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 1fft_1_H DATA FIRST_RESID 19 DATA SEQUENCE HDAGGTKIFG FWIYLMSDCI LFSILFATYA VLVNGTAGGP TGKDIFELPF DATA SEQUENCE VLVETFLLLF SSITYGMAAI AMYKNNKSQV ISWLALTWLF GAGFIGMEIY DATA SEQUENCE EFHHLIVNGM GPDRSGFLSA FFALVGTHGL HVTSGLIWMA VLMVQIARRG DATA SEQUENCE LTSTNRTRIM CLSLFWHFLD VVWICVFTVV YLMGA 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.319 175.328 -0.014 0.000 0.993 19 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 19 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 20 D N 0.145 120.603 120.400 0.096 0.000 1.294 20 D HA -0.034 4.606 4.640 -0.000 0.000 0.844 20 D C 1.536 177.854 176.300 0.030 0.000 0.420 20 D CA 0.704 54.729 54.000 0.041 0.000 1.370 20 D CB -0.445 40.369 40.800 0.023 0.000 0.992 20 D HN 0.311 nan 8.370 nan 0.000 0.399 21 A N 1.319 124.161 122.820 0.037 0.000 2.209 21 A HA 0.343 4.663 4.320 -0.000 0.000 0.212 21 A C 1.953 179.561 177.584 0.041 0.000 1.158 21 A CA 1.831 53.889 52.037 0.034 0.000 0.742 21 A CB -0.669 18.348 19.000 0.028 0.000 0.790 21 A HN 0.331 nan 8.150 nan 0.000 0.472 22 G N 0.551 109.377 108.800 0.043 0.000 2.701 22 G HA2 0.010 3.970 3.960 -0.000 0.000 0.215 22 G HA3 0.010 3.970 3.960 -0.000 0.000 0.215 22 G C 1.192 176.118 174.900 0.043 0.000 1.297 22 G CA 0.859 45.982 45.100 0.038 0.000 0.807 22 G HN 0.873 nan 8.290 nan 0.000 0.608 23 G N -0.299 108.525 108.800 0.040 0.000 3.401 23 G HA2 0.393 4.353 3.960 -0.000 0.000 0.251 23 G HA3 0.393 4.353 3.960 -0.000 0.000 0.251 23 G C 0.862 175.815 174.900 0.088 0.000 0.960 23 G CA 0.568 45.705 45.100 0.063 0.000 1.900 23 G HN 0.339 nan 8.290 nan 0.000 0.645 24 T N 0.159 114.769 114.554 0.093 0.000 3.021 24 T HA 0.005 4.355 4.350 -0.000 0.000 0.245 24 T C 2.265 177.064 174.700 0.166 0.000 1.028 24 T CA 0.409 62.576 62.100 0.112 0.000 1.139 24 T CB 0.092 69.005 68.868 0.075 0.000 0.884 24 T HN 0.377 nan 8.240 nan 0.000 0.457 25 K N 0.786 121.276 120.400 0.150 0.000 2.442 25 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 25 K C 1.501 178.287 176.600 0.310 0.000 1.044 25 K CA 0.548 56.944 56.287 0.182 0.000 0.948 25 K CB -0.211 32.367 32.500 0.129 0.000 0.762 25 K HN 0.199 nan 8.250 nan 0.000 0.472 26 I N 0.304 121.072 120.570 0.330 0.000 2.130 26 I HA -0.202 3.968 4.170 -0.000 0.000 0.234 26 I C 1.871 178.301 176.117 0.522 0.000 1.067 26 I CA 1.169 62.776 61.300 0.512 0.000 1.339 26 I CB -0.436 37.765 38.000 0.335 0.000 1.073 26 I HN 0.014 nan 8.210 nan 0.000 0.405 27 F N 1.040 121.113 119.950 0.205 0.000 2.546 27 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 27 F C 2.072 177.986 175.800 0.190 0.000 1.120 27 F CA 0.941 59.051 58.000 0.184 0.000 1.456 27 F CB -0.336 38.717 39.000 0.089 0.000 1.088 27 F HN 0.067 nan 8.300 nan 0.000 0.572 28 G N -1.511 107.482 108.800 0.323 0.000 3.314 28 G HA2 0.023 3.983 3.960 -0.000 0.000 0.238 28 G HA3 0.023 3.983 3.960 -0.000 0.000 0.238 28 G C 0.617 175.654 174.900 0.227 0.000 1.184 28 G CA 0.573 45.795 45.100 0.203 0.000 0.806 28 G HN 0.514 nan 8.290 nan 0.000 0.536 29 F N -3.562 116.460 119.950 0.119 0.000 2.743 29 F HA 0.279 4.806 4.527 -0.000 0.000 0.356 29 F C 1.262 177.113 175.800 0.085 0.000 0.845 29 F CA -0.744 57.340 58.000 0.141 0.000 1.058 29 F CB -0.125 38.953 39.000 0.130 0.000 0.952 29 F HN 0.066 nan 8.300 nan 0.000 0.620 30 W N 1.906 122.565 121.300 -1.068 0.000 2.747 30 W HA 0.064 4.724 4.660 -0.000 0.000 0.244 30 W C 1.167 177.255 176.519 -0.718 0.000 1.270 30 W CA 1.529 58.199 57.345 -1.124 0.000 1.333 30 W CB 0.070 29.121 29.460 -0.682 0.000 1.139 30 W HN 0.248 nan 8.180 nan 0.000 0.662 31 I N -1.614 118.631 120.570 -0.542 0.000 4.032 31 I HA 0.031 4.201 4.170 -0.000 0.000 0.313 31 I C 1.922 177.837 176.117 -0.338 0.000 1.272 31 I CA 0.464 61.453 61.300 -0.518 0.000 1.307 31 I CB -0.561 37.242 38.000 -0.328 0.000 1.155 31 I HN 0.118 nan 8.210 nan 0.000 0.431 32 Y N 0.311 120.379 120.300 -0.387 0.000 2.569 32 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 32 Y C 1.760 177.442 175.900 -0.364 0.000 1.144 32 Y CA 0.567 58.498 58.100 -0.280 0.000 1.321 32 Y CB 0.276 38.657 38.460 -0.132 0.000 0.982 32 Y HN 0.169 nan 8.280 nan 0.000 0.558 33 L N -0.693 120.275 121.223 -0.425 0.000 2.179 33 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 33 L C 1.819 178.369 176.870 -0.534 0.000 1.096 33 L CA 0.192 54.659 54.840 -0.622 0.000 0.779 33 L CB -0.293 41.221 42.059 -0.908 0.000 0.922 33 L HN 0.227 nan 8.230 nan 0.000 0.443 34 M N -0.775 118.552 119.600 -0.454 0.000 2.706 34 M HA -0.118 4.362 4.480 -0.000 0.000 0.251 34 M C 2.109 178.286 176.300 -0.204 0.000 1.070 34 M CA 0.929 56.030 55.300 -0.332 0.000 1.073 34 M CB -1.375 31.037 32.600 -0.314 0.000 1.449 34 M HN 0.155 nan 8.290 nan 0.000 0.531 35 S N -0.244 115.348 115.700 -0.181 0.000 2.545 35 S HA 0.033 4.503 4.470 -0.000 0.000 0.232 35 S C 1.081 175.598 174.600 -0.138 0.000 1.070 35 S CA 0.108 58.248 58.200 -0.101 0.000 0.923 35 S CB 0.354 63.553 63.200 -0.001 0.000 0.806 35 S HN 0.411 nan 8.310 nan 0.000 0.506 36 D N 0.690 120.943 120.400 -0.245 0.000 2.368 36 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 36 D C 1.066 177.230 176.300 -0.226 0.000 1.112 36 D CA 0.075 53.911 54.000 -0.274 0.000 0.834 36 D CB 0.537 41.081 40.800 -0.426 0.000 0.953 36 D HN 0.393 nan 8.370 nan 0.000 0.505 37 C N -0.331 118.855 119.300 -0.190 0.000 2.689 37 C HA 0.210 4.670 4.460 -0.000 0.000 0.336 37 C C 2.171 177.192 174.990 0.052 0.000 1.304 37 C CA -0.168 58.837 59.018 -0.021 0.000 1.860 37 C CB -0.477 27.120 27.740 -0.239 0.000 2.405 37 C HN 0.175 nan 8.230 nan 0.000 0.557 38 I N 0.669 121.233 120.570 -0.010 0.000 2.703 38 I HA 0.152 4.322 4.170 -0.000 0.000 0.259 38 I C 1.982 178.144 176.117 0.076 0.000 1.151 38 I CA 0.943 62.259 61.300 0.026 0.000 1.470 38 I CB -0.521 37.474 38.000 -0.008 0.000 1.112 38 I HN 0.378 nan 8.210 nan 0.000 0.437 39 L N 0.303 121.565 121.223 0.065 0.000 1.990 39 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 39 L C 2.095 179.131 176.870 0.276 0.000 1.072 39 L CA 2.092 57.008 54.840 0.126 0.000 0.755 39 L CB -0.737 41.371 42.059 0.083 0.000 0.889 39 L HN 0.198 nan 8.230 nan 0.000 0.432 40 F N -0.845 119.142 119.950 0.062 0.000 2.722 40 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 40 F C 2.218 177.941 175.800 -0.128 0.000 1.175 40 F CA 0.246 58.231 58.000 -0.025 0.000 1.462 40 F CB -0.164 38.817 39.000 -0.030 0.000 1.111 40 F HN 0.450 nan 8.300 nan 0.000 0.592 41 S N -0.475 115.317 115.700 0.153 0.000 2.591 41 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 41 S C 1.608 176.300 174.600 0.154 0.000 1.074 41 S CA -0.056 58.202 58.200 0.097 0.000 0.925 41 S CB -0.494 62.754 63.200 0.080 0.000 0.818 41 S HN 0.194 nan 8.310 nan 0.000 0.535 42 I N 1.945 122.599 120.570 0.139 0.000 2.315 42 I HA 0.010 4.180 4.170 -0.000 0.000 0.248 42 I C 2.230 178.445 176.117 0.165 0.000 1.117 42 I CA 0.671 62.049 61.300 0.130 0.000 1.404 42 I CB -0.443 37.616 38.000 0.098 0.000 1.071 42 I HN 0.277 nan 8.210 nan 0.000 0.419 43 L N -0.424 120.915 121.223 0.193 0.000 1.990 43 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 43 L C 2.471 179.508 176.870 0.279 0.000 1.072 43 L CA 2.172 57.139 54.840 0.212 0.000 0.755 43 L CB -1.323 40.872 42.059 0.227 0.000 0.889 43 L HN 0.191 nan 8.230 nan 0.000 0.432 44 F N 0.382 120.360 119.950 0.048 0.000 2.154 44 F HA -0.219 4.308 4.527 -0.000 0.000 0.301 44 F C 2.551 178.407 175.800 0.093 0.000 1.087 44 F CA 1.112 59.126 58.000 0.024 0.000 1.274 44 F CB -0.954 38.042 39.000 -0.008 0.000 1.009 44 F HN 0.188 nan 8.300 nan 0.000 0.485 45 A N -0.575 122.401 122.820 0.260 0.000 1.902 45 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 45 A C 2.238 179.887 177.584 0.107 0.000 1.181 45 A CA 2.276 54.406 52.037 0.154 0.000 0.623 45 A CB -1.267 17.807 19.000 0.124 0.000 0.818 45 A HN 0.409 nan 8.150 nan 0.000 0.443 46 T N -1.449 113.176 114.554 0.117 0.000 2.643 46 T HA -0.240 4.110 4.350 -0.000 0.000 0.264 46 T C 1.839 176.565 174.700 0.045 0.000 1.045 46 T CA 1.559 63.701 62.100 0.070 0.000 1.155 46 T CB -0.768 68.150 68.868 0.084 0.000 0.863 46 T HN 0.547 nan 8.240 nan 0.000 0.420 47 Y N 2.637 122.901 120.300 -0.061 0.000 2.053 47 Y HA -0.169 4.381 4.550 -0.000 0.000 0.277 47 Y C 2.682 178.457 175.900 -0.208 0.000 1.159 47 Y CA 1.436 59.446 58.100 -0.150 0.000 1.125 47 Y CB -0.838 37.530 38.460 -0.153 0.000 0.969 47 Y HN 0.218 nan 8.280 nan 0.000 0.492 48 A N -0.749 122.174 122.820 0.173 0.000 2.204 48 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 48 A C 1.995 179.526 177.584 -0.088 0.000 1.165 48 A CA 1.963 54.030 52.037 0.050 0.000 0.671 48 A CB -1.087 17.959 19.000 0.076 0.000 0.792 48 A HN 0.422 nan 8.150 nan 0.000 0.473 49 V N -1.205 118.634 119.914 -0.126 0.000 2.602 49 V HA 0.089 4.209 4.120 -0.000 0.000 0.235 49 V C 1.496 177.432 176.094 -0.263 0.000 1.087 49 V CA 0.213 62.430 62.300 -0.140 0.000 1.117 49 V CB -0.479 31.296 31.823 -0.079 0.000 0.820 49 V HN 0.451 nan 8.190 nan 0.000 0.490 50 L N 2.870 123.903 121.223 -0.317 0.000 3.461 50 L HA 0.017 4.357 4.340 -0.000 0.000 0.246 50 L C 0.697 177.010 176.870 -0.927 0.000 1.454 50 L CA 1.241 55.810 54.840 -0.451 0.000 1.091 50 L CB -0.818 41.036 42.059 -0.342 0.000 1.512 50 L HN 0.441 nan 8.230 nan 0.000 0.444 51 V N -2.616 116.811 119.914 -0.812 0.000 3.570 51 V HA 0.204 4.324 4.120 -0.000 0.000 0.193 51 V C 1.525 177.427 176.094 -0.320 0.000 1.386 51 V CA -0.231 61.415 62.300 -1.091 0.000 1.285 51 V CB -0.309 31.010 31.823 -0.841 0.000 1.237 51 V HN 0.291 nan 8.190 nan 0.000 0.553 52 N N 2.497 121.082 118.700 -0.192 0.000 2.724 52 N HA -0.024 4.716 4.740 -0.000 0.000 0.198 52 N C 1.493 176.976 175.510 -0.046 0.000 1.301 52 N CA 1.216 54.227 53.050 -0.066 0.000 0.942 52 N CB -0.019 38.431 38.487 -0.062 0.000 1.033 52 N HN 0.776 nan 8.380 nan 0.000 0.447 53 G N 0.140 108.900 108.800 -0.066 0.000 2.956 53 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.207 53 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.207 53 G C -0.028 174.881 174.900 0.014 0.000 1.162 53 G CA 0.006 45.085 45.100 -0.036 0.000 0.796 53 G HN 0.152 nan 8.290 nan 0.000 0.527 54 T N -0.761 113.820 114.554 0.045 0.000 0.561 54 T HA -0.100 4.250 4.350 -0.000 0.000 0.771 54 T C 0.548 175.270 174.700 0.037 0.000 0.992 54 T CA -0.003 62.117 62.100 0.034 0.000 4.065 54 T CB -0.967 67.902 68.868 0.002 0.000 2.296 54 T HN 1.231 nan 8.240 nan 0.000 0.396 55 A N 3.417 126.234 122.820 -0.005 0.000 2.535 55 A HA 0.497 4.817 4.320 -0.000 0.000 0.290 55 A C 1.141 178.689 177.584 -0.060 0.000 1.270 55 A CA 0.387 52.379 52.037 -0.074 0.000 0.937 55 A CB -0.266 18.627 19.000 -0.179 0.000 1.096 55 A HN 1.413 nan 8.150 nan 0.000 0.534 56 G N 2.039 110.817 108.800 -0.037 0.000 2.546 56 G HA2 0.556 4.516 3.960 -0.000 0.000 0.320 56 G HA3 0.556 4.516 3.960 -0.000 0.000 0.320 56 G C 0.960 175.830 174.900 -0.050 0.000 0.984 56 G CA 0.474 45.551 45.100 -0.037 0.000 1.183 56 G HN 1.881 nan 8.290 nan 0.000 0.443 57 G N 4.481 113.246 108.800 -0.058 0.000 2.620 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.315 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.315 57 G C -1.756 173.095 174.900 -0.081 0.000 1.179 57 G CA -0.045 45.018 45.100 -0.062 0.000 0.971 57 G HN 0.836 nan 8.290 nan 0.000 0.544 58 P HA 0.339 nan 4.420 nan 0.000 0.253 58 P C -0.436 176.786 177.300 -0.129 0.000 1.159 58 P CA 1.270 64.313 63.100 -0.095 0.000 0.779 58 P CB 0.252 31.903 31.700 -0.080 0.000 0.745 59 T N 2.277 116.737 114.554 -0.157 0.000 3.109 59 T HA 0.485 4.835 4.350 -0.000 0.000 0.311 59 T C 0.058 174.620 174.700 -0.229 0.000 1.011 59 T CA -0.686 61.281 62.100 -0.223 0.000 1.026 59 T CB 1.736 70.455 68.868 -0.249 0.000 1.047 59 T HN 0.271 nan 8.240 nan 0.000 0.448 60 G N 2.822 111.454 108.800 -0.280 0.000 2.320 60 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 60 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 60 G C -0.298 174.419 174.900 -0.304 0.000 1.126 60 G CA -0.541 44.397 45.100 -0.271 0.000 0.896 60 G HN 0.554 nan 8.290 nan 0.000 0.436 61 K N 1.474 121.744 120.400 -0.217 0.000 2.090 61 K HA 0.360 4.680 4.320 -0.000 0.000 0.249 61 K C -0.905 175.589 176.600 -0.176 0.000 0.995 61 K CA -0.744 55.420 56.287 -0.206 0.000 0.914 61 K CB 1.614 34.038 32.500 -0.126 0.000 1.057 61 K HN 0.479 nan 8.250 nan 0.000 0.462 62 D N 1.689 121.973 120.400 -0.194 0.000 2.649 62 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 62 D C -0.767 175.473 176.300 -0.100 0.000 1.112 62 D CA -0.510 53.393 54.000 -0.161 0.000 0.850 62 D CB 1.146 41.768 40.800 -0.297 0.000 1.399 62 D HN 0.370 nan 8.370 nan 0.000 0.503 63 I N 2.813 123.383 120.570 -0.000 0.000 2.474 63 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 63 I C 0.395 176.588 176.117 0.126 0.000 1.048 63 I CA -0.671 60.698 61.300 0.115 0.000 1.383 63 I CB 0.627 38.691 38.000 0.105 0.000 1.412 63 I HN 0.282 nan 8.210 nan 0.000 0.531 64 F N 5.507 125.538 119.950 0.134 0.000 2.685 64 F HA 0.116 4.643 4.527 -0.000 0.000 0.349 64 F C 1.117 176.984 175.800 0.112 0.000 1.294 64 F CA 0.402 58.507 58.000 0.176 0.000 1.201 64 F CB -0.682 38.417 39.000 0.166 0.000 1.615 64 F HN 0.566 nan 8.300 nan 0.000 0.674 65 E N 0.053 120.391 120.200 0.231 0.000 3.297 65 E HA 0.079 4.429 4.350 -0.000 0.000 0.232 65 E C 1.846 178.584 176.600 0.230 0.000 1.143 65 E CA -0.025 56.502 56.400 0.211 0.000 1.741 65 E CB -0.022 29.770 29.700 0.153 0.000 1.925 65 E HN 0.335 nan 8.360 nan 0.000 0.924 66 L N 2.614 123.948 121.223 0.185 0.000 2.017 66 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 66 L C -0.923 176.048 176.870 0.168 0.000 1.073 66 L CA 1.133 56.080 54.840 0.178 0.000 0.745 66 L CB -0.833 41.345 42.059 0.199 0.000 0.894 66 L HN 0.120 nan 8.230 nan 0.000 0.432 67 P HA -0.123 nan 4.420 nan 0.000 0.269 67 P C 0.219 177.370 177.300 -0.249 0.000 1.461 67 P CA 1.004 64.064 63.100 -0.067 0.000 0.809 67 P CB -0.030 31.665 31.700 -0.008 0.000 1.503 68 F N -1.119 118.753 119.950 -0.130 0.000 2.767 68 F HA 0.130 4.657 4.527 -0.000 0.000 0.329 68 F C 1.527 177.330 175.800 0.005 0.000 0.912 68 F CA 0.286 58.233 58.000 -0.087 0.000 1.115 68 F CB 0.153 39.148 39.000 -0.009 0.000 0.936 68 F HN -0.341 nan 8.300 nan 0.000 0.624 69 V N 0.872 120.800 119.914 0.023 0.000 2.825 69 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 69 V C 2.094 178.180 176.094 -0.014 0.000 1.068 69 V CA 1.336 63.605 62.300 -0.052 0.000 1.088 69 V CB -0.019 31.828 31.823 0.040 0.000 0.733 69 V HN 0.296 nan 8.190 nan 0.000 0.468 70 L N -0.563 120.708 121.223 0.079 0.000 2.023 70 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 70 L C 2.464 179.530 176.870 0.326 0.000 1.073 70 L CA 1.222 56.173 54.840 0.184 0.000 0.745 70 L CB -0.390 41.782 42.059 0.187 0.000 0.900 70 L HN 0.182 nan 8.230 nan 0.000 0.435 71 V N -0.327 119.754 119.914 0.279 0.000 2.233 71 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 71 V C 2.451 178.586 176.094 0.067 0.000 1.050 71 V CA 1.956 64.439 62.300 0.305 0.000 1.010 71 V CB -0.529 31.387 31.823 0.155 0.000 0.637 71 V HN 0.393 nan 8.190 nan 0.000 0.444 72 E N 0.473 120.590 120.200 -0.137 0.000 2.055 72 E HA -0.231 4.119 4.350 -0.000 0.000 0.209 72 E C 2.260 178.858 176.600 -0.004 0.000 1.036 72 E CA 2.400 58.689 56.400 -0.186 0.000 0.849 72 E CB -1.011 28.449 29.700 -0.399 0.000 0.767 72 E HN 0.632 nan 8.360 nan 0.000 0.461 73 T N 0.473 115.035 114.554 0.013 0.000 2.505 73 T HA -0.248 4.102 4.350 -0.000 0.000 0.259 73 T C 1.510 176.419 174.700 0.348 0.000 1.158 73 T CA 1.795 63.966 62.100 0.118 0.000 1.190 73 T CB -0.844 68.037 68.868 0.021 0.000 0.864 73 T HN 0.231 nan 8.240 nan 0.000 0.413 74 F N 1.421 121.310 119.950 -0.102 0.000 2.373 74 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 74 F C 1.822 177.563 175.800 -0.100 0.000 1.080 74 F CA 0.170 57.944 58.000 -0.377 0.000 1.417 74 F CB -0.590 37.547 39.000 -1.437 0.000 1.070 74 F HN 0.085 nan 8.300 nan 0.000 0.546 75 L N -0.694 120.514 121.223 -0.024 0.000 2.209 75 L HA -0.014 4.325 4.340 -0.000 0.000 0.207 75 L C 1.879 178.730 176.870 -0.031 0.000 1.094 75 L CA 1.347 56.149 54.840 -0.063 0.000 0.790 75 L CB -0.717 41.309 42.059 -0.055 0.000 0.932 75 L HN -0.027 nan 8.230 nan 0.000 0.447 76 L N -0.397 120.843 121.223 0.028 0.000 2.191 76 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 76 L C 2.450 179.209 176.870 -0.186 0.000 1.103 76 L CA 1.473 56.265 54.840 -0.080 0.000 0.769 76 L CB -1.208 40.856 42.059 0.007 0.000 0.908 76 L HN 0.371 nan 8.230 nan 0.000 0.438 77 L N -1.778 119.383 121.223 -0.104 0.000 2.141 77 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 77 L C 2.490 179.325 176.870 -0.058 0.000 1.094 77 L CA 0.906 55.658 54.840 -0.147 0.000 0.763 77 L CB -0.656 41.423 42.059 0.033 0.000 0.908 77 L HN 0.087 nan 8.230 nan 0.000 0.437 78 F N -0.413 119.439 119.950 -0.163 0.000 2.236 78 F HA -0.259 4.268 4.527 -0.000 0.000 0.302 78 F C 2.089 177.881 175.800 -0.014 0.000 1.073 78 F CA 1.233 59.179 58.000 -0.091 0.000 1.336 78 F CB 0.258 39.164 39.000 -0.156 0.000 1.040 78 F HN -0.008 nan 8.300 nan 0.000 0.507 79 S N -1.283 114.523 115.700 0.176 0.000 2.843 79 S HA 0.110 4.580 4.470 -0.000 0.000 0.249 79 S C 0.926 175.462 174.600 -0.106 0.000 1.047 79 S CA 0.176 58.402 58.200 0.044 0.000 1.042 79 S CB 0.093 63.199 63.200 -0.156 0.000 0.936 79 S HN 0.243 nan 8.310 nan 0.000 0.531 80 S N 0.716 116.352 115.700 -0.107 0.000 2.557 80 S HA 0.360 4.830 4.470 -0.000 0.000 0.223 80 S C 0.913 175.539 174.600 0.044 0.000 0.969 80 S CA -0.188 57.916 58.200 -0.161 0.000 0.927 80 S CB -0.098 62.879 63.200 -0.373 0.000 0.806 80 S HN 0.566 nan 8.310 nan 0.000 0.489 81 I N -0.062 120.554 120.570 0.078 0.000 4.864 81 I HA 0.140 4.310 4.170 -0.000 0.000 0.337 81 I C 1.577 177.770 176.117 0.127 0.000 1.283 81 I CA 0.393 61.738 61.300 0.075 0.000 1.350 81 I CB -0.800 37.182 38.000 -0.030 0.000 1.412 81 I HN 0.131 nan 8.210 nan 0.000 0.487 82 T N 0.656 115.342 114.554 0.220 0.000 2.937 82 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 82 T C 1.519 176.468 174.700 0.416 0.000 1.051 82 T CA 1.319 63.594 62.100 0.291 0.000 1.141 82 T CB -0.070 69.038 68.868 0.401 0.000 0.879 82 T HN 0.103 nan 8.240 nan 0.000 0.459 83 Y N 0.777 121.208 120.300 0.218 0.000 2.466 83 Y HA 0.405 4.955 4.550 -0.000 0.000 0.272 83 Y C 2.099 178.060 175.900 0.102 0.000 1.169 83 Y CA -0.894 57.388 58.100 0.302 0.000 1.285 83 Y CB -0.435 38.331 38.460 0.510 0.000 1.078 83 Y HN 0.225 nan 8.280 nan 0.000 0.523 84 G N -1.074 107.839 108.800 0.188 0.000 2.789 84 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.207 84 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.207 84 G C 1.636 176.382 174.900 -0.258 0.000 1.153 84 G CA 0.551 45.519 45.100 -0.221 0.000 0.847 84 G HN 0.230 nan 8.290 nan 0.000 0.615 85 M N 1.904 121.413 119.600 -0.152 0.000 2.240 85 M HA -0.239 4.241 4.480 -0.000 0.000 0.250 85 M C 2.463 178.563 176.300 -0.334 0.000 1.075 85 M CA 2.660 57.841 55.300 -0.199 0.000 1.072 85 M CB -0.350 32.153 32.600 -0.161 0.000 1.305 85 M HN 0.271 nan 8.290 nan 0.000 0.414 86 A N -0.130 122.373 122.820 -0.528 0.000 1.835 86 A HA 0.140 4.460 4.320 -0.000 0.000 0.215 86 A C 2.026 179.358 177.584 -0.420 0.000 1.199 86 A CA 1.915 53.372 52.037 -0.966 0.000 0.615 86 A CB -1.599 16.101 19.000 -2.165 0.000 0.838 86 A HN 0.839 nan 8.150 nan 0.000 0.444 87 A N -1.253 121.381 122.820 -0.309 0.000 2.478 87 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 87 A C 1.035 178.414 177.584 -0.341 0.000 1.480 87 A CA 0.384 52.252 52.037 -0.282 0.000 1.308 87 A CB -0.767 17.962 19.000 -0.451 0.000 0.899 87 A HN 0.508 nan 8.150 nan 0.000 0.600 88 I N -3.474 116.940 120.570 -0.260 0.000 4.770 88 I HA 0.262 4.432 4.170 -0.000 0.000 0.327 88 I C 1.468 177.496 176.117 -0.148 0.000 1.271 88 I CA 0.954 62.130 61.300 -0.208 0.000 1.320 88 I CB 0.703 38.584 38.000 -0.198 0.000 1.319 88 I HN 0.379 nan 8.210 nan 0.000 0.462 89 A N -0.595 122.138 122.820 -0.144 0.000 3.381 89 A HA 0.036 4.356 4.320 -0.000 0.000 0.198 89 A C 1.426 178.959 177.584 -0.085 0.000 1.370 89 A CA -0.142 51.836 52.037 -0.099 0.000 1.349 89 A CB -0.252 18.694 19.000 -0.091 0.000 1.095 89 A HN -0.073 nan 8.150 nan 0.000 0.475 90 M N 0.683 120.202 119.600 -0.136 0.000 2.706 90 M HA -0.148 4.332 4.480 -0.000 0.000 0.266 90 M C 0.912 177.221 176.300 0.015 0.000 1.060 90 M CA 1.478 56.704 55.300 -0.124 0.000 1.070 90 M CB -1.927 30.497 32.600 -0.294 0.000 1.241 90 M HN 0.457 nan 8.290 nan 0.000 0.488 91 Y N 1.131 121.382 120.300 -0.083 0.000 2.480 91 Y HA 0.009 4.559 4.550 -0.000 0.000 0.338 91 Y C 0.853 176.702 175.900 -0.085 0.000 1.220 91 Y CA -1.027 57.023 58.100 -0.084 0.000 1.430 91 Y CB 0.119 38.518 38.460 -0.102 0.000 1.311 91 Y HN 0.161 nan 8.280 nan 0.000 0.575 92 K N 3.734 124.189 120.400 0.092 0.000 2.323 92 K HA -0.223 4.097 4.320 -0.000 0.000 0.262 92 K C 0.370 176.967 176.600 -0.005 0.000 1.238 92 K CA 0.185 56.484 56.287 0.019 0.000 1.249 92 K CB -0.358 32.139 32.500 -0.005 0.000 0.805 92 K HN 0.574 nan 8.250 nan 0.000 0.489 93 N N 2.914 121.598 118.700 -0.026 0.000 2.226 93 N HA -0.149 4.591 4.740 -0.000 0.000 0.232 93 N C -0.346 175.134 175.510 -0.050 0.000 1.255 93 N CA 0.859 53.878 53.050 -0.052 0.000 0.855 93 N CB 0.423 38.877 38.487 -0.055 0.000 1.095 93 N HN 0.518 nan 8.380 nan 0.000 0.444 94 N N 1.354 120.015 118.700 -0.065 0.000 2.595 94 N HA 0.013 4.753 4.740 -0.000 0.000 0.291 94 N C 0.163 175.641 175.510 -0.052 0.000 1.706 94 N CA -0.334 52.684 53.050 -0.054 0.000 0.867 94 N CB 0.655 39.107 38.487 -0.058 0.000 1.414 94 N HN 0.612 nan 8.380 nan 0.000 0.492 95 K N 0.548 120.917 120.400 -0.052 0.000 2.158 95 K HA -0.352 3.968 4.320 -0.000 0.000 0.151 95 K C 1.506 178.079 176.600 -0.045 0.000 0.850 95 K CA 2.236 58.496 56.287 -0.046 0.000 0.360 95 K CB -1.617 30.864 32.500 -0.032 0.000 0.730 95 K HN 0.062 nan 8.250 nan 0.000 0.797 96 S N 0.101 115.785 115.700 -0.026 0.000 2.389 96 S HA -0.281 4.189 4.470 -0.000 0.000 0.231 96 S C 1.648 176.241 174.600 -0.011 0.000 1.052 96 S CA 2.382 60.577 58.200 -0.008 0.000 1.053 96 S CB -0.345 62.861 63.200 0.010 0.000 0.886 96 S HN 0.457 nan 8.310 nan 0.000 0.456 97 Q N 0.071 119.846 119.800 -0.042 0.000 2.631 97 Q HA -0.048 4.292 4.340 -0.000 0.000 0.220 97 Q C 0.215 176.090 176.000 -0.208 0.000 0.978 97 Q CA 0.685 56.426 55.803 -0.104 0.000 0.961 97 Q CB -0.068 28.593 28.738 -0.129 0.000 0.988 97 Q HN 0.541 nan 8.270 nan 0.000 0.567 98 V N -0.557 119.287 119.914 -0.117 0.000 3.276 98 V HA 0.055 4.175 4.120 -0.000 0.000 0.319 98 V C 0.453 176.526 176.094 -0.034 0.000 1.476 98 V CA 0.025 62.251 62.300 -0.123 0.000 1.097 98 V CB 0.578 32.328 31.823 -0.121 0.000 0.988 98 V HN 0.160 nan 8.190 nan 0.000 0.473 99 I N 0.226 120.809 120.570 0.022 0.000 3.739 99 I HA 0.060 4.230 4.170 -0.000 0.000 0.272 99 I C 2.531 178.717 176.117 0.116 0.000 1.167 99 I CA 1.552 62.879 61.300 0.045 0.000 1.386 99 I CB -0.426 37.585 38.000 0.019 0.000 1.490 99 I HN 0.205 nan 8.210 nan 0.000 0.452 100 S N 0.287 116.081 115.700 0.157 0.000 2.402 100 S HA -0.236 4.234 4.470 -0.000 0.000 0.233 100 S C 1.828 176.555 174.600 0.213 0.000 1.030 100 S CA 1.156 59.462 58.200 0.177 0.000 1.003 100 S CB -0.946 62.371 63.200 0.195 0.000 0.813 100 S HN 0.479 nan 8.310 nan 0.000 0.477 101 W N 1.145 122.434 121.300 -0.019 0.000 2.407 101 W HA 0.245 4.905 4.660 -0.000 0.000 0.305 101 W C 2.300 178.783 176.519 -0.061 0.000 1.196 101 W CA 0.183 57.502 57.345 -0.043 0.000 1.311 101 W CB -1.126 28.305 29.460 -0.047 0.000 1.135 101 W HN 0.321 nan 8.180 nan 0.000 0.514 102 L N 0.986 122.319 121.223 0.183 0.000 2.013 102 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 102 L C 2.429 179.358 176.870 0.099 0.000 1.073 102 L CA 2.569 57.449 54.840 0.065 0.000 0.753 102 L CB -1.369 40.696 42.059 0.010 0.000 0.890 102 L HN -0.026 nan 8.230 nan 0.000 0.432 103 A N -0.471 122.429 122.820 0.134 0.000 1.859 103 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 103 A C 2.287 179.966 177.584 0.159 0.000 1.209 103 A CA 2.403 54.557 52.037 0.195 0.000 0.639 103 A CB -1.358 17.732 19.000 0.150 0.000 0.835 103 A HN 0.516 nan 8.150 nan 0.000 0.450 104 L N -0.268 120.984 121.223 0.048 0.000 1.997 104 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 104 L C 2.536 179.393 176.870 -0.022 0.000 1.074 104 L CA 3.108 57.933 54.840 -0.024 0.000 0.763 104 L CB -1.110 40.822 42.059 -0.211 0.000 0.890 104 L HN 0.476 nan 8.230 nan 0.000 0.434 105 T N -1.331 113.164 114.554 -0.097 0.000 2.624 105 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 105 T C 1.318 176.080 174.700 0.103 0.000 1.041 105 T CA 1.945 63.964 62.100 -0.134 0.000 1.159 105 T CB -0.823 67.930 68.868 -0.191 0.000 0.863 105 T HN 0.672 nan 8.240 nan 0.000 0.434 106 W N 1.851 123.138 121.300 -0.021 0.000 2.392 106 W HA 0.039 4.699 4.660 -0.000 0.000 0.279 106 W C 1.665 178.269 176.519 0.142 0.000 1.225 106 W CA 0.314 57.703 57.345 0.074 0.000 1.233 106 W CB -0.832 28.662 29.460 0.057 0.000 1.122 106 W HN 0.236 nan 8.180 nan 0.000 0.561 107 L N -0.862 120.444 121.223 0.139 0.000 1.988 107 L HA -0.233 4.107 4.340 -0.000 0.000 0.207 107 L C 2.487 179.455 176.870 0.164 0.000 1.071 107 L CA 1.349 56.207 54.840 0.030 0.000 0.744 107 L CB -1.288 40.841 42.059 0.117 0.000 0.893 107 L HN -0.214 nan 8.230 nan 0.000 0.433 108 F N 0.670 120.625 119.950 0.007 0.000 2.236 108 F HA -0.160 4.367 4.527 -0.000 0.000 0.302 108 F C 2.306 178.194 175.800 0.146 0.000 1.073 108 F CA 0.855 58.893 58.000 0.062 0.000 1.336 108 F CB -1.577 37.470 39.000 0.078 0.000 1.040 108 F HN 0.044 nan 8.300 nan 0.000 0.507 109 G N 0.003 109.032 108.800 0.382 0.000 2.877 109 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.211 109 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.211 109 G C 1.961 176.982 174.900 0.201 0.000 1.367 109 G CA 1.474 46.816 45.100 0.403 0.000 0.807 109 G HN 0.443 nan 8.290 nan 0.000 0.666 110 A N 0.516 123.354 122.820 0.030 0.000 2.009 110 A HA -0.021 4.299 4.320 -0.000 0.000 0.222 110 A C 2.630 180.187 177.584 -0.046 0.000 1.175 110 A CA 2.608 54.618 52.037 -0.044 0.000 0.651 110 A CB -1.260 17.633 19.000 -0.179 0.000 0.815 110 A HN 0.867 nan 8.150 nan 0.000 0.459 111 G N -1.141 107.637 108.800 -0.037 0.000 2.604 111 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 111 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 111 G C 1.381 176.254 174.900 -0.044 0.000 1.265 111 G CA 1.110 46.168 45.100 -0.071 0.000 0.804 111 G HN 0.530 nan 8.290 nan 0.000 0.579 112 F N 1.058 120.932 119.950 -0.125 0.000 2.141 112 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 112 F C 2.262 177.937 175.800 -0.209 0.000 1.079 112 F CA 1.342 59.223 58.000 -0.199 0.000 1.264 112 F CB -0.129 38.709 39.000 -0.271 0.000 1.011 112 F HN 0.077 nan 8.300 nan 0.000 0.487 113 I N 0.248 120.718 120.570 -0.168 0.000 2.761 113 I HA -0.038 4.132 4.170 -0.000 0.000 0.261 113 I C 2.698 178.693 176.117 -0.203 0.000 1.198 113 I CA 1.155 62.323 61.300 -0.220 0.000 1.482 113 I CB -1.418 36.537 38.000 -0.074 0.000 1.100 113 I HN 0.195 nan 8.210 nan 0.000 0.445 114 G N 0.380 109.092 108.800 -0.146 0.000 2.484 114 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 114 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 114 G C 1.680 176.550 174.900 -0.050 0.000 1.219 114 G CA 0.701 45.747 45.100 -0.090 0.000 0.791 114 G HN 0.267 nan 8.290 nan 0.000 0.550 115 M N 0.511 120.066 119.600 -0.074 0.000 2.202 115 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 115 M C 2.182 178.511 176.300 0.049 0.000 1.063 115 M CA 1.032 56.355 55.300 0.040 0.000 1.097 115 M CB -0.296 32.302 32.600 -0.003 0.000 1.382 115 M HN 0.115 nan 8.290 nan 0.000 0.413 116 E N 0.354 120.462 120.200 -0.154 0.000 2.401 116 E HA -0.092 4.258 4.350 -0.000 0.000 0.199 116 E C 1.642 178.089 176.600 -0.255 0.000 1.023 116 E CA 1.025 57.315 56.400 -0.183 0.000 0.859 116 E CB -0.001 29.452 29.700 -0.411 0.000 0.780 116 E HN 0.643 nan 8.360 nan 0.000 0.523 117 I N -1.487 119.026 120.570 -0.096 0.000 3.971 117 I HA -0.099 4.071 4.170 -0.000 0.000 0.303 117 I C 2.013 178.289 176.117 0.266 0.000 1.233 117 I CA -0.057 61.204 61.300 -0.065 0.000 1.346 117 I CB -0.101 37.869 38.000 -0.049 0.000 1.273 117 I HN -0.060 nan 8.210 nan 0.000 0.448 118 Y N 2.636 123.035 120.300 0.165 0.000 2.097 118 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 118 Y C 2.450 178.533 175.900 0.306 0.000 1.152 118 Y CA 2.269 60.505 58.100 0.227 0.000 1.136 118 Y CB -0.324 38.207 38.460 0.118 0.000 0.975 118 Y HN 0.170 nan 8.280 nan 0.000 0.498 119 E N -0.135 120.250 120.200 0.309 0.000 2.021 119 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 119 E C 2.009 178.790 176.600 0.302 0.000 1.015 119 E CA 2.169 58.747 56.400 0.296 0.000 0.824 119 E CB -0.821 29.107 29.700 0.379 0.000 0.762 119 E HN 0.349 nan 8.360 nan 0.000 0.454 120 F N 0.974 120.976 119.950 0.087 0.000 2.032 120 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 120 F C 2.646 178.456 175.800 0.015 0.000 1.125 120 F CA 2.066 60.102 58.000 0.060 0.000 1.202 120 F CB -1.402 37.631 39.000 0.056 0.000 0.958 120 F HN 0.278 nan 8.300 nan 0.000 0.491 121 H N -0.903 118.323 119.070 0.261 0.000 2.272 121 H HA -0.300 4.256 4.556 -0.000 0.000 0.289 121 H C 2.290 177.648 175.328 0.050 0.000 1.100 121 H CA 2.336 58.465 56.048 0.135 0.000 1.209 121 H CB -1.293 28.541 29.762 0.120 0.000 1.348 121 H HN 0.451 nan 8.280 nan 0.000 0.481 122 H N 0.764 119.866 119.070 0.053 0.000 2.489 122 H HA -0.045 4.511 4.556 -0.000 0.000 0.295 122 H C 1.698 176.987 175.328 -0.064 0.000 1.082 122 H CA 1.101 57.100 56.048 -0.081 0.000 1.295 122 H CB -0.582 29.040 29.762 -0.234 0.000 1.380 122 H HN 0.236 nan 8.280 nan 0.000 0.548 123 L N 0.381 121.355 121.223 -0.414 0.000 2.685 123 L HA 0.236 4.576 4.340 -0.000 0.000 0.233 123 L C 0.443 177.146 176.870 -0.277 0.000 1.173 123 L CA 0.133 54.665 54.840 -0.512 0.000 0.961 123 L CB 0.305 42.054 42.059 -0.516 0.000 1.217 123 L HN 0.381 nan 8.230 nan 0.000 0.478 124 I N -2.684 117.817 120.570 -0.116 0.000 4.461 124 I HA -0.008 4.162 4.170 -0.000 0.000 0.364 124 I C 1.200 177.331 176.117 0.023 0.000 1.246 124 I CA 0.068 61.353 61.300 -0.024 0.000 1.230 124 I CB 1.045 39.084 38.000 0.066 0.000 1.929 124 I HN -0.121 nan 8.210 nan 0.000 0.660 125 V N 0.991 120.917 119.914 0.020 0.000 2.599 125 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 125 V C 2.037 178.140 176.094 0.015 0.000 1.046 125 V CA 1.498 63.825 62.300 0.044 0.000 1.065 125 V CB -0.298 31.564 31.823 0.066 0.000 0.703 125 V HN 0.409 nan 8.190 nan 0.000 0.464 126 N N 1.045 119.737 118.700 -0.014 0.000 2.148 126 N HA -0.029 4.711 4.740 -0.000 0.000 0.186 126 N C 1.389 176.877 175.510 -0.037 0.000 1.031 126 N CA 1.226 54.262 53.050 -0.024 0.000 0.848 126 N CB -0.393 38.069 38.487 -0.042 0.000 1.005 126 N HN 0.462 nan 8.380 nan 0.000 0.427 127 G N 1.436 110.198 108.800 -0.064 0.000 2.428 127 G HA2 0.138 4.098 3.960 -0.000 0.000 0.293 127 G HA3 0.138 4.098 3.960 -0.000 0.000 0.293 127 G C 0.281 175.169 174.900 -0.020 0.000 1.059 127 G CA -0.352 44.714 45.100 -0.056 0.000 1.194 127 G HN 0.209 nan 8.290 nan 0.000 0.435 128 M N 3.966 123.560 119.600 -0.009 0.000 3.722 128 M HA 0.266 4.746 4.480 -0.000 0.000 0.183 128 M C 1.410 177.719 176.300 0.015 0.000 1.485 128 M CA 1.129 56.434 55.300 0.007 0.000 1.685 128 M CB -0.667 31.936 32.600 0.006 0.000 1.198 128 M HN 0.865 nan 8.290 nan 0.000 0.494 129 G N 0.789 109.602 108.800 0.021 0.000 3.700 129 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.211 129 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.211 129 G C -2.201 172.719 174.900 0.033 0.000 1.777 129 G CA -0.795 44.325 45.100 0.033 0.000 1.460 129 G HN 0.488 nan 8.290 nan 0.000 0.615 130 P HA 0.314 nan 4.420 nan 0.000 0.260 130 P C -0.667 176.639 177.300 0.011 0.000 1.172 130 P CA 0.736 63.847 63.100 0.018 0.000 0.760 130 P CB 0.420 32.124 31.700 0.006 0.000 0.773 131 D N 2.929 123.348 120.400 0.032 0.000 2.229 131 D HA 0.414 5.053 4.640 -0.000 0.000 0.249 131 D C -0.227 176.079 176.300 0.010 0.000 1.027 131 D CA -0.669 53.347 54.000 0.026 0.000 0.923 131 D CB 1.986 42.856 40.800 0.117 0.000 1.174 131 D HN 0.258 nan 8.370 nan 0.000 0.443 132 R N 0.358 120.847 120.500 -0.018 0.000 2.774 132 R HA 0.437 4.777 4.340 -0.000 0.000 0.272 132 R C -0.940 175.353 176.300 -0.012 0.000 1.000 132 R CA -0.513 55.579 56.100 -0.015 0.000 0.906 132 R CB 1.648 31.929 30.300 -0.031 0.000 1.227 132 R HN 0.736 nan 8.270 nan 0.000 0.468 133 S N -0.344 115.356 115.700 -0.000 0.000 3.657 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.793 133 S C 0.678 175.297 174.600 0.033 0.000 1.375 133 S CA 0.811 59.018 58.200 0.012 0.000 1.212 133 S CB -0.876 62.331 63.200 0.010 0.000 0.468 133 S HN 0.997 nan 8.310 nan 0.000 0.550 134 G N 0.318 109.135 108.800 0.027 0.000 2.662 134 G HA2 0.197 4.157 3.960 -0.000 0.000 0.212 134 G HA3 0.197 4.157 3.960 -0.000 0.000 0.212 134 G C 0.938 175.863 174.900 0.042 0.000 1.141 134 G CA 0.521 45.629 45.100 0.013 0.000 0.797 134 G HN 0.661 nan 8.290 nan 0.000 0.531 135 F N -0.271 119.628 119.950 -0.086 0.000 2.771 135 F HA 0.258 4.785 4.527 -0.000 0.000 0.299 135 F C 1.470 177.219 175.800 -0.085 0.000 1.177 135 F CA 0.076 57.999 58.000 -0.128 0.000 1.450 135 F CB 0.531 39.415 39.000 -0.194 0.000 1.114 135 F HN 0.077 nan 8.300 nan 0.000 0.587 136 L N -1.368 119.942 121.223 0.144 0.000 3.366 136 L HA 0.202 4.542 4.340 -0.000 0.000 0.304 136 L C 0.823 177.788 176.870 0.159 0.000 1.292 136 L CA 0.117 54.974 54.840 0.029 0.000 1.012 136 L CB 0.320 42.275 42.059 -0.173 0.000 1.414 136 L HN -0.065 nan 8.230 nan 0.000 0.603 137 S N -1.475 114.379 115.700 0.257 0.000 3.393 137 S HA 0.319 4.789 4.470 -0.000 0.000 0.209 137 S C 1.884 176.652 174.600 0.279 0.000 0.897 137 S CA 0.681 59.054 58.200 0.288 0.000 0.825 137 S CB -0.202 63.089 63.200 0.152 0.000 0.898 137 S HN 0.296 nan 8.310 nan 0.000 0.615 138 A N 1.712 124.651 122.820 0.198 0.000 1.849 138 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 138 A C 2.027 179.802 177.584 0.319 0.000 1.202 138 A CA 2.240 54.401 52.037 0.208 0.000 0.629 138 A CB -1.577 17.515 19.000 0.153 0.000 0.834 138 A HN 0.741 nan 8.150 nan 0.000 0.447 139 F N -0.462 119.668 119.950 0.299 0.000 2.063 139 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 139 F C 1.994 177.931 175.800 0.229 0.000 1.109 139 F CA 2.065 60.234 58.000 0.282 0.000 1.212 139 F CB -0.597 38.576 39.000 0.288 0.000 0.973 139 F HN 0.313 nan 8.300 nan 0.000 0.480 140 F N -0.243 119.797 119.950 0.149 0.000 2.380 140 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 140 F C 1.843 177.600 175.800 -0.071 0.000 1.064 140 F CA 0.528 58.490 58.000 -0.062 0.000 1.432 140 F CB -0.037 38.971 39.000 0.013 0.000 1.089 140 F HN 0.215 nan 8.300 nan 0.000 0.562 141 A N -0.878 121.975 122.820 0.056 0.000 1.975 141 A HA 0.071 4.391 4.320 -0.000 0.000 0.197 141 A C 1.503 179.083 177.584 -0.007 0.000 1.537 141 A CA 0.149 52.180 52.037 -0.010 0.000 0.972 141 A CB -0.785 18.222 19.000 0.011 0.000 1.019 141 A HN 0.262 nan 8.150 nan 0.000 0.488 142 L N 0.570 121.786 121.223 -0.012 0.000 2.034 142 L HA -0.201 4.139 4.340 -0.000 0.000 0.217 142 L C 2.189 178.998 176.870 -0.101 0.000 1.077 142 L CA 2.476 57.285 54.840 -0.052 0.000 0.769 142 L CB -0.667 41.350 42.059 -0.072 0.000 0.890 142 L HN 0.164 nan 8.230 nan 0.000 0.435 143 V N -0.222 119.624 119.914 -0.115 0.000 2.323 143 V HA -0.117 4.003 4.120 -0.000 0.000 0.244 143 V C 2.618 178.774 176.094 0.103 0.000 1.041 143 V CA 1.540 63.852 62.300 0.020 0.000 1.025 143 V CB -1.151 30.698 31.823 0.045 0.000 0.656 143 V HN 0.674 nan 8.190 nan 0.000 0.451 144 G N 0.541 109.407 108.800 0.111 0.000 2.679 144 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.222 144 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.222 144 G C 1.738 176.651 174.900 0.021 0.000 1.164 144 G CA 2.551 47.689 45.100 0.063 0.000 0.769 144 G HN 0.590 nan 8.290 nan 0.000 0.610 145 T N -1.590 112.978 114.554 0.023 0.000 2.595 145 T HA -0.256 4.094 4.350 -0.000 0.000 0.264 145 T C 2.073 176.768 174.700 -0.008 0.000 1.058 145 T CA 1.753 63.845 62.100 -0.013 0.000 1.166 145 T CB -0.840 68.088 68.868 0.100 0.000 0.863 145 T HN 0.417 nan 8.240 nan 0.000 0.415 146 H N 1.652 120.729 119.070 0.012 0.000 2.554 146 H HA 0.111 4.667 4.556 -0.000 0.000 0.290 146 H C 1.917 177.284 175.328 0.065 0.000 1.058 146 H CA 1.085 57.211 56.048 0.130 0.000 1.224 146 H CB -0.582 29.225 29.762 0.076 0.000 1.359 146 H HN 0.572 nan 8.280 nan 0.000 0.589 147 G N -1.650 107.208 108.800 0.096 0.000 3.393 147 G HA2 0.174 4.134 3.960 -0.000 0.000 0.255 147 G HA3 0.174 4.134 3.960 -0.000 0.000 0.255 147 G C 0.822 175.703 174.900 -0.030 0.000 1.097 147 G CA -0.112 44.981 45.100 -0.013 0.000 0.780 147 G HN 0.340 nan 8.290 nan 0.000 0.540 148 L N -1.979 119.251 121.223 0.012 0.000 2.641 148 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 148 L C 2.115 179.062 176.870 0.129 0.000 1.049 148 L CA -0.075 54.793 54.840 0.046 0.000 0.866 148 L CB -0.350 41.734 42.059 0.042 0.000 1.264 148 L HN 0.128 nan 8.230 nan 0.000 0.483 149 H N 0.213 119.293 119.070 0.016 0.000 2.390 149 H HA -0.123 4.433 4.556 -0.000 0.000 0.298 149 H C 1.144 176.449 175.328 -0.038 0.000 1.106 149 H CA 1.264 57.312 56.048 -0.001 0.000 1.297 149 H CB 0.316 30.041 29.762 -0.063 0.000 1.375 149 H HN 0.049 nan 8.280 nan 0.000 0.509 150 V N 1.585 121.498 119.914 -0.001 0.000 3.219 150 V HA -0.002 4.118 4.120 -0.000 0.000 0.377 150 V C 0.646 176.762 176.094 0.037 0.000 1.275 150 V CA 0.610 62.835 62.300 -0.126 0.000 1.366 150 V CB -0.011 31.629 31.823 -0.305 0.000 1.282 150 V HN 0.452 nan 8.190 nan 0.000 0.487 151 T N -0.827 113.789 114.554 0.104 0.000 3.280 151 T HA -0.022 4.328 4.350 -0.000 0.000 0.256 151 T C 2.006 176.813 174.700 0.177 0.000 0.995 151 T CA 0.907 63.086 62.100 0.132 0.000 1.144 151 T CB 0.139 69.058 68.868 0.085 0.000 1.140 151 T HN 0.593 nan 8.240 nan 0.000 0.423 152 S N 1.916 117.704 115.700 0.147 0.000 2.357 152 S HA 0.084 4.554 4.470 -0.000 0.000 0.221 152 S C 2.338 177.066 174.600 0.212 0.000 1.031 152 S CA 1.053 59.336 58.200 0.138 0.000 0.982 152 S CB -1.209 62.022 63.200 0.051 0.000 0.853 152 S HN 0.506 nan 8.310 nan 0.000 0.458 153 G N 0.576 109.517 108.800 0.235 0.000 2.708 153 G HA2 0.145 4.105 3.960 -0.000 0.000 0.210 153 G HA3 0.145 4.105 3.960 -0.000 0.000 0.210 153 G C 1.049 176.320 174.900 0.618 0.000 1.141 153 G CA 0.628 46.008 45.100 0.467 0.000 0.788 153 G HN 0.475 nan 8.290 nan 0.000 0.531 154 L N -1.097 120.405 121.223 0.466 0.000 2.781 154 L HA 0.522 4.862 4.340 -0.000 0.000 0.245 154 L C 1.918 179.012 176.870 0.373 0.000 1.118 154 L CA 0.463 55.636 54.840 0.554 0.000 0.918 154 L CB 0.203 42.556 42.059 0.489 0.000 1.246 154 L HN 0.116 nan 8.230 nan 0.000 0.526 155 I N -1.121 119.623 120.570 0.290 0.000 2.927 155 I HA -0.095 4.075 4.170 -0.000 0.000 0.268 155 I C 2.027 178.210 176.117 0.109 0.000 1.153 155 I CA 0.476 61.866 61.300 0.149 0.000 1.459 155 I CB -0.277 37.819 38.000 0.159 0.000 1.149 155 I HN 0.531 nan 8.210 nan 0.000 0.443 156 W N 2.463 123.756 121.300 -0.012 0.000 2.374 156 W HA -0.209 4.451 4.660 -0.000 0.000 0.288 156 W C 2.077 178.553 176.519 -0.072 0.000 1.218 156 W CA 0.916 58.231 57.345 -0.050 0.000 1.245 156 W CB -0.752 28.675 29.460 -0.055 0.000 1.126 156 W HN 0.132 nan 8.180 nan 0.000 0.545 157 M N 2.200 121.766 119.600 -0.056 0.000 2.066 157 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 157 M C 2.445 178.499 176.300 -0.411 0.000 1.074 157 M CA 3.084 58.210 55.300 -0.290 0.000 1.114 157 M CB -0.728 31.915 32.600 0.072 0.000 1.306 157 M HN -0.014 nan 8.290 nan 0.000 0.411 158 A N -0.331 122.174 122.820 -0.525 0.000 2.024 158 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 158 A C 2.038 179.314 177.584 -0.513 0.000 1.164 158 A CA 1.766 53.324 52.037 -0.799 0.000 0.643 158 A CB -1.070 16.895 19.000 -1.726 0.000 0.806 158 A HN 0.484 nan 8.150 nan 0.000 0.451 159 V N 0.093 119.786 119.914 -0.368 0.000 2.270 159 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 159 V C 2.485 178.419 176.094 -0.268 0.000 1.043 159 V CA 1.877 64.027 62.300 -0.250 0.000 1.014 159 V CB -0.705 31.028 31.823 -0.149 0.000 0.645 159 V HN 0.597 nan 8.190 nan 0.000 0.447 160 L N -0.743 120.260 121.223 -0.367 0.000 2.265 160 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 160 L C 2.439 179.131 176.870 -0.296 0.000 1.117 160 L CA 1.599 56.209 54.840 -0.382 0.000 0.782 160 L CB -0.533 41.155 42.059 -0.619 0.000 0.914 160 L HN 0.430 nan 8.230 nan 0.000 0.441 161 M N -0.237 119.183 119.600 -0.299 0.000 2.065 161 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 161 M C 2.272 178.472 176.300 -0.166 0.000 1.071 161 M CA 2.027 57.191 55.300 -0.226 0.000 1.109 161 M CB -0.196 32.252 32.600 -0.253 0.000 1.313 161 M HN 0.092 nan 8.290 nan 0.000 0.408 162 V N 0.166 119.981 119.914 -0.165 0.000 2.867 162 V HA -0.274 3.846 4.120 -0.000 0.000 0.260 162 V C 2.027 178.058 176.094 -0.104 0.000 1.099 162 V CA 2.284 64.517 62.300 -0.111 0.000 1.122 162 V CB -0.513 31.250 31.823 -0.099 0.000 0.708 162 V HN 0.726 nan 8.190 nan 0.000 0.490 163 Q N 0.054 119.773 119.800 -0.135 0.000 2.033 163 Q HA -0.052 4.288 4.340 -0.000 0.000 0.196 163 Q C 1.969 177.902 176.000 -0.111 0.000 0.970 163 Q CA 2.199 57.928 55.803 -0.123 0.000 0.828 163 Q CB -0.270 28.373 28.738 -0.158 0.000 0.895 163 Q HN 0.705 nan 8.270 nan 0.000 0.440 164 I N 0.906 121.399 120.570 -0.129 0.000 2.800 164 I HA -0.278 3.892 4.170 -0.000 0.000 0.266 164 I C 1.927 177.997 176.117 -0.079 0.000 1.249 164 I CA 0.519 61.754 61.300 -0.108 0.000 1.458 164 I CB -0.597 37.331 38.000 -0.120 0.000 1.093 164 I HN 0.285 nan 8.210 nan 0.000 0.466 165 A N 1.742 124.518 122.820 -0.073 0.000 1.889 165 A HA -0.147 4.173 4.320 -0.000 0.000 0.209 165 A C 2.365 179.922 177.584 -0.045 0.000 1.315 165 A CA 1.250 53.256 52.037 -0.052 0.000 0.611 165 A CB -0.720 18.253 19.000 -0.046 0.000 0.950 165 A HN 0.203 nan 8.150 nan 0.000 0.477 166 R N -0.844 119.631 120.500 -0.042 0.000 2.112 166 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 166 R C 2.520 178.798 176.300 -0.038 0.000 1.137 166 R CA 2.185 58.264 56.100 -0.035 0.000 0.944 166 R CB -0.357 29.924 30.300 -0.033 0.000 0.857 166 R HN 0.493 nan 8.270 nan 0.000 0.435 167 R N -0.447 120.025 120.500 -0.046 0.000 2.062 167 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 167 R C 0.421 176.693 176.300 -0.047 0.000 1.136 167 R CA 1.050 57.122 56.100 -0.046 0.000 0.948 167 R CB -0.331 29.935 30.300 -0.056 0.000 0.845 167 R HN 0.419 nan 8.270 nan 0.000 0.430 168 G N 0.506 109.273 108.800 -0.056 0.000 3.320 168 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.430 168 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.430 168 G C -0.813 174.054 174.900 -0.056 0.000 0.806 168 G CA -0.533 44.534 45.100 -0.055 0.000 0.746 168 G HN 0.051 nan 8.290 nan 0.000 0.414 169 L N 2.114 123.298 121.223 -0.065 0.000 2.400 169 L HA 0.951 5.291 4.340 -0.000 0.000 0.264 169 L C 1.222 178.057 176.870 -0.058 0.000 1.061 169 L CA 0.451 55.253 54.840 -0.062 0.000 0.799 169 L CB 2.011 44.026 42.059 -0.073 0.000 1.240 169 L HN 1.155 nan 8.230 nan 0.000 0.461 170 T N -3.277 111.245 114.554 -0.053 0.000 2.816 170 T HA 0.374 4.724 4.350 -0.000 0.000 0.299 170 T C -0.285 174.385 174.700 -0.050 0.000 1.230 170 T CA -0.790 61.280 62.100 -0.051 0.000 1.007 170 T CB 0.997 69.839 68.868 -0.042 0.000 1.289 170 T HN 0.474 nan 8.240 nan 0.000 0.508 171 S N 0.791 116.463 115.700 -0.048 0.000 2.711 171 S HA 0.148 4.618 4.470 -0.000 0.000 0.320 171 S C 1.341 175.915 174.600 -0.043 0.000 1.240 171 S CA 1.573 59.746 58.200 -0.045 0.000 1.034 171 S CB -1.369 61.809 63.200 -0.037 0.000 0.741 171 S HN 1.593 nan 8.310 nan 0.000 0.496 172 T N 3.368 117.897 114.554 -0.043 0.000 12.057 172 T HA -0.257 4.093 4.350 -0.000 0.000 0.412 172 T C 0.929 175.608 174.700 -0.036 0.000 1.495 172 T CA 1.563 63.640 62.100 -0.040 0.000 2.454 172 T CB -1.609 67.233 68.868 -0.043 0.000 2.808 172 T HN 0.764 nan 8.240 nan 0.000 0.847 173 N N 1.686 120.363 118.700 -0.038 0.000 2.521 173 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 173 N C 0.551 176.038 175.510 -0.038 0.000 1.146 173 N CA 0.400 53.429 53.050 -0.034 0.000 0.893 173 N CB -0.080 38.386 38.487 -0.035 0.000 0.975 173 N HN 0.574 nan 8.380 nan 0.000 0.451 174 R N 0.705 121.179 120.500 -0.043 0.000 2.248 174 R HA 0.174 4.514 4.340 -0.000 0.000 0.337 174 R C 0.555 176.834 176.300 -0.035 0.000 1.106 174 R CA 0.026 56.096 56.100 -0.050 0.000 0.959 174 R CB 0.684 30.947 30.300 -0.063 0.000 1.075 174 R HN 0.000 nan 8.270 nan 0.000 0.480 175 T N 2.589 117.125 114.554 -0.029 0.000 2.990 175 T HA -0.052 4.298 4.350 -0.000 0.000 0.237 175 T C 1.776 176.469 174.700 -0.012 0.000 1.009 175 T CA 0.545 62.642 62.100 -0.006 0.000 1.195 175 T CB 0.128 69.000 68.868 0.006 0.000 0.885 175 T HN 0.587 nan 8.240 nan 0.000 0.424 176 R N 1.861 122.342 120.500 -0.032 0.000 2.083 176 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 176 R C 2.367 178.646 176.300 -0.036 0.000 1.137 176 R CA 1.926 58.008 56.100 -0.029 0.000 0.951 176 R CB -1.261 28.960 30.300 -0.132 0.000 0.851 176 R HN 0.495 nan 8.270 nan 0.000 0.434 177 I N -1.378 119.141 120.570 -0.085 0.000 2.756 177 I HA -0.017 4.153 4.170 -0.000 0.000 0.262 177 I C 2.178 178.287 176.117 -0.013 0.000 1.225 177 I CA 1.358 62.617 61.300 -0.069 0.000 1.472 177 I CB -0.269 37.668 38.000 -0.105 0.000 1.094 177 I HN 0.176 nan 8.210 nan 0.000 0.454 178 M N -0.634 118.963 119.600 -0.004 0.000 2.441 178 M HA 0.085 4.565 4.480 -0.000 0.000 0.244 178 M C 1.970 178.318 176.300 0.080 0.000 1.122 178 M CA 0.454 55.769 55.300 0.024 0.000 1.041 178 M CB 0.153 32.757 32.600 0.006 0.000 1.438 178 M HN 0.619 nan 8.290 nan 0.000 0.484 179 C N 0.165 119.486 119.300 0.034 0.000 2.668 179 C HA -0.010 4.450 4.460 -0.000 0.000 0.283 179 C C 2.313 177.293 174.990 -0.016 0.000 1.317 179 C CA 0.342 59.297 59.018 -0.107 0.000 1.696 179 C CB -1.119 26.386 27.740 -0.392 0.000 2.138 179 C HN 0.591 nan 8.230 nan 0.000 0.520 180 L N 2.455 123.762 121.223 0.140 0.000 2.081 180 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 180 L C 2.426 179.534 176.870 0.396 0.000 1.080 180 L CA 2.577 57.666 54.840 0.415 0.000 0.754 180 L CB -1.250 41.138 42.059 0.548 0.000 0.893 180 L HN 0.582 nan 8.230 nan 0.000 0.433 181 S N -1.782 114.061 115.700 0.239 0.000 2.881 181 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 181 S C 1.379 176.132 174.600 0.255 0.000 0.965 181 S CA 0.642 58.956 58.200 0.190 0.000 0.998 181 S CB -0.459 62.787 63.200 0.076 0.000 0.795 181 S HN 0.555 nan 8.310 nan 0.000 0.518 182 L N -1.177 120.291 121.223 0.409 0.000 3.066 182 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 182 L C 1.414 178.646 176.870 0.604 0.000 1.101 182 L CA 0.142 55.280 54.840 0.496 0.000 1.022 182 L CB -0.195 42.237 42.059 0.620 0.000 1.600 182 L HN 0.421 nan 8.230 nan 0.000 0.559 183 F N 0.368 120.613 119.950 0.491 0.000 2.022 183 F HA -0.229 4.298 4.527 -0.000 0.000 0.293 183 F C 2.201 178.244 175.800 0.405 0.000 1.142 183 F CA 1.917 60.148 58.000 0.384 0.000 1.177 183 F CB -0.814 38.315 39.000 0.215 0.000 0.982 183 F HN 0.164 nan 8.300 nan 0.000 0.473 184 W N 1.209 122.463 121.300 -0.076 0.000 2.335 184 W HA -0.301 4.359 4.660 -0.000 0.000 0.311 184 W C 2.620 179.062 176.519 -0.129 0.000 1.213 184 W CA 2.365 59.584 57.345 -0.208 0.000 1.274 184 W CB -1.383 28.089 29.460 0.020 0.000 1.148 184 W HN 0.413 nan 8.180 nan 0.000 0.498 185 H N -0.715 118.502 119.070 0.245 0.000 2.492 185 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 185 H C 1.966 177.259 175.328 -0.058 0.000 1.095 185 H CA 2.399 58.431 56.048 -0.027 0.000 1.281 185 H CB -0.751 28.967 29.762 -0.072 0.000 1.374 185 H HN 0.164 nan 8.280 nan 0.000 0.545 186 F N -0.685 119.246 119.950 -0.032 0.000 2.262 186 F HA 0.014 4.541 4.527 -0.000 0.000 0.292 186 F C 2.037 177.765 175.800 -0.120 0.000 1.081 186 F CA 0.614 58.577 58.000 -0.063 0.000 1.355 186 F CB -0.606 38.381 39.000 -0.022 0.000 1.069 186 F HN 0.170 nan 8.300 nan 0.000 0.506 187 L N 0.721 121.742 121.223 -0.336 0.000 1.963 187 L HA -0.321 4.019 4.340 -0.000 0.000 0.220 187 L C 2.216 179.005 176.870 -0.135 0.000 1.076 187 L CA 2.421 57.032 54.840 -0.382 0.000 0.772 187 L CB -0.728 41.022 42.059 -0.515 0.000 0.892 187 L HN 0.221 nan 8.230 nan 0.000 0.435 188 D N -1.164 119.050 120.400 -0.309 0.000 2.172 188 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 188 D C 2.054 178.308 176.300 -0.077 0.000 0.999 188 D CA 1.515 55.248 54.000 -0.444 0.000 0.856 188 D CB 0.035 40.417 40.800 -0.697 0.000 0.934 188 D HN 0.190 nan 8.370 nan 0.000 0.453 189 V N -0.215 119.573 119.914 -0.211 0.000 2.282 189 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 189 V C 2.553 178.592 176.094 -0.091 0.000 1.057 189 V CA 1.523 63.753 62.300 -0.117 0.000 1.032 189 V CB -0.573 31.150 31.823 -0.166 0.000 0.645 189 V HN 0.174 nan 8.190 nan 0.000 0.447 190 V N -1.115 118.685 119.914 -0.191 0.000 2.720 190 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 190 V C 1.921 178.040 176.094 0.043 0.000 1.082 190 V CA 1.822 64.076 62.300 -0.077 0.000 1.101 190 V CB -0.634 31.240 31.823 0.086 0.000 0.693 190 V HN 0.813 nan 8.190 nan 0.000 0.479 191 W N -0.217 121.106 121.300 0.039 0.000 3.139 191 W HA 0.215 4.875 4.660 -0.000 0.000 0.260 191 W C 1.510 178.052 176.519 0.039 0.000 1.312 191 W CA 0.171 57.530 57.345 0.023 0.000 1.606 191 W CB 0.354 30.045 29.460 0.386 0.000 1.118 191 W HN 0.271 nan 8.180 nan 0.000 0.675 192 I N 1.014 121.644 120.570 0.099 0.000 3.764 192 I HA -0.034 4.136 4.170 -0.000 0.000 0.312 192 I C 0.282 176.408 176.117 0.015 0.000 1.340 192 I CA 0.296 61.645 61.300 0.082 0.000 1.195 192 I CB -0.558 37.508 38.000 0.110 0.000 1.068 192 I HN -0.118 nan 8.210 nan 0.000 0.421 193 C N -2.317 116.937 119.300 -0.077 0.000 3.071 193 C HA 0.081 4.541 4.460 -0.000 0.000 0.408 193 C C 2.217 177.136 174.990 -0.118 0.000 1.708 193 C CA 0.002 58.995 59.018 -0.041 0.000 2.195 193 C CB -0.272 27.469 27.740 0.002 0.000 2.436 193 C HN 0.256 nan 8.230 nan 0.000 0.572 194 V N 2.214 121.979 119.914 -0.248 0.000 2.258 194 V HA -0.393 3.727 4.120 -0.000 0.000 0.259 194 V C 2.011 177.876 176.094 -0.382 0.000 1.076 194 V CA 3.239 65.298 62.300 -0.402 0.000 1.084 194 V CB -0.900 30.305 31.823 -1.030 0.000 0.706 194 V HN 0.588 nan 8.190 nan 0.000 0.461 195 F N 1.221 120.741 119.950 -0.717 0.000 2.163 195 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 195 F C 2.024 177.744 175.800 -0.133 0.000 1.094 195 F CA 1.870 59.569 58.000 -0.502 0.000 1.290 195 F CB -0.600 38.104 39.000 -0.494 0.000 1.017 195 F HN 0.121 nan 8.300 nan 0.000 0.483 196 T N 0.715 115.156 114.554 -0.187 0.000 3.722 196 T HA 0.161 4.511 4.350 -0.000 0.000 0.247 196 T C 0.957 175.582 174.700 -0.125 0.000 1.004 196 T CA 0.796 62.793 62.100 -0.172 0.000 0.947 196 T CB -0.320 68.548 68.868 -0.000 0.000 1.114 196 T HN 0.286 nan 8.240 nan 0.000 0.633 197 V N -1.169 118.649 119.914 -0.160 0.000 4.496 197 V HA -0.031 4.089 4.120 -0.000 0.000 0.146 197 V C 1.631 177.656 176.094 -0.114 0.000 1.365 197 V CA 0.264 62.497 62.300 -0.112 0.000 1.001 197 V CB -0.198 31.572 31.823 -0.088 0.000 1.083 197 V HN 0.226 nan 8.190 nan 0.000 0.624 198 V N 0.701 120.545 119.914 -0.117 0.000 2.232 198 V HA -0.112 4.008 4.120 -0.000 0.000 0.239 198 V C 2.074 178.229 176.094 0.102 0.000 1.040 198 V CA 2.757 65.062 62.300 0.008 0.000 0.996 198 V CB -0.897 30.986 31.823 0.099 0.000 0.638 198 V HN 0.616 nan 8.190 nan 0.000 0.453 199 Y N 1.278 121.493 120.300 -0.141 0.000 2.026 199 Y HA -0.246 4.304 4.550 -0.000 0.000 0.253 199 Y C 2.419 178.150 175.900 -0.281 0.000 1.098 199 Y CA 1.976 59.968 58.100 -0.180 0.000 1.074 199 Y CB -1.674 36.803 38.460 0.028 0.000 0.971 199 Y HN 0.284 nan 8.280 nan 0.000 0.482 200 L N -0.714 120.318 121.223 -0.319 0.000 1.944 200 L HA -0.245 4.095 4.340 -0.000 0.000 0.218 200 L C 2.439 179.311 176.870 0.005 0.000 1.075 200 L CA 2.583 57.384 54.840 -0.066 0.000 0.767 200 L CB -1.541 40.346 42.059 -0.286 0.000 0.890 200 L HN 0.324 nan 8.230 nan 0.000 0.434 201 M N 0.384 119.941 119.600 -0.071 0.000 2.115 201 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 201 M C 2.065 178.362 176.300 -0.005 0.000 1.071 201 M CA 2.541 57.824 55.300 -0.027 0.000 1.100 201 M CB -0.903 31.678 32.600 -0.031 0.000 1.292 201 M HN 0.526 nan 8.290 nan 0.000 0.415 202 G N -0.252 108.551 108.800 0.005 0.000 2.942 202 G HA2 0.141 4.101 3.960 -0.000 0.000 0.199 202 G HA3 0.141 4.101 3.960 -0.000 0.000 0.199 202 G C 0.513 175.360 174.900 -0.087 0.000 1.440 202 G CA 1.506 46.611 45.100 0.010 0.000 0.815 202 G HN 1.239 nan 8.290 nan 0.000 0.675 203 A N 0.000 122.721 122.820 -0.165 0.000 2.254 203 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 203 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 203 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 203 A HN 0.000 nan 8.150 nan 0.000 0.486