I N 0.774 121.203 120.570 -0.234 0.000 2.179 87 I HA -0.272 3.888 4.170 -0.017 0.000 0.242 87 I C 2.293 178.359 176.117 -0.084 0.000 1.088 87 I CA 0.680 61.881 61.300 -0.165 0.000 1.357 87 I CB -0.193 37.683 38.000 -0.206 0.000 1.051 87 I HN 0.123 nan 8.210 nan 0.000 0.409 88 L N 1.007 122.184 121.223 -0.077 0.000 2.046 88 L HA -0.196 4.133 4.340 -0.017 0.000 0.208 88 L C 2.341 179.145 176.870 -0.109 0.000 1.077 88 L CA 1.909 56.702 54.840 -0.078 0.000 0.747 88 L CB -0.611 41.437 42.059 -0.019 0.000 0.896 88 L HN 0.063 nan 8.230 nan 0.000 0.432 89 K N -0.565 119.771 120.400 -0.106 0.000 2.057 89 K HA -0.056 4.254 4.320 -0.017 0.000 0.206 89 K C 2.114 178.677 176.600 -0.062 0.000 1.050 89 K CA 1.177 57.410 56.287 -0.090 0.000 0.935 89 K CB -0.362 32.084 32.500 -0.090 0.000 0.715 89 K HN 0.484 nan 8.250 nan 0.000 0.439 90 A N 1.572 124.373 122.820 -0.032 0.000 1.883 90 A HA -0.187 4.122 4.320 -0.017 0.000 0.217 90 A C 2.117 179.689 177.584 -0.020 0.000 1.186 90 A CA 1.311 53.377 52.037 0.048 0.000 0.624 90 A CB -0.656 18.448 19.000 0.174 0.000 0.822 90 A HN 0.242 nan 8.150 nan 0.000 0.444 91 L N -0.321 120.757 121.223 -0.242 0.000 1.989 91 L HA -0.171 4.159 4.340 -0.017 0.000 0.211 91 L C 2.403 179.114 176.870 -0.266 0.000 1.071 91 L CA 2.000 56.502 54.840 -0.563 0.000 0.749 91 L CB -0.530 41.162 42.059 -0.612 0.000 0.890 91 L HN 0.256 nan 8.230 nan 0.000 0.431 92 R N -0.684 119.716 120.500 -0.167 0.000 2.189 92 R HA -0.019 4.310 4.340 -0.017 0.000 0.223 92 R C 2.217 178.475 176.300 -0.069 0.000 1.092 92 R CA 1.134 57.169 56.100 -0.108 0.000 0.989 92 R CB -0.771 29.474 30.300 -0.092 0.000 0.876 92 R HN 0.440 nan 8.270 nan 0.000 0.457 93 S N 0.197 115.867 115.700 -0.051 0.000 2.447 93 S HA -0.039 4.421 4.470 -0.017 0.000 0.233 93 S C 1.906 176.501 174.600 -0.009 0.000 1.006 93 S CA 0.794 58.982 58.200 -0.020 0.000 0.957 93 S CB 0.186 63.386 63.200 0.002 0.000 0.773 93 S HN 0.074 nan 8.310 nan 0.000 0.507 94 V N -0.945 118.959 119.914 -0.017 0.000 2.908 94 V HA 0.292 4.401 4.120 -0.017 0.000 0.240 94 V C 0.663 176.744 176.094 -0.022 0.000 1.117 94 V CA 0.431 62.731 62.300 0.001 0.000 1.133 94 V CB 0.736 32.590 31.823 0.051 0.000 0.857 94 V HN 0.338 nan 8.190 nan 0.000 0.478 95 S N 0.157 115.823 115.700 -0.057 0.000 2.537 95 S HA 0.315 4.775 4.470 -0.017 0.000 0.270 95 S C -0.531 174.034 174.600 -0.060 0.000 1.142 95 S CA -0.167 58.002 58.200 -0.052 0.000 0.870 95 S CB 1.896 65.061 63.200 -0.058 0.000 1.112 95 S HN 0.523 nan 8.310 nan 0.000 0.466 96 D N 2.430 122.809 120.400 -0.035 0.000 2.319 96 D HA 0.033 4.663 4.640 -0.017 0.000 0.230 96 D C 0.860 177.153 176.300 -0.012 0.000 1.094 96 D CA -0.150 53.833 54.000 -0.028 0.000 0.856 96 D CB -0.316 40.477 40.800 -0.012 0.000 0.915 96 D HN 0.268 nan 8.370 nan 0.000 0.517 97 V N 1.432 121.338 119.914 -0.015 0.000 2.752 97 V HA -0.103 4.007 4.120 -0.017 0.000 0.306 97 V C -0.201 175.928 176.094 0.059 0.000 1.099 97 V CA -0.269 62.045 62.300 0.024 0.000 1.240 97 V CB -0.296 31.530 31.823 0.005 0.000 0.887 97 V HN 0.272 nan 8.190 nan 0.000 0.499 98 Y N 5.794 126.082 120.300 -0.020 0.000 2.810 98 Y HA 0.360 4.901 4.550 -0.014 0.000 0.332 98 Y C 0.471 176.375 175.900 0.005 0.000 1.243 98 Y CA 0.868 58.966 58.100 -0.004 0.000 1.537 98 Y CB 0.253 38.717 38.460 0.006 0.000 1.265 98 Y HN 0.925 nan 8.280 nan 0.000 0.572 99 A N 7.679 130.352 122.820 -0.244 0.000 2.371 99 A HA 0.721 5.031 4.320 -0.017 0.000 0.311 99 A C -1.304 176.179 177.584 -0.168 0.000 1.068 99 A CA -0.773 51.197 52.037 -0.111 0.000 0.744 99 A CB 0.814 19.756 19.000 -0.098 0.000 1.239 99 A HN 0.727 nan 8.150 nan 0.000 0.435 100 I N 2.444 123.006 120.570 -0.014 0.000 2.406 100 I HA 0.493 4.653 4.170 -0.017 0.000 0.290 100 I C -0.904 175.207 176.117 -0.009 0.000 0.999 100 I CA -0.910 60.386 61.300 -0.006 0.000 1.124 100 I CB 2.009 40.057 38.000 0.080 0.000 1.289 100 I HN 0.318 nan 8.210 nan 0.000 0.441 101 V N 5.926 125.815 119.914 -0.041 0.000 2.588 101 V HA 0.424 4.534 4.120 -0.017 0.000 0.304 101 V C 0.097 176.106 176.094 -0.143 0.000 1.042 101 V CA -0.841 61.421 62.300 -0.063 0.000 0.877 101 V CB 1.941 33.751 31.823 -0.021 0.000 0.996 101 V HN 0.714 nan 8.190 nan 0.000 0.425 102 R N 3.055 123.476 120.500 -0.132 0.000 2.347 102 R HA 0.571 4.900 4.340 -0.017 0.000 0.304 102 R C -1.388 174.735 176.300 -0.295 0.000 1.072 102 R CA -0.043 55.962 56.100 -0.158 0.000 0.980 102 R CB 0.939 31.189 30.300 -0.083 0.000 0.986 102 R HN 0.563 nan 8.270 nan 0.000 0.448 103 V N 3.655 123.380 119.914 -0.314 0.000 2.638 103 V HA 0.122 4.232 4.120 -0.017 0.000 0.306 103 V C 0.694 176.675 176.094 -0.190 0.000 1.052 103 V CA -0.440 61.618 62.300 -0.404 0.000 0.885 103 V CB 1.703 33.174 31.823 -0.586 0.000 0.999 103 V HN 0.978 nan 8.190 nan 0.000 0.424 104 S N 3.042 118.669 115.700 -0.122 0.000 2.439 104 S HA 0.067 4.527 4.470 -0.017 0.000 0.224 104 S C 0.849 175.427 174.600 -0.036 0.000 1.029 104 S CA 0.563 58.729 58.200 -0.056 0.000 0.946 104 S CB 0.194 63.380 63.200 -0.023 0.000 0.797 104 S HN 0.694 nan 8.310 nan 0.000 0.504 105 S N 2.971 118.655 115.700 -0.026 0.000 2.422 105 S HA 0.421 4.881 4.470 -0.017 0.000 0.308 105 S C -2.112 172.488 174.600 -0.001 0.000 1.097 105 S CA -1.130 57.071 58.200 0.001 0.000 1.099 105 S CB 1.609 64.827 63.200 0.030 0.000 0.976 105 S HN 0.259 nan 8.310 nan 0.000 0.471 106 P HA -0.196 nan 4.420 nan 0.000 0.217 106 P C 1.389 178.700 177.300 0.018 0.000 1.148 106 P CA 1.061 64.160 63.100 -0.002 0.000 0.828 106 P CB 0.046 31.744 31.700 -0.005 0.000 0.783 107 K N 0.379 120.794 120.400 0.026 0.000 2.281 107 K HA -0.128 4.182 4.320 -0.017 0.000 0.203 107 K C 1.434 178.071 176.600 0.062 0.000 1.046 107 K CA 1.379 57.688 56.287 0.036 0.000 0.938 107 K CB -0.434 32.085 32.500 0.030 0.000 0.737 107 K HN 0.113 nan 8.250 nan 0.000 0.458 108 K N 0.899 121.353 120.400 0.091 0.000 2.404 108 K HA 0.037 4.347 4.320 -0.017 0.000 0.194 108 K C 1.707 178.457 176.600 0.249 0.000 1.023 108 K CA 0.089 56.486 56.287 0.184 0.000 1.094 108 K CB 0.252 32.916 32.500 0.272 0.000 0.841 108 K HN 0.170 nan 8.250 nan 0.000 0.523 109 K N 1.913 122.388 120.400 0.125 0.000 2.032 109 K HA -0.251 4.058 4.320 -0.017 0.000 0.209 109 K C 1.967 178.654 176.600 0.145 0.000 1.048 109 K CA 1.802 58.151 56.287 0.104 0.000 0.927 109 K CB 0.122 32.641 32.500 0.031 0.000 0.712 109 K HN -0.056 nan 8.250 nan 0.000 0.441 110 E N 1.235 121.493 120.200 0.097 0.000 2.051 110 E HA -0.232 4.108 4.350 -0.017 0.000 0.192 110 E C 1.726 178.364 176.600 0.063 0.000 0.991 110 E CA 2.131 58.571 56.400 0.065 0.000 0.799 110 E CB -0.129 29.593 29.700 0.038 0.000 0.748 110 E HN 0.557 nan 8.360 nan 0.000 0.449 111 E N -0.952 119.287 120.200 0.065 0.000 2.153 111 E HA -0.206 4.134 4.350 -0.017 0.000 0.194 111 E C 1.944 178.497 176.600 -0.079 0.000 0.988 111 E CA 1.086 57.473 56.400 -0.022 0.000 0.811 111 E CB -0.615 29.044 29.700 -0.068 0.000 0.746 111 E HN 0.341 nan 8.360 nan 0.000 0.466 112 F N 1.913 121.849 119.950 -0.024 0.000 2.146 112 F HA -0.036 4.480 4.527 -0.018 0.000 0.298 112 F C 2.372 178.146 175.800 -0.044 0.000 1.096 112 F CA 1.505 59.485 58.000 -0.034 0.000 1.275 112 F CB -0.026 38.955 39.000 -0.032 0.000 1.008 112 F HN -0.007 nan 8.300 nan 0.000 0.480 113 E N 0.152 120.432 120.200 0.133 0.000 2.051 113 E HA -0.231 4.108 4.350 -0.017 0.000 0.192 113 E C 2.009 178.612 176.600 0.006 0.000 0.991 113 E CA 1.532 57.961 56.400 0.049 0.000 0.799 113 E CB -0.305 29.417 29.700 0.037 0.000 0.748 113 E HN 0.521 nan 8.360 nan 0.000 0.449 114 E N 0.447 120.645 120.200 -0.005 0.000 2.153 114 E HA -0.147 4.193 4.350 -0.017 0.000 0.194 114 E C 1.752 178.322 176.600 -0.051 0.000 0.988 114 E CA 0.891 57.274 56.400 -0.029 0.000 0.811 114 E CB -0.049 29.631 29.700 -0.032 0.000 0.746 114 E HN 0.191 nan 8.360 nan 0.000 0.466 115 A N -0.001 122.773 122.820 -0.077 0.000 2.238 115 A HA 0.270 4.579 4.320 -0.017 0.000 0.208 115 A C 1.547 179.085 177.584 -0.076 0.000 1.177 115 A CA 0.791 52.767 52.037 -0.102 0.000 0.804 115 A CB -0.112 18.777 19.000 -0.186 0.000 0.823 115 A HN 0.330 nan 8.150 nan 0.000 0.482 116 G N -2.203 106.565 108.800 -0.053 0.000 2.148 116 G HA2 0.164 4.114 3.960 -0.017 0.000 0.203 116 G HA3 0.164 4.114 3.960 -0.017 0.000 0.203 116 G C 0.304 175.163 174.900 -0.069 0.000 0.993 116 G CA -0.001 45.064 45.100 -0.059 0.000 0.661 116 G HN 1.508 nan 8.290 nan 0.000 0.518 117 A N 0.408 123.209 122.820 -0.031 0.000 2.491 117 A HA 0.542 4.852 4.320 -0.017 0.000 0.261 117 A C 1.393 178.901 177.584 -0.126 0.000 1.101 117 A CA 0.719 52.726 52.037 -0.050 0.000 0.772 117 A CB 0.082 19.113 19.000 0.053 0.000 1.043 117 A HN 0.413 nan 8.150 nan 0.000 0.501 118 N N 1.412 119.943 118.700 -0.281 0.000 2.142 118 N HA -0.037 4.693 4.740 -0.017 0.000 0.186 118 N C -0.025 175.347 175.510 -0.229 0.000 1.023 118 N CA 1.102 53.920 53.050 -0.386 0.000 0.852 118 N CB -0.083 37.779 38.487 -1.041 0.000 0.998 118 N HN 0.629 nan 8.380 nan 0.000 0.424 119 L N 0.766 121.871 121.223 -0.197 0.000 2.422 119 L HA 0.436 4.766 4.340 -0.017 0.000 0.264 119 L C -0.974 175.864 176.870 -0.053 0.000 0.984 119 L CA -0.685 54.117 54.840 -0.064 0.000 0.819 119 L CB 3.084 45.151 42.059 0.013 0.000 1.330 119 L HN -0.284 nan 8.230 nan 0.000 0.410 120 V N 3.029 122.919 119.914 -0.039 0.000 2.398 120 V HA 0.347 4.456 4.120 -0.017 0.000 0.286 120 V C -0.144 175.913 176.094 -0.061 0.000 1.026 120 V CA -0.615 61.644 62.300 -0.069 0.000 0.868 120 V CB 2.154 33.934 31.823 -0.071 0.000 0.982 120 V HN 0.405 nan 8.190 nan 0.000 0.443 121 V N 7.000 126.866 119.914 -0.079 0.000 2.304 121 V HA 0.335 4.445 4.120 -0.017 0.000 0.269 121 V C 0.124 176.167 176.094 -0.085 0.000 1.036 121 V CA -0.300 61.964 62.300 -0.060 0.000 0.840 121 V CB 1.083 32.879 31.823 -0.044 0.000 1.036 121 V HN 0.608 nan 8.190 nan 0.000 0.466 122 L N 4.979 126.161 121.223 -0.068 0.000 2.331 122 L HA 0.217 4.547 4.340 -0.017 0.000 0.278 122 L C 1.463 178.306 176.870 -0.046 0.000 1.106 122 L CA -0.086 54.712 54.840 -0.070 0.000 0.824 122 L CB 1.545 43.575 42.059 -0.049 0.000 1.142 122 L HN 0.432 nan 8.230 nan 0.000 0.443 123 V N 3.409 123.295 119.914 -0.047 0.000 2.332 123 V HA -0.330 3.779 4.120 -0.017 0.000 0.248 123 V C 2.315 178.406 176.094 -0.006 0.000 1.055 123 V CA 2.258 64.544 62.300 -0.024 0.000 1.038 123 V CB -0.692 31.117 31.823 -0.023 0.000 0.651 123 V HN 1.030 nan 8.190 nan 0.000 0.450 124 A N -0.240 122.572 122.820 -0.012 0.000 1.902 124 A HA -0.247 4.062 4.320 -0.017 0.000 0.217 124 A C 1.990 179.575 177.584 0.000 0.000 1.181 124 A CA 2.018 54.051 52.037 -0.007 0.000 0.623 124 A CB -0.614 18.375 19.000 -0.018 0.000 0.818 124 A HN 0.538 nan 8.150 nan 0.000 0.443 125 D N 0.103 120.500 120.400 -0.004 0.000 2.117 125 D HA -0.053 4.577 4.640 -0.017 0.000 0.197 125 D C 2.257 178.568 176.300 0.018 0.000 0.987 125 D CA 1.573 55.575 54.000 0.003 0.000 0.829 125 D CB -0.469 40.328 40.800 -0.004 0.000 0.961 125 D HN 0.410 nan 8.370 nan 0.000 0.460 126 A N 0.479 123.308 122.820 0.015 0.000 1.902 126 A HA -0.145 4.164 4.320 -0.017 0.000 0.217 126 A C 2.524 180.141 177.584 0.054 0.000 1.181 126 A CA 1.307 53.358 52.037 0.023 0.000 0.623 126 A CB -0.749 18.255 19.000 0.007 0.000 0.818 126 A HN 0.154 nan 8.150 nan 0.000 0.443 127 V N 0.271 120.229 119.914 0.074 0.000 2.307 127 V HA -0.255 3.855 4.120 -0.017 0.000 0.245 127 V C 2.548 178.787 176.094 0.241 0.000 1.045 127 V CA 2.328 64.723 62.300 0.159 0.000 1.024 127 V CB -0.631 31.282 31.823 0.150 0.000 0.651 127 V HN 0.714 nan 8.190 nan 0.000 0.449 128 K N -0.505 119.968 120.400 0.121 0.000 2.044 128 K HA -0.273 4.036 4.320 -0.017 0.000 0.210 128 K C 2.300 178.982 176.600 0.136 0.000 1.049 128 K CA 1.778 58.122 56.287 0.094 0.000 0.927 128 K CB -0.167 32.345 32.500 0.019 0.000 0.713 128 K HN 0.310 nan 8.250 nan 0.000 0.443 129 Q N 0.012 119.866 119.800 0.090 0.000 2.124 129 Q HA -0.083 4.247 4.340 -0.017 0.000 0.202 129 Q C 2.024 178.069 176.000 0.076 0.000 0.977 129 Q CA 1.522 57.366 55.803 0.069 0.000 0.850 129 Q CB -0.284 28.477 28.738 0.038 0.000 0.901 129 Q HN 0.465 nan 8.270 nan 0.000 0.429 130 A N 0.058 122.928 122.820 0.084 0.000 1.877 130 A HA -0.103 4.207 4.320 -0.017 0.000 0.216 130 A C 1.058 178.648 177.584 0.009 0.000 1.186 130 A CA 0.507 52.559 52.037 0.026 0.000 0.620 130 A CB -0.678 18.316 19.000 -0.010 0.000 0.822 130 A HN 0.230 nan 8.150 nan 0.000 0.443 134 K N 1.108 121.498 120.400 -0.015 0.000 2.057 134 K HA 0.076 4.386 4.320 -0.017 0.000 0.207 134 K C 2.124 178.723 176.600 -0.001 0.000 1.049 134 K CA 0.995 57.264 56.287 -0.031 0.000 0.931 134 K CB 0.184 32.630 32.500 -0.089 0.000 0.714 134 K HN 0.169 nan 8.250 nan 0.000 0.440 135 I N 1.702 122.290 120.570 0.029 0.000 2.226 135 I HA -0.310 3.849 4.170 -0.017 0.000 0.245 135 I C 2.888 179.020 176.117 0.025 0.000 1.100 135 I CA 1.757 63.081 61.300 0.040 0.000 1.374 135 I CB -0.527 37.513 38.000 0.067 0.000 1.057 135 I HN 0.215 nan 8.210 nan 0.000 0.413 136 K N 1.401 121.814 120.400 0.022 0.000 2.057 136 K HA -0.081 4.229 4.320 -0.017 0.000 0.207 136 K C 1.669 178.274 176.600 0.009 0.000 1.049 136 K CA 1.747 58.043 56.287 0.015 0.000 0.931 136 K CB -1.403 31.105 32.500 0.014 0.000 0.714 136 K HN 0.439 nan 8.250 nan 0.000 0.440 137 K N 0.000 120.402 120.400 0.004 0.000 2.780 137 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 137 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543