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 1r5t_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVGGIEDRQL EALKRAALKA CELSYSPYSH FRVGCSILTN NDVIFTGANV DATA SEQUENCE ENASYSNCIC AERSAMIQVL MAGHRSGWKC MVICGDSEDQ CVSPCGVCRQ DATA SEQUENCE FINEFVVKDF PIVMLNSTGS RSKVMTMGEL LPMAFGPSHL N 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.014 0.000 0.988 2 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 2 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 3 V N -0.259 119.643 119.914 -0.020 0.000 3.814 3 V HA -0.223 3.899 4.120 0.003 0.000 0.480 3 V C 0.802 176.885 176.094 -0.017 0.000 0.682 3 V CA 0.849 63.132 62.300 -0.028 0.000 1.959 3 V CB -1.299 30.499 31.823 -0.041 0.000 2.372 3 V HN 0.531 nan 8.190 nan 0.000 0.501 4 G N 2.812 111.605 108.800 -0.012 0.000 2.467 4 G HA2 0.617 4.579 3.960 0.003 0.000 0.257 4 G HA3 0.617 4.579 3.960 0.003 0.000 0.257 4 G C 1.141 176.043 174.900 0.003 0.000 1.227 4 G CA 0.224 45.323 45.100 -0.002 0.000 0.835 4 G HN 2.647 nan 8.290 nan 0.000 0.556 5 G N 0.020 108.826 108.800 0.010 0.000 2.141 5 G HA2 -0.230 3.732 3.960 0.003 0.000 0.242 5 G HA3 -0.230 3.732 3.960 0.003 0.000 0.242 5 G C 0.131 175.042 174.900 0.019 0.000 0.982 5 G CA 0.390 45.502 45.100 0.019 0.000 0.662 5 G HN 0.894 nan 8.290 nan 0.000 0.527 6 I N 0.935 121.510 120.570 0.009 0.000 2.500 6 I HA 0.297 4.469 4.170 0.003 0.000 0.286 6 I C 0.188 176.307 176.117 0.004 0.000 1.063 6 I CA -0.973 60.331 61.300 0.007 0.000 1.062 6 I CB 1.652 39.650 38.000 -0.003 0.000 1.223 6 I HN 0.090 nan 8.210 nan 0.000 0.435 7 E N 4.524 124.728 120.200 0.007 0.000 2.436 7 E HA -0.045 4.307 4.350 0.003 0.000 0.262 7 E C 0.105 176.705 176.600 0.000 0.000 1.063 7 E CA -0.196 56.206 56.400 0.004 0.000 0.944 7 E CB 1.050 30.754 29.700 0.006 0.000 0.950 7 E HN 0.497 nan 8.360 nan 0.000 0.444 8 D N 2.060 122.459 120.400 -0.001 0.000 2.144 8 D HA -0.176 4.465 4.640 0.003 0.000 0.199 8 D C 2.007 178.305 176.300 -0.004 0.000 0.984 8 D CA 1.311 55.309 54.000 -0.003 0.000 0.834 8 D CB 0.008 40.807 40.800 -0.003 0.000 0.955 8 D HN 0.482 nan 8.370 nan 0.000 0.465 9 R N 0.978 121.476 120.500 -0.003 0.000 2.081 9 R HA -0.102 4.240 4.340 0.003 0.000 0.235 9 R C 2.118 178.415 176.300 -0.006 0.000 1.131 9 R CA 0.984 57.081 56.100 -0.005 0.000 0.960 9 R CB -0.628 29.669 30.300 -0.004 0.000 0.856 9 R HN 0.204 nan 8.270 nan 0.000 0.436 10 Q N 0.737 120.534 119.800 -0.004 0.000 2.050 10 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 10 Q C 2.210 178.206 176.000 -0.007 0.000 0.980 10 Q CA 1.400 57.201 55.803 -0.004 0.000 0.840 10 Q CB -0.187 28.552 28.738 0.003 0.000 0.898 10 Q HN 0.232 nan 8.270 nan 0.000 0.424 11 L N 1.342 122.560 121.223 -0.008 0.000 2.083 11 L HA -0.177 4.165 4.340 0.003 0.000 0.209 11 L C 1.902 178.765 176.870 -0.012 0.000 1.083 11 L CA 1.780 56.613 54.840 -0.012 0.000 0.752 11 L CB -0.285 41.766 42.059 -0.013 0.000 0.899 11 L HN 0.164 nan 8.230 nan 0.000 0.433 12 E N -0.697 119.496 120.200 -0.011 0.000 2.077 12 E HA -0.220 4.132 4.350 0.003 0.000 0.193 12 E C 2.165 178.756 176.600 -0.014 0.000 0.989 12 E CA 1.120 57.513 56.400 -0.012 0.000 0.800 12 E CB -0.275 29.419 29.700 -0.010 0.000 0.746 12 E HN 0.639 nan 8.360 nan 0.000 0.452 13 A N 1.331 124.143 122.820 -0.014 0.000 1.877 13 A HA -0.168 4.154 4.320 0.003 0.000 0.216 13 A C 2.208 179.780 177.584 -0.020 0.000 1.186 13 A CA 1.013 53.039 52.037 -0.018 0.000 0.620 13 A CB -0.700 18.288 19.000 -0.020 0.000 0.822 13 A HN 0.143 nan 8.150 nan 0.000 0.443 14 L N -0.566 120.647 121.223 -0.016 0.000 2.012 14 L HA -0.251 4.091 4.340 0.003 0.000 0.210 14 L C 2.646 179.508 176.870 -0.014 0.000 1.073 14 L CA 1.920 56.752 54.840 -0.014 0.000 0.748 14 L CB -0.409 41.644 42.059 -0.011 0.000 0.891 14 L HN 0.412 nan 8.230 nan 0.000 0.431 15 K N -0.783 119.609 120.400 -0.014 0.000 2.097 15 K HA -0.144 4.178 4.320 0.003 0.000 0.206 15 K C 2.238 178.828 176.600 -0.016 0.000 1.049 15 K CA 0.837 57.116 56.287 -0.014 0.000 0.933 15 K CB -0.120 32.372 32.500 -0.013 0.000 0.717 15 K HN 0.220 nan 8.250 nan 0.000 0.442 16 R N 0.570 121.059 120.500 -0.018 0.000 2.075 16 R HA -0.046 4.296 4.340 0.003 0.000 0.232 16 R C 2.317 178.603 176.300 -0.023 0.000 1.126 16 R CA 1.306 57.394 56.100 -0.021 0.000 0.963 16 R CB -0.534 29.753 30.300 -0.021 0.000 0.858 16 R HN 0.209 nan 8.270 nan 0.000 0.435 17 A N 1.026 123.831 122.820 -0.024 0.000 1.933 17 A HA -0.076 4.246 4.320 0.003 0.000 0.218 17 A C 2.360 179.931 177.584 -0.022 0.000 1.175 17 A CA 1.759 53.779 52.037 -0.027 0.000 0.628 17 A CB -0.468 18.514 19.000 -0.031 0.000 0.814 17 A HN 0.358 nan 8.150 nan 0.000 0.444 18 A N -0.190 122.619 122.820 -0.017 0.000 1.898 18 A HA 0.013 4.335 4.320 0.003 0.000 0.216 18 A C 2.148 179.719 177.584 -0.022 0.000 1.181 18 A CA 1.404 53.433 52.037 -0.014 0.000 0.620 18 A CB -0.579 18.416 19.000 -0.008 0.000 0.819 18 A HN 0.469 nan 8.150 nan 0.000 0.442 19 L N -0.534 120.674 121.223 -0.025 0.000 2.046 19 L HA -0.180 4.162 4.340 0.003 0.000 0.208 19 L C 2.600 179.450 176.870 -0.034 0.000 1.077 19 L CA 1.957 56.778 54.840 -0.032 0.000 0.747 19 L CB -0.430 41.611 42.059 -0.029 0.000 0.896 19 L HN 0.491 nan 8.230 nan 0.000 0.432 20 K N 0.724 121.106 120.400 -0.029 0.000 2.217 20 K HA -0.097 4.225 4.320 0.003 0.000 0.202 20 K C 2.118 178.703 176.600 -0.026 0.000 1.051 20 K CA 1.012 57.282 56.287 -0.028 0.000 0.952 20 K CB -0.027 32.457 32.500 -0.027 0.000 0.736 20 K HN 0.220 nan 8.250 nan 0.000 0.453 21 A N 0.888 123.694 122.820 -0.024 0.000 1.972 21 A HA -0.159 4.163 4.320 0.003 0.000 0.219 21 A C 2.271 179.842 177.584 -0.020 0.000 1.169 21 A CA 1.527 53.553 52.037 -0.019 0.000 0.635 21 A CB -1.040 17.951 19.000 -0.014 0.000 0.810 21 A HN 0.572 nan 8.150 nan 0.000 0.446 22 C N -0.110 119.170 119.300 -0.032 0.000 2.403 22 C HA -0.137 4.325 4.460 0.003 0.000 0.282 22 C C 2.421 177.390 174.990 -0.035 0.000 1.297 22 C CA 1.238 60.229 59.018 -0.045 0.000 1.785 22 C CB -1.400 26.296 27.740 -0.073 0.000 1.963 22 C HN 0.665 nan 8.230 nan 0.000 0.507 23 E N 0.036 120.220 120.200 -0.027 0.000 2.338 23 E HA -0.096 4.256 4.350 0.003 0.000 0.197 23 E C 1.639 178.238 176.600 -0.001 0.000 1.007 23 E CA 0.569 56.958 56.400 -0.018 0.000 0.849 23 E CB -0.053 29.636 29.700 -0.018 0.000 0.774 23 E HN 0.565 nan 8.360 nan 0.000 0.506 24 L N 0.857 122.082 121.223 0.003 0.000 2.558 24 L HA 0.085 4.427 4.340 0.003 0.000 0.225 24 L C 1.213 178.110 176.870 0.044 0.000 1.128 24 L CA 0.327 55.179 54.840 0.020 0.000 0.868 24 L CB -0.484 41.583 42.059 0.012 0.000 1.006 24 L HN -0.031 nan 8.230 nan 0.000 0.454 25 S N 0.067 115.787 115.700 0.033 0.000 2.552 25 S HA -0.050 4.422 4.470 0.003 0.000 0.289 25 S C -0.564 174.100 174.600 0.106 0.000 1.304 25 S CA -0.046 58.185 58.200 0.052 0.000 1.063 25 S CB 0.192 63.395 63.200 0.004 0.000 0.848 25 S HN 0.238 nan 8.310 nan 0.000 0.499 26 Y N 4.307 124.608 120.300 0.003 0.000 2.575 26 Y HA 0.475 5.027 4.550 0.003 0.000 0.326 26 Y C -0.090 175.820 175.900 0.017 0.000 0.979 26 Y CA -0.591 57.514 58.100 0.008 0.000 1.286 26 Y CB 0.701 39.172 38.460 0.019 0.000 1.093 26 Y HN 0.660 nan 8.280 nan 0.000 0.501 27 S N 5.818 121.319 115.700 -0.331 0.000 2.407 27 S HA 0.271 4.743 4.470 0.003 0.000 0.166 27 S C -2.549 171.818 174.600 -0.388 0.000 1.445 27 S CA -0.979 57.051 58.200 -0.284 0.000 1.260 27 S CB 0.824 63.969 63.200 -0.090 0.000 1.401 27 S HN 0.585 nan 8.310 nan 0.000 0.379 28 P HA 0.001 nan 4.420 nan 0.000 0.237 28 P C 0.184 176.945 177.300 -0.898 0.000 1.178 28 P CA 0.573 63.270 63.100 -0.671 0.000 0.766 28 P CB -0.220 30.992 31.700 -0.813 0.000 0.876 29 Y N 0.570 120.609 120.300 -0.436 0.000 2.353 29 Y HA 0.009 4.561 4.550 0.004 0.000 0.294 29 Y C 2.887 178.482 175.900 -0.509 0.000 1.135 29 Y CA 1.315 59.191 58.100 -0.374 0.000 1.176 29 Y CB -0.568 37.764 38.460 -0.212 0.000 1.124 29 Y HN 0.028 nan 8.280 nan 0.000 0.537 30 S N -2.310 113.198 115.700 -0.320 0.000 2.497 30 S HA 0.009 4.481 4.470 0.003 0.000 0.218 30 S C 0.362 174.886 174.600 -0.127 0.000 1.023 30 S CA 0.494 58.577 58.200 -0.194 0.000 0.913 30 S CB -0.224 62.931 63.200 -0.076 0.000 0.800 30 S HN 0.527 nan 8.310 nan 0.000 0.505 31 H N -0.667 118.409 119.070 0.010 0.000 3.211 31 H HA -0.169 4.390 4.556 0.004 0.000 0.240 31 H C -0.478 174.882 175.328 0.052 0.000 1.148 31 H CA 1.163 57.206 56.048 -0.007 0.000 1.160 31 H CB -2.108 27.650 29.762 -0.007 0.000 1.232 31 H HN 0.596 nan 8.280 nan 0.000 0.321 32 F N 2.675 122.629 119.950 0.007 0.000 2.371 32 F HA 0.371 4.900 4.527 0.003 0.000 0.363 32 F C 0.740 176.533 175.800 -0.012 0.000 1.122 32 F CA -0.561 57.440 58.000 0.001 0.000 1.129 32 F CB 0.428 39.419 39.000 -0.014 0.000 1.173 32 F HN -0.087 nan 8.300 nan 0.000 0.489 33 R N 4.553 124.840 120.500 -0.356 0.000 2.404 33 R HA 0.719 5.061 4.340 0.003 0.000 0.291 33 R C -1.334 174.784 176.300 -0.303 0.000 1.025 33 R CA -0.932 55.030 56.100 -0.230 0.000 0.991 33 R CB 1.790 31.988 30.300 -0.171 0.000 1.053 33 R HN 0.395 nan 8.270 nan 0.000 0.479 34 V N 1.179 121.029 119.914 -0.107 0.000 2.709 34 V HA 0.648 4.770 4.120 0.003 0.000 0.308 34 V C 0.139 176.216 176.094 -0.027 0.000 1.062 34 V CA -0.858 61.410 62.300 -0.054 0.000 0.901 34 V CB 2.193 34.051 31.823 0.059 0.000 1.003 34 V HN 0.979 nan 8.190 nan 0.000 0.425 35 G N 1.023 109.807 108.800 -0.026 0.000 2.481 35 G HA2 0.663 4.625 3.960 0.003 0.000 0.315 35 G HA3 0.663 4.625 3.960 0.003 0.000 0.315 35 G C -1.331 173.570 174.900 0.001 0.000 1.231 35 G CA -0.617 44.475 45.100 -0.014 0.000 0.968 35 G HN 0.990 nan 8.290 nan 0.000 0.482 36 C N 1.125 120.428 119.300 0.005 0.000 2.985 36 C HA 0.864 5.326 4.460 0.003 0.000 0.332 36 C C -0.226 174.771 174.990 0.011 0.000 1.164 36 C CA -0.312 58.715 59.018 0.015 0.000 1.347 36 C CB 0.687 28.441 27.740 0.024 0.000 1.764 36 C HN 1.207 nan 8.230 nan 0.000 0.489 37 S N 5.112 120.821 115.700 0.014 0.000 2.542 37 S HA 0.881 5.353 4.470 0.003 0.000 0.293 37 S C -1.139 173.473 174.600 0.019 0.000 1.089 37 S CA -0.627 57.580 58.200 0.012 0.000 0.961 37 S CB 1.329 64.529 63.200 0.001 0.000 1.062 37 S HN 0.794 nan 8.310 nan 0.000 0.483 38 I N 1.966 122.544 120.570 0.012 0.000 2.582 38 I HA 0.416 4.588 4.170 0.003 0.000 0.292 38 I C -1.445 174.682 176.117 0.017 0.000 1.066 38 I CA -0.955 60.340 61.300 -0.009 0.000 1.053 38 I CB 2.104 39.978 38.000 -0.211 0.000 1.241 38 I HN 0.569 nan 8.210 nan 0.000 0.421 39 L N 6.349 127.603 121.223 0.052 0.000 2.272 39 L HA 0.509 4.851 4.340 0.003 0.000 0.289 39 L C 0.501 177.418 176.870 0.078 0.000 1.032 39 L CA 0.178 55.053 54.840 0.058 0.000 0.810 39 L CB 1.422 43.518 42.059 0.062 0.000 1.205 39 L HN 0.775 nan 8.230 nan 0.000 0.422 40 T N 0.790 115.358 114.554 0.023 0.000 2.788 40 T HA 0.180 4.532 4.350 0.003 0.000 0.280 40 T C 1.100 175.872 174.700 0.119 0.000 0.984 40 T CA 0.091 62.201 62.100 0.018 0.000 0.972 40 T CB 0.421 69.132 68.868 -0.261 0.000 1.039 40 T HN 0.700 nan 8.240 nan 0.000 0.530 41 N N -0.112 118.696 118.700 0.180 0.000 2.550 41 N HA -0.114 4.628 4.740 0.003 0.000 0.186 41 N C 0.945 176.531 175.510 0.128 0.000 1.110 41 N CA 0.787 53.934 53.050 0.162 0.000 0.912 41 N CB -0.755 37.835 38.487 0.171 0.000 0.968 41 N HN 0.810 nan 8.380 nan 0.000 0.448 42 N N 0.214 118.989 118.700 0.126 0.000 2.235 42 N HA 0.004 4.746 4.740 0.003 0.000 0.209 42 N C -0.799 174.757 175.510 0.076 0.000 1.122 42 N CA -0.080 53.041 53.050 0.118 0.000 0.845 42 N CB 0.067 38.668 38.487 0.189 0.000 1.004 42 N HN -0.015 nan 8.380 nan 0.000 0.499 43 D N 0.239 120.675 120.400 0.061 0.000 2.945 43 D HA -0.138 4.504 4.640 0.003 0.000 0.225 43 D C -0.722 175.586 176.300 0.013 0.000 1.158 43 D CA 0.473 54.496 54.000 0.038 0.000 0.805 43 D CB -1.241 39.579 40.800 0.034 0.000 1.098 43 D HN 0.059 nan 8.370 nan 0.000 0.426 44 V N 1.014 120.931 119.914 0.005 0.000 2.539 44 V HA 0.412 4.534 4.120 0.003 0.000 0.292 44 V C 0.999 177.062 176.094 -0.051 0.000 1.045 44 V CA -0.606 61.667 62.300 -0.045 0.000 0.945 44 V CB 2.105 33.912 31.823 -0.026 0.000 0.993 44 V HN 0.019 nan 8.190 nan 0.000 0.464 45 I N 4.291 124.771 120.570 -0.150 0.000 2.359 45 I HA 0.454 4.626 4.170 0.003 0.000 0.294 45 I C -0.873 175.079 176.117 -0.276 0.000 0.987 45 I CA -0.074 61.157 61.300 -0.114 0.000 1.225 45 I CB 1.142 39.087 38.000 -0.093 0.000 1.366 45 I HN 0.407 nan 8.210 nan 0.000 0.466 46 F N 3.145 123.018 119.950 -0.129 0.000 2.508 46 F HA 0.556 5.085 4.527 0.004 0.000 0.325 46 F C 0.528 176.265 175.800 -0.104 0.000 1.090 46 F CA -0.502 57.424 58.000 -0.123 0.000 0.945 46 F CB 2.333 41.226 39.000 -0.178 0.000 1.156 46 F HN 0.387 nan 8.300 nan 0.000 0.463 47 T N -0.693 113.907 114.554 0.078 0.000 2.916 47 T HA 0.952 5.304 4.350 0.003 0.000 0.292 47 T C -0.467 174.252 174.700 0.032 0.000 1.055 47 T CA -0.902 61.216 62.100 0.030 0.000 1.009 47 T CB 1.954 70.819 68.868 -0.006 0.000 1.118 47 T HN 0.936 nan 8.240 nan 0.000 0.497 48 G N -0.650 108.157 108.800 0.013 0.000 2.692 48 G HA2 0.817 4.779 3.960 0.003 0.000 0.291 48 G HA3 0.817 4.779 3.960 0.003 0.000 0.291 48 G C -1.548 173.355 174.900 0.005 0.000 1.423 48 G CA -0.531 44.573 45.100 0.007 0.000 0.843 48 G HN 1.187 nan 8.290 nan 0.000 0.486 49 A N 0.428 123.253 122.820 0.008 0.000 2.566 49 A HA 0.792 5.114 4.320 0.003 0.000 0.292 49 A C -0.331 177.266 177.584 0.023 0.000 1.112 49 A CA -0.852 51.193 52.037 0.013 0.000 0.707 49 A CB 1.463 20.472 19.000 0.015 0.000 1.302 49 A HN 1.176 nan 8.150 nan 0.000 0.409 50 N N 0.252 118.970 118.700 0.031 0.000 2.508 50 N HA 0.347 5.089 4.740 0.003 0.000 0.264 50 N C -0.919 174.637 175.510 0.076 0.000 1.216 50 N CA -0.046 53.030 53.050 0.043 0.000 0.943 50 N CB 1.227 39.745 38.487 0.052 0.000 1.113 50 N HN 0.332 nan 8.380 nan 0.000 0.447 51 V N 0.986 120.953 119.914 0.088 0.000 2.447 51 V HA 0.238 4.360 4.120 0.003 0.000 0.292 51 V C 0.143 176.344 176.094 0.179 0.000 1.021 51 V CA -0.760 61.647 62.300 0.178 0.000 0.850 51 V CB 0.937 32.831 31.823 0.118 0.000 1.005 51 V HN 0.675 nan 8.190 nan 0.000 0.426 52 E N 3.422 123.768 120.200 0.244 0.000 2.359 52 E HA 0.484 4.836 4.350 0.003 0.000 0.255 52 E C -0.496 176.279 176.600 0.293 0.000 1.191 52 E CA -0.683 55.813 56.400 0.160 0.000 0.952 52 E CB 1.275 31.036 29.700 0.101 0.000 1.152 52 E HN 0.606 nan 8.360 nan 0.000 0.496 53 N N -1.238 117.518 118.700 0.093 0.000 2.484 53 N HA 0.158 4.899 4.740 0.003 0.000 0.269 53 N C -0.199 175.104 175.510 -0.346 0.000 1.237 53 N CA 0.086 53.177 53.050 0.067 0.000 0.838 53 N CB 1.797 40.320 38.487 0.059 0.000 1.593 53 N HN 0.430 nan 8.380 nan 0.000 0.485 54 A N 1.427 124.072 122.820 -0.292 0.000 1.917 54 A HA -0.092 4.230 4.320 0.003 0.000 0.219 54 A C 1.060 178.538 177.584 -0.175 0.000 1.182 54 A CA 1.656 53.453 52.037 -0.401 0.000 0.633 54 A CB -0.488 18.480 19.000 -0.053 0.000 0.819 54 A HN 0.502 nan 8.150 nan 0.000 0.448 55 S N -1.084 114.582 115.700 -0.057 0.000 2.400 55 S HA 0.366 4.838 4.470 0.003 0.000 0.295 55 S C 0.645 175.313 174.600 0.114 0.000 1.113 55 S CA -0.604 57.594 58.200 -0.004 0.000 1.064 55 S CB -0.377 62.819 63.200 -0.007 0.000 0.990 55 S HN 0.435 nan 8.310 nan 0.000 0.502 56 Y N 2.883 123.091 120.300 -0.153 0.000 2.298 56 Y HA -0.182 4.370 4.550 0.003 0.000 0.287 56 Y C 2.633 178.491 175.900 -0.071 0.000 1.164 56 Y CA 0.681 58.709 58.100 -0.121 0.000 1.229 56 Y CB 0.003 38.400 38.460 -0.105 0.000 0.977 56 Y HN 0.630 nan 8.280 nan 0.000 0.538 57 S N -0.100 115.661 115.700 0.101 0.000 2.447 57 S HA -0.164 4.308 4.470 0.003 0.000 0.233 57 S C 1.267 175.883 174.600 0.027 0.000 1.006 57 S CA 1.122 59.350 58.200 0.047 0.000 0.957 57 S CB -0.321 62.895 63.200 0.028 0.000 0.773 57 S HN 0.500 nan 8.310 nan 0.000 0.507 58 N N 0.287 119.003 118.700 0.027 0.000 2.467 58 N HA 0.109 4.851 4.740 0.003 0.000 0.184 58 N C -0.237 175.279 175.510 0.010 0.000 1.106 58 N CA 0.042 53.102 53.050 0.017 0.000 0.892 58 N CB -0.215 38.285 38.487 0.022 0.000 0.969 58 N HN 0.279 nan 8.380 nan 0.000 0.454 59 C N 1.504 120.800 119.300 -0.006 0.000 2.611 59 C HA 0.069 4.531 4.460 0.003 0.000 0.416 59 C C 0.298 175.280 174.990 -0.015 0.000 1.366 59 C CA -0.502 58.508 59.018 -0.015 0.000 1.761 59 C CB -0.924 26.778 27.740 -0.064 0.000 2.619 59 C HN 0.267 nan 8.230 nan 0.000 0.606 60 I N 3.369 123.935 120.570 -0.006 0.000 2.355 60 I HA 0.222 4.394 4.170 0.003 0.000 0.288 60 I C 0.549 176.650 176.117 -0.027 0.000 0.999 60 I CA -0.329 60.951 61.300 -0.035 0.000 1.163 60 I CB 0.651 38.627 38.000 -0.041 0.000 1.316 60 I HN 0.725 nan 8.210 nan 0.000 0.454 61 C N 4.205 123.480 119.300 -0.042 0.000 2.705 61 C HA 0.260 4.722 4.460 0.003 0.000 0.382 61 C C 2.185 177.164 174.990 -0.019 0.000 1.322 61 C CA -0.105 58.903 59.018 -0.016 0.000 2.290 61 C CB 0.744 28.478 27.740 -0.009 0.000 2.650 61 C HN 0.960 nan 8.230 nan 0.000 0.695 62 A N 0.984 123.809 122.820 0.009 0.000 1.940 62 A HA -0.161 4.161 4.320 0.003 0.000 0.219 62 A C 1.911 179.493 177.584 -0.003 0.000 1.176 62 A CA 1.978 54.019 52.037 0.007 0.000 0.631 62 A CB -0.496 18.515 19.000 0.020 0.000 0.814 62 A HN 0.944 nan 8.150 nan 0.000 0.446 63 E N -0.254 119.952 120.200 0.009 0.000 2.051 63 E HA -0.146 4.206 4.350 0.003 0.000 0.192 63 E C 2.235 178.821 176.600 -0.023 0.000 0.991 63 E CA 1.382 57.798 56.400 0.026 0.000 0.799 63 E CB -0.221 29.526 29.700 0.078 0.000 0.748 63 E HN 0.573 nan 8.360 nan 0.000 0.449 64 R N 0.248 120.681 120.500 -0.112 0.000 2.092 64 R HA -0.009 4.333 4.340 0.003 0.000 0.231 64 R C 2.437 178.622 176.300 -0.193 0.000 1.119 64 R CA 1.268 57.189 56.100 -0.299 0.000 0.970 64 R CB -0.167 29.828 30.300 -0.507 0.000 0.864 64 R HN 0.052 nan 8.270 nan 0.000 0.440 65 S N 0.811 116.444 115.700 -0.111 0.000 2.356 65 S HA -0.154 4.318 4.470 0.003 0.000 0.223 65 S C 2.101 176.669 174.600 -0.054 0.000 1.032 65 S CA 1.284 59.445 58.200 -0.066 0.000 1.005 65 S CB -0.213 62.969 63.200 -0.031 0.000 0.867 65 S HN 0.479 nan 8.310 nan 0.000 0.449 66 A N 1.613 124.403 122.820 -0.051 0.000 1.883 66 A HA -0.109 4.213 4.320 0.003 0.000 0.217 66 A C 2.176 179.662 177.584 -0.163 0.000 1.186 66 A CA 1.672 53.670 52.037 -0.065 0.000 0.624 66 A CB -0.672 18.297 19.000 -0.050 0.000 0.822 66 A HN 0.477 nan 8.150 nan 0.000 0.444 67 M N -0.688 118.822 119.600 -0.150 0.000 2.159 67 M HA -0.113 4.369 4.480 0.003 0.000 0.263 67 M C 1.961 178.182 176.300 -0.131 0.000 1.063 67 M CA 1.100 56.283 55.300 -0.194 0.000 1.110 67 M CB -0.422 32.268 32.600 0.150 0.000 1.374 67 M HN 0.312 nan 8.290 nan 0.000 0.411 68 I N 0.572 121.114 120.570 -0.046 0.000 2.163 68 I HA -0.297 3.875 4.170 0.003 0.000 0.243 68 I C 2.528 178.598 176.117 -0.077 0.000 1.085 68 I CA 1.701 62.989 61.300 -0.020 0.000 1.347 68 I CB -1.391 36.602 38.000 -0.011 0.000 1.044 68 I HN 0.434 nan 8.210 nan 0.000 0.408 69 Q N 0.146 119.892 119.800 -0.091 0.000 2.061 69 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 69 Q C 2.470 178.282 176.000 -0.314 0.000 0.984 69 Q CA 1.566 57.332 55.803 -0.062 0.000 0.846 69 Q CB -0.451 28.340 28.738 0.088 0.000 0.902 69 Q HN 0.375 nan 8.270 nan 0.000 0.421 70 V N 1.452 120.984 119.914 -0.636 0.000 2.295 70 V HA -0.262 3.860 4.120 0.003 0.000 0.246 70 V C 2.416 178.263 176.094 -0.412 0.000 1.049 70 V CA 1.563 63.259 62.300 -1.006 0.000 1.024 70 V CB -0.603 30.563 31.823 -1.095 0.000 0.648 70 V HN 0.283 nan 8.190 nan 0.000 0.447 71 L N -1.111 119.968 121.223 -0.239 0.000 2.046 71 L HA -0.177 4.165 4.340 0.003 0.000 0.208 71 L C 2.533 179.356 176.870 -0.079 0.000 1.077 71 L CA 1.223 55.995 54.840 -0.114 0.000 0.747 71 L CB -0.509 41.464 42.059 -0.144 0.000 0.896 71 L HN 0.290 nan 8.230 nan 0.000 0.432 72 M N -0.629 118.928 119.600 -0.071 0.000 2.460 72 M HA -0.053 4.429 4.480 0.003 0.000 0.263 72 M C 2.117 178.409 176.300 -0.014 0.000 1.071 72 M CA 1.106 56.391 55.300 -0.025 0.000 1.096 72 M CB -1.131 31.468 32.600 -0.001 0.000 1.408 72 M HN 0.243 nan 8.290 nan 0.000 0.463 73 A N -0.823 121.980 122.820 -0.028 0.000 2.251 73 A HA 0.457 4.779 4.320 0.003 0.000 0.209 73 A C 1.732 179.253 177.584 -0.104 0.000 1.187 73 A CA 0.885 52.942 52.037 0.035 0.000 0.823 73 A CB -0.545 18.593 19.000 0.230 0.000 0.846 73 A HN 0.595 nan 8.150 nan 0.000 0.486 74 G N -1.124 107.601 108.800 -0.126 0.000 2.213 74 G HA2 -0.212 3.750 3.960 0.003 0.000 0.236 74 G HA3 -0.212 3.750 3.960 0.003 0.000 0.236 74 G C 0.131 174.907 174.900 -0.207 0.000 0.991 74 G CA 0.151 45.143 45.100 -0.179 0.000 0.629 74 G HN 0.667 nan 8.290 nan 0.000 0.517 75 H N 1.468 120.537 119.070 -0.001 0.000 3.118 75 H HA 0.293 4.851 4.556 0.003 0.000 0.266 75 H C 1.608 177.039 175.328 0.170 0.000 1.465 75 H CA -0.180 55.922 56.048 0.089 0.000 1.460 75 H CB 0.576 30.379 29.762 0.068 0.000 1.661 75 H HN 0.106 nan 8.280 nan 0.000 0.516 76 R N 1.354 121.935 120.500 0.135 0.000 2.115 76 R HA -0.047 4.295 4.340 0.003 0.000 0.230 76 R C 0.707 176.956 176.300 -0.085 0.000 1.111 76 R CA 0.654 56.780 56.100 0.043 0.000 0.976 76 R CB 0.310 30.619 30.300 0.016 0.000 0.870 76 R HN 0.622 nan 8.270 nan 0.000 0.445 77 S N -4.444 111.198 115.700 -0.096 0.000 2.724 77 S HA 0.486 4.958 4.470 0.003 0.000 0.278 77 S C 0.523 175.024 174.600 -0.164 0.000 1.190 77 S CA -0.130 57.846 58.200 -0.373 0.000 0.860 77 S CB 1.255 64.309 63.200 -0.242 0.000 1.206 77 S HN 0.223 nan 8.310 nan 0.000 0.507 78 G N -0.641 108.052 108.800 -0.177 0.000 2.148 78 G HA2 -0.194 3.768 3.960 0.003 0.000 0.254 78 G HA3 -0.194 3.768 3.960 0.003 0.000 0.254 78 G C -0.060 174.967 174.900 0.212 0.000 0.981 78 G CA 0.149 45.271 45.100 0.036 0.000 0.670 78 G HN 0.742 nan 8.290 nan 0.000 0.528 79 W N 0.335 121.664 121.300 0.048 0.000 2.209 79 W HA 0.459 5.120 4.660 0.002 0.000 0.344 79 W C 1.254 177.966 176.519 0.323 0.000 1.285 79 W CA -0.054 57.368 57.345 0.128 0.000 1.267 79 W CB 0.198 29.678 29.460 0.034 0.000 1.167 79 W HN 0.166 nan 8.180 nan 0.000 0.574 80 K N 1.009 121.727 120.400 0.529 0.000 2.335 80 K HA 0.198 4.520 4.320 0.003 0.000 0.195 80 K C 0.236 176.954 176.600 0.197 0.000 1.058 80 K CA 0.511 57.004 56.287 0.344 0.000 0.988 80 K CB 0.650 33.261 32.500 0.185 0.000 0.880 80 K HN 0.328 nan 8.250 nan 0.000 0.513 81 C N 0.147 119.563 119.300 0.193 0.000 3.303 81 C HA 0.539 5.001 4.460 0.003 0.000 0.340 81 C C -2.051 172.931 174.990 -0.013 0.000 1.274 81 C CA -0.942 57.963 59.018 -0.188 0.000 1.234 81 C CB 1.302 28.977 27.740 -0.107 0.000 1.532 81 C HN 0.362 nan 8.230 nan 0.000 0.483 82 M N 4.295 123.809 119.600 -0.143 0.000 2.326 82 M HA 0.764 5.246 4.480 0.003 0.000 0.292 82 M C -1.913 174.388 176.300 0.001 0.000 1.081 82 M CA -0.362 54.975 55.300 0.062 0.000 0.919 82 M CB 1.774 34.541 32.600 0.278 0.000 1.634 82 M HN 0.527 nan 8.290 nan 0.000 0.451 83 V N 6.087 126.013 119.914 0.020 0.000 2.495 83 V HA 0.590 4.712 4.120 0.003 0.000 0.298 83 V C -0.515 175.594 176.094 0.025 0.000 1.031 83 V CA -0.536 61.770 62.300 0.009 0.000 0.871 83 V CB 1.973 33.795 31.823 -0.002 0.000 0.988 83 V HN 0.791 nan 8.190 nan 0.000 0.432 84 I N 4.165 124.752 120.570 0.028 0.000 2.465 84 I HA 0.567 4.739 4.170 0.003 0.000 0.291 84 I C -0.612 175.520 176.117 0.025 0.000 1.014 84 I CA -0.362 60.960 61.300 0.036 0.000 1.093 84 I CB 1.896 39.930 38.000 0.057 0.000 1.267 84 I HN 0.642 nan 8.210 nan 0.000 0.431 85 C N 4.675 123.984 119.300 0.014 0.000 2.547 85 C HA 0.954 5.416 4.460 0.003 0.000 0.313 85 C C 0.106 175.083 174.990 -0.023 0.000 1.191 85 C CA -0.012 59.004 59.018 -0.003 0.000 1.474 85 C CB 0.666 28.395 27.740 -0.019 0.000 2.081 85 C HN 0.998 nan 8.230 nan 0.000 0.476 86 G N 2.924 111.701 108.800 -0.038 0.000 2.694 86 G HA2 0.436 4.398 3.960 0.003 0.000 0.290 86 G HA3 0.436 4.398 3.960 0.003 0.000 0.290 86 G C -0.659 174.081 174.900 -0.266 0.000 1.386 86 G CA -0.261 44.755 45.100 -0.141 0.000 0.872 86 G HN 0.604 nan 8.290 nan 0.000 0.475 87 D N 0.489 120.469 120.400 -0.699 0.000 2.490 87 D HA 0.116 4.758 4.640 0.003 0.000 0.255 87 D C 0.792 176.969 176.300 -0.205 0.000 1.248 87 D CA 0.494 54.154 54.000 -0.567 0.000 0.887 87 D CB 0.307 40.642 40.800 -0.775 0.000 0.978 87 D HN 0.198 nan 8.370 nan 0.000 0.491 88 S N 0.163 115.884 115.700 0.035 0.000 2.452 88 S HA 0.093 4.565 4.470 0.003 0.000 0.284 88 S C 1.238 175.891 174.600 0.087 0.000 1.171 88 S CA -0.600 57.728 58.200 0.212 0.000 1.064 88 S CB 1.606 64.954 63.200 0.248 0.000 0.967 88 S HN -0.053 nan 8.310 nan 0.000 0.484 89 E N 3.555 123.804 120.200 0.082 0.000 2.028 89 E HA -0.061 4.291 4.350 0.003 0.000 0.191 89 E C 1.211 177.834 176.600 0.038 0.000 0.988 89 E CA 1.816 58.242 56.400 0.043 0.000 0.799 89 E CB 0.016 29.741 29.700 0.041 0.000 0.755 89 E HN 0.809 nan 8.360 nan 0.000 0.447 90 D N -0.906 119.521 120.400 0.046 0.000 2.527 90 D HA -0.012 4.630 4.640 0.003 0.000 0.249 90 D C 0.412 176.734 176.300 0.037 0.000 1.029 90 D CA 0.262 54.283 54.000 0.035 0.000 0.951 90 D CB -0.029 40.789 40.800 0.030 0.000 1.093 90 D HN 0.084 nan 8.370 nan 0.000 0.464 91 Q N 0.148 119.976 119.800 0.046 0.000 2.354 91 Q HA 0.272 4.614 4.340 0.003 0.000 0.244 91 Q C -0.680 175.354 176.000 0.056 0.000 0.969 91 Q CA -0.498 55.332 55.803 0.045 0.000 0.885 91 Q CB 0.963 29.725 28.738 0.041 0.000 1.241 91 Q HN 0.314 nan 8.270 nan 0.000 0.461 92 C N 2.042 121.370 119.300 0.047 0.000 2.604 92 C HA 0.270 4.732 4.460 0.003 0.000 0.396 92 C C -0.070 174.962 174.990 0.069 0.000 1.282 92 C CA -0.908 58.140 59.018 0.050 0.000 2.292 92 C CB 0.204 27.966 27.740 0.037 0.000 2.633 92 C HN 0.583 nan 8.230 nan 0.000 0.620 93 V N 4.032 123.995 119.914 0.082 0.000 2.389 93 V HA 0.298 4.420 4.120 0.003 0.000 0.264 93 V C 0.517 176.660 176.094 0.081 0.000 1.049 93 V CA 0.191 62.556 62.300 0.108 0.000 0.932 93 V CB 0.603 32.511 31.823 0.142 0.000 1.011 93 V HN 1.048 nan 8.190 nan 0.000 0.475 94 S N 7.038 122.780 115.700 0.070 0.000 2.541 94 S HA 0.654 5.126 4.470 0.003 0.000 0.283 94 S C -2.282 172.358 174.600 0.068 0.000 1.196 94 S CA -1.449 56.789 58.200 0.063 0.000 1.062 94 S CB 1.524 64.754 63.200 0.050 0.000 1.009 94 S HN 0.598 nan 8.310 nan 0.000 0.502 95 P HA 0.168 nan 4.420 nan 0.000 0.268 95 P C 0.534 177.875 177.300 0.068 0.000 1.205 95 P CA -0.480 62.670 63.100 0.083 0.000 0.771 95 P CB 0.028 31.794 31.700 0.108 0.000 0.858 96 C N 0.581 119.915 119.300 0.058 0.000 2.563 96 C HA 0.511 4.973 4.460 0.003 0.000 0.358 96 C C 2.358 177.382 174.990 0.056 0.000 1.336 96 C CA 0.307 59.351 59.018 0.043 0.000 2.454 96 C CB -0.424 27.331 27.740 0.026 0.000 2.448 96 C HN 0.746 nan 8.230 nan 0.000 0.670 97 G N 0.627 109.454 108.800 0.045 0.000 2.450 97 G HA2 -0.120 3.842 3.960 0.003 0.000 0.220 97 G HA3 -0.120 3.842 3.960 0.003 0.000 0.220 97 G C 1.226 176.168 174.900 0.069 0.000 1.130 97 G CA 1.296 46.428 45.100 0.052 0.000 0.760 97 G HN 0.810 nan 8.290 nan 0.000 0.557 98 V N 0.401 120.352 119.914 0.061 0.000 2.343 98 V HA -0.224 3.898 4.120 0.003 0.000 0.247 98 V C 3.019 179.191 176.094 0.131 0.000 1.051 98 V CA 1.826 64.174 62.300 0.080 0.000 1.036 98 V CB -0.696 31.155 31.823 0.047 0.000 0.654 98 V HN 0.507 nan 8.190 nan 0.000 0.451 99 C N -0.297 119.070 119.300 0.112 0.000 2.446 99 C HA -0.085 4.377 4.460 0.003 0.000 0.277 99 C C 2.879 178.003 174.990 0.223 0.000 1.275 99 C CA 0.604 59.715 59.018 0.155 0.000 1.727 99 C CB -1.131 26.674 27.740 0.107 0.000 2.010 99 C HN 0.503 nan 8.230 nan 0.000 0.486 100 R N 0.553 121.154 120.500 0.169 0.000 2.091 100 R HA -0.200 4.142 4.340 0.003 0.000 0.238 100 R C 2.227 178.630 176.300 0.172 0.000 1.136 100 R CA 1.660 57.860 56.100 0.167 0.000 0.959 100 R CB -0.432 29.943 30.300 0.124 0.000 0.856 100 R HN 0.474 nan 8.270 nan 0.000 0.437 101 Q N 0.245 120.144 119.800 0.166 0.000 2.124 101 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 101 Q C 1.619 177.721 176.000 0.170 0.000 0.977 101 Q CA 1.524 57.416 55.803 0.148 0.000 0.850 101 Q CB -0.247 28.570 28.738 0.132 0.000 0.901 101 Q HN 0.279 nan 8.270 nan 0.000 0.429 102 F N -0.265 119.748 119.950 0.105 0.000 2.113 102 F HA -0.051 4.477 4.527 0.002 0.000 0.297 102 F C 1.736 177.668 175.800 0.219 0.000 1.103 102 F CA 1.242 59.338 58.000 0.159 0.000 1.248 102 F CB -0.058 39.053 39.000 0.186 0.000 0.999 102 F HN 0.079 nan 8.300 nan 0.000 0.475 103 I N 0.006 120.824 120.570 0.414 0.000 2.226 103 I HA -0.339 3.833 4.170 0.003 0.000 0.245 103 I C 2.082 178.267 176.117 0.113 0.000 1.100 103 I CA 1.696 63.204 61.300 0.347 0.000 1.374 103 I CB -0.725 37.473 38.000 0.330 0.000 1.057 103 I HN 0.174 nan 8.210 nan 0.000 0.413 104 N N 1.041 119.776 118.700 0.059 0.000 2.258 104 N HA -0.277 4.465 4.740 0.003 0.000 0.187 104 N C 1.727 177.118 175.510 -0.198 0.000 1.012 104 N CA 1.280 54.307 53.050 -0.038 0.000 0.870 104 N CB -0.042 38.449 38.487 0.006 0.000 0.977 104 N HN 0.249 nan 8.380 nan 0.000 0.434 105 E N -1.218 118.770 120.200 -0.352 0.000 2.268 105 E HA -0.076 4.276 4.350 0.003 0.000 0.195 105 E C 0.441 176.436 176.600 -1.008 0.000 0.995 105 E CA 1.184 57.139 56.400 -0.741 0.000 0.836 105 E CB -0.085 28.956 29.700 -1.098 0.000 0.763 105 E HN 0.571 nan 8.360 nan 0.000 0.491 106 F N -1.153 118.571 119.950 -0.377 0.000 2.767 106 F HA 0.221 4.749 4.527 0.002 0.000 0.323 106 F C 0.316 175.657 175.800 -0.766 0.000 1.091 106 F CA -0.383 57.248 58.000 -0.615 0.000 1.192 106 F CB 0.881 39.344 39.000 -0.894 0.000 1.056 106 F HN -0.117 nan 8.300 nan 0.000 0.571 107 V N -1.296 118.353 119.914 -0.442 0.000 3.103 107 V HA 0.825 4.947 4.120 0.003 0.000 0.318 107 V C 0.083 176.057 176.094 -0.200 0.000 1.114 107 V CA -1.373 60.653 62.300 -0.456 0.000 1.020 107 V CB 1.573 32.964 31.823 -0.720 0.000 1.085 107 V HN -0.060 nan 8.190 nan 0.000 0.446 108 V N -0.104 119.757 119.914 -0.088 0.000 3.083 108 V HA 0.541 4.663 4.120 0.003 0.000 0.306 108 V C 1.494 177.629 176.094 0.069 0.000 1.077 108 V CA -0.386 61.910 62.300 -0.007 0.000 1.073 108 V CB 0.486 32.324 31.823 0.025 0.000 1.081 108 V HN 0.909 nan 8.190 nan 0.000 0.474 109 K N 0.829 121.257 120.400 0.048 0.000 2.113 109 K HA -0.130 4.191 4.320 0.003 0.000 0.208 109 K C 1.455 178.117 176.600 0.103 0.000 1.047 109 K CA 2.072 58.398 56.287 0.066 0.000 0.928 109 K CB -0.402 32.120 32.500 0.036 0.000 0.716 109 K HN 0.865 nan 8.250 nan 0.000 0.446 110 D N -0.757 119.707 120.400 0.106 0.000 2.340 110 D HA -0.065 4.577 4.640 0.003 0.000 0.220 110 D C -0.129 176.259 176.300 0.146 0.000 1.039 110 D CA -0.074 53.987 54.000 0.102 0.000 0.866 110 D CB -0.151 40.691 40.800 0.070 0.000 0.913 110 D HN 0.062 nan 8.370 nan 0.000 0.523 111 F N 4.125 124.103 119.950 0.047 0.000 2.580 111 F HA 0.023 4.552 4.527 0.004 0.000 0.398 111 F C -2.017 173.830 175.800 0.078 0.000 1.023 111 F CA -1.646 56.399 58.000 0.074 0.000 1.188 111 F CB 0.450 39.507 39.000 0.096 0.000 1.005 111 F HN -0.131 nan 8.300 nan 0.000 0.546 112 P HA 0.278 nan 4.420 nan 0.000 0.286 112 P C -0.853 176.122 177.300 -0.541 0.000 1.269 112 P CA -0.039 62.828 63.100 -0.389 0.000 0.787 112 P CB 1.347 32.889 31.700 -0.262 0.000 0.920 113 I N 3.470 123.905 120.570 -0.224 0.000 2.439 113 I HA 0.224 4.396 4.170 0.003 0.000 0.283 113 I C -0.134 175.951 176.117 -0.053 0.000 1.023 113 I CA -1.094 60.140 61.300 -0.110 0.000 1.100 113 I CB 2.188 40.209 38.000 0.037 0.000 1.238 113 I HN 0.001 nan 8.210 nan 0.000 0.445 114 V N 7.298 127.181 119.914 -0.050 0.000 2.383 114 V HA 0.398 4.520 4.120 0.003 0.000 0.275 114 V C 0.165 176.261 176.094 0.002 0.000 1.036 114 V CA -0.262 62.023 62.300 -0.024 0.000 0.889 114 V CB 1.247 33.051 31.823 -0.031 0.000 0.985 114 V HN 0.647 nan 8.190 nan 0.000 0.459 115 M N 6.573 126.180 119.600 0.012 0.000 2.227 115 M HA 0.627 5.109 4.480 0.003 0.000 0.335 115 M C -0.877 175.435 176.300 0.020 0.000 1.053 115 M CA -0.060 55.255 55.300 0.025 0.000 0.973 115 M CB 1.630 34.252 32.600 0.035 0.000 1.623 115 M HN 0.420 nan 8.290 nan 0.000 0.434 116 L N 2.119 123.355 121.223 0.021 0.000 2.301 116 L HA 0.642 4.984 4.340 0.003 0.000 0.264 116 L C -0.073 176.811 176.870 0.023 0.000 1.016 116 L CA -1.244 53.606 54.840 0.016 0.000 0.821 116 L CB 1.571 43.633 42.059 0.005 0.000 1.346 116 L HN 0.715 nan 8.230 nan 0.000 0.429 117 N N -0.720 117.991 118.700 0.019 0.000 2.495 117 N HA 0.074 4.816 4.740 0.003 0.000 0.294 117 N C 0.854 176.365 175.510 0.002 0.000 1.276 117 N CA -0.013 53.052 53.050 0.024 0.000 0.973 117 N CB 0.445 38.948 38.487 0.026 0.000 1.143 117 N HN 0.663 nan 8.380 nan 0.000 0.589 118 S N -1.684 114.011 115.700 -0.009 0.000 2.400 118 S HA -0.203 4.269 4.470 0.003 0.000 0.232 118 S C 1.470 176.051 174.600 -0.031 0.000 1.025 118 S CA 1.960 60.136 58.200 -0.039 0.000 0.993 118 S CB -1.265 61.905 63.200 -0.051 0.000 0.808 118 S HN 0.862 nan 8.310 nan 0.000 0.478 119 T N -3.969 110.575 114.554 -0.017 0.000 2.990 119 T HA 0.558 4.910 4.350 0.003 0.000 0.250 119 T C 1.553 176.247 174.700 -0.011 0.000 1.041 119 T CA 0.573 62.664 62.100 -0.016 0.000 1.010 119 T CB 0.137 68.998 68.868 -0.012 0.000 1.003 119 T HN 1.277 nan 8.240 nan 0.000 0.499 120 G N 1.634 110.430 108.800 -0.007 0.000 2.141 120 G HA2 -0.304 3.658 3.960 0.003 0.000 0.231 120 G HA3 -0.304 3.658 3.960 0.003 0.000 0.231 120 G C 0.976 175.875 174.900 -0.002 0.000 0.984 120 G CA 0.680 45.778 45.100 -0.004 0.000 0.660 120 G HN 1.075 nan 8.290 nan 0.000 0.525 121 S N -1.080 114.620 115.700 -0.000 0.000 2.522 121 S HA 0.253 4.725 4.470 0.003 0.000 0.227 121 S C 0.954 175.556 174.600 0.004 0.000 0.986 121 S CA 1.055 59.256 58.200 0.001 0.000 0.929 121 S CB 0.472 63.673 63.200 0.002 0.000 0.769 121 S HN 0.780 nan 8.310 nan 0.000 0.529 122 R N 1.081 121.585 120.500 0.007 0.000 2.574 122 R HA 0.511 4.853 4.340 0.003 0.000 0.288 122 R C -1.493 174.813 176.300 0.010 0.000 1.004 122 R CA -0.078 56.028 56.100 0.010 0.000 0.895 122 R CB 1.840 32.149 30.300 0.015 0.000 1.191 122 R HN 0.365 nan 8.270 nan 0.000 0.444 123 S N 2.559 118.264 115.700 0.009 0.000 2.579 123 S HA 0.671 5.143 4.470 0.003 0.000 0.272 123 S C -1.433 173.172 174.600 0.008 0.000 1.141 123 S CA -0.994 57.211 58.200 0.008 0.000 0.843 123 S CB 2.443 65.644 63.200 0.002 0.000 1.122 123 S HN 0.610 nan 8.310 nan 0.000 0.468 124 K N 0.564 120.969 120.400 0.008 0.000 2.527 124 K HA 0.715 5.037 4.320 0.003 0.000 0.260 124 K C -2.199 174.403 176.600 0.003 0.000 0.937 124 K CA -0.590 55.702 56.287 0.008 0.000 0.826 124 K CB 2.201 34.710 32.500 0.015 0.000 1.359 124 K HN 0.691 nan 8.250 nan 0.000 0.434 125 V N 4.568 124.482 119.914 -0.001 0.000 2.531 125 V HA 0.614 4.736 4.120 0.003 0.000 0.301 125 V C -0.600 175.493 176.094 -0.003 0.000 1.034 125 V CA -0.593 61.701 62.300 -0.010 0.000 0.865 125 V CB 1.431 33.242 31.823 -0.020 0.000 0.995 125 V HN 0.796 nan 8.190 nan 0.000 0.424 126 M N 3.208 122.807 119.600 -0.001 0.000 2.501 126 M HA 0.501 4.983 4.480 0.003 0.000 0.293 126 M C -0.037 176.273 176.300 0.017 0.000 1.192 126 M CA -0.499 54.810 55.300 0.015 0.000 0.886 126 M CB 2.973 35.591 32.600 0.030 0.000 1.710 126 M HN 0.783 nan 8.290 nan 0.000 0.457 127 T N -1.258 113.315 114.554 0.032 0.000 2.849 127 T HA 0.300 4.652 4.350 0.003 0.000 0.284 127 T C 0.786 175.549 174.700 0.106 0.000 1.004 127 T CA -0.719 61.415 62.100 0.056 0.000 1.021 127 T CB 1.019 69.921 68.868 0.057 0.000 1.013 127 T HN 0.767 nan 8.240 nan 0.000 0.527 128 M N 2.049 121.755 119.600 0.177 0.000 2.106 128 M HA 0.066 4.548 4.480 0.003 0.000 0.259 128 M C 2.239 178.613 176.300 0.123 0.000 1.068 128 M CA 2.395 57.814 55.300 0.198 0.000 1.100 128 M CB -1.407 31.343 32.600 0.251 0.000 1.351 128 M HN 0.894 nan 8.290 nan 0.000 0.404 129 G N -0.736 108.123 108.800 0.099 0.000 2.442 129 G HA2 -0.225 3.737 3.960 0.003 0.000 0.219 129 G HA3 -0.225 3.737 3.960 0.003 0.000 0.219 129 G C 1.413 176.350 174.900 0.061 0.000 1.141 129 G CA 1.105 46.246 45.100 0.069 0.000 0.763 129 G HN 0.643 nan 8.290 nan 0.000 0.554 130 E N -0.035 120.201 120.200 0.061 0.000 2.072 130 E HA 0.020 4.372 4.350 0.003 0.000 0.191 130 E C 2.515 179.149 176.600 0.055 0.000 0.985 130 E CA 0.429 56.859 56.400 0.050 0.000 0.801 130 E CB -0.168 29.558 29.700 0.043 0.000 0.750 130 E HN 0.377 nan 8.360 nan 0.000 0.452 131 L N 0.153 121.417 121.223 0.069 0.000 2.217 131 L HA -0.040 4.302 4.340 0.003 0.000 0.211 131 L C 0.815 177.729 176.870 0.072 0.000 1.107 131 L CA 0.320 55.204 54.840 0.073 0.000 0.783 131 L CB 0.272 42.386 42.059 0.091 0.000 0.919 131 L HN 0.089 nan 8.230 nan 0.000 0.442 132 L N 0.431 121.699 121.223 0.076 0.000 2.480 132 L HA 0.455 4.797 4.340 0.003 0.000 0.253 132 L C -2.553 174.357 176.870 0.067 0.000 1.324 132 L CA -1.498 53.386 54.840 0.074 0.000 0.916 132 L CB 0.795 42.905 42.059 0.086 0.000 1.160 132 L HN -0.239 nan 8.230 nan 0.000 0.503 133 P HA 0.277 nan 4.420 nan 0.000 0.271 133 P C 0.212 177.550 177.300 0.064 0.000 1.218 133 P CA -0.091 63.041 63.100 0.053 0.000 0.780 133 P CB 0.508 32.235 31.700 0.044 0.000 0.901 134 M N -1.023 118.616 119.600 0.063 0.000 2.302 134 M HA -0.263 4.219 4.480 0.003 0.000 0.200 134 M C -0.009 176.369 176.300 0.130 0.000 0.366 134 M CA 0.127 55.479 55.300 0.087 0.000 0.440 134 M CB -1.749 30.904 32.600 0.088 0.000 1.475 134 M HN 0.461 nan 8.290 nan 0.000 0.905 135 A N 0.617 123.503 122.820 0.111 0.000 2.565 135 A HA 0.212 4.534 4.320 0.003 0.000 0.237 135 A C -0.230 177.492 177.584 0.230 0.000 1.053 135 A CA 0.169 52.288 52.037 0.137 0.000 0.755 135 A CB 0.063 19.112 19.000 0.082 0.000 0.980 135 A HN 0.493 nan 8.150 nan 0.000 0.506 136 F N 3.344 123.340 119.950 0.077 0.000 2.445 136 F HA 0.548 5.076 4.527 0.002 0.000 0.359 136 F C 0.636 176.519 175.800 0.138 0.000 1.101 136 F CA 0.531 58.567 58.000 0.059 0.000 1.177 136 F CB 0.279 39.173 39.000 -0.176 0.000 1.110 136 F HN 0.664 nan 8.300 nan 0.000 0.522 137 G N 5.361 114.026 108.800 -0.226 0.000 3.176 137 G HA2 0.400 4.362 3.960 0.003 0.000 0.272 137 G HA3 0.400 4.362 3.960 0.003 0.000 0.272 137 G C -2.472 172.170 174.900 -0.429 0.000 1.349 137 G CA -1.277 43.644 45.100 -0.299 0.000 0.953 137 G HN 0.314 nan 8.290 nan 0.000 0.559 138 P HA -0.050 nan 4.420 nan 0.000 0.223 138 P C 2.031 179.202 177.300 -0.214 0.000 1.144 138 P CA 1.842 64.813 63.100 -0.215 0.000 0.783 138 P CB 0.206 31.806 31.700 -0.167 0.000 0.771 139 S N -1.875 113.665 115.700 -0.267 0.000 2.423 139 S HA -0.185 4.287 4.470 0.003 0.000 0.231 139 S C 1.791 176.220 174.600 -0.285 0.000 1.014 139 S CA 0.867 58.902 58.200 -0.276 0.000 0.965 139 S CB -1.419 61.580 63.200 -0.335 0.000 0.785 139 S HN 0.306 nan 8.310 nan 0.000 0.495 140 H N 1.169 120.042 119.070 -0.328 0.000 2.524 140 H HA 0.301 4.859 4.556 0.003 0.000 0.282 140 H C 0.693 175.931 175.328 -0.151 0.000 1.016 140 H CA 0.521 56.407 56.048 -0.270 0.000 1.270 140 H CB -0.080 29.395 29.762 -0.480 0.000 1.394 140 H HN 0.409 nan 8.280 nan 0.000 0.568 141 L N 1.227 122.412 121.223 -0.063 0.000 2.400 141 L HA 0.224 4.566 4.340 0.003 0.000 0.264 141 L C 0.403 177.255 176.870 -0.031 0.000 1.061 141 L CA -0.655 54.173 54.840 -0.020 0.000 0.799 141 L CB 1.201 43.246 42.059 -0.023 0.000 1.240 141 L HN 0.276 nan 8.230 nan 0.000 0.461 142 N N 0.000 118.691 118.700 -0.016 0.000 1.763 142 N HA 0.000 4.742 4.740 0.003 0.000 0.220 142 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 142 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 142 N HN 0.000 nan 8.380 nan 0.000 0.667