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 1pxw_1_B DATA FIRST_RESID 9 DATA SEQUENCE PSYVKFEVPK ELAEKALQAV EIARDTGKIR KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVDPEEIV AHLPPLCEEK EIPYIYVPSK KELGAAAGIE VAAASVAIIE DATA SEQUENCE PGKARDLVEE IAMKVRELMK 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.034 177.300 -0.443 0.000 1.155 9 P CA 0.000 62.833 63.100 -0.445 0.000 0.800 9 P CB 0.000 31.264 31.700 -0.727 0.000 0.726 10 S N -0.708 114.834 115.700 -0.263 0.000 2.489 10 S HA -0.072 4.397 4.470 -0.000 0.000 0.228 10 S C 1.367 175.901 174.600 -0.110 0.000 0.995 10 S CA 1.017 59.129 58.200 -0.148 0.000 0.934 10 S CB -0.398 62.779 63.200 -0.038 0.000 0.771 10 S HN 0.524 nan 8.310 nan 0.000 0.522 11 Y N 0.465 120.728 120.300 -0.062 0.000 2.578 11 Y HA 0.483 5.033 4.550 0.000 0.000 0.297 11 Y C 0.111 175.963 175.900 -0.080 0.000 1.176 11 Y CA -0.601 57.482 58.100 -0.028 0.000 1.315 11 Y CB -0.789 37.678 38.460 0.011 0.000 1.031 11 Y HN -0.023 nan 8.280 nan 0.000 0.524 12 V N 3.315 122.921 119.914 -0.513 0.000 2.334 12 V HA 0.163 4.283 4.120 -0.000 0.000 0.267 12 V C 0.586 176.389 176.094 -0.485 0.000 1.040 12 V CA -0.731 61.000 62.300 -0.948 0.000 0.866 12 V CB 1.148 32.342 31.823 -1.049 0.000 1.019 12 V HN 0.215 nan 8.190 nan 0.000 0.468 13 K N 4.092 124.341 120.400 -0.252 0.000 2.243 13 K HA 0.184 4.504 4.320 -0.000 0.000 0.201 13 K C 0.170 176.827 176.600 0.096 0.000 1.051 13 K CA 0.865 57.168 56.287 0.027 0.000 0.970 13 K CB 0.059 32.748 32.500 0.315 0.000 0.755 13 K HN 0.682 nan 8.250 nan 0.000 0.465 14 F N -0.858 119.149 119.950 0.095 0.000 2.662 14 F HA 0.492 5.019 4.527 -0.000 0.000 0.312 14 F C -0.595 175.220 175.800 0.024 0.000 1.113 14 F CA -1.756 56.281 58.000 0.061 0.000 0.951 14 F CB 0.981 40.036 39.000 0.093 0.000 1.344 14 F HN -0.232 nan 8.300 nan 0.000 0.462 15 E N 1.480 121.845 120.200 0.275 0.000 2.229 15 E HA 0.518 4.868 4.350 -0.000 0.000 0.283 15 E C -1.515 175.237 176.600 0.253 0.000 1.030 15 E CA -0.631 55.864 56.400 0.158 0.000 0.836 15 E CB 1.378 31.128 29.700 0.084 0.000 1.068 15 E HN 0.612 nan 8.360 nan 0.000 0.401 16 V N 6.978 127.017 119.914 0.208 0.000 2.370 16 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 16 V C -2.036 174.129 176.094 0.118 0.000 1.029 16 V CA -1.781 60.649 62.300 0.216 0.000 0.870 16 V CB 1.064 33.039 31.823 0.253 0.000 0.984 16 V HN 0.785 nan 8.190 nan 0.000 0.451 17 P HA 0.106 nan 4.420 nan 0.000 0.268 17 P C 0.838 178.171 177.300 0.055 0.000 1.205 17 P CA -0.207 62.927 63.100 0.057 0.000 0.771 17 P CB 0.668 32.394 31.700 0.043 0.000 0.858 18 K N 2.273 122.698 120.400 0.041 0.000 2.160 18 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 18 K C 1.085 177.706 176.600 0.036 0.000 1.047 18 K CA 1.757 58.067 56.287 0.038 0.000 0.930 18 K CB 0.065 32.581 32.500 0.027 0.000 0.720 18 K HN 0.380 nan 8.250 nan 0.000 0.450 19 E N 0.655 120.873 120.200 0.031 0.000 2.110 19 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 19 E C 1.766 178.384 176.600 0.030 0.000 0.988 19 E CA 0.959 57.375 56.400 0.026 0.000 0.804 19 E CB -0.188 29.524 29.700 0.019 0.000 0.745 19 E HN 0.212 nan 8.360 nan 0.000 0.458 20 L N 0.260 121.505 121.223 0.038 0.000 2.179 20 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 20 L C 2.011 178.914 176.870 0.054 0.000 1.096 20 L CA 1.454 56.320 54.840 0.042 0.000 0.779 20 L CB -0.557 41.532 42.059 0.050 0.000 0.922 20 L HN 0.112 nan 8.230 nan 0.000 0.443 21 A N -0.912 121.946 122.820 0.064 0.000 1.930 21 A HA -0.128 4.191 4.320 -0.000 0.000 0.217 21 A C 2.142 179.757 177.584 0.051 0.000 1.175 21 A CA 1.411 53.490 52.037 0.070 0.000 0.627 21 A CB -0.443 18.602 19.000 0.074 0.000 0.815 21 A HN 0.455 nan 8.150 nan 0.000 0.443 22 E N 0.331 120.555 120.200 0.040 0.000 2.106 22 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 22 E C 1.919 178.535 176.600 0.027 0.000 0.984 22 E CA 1.189 57.607 56.400 0.031 0.000 0.806 22 E CB -0.289 29.426 29.700 0.025 0.000 0.750 22 E HN 0.650 nan 8.360 nan 0.000 0.458 23 K N 0.544 120.959 120.400 0.026 0.000 2.097 23 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 23 K C 2.125 178.739 176.600 0.022 0.000 1.049 23 K CA 1.146 57.445 56.287 0.021 0.000 0.933 23 K CB -0.106 32.405 32.500 0.018 0.000 0.717 23 K HN 0.038 nan 8.250 nan 0.000 0.442 24 A N 1.308 124.146 122.820 0.030 0.000 1.902 24 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 24 A C 2.086 179.686 177.584 0.028 0.000 1.181 24 A CA 1.203 53.258 52.037 0.031 0.000 0.623 24 A CB -0.590 18.436 19.000 0.044 0.000 0.818 24 A HN 0.154 nan 8.150 nan 0.000 0.443 25 L N -0.861 120.380 121.223 0.030 0.000 2.083 25 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 25 L C 2.884 179.766 176.870 0.020 0.000 1.083 25 L CA 1.787 56.643 54.840 0.026 0.000 0.752 25 L CB -0.525 41.551 42.059 0.028 0.000 0.899 25 L HN 0.617 nan 8.230 nan 0.000 0.433 26 Q N 0.252 120.063 119.800 0.018 0.000 2.079 26 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 26 Q C 2.295 178.302 176.000 0.012 0.000 0.974 26 Q CA 1.685 57.496 55.803 0.014 0.000 0.840 26 Q CB -0.051 28.695 28.738 0.013 0.000 0.898 26 Q HN 0.490 nan 8.270 nan 0.000 0.430 27 A N -0.058 122.770 122.820 0.013 0.000 1.933 27 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 27 A C 2.187 179.777 177.584 0.011 0.000 1.175 27 A CA 1.393 53.436 52.037 0.011 0.000 0.628 27 A CB -0.623 18.384 19.000 0.011 0.000 0.814 27 A HN 0.312 nan 8.150 nan 0.000 0.444 28 V N -0.081 119.841 119.914 0.013 0.000 2.358 28 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 28 V C 2.525 178.626 176.094 0.010 0.000 1.047 28 V CA 2.312 64.620 62.300 0.012 0.000 1.035 28 V CB -0.544 31.288 31.823 0.015 0.000 0.658 28 V HN 0.801 nan 8.190 nan 0.000 0.452 29 E N 0.027 120.233 120.200 0.011 0.000 2.072 29 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 29 E C 2.206 178.810 176.600 0.007 0.000 0.985 29 E CA 1.415 57.821 56.400 0.009 0.000 0.801 29 E CB -0.125 29.581 29.700 0.010 0.000 0.750 29 E HN 0.601 nan 8.360 nan 0.000 0.452 30 I N 0.941 121.515 120.570 0.007 0.000 2.315 30 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 30 I C 2.552 178.672 176.117 0.005 0.000 1.117 30 I CA 0.878 62.181 61.300 0.006 0.000 1.404 30 I CB -0.306 37.697 38.000 0.005 0.000 1.071 30 I HN 0.187 nan 8.210 nan 0.000 0.419 31 A N 0.997 123.820 122.820 0.006 0.000 1.930 31 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 31 A C 2.428 180.014 177.584 0.004 0.000 1.175 31 A CA 1.704 53.744 52.037 0.005 0.000 0.627 31 A CB -0.609 18.394 19.000 0.005 0.000 0.815 31 A HN 0.384 nan 8.150 nan 0.000 0.443 32 R N -0.213 120.291 120.500 0.005 0.000 2.081 32 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 32 R C 1.243 177.546 176.300 0.004 0.000 1.131 32 R CA 1.992 58.095 56.100 0.005 0.000 0.960 32 R CB -0.320 29.983 30.300 0.005 0.000 0.856 32 R HN 0.436 nan 8.270 nan 0.000 0.436 33 D N -0.675 119.728 120.400 0.004 0.000 2.123 33 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 33 D C 1.671 177.973 176.300 0.003 0.000 0.976 33 D CA 2.039 56.041 54.000 0.004 0.000 0.831 33 D CB -0.019 40.783 40.800 0.004 0.000 0.974 33 D HN 0.488 nan 8.370 nan 0.000 0.469 34 T N -3.318 111.238 114.554 0.003 0.000 3.010 34 T HA 0.428 4.777 4.350 -0.000 0.000 0.257 34 T C 1.035 175.736 174.700 0.002 0.000 1.020 34 T CA 0.295 62.396 62.100 0.002 0.000 0.938 34 T CB 0.957 69.826 68.868 0.002 0.000 1.049 34 T HN 0.090 nan 8.240 nan 0.000 0.522 35 G N 0.880 109.681 108.800 0.003 0.000 3.364 35 G HA2 0.673 4.633 3.960 -0.000 0.000 0.191 35 G HA3 0.673 4.633 3.960 -0.000 0.000 0.191 35 G C -1.429 173.472 174.900 0.002 0.000 1.352 35 G CA -0.867 44.234 45.100 0.002 0.000 0.758 35 G HN 0.322 nan 8.290 nan 0.000 0.730 36 K N 0.266 120.668 120.400 0.002 0.000 2.565 36 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 36 K C -1.205 175.397 176.600 0.003 0.000 0.956 36 K CA -0.376 55.912 56.287 0.002 0.000 0.809 36 K CB 2.422 34.923 32.500 0.002 0.000 1.267 36 K HN 0.631 nan 8.250 nan 0.000 0.438 37 I N -1.517 119.055 120.570 0.003 0.000 3.002 37 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 37 I C -0.946 175.172 176.117 0.002 0.000 1.087 37 I CA -1.129 60.172 61.300 0.003 0.000 1.017 37 I CB 2.011 40.013 38.000 0.004 0.000 1.226 37 I HN 0.270 nan 8.210 nan 0.000 0.443 38 R N 3.070 123.570 120.500 0.001 0.000 2.534 38 R HA 0.537 4.877 4.340 -0.000 0.000 0.301 38 R C -1.256 175.043 176.300 -0.002 0.000 0.961 38 R CA -0.812 55.288 56.100 -0.001 0.000 0.871 38 R CB 1.978 32.276 30.300 -0.003 0.000 1.170 38 R HN 0.685 nan 8.270 nan 0.000 0.446 39 K N 0.838 121.237 120.400 -0.002 0.000 2.182 39 K HA 0.677 4.997 4.320 -0.000 0.000 0.262 39 K C 0.043 176.640 176.600 -0.005 0.000 0.957 39 K CA -0.543 55.742 56.287 -0.002 0.000 0.842 39 K CB 1.983 34.483 32.500 0.000 0.000 1.099 39 K HN 0.787 nan 8.250 nan 0.000 0.438 40 G N 0.908 109.703 108.800 -0.007 0.000 2.692 40 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 40 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 40 G C 0.488 175.377 174.900 -0.018 0.000 1.243 40 G CA -0.484 44.609 45.100 -0.012 0.000 0.782 40 G HN 0.497 nan 8.290 nan 0.000 0.625 41 T N 0.599 115.138 114.554 -0.025 0.000 2.788 41 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 41 T C 2.218 176.903 174.700 -0.025 0.000 1.044 41 T CA 1.709 63.788 62.100 -0.033 0.000 1.139 41 T CB -0.260 68.581 68.868 -0.045 0.000 0.867 41 T HN 0.681 nan 8.240 nan 0.000 0.454 42 N N 0.514 119.203 118.700 -0.019 0.000 2.058 42 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 42 N C 1.762 177.265 175.510 -0.011 0.000 1.037 42 N CA 1.076 54.118 53.050 -0.014 0.000 0.848 42 N CB 0.090 38.569 38.487 -0.012 0.000 1.021 42 N HN 0.263 nan 8.380 nan 0.000 0.422 43 E N 0.080 120.274 120.200 -0.011 0.000 2.106 43 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 43 E C 1.943 178.537 176.600 -0.010 0.000 0.984 43 E CA 0.959 57.354 56.400 -0.008 0.000 0.806 43 E CB -0.517 29.179 29.700 -0.007 0.000 0.750 43 E HN 0.442 nan 8.360 nan 0.000 0.458 44 T N 0.861 115.407 114.554 -0.014 0.000 2.737 44 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 44 T C 1.971 176.660 174.700 -0.019 0.000 1.038 44 T CA 1.782 63.872 62.100 -0.017 0.000 1.144 44 T CB -0.358 68.495 68.868 -0.026 0.000 0.866 44 T HN 0.176 nan 8.240 nan 0.000 0.434 45 T N 2.065 116.607 114.554 -0.020 0.000 2.684 45 T HA -0.095 4.254 4.350 -0.000 0.000 0.267 45 T C 2.022 176.718 174.700 -0.007 0.000 1.036 45 T CA 1.166 63.257 62.100 -0.014 0.000 1.148 45 T CB -0.194 68.671 68.868 -0.004 0.000 0.863 45 T HN 0.411 nan 8.240 nan 0.000 0.436 46 K N 0.976 121.373 120.400 -0.005 0.000 2.097 46 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 46 K C 2.653 179.251 176.600 -0.003 0.000 1.049 46 K CA 1.149 57.434 56.287 -0.003 0.000 0.933 46 K CB -0.275 32.223 32.500 -0.003 0.000 0.717 46 K HN 0.290 nan 8.250 nan 0.000 0.442 47 A N 0.981 123.798 122.820 -0.005 0.000 1.933 47 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 47 A C 2.336 179.918 177.584 -0.003 0.000 1.175 47 A CA 1.315 53.350 52.037 -0.003 0.000 0.628 47 A CB -0.517 18.481 19.000 -0.003 0.000 0.814 47 A HN 0.070 nan 8.150 nan 0.000 0.444 48 V N -0.041 119.869 119.914 -0.007 0.000 2.358 48 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 48 V C 2.366 178.457 176.094 -0.004 0.000 1.047 48 V CA 2.182 64.477 62.300 -0.008 0.000 1.035 48 V CB -0.800 31.010 31.823 -0.021 0.000 0.658 48 V HN 0.633 nan 8.190 nan 0.000 0.452 49 E N -0.030 120.169 120.200 -0.002 0.000 2.110 49 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 49 E C 2.322 178.923 176.600 0.003 0.000 0.988 49 E CA 1.026 57.427 56.400 0.003 0.000 0.804 49 E CB -0.138 29.565 29.700 0.005 0.000 0.745 49 E HN 0.527 nan 8.360 nan 0.000 0.458 50 R N -0.514 119.986 120.500 0.001 0.000 2.299 50 R HA 0.047 4.387 4.340 -0.000 0.000 0.197 50 R C 1.054 177.356 176.300 0.002 0.000 0.971 50 R CA 0.513 56.614 56.100 0.002 0.000 1.030 50 R CB 0.334 30.634 30.300 0.001 0.000 0.932 50 R HN 0.221 nan 8.270 nan 0.000 0.477 51 G N 1.740 110.541 108.800 0.002 0.000 2.176 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 51 G C 0.532 175.434 174.900 0.003 0.000 1.024 51 G CA 0.516 45.618 45.100 0.003 0.000 0.755 51 G HN 0.463 nan 8.290 nan 0.000 0.507 52 Q N -0.550 119.252 119.800 0.002 0.000 2.391 52 Q HA 0.505 4.845 4.340 -0.000 0.000 0.211 52 Q C 1.591 177.594 176.000 0.003 0.000 0.908 52 Q CA 0.524 56.329 55.803 0.002 0.000 0.920 52 Q CB 0.424 29.163 28.738 0.001 0.000 1.056 52 Q HN 0.964 nan 8.270 nan 0.000 0.523 53 A N 1.802 124.624 122.820 0.004 0.000 2.491 53 A HA 0.063 4.383 4.320 -0.000 0.000 0.261 53 A C 0.729 178.319 177.584 0.010 0.000 1.101 53 A CA -0.123 51.918 52.037 0.007 0.000 0.772 53 A CB 0.330 19.334 19.000 0.007 0.000 1.043 53 A HN 0.006 nan 8.150 nan 0.000 0.501 54 K N 1.003 121.408 120.400 0.009 0.000 2.284 54 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 54 K C -0.216 176.392 176.600 0.012 0.000 1.048 54 K CA 0.558 56.850 56.287 0.008 0.000 0.987 54 K CB -0.117 32.386 32.500 0.005 0.000 0.800 54 K HN 0.613 nan 8.250 nan 0.000 0.486 55 L N -0.074 121.158 121.223 0.016 0.000 2.513 55 L HA 0.338 4.677 4.340 -0.000 0.000 0.261 55 L C -1.718 175.169 176.870 0.028 0.000 0.945 55 L CA -0.659 54.194 54.840 0.022 0.000 0.848 55 L CB 2.317 44.384 42.059 0.014 0.000 1.334 55 L HN -0.286 nan 8.230 nan 0.000 0.407 56 V N 5.589 125.531 119.914 0.048 0.000 2.459 56 V HA 0.569 4.689 4.120 -0.000 0.000 0.295 56 V C -0.485 175.628 176.094 0.032 0.000 1.029 56 V CA -0.352 61.969 62.300 0.035 0.000 0.874 56 V CB 1.700 33.541 31.823 0.030 0.000 0.985 56 V HN 0.575 nan 8.190 nan 0.000 0.438 57 I N 6.083 126.660 120.570 0.013 0.000 2.378 57 I HA 0.513 4.682 4.170 -0.000 0.000 0.291 57 I C -0.288 175.835 176.117 0.009 0.000 0.992 57 I CA 0.037 61.345 61.300 0.014 0.000 1.154 57 I CB 1.501 39.516 38.000 0.026 0.000 1.315 57 I HN 0.383 nan 8.210 nan 0.000 0.448 58 I N 5.207 125.787 120.570 0.016 0.000 2.465 58 I HA 0.653 4.823 4.170 -0.000 0.000 0.291 58 I C 0.194 176.425 176.117 0.189 0.000 1.014 58 I CA -0.891 60.448 61.300 0.064 0.000 1.093 58 I CB 1.854 39.884 38.000 0.049 0.000 1.267 58 I HN 0.627 nan 8.210 nan 0.000 0.431 59 A N 4.800 127.710 122.820 0.151 0.000 2.388 59 A HA 0.297 4.617 4.320 -0.000 0.000 0.257 59 A C 0.753 178.514 177.584 0.295 0.000 1.095 59 A CA -0.254 51.889 52.037 0.176 0.000 0.791 59 A CB 0.231 19.293 19.000 0.104 0.000 1.029 59 A HN 0.879 nan 8.150 nan 0.000 0.489 60 E N 0.694 121.034 120.200 0.235 0.000 2.442 60 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 60 E C -0.253 176.430 176.600 0.139 0.000 1.030 60 E CA 0.714 57.218 56.400 0.174 0.000 0.869 60 E CB 0.174 29.869 29.700 -0.009 0.000 0.857 60 E HN 0.819 nan 8.360 nan 0.000 0.505 61 D N 0.539 121.020 120.400 0.134 0.000 2.615 61 D HA 0.031 4.671 4.640 -0.000 0.000 0.236 61 D C 0.038 176.403 176.300 0.108 0.000 1.233 61 D CA -0.308 53.748 54.000 0.092 0.000 0.829 61 D CB -0.059 40.772 40.800 0.052 0.000 1.024 61 D HN -0.184 nan 8.370 nan 0.000 0.490 62 V N 0.762 120.777 119.914 0.169 0.000 2.614 62 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 62 V C -0.086 176.069 176.094 0.102 0.000 1.049 62 V CA -0.188 62.173 62.300 0.103 0.000 1.038 62 V CB 1.162 33.008 31.823 0.038 0.000 0.980 62 V HN 0.220 nan 8.190 nan 0.000 0.481 63 D N 4.658 125.091 120.400 0.055 0.000 2.936 63 D HA 0.555 5.195 4.640 -0.000 0.000 0.238 63 D C -2.331 173.984 176.300 0.024 0.000 1.248 63 D CA -1.072 52.955 54.000 0.046 0.000 0.903 63 D CB 2.009 42.832 40.800 0.038 0.000 1.544 63 D HN 0.438 nan 8.370 nan 0.000 0.543 64 P HA 0.231 nan 4.420 nan 0.000 0.274 64 P C 0.149 177.474 177.300 0.042 0.000 1.231 64 P CA -0.261 62.859 63.100 0.032 0.000 0.790 64 P CB 1.261 32.973 31.700 0.019 0.000 0.951 65 E N 0.548 120.803 120.200 0.091 0.000 2.160 65 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 65 E C 1.405 178.018 176.600 0.021 0.000 0.991 65 E CA 1.369 57.861 56.400 0.154 0.000 0.810 65 E CB -0.073 29.799 29.700 0.287 0.000 0.742 65 E HN 0.538 nan 8.360 nan 0.000 0.466 66 E N 0.580 120.793 120.200 0.021 0.000 2.273 66 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 66 E C 2.072 178.645 176.600 -0.046 0.000 1.002 66 E CA 1.051 57.448 56.400 -0.006 0.000 0.828 66 E CB -0.484 29.215 29.700 -0.001 0.000 0.747 66 E HN 0.568 nan 8.360 nan 0.000 0.491 67 I N -2.153 118.378 120.570 -0.064 0.000 2.394 67 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 67 I C 1.831 177.878 176.117 -0.116 0.000 1.136 67 I CA 1.141 62.397 61.300 -0.074 0.000 1.425 67 I CB -0.011 37.952 38.000 -0.060 0.000 1.079 67 I HN 0.052 nan 8.210 nan 0.000 0.425 68 V N -2.100 117.680 119.914 -0.223 0.000 3.605 68 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 68 V C 2.445 178.332 176.094 -0.346 0.000 1.386 68 V CA 0.324 62.438 62.300 -0.310 0.000 1.053 68 V CB -0.526 31.019 31.823 -0.464 0.000 0.857 68 V HN 0.319 nan 8.190 nan 0.000 0.436 69 A N 0.437 123.102 122.820 -0.258 0.000 2.076 69 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 69 A C 1.997 179.589 177.584 0.012 0.000 1.160 69 A CA 2.295 54.287 52.037 -0.075 0.000 0.653 69 A CB -0.946 18.086 19.000 0.054 0.000 0.801 69 A HN 0.770 nan 8.150 nan 0.000 0.455 70 H N -0.817 118.191 119.070 -0.104 0.000 2.548 70 H HA 0.303 4.859 4.556 -0.000 0.000 0.265 70 H C 1.555 176.811 175.328 -0.119 0.000 0.969 70 H CA 0.349 56.346 56.048 -0.084 0.000 1.155 70 H CB -0.149 29.574 29.762 -0.065 0.000 1.394 70 H HN 0.388 nan 8.280 nan 0.000 0.570 71 L N 0.409 121.520 121.223 -0.187 0.000 2.017 71 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 71 L C -0.432 176.185 176.870 -0.423 0.000 1.073 71 L CA 1.209 55.889 54.840 -0.267 0.000 0.745 71 L CB -1.243 40.675 42.059 -0.235 0.000 0.894 71 L HN 0.297 nan 8.230 nan 0.000 0.432 72 P HA -0.133 nan 4.420 nan 0.000 0.214 72 P C -1.351 175.696 177.300 -0.422 0.000 1.163 72 P CA 1.723 64.358 63.100 -0.775 0.000 0.889 72 P CB -1.009 30.415 31.700 -0.461 0.000 0.790 73 P HA -0.134 nan 4.420 nan 0.000 0.217 73 P C 1.624 178.759 177.300 -0.274 0.000 1.150 73 P CA 0.898 63.849 63.100 -0.249 0.000 0.832 73 P CB -0.411 31.114 31.700 -0.292 0.000 0.787 74 L N -0.763 120.214 121.223 -0.410 0.000 2.046 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 74 L C 2.204 178.992 176.870 -0.136 0.000 1.077 74 L CA 1.927 56.609 54.840 -0.264 0.000 0.747 74 L CB -1.217 40.690 42.059 -0.253 0.000 0.896 74 L HN 0.005 nan 8.230 nan 0.000 0.432 75 C N -0.618 118.593 119.300 -0.149 0.000 2.446 75 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 75 C C 2.555 177.570 174.990 0.042 0.000 1.275 75 C CA 0.685 59.682 59.018 -0.034 0.000 1.727 75 C CB -0.825 26.914 27.740 -0.002 0.000 2.010 75 C HN 0.562 nan 8.230 nan 0.000 0.486 76 E N 0.755 120.980 120.200 0.042 0.000 2.110 76 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 76 E C 1.992 178.616 176.600 0.040 0.000 0.988 76 E CA 1.094 57.547 56.400 0.088 0.000 0.804 76 E CB -0.200 29.558 29.700 0.097 0.000 0.745 76 E HN 0.671 nan 8.360 nan 0.000 0.458 77 E N 0.425 120.628 120.200 0.004 0.000 2.209 77 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 77 E C 1.214 177.820 176.600 0.011 0.000 0.993 77 E CA 0.854 57.256 56.400 0.004 0.000 0.819 77 E CB 0.065 29.759 29.700 -0.010 0.000 0.745 77 E HN 0.128 nan 8.360 nan 0.000 0.477 78 K N 0.129 120.537 120.400 0.013 0.000 2.413 78 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 78 K C -0.562 176.053 176.600 0.025 0.000 1.041 78 K CA -0.050 56.246 56.287 0.015 0.000 1.082 78 K CB 0.858 33.364 32.500 0.010 0.000 0.871 78 K HN -0.016 nan 8.250 nan 0.000 0.535 79 E N 1.185 121.408 120.200 0.038 0.000 2.269 79 E HA -0.228 4.122 4.350 -0.000 0.000 0.223 79 E C -0.633 175.994 176.600 0.045 0.000 1.244 79 E CA 0.528 56.955 56.400 0.045 0.000 0.713 79 E CB -1.468 28.247 29.700 0.026 0.000 1.178 79 E HN 0.415 nan 8.360 nan 0.000 0.370 80 I N 1.232 121.843 120.570 0.069 0.000 2.331 80 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 80 I C -1.932 174.253 176.117 0.114 0.000 0.998 80 I CA -2.321 59.019 61.300 0.067 0.000 1.267 80 I CB 0.936 38.968 38.000 0.055 0.000 1.386 80 I HN -0.150 nan 8.210 nan 0.000 0.476 81 P HA 0.123 nan 4.420 nan 0.000 0.271 81 P C -1.532 175.818 177.300 0.082 0.000 1.216 81 P CA 0.188 63.292 63.100 0.006 0.000 0.776 81 P CB 0.209 31.886 31.700 -0.039 0.000 0.881 82 Y N 1.176 121.476 120.300 -0.000 0.000 2.553 82 Y HA 0.849 5.399 4.550 -0.000 0.000 0.347 82 Y C -1.059 174.822 175.900 -0.031 0.000 1.019 82 Y CA -1.597 56.467 58.100 -0.059 0.000 1.032 82 Y CB 1.501 39.882 38.460 -0.131 0.000 1.284 82 Y HN 0.328 nan 8.280 nan 0.000 0.466 83 I N 1.658 122.219 120.570 -0.015 0.000 2.894 83 I HA 0.530 4.700 4.170 -0.000 0.000 0.302 83 I C -1.894 174.134 176.117 -0.148 0.000 1.188 83 I CA -1.214 60.067 61.300 -0.031 0.000 1.014 83 I CB 2.344 40.385 38.000 0.068 0.000 1.242 83 I HN 0.785 nan 8.210 nan 0.000 0.430 84 Y N 4.903 125.271 120.300 0.114 0.000 2.420 84 Y HA 0.638 5.188 4.550 -0.000 0.000 0.334 84 Y C -0.128 175.811 175.900 0.066 0.000 1.094 84 Y CA -0.725 57.416 58.100 0.069 0.000 1.126 84 Y CB 1.834 40.284 38.460 -0.017 0.000 1.217 84 Y HN 0.305 nan 8.280 nan 0.000 0.462 85 V N 0.112 120.162 119.914 0.226 0.000 2.735 85 V HA 0.471 4.591 4.120 -0.000 0.000 0.310 85 V C -2.342 173.826 176.094 0.123 0.000 1.061 85 V CA -2.432 59.951 62.300 0.139 0.000 0.913 85 V CB 2.148 34.030 31.823 0.099 0.000 1.005 85 V HN 0.581 nan 8.190 nan 0.000 0.428 86 P HA -0.072 nan 4.420 nan 0.000 0.217 86 P C 0.680 178.014 177.300 0.055 0.000 1.150 86 P CA 1.291 64.424 63.100 0.056 0.000 0.832 86 P CB 0.480 32.202 31.700 0.036 0.000 0.787 87 S N -0.498 115.235 115.700 0.055 0.000 2.519 87 S HA 0.303 4.772 4.470 -0.000 0.000 0.309 87 S C 1.178 175.807 174.600 0.049 0.000 1.100 87 S CA -0.826 57.402 58.200 0.047 0.000 1.059 87 S CB 1.170 64.390 63.200 0.034 0.000 1.008 87 S HN 0.039 nan 8.310 nan 0.000 0.478 88 K N 3.727 124.156 120.400 0.048 0.000 2.155 88 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 88 K C 1.678 178.296 176.600 0.030 0.000 1.052 88 K CA 0.845 57.157 56.287 0.041 0.000 0.948 88 K CB -0.212 32.311 32.500 0.039 0.000 0.728 88 K HN 0.427 nan 8.250 nan 0.000 0.448 89 K N 1.693 122.109 120.400 0.027 0.000 2.002 89 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 89 K C 2.051 178.663 176.600 0.021 0.000 1.048 89 K CA 1.556 57.855 56.287 0.021 0.000 0.930 89 K CB -0.024 32.487 32.500 0.018 0.000 0.714 89 K HN 0.116 nan 8.250 nan 0.000 0.438 90 E N 0.256 120.470 120.200 0.024 0.000 2.153 90 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 90 E C 1.903 178.518 176.600 0.024 0.000 0.988 90 E CA 0.801 57.215 56.400 0.023 0.000 0.811 90 E CB -0.259 29.457 29.700 0.026 0.000 0.746 90 E HN 0.242 nan 8.360 nan 0.000 0.466 91 L N 0.534 121.774 121.223 0.029 0.000 2.093 91 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 91 L C 2.123 179.005 176.870 0.020 0.000 1.085 91 L CA 2.057 56.913 54.840 0.028 0.000 0.755 91 L CB -0.856 41.223 42.059 0.034 0.000 0.904 91 L HN 0.087 nan 8.230 nan 0.000 0.435 92 G N -0.988 107.823 108.800 0.018 0.000 2.418 92 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 92 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 92 G C 1.607 176.514 174.900 0.012 0.000 1.158 92 G CA 0.774 45.882 45.100 0.013 0.000 0.771 92 G HN 0.611 nan 8.290 nan 0.000 0.545 93 A N 1.269 124.097 122.820 0.013 0.000 1.877 93 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 93 A C 2.827 180.419 177.584 0.012 0.000 1.186 93 A CA 2.359 54.403 52.037 0.012 0.000 0.620 93 A CB -0.857 18.151 19.000 0.013 0.000 0.822 93 A HN 0.812 nan 8.150 nan 0.000 0.443 94 A N -0.261 122.567 122.820 0.014 0.000 1.933 94 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 94 A C 2.332 179.923 177.584 0.012 0.000 1.175 94 A CA 1.867 53.913 52.037 0.014 0.000 0.628 94 A CB -0.864 18.146 19.000 0.017 0.000 0.814 94 A HN 1.145 nan 8.150 nan 0.000 0.444 95 A N -1.682 121.145 122.820 0.011 0.000 2.239 95 A HA 0.379 4.699 4.320 -0.000 0.000 0.209 95 A C 1.799 179.388 177.584 0.007 0.000 1.171 95 A CA 1.267 53.310 52.037 0.009 0.000 0.768 95 A CB -1.085 17.920 19.000 0.009 0.000 0.790 95 A HN 1.938 nan 8.150 nan 0.000 0.478 96 G N -0.672 108.133 108.800 0.008 0.000 2.136 96 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.242 96 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.242 96 G C 0.166 175.069 174.900 0.006 0.000 0.989 96 G CA 0.448 45.552 45.100 0.006 0.000 0.682 96 G HN 1.263 nan 8.290 nan 0.000 0.522 97 I N -4.325 116.248 120.570 0.006 0.000 3.023 97 I HA 0.881 5.051 4.170 -0.000 0.000 0.312 97 I C 0.784 176.905 176.117 0.006 0.000 1.056 97 I CA -1.376 59.928 61.300 0.005 0.000 1.033 97 I CB 1.412 39.415 38.000 0.005 0.000 1.233 97 I HN -0.176 nan 8.210 nan 0.000 0.462 98 E N 1.217 121.420 120.200 0.005 0.000 2.479 98 E HA 0.112 4.462 4.350 -0.000 0.000 0.193 98 E C 0.309 176.913 176.600 0.006 0.000 1.049 98 E CA 0.219 56.622 56.400 0.006 0.000 0.870 98 E CB 0.154 29.857 29.700 0.005 0.000 0.944 98 E HN 0.565 nan 8.360 nan 0.000 0.492 99 V N -2.993 116.924 119.914 0.006 0.000 3.204 99 V HA 0.853 4.973 4.120 -0.000 0.000 0.316 99 V C 0.363 176.462 176.094 0.008 0.000 1.160 99 V CA -1.385 60.919 62.300 0.007 0.000 1.044 99 V CB 1.246 33.072 31.823 0.005 0.000 1.136 99 V HN -0.053 nan 8.190 nan 0.000 0.455 100 A N 0.151 122.977 122.820 0.009 0.000 2.332 100 A HA 0.834 5.154 4.320 -0.000 0.000 0.258 100 A C 0.288 177.878 177.584 0.009 0.000 1.087 100 A CA 0.049 52.093 52.037 0.012 0.000 0.802 100 A CB 0.306 19.314 19.000 0.014 0.000 1.042 100 A HN 2.346 nan 8.150 nan 0.000 0.489 101 A N 0.190 123.017 122.820 0.012 0.000 2.357 101 A HA 0.629 4.948 4.320 -0.000 0.000 0.295 101 A C 0.689 178.279 177.584 0.009 0.000 1.121 101 A CA 0.121 52.162 52.037 0.007 0.000 0.742 101 A CB 0.814 19.819 19.000 0.008 0.000 1.181 101 A HN 1.968 nan 8.150 nan 0.000 0.454 102 A N 1.840 124.659 122.820 -0.001 0.000 2.015 102 A HA 0.370 4.690 4.320 -0.000 0.000 0.219 102 A C 1.180 178.757 177.584 -0.011 0.000 1.163 102 A CA 1.727 53.760 52.037 -0.007 0.000 0.646 102 A CB -0.352 18.628 19.000 -0.033 0.000 0.806 102 A HN 2.059 nan 8.150 nan 0.000 0.448 103 S N -3.315 112.376 115.700 -0.014 0.000 2.587 103 S HA 0.636 5.106 4.470 -0.000 0.000 0.269 103 S C -1.207 173.388 174.600 -0.009 0.000 1.154 103 S CA -0.472 57.719 58.200 -0.015 0.000 0.824 103 S CB 1.489 64.664 63.200 -0.043 0.000 1.118 103 S HN 0.561 nan 8.310 nan 0.000 0.462 104 V N 0.240 120.151 119.914 -0.004 0.000 3.012 104 V HA 0.897 5.017 4.120 -0.000 0.000 0.307 104 V C -0.494 175.600 176.094 -0.000 0.000 1.166 104 V CA -0.285 62.014 62.300 -0.001 0.000 0.974 104 V CB 1.966 33.793 31.823 0.007 0.000 1.040 104 V HN 1.521 nan 8.190 nan 0.000 0.428 105 A N 4.282 127.102 122.820 -0.000 0.000 2.343 105 A HA 0.880 5.199 4.320 -0.000 0.000 0.316 105 A C -0.867 176.719 177.584 0.004 0.000 1.104 105 A CA -0.512 51.526 52.037 0.002 0.000 0.768 105 A CB 0.885 19.884 19.000 -0.002 0.000 1.213 105 A HN 0.750 nan 8.150 nan 0.000 0.456 106 I N 4.184 124.758 120.570 0.007 0.000 2.304 106 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 106 I C 0.373 176.493 176.117 0.005 0.000 1.018 106 I CA -0.410 60.893 61.300 0.006 0.000 1.260 106 I CB 1.069 39.073 38.000 0.007 0.000 1.390 106 I HN 0.617 nan 8.210 nan 0.000 0.475 107 I N 3.909 124.481 120.570 0.004 0.000 2.628 107 I HA 0.110 4.280 4.170 -0.000 0.000 0.255 107 I C 0.635 176.754 176.117 0.003 0.000 1.119 107 I CA 1.106 62.408 61.300 0.003 0.000 1.448 107 I CB -0.324 37.677 38.000 0.002 0.000 1.133 107 I HN 0.494 nan 8.210 nan 0.000 0.438 108 E N 1.523 121.725 120.200 0.002 0.000 2.265 108 E HA 0.258 4.608 4.350 -0.000 0.000 0.262 108 E C -1.875 174.726 176.600 0.002 0.000 0.889 108 E CA -1.820 54.581 56.400 0.002 0.000 0.789 108 E CB 2.408 32.109 29.700 0.002 0.000 1.221 108 E HN -0.016 nan 8.360 nan 0.000 0.414 109 P HA -0.108 nan 4.420 nan 0.000 0.226 109 P C 0.899 178.200 177.300 0.002 0.000 1.153 109 P CA 1.299 64.400 63.100 0.002 0.000 0.777 109 P CB 0.674 32.375 31.700 0.001 0.000 0.794 110 G N 1.588 110.389 108.800 0.002 0.000 2.611 110 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.301 110 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.301 110 G C 0.894 175.794 174.900 0.001 0.000 1.233 110 G CA 0.848 45.949 45.100 0.002 0.000 0.993 110 G HN 0.179 nan 8.290 nan 0.000 0.553 111 K N 1.293 121.694 120.400 0.002 0.000 2.515 111 K HA 0.412 4.732 4.320 -0.000 0.000 0.196 111 K C 2.332 178.933 176.600 0.002 0.000 1.038 111 K CA 1.600 57.888 56.287 0.001 0.000 0.967 111 K CB -0.441 32.060 32.500 0.002 0.000 0.780 111 K HN 0.897 nan 8.250 nan 0.000 0.483 112 A N -0.210 122.611 122.820 0.002 0.000 2.379 112 A HA 0.102 4.422 4.320 -0.000 0.000 0.236 112 A C 1.800 179.384 177.584 0.001 0.000 1.272 112 A CA -0.072 51.966 52.037 0.002 0.000 0.886 112 A CB -0.307 18.695 19.000 0.004 0.000 0.962 112 A HN 0.206 nan 8.150 nan 0.000 0.504 113 R N 0.501 121.001 120.500 0.000 0.000 2.094 113 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 113 R C 1.058 177.357 176.300 -0.003 0.000 1.137 113 R CA 2.290 58.389 56.100 -0.001 0.000 0.943 113 R CB -0.213 30.086 30.300 -0.001 0.000 0.850 113 R HN 0.410 nan 8.270 nan 0.000 0.433 114 D N 0.364 120.762 120.400 -0.003 0.000 2.144 114 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 114 D C 1.851 178.148 176.300 -0.005 0.000 0.984 114 D CA 0.855 54.852 54.000 -0.004 0.000 0.834 114 D CB -0.198 40.600 40.800 -0.003 0.000 0.955 114 D HN 0.197 nan 8.370 nan 0.000 0.465 115 L N 0.669 121.891 121.223 -0.002 0.000 2.017 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 115 L C 2.225 179.093 176.870 -0.003 0.000 1.073 115 L CA 1.303 56.142 54.840 -0.002 0.000 0.745 115 L CB -0.526 41.533 42.059 0.001 0.000 0.894 115 L HN -0.145 nan 8.230 nan 0.000 0.432 116 V N -0.047 119.865 119.914 -0.002 0.000 2.343 116 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 116 V C 2.525 178.613 176.094 -0.009 0.000 1.051 116 V CA 2.002 64.299 62.300 -0.004 0.000 1.036 116 V CB -0.676 31.146 31.823 -0.001 0.000 0.654 116 V HN 0.516 nan 8.190 nan 0.000 0.451 117 E N -0.135 120.059 120.200 -0.010 0.000 2.085 117 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 117 E C 2.234 178.823 176.600 -0.019 0.000 0.994 117 E CA 1.579 57.970 56.400 -0.014 0.000 0.801 117 E CB -0.157 29.536 29.700 -0.012 0.000 0.743 117 E HN 0.701 nan 8.360 nan 0.000 0.453 118 E N 0.650 120.840 120.200 -0.016 0.000 2.051 118 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 118 E C 2.213 178.797 176.600 -0.026 0.000 0.991 118 E CA 0.955 57.344 56.400 -0.019 0.000 0.799 118 E CB -0.139 29.553 29.700 -0.013 0.000 0.748 118 E HN 0.258 nan 8.360 nan 0.000 0.449 119 I N 1.251 121.809 120.570 -0.020 0.000 2.163 119 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 119 I C 2.614 178.704 176.117 -0.046 0.000 1.085 119 I CA 1.048 62.334 61.300 -0.024 0.000 1.347 119 I CB -0.423 37.571 38.000 -0.009 0.000 1.044 119 I HN 0.096 nan 8.210 nan 0.000 0.408 120 A N 0.690 123.485 122.820 -0.042 0.000 1.917 120 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 120 A C 2.363 179.901 177.584 -0.076 0.000 1.182 120 A CA 1.996 53.999 52.037 -0.057 0.000 0.633 120 A CB -0.651 18.326 19.000 -0.038 0.000 0.819 120 A HN 0.374 nan 8.150 nan 0.000 0.448 121 M N -1.529 118.034 119.600 -0.062 0.000 2.132 121 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 121 M C 2.277 178.523 176.300 -0.090 0.000 1.065 121 M CA 1.976 57.235 55.300 -0.067 0.000 1.122 121 M CB -0.227 32.345 32.600 -0.048 0.000 1.365 121 M HN 0.309 nan 8.290 nan 0.000 0.411 122 K N 0.687 121.036 120.400 -0.085 0.000 2.057 122 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 122 K C 1.675 178.170 176.600 -0.176 0.000 1.050 122 K CA 1.584 57.810 56.287 -0.101 0.000 0.935 122 K CB -0.635 31.826 32.500 -0.066 0.000 0.715 122 K HN 0.350 nan 8.250 nan 0.000 0.439 123 V N -0.964 118.827 119.914 -0.205 0.000 2.515 123 V HA -0.122 3.998 4.120 -0.000 0.000 0.250 123 V C 2.094 177.920 176.094 -0.447 0.000 1.058 123 V CA 1.317 63.384 62.300 -0.388 0.000 1.064 123 V CB -0.540 31.096 31.823 -0.312 0.000 0.675 123 V HN 0.165 nan 8.190 nan 0.000 0.461 124 R N 0.183 120.521 120.500 -0.271 0.000 2.096 124 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 124 R C 2.376 178.551 176.300 -0.209 0.000 1.127 124 R CA 1.549 57.520 56.100 -0.216 0.000 0.968 124 R CB -0.475 29.746 30.300 -0.132 0.000 0.861 124 R HN 0.611 nan 8.270 nan 0.000 0.440 125 E N 0.637 120.722 120.200 -0.191 0.000 2.047 125 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 125 E C 2.047 178.526 176.600 -0.203 0.000 0.987 125 E CA 0.826 57.133 56.400 -0.155 0.000 0.799 125 E CB -0.116 29.514 29.700 -0.117 0.000 0.752 125 E HN 0.100 nan 8.360 nan 0.000 0.449 126 L N 0.270 121.302 121.223 -0.319 0.000 2.191 126 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 126 L C 2.326 178.920 176.870 -0.461 0.000 1.103 126 L CA 1.314 55.905 54.840 -0.416 0.000 0.769 126 L CB -0.586 41.069 42.059 -0.674 0.000 0.908 126 L HN 0.135 nan 8.230 nan 0.000 0.438 127 M N -1.492 117.824 119.600 -0.473 0.000 2.562 127 M HA -0.064 4.416 4.480 -0.000 0.000 0.257 127 M C 0.961 177.209 176.300 -0.088 0.000 1.099 127 M CA 0.548 55.694 55.300 -0.258 0.000 1.099 127 M CB -0.094 32.370 32.600 -0.228 0.000 1.427 127 M HN 0.068 nan 8.290 nan 0.000 0.489 128 K N 0.000 120.342 120.400 -0.097 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 128 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543