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 2pc5_1_B DATA FIRST_RESID 25 DATA SEQUENCE PSPFFKVKKL SEKAVIPTRG SPLSAGYDLS SAVDSKVPAR GKALIPTDLS DATA SEQUENCE IAVPEGTYAR IAPRSGLAWK HSIDVGAGVI DADYRGPVGV ILFNHSDADF DATA SEQUENCE EVKFGDRIAQ LIIEKIVTPD VVEVDD 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.347 177.300 0.079 0.000 1.155 25 P CA 0.000 63.171 63.100 0.118 0.000 0.800 25 P CB 0.000 31.755 31.700 0.092 0.000 0.726 26 S N 3.373 119.121 115.700 0.080 0.000 3.802 26 S HA -0.087 4.381 4.470 -0.003 0.000 0.420 26 S C -2.083 172.612 174.600 0.159 0.000 0.756 26 S CA 0.072 58.340 58.200 0.114 0.000 1.307 26 S CB -0.869 62.403 63.200 0.120 0.000 1.668 26 S HN 0.403 nan 8.310 nan 0.000 0.576 27 P HA 0.678 nan 4.420 nan 0.000 0.274 27 P C -0.203 177.192 177.300 0.158 0.000 1.246 27 P CA -0.429 62.681 63.100 0.016 0.000 0.795 27 P CB 0.199 31.883 31.700 -0.025 0.000 1.006 28 F N -1.483 118.509 119.950 0.069 0.000 2.668 28 F HA 0.726 5.252 4.527 -0.002 0.000 0.309 28 F C -1.879 174.017 175.800 0.160 0.000 1.117 28 F CA -1.208 56.847 58.000 0.093 0.000 0.951 28 F CB 1.336 40.374 39.000 0.063 0.000 1.323 28 F HN 0.120 nan 8.300 nan 0.000 0.451 29 F N 3.067 123.141 119.950 0.206 0.000 2.828 29 F HA 0.515 5.041 4.527 -0.002 0.000 0.355 29 F C -1.477 174.368 175.800 0.076 0.000 1.200 29 F CA -1.493 56.530 58.000 0.039 0.000 1.062 29 F CB 1.389 40.250 39.000 -0.232 0.000 1.351 29 F HN 0.541 nan 8.300 nan 0.000 0.504 30 K N 5.821 126.295 120.400 0.123 0.000 2.159 30 K HA 0.729 5.048 4.320 -0.003 0.000 0.266 30 K C -0.801 175.644 176.600 -0.259 0.000 0.975 30 K CA -1.026 55.201 56.287 -0.101 0.000 0.865 30 K CB 2.677 35.168 32.500 -0.014 0.000 1.087 30 K HN 0.372 nan 8.250 nan 0.000 0.446 31 V N -0.801 118.914 119.914 -0.332 0.000 2.680 31 V HA 0.563 4.681 4.120 -0.003 0.000 0.309 31 V C -0.783 175.220 176.094 -0.151 0.000 1.052 31 V CA -0.964 61.172 62.300 -0.274 0.000 0.908 31 V CB 1.748 33.340 31.823 -0.385 0.000 1.001 31 V HN 0.817 nan 8.190 nan 0.000 0.431 32 K N 3.102 123.443 120.400 -0.099 0.000 2.376 32 K HA 0.528 4.846 4.320 -0.003 0.000 0.257 32 K C -0.620 175.945 176.600 -0.059 0.000 0.939 32 K CA -0.692 55.551 56.287 -0.073 0.000 0.809 32 K CB 1.750 34.214 32.500 -0.061 0.000 1.121 32 K HN 0.869 nan 8.250 nan 0.000 0.425 33 K N 4.455 124.822 120.400 -0.053 0.000 2.249 33 K HA 0.188 4.506 4.320 -0.003 0.000 0.280 33 K C 0.610 177.187 176.600 -0.038 0.000 1.033 33 K CA -0.185 56.077 56.287 -0.041 0.000 0.946 33 K CB 0.965 33.441 32.500 -0.040 0.000 1.005 33 K HN 0.558 nan 8.250 nan 0.000 0.469 34 L N 1.035 122.240 121.223 -0.031 0.000 2.616 34 L HA 0.062 4.401 4.340 -0.003 0.000 0.229 34 L C 0.635 177.485 176.870 -0.033 0.000 1.110 34 L CA -0.066 54.755 54.840 -0.030 0.000 0.884 34 L CB 0.128 42.173 42.059 -0.023 0.000 1.115 34 L HN 0.722 nan 8.230 nan 0.000 0.481 35 S N -2.262 113.416 115.700 -0.037 0.000 2.636 35 S HA 0.240 4.709 4.470 -0.003 0.000 0.268 35 S C 0.090 174.659 174.600 -0.052 0.000 1.159 35 S CA -0.787 57.386 58.200 -0.046 0.000 0.815 35 S CB 1.174 64.342 63.200 -0.053 0.000 1.130 35 S HN 0.039 nan 8.310 nan 0.000 0.471 36 E N 0.375 120.536 120.200 -0.064 0.000 2.435 36 E HA 0.061 4.409 4.350 -0.003 0.000 0.195 36 E C 0.840 177.391 176.600 -0.082 0.000 1.029 36 E CA 0.203 56.564 56.400 -0.065 0.000 0.865 36 E CB -0.032 29.627 29.700 -0.068 0.000 0.833 36 E HN 0.403 nan 8.360 nan 0.000 0.510 37 K N 1.123 121.459 120.400 -0.105 0.000 2.217 37 K HA 0.076 4.395 4.320 -0.003 0.000 0.202 37 K C 1.045 177.619 176.600 -0.043 0.000 1.051 37 K CA 0.225 56.438 56.287 -0.123 0.000 0.952 37 K CB -0.382 32.014 32.500 -0.173 0.000 0.736 37 K HN 0.030 nan 8.250 nan 0.000 0.453 38 A N 1.571 124.374 122.820 -0.028 0.000 2.561 38 A HA 0.185 4.504 4.320 -0.003 0.000 0.234 38 A C 0.065 177.653 177.584 0.006 0.000 1.055 38 A CA -0.006 52.029 52.037 -0.003 0.000 0.756 38 A CB 0.260 19.253 19.000 -0.011 0.000 0.986 38 A HN -0.024 nan 8.150 nan 0.000 0.505 39 V N 4.010 123.939 119.914 0.026 0.000 2.495 39 V HA 0.250 4.369 4.120 -0.003 0.000 0.298 39 V C 0.295 176.405 176.094 0.027 0.000 1.031 39 V CA -0.478 61.842 62.300 0.034 0.000 0.871 39 V CB 1.591 33.449 31.823 0.058 0.000 0.988 39 V HN 0.742 nan 8.190 nan 0.000 0.432 40 I N 6.668 127.247 120.570 0.014 0.000 2.742 40 I HA 0.075 4.243 4.170 -0.003 0.000 0.287 40 I C -1.998 174.151 176.117 0.054 0.000 1.186 40 I CA -0.945 60.355 61.300 -0.001 0.000 1.417 40 I CB 0.447 38.442 38.000 -0.008 0.000 1.377 40 I HN 0.429 nan 8.210 nan 0.000 0.556 41 P HA 0.099 nan 4.420 nan 0.000 0.268 41 P C -0.603 176.876 177.300 0.298 0.000 1.204 41 P CA -0.069 63.159 63.100 0.213 0.000 0.768 41 P CB 0.623 32.513 31.700 0.317 0.000 0.842 42 T N 0.500 115.207 114.554 0.255 0.000 2.906 42 T HA 0.544 4.893 4.350 -0.003 0.000 0.295 42 T C 0.035 174.802 174.700 0.112 0.000 1.075 42 T CA -1.206 61.033 62.100 0.232 0.000 1.005 42 T CB 1.625 70.568 68.868 0.126 0.000 1.136 42 T HN 0.135 nan 8.240 nan 0.000 0.498 43 R N -0.310 120.175 120.500 -0.026 0.000 2.738 43 R HA 0.543 4.881 4.340 -0.003 0.000 0.275 43 R C 1.201 177.452 176.300 -0.082 0.000 1.121 43 R CA -0.027 55.954 56.100 -0.198 0.000 1.207 43 R CB 0.237 30.318 30.300 -0.365 0.000 1.141 43 R HN 0.939 nan 8.270 nan 0.000 0.571 44 G N -0.697 108.048 108.800 -0.092 0.000 3.695 44 G HA2 0.143 4.101 3.960 -0.003 0.000 0.277 44 G HA3 0.143 4.101 3.960 -0.003 0.000 0.277 44 G C -0.672 174.205 174.900 -0.038 0.000 1.001 44 G CA 0.197 45.271 45.100 -0.043 0.000 0.837 44 G HN 0.564 nan 8.290 nan 0.000 0.492 45 S N -1.374 114.295 115.700 -0.051 0.000 2.715 45 S HA 0.367 4.836 4.470 -0.003 0.000 0.290 45 S C -2.872 171.698 174.600 -0.050 0.000 1.008 45 S CA -0.534 57.642 58.200 -0.039 0.000 0.850 45 S CB 1.379 64.559 63.200 -0.034 0.000 1.059 45 S HN -0.135 nan 8.310 nan 0.000 0.455 46 P HA 0.093 nan 4.420 nan 0.000 0.220 46 P C 0.888 178.163 177.300 -0.043 0.000 1.148 46 P CA 0.642 63.721 63.100 -0.034 0.000 0.803 46 P CB 0.070 31.759 31.700 -0.019 0.000 0.782 47 L N -1.675 119.522 121.223 -0.043 0.000 2.640 47 L HA 0.224 4.562 4.340 -0.003 0.000 0.230 47 L C 0.756 177.588 176.870 -0.063 0.000 1.123 47 L CA -0.179 54.634 54.840 -0.045 0.000 0.900 47 L CB -1.212 40.828 42.059 -0.031 0.000 1.146 47 L HN -0.192 nan 8.230 nan 0.000 0.484 48 S N 0.063 115.715 115.700 -0.081 0.000 2.702 48 S HA -0.013 4.455 4.470 -0.003 0.000 0.314 48 S C 1.691 176.206 174.600 -0.141 0.000 1.244 48 S CA 0.416 58.552 58.200 -0.106 0.000 1.058 48 S CB 0.604 63.724 63.200 -0.133 0.000 0.783 48 S HN 0.438 nan 8.310 nan 0.000 0.503 49 A N 4.717 127.469 122.820 -0.114 0.000 1.930 49 A HA 0.300 4.619 4.320 -0.003 0.000 0.217 49 A C 1.131 178.618 177.584 -0.163 0.000 1.175 49 A CA 1.160 53.129 52.037 -0.114 0.000 0.627 49 A CB -0.619 18.338 19.000 -0.071 0.000 0.815 49 A HN 0.994 nan 8.150 nan 0.000 0.443 50 G N -2.627 106.063 108.800 -0.184 0.000 2.574 50 G HA2 0.535 4.494 3.960 -0.003 0.000 0.299 50 G HA3 0.535 4.494 3.960 -0.003 0.000 0.299 50 G C -1.409 173.374 174.900 -0.195 0.000 1.298 50 G CA -0.586 44.436 45.100 -0.130 0.000 0.952 50 G HN 0.083 nan 8.290 nan 0.000 0.477 51 Y N 0.950 121.253 120.300 0.006 0.000 2.335 51 Y HA 0.258 4.807 4.550 -0.003 0.000 0.339 51 Y C 0.283 176.228 175.900 0.076 0.000 0.987 51 Y CA -0.866 57.281 58.100 0.079 0.000 1.140 51 Y CB 1.279 39.854 38.460 0.192 0.000 1.173 51 Y HN 0.331 nan 8.280 nan 0.000 0.486 52 D N 4.052 124.558 120.400 0.176 0.000 2.458 52 D HA 0.099 4.737 4.640 -0.003 0.000 0.243 52 D C -0.420 175.973 176.300 0.156 0.000 1.146 52 D CA 0.489 54.569 54.000 0.133 0.000 0.877 52 D CB 0.941 41.797 40.800 0.095 0.000 1.176 52 D HN 0.442 nan 8.370 nan 0.000 0.461 53 L N 1.833 123.132 121.223 0.128 0.000 2.296 53 L HA 0.255 4.593 4.340 -0.003 0.000 0.286 53 L C 0.320 177.248 176.870 0.097 0.000 1.023 53 L CA -0.526 54.385 54.840 0.118 0.000 0.812 53 L CB 1.444 43.569 42.059 0.109 0.000 1.223 53 L HN 0.153 nan 8.230 nan 0.000 0.421 54 S N 1.072 116.827 115.700 0.092 0.000 2.525 54 S HA 0.288 4.756 4.470 -0.003 0.000 0.290 54 S C -0.095 174.553 174.600 0.080 0.000 1.152 54 S CA -0.508 57.743 58.200 0.085 0.000 1.072 54 S CB 1.819 65.071 63.200 0.087 0.000 1.027 54 S HN 0.628 nan 8.310 nan 0.000 0.500 55 S N 1.398 117.144 115.700 0.077 0.000 2.549 55 S HA 0.282 4.750 4.470 -0.003 0.000 0.286 55 S C 1.045 175.706 174.600 0.102 0.000 1.314 55 S CA -0.233 58.011 58.200 0.074 0.000 1.062 55 S CB 0.449 63.681 63.200 0.054 0.000 0.865 55 S HN 0.838 nan 8.310 nan 0.000 0.498 56 A N 4.143 127.010 122.820 0.078 0.000 2.195 56 A HA 0.395 4.714 4.320 -0.003 0.000 0.210 56 A C 0.658 178.289 177.584 0.078 0.000 1.165 56 A CA 0.550 52.624 52.037 0.061 0.000 0.806 56 A CB -0.246 18.766 19.000 0.019 0.000 0.847 56 A HN 1.186 nan 8.150 nan 0.000 0.482 57 V N -3.426 116.554 119.914 0.110 0.000 3.074 57 V HA 0.551 4.670 4.120 -0.003 0.000 0.314 57 V C -1.574 174.607 176.094 0.145 0.000 1.117 57 V CA -1.397 60.976 62.300 0.122 0.000 1.014 57 V CB 1.633 33.487 31.823 0.051 0.000 1.057 57 V HN 0.054 nan 8.190 nan 0.000 0.438 58 D N 2.154 122.644 120.400 0.149 0.000 2.348 58 D HA 0.662 5.300 4.640 -0.003 0.000 0.253 58 D C 0.062 176.356 176.300 -0.009 0.000 1.161 58 D CA 0.672 54.693 54.000 0.035 0.000 0.876 58 D CB 1.572 42.396 40.800 0.039 0.000 1.160 58 D HN 0.865 nan 8.370 nan 0.000 0.459 59 S N 1.205 116.866 115.700 -0.065 0.000 2.873 59 S HA 0.655 5.124 4.470 -0.003 0.000 0.303 59 S C -1.783 172.744 174.600 -0.123 0.000 1.222 59 S CA -0.797 57.362 58.200 -0.069 0.000 0.923 59 S CB 1.284 64.456 63.200 -0.047 0.000 1.286 59 S HN 0.527 nan 8.310 nan 0.000 0.571 60 K N 0.159 120.498 120.400 -0.103 0.000 2.556 60 K HA 0.699 5.017 4.320 -0.003 0.000 0.274 60 K C -1.963 174.603 176.600 -0.057 0.000 0.966 60 K CA -0.900 55.311 56.287 -0.126 0.000 0.865 60 K CB 1.439 33.882 32.500 -0.095 0.000 1.444 60 K HN 0.359 nan 8.250 nan 0.000 0.433 61 V N 1.727 121.635 119.914 -0.010 0.000 2.313 61 V HA 0.340 4.459 4.120 -0.003 0.000 0.278 61 V C -2.388 173.745 176.094 0.066 0.000 1.017 61 V CA -2.120 60.215 62.300 0.059 0.000 0.823 61 V CB 0.766 32.676 31.823 0.146 0.000 1.010 61 V HN 0.714 nan 8.190 nan 0.000 0.443 62 P HA 0.137 nan 4.420 nan 0.000 0.268 62 P C 0.156 177.490 177.300 0.056 0.000 1.205 62 P CA 0.076 63.201 63.100 0.043 0.000 0.771 62 P CB 0.528 32.248 31.700 0.034 0.000 0.858 63 A N 4.402 127.254 122.820 0.052 0.000 2.592 63 A HA -0.115 4.204 4.320 -0.003 0.000 0.250 63 A C 0.938 178.554 177.584 0.052 0.000 1.017 63 A CA 0.340 52.407 52.037 0.050 0.000 0.794 63 A CB -0.738 18.285 19.000 0.039 0.000 0.917 63 A HN 0.650 nan 8.150 nan 0.000 0.515 64 R N -0.052 120.484 120.500 0.060 0.000 3.875 64 R HA -0.201 4.137 4.340 -0.003 0.000 0.321 64 R C 0.527 176.881 176.300 0.090 0.000 1.196 64 R CA 1.344 57.489 56.100 0.076 0.000 0.868 64 R CB -2.356 27.977 30.300 0.056 0.000 1.333 64 R HN 1.512 nan 8.270 nan 0.000 0.522 65 G N 0.007 108.864 108.800 0.095 0.000 3.257 65 G HA2 0.716 4.674 3.960 -0.003 0.000 0.205 65 G HA3 0.716 4.674 3.960 -0.003 0.000 0.205 65 G C -0.685 174.308 174.900 0.155 0.000 1.234 65 G CA -0.007 45.162 45.100 0.114 0.000 0.918 65 G HN 0.158 nan 8.290 nan 0.000 0.602 66 K N -2.221 118.241 120.400 0.102 0.000 2.575 66 K HA 0.763 5.081 4.320 -0.003 0.000 0.279 66 K C -1.458 175.131 176.600 -0.019 0.000 0.969 66 K CA -0.773 55.536 56.287 0.037 0.000 0.868 66 K CB 1.956 34.495 32.500 0.065 0.000 1.457 66 K HN 1.254 nan 8.250 nan 0.000 0.426 67 A N 1.219 123.993 122.820 -0.077 0.000 2.606 67 A HA 0.624 4.942 4.320 -0.003 0.000 0.293 67 A C -2.131 175.404 177.584 -0.083 0.000 1.082 67 A CA -0.818 51.186 52.037 -0.055 0.000 0.685 67 A CB 1.791 20.775 19.000 -0.028 0.000 1.284 67 A HN 0.544 nan 8.150 nan 0.000 0.408 68 L N 2.596 123.786 121.223 -0.055 0.000 2.262 68 L HA 0.533 4.871 4.340 -0.003 0.000 0.288 68 L C -0.964 175.892 176.870 -0.024 0.000 1.035 68 L CA -0.603 54.208 54.840 -0.048 0.000 0.820 68 L CB 0.658 42.696 42.059 -0.035 0.000 1.204 68 L HN 0.508 nan 8.230 nan 0.000 0.424 69 I N 7.683 128.243 120.570 -0.017 0.000 2.291 69 I HA 0.318 4.487 4.170 -0.003 0.000 0.290 69 I C -2.057 174.069 176.117 0.016 0.000 1.050 69 I CA -2.177 59.124 61.300 0.002 0.000 1.245 69 I CB 0.787 38.794 38.000 0.011 0.000 1.405 69 I HN 0.385 nan 8.210 nan 0.000 0.478 70 P HA 0.168 nan 4.420 nan 0.000 0.271 70 P C 0.651 177.973 177.300 0.037 0.000 1.218 70 P CA 0.031 63.148 63.100 0.028 0.000 0.780 70 P CB 1.087 32.800 31.700 0.021 0.000 0.901 71 T N -0.390 114.190 114.554 0.043 0.000 2.990 71 T HA 0.018 4.366 4.350 -0.003 0.000 0.249 71 T C -0.099 174.622 174.700 0.034 0.000 1.039 71 T CA 0.100 62.229 62.100 0.049 0.000 1.036 71 T CB -0.618 68.289 68.868 0.065 0.000 0.994 71 T HN 0.453 nan 8.240 nan 0.000 0.489 72 D N 1.086 121.502 120.400 0.026 0.000 2.811 72 D HA -0.128 4.511 4.640 -0.003 0.000 0.231 72 D C -0.645 175.658 176.300 0.006 0.000 1.157 72 D CA 0.645 54.651 54.000 0.009 0.000 0.716 72 D CB -1.411 39.385 40.800 -0.007 0.000 1.077 72 D HN 0.421 nan 8.370 nan 0.000 0.428 73 L N -0.511 120.724 121.223 0.022 0.000 2.354 73 L HA 0.548 4.887 4.340 -0.003 0.000 0.269 73 L C 0.440 177.322 176.870 0.021 0.000 1.005 73 L CA -0.654 54.193 54.840 0.013 0.000 0.819 73 L CB 2.203 44.276 42.059 0.023 0.000 1.311 73 L HN -0.226 nan 8.230 nan 0.000 0.423 74 S N 2.555 118.251 115.700 -0.008 0.000 2.532 74 S HA 0.803 5.272 4.470 -0.003 0.000 0.301 74 S C -0.660 173.938 174.600 -0.003 0.000 1.083 74 S CA -0.562 57.626 58.200 -0.018 0.000 1.025 74 S CB 2.021 65.178 63.200 -0.071 0.000 1.056 74 S HN 0.536 nan 8.310 nan 0.000 0.494 75 I N -1.067 119.528 120.570 0.042 0.000 3.191 75 I HA 0.998 5.166 4.170 -0.003 0.000 0.313 75 I C -1.339 174.861 176.117 0.137 0.000 1.193 75 I CA -1.362 59.998 61.300 0.100 0.000 0.968 75 I CB 1.954 40.107 38.000 0.255 0.000 1.262 75 I HN 0.661 nan 8.210 nan 0.000 0.456 76 A N 3.089 126.037 122.820 0.214 0.000 2.422 76 A HA 0.815 5.133 4.320 -0.003 0.000 0.302 76 A C -0.852 176.958 177.584 0.376 0.000 1.041 76 A CA -0.419 51.790 52.037 0.287 0.000 0.708 76 A CB 1.648 20.828 19.000 0.300 0.000 1.257 76 A HN 1.387 nan 8.150 nan 0.000 0.414 77 V N -0.710 119.314 119.914 0.184 0.000 3.040 77 V HA 0.870 4.989 4.120 -0.003 0.000 0.312 77 V C -3.094 172.769 176.094 -0.386 0.000 1.115 77 V CA -2.717 59.495 62.300 -0.146 0.000 0.998 77 V CB 1.546 33.272 31.823 -0.161 0.000 1.042 77 V HN 0.630 nan 8.190 nan 0.000 0.433 78 P HA 0.206 nan 4.420 nan 0.000 0.272 78 P C -0.468 176.730 177.300 -0.170 0.000 1.240 78 P CA -0.119 62.605 63.100 -0.627 0.000 0.791 78 P CB 0.375 31.699 31.700 -0.627 0.000 0.978 79 E N 0.663 120.845 120.200 -0.031 0.000 2.392 79 E HA 0.248 4.596 4.350 -0.003 0.000 0.264 79 E C 0.872 177.470 176.600 -0.003 0.000 1.024 79 E CA 0.464 56.875 56.400 0.019 0.000 0.903 79 E CB -0.456 29.277 29.700 0.056 0.000 0.963 79 E HN 0.742 nan 8.360 nan 0.000 0.432 80 G N 2.842 111.650 108.800 0.014 0.000 2.159 80 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.256 80 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.256 80 G C 0.229 175.138 174.900 0.015 0.000 0.977 80 G CA 0.662 45.770 45.100 0.014 0.000 0.652 80 G HN 0.864 nan 8.290 nan 0.000 0.531 81 T N -2.118 112.442 114.554 0.009 0.000 2.888 81 T HA 0.819 5.168 4.350 -0.003 0.000 0.288 81 T C -0.466 174.319 174.700 0.141 0.000 1.063 81 T CA -0.216 61.899 62.100 0.024 0.000 1.010 81 T CB 2.644 71.454 68.868 -0.097 0.000 1.214 81 T HN 1.594 nan 8.240 nan 0.000 0.533 82 Y N -1.100 119.163 120.300 -0.062 0.000 2.609 82 Y HA 0.838 5.386 4.550 -0.003 0.000 0.342 82 Y C -0.733 175.122 175.900 -0.075 0.000 1.058 82 Y CA -2.100 55.968 58.100 -0.052 0.000 1.055 82 Y CB 0.978 39.420 38.460 -0.031 0.000 1.292 82 Y HN 0.950 nan 8.280 nan 0.000 0.476 83 A N 3.036 125.783 122.820 -0.121 0.000 2.310 83 A HA 0.508 4.827 4.320 -0.003 0.000 0.300 83 A C -0.128 177.316 177.584 -0.233 0.000 1.269 83 A CA -0.723 51.167 52.037 -0.245 0.000 0.909 83 A CB -0.127 18.804 19.000 -0.114 0.000 1.144 83 A HN 0.771 nan 8.150 nan 0.000 0.540 84 R N 3.626 123.860 120.500 -0.443 0.000 2.234 84 R HA 0.419 4.757 4.340 -0.003 0.000 0.324 84 R C -0.752 175.510 176.300 -0.063 0.000 1.054 84 R CA -0.415 55.575 56.100 -0.184 0.000 0.912 84 R CB 0.287 30.448 30.300 -0.232 0.000 1.030 84 R HN 0.703 nan 8.270 nan 0.000 0.455 85 I N 4.532 125.108 120.570 0.010 0.000 2.379 85 I HA 0.233 4.401 4.170 -0.003 0.000 0.290 85 I C 0.232 176.364 176.117 0.026 0.000 1.063 85 I CA -0.126 61.185 61.300 0.019 0.000 1.351 85 I CB 1.098 39.113 38.000 0.025 0.000 1.410 85 I HN 0.640 nan 8.210 nan 0.000 0.505 86 A N 9.335 132.168 122.820 0.022 0.000 2.413 86 A HA 0.871 5.189 4.320 -0.003 0.000 0.307 86 A C -2.672 174.931 177.584 0.031 0.000 1.087 86 A CA -1.683 50.369 52.037 0.026 0.000 0.750 86 A CB 1.499 20.505 19.000 0.010 0.000 1.296 86 A HN 0.422 nan 8.150 nan 0.000 0.423 87 P HA 0.288 nan 4.420 nan 0.000 0.278 87 P C -0.815 176.504 177.300 0.033 0.000 1.238 87 P CA -0.219 62.902 63.100 0.035 0.000 0.794 87 P CB 0.606 32.331 31.700 0.043 0.000 0.955 88 R N 1.296 121.816 120.500 0.033 0.000 2.490 88 R HA 0.218 4.556 4.340 -0.003 0.000 0.280 88 R C 1.380 177.704 176.300 0.041 0.000 1.077 88 R CA -0.331 55.791 56.100 0.037 0.000 1.065 88 R CB -0.029 30.298 30.300 0.045 0.000 1.003 88 R HN 0.453 nan 8.270 nan 0.000 0.470 89 S N 1.719 117.446 115.700 0.046 0.000 2.371 89 S HA -0.101 4.368 4.470 -0.003 0.000 0.224 89 S C 1.989 176.639 174.600 0.084 0.000 1.029 89 S CA 1.201 59.437 58.200 0.060 0.000 0.978 89 S CB -0.180 63.047 63.200 0.046 0.000 0.833 89 S HN 0.905 nan 8.310 nan 0.000 0.466 90 G N 2.460 111.306 108.800 0.076 0.000 2.459 90 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.217 90 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.217 90 G C 1.323 176.279 174.900 0.094 0.000 1.183 90 G CA 0.778 45.935 45.100 0.095 0.000 0.776 90 G HN 0.440 nan 8.290 nan 0.000 0.552 91 L N 0.755 122.018 121.223 0.067 0.000 2.079 91 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 91 L C 3.415 180.263 176.870 -0.037 0.000 1.081 91 L CA 1.023 55.869 54.840 0.011 0.000 0.752 91 L CB -0.614 41.386 42.059 -0.097 0.000 0.896 91 L HN 0.316 nan 8.230 nan 0.000 0.433 92 A N -0.397 122.427 122.820 0.007 0.000 1.865 92 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 92 A C 2.031 179.621 177.584 0.010 0.000 1.191 92 A CA 1.764 53.810 52.037 0.016 0.000 0.623 92 A CB -1.047 17.992 19.000 0.067 0.000 0.826 92 A HN 0.582 nan 8.150 nan 0.000 0.444 93 W N 0.557 121.833 121.300 -0.040 0.000 2.418 93 W HA -0.085 4.573 4.660 -0.004 0.000 0.292 93 W C 2.303 178.763 176.519 -0.099 0.000 1.213 93 W CA 1.959 59.273 57.345 -0.051 0.000 1.283 93 W CB 0.133 29.569 29.460 -0.040 0.000 1.119 93 W HN 0.339 nan 8.180 nan 0.000 0.542 94 K N -1.901 118.440 120.400 -0.097 0.000 2.305 94 K HA -0.086 4.232 4.320 -0.003 0.000 0.199 94 K C 1.177 177.383 176.600 -0.657 0.000 1.047 94 K CA 1.439 57.526 56.287 -0.335 0.000 0.976 94 K CB -0.240 32.149 32.500 -0.185 0.000 0.765 94 K HN 0.158 nan 8.250 nan 0.000 0.474 95 H N -1.011 117.899 119.070 -0.266 0.000 3.398 95 H HA 0.229 4.783 4.556 -0.002 0.000 0.260 95 H C -0.297 174.866 175.328 -0.274 0.000 1.189 95 H CA 0.403 56.270 56.048 -0.302 0.000 1.145 95 H CB 1.285 30.702 29.762 -0.575 0.000 1.599 95 H HN 0.097 nan 8.280 nan 0.000 0.615 96 S N 0.983 116.581 115.700 -0.170 0.000 3.672 96 S HA -0.134 4.334 4.470 -0.003 0.000 0.319 96 S C 0.310 174.854 174.600 -0.093 0.000 1.151 96 S CA 0.199 58.333 58.200 -0.110 0.000 0.911 96 S CB -1.347 61.806 63.200 -0.078 0.000 0.939 96 S HN 0.274 nan 8.310 nan 0.000 0.524 97 I N 1.932 122.419 120.570 -0.139 0.000 2.365 97 I HA 0.488 4.656 4.170 -0.003 0.000 0.291 97 I C 0.405 176.481 176.117 -0.068 0.000 1.004 97 I CA 0.069 61.268 61.300 -0.169 0.000 1.311 97 I CB 1.415 39.218 38.000 -0.330 0.000 1.401 97 I HN 0.176 nan 8.210 nan 0.000 0.491 98 D N 4.481 124.855 120.400 -0.044 0.000 2.601 98 D HA 0.395 5.033 4.640 -0.003 0.000 0.230 98 D C -1.050 175.286 176.300 0.060 0.000 1.106 98 D CA -0.346 53.694 54.000 0.067 0.000 0.873 98 D CB 2.460 43.384 40.800 0.207 0.000 1.515 98 D HN 0.085 nan 8.370 nan 0.000 0.468 99 V N 2.291 122.245 119.914 0.067 0.000 2.455 99 V HA 0.589 4.707 4.120 -0.003 0.000 0.273 99 V C 1.244 177.387 176.094 0.083 0.000 1.045 99 V CA -0.194 62.122 62.300 0.026 0.000 0.976 99 V CB 0.874 32.713 31.823 0.027 0.000 0.993 99 V HN 0.609 nan 8.190 nan 0.000 0.475 100 G N 3.020 111.786 108.800 -0.057 0.000 2.528 100 G HA2 0.592 4.551 3.960 -0.003 0.000 0.289 100 G HA3 0.592 4.551 3.960 -0.003 0.000 0.289 100 G C 0.552 175.450 174.900 -0.002 0.000 1.192 100 G CA 0.312 45.428 45.100 0.026 0.000 0.921 100 G HN 1.440 nan 8.290 nan 0.000 0.512 101 A N -0.297 122.561 122.820 0.062 0.000 5.395 101 A HA 0.228 4.547 4.320 -0.003 0.000 0.324 101 A C 2.294 179.897 177.584 0.031 0.000 1.813 101 A CA 3.265 55.318 52.037 0.027 0.000 0.714 101 A CB -1.363 17.624 19.000 -0.021 0.000 1.374 101 A HN 2.929 nan 8.150 nan 0.000 0.390 102 G N -4.172 104.635 108.800 0.011 0.000 2.179 102 G HA2 0.124 4.082 3.960 -0.003 0.000 0.220 102 G HA3 0.124 4.082 3.960 -0.003 0.000 0.220 102 G C 0.318 175.273 174.900 0.091 0.000 0.990 102 G CA 0.692 45.815 45.100 0.037 0.000 0.646 102 G HN 1.952 nan 8.290 nan 0.000 0.517 103 V N 2.239 122.200 119.914 0.079 0.000 2.339 103 V HA 0.468 4.586 4.120 -0.003 0.000 0.261 103 V C 0.631 176.771 176.094 0.077 0.000 1.058 103 V CA -0.119 62.265 62.300 0.141 0.000 0.897 103 V CB 0.887 32.694 31.823 -0.028 0.000 1.052 103 V HN 0.320 nan 8.190 nan 0.000 0.480 104 I N 4.700 125.368 120.570 0.163 0.000 2.307 104 I HA 0.308 4.476 4.170 -0.003 0.000 0.289 104 I C 0.096 176.315 176.117 0.169 0.000 1.021 104 I CA -0.532 60.817 61.300 0.083 0.000 1.224 104 I CB 1.001 39.058 38.000 0.095 0.000 1.376 104 I HN 0.471 nan 8.210 nan 0.000 0.470 105 D N 4.953 125.426 120.400 0.122 0.000 2.399 105 D HA 0.051 4.689 4.640 -0.003 0.000 0.241 105 D C 1.145 177.548 176.300 0.172 0.000 1.133 105 D CA 0.004 54.088 54.000 0.141 0.000 0.890 105 D CB 1.328 42.188 40.800 0.101 0.000 1.201 105 D HN 0.634 nan 8.370 nan 0.000 0.432 106 A N 1.944 124.846 122.820 0.136 0.000 2.139 106 A HA -0.211 4.108 4.320 -0.003 0.000 0.221 106 A C 1.596 179.261 177.584 0.135 0.000 1.159 106 A CA 1.344 53.449 52.037 0.113 0.000 0.662 106 A CB -0.085 18.958 19.000 0.072 0.000 0.796 106 A HN 0.407 nan 8.150 nan 0.000 0.463 107 D N -2.560 117.925 120.400 0.140 0.000 2.271 107 D HA 0.054 4.693 4.640 -0.003 0.000 0.206 107 D C 0.179 176.570 176.300 0.151 0.000 0.967 107 D CA 0.299 54.377 54.000 0.129 0.000 0.867 107 D CB -0.071 40.800 40.800 0.117 0.000 0.960 107 D HN 0.471 nan 8.370 nan 0.000 0.509 108 Y N 1.493 121.826 120.300 0.056 0.000 2.359 108 Y HA 0.193 4.742 4.550 -0.002 0.000 0.334 108 Y C 0.821 176.753 175.900 0.053 0.000 1.058 108 Y CA 0.089 58.218 58.100 0.049 0.000 1.244 108 Y CB 0.549 39.038 38.460 0.049 0.000 1.187 108 Y HN -0.284 nan 8.280 nan 0.000 0.510 109 R N 3.999 124.165 120.500 -0.555 0.000 2.509 109 R HA 0.231 4.569 4.340 -0.003 0.000 0.297 109 R C 0.664 176.609 176.300 -0.592 0.000 0.951 109 R CA 0.316 56.164 56.100 -0.419 0.000 1.103 109 R CB 0.463 30.647 30.300 -0.194 0.000 1.283 109 R HN 0.864 nan 8.270 nan 0.000 0.534 110 G N 2.495 110.562 108.800 -1.220 0.000 2.611 110 G HA2 0.252 4.211 3.960 -0.003 0.000 0.273 110 G HA3 0.252 4.211 3.960 -0.003 0.000 0.273 110 G C -2.449 172.263 174.900 -0.314 0.000 1.305 110 G CA -0.711 43.968 45.100 -0.701 0.000 1.010 110 G HN -0.094 nan 8.290 nan 0.000 0.509 111 P HA 0.253 nan 4.420 nan 0.000 0.271 111 P C -0.488 176.954 177.300 0.236 0.000 1.218 111 P CA -0.387 62.763 63.100 0.085 0.000 0.780 111 P CB 1.179 32.917 31.700 0.064 0.000 0.901 112 V N 3.066 123.090 119.914 0.183 0.000 2.350 112 V HA 0.595 4.713 4.120 -0.003 0.000 0.276 112 V C 0.883 177.041 176.094 0.107 0.000 1.028 112 V CA -0.029 62.386 62.300 0.192 0.000 0.860 112 V CB 0.855 32.782 31.823 0.174 0.000 0.990 112 V HN 0.754 nan 8.190 nan 0.000 0.453 113 G N 3.438 112.284 108.800 0.076 0.000 2.453 113 G HA2 0.636 4.594 3.960 -0.003 0.000 0.323 113 G HA3 0.636 4.594 3.960 -0.003 0.000 0.323 113 G C -1.193 173.715 174.900 0.013 0.000 1.198 113 G CA -0.566 44.557 45.100 0.038 0.000 0.959 113 G HN 0.497 nan 8.290 nan 0.000 0.482 114 V N 2.068 121.984 119.914 0.003 0.000 2.370 114 V HA 0.318 4.436 4.120 -0.003 0.000 0.283 114 V C 0.020 176.078 176.094 -0.060 0.000 1.023 114 V CA -0.523 61.769 62.300 -0.014 0.000 0.857 114 V CB 1.293 33.122 31.823 0.010 0.000 0.985 114 V HN 0.587 nan 8.190 nan 0.000 0.443 115 I N 6.366 126.871 120.570 -0.108 0.000 2.337 115 I HA 0.284 4.453 4.170 -0.003 0.000 0.291 115 I C -0.220 175.732 176.117 -0.274 0.000 1.046 115 I CA 0.267 61.438 61.300 -0.216 0.000 1.324 115 I CB 0.498 38.325 38.000 -0.287 0.000 1.409 115 I HN 0.367 nan 8.210 nan 0.000 0.494 116 L N 6.578 127.648 121.223 -0.254 0.000 2.325 116 L HA 0.529 4.868 4.340 -0.003 0.000 0.278 116 L C -0.815 175.863 176.870 -0.321 0.000 1.023 116 L CA -0.640 54.071 54.840 -0.215 0.000 0.811 116 L CB 1.346 43.374 42.059 -0.052 0.000 1.249 116 L HN 0.332 nan 8.230 nan 0.000 0.431 117 F N 1.384 121.262 119.950 -0.121 0.000 2.436 117 F HA 0.328 4.854 4.527 -0.002 0.000 0.340 117 F C 0.461 176.029 175.800 -0.386 0.000 1.113 117 F CA -0.826 57.031 58.000 -0.238 0.000 1.022 117 F CB 1.306 40.120 39.000 -0.310 0.000 1.128 117 F HN 0.357 nan 8.300 nan 0.000 0.466 118 N N 2.517 121.164 118.700 -0.089 0.000 2.546 118 N HA 0.089 4.827 4.740 -0.003 0.000 0.238 118 N C -0.254 175.189 175.510 -0.113 0.000 0.984 118 N CA -0.263 52.718 53.050 -0.116 0.000 0.935 118 N CB 0.020 38.517 38.487 0.017 0.000 1.122 118 N HN 0.472 nan 8.380 nan 0.000 0.510 119 H N 0.723 119.814 119.070 0.035 0.000 2.770 119 H HA 0.182 4.737 4.556 -0.002 0.000 0.315 119 H C 0.220 175.530 175.328 -0.030 0.000 1.127 119 H CA -0.077 55.968 56.048 -0.005 0.000 1.155 119 H CB -0.409 29.338 29.762 -0.025 0.000 1.397 119 H HN 0.549 nan 8.280 nan 0.000 0.538 120 S N -1.061 114.673 115.700 0.055 0.000 2.732 120 S HA 0.265 4.734 4.470 -0.003 0.000 0.293 120 S C 0.162 174.776 174.600 0.024 0.000 1.159 120 S CA -0.952 57.257 58.200 0.015 0.000 0.847 120 S CB 2.266 65.452 63.200 -0.024 0.000 1.169 120 S HN 0.024 nan 8.310 nan 0.000 0.501 121 D N 0.931 121.337 120.400 0.010 0.000 2.395 121 D HA 0.464 5.103 4.640 -0.003 0.000 0.226 121 D C 0.033 176.346 176.300 0.023 0.000 1.146 121 D CA 0.295 54.305 54.000 0.017 0.000 0.830 121 D CB 0.551 41.355 40.800 0.008 0.000 0.958 121 D HN 0.688 nan 8.370 nan 0.000 0.501 122 A N 0.670 123.511 122.820 0.035 0.000 2.393 122 A HA 0.376 4.695 4.320 -0.003 0.000 0.306 122 A C -0.556 177.077 177.584 0.082 0.000 1.050 122 A CA -0.791 51.278 52.037 0.052 0.000 0.724 122 A CB 1.593 20.626 19.000 0.055 0.000 1.248 122 A HN -0.201 nan 8.150 nan 0.000 0.424 123 D N 0.765 121.207 120.400 0.071 0.000 2.506 123 D HA 0.232 4.870 4.640 -0.003 0.000 0.234 123 D C -0.697 175.683 176.300 0.134 0.000 1.143 123 D CA 1.157 55.203 54.000 0.077 0.000 0.871 123 D CB 0.274 41.092 40.800 0.030 0.000 1.190 123 D HN 0.331 nan 8.370 nan 0.000 0.459 124 F N 1.968 121.890 119.950 -0.047 0.000 2.361 124 F HA 0.285 4.811 4.527 -0.001 0.000 0.364 124 F C -0.276 175.446 175.800 -0.130 0.000 1.117 124 F CA -1.069 56.856 58.000 -0.124 0.000 1.071 124 F CB 0.709 39.601 39.000 -0.179 0.000 1.188 124 F HN 0.069 nan 8.300 nan 0.000 0.464 125 E N 4.550 124.394 120.200 -0.593 0.000 2.289 125 E HA 0.438 4.786 4.350 -0.003 0.000 0.278 125 E C -0.813 175.245 176.600 -0.903 0.000 1.032 125 E CA -0.466 55.603 56.400 -0.551 0.000 0.854 125 E CB 1.562 31.085 29.700 -0.295 0.000 1.046 125 E HN 0.466 nan 8.360 nan 0.000 0.409 126 V N 1.697 121.243 119.914 -0.613 0.000 2.487 126 V HA 0.484 4.603 4.120 -0.003 0.000 0.298 126 V C -0.888 175.050 176.094 -0.260 0.000 1.028 126 V CA -0.727 61.287 62.300 -0.476 0.000 0.860 126 V CB 1.285 32.877 31.823 -0.385 0.000 0.991 126 V HN 0.548 nan 8.190 nan 0.000 0.427 127 K N 5.472 125.733 120.400 -0.232 0.000 2.098 127 K HA 0.580 4.898 4.320 -0.003 0.000 0.258 127 K C -0.350 176.145 176.600 -0.175 0.000 0.973 127 K CA -0.538 55.602 56.287 -0.245 0.000 0.898 127 K CB 1.349 33.666 32.500 -0.306 0.000 1.057 127 K HN 0.786 nan 8.250 nan 0.000 0.447 128 F N -0.028 119.895 119.950 -0.046 0.000 2.563 128 F HA 0.277 4.803 4.527 -0.003 0.000 0.363 128 F C 1.175 176.964 175.800 -0.017 0.000 1.123 128 F CA 0.062 58.045 58.000 -0.029 0.000 1.307 128 F CB -0.224 38.763 39.000 -0.022 0.000 1.115 128 F HN 0.764 nan 8.300 nan 0.000 0.592 129 G N 1.800 110.751 108.800 0.251 0.000 2.225 129 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.254 129 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.254 129 G C -0.336 174.604 174.900 0.067 0.000 0.988 129 G CA 0.129 45.323 45.100 0.155 0.000 0.625 129 G HN 1.166 nan 8.290 nan 0.000 0.527 130 D N 0.155 120.569 120.400 0.023 0.000 2.341 130 D HA 0.525 5.163 4.640 -0.003 0.000 0.245 130 D C 0.596 176.935 176.300 0.065 0.000 1.106 130 D CA -0.557 53.463 54.000 0.032 0.000 0.905 130 D CB 0.470 41.276 40.800 0.010 0.000 1.202 130 D HN 0.454 nan 8.370 nan 0.000 0.426 131 R N 1.081 121.629 120.500 0.079 0.000 2.347 131 R HA 0.285 4.624 4.340 -0.003 0.000 0.304 131 R C 0.474 176.840 176.300 0.110 0.000 1.072 131 R CA -0.157 55.996 56.100 0.089 0.000 0.980 131 R CB 0.458 30.808 30.300 0.083 0.000 0.986 131 R HN 0.675 nan 8.270 nan 0.000 0.448 132 I N -1.598 119.036 120.570 0.106 0.000 4.327 132 I HA 0.475 4.643 4.170 -0.003 0.000 0.331 132 I C 0.362 176.531 176.117 0.086 0.000 1.348 132 I CA -0.256 61.119 61.300 0.124 0.000 1.152 132 I CB 0.783 38.854 38.000 0.118 0.000 1.151 132 I HN 0.493 nan 8.210 nan 0.000 0.410 133 A N 1.569 124.434 122.820 0.076 0.000 2.483 133 A HA 0.742 5.060 4.320 -0.003 0.000 0.306 133 A C -1.776 175.849 177.584 0.068 0.000 1.137 133 A CA -0.605 51.468 52.037 0.061 0.000 0.626 133 A CB 0.994 20.024 19.000 0.051 0.000 1.352 133 A HN 0.346 nan 8.150 nan 0.000 0.508 134 Q N -0.156 119.681 119.800 0.060 0.000 2.345 134 Q HA 0.743 5.081 4.340 -0.003 0.000 0.275 134 Q C -1.682 174.357 176.000 0.064 0.000 1.063 134 Q CA -0.667 55.180 55.803 0.072 0.000 0.819 134 Q CB 2.134 30.900 28.738 0.048 0.000 1.356 134 Q HN 0.932 nan 8.270 nan 0.000 0.418 135 L N 3.451 124.735 121.223 0.101 0.000 2.282 135 L HA 0.623 4.961 4.340 -0.003 0.000 0.288 135 L C -1.490 175.403 176.870 0.039 0.000 1.033 135 L CA -0.789 54.078 54.840 0.044 0.000 0.807 135 L CB 0.875 42.957 42.059 0.038 0.000 1.209 135 L HN 0.713 nan 8.230 nan 0.000 0.423 136 I N 6.053 126.578 120.570 -0.075 0.000 2.406 136 I HA 0.322 4.490 4.170 -0.003 0.000 0.290 136 I C -0.449 175.522 176.117 -0.242 0.000 0.999 136 I CA -0.495 60.742 61.300 -0.105 0.000 1.124 136 I CB 2.018 39.951 38.000 -0.111 0.000 1.289 136 I HN 0.521 nan 8.210 nan 0.000 0.441 137 I N 6.364 126.807 120.570 -0.212 0.000 2.256 137 I HA 0.182 4.350 4.170 -0.003 0.000 0.294 137 I C 0.177 176.148 176.117 -0.244 0.000 1.127 137 I CA -0.262 60.862 61.300 -0.293 0.000 1.247 137 I CB -0.066 37.754 38.000 -0.300 0.000 1.460 137 I HN 0.504 nan 8.210 nan 0.000 0.511 138 E N 6.430 126.418 120.200 -0.354 0.000 2.283 138 E HA 0.315 4.664 4.350 -0.003 0.000 0.278 138 E C -0.558 175.991 176.600 -0.085 0.000 1.027 138 E CA -0.763 55.501 56.400 -0.227 0.000 0.843 138 E CB 1.570 31.095 29.700 -0.292 0.000 1.062 138 E HN 0.421 nan 8.360 nan 0.000 0.401 139 K N 2.867 123.252 120.400 -0.025 0.000 2.205 139 K HA 0.416 4.734 4.320 -0.003 0.000 0.279 139 K C 0.191 176.827 176.600 0.059 0.000 1.027 139 K CA -0.154 56.139 56.287 0.010 0.000 0.932 139 K CB 0.615 33.112 32.500 -0.004 0.000 1.032 139 K HN 0.452 nan 8.250 nan 0.000 0.466 140 I N -1.964 118.647 120.570 0.068 0.000 3.264 140 I HA 0.597 4.766 4.170 -0.003 0.000 0.315 140 I C -0.991 175.149 176.117 0.038 0.000 1.154 140 I CA -1.325 60.019 61.300 0.073 0.000 0.962 140 I CB 1.805 39.870 38.000 0.108 0.000 1.265 140 I HN 0.181 nan 8.210 nan 0.000 0.463 141 V N 0.856 120.785 119.914 0.025 0.000 2.769 141 V HA 0.521 4.639 4.120 -0.003 0.000 0.312 141 V C -0.130 175.968 176.094 0.006 0.000 1.061 141 V CA -0.138 62.170 62.300 0.014 0.000 0.931 141 V CB 2.161 33.991 31.823 0.012 0.000 1.010 141 V HN 0.913 nan 8.190 nan 0.000 0.433 142 T N 4.220 118.777 114.554 0.005 0.000 3.697 142 T HA 0.315 4.664 4.350 -0.003 0.000 0.260 142 T C -1.974 172.727 174.700 0.001 0.000 0.998 142 T CA -0.506 61.594 62.100 0.000 0.000 1.128 142 T CB -0.009 68.862 68.868 0.005 0.000 1.082 142 T HN 0.665 nan 8.240 nan 0.000 0.541 143 P HA 0.418 nan 4.420 nan 0.000 0.275 143 P C -0.503 176.797 177.300 -0.000 0.000 1.266 143 P CA -0.416 62.685 63.100 0.002 0.000 0.793 143 P CB 0.815 32.516 31.700 0.002 0.000 1.074 144 D N -0.393 120.007 120.400 0.001 0.000 2.339 144 D HA 0.043 4.681 4.640 -0.003 0.000 0.245 144 D C 0.921 177.220 176.300 -0.001 0.000 1.115 144 D CA -0.312 53.688 54.000 0.000 0.000 0.917 144 D CB 1.154 41.955 40.800 0.002 0.000 1.192 144 D HN -0.010 nan 8.370 nan 0.000 0.428 145 V N 0.926 120.838 119.914 -0.002 0.000 3.636 145 V HA -0.099 4.020 4.120 -0.003 0.000 0.279 145 V C 0.886 176.979 176.094 -0.003 0.000 1.263 145 V CA 0.001 62.298 62.300 -0.004 0.000 1.182 145 V CB -0.658 31.161 31.823 -0.005 0.000 0.955 145 V HN 0.402 nan 8.190 nan 0.000 0.443 146 V N 2.074 121.987 119.914 -0.001 0.000 5.782 146 V HA -0.270 3.849 4.120 -0.003 0.000 0.131 146 V C 1.060 177.153 176.094 -0.001 0.000 0.762 146 V CA 1.053 63.353 62.300 -0.001 0.000 0.505 146 V CB -1.285 30.538 31.823 -0.000 0.000 0.300 146 V HN 0.850 nan 8.190 nan 0.000 0.352 147 E N 2.924 123.123 120.200 -0.002 0.000 2.452 147 E HA 0.350 4.699 4.350 -0.003 0.000 0.261 147 E C 0.146 176.746 176.600 -0.001 0.000 0.987 147 E CA 0.108 56.508 56.400 -0.002 0.000 0.926 147 E CB 1.075 30.774 29.700 -0.002 0.000 0.934 147 E HN 0.703 nan 8.360 nan 0.000 0.452 148 V N 0.810 120.724 119.914 -0.001 0.000 3.156 148 V HA 0.419 4.537 4.120 -0.003 0.000 0.311 148 V C -0.730 175.363 176.094 -0.001 0.000 1.208 148 V CA -0.818 61.481 62.300 -0.001 0.000 1.063 148 V CB 2.121 33.943 31.823 -0.001 0.000 1.098 148 V HN 0.702 nan 8.190 nan 0.000 0.452 149 D N 0.940 121.339 120.400 -0.001 0.000 3.133 149 D HA 0.425 5.064 4.640 -0.003 0.000 0.288 149 D C -0.731 175.569 176.300 -0.001 0.000 1.346 149 D CA 0.163 54.162 54.000 -0.001 0.000 0.934 149 D CB 1.050 41.850 40.800 -0.001 0.000 1.042 149 D HN 0.736 nan 8.370 nan 0.000 0.506 150 D N 0.000 120.399 120.400 -0.001 0.000 6.856 150 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 150 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 150 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683