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 2ol1_1_A DATA FIRST_RESID 8 DATA SEQUENCE SPVRFVKETN RAKSPTRQSP GAAGYDLYSA YDYTIPPGER QLIKTDISMS DATA SEQUENCE MPKFCYGRIA PRSGLSLKGI DIGGGVIDED YRGNIGVILI NNGKCTFNVN DATA SEQUENCE TGDRIAQLIY QRIYYPELEE VQSL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.586 174.600 -0.023 0.000 1.055 8 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 8 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 9 P HA 0.365 nan 4.420 nan 0.000 0.272 9 P C -1.167 176.115 177.300 -0.030 0.000 1.223 9 P CA -0.596 62.490 63.100 -0.023 0.000 0.784 9 P CB 0.362 32.062 31.700 0.001 0.000 0.923 10 V N 3.552 123.434 119.914 -0.054 0.000 2.432 10 V HA 0.154 4.275 4.120 0.002 0.000 0.271 10 V C 0.906 177.044 176.094 0.074 0.000 1.046 10 V CA -0.335 61.948 62.300 -0.028 0.000 0.945 10 V CB 0.144 31.889 31.823 -0.130 0.000 0.992 10 V HN 0.466 nan 8.190 nan 0.000 0.471 11 R N 4.771 125.312 120.500 0.068 0.000 2.441 11 R HA 0.564 4.905 4.340 0.002 0.000 0.284 11 R C -0.642 175.757 176.300 0.165 0.000 1.070 11 R CA -0.149 55.989 56.100 0.062 0.000 1.047 11 R CB 0.976 31.273 30.300 -0.004 0.000 1.016 11 R HN 0.699 nan 8.270 nan 0.000 0.477 12 F N -1.138 118.813 119.950 0.002 0.000 2.599 12 F HA 0.667 5.195 4.527 0.001 0.000 0.311 12 F C -1.330 174.475 175.800 0.009 0.000 1.076 12 F CA -1.257 56.750 58.000 0.012 0.000 0.937 12 F CB 1.157 40.174 39.000 0.027 0.000 1.282 12 F HN 0.073 nan 8.300 nan 0.000 0.460 13 V N 2.163 122.136 119.914 0.098 0.000 2.604 13 V HA 0.402 4.523 4.120 0.002 0.000 0.305 13 V C -0.598 175.578 176.094 0.136 0.000 1.043 13 V CA -1.192 61.108 62.300 0.000 0.000 0.888 13 V CB 1.981 33.798 31.823 -0.011 0.000 0.995 13 V HN 0.743 nan 8.190 nan 0.000 0.429 14 K N 2.936 123.393 120.400 0.094 0.000 2.285 14 K HA 0.239 4.560 4.320 0.002 0.000 0.286 14 K C 0.931 177.574 176.600 0.071 0.000 1.072 14 K CA -0.158 56.202 56.287 0.120 0.000 0.913 14 K CB 1.437 34.001 32.500 0.105 0.000 1.067 14 K HN 0.755 nan 8.250 nan 0.000 0.479 15 E N 1.844 122.093 120.200 0.083 0.000 2.072 15 E HA -0.121 4.230 4.350 0.002 0.000 0.191 15 E C 0.459 177.098 176.600 0.065 0.000 0.985 15 E CA 1.172 57.614 56.400 0.070 0.000 0.801 15 E CB 0.442 30.196 29.700 0.090 0.000 0.750 15 E HN 0.714 nan 8.360 nan 0.000 0.452 16 T N -1.686 112.909 114.554 0.068 0.000 2.888 16 T HA 0.131 4.482 4.350 0.002 0.000 0.288 16 T C 0.525 175.238 174.700 0.021 0.000 1.063 16 T CA -0.477 61.651 62.100 0.047 0.000 1.010 16 T CB 1.130 70.035 68.868 0.062 0.000 1.214 16 T HN 0.072 nan 8.240 nan 0.000 0.533 17 N N 0.202 118.905 118.700 0.005 0.000 2.571 17 N HA -0.051 4.690 4.740 0.002 0.000 0.189 17 N C 1.205 176.694 175.510 -0.036 0.000 1.154 17 N CA 0.217 53.263 53.050 -0.008 0.000 0.907 17 N CB -0.467 38.014 38.487 -0.009 0.000 0.977 17 N HN 0.637 nan 8.380 nan 0.000 0.449 18 R N -0.208 120.249 120.500 -0.071 0.000 2.240 18 R HA 0.236 4.577 4.340 0.002 0.000 0.203 18 R C 0.586 176.814 176.300 -0.120 0.000 1.011 18 R CA 0.425 56.438 56.100 -0.144 0.000 1.007 18 R CB 0.052 30.166 30.300 -0.310 0.000 0.911 18 R HN 0.208 nan 8.270 nan 0.000 0.468 19 A N 2.210 124.999 122.820 -0.052 0.000 2.425 19 A HA 0.127 4.448 4.320 0.002 0.000 0.249 19 A C -0.194 177.396 177.584 0.010 0.000 1.084 19 A CA -0.073 51.969 52.037 0.009 0.000 0.781 19 A CB 0.313 19.358 19.000 0.073 0.000 1.019 19 A HN 0.101 nan 8.150 nan 0.000 0.490 20 K N 2.161 122.566 120.400 0.008 0.000 2.235 20 K HA 0.393 4.714 4.320 0.002 0.000 0.266 20 K C -0.466 176.147 176.600 0.023 0.000 0.980 20 K CA -0.364 55.885 56.287 -0.063 0.000 0.849 20 K CB 0.912 33.212 32.500 -0.334 0.000 1.098 20 K HN 0.637 nan 8.250 nan 0.000 0.445 21 S N 5.466 121.191 115.700 0.042 0.000 2.544 21 S HA 0.064 4.535 4.470 0.002 0.000 0.290 21 S C -2.340 172.248 174.600 -0.021 0.000 1.276 21 S CA -0.784 57.415 58.200 -0.002 0.000 1.075 21 S CB 0.170 63.478 63.200 0.179 0.000 0.849 21 S HN 0.533 nan 8.310 nan 0.000 0.494 22 P HA 0.100 nan 4.420 nan 0.000 0.265 22 P C -0.095 177.300 177.300 0.159 0.000 1.193 22 P CA -0.082 63.058 63.100 0.067 0.000 0.765 22 P CB 0.286 31.948 31.700 -0.064 0.000 0.823 23 T N 0.682 115.392 114.554 0.259 0.000 2.912 23 T HA 0.646 4.997 4.350 0.002 0.000 0.288 23 T C -0.550 174.218 174.700 0.114 0.000 1.030 23 T CA -1.066 61.155 62.100 0.201 0.000 1.020 23 T CB 1.827 70.826 68.868 0.218 0.000 1.056 23 T HN 0.338 nan 8.240 nan 0.000 0.480 24 R N 1.170 121.693 120.500 0.038 0.000 2.502 24 R HA 0.337 4.678 4.340 0.002 0.000 0.300 24 R C 0.525 176.787 176.300 -0.063 0.000 0.984 24 R CA -0.476 55.546 56.100 -0.131 0.000 0.882 24 R CB 1.408 31.532 30.300 -0.293 0.000 1.180 24 R HN 0.842 nan 8.270 nan 0.000 0.444 25 Q N 0.786 120.544 119.800 -0.071 0.000 2.297 25 Q HA 0.104 4.445 4.340 0.002 0.000 0.203 25 Q C -0.047 175.930 176.000 -0.039 0.000 0.931 25 Q CA 0.631 56.414 55.803 -0.033 0.000 0.885 25 Q CB 0.822 29.548 28.738 -0.020 0.000 0.991 25 Q HN 0.672 nan 8.270 nan 0.000 0.498 26 S N -0.816 114.846 115.700 -0.063 0.000 2.564 26 S HA 0.345 4.816 4.470 0.002 0.000 0.274 26 S C -2.432 172.130 174.600 -0.063 0.000 1.124 26 S CA -1.320 56.850 58.200 -0.050 0.000 0.869 26 S CB 1.753 64.929 63.200 -0.040 0.000 1.105 26 S HN -0.188 nan 8.310 nan 0.000 0.472 27 P HA 0.100 nan 4.420 nan 0.000 0.225 27 P C 1.036 178.313 177.300 -0.040 0.000 1.148 27 P CA 1.230 64.309 63.100 -0.036 0.000 0.779 27 P CB -0.405 31.284 31.700 -0.019 0.000 0.780 28 G N -0.937 107.838 108.800 -0.042 0.000 3.277 28 G HA2 0.389 4.350 3.960 0.002 0.000 0.243 28 G HA3 0.389 4.350 3.960 0.002 0.000 0.243 28 G C 0.481 175.351 174.900 -0.049 0.000 1.107 28 G CA 0.148 45.226 45.100 -0.037 0.000 0.771 28 G HN 0.422 nan 8.290 nan 0.000 0.544 29 A N 0.306 123.081 122.820 -0.076 0.000 2.425 29 A HA 0.640 4.961 4.320 0.002 0.000 0.249 29 A C 1.709 179.235 177.584 -0.096 0.000 1.084 29 A CA 0.453 52.433 52.037 -0.095 0.000 0.781 29 A CB 0.778 19.695 19.000 -0.137 0.000 1.019 29 A HN 0.693 nan 8.150 nan 0.000 0.490 30 A N 2.329 125.108 122.820 -0.069 0.000 1.969 30 A HA 0.383 4.704 4.320 0.002 0.000 0.218 30 A C 1.296 178.866 177.584 -0.023 0.000 1.169 30 A CA 1.943 53.958 52.037 -0.037 0.000 0.635 30 A CB -0.486 18.496 19.000 -0.029 0.000 0.810 30 A HN 1.663 nan 8.150 nan 0.000 0.445 31 G N -3.150 105.602 108.800 -0.080 0.000 3.021 31 G HA2 0.535 4.496 3.960 0.002 0.000 0.290 31 G HA3 0.535 4.496 3.960 0.002 0.000 0.290 31 G C -1.570 173.202 174.900 -0.213 0.000 1.291 31 G CA -0.599 44.495 45.100 -0.009 0.000 0.834 31 G HN 0.041 nan 8.290 nan 0.000 0.564 32 Y N 0.643 120.934 120.300 -0.016 0.000 2.391 32 Y HA 0.348 4.899 4.550 0.001 0.000 0.341 32 Y C -0.306 175.549 175.900 -0.074 0.000 0.965 32 Y CA -1.096 56.999 58.100 -0.007 0.000 1.067 32 Y CB 1.832 40.323 38.460 0.050 0.000 1.199 32 Y HN 0.286 nan 8.280 nan 0.000 0.450 33 D N 3.928 124.337 120.400 0.015 0.000 2.424 33 D HA 0.187 4.828 4.640 0.002 0.000 0.244 33 D C -0.436 175.715 176.300 -0.248 0.000 1.134 33 D CA 0.453 54.341 54.000 -0.186 0.000 0.881 33 D CB 1.186 41.819 40.800 -0.279 0.000 1.191 33 D HN 0.414 nan 8.370 nan 0.000 0.445 34 L N 2.253 123.270 121.223 -0.343 0.000 2.334 34 L HA 0.401 4.742 4.340 0.002 0.000 0.276 34 L C -0.696 175.934 176.870 -0.401 0.000 1.014 34 L CA -0.917 53.783 54.840 -0.233 0.000 0.815 34 L CB 0.914 42.915 42.059 -0.097 0.000 1.268 34 L HN 0.295 nan 8.230 nan 0.000 0.428 35 Y N 0.139 120.453 120.300 0.024 0.000 2.485 35 Y HA 0.324 4.875 4.550 0.001 0.000 0.345 35 Y C 0.446 176.379 175.900 0.054 0.000 0.998 35 Y CA -0.647 57.474 58.100 0.035 0.000 1.059 35 Y CB 2.154 40.627 38.460 0.021 0.000 1.234 35 Y HN 0.454 nan 8.280 nan 0.000 0.461 36 S N 0.884 116.721 115.700 0.227 0.000 2.549 36 S HA 0.400 4.871 4.470 0.002 0.000 0.279 36 S C 0.838 175.530 174.600 0.153 0.000 1.321 36 S CA 0.103 58.436 58.200 0.221 0.000 1.054 36 S CB 0.543 63.901 63.200 0.264 0.000 0.899 36 S HN 0.851 nan 8.310 nan 0.000 0.497 37 A N 4.439 127.324 122.820 0.108 0.000 2.238 37 A HA 0.373 4.694 4.320 0.002 0.000 0.210 37 A C -0.269 176.961 177.584 -0.590 0.000 1.179 37 A CA 0.356 52.252 52.037 -0.234 0.000 0.827 37 A CB -0.026 18.788 19.000 -0.309 0.000 0.856 37 A HN 0.805 nan 8.150 nan 0.000 0.488 38 Y N -1.167 119.209 120.300 0.128 0.000 2.638 38 Y HA 0.467 5.018 4.550 0.002 0.000 0.339 38 Y C -1.023 174.787 175.900 -0.150 0.000 1.084 38 Y CA -1.731 56.322 58.100 -0.079 0.000 1.068 38 Y CB 0.964 39.262 38.460 -0.269 0.000 1.294 38 Y HN -0.041 nan 8.280 nan 0.000 0.480 39 D N 0.978 121.311 120.400 -0.112 0.000 2.264 39 D HA 0.321 4.962 4.640 0.002 0.000 0.250 39 D C -1.226 174.876 176.300 -0.330 0.000 1.113 39 D CA 0.344 54.276 54.000 -0.113 0.000 0.871 39 D CB 0.507 41.269 40.800 -0.064 0.000 1.167 39 D HN 0.331 nan 8.370 nan 0.000 0.447 40 Y N -0.569 119.769 120.300 0.063 0.000 2.581 40 Y HA 0.471 5.022 4.550 0.002 0.000 0.345 40 Y C 0.392 176.309 175.900 0.027 0.000 1.036 40 Y CA -1.037 57.096 58.100 0.055 0.000 1.042 40 Y CB 2.123 40.631 38.460 0.080 0.000 1.289 40 Y HN 0.157 nan 8.280 nan 0.000 0.471 41 T N -0.077 114.599 114.554 0.203 0.000 2.848 41 T HA 0.794 5.145 4.350 0.002 0.000 0.285 41 T C -1.065 173.722 174.700 0.144 0.000 0.995 41 T CA -0.612 61.563 62.100 0.125 0.000 0.970 41 T CB 0.764 69.673 68.868 0.068 0.000 0.976 41 T HN 0.483 nan 8.240 nan 0.000 0.441 42 I N 3.894 124.556 120.570 0.154 0.000 2.411 42 I HA 0.378 4.549 4.170 0.002 0.000 0.284 42 I C -2.588 173.603 176.117 0.124 0.000 1.012 42 I CA -2.728 58.659 61.300 0.145 0.000 1.119 42 I CB 2.031 40.137 38.000 0.176 0.000 1.261 42 I HN 0.364 nan 8.210 nan 0.000 0.448 43 P HA 0.199 nan 4.420 nan 0.000 0.272 43 P C -2.535 174.800 177.300 0.058 0.000 1.230 43 P CA -1.386 61.754 63.100 0.065 0.000 0.788 43 P CB -0.207 31.521 31.700 0.047 0.000 0.949 44 P HA 0.072 nan 4.420 nan 0.000 0.268 44 P C 0.881 178.193 177.300 0.020 0.000 1.204 44 P CA 1.105 64.226 63.100 0.034 0.000 0.768 44 P CB -0.016 31.702 31.700 0.030 0.000 0.842 45 G N 0.854 109.660 108.800 0.009 0.000 2.148 45 G HA2 -0.187 3.774 3.960 0.002 0.000 0.254 45 G HA3 -0.187 3.774 3.960 0.002 0.000 0.254 45 G C 0.022 174.924 174.900 0.003 0.000 0.981 45 G CA -0.137 44.964 45.100 0.002 0.000 0.670 45 G HN 0.531 nan 8.290 nan 0.000 0.528 46 E N -0.383 119.822 120.200 0.008 0.000 2.339 46 E HA 0.706 5.057 4.350 0.002 0.000 0.262 46 E C 0.533 177.134 176.600 0.002 0.000 0.934 46 E CA -0.757 55.648 56.400 0.009 0.000 0.802 46 E CB 1.566 31.279 29.700 0.023 0.000 1.275 46 E HN 0.698 nan 8.360 nan 0.000 0.427 47 R N -0.049 120.450 120.500 -0.002 0.000 2.837 47 R HA 0.680 5.021 4.340 0.002 0.000 0.271 47 R C -0.928 175.363 176.300 -0.015 0.000 0.993 47 R CA -1.002 55.088 56.100 -0.016 0.000 0.931 47 R CB 1.649 31.932 30.300 -0.029 0.000 1.206 47 R HN 0.288 nan 8.270 nan 0.000 0.474 48 Q N 1.570 121.345 119.800 -0.041 0.000 2.284 48 Q HA 0.319 4.660 4.340 0.002 0.000 0.269 48 Q C -2.018 173.899 176.000 -0.138 0.000 1.026 48 Q CA -0.804 54.956 55.803 -0.072 0.000 0.831 48 Q CB 2.062 30.757 28.738 -0.072 0.000 1.322 48 Q HN 0.685 nan 8.270 nan 0.000 0.419 49 L N 4.892 126.042 121.223 -0.121 0.000 2.369 49 L HA 0.443 4.784 4.340 0.002 0.000 0.279 49 L C -1.083 175.629 176.870 -0.265 0.000 1.108 49 L CA 0.194 54.958 54.840 -0.127 0.000 0.852 49 L CB 0.322 42.353 42.059 -0.047 0.000 1.169 49 L HN 0.633 nan 8.230 nan 0.000 0.452 50 I N 5.943 126.346 120.570 -0.278 0.000 2.307 50 I HA 0.283 4.454 4.170 0.002 0.000 0.289 50 I C 0.067 176.183 176.117 -0.002 0.000 1.021 50 I CA -0.761 60.313 61.300 -0.376 0.000 1.224 50 I CB 0.964 38.786 38.000 -0.297 0.000 1.376 50 I HN 0.499 nan 8.210 nan 0.000 0.470 51 K N 4.516 125.047 120.400 0.218 0.000 2.322 51 K HA 0.190 4.511 4.320 0.002 0.000 0.283 51 K C 1.246 178.029 176.600 0.305 0.000 1.042 51 K CA -0.055 56.407 56.287 0.293 0.000 0.958 51 K CB 1.265 33.995 32.500 0.384 0.000 0.984 51 K HN 0.688 nan 8.250 nan 0.000 0.473 52 T N -2.199 112.481 114.554 0.210 0.000 3.051 52 T HA -0.024 4.327 4.350 0.002 0.000 0.255 52 T C 0.081 174.876 174.700 0.160 0.000 1.085 52 T CA 0.063 62.265 62.100 0.171 0.000 1.109 52 T CB -0.009 68.936 68.868 0.129 0.000 0.921 52 T HN 0.543 nan 8.240 nan 0.000 0.488 53 D N 0.685 121.200 120.400 0.192 0.000 2.945 53 D HA -0.101 4.540 4.640 0.002 0.000 0.225 53 D C -0.763 175.622 176.300 0.143 0.000 1.158 53 D CA 0.516 54.617 54.000 0.168 0.000 0.805 53 D CB -1.352 39.535 40.800 0.144 0.000 1.098 53 D HN 0.447 nan 8.370 nan 0.000 0.426 54 I N 0.723 121.380 120.570 0.145 0.000 2.406 54 I HA 0.286 4.457 4.170 0.002 0.000 0.290 54 I C 0.653 176.852 176.117 0.137 0.000 0.999 54 I CA -0.573 60.821 61.300 0.158 0.000 1.124 54 I CB 1.722 39.793 38.000 0.118 0.000 1.289 54 I HN -0.007 nan 8.210 nan 0.000 0.441 55 S N 7.385 123.165 115.700 0.134 0.000 2.532 55 S HA 0.949 5.420 4.470 0.002 0.000 0.301 55 S C -0.561 174.117 174.600 0.129 0.000 1.083 55 S CA -0.768 57.474 58.200 0.070 0.000 1.025 55 S CB 2.555 65.744 63.200 -0.018 0.000 1.056 55 S HN 0.575 nan 8.310 nan 0.000 0.494 56 M N 0.443 120.104 119.600 0.102 0.000 2.569 56 M HA 0.569 5.050 4.480 0.002 0.000 0.279 56 M C -1.023 175.335 176.300 0.096 0.000 1.253 56 M CA -0.924 54.462 55.300 0.142 0.000 0.867 56 M CB 2.250 34.967 32.600 0.195 0.000 1.727 56 M HN 0.581 nan 8.290 nan 0.000 0.467 57 S N 1.888 117.642 115.700 0.090 0.000 2.464 57 S HA 0.531 5.002 4.470 0.002 0.000 0.313 57 S C 0.027 174.680 174.600 0.088 0.000 1.078 57 S CA -0.894 57.346 58.200 0.068 0.000 1.096 57 S CB -0.044 63.177 63.200 0.035 0.000 1.032 57 S HN 0.626 nan 8.310 nan 0.000 0.498 58 M N 4.279 123.952 119.600 0.121 0.000 2.252 58 M HA 0.247 4.727 4.480 0.002 0.000 0.329 58 M C -2.039 174.324 176.300 0.105 0.000 1.101 58 M CA -2.078 53.320 55.300 0.163 0.000 1.117 58 M CB -1.118 31.596 32.600 0.190 0.000 1.563 58 M HN 0.382 nan 8.290 nan 0.000 0.445 59 P HA 0.177 nan 4.420 nan 0.000 0.272 59 P C -0.610 176.726 177.300 0.061 0.000 1.240 59 P CA -0.264 62.863 63.100 0.044 0.000 0.791 59 P CB 0.566 32.268 31.700 0.003 0.000 0.978 60 K N 0.537 120.947 120.400 0.017 0.000 2.355 60 K HA 0.128 4.449 4.320 0.002 0.000 0.270 60 K C -0.145 176.465 176.600 0.018 0.000 1.003 60 K CA 0.018 56.246 56.287 -0.098 0.000 0.957 60 K CB -0.394 31.990 32.500 -0.193 0.000 0.939 60 K HN 0.337 nan 8.250 nan 0.000 0.482 61 F N -0.808 119.200 119.950 0.097 0.000 3.039 61 F HA -0.284 4.244 4.527 0.002 0.000 0.287 61 F C -0.110 175.653 175.800 -0.062 0.000 0.956 61 F CA 0.033 57.950 58.000 -0.138 0.000 0.971 61 F CB -1.839 37.083 39.000 -0.130 0.000 0.943 61 F HN 0.386 nan 8.300 nan 0.000 0.766 62 C N -0.241 119.167 119.300 0.180 0.000 3.170 62 C HA 0.764 5.225 4.460 0.002 0.000 0.319 62 C C -0.419 174.758 174.990 0.313 0.000 1.260 62 C CA -1.283 57.862 59.018 0.211 0.000 1.374 62 C CB 1.854 29.708 27.740 0.191 0.000 1.739 62 C HN 0.416 nan 8.230 nan 0.000 0.479 63 Y N -0.215 120.164 120.300 0.131 0.000 2.545 63 Y HA 0.769 5.319 4.550 0.001 0.000 0.348 63 Y C -0.041 175.882 175.900 0.037 0.000 1.002 63 Y CA -0.927 57.233 58.100 0.100 0.000 1.039 63 Y CB 0.952 39.464 38.460 0.087 0.000 1.271 63 Y HN 0.816 nan 8.280 nan 0.000 0.467 64 G N 3.636 112.393 108.800 -0.072 0.000 2.338 64 G HA2 0.357 4.318 3.960 0.002 0.000 0.295 64 G HA3 0.357 4.318 3.960 0.002 0.000 0.295 64 G C -0.980 173.768 174.900 -0.254 0.000 1.132 64 G CA -0.991 43.912 45.100 -0.329 0.000 0.922 64 G HN 0.819 nan 8.290 nan 0.000 0.427 65 R N 3.629 123.873 120.500 -0.427 0.000 2.234 65 R HA 0.183 4.524 4.340 0.002 0.000 0.324 65 R C -0.025 176.199 176.300 -0.126 0.000 1.054 65 R CA -0.825 55.164 56.100 -0.185 0.000 0.912 65 R CB 0.472 30.637 30.300 -0.225 0.000 1.030 65 R HN 0.273 nan 8.270 nan 0.000 0.455 66 I N 4.492 125.030 120.570 -0.053 0.000 2.406 66 I HA 0.113 4.284 4.170 0.002 0.000 0.293 66 I C 0.508 176.595 176.117 -0.050 0.000 1.101 66 I CA 0.213 61.477 61.300 -0.060 0.000 1.334 66 I CB -0.055 37.919 38.000 -0.043 0.000 1.421 66 I HN 0.582 nan 8.210 nan 0.000 0.513 67 A N 10.168 132.949 122.820 -0.065 0.000 2.340 67 A HA 0.864 5.185 4.320 0.002 0.000 0.331 67 A C -2.478 175.071 177.584 -0.058 0.000 1.140 67 A CA -1.520 50.484 52.037 -0.055 0.000 0.801 67 A CB 1.232 20.198 19.000 -0.057 0.000 1.234 67 A HN 0.448 nan 8.150 nan 0.000 0.469 68 P HA 0.220 nan 4.420 nan 0.000 0.275 68 P C -0.722 176.544 177.300 -0.058 0.000 1.227 68 P CA -0.146 62.918 63.100 -0.060 0.000 0.781 68 P CB 0.621 32.286 31.700 -0.058 0.000 0.906 69 R N 1.091 121.554 120.500 -0.061 0.000 2.438 69 R HA 0.114 4.455 4.340 0.002 0.000 0.287 69 R C 1.817 178.090 176.300 -0.045 0.000 1.077 69 R CA -0.005 56.064 56.100 -0.052 0.000 1.034 69 R CB 0.313 30.584 30.300 -0.048 0.000 0.993 69 R HN 0.558 nan 8.270 nan 0.000 0.459 70 S N 1.770 117.448 115.700 -0.036 0.000 2.382 70 S HA -0.123 4.348 4.470 0.002 0.000 0.228 70 S C 1.989 176.573 174.600 -0.027 0.000 1.027 70 S CA 1.000 59.181 58.200 -0.032 0.000 0.991 70 S CB -0.293 62.892 63.200 -0.025 0.000 0.823 70 S HN 0.802 nan 8.310 nan 0.000 0.469 71 G N 1.937 110.726 108.800 -0.019 0.000 2.418 71 G HA2 -0.043 3.918 3.960 0.002 0.000 0.217 71 G HA3 -0.043 3.918 3.960 0.002 0.000 0.217 71 G C 1.474 176.368 174.900 -0.010 0.000 1.158 71 G CA 0.967 46.064 45.100 -0.005 0.000 0.771 71 G HN 0.519 nan 8.290 nan 0.000 0.545 72 L N 0.636 121.842 121.223 -0.028 0.000 2.109 72 L HA -0.030 4.311 4.340 0.002 0.000 0.207 72 L C 3.177 179.978 176.870 -0.116 0.000 1.086 72 L CA 0.991 55.785 54.840 -0.078 0.000 0.760 72 L CB -0.393 41.605 42.059 -0.103 0.000 0.910 72 L HN 0.160 nan 8.230 nan 0.000 0.437 73 S N 0.412 116.060 115.700 -0.087 0.000 2.370 73 S HA -0.150 4.321 4.470 0.002 0.000 0.226 73 S C 1.946 176.508 174.600 -0.064 0.000 1.033 73 S CA 1.255 59.407 58.200 -0.080 0.000 1.011 73 S CB -0.336 62.828 63.200 -0.060 0.000 0.852 73 S HN 0.312 nan 8.310 nan 0.000 0.457 74 L N 0.657 121.854 121.223 -0.045 0.000 2.275 74 L HA -0.018 4.323 4.340 0.002 0.000 0.215 74 L C 1.968 178.821 176.870 -0.029 0.000 1.119 74 L CA 1.005 55.828 54.840 -0.030 0.000 0.790 74 L CB -0.309 41.740 42.059 -0.016 0.000 0.919 74 L HN 0.211 nan 8.230 nan 0.000 0.443 75 K N -0.221 120.154 120.400 -0.042 0.000 2.444 75 K HA 0.152 4.472 4.320 0.002 0.000 0.193 75 K C 1.146 177.701 176.600 -0.074 0.000 1.024 75 K CA 0.535 56.800 56.287 -0.036 0.000 1.077 75 K CB 0.425 32.919 32.500 -0.011 0.000 0.833 75 K HN 0.335 nan 8.250 nan 0.000 0.517 76 G N 1.476 110.221 108.800 -0.091 0.000 2.141 76 G HA2 -0.181 3.780 3.960 0.002 0.000 0.231 76 G HA3 -0.181 3.780 3.960 0.002 0.000 0.231 76 G C -0.065 174.741 174.900 -0.157 0.000 0.984 76 G CA -0.426 44.616 45.100 -0.098 0.000 0.660 76 G HN 0.122 nan 8.290 nan 0.000 0.525 77 I N 2.038 122.467 120.570 -0.234 0.000 2.312 77 I HA 0.429 4.600 4.170 0.002 0.000 0.291 77 I C -0.231 175.766 176.117 -0.200 0.000 1.031 77 I CA -0.870 60.241 61.300 -0.315 0.000 1.293 77 I CB 0.745 38.389 38.000 -0.594 0.000 1.403 77 I HN -0.005 nan 8.210 nan 0.000 0.484 78 D N 5.960 126.268 120.400 -0.154 0.000 2.392 78 D HA 0.515 5.156 4.640 0.002 0.000 0.246 78 D C -0.084 176.158 176.300 -0.097 0.000 1.013 78 D CA -0.364 53.572 54.000 -0.106 0.000 0.993 78 D CB 2.627 43.380 40.800 -0.079 0.000 1.219 78 D HN 0.112 nan 8.370 nan 0.000 0.538 79 I N 1.015 121.541 120.570 -0.073 0.000 2.339 79 I HA 0.338 4.509 4.170 0.002 0.000 0.290 79 I C 0.919 177.006 176.117 -0.050 0.000 0.994 79 I CA -0.495 60.767 61.300 -0.063 0.000 1.191 79 I CB 0.769 38.737 38.000 -0.054 0.000 1.343 79 I HN 0.225 nan 8.210 nan 0.000 0.458 80 G N 3.118 111.888 108.800 -0.050 0.000 2.451 80 G HA2 0.538 4.499 3.960 0.002 0.000 0.303 80 G HA3 0.538 4.499 3.960 0.002 0.000 0.303 80 G C 0.606 175.482 174.900 -0.041 0.000 1.166 80 G CA 0.224 45.298 45.100 -0.043 0.000 0.884 80 G HN 0.962 nan 8.290 nan 0.000 0.514 81 G N 0.353 109.130 108.800 -0.038 0.000 2.660 81 G HA2 0.206 4.167 3.960 0.002 0.000 0.321 81 G HA3 0.206 4.167 3.960 0.002 0.000 0.321 81 G C 1.409 176.292 174.900 -0.027 0.000 1.246 81 G CA 1.947 47.022 45.100 -0.041 0.000 1.000 81 G HN 2.655 nan 8.290 nan 0.000 0.550 82 G N -3.189 105.593 108.800 -0.030 0.000 2.163 82 G HA2 0.109 4.070 3.960 0.002 0.000 0.213 82 G HA3 0.109 4.070 3.960 0.002 0.000 0.213 82 G C 0.249 175.179 174.900 0.051 0.000 0.991 82 G CA 0.723 45.821 45.100 -0.004 0.000 0.653 82 G HN 1.823 nan 8.290 nan 0.000 0.518 83 V N 3.223 123.153 119.914 0.026 0.000 2.334 83 V HA 0.422 4.543 4.120 0.002 0.000 0.267 83 V C 0.412 176.527 176.094 0.035 0.000 1.040 83 V CA -0.681 61.667 62.300 0.080 0.000 0.866 83 V CB 1.087 32.850 31.823 -0.099 0.000 1.019 83 V HN 0.275 nan 8.190 nan 0.000 0.468 84 I N 5.764 126.416 120.570 0.137 0.000 2.287 84 I HA 0.276 4.447 4.170 0.002 0.000 0.290 84 I C 0.583 176.805 176.117 0.174 0.000 1.069 84 I CA -0.597 60.747 61.300 0.073 0.000 1.237 84 I CB 0.716 38.761 38.000 0.075 0.000 1.418 84 I HN 0.636 nan 8.210 nan 0.000 0.481 85 D N 5.675 126.145 120.400 0.117 0.000 2.357 85 D HA -0.007 4.634 4.640 0.002 0.000 0.242 85 D C 0.847 177.258 176.300 0.186 0.000 1.153 85 D CA -0.343 53.748 54.000 0.151 0.000 0.918 85 D CB 1.483 42.322 40.800 0.065 0.000 1.181 85 D HN 0.662 nan 8.370 nan 0.000 0.435 86 E N 0.188 120.495 120.200 0.178 0.000 2.338 86 E HA -0.198 4.153 4.350 0.002 0.000 0.197 86 E C 0.312 176.975 176.600 0.104 0.000 1.007 86 E CA 0.712 57.200 56.400 0.147 0.000 0.849 86 E CB -0.087 29.696 29.700 0.138 0.000 0.774 86 E HN 0.302 nan 8.360 nan 0.000 0.506 87 D N 0.013 120.470 120.400 0.094 0.000 2.347 87 D HA -0.047 4.594 4.640 0.002 0.000 0.213 87 D C -0.506 175.872 176.300 0.130 0.000 0.985 87 D CA 0.345 54.389 54.000 0.074 0.000 0.879 87 D CB -0.100 40.722 40.800 0.036 0.000 0.919 87 D HN 0.201 nan 8.370 nan 0.000 0.526 88 Y N 0.997 121.313 120.300 0.027 0.000 2.402 88 Y HA 0.187 4.737 4.550 0.001 0.000 0.333 88 Y C 1.044 176.966 175.900 0.037 0.000 1.076 88 Y CA -0.079 58.039 58.100 0.030 0.000 1.299 88 Y CB 0.625 39.107 38.460 0.036 0.000 1.197 88 Y HN -0.358 nan 8.280 nan 0.000 0.517 89 R N 2.846 123.072 120.500 -0.456 0.000 2.509 89 R HA 0.323 4.663 4.340 0.002 0.000 0.297 89 R C 0.566 176.535 176.300 -0.551 0.000 0.951 89 R CA 0.261 56.139 56.100 -0.369 0.000 1.103 89 R CB 0.403 30.601 30.300 -0.170 0.000 1.283 89 R HN 0.858 nan 8.270 nan 0.000 0.534 90 G N -0.524 107.543 108.800 -1.221 0.000 2.525 90 G HA2 0.012 3.973 3.960 0.002 0.000 0.287 90 G HA3 0.012 3.973 3.960 0.002 0.000 0.287 90 G C -0.681 173.972 174.900 -0.412 0.000 1.350 90 G CA -0.544 44.097 45.100 -0.765 0.000 1.039 90 G HN 0.159 nan 8.290 nan 0.000 0.513 91 N N 0.031 118.724 118.700 -0.011 0.000 2.438 91 N HA 0.009 4.750 4.740 0.002 0.000 0.267 91 N C 0.236 175.928 175.510 0.304 0.000 1.222 91 N CA -0.041 53.093 53.050 0.140 0.000 0.930 91 N CB 0.167 38.742 38.487 0.146 0.000 1.083 91 N HN 0.243 nan 8.380 nan 0.000 0.476 92 I N 2.328 123.062 120.570 0.273 0.000 2.505 92 I HA 0.094 4.265 4.170 0.002 0.000 0.287 92 I C 1.289 177.500 176.117 0.156 0.000 1.104 92 I CA -0.119 61.337 61.300 0.261 0.000 1.387 92 I CB 0.511 38.618 38.000 0.178 0.000 1.404 92 I HN 0.407 nan 8.210 nan 0.000 0.528 93 G N 5.736 114.601 108.800 0.108 0.000 2.415 93 G HA2 0.560 4.521 3.960 0.002 0.000 0.327 93 G HA3 0.560 4.521 3.960 0.002 0.000 0.327 93 G C -0.844 174.058 174.900 0.004 0.000 1.182 93 G CA -0.367 44.767 45.100 0.057 0.000 0.924 93 G HN 0.342 nan 8.290 nan 0.000 0.470 94 V N 3.659 123.565 119.914 -0.014 0.000 2.350 94 V HA 0.258 4.378 4.120 0.002 0.000 0.276 94 V C 0.229 176.283 176.094 -0.067 0.000 1.028 94 V CA -0.515 61.761 62.300 -0.040 0.000 0.860 94 V CB 1.177 32.978 31.823 -0.037 0.000 0.990 94 V HN 0.618 nan 8.190 nan 0.000 0.453 95 I N 6.488 127.020 120.570 -0.063 0.000 2.329 95 I HA 0.205 4.376 4.170 0.002 0.000 0.295 95 I C -0.052 176.021 176.117 -0.073 0.000 1.109 95 I CA 0.193 61.451 61.300 -0.069 0.000 1.297 95 I CB 0.178 38.144 38.000 -0.057 0.000 1.433 95 I HN 0.367 nan 8.210 nan 0.000 0.509 96 L N 7.613 128.786 121.223 -0.084 0.000 2.281 96 L HA 0.449 4.790 4.340 0.002 0.000 0.285 96 L C -0.123 176.699 176.870 -0.081 0.000 1.074 96 L CA -0.378 54.409 54.840 -0.088 0.000 0.817 96 L CB 0.924 42.942 42.059 -0.069 0.000 1.168 96 L HN 0.496 nan 8.230 nan 0.000 0.434 97 I N 3.493 124.005 120.570 -0.096 0.000 2.330 97 I HA 0.166 4.337 4.170 0.002 0.000 0.289 97 I C 0.147 176.200 176.117 -0.107 0.000 1.001 97 I CA -0.418 60.834 61.300 -0.079 0.000 1.193 97 I CB 1.273 39.233 38.000 -0.067 0.000 1.345 97 I HN 0.490 nan 8.210 nan 0.000 0.461 98 N N 5.977 124.633 118.700 -0.074 0.000 2.555 98 N HA 0.107 4.848 4.740 0.002 0.000 0.244 98 N C 0.083 175.562 175.510 -0.052 0.000 1.114 98 N CA 0.097 53.100 53.050 -0.078 0.000 0.963 98 N CB 0.171 38.660 38.487 0.003 0.000 1.276 98 N HN 0.411 nan 8.380 nan 0.000 0.510 99 N N 1.196 119.852 118.700 -0.073 0.000 2.276 99 N HA 0.115 4.856 4.740 0.002 0.000 0.212 99 N C 0.651 176.137 175.510 -0.039 0.000 1.127 99 N CA -0.078 52.943 53.050 -0.048 0.000 0.834 99 N CB 0.549 39.006 38.487 -0.051 0.000 1.014 99 N HN 0.508 nan 8.380 nan 0.000 0.491 100 G N 0.201 108.978 108.800 -0.039 0.000 2.563 100 G HA2 0.147 4.108 3.960 0.002 0.000 0.283 100 G HA3 0.147 4.108 3.960 0.002 0.000 0.283 100 G C 0.878 175.783 174.900 0.009 0.000 1.309 100 G CA -0.217 44.874 45.100 -0.014 0.000 1.022 100 G HN -0.026 nan 8.290 nan 0.000 0.501 101 K N -1.135 119.277 120.400 0.020 0.000 2.354 101 K HA 0.132 4.453 4.320 0.002 0.000 0.194 101 K C 0.769 177.390 176.600 0.035 0.000 1.038 101 K CA 0.086 56.387 56.287 0.023 0.000 1.052 101 K CB -0.070 32.441 32.500 0.018 0.000 0.861 101 K HN 0.558 nan 8.250 nan 0.000 0.535 102 C N -0.207 119.125 119.300 0.052 0.000 2.719 102 C HA 0.593 5.054 4.460 0.002 0.000 0.327 102 C C 0.500 175.545 174.990 0.092 0.000 1.238 102 C CA -0.872 58.183 59.018 0.062 0.000 1.727 102 C CB 0.972 28.749 27.740 0.061 0.000 2.256 102 C HN 0.187 nan 8.230 nan 0.000 0.489 103 T N 2.295 116.898 114.554 0.082 0.000 2.902 103 T HA 0.244 4.595 4.350 0.002 0.000 0.301 103 T C -0.732 174.056 174.700 0.147 0.000 1.012 103 T CA 0.713 62.873 62.100 0.099 0.000 1.151 103 T CB -0.254 68.650 68.868 0.060 0.000 0.946 103 T HN 0.573 nan 8.240 nan 0.000 0.542 104 F N 4.503 124.468 119.950 0.024 0.000 2.404 104 F HA 0.394 4.922 4.527 0.002 0.000 0.354 104 F C 0.038 175.864 175.800 0.043 0.000 1.122 104 F CA -1.195 56.822 58.000 0.027 0.000 1.080 104 F CB 0.714 39.725 39.000 0.018 0.000 1.131 104 F HN 0.384 nan 8.300 nan 0.000 0.471 105 N N 5.152 123.507 118.700 -0.574 0.000 2.438 105 N HA 0.385 5.126 4.740 0.002 0.000 0.282 105 N C -1.264 173.931 175.510 -0.526 0.000 1.037 105 N CA -0.366 52.456 53.050 -0.380 0.000 0.942 105 N CB 2.249 40.600 38.487 -0.226 0.000 1.136 105 N HN 0.307 nan 8.380 nan 0.000 0.481 106 V N 2.944 122.766 119.914 -0.153 0.000 2.378 106 V HA 0.328 4.449 4.120 0.002 0.000 0.288 106 V C -0.087 176.047 176.094 0.066 0.000 1.016 106 V CA -0.919 61.379 62.300 -0.004 0.000 0.840 106 V CB 1.145 33.095 31.823 0.213 0.000 0.994 106 V HN 0.531 nan 8.190 nan 0.000 0.431 107 N N 1.973 120.691 118.700 0.030 0.000 2.466 107 N HA 0.369 5.110 4.740 0.002 0.000 0.294 107 N C 0.058 175.610 175.510 0.070 0.000 1.129 107 N CA -0.449 52.622 53.050 0.035 0.000 0.931 107 N CB 1.535 40.022 38.487 0.001 0.000 1.193 107 N HN 0.559 nan 8.380 nan 0.000 0.500 108 T N 0.585 115.164 114.554 0.041 0.000 2.871 108 T HA 0.290 4.641 4.350 0.002 0.000 0.296 108 T C 1.322 176.039 174.700 0.028 0.000 0.998 108 T CA 1.096 63.209 62.100 0.021 0.000 1.162 108 T CB 0.095 68.936 68.868 -0.044 0.000 0.947 108 T HN 0.752 nan 8.240 nan 0.000 0.536 109 G N 3.357 112.194 108.800 0.062 0.000 2.194 109 G HA2 -0.201 3.760 3.960 0.002 0.000 0.236 109 G HA3 -0.201 3.760 3.960 0.002 0.000 0.236 109 G C -0.154 174.873 174.900 0.211 0.000 0.987 109 G CA -0.372 44.770 45.100 0.070 0.000 0.635 109 G HN 0.677 nan 8.290 nan 0.000 0.520 110 D N 0.514 121.028 120.400 0.190 0.000 2.424 110 D HA 0.371 5.012 4.640 0.002 0.000 0.244 110 D C 0.909 177.342 176.300 0.221 0.000 1.134 110 D CA -0.071 54.043 54.000 0.189 0.000 0.881 110 D CB 0.627 41.499 40.800 0.120 0.000 1.191 110 D HN 0.413 nan 8.370 nan 0.000 0.445 111 R N 2.375 122.959 120.500 0.140 0.000 2.370 111 R HA 0.174 4.515 4.340 0.002 0.000 0.309 111 R C 1.061 177.329 176.300 -0.053 0.000 1.059 111 R CA 0.023 56.044 56.100 -0.132 0.000 0.981 111 R CB 0.121 30.331 30.300 -0.150 0.000 0.972 111 R HN 0.588 nan 8.270 nan 0.000 0.437 112 I N 0.525 121.038 120.570 -0.095 0.000 4.312 112 I HA 0.502 4.673 4.170 0.002 0.000 0.324 112 I C 0.216 176.299 176.117 -0.057 0.000 1.298 112 I CA -0.247 61.044 61.300 -0.014 0.000 1.231 112 I CB 0.784 38.802 38.000 0.029 0.000 1.152 112 I HN 0.502 nan 8.210 nan 0.000 0.421 113 A N 1.624 124.379 122.820 -0.109 0.000 2.511 113 A HA 0.655 4.976 4.320 0.002 0.000 0.293 113 A C -1.757 175.754 177.584 -0.122 0.000 1.098 113 A CA -0.635 51.343 52.037 -0.098 0.000 0.643 113 A CB 0.897 19.850 19.000 -0.078 0.000 1.302 113 A HN 0.358 nan 8.150 nan 0.000 0.446 114 Q N 0.145 119.888 119.800 -0.095 0.000 2.337 114 Q HA 0.733 5.074 4.340 0.002 0.000 0.270 114 Q C -1.605 174.348 176.000 -0.077 0.000 1.043 114 Q CA -0.782 54.972 55.803 -0.082 0.000 0.794 114 Q CB 2.057 30.751 28.738 -0.072 0.000 1.281 114 Q HN 0.778 nan 8.270 nan 0.000 0.446 115 L N 3.977 125.161 121.223 -0.064 0.000 2.265 115 L HA 0.511 4.852 4.340 0.002 0.000 0.288 115 L C -1.338 175.437 176.870 -0.158 0.000 1.058 115 L CA -0.311 54.434 54.840 -0.157 0.000 0.809 115 L CB 0.857 42.779 42.059 -0.229 0.000 1.179 115 L HN 0.722 nan 8.230 nan 0.000 0.429 116 I N 5.554 125.982 120.570 -0.238 0.000 2.378 116 I HA 0.209 4.380 4.170 0.002 0.000 0.291 116 I C -1.012 174.912 176.117 -0.322 0.000 0.992 116 I CA -0.689 60.511 61.300 -0.166 0.000 1.154 116 I CB 1.107 39.043 38.000 -0.107 0.000 1.315 116 I HN 0.477 nan 8.210 nan 0.000 0.448 117 Y N 5.343 125.619 120.300 -0.041 0.000 2.613 117 Y HA 0.212 4.763 4.550 0.002 0.000 0.354 117 Y C 0.386 176.222 175.900 -0.106 0.000 1.063 117 Y CA -0.298 57.752 58.100 -0.084 0.000 1.384 117 Y CB 0.080 38.523 38.460 -0.028 0.000 1.199 117 Y HN 0.441 nan 8.280 nan 0.000 0.517 118 Q N 3.909 123.618 119.800 -0.152 0.000 2.278 118 Q HA 0.382 4.723 4.340 0.002 0.000 0.257 118 Q C -0.245 175.753 176.000 -0.003 0.000 0.928 118 Q CA -0.774 54.944 55.803 -0.143 0.000 0.932 118 Q CB 1.607 30.127 28.738 -0.364 0.000 1.221 118 Q HN 0.586 nan 8.270 nan 0.000 0.434 119 R N 2.933 123.462 120.500 0.048 0.000 2.389 119 R HA 0.418 4.759 4.340 0.002 0.000 0.295 119 R C 0.216 176.573 176.300 0.094 0.000 1.075 119 R CA 0.090 56.236 56.100 0.076 0.000 1.005 119 R CB 0.252 30.582 30.300 0.050 0.000 0.987 119 R HN 0.608 nan 8.270 nan 0.000 0.452 120 I N -1.285 119.340 120.570 0.092 0.000 3.264 120 I HA 0.531 4.702 4.170 0.002 0.000 0.315 120 I C -1.498 174.617 176.117 -0.003 0.000 1.154 120 I CA -1.334 60.014 61.300 0.081 0.000 0.962 120 I CB 2.065 40.151 38.000 0.144 0.000 1.265 120 I HN 0.394 nan 8.210 nan 0.000 0.463 121 Y N 2.117 122.327 120.300 -0.151 0.000 2.409 121 Y HA 0.589 5.140 4.550 0.001 0.000 0.343 121 Y C -1.862 174.009 175.900 -0.048 0.000 0.973 121 Y CA -1.678 56.329 58.100 -0.154 0.000 1.064 121 Y CB 1.739 40.160 38.460 -0.065 0.000 1.207 121 Y HN 0.421 nan 8.280 nan 0.000 0.452 122 Y N 6.484 126.708 120.300 -0.126 0.000 2.915 122 Y HA 0.394 4.944 4.550 0.001 0.000 0.350 122 Y C -2.186 173.421 175.900 -0.489 0.000 1.061 122 Y CA -3.361 54.613 58.100 -0.210 0.000 1.179 122 Y CB -0.447 38.053 38.460 0.068 0.000 1.180 122 Y HN 0.417 nan 8.280 nan 0.000 0.605 123 P HA 0.119 nan 4.420 nan 0.000 0.274 123 P C -0.273 176.921 177.300 -0.176 0.000 1.231 123 P CA -0.309 62.450 63.100 -0.568 0.000 0.790 123 P CB 1.543 32.910 31.700 -0.555 0.000 0.951 124 E N 1.188 121.344 120.200 -0.073 0.000 2.338 124 E HA 0.240 4.591 4.350 0.002 0.000 0.272 124 E C -0.219 176.367 176.600 -0.024 0.000 1.029 124 E CA -0.453 55.930 56.400 -0.028 0.000 0.872 124 E CB 0.634 30.335 29.700 0.003 0.000 1.015 124 E HN 0.378 nan 8.360 nan 0.000 0.417 125 L N 2.547 123.757 121.223 -0.022 0.000 2.307 125 L HA 0.333 4.674 4.340 0.002 0.000 0.282 125 L C 0.274 177.142 176.870 -0.003 0.000 1.051 125 L CA -0.239 54.594 54.840 -0.012 0.000 0.804 125 L CB 0.910 42.959 42.059 -0.016 0.000 1.197 125 L HN 0.551 nan 8.230 nan 0.000 0.431 126 E N 3.270 123.472 120.200 0.003 0.000 2.244 126 E HA 0.153 4.504 4.350 0.002 0.000 0.260 126 E C -1.010 175.593 176.600 0.005 0.000 0.884 126 E CA -0.585 55.818 56.400 0.005 0.000 0.777 126 E CB 1.713 31.419 29.700 0.010 0.000 1.197 126 E HN 0.571 nan 8.360 nan 0.000 0.416 127 E N 3.653 123.855 120.200 0.003 0.000 2.344 127 E HA 0.192 4.543 4.350 0.002 0.000 0.270 127 E C -0.426 176.177 176.600 0.004 0.000 1.021 127 E CA -0.361 56.041 56.400 0.003 0.000 0.887 127 E CB 0.910 30.610 29.700 0.000 0.000 0.997 127 E HN 0.367 nan 8.360 nan 0.000 0.429 128 V N 1.249 121.166 119.914 0.005 0.000 3.113 128 V HA 0.261 4.382 4.120 0.002 0.000 0.316 128 V C 0.821 176.917 176.094 0.004 0.000 1.125 128 V CA -0.645 61.658 62.300 0.005 0.000 1.026 128 V CB 1.782 33.609 31.823 0.007 0.000 1.080 128 V HN 0.801 nan 8.190 nan 0.000 0.444 129 Q N 1.143 120.945 119.800 0.004 0.000 2.083 129 Q HA 0.123 4.464 4.340 0.002 0.000 0.198 129 Q C 0.689 176.691 176.000 0.004 0.000 0.969 129 Q CA 1.649 57.454 55.803 0.003 0.000 0.838 129 Q CB 0.226 28.966 28.738 0.003 0.000 0.900 129 Q HN 1.028 nan 8.270 nan 0.000 0.436 130 S N -1.339 114.364 115.700 0.004 0.000 2.550 130 S HA 0.535 5.006 4.470 0.002 0.000 0.270 130 S C -0.708 173.896 174.600 0.006 0.000 1.145 130 S CA -1.026 57.176 58.200 0.005 0.000 0.852 130 S CB 1.137 64.339 63.200 0.004 0.000 1.119 130 S HN 0.105 nan 8.310 nan 0.000 0.465 131 L N 0.000 121.227 121.223 0.006 0.000 2.949 131 L HA 0.000 4.341 4.340 0.002 0.000 0.249 131 L CA 0.000 54.845 54.840 0.008 0.000 0.813 131 L CB 0.000 42.064 42.059 0.009 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502